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 3lpg_1_A 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 0.000 174.584 174.600 -0.027 0.000 1.055 -1 S CA 0.000 58.205 58.200 0.008 0.000 1.107 -1 S CB 0.000 63.287 63.200 0.145 0.000 0.593 3 R N 3.449 124.019 120.500 0.116 0.000 2.421 3 R HA 0.272 4.614 4.340 0.003 0.000 0.305 3 R C -2.393 173.965 176.300 0.097 0.000 1.039 3 R CA -0.840 55.309 56.100 0.081 0.000 1.003 3 R CB 0.439 30.804 30.300 0.108 0.000 0.959 3 R HN 0.108 nan 8.270 nan 0.000 0.427 4 P HA -0.030 nan 4.420 nan 0.000 0.263 4 P C -0.974 176.280 177.300 -0.077 0.000 1.195 4 P CA 0.024 63.011 63.100 -0.187 0.000 0.762 4 P CB 0.669 32.036 31.700 -0.555 0.000 0.799 5 V N 0.854 120.734 119.914 -0.057 0.000 3.164 5 V HA 0.458 4.580 4.120 0.003 0.000 0.313 5 V C 0.578 176.639 176.094 -0.056 0.000 1.188 5 V CA -0.675 61.564 62.300 -0.101 0.000 1.058 5 V CB 1.997 33.686 31.823 -0.225 0.000 1.110 5 V HN 0.306 nan 8.190 nan 0.000 0.453 6 E N 0.121 120.290 120.200 -0.052 0.000 2.496 6 E HA 0.117 4.469 4.350 0.003 0.000 0.202 6 E C 1.126 177.716 176.600 -0.017 0.000 1.021 6 E CA 0.546 56.939 56.400 -0.011 0.000 1.015 6 E CB 0.461 30.166 29.700 0.009 0.000 1.102 6 E HN 0.982 nan 8.360 nan 0.000 0.452 7 T N -0.025 114.506 114.554 -0.038 0.000 2.639 7 T HA -0.042 4.310 4.350 0.003 0.000 0.261 7 T C -0.636 174.060 174.700 -0.006 0.000 1.053 7 T CA 0.821 62.904 62.100 -0.028 0.000 1.158 7 T CB -0.943 67.897 68.868 -0.046 0.000 0.863 7 T HN 0.139 nan 8.240 nan 0.000 0.413 8 P HA 0.347 nan 4.420 nan 0.000 0.300 8 P C -0.108 177.178 177.300 -0.024 0.000 1.349 8 P CA 0.133 63.232 63.100 -0.002 0.000 1.054 8 P CB 0.554 32.259 31.700 0.009 0.000 1.548 9 T N 0.978 115.528 114.554 -0.007 0.000 2.918 9 T HA 0.524 4.876 4.350 0.003 0.000 0.283 9 T C -0.027 174.668 174.700 -0.008 0.000 1.001 9 T CA -0.140 61.948 62.100 -0.020 0.000 1.041 9 T CB 1.275 70.185 68.868 0.070 0.000 1.028 9 T HN -0.083 nan 8.240 nan 0.000 0.511 10 R N 0.794 121.279 120.500 -0.026 0.000 2.643 10 R HA 0.395 4.737 4.340 0.003 0.000 0.269 10 R C -1.524 174.888 176.300 0.187 0.000 1.037 10 R CA -0.802 55.350 56.100 0.086 0.000 0.894 10 R CB 1.893 32.290 30.300 0.160 0.000 1.238 10 R HN 0.505 nan 8.270 nan 0.000 0.459 11 E N 2.041 122.382 120.200 0.236 0.000 2.158 11 E HA 0.345 4.697 4.350 0.003 0.000 0.271 11 E C -0.615 176.169 176.600 0.307 0.000 0.911 11 E CA -0.515 56.054 56.400 0.282 0.000 0.767 11 E CB 1.602 31.389 29.700 0.145 0.000 1.120 11 E HN 0.228 nan 8.360 nan 0.000 0.405 12 I N 4.014 124.808 120.570 0.373 0.000 2.291 12 I HA 0.077 4.249 4.170 0.003 0.000 0.290 12 I C 1.174 177.376 176.117 0.141 0.000 1.050 12 I CA -0.302 61.103 61.300 0.174 0.000 1.245 12 I CB 1.176 39.187 38.000 0.019 0.000 1.405 12 I HN 0.501 nan 8.210 nan 0.000 0.478 13 K N 5.576 126.039 120.400 0.106 0.000 2.020 13 K HA -0.148 4.174 4.320 0.003 0.000 0.212 13 K C 0.778 177.435 176.600 0.096 0.000 1.050 13 K CA 1.491 57.832 56.287 0.089 0.000 0.929 13 K CB -0.041 32.507 32.500 0.080 0.000 0.714 13 K HN 0.435 nan 8.250 nan 0.000 0.443 14 K N -1.220 119.247 120.400 0.112 0.000 3.048 14 K HA -0.216 4.106 4.320 0.003 0.000 0.274 14 K C 0.654 177.414 176.600 0.266 0.000 1.098 14 K CA 0.827 57.214 56.287 0.166 0.000 0.807 14 K CB -1.723 30.866 32.500 0.149 0.000 1.217 14 K HN 0.272 nan 8.250 nan 0.000 0.477 15 L N 0.688 122.023 121.223 0.187 0.000 2.585 15 L HA 0.103 4.445 4.340 0.003 0.000 0.226 15 L C 0.149 177.151 176.870 0.220 0.000 1.113 15 L CA 0.078 55.017 54.840 0.166 0.000 0.876 15 L CB 0.292 42.410 42.059 0.098 0.000 1.072 15 L HN 0.076 nan 8.230 nan 0.000 0.468 16 D N 0.703 121.238 120.400 0.226 0.000 2.648 16 D HA -0.096 4.546 4.640 0.003 0.000 0.229 16 D C 1.104 177.592 176.300 0.313 0.000 1.119 16 D CA 0.994 55.119 54.000 0.208 0.000 0.850 16 D CB 1.383 42.282 40.800 0.165 0.000 1.169 16 D HN 0.407 nan 8.370 nan 0.000 0.489 17 G N 3.470 112.412 108.800 0.237 0.000 2.480 17 G HA2 -0.180 3.782 3.960 0.003 0.000 0.216 17 G HA3 -0.180 3.782 3.960 0.003 0.000 0.216 17 G C 0.927 176.070 174.900 0.406 0.000 1.200 17 G CA 0.101 45.349 45.100 0.247 0.000 0.782 17 G HN 0.486 nan 8.290 nan 0.000 0.554 18 L N 0.656 122.099 121.223 0.367 0.000 2.361 18 L HA 0.314 4.656 4.340 0.003 0.000 0.278 18 L C -0.576 176.637 176.870 0.572 0.000 1.113 18 L CA -0.564 54.508 54.840 0.388 0.000 0.849 18 L CB 0.456 42.648 42.059 0.222 0.000 1.155 18 L HN 0.218 nan 8.230 nan 0.000 0.452 19 W N 1.508 122.931 121.300 0.205 0.000 2.929 19 W HA 0.671 5.333 4.660 0.004 0.000 0.345 19 W C -0.081 176.574 176.519 0.225 0.000 1.151 19 W CA -0.909 56.582 57.345 0.244 0.000 1.111 19 W CB 1.493 31.177 29.460 0.373 0.000 1.449 19 W HN 0.403 nan 8.180 nan 0.000 0.572 20 A N 1.607 124.684 122.820 0.429 0.000 2.340 20 A HA 0.699 5.021 4.320 0.003 0.000 0.268 20 A C -1.655 176.137 177.584 0.347 0.000 1.100 20 A CA -0.050 52.164 52.037 0.295 0.000 0.803 20 A CB 0.277 19.380 19.000 0.173 0.000 1.043 20 A HN 0.560 nan 8.150 nan 0.000 0.488 21 F N 1.330 121.305 119.950 0.041 0.000 2.596 21 F HA 0.586 5.116 4.527 0.005 0.000 0.311 21 F C -0.137 175.596 175.800 -0.110 0.000 1.116 21 F CA 0.331 58.281 58.000 -0.084 0.000 0.957 21 F CB 2.079 40.992 39.000 -0.145 0.000 1.250 21 F HN 0.898 nan 8.300 nan 0.000 0.444 22 S N 5.641 120.901 115.700 -0.733 0.000 2.552 22 S HA 0.691 5.163 4.470 0.003 0.000 0.272 22 S C -1.531 172.708 174.600 -0.602 0.000 1.150 22 S CA -1.054 56.839 58.200 -0.511 0.000 0.849 22 S CB 1.226 64.285 63.200 -0.235 0.000 1.113 22 S HN 0.766 nan 8.310 nan 0.000 0.458 23 L N 1.158 122.112 121.223 -0.448 0.000 2.543 23 L HA 0.635 4.977 4.340 0.003 0.000 0.231 23 L C -0.254 176.594 176.870 -0.038 0.000 1.194 23 L CA -0.666 53.914 54.840 -0.434 0.000 0.823 23 L CB 0.278 41.923 42.059 -0.690 0.000 1.374 23 L HN 0.785 nan 8.230 nan 0.000 0.507 24 D N -0.959 119.467 120.400 0.042 0.000 2.375 24 D HA 0.247 4.889 4.640 0.003 0.000 0.241 24 D C 0.152 176.589 176.300 0.228 0.000 1.361 24 D CA -0.365 53.704 54.000 0.116 0.000 0.995 24 D CB 1.131 42.003 40.800 0.120 0.000 1.312 24 D HN 0.326 nan 8.370 nan 0.000 0.576 25 R N 1.346 121.951 120.500 0.174 0.000 2.254 25 R HA 0.123 4.465 4.340 0.003 0.000 0.193 25 R C 0.769 177.150 176.300 0.135 0.000 0.929 25 R CA 0.225 56.467 56.100 0.236 0.000 1.038 25 R CB 0.874 31.281 30.300 0.178 0.000 1.009 25 R HN 0.250 nan 8.270 nan 0.000 0.512 26 E N 0.243 120.494 120.200 0.085 0.000 2.476 26 E HA 0.013 4.365 4.350 0.003 0.000 0.199 26 E C -0.129 176.479 176.600 0.014 0.000 1.021 26 E CA -0.061 56.366 56.400 0.045 0.000 0.907 26 E CB 0.110 29.833 29.700 0.039 0.000 0.974 26 E HN 0.094 nan 8.360 nan 0.000 0.489 27 N N 0.885 119.588 118.700 0.004 0.000 2.725 27 N HA -0.191 4.551 4.740 0.003 0.000 0.251 27 N C 0.163 175.627 175.510 -0.076 0.000 1.031 27 N CA 0.870 53.907 53.050 -0.023 0.000 0.720 27 N CB -1.737 36.755 38.487 0.007 0.000 0.930 27 N HN 0.329 nan 8.380 nan 0.000 0.543 28 C N -3.066 116.134 119.300 -0.167 0.000 2.881 28 C HA 0.657 5.119 4.460 0.003 0.000 0.290 28 C C 2.199 176.904 174.990 -0.475 0.000 1.362 28 C CA 0.057 58.963 59.018 -0.186 0.000 1.757 28 C CB -0.202 27.495 27.740 -0.072 0.000 2.265 28 C HN 0.451 nan 8.230 nan 0.000 0.600 29 G N 1.557 109.894 108.800 -0.770 0.000 2.421 29 G HA2 0.023 3.985 3.960 0.003 0.000 0.217 29 G HA3 0.023 3.985 3.960 0.003 0.000 0.217 29 G C 1.396 175.884 174.900 -0.687 0.000 1.143 29 G CA 0.846 44.973 45.100 -1.622 0.000 0.784 29 G HN 0.593 nan 8.290 nan 0.000 0.541 30 I N 0.621 121.163 120.570 -0.045 0.000 2.585 30 I HA 0.007 4.179 4.170 0.003 0.000 0.254 30 I C 1.923 178.075 176.117 0.057 0.000 1.129 30 I CA 0.471 61.923 61.300 0.253 0.000 1.455 30 I CB -0.026 38.196 38.000 0.371 0.000 1.111 30 I HN -0.022 nan 8.210 nan 0.000 0.433 31 D N 1.052 121.435 120.400 -0.029 0.000 2.123 31 D HA -0.219 4.423 4.640 0.003 0.000 0.196 31 D C 1.867 178.105 176.300 -0.102 0.000 0.992 31 D CA 1.394 55.373 54.000 -0.035 0.000 0.833 31 D CB -0.247 40.532 40.800 -0.035 0.000 0.954 31 D HN 0.426 nan 8.370 nan 0.000 0.455 32 Q N -0.366 119.330 119.800 -0.174 0.000 2.360 32 Q HA 0.209 4.552 4.340 0.003 0.000 0.202 32 Q C -0.298 175.522 176.000 -0.300 0.000 0.915 32 Q CA -0.200 55.521 55.803 -0.137 0.000 0.943 32 Q CB 0.417 29.196 28.738 0.068 0.000 1.064 32 Q HN 0.141 nan 8.270 nan 0.000 0.511 33 R N -0.787 119.331 120.500 -0.637 0.000 3.264 33 R HA -0.209 4.133 4.340 0.003 0.000 0.251 33 R C -0.361 175.135 176.300 -1.340 0.000 0.971 33 R CA 0.113 55.276 56.100 -1.561 0.000 0.658 33 R CB -1.672 27.905 30.300 -1.206 0.000 1.095 33 R HN 0.385 nan 8.270 nan 0.000 0.443 34 W N 0.115 120.700 121.300 -1.192 0.000 2.341 34 W HA -0.185 4.476 4.660 0.003 0.000 0.283 34 W C 1.876 178.028 176.519 -0.612 0.000 1.215 34 W CA 1.306 58.090 57.345 -0.936 0.000 1.211 34 W CB -0.759 27.887 29.460 -1.357 0.000 1.131 34 W HN 0.706 nan 8.180 nan 0.000 0.552 35 W N 0.401 121.585 121.300 -0.192 0.000 2.961 35 W HA 0.083 4.744 4.660 0.003 0.000 0.240 35 W C 1.141 177.610 176.519 -0.083 0.000 1.305 35 W CA 0.863 58.136 57.345 -0.119 0.000 1.465 35 W CB -1.248 27.911 29.460 -0.502 0.000 1.135 35 W HN -0.030 nan 8.180 nan 0.000 0.688 36 E N 0.634 120.588 120.200 -0.410 0.000 2.364 36 E HA 0.048 4.400 4.350 0.003 0.000 0.196 36 E C 0.466 176.974 176.600 -0.154 0.000 0.990 36 E CA 0.644 56.902 56.400 -0.237 0.000 0.886 36 E CB 0.258 29.734 29.700 -0.374 0.000 0.866 36 E HN 0.227 nan 8.360 nan 0.000 0.493 37 S N -0.039 115.542 115.700 -0.198 0.000 2.627 37 S HA 0.670 5.142 4.470 0.003 0.000 0.283 37 S C -0.264 174.235 174.600 -0.169 0.000 1.127 37 S CA -1.053 57.040 58.200 -0.178 0.000 0.863 37 S CB 1.834 64.896 63.200 -0.230 0.000 1.121 37 S HN 0.127 nan 8.310 nan 0.000 0.479 38 A N 1.560 124.293 122.820 -0.145 0.000 2.567 38 A HA 0.299 4.621 4.320 0.003 0.000 0.240 38 A C 0.390 177.840 177.584 -0.222 0.000 1.053 38 A CA -0.220 51.738 52.037 -0.132 0.000 0.755 38 A CB -0.695 18.236 19.000 -0.114 0.000 0.978 38 A HN 0.831 nan 8.150 nan 0.000 0.507 39 L N 3.066 124.178 121.223 -0.185 0.000 2.654 39 L HA -0.035 4.307 4.340 0.003 0.000 0.271 39 L C 1.076 177.740 176.870 -0.343 0.000 1.169 39 L CA 0.044 54.703 54.840 -0.302 0.000 0.947 39 L CB -0.203 41.781 42.059 -0.125 0.000 1.232 39 L HN 0.919 nan 8.230 nan 0.000 0.486 40 Q N 2.206 121.692 119.800 -0.523 0.000 2.368 40 Q HA 0.185 4.527 4.340 0.003 0.000 0.237 40 Q C 0.117 175.893 176.000 -0.375 0.000 0.987 40 Q CA -0.838 54.714 55.803 -0.418 0.000 0.896 40 Q CB 0.500 28.955 28.738 -0.471 0.000 1.241 40 Q HN 0.373 nan 8.270 nan 0.000 0.485 41 E N -0.479 119.570 120.200 -0.252 0.000 2.365 41 E HA -0.232 4.120 4.350 0.003 0.000 0.237 41 E C -0.970 175.527 176.600 -0.172 0.000 1.238 41 E CA 1.145 57.430 56.400 -0.191 0.000 0.718 41 E CB -1.346 28.243 29.700 -0.186 0.000 1.218 41 E HN 0.653 nan 8.360 nan 0.000 0.387 42 S N -0.378 115.234 115.700 -0.147 0.000 2.654 42 S HA 0.752 5.224 4.470 0.003 0.000 0.283 42 S C 0.194 174.777 174.600 -0.028 0.000 1.180 42 S CA -0.553 57.592 58.200 -0.092 0.000 1.021 42 S CB 2.111 65.270 63.200 -0.067 0.000 1.018 42 S HN 0.397 nan 8.310 nan 0.000 0.532 43 R N 0.527 121.040 120.500 0.023 0.000 2.854 43 R HA 0.806 5.148 4.340 0.003 0.000 0.271 43 R C -0.456 175.939 176.300 0.158 0.000 0.994 43 R CA -0.881 55.251 56.100 0.053 0.000 0.945 43 R CB 1.146 31.432 30.300 -0.024 0.000 1.194 43 R HN 0.792 nan 8.270 nan 0.000 0.476 44 A N 2.872 125.795 122.820 0.172 0.000 2.498 44 A HA 0.362 4.684 4.320 0.003 0.000 0.239 44 A C -0.188 177.583 177.584 0.312 0.000 1.068 44 A CA -0.140 52.032 52.037 0.225 0.000 0.766 44 A CB 0.129 19.235 19.000 0.177 0.000 1.003 44 A HN 0.653 nan 8.150 nan 0.000 0.497 45 I N 0.347 121.095 120.570 0.298 0.000 2.827 45 I HA 0.578 4.750 4.170 0.003 0.000 0.298 45 I C -0.137 176.097 176.117 0.196 0.000 1.235 45 I CA -0.431 61.009 61.300 0.234 0.000 1.021 45 I CB 2.062 40.138 38.000 0.127 0.000 1.259 45 I HN 0.793 nan 8.210 nan 0.000 0.427 46 A N 5.335 128.205 122.820 0.084 0.000 2.301 46 A HA 0.595 4.917 4.320 0.003 0.000 0.312 46 A C -0.794 176.827 177.584 0.063 0.000 1.182 46 A CA -0.442 51.645 52.037 0.084 0.000 0.826 46 A CB 1.238 20.247 19.000 0.015 0.000 1.134 46 A HN 0.667 nan 8.150 nan 0.000 0.501 47 V N 4.027 123.964 119.914 0.039 0.000 2.467 47 V HA 0.562 4.684 4.120 0.003 0.000 0.260 47 V C -3.031 173.021 176.094 -0.071 0.000 0.963 47 V CA -1.504 60.740 62.300 -0.093 0.000 0.856 47 V CB 1.433 33.010 31.823 -0.411 0.000 1.087 47 V HN 0.660 nan 8.190 nan 0.000 0.467 48 P HA 0.861 nan 4.420 nan 0.000 0.304 48 P C -0.275 177.042 177.300 0.030 0.000 1.435 48 P CA -0.135 62.976 63.100 0.019 0.000 1.011 48 P CB 1.774 33.531 31.700 0.096 0.000 0.994 49 G N 0.802 109.633 108.800 0.052 0.000 2.328 49 G HA2 0.391 4.353 3.960 0.003 0.000 0.295 49 G HA3 0.391 4.353 3.960 0.003 0.000 0.295 49 G C -1.421 173.598 174.900 0.198 0.000 1.413 49 G CA -0.464 44.674 45.100 0.063 0.000 0.817 49 G HN 0.207 nan 8.290 nan 0.000 0.546 50 S N -0.480 115.294 115.700 0.122 0.000 2.585 50 S HA 0.469 4.941 4.470 0.003 0.000 0.277 50 S C 0.890 175.540 174.600 0.084 0.000 1.241 50 S CA -0.211 58.093 58.200 0.173 0.000 1.041 50 S CB 0.885 64.089 63.200 0.008 0.000 0.987 50 S HN 0.910 nan 8.310 nan 0.000 0.512 51 F N 1.592 121.657 119.950 0.192 0.000 2.743 51 F HA 0.228 4.758 4.527 0.005 0.000 0.297 51 F C 1.317 177.209 175.800 0.153 0.000 1.131 51 F CA 0.121 58.158 58.000 0.062 0.000 1.426 51 F CB -0.704 38.347 39.000 0.085 0.000 1.116 51 F HN 0.445 nan 8.300 nan 0.000 0.583 52 N N 1.286 119.947 118.700 -0.064 0.000 2.080 52 N HA -0.169 4.573 4.740 0.003 0.000 0.189 52 N C 0.714 176.344 175.510 0.199 0.000 1.036 52 N CA 1.779 54.917 53.050 0.146 0.000 0.846 52 N CB -0.382 38.219 38.487 0.190 0.000 1.015 52 N HN 0.313 nan 8.380 nan 0.000 0.423 53 D N 0.838 121.293 120.400 0.092 0.000 2.333 53 D HA 0.012 4.654 4.640 0.003 0.000 0.208 53 D C 1.747 177.967 176.300 -0.134 0.000 0.984 53 D CA 0.311 54.316 54.000 0.008 0.000 0.873 53 D CB -0.060 40.733 40.800 -0.011 0.000 0.935 53 D HN 0.282 nan 8.370 nan 0.000 0.521 54 Q N -0.683 118.905 119.800 -0.354 0.000 2.291 54 Q HA -0.099 4.243 4.340 0.003 0.000 0.206 54 Q C 0.507 176.107 176.000 -0.667 0.000 0.976 54 Q CA 0.887 56.290 55.803 -0.666 0.000 0.875 54 Q CB 0.018 28.097 28.738 -1.098 0.000 0.927 54 Q HN 0.367 nan 8.270 nan 0.000 0.450 55 F N -1.492 118.483 119.950 0.042 0.000 2.683 55 F HA 0.437 4.966 4.527 0.004 0.000 0.306 55 F C 0.732 176.561 175.800 0.049 0.000 1.102 55 F CA -0.159 57.868 58.000 0.045 0.000 1.244 55 F CB 0.210 39.248 39.000 0.062 0.000 1.029 55 F HN -0.166 nan 8.300 nan 0.000 0.545 56 A N 1.058 123.960 122.820 0.137 0.000 2.665 56 A HA -0.267 4.055 4.320 0.003 0.000 0.301 56 A C -0.043 177.621 177.584 0.134 0.000 1.509 56 A CA 1.259 53.358 52.037 0.102 0.000 0.789 56 A CB -1.862 17.179 19.000 0.069 0.000 1.024 56 A HN 0.405 nan 8.150 nan 0.000 0.460 57 D N -1.340 119.172 120.400 0.187 0.000 2.549 57 D HA 0.659 5.301 4.640 0.003 0.000 0.251 57 D C 0.919 177.327 176.300 0.179 0.000 1.153 57 D CA 0.303 54.407 54.000 0.174 0.000 0.861 57 D CB 1.370 42.286 40.800 0.194 0.000 1.207 57 D HN 0.444 nan 8.370 nan 0.000 0.543 58 A N 3.774 126.677 122.820 0.138 0.000 1.972 58 A HA -0.168 4.154 4.320 0.003 0.000 0.219 58 A C 1.543 179.237 177.584 0.183 0.000 1.169 58 A CA 1.344 53.465 52.037 0.140 0.000 0.635 58 A CB -0.066 18.996 19.000 0.103 0.000 0.810 58 A HN 0.559 nan 8.150 nan 0.000 0.446 59 D N 0.035 120.540 120.400 0.174 0.000 2.117 59 D HA -0.090 4.552 4.640 0.003 0.000 0.198 59 D C 1.812 178.277 176.300 0.276 0.000 0.982 59 D CA 1.104 55.222 54.000 0.196 0.000 0.828 59 D CB -0.329 40.559 40.800 0.146 0.000 0.967 59 D HN 0.521 nan 8.370 nan 0.000 0.464 60 I N 0.453 121.189 120.570 0.277 0.000 2.394 60 I HA -0.175 3.997 4.170 0.003 0.000 0.251 60 I C 2.528 178.988 176.117 0.571 0.000 1.136 60 I CA 0.625 62.154 61.300 0.382 0.000 1.425 60 I CB -0.048 38.174 38.000 0.371 0.000 1.079 60 I HN -0.094 nan 8.210 nan 0.000 0.425 61 R N 1.320 122.076 120.500 0.427 0.000 2.090 61 R HA -0.075 4.267 4.340 0.003 0.000 0.228 61 R C 1.295 177.869 176.300 0.457 0.000 1.110 61 R CA 1.522 57.857 56.100 0.393 0.000 0.973 61 R CB -0.072 30.360 30.300 0.221 0.000 0.869 61 R HN 0.405 nan 8.270 nan 0.000 0.440 62 N N -0.561 118.373 118.700 0.390 0.000 2.270 62 N HA -0.042 4.700 4.740 0.003 0.000 0.198 62 N C -0.846 174.850 175.510 0.309 0.000 1.117 62 N CA -0.373 52.873 53.050 0.327 0.000 0.845 62 N CB 0.275 38.904 38.487 0.237 0.000 0.980 62 N HN 0.135 nan 8.380 nan 0.000 0.486 63 Y N 2.428 122.904 120.300 0.294 0.000 2.610 63 Y HA 0.224 4.775 4.550 0.003 0.000 0.332 63 Y C -0.114 175.928 175.900 0.237 0.000 1.201 63 Y CA -0.983 57.276 58.100 0.265 0.000 1.465 63 Y CB 0.323 38.981 38.460 0.330 0.000 1.283 63 Y HN -0.030 nan 8.280 nan 0.000 0.563 64 A N 4.717 127.219 122.820 -0.531 0.000 2.342 64 A HA 0.844 5.167 4.320 0.003 0.000 0.323 64 A C 0.251 177.341 177.584 -0.824 0.000 1.125 64 A CA 0.171 51.926 52.037 -0.469 0.000 0.785 64 A CB 0.740 19.602 19.000 -0.231 0.000 1.221 64 A HN 1.711 nan 8.150 nan 0.000 0.463 65 G N 1.439 109.974 108.800 -0.442 0.000 2.297 65 G HA2 -0.084 3.878 3.960 0.003 0.000 0.209 65 G HA3 -0.084 3.878 3.960 0.003 0.000 0.209 65 G C -0.768 174.160 174.900 0.047 0.000 1.267 65 G CA -0.530 44.422 45.100 -0.247 0.000 1.127 65 G HN 0.906 nan 8.290 nan 0.000 0.498 66 N N 0.133 118.948 118.700 0.193 0.000 2.479 66 N HA 0.563 5.306 4.740 0.003 0.000 0.285 66 N C -0.027 175.645 175.510 0.270 0.000 1.075 66 N CA 0.036 53.207 53.050 0.201 0.000 0.967 66 N CB 2.346 40.897 38.487 0.106 0.000 1.137 66 N HN 0.983 nan 8.380 nan 0.000 0.472 67 V N -0.831 119.129 119.914 0.076 0.000 3.074 67 V HA 0.701 4.824 4.120 0.003 0.000 0.314 67 V C -1.629 174.411 176.094 -0.090 0.000 1.117 67 V CA -0.883 61.353 62.300 -0.107 0.000 1.014 67 V CB 1.592 33.182 31.823 -0.388 0.000 1.057 67 V HN 0.610 nan 8.190 nan 0.000 0.438 68 W N 0.950 122.100 121.300 -0.250 0.000 2.739 68 W HA 0.775 5.437 4.660 0.003 0.000 0.331 68 W C -1.010 175.526 176.519 0.028 0.000 1.049 68 W CA -0.512 56.873 57.345 0.066 0.000 1.234 68 W CB 1.516 31.098 29.460 0.203 0.000 1.404 68 W HN 0.629 nan 8.180 nan 0.000 0.477 69 Y N 1.692 122.268 120.300 0.459 0.000 2.457 69 Y HA 0.599 5.150 4.550 0.003 0.000 0.333 69 Y C 0.315 176.628 175.900 0.687 0.000 1.119 69 Y CA -0.892 57.562 58.100 0.590 0.000 1.143 69 Y CB 2.109 40.873 38.460 0.507 0.000 1.230 69 Y HN 0.327 nan 8.280 nan 0.000 0.469 70 Q N 1.976 122.296 119.800 0.866 0.000 2.503 70 Q HA 0.531 4.873 4.340 0.003 0.000 0.268 70 Q C -1.852 174.272 176.000 0.207 0.000 0.982 70 Q CA -1.055 55.064 55.803 0.526 0.000 0.907 70 Q CB 2.606 31.558 28.738 0.356 0.000 1.467 70 Q HN 0.850 nan 8.270 nan 0.000 0.394 71 R N 0.508 120.912 120.500 -0.160 0.000 2.687 71 R HA 0.440 4.782 4.340 0.003 0.000 0.265 71 R C -1.759 174.356 176.300 -0.308 0.000 1.048 71 R CA -0.745 55.110 56.100 -0.410 0.000 0.884 71 R CB 1.222 30.845 30.300 -1.129 0.000 1.258 71 R HN 0.406 nan 8.270 nan 0.000 0.469 72 E N 1.259 121.324 120.200 -0.225 0.000 2.191 72 E HA 0.540 4.892 4.350 0.003 0.000 0.278 72 E C -1.252 175.233 176.600 -0.192 0.000 0.972 72 E CA -1.135 55.155 56.400 -0.182 0.000 0.804 72 E CB 2.444 32.057 29.700 -0.145 0.000 1.110 72 E HN 0.355 nan 8.360 nan 0.000 0.394 73 V N 4.105 123.903 119.914 -0.193 0.000 3.007 73 V HA 0.464 4.586 4.120 0.003 0.000 0.311 73 V C -1.505 174.474 176.094 -0.191 0.000 1.120 73 V CA -0.662 61.558 62.300 -0.133 0.000 0.980 73 V CB 1.536 33.298 31.823 -0.103 0.000 1.033 73 V HN 0.540 nan 8.190 nan 0.000 0.429 74 F