REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3lpf_1_B DATA FIRST_RESID -1 DATA SEQUENCE SHXLRPVETP TREIKKLDGL WAFSLDRENC GIDQRWWESA LQESRAIAVP DATA SEQUENCE GSFNDQFADA DIRNYAGNVW YQREVFIPKG WAGQRIVLRF DAVTHYGKVW DATA SEQUENCE VNNQEVXEHQ GGYTPFEADV TPYVIAGKSV RITVCVNNEL NWQTIPPGXV DATA SEQUENCE ITDENGKKKQ SYFHDFFNYA GIHRSVXLYT TPNTWVDDIT VVTHVAQDCN DATA SEQUENCE HASVDWQVVA NGDVSVELRD ADQQVVATGQ GTSGTLQVVN PHLWQPGEGY DATA SEQUENCE LYELCVTAKS QTECDIYPLR VGIRSVAVKG EQFLINHKPF YFTGFGRHED DATA SEQUENCE ADLRGKGFDN VLXVHDHALX DWIGANSYRT SHYPYAEEXL DWADEHGIVV DATA SEQUENCE IDETAAVGFN LSLGIGFEAG NKPKELYSEE AVNGETQQAH LQAIKELIAR DATA SEQUENCE DKNHPSVVXW SIANEPDTRP QGAREYFAPL AEATRKLDPT RPITCVNVXF DATA SEQUENCE CDAHTDTISD LFDVLCLNRY YGWYVQSGDL ETAEKVLEKE LLAWQEKLHQ DATA SEQUENCE PIIITEYGVD TLAGLHSXYT DXWSEEYQCA WLDXYHRVFD RVSAVVGEQV DATA SEQUENCE WNFADFATSQ GILRVGGNKK GIFTRDRKPK SAAFLLQKRW TGXNFGEKPQ DATA SEQUENCE QGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.563 174.600 -0.062 0.000 1.055 -1 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 -1 S CB 0.000 63.309 63.200 0.182 0.000 0.593 3 R N 4.479 125.071 120.500 0.153 0.000 2.399 3 R HA 0.270 4.616 4.340 0.010 0.000 0.324 3 R C -2.314 174.043 176.300 0.095 0.000 1.030 3 R CA -0.668 55.503 56.100 0.117 0.000 0.984 3 R CB 0.473 30.859 30.300 0.143 0.000 0.961 3 R HN 0.130 nan 8.270 nan 0.000 0.433 4 P HA -0.017 nan 4.420 nan 0.000 0.265 4 P C -1.020 176.207 177.300 -0.122 0.000 1.193 4 P CA -0.043 62.938 63.100 -0.198 0.000 0.765 4 P CB 0.943 32.327 31.700 -0.526 0.000 0.823 5 V N 2.368 122.204 119.914 -0.129 0.000 3.160 5 V HA 0.237 4.364 4.120 0.010 0.000 0.310 5 V C 0.663 176.693 176.094 -0.108 0.000 1.181 5 V CA -0.536 61.675 62.300 -0.149 0.000 1.047 5 V CB 2.390 34.055 31.823 -0.264 0.000 1.068 5 V HN 0.462 nan 8.190 nan 0.000 0.441 6 E N 0.037 120.189 120.200 -0.080 0.000 2.411 6 E HA 0.120 4.476 4.350 0.010 0.000 0.204 6 E C 0.820 177.409 176.600 -0.019 0.000 1.059 6 E CA 0.127 56.508 56.400 -0.031 0.000 1.112 6 E CB 0.772 30.468 29.700 -0.008 0.000 1.168 6 E HN 0.786 nan 8.360 nan 0.000 0.445 7 T N 0.556 115.093 114.554 -0.028 0.000 2.904 7 T HA 0.075 4.431 4.350 0.010 0.000 0.243 7 T C -1.333 173.367 174.700 0.000 0.000 1.024 7 T CA 0.248 62.340 62.100 -0.013 0.000 1.158 7 T CB -0.104 68.751 68.868 -0.022 0.000 0.867 7 T HN 0.097 nan 8.240 nan 0.000 0.429 8 P HA 0.410 nan 4.420 nan 0.000 0.269 8 P C -0.649 176.636 177.300 -0.025 0.000 1.478 8 P CA 0.123 63.223 63.100 0.001 0.000 1.045 8 P CB 0.447 32.162 31.700 0.025 0.000 1.512 9 T N 0.077 114.619 114.554 -0.019 0.000 2.933 9 T HA 0.574 4.930 4.350 0.010 0.000 0.305 9 T C -0.674 174.015 174.700 -0.018 0.000 1.092 9 T CA -0.526 61.552 62.100 -0.037 0.000 1.008 9 T CB 2.159 71.071 68.868 0.072 0.000 1.102 9 T HN -0.118 nan 8.240 nan 0.000 0.469 10 R N 1.337 121.809 120.500 -0.046 0.000 2.707 10 R HA 0.624 4.970 4.340 0.010 0.000 0.272 10 R C -1.463 174.962 176.300 0.208 0.000 1.011 10 R CA -1.023 55.130 56.100 0.088 0.000 0.893 10 R CB 1.951 32.349 30.300 0.163 0.000 1.233 10 R HN 0.455 nan 8.270 nan 0.000 0.464 11 E N 1.239 121.597 120.200 0.263 0.000 2.238 11 E HA 0.398 4.754 4.350 0.010 0.000 0.267 11 E C -0.816 175.971 176.600 0.312 0.000 0.887 11 E CA -0.606 55.999 56.400 0.341 0.000 0.769 11 E CB 2.174 31.984 29.700 0.183 0.000 1.187 11 E HN 0.319 nan 8.360 nan 0.000 0.416 12 I N 2.756 123.523 120.570 0.329 0.000 2.312 12 I HA 0.155 4.331 4.170 0.010 0.000 0.291 12 I C -0.236 175.955 176.117 0.123 0.000 1.031 12 I CA -0.576 60.809 61.300 0.141 0.000 1.293 12 I CB 0.622 38.637 38.000 0.025 0.000 1.403 12 I HN 0.317 nan 8.210 nan 0.000 0.484 13 K N 6.330 126.782 120.400 0.086 0.000 2.270 13 K HA 0.172 4.498 4.320 0.010 0.000 0.276 13 K C 0.522 177.162 176.600 0.066 0.000 1.023 13 K CA -0.293 56.034 56.287 0.066 0.000 0.955 13 K CB 0.842 33.378 32.500 0.059 0.000 0.975 13 K HN 0.350 nan 8.250 nan 0.000 0.471 14 K N 2.738 123.186 120.400 0.080 0.000 2.387 14 K HA 0.058 4.384 4.320 0.010 0.000 0.203 14 K C 1.164 177.922 176.600 0.263 0.000 1.030 14 K CA 0.028 56.379 56.287 0.106 0.000 1.099 14 K CB 0.136 32.711 32.500 0.124 0.000 0.863 14 K HN 0.460 nan 8.250 nan 0.000 0.529 15 L N 1.879 123.221 121.223 0.199 0.000 2.450 15 L HA -0.117 4.230 4.340 0.010 0.000 0.224 15 L C -0.557 176.458 176.870 0.241 0.000 1.149 15 L CA 0.977 55.946 54.840 0.215 0.000 0.816 15 L CB -0.428 41.704 42.059 0.123 0.000 0.932 15 L HN 0.063 nan 8.230 nan 0.000 0.449 16 D N -0.556 119.954 120.400 0.183 0.000 2.658 16 D HA -0.015 4.631 4.640 0.010 0.000 0.230 16 D C 1.240 177.689 176.300 0.249 0.000 1.118 16 D CA 0.974 55.058 54.000 0.140 0.000 0.848 16 D CB 0.978 41.817 40.800 0.065 0.000 1.160 16 D HN 0.247 nan 8.370 nan 0.000 0.497 17 G N 2.565 111.503 108.800 0.229 0.000 2.395 17 G HA2 -0.060 3.906 3.960 0.010 0.000 0.214 17 G HA3 -0.060 3.906 3.960 0.010 0.000 0.214 17 G C 0.556 175.726 174.900 0.450 0.000 1.177 17 G CA -0.205 45.075 45.100 0.300 0.000 0.794 17 G HN 0.453 nan 8.290 nan 0.000 0.532 18 L N 1.333 122.737 121.223 0.302 0.000 2.385 18 L HA 0.303 4.649 4.340 0.010 0.000 0.281 18 L C -0.488 176.614 176.870 0.387 0.000 1.106 18 L CA -0.773 54.260 54.840 0.321 0.000 0.856 18 L CB 0.337 42.512 42.059 0.193 0.000 1.186 18 L HN 0.174 nan 8.230 nan 0.000 0.453 19 W N 1.825 123.246 121.300 0.203 0.000 2.578 19 W HA 0.692 5.359 4.660 0.011 0.000 0.364 19 W C 0.105 176.775 176.519 0.252 0.000 1.144 19 W CA -0.787 56.708 57.345 0.251 0.000 1.242 19 W CB 1.241 30.929 29.460 0.380 0.000 1.382 19 W HN 0.389 nan 8.180 nan 0.000 0.625 20 A N 1.573 124.676 122.820 0.471 0.000 2.316 20 A HA 0.711 5.038 4.320 0.010 0.000 0.284 20 A C -1.698 176.124 177.584 0.398 0.000 1.115 20 A CA -0.225 52.008 52.037 0.328 0.000 0.812 20 A CB 0.323 19.440 19.000 0.194 0.000 1.064 20 A HN 0.540 nan 8.150 nan 0.000 0.489 21 F N 1.633 121.634 119.950 0.084 0.000 2.591 21 F HA 0.648 5.182 4.527 0.011 0.000 0.309 21 F C -0.164 175.577 175.800 -0.098 0.000 1.098 21 F CA 0.193 58.172 58.000 -0.036 0.000 0.937 21 F CB 2.113 41.080 39.000 -0.055 0.000 1.250 21 F HN 0.879 nan 8.300 nan 0.000 0.447 22 S N 5.436 120.527 115.700 -1.015 0.000 2.547 22 S HA 0.714 5.191 4.470 0.010 0.000 0.270 22 S C -1.767 172.323 174.600 -0.851 0.000 1.150 22 S CA -0.956 56.726 58.200 -0.864 0.000 0.850 22 S CB 1.189 64.129 63.200 -0.434 0.000 1.118 22 S HN 0.798 nan 8.310 nan 0.000 0.461 23 L N 1.941 122.780 121.223 -0.640 0.000 2.439 23 L HA 0.560 4.906 4.340 0.010 0.000 0.261 23 L C -0.011 176.861 176.870 0.004 0.000 1.153 23 L CA -0.401 54.158 54.840 -0.468 0.000 0.808 23 L CB 0.479 42.182 42.059 -0.594 0.000 1.126 23 L HN 0.773 nan 8.230 nan 0.000 0.460 24 D N 0.435 120.937 120.400 0.169 0.000 2.502 24 D HA 0.201 4.847 4.640 0.010 0.000 0.301 24 D C 0.853 177.300 176.300 0.245 0.000 1.202 24 D CA -0.354 53.817 54.000 0.285 0.000 0.878 24 D CB 0.474 41.471 40.800 0.330 0.000 1.062 24 D HN 0.336 nan 8.370 nan 0.000 0.499 25 R N 0.332 120.970 120.500 0.230 0.000 2.285 25 R HA -0.011 4.335 4.340 0.010 0.000 0.213 25 R C 0.791 177.167 176.300 0.126 0.000 1.068 25 R CA 0.813 57.059 56.100 0.244 0.000 1.004 25 R CB 0.495 30.922 30.300 0.211 0.000 0.873 25 R HN 0.202 nan 8.270 nan 0.000 0.467 26 E N -0.320 119.929 120.200 0.083 0.000 2.476 26 E HA 0.003 4.359 4.350 0.010 0.000 0.199 26 E C 0.001 176.592 176.600 -0.014 0.000 1.021 26 E CA -0.084 56.332 56.400 0.027 0.000 0.907 26 E CB 0.065 29.778 29.700 0.020 0.000 0.974 26 E HN 0.075 nan 8.360 nan 0.000 0.489 27 N N 0.732 119.426 118.700 -0.010 0.000 2.710 27 N HA -0.212 4.534 4.740 0.010 0.000 0.249 27 N C 0.595 176.040 175.510 -0.108 0.000 1.059 27 N CA 0.914 53.943 53.050 -0.035 0.000 0.720 27 N CB -1.735 36.748 38.487 -0.008 0.000 0.983 27 N HN 0.394 nan 8.380 nan 0.000 0.544 28 C N -4.122 115.044 119.300 -0.222 0.000 2.855 28 C HA 0.605 5.071 4.460 0.010 0.000 0.279 28 C C 2.372 177.037 174.990 -0.541 0.000 1.270 28 C CA 0.206 59.062 59.018 -0.270 0.000 1.702 28 C CB -0.392 27.237 27.740 -0.186 0.000 1.949 28 C HN 0.424 nan 8.230 nan 0.000 0.618 29 G N 1.797 110.144 108.800 -0.756 0.000 2.402 29 G HA2 -0.031 3.935 3.960 0.010 0.000 0.216 29 G HA3 -0.031 3.935 3.960 0.010 0.000 0.216 29 G C 1.479 176.069 174.900 -0.517 0.000 1.162 29 G CA 1.042 45.341 45.100 -1.336 0.000 0.777 29 G HN 0.585 nan 8.290 nan 0.000 0.539 30 I N 0.960 121.522 120.570 -0.013 0.000 2.286 30 I HA -0.065 4.111 4.170 0.010 0.000 0.245 30 I C 2.062 178.268 176.117 0.149 0.000 1.104 30 I CA 0.857 62.281 61.300 0.206 0.000 1.397 30 I CB -0.136 37.987 38.000 0.205 0.000 1.072 30 I HN 0.030 nan 8.210 nan 0.000 0.417 31 D N 0.770 121.171 120.400 0.002 0.000 2.144 31 D HA -0.198 4.448 4.640 0.010 0.000 0.199 31 D C 1.905 178.168 176.300 -0.061 0.000 0.984 31 D CA 1.264 55.257 54.000 -0.012 0.000 0.834 31 D CB -0.242 40.533 40.800 -0.041 0.000 0.955 31 D HN 0.472 nan 8.370 nan 0.000 0.465 32 Q N -0.280 119.422 119.800 -0.164 0.000 2.360 32 Q HA 0.192 4.539 4.340 0.010 0.000 0.202 32 Q C -0.221 175.670 176.000 -0.181 0.000 0.915 32 Q CA -0.237 55.476 55.803 -0.149 0.000 0.943 32 Q CB 0.598 29.262 28.738 -0.124 0.000 1.064 32 Q HN 0.130 nan 8.270 nan 0.000 0.511 33 R N -0.439 119.919 120.500 -0.236 0.000 3.205 33 R HA -0.203 4.143 4.340 0.010 0.000 0.249 33 R C -0.186 175.755 176.300 -0.598 0.000 0.937 33 R CA -0.097 55.575 56.100 -0.712 0.000 0.641 33 R CB -1.324 28.478 30.300 -0.831 0.000 1.114 33 R HN 0.405 nan 8.270 nan 0.000 0.451 34 W N -0.104 120.877 121.300 -0.531 0.000 2.350 34 W HA -0.184 4.482 4.660 0.010 0.000 0.289 34 W C 1.925 178.188 176.519 -0.428 0.000 1.215 34 W CA 1.427 58.430 57.345 -0.570 0.000 1.236 34 W CB -0.663 28.230 29.460 -0.945 0.000 1.130 34 W HN 0.713 nan 8.180 nan 0.000 0.541 35 W N 0.601 121.776 121.300 -0.208 0.000 3.077 35 W HA 0.150 4.816 4.660 0.010 0.000 0.245 35 W C 1.203 177.692 176.519 -0.050 0.000 1.316 35 W CA 0.659 57.942 57.345 -0.103 0.000 1.537 35 W CB -1.043 28.271 29.460 -0.243 0.000 1.131 35 W HN -0.088 nan 8.180 nan 0.000 0.695 36 E N 0.984 120.810 120.200 -0.623 0.000 2.230 36 E HA -0.019 4.337 4.350 0.010 0.000 0.192 36 E C 1.024 177.503 176.600 -0.202 0.000 0.987 36 E CA 0.984 57.114 56.400 -0.451 0.000 0.841 36 E CB 0.076 29.432 29.700 -0.574 0.000 0.783 36 E HN 0.305 nan 8.360 nan 0.000 0.481 37 S N -0.306 115.282 115.700 -0.187 0.000 2.740 37 S HA 0.666 5.142 4.470 0.010 0.000 0.300 37 S C -0.344 174.188 174.600 -0.114 0.000 1.147 37 S CA -0.873 57.249 58.200 -0.130 0.000 0.871 37 S CB 1.534 64.643 63.200 -0.151 0.000 1.173 37 S HN 0.081 nan 8.310 nan 0.000 0.510 38 A N 1.221 123.979 122.820 -0.104 0.000 2.548 38 A HA 0.387 4.713 4.320 0.010 0.000 0.247 38 A C 0.545 178.013 177.584 -0.193 0.000 1.067 38 A CA -0.356 51.621 52.037 -0.099 0.000 0.757 38 A CB -1.054 17.895 19.000 -0.084 0.000 0.996 38 A HN 0.781 nan 8.150 nan 0.000 0.504 39 L N 2.286 123.395 121.223 -0.190 0.000 2.628 39 L HA -0.109 4.237 4.340 0.010 0.000 0.292 39 L C 0.756 177.398 176.870 -0.379 0.000 1.250 39 L CA 0.342 54.959 54.840 -0.372 0.000 0.892 39 L CB -0.228 41.688 42.059 -0.239 0.000 1.138 39 L HN 0.862 nan 8.230 nan 0.000 0.502 40 Q N 1.402 120.877 119.800 -0.542 0.000 2.207 40 Q HA 0.365 4.711 4.340 0.010 0.000 0.237 40 Q C -0.005 175.775 176.000 -0.367 0.000 0.998 40 Q CA -0.946 54.627 55.803 -0.382 0.000 0.951 40 Q CB 0.445 28.969 28.738 -0.357 0.000 1.213 40 Q HN 0.390 nan 8.270 nan 0.000 0.499 41 E N -0.542 119.507 120.200 -0.252 0.000 2.403 41 E HA -0.211 4.145 4.350 0.010 0.000 0.241 41 E C -1.008 175.467 176.600 -0.208 0.000 1.201 41 E CA 0.885 57.159 56.400 -0.210 0.000 0.721 41 E CB -1.444 28.124 29.700 -0.220 0.000 1.245 41 E HN 0.612 nan 8.360 nan 0.000 0.392 42 S N -0.815 114.782 115.700 -0.172 0.000 2.719 42 S HA 0.845 5.321 4.470 0.010 0.000 0.285 42 S C 0.343 174.916 174.600 -0.045 0.000 1.137 42 S CA -0.327 57.800 58.200 -0.121 0.000 1.012 42 S CB 2.272 65.424 63.200 -0.079 0.000 1.134 42 S HN 0.457 nan 8.310 nan 0.000 0.544 43 R N -1.417 119.106 120.500 0.038 0.000 2.712 43 R HA 0.711 5.058 4.340 0.010 0.000 0.272 43 R C -1.288 175.125 176.300 0.188 0.000 1.032 43 R CA -1.008 55.139 56.100 0.079 0.000 0.874 43 R CB 0.760 31.077 30.300 0.028 0.000 1.256 43 R HN 0.844 nan 8.270 nan 0.000 0.468 44 A N 1.791 124.727 122.820 0.193 0.000 2.425 44 A HA 0.538 4.864 4.320 0.010 0.000 0.249 44 A C -0.271 177.504 177.584 0.318 0.000 1.084 44 A CA -0.317 51.866 52.037 0.244 0.000 0.781 44 A CB 0.160 19.272 19.000 0.186 0.000 1.019 44 A HN 0.659 nan 8.150 nan 0.000 0.490 45 I N 0.696 121.456 120.570 0.316 0.000 2.865 45 I HA 0.655 4.831 4.170 0.010 0.000 0.302 45 I C 0.023 176.268 176.117 0.214 0.000 1.140 45 I CA -0.808 60.631 61.300 0.232 0.000 1.021 45 I CB 2.048 40.108 38.000 0.100 0.000 1.233 45 I HN 0.747 nan 8.210 nan 0.000 0.427 46 A N 5.696 128.575 122.820 0.098 0.000 2.306 46 A HA 0.665 4.991 4.320 0.010 0.000 0.314 46 A C -1.080 176.545 177.584 0.068 0.000 1.164 46 A CA -0.436 51.666 52.037 0.109 0.000 0.822 46 A CB 1.376 20.400 19.000 0.040 0.000 1.130 46 A HN 0.723 nan 8.150 nan 0.000 0.496 47 V N 2.681 122.635 119.914 0.067 0.000 2.588 47 V HA 0.805 4.931 4.120 0.010 0.000 0.304 47 V C -2.940 173.176 176.094 0.037 0.000 1.042 47 V CA -2.225 60.039 62.300 -0.060 0.000 0.877 47 V CB 2.259 33.823 31.823 -0.432 0.000 0.996 47 V HN 0.745 nan 8.190 nan 0.000 0.425 48 P HA 0.812 nan 4.420 nan 0.000 0.292 48 P C -0.285 177.025 177.300 0.017 0.000 1.283 48 P CA -0.063 63.044 63.100 0.011 0.000 0.835 48 P CB 1.795 33.544 31.700 0.081 0.000 1.017 49 G N 0.352 109.171 108.800 0.033 0.000 2.387 49 G HA2 0.362 4.328 3.960 0.010 0.000 0.294 49 G HA3 0.362 4.328 3.960 0.010 0.000 0.294 49 G C -1.262 173.705 174.900 0.113 0.000 1.509 49 G CA -0.540 44.560 45.100 0.000 0.000 0.806 49 G HN 0.335 nan 8.290 nan 0.000 0.546 50 S N -0.222 115.495 115.700 0.029 0.000 2.572 50 S HA 0.322 4.798 4.470 0.010 0.000 0.279 50 S C 1.272 175.895 174.600 0.038 0.000 1.341 50 S CA 0.137 58.415 58.200 0.130 0.000 1.043 50 S CB 0.569 63.761 63.200 -0.014 0.000 0.887 50 S HN 0.940 nan 8.310 nan 0.000 0.516 51 F N 1.914 121.949 119.950 0.141 0.000 2.259 51 F HA 0.024 4.558 4.527 0.011 0.000 0.298 51 F C 1.583 177.429 175.800 0.076 0.000 1.088 51 F CA 0.607 58.609 58.000 0.003 0.000 1.358 51 F CB -1.010 37.998 39.000 0.012 0.000 1.040 51 F HN 0.491 nan 8.300 nan 0.000 0.505 52 N N 1.057 119.702 118.700 -0.091 0.000 2.037 52 N HA -0.218 4.528 4.740 0.010 0.000 0.196 52 N C 0.615 176.245 175.510 0.200 0.000 1.034 52 N CA 2.096 55.248 53.050 0.169 0.000 0.861 52 N CB -0.520 38.109 38.487 0.236 0.000 1.039 52 N HN 0.388 nan 8.380 nan 0.000 0.427 53 D N 0.183 120.627 120.400 0.074 0.000 2.363 53 D HA 0.068 4.714 4.640 0.010 0.000 0.214 53 D C 1.344 177.551 176.300 -0.155 0.000 1.093 53 D CA 0.126 54.125 54.000 -0.002 0.000 0.837 53 D CB 0.119 40.922 40.800 0.004 0.000 0.948 53 D HN 0.291 nan 8.370 nan 0.000 0.507 54 Q N -0.709 118.847 119.800 -0.408 0.000 2.369 54 Q HA -0.017 4.329 4.340 0.010 0.000 0.206 54 Q C 0.450 176.097 176.000 -0.589 0.000 0.963 54 Q CA 0.813 56.222 55.803 -0.656 0.000 0.894 54 Q CB 0.164 28.228 28.738 -1.123 0.000 0.965 54 Q HN 0.323 nan 8.270 nan 0.000 0.475 55 F N -1.563 118.414 119.950 0.045 0.000 2.706 55 F HA 0.424 4.957 4.527 0.011 0.000 0.313 55 F C 0.864 176.694 175.800 0.050 0.000 1.096 55 F CA -0.071 57.959 58.000 0.051 0.000 1.219 55 F CB 0.351 39.396 39.000 0.075 0.000 1.051 55 F HN -0.134 nan 8.300 nan 0.000 0.568 56 A N 0.824 123.735 122.820 0.151 0.000 2.832 56 A HA -0.263 4.064 4.320 0.010 0.000 0.280 56 A C -0.042 177.622 177.584 0.133 0.000 1.464 56 A CA 1.166 53.267 52.037 0.106 0.000 0.804 56 A CB -2.242 16.805 19.000 0.078 0.000 1.020 56 A HN 0.370 nan 8.150 nan 0.000 0.563 57 D N -1.477 119.037 120.400 0.190 0.000 2.481 57 D HA 0.729 5.376 4.640 0.010 0.000 0.246 57 D C 0.942 177.346 176.300 0.173 0.000 1.109 57 D CA 0.372 54.476 54.000 0.173 0.000 0.845 57 D CB 1.323 42.239 40.800 0.193 0.000 1.160 57 D HN 0.530 nan 8.370 nan 0.000 0.534 58 A N 3.745 126.643 122.820 0.130 0.000 1.902 58 A HA -0.163 4.163 4.320 0.010 0.000 0.217 58 A C 1.643 179.332 177.584 0.174 0.000 1.181 58 A CA 1.320 53.435 52.037 0.130 0.000 0.623 58 A CB -0.274 18.781 19.000 0.092 0.000 0.818 58 A HN 0.613 nan 8.150 nan 0.000 0.443 59 D N -0.031 120.467 120.400 0.164 0.000 2.149 59 D HA -0.136 4.510 4.640 0.010 0.000 0.198 59 D C 1.763 178.224 176.300 0.269 0.000 0.990 59 D CA 1.229 55.342 54.000 0.189 0.000 0.839 59 D CB -0.247 40.638 40.800 0.142 0.000 0.948 59 D HN 0.563 nan 8.370 nan 0.000 0.460 60 I N 0.063 120.800 120.570 0.277 0.000 2.480 60 I HA -0.112 4.064 4.170 0.010 0.000 0.251 60 I C 2.504 178.934 176.117 0.523 0.000 1.124 60 I CA 0.326 61.851 61.300 0.376 0.000 1.444 60 I CB -0.083 38.146 38.000 0.382 0.000 1.098 60 I HN -0.105 nan 8.210 nan 0.000 0.428 61 R N 1.682 122.423 120.500 0.401 0.000 2.096 61 R HA -0.157 4.189 4.340 0.010 0.000 0.235 61 R C 1.199 177.758 176.300 0.432 0.000 1.127 61 R CA 2.099 58.418 56.100 0.365 0.000 0.968 61 R CB -0.212 30.205 30.300 0.195 0.000 0.861 61 R HN 0.401 nan 8.270 nan 0.000 0.440 62 N N -0.807 118.116 118.700 0.372 0.000 2.230 62 N HA -0.012 4.734 4.740 0.010 0.000 0.202 62 N C -0.799 174.892 175.510 0.300 0.000 1.119 62 N CA -0.373 52.870 53.050 0.321 0.000 0.851 62 N CB 0.268 38.889 38.487 0.225 0.000 0.990 62 N HN 0.161 nan 8.380 nan 0.000 0.497 63 Y N 2.254 122.721 120.300 0.278 0.000 2.702 63 Y HA 0.161 4.716 4.550 0.009 0.000 0.336 63 Y C -0.110 175.928 175.900 0.230 0.000 1.235 63 Y CA -0.621 57.625 58.100 0.243 0.000 1.492 63 Y CB 0.392 39.025 38.460 0.288 0.000 1.308 63 Y HN -0.015 nan 8.280 nan 0.000 0.589 64 A N 4.387 126.863 122.820 -0.575 0.000 2.343 64 A HA 0.813 5.139 4.320 0.010 0.000 0.308 64 A C 0.041 177.255 177.584 -0.617 0.000 1.092 64 A CA 0.207 52.023 52.037 -0.368 0.000 0.751 64 A CB 1.022 19.907 19.000 -0.192 0.000 1.203 64 A HN 1.573 nan 8.150 nan 0.000 0.452 65 G N 1.635 110.336 108.800 -0.165 0.000 2.295 65 G HA2 0.067 4.033 3.960 0.010 0.000 0.155 65 G HA3 0.067 4.033 3.960 0.010 0.000 0.155 65 G C -1.424 173.589 174.900 0.188 0.000 1.307 65 G CA -0.740 44.337 45.100 -0.039 0.000 1.140 65 G HN 0.777 nan 8.290 nan 0.000 0.470 66 N N 0.654 119.485 118.700 0.217 0.000 2.473 66 N HA 0.608 5.354 4.740 0.010 0.000 0.291 66 N C 0.016 175.611 175.510 0.142 0.000 1.083 66 N CA 0.241 53.371 53.050 0.132 0.000 0.951 66 N CB 2.166 40.658 38.487 0.009 0.000 1.164 66 N HN 1.227 nan 8.380 nan 0.000 0.480 67 V N -1.300 118.581 119.914 -0.055 0.000 2.960 67 V HA 0.734 4.861 4.120 0.010 0.000 0.315 67 V C -1.482 174.473 176.094 -0.232 0.000 1.087 67 V CA -0.899 61.273 62.300 -0.213 0.000 0.982 67 V CB 1.824 33.359 31.823 -0.479 0.000 1.039 67 V HN 0.531 nan 8.190 nan 0.000 0.437 68 W N 1.449 122.607 121.300 -0.236 0.000 2.587 68 W HA 0.761 5.427 4.660 0.010 0.000 0.324 68 W C -1.085 175.405 176.519 -0.048 0.000 1.040 68 W CA -0.464 56.885 57.345 0.008 0.000 1.222 68 W CB 1.473 31.014 29.460 0.134 0.000 1.381 68 W HN 0.599 nan 8.180 nan 0.000 0.483 69 Y N 2.010 122.568 120.300 0.430 0.000 2.387 69 Y HA 0.487 5.043 4.550 0.009 0.000 0.336 69 Y C 0.214 176.482 175.900 0.613 0.000 1.067 69 Y CA -0.891 57.513 58.100 0.506 0.000 1.114 69 Y CB 2.028 40.694 38.460 0.343 0.000 1.208 69 Y HN 0.337 nan 8.280 nan 0.000 0.458 70 Q N 3.028 123.303 119.800 0.792 0.000 2.340 70 Q HA 0.699 5.045 4.340 0.010 0.000 0.276 70 Q C -1.585 174.669 176.000 0.424 0.000 1.048 70 Q CA -1.116 55.040 55.803 0.589 0.000 0.832 70 Q CB 2.637 31.599 28.738 0.373 0.000 1.373 70 Q HN 0.838 nan 8.270 nan 0.000 0.409 71 R N 0.735 121.311 120.500 0.127 0.000 2.709 71 R HA 0.407 4.754 