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 1ujm_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKIDNAVLPE GSLVLVTGAN GFVASHVVEQ LLEHGYKVRG TARSASKLAN DATA SEQUENCE LQKRWDAKYP GRFETAVVED XLKQGAYDEV IKGAAGVAHI ASVVSFSNKY DATA SEQUENCE DEVVTPAIGG TLNALRAAAA TPSVKRFVLT SSTVSALIPK PNVEGIYLDE DATA SEQUENCE KSWNLESIDK AKTLPESDPQ KSLWVYAASK TEAELAAWKF XDENKPHFTL DATA SEQUENCE NAVLPNYTIG TIFDPETQSG STSGWXXSLF NGEVSPALAL XPPQYYVSAV DATA SEQUENCE DIGLLHLGCL VLPQIERRRV YGTAGTFDWN TVLATFRKLY PSKTFPADFP DATA SEQUENCE DQGQDLSKFD TAPSLEILKS LGRPGWRSIE ESIKDLVGSE TA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.587 177.584 0.005 0.000 1.274 2 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 2 A CB 0.000 18.974 19.000 -0.044 0.000 0.831 3 K N -0.239 120.163 120.400 0.003 0.000 2.127 3 K HA -0.076 4.254 4.320 0.016 0.000 0.208 3 K C -0.024 176.622 176.600 0.076 0.000 1.047 3 K CA 1.908 58.214 56.287 0.030 0.000 0.927 3 K CB -0.462 32.050 32.500 0.020 0.000 0.716 3 K HN 0.492 nan 8.250 nan 0.000 0.450 4 I N 1.759 122.386 120.570 0.094 0.000 2.359 4 I HA 0.086 4.266 4.170 0.016 0.000 0.284 4 I C -0.669 175.485 176.117 0.062 0.000 1.018 4 I CA -0.959 60.396 61.300 0.092 0.000 1.173 4 I CB 1.270 39.348 38.000 0.129 0.000 1.326 4 I HN -0.030 nan 8.210 nan 0.000 0.462 5 D N 6.235 126.661 120.400 0.044 0.000 2.350 5 D HA 0.101 4.751 4.640 0.016 0.000 0.249 5 D C 0.631 176.951 176.300 0.034 0.000 1.119 5 D CA 0.617 54.636 54.000 0.033 0.000 0.886 5 D CB 0.521 41.335 40.800 0.024 0.000 1.195 5 D HN 0.509 nan 8.370 nan 0.000 0.437 6 N N 1.332 120.051 118.700 0.032 0.000 2.782 6 N HA -0.188 4.561 4.740 0.016 0.000 0.251 6 N C -0.810 174.724 175.510 0.039 0.000 1.101 6 N CA 0.817 53.886 53.050 0.031 0.000 0.764 6 N CB -1.647 36.854 38.487 0.024 0.000 1.122 6 N HN 0.525 nan 8.380 nan 0.000 0.561 7 A N 0.563 123.416 122.820 0.055 0.000 2.524 7 A HA 0.309 4.639 4.320 0.016 0.000 0.250 7 A C 1.812 179.433 177.584 0.061 0.000 1.078 7 A CA 0.319 52.398 52.037 0.071 0.000 0.761 7 A CB 0.391 19.470 19.000 0.131 0.000 1.012 7 A HN 0.558 nan 8.150 nan 0.000 0.500 8 V N 1.973 121.912 119.914 0.042 0.000 2.720 8 V HA 0.033 4.163 4.120 0.016 0.000 0.256 8 V C 0.610 176.729 176.094 0.041 0.000 1.082 8 V CA 1.124 63.446 62.300 0.037 0.000 1.101 8 V CB -1.133 30.707 31.823 0.029 0.000 0.693 8 V HN 0.541 nan 8.190 nan 0.000 0.479 9 L N 1.591 122.844 121.223 0.050 0.000 2.305 9 L HA 0.550 4.900 4.340 0.016 0.000 0.284 9 L C -2.388 174.586 176.870 0.173 0.000 1.013 9 L CA -1.966 52.916 54.840 0.071 0.000 0.819 9 L CB 1.547 43.593 42.059 -0.022 0.000 1.227 9 L HN 0.059 nan 8.230 nan 0.000 0.417 10 P HA 0.002 nan 4.420 nan 0.000 0.269 10 P C -0.585 176.794 177.300 0.132 0.000 1.217 10 P CA -0.243 62.921 63.100 0.108 