N 5.077 124.958 119.950 -0.116 0.000 2.385 74 F HA 0.561 5.090 4.527 0.003 0.000 0.336 74 F C 0.417 176.091 175.800 -0.211 0.000 1.100 74 F CA -0.568 57.352 58.000 -0.134 0.000 1.116 74 F CB 1.374 40.295 39.000 -0.131 0.000 1.166 74 F HN 0.222 nan 8.300 nan 0.000 0.511 75 I N 4.895 125.444 120.570 -0.036 0.000 2.325 75 I HA 0.232 4.404 4.170 0.003 0.000 0.291 75 I C -2.322 173.607 176.117 -0.315 0.000 1.019 75 I CA -3.050 58.116 61.300 -0.223 0.000 1.302 75 I CB 0.443 38.397 38.000 -0.077 0.000 1.401 75 I HN 0.225 nan 8.210 nan 0.000 0.485 76 P HA 0.000 nan 4.420 nan 0.000 0.260 76 P C 0.636 177.747 177.300 -0.316 0.000 1.172 76 P CA 0.270 62.980 63.100 -0.650 0.000 0.760 76 P CB 0.504 31.433 31.700 -1.284 0.000 0.773 77 K N 2.696 123.019 120.400 -0.129 0.000 2.152 77 K HA -0.120 4.202 4.320 0.003 0.000 0.206 77 K C 2.102 178.733 176.600 0.051 0.000 1.048 77 K CA 1.678 57.954 56.287 -0.018 0.000 0.933 77 K CB -0.539 31.953 32.500 -0.014 0.000 0.721 77 K HN 0.588 nan 8.250 nan 0.000 0.447 78 G N -0.218 108.626 108.800 0.072 0.000 2.776 78 G HA2 -0.155 3.807 3.960 0.003 0.000 0.209 78 G HA3 -0.155 3.807 3.960 0.003 0.000 0.209 78 G C 0.029 175.135 174.900 0.344 0.000 1.145 78 G CA -0.140 45.064 45.100 0.174 0.000 0.791 78 G HN 0.263 nan 8.290 nan 0.000 0.530 79 W N 0.849 122.144 121.300 -0.009 0.000 3.364 79 W HA 0.604 5.266 4.660 0.003 0.000 0.397 79 W C 1.765 178.265 176.519 -0.030 0.000 1.107 79 W CA -1.358 55.971 57.345 -0.025 0.000 1.892 79 W CB -0.686 28.758 29.460 -0.026 0.000 1.027 79 W HN 0.234 nan 8.180 nan 0.000 0.761 80 A N 0.828 123.753 122.820 0.174 0.000 1.870 80 A HA -0.151 4.171 4.320 0.003 0.000 0.219 80 A C 2.131 179.744 177.584 0.048 0.000 1.224 80 A CA 2.265 54.356 52.037 0.091 0.000 0.650 80 A CB -1.009 18.028 19.000 0.061 0.000 0.836 80 A HN 0.320 nan 8.150 nan 0.000 0.454 81 G N -1.386 107.425 108.800 0.019 0.000 3.899 81 G HA2 0.420 4.382 3.960 0.003 0.000 0.293 81 G HA3 0.420 4.382 3.960 0.003 0.000 0.293 81 G C 0.182 175.043 174.900 -0.064 0.000 1.054 81 G CA -0.306 44.783 45.100 -0.018 0.000 0.846 81 G HN 0.379 nan 8.290 nan 0.000 0.525 82 Q N 0.222 119.967 119.800 -0.092 0.000 2.212 82 Q HA 0.320 4.662 4.340 0.003 0.000 0.238 82 Q C -0.100 175.744 176.000 -0.261 0.000 0.955 82 Q CA -0.570 55.115 55.803 -0.197 0.000 0.906 82 Q CB 1.583 30.151 28.738 -0.283 0.000 1.215 82 Q HN 0.143 nan 8.270 nan 0.000 0.478 83 R N 1.442 121.718 120.500 -0.373 0.000 2.345 83 R HA 0.207 4.549 4.340 0.003 0.000 0.331 83 R C -0.280 175.699 176.300 -0.536 0.000 1.067 83 R CA 0.112 55.923 56.100 -0.481 0.000 0.962 83 R CB -0.219 29.635 30.300 -0.744 0.000 0.987 83 R HN 0.421 nan 8.270 nan 0.000 0.451 84 I N 4.581 124.915 120.570 -0.392 0.000 2.312 84 I HA 0.179 4.351 4.170 0.003 0.000 0.290 84 I C -0.196 175.723 176.117 -0.330 0.000 1.008 84 I CA -0.679 60.412 61.300 -0.348 0.000 1.226 84 I CB 1.535 39.505 38.000 -0.050 0.000 1.371 84 I HN 0.165 nan 8.210 nan 0.000 0.468 85 V N 7.005 126.620 119.914 -0.499 0.000 2.513 85 V HA 0.377 4.499 4.120 0.003 0.000 0.299 85 V C -0.268 175.743 176.094 -0.138 0.000 1.035 85 V CA -0.802 61.248 62.300 -0.416 0.000 0.889 85 V CB 2.055 33.395 31.823 -0.806 0.000 0.988 85 V HN 0.408 nan 8.190 nan 0.000 0.440 86 L N 5.327 126.552 121.223 0.003 0.000 2.282 86 L HA 0.649 4.992 4.340 0.003 0.000 0.288 86 L C -0.171 176.724 176.870 0.043 0.000 1.033 86 L CA -0.012 54.857 54.840 0.048 0.000 0.807 86 L CB 0.942 43.055 42.059 0.089 0.000 1.209 86 L HN 0.783 nan 8.230 nan 0.000 0.423 87 R N 4.632 125.095 120.500 -0.061 0.000 2.575 87 R HA 0.477 4.819 4.340 0.003 0.000 0.293 87 R C -1.876 174.162 176.300 -0.437 0.000 0.983 87 R CA -0.524 55.505 56.100 -0.117 0.000 0.887 87 R CB 1.046 31.360 30.300 0.025 0.000 1.184 87 R HN 0.554 nan 8.270 nan 0.000 0.445 88 F N 3.505 123.144 119.950 -0.519 0.000 2.361 88 F HA 0.221 4.750 4.527 0.003 0.000 0.364 88 F C 0.961 176.472 175.800 -0.483 0.000 1.117 88 F CA -0.653 56.996 58.000 -0.585 0.000 1.071 88 F CB 1.753 40.165 39.000 -0.980 0.000 1.188 88 F HN 0.577 nan 8.300 nan 0.000 0.464 89 D N 2.364 122.680 120.400 -0.140 0.000 2.221 89 D HA 0.005 4.647 4.640 0.003 0.000 0.204 89 D C 0.513 176.804 176.300 -0.015 0.000 0.982 89 D CA 1.141 55.094 54.000 -0.079 0.000 0.857 89 D CB 0.264 41.015 40.800 -0.081 0.000 0.934 89 D HN 0.507 nan 8.370 nan 0.000 0.475 90 A N -1.171 121.649 122.820 0.000 0.000 2.599 90 A HA 0.550 4.872 4.320 0.003 0.000 0.294 90 A C -1.684 175.925 177.584 0.041 0.000 1.055 90 A CA -0.555 51.512 52.037 0.050 0.000 0.683 90 A CB 1.558 20.591 19.000 0.055 0.000 1.278 90 A HN -0.137 nan 8.150 nan 0.000 0.412 91 V N 1.567 121.515 119.914 0.056 0.000 2.624 91 V HA 0.399 4.521 4.120 0.003 0.000 0.294 91 V C 0.015 175.997 176.094 -0.187 0.000 1.077 91 V CA -0.354 61.894 62.300 -0.087 0.000 0.905 91 V CB 1.942 33.729 31.823 -0.060 0.000 1.025 91 V HN 1.024 nan 8.190 nan 0.000 0.440 92 T N 4.822 119.146 114.554 -0.384 0.000 2.916 92 T HA 0.345 4.697 4.350 0.003 0.000 0.303 92 T C 0.633 175.142 174.700 -0.318 0.000 1.025 92 T CA 0.917 62.690 62.100 -0.544 0.000 1.142 92 T CB -0.022 68.375 68.868 -0.785 0.000 0.947 92 T HN 0.930 nan 8.240 nan 0.000 0.544 93 H N 0.081 119.060 119.070 -0.151 0.000 1.452 93 H HA -0.283 4.275 4.556 0.003 0.000 0.090 93 H C -0.167 175.157 175.328 -0.007 0.000 0.910 93 H CA 1.325 57.353 56.048 -0.033 0.000 1.901 93 H CB -0.728 29.031 29.762 -0.005 0.000 2.257 93 H HN 0.678 nan 8.280 nan 0.000 0.961 94 Y N 1.444 121.760 120.300 0.028 0.000 2.320 94 Y HA 0.497 5.049 4.550 0.003 0.000 0.324 94 Y C 0.374 176.187 175.900 -0.146 0.000 1.190 94 Y CA 0.350 58.390 58.100 -0.100 0.000 1.215 94 Y CB 1.688 40.090 38.460 -0.097 0.000 1.221 94 Y HN 0.634 nan 8.280 nan 0.000 0.486 95 G N 5.404 113.550 108.800 -1.091 0.000 2.753 95 G HA2 0.372 4.334 3.960 0.003 0.000 0.295 95 G HA3 0.372 4.334 3.960 0.003 0.000 0.295 95 G C -2.169 172.104 174.900 -1.044 0.000 1.437 95 G CA -1.013 43.581 45.100 -0.843 0.000 1.094 95 G HN 0.623 nan 8.290 nan 0.000 0.540 96 K N 1.143 121.085 120.400 -0.763 0.000 2.203 96 K HA 0.756 5.078 4.320 0.003 0.000 0.251 96 K C -0.999 175.152 176.600 -0.748 0.000 0.944 96 K CA -0.657 55.171 56.287 -0.764 0.000 0.829 96 K CB 2.251 34.314 32.500 -0.728 0.000 1.125 96 K HN 0.264 nan 8.250 nan 0.000 0.430 97 V N 3.678 123.114 119.914 -0.796 0.000 2.531 97 V HA 0.442 4.564 4.120 0.003 0.000 0.301 97 V C -1.025 174.756 176.094 -0.522 0.000 1.034 97 V CA -0.875 61.180 62.300 -0.409 0.000 0.865 97 V CB 1.462 33.225 31.823 -0.099 0.000 0.995 97 V HN 0.732 nan 8.190 nan 0.000 0.424 98 W N 3.355 124.685 121.300 0.050 0.000 2.471 98 W HA 0.528 5.190 4.660 0.003 0.000 0.318 98 W C -0.779 175.814 176.519 0.124 0.000 1.034 98 W CA -0.727 56.626 57.345 0.015 0.000 1.224 98 W CB 2.162 31.607 29.460 -0.025 0.000 1.335 98 W HN 0.297 nan 8.180 nan 0.000 0.452 99 V N 4.143 124.210 119.914 0.255 0.000 2.299 99 V HA 0.012 4.134 4.120 0.003 0.000 0.255 99 V C 0.179 176.401 176.094 0.213 0.000 1.100 99 V CA -0.375 62.059 62.300 0.224 0.000 0.938 99 V CB -0.646 31.288 31.823 0.186 0.000 1.139 99 V HN 0.720 nan 8.190 nan 0.000 0.490 100 N N 4.760 123.607 118.700 0.245 0.000 2.681 100 N HA -0.228 4.514 4.740 0.003 0.000 0.259 100 N C 0.343 176.003 175.510 0.249 0.000 1.066 100 N CA 0.792 53.971 53.050 0.214 0.000 0.717 100 N CB -1.127 37.440 38.487 0.135 0.000 0.885 100 N HN 0.985 nan 8.380 nan 0.000 0.547 101 N N -2.236 116.705 118.700 0.401 0.000 2.782 101 N HA -0.286 4.456 4.740 0.003 0.000 0.251 101 N C -0.701 174.978 175.510 0.283 0.000 1.101 101 N CA 0.823 54.151 53.050 0.464 0.000 0.764 101 N CB -0.441 38.230 38.487 0.307 0.000 1.122 101 N HN 0.615 nan 8.380 nan 0.000 0.561 102 Q N 1.396 121.318 119.800 0.203 0.000 2.303 102 Q HA 0.292 4.634 4.340 0.003 0.000 0.267 102 Q C -1.160 174.803 176.000 -0.062 0.000 1.011 102 Q CA -0.589 55.195 55.803 -0.032 0.000 0.740 102 Q CB 1.194 29.750 28.738 -0.304 0.000 1.250 102 Q HN 0.268 nan 8.270 nan 0.000 0.458 103 E N 3.507 123.616 120.200 -0.152 0.000 2.316 103 E HA 0.396 4.748 4.350 0.003 0.000 0.275 103 E C -0.560 175.839 176.600 -0.335 0.000 1.029 103 E CA -0.372 55.733 56.400 -0.491 0.000 0.871 103 E CB 0.780 30.127 29.700 -0.588 0.000 1.022 103 E HN 0.535 nan 8.360 nan 0.000 0.418 107 H N 1.855 120.433 119.070 -0.820 0.000 2.954 107 H HA 0.268 4.825 4.556 0.003 0.000 0.361 107 H C -0.624 174.426 175.328 -0.464 0.000 1.122 107 H CA -0.359 55.226 56.048 -0.772 0.000 1.217 107 H CB 1.948 30.743 29.762 -1.612 0.000 1.776 107 H HN 0.350 nan 8.280 nan 0.000 0.533 108 Q N 2.765 122.202 119.800 -0.605 0.000 2.204 108 Q HA 0.347 4.689 4.340 0.003 0.000 0.209 108 Q C -0.520 175.409 176.000 -0.118 0.000 0.861 108 Q CA 0.246 55.906 55.803 -0.238 0.000 0.971 108 Q CB 0.570 29.256 28.738 -0.087 0.000 1.095 108 Q HN 0.704 nan 8.270 nan 0.000 0.486 109 G N -2.130 106.629 108.800 -0.068 0.000 2.638 109 G HA2 0.507 4.469 3.960 0.003 0.000 0.302 109 G HA3 0.507 4.469 3.960 0.003 0.000 0.302 109 G C 0.181 175.231 174.900 0.250 0.000 1.365 109 G CA -0.499 44.705 45.100 0.173 0.000 0.987 109 G HN 0.095 nan 8.290 nan 0.000 0.495 110 G N -0.732 108.156 108.800 0.147 0.000 2.939 110 G HA2 0.173 4.135 3.960 0.003 0.000 0.210 110 G HA3 0.173 4.135 3.960 0.003 0.000 0.210 110 G C 0.427 174.999 174.900 -0.547 0.000 1.160 110 G CA 0.406 45.304 45.100 -0.337 0.000 0.770 110 G HN 0.548 nan 8.290 nan 0.000 0.543 111 Y N 0.504 120.929 120.300 0.209 0.000 2.563 111 Y HA 0.241 4.793 4.550 0.003 0.000 0.250 111 Y C 1.013 177.035 175.900 0.204 0.000 1.126 111 Y CA -0.243 57.984 58.100 0.211 0.000 1.231 111 Y CB 0.548 39.169 38.460 0.269 0.000 1.288 111 Y HN 0.113 nan 8.280 nan 0.000 0.537 112 T N -1.776 112.961 114.554 0.306 0.000 2.908 112 T HA 0.588 4.940 4.350 0.003 0.000 0.290 112 T C -3.088 171.690 174.700 0.130 0.000 1.034 112 T CA -2.771 59.466 62.100 0.230 0.000 1.010 112 T CB 2.479 71.503 68.868 0.260 0.000 1.068 112 T HN -0.327 nan 8.240 nan 0.000 0.481 113 P HA 0.480 nan 4.420 nan 0.000 0.274 113 P C -0.995 176.339 177.300 0.055 0.000 1.231 113 P CA -0.595 62.516 63.100 0.019 0.000 0.790 113 P CB 0.147 31.852 31.700 0.008 0.000 0.951 114 F N -1.048 118.807 119.950 -0.159 0.000 2.578 114 F HA 0.759 5.288 4.527 0.003 0.000 0.311 114 F C -0.334 175.512 175.800 0.077 0.000 1.094 114 F CA -1.116 56.827 58.000 -0.095 0.000 0.923 114 F CB 2.050 40.898 39.000 -0.254 0.000 1.230 114 F HN 0.338 nan 8.300 nan 0.000 0.450 115 E N 2.145 122.451 120.200 0.176 0.000 2.429 115 E HA 0.891 5.243 4.350 0.003 0.000 0.276 115 E C -1.938 174.770 176.600 0.181 0.000 0.953 115 E CA -1.667 54.823 56.400 0.150 0.000 0.787 115 E CB 2.433 32.245 29.700 0.185 0.000 1.307 115 E HN 1.101 nan 8.360 nan 0.000 0.458 116 A N 1.361 124.265 122.820 0.140 0.000 2.517 116 A HA 0.347 4.669 4.320 0.003 0.000 0.297 116 A C -1.549 176.063 177.584 0.047 0.000 1.050 116 A CA -0.817 51.291 52.037 0.118 0.000 0.694 116 A CB 1.776 20.862 19.000 0.144 0.000 1.277 116 A HN 0.667 nan 8.150 nan 0.000 0.400 117 D N 2.133 122.540 120.400 0.012 0.000 2.363 117 D HA 0.208 4.850 4.640 0.003 0.000 0.263 117 D C 0.992 177.269 176.300 -0.039 0.000 1.258 117 D CA 0.672 54.622 54.000 -0.084 0.000 0.907 117 D CB 0.981 41.719 40.800 -0.103 0.000 1.107 117 D HN 0.815 nan 8.370 nan 0.000 0.495 118 V N 1.433 121.319 119.914 -0.047 0.000 3.376 118 V HA 0.102 4.224 4.120 0.003 0.000 0.313 118 V C 1.581 177.613 176.094 -0.104 0.000 1.393 118 V CA 0.111 62.435 62.300 0.041 0.000 1.125 118 V CB -0.274 31.633 31.823 0.140 0.000 1.037 118 V HN 0.410 nan 8.190 nan 0.000 0.440 119 T N 2.280 116.716 114.554 -0.197 0.000 2.635 119 T HA -0.093 4.259 4.350 0.003 0.000 0.267 119 T C -0.200 174.355 174.700 -0.242 0.000 1.040 119 T CA 2.669 64.655 62.100 -0.189 0.000 1.156 119 T CB -1.297 67.450 68.868 -0.202 0.000 0.863 119 T HN 0.550 nan 8.240 nan 0.000 0.430 120 P HA 0.026 nan 4.420 nan 0.000 0.239 120 P C 0.020 177.088 177.300 -0.386 0.000 1.184 120 P CA 0.814 63.614 63.100 -0.499 0.000 0.760 120 P CB -0.155 31.114 31.700 -0.719 0.000 0.884 121 Y N -2.903 117.415 120.300 0.029 0.000 2.500 121 Y HA 0.323 4.875 4.550 0.003 0.000 0.246 121 Y C 0.644 176.571 175.900 0.044 0.000 1.146 121 Y CA -0.806 57.320 58.100 0.043 0.000 1.230 121 Y CB 0.187 38.679 38.460 0.052 0.000 1.214 121 Y HN -0.313 nan 8.280 nan 0.000 0.526 122 V N 1.564 121.544 119.914 0.111 0.000 2.656 122 V HA 0.425 4.547 4.120 0.003 0.000 0.307 122 V C -1.024 175.105 176.094 0.059 0.000 1.051 122 V CA -0.916 61.437 62.300 0.089 0.000 0.893 122 V CB 2.463 34.344 31.823 0.096 0.000 0.999 122 V HN -0.126 nan 8.190 nan 0.000 0.426 123 I N 4.303 124.904 120.570 0.051 0.000 2.355 123 I HA 0.549 4.721 4.170 0.003 0.000 0.288 123 I C 0.700 176.845 176.117 0.047 0.000 0.999 123 I CA -0.388 60.938 61.300 0.044 0.000 1.163 123 I CB 1.553 39.575 38.000 0.036 0.000 1.316 123 I HN 0.704 nan 8.210 nan 0.000 0.454 124 A N 5.007 127.866 122.820 0.065 0.000 2.537 124 A HA 0.479 4.801 4.320 0.003 0.000 0.260 124 A C 1.236 178.850 177.584 0.049 0.000 1.082 124 A CA 0.905 52.984 52.037 0.070 0.000 0.765 124 A CB -0.810 18.259 19.000 0.116 0.000 1.019 124 A HN 1.404 nan 8.150 nan 0.000 0.507 125 G N 2.005 110.834 108.800 0.048 0.000 2.192 125 G HA2 -0.133 3.829 3.960 0.003 0.000 0.193 125 G HA3 -0.133 3.829 3.960 0.003 0.000 0.193 125 G C 0.231 175.244 174.900 0.189 0.000 0.999 125 G CA 0.150 45.308 45.100 0.097 0.000 0.659 125 G HN 0.681 nan 8.290 nan 0.000 0.503 126 K N 0.334 120.784 120.400 0.084 0.000 2.280 126 K HA 0.741 5.063 4.320 0.003 0.000 0.234 126 K C -0.431 175.971 176.600 -0.331 0.000 1.028 126 K CA -0.438 55.826 56.287 -0.038 0.000 0.882 126 K CB 1.603 34.080 32.500 -0.039 0.000 1.194 126 K HN 0.168 nan 8.250 nan 0.000 0.458 127 S N 0.791 116.145 115.700 -0.577 0.000 2.437 127 S HA 0.462 4.934 4.470 0.003 0.000 0.305 127 S C -0.603 173.793 174.600 -0.340 0.000 1.109 127 S CA -0.723 57.015 58.200 -0.770 0.000 1.099 127 S CB 0.364 62.919 63.200 -1.074 0.000 1.004 127 S HN 0.348 nan 8.310 nan 0.000 0.475 128 V N 3.402 123.171 119.914 -0.242 0.000 2.715 128 V HA 0.696 4.818 4.120 0.003 0.000 0.310 128 V C -0.219 175.833 176.094 -0.070 0.000 1.054 128 V CA -1.264 60.977 62.300 -0.100 0.000 0.928 128 V CB 1.583 33.390 31.823 -0.028 0.000 1.007 128 V HN 0.921 nan 8.190 nan 0.000 0.437 129 R N 3.415 123.915 120.500 0.001 0.000 2.198 129 R HA 0.598 4.940 4.340 0.003 0.000 0.339 129 R C -1.061 175.318 176.300 0.132 0.000 1.020 129 R CA -0.526 55.599 56.100 0.041 0.000 0.864 129 R CB 0.656 30.994 30.300 0.063 0.000 1.105 129 R HN 0.882 nan 8.270 nan 0.000 0.463 130 I N 4.461 125.101 120.570 0.117 0.000 2.307 130 I HA 0.189 4.361 4.170 0.003 0.000 0.289 130 I C -0.320 176.032 176.117 0.393 0.000 1.021 130 I CA -0.394 61.053 61.300 0.245 0.000 1.224 130 I CB 1.958 40.073 38.000 0.191 0.000 1.376 130 I HN 0.542 nan 8.210 nan 0.000 0.470 131 T N 5.976 120.854 114.554 0.540 0.000 2.770 131 T HA 0.459 4.811 4.350 0.003 0.000 0.283 131 T C -0.160 174.987 174.700 0.745 0.000 0.988 131 T CA -0.461 62.056 62.100 0.694 0.000 0.957 131 T CB 1.799 71.128 68.868 0.768 0.000 0.930 131 T HN 0.156 nan 8.240 nan 0.000 0.443 132 V N 2.555 122.865 119.914 0.660 0.000 2.459 132 V HA 0.453 4.575 4.120 0.003 0.000 0.295 132 V C 0.240 176.481 176.094 0.246 0.000 1.029 132 V CA -1.047 61.475 62.300 0.370 0.000 0.874 132 V CB 1.493 33.438 31.823 0.203 0.000 0.985 132 V HN 1.089 nan 8.190 nan 0.000 0.438 133 C N 6.689 125.965 119.300 -0.040 0.000 2.281 133 C HA 0.807 5.269 4.460 0.003 0.000 0.325 133 C C -0.195 174.649 174.990 -0.242 0.000 1.282 133 C CA -0.172 58.540 59.018 -0.510 0.000 1.640 133 C CB -0.136 27.117 27.740 -0.812 0.000 2.288 133 C HN 0.721 nan 8.230 nan 0.000 0.507 134 V N 6.503 126.344 119.914 -0.122 0.000 2.495 134 V HA 0.480 4.603 4.120 0.003 0.000 0.298 134 V C -0.198 175.973 176.094 0.128 0.000 1.031 134 V CA -0.384 61.935 62.300 0.032 0.000 0.871 134 V CB 1.766 33.676 31.823 0.145 0.000 0.988 134 V HN 0.914 nan 8.190 nan 0.000 0.432 135 N N 2.680 121.509 118.700 0.215 0.000 2.342 135 N HA 0.426 5.168 4.740 0.003 0.000 0.293 135 N C -0.010 175.636 175.510 0.227 0.000 1.026 135 N CA -0.608 52.562 53.050 0.199 0.000 0.857 135 N CB 1.312 39.881 38.487 0.137 0.000 1.256 135 N HN 0.721 nan 8.380 nan 0.000 0.484 136 N N 1.700 120.533 118.700 0.223 0.000 2.401 136 N HA 0.148 4.890 4.740 0.003 0.000 0.264 136 N C -1.069 174.516 175.510 0.124 0.000 1.238 136 N CA -0.280 52.951 53.050 0.302 0.000 0.889 136 N CB 0.087 38.772 38.487 0.331 0.000 1.196 136 N HN 0.555 nan 8.380 nan 0.000 0.511 137 E N 0.486 120.681 120.200 -0.008 0.000 2.242 137 E HA 0.464 4.816 4.350 0.003 0.000 0.275 137 E C -0.550 175.904 176.600 -0.244 0.000 1.002 137 E CA -0.705 55.617 56.400 -0.130 0.000 0.841 137 E CB 1.929 31.554 29.700 -0.125 0.000 1.109 137 E HN 0.174 nan 8.360 nan 0.000 0.394 138 L N 2.574 123.625 121.223 -0.287 0.000 2.342 138 L HA 0.496 4.838 4.340 0.003 0.000 0.271 138 L C -0.264 176.423 176.870 -0.304 0.000 1.008 138 L CA -0.917 53.717 54.840 -0.344 0.000 0.818 138 L CB 1.345 43.161 42.059 -0.405 0.000 1.296 138 L HN 0.641 nan 8.230 nan 0.000 0.427 139 N N -0.764 117.767 118.700 -0.282 0.000 3.278 139 N HA 0.248 4.990 4.740 0.003 0.000 0.307 139 N C -0.446 174.908 175.510 -0.259 0.000 1.551 139 N CA -0.939 51.949 53.050 -0.269 0.000 0.794 139 N CB 0.303 38.717 38.487 -0.122 0.000 1.770 139 N HN 0.511 nan 8.380 nan 0.000 0.612 140 W N -1.013 120.245 121.300 -0.070 0.000 2.848 140 W HA 0.081 4.744 4.660 0.004 0.000 0.241 140 W C 0.743 177.212 176.519 -0.083 0.000 1.289 140 W CA 0.229 57.522 57.345 -0.086 0.000 1.396 140 W CB 0.211 29.628 29.460 -0.073 0.000 1.138 140 W HN 0.524 nan 8.180 nan 0.000 0.677 141 Q N -1.659 118.209 119.800 0.112 0.000 2.164 141 Q HA 0.134 4.476 4.340 0.003 0.000 0.226 141 Q C 0.656 176.681 176.000 0.042 0.000 0.813 141 Q CA 0.234 56.093 55.803 0.093 0.000 0.978 141 Q CB 0.956 29.739 28.738 0.074 0.000 1.149 141 Q HN -0.196 nan 8.270 nan 0.000 0.489 142 T N -0.147 114.393 114.554 -0.024 0.000 2.918 142 T HA 0.328 4.680 4.350 0.003 0.000 0.283 142 T C 0.217 174.912 174.700 -0.009 0.000 1.001 142 T CA -0.366 61.703 62.100 -0.051 0.000 1.041 142 T CB 0.437 69.215 68.868 -0.151 0.000 1.028 142 T HN 0.052 nan 8.240 nan 0.000 0.511 143 I N 4.928 125.524 120.570 0.043 0.000 3.731 143 I HA 0.289 4.461 4.170 0.003 0.000 0.341 143 I C -2.386 173.829 176.117 0.163 0.000 1.532 143 I CA -1.884 59.491 61.300 0.125 0.000 1.163 143 I CB -0.336 37.741 38.000 0.129 0.000 1.339 143 I HN 0.314 nan 8.210 nan 0.000 0.449 144 P HA 0.440 nan 4.420 nan 0.000 0.308 144 P C -2.608 174.655 177.300 -0.061 0.000 1.457 144 P CA -1.957 61.190 63.100 0.078 0.000 1.041 144 P CB 1.738 33.424 31.700 -0.025 0.000 1.101 145 P HA 0.345 nan 4.420 nan 0.000 0.270 145 P C 0.273 177.281 177.300 -0.487 0.000 1.227 145 P CA 0.498 63.387 63.100 -0.352 0.000 0.788 145 P CB 0.482 31.893 31.700 -0.481 0.000 0.926 149 I N 5.521 126.051 120.570 -0.068 0.000 2.392 149 I HA 0.700 4.872 4.170 0.003 0.000 0.295 149 I C 0.222 176.318 176.117 -0.036 0.000 0.985 149 I CA -0.308 60.968 61.300 -0.041 0.000 1.221 149 I CB 2.075 40.054 38.000 -0.035 0.000 1.366 149 I HN 0.823 nan 8.210 nan 0.000 0.467 150 T N 3.064 117.604 114.554 -0.023 0.000 2.847 150 T HA 0.391 4.743 4.350 0.003 0.000 0.291 150 T C -0.553 174.142 174.700 -0.009 0.000 0.998 150 T CA -0.924 61.165 62.100 -0.019 0.000 0.967 150 T CB 0.607 69.462 68.868 -0.022 0.000 0.954 150 T HN 0.644 nan 8.240 nan 0.000 0.441 151 D N 2.874 123.271 120.400 -0.005 0.000 2.414 151 D HA 0.138 4.780 4.640 0.003 0.000 0.259 151 D C 1.293 