4.340 0.010 0.000 0.270 71 R C -1.774 174.403 176.300 -0.205 0.000 1.038 71 R CA -0.623 55.347 56.100 -0.217 0.000 0.872 71 R CB 1.171 30.930 30.300 -0.903 0.000 1.259 71 R HN 0.550 nan 8.270 nan 0.000 0.473 72 E N 1.387 121.472 120.200 -0.192 0.000 2.263 72 E HA 0.718 5.074 4.350 0.010 0.000 0.264 72 E C -1.271 175.220 176.600 -0.181 0.000 0.923 72 E CA -1.550 54.753 56.400 -0.162 0.000 0.802 72 E CB 2.845 32.460 29.700 -0.141 0.000 1.228 72 E HN 0.315 nan 8.360 nan 0.000 0.417 73 V N 2.281 122.086 119.914 -0.181 0.000 2.809 73 V HA 0.254 4.380 4.120 0.010 0.000 0.290 73 V C -1.853 174.164 176.094 -0.128 0.000 1.305 73 V CA -0.658 61.576 62.300 -0.110 0.000 0.939 73 V CB 0.874 32.630 31.823 -0.111 0.000 1.081 73 V HN 0.641 nan 8.190 nan 0.000 0.439 74 F N 6.950 126.833 119.950 -0.111 0.000 2.504 74 F HA 0.428 4.960 4.527 0.010 0.000 0.369 74 F C 0.802 176.487 175.800 -0.192 0.000 1.082 74 F CA -0.279 57.648 58.000 -0.123 0.000 1.216 74 F CB 0.696 39.624 39.000 -0.119 0.000 1.108 74 F HN 0.280 nan 8.300 nan 0.000 0.554 75 I N 5.646 126.184 120.570 -0.054 0.000 2.556 75 I HA 0.123 4.299 4.170 0.010 0.000 0.284 75 I C -2.119 173.805 176.117 -0.322 0.000 1.114 75 I CA -3.414 57.752 61.300 -0.223 0.000 1.418 75 I CB -0.157 37.788 38.000 -0.092 0.000 1.394 75 I HN 0.265 nan 8.210 nan 0.000 0.552 76 P HA 0.068 nan 4.420 nan 0.000 0.264 76 P C 0.573 177.650 177.300 -0.372 0.000 1.193 76 P CA -0.000 62.699 63.100 -0.668 0.000 0.763 76 P CB 0.559 31.481 31.700 -1.296 0.000 0.810 77 K N 2.732 123.034 120.400 -0.163 0.000 2.044 77 K HA -0.149 4.177 4.320 0.010 0.000 0.210 77 K C 2.168 178.789 176.600 0.035 0.000 1.049 77 K CA 1.989 58.250 56.287 -0.042 0.000 0.927 77 K CB -0.809 31.675 32.500 -0.027 0.000 0.713 77 K HN 0.623 nan 8.250 nan 0.000 0.443 78 G N -0.261 108.578 108.800 0.065 0.000 2.615 78 G HA2 -0.185 3.782 3.960 0.010 0.000 0.213 78 G HA3 -0.185 3.782 3.960 0.010 0.000 0.213 78 G C 0.203 175.313 174.900 0.350 0.000 1.135 78 G CA 0.109 45.320 45.100 0.185 0.000 0.772 78 G HN 0.290 nan 8.290 nan 0.000 0.542 79 W N 0.292 121.592 121.300 0.000 0.000 3.405 79 W HA 0.579 5.245 4.660 0.010 0.000 0.300 79 W C 1.599 178.106 176.519 -0.020 0.000 1.286 79 W CA -0.927 56.412 57.345 -0.011 0.000 1.762 79 W CB -0.900 28.554 29.460 -0.011 0.000 1.087 79 W HN 0.457 nan 8.180 nan 0.000 0.703 80 A N 0.975 123.901 122.820 0.177 0.000 5.324 80 A HA -0.281 4.045 4.320 0.010 0.000 0.337 80 A C 1.742 179.360 177.584 0.057 0.000 1.730 80 A CA 2.198 54.287 52.037 0.087 0.000 0.711 80 A CB -1.678 17.356 19.000 0.057 0.000 1.434 80 A HN 0.618 nan 8.150 nan 0.000 0.400 81 G N -0.994 107.819 108.800 0.021 0.000 3.502 81 G HA2 0.437 4.403 3.960 0.010 0.000 0.267 81 G HA3 0.437 4.403 3.960 0.010 0.000 0.267 81 G C 0.431 175.308 174.900 -0.037 0.000 1.090 81 G CA 0.672 45.770 45.100 -0.004 0.000 0.795 81 G HN 0.681 nan 8.290 nan 0.000 0.535 82 Q N 0.299 120.075 119.800 -0.041 0.000 2.471 82 Q HA 0.184 4.530 4.340 0.010 0.000 0.223 82 Q C 0.134 176.029 176.000 -0.176 0.000 1.045 82 Q CA -0.077 55.654 55.803 -0.119 0.000 0.956 82 Q CB 1.035 29.679 28.738 -0.156 0.000 1.249 82 Q HN 0.158 nan 8.270 nan 0.000 0.549 83 R N 1.281 121.609 120.500 -0.286 0.000 2.404 83 R HA 0.195 4.541 4.340 0.010 0.000 0.315 83 R C -0.218 175.853 176.300 -0.381 0.000 1.032 83 R CA 0.233 56.104 56.100 -0.381 0.000 0.992 83 R CB -0.160 29.794 30.300 -0.576 0.000 0.959 83 R HN 0.413 nan 8.270 nan 0.000 0.428 84 I N 3.613 124.025 120.570 -0.262 0.000 2.377 84 I HA 0.317 4.493 4.170 0.010 0.000 0.293 84 I C -0.320 175.661 176.117 -0.226 0.000 0.987 84 I CA -0.965 60.220 61.300 -0.191 0.000 1.185 84 I CB 1.964 39.994 38.000 0.049 0.000 1.341 84 I HN 0.162 nan 8.210 nan 0.000 0.455 85 V N 6.510 126.237 119.914 -0.312 0.000 2.524 85 V HA 0.336 4.462 4.120 0.010 0.000 0.297 85 V C -0.633 175.388 176.094 -0.121 0.000 1.035 85 V CA -0.615 61.468 62.300 -0.361 0.000 0.867 85 V CB 1.942 33.194 31.823 -0.952 0.000 1.004 85 V HN 0.456 nan 8.190 nan 0.000 0.426 86 L N 5.121 126.364 121.223 0.033 0.000 2.282 86 L HA 0.769 5.115 4.340 0.010 0.000 0.288 86 L C -0.191 176.766 176.870 0.146 0.000 1.033 86 L CA -0.071 54.841 54.840 0.120 0.000 0.807 86 L CB 1.137 43.297 42.059 0.168 0.000 1.209 86 L HN 0.829 nan 8.230 nan 0.000 0.423 87 R N 4.253 124.799 120.500 0.076 0.000 2.621 87 R HA 0.614 4.960 4.340 0.010 0.000 0.292 87 R C -1.871 174.262 176.300 -0.277 0.000 0.969 87 R CA -0.466 55.641 56.100 0.011 0.000 0.887 87 R CB 1.174 31.539 30.300 0.109 0.000 1.180 87 R HN 0.555 nan 8.270 nan 0.000 0.450 88 F N 2.589 122.251 119.950 -0.479 0.000 2.467 88 F HA 0.268 4.801 4.527 0.010 0.000 0.336 88 F C 0.660 176.194 175.800 -0.443 0.000 1.123 88 F CA -0.672 57.004 58.000 -0.539 0.000 0.964 88 F CB 2.137 40.569 39.000 -0.946 0.000 1.136 88 F HN 0.603 nan 8.300 nan 0.000 0.447 89 D N 2.058 122.390 120.400 -0.113 0.000 2.224 89 D HA 0.144 4.790 4.640 0.010 0.000 0.205 89 D C 0.427 176.743 176.300 0.027 0.000 0.965 89 D CA 0.900 54.871 54.000 -0.049 0.000 0.852 89 D CB 0.374 41.143 40.800 -0.052 0.000 0.947 89 D HN 0.486 nan 8.370 nan 0.000 0.494 90 A N -0.815 122.034 122.820 0.050 0.000 2.597 90 A HA 0.565 4.891 4.320 0.010 0.000 0.292 90 A C -1.707 175.953 177.584 0.128 0.000 1.057 90 A CA -0.545 51.565 52.037 0.121 0.000 0.674 90 A CB 1.566 20.647 19.000 0.135 0.000 1.278 90 A HN -0.136 nan 8.150 nan 0.000 0.416 91 V N 1.122 121.120 119.914 0.139 0.000 2.653 91 V HA 0.422 4.548 4.120 0.010 0.000 0.298 91 V C -0.256 175.774 176.094 -0.107 0.000 1.097 91 V CA -0.375 61.939 62.300 0.024 0.000 0.908 91 V CB 2.015 33.888 31.823 0.083 0.000 1.024 91 V HN 0.962 nan 8.190 nan 0.000 0.435 92 T N 4.763 119.136 114.554 -0.302 0.000 2.737 92 T HA 0.379 4.735 4.350 0.010 0.000 0.296 92 T C 0.868 175.354 174.700 -0.358 0.000 0.922 92 T CA 0.759 62.575 62.100 -0.474 0.000 1.079 92 T CB -0.168 68.251 68.868 -0.749 0.000 0.892 92 T HN 1.011 nan 8.240 nan 0.000 0.514 93 H N 1.034 120.015 119.070 -0.149 0.000 4.905 93 H HA -0.266 4.296 4.556 0.010 0.000 0.065 93 H C -0.064 175.282 175.328 0.030 0.000 0.584 93 H CA 2.004 58.018 56.048 -0.057 0.000 0.984 93 H CB -0.780 28.959 29.762 -0.040 0.000 0.446 93 H HN 0.723 nan 8.280 nan 0.000 0.786 94 Y N 0.395 120.688 120.300 -0.011 0.000 2.424 94 Y HA 0.535 5.091 4.550 0.010 0.000 0.323 94 Y C -0.932 174.890 175.900 -0.131 0.000 1.174 94 Y CA -0.140 57.898 58.100 -0.102 0.000 1.060 94 Y CB 1.862 40.258 38.460 -0.108 0.000 1.314 94 Y HN 0.474 nan 8.280 nan 0.000 0.439 95 G N 4.628 112.892 108.800 -0.894 0.000 2.571 95 G HA2 0.579 4.545 3.960 0.010 0.000 0.304 95 G HA3 0.579 4.545 3.960 0.010 0.000 0.304 95 G C -2.265 172.012 174.900 -1.038 0.000 1.314 95 G CA -1.109 43.543 45.100 -0.748 0.000 0.975 95 G HN 0.641 nan 8.290 nan 0.000 0.485 96 K N 0.519 120.528 120.400 -0.652 0.000 2.422 96 K HA 0.695 5.021 4.320 0.010 0.000 0.251 96 K C -1.331 174.907 176.600 -0.603 0.000 0.933 96 K CA -0.604 55.281 56.287 -0.669 0.000 0.798 96 K CB 2.674 34.831 32.500 -0.571 0.000 1.238 96 K HN 0.313 nan 8.250 nan 0.000 0.428 97 V N 3.366 122.822 119.914 -0.764 0.000 2.588 97 V HA 0.486 4.612 4.120 0.010 0.000 0.304 97 V C -1.109 174.677 176.094 -0.513 0.000 1.042 97 V CA -0.812 61.266 62.300 -0.370 0.000 0.877 97 V CB 1.570 33.286 31.823 -0.178 0.000 0.996 97 V HN 0.720 nan 8.190 nan 0.000 0.425 98 W N 3.548 124.851 121.300 0.006 0.000 2.424 98 W HA 0.519 5.185 4.660 0.010 0.000 0.318 98 W C -0.823 175.791 176.519 0.159 0.000 1.016 98 W CA -0.689 56.671 57.345 0.025 0.000 1.268 98 W CB 2.123 31.561 29.460 -0.037 0.000 1.297 98 W HN 0.291 nan 8.180 nan 0.000 0.428 99 V N 6.151 126.216 119.914 0.252 0.000 2.389 99 V HA -0.011 4.115 4.120 0.010 0.000 0.264 99 V C 0.554 176.801 176.094 0.255 0.000 1.049 99 V CA 0.214 62.652 62.300 0.229 0.000 0.932 99 V CB -0.070 31.849 31.823 0.161 0.000 1.011 99 V HN 0.726 nan 8.190 nan 0.000 0.475 100 N N 4.544 123.405 118.700 0.268 0.000 1.194 100 N HA -0.307 4.439 4.740 0.010 0.000 0.131 100 N C 0.836 176.586 175.510 0.399 0.000 0.688 100 N CA 2.262 55.466 53.050 0.256 0.000 0.927 100 N CB -0.653 37.937 38.487 0.173 0.000 1.224 100 N HN 0.752 nan 8.380 nan 0.000 0.529 101 N N 0.093 118.996 118.700 0.339 0.000 2.398 101 N HA 0.060 4.806 4.740 0.010 0.000 0.188 101 N C -0.316 175.502 175.510 0.514 0.000 1.122 101 N CA 0.214 53.565 53.050 0.502 0.000 0.866 101 N CB 0.119 38.783 38.487 0.295 0.000 0.970 101 N HN 0.386 nan 8.380 nan 0.000 0.462 102 Q N 1.733 121.671 119.800 0.230 0.000 2.323 102 Q HA 0.075 4.421 4.340 0.010 0.000 0.257 102 Q C -0.579 175.322 176.000 -0.165 0.000 1.022 102 Q CA -0.122 55.621 55.803 -0.099 0.000 0.919 102 Q CB 0.294 28.641 28.738 -0.652 0.000 1.220 102 Q HN 0.227 nan 8.270 nan 0.000 0.427 103 E N 3.718 123.776 120.200 -0.238 0.000 2.292 103 E HA 0.225 4.581 4.350 0.010 0.000 0.265 103 E C -0.544 175.812 176.600 -0.407 0.000 1.093 103 E CA -0.393 55.661 56.400 -0.577 0.000 0.922 103 E CB 0.276 29.628 29.700 -0.579 0.000 1.001 103 E HN 0.511 nan 8.360 nan 0.000 0.444 107 H N 1.951 120.504 119.070 -0.862 0.000 3.026 107 H HA 0.448 5.010 4.556 0.010 0.000 0.352 107 H C -1.794 173.218 175.328 -0.526 0.000 1.090 107 H CA -0.467 55.076 56.048 -0.842 0.000 1.268 107 H CB 1.768 30.477 29.762 -1.754 0.000 1.816 107 H HN 0.350 nan 8.280 nan 0.000 0.518 108 Q N 3.245 122.626 119.800 -0.698 0.000 2.331 108 Q HA 0.646 4.993 4.340 0.010 0.000 0.267 108 Q C -0.728 175.014 176.000 -0.431 0.000 1.006 108 Q CA 0.194 55.803 55.803 -0.323 0.000 0.818 108 Q CB 1.706 30.370 28.738 -0.124 0.000 1.276 108 Q HN 1.074 nan 8.270 nan 0.000 0.450 109 G N 0.928 109.665 108.800 -0.104 0.000 2.453 109 G HA2 0.332 4.299 3.960 0.010 0.000 0.665 109 G HA3 0.332 4.299 3.960 0.010 0.000 0.665 109 G C -0.185 174.806 174.900 0.153 0.000 1.411 109 G CA -0.194 44.945 45.100 0.066 0.000 0.889 109 G HN 0.884 nan 8.290 nan 0.000 0.651 110 G N -1.156 107.671 108.800 0.046 0.000 3.146 110 G HA2 0.409 4.375 3.960 0.010 0.000 0.238 110 G HA3 0.409 4.375 3.960 0.010 0.000 0.238 110 G C 0.474 175.103 174.900 -0.452 0.000 1.022 110 G CA 0.506 45.439 45.100 -0.279 0.000 0.880 110 G HN 0.625 nan 8.290 nan 0.000 0.533 111 Y N 1.712 122.176 120.300 0.273 0.000 2.641 111 Y HA 0.325 4.880 4.550 0.010 0.000 0.248 111 Y C 0.866 176.915 175.900 0.249 0.000 1.170 111 Y CA -0.397 57.863 58.100 0.267 0.000 1.201 111 Y CB 0.522 39.172 38.460 0.317 0.000 1.232 111 Y HN 0.135 nan 8.280 nan 0.000 0.537 112 T N -2.873 111.877 114.554 0.327 0.000 2.903 112 T HA 0.594 4.950 4.350 0.010 0.000 0.299 112 T C -3.218 171.592 174.700 0.183 0.000 1.093 112 T CA -2.677 59.583 62.100 0.266 0.000 1.002 112 T CB 2.788 71.829 68.868 0.288 0.000 1.127 112 T HN -0.358 nan 8.240 nan 0.000 0.488 113 P HA 0.574 nan 4.420 nan 0.000 0.274 113 P C -1.038 176.312 177.300 0.083 0.000 1.237 113 P CA -0.558 62.568 63.100 0.042 0.000 0.793 113 P CB 0.182 31.905 31.700 0.038 0.000 0.977 114 F N -1.583 118.285 119.950 -0.136 0.000 2.619 114 F HA 0.755 5.287 4.527 0.010 0.000 0.308 114 F C -0.682 175.156 175.800 0.063 0.000 1.097 114 F CA -1.110 56.829 58.000 -0.101 0.000 0.953 114 F CB 1.848 40.658 39.000 -0.318 0.000 1.287 114 F HN 0.361 nan 8.300 nan 0.000 0.446 115 E N 1.858 122.165 120.200 0.179 0.000 2.449 115 E HA 0.912 5.268 4.350 0.010 0.000 0.278 115 E C -1.858 174.840 176.600 0.164 0.000 0.992 115 E CA -1.644 54.848 56.400 0.153 0.000 0.807 115 E CB 2.423 32.233 29.700 0.183 0.000 1.350 115 E HN 1.125 nan 8.360 nan 0.000 0.462 116 A N 0.995 123.889 122.820 0.122 0.000 2.574 116 A HA 0.458 4.784 4.320 0.010 0.000 0.297 116 A C -1.774 175.827 177.584 0.028 0.000 1.062 116 A CA -0.817 51.273 52.037 0.087 0.000 0.686 116 A CB 1.825 20.880 19.000 0.092 0.000 1.285 116 A HN 0.665 nan 8.150 nan 0.000 0.403 117 D N 1.494 121.895 120.400 0.003 0.000 2.325 117 D HA 0.325 4.971 4.640 0.010 0.000 0.251 117 D C 0.848 177.169 176.300 0.034 0.000 1.196 117 D CA 0.410 54.377 54.000 -0.055 0.000 0.866 117 D CB 1.213 41.956 40.800 -0.095 0.000 1.101 117 D HN 0.700 nan 8.370 nan 0.000 0.476 118 V N 0.928 120.866 119.914 0.039 0.000 3.477 118 V HA 0.072 4.199 4.120 0.010 0.000 0.297 118 V C 1.820 177.986 176.094 0.120 0.000 1.433 118 V CA 0.292 62.683 62.300 0.152 0.000 1.052 118 V CB -0.515 31.398 31.823 0.150 0.000 0.895 118 V HN 0.500 nan 8.190 nan 0.000 0.438 119 T N 1.674 116.234 114.554 0.009 0.000 2.653 119 T HA -0.184 4.172 4.350 0.010 0.000 0.267 119 T C -0.098 174.549 174.700 -0.088 0.000 1.037 119 T CA 2.649 64.728 62.100 -0.035 0.000 1.159 119 T CB -1.694 67.124 68.868 -0.084 0.000 0.859 119 T HN 0.492 nan 8.240 nan 0.000 0.449 120 P HA 0.016 nan 4.420 nan 0.000 0.230 120 P C 0.196 177.104 177.300 -0.653 0.000 1.158 120 P CA 0.903 63.712 63.100 -0.486 0.000 0.769 120 P CB -0.159 31.112 31.700 -0.714 0.000 0.807 121 Y N -3.110 117.215 120.300 0.041 0.000 2.641 121 Y HA 0.377 4.933 4.550 0.010 0.000 0.248 121 Y C 0.541 176.473 175.900 0.054 0.000 1.170 121 Y CA -0.438 57.695 58.100 0.056 0.000 1.201 121 Y CB 0.499 39.003 38.460 0.074 0.000 1.232 121 Y HN -0.280 nan 8.280 nan 0.000 0.537 122 V N 1.328 121.318 119.914 0.126 0.000 2.914 122 V HA 0.559 4.685 4.120 0.010 0.000 0.314 122 V C -1.043 175.083 176.094 0.053 0.000 1.084 122 V CA -1.143 61.215 62.300 0.097 0.000 0.963 122 V CB 2.734 34.623 31.823 0.110 0.000 1.025 122 V HN 0.092 nan 8.190 nan 0.000 0.432 123 I N 4.517 125.114 120.570 0.044 0.000 2.468 123 I HA 0.511 4.687 4.170 0.010 0.000 0.284 123 I C 0.417 176.555 176.117 0.035 0.000 1.038 123 I CA -0.651 60.670 61.300 0.034 0.000 1.083 123 I CB 1.764 39.779 38.000 0.025 0.000 1.223 123 I HN 0.725 nan 8.210 nan 0.000 0.443 124 A N 4.446 127.296 122.820 0.050 0.000 2.548 124 A HA 0.452 4.778 4.320 0.010 0.000 0.247 124 A C 1.234 178.834 177.584 0.026 0.000 1.067 124 A CA 1.078 53.140 52.037 0.042 0.000 0.757 124 A CB -0.304 18.750 19.000 0.091 0.000 0.996 124 A HN 1.282 nan 8.150 nan 0.000 0.504 125 G N 1.803 110.613 108.800 0.017 0.000 2.184 125 G HA2 -0.138 3.828 3.960 0.010 0.000 0.206 125 G HA3 -0.138 3.828 3.960 0.010 0.000 0.206 125 G C 0.167 175.158 174.900 0.151 0.000 0.995 125 G CA 0.275 45.410 45.100 0.058 0.000 0.651 125 G HN 0.727 nan 8.290 nan 0.000 0.511 126 K N 0.442 120.895 120.400 0.088 0.000 2.295 126 K HA 0.710 5.036 4.320 0.010 0.000 0.239 126 K C -0.137 176.332 176.600 -0.218 0.000 0.991 126 K CA -0.387 55.905 56.287 0.007 0.000 0.845 126 K CB 1.670 34.158 32.500 -0.020 0.000 1.197 126 K HN 0.205 nan 8.250 nan 0.000 0.441 127 S N 0.581 115.959 115.700 -0.537 0.000 2.565 127 S HA 0.449 4.925 4.470 0.010 0.000 0.274 127 S C -0.410 174.017 174.600 -0.288 0.000 1.309 127 S CA -0.613 57.176 58.200 -0.685 0.000 1.043 127 S CB 0.239 62.894 63.200 -0.909 0.000 0.939 127 S HN 0.341 nan 8.310 nan 0.000 0.504 128 V N 3.102 122.895 119.914 -0.201 0.000 2.841 128 V HA 0.645 4.771 4.120 0.010 0.000 0.310 128 V C -0.268 175.804 176.094 -0.036 0.000 1.090 128 V CA -1.288 60.971 62.300 -0.068 0.000 0.930 128 V CB 1.478 33.302 31.823 0.001 0.000 1.014 128 V HN 0.957 nan 8.190 nan 0.000 0.425 129 R N 3.013 123.531 120.500 0.029 0.000 2.490 129 R HA 0.655 5.001 4.340 0.010 0.000 0.280 129 R C -0.895 175.495 176.300 0.151 0.000 1.077 129 R CA -0.418 55.726 56.100 0.074 0.000 1.065 129 R CB 0.745 31.112 30.300 0.112 0.000 1.003 129 R HN 0.841 nan 8.270 nan 0.000 0.470 130 I N 3.339 124.009 120.570 0.167 0.000 2.418 130 I HA 0.256 4.432 4.170 0.010 0.000 0.287 130 I C -0.649 175.732 176.117 0.440 0.000 1.008 130 I CA -0.655 60.821 61.300 0.293 0.000 1.104 130 I CB 2.164 40.318 38.000 0.258 0.000 1.264 130 I HN 0.584 nan 8.210 nan 0.000 0.438 131 T N 5.500 120.376 114.554 0.537 0.000 2.848 131 T HA 0.570 4.926 4.350 0.010 0.000 0.285 131 T C -0.291 174.804 174.700 0.659 0.000 0.995 131 T CA -0.487 62.005 62.100 0.652 0.000 0.970 131 T CB 2.390 71.688 68.868 0.717 0.000 0.976 131 T HN 0.238 nan 8.240 nan 0.000 0.441 132 V N 1.903 122.182 119.914 0.608 0.000 2.540 132 V HA 0.493 4.619 4.120 0.010 0.000 0.302 132 V C -0.032 176.204 176.094 0.237 0.000 1.035 132 V CA -1.023 61.501 62.300 0.375 0.000 0.873 132 V CB 1.753 33.738 31.823 0.270 0.000 0.992 132 V HN 1.076 nan 8.190 nan 0.000 0.428 133 C N 6.018 125.307 119.300 -0.018 0.000 2.273 133 C HA 0.770 5.236 4.460 0.010 0.000 0.328 133 C C -0.102 174.793 174.990 -0.158 0.000 1.275 133 C CA -0.148 58.599 59.018 -0.453 0.000 1.704 133 C CB -0.170 27.228 27.740 -0.571 0.000 2.326 133 C HN 0.729 nan 8.230 nan 0.000 0.517 134 V N 6.768 126.631 119.914 -0.085 0.000 2.417 134 V HA 0.433 4.559 4.120 0.010 0.000 0.291 134 V C -0.148 176.034 176.094 0.147 0.000 1.024 134 V CA -0.409 61.953 62.300 0.103 0.000 0.861 134 V CB 1.618 33.599 31.823 0.264 0.000 0.985 134 V HN 0.896 nan 8.190 nan 0.000 0.436 135 N N 3.042 121.883 118.700 0.236 0.000 2.362 135 N HA 0.406 5.152 4.740 0.010 0.000 0.298 135 N C 0.366 175.999 175.510 0.204 0.000 1.048 135 N CA -0.601 52.553 53.050 0.173 0.000 0.858 135 N CB 1.372 39.875 38.487 0.028 0.000 1.218 135 N HN 0.692 nan 8.380 nan 0.000 0.488 136 N N 1.648 120.472 118.700 0.207 0.000 2.200 136 N HA 0.084 4.830 4.740 0.010 0.000 0.224 136 N C -0.957 174.656 175.510 0.172 0.000 1.179 136 N CA -0.147 53.051 53.050 0.247 0.000 0.877 136 N CB 0.062 38.706 38.487 0.262 0.000 1.072 136 N HN 0.570 nan 8.380 nan 0.000 0.519 137 E N 0.924 121.149 120.200 0.042 0.000 2.338 137 E HA 0.286 4.642 4.350 0.010 0.000 0.272 137 E C -0.417 176.091 176.600 -0.152 0.000 1.029 137 E CA -0.220 56.139 56.400 -0.068 0.000 0.872 137 E CB 1.426 31.067 29.700 -0.098 0.000 1.015 137 E HN 0.222 nan 8.360 nan 0.000 0.417 138 L N 3.265 124.358 121.223 -0.217 0.000 2.334 138 L HA 0.448 4.794 4.340 0.010 0.000 0.276 138 L C -0.135 176.557 176.870 -0.297 0.000 1.014 138 L CA -0.906 53.753 54.840 -0.302 0.000 0.815 138 L CB 1.181 43.012 42.059 -0.380 0.000 1.268 138 L HN 0.637 nan 8.230 nan 0.000 0.428 139 N N -0.455 118.076 118.700 -0.281 0.000 3.102 139 N HA 0.279 5.025 4.740 0.010 0.000 0.299 139 N C -0.084 175.269 175.510 -0.262 0.000 1.482 139 N CA -0.929 51.952 53.050 -0.281 0.000 0.785 139 N CB 0.345 38.759 38.487 -0.121 0.000 1.680 139 N HN 0.481 nan 8.380 nan 0.000 0.594 140 W N -0.885 120.394 121.300 -0.035 0.000 2.387 140 W HA -0.036 4.630 4.660 0.011 0.000 0.272 140 W C 0.792 177.301 176.519 -0.016 0.000 1.224 140 W CA 0.520 57.849 57.345 -0.027 0.000 1.210 140 W CB 0.058 29.514 29.460 -0.006 0.000 1.125 140 W HN 0.523 nan 8.180 nan 0.000 0.572 141 Q N -0.615 119.298 119.800 0.189 0.000 2.211 141 Q HA 0.156 4.502 4.340 0.010 0.000 0.231 141 Q C 0.133 176.179 176.000 0.076 0.000 0.865 141 Q CA 0.275 56.170 55.803 0.153 0.000 0.997 141 Q CB 0.851 29.662 28.738 0.122 0.000 1.101 141 Q HN -0.215 nan 8.270 nan 0.000 0.468 142 T N -0.248 114.309 114.554 0.006 0.000 2.888 142 T HA 0.360 4.716 4.350 0.010 0.000 0.284 142 T C 0.274 174.934 174.700 -0.066 0.000 1.017 142 T CA -0.628 61.432 62.100 -0.065 0.000 1.022 142 T CB 0.671 69.440 68.868 -0.165 0.000 1.013 142 T HN 0.074 nan 8.240 nan 0.000 0.465 143 I N 4.271 124.820 120.570 -0.034 0.000 3.812 143 I HA 0.249 4.425 4.170 0.010 0.000 0.319 143 I C -2.229 173.925 176.117 0.062 0.000 1.353 143 I CA -1.923 59.393 61.300 0.028 0.000 1.170 143 I CB -1.535 36.515 38.000 0.083 0.000 1.057 143 I HN 0.300 nan 8.210 nan 0.000 0.411 144 P HA 0.450 nan 4.420 nan 0.000 0.306 144 P C -2.722 174.443 177.300 -0.225 0.000 1.399 144 P CA -1.971 61.065 63.100 -0.105 0.000 0.992 144 P CB 2.055 33.678 31.700 -0.128 0.000 1.148 145 P HA 0.542 nan 4.420 nan 0.000 0.278 145 P C -0.265 176.722 177.300 -0.522 0.000 1.266 145 P CA -0.087 62.764 63.100 -0.415 0.000 0.807 145 P CB 1.207 32.629 31.700 -0.463 0.000 1.094 149 I N 5.447 125.976 120.570 -0.069 0.000 2.312 149 I HA 0.567 4.743 4.170 0.010 0.000 0.291 149 I C 0.954 177.044 176.117 -0.046 0.000 1.031 149 I CA -0.104 61.169 61.300 -0.044 0.000 1.293 149 I CB 1.575 39.554 38.000 -0.035 0.000 1.403 149 I HN 0.779 nan 8.210 nan 0.000 0.484 150 T N 1.330 115.862 114.554 -0.037 0.000 2.817 150 T HA 0.359 4.716 4.350 0.010 0.000 0.293 150 T C -0.172 174.513 174.700 -0.025 0.000 0.964 150 T CA -1.008 61.071 62.100 -0.036 0.000 1.085 150 T CB 0.797 69.646 68.868 -0.032 0.000 0.921 150 T HN 0.643 nan 8.240 nan 0.000 0.502 151 D N 1.691 122.077 120.400 -0.023 0.000 2.354 151 D HA 0.073 4.719 4.640 0.010 0.000 0.247 151 D C 1.404 177.698 176.300 -0.011 0.000 1.138 151 D CA -0.846 53.146 54.000 -0.014 0.000 0.958 151 D CB 0.750 41.543 40.800 -0.011 0.000 1.144 151 D HN 0.717 nan 8.370 nan 0.000 0.458 152 E N 1.195 121.391 120.200 -0.006 0.000 2.033 152 E HA -0.252 4.104 4.350 0.010 0.000 0.199 152 E C -0.077 176.522 176.600 -0.003 0.000 1.011 152 E CA 0.559 56.956 56.400 -0.004 0.000 0.815 152 E CB -0.843 28.856 29.700 -0.002 0.000 0.755 152 E HN 0.453 nan 8.360 nan 0.000 0.451 153 N N 1.621 120.320 118.700 -0.001 0.000 2.294 153 N HA -0.039 4.707 4.740 0.010 0.000 0.248 153 N C 1.089 176.598 175.510 -0.002 0.000 1.242 153 N CA 0.926 53.976 53.050 0.001 0.000 0.848 153 N CB 0.199 38.688 38.487 0.003 0.000 1.084 153 N HN 0.390 nan 8.380 nan 0.000 0.457 154 G N 0.791 109.591 108.800 0.001 0.000 2.537 154 G HA2 -0.251 3.715 3.960 0.010 0.000 0.220 154 G HA3 -0.251 3.715 3.960 0.010 0.000 0.220 154 G C 0.512 175.406 174.900 -0.012 0.000 1.111 154 G CA 0.807 45.905 45.100 -0.003 0.000 0.748 154 G HN 0.698 nan 8.290 nan 0.000 0.564 155 K N 0.240 120.631 120.400 -0.014 0.000 2.098 155 K HA 0.514 4.840 4.320 0.010 0.000 0.261 155 K C -0.331 176.237 176.600 -0.053 0.000 0.987 155 K CA -0.819 55.450 56.287 -0.031 0.000 0.916 155 K CB 1.650 34.140 32.500 -0.018 0.000 1.039 155 K HN -0.096 nan 8.250 nan 0.000 0.455 156 K N 1.025 121.370 120.400 -0.092 0.000 2.107 156 K HA 0.244 4.570 4.320 0.010 0.000 0.251 156 K C -0.565 175.976 176.600 -0.099 0.000 1.012 156 K CA -0.523 55.701 56.287 -0.104 0.000 0.920 156 K CB 0.804 33.218 32.500 -0.144 0.000 1.033 156 K HN 0.441 nan 8.250 nan 0.000 0.478 157 K N 2.074 122.423 120.400 -0.086 0.000 2.616 157 K HA 0.081 4.407 4.320 0.010 0.000 0.255 157 K C -1.683 174.869 176.600 -0.080 0.000 0.995 157 K CA -0.554 55.692 56.287 -0.069 0.000 0.860 157 K CB 1.977 34.448 32.500 -0.049 0.000 1.264 157 K HN 0.430 nan 8.250 nan 0.000 0.451 158 Q N 1.878 121.635 119.800 -0.072 0.000 2.267 158 Q HA 0.330 4.676 4.340 0.010 0.000 0.255 158 Q C -0.982 174.960 176.000 -0.097 0.000 0.923 158 Q CA 0.013 55.772 55.803 -0.074 0.000 0.925 158 Q CB 1.186 29.901 28.738 -0.039 0.000 1.195 158 Q HN 0.567 nan 8.270 nan 0.000 0.417 159 S N 3.110 118.704 115.700 -0.177 0.000 2.600 159 S HA 0.889 5.366 4.470 0.010 0.000 0.300 159 S C -1.141 173.173 174.600 -0.477 0.000 1.087 159 S CA -0.696 57.282 58.200 -0.370 0.000 0.965 159 S CB 0.933 63.939 63.200 -0.322 0.000 1.089 159 S HN 0.665 nan 8.310 nan 0.000 0.496 160 Y N -2.507 117.322 120.300 -0.785 0.000 2.853 160 Y HA 0.704 5.260 4.550 0.009 0.000 0.326 160 Y C -0.859 174.388 175.900 -1.088 0.000 1.384 160 Y CA -1.522 55.849 58.100 -1.214 0.000 1.077 160 Y CB 0.270 38.226 38.460 -0.840 0.000 1.395 160 Y HN 0.412 nan 8.280 nan 0.000 0.451 161 F N 0.191 120.091 119.950 -0.084 0.000 2.706 161 F HA 0.246 4.779 4.527 0.010 0.000 0.313 161 F C 0.682 176.495 175.800 0.022 0.000 1.096 161 F CA -0.754 57.205 58.000 -0.068 0.000 1.219 161 F CB -0.187 38.799 39.000 -0.024 0.000 1.051 161 F HN 0.544 nan 8.300 nan 0.000 0.568 162 H N -1.496 117.637 119.070 0.104 0.000 2.517 162 H HA 0.334 4.896 4.556 0.010 0.000 0.346 162 H C 0.304 175.666 175.328 0.057 0.000 1.222 162 H CA -0.589 55.492 56.048 0.055 0.000 1.314 162 H CB 0.987 30.686 29.762 -0.105 0.000 1.609 162 H HN -0.114 nan 8.280 nan 0.000 0.571 163 D N 0.691 121.271 120.400 0.298 0.000 2.087 163 D HA -0.057 4.589 4.640 0.010 0.000 0.201 163 D C 0.620 177.168 176.300 0.415 0.000 0.980 163 D CA 0.506 54.736 54.000 0.383 0.000 0.849 163 D CB -0.406 40.812 40.800 0.697 0.000 1.001 163 D HN 0.484 nan 8.370 nan 0.000 0.452 164 F N 0.417 120.743 119.950 0.627 0.000 2.647 164 F HA 0.050 4.582 4.527 0.008 0.000 0.363 164 F C 0.167 176.216 175.800 0.415 0.000 1.130 164 F CA -0.984 57.318 58.000 0.502 0.000 1.351 164 F CB -0.456 38.629 39.000 0.140 0.000 1.026 164 F HN -0.113 nan 8.300 nan 0.000 0.607 165 F N 3.055 123.191 119.950 0.310 0.000 2.410 165 F HA 0.216 4.751 4.527 0.014 0.000 0.334 165 F C 0.657 176.401 175.800 -0.093 0.000 1.134 165 F CA -0.624 57.388 58.000 0.019 0.000 1.227 165 F CB 0.445 39.322 39.000 -0.205 0.000 1.194 165 F HN 0.667 nan 8.300 nan 0.000 0.571 166 N N 4.340 122.300 118.700 -1.234 0.000 3.050 166 N HA 0.051 4.797 4.740 0.010 0.000 0.289 166 N C -1.449 173.743 175.510 -0.531 0.000 1.209 166 N CA 0.007 52.561 53.050 -0.826 0.000 1.154 166 N CB -0.764 37.106 38.487 -1.028 0.000 1.444 166 N HN 0.396 nan 8.380 nan 0.000 0.529 167 Y N 0.778 121.089 120.300 0.017 0.000 2.326 167 Y HA 0.467 5.021 4.550 0.008 0.000 0.333 167 Y C 0.856 176.749 175.900 -0.012 0.000 1.240 167 Y CA -0.258 57.902 58.100 0.100 0.000 1.365 167 Y CB 0.976 39.527 38.460 0.151 0.000 1.289 167 Y HN 0.383 nan 8.280 nan 0.000 0.548 168 A N 0.751 123.586 122.820 0.025 0.000 2.609 168 A HA 0.887 5.213 4.320 0.010 0.000 0.291 168 A C -0.194 177.249 177.584 -0.234 0.000 1.096 168 A CA -0.074 51.826 52.037 -0.229 0.000 0.684 168 A CB 1.450 20.380 19.000 -0.116 0.000 1.282 168 A HN 1.432 nan 8.150 nan 0.000 0.412 169 G N -1.037 107.660 108.800 -0.171 0.000 2.331 169 G HA2 0.345 4.311 3.960 0.010 0.000 0.402 169 G HA3 0.345 4.311 3.960 0.010 0.000 0.402 169 G C -1.092 173.646 174.900 -0.270 0.000 1.275 169 G CA -0.411 44.766 45.100 0.129 0.000 1.003 169 G HN 1.191 nan 8.290 nan 0.000 0.500 170 I N 1.365 121.801 120.570 -0.223 0.000 2.269 170 I HA 0.285 4.461 4.170 0.010 0.000 0.293 170 I C 1.177 177.231 176.117 -0.105 0.000 1.106 170 I CA -0.216 60.904 61.300 -0.301 0.000 1.248 170 I CB 0.533 38.191 38.000 -0.569 0.000 1.444 170 I HN 0.634 nan 8.210 nan 0.000 0.497 171 H N 4.786 123.821 119.070 -0.057 0.000 2.544 171 H HA 0.239 4.802 4.556 0.011 0.000 0.269 171 H C 0.683 176.021 175.328 0.018 0.000 0.970 171 H CA 0.172 56.205 56.048 -0.024 0.000 1.219 171 H CB 0.491 30.248 29.762 -0.008 0.000 1.421 171 H HN 0.475 nan 8.280 nan 0.000 0.555 172 R N -0.278 120.290 120.500 0.113 0.000 2.905 172 R HA 0.315 4.661 4.340 0.010 0.000 0.260 172 R C -0.502 175.793 176.300 -0.008 0.000 1.086 172 R CA -0.833 55.307 56.100 0.067 0.000 0.978 172 R CB 1.761 32.087 30.300 0.042 0.000 1.215 172 R HN -0.051 nan 8.270 nan 0.000 0.480 173 S N 1.035 116.717 115.700 -0.031 0.000 2.563 173 S HA 0.055 4.531 4.470 0.010 0.000 0.294 173 S C 0.366 174.878 174.600 -0.147 0.000 1.279 173 S CA -0.481 57.685 58.200 -0.056 0.000 1.069 173 S CB 0.316 63.479 63.200 -0.061 0.000 0.828 173 S HN 0.385 nan 8.310 nan 0.000 0.497 177 Y N 0.488 120.849 120.300 0.103 0.000 2.644 177 Y HA 0.885 5.442 4.550 0.010 0.000 0.338 177 Y C -0.974 174.672 175.900 -0.422 0.000 1.119 177 Y CA -0.894 57.149 58.100 -0.096 0.000 1.060 177 Y CB 2.099 40.522 38.460 -0.061 0.000 1.294 177 Y HN 0.468 nan 8.280 nan 0.000 0.472 178 T N 1.524 115.690 114.554 -0.646 0.000 2.829 178 T HA 0.590 4.946 4.350 0.010 0.000 0.280 178 T C -1.172 173.227 174.700 -0.501 0.000 0.999 178 T CA -0.249 61.299 62.100 -0.920 0.000 0.983 178 T CB 1.413 69.334 68.868 -1.578 0.000 0.968 178 T HN 0.842 nan 8.240 nan 0.000 0.446 179 T N 4.531 118.801 114.554 -0.473 0.000 2.896 179 T HA 0.677 5.033 4.350 0.010 0.000 0.297 179 T C -2.669 171.870 174.700 -0.269 0.000 1.108 179 T CA -1.545 60.377 62.100 -0.298 0.000 1.004 179 T CB 1.799 70.497 68.868 -0.283 0.000 1.159 179 T HN 0.295 nan 8.240 nan 0.000 0.499 180 P HA 0.385 nan 4.420 nan 0.000 0.274 180 P C 0.067 177.310 177.300 -0.096 0.000 1.256 180 P CA -0.272 62.780 63.100 -0.080 0.000 0.795 180 P CB 0.541 32.248 31.700 0.011 0.000 1.038 181 N N -2.045 116.633 118.700 -0.036 0.000 2.457 181 N HA -0.013 4.734 4.740 0.010 0.000 0.180 181 N C 0.076 175.784 175.510 0.330 0.000 1.050 181 N CA 0.906 53.958 53.050 0.003 0.000 0.906 181 N CB -0.184 38.301 38.487 -0.003 0.000 0.968 181 N HN 0.327 nan 8.380 nan 0.000 0.445 182 T N 1.481 116.210 114.554 0.291 0.000 2.845 182 T HA 0.335 4.691 4.350 0.010 0.000 0.288 182 T C -1.100 173.872 174.700 0.454 0.000 0.980 182 T CA -0.369 61.919 62.100 0.314 0.000 1.071 182 T CB 0.455 69.395 68.868 0.120 0.000 0.941 182 T HN 0.203 nan 8.240 nan 0.000 0.487 183 W N 1.833 123.103 121.300 -0.050 0.000 3.800 183 W HA 0.442 5.108 4.660 0.010 0.000 0.299 183 W C -1.569 174.912 176.519 -0.062 0.000 1.231 183 W CA -1.400 55.919 57.345 -0.044 0.000 1.232 183 W CB -0.753 28.678 29.460 -0.047 0.000 1.291 183 W HN 0.232 nan 8.180 nan 0.000 0.514 184 V N 3.822 123.753 119.914 0.029 0.000 2.673 184 V HA -0.022 4.104 4.120 0.010 0.000 0.303 184 V C 1.026 177.062 176.094 -0.097 0.000 1.046 184 V CA 1.393 63.619 62.300 -0.122 0.000 1.126 184 V CB 0.913 32.673 31.823 -0.104 0.000 0.934 184 V HN 0.681 nan 8.190 nan 0.000 0.487 185 D N 1.164 121.406 120.400 -0.264 0.000 2.514 185 D HA 0.140 4.786 4.640 0.010 0.000 0.225 185 D C -0.116 176.109 176.300 -0.124 0.000 1.159 185 D CA -0.008 53.895 54.000 -0.162 0.000 0.823 185 D CB 0.699 41.309 40.800 -0.317 0.000 1.097 185 D HN 0.504 nan 8.370 nan 0.000 0.519 186 D N -0.280 120.025 120.400 -0.157 0.000 2.837 186 D HA 0.547 5.193 4.640 0.010 0.000 0.220 186 D C -1.150 175.097 176.300 -0.088 0.000 1.236 186 D CA -0.332 53.658 54.000 -0.016 0.000 0.838 186 D CB 1.918 42.825 40.800 0.178 0.000 1.647 186 D HN 0.070 nan 8.370 nan 0.000 0.486 187 I N 0.860 121.439 120.570 0.016 0.000 2.842 187 I HA 0.433 4.609 4.170 0.010 0.000 0.297 187 I C -0.899 175.322 176.117 0.173 0.000 1.380 187 I CA -0.522 60.800 61.300 0.036 0.000 1.018 187 I CB 2.731 40.673 38.000 -0.097 0.000 1.311 187 I HN 0.189 nan 8.210 nan 0.000 0.439 188 T N 3.506 118.212 114.554 0.253 0.000 2.956 188 T HA 0.692 5.048 4.350 0.010 0.000 0.312 188 T C -1.198 173.592 174.700 0.149 0.000 1.151 188 T CA -0.626 61.599 62.100 0.209 0.000 1.024 188 T CB 2.524 71.542 68.868 0.250 0.000 1.140 188 T HN 0.262 nan 8.240 nan 0.000 0.473 189 V N 2.314 122.267 119.914 0.066 0.000 2.777 189 V HA 0.642 4.768 4.120 0.010 0.000 0.306 189 V C -1.093 174.981 176.094 -0.033 0.000 1.112 189 V CA -0.728 61.590 62.300 0.030 0.000 0.917 189 V CB 2.265 34.099 31.823 0.019 0.000 1.018 189 V HN 0.783 nan 8.190 nan 0.000 0.426 190 V N 2.906 122.780 119.914 -0.066 0.000 2.577 190 V HA 0.511 4.637 4.120 0.010 0.000 0.303 190 V C -0.082 175.835 176.094 -0.296 0.000 1.042 190 V CA -0.462 61.721 62.300 -0.195 0.000 0.872 190 V CB 2.364 34.046 31.823 -0.235 0.000 0.998 190 V HN 0.914 nan 8.190 nan 0.000 0.423 191 T N 4.044 118.401 114.554 -0.328 0.000 2.744 191 T HA 0.518 4.874 4.350 0.010 0.000 0.291 191 T C -0.458 173.968 174.700 -0.457 0.000 0.957 191 T CA -0.277 61.647 62.100 -0.293 0.000 1.002 191 T CB 0.203 68.959 68.868 -0.186 0.000 0.919 191 T HN 0.689 nan 8.240 nan 0.000 0.468 192 H N 0.662 119.593 119.070 -0.231 0.000 2.463 192 H HA 0.689 5.251 4.556 0.010 0.000 0.332 192 H C -0.244 174.381 175.328 -1.173 0.000 1.127 192 H CA -0.607 55.135 56.048 -0.511 0.000 1.238 192 H CB 1.401 30.975 29.762 -0.314 0.000 1.478 192 H HN 0.374 nan 8.280 nan 0.000 0.499 193 V N 1.268 120.718 119.914 -0.774 0.000 2.914 193 V HA 0.777 4.903 4.120 0.010 0.000 0.314 193 V C -1.041 175.175 176.094 0.203 0.000 1.084 193 V CA -0.678 61.402 62.300 -0.367 0.000 0.963 193 V CB 1.827 33.581 31.823 -0.115 0.000 1.025 193 V HN 0.931 nan 8.190 nan 0.000 0.432 194 A N 3.866 126.997 122.820 0.518 0.000 2.943 194 A HA 0.578 4.904 4.320 0.010 0.000 0.327 194 A C 0.145 177.827 177.584 0.162 0.000 1.141 194 A CA 0.241 52.493 52.037 0.359 0.000 0.773 194 A CB 0.555 19.762 19.000 0.345 0.000 1.143 194 A HN 1.219 nan 8.150 nan 0.000 0.463 195 Q N 0.949 120.799 119.800 0.084 0.000 2.406 195 Q HA -0.248 4.098 4.340 0.010 0.000 0.236 195 Q C -0.260 175.792 176.000 0.087 0.000 0.799 195 Q CA 1.352 57.175 55.803 0.033 0.000 1.286 195 Q CB -0.839 27.890 28.738 -0.015 0.000 1.615 195 Q HN 0.934 nan 8.270 nan 0.000 0.621 196 D N -3.813 116.669 120.400 0.137 0.000 3.110 196 D HA -0.200 4.446 4.640 0.010 0.000 0.214 196 D C 0.605 176.939 176.300 0.056 0.000 1.112 196 D CA 1.089 55.149 54.000 0.100 0.000 0.927 196 D CB -2.005 38.848 40.800 0.088 0.000 1.095 196 D HN 0.551 nan 8.370 nan 0.000 0.429 197 C N -0.828 118.502 119.300 0.050 0.000 2.535 197 C HA 0.426 4.892 4.460 0.010 0.000 0.310 197 C C 0.913 175.901 174.990 -0.004 0.000 1.344 197 C CA 0.278 59.304 59.018 0.013 0.000 1.831 197 C CB -0.543 27.198 27.740 0.002 0.000 2.284 197 C HN 0.447 nan 8.230 nan 0.000 0.523 198 N N -1.016 117.695 118.700 0.018 0.000 2.745 198 N HA 0.523 5.269 4.740 0.010 0.000 0.256 198 N C -1.444 174.101 175.510 0.058 0.000 1.268 198 N CA -0.239 52.802 53.050 -0.015 0.000 0.887 198 N CB 1.020 39.464 38.487 -0.070 0.000 1.575 198 N HN 0.459 nan 8.380 nan 0.000 0.496 199 H N -0.196 118.860 119.070 -0.024 0.000 2.894 199 H HA 0.612 5.174 4.556 0.010 0.000 0.282 199 H C -1.699 173.621 175.328 -0.014 0.000 1.448 199 H CA -0.186 55.860 56.048 -0.003 0.000 1.158 199 H CB 1.142 30.922 29.762 0.030 0.000 1.818 199 H HN 0.698 nan 8.280 nan 0.000 0.493 200 A N 1.007 124.138 122.820 0.517 0.000 2.340 200 A HA 0.722 5.048 4.320 0.010 0.000 0.331 200 A C -0.808 176.910 177.584 0.224 0.000 1.140 200 A CA -0.350 51.857 52.037 0.284 0.000 0.801 200 A CB 1.125 20.276 19.000 0.251 0.000 1.234 200 A HN 0.481 nan 8.150 nan 0.000 0.469 201 S N 0.202 115.968 115.700 0.111 0.000 2.538 201 S HA 0.616 5.093 4.470 0.010 0.000 0.288 201 S C -0.402 174.243 174.600 0.075 0.000 1.108 201 S CA -0.570 57.660 58.200 0.051 0.000 0.971 201 S CB 1.422 64.611 63.200 -0.017 0.000 1.041 201 S HN 1.746 nan 8.310 nan 0.000 0.483 202 V N 0.249 120.208 119.914 0.075 0.000 2.427 202 V HA 0.633 4.759 4.120 0.010 0.000 0.286 202 V C -0.727 175.420 176.094 0.089 0.000 1.034 202 V CA -0.705 61.655 62.300 0.099 0.000 0.893 202 V CB 1.134 33.040 31.823 0.139 0.000 0.982 202 V HN 0.913 nan 8.190 nan 0.000 0.452 203 D N 4.285 124.742 120.400 0.095 0.000 2.193 203 D HA 0.404 5.050 4.640 0.010 0.000 0.249 203 D C -0.990 175.426 176.300 0.193 0.000 1.034 203 D CA -0.222 53.844 54.000 0.110 0.000 0.902 203 D CB 2.325 43.157 40.800 0.054 0.000 1.182 203 D HN 0.842 nan 8.370 nan 0.000 0.436 204 W N 1.267 122.560 121.300 -0.012 0.000 3.138 204 W HA 0.321 4.987 4.660 0.010 0.000 0.331 204 W C -1.880 174.623 176.519 -0.027 0.000 1.166 204 W CA -0.726 56.610 57.345 -0.015 0.000 1.212 204 W CB 1.832 31.286 29.460 -0.010 0.000 1.399 204 W HN 0.487 nan 8.180 nan 0.000 0.514 205 Q N 4.343 123.600 119.800 -0.906 0.000 2.331 205 Q HA 0.493 4.839 4.340 0.010 0.000 0.249 205 Q C -2.326 173.090 176.000 -0.974 0.000 0.913 205 Q CA -0.709 54.638 55.803 -0.761 0.000 0.874 205 Q CB 1.197 29.730 28.738 -0.342 0.000 1.384 205 Q HN 0.326 nan 8.270 nan 0.000 0.427 206 V N 3.182 122.507 119.914 -0.980 0.000 2.881 206 V HA 0.672 4.798 4.120 0.010 0.000 0.303 206 V C -0.282 175.542 176.094 -0.452 0.000 1.070 206 V CA -0.276 61.658 62.300 -0.610 0.000 1.074 206 V CB 1.601 33.244 31.823 -0.301 0.000 1.012 206 V HN 0.737 nan 8.190 nan 0.000 0.482 207 V N 2.788 122.451 119.914 -0.418 0.000 2.851 207 V HA 0.628 4.754 4.120 0.010 0.000 0.307 207 V C 0.186 175.964 176.094 -0.527 0.000 1.129 207 V CA -0.582 61.459 62.300 -0.431 0.000 0.932 207 V CB 2.003 33.632 31.823 -0.323 0.000 1.024 207 V HN 1.120 nan 8.190 nan 0.000 0.426 208 A N 3.509 125.845 122.820 -0.805 0.000 2.536 208 A HA 0.140 4.466 4.320 0.010 0.000 0.234 208 A C 0.485 177.805 177.584 -0.441 0.000 1.076 208 A CA 0.331 51.791 52.037 -0.961 0.000 0.769 208 A CB -0.280 17.585 19.000 -1.891 0.000 1.020 208 A HN 0.973 nan 8.150 nan 0.000 0.508 209 N N -0.095 118.448 118.700 -0.260 0.000 2.374 209 N HA 0.366 5.112 4.740 0.010 0.000 0.269 209 N C 0.221 175.670 175.510 -0.102 0.000 1.310 209 N CA 1.166 54.132 53.050 -0.140 0.000 0.877 209 N CB 0.120 38.568 38.487 -0.065 0.000 1.096 209 N HN 1.041 nan 8.380 nan 0.000 0.484 210 G N 2.027 110.763 108.800 -0.106 0.000 2.340 210 G HA2 0.008 3.974 3.960 0.010 0.000 0.300 210 G HA3 0.008 3.974 3.960 0.010 0.000 0.300 210 G C -2.006 172.845 174.900 -0.082 0.000 1.488 210 G CA -0.849 44.207 45.100 -0.075 0.000 0.878 210 G HN 0.419 nan 8.290 nan 0.000 0.618 211 D N 0.365 120.731 120.400 -0.057 0.000 2.225 211 D HA 0.401 5.047 4.640 0.010 0.000 0.248 211 D C 0.482 176.750 176.300 -0.053 0.000 1.096 211 D CA -0.076 53.891 54.000 -0.055 0.000 0.863 211 D CB 2.516 43.294 40.800 -0.037 0.000 1.156 211 D HN 0.688 nan 8.370 nan 0.000 0.450 212 V N 0.544 120.420 119.914 -0.063 0.000 2.383 212 V HA 0.389 4.515 4.120 0.010 0.000 0.275 212 V C -0.041 176.034 176.094 -0.032 0.000 1.036 212 V CA -0.476 61.792 62.300 -0.054 0.000 0.889 212 V CB 1.449 33.224 31.823 -0.080 0.000 0.985 212 V HN 0.406 nan 8.190 nan 0.000 0.459 213 S N 4.864 120.555 115.700 -0.016 0.000 2.475 213 S HA 0.656 5.132 4.470 0.010 0.000 0.281 213 S C -0.554 174.049 174.600 0.005 0.000 1.198 213 S CA -0.460 57.738 58.200 -0.004 0.000 1.063 213 S CB 1.075 64.278 63.200 0.004 0.000 0.972 213 S HN 0.957 nan 8.310 nan 0.000 0.486 214 V N 6.244 126.163 119.914 0.007 0.000 2.384 214 V HA 0.499 4.625 4.120 0.010 0.000 0.287 214 V C -0.496 175.616 176.094 0.029 0.000 1.020 214 V CA -0.558 61.753 62.300 0.018 0.000 0.850 214 V CB 1.409 33.238 31.823 0.010 0.000 0.987 214 V HN 0.963 nan 8.190 nan 0.000 0.436 215 E N 5.111 125.337 120.200 0.042 0.000 2.275 215 E HA 0.656 5.012 4.350 0.010 0.000 0.270 215 E C -1.385 175.257 176.600 0.068 0.000 0.882 215 E CA -0.951 55.478 56.400 0.049 0.000 0.758 215 E CB 2.689 32.416 29.700 0.045 0.000 1.195 215 E HN 0.415 nan 8.360 nan 0.000 0.419 216 L N 2.694 123.962 121.223 0.075 0.000 2.289 216 L HA 0.494 4.840 4.340 0.010 0.000 0.285 216 L C -0.384 176.583 176.870 0.161 0.000 1.049 216 L CA -0.172 54.735 54.840 0.112 0.000 0.804 216 L CB 0.972 43.071 42.059 0.066 0.000 1.195 216 L HN 0.578 nan 8.230 nan 0.000 0.428 217 R N 2.170 122.795 120.500 0.209 0.000 2.828 217 R HA 0.390 4.736 4.340 0.010 0.000 0.264 217 R C -0.905 175.559 176.300 0.274 0.000 1.022 217 R CA -0.838 55.378 56.100 0.193 0.000 1.021 217 R CB 1.380 31.742 30.300 0.103 0.000 1.163 217 R HN 0.644 nan 8.270 nan 0.000 0.494 218 D N -0.325 120.172 120.400 0.161 0.000 2.384 218 D HA 0.133 4.779 4.640 0.010 0.000 0.244 218 D C 0.955 177.211 176.300 -0.074 0.000 1.251 218 D CA 0.483 54.524 54.000 0.068 0.000 0.961 218 D CB 0.866 41.697 40.800 0.051 0.000 1.116 218 D HN 0.552 nan 8.370 nan 0.000 0.484 219 A N 0.635 123.350 122.820 -0.175 0.000 1.978 219 A HA -0.159 4.167 4.320 0.010 0.000 0.220 219 A C 1.048 178.528 177.584 -0.174 0.000 1.170 219 A CA 1.542 53.398 52.037 -0.303 0.000 0.636 219 A CB -0.214 18.494 19.000 -0.486 0.000 0.810 219 A HN 0.596 nan 8.150 nan 0.000 0.448 220 D N -0.897 119.442 120.400 -0.101 0.000 2.388 220 D HA 0.133 4.779 4.640 0.010 0.000 0.221 220 D C -0.091 176.189 176.300 -0.034 0.000 1.133 220 D CA 0.079 54.038 54.000 -0.068 0.000 0.831 220 D CB 0.232 41.001 40.800 -0.052 0.000 0.962 220 D HN 0.373 nan 8.370 nan 0.000 0.502 221 Q N 0.125 119.912 119.800 -0.022 0.000 2.493 221 Q HA -0.180 4.167 4.340 0.010 0.000 0.260 221 Q C -0.516 175.497 176.000 0.022 0.000 0.905 221 Q CA 0.598 56.402 55.803 0.002 0.000 1.140 221 Q CB -1.965 26.766 28.738 -0.012 0.000 1.435 221 Q HN 0.616 