0.000 0.783 10 P CB 0.457 32.193 31.700 0.060 0.000 0.898 11 E N 0.833 121.037 120.200 0.008 0.000 2.452 11 E HA 0.186 4.546 4.350 0.016 0.000 0.261 11 E C 1.281 177.801 176.600 -0.133 0.000 0.987 11 E CA 0.877 57.182 56.400 -0.159 0.000 0.926 11 E CB -0.325 29.292 29.700 -0.138 0.000 0.934 11 E HN 0.775 nan 8.360 nan 0.000 0.452 12 G N 2.606 111.249 108.800 -0.262 0.000 2.184 12 G HA2 -0.341 3.628 3.960 0.016 0.000 0.264 12 G HA3 -0.341 3.628 3.960 0.016 0.000 0.264 12 G C 0.437 175.360 174.900 0.039 0.000 0.975 12 G CA 0.312 45.348 45.100 -0.107 0.000 0.642 12 G HN 0.497 nan 8.290 nan 0.000 0.536 13 S N -0.222 115.579 115.700 0.168 0.000 2.559 13 S HA 0.338 4.818 4.470 0.016 0.000 0.282 13 S C 0.377 175.066 174.600 0.149 0.000 1.336 13 S CA 0.219 58.524 58.200 0.176 0.000 1.037 13 S CB 1.190 64.515 63.200 0.209 0.000 0.853 13 S HN 1.006 nan 8.310 nan 0.000 0.523 14 L N 4.130 125.378 121.223 0.042 0.000 2.292 14 L HA 0.579 4.928 4.340 0.016 0.000 0.284 14 L C -0.898 175.935 176.870 -0.062 0.000 1.065 14 L CA 0.047 54.880 54.840 -0.012 0.000 0.806 14 L CB 0.924 42.962 42.059 -0.036 0.000 1.175 14 L HN 0.381 nan 8.230 nan 0.000 0.431 15 V N 6.038 125.894 119.914 -0.096 0.000 2.531 15 V HA 0.380 4.510 4.120 0.016 0.000 0.301 15 V C -0.517 175.478 176.094 -0.165 0.000 1.034 15 V CA -0.722 61.483 62.300 -0.159 0.000 0.865 15 V CB 1.673 33.373 31.823 -0.205 0.000 0.995 15 V HN 0.713 nan 8.190 nan 0.000 0.424 16 L N 6.817 127.924 121.223 -0.193 0.000 2.265 16 L HA 0.618 4.968 4.340 0.016 0.000 0.288 16 L C -0.460 176.286 176.870 -0.207 0.000 1.058 16 L CA 0.390 55.119 54.840 -0.186 0.000 0.809 16 L CB 1.337 43.277 42.059 -0.198 0.000 1.179 16 L HN 0.446 nan 8.230 nan 0.000 0.429 17 V N 4.409 124.238 119.914 -0.142 0.000 2.326 17 V HA 0.350 4.479 4.120 0.016 0.000 0.281 17 V C 0.286 176.346 176.094 -0.056 0.000 1.015 17 V CA -0.395 61.831 62.300 -0.123 0.000 0.823 17 V CB 1.283 33.050 31.823 -0.093 0.000 1.009 17 V HN 0.900 nan 8.190 nan 0.000 0.436 18 T N 0.961 115.476 114.554 -0.066 0.000 2.907 18 T HA 0.496 4.855 4.350 0.016 0.000 0.298 18 T C 1.091 175.794 174.700 0.005 0.000 1.017 18 T CA 0.456 62.573 62.100 0.028 0.000 1.118 18 T CB 1.253 70.192 68.868 0.118 0.000 0.948 18 T HN 1.855 nan 8.240 nan 0.000 0.531 19 G N 1.693 110.529 108.800 0.059 0.000 2.273 19 G HA2 -0.072 3.898 3.960 0.016 0.000 0.280 19 G HA3 -0.072 3.898 3.960 0.016 0.000 0.280 19 G C 0.923 175.859 174.900 0.060 0.000 1.047 19 G CA 0.005 45.132 45.100 0.046 0.000 0.869 19 G HN 1.573 nan 8.290 nan 0.000 0.502 20 A N 0.386 123.274 122.820 0.113 0.000 2.178 20 A HA -0.062 4.267 4.320 0.016 0.000 0.218 20 A C 2.185 179.900 177.584 0.219 0.000 1.157 20 A CA 1.848 53.989 52.037 0.172 0.000 0.689 20 A CB -0.268 18.911 19.000 0.298 