177.594 176.300 0.002 0.000 1.269 151 D CA -0.495 53.505 54.000 0.000 0.000 1.028 151 D CB 0.464 41.267 40.800 0.003 0.000 1.093 151 D HN 0.706 nan 8.370 nan 0.000 0.545 152 E N -1.061 119.142 120.200 0.004 0.000 2.396 152 E HA -0.208 4.144 4.350 0.003 0.000 0.200 152 E C 0.734 177.338 176.600 0.006 0.000 1.023 152 E CA 0.780 57.183 56.400 0.005 0.000 0.857 152 E CB -0.488 29.216 29.700 0.006 0.000 0.775 152 E HN 0.302 nan 8.360 nan 0.000 0.525 153 N N -0.168 118.536 118.700 0.008 0.000 2.280 153 N HA 0.051 4.793 4.740 0.003 0.000 0.192 153 N C 1.139 176.655 175.510 0.010 0.000 1.109 153 N CA 0.830 53.886 53.050 0.010 0.000 0.855 153 N CB 1.371 39.867 38.487 0.014 0.000 0.974 153 N HN 0.417 nan 8.380 nan 0.000 0.482 154 G N 1.114 109.917 108.800 0.005 0.000 2.241 154 G HA2 -0.280 3.682 3.960 0.003 0.000 0.244 154 G HA3 -0.280 3.682 3.960 0.003 0.000 0.244 154 G C 0.280 175.180 174.900 0.000 0.000 0.998 154 G CA -0.055 45.046 45.100 0.002 0.000 0.621 154 G HN 0.282 nan 8.290 nan 0.000 0.519 155 K N 2.032 122.436 120.400 0.007 0.000 2.395 155 K HA 0.170 4.492 4.320 0.003 0.000 0.283 155 K C 0.752 177.345 176.600 -0.011 0.000 1.068 155 K CA 0.283 56.574 56.287 0.007 0.000 1.039 155 K CB 0.066 32.579 32.500 0.022 0.000 0.924 155 K HN 0.477 nan 8.250 nan 0.000 0.468 156 K N 3.174 123.554 120.400 -0.032 0.000 2.149 156 K HA 0.141 4.463 4.320 0.003 0.000 0.245 156 K C -0.136 176.432 176.600 -0.053 0.000 1.024 156 K CA -0.002 56.251 56.287 -0.056 0.000 0.899 156 K CB 0.527 32.971 32.500 -0.094 0.000 1.038 156 K HN 0.465 nan 8.250 nan 0.000 0.496 157 K N 1.448 121.812 120.400 -0.060 0.000 2.569 157 K HA 0.071 4.393 4.320 0.003 0.000 0.259 157 K C -1.886 174.674 176.600 -0.067 0.000 0.932 157 K CA -0.574 55.685 56.287 -0.048 0.000 0.833 157 K CB 1.757 34.240 32.500 -0.028 0.000 1.340 157 K HN 0.385 nan 8.250 nan 0.000 0.429 158 Q N 1.913 121.677 119.800 -0.060 0.000 2.257 158 Q HA 0.436 4.778 4.340 0.003 0.000 0.255 158 Q C -1.366 174.602 176.000 -0.053 0.000 0.920 158 Q CA -0.190 55.575 55.803 -0.063 0.000 0.927 158 Q CB 1.641 30.346 28.738 -0.055 0.000 1.229 158 Q HN 0.534 nan 8.270 nan 0.000 0.433 159 S N 3.738 119.361 115.700 -0.128 0.000 2.521 159 S HA 0.842 5.314 4.470 0.003 0.000 0.295 159 S C -1.166 173.179 174.600 -0.425 0.000 1.098 159 S CA -0.596 57.432 58.200 -0.287 0.000 0.999 159 S CB 0.649 63.701 63.200 -0.247 0.000 1.034 159 S HN 0.611 nan 8.310 nan 0.000 0.483 160 Y N -0.575 119.283 120.300 -0.737 0.000 2.677 160 Y HA 0.772 5.324 4.550 0.002 0.000 0.334 160 Y C -0.591 174.696 175.900 -1.022 0.000 1.154 160 Y CA -1.652 55.761 58.100 -1.145 0.000 1.070 160 Y CB 0.595 38.475 38.460 -0.967 0.000 1.294 160 Y HN 0.438 nan 8.280 nan 0.000 0.475 161 F N 0.233 120.069 119.950 -0.189 0.000 2.688 161 F HA 0.241 4.770 4.527 0.003 0.000 0.310 161 F C 0.556 176.332 175.800 -0.040 0.000 1.098 161 F CA -0.910 57.012 58.000 -0.131 0.000 1.228 161 F CB -0.350 38.620 39.000 -0.050 0.000 1.042 161 F HN 0.537 nan 8.300 nan 0.000 0.557 162 H N -1.605 117.498 119.070 0.055 0.000 2.544 162 H HA 0.341 4.899 4.556 0.003 0.000 0.342 162 H C 0.169 175.495 175.328 -0.003 0.000 1.185 162 H CA -0.588 55.460 56.048 0.001 0.000 1.264 162 H CB 1.450 31.099 29.762 -0.189 0.000 1.607 162 H HN -0.102 nan 8.280 nan 0.000 0.550 163 D N 0.901 121.461 120.400 0.266 0.000 2.120 163 D HA -0.038 4.604 4.640 0.003 0.000 0.202 163 D C 0.595 177.176 176.300 0.468 0.000 0.972 163 D CA 0.403 54.632 54.000 0.381 0.000 0.837 163 D CB -0.131 41.074 40.800 0.675 0.000 0.989 163 D HN 0.460 nan 8.370 nan 0.000 0.469 164 F N -0.138 120.215 119.950 0.672 0.000 2.496 164 F HA 0.229 4.757 4.527 0.001 0.000 0.344 164 F C 0.381 176.502 175.800 0.534 0.000 1.155 164 F CA -1.368 56.968 58.000 0.559 0.000 1.302 164 F CB -0.207 38.930 39.000 0.229 0.000 1.159 164 F HN -0.217 nan 8.300 nan 0.000 0.595 165 F N 2.437 122.630 119.950 0.404 0.000 2.506 165 F HA 0.115 4.647 4.527 0.008 0.000 0.351 165 F C 0.855 176.688 175.800 0.055 0.000 1.136 165 F CA -0.273 57.809 58.000 0.136 0.000 1.298 165 F CB 0.317 39.217 39.000 -0.166 0.000 1.145 165 F HN 0.644 nan 8.300 nan 0.000 0.593 166 N N 4.712 122.880 118.700 -0.886 0.000 3.254 166 N HA 0.023 4.765 4.740 0.003 0.000 0.308 166 N C -1.351 173.921 175.510 -0.397 0.000 1.281 166 N CA -0.043 52.626 53.050 -0.636 0.000 1.212 166 N CB -0.839 37.061 38.487 -0.978 0.000 1.478 166 N HN 0.401 nan 8.380 nan 0.000 0.548 167 Y N 0.595 120.939 120.300 0.073 0.000 2.497 167 Y HA 0.326 4.877 4.550 0.001 0.000 0.334 167 Y C 0.979 176.913 175.900 0.058 0.000 1.199 167 Y CA 0.082 58.274 58.100 0.154 0.000 1.425 167 Y CB 0.657 39.224 38.460 0.179 0.000 1.291 167 Y HN 0.346 nan 8.280 nan 0.000 0.562 168 A N 1.217 124.089 122.820 0.086 0.000 2.524 168 A HA 0.932 5.254 4.320 0.003 0.000 0.286 168 A C 0.028 177.571 177.584 -0.069 0.000 1.203 168 A CA -0.194 51.800 52.037 -0.073 0.000 0.736 168 A CB 1.338 20.402 19.000 0.107 0.000 1.322 168 A HN 1.440 nan 8.150 nan 0.000 0.424 169 G N -1.358 107.445 108.800 0.005 0.000 2.434 169 G HA2 0.173 4.135 3.960 0.003 0.000 0.671 169 G HA3 0.173 4.135 3.960 0.003 0.000 0.671 169 G C -0.666 173.999 174.900 -0.392 0.000 1.280 169 G CA -0.431 44.763 45.100 0.156 0.000 0.975 169 G HN 1.208 nan 8.290 nan 0.000 0.510 170 I N 1.468 121.784 120.570 -0.424 0.000 2.293 170 I HA 0.193 4.365 4.170 0.003 0.000 0.299 170 I C 1.284 177.269 176.117 -0.219 0.000 1.153 170 I CA -0.116 60.931 61.300 -0.422 0.000 1.302 170 I CB 0.050 37.697 38.000 -0.588 0.000 1.460 170 I HN 0.608 nan 8.210 nan 0.000 0.552 171 H N 4.771 123.773 119.070 -0.114 0.000 2.547 171 H HA 0.166 4.724 4.556 0.004 0.000 0.272 171 H C 0.678 175.990 175.328 -0.027 0.000 0.989 171 H CA 0.375 56.378 56.048 -0.075 0.000 1.214 171 H CB 0.363 30.072 29.762 -0.089 0.000 1.389 171 H HN 0.518 nan 8.280 nan 0.000 0.577 172 R N -0.569 119.964 120.500 0.055 0.000 2.947 172 R HA 0.337 4.679 4.340 0.003 0.000 0.253 172 R C -0.545 175.737 176.300 -0.030 0.000 1.208 172 R CA -0.863 55.254 56.100 0.028 0.000 1.012 172 R CB 1.482 31.782 30.300 0.001 0.000 1.267 172 R HN -0.056 nan 8.270 nan 0.000 0.473 173 S N 0.793 116.463 115.700 -0.049 0.000 2.560 173 S HA 0.192 4.664 4.470 0.003 0.000 0.284 173 S C 0.253 174.776 174.600 -0.128 0.000 1.327 173 S CA -0.714 57.450 58.200 -0.061 0.000 1.055 173 S CB 0.765 63.931 63.200 -0.057 0.000 0.868 173 S HN 0.405 nan 8.310 nan 0.000 0.506 177 Y N -0.339 119.995 120.300 0.057 0.000 2.588 177 Y HA 0.846 5.398 4.550 0.004 0.000 0.343 177 Y C -0.696 174.925 175.900 -0.464 0.000 1.065 177 Y CA -0.768 57.251 58.100 -0.136 0.000 1.038 177 Y CB 2.034 40.453 38.460 -0.068 0.000 1.297 177 Y HN 0.455 nan 8.280 nan 0.000 0.467 178 T N 1.972 116.144 114.554 -0.636 0.000 2.895 178 T HA 0.639 4.991 4.350 0.003 0.000 0.283 178 T C -1.061 173.343 174.700 -0.493 0.000 1.014 178 T CA -0.383 61.211 62.100 -0.844 0.000 1.037 178 T CB 1.597 69.763 68.868 -1.170 0.000 1.006 178 T HN 0.801 nan 8.240 nan 0.000 0.468 179 T N 2.938 117.177 114.554 -0.525 0.000 2.889 179 T HA 0.564 4.916 4.350 0.003 0.000 0.315 179 T C -2.829 171.662 174.700 -0.349 0.000 1.291 179 T CA -1.474 60.413 62.100 -0.355 0.000 1.028 179 T CB 1.669 70.305 68.868 -0.386 0.000 1.235 179 T HN 0.215 nan 8.240 nan 0.000 0.491 180 P HA 0.325 nan 4.420 nan 0.000 0.272 180 P C 0.140 177.385 177.300 -0.091 0.000 1.230 180 P CA -0.158 62.878 63.100 -0.106 0.000 0.788 180 P CB 0.431 32.128 31.700 -0.005 0.000 0.949 181 N N -1.546 117.128 118.700 -0.044 0.000 2.443 181 N HA -0.055 4.687 4.740 0.003 0.000 0.184 181 N C -0.073 175.631 175.510 0.324 0.000 1.037 181 N CA 0.974 54.052 53.050 0.047 0.000 0.896 181 N CB -0.262 38.231 38.487 0.009 0.000 0.959 181 N HN 0.354 nan 8.380 nan 0.000 0.442 182 T N 1.728 116.443 114.554 0.268 0.000 2.758 182 T HA 0.341 4.693 4.350 0.003 0.000 0.285 182 T C -1.132 173.763 174.700 0.324 0.000 0.981 182 T CA -0.637 61.609 62.100 0.243 0.000 0.965 182 T CB 0.543 69.459 68.868 0.079 0.000 0.927 182 T HN 0.212 nan 8.240 nan 0.000 0.448 183 W N 1.824 123.079 121.300 -0.075 0.000 3.573 183 W HA 0.517 5.179 4.660 0.003 0.000 0.306 183 W C -1.442 175.021 176.519 -0.093 0.000 1.227 183 W CA -1.376 55.928 57.345 -0.069 0.000 1.212 183 W CB -0.406 29.012 29.460 -0.070 0.000 1.331 183 W HN 0.180 nan 8.180 nan 0.000 0.524 184 V N 3.912 123.812 119.914 -0.023 0.000 2.599 184 V HA -0.032 4.090 4.120 0.003 0.000 0.300 184 V C 0.980 176.953 176.094 -0.201 0.000 1.034 184 V CA 1.346 63.536 62.300 -0.183 0.000 1.115 184 V CB 0.770 32.531 31.823 -0.103 0.000 0.934 184 V HN 0.686 nan 8.190 nan 0.000 0.485 185 D N 1.579 121.729 120.400 -0.417 0.000 2.516 185 D HA 0.137 4.780 4.640 0.003 0.000 0.241 185 D C -0.245 175.907 176.300 -0.248 0.000 1.246 185 D CA -0.073 53.732 54.000 -0.325 0.000 0.808 185 D CB 0.805 41.155 40.800 -0.750 0.000 1.147 185 D HN 0.522 nan 8.370 nan 0.000 0.527 186 D N -0.008 120.219 120.400 -0.287 0.000 2.836 186 D HA 0.440 5.082 4.640 0.003 0.000 0.215 186 D C -1.159 175.024 176.300 -0.195 0.000 1.255 186 D CA -0.320 53.614 54.000 -0.110 0.000 0.822 186 D CB 1.732 42.629 40.800 0.161 0.000 1.656 186 D HN 0.079 nan 8.370 nan 0.000 0.511 187 I N 0.868 121.425 120.570 -0.021 0.000 2.934 187 I HA 0.597 4.769 4.170 0.003 0.000 0.306 187 I C -0.474 175.827 176.117 0.306 0.000 1.110 187 I CA -0.724 60.599 61.300 0.037 0.000 1.019 187 I CB 2.757 40.727 38.000 -0.050 0.000 1.227 187 I HN 0.153 nan 8.210 nan 0.000 0.434 188 T N 2.976 117.771 114.554 0.401 0.000 3.237 188 T HA 0.434 4.786 4.350 0.003 0.000 0.319 188 T C -1.074 173.735 174.700 0.180 0.000 1.037 188 T CA -0.387 61.895 62.100 0.302 0.000 1.048 188 T CB 1.954 70.991 68.868 0.282 0.000 1.081 188 T HN 0.235 nan 8.240 nan 0.000 0.455 189 V N 4.002 123.956 119.914 0.068 0.000 2.444 189 V HA 0.579 4.701 4.120 0.003 0.000 0.294 189 V C -0.265 175.797 176.094 -0.053 0.000 1.022 189 V CA -0.739 61.571 62.300 0.016 0.000 0.850 189 V CB 1.897 33.719 31.823 -0.002 0.000 0.992 189 V HN 0.699 nan 8.190 nan 0.000 0.426 190 V N 3.824 123.683 119.914 -0.092 0.000 2.398 190 V HA 0.439 4.561 4.120 0.003 0.000 0.286 190 V C 0.367 176.258 176.094 -0.339 0.000 1.026 190 V CA -0.258 61.907 62.300 -0.225 0.000 0.868 190 V CB 1.996 33.671 31.823 -0.247 0.000 0.982 190 V HN 0.909 nan 8.190 nan 0.000 0.443 191 T N 4.427 118.757 114.554 -0.372 0.000 2.837 191 T HA 0.544 4.896 4.350 0.003 0.000 0.285 191 T C -0.582 173.803 174.700 -0.525 0.000 0.984 191 T CA -0.161 61.735 62.100 -0.340 0.000 1.049 191 T CB 0.385 69.133 68.868 -0.201 0.000 0.947 191 T HN 0.749 nan 8.240 nan 0.000 0.472 192 H N 0.093 119.006 119.070 -0.262 0.000 2.670 192 H HA 0.778 5.336 4.556 0.004 0.000 0.361 192 H C -0.531 174.595 175.328 -0.336 0.000 1.169 192 H CA -0.797 54.993 56.048 -0.430 0.000 1.198 192 H CB 1.901 31.136 29.762 -0.879 0.000 1.700 192 H HN 0.438 nan 8.280 nan 0.000 0.542 193 V N 0.173 120.113 119.914 0.044 0.000 2.969 193 V HA 0.779 4.901 4.120 0.003 0.000 0.304 193 V C -1.543 174.895 176.094 0.574 0.000 1.192 193 V CA -0.551 61.933 62.300 0.306 0.000 0.962 193 V CB 1.819 33.727 31.823 0.142 0.000 1.045 193 V HN 0.975 nan 8.190 nan 0.000 0.428 194 A N 4.003 127.092 122.820 0.448 0.000 2.709 194 A HA 0.744 5.067 4.320 0.003 0.000 0.332 194 A C 0.059 177.705 177.584 0.103 0.000 1.241 194 A CA -0.279 51.893 52.037 0.225 0.000 0.782 194 A CB 0.583 19.626 19.000 0.071 0.000 1.109 194 A HN 1.499 nan 8.150 nan 0.000 0.472 195 Q N 1.577 121.439 119.800 0.104 0.000 2.463 195 Q HA -0.173 4.169 4.340 0.003 0.000 0.299 195 Q C -0.110 175.958 176.000 0.114 0.000 1.353 195 Q CA 1.528 57.381 55.803 0.082 0.000 0.828 195 Q CB -1.860 26.861 28.738 -0.028 0.000 1.157 195 Q HN 0.972 nan 8.270 nan 0.000 0.436 196 D N -3.733 116.771 120.400 0.174 0.000 2.837 196 D HA -0.251 4.391 4.640 0.003 0.000 0.230 196 D C 0.092 176.431 176.300 0.064 0.000 1.152 196 D CA 1.181 55.248 54.000 0.112 0.000 0.736 196 D CB -1.687 39.172 40.800 0.099 0.000 1.084 196 D HN 0.523 nan 8.370 nan 0.000 0.429 197 C N -0.442 118.894 119.300 0.060 0.000 3.308 197 C HA 0.392 4.854 4.460 0.003 0.000 0.360 197 C C 0.806 175.830 174.990 0.056 0.000 1.695 197 C CA -0.948 58.091 59.018 0.036 0.000 1.366 197 C CB 1.133 28.884 27.740 0.018 0.000 2.121 197 C HN 0.363 nan 8.230 nan 0.000 0.442 198 N N 1.038 119.764 118.700 0.043 0.000 2.357 198 N HA 0.228 4.970 4.740 0.003 0.000 0.257 198 N C -0.550 175.006 175.510 0.077 0.000 1.250 198 N CA 1.402 54.485 53.050 0.056 0.000 0.862 198 N CB 0.073 38.557 38.487 -0.005 0.000 1.066 198 N HN 0.682 nan 8.380 nan 0.000 0.468 199 H N 0.562 119.653 119.070 0.035 0.000 2.887 199 H HA 0.506 5.065 4.556 0.004 0.000 0.290 199 H C -1.282 174.070 175.328 0.041 0.000 1.429 199 H CA -0.367 55.705 56.048 0.040 0.000 1.137 199 H CB 0.520 30.329 29.762 0.079 0.000 1.824 199 H HN 0.578 nan 8.280 nan 0.000 0.520 200 A N 0.542 123.676 122.820 0.524 0.000 2.322 200 A HA 0.535 4.857 4.320 0.003 0.000 0.269 200 A C -0.423 177.206 177.584 0.075 0.000 1.094 200 A CA -0.022 52.134 52.037 0.199 0.000 0.807 200 A CB 0.182 19.344 19.000 0.270 0.000 1.047 200 A HN 0.493 nan 8.150 nan 0.000 0.487 201 S N 1.197 116.918 115.700 0.035 0.000 2.474 201 S HA 0.423 4.895 4.470 0.003 0.000 0.320 201 S C 0.054 174.676 174.600 0.036 0.000 1.067 201 S CA -0.489 57.706 58.200 -0.007 0.000 1.127 201 S CB 0.526 63.698 63.200 -0.047 0.000 0.971 201 S HN 1.433 nan 8.310 nan 0.000 0.472 202 V N 1.016 120.971 119.914 0.068 0.000 2.763 202 V HA 0.414 4.536 4.120 0.003 0.000 0.306 202 V C -0.272 175.864 176.094 0.070 0.000 1.059 202 V CA -0.303 62.051 62.300 0.090 0.000 1.138 202 V CB 0.344 32.246 31.823 0.130 0.000 0.940 202 V HN 0.838 nan 8.190 nan 0.000 0.489 203 D N 4.066 124.520 120.400 0.091 0.000 2.457 203 D HA 0.557 5.200 4.640 0.003 0.000 0.240 203 D C -1.084 175.330 176.300 0.190 0.000 1.041 203 D CA -0.672 53.394 54.000 0.110 0.000 0.861 203 D CB 1.634 42.468 40.800 0.058 0.000 1.394 203 D HN 0.983 nan 8.370 nan 0.000 0.473 204 W N 2.346 123.634 121.300 -0.020 0.000 2.884 204 W HA 0.445 5.107 4.660 0.003 0.000 0.336 204 W C -1.928 174.571 176.519 -0.032 0.000 1.038 204 W CA -0.708 56.624 57.345 -0.021 0.000 1.247 204 W CB 1.660 31.110 29.460 -0.016 0.000 1.351 204 W HN 0.511 nan 8.180 nan 0.000 0.446 205 Q N 4.950 124.361 119.800 -0.648 0.000 2.321 205 Q HA 0.622 4.965 4.340 0.003 0.000 0.270 205 Q C -2.226 173.271 176.000 -0.838 0.000 1.032 205 Q CA -0.662 54.755 55.803 -0.644 0.000 0.784 205 Q CB 2.188 30.734 28.738 -0.320 0.000 1.264 205 Q HN 0.348 nan 8.270 nan 0.000 0.448 206 V N 5.119 124.521 119.914 -0.854 0.000 2.328 206 V HA 0.436 4.558 4.120 0.003 0.000 0.278 206 V C -0.380 175.391 176.094 -0.537 0.000 1.021 206 V CA -0.698 61.206 62.300 -0.660 0.000 0.838 206 V CB 1.373 32.839 31.823 -0.594 0.000 0.999 206 V HN 0.757 nan 8.190 nan 0.000 0.447 207 V N 5.420 125.065 119.914 -0.449 0.000 2.743 207 V HA 0.722 4.844 4.120 0.003 0.000 0.301 207 V C 0.770 176.539 176.094 -0.542 0.000 1.057 207 V CA -0.184 61.851 62.300 -0.442 0.000 1.006 207 V CB 1.862 33.503 31.823 -0.304 0.000 1.024 207 V HN 0.954 nan 8.190 nan 0.000 0.473 208 A N 5.278 127.649 122.820 -0.749 0.000 2.923 208 A HA 0.344 4.666 4.320 0.003 0.000 0.306 208 A C 0.814 178.153 177.584 -0.409 0.000 1.542 208 A CA 0.270 51.824 52.037 -0.806 0.000 1.225 208 A CB -1.251 16.670 19.000 -1.798 0.000 1.147 208 A HN 1.238 nan 8.150 nan 0.000 0.542 209 N N 0.201 118.740 118.700 -0.269 0.000 2.740 209 N HA -0.160 4.582 4.740 0.003 0.000 0.248 209 N C 0.306 175.748 175.510 -0.113 0.000 1.062 209 N CA 0.754 53.712 53.050 -0.153 0.000 0.704 209 N CB -0.677 37.757 38.487 -0.089 0.000 0.968 209 N HN 0.950 nan 8.380 nan 0.000 0.547 210 G N -0.108 108.612 108.800 -0.134 0.000 2.694 210 G HA2 0.413 4.375 3.960 0.003 0.000 0.290 210 G HA3 0.413 4.375 3.960 0.003 0.000 0.290 210 G C -1.351 173.493 174.900 -0.094 0.000 1.386 210 G CA -0.520 44.524 45.100 -0.094 0.000 0.872 210 G HN 0.178 nan 8.290 nan 0.000 0.475 211 D N 0.568 120.928 120.400 -0.067 0.000 2.308 211 D HA 0.333 4.975 4.640 0.003 0.000 0.251 211 D C 0.429 176.690 176.300 -0.064 0.000 1.127 211 D CA 0.106 54.069 54.000 -0.062 0.000 0.876 211 D CB 2.068 42.843 40.800 -0.042 0.000 1.176 211 D HN 0.382 nan 8.370 nan 0.000 0.446 212 V N 0.427 120.296 119.914 -0.074 0.000 2.435 212 V HA 0.667 4.789 4.120 0.003 0.000 0.290 212 V C -0.198 175.868 176.094 -0.046 0.000 1.030 212 V CA -0.408 61.850 62.300 -0.070 0.000 0.881 212 V CB 1.735 33.496 31.823 -0.104 0.000 0.983 212 V HN 0.438 nan 8.190 nan 0.000 0.445 213 S N 4.107 119.789 115.700 -0.030 0.000 2.607 213 S HA 0.906 5.378 4.470 0.003 0.000 0.303 213 S C -1.078 173.518 174.600 -0.008 0.000 1.086 213 S CA -0.380 57.810 58.200 -0.016 0.000 0.995 213 S CB 1.925 65.119 63.200 -0.009 0.000 1.084 213 S HN 1.516 nan 8.310 nan 0.000 0.507 214 V N 2.094 122.008 119.914 0.000 0.000 3.087 214 V HA 0.723 4.845 4.120 0.003 0.000 0.306 214 V C -1.950 174.154 176.094 0.016 0.000 1.187 214 V CA -0.567 61.739 62.300 0.010 0.000 0.999 214 V CB 2.171 33.998 31.823 0.007 0.000 1.049 214 V HN 1.092 nan 8.190 nan 0.000 0.431 215 E N 4.297 124.512 120.200 0.025 0.000 2.363 215 E HA 0.556 4.908 4.350 0.003 0.000 0.281 215 E C -2.033 174.592 176.600 0.042 0.000 0.953 215 E CA -0.931 55.487 56.400 0.029 0.000 0.778 215 E CB 2.552 32.268 29.700 0.026 0.000 1.220 215 E HN 0.380 nan 8.360 nan 0.000 0.431 216 L N 1.940 123.194 121.223 0.051 0.000 2.296 216 L HA 0.519 4.861 4.340 0.003 0.000 0.286 216 L C -0.746 176.201 176.870 0.128 0.000 1.023 216 L CA -0.305 54.584 54.840 0.082 0.000 0.812 216 L CB 1.128 43.214 42.059 0.044 0.000 1.223 216 L HN 0.576 nan 8.230 nan 0.000 0.421 217 R N 2.816 123.413 120.500 0.162 0.000 2.670 217 R HA 0.397 4.739 4.340 0.003 0.000 0.289 217 R C -0.909 175.469 176.300 0.130 0.000 0.965 217 R CA -1.030 55.144 56.100 0.124 0.000 0.899 217 R CB 1.609 31.939 30.300 0.050 0.000 1.173 217 R HN 0.576 nan 8.270 nan 0.000 0.456 218 D N 0.764 121.190 120.400 0.043 0.000 2.349 218 D HA 0.028 4.670 4.640 0.003 0.000 0.239 218 D C 1.146 177.338 176.300 -0.180 0.000 1.315 218 D CA 0.270 54.198 54.000 -0.120 0.000 0.937 218 D CB 0.678 41.423 40.800 -0.091 0.000 1.133 218 D HN 0.621 nan 8.370 nan 0.000 0.489 219 A N 0.497 123.148 122.820 -0.281 0.000 1.933 219 A HA -0.179 4.143 4.320 0.003 0.000 0.218 219 A C 1.118 178.605 177.584 -0.162 0.000 1.175 219 A CA 1.786 53.641 52.037 -0.304 0.000 0.628 219 A CB -0.499 18.243 19.000 -0.430 0.000 0.814 219 A HN 0.628 nan 8.150 nan 0.000 0.444 220 D N -0.691 119.645 120.400 -0.107 0.000 2.325 220 D HA 0.174 4.816 4.640 0.003 0.000 0.234 220 D C 0.108 176.376 176.300 -0.052 0.000 1.122 220 D CA 0.143 54.103 54.000 -0.067 0.000 0.850 220 D CB 0.036 40.810 40.800 -0.042 0.000 0.921 220 D HN 0.319 nan 8.370 nan 0.000 0.513 221 Q N -0.441 119.323 119.800 -0.059 0.000 2.506 221 Q HA -0.198 4.144 4.340 0.003 0.000 0.268 221 Q C -0.646 175.346 176.000 -0.013 0.000 1.002 221 Q CA 0.712 56.493 55.803 -0.036 0.000 1.052 221 Q CB -2.257 26.459 28.738 -0.036 0.000 1.383 221 Q HN 0.759 nan 8.270 nan 0.000 0.537 222 Q N -1.428 118.369 119.800 -0.005 0.000 2.274 222 Q HA 0.639 4.981 4.340 0.003 0.000 0.260 222 Q C 0.051 176.073 176.000 0.037 0.000 0.974 222 Q CA -0.866 54.944 55.803 0.012 0.000 0.876 222 Q CB 1.824 30.567 28.738 0.008 0.000 1.297 222 Q HN 0.002 nan 8.270 nan 0.000 0.446 223 V N 3.399 123.334 119.914 0.035 0.000 2.421 223 V HA -0.054 4.068 4.120 0.003 0.000 0.271 223 V C 0.685 176.812 176.094 0.056 0.000 1.031 223 V CA 0.153 62.481 62.300 0.047 0.000 1.032 223 V CB 0.873 32.715 31.823 0.032 0.000 1.009 223 V HN 