nan 8.270 nan 0.000 0.581 222 Q N -0.256 119.565 119.800 0.036 0.000 2.274 222 Q HA 0.500 4.846 4.340 0.010 0.000 0.256 222 Q C 0.266 176.311 176.000 0.075 0.000 0.927 222 Q CA -0.513 55.320 55.803 0.049 0.000 0.939 222 Q CB 1.288 30.056 28.738 0.050 0.000 1.201 222 Q HN -0.017 nan 8.270 nan 0.000 0.426 223 V N 3.996 123.948 119.914 0.063 0.000 2.359 223 V HA -0.053 4.073 4.120 0.010 0.000 0.248 223 V C 0.672 176.813 176.094 0.078 0.000 1.091 223 V CA 0.176 62.518 62.300 0.070 0.000 1.103 223 V CB 0.478 32.331 31.823 0.050 0.000 1.176 223 V HN 0.813 nan 8.190 nan 0.000 0.488 224 V N 4.173 124.152 119.914 0.109 0.000 3.621 224 V HA 0.613 4.739 4.120 0.010 0.000 0.285 224 V C 0.848 176.987 176.094 0.074 0.000 1.346 224 V CA 0.918 63.281 62.300 0.105 0.000 1.104 224 V CB 0.333 32.254 31.823 0.164 0.000 0.913 224 V HN 0.816 nan 8.190 nan 0.000 0.432 225 A N -0.027 122.833 122.820 0.067 0.000 2.427 225 A HA 0.802 5.128 4.320 0.010 0.000 0.298 225 A C -0.293 177.313 177.584 0.037 0.000 1.036 225 A CA -0.032 52.027 52.037 0.037 0.000 0.701 225 A CB 1.640 20.649 19.000 0.016 0.000 1.250 225 A HN 0.411 nan 8.150 nan 0.000 0.412 226 T N -0.262 114.307 114.554 0.025 0.000 2.909 226 T HA 0.869 5.225 4.350 0.010 0.000 0.299 226 T C -0.113 174.597 174.700 0.016 0.000 1.073 226 T CA -0.267 61.846 62.100 0.023 0.000 0.999 226 T CB 1.990 70.871 68.868 0.021 0.000 1.098 226 T HN 1.729 nan 8.240 nan 0.000 0.477 227 G N 0.370 109.179 108.800 0.014 0.000 2.704 227 G HA2 0.621 4.587 3.960 0.010 0.000 0.293 227 G HA3 0.621 4.587 3.960 0.010 0.000 0.293 227 G C -1.965 172.937 174.900 0.003 0.000 1.421 227 G CA -0.725 44.380 45.100 0.009 0.000 0.870 227 G HN 0.697 nan 8.290 nan 0.000 0.492 228 Q N -1.054 118.745 119.800 -0.001 0.000 2.433 228 Q HA 0.768 5.114 4.340 0.010 0.000 0.279 228 Q C -0.054 175.936 176.000 -0.015 0.000 1.105 228 Q CA 0.515 56.313 55.803 -0.008 0.000 0.815 228 Q CB 2.372 31.106 28.738 -0.007 0.000 1.403 228 Q HN 1.992 nan 8.270 nan 0.000 0.435 229 G N -0.117 108.667 108.800 -0.027 0.000 2.742 229 G HA2 -0.086 3.880 3.960 0.010 0.000 0.686 229 G HA3 -0.086 3.880 3.960 0.010 0.000 0.686 229 G C -0.162 174.700 174.900 -0.063 0.000 1.220 229 G CA -0.212 44.865 45.100 -0.037 0.000 0.783 229 G HN 0.503 nan 8.290 nan 0.000 0.646 230 T N 0.699 115.201 114.554 -0.087 0.000 3.040 230 T HA 0.284 4.640 4.350 0.010 0.000 0.250 230 T C 2.073 176.656 174.700 -0.196 0.000 1.058 230 T CA 1.339 63.359 62.100 -0.134 0.000 0.988 230 T CB 0.194 68.984 68.868 -0.130 0.000 0.993 230 T HN 0.512 nan 8.240 nan 0.000 0.519 231 S N 0.018 115.628 115.700 -0.150 0.000 2.599 231 S HA 0.499 4.975 4.470 0.010 0.000 0.236 231 S C 0.894 175.442 174.600 -0.087 0.000 1.077 231 S CA -0.098 57.993 58.200 -0.182 0.000 0.906 231 S CB 0.966 64.112 63.200 -0.089 0.000 0.804 231 S HN 0.562 nan 8.310 nan 0.000 0.497 232 G N 0.821 109.616 108.800 -0.009 0.000 2.732 232 G HA2 0.529 4.495 3.960 0.010 0.000 0.296 232 G HA3 0.529 4.495 3.960 0.010 0.000 0.296 232 G C -0.943 173.983 174.900 0.044 0.000 1.448 232 G CA -0.077 45.062 45.100 0.064 0.000 0.911 232 G HN 0.271 nan 8.290 nan 0.000 0.528 233 T N -2.007 112.583 114.554 0.060 0.000 2.731 233 T HA 0.804 5.160 4.350 0.010 0.000 0.300 233 T C -1.548 173.188 174.700 0.061 0.000 1.283 233 T CA -0.842 61.286 62.100 0.046 0.000 1.005 233 T CB 1.630 70.516 68.868 0.030 0.000 1.420 233 T HN 0.831 nan 8.240 nan 0.000 0.503 234 L N 0.767 122.019 121.223 0.049 0.000 2.493 234 L HA 0.565 4.911 4.340 0.010 0.000 0.265 234 L C -1.375 175.517 176.870 0.037 0.000 0.954 234 L CA -0.760 54.115 54.840 0.059 0.000 0.844 234 L CB 2.470 44.567 42.059 0.064 0.000 1.302 234 L HN 0.671 nan 8.230 nan 0.000 0.405 235 Q N 2.415 122.235 119.800 0.033 0.000 2.333 235 Q HA 0.582 4.928 4.340 0.010 0.000 0.268 235 Q C -0.994 175.011 176.000 0.009 0.000 1.007 235 Q CA -0.462 55.349 55.803 0.013 0.000 0.810 235 Q CB 2.772 31.511 28.738 0.002 0.000 1.264 235 Q HN 0.333 nan 8.270 nan 0.000 0.452 236 V N 3.804 123.714 119.914 -0.006 0.000 2.294 236 V HA 0.458 4.584 4.120 0.010 0.000 0.272 236 V C -0.387 175.686 176.094 -0.034 0.000 1.027 236 V CA -0.618 61.667 62.300 -0.024 0.000 0.823 236 V CB 0.599 32.389 31.823 -0.055 0.000 1.030 236 V HN 0.553 nan 8.190 nan 0.000 0.457 237 V N 3.127 123.019 119.914 -0.037 0.000 2.919 237 V HA 0.480 4.606 4.120 0.010 0.000 0.316 237 V C 0.081 176.144 176.094 -0.052 0.000 1.077 237 V CA -1.171 61.105 62.300 -0.040 0.000 0.977 237 V CB 2.199 33.999 31.823 -0.038 0.000 1.039 237 V HN 0.912 nan 8.190 nan 0.000 0.441 238 N N 3.237 121.903 118.700 -0.057 0.000 2.555 238 N HA 0.418 5.164 4.740 0.010 0.000 0.244 238 N C -2.195 173.234 175.510 -0.135 0.000 1.114 238 N CA -0.737 52.268 53.050 -0.076 0.000 0.963 238 N CB 0.663 39.106 38.487 -0.072 0.000 1.276 238 N HN 0.538 nan 8.380 nan 0.000 0.510 239 P HA 0.393 nan 4.420 nan 0.000 0.304 239 P C -1.222 175.899 177.300 -0.298 0.000 1.310 239 P CA -0.587 62.404 63.100 -0.183 0.000 0.796 239 P CB 0.632 32.279 31.700 -0.087 0.000 1.297 240 H N -1.007 118.059 119.070 -0.008 0.000 2.511 240 H HA 0.506 5.068 4.556 0.010 0.000 0.328 240 H C -0.391 174.849 175.328 -0.147 0.000 1.044 240 H CA -0.661 55.256 56.048 -0.218 0.000 1.212 240 H CB 0.002 29.349 29.762 -0.691 0.000 1.428 240 H HN 0.060 nan 8.280 nan 0.000 0.483 241 L N 0.578 121.835 121.223 0.058 0.000 2.421 241 L HA 0.242 4.588 4.340 0.010 0.000 0.263 241 L C 0.069 177.068 176.870 0.215 0.000 1.122 241 L CA -0.703 54.224 54.840 0.146 0.000 0.804 241 L CB 0.611 42.737 42.059 0.112 0.000 1.150 241 L HN 0.623 nan 8.230 nan 0.000 0.457 242 W N 2.665 124.019 121.300 0.090 0.000 2.485 242 W HA 0.284 4.950 4.660 0.010 0.000 0.315 242 W C -0.388 176.147 176.519 0.026 0.000 1.304 242 W CA 0.171 57.566 57.345 0.083 0.000 1.345 242 W CB 0.310 29.810 29.460 0.066 0.000 1.368 242 W HN 0.407 nan 8.180 nan 0.000 0.497 243 Q N 7.171 126.851 119.800 -0.199 0.000 2.433 243 Q HA 0.254 4.600 4.340 0.010 0.000 0.279 243 Q C -1.700 174.071 176.000 -0.382 0.000 1.105 243 Q CA -1.786 53.931 55.803 -0.143 0.000 0.815 243 Q CB 1.854 30.554 28.738 -0.064 0.000 1.403 243 Q HN 0.266 nan 8.270 nan 0.000 0.435 244 P HA -0.129 nan 4.420 nan 0.000 0.215 244 P C 1.121 178.392 177.300 -0.049 0.000 1.157 244 P CA 1.556 64.716 63.100 0.100 0.000 0.859 244 P CB 0.091 32.157 31.700 0.610 0.000 0.786 245 G N 0.058 108.544 108.800 -0.524 0.000 2.446 245 G HA2 -0.223 3.743 3.960 0.010 0.000 0.217 245 G HA3 -0.223 3.743 3.960 0.010 0.000 0.217 245 G C 1.573 176.243 174.900 -0.383 0.000 1.168 245 G CA 0.901 45.505 45.100 -0.827 0.000 0.771 245 G HN 0.219 nan 8.290 nan 0.000 0.551 246 E N -0.710 119.290 120.200 -0.332 0.000 2.453 246 E HA 0.182 4.538 4.350 0.010 0.000 0.211 246 E C 1.593 177.977 176.600 -0.361 0.000 0.897 246 E CA 0.482 56.711 56.400 -0.286 0.000 1.063 246 E CB 0.111 29.687 29.700 -0.207 0.000 1.080 246 E HN 0.343 nan 8.360 nan 0.000 0.512 247 G N 2.513 110.972 108.800 -0.569 0.000 2.393 247 G HA2 -0.344 3.622 3.960 0.010 0.000 0.299 247 G HA3 -0.344 3.622 3.960 0.010 0.000 0.299 247 G C -0.020 174.584 174.900 -0.493 0.000 0.990 247 G CA 0.845 45.410 45.100 -0.892 0.000 1.118 247 G HN 0.358 nan 8.290 nan 0.000 0.513 248 Y N -1.013 119.079 120.300 -0.348 0.000 2.652 248 Y HA 0.392 4.948 4.550 0.010 0.000 0.344 248 Y C 0.540 176.444 175.900 0.007 0.000 1.254 248 Y CA -0.129 57.872 58.100 -0.165 0.000 1.480 248 Y CB 0.363 38.762 38.460 -0.102 0.000 1.345 248 Y HN 0.279 nan 8.280 nan 0.000 0.617 249 L N 5.431 126.663 121.223 0.015 0.000 2.422 249 L HA 0.388 4.734 4.340 0.010 0.000 0.264 249 L C -1.403 175.531 176.870 0.107 0.000 0.984 249 L CA -0.577 54.394 54.840 0.218 0.000 0.819 249 L CB 1.662 43.780 42.059 0.099 0.000 1.330 249 L HN 0.562 nan 8.230 nan 0.000 0.410 250 Y N 0.022 120.475 120.300 0.256 0.000 2.488 250 Y HA 0.556 5.112 4.550 0.010 0.000 0.325 250 Y C 0.257 176.220 175.900 0.105 0.000 1.204 250 Y CA -0.434 57.784 58.100 0.195 0.000 1.229 250 Y CB 1.532 40.112 38.460 0.201 0.000 1.274 250 Y HN 0.475 nan 8.280 nan 0.000 0.493 251 E N 2.253 122.605 120.200 0.253 0.000 2.185 251 E HA 0.268 4.624 4.350 0.010 0.000 0.261 251 E C -1.980 174.713 176.600 0.155 0.000 0.879 251 E CA -0.847 55.645 56.400 0.153 0.000 0.756 251 E CB 1.448 31.191 29.700 0.071 0.000 1.152 251 E HN 0.612 nan 8.360 nan 0.000 0.416 252 L N 6.526 127.833 121.223 0.139 0.000 2.287 252 L HA 0.297 4.643 4.340 0.010 0.000 0.280 252 L C -0.401 176.540 176.870 0.118 0.000 1.055 252 L CA -0.281 54.630 54.840 0.118 0.000 0.863 252 L CB 0.436 42.557 42.059 0.105 0.000 1.245 252 L HN 0.652 nan 8.230 nan 0.000 0.432 253 C N 4.524 123.881 119.300 0.095 0.000 2.676 253 C HA 0.514 4.980 4.460 0.010 0.000 0.416 253 C C 0.232 175.283 174.990 0.101 0.000 1.299 253 C CA -0.316 58.759 59.018 0.095 0.000 2.048 253 C CB 0.298 28.075 27.740 0.062 0.000 2.713 253 C HN 0.641 nan 8.230 nan 0.000 0.624 254 V N 5.770 125.761 119.914 0.129 0.000 2.482 254 V HA 0.401 4.528 4.120 0.010 0.000 0.295 254 V C -0.031 176.106 176.094 0.073 0.000 1.026 254 V CA -0.166 62.187 62.300 0.089 0.000 0.856 254 V CB 2.175 34.042 31.823 0.073 0.000 1.001 254 V HN 1.031 nan 8.190 nan 0.000 0.424 255 T N 4.299 118.872 114.554 0.032 0.000 2.779 255 T HA 0.773 5.129 4.350 0.010 0.000 0.280 255 T C -0.090 174.607 174.700 -0.005 0.000 0.987 255 T CA -0.374 61.741 62.100 0.024 0.000 0.966 255 T CB 1.685 70.565 68.868 0.020 0.000 0.933 255 T HN 0.852 nan 8.240 nan 0.000 0.442 256 A N 3.561 126.380 122.820 -0.002 0.000 2.318 256 A HA 0.756 5.082 4.320 0.010 0.000 0.317 256 A C -0.425 177.153 177.584 -0.009 0.000 1.159 256 A CA -0.909 51.111 52.037 -0.029 0.000 0.799 256 A CB 0.887 19.855 19.000 -0.054 0.000 1.194 256 A HN 0.757 nan 8.150 nan 0.000 0.479 257 K N 0.905 121.293 120.400 -0.019 0.000 2.316 257 K HA 0.683 5.009 4.320 0.010 0.000 0.251 257 K C -0.311 176.285 176.600 -0.007 0.000 0.934 257 K CA -0.386 55.898 56.287 -0.006 0.000 0.802 257 K CB 2.130 34.625 32.500 -0.008 0.000 1.171 257 K HN 0.705 nan 8.250 nan 0.000 0.426 258 S N 1.102 116.804 115.700 0.004 0.000 2.704 258 S HA 0.173 4.649 4.470 0.010 0.000 0.296 258 S C 0.108 174.712 174.600 0.006 0.000 1.138 258 S CA -0.575 57.628 58.200 0.005 0.000 0.875 258 S CB 1.568 64.778 63.200 0.017 0.000 1.151 258 S HN 0.653 nan 8.310 nan 0.000 0.500 259 Q N 0.177 119.980 119.800 0.005 0.000 2.472 259 Q HA 0.089 4.435 4.340 0.010 0.000 0.208 259 Q C 0.832 176.837 176.000 0.008 0.000 0.958 259 Q CA 1.039 56.845 55.803 0.005 0.000 0.932 259 Q CB 0.021 28.761 28.738 0.004 0.000 1.007 259 Q HN 0.731 nan 8.270 nan 0.000 0.508 260 T N -0.604 113.956 114.554 0.011 0.000 3.000 260 T HA 0.135 4.491 4.350 0.010 0.000 0.248 260 T C 0.157 174.865 174.700 0.014 0.000 1.034 260 T CA 0.324 62.431 62.100 0.012 0.000 1.060 260 T CB 0.493 69.368 68.868 0.013 0.000 0.983 260 T HN 0.113 nan 8.240 nan 0.000 0.482 261 E N -0.712 119.499 120.200 0.018 0.000 2.446 261 E HA 0.641 4.997 4.350 0.010 0.000 0.276 261 E C -1.720 174.895 176.600 0.025 0.000 0.969 261 E CA -0.791 55.623 56.400 0.023 0.000 0.800 261 E CB 2.695 32.414 29.700 0.033 0.000 1.341 261 E HN 0.071 nan 8.360 nan 0.000 0.460 262 C N 1.064 120.381 119.300 0.029 0.000 2.782 262 C HA 0.509 4.975 4.460 0.010 0.000 0.328 262 C C -1.849 173.167 174.990 0.044 0.000 1.145 262 C CA -0.431 58.605 59.018 0.031 0.000 1.358 262 C CB 1.197 28.951 27.740 0.023 0.000 1.841 262 C HN 0.736 nan 8.230 nan 0.000 0.477 263 D N 4.210 124.643 120.400 0.054 0.000 2.593 263 D HA 0.551 5.197 4.640 0.010 0.000 0.251 263 D C -0.939 175.411 176.300 0.083 0.000 1.140 263 D CA -0.188 53.859 54.000 0.080 0.000 0.855 263 D CB 1.156 42.024 40.800 0.114 0.000 1.267 263 D HN 0.471 nan 8.370 nan 0.000 0.532 264 I N 4.082 124.706 120.570 0.089 0.000 2.389 264 I HA 0.277 4.453 4.170 0.010 0.000 0.288 264 I C -1.110 175.084 176.117 0.129 0.000 0.999 264 I CA -0.769 60.584 61.300 0.088 0.000 1.129 264 I CB 1.473 39.500 38.000 0.046 0.000 1.288 264 I HN 0.404 nan 8.210 nan 0.000 0.444 265 Y N 9.147 129.459 120.300 0.019 0.000 2.346 265 Y HA 0.477 5.033 4.550 0.010 0.000 0.332 265 Y C -2.560 173.352 175.900 0.020 0.000 0.985 265 Y CA -2.000 56.112 58.100 0.021 0.000 1.112 265 Y CB 2.556 41.030 38.460 0.024 0.000 1.170 265 Y HN 0.324 nan 8.280 nan 0.000 0.447 266 P HA 0.223 nan 4.420 nan 0.000 0.295 266 P C -1.267 175.998 177.300 -0.057 0.000 1.354 266 P CA -0.344 62.701 63.100 -0.090 0.000 0.814 266 P CB 1.432 33.045 31.700 -0.146 0.000 0.935 267 L N 5.104 126.454 121.223 0.212 0.000 2.301 267 L HA 0.362 4.708 4.340 0.010 0.000 0.278 267 L C 0.451 177.407 176.870 0.145 0.000 1.022 267 L CA -0.638 54.362 54.840 0.266 0.000 0.854 267 L CB 0.300 42.550 42.059 0.319 0.000 1.226 267 L HN 0.212 nan 8.230 nan 0.000 0.429 268 R N 3.686 124.249 120.500 0.106 0.000 2.566 268 R HA 0.217 4.563 4.340 0.010 0.000 0.273 268 R C -0.867 175.508 176.300 0.125 0.000 0.981 268 R CA -0.084 56.083 56.100 0.112 0.000 1.091 268 R CB 0.129 30.493 30.300 0.106 0.000 0.924 268 R HN 0.428 nan 8.270 nan 0.000 0.411 269 V N 1.128 121.145 119.914 0.172 0.000 2.668 269 V HA 0.424 4.550 4.120 0.010 0.000 0.304 269 V C 0.153 176.390 176.094 0.238 0.000 1.071 269 V CA -0.833 61.558 62.300 0.152 0.000 0.894 269 V CB 2.334 34.235 31.823 0.129 0.000 1.008 269 V HN 0.949 nan 8.190 nan 0.000 0.425 270 G N 4.215 113.092 108.800 0.128 0.000 2.437 270 G HA2 0.615 4.581 3.960 0.010 0.000 0.315 270 G HA3 0.615 4.581 3.960 0.010 0.000 0.315 270 G C -0.681 174.251 174.900 0.052 0.000 1.210 270 G CA -0.538 44.673 45.100 0.186 0.000 0.943 270 G HN 0.595 nan 8.290 nan 0.000 0.471 271 I N 2.648 123.321 120.570 0.171 0.000 2.574 271 I HA 0.254 4.430 4.170 0.010 0.000 0.291 271 I C 0.682 176.823 176.117 0.040 0.000 1.131 271 I CA 0.324 61.656 61.300 0.054 0.000 1.352 271 I CB -0.235 37.806 38.000 0.069 0.000 1.431 271 I HN 0.666 nan 8.210 nan 0.000 0.543 272 R N 3.838 124.283 120.500 -0.091 0.000 2.629 272 R HA 0.755 5.101 4.340 0.010 0.000 0.266 272 R C -1.223 174.947 176.300 -0.218 0.000 1.051 272 R CA -0.818 55.207 56.100 -0.125 0.000 0.895 272 R CB 1.207 31.401 30.300 -0.177 0.000 1.246 272 R HN 0.350 nan 8.270 nan 0.000 0.459 273 S N 1.179 116.731 115.700 -0.247 0.000 2.482 273 S HA 0.806 5.282 4.470 0.010 0.000 0.303 273 S C -0.830 173.605 174.600 -0.275 0.000 1.091 273 S CA -0.689 57.337 58.200 -0.290 0.000 1.057 273 S CB 1.944 64.907 63.200 -0.394 0.000 1.031 273 S HN 0.474 nan 8.310 nan 0.000 0.485 274 V N 2.013 121.783 119.914 -0.240 0.000 2.638 274 V HA 0.967 5.093 4.120 0.010 0.000 0.306 274 V C 0.016 175.958 176.094 -0.253 0.000 1.052 274 V CA 0.270 62.427 62.300 -0.238 0.000 0.885 274 V CB 1.278 32.999 31.823 -0.170 0.000 0.999 274 V HN 1.514 nan 8.190 nan 0.000 0.424 275 A N 3.958 126.561 122.820 -0.362 0.000 2.490 275 A HA 0.781 5.107 4.320 0.010 0.000 0.292 275 A C -1.700 175.615 177.584 -0.448 0.000 1.047 275 A CA -0.482 51.354 52.037 -0.336 0.000 0.632 275 A CB 1.146 20.049 19.000 -0.162 0.000 1.323 275 A HN 0.667 nan 8.150 nan 0.000 0.448 276 V N 0.746 120.475 119.914 -0.308 0.000 2.539 276 V HA 0.660 4.787 4.120 0.010 0.000 0.292 276 V C 0.102 176.137 176.094 -0.099 0.000 1.045 276 V CA -0.289 61.870 62.300 -0.235 0.000 0.945 276 V CB 1.557 33.307 31.823 -0.122 0.000 0.993 276 V HN 0.852 nan 8.190 nan 0.000 0.464 277 K N 2.874 123.244 120.400 -0.051 0.000 2.621 277 K HA 0.588 4.914 4.320 0.010 0.000 0.233 277 K C 0.496 177.111 176.600 0.024 0.000 0.972 277 K CA 0.541 56.825 56.287 -0.005 0.000 0.988 277 K CB 0.757 33.261 32.500 0.006 0.000 1.187 277 K HN 0.976 nan 8.250 nan 0.000 0.471 278 G N 3.083 111.901 108.800 0.031 0.000 2.595 278 G HA2 -0.335 3.631 3.960 0.010 0.000 0.297 278 G HA3 -0.335 3.631 3.960 0.010 0.000 0.297 278 G C 0.393 175.339 174.900 0.077 0.000 1.181 278 G CA 0.359 45.492 45.100 0.054 0.000 0.963 278 G HN 0.626 nan 8.290 nan 0.000 0.541 279 E N 1.477 121.731 120.200 0.089 0.000 2.499 279 E HA 0.185 4.541 4.350 0.010 0.000 0.199 279 E C 0.403 177.069 176.600 0.111 0.000 1.016 279 E CA -0.043 56.418 56.400 0.102 0.000 0.933 279 E CB 0.327 30.092 29.700 0.108 0.000 1.050 279 E HN 0.484 nan 8.360 nan 0.000 0.462 280 Q N 0.123 119.986 119.800 0.106 0.000 2.306 280 Q HA 0.359 4.705 4.340 0.010 0.000 0.265 280 Q C -1.031 175.067 176.000 0.164 0.000 1.022 280 Q CA -0.601 55.283 55.803 0.135 0.000 0.853 280 Q CB 2.177 30.977 28.738 0.105 0.000 1.327 280 Q HN 0.061 nan 8.270 nan 0.000 0.449 281 F N 1.780 121.791 119.950 0.101 0.000 2.436 281 F HA 0.473 5.007 4.527 0.011 0.000 0.340 281 F C -1.224 174.631 175.800 0.092 0.000 1.113 281 F CA -0.751 57.318 58.000 0.116 0.000 1.022 281 F CB 0.846 39.976 39.000 0.216 0.000 1.128 281 F HN 0.355 nan 8.300 nan 0.000 0.466 282 L N 7.233 128.344 121.223 -0.186 0.000 2.376 282 L HA 0.529 4.875 4.340 0.010 0.000 0.275 282 L C -1.086 175.704 176.870 -0.134 0.000 0.987 282 L CA -0.280 54.516 54.840 -0.073 0.000 0.828 282 L CB 1.865 43.876 42.059 -0.081 0.000 1.249 282 L HN 0.477 nan 8.230 nan 0.000 0.409 283 I N 3.011 123.555 120.570 -0.043 0.000 2.418 283 I HA 0.309 4.485 4.170 0.010 0.000 0.287 283 I C -0.010 176.032 176.117 -0.125 0.000 1.008 283 I CA -0.583 60.651 61.300 -0.110 0.000 1.104 283 I CB 1.497 39.411 38.000 -0.144 0.000 1.264 283 I HN 0.662 nan 8.210 nan 0.000 0.438 284 N N 6.105 124.663 118.700 -0.237 0.000 2.727 284 N HA -0.226 4.520 4.740 0.010 0.000 0.249 284 N C -0.461 174.940 175.510 -0.182 0.000 1.048 284 N CA 0.276 53.168 53.050 -0.264 0.000 0.714 284 N CB -0.954 37.496 38.487 -0.061 0.000 0.959 284 N HN 0.743 nan 8.380 nan 0.000 0.544 285 H N -3.072 115.991 119.070 -0.010 0.000 2.713 285 H HA -0.158 4.404 4.556 0.010 0.000 0.311 285 H C -0.270 175.076 175.328 0.029 0.000 1.175 285 H CA 1.312 57.360 56.048 0.000 0.000 1.143 285 H CB -1.511 28.254 29.762 0.005 0.000 1.434 285 H HN 0.573 nan 8.280 nan 0.000 0.418 286 K N 0.381 120.842 120.400 0.103 0.000 2.385 286 K HA 0.439 4.766 4.320 0.010 0.000 0.248 286 K C -2.775 173.918 176.600 0.155 0.000 0.955 286 K CA -1.969 54.393 56.287 0.126 0.000 0.816 286 K CB 2.061 34.637 32.500 0.126 0.000 1.250 286 K HN -0.176 nan 8.250 nan 0.000 0.434 287 P HA 0.099 nan 4.420 nan 0.000 0.277 287 P C -1.091 176.353 177.300 0.239 0.000 1.354 287 P CA -0.103 63.108 63.100 0.184 0.000 0.891 287 P CB 0.009 31.789 31.700 0.134 0.000 1.058 288 F N 4.045 124.028 119.950 0.055 0.000 2.370 288 F HA 0.467 5.000 4.527 0.010 0.000 0.319 288 F C -0.430 175.337 175.800 -0.056 0.000 1.129 288 F CA -0.903 57.048 58.000 -0.082 0.000 1.109 288 F CB 0.678 39.520 39.000 -0.263 0.000 1.262 288 F HN 0.191 nan 8.300 nan 0.000 0.534 289 Y N 3.325 123.015 120.300 -1.016 0.000 2.354 289 Y HA 0.411 4.966 4.550 0.009 0.000 0.330 289 Y C -1.460 173.743 175.900 -1.160 0.000 1.011 289 Y CA -1.199 56.443 58.100 -0.763 0.000 1.099 289 Y CB 0.746 38.933 38.460 -0.456 0.000 1.179 289 Y HN 0.396 nan 8.280 nan 0.000 0.442 290 F N 3.805 123.193 119.950 -0.936 0.000 2.412 290 F HA 0.480 5.012 4.527 0.009 0.000 0.348 290 F C 0.801 176.297 175.800 -0.506 0.000 1.102 290 F CA 0.279 57.894 58.000 -0.643 0.000 1.196 290 F CB 1.285 39.986 39.000 -0.499 0.000 1.144 290 F HN 0.493 nan 8.300 nan 0.000 0.541 291 T N -0.177 114.162 114.554 -0.359 0.000 2.865 291 T HA 0.913 5.269 4.350 0.010 0.000 0.294 291 T C -0.168 174.081 174.700 -0.751 0.000 1.119 291 T CA -0.337 61.355 62.100 -0.680 0.000 1.007 291 T CB 1.635 69.682 68.868 -1.368 0.000 1.225 291 T HN 1.286 nan 8.240 nan 0.000 0.515 292 G N 0.171 108.215 108.800 -1.260 0.000 2.384 292 G HA2 0.255 4.221 3.960 0.010 0.000 0.204 292 G HA3 0.255 4.221 3.960 0.010 0.000 0.204 292 G C -1.322 173.258 174.900 -0.534 0.000 1.237 292 G CA -0.552 43.993 45.100 -0.925 0.000 1.060 292 G HN 0.912 nan 8.290 