0.000 0.787 20 A HN 1.070 nan 8.150 nan 0.000 0.465 21 N N 0.388 119.189 118.700 0.169 0.000 2.412 21 N HA 0.051 4.800 4.740 0.016 0.000 0.184 21 N C 0.883 176.457 175.510 0.105 0.000 1.101 21 N CA 0.747 53.879 53.050 0.137 0.000 0.881 21 N CB -0.550 37.999 38.487 0.103 0.000 0.969 21 N HN 0.239 nan 8.380 nan 0.000 0.459 22 G N 0.339 109.193 108.800 0.091 0.000 2.636 22 G HA2 0.168 4.137 3.960 0.016 0.000 0.246 22 G HA3 0.168 4.137 3.960 0.016 0.000 0.246 22 G C 0.275 175.250 174.900 0.126 0.000 1.216 22 G CA -0.548 44.602 45.100 0.083 0.000 0.854 22 G HN 0.107 nan 8.290 nan 0.000 0.572 23 F N 1.057 120.997 119.950 -0.017 0.000 2.031 23 F HA -0.135 4.402 4.527 0.016 0.000 0.295 23 F C 2.609 178.450 175.800 0.069 0.000 1.133 23 F CA 1.934 59.931 58.000 -0.005 0.000 1.188 23 F CB -0.620 38.333 39.000 -0.079 0.000 0.974 23 F HN 0.121 nan 8.300 nan 0.000 0.473 24 V N 0.998 120.767 119.914 -0.242 0.000 2.287 24 V HA -0.335 3.795 4.120 0.016 0.000 0.248 24 V C 2.816 178.778 176.094 -0.220 0.000 1.053 24 V CA 2.039 64.134 62.300 -0.342 0.000 1.027 24 V CB -1.737 29.996 31.823 -0.149 0.000 0.646 24 V HN 0.558 nan 8.190 nan 0.000 0.447 25 A N 0.806 123.548 122.820 -0.129 0.000 1.917 25 A HA -0.262 4.067 4.320 0.016 0.000 0.219 25 A C 2.535 180.104 177.584 -0.026 0.000 1.182 25 A CA 2.592 54.564 52.037 -0.109 0.000 0.633 25 A CB -0.905 18.068 19.000 -0.044 0.000 0.819 25 A HN 0.734 nan 8.150 nan 0.000 0.448 26 S N -0.800 114.947 115.700 0.078 0.000 2.419 26 S HA -0.239 4.241 4.470 0.016 0.000 0.235 26 S C 1.671 176.408 174.600 0.229 0.000 1.019 26 S CA 1.684 60.054 58.200 0.283 0.000 0.982 26 S CB -0.749 62.658 63.200 0.344 0.000 0.789 26 S HN 0.725 nan 8.310 nan 0.000 0.490 27 H N 0.397 119.488 119.070 0.033 0.000 2.448 27 H HA 0.252 4.817 4.556 0.016 0.000 0.292 27 H C 2.098 177.412 175.328 -0.022 0.000 1.035 27 H CA 1.097 57.176 56.048 0.052 0.000 1.349 27 H CB -0.134 29.507 29.762 -0.202 0.000 1.425 27 H HN 0.242 nan 8.280 nan 0.000 0.539 28 V N -0.147 119.736 119.914 -0.053 0.000 2.307 28 V HA -0.223 3.907 4.120 0.016 0.000 0.245 28 V C 2.279 178.284 176.094 -0.147 0.000 1.045 28 V CA 1.439 63.643 62.300 -0.159 0.000 1.024 28 V CB -0.505 31.105 31.823 -0.355 0.000 0.651 28 V HN 0.253 nan 8.190 nan 0.000 0.449 29 V N 0.114 119.918 119.914 -0.183 0.000 2.287 29 V HA -0.323 3.806 4.120 0.016 0.000 0.248 29 V C 2.519 178.356 176.094 -0.429 0.000 1.053 29 V CA 2.470 64.549 62.300 -0.368 0.000 1.027 29 V CB -0.646 30.781 31.823 -0.660 0.000 0.646 29 V HN 0.650 nan 8.190 nan 0.000 0.447 30 E N -0.023 120.046 120.200 -0.219 0.000 2.085 30 E HA -0.305 4.055 4.350 0.016 0.000 0.194 30 E C 2.193 178.730 176.600 -0.104 0.000 0.994 30 E CA 1.797 58.138 56.400 -0.100 0.000 0.801 30 E CB -0.261 29.575 29.700 