0.825 nan 8.190 nan 0.000 0.477 224 V N 4.940 124.904 119.914 0.084 0.000 3.590 224 V HA 0.619 4.741 4.120 0.003 0.000 0.265 224 V C 0.732 176.859 176.094 0.054 0.000 1.239 224 V CA 1.181 63.532 62.300 0.087 0.000 1.117 224 V CB 0.323 32.243 31.823 0.161 0.000 0.818 224 V HN 0.960 nan 8.190 nan 0.000 0.451 225 A N -1.353 121.494 122.820 0.044 0.000 2.586 225 A HA 0.749 5.071 4.320 0.003 0.000 0.291 225 A C -0.575 177.023 177.584 0.024 0.000 1.062 225 A CA -0.176 51.876 52.037 0.025 0.000 0.666 225 A CB 1.603 20.609 19.000 0.009 0.000 1.281 225 A HN 0.130 nan 8.150 nan 0.000 0.421 226 T N -0.387 114.178 114.554 0.018 0.000 2.894 226 T HA 0.799 5.151 4.350 0.003 0.000 0.309 226 T C -0.204 174.503 174.700 0.012 0.000 1.208 226 T CA -0.036 62.074 62.100 0.016 0.000 1.016 226 T CB 2.092 70.969 68.868 0.015 0.000 1.192 226 T HN 1.933 nan 8.240 nan 0.000 0.491 227 G N 0.857 109.663 108.800 0.010 0.000 2.704 227 G HA2 0.670 4.632 3.960 0.003 0.000 0.293 227 G HA3 0.670 4.632 3.960 0.003 0.000 0.293 227 G C -2.099 172.802 174.900 0.001 0.000 1.421 227 G CA -0.529 44.576 45.100 0.007 0.000 0.870 227 G HN 0.479 nan 8.290 nan 0.000 0.492 228 Q N -0.809 118.989 119.800 -0.003 0.000 2.421 228 Q HA 0.743 5.085 4.340 0.003 0.000 0.280 228 Q C 0.038 176.029 176.000 -0.015 0.000 1.085 228 Q CA 0.194 55.991 55.803 -0.010 0.000 0.807 228 Q CB 2.487 31.220 28.738 -0.008 0.000 1.405 228 Q HN 1.977 nan 8.270 nan 0.000 0.419 229 G N 0.524 109.308 108.800 -0.026 0.000 2.479 229 G HA2 -0.067 3.895 3.960 0.003 0.000 0.686 229 G HA3 -0.067 3.895 3.960 0.003 0.000 0.686 229 G C -1.152 173.715 174.900 -0.056 0.000 1.295 229 G CA -0.691 44.389 45.100 -0.034 0.000 0.922 229 G HN 0.519 nan 8.290 nan 0.000 0.582 230 T N 0.059 114.571 114.554 -0.069 0.000 2.876 230 T HA 0.814 5.167 4.350 0.003 0.000 0.289 230 T C 1.153 175.783 174.700 -0.117 0.000 1.014 230 T CA 1.022 63.051 62.100 -0.119 0.000 0.986 230 T CB 1.523 70.314 68.868 -0.129 0.000 1.021 230 T HN 2.697 nan 8.240 nan 0.000 0.458 231 S N 1.686 117.265 115.700 -0.202 0.000 1.480 231 S HA -0.165 4.307 4.470 0.003 0.000 0.244 231 S C 0.844 175.471 174.600 0.045 0.000 0.702 231 S CA 0.805 58.913 58.200 -0.152 0.000 1.288 231 S CB -2.013 61.102 63.200 -0.142 0.000 1.411 231 S HN 1.731 nan 8.310 nan 0.000 0.505 232 G N 1.822 110.648 108.800 0.042 0.000 2.335 232 G HA2 0.601 4.564 3.960 0.003 0.000 0.316 232 G HA3 0.601 4.564 3.960 0.003 0.000 0.316 232 G C -0.698 174.229 174.900 0.045 0.000 1.129 232 G CA 0.471 45.612 45.100 0.068 0.000 0.899 232 G HN 0.822 nan 8.290 nan 0.000 0.448 233 T N 0.923 115.513 114.554 0.060 0.000 2.886 233 T HA 0.489 4.841 4.350 0.003 0.000 0.330 233 T C -1.273 173.462 174.700 0.058 0.000 1.488 233 T CA -0.409 61.719 62.100 0.046 0.000 1.054 233 T CB 1.440 70.328 68.868 0.033 0.000 1.348 233 T HN 0.388 nan 8.240 nan 0.000 0.489 234 L N 2.621 123.874 121.223 0.050 0.000 2.491 234 L HA 0.504 4.846 4.340 0.003 0.000 0.267 234 L C -0.609 176.292 176.870 0.051 0.000 0.971 234 L CA -0.600 54.278 54.840 0.063 0.000 0.857 234 L CB 2.071 44.171 42.059 0.069 0.000 1.226 234 L HN 0.510 nan 8.230 nan 0.000 0.408 235 Q N 1.528 121.355 119.800 0.046 0.000 2.230 235 Q HA 0.701 5.043 4.340 0.003 0.000 0.248 235 Q C -1.064 174.961 176.000 0.042 0.000 0.915 235 Q CA -0.335 55.486 55.803 0.029 0.000 0.900 235 Q CB 2.204 30.944 28.738 0.004 0.000 1.229 235 Q HN 0.395 nan 8.270 nan 0.000 0.439 236 V N 2.491 122.425 119.914 0.033 0.000 2.769 236 V HA 0.791 4.914 4.120 0.003 0.000 0.312 236 V C -0.607 175.498 176.094 0.019 0.000 1.061 236 V CA -0.752 61.574 62.300 0.043 0.000 0.931 236 V CB 1.828 33.675 31.823 0.040 0.000 1.010 236 V HN 0.599 nan 8.190 nan 0.000 0.433 237 V N 1.392 121.319 119.914 0.022 0.000 3.181 237 V HA 0.483 4.605 4.120 0.003 0.000 0.308 237 V C -0.568 175.550 176.094 0.039 0.000 1.214 237 V CA -0.898 61.408 62.300 0.009 0.000 1.053 237 V CB 2.310 34.093 31.823 -0.066 0.000 1.069 237 V HN 0.936 nan 8.190 nan 0.000 0.441 238 N N 2.106 120.844 118.700 0.064 0.000 2.816 238 N HA 0.468 5.210 4.740 0.003 0.000 0.236 238 N C -2.698 172.903 175.510 0.151 0.000 1.076 238 N CA -1.228 51.873 53.050 0.085 0.000 0.902 238 N CB 1.357 39.889 38.487 0.076 0.000 1.149 238 N HN 0.489 nan 8.380 nan 0.000 0.506 239 P HA 0.160 nan 4.420 nan 0.000 0.282 239 P C -1.114 176.342 177.300 0.259 0.000 1.249 239 P CA -0.060 63.169 63.100 0.214 0.000 0.806 239 P CB 0.793 32.560 31.700 0.112 0.000 0.984 240 H N 1.860 120.951 119.070 0.036 0.000 2.787 240 H HA 0.235 4.793 4.556 0.003 0.000 0.275 240 H C 0.138 175.431 175.328 -0.058 0.000 1.183 240 H CA -0.700 55.158 56.048 -0.316 0.000 1.290 240 H CB 0.168 29.161 29.762 -1.282 0.000 1.438 240 H HN 0.222 nan 8.280 nan 0.000 0.487 241 L N 2.189 123.477 121.223 0.108 0.000 2.461 241 L HA -0.052 4.290 4.340 0.003 0.000 0.272 241 L C 0.450 177.471 176.870 0.252 0.000 1.197 241 L CA -0.144 54.809 54.840 0.189 0.000 0.836 241 L CB 0.703 42.829 42.059 0.111 0.000 1.105 241 L HN 0.592 nan 8.230 nan 0.000 0.477 242 W N 4.276 125.656 121.300 0.133 0.000 2.529 242 W HA 0.088 4.750 4.660 0.003 0.000 0.319 242 W C -0.274 176.268 176.519 0.038 0.000 1.362 242 W CA -0.200 57.212 57.345 0.111 0.000 1.348 242 W CB 0.272 29.784 29.460 0.086 0.000 1.403 242 W HN 0.398 nan 8.180 nan 0.000 0.519 243 Q N 7.421 127.010 119.800 -0.353 0.000 2.312 243 Q HA 0.180 4.522 4.340 0.003 0.000 0.263 243 Q C -1.553 174.055 176.000 -0.654 0.000 0.995 243 Q CA -1.929 53.680 55.803 -0.324 0.000 0.853 243 Q CB 1.587 30.224 28.738 -0.168 0.000 1.300 243 Q HN 0.297 nan 8.270 nan 0.000 0.448 244 P HA -0.264 nan 4.420 nan 0.000 0.220 244 P C 1.129 178.358 177.300 -0.119 0.000 1.155 244 P CA 2.219 65.192 63.100 -0.212 0.000 0.880 244 P CB 0.216 32.023 31.700 0.177 0.000 0.790 245 G N -0.478 108.157 108.800 -0.276 0.000 2.484 245 G HA2 -0.222 3.741 3.960 0.003 0.000 0.215 245 G HA3 -0.222 3.741 3.960 0.003 0.000 0.215 245 G C 1.407 176.091 174.900 -0.361 0.000 1.219 245 G CA 0.903 45.658 45.100 -0.576 0.000 0.791 245 G HN 0.242 nan 8.290 nan 0.000 0.550 246 E N -0.319 119.664 120.200 -0.361 0.000 2.290 246 E HA 0.179 4.531 4.350 0.003 0.000 0.199 246 E C 1.549 177.917 176.600 -0.387 0.000 0.912 246 E CA 0.623 56.849 56.400 -0.290 0.000 0.924 246 E CB -0.106 29.477 29.700 -0.195 0.000 0.901 246 E HN 0.505 nan 8.360 nan 0.000 0.487 247 G N 2.578 110.979 108.800 -0.665 0.000 2.353 247 G HA2 -0.324 3.638 3.960 0.003 0.000 0.294 247 G HA3 -0.324 3.638 3.960 0.003 0.000 0.294 247 G C -0.353 174.340 174.900 -0.344 0.000 1.077 247 G CA 0.387 44.844 45.100 -1.071 0.000 1.098 247 G HN 0.305 nan 8.290 nan 0.000 0.511 248 Y N -0.273 119.882 120.300 -0.241 0.000 2.620 248 Y HA 0.422 4.974 4.550 0.003 0.000 0.330 248 Y C 0.535 176.516 175.900 0.134 0.000 1.186 248 Y CA 0.036 58.108 58.100 -0.046 0.000 1.467 248 Y CB 0.364 38.825 38.460 0.002 0.000 1.262 248 Y HN 0.341 nan 8.280 nan 0.000 0.550 249 L N 7.500 128.566 121.223 -0.262 0.000 2.356 249 L HA 0.378 4.720 4.340 0.003 0.000 0.277 249 L C -0.907 175.863 176.870 -0.167 0.000 0.996 249 L CA -0.516 54.322 54.840 -0.003 0.000 0.822 249 L CB 1.162 43.233 42.059 0.020 0.000 1.256 249 L HN 0.598 nan 8.230 nan 0.000 0.413 250 Y N 0.553 120.895 120.300 0.070 0.000 2.282 250 Y HA 0.420 4.972 4.550 0.003 0.000 0.335 250 Y C 0.478 176.381 175.900 0.005 0.000 1.335 250 Y CA -0.248 57.887 58.100 0.057 0.000 1.529 250 Y CB 0.843 39.375 38.460 0.119 0.000 1.429 250 Y HN 0.484 nan 8.280 nan 0.000 0.563 251 E N 1.433 121.744 120.200 0.184 0.000 2.244 251 E HA 0.280 4.632 4.350 0.003 0.000 0.260 251 E C -2.049 174.607 176.600 0.093 0.000 0.884 251 E CA -0.885 55.569 56.400 0.090 0.000 0.777 251 E CB 1.406 31.119 29.700 0.023 0.000 1.197 251 E HN 0.503 nan 8.360 nan 0.000 0.416 252 L N 5.892 127.163 121.223 0.081 0.000 2.261 252 L HA 0.313 4.655 4.340 0.003 0.000 0.289 252 L C -0.902 176.011 176.870 0.072 0.000 1.059 252 L CA -0.267 54.615 54.840 0.070 0.000 0.816 252 L CB 0.712 42.809 42.059 0.064 0.000 1.191 252 L HN 0.643 nan 8.230 nan 0.000 0.431 253 C N 6.453 125.787 119.300 0.056 0.000 2.256 253 C HA 0.560 5.022 4.460 0.003 0.000 0.333 253 C C 0.180 175.206 174.990 0.060 0.000 1.183 253 C CA -0.693 58.356 59.018 0.052 0.000 1.692 253 C CB -0.732 27.025 27.740 0.028 0.000 2.274 253 C HN 0.626 nan 8.230 nan 0.000 0.509 254 V N 6.796 126.767 119.914 0.096 0.000 2.567 254 V HA 0.550 4.672 4.120 0.003 0.000 0.289 254 V C 0.501 176.633 176.094 0.063 0.000 1.049 254 V CA -0.012 62.329 62.300 0.067 0.000 0.969 254 V CB 1.840 33.701 31.823 0.063 0.000 0.995 254 V HN 0.906 nan 8.190 nan 0.000 0.471 255 T N 2.841 117.409 114.554 0.023 0.000 2.893 255 T HA 0.749 5.101 4.350 0.003 0.000 0.293 255 T C -0.431 174.264 174.700 -0.009 0.000 1.027 255 T CA -0.458 61.653 62.100 0.018 0.000 0.988 255 T CB 1.836 70.712 68.868 0.012 0.000 1.043 255 T HN 0.960 nan 8.240 nan 0.000 0.461 256 A N 2.979 125.798 122.820 -0.003 0.000 2.311 256 A HA 0.731 5.053 4.320 0.003 0.000 0.306 256 A C -0.527 177.050 177.584 -0.012 0.000 1.189 256 A CA -0.826 51.195 52.037 -0.028 0.000 0.791 256 A CB 0.714 19.689 19.000 -0.042 0.000 1.172 256 A HN 0.449 nan 8.150 nan 0.000 0.481 257 K N 1.678 122.065 120.400 -0.022 0.000 2.274 257 K HA 0.591 4.913 4.320 0.003 0.000 0.262 257 K C -0.117 176.473 176.600 -0.016 0.000 0.961 257 K CA -0.181 56.098 56.287 -0.013 0.000 0.833 257 K CB 1.866 34.359 32.500 -0.012 0.000 1.102 257 K HN 0.638 nan 8.250 nan 0.000 0.436 258 S N 1.223 116.919 115.700 -0.007 0.000 2.694 258 S HA 0.175 4.647 4.470 0.003 0.000 0.278 258 S C 1.310 175.906 174.600 -0.006 0.000 1.152 258 S CA -0.475 57.721 58.200 -0.007 0.000 1.010 258 S CB 0.841 64.042 63.200 0.002 0.000 1.104 258 S HN 0.476 nan 8.310 nan 0.000 0.547 259 Q N 0.001 119.797 119.800 -0.006 0.000 2.364 259 Q HA -0.056 4.286 4.340 0.003 0.000 0.207 259 Q C 1.327 177.326 176.000 -0.002 0.000 0.970 259 Q CA 1.423 57.223 55.803 -0.004 0.000 0.888 259 Q CB -0.044 28.691 28.738 -0.005 0.000 0.951 259 Q HN 0.846 nan 8.270 nan 0.000 0.469 260 T N -4.230 110.325 114.554 0.000 0.000 2.966 260 T HA 0.227 4.579 4.350 0.003 0.000 0.254 260 T C 0.383 175.085 174.700 0.003 0.000 0.961 260 T CA -0.318 61.783 62.100 0.002 0.000 0.915 260 T CB 0.615 69.484 68.868 0.002 0.000 1.186 260 T HN -0.058 nan 8.240 nan 0.000 0.505 261 E N -0.138 120.066 120.200 0.007 0.000 2.288 261 E HA 0.606 4.958 4.350 0.003 0.000 0.268 261 E C -1.367 175.242 176.600 0.015 0.000 0.885 261 E CA -0.825 55.582 56.400 0.011 0.000 0.767 261 E CB 2.419 32.129 29.700 0.016 0.000 1.220 261 E HN 0.181 nan 8.360 nan 0.000 0.427 262 C N 1.226 120.536 119.300 0.016 0.000 2.399 262 C HA 0.528 4.991 4.460 0.003 0.000 0.348 262 C C -0.484 174.528 174.990 0.036 0.000 1.183 262 C CA -0.245 58.785 59.018 0.020 0.000 2.023 262 C CB 1.032 28.781 27.740 0.014 0.000 2.361 262 C HN 0.748 nan 8.230 nan 0.000 0.521 263 D N 1.204 121.631 120.400 0.045 0.000 2.936 263 D HA 0.514 5.156 4.640 0.003 0.000 0.238 263 D C -1.249 175.095 176.300 0.073 0.000 1.248 263 D CA -0.259 53.785 54.000 0.073 0.000 0.903 263 D CB 0.821 41.693 40.800 0.119 0.000 1.544 263 D HN 0.252 nan 8.370 nan 0.000 0.543 264 I N 4.207 124.824 120.570 0.078 0.000 2.382 264 I HA 0.259 4.431 4.170 0.003 0.000 0.285 264 I C -1.178 175.006 176.117 0.112 0.000 1.007 264 I CA -0.686 60.657 61.300 0.072 0.000 1.142 264 I CB 1.064 39.081 38.000 0.029 0.000 1.289 264 I HN 0.497 nan 8.210 nan 0.000 0.453 265 Y N 9.511 129.820 120.300 0.014 0.000 2.326 265 Y HA 0.497 5.048 4.550 0.003 0.000 0.331 265 Y C -2.443 173.462 175.900 0.008 0.000 0.962 265 Y CA -2.038 56.072 58.100 0.017 0.000 1.167 265 Y CB 2.163 40.637 38.460 0.024 0.000 1.148 265 Y HN 0.343 nan 8.280 nan 0.000 0.463 266 P HA 0.226 nan 4.420 nan 0.000 0.297 266 P C -1.429 175.772 177.300 -0.165 0.000 1.331 266 P CA -0.369 62.633 63.100 -0.162 0.000 0.803 266 P CB 2.047 33.635 31.700 -0.185 0.000 0.929 267 L N 4.821 126.099 121.223 0.092 0.000 2.319 267 L HA 0.439 4.781 4.340 0.003 0.000 0.281 267 L C 0.236 177.148 176.870 0.070 0.000 1.005 267 L CA -0.689 54.248 54.840 0.160 0.000 0.828 267 L CB 1.172 43.378 42.059 0.244 0.000 1.227 267 L HN 0.217 nan 8.230 nan 0.000 0.415 268 R N 4.129 124.652 120.500 0.039 0.000 2.489 268 R HA 0.390 4.732 4.340 0.003 0.000 0.287 268 R C -0.976 175.350 176.300 0.043 0.000 1.053 268 R CA -0.325 55.798 56.100 0.037 0.000 1.036 268 R CB 0.760 31.077 30.300 0.028 0.000 0.966 268 R HN 0.464 nan 8.270 nan 0.000 0.432 269 V N 1.454 121.416 119.914 0.080 0.000 2.604 269 V HA 0.509 4.631 4.120 0.003 0.000 0.305 269 V C 0.436 176.611 176.094 0.135 0.000 1.043 269 V CA -0.826 61.515 62.300 0.069 0.000 0.888 269 V CB 2.170 34.032 31.823 0.065 0.000 0.995 269 V HN 0.941 nan 8.190 nan 0.000 0.429 270 G N 4.007 112.827 108.800 0.033 0.000 2.588 270 G HA2 0.609 4.571 3.960 0.003 0.000 0.312 270 G HA3 0.609 4.571 3.960 0.003 0.000 0.312 270 G C -0.542 174.398 174.900 0.068 0.000 1.257 270 G CA -0.504 44.654 45.100 0.097 0.000 0.994 270 G HN 0.669 nan 8.290 nan 0.000 0.498 271 I N 2.959 123.657 120.570 0.212 0.000 2.471 271 I HA 0.239 4.412 4.170 0.003 0.000 0.294 271 I C 0.386 176.578 176.117 0.124 0.000 1.123 271 I CA -0.120 61.238 61.300 0.097 0.000 1.336 271 I CB -0.063 37.977 38.000 0.067 0.000 1.430 271 I HN 0.583 nan 8.210 nan 0.000 0.533 272 R N 3.724 124.231 120.500 0.012 0.000 2.629 272 R HA 0.534 4.876 4.340 0.003 0.000 0.266 272 R C -1.104 175.128 176.300 -0.113 0.000 1.051 272 R CA -0.837 55.267 56.100 0.005 0.000 0.895 272 R CB 0.963 31.337 30.300 0.125 0.000 1.246 272 R HN 0.361 nan 8.270 nan 0.000 0.459 273 S N 0.812 116.416 115.700 -0.160 0.000 2.489 273 S HA 0.728 5.200 4.470 0.003 0.000 0.291 273 S C -0.494 173.979 174.600 -0.212 0.000 1.151 273 S CA -0.754 57.319 58.200 -0.211 0.000 1.082 273 S CB 1.773 64.794 63.200 -0.298 0.000 1.019 273 S HN 0.436 nan 8.310 nan 0.000 0.492 274 V N 2.363 122.159 119.914 -0.198 0.000 2.407 274 V HA 0.837 4.959 4.120 0.003 0.000 0.291 274 V C 0.054 175.978 176.094 -0.282 0.000 1.018 274 V CA -0.049 62.105 62.300 -0.244 0.000 0.842 274 V CB 0.809 32.528 31.823 -0.173 0.000 0.996 274 V HN 1.301 nan 8.190 nan 0.000 0.426 275 A N 4.605 127.190 122.820 -0.392 0.000 2.587 275 A HA 0.902 5.224 4.320 0.003 0.000 0.293 275 A C -1.404 175.945 177.584 -0.392 0.000 1.087 275 A CA -0.561 51.301 52.037 -0.292 0.000 0.692 275 A CB 2.127 21.060 19.000 -0.111 0.000 1.291 275 A HN 0.533 nan 8.150 nan 0.000 0.407 276 V N 1.672 121.448 119.914 -0.230 0.000 2.435 276 V HA 0.532 4.654 4.120 0.003 0.000 0.290 276 V C 0.055 176.126 176.094 -0.038 0.000 1.030 276 V CA -0.460 61.762 62.300 -0.130 0.000 0.881 276 V CB 1.560 33.360 31.823 -0.038 0.000 0.983 276 V HN 0.775 nan 8.190 nan 0.000 0.445 277 K N 3.468 123.867 120.400 -0.001 0.000 2.616 277 K HA 0.549 4.871 4.320 0.003 0.000 0.241 277 K C 0.628 177.254 176.600 0.043 0.000 0.961 277 K CA 0.518 56.818 56.287 0.022 0.000 0.942 277 K CB 1.155 33.671 32.500 0.026 0.000 1.153 277 K HN 0.986 nan 8.250 nan 0.000 0.452 278 G N 3.459 112.287 108.800 0.047 0.000 2.565 278 G HA2 -0.342 3.620 3.960 0.003 0.000 0.295 278 G HA3 -0.342 3.620 3.960 0.003 0.000 0.295 278 G C 0.431 175.383 174.900 0.088 0.000 1.165 278 G CA 0.307 45.444 45.100 0.062 0.000 0.977 278 G HN 0.704 nan 8.290 nan 0.000 0.546 279 E N 1.608 121.864 120.200 0.093 0.000 2.479 279 E HA 0.128 4.480 4.350 0.003 0.000 0.193 279 E C 0.713 177.384 176.600 0.119 0.000 1.049 279 E CA 0.178 56.641 56.400 0.104 0.000 0.870 279 E CB 0.165 29.925 29.700 0.100 0.000 0.944 279 E HN 0.552 nan 8.360 nan 0.000 0.492 280 Q N 0.262 120.135 119.800 0.122 0.000 2.274 280 Q HA 0.328 4.670 4.340 0.003 0.000 0.260 280 Q C -0.966 175.156 176.000 0.203 0.000 0.974 280 Q CA -0.608 55.291 55.803 0.160 0.000 0.876 280 Q CB 1.735 30.548 28.738 0.124 0.000 1.297 280 Q HN 0.064 nan 8.270 nan 0.000 0.446 281 F N 3.290 123.329 119.950 0.148 0.000 2.309 281 F HA 0.322 4.852 4.527 0.005 0.000 0.366 281 F C -0.873 175.028 175.800 0.170 0.000 1.104 281 F CA -0.654 57.456 58.000 0.183 0.000 1.179 281 F CB 0.301 39.501 39.000 0.332 0.000 1.437 281 F HN 0.375 nan 8.300 nan 0.000 0.528 282 L N 6.710 127.885 121.223 -0.081 0.000 2.360 282 L HA 0.299 4.641 4.340 0.003 0.000 0.276 282 L C -0.194 176.606 176.870 -0.117 0.000 1.121 282 L CA -0.036 54.792 54.840 -0.019 0.000 0.845 282 L CB 0.629 42.685 42.059 -0.004 0.000 1.143 282 L HN 0.460 nan 8.230 nan 0.000 0.452 283 I N 3.636 124.211 120.570 0.008 0.000 2.406 283 I HA 0.200 4.373 4.170 0.003 0.000 0.290 283 I C 0.147 176.225 176.117 -0.064 0.000 0.999 283 I CA -0.582 60.685 61.300 -0.054 0.000 1.124 283 I CB 1.425 39.386 38.000 -0.065 0.000 1.289 283 I HN 0.708 nan 8.210 nan 0.000 0.441 284 N N 6.122 124.716 118.700 -0.176 0.000 2.727 284 N HA -0.222 4.520 4.740 0.003 0.000 0.249 284 N C -0.377 175.023 175.510 -0.182 0.000 1.048 284 N CA 0.294 53.198 53.050 -0.242 0.000 0.714 284 N CB -0.908 37.550 38.487 -0.049 0.000 0.959 284 N HN 0.724 nan 8.380 nan 0.000 0.544 285 H N -2.836 116.250 119.070 0.026 0.000 2.791 285 H HA -0.163 4.395 4.556 0.004 0.000 0.302 285 H C 0.120 175.474 175.328 0.045 0.000 1.198 285 H CA 1.336 57.400 56.048 0.027 0.000 1.145 285 H CB -1.136 28.643 29.762 0.029 0.000 1.385 285 H HN 0.553 nan 8.280 nan 0.000 0.409 286 K N 0.783 121.256 120.400 0.122 0.000 2.482 286 K HA 0.318 4.640 4.320 0.003 0.000 0.251 286 K C -2.916 173.778 176.600 0.157 0.000 0.936 286 K CA -1.980 54.386 56.287 0.131 0.000 0.791 286 K CB 2.268 34.845 32.500 0.128 0.000 1.213 286 K HN -0.218 nan 8.250 nan 0.000 0.428 287 P HA -0.058 nan 4.420 nan 0.000 0.260 287 P C -1.170 176.268 177.300 0.231 0.000 1.185 287 P CA 0.324 63.531 63.100 0.178 0.000 0.763 287 P CB 0.000 31.774 31.700 0.123 0.000 0.776 288 F N 4.908 124.924 119.950 0.111 0.000 2.508 288 F HA 0.511 5.039 4.527 0.003 0.000 0.325 288 F C -1.144 174.665 175.800 0.014 0.000 1.090 288 F CA -1.161 56.844 58.000 0.008 0.000 0.945 288 F CB 1.166 40.124 39.000 -0.069 0.000 1.156 288 F HN 0.202 nan 8.300 nan 0.000 0.463 289 Y N 6.451 126.103 120.300 -1.079 0.000 2.334 289 Y HA 0.479 5.031 4.550 0.003 0.000 0.336 289 Y C -1.252 173.955 175.900 -1.155 0.000 0.960 289 Y CA -0.983 56.651 58.100 -0.776 0.000 1.164 289 Y CB 0.607 38.776 38.460 -0.485 0.000 1.155 289 Y HN 0.505 nan 8.280 nan 0.000 0.478 290 F N 3.907 123.194 119.950 -1.105 0.000 2.443 290 F HA 0.361 4.890 4.527 0.003 0.000 0.353 290 F C 0.775 176.093 175.800 -0.803 0.000 1.101 290 F CA 0.083 57.628 58.000 -0.758 0.000 1.226 290 F CB 1.060 39.750 39.000 -0.516 0.000 1.140 290 F HN 0.476 nan 8.300 nan 0.000 0.557 291 T N -0.008 114.238 114.554 -0.513 0.000 2.896 291 T HA 0.903 5.255 4.350 0.003 0.000 0.297 291 T C -0.218 173.980 174.700 -0.837 0.000 1.108 291 T CA -0.202 61.427 62.100 -0.785 0.000 1.004 291 T CB 1.937 70.032 68.868 -1.288 0.000 1.159 291 T HN 1.135 nan 8.240 nan 0.000 0.499 292 G N 0.877 108.990 108.800 -1.145 0.000 2.292 292 G HA2 0.347 4.309 3.960 0.003 0.000 0.194 292 G HA3 0.347 4.309 3.960 0.003 0.000 0.194 292 G C -2.020 172.465 174.900 -0.693 0.000 1.329 292 G CA -0.727 43.803 45.100 -0.951 0.000 1.100 292 G HN 0.810 nan 8.290 nan 0.000 0.470 293 F N 0.683 120.700 119.950 0.111 0.000 2.599 293 F HA 0.677 5.208 4.527 0.006 0.000 0.311 293 F C 0.778 176.662 175.800 0.139 0.000 1.076 293 F CA -0.132 57.973 58.000 0.174 0.000 0.937 293 F CB 2.254 41.364 39.000 0.183 0.000 1.282 293 F HN 0.782 nan 8.300 nan 0.000 0.460 294 G N 2.005 111.038 108.800 0.388 0.000 2.333 294 G HA2 0.570 4.532 3.960 0.003 0.000 0.290 294 G HA3 0.570 4.532 3.960 0.003 0.000 0.290 294 G C -0.331 174.531 