nan 0.000 0.514 293 F N -0.003 120.039 119.950 0.154 0.000 2.679 293 F HA 0.723 5.256 4.527 0.010 0.000 0.341 293 F C 1.046 176.952 175.800 0.177 0.000 1.095 293 F CA -0.438 57.689 58.000 0.211 0.000 1.004 293 F CB 1.412 40.539 39.000 0.213 0.000 1.388 293 F HN 0.819 nan 8.300 nan 0.000 0.505 294 G N 0.542 109.614 108.800 0.455 0.000 2.372 294 G HA2 0.631 4.597 3.960 0.010 0.000 0.283 294 G HA3 0.631 4.597 3.960 0.010 0.000 0.283 294 G C -0.739 174.188 174.900 0.045 0.000 1.177 294 G CA -0.571 44.744 45.100 0.358 0.000 0.842 294 G HN 0.517 nan 8.290 nan 0.000 0.503 295 R N 0.203 120.655 120.500 -0.080 0.000 2.939 295 R HA 0.555 4.901 4.340 0.010 0.000 0.254 295 R C -0.926 175.126 176.300 -0.413 0.000 1.123 295 R CA -0.973 54.992 56.100 -0.224 0.000 1.020 295 R CB 1.825 32.022 30.300 -0.172 0.000 1.206 295 R HN 0.533 nan 8.270 nan 0.000 0.491 296 H N 0.506 119.402 119.070 -0.291 0.000 2.894 296 H HA 0.237 4.799 4.556 0.009 0.000 0.368 296 H C -0.842 174.263 175.328 -0.371 0.000 1.181 296 H CA -0.677 55.169 56.048 -0.337 0.000 1.146 296 H CB 2.089 31.607 29.762 -0.407 0.000 1.839 296 H HN 0.465 nan 8.280 nan 0.000 0.557 297 E N 1.935 122.058 120.200 -0.128 0.000 1.993 297 E HA 0.174 4.530 4.350 0.010 0.000 0.271 297 E C -0.703 175.819 176.600 -0.130 0.000 1.008 297 E CA -0.219 56.047 56.400 -0.224 0.000 0.814 297 E CB 0.874 30.435 29.700 -0.233 0.000 1.098 297 E HN 0.351 nan 8.360 nan 0.000 0.407 298 D N 2.008 122.334 120.400 -0.123 0.000 2.803 298 D HA 0.531 5.177 4.640 0.010 0.000 0.218 298 D C -1.790 174.448 176.300 -0.103 0.000 1.245 298 D CA -0.456 53.489 54.000 -0.090 0.000 0.821 298 D CB 2.036 42.877 40.800 0.069 0.000 1.626 298 D HN 0.395 nan 8.370 nan 0.000 0.487 299 A N 2.585 125.318 122.820 -0.146 0.000 2.583 299 A HA 0.407 4.733 4.320 0.010 0.000 0.292 299 A C -1.168 176.325 177.584 -0.152 0.000 1.045 299 A CA -0.778 51.174 52.037 -0.140 0.000 0.672 299 A CB 1.171 20.063 19.000 -0.179 0.000 1.283 299 A HN 0.465 nan 8.150 nan 0.000 0.419 300 D N 0.893 121.220 120.400 -0.122 0.000 2.449 300 D HA 0.328 4.974 4.640 0.010 0.000 0.236 300 D C 1.469 177.682 176.300 -0.145 0.000 1.149 300 D CA 1.182 55.115 54.000 -0.111 0.000 0.878 300 D CB 0.577 41.321 40.800 -0.093 0.000 1.198 300 D HN 0.716 nan 8.370 nan 0.000 0.446 301 L N 0.402 121.544 121.223 -0.135 0.000 2.824 301 L HA -0.393 3.953 4.340 0.010 0.000 0.395 301 L C 1.947 178.696 176.870 -0.202 0.000 1.064 301 L CA 1.969 56.720 54.840 -0.148 0.000 3.242 301 L CB -1.236 40.744 42.059 -0.130 0.000 0.821 301 L HN 0.561 nan 8.230 nan 0.000 0.792 302 R N 2.254 122.616 120.500 -0.231 0.000 2.313 302 R HA 0.286 4.632 4.340 0.010 0.000 0.199 302 R C 1.085 177.149 176.300 -0.394 0.000 0.958 302 R CA 0.967 56.908 56.100 -0.265 0.000 1.047 302 R CB 0.119 30.287 30.300 -0.221 0.000 0.955 302 R HN 0.632 nan 8.270 nan 0.000 0.481 303 G N 2.517 110.951 108.800 -0.609 0.000 2.566 303 G HA2 -0.393 3.573 3.960 0.010 0.000 0.280 303 G HA3 -0.393 3.573 3.960 0.010 0.000 0.280 303 G C -0.010 174.425 174.900 -0.774 0.000 1.225 303 G CA 0.482 44.914 45.100 -1.113 0.000 0.966 303 G HN 0.397 nan 8.290 nan 0.000 0.560 304 K N 1.355 121.266 120.400 -0.814 0.000 2.458 304 K HA 0.326 4.652 4.320 0.010 0.000 0.194 304 K C 1.414 177.685 176.600 -0.548 0.000 1.024 304 K CA 0.385 56.303 56.287 -0.615 0.000 1.108 304 K CB 0.135 32.245 32.500 -0.650 0.000 0.846 304 K HN 0.801 nan 8.250 nan 0.000 0.518 305 G N 1.787 110.313 108.800 -0.458 0.000 2.353 305 G HA2 -0.038 3.928 3.960 0.010 0.000 0.239 305 G HA3 -0.038 3.928 3.960 0.010 0.000 0.239 305 G C -0.468 174.379 174.900 -0.088 0.000 1.295 305 G CA -0.385 44.613 45.100 -0.170 0.000 0.884 305 G HN 0.177 nan 8.290 nan 0.000 0.537 306 F N 1.204 121.097 119.950 -0.095 0.000 2.553 306 F HA 0.347 4.881 4.527 0.012 0.000 0.356 306 F C 0.351 176.102 175.800 -0.081 0.000 1.142 306 F CA 0.005 57.958 58.000 -0.079 0.000 1.322 306 F CB 1.109 40.092 39.000 -0.029 0.000 1.126 306 F HN 0.496 nan 8.300 nan 0.000 0.599 307 D N 4.103 123.683 120.400 -1.367 0.000 2.688 307 D HA 0.184 4.830 4.640 0.010 0.000 0.210 307 D C 0.200 175.935 176.300 -0.941 0.000 1.333 307 D CA -0.522 52.923 54.000 -0.925 0.000 0.920 307 D CB 0.623 41.158 40.800 -0.443 0.000 1.554 307 D HN 0.382 nan 8.370 nan 0.000 0.579 308 N N 1.812 120.125 118.700 -0.645 0.000 2.021 308 N HA -0.166 4.580 4.740 0.010 0.000 0.198 308 N C 1.782 177.177 175.510 -0.192 0.000 1.041 308 N CA 1.286 54.174 53.050 -0.270 0.000 0.862 308 N CB -0.150 38.321 38.487 -0.028 0.000 1.048 308 N HN 0.338 nan 8.380 nan 0.000 0.427 309 V N 1.394 121.211 119.914 -0.163 0.000 2.287 309 V HA -0.170 3.956 4.120 0.010 0.000 0.248 309 V C 1.620 177.627 176.094 -0.144 0.000 1.053 309 V CA 0.767 62.999 62.300 -0.113 0.000 1.027 309 V CB -0.516 31.240 31.823 -0.111 0.000 0.646 309 V HN 0.223 nan 8.190 nan 0.000 0.447 313 H N 1.012 119.990 119.070 -0.154 0.000 2.299 313 H HA -0.145 4.416 4.556 0.009 0.000 0.302 313 H C 1.763 176.983 175.328 -0.181 0.000 1.078 313 H CA 2.259 58.224 56.048 -0.138 0.000 1.323 313 H CB 0.197 29.872 29.762 -0.145 0.000 1.381 313 H HN 0.446 nan 8.280 nan 0.000 0.498 314 D N -0.203 120.101 120.400 -0.159 0.000 2.149 314 D HA -0.143 4.503 4.640 0.010 0.000 0.198 314 D C 2.198 178.213 176.300 -0.475 0.000 0.990 314 D CA 0.918 54.723 54.000 -0.325 0.000 0.839 314 D CB -0.406 40.078 40.800 -0.527 0.000 0.948 314 D HN 0.569 nan 8.370 nan 0.000 0.460 315 H N 0.122 118.922 119.070 -0.450 0.000 2.395 315 H HA 0.085 4.648 4.556 0.011 0.000 0.299 315 H C 2.069 177.336 175.328 -0.103 0.000 1.070 315 H CA 1.093 56.925 56.048 -0.361 0.000 1.356 315 H CB 0.092 29.445 29.762 -0.681 0.000 1.401 315 H HN 0.081 nan 8.280 nan 0.000 0.524 316 A N 1.613 124.429 122.820 -0.006 0.000 1.908 316 A HA -0.099 4.227 4.320 0.010 0.000 0.218 316 A C 1.754 179.348 177.584 0.016 0.000 1.181 316 A CA 0.687 52.731 52.037 0.011 0.000 0.627 316 A CB -0.792 18.139 19.000 -0.114 0.000 0.818 316 A HN 0.152 nan 8.150 nan 0.000 0.445 320 W N 2.819 124.214 121.300 0.158 0.000 2.381 320 W HA 0.162 4.828 4.660 0.010 0.000 0.301 320 W C 1.788 178.437 176.519 0.217 0.000 1.205 320 W CA 1.298 58.739 57.345 0.161 0.000 1.285 320 W CB -0.344 29.193 29.460 0.129 0.000 1.133 320 W HN 0.036 nan 8.180 nan 0.000 0.521 321 I N 0.293 120.955 120.570 0.154 0.000 3.578 321 I HA 0.168 4.344 4.170 0.010 0.000 0.295 321 I C 1.595 177.833 176.117 0.200 0.000 1.280 321 I CA 1.235 62.474 61.300 -0.101 0.000 1.347 321 I CB -0.479 37.747 38.000 0.376 0.000 1.051 321 I HN 0.325 nan 8.210 nan 0.000 0.460 322 G N 1.021 109.951 108.800 0.217 0.000 2.163 322 G HA2 -0.198 3.769 3.960 0.010 0.000 0.213 322 G HA3 -0.198 3.769 3.960 0.010 0.000 0.213 322 G C 0.431 175.301 174.900 -0.050 0.000 0.991 322 G CA -0.051 45.160 45.100 0.184 0.000 0.653 322 G HN 0.613 nan 8.290 nan 0.000 0.518 323 A N 0.482 123.265 122.820 -0.063 0.000 2.520 323 A HA 0.528 4.855 4.320 0.010 0.000 0.245 323 A C 1.187 178.703 177.584 -0.114 0.000 1.072 323 A CA 1.085 52.916 52.037 -0.344 0.000 0.761 323 A CB 0.124 19.108 19.000 -0.026 0.000 1.004 323 A HN 1.171 nan 8.150 nan 0.000 0.499 324 N N 0.254 118.833 118.700 -0.201 0.000 2.220 324 N HA 0.110 4.856 4.740 0.010 0.000 0.195 324 N C -0.012 175.556 175.510 0.097 0.000 1.123 324 N CA 0.571 53.627 53.050 0.009 0.000 0.874 324 N CB 0.383 38.783 38.487 -0.146 0.000 0.995 324 N HN 0.713 nan 8.380 nan 0.000 0.498 325 S N -1.351 114.376 115.700 0.045 0.000 2.588 325 S HA 0.684 5.160 4.470 0.010 0.000 0.269 325 S C -1.376 173.336 174.600 0.187 0.000 1.157 325 S CA -0.902 57.367 58.200 0.116 0.000 0.824 325 S CB 1.186 64.499 63.200 0.188 0.000 1.126 325 S HN 0.410 nan 8.310 nan 0.000 0.464 326 Y N -0.950 119.370 120.300 0.034 0.000 2.788 326 Y HA 0.798 5.355 4.550 0.012 0.000 0.335 326 Y C -1.060 174.799 175.900 -0.068 0.000 1.287 326 Y CA -1.295 56.807 58.100 0.003 0.000 1.068 326 Y CB 0.718 39.191 38.460 0.022 0.000 1.340 326 Y HN 1.050 nan 8.280 nan 0.000 0.449 327 R N 0.189 120.725 120.500 0.060 0.000 2.740 327 R HA 0.552 4.898 4.340 0.010 0.000 0.282 327 R C -0.951 175.232 176.300 -0.195 0.000 0.969 327 R CA -0.344 55.668 56.100 -0.148 0.000 0.918 327 R CB 1.963 32.199 30.300 -0.107 0.000 1.175 327 R HN 0.942 nan 8.270 nan 0.000 0.464 328 T N 0.930 115.190 114.554 -0.491 0.000 4.313 328 T HA 0.141 4.497 4.350 0.010 0.000 0.272 328 T C -0.203 174.023 174.700 -0.790 0.000 1.298 328 T CA -0.538 60.882 62.100 -1.134 0.000 1.124 328 T CB -0.284 67.762 68.868 -1.369 0.000 1.352 328 T HN 0.481 nan 8.240 nan 0.000 1.013 329 S N 3.368 118.743 115.700 -0.543 0.000 3.074 329 S HA -0.074 4.403 4.470 0.010 0.000 0.359 329 S C 0.692 174.697 174.600 -0.991 0.000 1.207 329 S CA 0.315 58.058 58.200 -0.762 0.000 1.061 329 S CB -0.866 61.821 63.200 -0.855 0.000 0.769 329 S HN 0.989 nan 8.310 nan 0.000 0.512 330 H N 0.059 118.903 119.070 -0.377 0.000 2.822 330 H HA -0.240 4.322 4.556 0.010 0.000 0.295 330 H C -0.416 174.840 175.328 -0.121 0.000 1.151 330 H CA 1.200 57.154 56.048 -0.157 0.000 1.151 330 H CB -2.254 27.581 29.762 0.122 0.000 1.343 330 H HN 0.836 nan 8.280 nan 0.000 0.382 331 Y N -7.059 113.183 120.300 -0.095 0.000 2.755 331 Y HA 0.390 4.945 4.550 0.009 0.000 0.368 331 Y C -3.333 172.516 175.900 -0.086 0.000 1.177 331 Y CA -2.819 55.118 58.100 -0.271 0.000 1.290 331 Y CB 0.154 37.967 38.460 -1.079 0.000 1.415 331 Y HN -0.292 nan 8.280 nan 0.000 0.501 332 P HA 0.126 nan 4.420 nan 0.000 0.267 332 P C -0.835 176.762 177.300 0.495 0.000 1.205 332 P CA 0.609 63.870 63.100 0.268 0.000 0.765 332 P CB 0.180 32.082 31.700 0.337 0.000 0.828 333 Y N 0.986 121.369 120.300 0.139 0.000 2.326 333 Y HA 0.396 4.952 4.550 0.010 0.000 0.324 333 Y C 1.336 177.333 175.900 0.162 0.000 1.291 333 Y CA -1.845 56.354 58.100 0.166 0.000 1.348 333 Y CB 0.778 39.299 38.460 0.102 0.000 1.294 333 Y HN 0.322 nan 8.280 nan 0.000 0.525 334 A N 1.592 124.581 122.820 0.281 0.000 2.567 334 A HA -0.053 4.273 4.320 0.010 0.000 0.240 334 A C 0.800 178.424 177.584 0.066 0.000 1.053 334 A CA -0.366 51.732 52.037 0.102 0.000 0.755 334 A CB -0.044 18.928 19.000 -0.047 0.000 0.978 334 A HN 0.916 nan 8.150 nan 0.000 0.507 335 E N 1.720 121.935 120.200 0.026 0.000 2.273 335 E HA -0.137 4.219 4.350 0.010 0.000 0.198 335 E C 0.551 177.148 176.600 -0.005 0.000 1.002 335 E CA 1.438 57.855 56.400 0.028 0.000 0.828 335 E CB -0.169 29.587 29.700 0.093 0.000 0.747 335 E HN 0.853 nan 8.360 nan 0.000 0.491 339 D N 0.456 120.860 120.400 0.007 0.000 2.133 339 D HA -0.245 4.401 4.640 0.010 0.000 0.195 339 D C 1.529 177.973 176.300 0.239 0.000 0.997 339 D CA 1.871 55.976 54.000 0.175 0.000 0.840 339 D CB -0.072 40.834 40.800 0.178 0.000 0.947 339 D HN 0.445 nan 8.370 nan 0.000 0.452 340 W N 1.975 123.315 121.300 0.067 0.000 2.381 340 W HA -0.099 4.569 4.660 0.012 0.000 0.301 340 W C 2.225 178.844 176.519 0.166 0.000 1.205 340 W CA 1.726 59.116 57.345 0.075 0.000 1.285 340 W CB -0.483 28.872 29.460 -0.176 0.000 1.133 340 W HN -0.059 nan 8.180 nan 0.000 0.521 341 A N 1.010 124.129 122.820 0.498 0.000 1.883 341 A HA -0.256 4.070 4.320 0.010 0.000 0.217 341 A C 1.750 179.598 177.584 0.440 0.000 1.186 341 A CA 2.243 54.559 52.037 0.464 0.000 0.624 341 A CB -1.054 18.154 19.000 0.347 0.000 0.822 341 A HN 0.272 nan 8.150 nan 0.000 0.444 342 D N -0.613 120.032 120.400 0.409 0.000 2.078 342 D HA -0.181 4.465 4.640 0.010 0.000 0.193 342 D C 1.856 178.369 176.300 0.356 0.000 0.990 342 D CA 1.591 55.928 54.000 0.562 0.000 0.827 342 D CB -0.677 40.375 40.800 0.419 0.000 0.975 342 D HN 0.695 nan 8.370 nan 0.000 0.451 343 E N -0.372 119.924 120.200 0.160 0.000 2.147 343 E HA -0.230 4.126 4.350 0.010 0.000 0.199 343 E C 1.165 177.586 176.600 -0.298 0.000 1.005 343 E CA 1.277 57.615 56.400 -0.104 0.000 0.810 343 E CB 0.017 29.604 29.700 -0.188 0.000 0.736 343 E HN 0.398 nan 8.360 nan 0.000 0.460 344 H N -2.103 116.881 119.070 -0.142 0.000 2.586 344 H HA 0.286 4.849 4.556 0.011 0.000 0.273 344 H C 0.671 175.920 175.328 -0.131 0.000 0.997 344 H CA 0.529 56.482 56.048 -0.159 0.000 1.177 344 H CB 1.353 31.048 29.762 -0.112 0.000 1.471 344 H HN 0.297 nan 8.280 nan 0.000 0.538 345 G N 1.078 109.806 108.800 -0.120 0.000 2.221 345 G HA2 -0.299 3.667 3.960 0.010 0.000 0.265 345 G HA3 -0.299 3.667 3.960 0.010 0.000 0.265 345 G C 0.019 174.901 174.900 -0.030 0.000 1.041 345 G CA 0.128 44.934 45.100 -0.490 0.000 0.807 345 G HN 0.381 nan 8.290 nan 0.000 0.502 346 I N 0.324 121.070 120.570 0.294 0.000 2.353 346 I HA 0.382 4.558 4.170 0.010 0.000 0.293 346 I C 0.745 177.042 176.117 0.300 0.000 0.992 346 I CA -0.780 60.717 61.300 0.329 0.000 1.268 346 I CB 1.586 39.840 38.000 0.423 0.000 1.387 346 I HN -0.063 nan 8.210 nan 0.000 0.478 347 V N 7.806 127.834 119.914 0.190 0.000 2.498 347 V HA 0.275 4.401 4.120 0.010 0.000 0.279 347 V C -0.207 175.832 176.094 -0.092 0.000 1.048 347 V CA -0.311 62.033 62.300 0.073 0.000 0.967 347 V CB 1.570 33.389 31.823 -0.007 0.000 0.988 347 V HN 0.375 nan 8.190 nan 0.000 0.473 348 V N 6.732 126.534 119.914 -0.186 0.000 2.443 348 V HA 0.451 4.577 4.120 0.010 0.000 0.293 348 V C -0.177 175.731 176.094 -0.310 0.000 1.021 348 V CA -0.508 61.558 62.300 -0.391 0.000 0.848 348 V CB 1.788 33.340 31.823 -0.452 0.000 0.998 348 V HN 0.658 nan 8.190 nan 0.000 0.424 349 I N 3.917 124.299 120.570 -0.314 0.000 2.308 349 I HA 0.232 4.408 4.170 0.010 0.000 0.293 349 I C 0.043 175.999 176.117 -0.268 0.000 1.078 349 I CA 0.118 61.251 61.300 -0.279 0.000 1.292 349 I CB 0.555 38.380 38.000 -0.292 0.000 1.423 349 I HN 0.549 nan 8.210 nan 0.000 0.493 350 D N 6.584 126.854 120.400 -0.217 0.000 2.256 350 D HA 0.225 4.871 4.640 0.010 0.000 0.250 350 D C -0.425 175.900 176.300 0.041 0.000 1.093 350 D CA -0.062 53.873 54.000 -0.109 0.000 0.882 350 D CB 1.156 41.938 40.800 -0.031 0.000 1.185 350 D HN 0.577 nan 8.370 nan 0.000 0.437 351 E N 1.214 121.406 120.200 -0.014 0.000 2.317 351 E HA 0.476 4.832 4.350 0.010 0.000 0.270 351 E C -0.734 175.911 176.600 0.075 0.000 0.885 351 E CA -0.797 55.620 56.400 0.028 0.000 0.760 351 E CB 1.202 30.869 29.700 -0.055 0.000 1.227 351 E HN 0.414 nan 8.360 nan 0.000 0.434 352 T N 0.037 114.671 114.554 0.133 0.000 2.847 352 T HA 0.506 4.862 4.350 0.010 0.000 0.279 352 T C 0.937 175.746 174.700 0.181 0.000 0.984 352 T CA -0.126 62.075 62.100 0.168 0.000 0.988 352 T CB 1.463 70.446 68.868 0.191 0.000 1.040 352 T HN 0.497 nan 8.240 nan 0.000 0.528 353 A N 0.245 123.202 122.820 0.228 0.000 2.252 353 A HA 0.534 4.860 4.320 0.010 0.000 0.207 353 A C 1.462 179.192 177.584 0.244 0.000 1.194 353 A CA 0.139 52.340 52.037 0.273 0.000 0.809 353 A CB -1.222 18.017 19.000 0.399 0.000 0.814 353 A HN 1.248 nan 8.150 nan 0.000 0.482 354 A N 0.409 123.360 122.820 0.218 0.000 2.666 354 A HA 0.509 4.835 4.320 0.010 0.000 0.301 354 A C -0.198 177.612 177.584 0.376 0.000 1.470 354 A CA 0.046 52.267 52.037 0.305 0.000 1.159 354 A CB -0.441 18.611 19.000 0.087 0.000 1.116 354 A HN 0.844 nan 8.150 nan 0.000 0.548 355 V N 2.193 122.313 119.914 0.345 0.000 2.971 355 V HA 0.728 4.854 4.120 0.010 0.000 0.309 355 V C 0.701 176.944 176.094 0.248 0.000 1.130 355 V CA 0.662 63.115 62.300 0.255 0.000 0.964 355 V CB 1.880 33.810 31.823 0.178 0.000 1.029 355 V HN 2.122 nan 8.190 nan 0.000 0.427 356 G N 4.336 113.302 108.800 0.277 0.000 2.160 356 G HA2 -0.274 3.692 3.960 0.010 0.000 0.244 356 G HA3 -0.274 3.692 3.960 0.010 0.000 0.244 356 G C 0.162 175.195 174.900 0.223 0.000 1.022 356 G CA 0.630 45.909 45.100 0.297 0.000 0.741 356 G HN 0.871 nan 8.290 nan 0.000 0.508 357 F N 0.550 120.627 119.950 0.212 0.000 2.771 357 F HA 0.174 4.707 4.527 0.010 0.000 0.299 357 F C 1.547 177.396 175.800 0.082 0.000 1.177 357 F CA 0.700 58.808 58.000 0.179 0.000 1.450 357 F CB 0.224 39.354 39.000 0.216 0.000 1.114 357 F HN 0.284 nan 8.300 nan 0.000 0.587 358 N N 0.482 119.296 118.700 0.190 0.000 2.399 358 N HA 0.185 4.931 4.740 0.010 0.000 0.295 358 N C -0.005 175.484 175.510 -0.034 0.000 1.048 358 N CA -0.165 52.963 53.050 0.130 0.000 0.886 358 N CB 1.677 40.279 38.487 0.191 0.000 1.185 358 N HN -0.040 nan 8.380 nan 0.000 0.487 359 L N 2.060 123.243 121.223 -0.067 0.000 2.731 359 L HA 0.293 4.639 4.340 0.010 0.000 0.240 359 L C 1.652 178.464 176.870 -0.096 0.000 1.120 359 L CA 0.621 55.347 54.840 -0.189 0.000 0.913 359 L CB -0.423 41.505 42.059 -0.218 0.000 1.213 359 L HN 0.534 nan 8.230 nan 0.000 0.515 360 S N -0.387 115.297 115.700 -0.025 0.000 2.496 360 S HA 0.116 4.592 4.470 0.010 0.000 0.224 360 S C 0.778 175.346 174.600 -0.053 0.000 0.996 360 S CA 0.102 58.234 58.200 -0.114 0.000 0.927 360 S CB 0.148 63.151 63.200 -0.328 0.000 0.774 360 S HN 0.088 nan 8.310 nan 0.000 0.524 361 L N 2.147 123.417 121.223 0.078 0.000 2.417 361 L HA 0.672 5.019 4.340 0.010 0.000 0.258 361 L C 0.407 177.306 176.870 0.048 0.000 1.088 361 L CA 0.202 55.105 54.840 0.105 0.000 0.975 361 L CB -0.258 41.917 42.059 0.194 0.000 1.341 361 L HN 0.259 nan 8.230 nan 0.000 0.431 362 G N 1.671 110.468 108.800 -0.004 0.000 2.356 362 G HA2 0.456 4.422 3.960 0.010 0.000 0.288 362 G HA3 0.456 4.422 3.960 0.010 0.000 0.288 362 G C 0.169 175.012 174.900 -0.094 0.000 1.302 362 G CA -0.354 44.714 45.100 -0.054 0.000 0.887 362 G HN 1.388 nan 8.290 nan 0.000 0.521 363 I N -1.198 119.287 120.570 -0.141 0.000 6.379 363 I HA 0.258 4.434 4.170 0.010 0.000 0.126 363 I C 1.113 177.043 176.117 -0.312 0.000 1.821 363 I CA 1.803 62.968 61.300 -0.225 0.000 2.063 363 I CB -1.559 36.330 38.000 -0.186 0.000 3.472 363 I HN 2.432 nan 8.210 nan 0.000 0.177 364 G N -0.847 107.806 108.800 -0.245 0.000 2.335 364 G HA2 0.656 4.622 3.960 0.010 0.000 0.314 364 G HA3 0.656 4.622 3.960 0.010 0.000 0.314 364 G C 0.144 174.964 174.900 -0.133 0.000 1.129 364 G CA -0.126 44.875 45.100 -0.165 0.000 0.912 364 G HN 0.780 nan 8.290 nan 0.000 0.443 365 F N 0.600 120.545 119.950 -0.009 0.000 2.749 365 F HA 0.235 4.767 4.527 0.009 0.000 0.300 365 F C 1.503 177.298 175.800 -0.009 0.000 1.103 365 F CA -0.254 57.741 58.000 -0.009 0.000 1.342 365 F CB 0.824 39.819 39.000 -0.008 0.000 1.098 365 F HN 0.424 nan 8.300 nan 0.000 0.586 366 E N 0.707 120.996 120.200 0.148 0.000 2.700 366 E HA 0.551 4.907 4.350 0.010 0.000 0.253 366 E C -0.234 176.398 176.600 0.055 0.000 1.175 366 E CA -0.581 55.871 56.400 0.087 0.000 1.010 366 E CB 0.794 30.525 29.700 0.052 0.000 1.284 366 E HN 0.034 nan 8.360 nan 0.000 0.557 367 A N 0.201 123.043 122.820 0.037 0.000 2.524 367 A HA 0.293 4.619 4.320 0.010 0.000 0.250 367 A C 1.137 178.736 177.584 0.026 0.000 1.078 367 A CA 0.653 52.706 52.037 0.028 0.000 0.761 367 A CB -0.303 18.709 19.000 0.021 0.000 1.012 367 A HN 0.718 nan 8.150 nan 0.000 0.500 368 G N 2.452 111.266 108.800 0.023 0.000 2.418 368 G HA2 -0.160 3.806 3.960 0.010 0.000 0.217 368 G HA3 -0.160 3.806 3.960 0.010 0.000 0.217 368 G C 0.695 175.611 174.900 0.026 0.000 1.158 368 G CA 0.362 45.473 45.100 0.019 0.000 0.771 368 G HN 0.819 nan 8.290 nan 0.000 0.545 369 N N 1.182 119.901 118.700 0.031 0.000 2.488 369 N HA 0.442 5.188 4.740 0.010 0.000 0.274 369 N C -0.185 175.374 175.510 0.081 0.000 1.111 369 N CA 0.593 53.670 53.050 0.046 0.000 0.974 369 N CB 0.656 39.166 38.487 0.039 0.000 1.089 369 N HN 0.501 nan 8.380 nan 0.000 0.465 370 K N 0.719 121.195 120.400 0.126 0.000 4.685 370 K HA -0.059 4.267 4.320 0.010 0.000 0.926 370 K C -3.029 173.601 176.600 0.051 0.000 1.632 370 K CA -0.716 55.629 56.287 0.096 0.000 1.408 370 K CB -2.385 30.139 32.500 0.039 0.000 2.811 370 K HN 0.392 nan 8.250 nan 0.000 0.212 371 P HA 0.286 nan 4.420 nan 0.000 0.271 371 P C 0.749 177.996 177.300 -0.090 0.000 1.218 371 P CA -0.262 62.805 63.100 -0.054 0.000 0.780 371 P CB 1.312 32.903 31.700 -0.181 0.000 0.901 372 K N 1.263 121.615 120.400 -0.080 0.000 2.031 372 K