174.900 -0.062 0.000 1.150 294 G CA -0.507 44.774 45.100 0.302 0.000 0.895 294 G HN 0.523 nan 8.290 nan 0.000 0.444 295 R N 0.582 121.022 120.500 -0.100 0.000 2.843 295 R HA 0.600 4.942 4.340 0.003 0.000 0.232 295 R C -0.791 175.301 176.300 -0.347 0.000 1.305 295 R CA -0.889 55.086 56.100 -0.208 0.000 1.096 295 R CB 1.394 31.600 30.300 -0.157 0.000 1.455 295 R HN 0.528 nan 8.270 nan 0.000 0.520 296 H N 0.187 119.115 119.070 -0.238 0.000 3.008 296 H HA 0.205 4.763 4.556 0.003 0.000 0.354 296 H C -1.084 174.037 175.328 -0.346 0.000 1.252 296 H CA -0.637 55.234 56.048 -0.295 0.000 1.117 296 H CB 2.059 31.549 29.762 -0.454 0.000 1.857 296 H HN 0.474 nan 8.280 nan 0.000 0.547 297 E N 1.993 122.141 120.200 -0.088 0.000 1.993 297 E HA 0.204 4.556 4.350 0.003 0.000 0.271 297 E C -0.872 175.625 176.600 -0.171 0.000 1.008 297 E CA -0.212 56.055 56.400 -0.221 0.000 0.814 297 E CB 0.858 30.420 29.700 -0.230 0.000 1.098 297 E HN 0.329 nan 8.360 nan 0.000 0.407 298 D N 2.300 122.600 120.400 -0.165 0.000 2.812 298 D HA 0.437 5.079 4.640 0.003 0.000 0.210 298 D C -1.821 174.402 176.300 -0.130 0.000 1.260 298 D CA -0.305 53.611 54.000 -0.139 0.000 0.817 298 D CB 1.669 42.473 40.800 0.005 0.000 1.694 298 D HN 0.402 nan 8.370 nan 0.000 0.530 299 A N 2.899 125.609 122.820 -0.183 0.000 2.599 299 A HA 0.501 4.823 4.320 0.003 0.000 0.290 299 A C -1.078 176.406 177.584 -0.166 0.000 1.101 299 A CA -0.764 51.181 52.037 -0.155 0.000 0.674 299 A CB 1.211 20.101 19.000 -0.183 0.000 1.277 299 A HN 0.444 nan 8.150 nan 0.000 0.419 300 D N 0.603 120.924 120.400 -0.131 0.000 2.472 300 D HA 0.343 4.986 4.640 0.003 0.000 0.237 300 D C 1.338 177.549 176.300 -0.148 0.000 1.141 300 D CA 1.236 55.166 54.000 -0.117 0.000 0.875 300 D CB 0.582 41.324 40.800 -0.097 0.000 1.192 300 D HN 0.695 nan 8.370 nan 0.000 0.450 301 L N 0.402 121.542 121.223 -0.137 0.000 3.153 301 L HA -0.401 3.942 4.340 0.003 0.000 0.369 301 L C 1.981 178.731 176.870 -0.201 0.000 3.110 301 L CA 2.014 56.764 54.840 -0.150 0.000 2.423 301 L CB -1.233 40.746 42.059 -0.132 0.000 2.474 301 L HN 0.532 nan 8.230 nan 0.000 0.797 302 R N 2.078 122.443 120.500 -0.226 0.000 2.310 302 R HA 0.275 4.617 4.340 0.003 0.000 0.202 302 R C 1.303 177.379 176.300 -0.373 0.000 0.933 302 R CA 0.937 56.890 56.100 -0.244 0.000 1.054 302 R CB 0.272 30.451 30.300 -0.201 0.000 0.985 302 R HN 0.614 nan 8.270 nan 0.000 0.489 303 G N 2.608 111.065 108.800 -0.571 0.000 2.660 303 G HA2 -0.419 3.543 3.960 0.003 0.000 0.321 303 G HA3 -0.419 3.543 3.960 0.003 0.000 0.321 303 G C 0.306 174.765 174.900 -0.734 0.000 1.246 303 G CA 0.823 45.248 45.100 -1.124 0.000 1.000 303 G HN 0.421 nan 8.290 nan 0.000 0.550 304 K N 1.844 121.775 120.400 -0.782 0.000 2.417 304 K HA 0.350 4.672 4.320 0.003 0.000 0.196 304 K C 1.359 177.648 176.600 -0.518 0.000 1.023 304 K CA 0.343 56.226 56.287 -0.674 0.000 1.122 304 K CB 0.440 32.387 32.500 -0.922 0.000 0.850 304 K HN 0.670 nan 8.250 nan 0.000 0.521 305 G N 1.596 110.197 108.800 -0.332 0.000 2.432 305 G HA2 0.005 3.967 3.960 0.003 0.000 0.239 305 G HA3 0.005 3.967 3.960 0.003 0.000 0.239 305 G C -0.559 174.308 174.900 -0.054 0.000 1.291 305 G CA -0.352 44.697 45.100 -0.086 0.000 0.863 305 G HN 0.160 nan 8.290 nan 0.000 0.560 306 F N 1.174 121.072 119.950 -0.087 0.000 2.406 306 F HA 0.489 5.019 4.527 0.005 0.000 0.327 306 F C 0.117 175.872 175.800 -0.075 0.000 1.153 306 F CA -0.271 57.681 58.000 -0.080 0.000 1.218 306 F CB 1.599 40.578 39.000 -0.035 0.000 1.215 306 F HN 0.472 nan 8.300 nan 0.000 0.570 307 D N 2.751 122.438 120.400 -1.189 0.000 2.886 307 D HA 0.210 4.852 4.640 0.003 0.000 0.216 307 D C -0.345 175.322 176.300 -1.055 0.000 1.256 307 D CA -0.511 53.011 54.000 -0.797 0.000 0.844 307 D CB 1.031 41.582 40.800 -0.416 0.000 1.669 307 D HN 0.397 nan 8.370 nan 0.000 0.513 308 N N 1.557 119.931 118.700 -0.544 0.000 2.300 308 N HA -0.046 4.696 4.740 0.003 0.000 0.179 308 N C 1.664 177.052 175.510 -0.202 0.000 1.016 308 N CA 0.676 53.561 53.050 -0.275 0.000 0.876 308 N CB 0.213 38.702 38.487 0.004 0.000 0.979 308 N HN 0.274 nan 8.380 nan 0.000 0.432 309 V N 1.768 121.574 119.914 -0.180 0.000 2.237 309 V HA -0.135 3.987 4.120 0.003 0.000 0.245 309 V C 1.606 177.611 176.094 -0.150 0.000 1.046 309 V CA 0.629 62.857 62.300 -0.119 0.000 1.007 309 V CB -0.517 31.244 31.823 -0.103 0.000 0.638 309 V HN 0.186 nan 8.190 nan 0.000 0.445 313 H N 1.162 120.134 119.070 -0.162 0.000 2.299 313 H HA -0.143 4.416 4.556 0.004 0.000 0.302 313 H C 1.785 177.011 175.328 -0.170 0.000 1.078 313 H CA 2.381 58.343 56.048 -0.143 0.000 1.323 313 H CB 0.138 29.806 29.762 -0.157 0.000 1.381 313 H HN 0.461 nan 8.280 nan 0.000 0.498 314 D N -0.299 120.065 120.400 -0.060 0.000 2.149 314 D HA -0.135 4.507 4.640 0.003 0.000 0.198 314 D C 2.205 178.311 176.300 -0.323 0.000 0.990 314 D CA 0.984 54.871 54.000 -0.188 0.000 0.839 314 D CB -0.418 40.140 40.800 -0.403 0.000 0.948 314 D HN 0.575 nan 8.370 nan 0.000 0.460 315 H N -0.108 118.758 119.070 -0.339 0.000 2.436 315 H HA 0.140 4.698 4.556 0.004 0.000 0.294 315 H C 2.041 177.337 175.328 -0.053 0.000 1.048 315 H CA 0.992 56.877 56.048 -0.272 0.000 1.353 315 H CB 0.146 29.560 29.762 -0.579 0.000 1.414 315 H HN 0.086 nan 8.280 nan 0.000 0.536 316 A N 1.761 124.595 122.820 0.023 0.000 1.883 316 A HA -0.083 4.239 4.320 0.003 0.000 0.217 316 A C 1.739 179.367 177.584 0.073 0.000 1.186 316 A CA 0.562 52.615 52.037 0.027 0.000 0.624 316 A CB -0.847 18.082 19.000 -0.118 0.000 0.822 316 A HN 0.149 nan 8.150 nan 0.000 0.444 320 W N 2.279 123.681 121.300 0.171 0.000 2.335 320 W HA 0.006 4.668 4.660 0.004 0.000 0.311 320 W C 1.845 178.506 176.519 0.236 0.000 1.213 320 W CA 2.023 59.473 57.345 0.174 0.000 1.274 320 W CB -0.591 28.953 29.460 0.140 0.000 1.148 320 W HN 0.140 nan 8.180 nan 0.000 0.498 321 I N 0.499 121.142 120.570 0.121 0.000 2.830 321 I HA 0.017 4.189 4.170 0.003 0.000 0.263 321 I C 1.746 177.951 176.117 0.147 0.000 1.230 321 I CA 1.570 62.796 61.300 -0.123 0.000 1.480 321 I CB -0.650 37.606 38.000 0.427 0.000 1.095 321 I HN 0.374 nan 8.210 nan 0.000 0.455 322 G N 0.765 109.693 108.800 0.214 0.000 2.131 322 G HA2 -0.203 3.759 3.960 0.003 0.000 0.223 322 G HA3 -0.203 3.759 3.960 0.003 0.000 0.223 322 G C 0.343 175.310 174.900 0.111 0.000 0.990 322 G CA -0.020 45.209 45.100 0.216 0.000 0.671 322 G HN 0.665 nan 8.290 nan 0.000 0.521 323 A N 0.344 123.203 122.820 0.065 0.000 2.454 323 A HA 0.583 4.905 4.320 0.003 0.000 0.260 323 A C 1.140 178.662 177.584 -0.103 0.000 1.106 323 A CA 0.742 52.586 52.037 -0.322 0.000 0.780 323 A CB 0.175 19.048 19.000 -0.212 0.000 1.044 323 A HN 1.128 nan 8.150 nan 0.000 0.498 324 N N 0.594 119.170 118.700 -0.206 0.000 2.236 324 N HA 0.088 4.830 4.740 0.003 0.000 0.196 324 N C 0.033 175.590 175.510 0.078 0.000 1.114 324 N CA 0.558 53.615 53.050 0.012 0.000 0.859 324 N CB 0.289 38.715 38.487 -0.100 0.000 0.982 324 N HN 0.631 nan 8.380 nan 0.000 0.493 325 S N -1.314 114.395 115.700 0.014 0.000 2.656 325 S HA 0.708 5.180 4.470 0.003 0.000 0.273 325 S C -1.395 173.317 174.600 0.186 0.000 1.168 325 S CA -0.900 57.359 58.200 0.097 0.000 0.817 325 S CB 1.289 64.572 63.200 0.138 0.000 1.146 325 S HN 0.429 nan 8.310 nan 0.000 0.475 326 Y N -1.360 118.942 120.300 0.004 0.000 2.702 326 Y HA 0.738 5.291 4.550 0.005 0.000 0.336 326 Y C -1.213 174.631 175.900 -0.094 0.000 1.203 326 Y CA -1.220 56.860 58.100 -0.032 0.000 1.072 326 Y CB 0.855 39.300 38.460 -0.025 0.000 1.327 326 Y HN 1.031 nan 8.280 nan 0.000 0.456 327 R N 1.258 121.739 120.500 -0.033 0.000 2.445 327 R HA 0.518 4.860 4.340 0.003 0.000 0.308 327 R C -0.909 175.212 176.300 -0.298 0.000 0.961 327 R CA -0.382 55.585 56.100 -0.222 0.000 0.862 327 R CB 1.653 31.851 30.300 -0.171 0.000 1.144 327 R HN 0.956 nan 8.270 nan 0.000 0.447 328 T N 1.486 115.683 114.554 -0.596 0.000 2.840 328 T HA 0.107 4.459 4.350 0.003 0.000 0.276 328 T C -0.055 174.136 174.700 -0.849 0.000 0.912 328 T CA -0.426 60.875 62.100 -1.332 0.000 1.116 328 T CB 0.291 68.403 68.868 -1.261 0.000 0.895 328 T HN 0.435 nan 8.240 nan 0.000 0.570 329 S N 4.333 119.605 115.700 -0.713 0.000 2.481 329 S HA 0.120 4.592 4.470 0.003 0.000 0.282 329 S C 0.732 174.772 174.600 -0.932 0.000 1.243 329 S CA -0.342 57.393 58.200 -0.775 0.000 1.078 329 S CB -0.674 62.028 63.200 -0.831 0.000 0.916 329 S HN 1.029 nan 8.310 nan 0.000 0.495 330 H N 0.224 119.030 119.070 -0.440 0.000 3.211 330 H HA -0.238 4.320 4.556 0.003 0.000 0.240 330 H C -0.708 174.483 175.328 -0.229 0.000 1.148 330 H CA 1.364 57.255 56.048 -0.262 0.000 1.160 330 H CB -2.046 27.696 29.762 -0.034 0.000 1.232 330 H HN 0.827 nan 8.280 nan 0.000 0.321 331 Y N -5.958 114.277 120.300 -0.108 0.000 2.661 331 Y HA 0.428 4.979 4.550 0.002 0.000 0.339 331 Y C -3.299 172.560 175.900 -0.067 0.000 1.186 331 Y CA -2.967 54.953 58.100 -0.301 0.000 1.137 331 Y CB 0.168 37.948 38.460 -1.135 0.000 1.354 331 Y HN -0.311 nan 8.280 nan 0.000 0.469 332 P HA 0.075 nan 4.420 nan 0.000 0.263 332 P C -0.731 176.881 177.300 0.520 0.000 1.195 332 P CA 0.690 63.957 63.100 0.277 0.000 0.762 332 P CB 0.168 32.055 31.700 0.312 0.000 0.799 333 Y N 1.081 121.485 120.300 0.173 0.000 2.298 333 Y HA 0.362 4.915 4.550 0.004 0.000 0.329 333 Y C 1.385 177.385 175.900 0.167 0.000 1.293 333 Y CA -1.831 56.391 58.100 0.202 0.000 1.388 333 Y CB 0.718 39.270 38.460 0.152 0.000 1.309 333 Y HN 0.327 nan 8.280 nan 0.000 0.544 334 A N 1.495 124.480 122.820 0.276 0.000 2.567 334 A HA -0.059 4.263 4.320 0.003 0.000 0.240 334 A C 1.072 178.688 177.584 0.053 0.000 1.053 334 A CA -0.081 52.002 52.037 0.077 0.000 0.755 334 A CB -0.006 18.928 19.000 -0.110 0.000 0.978 334 A HN 0.993 nan 8.150 nan 0.000 0.507 335 E N 1.241 121.447 120.200 0.010 0.000 2.171 335 E HA -0.179 4.173 4.350 0.003 0.000 0.197 335 E C 0.479 177.081 176.600 0.003 0.000 0.997 335 E CA 1.293 57.705 56.400 0.021 0.000 0.810 335 E CB 0.025 29.775 29.700 0.083 0.000 0.738 335 E HN 0.874 nan 8.360 nan 0.000 0.467 339 D N 0.562 121.011 120.400 0.082 0.000 2.117 339 D HA -0.194 4.448 4.640 0.003 0.000 0.197 339 D C 1.589 178.039 176.300 0.250 0.000 0.987 339 D CA 1.421 55.542 54.000 0.202 0.000 0.829 339 D CB 0.013 40.927 40.800 0.189 0.000 0.961 339 D HN 0.403 nan 8.370 nan 0.000 0.460 340 W N 2.028 123.387 121.300 0.099 0.000 2.355 340 W HA -0.150 4.514 4.660 0.006 0.000 0.309 340 W C 2.186 178.848 176.519 0.240 0.000 1.206 340 W CA 1.844 59.268 57.345 0.132 0.000 1.284 340 W CB -0.306 29.082 29.460 -0.121 0.000 1.145 340 W HN -0.060 nan 8.180 nan 0.000 0.502 341 A N 0.747 123.886 122.820 0.532 0.000 1.902 341 A HA -0.247 4.075 4.320 0.003 0.000 0.217 341 A C 1.687 179.542 177.584 0.452 0.000 1.181 341 A CA 2.192 54.523 52.037 0.490 0.000 0.623 341 A CB -1.082 18.137 19.000 0.364 0.000 0.818 341 A HN 0.230 nan 8.150 nan 0.000 0.443 342 D N -0.647 119.973 120.400 0.365 0.000 2.104 342 D HA -0.175 4.468 4.640 0.003 0.000 0.194 342 D C 1.881 178.437 176.300 0.427 0.000 0.994 342 D CA 1.625 55.882 54.000 0.429 0.000 0.830 342 D CB -0.318 40.644 40.800 0.271 0.000 0.959 342 D HN 0.729 nan 8.370 nan 0.000 0.452 343 E N -0.640 119.643 120.200 0.139 0.000 2.216 343 E HA -0.112 4.240 4.350 0.003 0.000 0.192 343 E C 0.792 177.165 176.600 -0.379 0.000 0.988 343 E CA 0.515 56.818 56.400 -0.162 0.000 0.834 343 E CB 0.138 29.624 29.700 -0.356 0.000 0.772 343 E HN 0.391 nan 8.360 nan 0.000 0.479 344 H N -1.615 117.404 119.070 -0.085 0.000 2.594 344 H HA 0.282 4.841 4.556 0.004 0.000 0.279 344 H C 0.785 176.079 175.328 -0.056 0.000 1.042 344 H CA 0.513 56.505 56.048 -0.093 0.000 1.177 344 H CB 1.331 31.055 29.762 -0.065 0.000 1.524 344 H HN 0.282 nan 8.280 nan 0.000 0.537 345 G N 1.148 109.937 108.800 -0.019 0.000 2.160 345 G HA2 -0.301 3.661 3.960 0.003 0.000 0.251 345 G HA3 -0.301 3.661 3.960 0.003 0.000 0.251 345 G C 0.115 175.020 174.900 0.009 0.000 1.008 345 G CA 0.115 44.989 45.100 -0.376 0.000 0.724 345 G HN 0.379 nan 8.290 nan 0.000 0.514 346 I N 0.751 121.508 120.570 0.311 0.000 2.471 346 I HA 0.246 4.418 4.170 0.003 0.000 0.286 346 I C 0.923 177.229 176.117 0.315 0.000 1.079 346 I CA -0.587 60.918 61.300 0.341 0.000 1.398 346 I CB 1.241 39.521 38.000 0.467 0.000 1.403 346 I HN -0.127 nan 8.210 nan 0.000 0.530 347 V N 7.904 127.923 119.914 0.174 0.000 2.461 347 V HA 0.245 4.367 4.120 0.003 0.000 0.275 347 V C 0.197 176.232 176.094 -0.097 0.000 1.047 347 V CA -0.332 61.990 62.300 0.036 0.000 0.955 347 V CB 1.496 33.207 31.823 -0.188 0.000 0.988 347 V HN 0.410 nan 8.190 nan 0.000 0.471 348 V N 6.323 126.120 119.914 -0.195 0.000 2.656 348 V HA 0.492 4.614 4.120 0.003 0.000 0.307 348 V C -0.218 175.679 176.094 -0.327 0.000 1.051 348 V CA -0.563 61.489 62.300 -0.413 0.000 0.893 348 V CB 2.168 33.679 31.823 -0.520 0.000 0.999 348 V HN 0.659 nan 8.190 nan 0.000 0.426 349 I N 3.323 123.683 120.570 -0.351 0.000 2.291 349 I HA 0.278 4.450 4.170 0.003 0.000 0.290 349 I C -0.250 175.690 176.117 -0.295 0.000 1.050 349 I CA -0.203 60.917 61.300 -0.301 0.000 1.245 349 I CB 0.892 38.717 38.000 -0.292 0.000 1.405 349 I HN 0.540 nan 8.210 nan 0.000 0.478 350 D N 6.919 127.168 120.400 -0.251 0.000 2.317 350 D HA 0.134 4.776 4.640 0.003 0.000 0.252 350 D C -0.327 175.985 176.300 0.021 0.000 1.174 350 D CA 0.247 54.170 54.000 -0.129 0.000 0.866 350 D CB 0.988 41.752 40.800 -0.061 0.000 1.127 350 D HN 0.510 nan 8.370 nan 0.000 0.467 351 E N 1.911 122.083 120.200 -0.048 0.000 2.238 351 E HA 0.334 4.686 4.350 0.003 0.000 0.267 351 E C -0.213 176.414 176.600 0.045 0.000 0.887 351 E CA -0.752 55.650 56.400 0.002 0.000 0.769 351 E CB 1.177 30.831 29.700 -0.076 0.000 1.187 351 E HN 0.482 nan 8.360 nan 0.000 0.416 352 T N 0.241 114.855 114.554 0.101 0.000 2.726 352 T HA 0.275 4.627 4.350 0.003 0.000 0.294 352 T C 0.941 175.698 174.700 0.095 0.000 1.013 352 T CA 0.028 62.195 62.100 0.111 0.000 0.996 352 T CB 1.185 70.124 68.868 0.119 0.000 1.016 352 T HN 0.443 nan 8.240 nan 0.000 0.529 353 A N 0.049 122.943 122.820 0.123 0.000 2.291 353 A HA 0.559 4.881 4.320 0.003 0.000 0.220 353 A C 1.525 179.208 177.584 0.165 0.000 1.262 353 A CA 0.068 52.199 52.037 0.156 0.000 0.867 353 A CB -1.142 17.990 19.000 0.221 0.000 0.888 353 A HN 1.210 nan 8.150 nan 0.000 0.487 354 A N 0.483 123.353 122.820 0.085 0.000 3.056 354 A HA 0.501 4.823 4.320 0.003 0.000 0.274 354 A C 0.046 177.721 177.584 0.152 0.000 1.661 354 A CA -0.085 51.977 52.037 0.042 0.000 1.363 354 A CB -0.698 18.067 19.000 -0.392 0.000 1.139 354 A HN 0.785 nan 8.150 nan 0.000 0.598 355 V N 1.206 121.279 119.914 0.264 0.000 2.715 355 V HA 0.802 4.924 4.120 0.003 0.000 0.310 355 V C 0.822 177.166 176.094 0.418 0.000 1.054 355 V CA 0.797 63.241 62.300 0.240 0.000 0.928 355 V CB 1.633 33.500 31.823 0.074 0.000 1.007 355 V HN 1.681 nan 8.190 nan 0.000 0.437 356 G N 4.227 113.294 108.800 0.444 0.000 2.192 356 G HA2 -0.244 3.719 3.960 0.003 0.000 0.193 356 G HA3 -0.244 3.719 3.960 0.003 0.000 0.193 356 G C 0.475 175.652 174.900 0.461 0.000 0.999 356 G CA 0.322 45.707 45.100 0.475 0.000 0.659 356 G HN 0.831 nan 8.290 nan 0.000 0.503 357 F N 1.098 121.196 119.950 0.246 0.000 2.411 357 F HA 0.021 4.550 4.527 0.003 0.000 0.299 357 F C 1.597 177.449 175.800 0.087 0.000 1.077 357 F CA 0.951 59.068 58.000 0.196 0.000 1.439 357 F CB 0.110 39.255 39.000 0.242 0.000 1.085 357 F HN 0.154 nan 8.300 nan 0.000 0.564 358 N N 0.727 119.557 118.700 0.216 0.000 2.400 358 N HA 0.171 4.913 4.740 0.003 0.000 0.288 358 N C -0.020 175.433 175.510 -0.096 0.000 1.024 358 N CA -0.225 52.894 53.050 0.114 0.000 0.894 358 N CB 1.594 40.211 38.487 0.215 0.000 1.173 358 N HN -0.094 nan 8.380 nan 0.000 0.487 359 L N 1.847 122.976 121.223 -0.156 0.000 2.667 359 L HA 0.214 4.556 4.340 0.003 0.000 0.232 359 L C 1.566 178.355 176.870 -0.136 0.000 1.138 359 L CA 0.498 55.180 54.840 -0.263 0.000 0.921 359 L CB -0.906 40.995 42.059 -0.263 0.000 1.180 359 L HN 0.486 nan 8.230 nan 0.000 0.487 360 S N -1.017 114.652 115.700 -0.051 0.000 2.559 360 S HA 0.257 4.729 4.470 0.003 0.000 0.226 360 S C 1.392 175.989 174.600 -0.006 0.000 1.000 360 S CA -0.224 57.911 58.200 -0.109 0.000 0.948 360 S CB 0.227 63.241 63.200 -0.311 0.000 0.870 360 S HN 0.328 nan 8.310 nan 0.000 0.497 361 L N 1.841 123.119 121.223 0.093 0.000 2.627 361 L HA 0.297 4.639 4.340 0.003 0.000 0.232 361 L C 1.289 178.154 176.870 -0.009 0.000 1.150 361 L CA -0.308 54.588 54.840 0.094 0.000 0.917 361 L CB -0.504 41.624 42.059 0.115 0.000 1.104 361 L HN 0.264 nan 8.230 nan 0.000 0.445 362 G N 0.557 109.330 108.800 -0.046 0.000 2.406 362 G HA2 0.385 4.347 3.960 0.003 0.000 0.251 362 G HA3 0.385 4.347 3.960 0.003 0.000 0.251 362 G C 0.100 174.916 174.900 -0.140 0.000 1.271 362 G CA -0.264 44.783 45.100 -0.088 0.000 0.859 362 G HN 0.069 nan 8.290 nan 0.000 0.540 363 I N 2.212 122.679 120.570 -0.170 0.000 2.578 363 I HA 0.569 4.741 4.170 0.003 0.000 0.286 363 I C 1.356 177.187 176.117 -0.477 0.000 1.126 363 I CA -0.130 61.007 61.300 -0.272 0.000 1.380 363 I CB -0.520 37.344 38.000 -0.226 0.000 1.408 363 I HN 0.894 nan 8.210 nan 0.000 0.532 364 G N 3.949 112.413 108.800 -0.559 0.000 2.590 364 G HA2 0.425 4.387 3.960 0.003 0.000 0.276 364 G HA3 0.425 4.387 3.960 0.003 0.000 0.276 364 G C 0.506 174.855 174.900 -0.919 0.000 1.337 364 G CA 0.262 45.047 45.100 -0.526 0.000 1.030 364 G HN 2.413 nan 8.290 nan 0.000 0.534 365 F N -3.783 116.162 119.950 -0.007 0.000 3.093 365 F HA -0.158 4.370 4.527 0.002 0.000 0.287 365 F C -0.360 175.437 175.800 -0.006 0.000 0.882 365 F CA 0.672 58.668 58.000 -0.006 0.000 1.063 365 F CB -1.765 37.232 39.000 -0.005 0.000 1.097 365 F HN 0.475 nan 8.300 nan 0.000 0.604 366 E N 0.778 121.011 120.200 0.055 0.000 2.272 366 E HA 0.755 5.107 4.350 0.003 0.000 0.269 366 E C 0.678 177.292 176.600 0.023 0.000 0.877 366 E CA 0.084 56.526 56.400 0.070 0.000 0.755 366 E CB 1.968 31.683 29.700 0.025 0.000 1.192 366 E HN 0.206 nan 8.360 nan 0.000 0.422 367 A N 2.787 125.627 122.820 0.033 0.000 1.835 367 A HA 0.077 4.399 4.320 0.003 0.000 0.215 367 A C 1.306 178.892 177.584 0.003 0.000 1.199 367 A CA 1.626 53.675 52.037 0.019 0.000 0.615 367 A CB -1.143 17.870 19.000 0.023 0.000 0.838 367 A HN 1.140 nan 8.150 nan 0.000 0.444 368 G N 0.161 108.965 108.800 0.007 0.000 2.371 368 G HA2 -0.256 3.706 3.960 0.003 0.000 0.299 368 G HA3 -0.256 3.706 3.960 0.003 0.000 0.299 368 G C -0.202 174.709 174.900 0.018 0.000 1.014 368 G CA 0.296 45.401 45.100 0.008 0.000 1.097 368 G HN 0.556 nan 8.290 nan 0.000 0.512 369 N N 0.429 119.140 118.700 0.018 0.000 2.223 369 N HA 0.057 4.799 4.740 0.003 0.000 0.271 369 N C 0.808 176.342 175.510 0.041 0.000 1.315 369 N CA 0.941 54.001 53.050 0.017 0.000 0.835 369 N CB 0.377 38.872 38.487 0.014 0.000 1.066 369 N HN 0.642 nan 8.380 nan 0.000 0.486 370 K N 2.781 123.199 120.400 0.030 0.000 2.238 370 K HA 0.523 4.845 4.320 0.003 0.000 0.239 370 K C -2.304 174.304 176.600 0.013 0.000 0.987 370 K CA -1.640 54.686 56.287 0.065 0.000 0.857 370 K CB 0.479 32.982 32.500 0.005 0.000 1.154 370 K HN 0.247 nan 8.250 nan 0.000 0.439 371 P HA -0.007 nan 4.420 nan 0.000 0.266 371 P C -0.227 176.998 177.300 -0.126 0.000 1.193 371 P CA 0.129 63.167 63.100 -0.103 0.000 0.770 371 P CB 0.497 32.040 31.700 -0.261 0.000 0.836 372 K N 0.791 121.126 120.400 -0.109 0.000 2.305 372 K HA 0.025 4.347 4.320 0.003 0.000 0.199 372 K C 0.234 176.769 176.600 -0.108 0.000 1.047 372 K CA 0.762 56.994 56.287 -0.093 0.000 0.976 372 K CB 0.313 32.775 32.500 -0.063 0.000 0.765 372 K HN 0.480 nan 8.250 nan 0.000 0.474 373 E N 1.582 121.696 120.200 -0.143 0.000 2.114 373 E HA 0.025 4.377 4.350 0.003 0.000 0.266 373 E C 0.428 176.876 176.600 -0.253 