HA -0.042 4.284 4.320 0.010 0.000 0.205 372 K C 0.421 176.970 176.600 -0.085 0.000 1.049 372 K CA 1.160 57.406 56.287 -0.068 0.000 0.939 372 K CB 0.243 32.717 32.500 -0.044 0.000 0.717 372 K HN 0.420 nan 8.250 nan 0.000 0.438 373 E N 1.343 121.478 120.200 -0.108 0.000 2.109 373 E HA 0.005 4.361 4.350 0.010 0.000 0.278 373 E C 0.476 176.951 176.600 -0.209 0.000 0.954 373 E CA -0.196 56.144 56.400 -0.100 0.000 0.779 373 E CB 1.757 31.427 29.700 -0.051 0.000 1.093 373 E HN 0.059 nan 8.360 nan 0.000 0.401 374 L N 3.731 124.811 121.223 -0.238 0.000 2.079 374 L HA -0.152 4.194 4.340 0.010 0.000 0.210 374 L C 0.016 176.427 176.870 -0.765 0.000 1.081 374 L CA 1.846 56.366 54.840 -0.534 0.000 0.752 374 L CB -0.240 41.483 42.059 -0.560 0.000 0.896 374 L HN 0.417 nan 8.230 nan 0.000 0.433 375 Y N -0.693 119.528 120.300 -0.131 0.000 2.464 375 Y HA 0.595 5.151 4.550 0.010 0.000 0.326 375 Y C 0.399 176.245 175.900 -0.089 0.000 0.969 375 Y CA -0.190 57.848 58.100 -0.103 0.000 1.270 375 Y CB 1.088 39.532 38.460 -0.026 0.000 1.103 375 Y HN -0.021 nan 8.280 nan 0.000 0.491 376 S N 0.819 116.504 115.700 -0.026 0.000 2.661 376 S HA 0.359 4.835 4.470 0.010 0.000 0.268 376 S C -0.092 174.465 174.600 -0.072 0.000 1.162 376 S CA -0.664 57.500 58.200 -0.059 0.000 0.817 376 S CB 1.196 64.319 63.200 -0.128 0.000 1.141 376 S HN 0.484 nan 8.310 nan 0.000 0.477 377 E N 1.053 121.218 120.200 -0.059 0.000 2.447 377 E HA 0.088 4.444 4.350 0.010 0.000 0.195 377 E C 1.525 178.080 176.600 -0.075 0.000 1.028 377 E CA 0.881 57.260 56.400 -0.035 0.000 0.876 377 E CB -0.067 29.627 29.700 -0.010 0.000 0.885 377 E HN 0.767 nan 8.360 nan 0.000 0.500 378 E N 0.660 120.779 120.200 -0.136 0.000 2.021 378 E HA 0.016 4.372 4.350 0.010 0.000 0.189 378 E C 1.825 178.180 176.600 -0.409 0.000 0.980 378 E CA 1.184 57.477 56.400 -0.178 0.000 0.803 378 E CB -0.115 29.497 29.700 -0.147 0.000 0.766 378 E HN 0.064 nan 8.360 nan 0.000 0.449 379 A N 0.887 123.324 122.820 -0.639 0.000 1.944 379 A HA 0.331 4.657 4.320 0.010 0.000 0.207 379 A C 0.726 177.622 177.584 -1.147 0.000 1.265 379 A CA 0.313 51.505 52.037 -1.409 0.000 0.712 379 A CB 0.687 18.951 19.000 -1.228 0.000 0.915 379 A HN 0.119 nan 8.150 nan 0.000 0.470 380 V N 1.797 121.383 119.914 -0.548 0.000 2.569 380 V HA 0.422 4.548 4.120 0.010 0.000 0.301 380 V C -1.070 175.024 176.094 0.001 0.000 1.044 380 V CA -0.412 61.789 62.300 -0.165 0.000 0.874 380 V CB 1.327 33.019 31.823 -0.218 0.000 1.002 380 V HN 0.845 nan 8.190 nan 0.000 0.424 381 N N 2.526 121.305 118.700 0.131 0.000 3.157 381 N HA 0.605 5.351 4.740 0.010 0.000 0.291 381 N C 1.140 176.764 175.510 0.190 0.000 1.515 381 N CA -0.309 52.819 53.050 0.129 0.000 0.807 381 N CB 1.147 39.671 38.487 0.062 0.000 1.672 381 N HN 0.396 nan 8.380 nan 0.000 0.592 382 G N -0.107 108.770 108.800 0.128 0.000 2.529 382 G HA2 -0.348 3.618 3.960 0.010 0.000 0.219 382 G HA3 -0.348 3.618 3.960 0.010 0.000 0.219 382 G C 1.098 176.063 174.900 0.110 0.000 1.177 382 G CA 1.317 46.479 45.100 0.103 0.000 0.773 382 G HN 0.687 nan 8.290 nan 0.000 0.573 383 E N -0.186 120.077 120.200 0.105 0.000 2.086 383 E HA -0.118 4.238 4.350 0.010 0.000 0.200 383 E C 2.863 179.558 176.600 0.159 0.000 1.012 383 E CA 1.815 58.278 56.400 0.106 0.000 0.812 383 E CB -0.488 29.272 29.700 0.099 0.000 0.743 383 E HN 0.403 nan 8.360 nan 0.000 0.453 384 T N -0.023 114.668 114.554 0.229 0.000 2.788 384 T HA -0.192 4.164 4.350 0.010 0.000 0.268 384 T C 1.803 176.772 174.700 0.448 0.000 1.044 384 T CA 1.367 63.675 62.100 0.346 0.000 1.139 384 T CB -0.187 68.924 68.868 0.404 0.000 0.867 384 T HN 0.229 nan 8.240 nan 0.000 0.454 385 Q N 0.004 120.034 119.800 0.383 0.000 2.167 385 Q HA -0.134 4.213 4.340 0.010 0.000 0.202 385 Q C 2.287 178.308 176.000 0.036 0.000 0.970 385 Q CA 0.922 56.790 55.803 0.108 0.000 0.855 385 Q CB 0.097 28.735 28.738 -0.167 0.000 0.911 385 Q HN 0.371 nan 8.270 nan 0.000 0.438 386 Q N -0.288 119.559 119.800 0.078 0.000 2.062 386 Q HA -0.017 4.329 4.340 0.010 0.000 0.196 386 Q C 2.048 178.098 176.000 0.083 0.000 0.967 386 Q CA 1.331 57.161 55.803 0.045 0.000 0.832 386 Q CB -0.581 28.178 28.738 0.035 0.000 0.899 386 Q HN 0.429 nan 8.270 nan 0.000 0.442 387 A N 1.143 124.038 122.820 0.124 0.000 1.917 387 A HA -0.268 4.058 4.320 0.010 0.000 0.219 387 A C 2.067 179.760 177.584 0.182 0.000 1.182 387 A CA 2.066 54.178 52.037 0.125 0.000 0.633 387 A CB -0.790 18.288 19.000 0.131 0.000 0.819 387 A HN 0.398 nan 8.150 nan 0.000 0.448 388 H N -0.319 118.828 119.070 0.129 0.000 2.326 388 H HA -0.082 4.481 4.556 0.010 0.000 0.301 388 H C 1.962 177.314 175.328 0.040 0.000 1.081 388 H CA 1.746 57.876 56.048 0.138 0.000 1.334 388 H CB -0.567 29.302 29.762 0.179 0.000 1.385 388 H HN 0.355 nan 8.280 nan 0.000 0.504 389 L N 1.282 122.582 121.223 0.127 0.000 1.990 389 L HA -0.224 4.123 4.340 0.010 0.000 0.213 389 L C 2.592 179.484 176.870 0.037 0.000 1.072 389 L CA 2.643 57.483 54.840 0.000 0.000 0.755 389 L CB -1.181 40.844 42.059 -0.058 0.000 0.889 389 L HN 0.307 nan 8.230 nan 0.000 0.432 390 Q N -0.450 119.381 119.800 0.051 0.000 2.181 390 Q HA -0.181 4.165 4.340 0.010 0.000 0.205 390 Q C 2.072 178.110 176.000 0.064 0.000 0.980 390 Q CA 2.166 57.992 55.803 0.039 0.000 0.862 390 Q CB -0.376 28.380 28.738 0.029 0.000 0.905 390 Q HN 0.684 nan 8.270 nan 0.000 0.429 391 A N 0.391 123.278 122.820 0.112 0.000 1.930 391 A HA -0.109 4.217 4.320 0.010 0.000 0.217 391 A C 1.982 179.631 177.584 0.109 0.000 1.175 391 A CA 1.394 53.511 52.037 0.134 0.000 0.627 391 A CB -0.636 18.461 19.000 0.161 0.000 0.815 391 A HN 0.526 nan 8.150 nan 0.000 0.443 392 I N -0.444 120.182 120.570 0.094 0.000 2.353 392 I HA -0.222 3.954 4.170 0.010 0.000 0.248 392 I C 2.145 178.199 176.117 -0.106 0.000 1.119 392 I CA 1.138 62.432 61.300 -0.010 0.000 1.417 392 I CB -0.729 37.254 38.000 -0.027 0.000 1.078 392 I HN 0.326 nan 8.210 nan 0.000 0.421 393 K N 1.709 122.070 120.400 -0.065 0.000 1.977 393 K HA -0.216 4.110 4.320 0.010 0.000 0.218 393 K C 1.927 178.487 176.600 -0.068 0.000 1.051 393 K CA 1.798 58.033 56.287 -0.086 0.000 0.953 393 K CB -0.506 31.966 32.500 -0.047 0.000 0.727 393 K HN 0.398 nan 8.250 nan 0.000 0.445 394 E N 1.035 121.241 120.200 0.010 0.000 2.065 394 E HA -0.255 4.101 4.350 0.010 0.000 0.201 394 E C 2.160 178.796 176.600 0.061 0.000 1.016 394 E CA 1.491 57.931 56.400 0.066 0.000 0.818 394 E CB -0.399 29.386 29.700 0.141 0.000 0.749 394 E HN 0.167 nan 8.360 nan 0.000 0.453 395 L N 1.251 122.501 121.223 0.045 0.000 1.989 395 L HA -0.192 4.154 4.340 0.010 0.000 0.211 395 L C 2.234 179.085 176.870 -0.031 0.000 1.071 395 L CA 1.664 56.543 54.840 0.066 0.000 0.749 395 L CB -0.365 41.738 42.059 0.074 0.000 0.890 395 L HN 0.112 nan 8.230 nan 0.000 0.431 396 I N -0.352 120.005 120.570 -0.354 0.000 2.286 396 I HA -0.303 3.873 4.170 0.010 0.000 0.248 396 I C 2.596 178.664 176.117 -0.082 0.000 1.115 396 I CA 1.143 62.142 61.300 -0.502 0.000 1.392 396 I CB -0.552 37.008 38.000 -0.733 0.000 1.065 396 I HN 0.444 nan 8.210 nan 0.000 0.418 397 A N 0.455 123.248 122.820 -0.046 0.000 1.908 397 A HA -0.259 4.067 4.320 0.010 0.000 0.218 397 A C 2.442 180.081 177.584 0.092 0.000 1.181 397 A CA 1.720 53.772 52.037 0.025 0.000 0.627 397 A CB -0.587 18.433 19.000 0.033 0.000 0.818 397 A HN 0.332 nan 8.150 nan 0.000 0.445 398 R N -1.090 119.488 120.500 0.131 0.000 2.093 398 R HA -0.088 4.259 4.340 0.010 0.000 0.224 398 R C 0.355 176.803 176.300 0.246 0.000 1.101 398 R CA 1.581 57.791 56.100 0.185 0.000 0.979 398 R CB 0.003 30.429 30.300 0.210 0.000 0.877 398 R HN 0.431 nan 8.270 nan 0.000 0.441 399 D N -0.769 119.839 120.400 0.346 0.000 2.469 399 D HA -0.006 4.640 4.640 0.010 0.000 0.213 399 D C 1.025 177.571 176.300 0.410 0.000 1.135 399 D CA 0.176 54.469 54.000 0.488 0.000 0.834 399 D CB 0.492 41.628 40.800 0.560 0.000 1.009 399 D HN 0.278 nan 8.370 nan 0.000 0.507 400 K N 0.653 121.285 120.400 0.387 0.000 2.218 400 K HA -0.134 4.192 4.320 0.010 0.000 0.205 400 K C 1.019 177.669 176.600 0.083 0.000 1.046 400 K CA 1.275 57.736 56.287 0.288 0.000 0.933 400 K CB -0.356 32.260 32.500 0.194 0.000 0.728 400 K HN 0.061 nan 8.250 nan 0.000 0.454 401 N N -0.215 118.484 118.700 -0.003 0.000 2.299 401 N HA 0.008 4.754 4.740 0.010 0.000 0.187 401 N C -0.490 174.922 175.510 -0.163 0.000 1.099 401 N CA -0.223 52.770 53.050 -0.095 0.000 0.867 401 N CB 0.273 38.693 38.487 -0.112 0.000 0.974 401 N HN 0.173 nan 8.380 nan 0.000 0.477 402 H N 1.623 120.687 119.070 -0.011 0.000 2.911 402 H HA 0.092 4.654 4.556 0.011 0.000 0.273 402 H C -1.423 173.777 175.328 -0.213 0.000 1.157 402 H CA -1.697 54.314 56.048 -0.062 0.000 1.402 402 H CB 1.003 30.754 29.762 -0.017 0.000 1.463 402 H HN 0.186 nan 8.280 nan 0.000 0.475 403 P HA -0.198 nan 4.420 nan 0.000 0.217 403 P C 1.531 178.335 177.300 -0.826 0.000 1.148 403 P CA 1.351 64.070 63.100 -0.634 0.000 0.828 403 P CB 0.271 31.400 31.700 -0.952 0.000 0.783 404 S N -0.856 114.580 115.700 -0.440 0.000 2.419 404 S HA -0.062 4.414 4.470 0.010 0.000 0.233 404 S C 1.134 175.580 174.600 -0.257 0.000 1.016 404 S CA 0.475 58.544 58.200 -0.219 0.000 0.974 404 S CB -1.492 61.782 63.200 0.123 0.000 0.786 404 S HN -0.043 nan 8.310 nan 0.000 0.492 405 V N 4.223 123.961 119.914 -0.293 0.000 2.397 405 V HA 0.342 4.469 4.120 0.010 0.000 0.262 405 V C 0.541 176.385 176.094 -0.417 0.000 1.047 405 V CA -0.259 61.816 62.300 -0.376 0.000 1.003 405 V CB 0.126 31.654 31.823 -0.492 0.000 1.037 405 V HN 0.485 nan 8.190 nan 0.000 0.480 409 S N 1.909 117.757 115.700 0.247 0.000 2.552 409 S HA 0.457 4.933 4.470 0.010 0.000 0.314 409 S C 0.027 174.707 174.600 0.135 0.000 1.099 409 S CA -0.392 57.869 58.200 0.102 0.000 1.070 409 S CB 0.696 63.902 63.200 0.009 0.000 0.998 409 S HN 0.400 nan 8.310 nan 0.000 0.474 410 I N 3.915 124.546 120.570 0.103 0.000 2.480 410 I HA 0.426 4.602 4.170 0.010 0.000 0.251 410 I C 1.229 177.494 176.117 0.247 0.000 1.124 410 I CA 0.908 62.321 61.300 0.190 0.000 1.444 410 I CB -0.645 37.483 38.000 0.214 0.000 1.098 410 I HN 0.774 nan 8.210 nan 0.000 0.428 411 A N -0.119 122.791 122.820 0.150 0.000 2.511 411 A HA 0.671 4.997 4.320 0.010 0.000 0.293 411 A C -1.305 176.317 177.584 0.063 0.000 1.098 411 A CA -0.610 51.536 52.037 0.181 0.000 0.643 411 A CB 0.755 19.939 19.000 0.306 0.000 1.302 411 A HN 0.125 nan 8.150 nan 0.000 0.446 412 N N 0.148 118.889 118.700 0.069 0.000 2.480 412 N HA 0.468 5.214 4.740 0.010 0.000 0.289 412 N C -0.820 174.667 175.510 -0.039 0.000 1.073 412 N CA 0.046 53.073 53.050 -0.038 0.000 0.885 412 N CB 1.054 39.473 38.487 -0.113 0.000 1.421 412 N HN 0.697 nan 8.380 nan 0.000 0.503 413 E N 0.133 120.284 120.200 -0.081 0.000 2.416 413 E HA -0.147 4.209 4.350 0.010 0.000 0.249 413 E C -2.324 174.282 176.600 0.010 0.000 1.124 413 E CA 0.216 56.564 56.400 -0.087 0.000 0.732 413 E CB -1.247 28.386 29.700 -0.112 0.000 1.286 413 E HN 0.578 nan 8.360 nan 0.000 0.394 414 P HA 0.079 nan 4.420 nan 0.000 0.277 414 P C -0.230 177.142 177.300 0.120 0.000 1.240 414 P CA -0.096 63.118 63.100 0.191 0.000 0.798 414 P CB 0.784 32.614 31.700 0.217 0.000 0.979 415 D N 1.105 121.637 120.400 0.220 0.000 2.317 415 D HA 0.125 4.771 4.640 0.010 0.000 0.252 415 D C 0.610 177.059 176.300 0.249 0.000 1.174 415 D CA 0.100 54.250 54.000 0.249 0.000 0.866 415 D CB 0.315 41.290 40.800 0.292 0.000 1.127 415 D HN 0.274 nan 8.370 nan 0.000 0.467 416 T N 0.638 115.298 114.554 0.176 0.000 3.248 416 T HA 0.288 4.644 4.350 0.010 0.000 0.271 416 T C 1.199 175.991 174.700 0.153 0.000 1.005 416 T CA -0.369 61.813 62.100 0.137 0.000 0.902 416 T CB 0.120 68.999 68.868 0.018 0.000 1.102 416 T HN 0.271 nan 8.240 nan 0.000 0.548 417 R N 0.732 121.345 120.500 0.188 0.000 2.146 417 R HA 0.256 4.602 4.340 0.010 0.000 0.206 417 R C -1.528 174.855 176.300 0.139 0.000 1.049 417 R CA -0.238 55.953 56.100 0.152 0.000 1.029 417 R CB -1.035 29.357 30.300 0.153 0.000 0.949 417 R HN 0.376 nan 8.270 nan 0.000 0.471 418 P HA 0.000 nan 4.420 nan 0.000 0.274 418 P C 0.035 177.440 177.300 0.175 0.000 1.264 418 P CA 0.004 63.216 63.100 0.186 0.000 0.795 418 P CB 0.583 32.448 31.700 0.275 0.000 1.064 419 Q N -0.152 119.736 119.800 0.147 0.000 2.008 419 Q HA -0.035 4.311 4.340 0.010 0.000 0.196 419 Q C 2.036 178.027 176.000 -0.016 0.000 0.973 419 Q CA 1.542 57.385 55.803 0.068 0.000 0.826 419 Q CB -0.953 27.822 28.738 0.062 0.000 0.894 419 Q HN 0.682 nan 8.270 nan 0.000 0.439 420 G N -0.092 108.663 108.800 -0.075 0.000 2.653 420 G HA2 -0.156 3.810 3.960 0.010 0.000 0.212 420 G HA3 -0.156 3.810 3.960 0.010 0.000 0.212 420 G C 1.193 175.776 174.900 -0.528 0.000 1.138 420 G CA 0.658 45.589 45.100 -0.282 0.000 0.782 420 G HN 0.441 nan 8.290 nan 0.000 0.535 421 A N 0.184 122.746 122.820 -0.430 0.000 2.070 421 A HA 0.000 4.326 4.320 0.010 0.000 0.220 421 A C 2.283 179.943 177.584 0.126 0.000 1.159 421 A CA 1.466 53.384 52.037 -0.198 0.000 0.656 421 A CB -0.242 18.805 19.000 0.079 0.000 0.800 421 A HN 0.371 nan 8.150 nan 0.000 0.453 422 R N -0.904 119.625 120.500 0.049 0.000 2.206 422 R HA 0.063 4.409 4.340 0.010 0.000 0.198 422 R C 1.635 177.973 176.300 0.063 0.000 0.986 422 R CA 0.741 56.898 56.100 0.095 0.000 1.029 422 R CB 0.003 30.331 30.300 0.047 0.000 0.966 422 R HN 0.637 nan 8.270 nan 0.000 0.487 423 E N -0.685 119.515 120.200 -0.001 0.000 2.152 423 E HA -0.204 4.152 4.350 0.010 0.000 0.192 423 E C 1.300 177.875 176.600 -0.042 0.000 0.983 423 E CA 1.042 57.425 56.400 -0.029 0.000 0.818 423 E CB 0.009 29.684 29.700 -0.042 0.000 0.758 423 E HN 0.302 nan 8.360 nan 0.000 0.467 424 Y N -0.444 119.742 120.300 -0.190 0.000 2.206 424 Y HA -0.132 4.424 4.550 0.010 0.000 0.292 424 Y C 1.557 177.260 175.900 -0.328 0.000 1.123 424 Y CA 1.373 59.303 58.100 -0.283 0.000 1.142 424 Y CB -0.038 38.171 38.460 -0.419 0.000 1.006 424 Y HN -0.060 nan 8.280 nan 0.000 0.518 425 F N -0.438 119.522 119.950 0.016 0.000 2.416 425 F HA 0.065 4.598 4.527 0.010 0.000 0.296 425 F C 2.445 178.178 175.800 -0.113 0.000 1.099 425 F CA 0.743 58.743 58.000 -0.000 0.000 1.427 425 F CB -0.715 38.395 39.000 0.183 0.000 1.079 425 F HN 0.129 nan 8.300 nan 0.000 0.536 426 A N 0.675 123.500 122.820 0.007 0.000 1.877 426 A HA -0.111 4.215 4.320 0.010 0.000 0.216 426 A C -0.190 177.308 177.584 -0.143 0.000 1.186 426 A CA 1.545 53.530 52.037 -0.087 0.000 0.620 426 A CB -1.894 17.064 19.000 -0.071 0.000 0.822 426 A HN 0.187 nan 8.150 nan 0.000 0.443 427 P HA -0.153 nan 4.420 nan 0.000 0.213 427 P C 1.510 178.690 177.300 -0.201 0.000 1.170 427 P CA 1.008 63.998 63.100 -0.184 0.000 0.898 427 P CB -0.233 31.337 31.700 -0.215 0.000 0.787 428 L N -1.152 119.908 121.223 -0.271 0.000 2.081 428 L HA -0.226 4.120 4.340 0.010 0.000 0.212 428 L C 2.463 179.254 176.870 -0.132 0.000 1.080 428 L CA 1.788 56.481 54.840 -0.246 0.000 0.754 428 L CB -1.467 40.353 42.059 -0.397 0.000 0.893 428 L HN -0.033 nan 8.230 nan 0.000 0.433 429 A N 0.145 122.893 122.820 -0.120 0.000 1.902 429 A HA -0.222 4.104 4.320 0.010 0.000 0.217 429 A C 2.198 179.697 177.584 -0.141 0.000 1.181 429 A CA 1.760 53.702 52.037 -0.158 0.000 0.623 429 A CB -0.430 18.286 19.000 -0.473 0.000 0.818 429 A HN 0.459 nan 8.150 nan 0.000 0.443 430 E N -0.363 119.750 120.200 -0.146 0.000 2.031 430 E HA -0.115 4.241 4.350 0.010 0.000 0.193 430 E C 2.327 178.868 176.600 -0.099 0.000 0.994 430 E CA 1.065 57.396 56.400 -0.115 0.000 0.800 430 E CB -0.311 29.323 29.700 -0.110 0.000 0.752 430 E HN 0.599 nan 8.360 nan 0.000 0.447 431 A N 0.690 123.443 122.820 -0.112 0.000 2.019 431 A HA -0.186 4.140 4.320 0.010 0.000 0.219 431 A C 2.310 179.828 177.584 -0.110 0.000 1.164 431 A CA 1.791 53.761 52.037 -0.111 0.000 0.644 431 A CB -0.796 18.127 19.000 -0.127 0.000 0.805 431 A HN 0.183 nan 8.150 nan 0.000 0.449 432 T N 0.180 114.674 114.554 -0.100 0.000 2.622 432 T HA -0.166 4.190 4.350 0.010 0.000 0.266 432 T C 1.991 176.645 174.700 -0.077 0.000 1.047 432 T CA 1.664 63.703 62.100 -0.102 0.000 1.159 432 T CB -0.276 68.572 68.868 -0.033 0.000 0.863 432 T HN 0.624 nan 8.240 nan 0.000 0.422 433 R N 1.075 121.553 120.500 -0.036 0.000 2.193 433 R HA 0.030 4.376 4.340 0.010 0.000 0.229 433 R C 2.069 178.344 176.300 -0.042 0.000 1.110 433 R CA 0.693 56.785 56.100 -0.014 0.000 0.988 433 R CB -0.142 30.152 30.300 -0.011 0.000 0.871 433 R HN 0.256 nan 8.270 nan 0.000 0.458 434 K N 0.861 121.221 120.400 -0.068 0.000 2.432 434 K HA 0.040 4.366 4.320 0.010 0.000 0.196 434 K C 1.869 178.410 176.600 -0.099 0.000 1.038 434 K CA 0.620 56.860 56.287 -0.079 0.000 0.986 434 K CB 0.155 32.605 32.500 -0.083 0.000 0.782 434 K HN 0.272 nan 8.250 nan 0.000 0.485 435 L N -0.377 120.780 121.223 -0.110 0.000 2.316 435 L HA 0.065 4.411 4.340 0.010 0.000 0.207 435 L C 0.125 176.931 176.870 -0.106 0.000 1.070 435 L CA 0.370 55.128 54.840 -0.137 0.000 0.820 435 L CB 0.329 42.276 42.059 -0.186 0.000 0.992 435 L HN -0.023 nan 8.230 nan 0.000 0.466 436 D N -0.951 119.418 120.400 -0.051 0.000 2.478 436 D HA 0.206 4.853 4.640 0.010 0.000 0.240 436 D C -2.287 174.073 176.300 0.099 0.000 1.364 436 D CA -1.338 52.699 54.000 0.062 0.000 0.987 436 D CB 1.776 42.725 40.800 0.247 0.000 1.328 436 D HN -0.201 nan 8.370 nan 0.000 0.584 437 P HA 0.104 nan 4.420 nan 0.000 0.262 437 P C 0.984 178.303 177.300 0.031 0.000 1.304 437 P CA 0.191 63.312 63.100 0.035 0.000 0.859 437 P CB 0.319 32.022 31.700 0.005 0.000 1.310 438 T N -3.260 111.313 114.554 0.033 0.000 3.043 438 T HA 0.131 4.487 4.350 0.010 0.000 0.263 438 T C 0.880 175.554 174.700 -0.044 0.000 1.094 438 T CA 0.260 62.345 62.100 -0.025 0.000 1.127 438 T CB -0.125 68.703 68.868 -0.065 0.000 0.905 438 T HN 0.062 nan 8.240 nan 0.000 0.490 439 R N 1.462 121.971 120.500 0.014 0.000 2.740 439 R HA 0.566 4.912 4.340 0.010 0.000 0.282 439 R C -3.112 173.219 176.300 0.052 0.000 0.969 439 R CA -2.464 53.608 56.100 -0.048 0.000 0.918 439 R CB 1.189 31.339 30.300 -0.251 0.000 1.175 439 R HN 0.094 nan 8.270 nan 0.000 0.464 440 P HA 0.125 nan 4.420 nan 0.000 0.270 440 P C -0.709 176.696 177.300 0.175 0.000 1.223 440 P CA -0.211 62.944 63.100 0.093 0.000 0.785 440 P CB 0.475 32.224 31.700 0.082 0.000 0.923 441 I N -2.799 117.904 120.570 0.221 0.000 2.647 441 I HA 0.794 4.970 4.170 0.010 0.000 0.295 441 I C -0.410 175.881 176.117 0.290 0.000 1.078 441 I CA -0.494 60.986 61.300 0.299 0.000 1.048 441 I CB 2.574 40.787 38.000 0.355 0.000 1.239 441 I HN 0.158 nan 8.210 nan 0.000 0.421 442 T N 3.437 118.073 114.554 0.136 0.000 2.838 442 T HA 0.635 4.991 4.350 0.010 0.000 0.292 442 T C -1.683 172.699 174.700 -0.530 0.000 1.113 442 T CA -0.509 61.505 62.100 -0.142 0.000 1.008 442 T CB 1.759 70.538 68.868 -0.149 0.000 1.259 442 T HN 0.916 nan 8.240 nan 0.000 0.520 443 C N 3.019 121.789 119.300 -0.883 0.000 2.481 443 C HA 0.763 5.229 4.460 0.010 0.000 0.324 443 C C -0.559 174.158 174.990 -0.455 0.000 1.170 443 C CA -0.453 58.134 59.018 -0.719 0.000 1.361 443 C CB -0.068 27.012 27.740 -1.100 0.000 1.977 443 C HN 0.771 nan 8.230 nan 0.000 0.459 444 V N 5.901 125.648 119.914 -0.277 0.000 2.614 444 V HA 0.225 4.351 4.120 0.010 0.000 0.291 444 V C 0.343 176.305 176.094 -0.219 0.000 1.049 444 V CA 0.218 62.382 62.300 -0.227 0.000 1.038 444 V CB 1.201 32.935 31.823 -0.148 0.000 0.980 444 V HN 0.887 nan 8.190 nan 0.000 0.481 445 N N 3.425 121.989 118.700 -0.227 0.000 2.424 445 N HA 0.443 5.189 4.740 0.010 0.000 0.271 445 N C -0.572 174.838 175.510 -0.167 0.000 0.985 445 N CA -0.389 52.538 53.050 -0.205 0.000 0.921 445 N CB 1.798 40.137 38.487 -0.248 0.000 1.149 445 N HN 0.494 nan 8.380 nan 0.000 0.492 449 C N 3.933 123.330 119.300 0.161 0.000 2.146 449 C HA 0.612 5.078 4.460 0.010 0.000 0.338 449 C C 0.328 175.446 174.990 0.213 0.000 1.074 449 C CA -0.431 58.700 59.018 0.187 0.000 1.527 449 C CB -1.504 