0.000 0.896 373 E CA -0.204 56.113 56.400 -0.138 0.000 0.750 373 E CB 1.804 31.445 29.700 -0.099 0.000 1.121 373 E HN -0.044 nan 8.360 nan 0.000 0.413 374 L N 3.901 124.970 121.223 -0.256 0.000 2.012 374 L HA -0.142 4.200 4.340 0.003 0.000 0.210 374 L C 0.272 176.750 176.870 -0.653 0.000 1.073 374 L CA 1.950 56.493 54.840 -0.494 0.000 0.748 374 L CB -0.363 41.416 42.059 -0.466 0.000 0.891 374 L HN 0.425 nan 8.230 nan 0.000 0.431 375 Y N 0.747 120.949 120.300 -0.163 0.000 2.676 375 Y HA 0.502 5.054 4.550 0.004 0.000 0.338 375 Y C 0.363 176.184 175.900 -0.131 0.000 1.057 375 Y CA -0.048 57.967 58.100 -0.142 0.000 1.314 375 Y CB 0.093 38.528 38.460 -0.042 0.000 1.164 375 Y HN 0.182 nan 8.280 nan 0.000 0.509 376 S N -0.452 115.177 115.700 -0.117 0.000 2.587 376 S HA 0.287 4.760 4.470 0.003 0.000 0.269 376 S C 0.307 174.818 174.600 -0.149 0.000 1.154 376 S CA -1.060 57.075 58.200 -0.108 0.000 0.824 376 S CB 1.554 64.671 63.200 -0.139 0.000 1.118 376 S HN 0.362 nan 8.310 nan 0.000 0.462 377 E N 1.443 121.587 120.200 -0.093 0.000 2.219 377 E HA -0.209 4.143 4.350 0.003 0.000 0.198 377 E C 1.801 178.323 176.600 -0.129 0.000 0.998 377 E CA 1.975 58.328 56.400 -0.079 0.000 0.818 377 E CB -0.257 29.417 29.700 -0.043 0.000 0.741 377 E HN 0.912 nan 8.360 nan 0.000 0.477 378 E N 0.655 120.741 120.200 -0.189 0.000 2.016 378 E HA -0.060 4.292 4.350 0.003 0.000 0.190 378 E C 2.056 178.366 176.600 -0.483 0.000 0.985 378 E CA 1.208 57.469 56.400 -0.231 0.000 0.802 378 E CB -0.213 29.381 29.700 -0.177 0.000 0.762 378 E HN 0.111 nan 8.360 nan 0.000 0.448 379 A N 1.064 123.420 122.820 -0.773 0.000 1.871 379 A HA 0.238 4.560 4.320 0.003 0.000 0.211 379 A C 1.005 177.900 177.584 -1.148 0.000 1.207 379 A CA 0.629 51.742 52.037 -1.540 0.000 0.620 379 A CB 0.436 18.484 19.000 -1.587 0.000 0.860 379 A HN 0.146 nan 8.150 nan 0.000 0.450 380 V N 2.020 121.564 119.914 -0.616 0.000 2.488 380 V HA 0.394 4.516 4.120 0.003 0.000 0.293 380 V C -1.326 174.702 176.094 -0.109 0.000 1.027 380 V CA -0.601 61.513 62.300 -0.310 0.000 0.862 380 V CB 1.289 32.833 31.823 -0.466 0.000 1.008 380 V HN 0.789 nan 8.190 nan 0.000 0.428 381 N N 3.327 122.050 118.700 0.038 0.000 3.102 381 N HA 0.500 5.242 4.740 0.003 0.000 0.299 381 N C 1.213 176.829 175.510 0.178 0.000 1.482 381 N CA -0.097 53.008 53.050 0.092 0.000 0.785 381 N CB 0.932 39.435 38.487 0.027 0.000 1.680 381 N HN 0.345 nan 8.380 nan 0.000 0.594 382 G N -0.147 108.729 108.800 0.126 0.000 2.513 382 G HA2 -0.335 3.627 3.960 0.003 0.000 0.219 382 G HA3 -0.335 3.627 3.960 0.003 0.000 0.219 382 G C 0.953 175.919 174.900 0.109 0.000 1.160 382 G CA 1.279 46.444 45.100 0.109 0.000 0.767 382 G HN 0.657 nan 8.290 nan 0.000 0.571 383 E N 0.065 120.324 120.200 0.098 0.000 2.077 383 E HA -0.035 4.317 4.350 0.003 0.000 0.193 383 E C 2.902 179.590 176.600 0.145 0.000 0.989 383 E CA 1.380 57.836 56.400 0.094 0.000 0.800 383 E CB -0.652 29.091 29.700 0.072 0.000 0.746 383 E HN 0.397 nan 8.360 nan 0.000 0.452 384 T N 0.475 115.152 114.554 0.204 0.000 2.708 384 T HA -0.230 4.122 4.350 0.003 0.000 0.266 384 T C 1.845 176.800 174.700 0.424 0.000 1.037 384 T CA 1.528 63.812 62.100 0.307 0.000 1.146 384 T CB -0.257 68.807 68.868 0.327 0.000 0.865 384 T HN 0.227 nan 8.240 nan 0.000 0.435 385 Q N 0.200 120.256 119.800 0.427 0.000 2.096 385 Q HA -0.197 4.145 4.340 0.003 0.000 0.204 385 Q C 2.466 178.508 176.000 0.070 0.000 0.982 385 Q CA 1.184 57.081 55.803 0.156 0.000 0.850 385 Q CB -0.023 28.672 28.738 -0.072 0.000 0.901 385 Q HN 0.392 nan 8.270 nan 0.000 0.422 386 Q N -0.111 119.741 119.800 0.087 0.000 2.020 386 Q HA -0.155 4.187 4.340 0.003 0.000 0.202 386 Q C 2.065 178.118 176.000 0.089 0.000 0.982 386 Q CA 1.657 57.493 55.803 0.054 0.000 0.838 386 Q CB -0.633 28.131 28.738 0.042 0.000 0.899 386 Q HN 0.492 nan 8.270 nan 0.000 0.423 387 A N 0.856 123.753 122.820 0.128 0.000 1.917 387 A HA -0.260 4.062 4.320 0.003 0.000 0.219 387 A C 2.051 179.744 177.584 0.181 0.000 1.182 387 A CA 1.955 54.068 52.037 0.127 0.000 0.633 387 A CB -0.858 18.219 19.000 0.129 0.000 0.819 387 A HN 0.424 nan 8.150 nan 0.000 0.448 388 H N -0.436 118.723 119.070 0.148 0.000 2.267 388 H HA -0.129 4.429 4.556 0.004 0.000 0.297 388 H C 2.024 177.371 175.328 0.032 0.000 1.080 388 H CA 1.963 58.091 56.048 0.134 0.000 1.278 388 H CB -0.612 29.242 29.762 0.154 0.000 1.365 388 H HN 0.310 nan 8.280 nan 0.000 0.489 389 L N 1.386 122.697 121.223 0.146 0.000 1.997 389 L HA -0.227 4.115 4.340 0.003 0.000 0.216 389 L C 2.651 179.546 176.870 0.041 0.000 1.074 389 L CA 2.333 57.187 54.840 0.024 0.000 0.763 389 L CB -1.297 40.737 42.059 -0.042 0.000 0.890 389 L HN 0.310 nan 8.230 nan 0.000 0.434 390 Q N -0.446 119.386 119.800 0.053 0.000 2.112 390 Q HA -0.188 4.154 4.340 0.003 0.000 0.206 390 Q C 2.128 178.162 176.000 0.056 0.000 0.987 390 Q CA 2.453 58.278 55.803 0.037 0.000 0.858 390 Q CB -0.549 28.206 28.738 0.029 0.000 0.905 390 Q HN 0.599 nan 8.270 nan 0.000 0.420 391 A N 0.216 123.093 122.820 0.095 0.000 1.902 391 A HA -0.141 4.181 4.320 0.003 0.000 0.217 391 A C 2.160 179.796 177.584 0.087 0.000 1.181 391 A CA 1.540 53.644 52.037 0.111 0.000 0.623 391 A CB -0.791 18.280 19.000 0.118 0.000 0.818 391 A HN 0.499 nan 8.150 nan 0.000 0.443 392 I N -0.465 120.154 120.570 0.083 0.000 2.127 392 I HA -0.329 3.844 4.170 0.003 0.000 0.241 392 I C 2.528 178.582 176.117 -0.105 0.000 1.075 392 I CA 1.872 63.165 61.300 -0.011 0.000 1.334 392 I CB -0.496 37.492 38.000 -0.020 0.000 1.040 392 I HN 0.328 nan 8.210 nan 0.000 0.405 393 K N 0.808 121.165 120.400 -0.071 0.000 2.001 393 K HA -0.233 4.089 4.320 0.003 0.000 0.214 393 K C 2.044 178.608 176.600 -0.059 0.000 1.050 393 K CA 1.854 58.087 56.287 -0.090 0.000 0.934 393 K CB -0.249 32.219 32.500 -0.052 0.000 0.718 393 K HN 0.375 nan 8.250 nan 0.000 0.443 394 E N 0.586 120.794 120.200 0.013 0.000 2.153 394 E HA -0.206 4.146 4.350 0.003 0.000 0.194 394 E C 2.015 178.659 176.600 0.073 0.000 0.988 394 E CA 0.814 57.258 56.400 0.074 0.000 0.811 394 E CB -0.061 29.731 29.700 0.153 0.000 0.746 394 E HN 0.135 nan 8.360 nan 0.000 0.466 395 L N 0.986 122.232 121.223 0.038 0.000 2.023 395 L HA -0.117 4.225 4.340 0.003 0.000 0.205 395 L C 2.059 178.902 176.870 -0.044 0.000 1.073 395 L CA 1.505 56.376 54.840 0.051 0.000 0.745 395 L CB -0.299 41.792 42.059 0.054 0.000 0.900 395 L HN 0.059 nan 8.230 nan 0.000 0.435 396 I N -0.031 120.352 120.570 -0.312 0.000 2.226 396 I HA -0.289 3.883 4.170 0.003 0.000 0.245 396 I C 2.603 178.653 176.117 -0.111 0.000 1.100 396 I CA 1.144 62.149 61.300 -0.493 0.000 1.374 396 I CB -0.746 36.824 38.000 -0.718 0.000 1.057 396 I HN 0.397 nan 8.210 nan 0.000 0.413 397 A N 0.603 123.382 122.820 -0.068 0.000 1.986 397 A HA -0.258 4.064 4.320 0.003 0.000 0.220 397 A C 2.469 180.097 177.584 0.074 0.000 1.171 397 A CA 1.786 53.826 52.037 0.005 0.000 0.640 397 A CB -0.616 18.392 19.000 0.013 0.000 0.811 397 A HN 0.369 nan 8.150 nan 0.000 0.451 398 R N -1.257 119.309 120.500 0.109 0.000 2.100 398 R HA -0.050 4.293 4.340 0.003 0.000 0.220 398 R C 0.263 176.699 176.300 0.228 0.000 1.091 398 R CA 1.373 57.570 56.100 0.162 0.000 0.986 398 R CB 0.082 30.492 30.300 0.183 0.000 0.888 398 R HN 0.372 nan 8.270 nan 0.000 0.444 399 D N -0.174 120.413 120.400 0.312 0.000 2.433 399 D HA -0.025 4.617 4.640 0.003 0.000 0.211 399 D C 1.087 177.641 176.300 0.424 0.000 1.114 399 D CA 0.151 54.445 54.000 0.491 0.000 0.837 399 D CB 0.490 41.625 40.800 0.559 0.000 0.984 399 D HN 0.309 nan 8.370 nan 0.000 0.505 400 K N 0.619 121.216 120.400 0.327 0.000 2.281 400 K HA -0.122 4.200 4.320 0.003 0.000 0.203 400 K C 0.739 177.399 176.600 0.099 0.000 1.046 400 K CA 1.153 57.608 56.287 0.280 0.000 0.938 400 K CB -0.238 32.349 32.500 0.144 0.000 0.737 400 K HN 0.043 nan 8.250 nan 0.000 0.458 401 N N -0.207 118.488 118.700 -0.007 0.000 2.254 401 N HA 0.024 4.766 4.740 0.003 0.000 0.190 401 N C -0.456 174.945 175.510 -0.181 0.000 1.107 401 N CA -0.263 52.723 53.050 -0.106 0.000 0.869 401 N CB 0.263 38.678 38.487 -0.120 0.000 0.983 401 N HN 0.173 nan 8.380 nan 0.000 0.487 402 H N 1.150 120.194 119.070 -0.043 0.000 2.955 402 H HA 0.054 4.613 4.556 0.004 0.000 0.290 402 H C -1.530 173.631 175.328 -0.278 0.000 1.047 402 H CA -1.139 54.841 56.048 -0.114 0.000 1.484 402 H CB 1.102 30.826 29.762 -0.062 0.000 1.501 402 H HN 0.162 nan 8.280 nan 0.000 0.521 403 P HA -0.139 nan 4.420 nan 0.000 0.221 403 P C 1.641 178.359 177.300 -0.970 0.000 1.150 403 P CA 1.153 63.794 63.100 -0.765 0.000 0.800 403 P CB 0.276 31.226 31.700 -1.250 0.000 0.787 404 S N -1.028 114.309 115.700 -0.604 0.000 2.399 404 S HA -0.068 4.404 4.470 0.003 0.000 0.231 404 S C 1.016 175.449 174.600 -0.278 0.000 1.022 404 S CA 0.575 58.593 58.200 -0.304 0.000 0.983 404 S CB -1.578 61.641 63.200 0.031 0.000 0.803 404 S HN -0.077 nan 8.310 nan 0.000 0.480 405 V N 4.029 123.763 119.914 -0.300 0.000 2.446 405 V HA 0.362 4.484 4.120 0.003 0.000 0.276 405 V C 0.559 176.417 176.094 -0.394 0.000 1.030 405 V CA -0.118 61.954 62.300 -0.379 0.000 1.033 405 V CB 0.216 31.745 31.823 -0.489 0.000 0.993 405 V HN 0.502 nan 8.190 nan 0.000 0.477 409 S N 2.427 118.265 115.700 0.231 0.000 2.530 409 S HA 0.376 4.848 4.470 0.003 0.000 0.322 409 S C 0.156 174.840 174.600 0.140 0.000 1.085 409 S CA -0.379 57.877 58.200 0.093 0.000 1.096 409 S CB 0.612 63.801 63.200 -0.017 0.000 0.988 409 S HN 0.445 nan 8.310 nan 0.000 0.466 410 I N 4.323 124.982 120.570 0.148 0.000 2.546 410 I HA 0.344 4.516 4.170 0.003 0.000 0.255 410 I C 1.142 177.418 176.117 0.265 0.000 1.163 410 I CA 1.104 62.552 61.300 0.246 0.000 1.457 410 I CB -0.376 37.828 38.000 0.341 0.000 1.092 410 I HN 0.820 nan 8.210 nan 0.000 0.434 411 A N -0.342 122.553 122.820 0.126 0.000 2.544 411 A HA 0.609 4.931 4.320 0.003 0.000 0.291 411 A C -1.207 176.372 177.584 -0.008 0.000 1.055 411 A CA -0.687 51.407 52.037 0.095 0.000 0.651 411 A CB 0.525 19.655 19.000 0.217 0.000 1.296 411 A HN 0.056 nan 8.150 nan 0.000 0.431 412 N N 0.391 119.087 118.700 -0.007 0.000 2.504 412 N HA 0.485 5.227 4.740 0.003 0.000 0.280 412 N C -0.821 174.658 175.510 -0.051 0.000 1.052 412 N CA 0.065 53.074 53.050 -0.067 0.000 0.887 412 N CB 0.821 39.227 38.487 -0.136 0.000 1.323 412 N HN 0.690 nan 8.380 nan 0.000 0.509 413 E N 0.529 120.679 120.200 -0.084 0.000 2.340 413 E HA -0.148 4.204 4.350 0.003 0.000 0.240 413 E C -2.366 174.261 176.600 0.045 0.000 1.154 413 E CA 0.128 56.487 56.400 -0.069 0.000 0.717 413 E CB -1.092 28.560 29.700 -0.080 0.000 1.250 413 E HN 0.556 nan 8.360 nan 0.000 0.386 414 P HA 0.027 nan 4.420 nan 0.000 0.275 414 P C -0.202 177.230 177.300 0.220 0.000 1.228 414 P CA -0.123 63.126 63.100 0.248 0.000 0.786 414 P CB 0.735 32.616 31.700 0.302 0.000 0.927 415 D N 1.644 122.235 120.400 0.317 0.000 2.346 415 D HA 0.042 4.684 4.640 0.003 0.000 0.260 415 D C 1.036 177.566 176.300 0.384 0.000 1.252 415 D CA 0.216 54.431 54.000 0.358 0.000 0.895 415 D CB 0.201 41.187 40.800 0.311 0.000 1.097 415 D HN 0.260 nan 8.370 nan 0.000 0.489 416 T N 0.806 115.526 114.554 0.277 0.000 3.086 416 T HA 0.157 4.509 4.350 0.003 0.000 0.250 416 T C 1.575 176.388 174.700 0.190 0.000 1.074 416 T CA -0.100 62.124 62.100 0.206 0.000 0.988 416 T CB 0.211 69.130 68.868 0.084 0.000 0.988 416 T HN 0.230 nan 8.240 nan 0.000 0.530 417 R N 1.441 122.074 120.500 0.221 0.000 2.057 417 R HA 0.146 4.488 4.340 0.003 0.000 0.229 417 R C -1.477 174.909 176.300 0.142 0.000 1.136 417 R CA 0.260 56.459 56.100 0.164 0.000 0.952 417 R CB -1.620 28.770 30.300 0.151 0.000 0.848 417 R HN 0.364 nan 8.270 nan 0.000 0.430 418 P HA -0.127 nan 4.420 nan 0.000 0.267 418 P C -0.132 177.238 177.300 0.117 0.000 1.195 418 P CA 0.444 63.650 63.100 0.176 0.000 0.773 418 P CB 0.538 32.423 31.700 0.309 0.000 0.837 419 Q N 2.174 122.021 119.800 0.078 0.000 2.124 419 Q HA -0.113 4.229 4.340 0.003 0.000 0.202 419 Q C 1.908 177.890 176.000 -0.030 0.000 0.977 419 Q CA 2.444 58.264 55.803 0.029 0.000 0.850 419 Q CB -1.264 27.492 28.738 0.031 0.000 0.901 419 Q HN 0.615 nan 8.270 nan 0.000 0.429 420 G N -0.477 108.290 108.800 -0.055 0.000 2.744 420 G HA2 0.059 4.021 3.960 0.003 0.000 0.211 420 G HA3 0.059 4.021 3.960 0.003 0.000 0.211 420 G C 1.346 175.903 174.900 -0.572 0.000 1.143 420 G CA 0.537 45.531 45.100 -0.176 0.000 0.788 420 G HN 0.533 nan 8.290 nan 0.000 0.534 421 A N 1.274 123.638 122.820 -0.760 0.000 1.859 421 A HA -0.134 4.188 4.320 0.003 0.000 0.217 421 A C 2.280 179.842 177.584 -0.037 0.000 1.198 421 A CA 1.915 53.548 52.037 -0.673 0.000 0.629 421 A CB -0.520 18.393 19.000 -0.144 0.000 0.830 421 A HN 0.356 nan 8.150 nan 0.000 0.446 422 R N -0.454 120.046 120.500 -0.001 0.000 2.120 422 R HA -0.164 4.178 4.340 0.003 0.000 0.234 422 R C 2.183 178.523 176.300 0.067 0.000 1.123 422 R CA 1.699 57.846 56.100 0.078 0.000 0.975 422 R CB -0.234 30.092 30.300 0.043 0.000 0.866 422 R HN 0.753 nan 8.270 nan 0.000 0.446 423 E N -0.847 119.360 120.200 0.013 0.000 2.150 423 E HA -0.239 4.113 4.350 0.003 0.000 0.193 423 E C 1.529 178.148 176.600 0.032 0.000 0.985 423 E CA 1.106 57.514 56.400 0.013 0.000 0.814 423 E CB -0.123 29.580 29.700 0.005 0.000 0.752 423 E HN 0.475 nan 8.360 nan 0.000 0.466 424 Y N -0.878 119.366 120.300 -0.093 0.000 2.286 424 Y HA -0.046 4.507 4.550 0.003 0.000 0.293 424 Y C 1.317 177.097 175.900 -0.200 0.000 1.124 424 Y CA 1.352 59.378 58.100 -0.123 0.000 1.178 424 Y CB -0.001 38.393 38.460 -0.111 0.000 1.010 424 Y HN 0.024 nan 8.280 nan 0.000 0.536 425 F N -0.603 119.354 119.950 0.011 0.000 2.446 425 F HA 0.146 4.675 4.527 0.003 0.000 0.292 425 F C 2.481 178.206 175.800 -0.126 0.000 1.096 425 F CA 0.724 58.698 58.000 -0.043 0.000 1.438 425 F CB -0.825 38.277 39.000 0.170 0.000 1.107 425 F HN 0.096 nan 8.300 nan 0.000 0.546 426 A N 1.136 123.992 122.820 0.059 0.000 1.884 426 A HA -0.207 4.115 4.320 0.003 0.000 0.219 426 A C -0.234 177.281 177.584 -0.115 0.000 1.197 426 A CA 2.112 54.121 52.037 -0.047 0.000 0.637 426 A CB -2.068 16.911 19.000 -0.035 0.000 0.827 426 A HN 0.214 nan 8.150 nan 0.000 0.450 427 P HA -0.075 nan 4.420 nan 0.000 0.220 427 P C 1.366 178.553 177.300 -0.188 0.000 1.148 427 P CA 0.757 63.763 63.100 -0.156 0.000 0.803 427 P CB -0.112 31.488 31.700 -0.167 0.000 0.782 428 L N -1.276 119.801 121.223 -0.243 0.000 2.109 428 L HA -0.066 4.276 4.340 0.003 0.000 0.207 428 L C 2.437 179.217 176.870 -0.150 0.000 1.086 428 L CA 1.266 55.956 54.840 -0.249 0.000 0.760 428 L CB -1.030 40.776 42.059 -0.421 0.000 0.910 428 L HN -0.049 nan 8.230 nan 0.000 0.437 429 A N 0.023 122.744 122.820 -0.165 0.000 1.898 429 A HA -0.190 4.132 4.320 0.003 0.000 0.216 429 A C 2.157 179.622 177.584 -0.198 0.000 1.181 429 A CA 1.417 53.293 52.037 -0.269 0.000 0.620 429 A CB -0.323 18.297 19.000 -0.634 0.000 0.819 429 A HN 0.415 nan 8.150 nan 0.000 0.442 430 E N -0.209 119.888 120.200 -0.170 0.000 2.072 430 E HA -0.080 4.272 4.350 0.003 0.000 0.191 430 E C 2.354 178.887 176.600 -0.113 0.000 0.985 430 E CA 0.862 57.185 56.400 -0.129 0.000 0.801 430 E CB -0.280 29.353 29.700 -0.112 0.000 0.750 430 E HN 0.605 nan 8.360 nan 0.000 0.452 431 A N 1.055 123.803 122.820 -0.121 0.000 1.877 431 A HA -0.194 4.128 4.320 0.003 0.000 0.216 431 A C 2.411 179.923 177.584 -0.120 0.000 1.186 431 A CA 2.022 53.989 52.037 -0.116 0.000 0.620 431 A CB -1.040 17.886 19.000 -0.123 0.000 0.822 431 A HN 0.193 nan 8.150 nan 0.000 0.443 432 T N 0.001 114.484 114.554 -0.119 0.000 2.699 432 T HA -0.198 4.154 4.350 0.003 0.000 0.268 432 T C 2.003 176.639 174.700 -0.106 0.000 1.036 432 T CA 1.786 63.808 62.100 -0.130 0.000 1.147 432 T CB -0.298 68.528 68.868 -0.069 0.000 0.862 432 T HN 0.555 nan 8.240 nan 0.000 0.446 433 R N 0.828 121.286 120.500 -0.069 0.000 2.096 433 R HA -0.006 4.337 4.340 0.003 0.000 0.235 433 R C 2.599 178.863 176.300 -0.059 0.000 1.127 433 R CA 0.861 56.938 56.100 -0.039 0.000 0.968 433 R CB -0.100 30.174 30.300 -0.042 0.000 0.861 433 R HN 0.258 nan 8.270 nan 0.000 0.440 434 K N 1.034 121.384 120.400 -0.082 0.000 2.009 434 K HA -0.134 4.188 4.320 0.003 0.000 0.210 434 K C 2.180 178.713 176.600 -0.113 0.000 1.049 434 K CA 1.311 57.543 56.287 -0.091 0.000 0.929 434 K CB -0.500 31.944 32.500 -0.094 0.000 0.714 434 K HN 0.226 nan 8.250 nan 0.000 0.440 435 L N 0.384 121.525 121.223 -0.137 0.000 2.079 435 L HA -0.161 4.181 4.340 0.003 0.000 0.210 435 L C 0.495 177.268 176.870 -0.163 0.000 1.081 435 L CA 0.991 55.726 54.840 -0.176 0.000 0.752 435 L CB -0.247 41.679 42.059 -0.221 0.000 0.896 435 L HN 0.172 nan 8.230 nan 0.000 0.433 436 D N -2.198 118.136 120.400 -0.110 0.000 2.616 436 D HA 0.224 4.867 4.640 0.003 0.000 0.238 436 D C -2.253 174.078 176.300 0.053 0.000 1.354 436 D CA -1.442 52.562 54.000 0.006 0.000 0.970 436 D CB 1.882 42.777 40.800 0.159 0.000 1.369 436 D HN -0.266 nan 8.370 nan 0.000 0.585 437 P HA 0.116 nan 4.420 nan 0.000 0.257 437 P C 0.881 178.201 177.300 0.033 0.000 1.241 437 P CA 0.211 63.322 63.100 0.018 0.000 0.816 437 P CB 0.606 32.300 31.700 -0.010 0.000 1.150 438 T N -1.075 113.504 114.554 0.043 0.000 3.107 438 T HA 0.211 4.564 4.350 0.003 0.000 0.249 438 T C 0.511 175.208 174.700 -0.005 0.000 1.096 438 T CA 0.053 62.152 62.100 -0.001 0.000 1.012 438 T CB -0.286 68.551 68.868 -0.052 0.000 0.977 438 T HN -0.048 nan 8.240 nan 0.000 0.527 439 R N 1.335 121.873 120.500 0.065 0.000 2.673 439 R HA 0.475 4.817 4.340 0.003 0.000 0.281 439 R C -2.966 173.386 176.300 0.087 0.000 0.991 439 R CA -2.027 54.083 56.100 0.017 0.000 0.896 439 R CB 1.752 31.979 30.300 -0.122 0.000 1.201 439 R HN 0.092 nan 8.270 nan 0.000 0.457 440 P HA 0.118 nan 4.420 nan 0.000 0.269 440 P C -0.734 176.674 177.300 0.180 0.000 1.215 440 P CA -0.143 63.025 63.100 0.114 0.000 0.780 440 P CB 0.723 32.508 31.700 0.142 0.000 0.898 441 I N 0.560 121.259 120.570 0.215 0.000 2.646 441 I HA 0.573 4.745 4.170 0.003 0.000 0.299 441 I C -0.509 175.808 176.117 0.333 0.000 1.036 441 I CA -0.359 61.125 61.300 0.307 0.000 1.074 441 I CB 2.183 40.374 38.000 0.317 0.000 1.258 441 I HN 0.290 nan 8.210 nan 0.000 0.430 442 T N 4.905 119.613 114.554 0.257 0.000 2.816 442 T HA 0.432 4.784 4.350 0.003 0.000 0.299 442 T C -2.020 172.424 174.700 -0.427 0.000 1.230 442 T CA -0.423 61.642 62.100 -0.057 0.000 1.007 442 T CB 1.370 70.159 68.868 -0.131 0.000 1.289 442 T HN 0.718 nan 8.240 nan 0.000 0.508 443 C N 3.563 122.381 119.300 -0.802 0.000 2.679 443 C HA 0.656 5.118 4.460 0.003 0.000 0.354 443 C C -0.690 173.987 174.990 -0.523 0.000 1.067 443 C CA -0.503 58.047 59.018 -0.781 0.000 1.317 443 C CB -0.642 26.227 27.740 -1.452 0.000 1.843 443 C HN 0.787 nan 8.230 nan 0.000 0.459 444 V N 6.143 125.863 119.914 -0.323 0.000 2.540 444 V HA 0.087 4.209 4.120 0.003 0.000 0.297 444 V C 0.587 176.524 176.094 -0.262 0.000 1.024 444 V CA 0.584 62.724 62.300 -0.266 0.000 1.105 444 V CB 0.390 32.111 31.823 -0.171 0.000 0.938 444 V HN 0.892 nan 8.190 nan 0.000 0.482 445 N N 4.155 122.683 118.700 -0.288 0.000 2.426 445 N HA 0.420 5.162 4.740 0.003 0.000 0.275 445 N C -0.456 174.928 175.510 -0.210 0.000 1.019 445 N CA -0.452 52.439 53.050 -0.265 0.000 0.941 445 N CB 1.748 40.023 38.487 -0.353 0.000 1.123 445 N HN 0.501 nan 8.380 nan 0.000 0.486 449 C N 4.396 123.849 119.300 0.254 0.000 2.379 449 C HA 0.496 4.958 4.460 0.003 0.000 0.476 449 C C 0.557 175.727 174.990 0.299 0.000 1.068 449 C CA -0.657 58.524 59.018 0.271 0.000 1.406 449 C CB -2.192 25.667 27.740 0.198 0.000 1.496 449 C HN 0.494 nan 8.230 nan 0.000 0.551 450 D N 1.089 121.648 120.400 0.264 0.000 2.398 450 D HA 0.358 5.000 4.640 0.003 0.000 0.264 450 D C 1.339 177.511 176.300 -0.215 0.000 1.263 450 D CA -0.229 53.906 54.000 