26.300 27.740 0.107 0.000 1.915 449 C HN 0.591 nan 8.230 nan 0.000 0.453 450 D N 1.240 121.743 120.400 0.171 0.000 2.442 450 D HA 0.539 5.185 4.640 0.010 0.000 0.254 450 D C 1.060 177.187 176.300 -0.289 0.000 1.069 450 D CA -0.581 53.478 54.000 0.098 0.000 1.017 450 D CB 1.071 41.915 40.800 0.074 0.000 1.172 450 D HN 0.273 nan 8.370 nan 0.000 0.561 451 A N -0.662 121.623 122.820 -0.891 0.000 2.245 451 A HA -0.167 4.159 4.320 0.010 0.000 0.217 451 A C 1.113 178.117 177.584 -0.967 0.000 1.171 451 A CA 1.451 52.509 52.037 -1.632 0.000 0.688 451 A CB -1.139 16.741 19.000 -1.866 0.000 0.781 451 A HN 0.707 nan 8.150 nan 0.000 0.479 452 H N -2.471 116.418 119.070 -0.302 0.000 2.874 452 H HA 0.116 4.678 4.556 0.010 0.000 0.264 452 H C 1.787 177.066 175.328 -0.083 0.000 1.007 452 H CA 0.867 56.814 56.048 -0.168 0.000 1.207 452 H CB 0.612 30.306 29.762 -0.113 0.000 1.487 452 H HN 0.556 nan 8.280 nan 0.000 0.505 453 T N -2.679 111.883 114.554 0.014 0.000 2.954 453 T HA -0.004 4.353 4.350 0.010 0.000 0.252 453 T C 0.526 175.271 174.700 0.075 0.000 0.983 453 T CA -0.163 61.977 62.100 0.068 0.000 0.941 453 T CB -0.014 68.919 68.868 0.108 0.000 1.141 453 T HN 0.144 nan 8.240 nan 0.000 0.500 454 D N 3.272 123.714 120.400 0.069 0.000 2.339 454 D HA 0.200 4.846 4.640 0.010 0.000 0.256 454 D C 1.130 177.498 176.300 0.113 0.000 1.214 454 D CA 0.162 54.239 54.000 0.129 0.000 0.877 454 D CB 1.194 42.150 40.800 0.259 0.000 1.111 454 D HN 0.287 nan 8.370 nan 0.000 0.478 455 T N 1.881 116.491 114.554 0.093 0.000 3.244 455 T HA 0.154 4.510 4.350 0.010 0.000 0.254 455 T C 1.100 175.850 174.700 0.083 0.000 1.024 455 T CA -0.397 61.750 62.100 0.079 0.000 0.920 455 T CB -0.088 68.819 68.868 0.065 0.000 1.042 455 T HN 0.489 nan 8.240 nan 0.000 0.572 456 I N 0.041 120.674 120.570 0.106 0.000 4.655 456 I HA 0.235 4.411 4.170 0.010 0.000 0.333 456 I C 1.379 177.623 176.117 0.212 0.000 1.312 456 I CA 0.105 61.477 61.300 0.120 0.000 1.270 456 I CB 0.416 38.435 38.000 0.031 0.000 1.318 456 I HN 0.194 nan 8.210 nan 0.000 0.456 457 S N 1.593 117.429 115.700 0.226 0.000 2.423 457 S HA -0.136 4.341 4.470 0.010 0.000 0.231 457 S C 1.559 176.304 174.600 0.240 0.000 1.014 457 S CA 1.502 59.859 58.200 0.261 0.000 0.965 457 S CB -0.202 63.138 63.200 0.233 0.000 0.785 457 S HN 0.594 nan 8.310 nan 0.000 0.495 458 D N 2.039 122.534 120.400 0.159 0.000 2.178 458 D HA -0.117 4.529 4.640 0.010 0.000 0.201 458 D C 1.570 177.875 176.300 0.008 0.000 0.980 458 D CA 0.672 54.727 54.000 0.091 0.000 0.842 458 D CB -0.680 40.159 40.800 0.065 0.000 0.948 458 D HN 0.341 nan 8.370 nan 0.000 0.472 459 L N -1.181 119.992 121.223 -0.083 0.000 2.450 459 L HA 0.005 4.351 4.340 0.010 0.000 0.224 459 L C 0.380 176.869 176.870 -0.636 0.000 1.149 459 L CA 0.618 55.228 54.840 -0.382 0.000 0.816 459 L CB -0.246 41.498 42.059 -0.526 0.000 0.932 459 L HN -0.098 nan 8.230 nan 0.000 0.449 460 F N -2.139 117.821 119.950 0.018 0.000 2.639 460 F HA 0.272 4.806 4.527 0.011 0.000 0.339 460 F C 1.010 176.819 175.800 0.014 0.000 1.071 460 F CA -0.978 57.031 58.000 0.015 0.000 0.994 460 F CB 0.649 39.650 39.000 0.002 0.000 1.341 460 F HN -0.308 nan 8.300 nan 0.000 0.498 461 D N -0.260 120.280 120.400 0.233 0.000 2.277 461 D HA 0.157 4.803 4.640 0.010 0.000 0.209 461 D C -0.120 176.247 176.300 0.112 0.000 0.970 461 D CA 1.082 55.160 54.000 0.130 0.000 0.874 461 D CB 0.521 41.386 40.800 0.109 0.000 0.982 461 D HN 0.036 nan 8.370 nan 0.000 0.504 462 V N 0.894 120.871 119.914 0.105 0.000 3.007 462 V HA 0.301 4.427 4.120 0.010 0.000 0.311 462 V C -1.094 174.962 176.094 -0.064 0.000 1.120 462 V CA -1.015 61.313 62.300 0.046 0.000 0.980 462 V CB 3.010 34.887 31.823 0.090 0.000 1.033 462 V HN -0.134 nan 8.190 nan 0.000 0.429 463 L N 3.153 124.296 121.223 -0.134 0.000 2.255 463 L HA 0.530 4.876 4.340 0.010 0.000 0.289 463 L C -0.529 176.144 176.870 -0.329 0.000 1.046 463 L CA 0.060 54.737 54.840 -0.273 0.000 0.816 463 L CB 0.469 42.339 42.059 -0.315 0.000 1.197 463 L HN 0.798 nan 8.230 nan 0.000 0.427 464 C N 6.367 125.457 119.300 -0.350 0.000 2.264 464 C HA 0.549 5.015 4.460 0.010 0.000 0.322 464 C C -0.001 174.798 174.990 -0.319 0.000 1.210 464 C CA -0.995 57.830 59.018 -0.322 0.000 1.539 464 C CB -0.143 27.425 27.740 -0.285 0.000 2.167 464 C HN 0.606 nan 8.230 nan 0.000 0.463 465 L N 4.324 125.373 121.223 -0.290 0.000 2.329 465 L HA 0.514 4.860 4.340 0.010 0.000 0.279 465 L C -0.533 176.256 176.870 -0.135 0.000 1.014 465 L CA -0.328 54.371 54.840 -0.236 0.000 0.814 465 L CB 1.255 43.168 42.059 -0.244 0.000 1.257 465 L HN 0.561 nan 8.230 nan 0.000 0.424 466 N N 3.580 122.218 118.700 -0.104 0.000 2.469 466 N HA 0.440 5.186 4.740 0.010 0.000 0.253 466 N C -0.839 174.621 175.510 -0.083 0.000 0.970 466 N CA -0.515 52.487 53.050 -0.079 0.000 0.940 466 N CB 1.601 40.065 38.487 -0.038 0.000 1.128 466 N HN 0.393 nan 8.380 nan 0.000 0.503 467 R N 1.965 122.349 120.500 -0.192 0.000 2.686 467 R HA 0.444 4.790 4.340 0.010 0.000 0.286 467 R C -1.220 174.888 176.300 -0.320 0.000 0.969 467 R CA -0.608 55.388 56.100 -0.174 0.000 0.898 467 R CB 1.749 32.060 30.300 0.018 0.000 1.183 467 R HN 0.492 nan 8.270 nan 0.000 0.456 468 Y N 1.573 121.961 120.300 0.147 0.000 2.317 468 Y HA 0.271 4.826 4.550 0.009 0.000 0.325 468 Y C 0.028 176.085 175.900 0.261 0.000 1.066 468 Y CA -0.495 57.854 58.100 0.416 0.000 1.203 468 Y CB 1.206 39.908 38.460 0.403 0.000 1.127 468 Y HN 0.610 nan 8.280 nan 0.000 0.451 469 Y N -0.294 120.553 120.300 0.911 0.000 2.462 469 Y HA 0.250 4.806 4.550 0.010 0.000 0.253 469 Y C 1.899 178.147 175.900 0.580 0.000 1.095 469 Y CA 0.354 58.824 58.100 0.618 0.000 1.283 469 Y CB 1.141 39.813 38.460 0.355 0.000 1.138 469 Y HN 0.797 nan 8.280 nan 0.000 0.522 470 G N -1.364 108.023 108.800 0.978 0.000 2.848 470 G HA2 -0.106 3.860 3.960 0.010 0.000 0.213 470 G HA3 -0.106 3.860 3.960 0.010 0.000 0.213 470 G C 1.178 176.442 174.900 0.607 0.000 1.101 470 G CA -0.174 45.404 45.100 0.798 0.000 0.778 470 G HN 0.411 nan 8.290 nan 0.000 0.536 471 W N 0.064 121.542 121.300 0.297 0.000 2.481 471 W HA 0.142 4.805 4.660 0.006 0.000 0.293 471 W C 1.401 177.822 176.519 -0.163 0.000 1.201 471 W CA 0.712 57.992 57.345 -0.108 0.000 1.328 471 W CB 0.338 29.517 29.460 -0.468 0.000 1.112 471 W HN 0.309 nan 8.180 nan 0.000 0.546 472 Y N -0.306 120.105 120.300 0.185 0.000 2.500 472 Y HA 0.029 4.586 4.550 0.011 0.000 0.284 472 Y C 0.720 176.670 175.900 0.083 0.000 1.118 472 Y CA 0.397 58.515 58.100 0.030 0.000 1.241 472 Y CB 0.223 38.758 38.460 0.125 0.000 1.171 472 Y HN -0.435 nan 8.280 nan 0.000 0.540 473 V N -1.506 118.616 119.914 0.346 0.000 2.914 473 V HA 0.407 4.533 4.120 0.010 0.000 0.314 473 V C -0.481 175.802 176.094 0.314 0.000 1.084 473 V CA -1.455 61.023 62.300 0.295 0.000 0.963 473 V CB 1.619 33.649 31.823 0.344 0.000 1.025 473 V HN 0.219 nan 8.190 nan 0.000 0.432 474 Q N 0.386 120.329 119.800 0.237 0.000 2.487 474 Q HA -0.149 4.197 4.340 0.010 0.000 0.279 474 Q C 0.382 176.516 176.000 0.222 0.000 1.228 474 Q CA 0.988 56.927 55.803 0.226 0.000 0.873 474 Q CB -2.098 26.810 28.738 0.283 0.000 1.260 474 Q HN 0.977 nan 8.270 nan 0.000 0.471 475 S N 0.059 115.841 115.700 0.136 0.000 2.629 475 S HA 0.321 4.797 4.470 0.010 0.000 0.302 475 S C 1.542 176.199 174.600 0.095 0.000 1.244 475 S CA 0.627 58.858 58.200 0.050 0.000 1.098 475 S CB 0.683 63.817 63.200 -0.110 0.000 0.858 475 S HN 1.029 nan 8.310 nan 0.000 0.502 476 G N 2.699 111.617 108.800 0.198 0.000 2.176 476 G HA2 -0.218 3.748 3.960 0.010 0.000 0.253 476 G HA3 -0.218 3.748 3.960 0.010 0.000 0.253 476 G C -0.214 174.899 174.900 0.355 0.000 0.979 476 G CA 0.079 45.314 45.100 0.226 0.000 0.641 476 G HN 0.691 nan 8.290 nan 0.000 0.530 477 D N 0.931 121.530 120.400 0.333 0.000 2.485 477 D HA 0.483 5.129 4.640 0.010 0.000 0.256 477 D C 1.809 178.265 176.300 0.259 0.000 1.141 477 D CA -0.780 53.373 54.000 0.255 0.000 0.942 477 D CB 0.181 41.091 40.800 0.183 0.000 1.003 477 D HN -0.060 nan 8.370 nan 0.000 0.507 478 L N 1.980 123.359 121.223 0.260 0.000 2.081 478 L HA -0.122 4.224 4.340 0.010 0.000 0.212 478 L C 2.098 179.016 176.870 0.080 0.000 1.080 478 L CA 1.451 56.389 54.840 0.162 0.000 0.754 478 L CB -0.893 41.226 42.059 0.100 0.000 0.893 478 L HN 0.498 nan 8.230 nan 0.000 0.433 479 E N -0.769 119.480 120.200 0.083 0.000 2.031 479 E HA -0.232 4.124 4.350 0.010 0.000 0.193 479 E C 2.117 178.733 176.600 0.026 0.000 0.994 479 E CA 2.019 58.445 56.400 0.043 0.000 0.800 479 E CB 0.105 29.837 29.700 0.053 0.000 0.752 479 E HN 0.598 nan 8.360 nan 0.000 0.447 480 T N -1.796 112.789 114.554 0.051 0.000 3.035 480 T HA 0.159 4.515 4.350 0.010 0.000 0.259 480 T C 1.929 176.641 174.700 0.020 0.000 1.078 480 T CA 0.775 62.894 62.100 0.032 0.000 1.132 480 T CB 0.019 68.917 68.868 0.049 0.000 0.900 480 T HN 0.160 nan 8.240 nan 0.000 0.480 481 A N 1.697 124.564 122.820 0.078 0.000 1.948 481 A HA -0.147 4.179 4.320 0.010 0.000 0.220 481 A C 2.284 179.827 177.584 -0.068 0.000 1.177 481 A CA 2.069 54.166 52.037 0.100 0.000 0.636 481 A CB -0.971 18.188 19.000 0.265 0.000 0.815 481 A HN 0.752 nan 8.150 nan 0.000 0.449 482 E N -0.165 119.971 120.200 -0.107 0.000 2.110 482 E HA -0.204 4.152 4.350 0.010 0.000 0.193 482 E C 1.907 178.391 176.600 -0.193 0.000 0.988 482 E CA 1.403 57.684 56.400 -0.199 0.000 0.804 482 E CB -0.063 29.544 29.700 -0.155 0.000 0.745 482 E HN 0.681 nan 8.360 nan 0.000 0.458 483 K N 0.023 120.340 120.400 -0.138 0.000 1.973 483 K HA -0.105 4.221 4.320 0.010 0.000 0.210 483 K C 2.190 178.681 176.600 -0.181 0.000 1.045 483 K CA 1.494 57.704 56.287 -0.127 0.000 0.937 483 K CB -0.326 32.126 32.500 -0.080 0.000 0.721 483 K HN -0.009 nan 8.250 nan 0.000 0.438 484 V N 2.222 122.003 119.914 -0.221 0.000 2.277 484 V HA -0.299 3.827 4.120 0.010 0.000 0.253 484 V C 2.320 178.097 176.094 -0.528 0.000 1.067 484 V CA 1.964 64.046 62.300 -0.362 0.000 1.047 484 V CB -0.672 30.865 31.823 -0.478 0.000 0.649 484 V HN 0.289 nan 8.190 nan 0.000 0.447 485 L N -0.088 120.800 121.223 -0.558 0.000 2.005 485 L HA -0.136 4.210 4.340 0.010 0.000 0.207 485 L C 2.459 179.208 176.870 -0.203 0.000 1.072 485 L CA 2.286 56.878 54.840 -0.413 0.000 0.744 485 L CB -0.727 41.106 42.059 -0.375 0.000 0.895 485 L HN 0.371 nan 8.230 nan 0.000 0.433 486 E N -0.399 119.680 120.200 -0.201 0.000 2.031 486 E HA -0.296 4.060 4.350 0.010 0.000 0.193 486 E C 2.259 178.815 176.600 -0.073 0.000 0.994 486 E CA 1.369 57.698 56.400 -0.119 0.000 0.800 486 E CB -0.157 29.471 29.700 -0.119 0.000 0.752 486 E HN 0.421 nan 8.360 nan 0.000 0.447 487 K N 0.577 120.920 120.400 -0.094 0.000 2.089 487 K HA -0.272 4.054 4.320 0.010 0.000 0.210 487 K C 1.974 178.550 176.600 -0.041 0.000 1.048 487 K CA 2.035 58.285 56.287 -0.062 0.000 0.926 487 K CB -0.095 32.362 32.500 -0.073 0.000 0.714 487 K HN 0.032 nan 8.250 nan 0.000 0.448 488 E N 0.124 120.293 120.200 -0.052 0.000 2.385 488 E HA -0.023 4.333 4.350 0.010 0.000 0.194 488 E C 1.778 178.462 176.600 0.139 0.000 1.013 488 E CA 0.305 56.703 56.400 -0.002 0.000 0.866 488 E CB 0.103 29.821 29.700 0.031 0.000 0.832 488 E HN 0.327 nan 8.360 nan 0.000 0.500 489 L N -0.047 121.248 121.223 0.121 0.000 2.168 489 L HA 0.046 4.392 4.340 0.010 0.000 0.203 489 L C 2.227 179.175 176.870 0.129 0.000 1.078 489 L CA 0.477 55.423 54.840 0.176 0.000 0.780 489 L CB -0.228 41.898 42.059 0.112 0.000 0.939 489 L HN 0.230 nan 8.230 nan 0.000 0.451 490 L N -0.146 121.110 121.223 0.056 0.000 2.046 490 L HA -0.197 4.149 4.340 0.010 0.000 0.208 490 L C 2.827 179.704 176.870 0.013 0.000 1.077 490 L CA 1.259 56.116 54.840 0.028 0.000 0.747 490 L CB -0.768 41.295 42.059 0.008 0.000 0.896 490 L HN 0.236 nan 8.230 nan 0.000 0.432 491 A N -0.912 121.902 122.820 -0.011 0.000 2.019 491 A HA -0.219 4.107 4.320 0.010 0.000 0.219 491 A C 1.939 179.442 177.584 -0.135 0.000 1.164 491 A CA 1.272 53.260 52.037 -0.082 0.000 0.644 491 A CB -0.821 18.101 19.000 -0.129 0.000 0.805 491 A HN 0.539 nan 8.150 nan 0.000 0.449 492 W N -0.482 120.770 121.300 -0.079 0.000 2.453 492 W HA -0.069 4.597 4.660 0.010 0.000 0.289 492 W C 2.610 179.058 176.519 -0.119 0.000 1.215 492 W CA 1.149 58.443 57.345 -0.085 0.000 1.297 492 W CB -0.036 29.386 29.460 -0.064 0.000 1.113 492 W HN 0.459 nan 8.180 nan 0.000 0.551 493 Q N 1.098 120.956 119.800 0.097 0.000 2.084 493 Q HA -0.259 4.087 4.340 0.010 0.000 0.202 493 Q C 1.875 177.631 176.000 -0.407 0.000 0.978 493 Q CA 2.377 58.138 55.803 -0.070 0.000 0.844 493 Q CB -0.142 28.576 28.738 -0.034 0.000 0.898 493 Q HN 0.463 nan 8.270 nan 0.000 0.426 494 E N 0.391 120.391 120.200 -0.333 0.000 2.046 494 E HA -0.178 4.178 4.350 0.010 0.000 0.190 494 E C 2.017 178.465 176.600 -0.252 0.000 0.982 494 E CA 0.885 57.019 56.400 -0.444 0.000 0.800 494 E CB -0.336 29.316 29.700 -0.081 0.000 0.756 494 E HN 0.211 nan 8.360 nan 0.000 0.449 495 K N 1.011 121.356 120.400 -0.092 0.000 2.034 495 K HA -0.164 4.162 4.320 0.010 0.000 0.214 495 K C 1.861 178.514 176.600 0.088 0.000 1.051 495 K CA 1.642 57.932 56.287 0.005 0.000 0.931 495 K CB 0.012 32.483 32.500 -0.049 0.000 0.715 495 K HN 0.193 nan 8.250 nan 0.000 0.446 496 L N -1.667 119.609 121.223 0.089 0.000 2.749 496 L HA 0.105 4.451 4.340 0.010 0.000 0.242 496 L C -0.034 176.946 176.870 0.184 0.000 1.103 496 L CA -0.139 54.799 54.840 0.164 0.000 0.906 496 L CB 0.310 42.501 42.059 0.221 0.000 1.228 496 L HN 0.352 nan 8.230 nan 0.000 0.517 497 H N 0.242 119.375 119.070 0.106 0.000 2.822 497 H HA -0.212 4.351 4.556 0.010 0.000 0.295 497 H C 0.390 175.761 175.328 0.071 0.000 1.151 497 H CA 0.666 56.762 56.048 0.080 0.000 1.151 497 H CB -1.306 28.493 29.762 0.061 0.000 1.343 497 H HN 0.524 nan 8.280 nan 0.000 0.382 498 Q N 0.731 120.607 119.800 0.127 0.000 2.212 498 Q HA 0.300 4.646 4.340 0.010 0.000 0.238 498 Q C -2.021 174.018 176.000 0.066 0.000 0.955 498 Q CA -1.738 54.121 55.803 0.093 0.000 0.906 498 Q CB 1.226 30.006 28.738 0.069 0.000 1.215 498 Q HN 0.121 nan 8.270 nan 0.000 0.478 499 P HA 0.134 nan 4.420 nan 0.000 0.276 499 P C -0.877 176.417 177.300 -0.011 0.000 1.230 499 P CA 0.424 63.561 63.100 0.062 0.000 0.776 499 P CB 0.610 32.391 31.700 0.135 0.000 0.888 500 I N 3.890 124.426 120.570 -0.057 0.000 2.404 500 I HA 0.443 4.619 4.170 0.010 0.000 0.293 500 I C 0.361 176.342 176.117 -0.227 0.000 0.992 500 I CA -0.908 60.302 61.300 -0.150 0.000 1.149 500 I CB 1.524 39.446 38.000 -0.130 0.000 1.315 500 I HN 0.134 nan 8.210 nan 0.000 0.446 501 I N 6.375 126.762 120.570 -0.306 0.000 2.465 501 I HA 0.338 4.514 4.170 0.010 0.000 0.291 501 I C -0.592 175.316 176.117 -0.349 0.000 1.014 501 I CA -0.723 60.337 61.300 -0.400 0.000 1.093 501 I CB 2.319 39.994 38.000 -0.541 0.000 1.267 501 I HN 0.373 nan 8.210 nan 0.000 0.431 502 I N 5.122 125.478 120.570 -0.357 0.000 2.294 502 I HA 0.060 4.236 4.170 0.010 0.000 0.295 502 I C 1.495 177.554 176.117 -0.096 0.000 1.098 502 I CA 0.129 61.295 61.300 -0.222 0.000 1.277 502 I CB 0.781 38.644 38.000 -0.228 0.000 1.434 502 I HN 0.636 nan 8.210 nan 0.000 0.498 503 T N 1.236 115.730 114.554 -0.100 0.000 3.148 503 T HA 0.186 4.543 4.350 0.010 0.000 0.253 503 T C 0.504 175.262 174.700 0.097 0.000 1.134 503 T CA 0.273 62.350 62.100 -0.037 0.000 1.051 503 T CB -0.271 68.529 68.868 -0.112 0.000 0.959 503 T HN 0.567 nan 8.240 nan 0.000 0.525 504 E N 0.562 120.830 120.200 0.115 0.000 2.313 504 E HA 0.384 4.740 4.350 0.010 0.000 0.280 504 E C -1.873 174.825 176.600 0.165 0.000 0.898 504 E CA -0.956 55.552 56.400 0.179 0.000 0.803 504 E CB 1.695 31.356 29.700 -0.064 0.000 1.286 504 E HN 0.653 nan 8.360 nan 0.000 0.401 505 Y N 0.215 120.580 120.300 0.109 0.000 2.332 505 Y HA 0.810 5.368 4.550 0.013 0.000 0.325 505 Y C -0.272 175.766 175.900 0.230 0.000 1.054 505 Y CA -0.881 57.247 58.100 0.046 0.000 1.119 505 Y CB 1.796 40.321 38.460 0.107 0.000 1.168 505 Y HN 0.542 nan 8.280 nan 0.000 0.439 506 G N 1.536 110.355 108.800 0.032 0.000 2.489 506 G HA2 0.517 4.483 3.960 0.010 0.000 0.291 506 G HA3 0.517 4.483 3.960 0.010 0.000 0.291 506 G C -1.944 172.480 174.900 -0.793 0.000 1.487 506 G CA -0.409 44.511 45.100 -0.300 0.000 0.795 506 G HN 1.312 nan 8.290 nan 0.000 0.513 507 V N -1.652 117.644 119.914 -1.031 0.000 2.709 507 V HA 0.702 4.828 4.120 0.010 0.000 0.308 507 V C -0.616 174.668 176.094 -1.351 0.000 1.062 507 V CA -1.308 60.021 62.300 -1.618 0.000 0.901 507 V CB 1.773 32.696 31.823 -1.499 0.000 1.003 507 V HN 0.625 nan 8.190 nan 0.000 0.425 508 D N 2.390 121.685 120.400 -1.842 0.000 2.458 508 D HA 0.476 5.122 4.640 0.010 0.000 0.243 508 D C 0.022 175.845 176.300 -0.794 0.000 1.146 508 D CA 1.142 54.487 54.000 -1.091 0.000 0.877 508 D CB 0.808 40.926 40.800 -1.136 0.000 1.176 508 D HN 0.856 nan 8.370 nan 0.000 0.461 509 T N 2.510 116.865 114.554 -0.331 0.000 2.991 509 T HA 0.287 4.643 4.350 0.010 0.000 0.303 509 T C -0.376 174.330 174.700 0.010 0.000 1.015 509 T CA -0.670 61.356 62.100 -0.124 0.000 1.007 509 T CB 0.762 69.527 68.868 -0.171 0.000 1.034 509 T HN 0.164 nan 8.240 nan 0.000 0.446 510 L N 2.983 124.276 121.223 0.117 0.000 2.281 510 L HA 0.562 4.908 4.340 0.010 0.000 0.285 510 L C 0.956 177.815 176.870 -0.017 0.000 1.074 510 L CA -0.803 54.081 54.840 0.073 0.000 0.817 510 L CB 0.809 42.929 42.059 0.101 0.000 1.168 510 L HN 0.800 nan 8.230 nan 0.000 0.434 511 A N 2.930 125.726 122.820 -0.040 0.000 2.540 511 A HA 0.409 4.735 4.320 0.010 0.000 0.239 511 A C 1.243 178.780 177.584 -0.079 0.000 1.061 511 A CA 0.744 52.741 52.037 -0.067 0.000 0.758 511 A CB 0.069 19.043 19.000 -0.044 0.000 0.991 511 A HN 1.152 nan 8.150 nan 0.000 0.502 512 G N 0.833 109.540 108.800 -0.156 0.000 2.199 512 G HA2 -0.194 3.772 3.960 0.010 0.000 0.254 512 G HA3 -0.194 3.772 3.960 0.010 0.000 0.254 512 G C 0.235 175.011 174.900 -0.206 0.000 0.982 512 G CA 0.259 45.272 45.100 -0.144 0.000 0.632 512 G HN 1.052 nan 8.290 nan 0.000 0.529 513 L N 2.356 123.453 121.223 -0.211 0.000 2.278 513 L HA 0.491 4.837 4.340 0.010 0.000 0.287 513 L C -0.210 176.543 176.870 -0.195 0.000 1.072 513 L CA -0.595 54.182 54.840 -0.106 0.000 0.819 513 L CB 0.388 42.450 42.059 0.006 0.000 1.176 513 L HN 0.196 nan 8.230 nan 0.000 0.435 514 H N 2.890 122.006 119.070 0.076 0.000 2.538 514 H HA 0.493 5.054 4.556 0.008 0.000 0.353 514 H C -0.877 174.502 175.328 0.084 0.000 1.109 514 H CA -0.346 55.745 56.048 0.072 0.000 1.192 514 H CB 2.368 32.159 29.762 0.048 0.000 1.555 514 H HN 0.538 nan 8.280 nan 0.000 0.518 518 T N 2.172 116.870 114.554 0.241 0.000 3.639 518 T HA -0.193 4.163 4.350 0.010 0.000 0.386 518 T C -0.325 174.616 174.700 0.403 0.000 0.764 518 T CA 1.387 63.653 62.100 0.277 0.000 1.954 518 T CB -1.401 67.594 68.868 0.212 0.000 1.755 518 T HN 0.575 nan 8.240 nan 0.000 0.715 522 S N 0.669 116.500 115.700 0.219 0.000 2.617 522 S HA 0.296 4.772 4.470 0.010 0.000 0.269 522 S C 0.927 175.592 174.600 0.108 0.000 1.292 522 S CA -0.105 58.187 58.200 0.153 0.000 1.010 522 S CB 2.000 65.312 63.200 0.187 0.000 0.944 522 S HN 0.220 nan 8.310 nan 0.000 0.536 523 E N 1.063 121.275 120.200 0.019 0.000 2.085 523 E HA -0.193 4.163 4.350 0.010 0.000 0.194 523 E C 1.707 178.354 176.600 0.079 0.000 0.994 523 E CA 1.702 58.105 56.400 0.005 0.000 0.801 523 E CB -0.168 29.491 29.700 -0.068 0.000 0.743 523 E HN 0.783 nan 8.360 nan 0.000 0.453 524 E N -0.008 120.273 120.200 0.135 0.000 2.118 524 E HA -0.203 4.153 4.350 0.010 0.000 0.195 524 E C 1.652 178.337 176.600 0.141 0.000 0.992 524 E CA 0.905 57.389 56.400 0.140 0.000 0.804 524 E CB -0.312 29.484 29.700 0.159 0.000 0.741 524 E HN 0.339 nan 8.360 nan 0.000 0.458 525 Y N 1.247 121.593 120.300 0.076 0.000 2.163 525 Y HA -0.259 4.295 4.550 0.007 0.000 0.288 525 Y C 2.476 178.418 175.900 0.070 0.000 1.136 525 Y CA 2.116 60.271 58.100 0.092 0.000 1.147 525 Y CB -0.216 38.300 38.460 0.093 0.000 0.987 525 Y HN 0.049 nan 8.280 nan 0.000 0.509 526 Q N -0.652 119.192 119.800 0.074 0.000 2.112 526 Q HA -0.269 4.077 4.340 0.010 0.000 0.206 526 Q C 2.280 178.256 176.000 -0.039 0.000 0.987 526 Q CA 2.537 58.307 55.803 -0.054 0.000 0.858 526 Q CB -0.539 28.143 28.738 -0.093 0.000 0.905 526 Q HN 0.616 nan 8.270 nan 0.000 0.420 527 C N -0.240 119.050 119.300 -0.018 0.000 2.446 527 C HA -0.035 4.431 4.460 0.010 0.000 0.277 527 C C 2.825 177.801 174.990 -0.024 0.000 1.275 527 C CA 0.725 59.738 59.018 -0.009 0.000 1.727 527 C CB -1.297 26.455 27.740 0.021 0.000 2.010 527 C HN 0.722 nan 8.230 nan 0.000 0.486 528 A N -1.135 121.649 122.820 -0.059 0.000 1.897 528 A HA -0.211 4.115 4.320 0.010 0.000 0.215 528 A C 1.960 179.485 177.584 -0.099 0.000 1.181 528 A CA 1.357 53.344 52.037 -0.083 0.000 0.620 528 A CB -0.953 17.989 19.000 -0.097 0.000 0.821 528 A HN 0.763 nan 8.150 nan 0.000 0.443 529 W N 0.571 121.632 121.300 -0.400 0.000 2.388 529 W HA -0.103 4.566 4.660 0.015 0.000 0.294 529 W C 1.744 178.138 176.519 -0.208 0.000 1.212 529 W CA 1.767 58.920 57.345 -0.320 0.000 1.271 529 W CB -0.118 29.078 29.460 -0.440 0.000 1.126 529 W HN 0.255 nan 8.180 nan 0.000 0.535 530 L N -0.082 121.177 121.223 0.061 0.000 2.093 530 L HA -0.116 4.230 4.340 0.010 0.000 0.208 530 L C 1.145 177.789 176.870 -0.377 0.000 1.085 530 L CA 0.712 55.454 54.840 -0.163 0.000 0.755 530 L CB -1.147 40.850 42.059 -0.103 0.000 0.904 530 L HN -0.213 nan 8.230 nan 0.000 0.435 534 H N 0.169 118.934 119.070 -0.510 0.000 2.326 534 H HA -0.119 4.443 4.556 0.010 0.000 0.301 534 H C 1.999 177.137 175.328 -0.318 0.000 1.081 534 H CA 1.419 57.275 56.048 -0.320 0.000 1.334 534 H CB 0.052 29.797 29.762 -0.027 0.000 1.385 534 H HN 0.068 nan 8.280 nan 0.000 0.504 535 R N 0.534 120.951 120.500 -0.138 0.000 2.154 535 R HA -0.150 4.196 4.340 0.010 0.000 0.248 535 R C 1.962 178.146 176.300 -0.193 0.000 1.155 535 R CA 1.318 57.337 56.100 -0.135 0.000 0.979 535 R CB -0.130 30.089 30.300 -0.134 0.000 0.869 535 R HN 0.159 nan 8.270 nan 0.000 0.452 536 V N -0.557 119.134 119.914 -0.372 0.000 2.725 536 V HA -0.074 4.052 4.120 0.010 0.000 0.247 536 V C 1.243 177.202 176.094 -0.225 0.000 1.058 536 V CA 1.047 63.135 62.300 -0.355 0.000 1.080 536 V CB -0.330 31.195 31.823 -0.495 0.000 0.713 536 V HN 0.183 nan 8.190 nan 0.000 0.465 537 F N 0.213 120.132 119.950 -0.052 0.000 2.661 537 F HA 0.054 4.587 4.527 0.009 0.000 0.298 537 F C 1.814 177.618 175.800 0.006 0.000 1.137 537 F CA 0.241 58.237 58.000 -0.007 0.000 1.454 537 F CB -0.666 38.364 39.000 0.051 0.000 1.103 537 F HN 0.208 nan 8.300 nan 0.000 0.577 538 D N -0.102 120.358 120.400 0.099 0.000 2.348 538 D HA 0.033 4.679 4.640 0.010 0.000 0.211 538 D C 1.448 177.761 176.300 0.020 0.000 0.998 538 D CA 0.479 54.504 54.000 0.042 0.000 0.873 538 D CB -0.037 40.761 40.800 -0.003 0.000 0.925 538 D HN 0.268 nan 8.370 nan 0.000 0.524 539 R N 0.276 120.783 120.500 0.012 0.000 2.633 539 R HA 0.283 4.629 4.340 0.010 0.000 0.348 539 R C -0.696 175.619 176.300 0.024 0.000 1.100 539 R CA -0.058 56.043 56.100 0.002 0.000 1.068 539 R CB 1.439 31.721 30.300 -0.030 0.000 1.351 539 R HN -0.129 nan 8.270 nan 0.000 0.575 540 V N 0.517 120.468 119.914 0.062 0.000 2.777 540 V HA 0.038 4.164 4.120 0.010 0.000 0.306 540 V C 0.940 177.089 176.094 0.091 0.000 1.112 540 V CA -0.461 61.883 62.300 0.074 0.000 0.917 540 V CB 2.148 34.026 31.823 0.092 0.000 1.018 540 V HN 0.268 nan 8.190 nan 0.000 0.426 541 S N 3.380 119.126 115.700 0.076 0.000 2.414 541 S HA -0.010 4.466 4.470 0.010 0.000 0.227 541 S C 1.756 176.412 174.600 0.092 0.000 1.022 541 S CA 0.955 59.204 58.200 0.082 0.000 0.958 541 S CB -0.019 63.224 63.200 0.071 0.000 0.797 541 S HN 1.087 nan 8.310 nan 0.000 0.493 542 A N 1.284 124.152 122.820 0.079 0.000 2.066 542 A HA 0.347 4.673 4.320 0.010 0.000 0.218 542 A C 0.995 178.607 177.584 0.048 0.000 1.157 542 A CA 0.367 52.444 52.037 0.067 0.000 0.670 542 A CB -0.604 18.427 19.000 0.051 0.000 0.804 542 A HN 0.406 nan 8.150 nan 0.000 0.453 543 V N 0.567 120.520 119.914 0.065 0.000 2.421 543 V HA 0.118 4.245 4.120 0.010 0.000 0.271 543 V C 1.078 177.203 176.094 0.052 0.000 1.031 543 V CA 0.566 62.878 62.300 0.019 0.000 1.032 543 V CB 1.042 32.913 31.823 0.079 0.000 1.009 543 V HN 0.179 nan 8.190 nan 0.000 0.477 544 V N 4.272 124.091 119.914 -0.157 0.000 3.398 544 V HA 0.570 4.696 4.120 0.010 0.000 0.298 544 V C 0.753 176.301 176.094 -0.910 0.000 1.496 544 V CA 0.828 62.939 62.300 -0.314 0.000 1.044 544 V CB 0.548 32.358 31.823 -0.023 0.000 0.880 544 V HN 0.856 nan 8.190 nan 0.000 0.443 545 G N 0.924 109.254 108.800 -0.783 0.000 2.682 545 G HA2 0.663 4.629 3.960 0.010 0.000 0.300 545 G HA3 0.663 4.629 3.960 0.010 0.000 0.300 545 G C -1.298 173.243 174.900 -0.597 0.000 1.391 545 G CA -0.414 44.272 45.100 -0.689 0.000 0.990 545 G HN 0.351 nan 8.290 nan 0.000 0.501 546 E N 1.110 121.088 120.200 -0.371 0.000 2.265 546 E HA 0.477 4.833 4.350 0.010 0.000 0.262 546 E C -1.325 175.370 176.600 0.159 0.000 0.889 546 E CA -0.821 55.495 56.400 -0.139 0.000 0.789 546 E CB 1.917 31.604 29.700 -0.022 0.000 1.221 546 E HN 0.414 nan 8.360 nan 0.000 0.414 547 Q N 2.294 122.260 119.800 0.276 0.000 2.304 547 Q HA 0.375 4.721 4.340 0.010 0.000 0.270 547 Q C -0.558 175.685 176.000 0.405 0.000 1.035 547 Q CA -1.057 54.910 55.803 0.273 0.000 0.781 547 Q CB 2.926 31.736 28.738 0.120 0.000 1.261 547 Q HN 0.448 nan 8.270 nan 0.000 0.444 548 V N 2.143 122.205 119.914 0.247 0.000 2.924 548 V HA 0.089 4.215 4.120 0.010 0.000 0.305 548 V C 0.421 176.702 176.094 0.311 0.000 1.073 548 V CA -0.277 62.009 62.300 -0.023 0.000 1.098 548 V CB 0.550 32.353 31.823 -0.033 0.000 1.000 548 V HN 0.728 nan 8.190 nan 0.000 0.484 549 W N 2.524 123.826 121.300 0.003 0.000 1.902 549 W HA 0.102 4.771 4.660 0.014 0.000 0.360 549 W C 0.677 177.317 176.519 0.202 0.000 1.414 549 W CA -0.603 56.835 57.345 0.156 0.000 1.457 549 W CB 0.304 29.910 29.460 0.244 0.000 1.279 549 W HN 0.582 nan 8.180 nan 0.000 0.665 550 N N 2.081 120.532 118.700 -0.415 0.000 2.223 550 N HA -0.204 4.542 4.740 0.010 0.000 0.271 550 N C 0.777 176.226 175.510 -0.102 0.000 1.315 550 N CA 0.412 53.180 53.050 -0.470 0.000 0.835 550 N CB 0.026 38.146 38.487 -0.611 0.000 1.066 550 N HN 0.380 nan 8.380 nan 0.000 0.486 551 F N 3.717 123.494 119.950 -0.288 0.000 2.063 551 F HA -0.158 4.380 4.527 0.018 0.000 0.298 551 F C 0.851 176.533 175.800 -0.196 0.000 1.109 551 F CA 1.712 59.355 58.000 -0.595 0.000 1.212 551 F CB -0.064 38.432 39.000 -0.839 0.000 0.973 551 F HN 0.469 nan 8.300 nan 0.000 0.480 552 A N -0.597 122.082 122.820 -0.235 0.000 2.556 552 A HA 0.428 4.754 4.320 0.010 0.000 0.294 552 A C -1.313 176.259 177.584 -0.020 0.000 1.091 552 A CA -0.788 51.121 52.037 -0.213 0.000 0.704 552 A CB 0.439 19.277 19.000 -0.270 0.000 1.300 552 A HN 0.088 nan 8.150 nan 0.000 0.406 553 D N 1.568 121.937 120.400 -0.052 0.000 2.487 553 D HA 0.403 5.049 4.640 0.010 0.000 0.243 553 D C -0.155 176.191 176.300 0.078 0.000 1.154 553 D CA 1.100 55.066 54.000 -0.057 0.000 0.876 553 D CB 0.085 40.832 40.800 -0.089 0.000 1.161 553 D HN 0.413 nan 8.370 nan 0.000 0.478 554 F N 0.028 119.979 119.950 0.001 0.000 2.572 554 F HA 0.756 5.293 4.527 0.016 0.000 0.342 554 F C -0.134 175.720 175.800 0.091 0.000 1.064 554 F CA -1.543 56.484 58.000 0.044 0.000 1.008 554 F CB 0.677 39.707 39.000 0.049 0.000 1.303 554 F HN 0.253 nan 8.300 nan 0.000 0.492 555 A N 1.063 124.095 122.820 0.354 0.000 2.340 555 A HA 0.621 4.947 4.320 0.010 0.000 0.268 555 A C 0.023 177.829 177.584 0.371 0.000 1.100 555 A CA 0.298 52.478 52.037 0.239 0.000 0.803 555 A CB -0.057 19.058 19.000 0.191 0.000 1.043 555 A HN 1.093 nan 8.150 nan 0.000 0.488 556 T N -0.874 113.822 114.554 0.237 0.000 2.907 556 T HA 0.609 4.965 4.350 0.010 0.000 0.290 556 T C 0.330 175.221 174.700 0.318 0.000 1.066 556 T CA -0.088 62.204 62.100 0.320 0.000 1.012 556 T CB 1.038 70.043 68.868 0.228 0.000 1.184 556 T HN 0.955 nan 8.240 nan 0.000 0.522 557 S N 0.400 116.277 115.700 0.295 0.000 2.553 557 S HA 0.006 4.482 4.470 0.010 0.000 0.293 557 S C 0.284 174.947 174.600 0.104 0.000 1.296 557 S CA -0.057 58.244 58.200 0.167 0.000 1.046 557 S CB -0.357 62.780 63.200 -0.105 0.000 0.810 557 S HN 0.676 nan 8.310 nan 0.000 0.505 558 Q N 1.460 121.308 119.800 0.080 0.000 2.313 558 Q HA 0.511 4.857 4.340 0.010 0.000 0.266 558 Q C 0.334 176.344 176.000 0.016 0.000 0.989 558 Q CA 0.118 55.949 55.803 0.045 0.000 0.890 558 Q CB 1.079 29.842 28.738 0.040 0.000 1.200 558 Q HN 0.815 nan 8.270 nan 0.000 0.396 559 G N 0.932 109.747 108.800 0.025 0.000 2.559 559 G HA2 0.285 4.251 3.960 0.010 0.000 0.291 559 G HA3 0.285 4.251 3.960 0.010 0.000 0.291 559 G C 0.020 174.941 174.900 0.035 0.000 1.424 559 G CA -0.803 44.308 45.100 0.019 0.000 0.786 559 G HN 0.630 nan 8.290 nan 0.000 0.485 560 I N -0.085 120.506 120.570 0.035 0.000 2.614 560 I HA -0.003 4.173 4.170 0.010 0.000 0.258 560 I C 1.784 177.943 176.117 0.070 0.000 1.189 560 I CA 0.970 62.300 61.300 0.049 0.000 1.462 560 I CB -0.087 37.951 38.000 0.064 0.000 1.092 560 I HN 0.211 nan 8.210 nan 0.000 0.442 561 L N 0.507 121.783 121.223 0.089 0.000 2.607 561 L HA 0.191 4.537 4.340 0.010 0.000 0.228 561 L C 0.393 177.408 176.870 0.241 0.000 1.123 561 L CA 0.066 55.011 54.840 0.175 0.000 0.890 561 L CB -0.061 42.093 42.059 0.158 0.000 1.103 561 L HN 0.083 nan 8.230 nan 0.000 0.468 562 R N 0.944 121.540 120.500 0.160 0.000 2.388 562 R HA 0.360 4.706 4.340 0.010 0.000 0.314 562 R C -0.844 175.517 176.300 0.101 0.000 0.959 562 R CA -0.427 55.764 56.100 0.152 0.000 0.851 562 R CB 2.048 32.410 30.300 0.104 0.000 1.168 562 R HN -0.213 nan 8.270 nan 0.000 0.472 563 V N 2.390 122.379 119.914 0.125 0.000 2.276 563 V HA 0.176 4.302 4.120 0.010 0.000 0.249 563 V C 1.380 177.489 176.094 0.024 0.000 1.160 563 V CA 0.347 62.670 62.300 0.039 0.000 1.042 563 V CB 0.350 32.165 31.823 -0.013 0.000 1.224 563 V HN 1.081 nan 8.190 nan 0.000 0.496 564 G N 3.232 112.036 108.800 0.007 0.000 2.203 564 G HA2 0.083 4.049 3.960 0.010 0.000 0.263 564 G HA3 0.083 4.049 3.960 0.010 0.000 0.263 564 G C 0.693 175.585 174.900 -0.014 0.000 1.012 564 G CA 0.265 45.360 45.100 -0.008 0.000 0.749 564 G HN 1.929 nan 8.290 nan 0.000 0.512 565 G N -1.274 107.522 108.800 -0.008 0.000 2.334 565 G HA2 0.291 4.257 3.960 0.010 0.000 0.315 565 G HA3 0.291 4.257 3.960 0.010 0.000 0.315 565 G C -0.625 174.204 174.900 -0.119 0.000 1.284 565 G CA 0.079 45.145 45.100 -0.056 0.000 0.985 565 G HN 1.166 nan 8.290 nan 0.000 0.504 566 N N -0.219 118.248 118.700 -0.389 0.000 2.411 566 N HA 0.490 5.236 4.740 0.010 0.000 0.259 566 N C 0.575 175.858 175.510 -0.378 0.000 1.103 566 N CA -0.429 52.337 53.050 -0.474 0.000 0.954 566 N CB 0.636 38.441 38.487 -1.137 0.000 1.085 566 N HN 0.358 nan 8.380 nan 0.000 0.485 567 K N 2.099 122.403 120.400 -0.160 0.000 2.520 567 K HA 0.121 4.447 4.320 0.010 0.000 0.205 567 K C 0.179 176.652 176.600 -0.211 0.000 1.035 567 K CA 0.224 56.436 56.287 -0.125 0.000 1.188 567 K CB 0.172 32.698 32.500 0.043 0.000 0.894 567 K HN 0.492 nan 8.250 nan 0.000 0.497 568 K N 0.144 120.392 120.400 -0.253 0.000 2.504 568 K HA 0.111 4.437 4.320 0.010 0.000 0.199 568 K C 0.655 177.116 176.600 -0.231 0.000 1.028 568 K CA -0.122 56.004 56.287 -0.269 0.000 1.164 568 K CB 0.341 32.745 32.500 -0.160 0.000 0.877 568 K HN 0.155 nan 8.250 nan 0.000 0.508 569 G N 0.836 109.514 108.800 -0.203 0.000 2.503 569 G HA2 0.069 4.035 3.960 0.010 0.000 0.257 569 G HA3 0.069 4.035 3.960 0.010 0.000 0.257 569 G C 0.885 175.659 174.900 -0.211 0.000 1.214 569 G CA -0.636 44.354 45.100 -0.184 0.000 0.839 569 G HN -0.001 nan 8.290 nan 0.000 0.559 570 I N 0.219 120.654 120.570 -0.225 0.000 2.439 570 I HA 0.111 4.287 4.170 0.010 0.000 0.251 570 I C 0.492 176.226 176.117 -0.639 0.000 1.139 570 I CA 0.737 61.819 61.300 -0.364 0.000 1.438 570 I CB -0.823 37.039 38.000 -0.229 0.000 1.085 570 I HN 0.212 nan 8.210 nan 0.000 0.427 571 F N 0.549 120.276 119.950 -0.372 0.000 2.507 571 F HA 0.318 4.850 4.527 0.007 0.000 0.327 571 F C 1.213 176.843 175.800 -0.284 0.000 1.068 571 F CA -1.045 56.739 58.000 -0.360 0.000 0.965 571 F CB 0.932 39.598 39.000 -0.556 0.000 1.192 571 F HN -0.189 nan 8.300 nan 0.000 0.476 572 T N -1.738 112.806 114.554 -0.016 0.000 2.726 572 T HA 0.174 4.530 4.350 0.010 0.000 0.294 572 T C 1.288 175.956 174.700 -0.053 0.000 1.013 572 T CA -0.531 61.543 62.100 -0.045 0.000 0.996 572 T CB 0.787 69.635 68.868 -0.033 0.000 1.016 572 T HN 0.719 nan 8.240 nan 0.000 0.529 573 R N 0.400 120.868 120.500 -0.052 0.000 2.148 573 R HA -0.095 4.251 4.340 0.010 0.000 0.227 573 R C 1.206 177.461 176.300 -0.074 0.000 1.103 573 R CA 1.636 57.705 56.100 -0.051 0.000 0.983 573 R CB -0.408 29.873 30.300 -0.033 0.000 0.874 573 R HN 0.879 nan 8.270 nan 0.000 0.451 574 D N -0.204 120.152 120.400 -0.073 0.000 2.319 574 D HA -0.058 4.588 4.640 0.010 0.000 0.230 574 D C -0.224 176.012 176.300 -0.107 0.000 1.094 574 D CA -0.066 53.877 54.000 -0.096 0.000 0.856 574 D CB 0.133 40.883 40.800 -0.083 0.000 0.915 574 D HN -0.006 nan 8.370 nan 0.000 0.517 575 R N -0.545 119.901 120.500 -0.090 0.000 3.656 575 R HA -0.162 4.184 4.340 0.010 0.000 0.297 575 R C -0.628 175.698 176.300 0.043 0.000 1.166 575 R CA 0.437 56.481 56.100 -0.093 0.000 0.799 575 R CB -2.929 27.293 30.300 -0.130 0.000 1.285 575 R HN 0.418 nan 8.270 nan 0.000 0.477 576 K N 1.964 122.403 120.400 0.065 0.000 2.172 576 K HA 0.339 4.665 4.320 0.010 0.000 0.276 576 K C -1.992 174.686 176.600 0.131 0.000 1.013 576 K CA -1.679 54.664 56.287 0.094 0.000 0.913 576 K CB 1.328 33.848 32.500 0.034 0.000 1.055 576 K HN -0.097 nan 8.250 nan 0.000 0.461 577 P HA 0.140 nan 4.420 nan 0.000 0.286 577 P C -1.087 176.110 177.300 -0.172 0.000 1.269 577 P CA -0.381 62.604 63.100 -0.191 0.000 0.787 577 P CB 1.035 32.572 31.700 -0.272 0.000 0.920 578 K N 0.953 121.180 120.400 -0.288 0.000 2.126 578 K HA 0.138 4.464 4.320 0.010 0.000 0.257 578 K C 1.606 178.164 176.600 -0.071 0.000 1.007 578 K CA -0.262 55.940 56.287 -0.142 0.000 0.928 578 K CB 0.364 32.760 32.500 -0.173 0.000 1.013 578 K HN 0.412 nan 8.250 nan 0.000 0.473 579 S N 0.394 116.134 115.700 0.066 0.000 2.488 579 S HA -0.185 4.292 4.470 0.010 0.000 0.246 579 S C 1.627 176.302 174.600 0.126 0.000 0.992 579 S CA 1.202 59.525 58.200 0.204 0.000 0.963 579 S CB -0.300 63.013 63.200 0.188 0.000 0.754 579 S HN 0.630 nan 8.310 nan 0.000 0.519 580 A N 0.834 123.632 122.820 -0.037 0.000 2.123 580 A HA 0.630 4.956 4.320 0.010 0.000 0.214 580 A C 2.396 179.873 177.584 -0.179 0.000 1.152 580 A CA 0.851 52.835 52.037 -0.087 0.000 0.728 580 A CB -1.036 17.891 19.000 -0.121 0.000 0.814 580 A HN 0.839 nan 8.150 nan 0.000 0.464 581 A N -0.570 122.047 122.820 -0.339 0.000 1.978 581 A HA -0.041 4.285 4.320 0.010 0.000 0.220 581 A C 1.708 179.118 177.584 -0.290 0.000 1.170 581 A CA 1.479 53.246 52.037 -0.448 0.000 0.636 581 A CB -0.716 17.801 19.000 -0.805 0.000 0.810 581 A HN 0.500 nan 8.150 nan 0.000 0.448 582 F N -0.943 119.028 119.950 0.035 0.000 2.615 582 F HA 0.077 4.605 4.527 0.002 0.000 0.297 582 F C 1.937 177.705 175.800 -0.054 0.000 1.124 582 F CA 0.358 58.389 58.000 0.052 0.000 1.451 582 F CB -0.070 38.998 39.000 0.114 0.000 1.103 582 F HN 0.209 nan 8.300 nan 0.000 0.569 583 L N 0.312 121.564 121.223 0.049 0.000 2.084 583 L HA -0.031 4.315 4.340 0.010 0.000 0.202 583 L C 1.960 178.735 176.870 -0.158 0.000 1.074 583 L CA 1.757 56.582 54.840 -0.024 0.000 0.757 583 L CB -1.067 40.989 42.059 -0.006 0.000 0.918 583 L HN 0.169 nan 8.230 nan 0.000 0.444 584 L N 0.313 121.368 121.223 -0.279 0.000 2.127 584 L HA -0.262 4.084 4.340 0.010 0.000 0.211 584 L C 2.707 179.276 176.870 -0.500 0.000 1.089 584 L CA 1.530 55.996 54.840 -0.623 0.000 0.757 584 L CB -0.492 41.093 42.059 -0.790 0.000 0.899 584 L HN 0.428 nan 8.230 nan 0.000 0.434 585 Q N 0.932 120.548 119.800 -0.308 0.000 2.045 585 Q HA -0.250 4.096 4.340 0.010 0.000 0.206 585 Q C 2.002 177.891 176.000 -0.185 0.000 0.991 585 Q CA 1.992 57.606 55.803 -0.316 0.000 0.851 585 Q CB -0.082 28.425 28.738 -0.384 0.000 0.911 585 Q HN 0.342 nan 8.270 nan 0.000 0.418 586 K N -0.033 120.290 120.400 -0.129 0.000 1.973 586 K HA -0.193 4.133 4.320 0.010 0.000 0.212 586 K C 2.337 178.887 176.600 -0.083 0.000 1.047 586 K CA 1.567 57.807 56.287 -0.077 0.000 0.937 586 K CB -0.453 32.019 32.500 -0.046 0.000 0.721 586 K HN 0.280 nan 8.250 nan 0.000 0.440 587 R N 0.415 120.826 120.500 -0.147 0.000 2.113 587 R HA -0.212 4.134 4.340 0.010 0.000 0.244 587 R C 1.910 178.205 176.300 -0.009 0.000 1.142 587 R CA 2.097 58.102 56.100 -0.158 0.000 0.953 587 R CB -0.313 29.777 30.300 -0.351 0.000 0.860 587 R HN 0.324 nan 8.270 nan 0.000 0.438 588 W N 0.587 121.812 121.300 -0.124 0.000 2.467 588 W HA 0.017 4.684 4.660 0.011 0.000 0.275 588 W C 2.270 178.737 176.519 -0.087 0.000 1.239 588 W CA 1.651 58.927 57.345 -0.114 0.000 1.266 588 W CB -0.769 28.628 29.460 -0.105 0.000 1.112 588 W HN 0.385 nan 8.180 nan 0.000 0.576 589 T N -3.310 111.315 114.554 0.119 0.000 3.037 589 T HA 0.284 4.640 4.350 0.010 0.000 0.251 589 T C 1.276 176.003 174.700 0.044 0.000 1.079 589 T CA 0.529 62.669 62.100 0.066 0.000 1.067 589 T CB -0.233 68.641 68.868 0.010 0.000 0.948 589 T HN -0.058 nan 8.240 nan 0.000 0.496 593 F N 2.036 121.976 119.950 -0.017 0.000 2.602 593 F HA 0.298 4.831 4.527 0.010 0.000 0.385 593 F C 1.652 177.444 175.800 -0.014 0.000 1.063 593 F CA 1.832 59.825 58.000 -0.012 0.000 1.233 593 F CB 0.065 39.079 39.000 0.023 0.000 1.067 593 F HN 0.767 nan 8.300 nan 0.000 0.564 594 G N 3.924 112.311 108.800 -0.687 0.000 2.179 594 G HA2 -0.338 3.628 3.960 0.010 0.000 0.257 594 G HA3 -0.338 3.628 3.960 0.010 0.000 0.257 594 G C -0.077 174.650 174.900 -0.288 0.000 1.010 594 G CA 0.344 45.071 45.100 -0.622 0.000 0.736 594 G HN 0.744 nan 8.290 nan 0.000 0.513 595 E N -0.143 119.923 120.200 -0.223 0.000 2.220 595 E HA 0.445 4.801 4.350 0.010 0.000 0.256 595 E C 0.422 176.868 176.600 -0.256 0.000 0.881 595 E CA -0.901 55.418 56.400 -0.134 0.000 0.766 595 E CB 0.710 30.375 29.700 -0.059 0.000 1.187 595 E HN 0.313 nan 8.360 nan 0.000 0.419 596 K N 4.394 124.620 120.400 -0.291 0.000 2.469 596 K HA 0.113 4.439 4.320 0.010 0.000 0.274 596 K C -2.133 174.315 176.600 -0.254 0.000 0.983 596 K CA -0.896 55.107 56.287 -0.474 0.000 0.974 596 K CB 0.363 32.721 32.500 -0.236 0.000 0.913 596 K HN 0.224 nan 8.250 nan 0.000 0.493 597 P HA -0.070 nan 4.420 nan 0.000 0.274 597 P C -0.991 176.262 177.300 -0.078 0.000 1.264 597 P CA -0.245 62.775 63.100 -0.133 0.000 0.795 597 P CB 0.368 31.993 31.700 -0.125 0.000 1.064 598 Q N 1.230 121.000 119.800 -0.050 0.000 2.945 598 Q HA -0.045 4.301 4.340 0.010 0.000 0.323 598 Q C -0.140 175.846 176.000 -0.022 0.000 1.188 598 Q CA 0.012 55.798 55.803 -0.028 0.000 0.929 598 Q CB -1.019 27.707 28.738 -0.020 0.000 1.531 598 Q HN 0.427 nan 8.270 nan 0.000 0.444 599 Q N -0.869 118.917 119.800 -0.024 0.000 2.435 599 Q HA -0.261 4.085 4.340 0.010 0.000 0.286 599 Q C -0.157 175.831 176.000 -0.020 0.000 1.229 599 Q CA 0.818 56.612 55.803 -0.015 0.000 0.884 599 Q CB -1.189 27.547 28.738 -0.003 0.000 1.245 599 Q HN 0.903 nan 8.270 nan 0.000 0.488 600 G N -2.900 105.882 108.800 -0.030 0.000 2.392 600 G HA2 0.571 4.537 3.960 0.010 0.000 0.260 600 G HA3 0.571 4.537 3.960 0.010 0.000 0.260 600 G C -0.606 174.271 174.900 -0.039 0.000 1.226 600 G CA -0.143 44.939 45.100 -0.030 0.000 0.913 600 G HN 0.611 nan 8.290 nan 0.000 0.483 601 G N 0.000 108.780 108.800 -0.033 0.000 5.446 601 G HA2 0.000 3.966 3.960 0.010 0.000 0.244 601 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 601 G CA 0.000 45.078 45.100 -0.036 0.000 0.502 601 G HN 0.000 nan 8.290 nan 0.000 0.925