0.225 0.000 1.037 450 D CB 0.480 41.362 40.800 0.137 0.000 1.101 450 D HN 0.212 nan 8.370 nan 0.000 0.551 451 A N -1.219 120.984 122.820 -1.029 0.000 2.131 451 A HA -0.190 4.132 4.320 0.003 0.000 0.220 451 A C 1.632 178.662 177.584 -0.922 0.000 1.158 451 A CA 1.496 52.445 52.037 -1.814 0.000 0.665 451 A CB -1.110 16.714 19.000 -1.961 0.000 0.795 451 A HN 0.687 nan 8.150 nan 0.000 0.460 452 H N -1.958 116.914 119.070 -0.329 0.000 2.595 452 H HA 0.080 4.638 4.556 0.003 0.000 0.265 452 H C 2.051 177.333 175.328 -0.077 0.000 0.953 452 H CA 1.167 57.113 56.048 -0.170 0.000 1.197 452 H CB 0.479 30.175 29.762 -0.111 0.000 1.438 452 H HN 0.612 nan 8.280 nan 0.000 0.531 453 T N -2.730 111.855 114.554 0.052 0.000 3.003 453 T HA 0.026 4.378 4.350 0.003 0.000 0.261 453 T C 0.390 175.153 174.700 0.105 0.000 1.003 453 T CA -0.307 61.849 62.100 0.094 0.000 0.917 453 T CB 0.061 69.009 68.868 0.133 0.000 1.084 453 T HN 0.095 nan 8.240 nan 0.000 0.522 454 D N 2.200 122.662 120.400 0.103 0.000 2.382 454 D HA 0.290 4.932 4.640 0.003 0.000 0.245 454 D C 1.314 177.686 176.300 0.120 0.000 1.120 454 D CA 0.596 54.694 54.000 0.163 0.000 0.890 454 D CB 1.517 42.518 40.800 0.335 0.000 1.201 454 D HN 0.274 nan 8.370 nan 0.000 0.433 455 T N 0.482 115.102 114.554 0.110 0.000 3.003 455 T HA 0.152 4.504 4.350 0.003 0.000 0.261 455 T C 1.167 175.922 174.700 0.091 0.000 1.003 455 T CA -0.200 61.952 62.100 0.086 0.000 0.917 455 T CB 0.033 68.942 68.868 0.069 0.000 1.084 455 T HN 0.315 nan 8.240 nan 0.000 0.522 456 I N 1.064 121.694 120.570 0.100 0.000 4.139 456 I HA 0.338 4.510 4.170 0.003 0.000 0.320 456 I C 2.225 178.479 176.117 0.228 0.000 1.290 456 I CA 0.288 61.662 61.300 0.124 0.000 1.253 456 I CB 0.394 38.391 38.000 -0.006 0.000 1.122 456 I HN 0.097 nan 8.210 nan 0.000 0.421 457 S N 1.035 116.853 115.700 0.198 0.000 2.423 457 S HA -0.160 4.312 4.470 0.003 0.000 0.231 457 S C 1.677 176.429 174.600 0.254 0.000 1.014 457 S CA 1.414 59.742 58.200 0.213 0.000 0.965 457 S CB -0.443 62.843 63.200 0.144 0.000 0.785 457 S HN 0.608 nan 8.310 nan 0.000 0.495 458 D N 1.800 122.315 120.400 0.190 0.000 2.264 458 D HA -0.117 4.525 4.640 0.003 0.000 0.208 458 D C 1.459 177.805 176.300 0.077 0.000 0.966 458 D CA 0.666 54.744 54.000 0.129 0.000 0.864 458 D CB -0.410 40.446 40.800 0.093 0.000 0.933 458 D HN 0.391 nan 8.370 nan 0.000 0.499 459 L N -1.024 120.228 121.223 0.048 0.000 2.610 459 L HA 0.135 4.477 4.340 0.003 0.000 0.232 459 L C 0.444 177.032 176.870 -0.469 0.000 1.149 459 L CA 0.208 54.918 54.840 -0.217 0.000 0.872 459 L CB -0.369 41.485 42.059 -0.342 0.000 0.992 459 L HN -0.123 nan 8.230 nan 0.000 0.447 460 F N -1.435 118.518 119.950 0.006 0.000 2.661 460 F HA 0.297 4.827 4.527 0.004 0.000 0.347 460 F C 1.121 176.928 175.800 0.011 0.000 1.086 460 F CA -0.879 57.123 58.000 0.005 0.000 1.016 460 F CB 0.792 39.781 39.000 -0.018 0.000 1.368 460 F HN -0.254 nan 8.300 nan 0.000 0.505 461 D N -0.403 120.132 120.400 0.224 0.000 2.431 461 D HA 0.137 4.779 4.640 0.003 0.000 0.235 461 D C -0.142 176.226 176.300 0.112 0.000 0.980 461 D CA 1.139 55.218 54.000 0.132 0.000 0.912 461 D CB 0.781 41.650 40.800 0.115 0.000 1.056 461 D HN -0.005 nan 8.370 nan 0.000 0.494 462 V N 1.781 121.754 119.914 0.097 0.000 2.628 462 V HA 0.286 4.408 4.120 0.003 0.000 0.306 462 V C -0.476 175.567 176.094 -0.085 0.000 1.045 462 V CA -0.897 61.417 62.300 0.022 0.000 0.905 462 V CB 2.643 34.479 31.823 0.022 0.000 0.997 462 V HN -0.034 nan 8.190 nan 0.000 0.436 463 L N 4.602 125.734 121.223 -0.152 0.000 2.255 463 L HA 0.485 4.827 4.340 0.003 0.000 0.289 463 L C -0.417 176.235 176.870 -0.363 0.000 1.046 463 L CA 0.361 55.029 54.840 -0.287 0.000 0.816 463 L CB 0.415 42.283 42.059 -0.317 0.000 1.197 463 L HN 0.784 nan 8.230 nan 0.000 0.427 464 C N 6.355 125.424 119.300 -0.384 0.000 2.239 464 C HA 0.507 4.969 4.460 0.003 0.000 0.323 464 C C 0.087 174.852 174.990 -0.374 0.000 1.205 464 C CA -1.023 57.773 59.018 -0.369 0.000 1.584 464 C CB -0.346 27.197 27.740 -0.329 0.000 2.201 464 C HN 0.637 nan 8.230 nan 0.000 0.475 465 L N 4.153 125.161 121.223 -0.358 0.000 2.309 465 L HA 0.446 4.788 4.340 0.003 0.000 0.282 465 L C -0.304 176.456 176.870 -0.184 0.000 1.036 465 L CA -0.201 54.451 54.840 -0.313 0.000 0.806 465 L CB 0.933 42.794 42.059 -0.330 0.000 1.220 465 L HN 0.571 nan 8.230 nan 0.000 0.429 466 N N 3.448 122.063 118.700 -0.142 0.000 2.546 466 N HA 0.331 5.073 4.740 0.003 0.000 0.238 466 N C -0.854 174.627 175.510 -0.050 0.000 0.984 466 N CA -0.516 52.484 53.050 -0.084 0.000 0.935 466 N CB 0.941 39.402 38.487 -0.043 0.000 1.122 466 N HN 0.304 nan 8.380 nan 0.000 0.510 467 R N 1.844 122.286 120.500 -0.097 0.000 2.480 467 R HA 0.301 4.643 4.340 0.003 0.000 0.306 467 R C -0.420 175.852 176.300 -0.046 0.000 0.958 467 R CA -0.451 55.633 56.100 -0.025 0.000 0.861 467 R CB 0.741 31.170 30.300 0.215 0.000 1.171 467 R HN 0.556 nan 8.270 nan 0.000 0.445 468 Y N 1.046 121.488 120.300 0.238 0.000 2.706 468 Y HA 0.261 4.812 4.550 0.003 0.000 0.255 468 Y C -0.134 176.142 175.900 0.628 0.000 1.163 468 Y CA -0.607 57.796 58.100 0.505 0.000 1.174 468 Y CB 0.127 38.834 38.460 0.411 0.000 1.200 468 Y HN 0.472 nan 8.280 nan 0.000 0.544 469 Y N 0.877 121.650 120.300 0.789 0.000 2.916 469 Y HA 0.147 4.699 4.550 0.004 0.000 0.344 469 Y C 1.579 177.960 175.900 0.801 0.000 1.282 469 Y CA 1.198 59.665 58.100 0.612 0.000 1.604 469 Y CB -0.102 38.569 38.460 0.351 0.000 1.207 469 Y HN 0.468 nan 8.280 nan 0.000 0.561 470 G N 1.858 111.136 108.800 0.796 0.000 2.176 470 G HA2 -0.262 3.700 3.960 0.003 0.000 0.232 470 G HA3 -0.262 3.700 3.960 0.003 0.000 0.232 470 G C 0.522 175.872 174.900 0.750 0.000 0.986 470 G CA 0.179 45.773 45.100 0.822 0.000 0.643 470 G HN 0.766 nan 8.290 nan 0.000 0.522 471 W N -0.437 121.068 121.300 0.341 0.000 4.284 471 W HA 0.256 4.914 4.660 -0.002 0.000 0.187 471 W C 1.873 178.370 176.519 -0.036 0.000 2.358 471 W CA 0.778 58.093 57.345 -0.049 0.000 2.317 471 W CB -0.242 28.971 29.460 -0.412 0.000 1.610 471 W HN 0.089 nan 8.180 nan 0.000 0.596 472 Y N 1.078 121.499 120.300 0.202 0.000 2.421 472 Y HA 0.027 4.580 4.550 0.004 0.000 0.292 472 Y C 0.646 176.604 175.900 0.096 0.000 1.136 472 Y CA 0.700 58.833 58.100 0.055 0.000 1.255 472 Y CB 0.018 38.565 38.460 0.145 0.000 0.991 472 Y HN -0.415 nan 8.280 nan 0.000 0.552 473 V N -0.411 119.701 119.914 0.329 0.000 2.932 473 V HA 0.136 4.258 4.120 0.003 0.000 0.307 473 V C -0.703 175.587 176.094 0.326 0.000 1.147 473 V CA -1.277 61.206 62.300 0.304 0.000 0.951 473 V CB 1.995 34.026 31.823 0.348 0.000 1.031 473 V HN 0.198 nan 8.190 nan 0.000 0.426 474 Q N 1.282 121.234 119.800 0.255 0.000 2.453 474 Q HA -0.159 4.183 4.340 0.003 0.000 0.294 474 Q C 0.352 176.489 176.000 0.230 0.000 1.295 474 Q CA 0.955 56.899 55.803 0.235 0.000 0.853 474 Q CB -1.376 27.533 28.738 0.284 0.000 1.193 474 Q HN 0.725 nan 8.270 nan 0.000 0.461 475 S N 0.313 116.098 115.700 0.142 0.000 2.596 475 S HA 0.289 4.762 4.470 0.003 0.000 0.298 475 S C 1.493 176.136 174.600 0.072 0.000 1.255 475 S CA 0.628 58.854 58.200 0.043 0.000 1.083 475 S CB 0.628 63.772 63.200 -0.094 0.000 0.837 475 S HN 1.016 nan 8.310 nan 0.000 0.499 476 G N 2.845 111.726 108.800 0.136 0.000 2.179 476 G HA2 -0.233 3.729 3.960 0.003 0.000 0.257 476 G HA3 -0.233 3.729 3.960 0.003 0.000 0.257 476 G C -0.286 174.777 174.900 0.271 0.000 1.010 476 G CA 0.263 45.443 45.100 0.133 0.000 0.736 476 G HN 0.749 nan 8.290 nan 0.000 0.513 477 D N -0.244 120.346 120.400 0.316 0.000 2.438 477 D HA 0.473 5.115 4.640 0.003 0.000 0.257 477 D C 1.420 177.888 176.300 0.280 0.000 1.148 477 D CA -0.788 53.362 54.000 0.249 0.000 0.902 477 D CB 0.594 41.500 40.800 0.177 0.000 1.062 477 D HN -0.069 nan 8.370 nan 0.000 0.518 478 L N 2.815 124.203 121.223 0.275 0.000 2.141 478 L HA 0.019 4.361 4.340 0.003 0.000 0.209 478 L C 2.209 179.137 176.870 0.096 0.000 1.094 478 L CA 1.277 56.233 54.840 0.194 0.000 0.763 478 L CB -0.456 41.693 42.059 0.150 0.000 0.908 478 L HN 0.528 nan 8.230 nan 0.000 0.437 479 E N -0.751 119.504 120.200 0.093 0.000 2.051 479 E HA -0.240 4.112 4.350 0.003 0.000 0.192 479 E C 2.006 178.626 176.600 0.033 0.000 0.991 479 E CA 1.929 58.359 56.400 0.049 0.000 0.799 479 E CB 0.087 29.820 29.700 0.054 0.000 0.748 479 E HN 0.592 nan 8.360 nan 0.000 0.449 480 T N -2.110 112.481 114.554 0.061 0.000 3.009 480 T HA 0.200 4.552 4.350 0.003 0.000 0.258 480 T C 1.983 176.705 174.700 0.037 0.000 1.063 480 T CA 0.654 62.782 62.100 0.047 0.000 1.139 480 T CB -0.033 68.878 68.868 0.071 0.000 0.890 480 T HN 0.194 nan 8.240 nan 0.000 0.471 481 A N 1.867 124.743 122.820 0.094 0.000 1.940 481 A HA -0.124 4.199 4.320 0.003 0.000 0.219 481 A C 2.313 179.849 177.584 -0.081 0.000 1.176 481 A CA 1.897 54.000 52.037 0.110 0.000 0.631 481 A CB -0.836 18.331 19.000 0.278 0.000 0.814 481 A HN 0.725 nan 8.150 nan 0.000 0.446 482 E N -0.091 120.046 120.200 -0.105 0.000 2.072 482 E HA -0.187 4.165 4.350 0.003 0.000 0.190 482 E C 1.912 178.403 176.600 -0.182 0.000 0.982 482 E CA 1.272 57.555 56.400 -0.194 0.000 0.803 482 E CB -0.097 29.514 29.700 -0.150 0.000 0.755 482 E HN 0.636 nan 8.360 nan 0.000 0.453 483 K N 0.055 120.382 120.400 -0.122 0.000 2.057 483 K HA -0.115 4.207 4.320 0.003 0.000 0.207 483 K C 2.161 178.668 176.600 -0.156 0.000 1.049 483 K CA 1.443 57.666 56.287 -0.108 0.000 0.931 483 K CB -0.016 32.447 32.500 -0.061 0.000 0.714 483 K HN 0.032 nan 8.250 nan 0.000 0.440 484 V N 1.611 121.398 119.914 -0.212 0.000 2.307 484 V HA -0.226 3.896 4.120 0.003 0.000 0.245 484 V C 2.187 177.951 176.094 -0.551 0.000 1.045 484 V CA 1.406 63.496 62.300 -0.351 0.000 1.024 484 V CB -0.421 31.153 31.823 -0.416 0.000 0.651 484 V HN 0.249 nan 8.190 nan 0.000 0.449 485 L N 0.531 121.381 121.223 -0.622 0.000 1.989 485 L HA -0.227 4.115 4.340 0.003 0.000 0.211 485 L C 2.459 179.187 176.870 -0.236 0.000 1.071 485 L CA 2.531 57.069 54.840 -0.503 0.000 0.749 485 L CB -0.716 41.063 42.059 -0.468 0.000 0.890 485 L HN 0.465 nan 8.230 nan 0.000 0.431 486 E N -0.819 119.258 120.200 -0.205 0.000 2.150 486 E HA -0.269 4.083 4.350 0.003 0.000 0.193 486 E C 2.230 178.789 176.600 -0.068 0.000 0.985 486 E CA 1.021 57.357 56.400 -0.106 0.000 0.814 486 E CB -0.066 29.572 29.700 -0.103 0.000 0.752 486 E HN 0.529 nan 8.360 nan 0.000 0.466 487 K N 0.535 120.876 120.400 -0.098 0.000 2.062 487 K HA -0.206 4.116 4.320 0.003 0.000 0.205 487 K C 2.088 178.660 176.600 -0.047 0.000 1.051 487 K CA 1.548 57.797 56.287 -0.064 0.000 0.941 487 K CB 0.019 32.477 32.500 -0.070 0.000 0.719 487 K HN -0.034 nan 8.250 nan 0.000 0.440 488 E N 0.843 121.011 120.200 -0.054 0.000 2.106 488 E HA -0.132 4.220 4.350 0.003 0.000 0.192 488 E C 1.837 178.530 176.600 0.155 0.000 0.984 488 E CA 1.073 57.488 56.400 0.025 0.000 0.806 488 E CB -0.119 29.662 29.700 0.136 0.000 0.750 488 E HN 0.334 nan 8.360 nan 0.000 0.458 489 L N -0.039 121.272 121.223 0.146 0.000 2.072 489 L HA -0.088 4.254 4.340 0.003 0.000 0.205 489 L C 2.494 179.441 176.870 0.127 0.000 1.079 489 L CA 0.807 55.758 54.840 0.186 0.000 0.752 489 L CB -0.410 41.715 42.059 0.109 0.000 0.906 489 L HN 0.212 nan 8.230 nan 0.000 0.436 490 L N -0.308 120.946 121.223 0.052 0.000 2.131 490 L HA -0.179 4.163 4.340 0.003 0.000 0.210 490 L C 2.896 179.760 176.870 -0.010 0.000 1.092 490 L CA 0.959 55.814 54.840 0.025 0.000 0.759 490 L CB -0.727 41.337 42.059 0.007 0.000 0.903 490 L HN 0.241 nan 8.230 nan 0.000 0.435 491 A N -0.151 122.630 122.820 -0.065 0.000 1.865 491 A HA -0.250 4.072 4.320 0.003 0.000 0.217 491 A C 1.936 179.384 177.584 -0.226 0.000 1.191 491 A CA 1.728 53.642 52.037 -0.205 0.000 0.623 491 A CB -1.095 17.664 19.000 -0.402 0.000 0.826 491 A HN 0.504 nan 8.150 nan 0.000 0.444 492 W N -0.268 120.957 121.300 -0.124 0.000 2.342 492 W HA -0.178 4.484 4.660 0.003 0.000 0.297 492 W C 2.679 179.114 176.519 -0.140 0.000 1.213 492 W CA 1.476 58.747 57.345 -0.123 0.000 1.251 492 W CB -0.203 29.202 29.460 -0.092 0.000 1.136 492 W HN 0.530 nan 8.180 nan 0.000 0.526 493 Q N 1.117 120.984 119.800 0.112 0.000 2.030 493 Q HA -0.296 4.046 4.340 0.003 0.000 0.204 493 Q C 2.130 178.023 176.000 -0.179 0.000 0.986 493 Q CA 2.451 58.264 55.803 0.018 0.000 0.843 493 Q CB -0.375 28.394 28.738 0.050 0.000 0.904 493 Q HN 0.527 nan 8.270 nan 0.000 0.420 494 E N -0.134 119.965 120.200 -0.167 0.000 2.208 494 E HA -0.182 4.170 4.350 0.003 0.000 0.193 494 E C 1.945 178.272 176.600 -0.455 0.000 0.988 494 E CA 0.893 57.133 56.400 -0.267 0.000 0.828 494 E CB -0.168 29.500 29.700 -0.052 0.000 0.763 494 E HN 0.221 nan 8.360 nan 0.000 0.478 495 K N 0.903 121.127 120.400 -0.294 0.000 2.001 495 K HA -0.052 4.270 4.320 0.003 0.000 0.208 495 K C 1.922 178.404 176.600 -0.198 0.000 1.048 495 K CA 1.316 57.481 56.287 -0.204 0.000 0.932 495 K CB 0.100 32.491 32.500 -0.181 0.000 0.715 495 K HN 0.220 nan 8.250 nan 0.000 0.437 496 L N -1.120 120.007 121.223 -0.161 0.000 2.642 496 L HA 0.118 4.460 4.340 0.003 0.000 0.233 496 L C -0.121 176.767 176.870 0.030 0.000 1.077 496 L CA -0.129 54.706 54.840 -0.009 0.000 0.879 496 L CB 0.128 42.260 42.059 0.123 0.000 1.151 496 L HN 0.337 nan 8.230 nan 0.000 0.495 497 H N 0.160 119.283 119.070 0.088 0.000 2.776 497 H HA -0.195 4.364 4.556 0.004 0.000 0.300 497 H C 0.256 175.623 175.328 0.065 0.000 1.161 497 H CA 0.545 56.634 56.048 0.068 0.000 1.147 497 H CB -1.698 28.095 29.762 0.052 0.000 1.366 497 H HN 0.542 nan 8.280 nan 0.000 0.397 498 Q N 0.441 120.316 119.800 0.124 0.000 2.212 498 Q HA 0.346 4.688 4.340 0.003 0.000 0.238 498 Q C -2.223 173.819 176.000 0.069 0.000 0.955 498 Q CA -1.836 54.023 55.803 0.094 0.000 0.906 498 Q CB 0.931 29.708 28.738 0.065 0.000 1.215 498 Q HN 0.065 nan 8.270 nan 0.000 0.478 499 P HA 0.092 nan 4.420 nan 0.000 0.271 499 P C -1.003 176.270 177.300 -0.045 0.000 1.226 499 P CA 0.213 63.343 63.100 0.049 0.000 0.765 499 P CB 0.339 32.114 31.700 0.125 0.000 0.835 500 I N 4.624 125.142 120.570 -0.087 0.000 2.365 500 I HA 0.286 4.458 4.170 0.003 0.000 0.291 500 I C 0.419 176.365 176.117 -0.285 0.000 1.004 500 I CA -0.051 61.132 61.300 -0.195 0.000 1.311 500 I CB 0.578 38.470 38.000 -0.179 0.000 1.401 500 I HN 0.159 nan 8.210 nan 0.000 0.491 501 I N 7.060 127.406 120.570 -0.373 0.000 2.389 501 I HA 0.304 4.476 4.170 0.003 0.000 0.288 501 I C -0.609 175.250 176.117 -0.429 0.000 0.999 501 I CA -0.772 60.245 61.300 -0.471 0.000 1.129 501 I CB 1.567 39.203 38.000 -0.607 0.000 1.288 501 I HN 0.330 nan 8.210 nan 0.000 0.444 502 I N 5.784 126.065 120.570 -0.482 0.000 2.389 502 I HA -0.005 4.167 4.170 0.003 0.000 0.295 502 I C 1.564 177.568 176.117 -0.188 0.000 1.117 502 I CA 0.470 61.555 61.300 -0.359 0.000 1.317 502 I CB 0.629 38.316 38.000 -0.523 0.000 1.431 502 I HN 0.624 nan 8.210 nan 0.000 0.521 503 T N 1.434 115.903 114.554 -0.142 0.000 3.081 503 T HA 0.262 4.614 4.350 0.003 0.000 0.250 503 T C 0.548 175.306 174.700 0.097 0.000 1.100 503 T CA 0.056 62.118 62.100 -0.063 0.000 1.038 503 T CB -0.089 68.691 68.868 -0.147 0.000 0.962 503 T HN 0.518 nan 8.240 nan 0.000 0.516 504 E N 0.561 120.830 120.200 0.115 0.000 2.287 504 E HA 0.487 4.839 4.350 0.003 0.000 0.274 504 E C -1.905 174.790 176.600 0.158 0.000 0.896 504 E CA -1.078 55.423 56.400 0.169 0.000 0.788 504 E CB 2.126 31.783 29.700 -0.073 0.000 1.244 504 E HN 0.618 nan 8.360 nan 0.000 0.408 505 Y N 0.068 120.385 120.300 0.029 0.000 2.376 505 Y HA 0.737 5.290 4.550 0.006 0.000 0.321 505 Y C -0.469 175.558 175.900 0.211 0.000 1.189 505 Y CA -0.840 57.226 58.100 -0.057 0.000 1.069 505 Y CB 1.601 40.014 38.460 -0.078 0.000 1.292 505 Y HN 0.611 nan 8.280 nan 0.000 0.430 506 G N 1.203 110.035 108.800 0.053 0.000 2.328 506 G HA2 0.537 4.499 3.960 0.003 0.000 0.295 506 G HA3 0.537 4.499 3.960 0.003 0.000 0.295 506 G C -1.979 172.376 174.900 -0.908 0.000 1.413 506 G CA -0.302 44.632 45.100 -0.277 0.000 0.817 506 G HN 1.544 nan 8.290 nan 0.000 0.546 507 V N -2.052 117.240 119.914 -1.036 0.000 2.841 507 V HA 0.718 4.840 4.120 0.003 0.000 0.310 507 V C -0.661 174.602 176.094 -1.385 0.000 1.090 507 V CA -1.293 59.979 62.300 -1.713 0.000 0.930 507 V CB 1.774 32.611 31.823 -1.643 0.000 1.014 507 V HN 0.680 nan 8.190 nan 0.000 0.425 508 D N 2.288 121.599 120.400 -1.814 0.000 2.493 508 D HA 0.453 5.095 4.640 0.003 0.000 0.240 508 D C 0.016 175.876 176.300 -0.733 0.000 1.142 508 D CA 1.215 54.597 54.000 -1.030 0.000 0.872 508 D CB 0.708 40.876 40.800 -1.053 0.000 1.173 508 D HN 0.875 nan 8.370 nan 0.000 0.467 509 T N 2.580 116.950 114.554 -0.307 0.000 3.031 509 T HA 0.237 4.589 4.350 0.003 0.000 0.305 509 T C -0.169 174.541 174.700 0.016 0.000 0.985 509 T CA -0.679 61.355 62.100 -0.109 0.000 1.008 509 T CB 0.650 69.420 68.868 -0.163 0.000 1.005 509 T HN 0.198 nan 8.240 nan 0.000 0.444 510 L N 3.118 124.423 121.223 0.136 0.000 2.369 510 L HA 0.453 4.795 4.340 0.003 0.000 0.279 510 L C 1.019 177.883 176.870 -0.010 0.000 1.108 510 L CA -0.614 54.277 54.840 0.086 0.000 0.852 510 L CB 0.449 42.577 42.059 0.115 0.000 1.169 510 L HN 0.823 nan 8.230 nan 0.000 0.452 511 A N 3.431 126.231 122.820 -0.032 0.000 2.566 511 A HA 0.374 4.696 4.320 0.003 0.000 0.245 511 A C 1.247 178.791 177.584 -0.067 0.000 1.056 511 A CA 0.730 52.733 52.037 -0.058 0.000 0.757 511 A CB -0.123 18.855 19.000 -0.038 0.000 0.979 511 A HN 1.177 nan 8.150 nan 0.000 0.508 512 G N 1.149 109.860 108.800 -0.148 0.000 2.175 512 G HA2 -0.166 3.796 3.960 0.003 0.000 0.244 512 G HA3 -0.166 3.796 3.960 0.003 0.000 0.244 512 G C 0.160 174.945 174.900 -0.192 0.000 0.982 512 G CA 0.138 45.159 45.100 -0.132 0.000 0.641 512 G HN 1.162 nan 8.290 nan 0.000 0.527 513 L N 2.905 123.994 121.223 -0.223 0.000 2.282 513 L HA 0.447 4.789 4.340 0.003 0.000 0.287 513 L C -0.251 176.504 176.870 -0.191 0.000 1.075 513 L CA -0.203 54.574 54.840 -0.104 0.000 0.839 513 L CB -0.164 41.899 42.059 0.007 0.000 1.219 513 L HN 0.213 nan 8.230 nan 0.000 0.434 514 H N 2.871 121.982 119.070 0.068 0.000 2.499 514 H HA 0.549 5.105 4.556 -0.001 0.000 0.340 514 H C -0.506 174.862 175.328 0.067 0.000 1.148 514 H CA -0.301 55.784 56.048 0.062 0.000 1.215 514 H CB 2.361 32.146 29.762 0.038 0.000 1.529 514 H HN 0.598 nan 8.280 nan 0.000 0.510 518 T N 1.582 116.270 114.554 0.225 0.000 3.830 518 T HA -0.261 4.091 4.350 0.003 0.000 0.351 518 T C 0.013 174.934 174.700 0.368 0.000 0.758 518 T CA 1.536 63.797 62.100 0.270 0.000 1.857 518 T CB -1.512 67.495 68.868 0.231 0.000 1.864 518 T HN 0.577 nan 8.240 nan 0.000 0.772 522 S N -0.840 115.003 115.700 0.239 0.000 2.549 522 S HA 0.432 4.904 4.470 0.003 0.000 0.297 522 S C 0.906 175.569 174.600 0.105 0.000 1.115 522 S CA -0.458 57.832 58.200 0.150 0.000 1.059 522 S CB 2.345 65.645 63.200 0.167 0.000 1.046 522 S HN 0.204 nan 8.310 nan 0.000 0.506 523 E N 1.180 121.379 120.200 -0.002 0.000 2.171 523 E HA -0.222 4.130 4.350 0.003 0.000 0.197 523 E C 1.278 177.917 176.600 0.065 0.000 0.997 523 E CA 1.754 58.147 56.400 -0.013 0.000 0.810 523 E CB -0.115 29.533 29.700 -0.087 0.000 0.738 523 E HN 0.752 nan 8.360 nan 0.000 0.467 524 E N -0.030 120.243 120.200 0.122 0.000 2.106 524 E HA -0.165 4.187 4.350 0.003 0.000 0.192 524 E C 1.650 178.347 176.600 0.162 0.000 0.984 524 E CA 0.724 57.209 56.400 0.142 0.000 0.806 524 E CB -0.319 29.477 29.700 0.161 0.000 0.750 524 E HN 0.319 nan 8.360 nan 0.000 0.458 525 Y N 1.432 121.782 120.300 0.084 0.000 2.163 525 Y HA -0.230 4.321 4.550 0.002 0.000 0.288 525 Y C 2.406 178.359 175.900 0.088 0.000 1.136 525 Y CA 2.016 60.182 58.100 0.110 0.000 1.147 525 Y CB -0.186 38.349 38.460 0.124 0.000 0.987 525 Y HN 0.052 nan 8.280 nan 0.000 0.509 526 Q N -0.762 119.070 119.800 0.054 0.000 2.112 526 Q HA -0.253 4.089 4.340 0.003 0.000 0.206 526 Q C 2.270 178.232 176.000 -0.063 0.000 0.987 526 Q CA 2.308 58.063 55.803 -0.081 0.000 0.858 526 Q CB -0.456 28.216 28.738 -0.111 0.000 0.905 526 Q HN 0.610 nan 8.270 nan 0.000 0.420 527 C N -0.220 119.062 119.300 -0.030 0.000 2.446 527 C HA -0.037 4.425 4.460 0.003 0.000 0.277 527 C C 2.810 177.774 174.990 -0.044 0.000 1.275 527 C CA 0.768 59.771 59.018 -0.026 0.000 1.727 527 C CB -1.244 26.503 27.740 0.012 0.000 2.010 527 C HN 0.703 nan 8.230 nan 0.000 0.486 528 A N -1.236 121.550 122.820 -0.057 0.000 1.929 528 A HA -0.177 4.145 4.320 0.003 0.000 0.216 528 A C 1.903 179.415 177.584 -0.119 0.000 1.176 528 A CA 1.190 53.184 52.037 -0.072 0.000 0.628 528 A CB -0.782 18.197 19.000 -0.035 0.000 0.816 528 A HN 0.741 nan 8.150 nan 0.000 0.444 529 W N 0.654 121.697 121.300 -0.430 0.000 2.380 529 W HA -0.129 4.536 4.660 0.008 0.000 0.317 529 W C 1.882 178.263 176.519 -0.230 0.000 1.196 529 W CA 1.960 59.080 57.345 -0.375 0.000 1.307 529 W CB -0.460 28.686 29.460 -0.524 0.000 1.157 529 W HN 0.244 nan 8.180 nan 0.000 0.483 530 L N -0.069 121.134 121.223 -0.034 0.000 2.081 530 L HA -0.212 4.130 4.340 0.003 0.000 0.212 530 L C 1.627 178.158 176.870 -0.565 0.000 1.080 530 L CA 1.257 55.928 54.840 -0.283 0.000 0.754 530 L CB -1.099 40.852 42.059 -0.180 0.000 0.893 530 L HN -0.044 nan 8.230 nan 0.000 0.433 534 H N 0.431 119.149 119.070 -0.587 0.000 2.387 534 H HA -0.079 4.479 4.556 0.003 0.000 0.299 534 H C 1.893 177.066 175.328 -0.258 0.000 1.090 534 H CA 1.443 57.274 56.048 -0.362 0.000 1.332 534 H CB 0.063 29.775 29.762 -0.083 0.000 1.386 534 H HN 0.190 nan 8.280 nan 0.000 0.516 535 R N 0.340 120.753 120.500 -0.146 0.000 2.073 535 R HA -0.114 4.228 4.340 0.003 0.000 0.234 535 R C 2.383 178.606 176.300 -0.128 0.000 1.134 535 R CA 1.364 57.399 56.100 -0.109 0.000 0.952 535 R CB -0.260 29.970 30.300 -0.117 0.000 0.850 535 R HN 0.144 nan 8.270 nan 0.000 0.433 536 V N 0.801 120.565 119.914 -0.249 0.000 2.261 536 V HA -0.254 3.868 4.120 0.003 0.000 0.246 536 V C 2.129 178.234 176.094 0.017 0.000 1.047 536 V CA 1.753 63.943 62.300 -0.182 0.000 1.015 536 V CB -0.638 30.992 31.823 -0.321 0.000 0.642 536 V HN 0.124 nan 8.190 nan 0.000 0.446 537 F N 0.979 120.895 119.950 -0.057 0.000 2.091 537 F HA -0.200 4.329 4.527 0.003 0.000 0.299 537 F C 2.226 178.027 175.800 0.001 0.000 1.103 537 F CA 1.424 59.419 58.000 -0.008 0.000 1.228 537 F CB -1.372 37.662 39.000 0.057 0.000 0.984 537 F HN 0.259 nan 8.300 nan 0.000 0.477 538 D N -0.521 119.980 120.400 0.167 0.000 2.378 538 D HA -0.067 4.575 4.640 0.003 0.000 0.222 538 D C 2.179 178.498 176.300 0.031 0.000 0.980 538 D CA 0.540 54.575 54.000 0.058 0.000 0.907 538 D CB -0.228 40.579 40.800 0.011 0.000 0.899 538 D HN 0.295 nan 8.370 nan 0.000 0.527 539 R N -0.381 120.143 120.500 0.040 0.000 2.265 539 R HA 0.149 4.491 4.340 0.003 0.000 0.194 539 R C 0.011 176.331 176.300 0.034 0.000 0.931 539 R CA 0.123 56.235 56.100 0.019 0.000 1.032 539 R CB 1.039 31.338 30.300 -0.003 0.000 0.980 539 R HN -0.037 nan 8.270 nan 0.000 0.497 540 V N 1.958 121.910 119.914 0.062 0.000 2.328 540 V HA 0.020 4.142 4.120 0.003 0.000 0.278 540 V C 1.231 177.363 176.094 0.064 0.000 1.021 540 V CA -0.102 62.236 62.300 0.062 0.000 0.838 540 V CB 1.534 33.403 31.823 0.075 0.000 0.999 540 V HN 0.268 nan 8.190 nan 0.000 0.447 541 S N 4.304 120.036 115.700 0.054 0.000 2.423 541 S HA -0.110 4.362 4.470 0.003 0.000 0.231 541 S C 1.782 176.422 174.600 0.067 0.000 1.014 541 S CA 1.041 59.274 58.200 0.056 0.000 0.965 541 S CB -0.098 63.132 63.200 0.049 0.000 0.785 541 S HN 0.890 nan 8.310 nan 0.000 0.495 542 A N 0.999 123.857 122.820 0.063 0.000 2.167 542 A HA 0.405 4.727 4.320 0.003 0.000 0.214 542 A C 0.925 178.526 177.584 0.028 0.000 1.151 542 A CA 0.130 52.202 52.037 0.058 0.000 0.735 542 A CB -0.432 18.604 19.000 0.060 0.000 0.802 542 A HN 0.396 nan 8.150 nan 0.000 0.467 543 V N 0.383 120.309 119.914 0.021 0.000 2.479 543 V HA 0.092 4.214 4.120 0.003 0.000 0.281 543 V C 1.127 177.258 176.094 0.062 0.000 1.031 543 V CA 0.573 62.849 62.300 -0.040 0.000 1.038 543 V CB 1.257 33.039 31.823 -0.068 0.000 0.981 543 V HN 0.163 nan 8.190 nan 0.000 0.478 544 V N 4.157 124.035 119.914 -0.059 0.000 3.398 544 V HA 0.589 4.711 4.120 0.003 0.000 0.298 544 V C 0.655 176.490 176.094 -0.431 0.000 1.496 544 V CA 0.922 63.222 62.300 -0.000 0.000 1.044 544 V CB 0.588 32.460 31.823 0.082 0.000 0.880 544 V HN 0.930 nan 8.190 nan 0.000 0.443 545 G N 0.720 109.123 108.800 -0.662 0.000 2.732 545 G HA2 0.611 4.573 3.960 0.003 0.000 0.296 545 G HA3 0.611 4.573 3.960 0.003 0.000 0.296 545 G C -1.484 173.015 174.900 -0.669 0.000 1.448 545 G CA -0.389 44.210 45.100 -0.835 0.000 0.911 545 G HN 0.265 nan 8.290 nan 0.000 0.528 546 E N 0.642 120.553 120.200 -0.482 0.000 2.283 546 E HA 0.449 4.801 4.350 0.003 0.000 0.258 546 E C -1.259 175.421 176.600 0.133 0.000 0.893 546 E CA -0.810 55.502 56.400 -0.146 0.000 0.798 546 E CB 2.009 31.813 29.700 0.174 0.000 1.242 546 E HN 0.374 nan 8.360 nan 0.000 0.414 547 Q N 2.639 122.589 119.800 0.249 0.000 2.363 547 Q HA 0.300 4.642 4.340 0.003 0.000 0.265 547 Q C -0.384 175.901 176.000 0.475 0.000 1.032 547 Q CA -0.912 55.047 55.803 0.259 0.000 0.746 547 Q CB 2.555 31.351 28.738 0.097 0.000 1.237 547 Q HN 0.465 nan 8.270 nan 0.000 0.475 548 V N 2.701 122.827 119.914 0.354 0.000 2.872 548 V HA -0.132 3.990 4.120 0.003 0.000 0.307 548 V C 1.248 177.523 176.094 0.302 0.000 1.072 548 V CA 0.393 62.682 62.300 -0.017 0.000 1.148 548 V CB 0.557 32.412 31.823 0.052 0.000 0.954 548 V HN 0.935 nan 8.190 nan 0.000 0.490 549 W N 3.749 125.051 121.300 0.004 0.000 2.335 549 W HA -0.103 4.560 4.660 0.006 0.000 0.311 549 W C 0.747 177.405 176.519 0.232 0.000 1.213 549 W CA 1.385 58.825 57.345 0.158 0.000 1.274 549 W CB 0.277 29.883 29.460 0.243 0.000 1.148 549 W HN 0.667 nan 8.180 nan 0.000 0.498 550 N N -0.851 117.695 118.700 -0.256 0.000 2.478 550 N HA 0.086 4.828 4.740 0.003 0.000 0.291 550 N C -0.092 175.331 175.510 -0.145 0.000 1.090 550 N CA -0.578 52.199 53.050 -0.454 0.000 0.911 550 N CB 0.849 38.914 38.487 -0.704 0.000 1.546 550 N HN -0.086 nan 8.380 nan 0.000 0.500 551 F N 3.403 123.134 119.950 -0.366 0.000 2.202 551 F HA 0.248 4.780 4.527 0.008 0.000 0.301 551 F C 0.431 176.091 175.800 -0.234 0.000 1.082 551 F CA 1.131 58.752 58.000 -0.632 0.000 1.313 551 F CB 0.162 38.742 39.000 -0.700 0.000 1.024 551 F HN 0.465 nan 8.300 nan 0.000 0.495 552 A N -0.428 122.326 122.820 -0.110 0.000 2.539 552 A HA 0.426 4.748 4.320 0.003 0.000 0.296 552 A C -1.166 176.450 177.584 0.052 0.000 1.073 552 A CA -0.898 51.071 52.037 -0.114 0.000 0.700 552 A CB 0.465 19.393 19.000 -0.120 0.000 1.296 552 A HN 0.061 nan 8.150 nan 0.000 0.405 553 D N 0.986 121.368 120.400 -0.031 0.000 2.472 553 D HA 0.425 5.067 4.640 0.003 0.000 0.237 553 D C -0.350 175.995 176.300 0.076 0.000 1.141 553 D CA 1.362 55.320 54.000 -0.070 0.000 0.875 553 D CB 0.125 40.865 40.800 -0.099 0.000 1.192 553 D HN 0.427 nan 8.370 nan 0.000 0.450 554 F N -1.252 118.721 119.950 0.039 0.000 2.629 554 F HA 0.711 5.243 4.527 0.009 0.000 0.316 554 F C -0.469 175.400 175.800 0.115 0.000 1.081 554 F CA -1.647 56.393 58.000 0.067 0.000 0.954 554 F CB 0.738 39.779 39.000 0.068 0.000 1.337 554 F HN 0.277 nan 8.300 nan 0.000 0.474 555 A N 1.035 124.071 122.820 0.360 0.000 2.371 555 A HA 0.677 4.999 4.320 0.003 0.000 0.257 555 A C 0.104 177.942 177.584 0.424 0.000 1.089 555 A CA 0.468 52.665 52.037 0.267 0.000 0.794 555 A CB 0.012 19.138 19.000 0.210 0.000 1.029 555 A HN 1.191 nan 8.150 nan 0.000 0.488 556 T N -1.337 113.401 114.554 0.307 0.000 2.804 556 T HA 0.680 5.033 4.350 0.003 0.000 0.290 556 T C 0.073 174.988 174.700 0.358 0.000 1.099 556 T CA -0.037 62.294 62.100 0.384 0.000 1.011 556 T CB 0.655 69.695 68.868 0.286 0.000 1.291 556 T HN 1.276 nan 8.240 nan 0.000 0.523 557 S N 0.552 116.418 115.700 0.275 0.000 2.576 557 S HA 0.268 4.740 4.470 0.003 0.000 0.276 557 S C 0.103 174.762 174.600 0.098 0.000 1.339 557 S CA -0.864 57.439 58.200 0.173 0.000 1.039 557 S CB -0.213 62.899 63.200 -0.147 0.000 0.902 557 S HN 0.795 nan 8.310 nan 0.000 0.516 558 Q N 0.760 120.613 119.800 0.090 0.000 2.349 558 Q HA 0.488 4.830 4.340 0.003 0.000 0.287 558 Q C 0.461 176.476 176.000 0.026 0.000 1.044 558 Q CA 0.392 56.229 55.803 0.057 0.000 0.918 558 Q CB 0.420 29.191 28.738 0.054 0.000 1.242 558 Q HN 0.967 nan 8.270 nan 0.000 0.405 559 G N 0.366 109.190 108.800 0.039 0.000 2.466 559 G HA2 0.263 4.225 3.960 0.003 0.000 0.291 559 G HA3 0.263 4.225 3.960 0.003 0.000 0.291 559 G C 0.067 175.002 174.900 0.059 0.000 1.460 559 G CA -0.757 44.364 45.100 0.035 0.000 0.791 559 G HN 0.708 nan 8.290 nan 0.000 0.505 560 I N -1.225 119.386 120.570 0.068 0.000 3.001 560 I HA 0.194 4.366 4.170 0.003 0.000 0.268 560 I C 1.298 177.484 176.117 0.115 0.000 1.267 560 I CA 0.682 62.033 61.300 0.085 0.000 1.472 560 I CB -0.185 37.884 38.000 0.116 0.000 1.089 560 I HN 0.284 nan 8.210 nan 0.000 0.468 561 L N 0.758 122.066 121.223 0.143 0.000 2.375 561 L HA 0.197 4.539 4.340 0.003 0.000 0.215 561 L C 0.721 177.770 176.870 0.298 0.000 1.108 561 L CA 0.268 55.251 54.840 0.239 0.000 0.830 561 L CB -0.127 42.070 42.059 0.231 0.000 0.959 561 L HN 0.170 nan 8.230 nan 0.000 0.457 562 R N 1.113 121.732 120.500 0.197 0.000 2.275 562 R HA 0.318 4.660 4.340 0.003 0.000 0.326 562 R C -0.774 175.604 176.300 0.130 0.000 0.973 562 R CA -0.395 55.814 56.100 0.183 0.000 0.854 562 R CB 1.629 32.009 30.300 0.133 0.000 1.156 562 R HN -0.180 nan 8.270 nan 0.000 0.487 563 V N 2.245 122.251 119.914 0.152 0.000 2.352 563 V HA 0.151 4.273 4.120 0.003 0.000 0.253 563 V C 1.432 177.555 176.094 0.048 0.000 1.083 563 V CA 0.129 62.468 62.300 0.065 0.000 0.993 563 V CB 0.386 32.229 31.823 0.034 0.000 1.111 563 V HN 1.051 nan 8.190 nan 0.000 0.490 564 G N 3.471 112.289 108.800 0.029 0.000 2.296 564 G HA2 0.108 4.071 3.960 0.003 0.000 0.282 564 G HA3 0.108 4.071 3.960 0.003 0.000 0.282 564 G C 0.750 175.659 174.900 0.014 0.000 1.014 564 G CA 0.475 45.584 45.100 0.016 0.000 0.812 564 G HN 2.057 nan 8.290 nan 0.000 0.508 565 G N -1.374 107.443 108.800 0.028 0.000 2.331 565 G HA2 0.234 4.196 3.960 0.003 0.000 0.402 565 G HA3 0.234 4.196 3.960 0.003 0.000 0.402 565 G C -0.539 174.323 174.900 -0.064 0.000 1.275 565 G CA 0.100 45.196 45.100 -0.007 0.000 1.003 565 G HN 1.210 nan 8.290 nan 0.000 0.500 566 N N 0.057 118.584 118.700 -0.289 0.000 2.488 566 N HA 0.492 5.234 4.740 0.003 0.000 0.274 566 N C 0.581 175.871 175.510 -0.367 0.000 1.111 566 N CA -0.385 52.423 53.050 -0.403 0.000 0.974 566 N CB 0.526 38.454 38.487 -0.932 0.000 1.089 566 N HN 0.361 nan 8.380 nan 0.000 0.465 567 K N 2.812 123.099 120.400 -0.189 0.000 2.593 567 K HA 0.112 4.434 4.320 0.003 0.000 0.208 567 K C -0.030 176.428 176.600 -0.236 0.000 1.051 567 K CA 0.032 56.226 56.287 -0.154 0.000 1.111 567 K CB 0.439 32.941 32.500 0.003 0.000 0.849 567 K HN 0.571 nan 8.250 nan 0.000 0.479 568 K N 0.643 120.885 120.400 -0.264 0.000 2.458 568 K HA 0.069 4.391 4.320 0.003 0.000 0.194 568 K C 0.843 177.303 176.600 -0.233 0.000 1.024 568 K CA -0.148 55.977 56.287 -0.271 0.000 1.108 568 K CB 0.460 32.884 32.500 -0.126 0.000 0.846 568 K HN 0.164 nan 8.250 nan 0.000 0.518 569 G N 1.326 109.998 108.800 -0.213 0.000 2.414 569 G HA2 -0.026 3.936 3.960 0.003 0.000 0.236 569 G HA3 -0.026 3.936 3.960 0.003 0.000 0.236 569 G C 0.912 175.662 174.900 -0.249 0.000 1.293 569 G CA -0.509 44.470 45.100 -0.201 0.000 0.869 569 G HN 0.007 nan 8.290 nan 0.000 0.556 570 I N 0.858 121.243 120.570 -0.309 0.000 2.406 570 I HA 0.105 4.277 4.170 0.003 0.000 0.249 570 I C 0.643 176.338 176.117 -0.703 0.000 1.122 570 I CA 0.783 61.811 61.300 -0.454 0.000 1.431 570 I CB -0.767 36.988 38.000 -0.408 0.000 1.087 570 I HN 0.231 nan 8.210 nan 0.000 0.424 571 F N 0.797 120.471 119.950 -0.460 0.000 2.470 571 F HA 0.308 4.835 4.527 -0.000 0.000 0.329 571 F C 1.306 176.923 175.800 -0.305 0.000 1.072 571 F CA -0.982 56.771 58.000 -0.412 0.000 0.989 571 F CB 0.805 39.440 39.000 -0.609 0.000 1.193 571 F HN -0.150 nan 8.300 nan 0.000 0.481 572 T N -1.738 112.799 114.554 -0.028 0.000 2.667 572 T HA 0.144 4.496 4.350 0.003 0.000 0.305 572 T C 1.244 175.911 174.700 -0.054 0.000 1.022 572 T CA -0.498 61.572 62.100 -0.050 0.000 0.995 572 T CB 0.632 69.478 68.868 -0.038 0.000 1.026 572 T HN 0.723 nan 8.240 nan 0.000 0.527 573 R N 0.327 120.797 120.500 -0.050 0.000 2.193 573 R HA -0.053 4.289 4.340 0.003 0.000 0.213 573 R C 0.748 176.999 176.300 -0.082 0.000 1.055 573 R CA 1.229 57.301 56.100 -0.048 0.000 0.995 573 R CB -0.274 30.008 30.300 -0.030 0.000 0.893 573 R HN 0.833 nan 8.270 nan 0.000 0.459 574 D N -0.179 120.169 120.400 -0.086 0.000 2.395 574 D HA -0.003 4.639 4.640 0.003 0.000 0.226 574 D C -0.203 176.010 176.300 -0.145 0.000 1.146 574 D CA -0.231 53.697 54.000 -0.119 0.000 0.830 574 D CB 0.224 40.967 40.800 -0.094 0.000 0.958 574 D HN -0.036 nan 8.370 nan 0.000 0.501 575 R N -0.385 120.034 120.500 -0.134 0.000 3.875 575 R HA -0.176 4.166 4.340 0.003 0.000 0.321 575 R C -0.571 175.716 176.300 -0.022 0.000 1.196 575 R CA 0.507 56.510 56.100 -0.163 0.000 0.868 575 R CB -2.790 27.326 30.300 -0.306 0.000 1.333 575 R HN 0.445 nan 8.270 nan 0.000 0.522 576 K N 1.975 122.393 120.400 0.030 0.000 2.205 576 K HA 0.315 4.637 4.320 0.003 0.000 0.279 576 K C -2.048 174.631 176.600 0.132 0.000 1.027 576 K CA -1.674 54.660 56.287 0.079 0.000 0.932 576 K CB 1.187 33.703 32.500 0.026 0.000 1.032 576 K HN -0.116 nan 8.250 nan 0.000 0.466 577 P HA 0.128 nan 4.420 nan 0.000 0.286 577 P C -1.033 176.183 177.300 -0.140 0.000 1.269 577 P CA -0.335 62.680 63.100 -0.142 0.000 0.787 577 P CB 0.899 32.471 31.700 -0.213 0.000 0.920 578 K N 1.032 121.274 120.400 -0.265 0.000 2.107 578 K HA 0.180 4.502 4.320 0.003 0.000 0.251 578 K C 1.653 178.214 176.600 -0.065 0.000 1.012 578 K CA -0.360 55.851 56.287 -0.127 0.000 0.920 578 K CB 0.300 32.697 32.500 -0.171 0.000 1.033 578 K HN 0.380 nan 8.250 nan 0.000 0.478 579 S N 0.262 116.019 115.700 0.096 0.000 2.440 579 S HA -0.205 4.267 4.470 0.003 0.000 0.238 579 S C 1.959 176.646 174.600 0.146 0.000 1.010 579 S CA 1.050 59.412 58.200 0.270 0.000 0.972 579 S CB -0.423 62.909 63.200 0.220 0.000 0.774 579 S HN 0.668 nan 8.310 nan 0.000 0.501 580 A N 1.807 124.605 122.820 -0.037 0.000 2.070 580 A HA 0.304 4.626 4.320 0.003 0.000 0.220 580 A C 2.439 179.897 177.584 -0.210 0.000 1.159 580 A CA 1.388 53.361 52.037 -0.106 0.000 0.656 580 A CB -1.215 17.698 19.000 -0.145 0.000 0.800 580 A HN 0.743 nan 8.150 nan 0.000 0.453 581 A N -0.596 122.000 122.820 -0.372 0.000 1.908 581 A HA -0.030 4.292 4.320 0.003 0.000 0.218 581 A C 1.854 179.196 177.584 -0.404 0.000 1.181 581 A CA 1.600 53.316 52.037 -0.534 0.000 0.627 581 A CB -0.745 17.722 19.000 -0.888 0.000 0.818 581 A HN 0.509 nan 8.150 nan 0.000 0.445 582 F N -0.535 119.435 119.950 0.035 0.000 2.259 582 F HA -0.025 4.501 4.527 -0.002 0.000 0.298 582 F C 2.068 177.814 175.800 -0.091 0.000 1.088 582 F CA 0.608 58.633 58.000 0.041 0.000 1.358 582 F CB -0.459 38.613 39.000 0.120 0.000 1.040 582 F HN 0.156 nan 8.300 nan 0.000 0.505 583 L N 0.580 121.826 121.223 0.039 0.000 1.989 583 L HA -0.215 4.127 4.340 0.003 0.000 0.211 583 L C 2.085 178.822 176.870 -0.223 0.000 1.071 583 L CA 2.105 56.910 54.840 -0.058 0.000 0.749 583 L CB -0.905 41.124 42.059 -0.050 0.000 0.890 583 L HN 0.220 nan 8.230 nan 0.000 0.431 584 L N -0.173 120.816 121.223 -0.390 0.000 2.093 584 L HA -0.242 4.100 4.340 0.003 0.000 0.208 584 L C 2.682 179.152 176.870 -0.666 0.000 1.085 584 L CA 1.467 55.813 54.840 -0.823 0.000 0.755 584 L CB -0.538 40.822 42.059 -1.165 0.000 0.904 584 L HN 0.417 nan 8.230 nan 0.000 0.435 585 Q N 0.717 120.247 119.800 -0.450 0.000 2.170 585 Q HA -0.223 4.119 4.340 0.003 0.000 0.203 585 Q C 1.892 177.750 176.000 -0.236 0.000 0.976 585 Q CA 1.699 57.249 55.803 -0.421 0.000 0.858 585 Q CB -0.165 28.067 28.738 -0.843 0.000 0.907 585 Q HN 0.315 nan 8.270 nan 0.000 0.433 586 K N 0.110 120.402 120.400 -0.180 0.000 2.031 586 K HA -0.083 4.240 4.320 0.003 0.000 0.205 586 K C 2.295 178.837 176.600 -0.096 0.000 1.049 586 K CA 1.356 57.585 56.287 -0.096 0.000 0.939 586 K CB -0.189 32.278 32.500 -0.055 0.000 0.717 586 K HN 0.320 nan 8.250 nan 0.000 0.438 587 R N 0.125 120.520 120.500 -0.176 0.000 2.073 587 R HA -0.154 4.188 4.340 0.003 0.000 0.234 587 R C 1.691 177.987 176.300 -0.007 0.000 1.134 587 R CA 1.579 57.583 56.100 -0.161 0.000 0.952 587 R CB -0.204 29.893 30.300 -0.337 0.000 0.850 587 R HN 0.228 nan 8.270 nan 0.000 0.433 588 W N 0.948 122.176 121.300 -0.119 0.000 2.409 588 W HA -0.000 4.662 4.660 0.004 0.000 0.299 588 W C 2.486 178.960 176.519 -0.076 0.000 1.203 588 W CA 1.632 58.913 57.345 -0.107 0.000 1.298 588 W CB -1.221 28.174 29.460 -0.109 0.000 1.127 588 W HN 0.330 nan 8.180 nan 0.000 0.528 589 T N -2.072 112.564 114.554 0.138 0.000 3.023 589 T HA 0.152 4.504 4.350 0.003 0.000 0.266 589 T C 1.310 176.044 174.700 0.057 0.000 1.093 589 T CA 0.887 63.036 62.100 0.080 0.000 1.129 589 T CB -0.556 68.321 68.868 0.016 0.000 0.899 589 T HN -0.049 nan 8.240 nan 0.000 0.491 593 F N 2.180 122.120 119.950 -0.016 0.000 2.635 593 F HA 0.222 4.750 4.527 0.003 0.000 0.379 593 F C 1.640 177.421 175.800 -0.031 0.000 1.094 593 F CA 1.646 59.637 58.000 -0.015 0.000 1.300 593 F CB 0.286 39.292 39.000 0.009 0.000 1.035 593 F HN 0.767 nan 8.300 nan 0.000 0.581 594 G N 4.104 112.308 108.800 -0.993 0.000 2.341 594 G HA2 -0.330 3.632 3.960 0.003 0.000 0.292 594 G HA3 -0.330 3.632 3.960 0.003 0.000 0.292 594 G C -0.167 174.483 174.900 -0.416 0.000 1.021 594 G CA 0.629 45.199 45.100 -0.883 0.000 0.905 594 G HN 0.979 nan 8.290 nan 0.000 0.508 595 E N -0.598 119.430 120.200 -0.288 0.000 2.275 595 E HA 0.458 4.811 4.350 0.003 0.000 0.270 595 E C 0.086 176.508 176.600 -0.297 0.000 0.882 595 E CA -1.084 55.208 56.400 -0.180 0.000 0.758 595 E CB 0.984 30.631 29.700 -0.088 0.000 1.195 595 E HN 0.172 nan 8.360 nan 0.000 0.419 596 K N 4.512 124.718 120.400 -0.323 0.000 2.401 596 K HA 0.185 4.507 4.320 0.003 0.000 0.278 596 K C -2.214 174.163 176.600 -0.371 0.000 1.018 596 K CA -1.275 54.651 56.287 -0.602 0.000 0.981 596 K CB 0.412 32.717 32.500 -0.326 0.000 0.933 596 K HN 0.300 nan 8.250 nan 0.000 0.477 597 P HA -0.090 nan 4.420 nan 0.000 0.266 597 P C -0.743 176.477 177.300 -0.133 0.000 1.195 597 P CA -0.015 62.959 63.100 -0.209 0.000 0.768 597 P CB 0.597 32.187 31.700 -0.184 0.000 0.838 598 Q N 2.156 121.904 119.800 -0.087 0.000 2.651 598 Q HA -0.087 4.255 4.340 0.003 0.000 0.224 598 Q C 0.889 176.854 176.000 -0.058 0.000 1.094 598 Q CA 0.027 55.797 55.803 -0.055 0.000 1.018 598 Q CB 0.340 29.055 28.738 -0.039 0.000 1.292 598 Q HN 0.270 nan 8.270 nan 0.000 0.588 599 Q N -0.581 119.196 119.800 -0.038 0.000 2.508 599 Q HA 0.077 4.419 4.340 0.003 0.000 0.214 599 Q C -0.325 175.658 176.000 -0.029 0.000 0.979 599 Q CA 1.242 57.027 55.803 -0.031 0.000 0.911 599 Q CB 0.108 28.834 28.738 -0.020 0.000 0.969 599 Q HN 0.610 nan 8.270 nan 0.000 0.504 600 G N -2.597 106.184 108.800 -0.031 0.000 2.646 600 G HA2 0.515 4.478 3.960 0.003 0.000 0.291 600 G HA3 0.515 4.478 3.960 0.003 0.000 0.291 600 G C -0.462 174.422 174.900 -0.028 0.000 1.445 600 G CA -0.518 44.566 45.100 -0.027 0.000 0.814 600 G HN 0.137 nan 8.290 nan 0.000 0.495 601 G N 0.000 108.785 108.800 -0.024 0.000 5.446 601 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 601 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 601 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 601 G HN 0.000 nan 8.290 nan 0.000 0.925