0.226 0.000 0.743 30 E HN 0.546 nan 8.360 nan 0.000 0.453 31 Q N 0.096 119.890 119.800 -0.009 0.000 2.119 31 Q HA -0.049 4.301 4.340 0.016 0.000 0.201 31 Q C 2.088 178.103 176.000 0.025 0.000 0.972 31 Q CA 1.407 57.241 55.803 0.051 0.000 0.847 31 Q CB -0.251 28.517 28.738 0.049 0.000 0.903 31 Q HN 0.434 nan 8.270 nan 0.000 0.433 32 L N -0.567 120.612 121.223 -0.074 0.000 1.994 32 L HA -0.197 4.153 4.340 0.016 0.000 0.208 32 L C 2.287 179.131 176.870 -0.044 0.000 1.071 32 L CA 1.130 55.958 54.840 -0.020 0.000 0.745 32 L CB -0.518 41.474 42.059 -0.111 0.000 0.892 32 L HN 0.271 nan 8.230 nan 0.000 0.431 33 L N -0.506 120.523 121.223 -0.323 0.000 2.042 33 L HA -0.241 4.109 4.340 0.016 0.000 0.210 33 L C 2.586 179.067 176.870 -0.649 0.000 1.076 33 L CA 1.225 55.704 54.840 -0.602 0.000 0.749 33 L CB -0.541 40.845 42.059 -1.120 0.000 0.893 33 L HN 0.275 nan 8.230 nan 0.000 0.432 34 E N 0.027 119.916 120.200 -0.517 0.000 2.153 34 E HA -0.225 4.135 4.350 0.016 0.000 0.194 34 E C 1.491 178.023 176.600 -0.114 0.000 0.988 34 E CA 1.409 57.694 56.400 -0.191 0.000 0.811 34 E CB -0.072 29.647 29.700 0.032 0.000 0.746 34 E HN 0.497 nan 8.360 nan 0.000 0.466 35 H N -1.449 117.569 119.070 -0.086 0.000 2.538 35 H HA 0.338 4.904 4.556 0.017 0.000 0.286 35 H C 0.883 176.075 175.328 -0.226 0.000 1.035 35 H CA 0.661 56.676 56.048 -0.055 0.000 1.169 35 H CB 0.401 30.221 29.762 0.096 0.000 1.417 35 H HN 0.302 nan 8.280 nan 0.000 0.567 36 G N -0.438 108.264 108.800 -0.164 0.000 2.148 36 G HA2 -0.323 3.647 3.960 0.016 0.000 0.254 36 G HA3 -0.323 3.647 3.960 0.016 0.000 0.254 36 G C -0.332 174.372 174.900 -0.326 0.000 0.981 36 G CA -0.105 44.846 45.100 -0.248 0.000 0.670 36 G HN 0.339 nan 8.290 nan 0.000 0.528 37 Y N 0.601 120.859 120.300 -0.071 0.000 2.320 37 Y HA 0.568 5.128 4.550 0.018 0.000 0.324 37 Y C 1.119 176.956 175.900 -0.106 0.000 1.190 37 Y CA -0.507 57.546 58.100 -0.078 0.000 1.215 37 Y CB 0.933 39.343 38.460 -0.082 0.000 1.221 37 Y HN -0.007 nan 8.280 nan 0.000 0.486 38 K N 1.709 122.157 120.400 0.079 0.000 2.144 38 K HA 0.608 4.937 4.320 0.016 0.000 0.270 38 K C -1.211 175.370 176.600 -0.031 0.000 1.005 38 K CA -0.594 55.693 56.287 -0.001 0.000 0.932 38 K CB 1.345 33.837 32.500 -0.013 0.000 1.021 38 K HN 0.336 nan 8.250 nan 0.000 0.462 39 V N 2.505 122.373 119.914 -0.076 0.000 2.789 39 V HA 0.392 4.522 4.120 0.016 0.000 0.311 39 V C -0.742 175.184 176.094 -0.280 0.000 1.073 39 V CA -0.946 61.281 62.300 -0.121 0.000 0.921 39 V CB 1.931 33.719 31.823 -0.057 0.000 1.009 39 V HN 0.692 nan 8.190 nan 0.000 0.426 40 R N 2.228 122.566 120.500 -0.271 0.000 2.371 40 R HA 0.643 4.993 4.340 0.016 0.000 0.312 40 R C -0.056 176.086 176.300 -0.263 0.000 0.980 40 R CA -0.201 55.684 56.100 -0.359 0.000 0.867 40 R CB 1.255 31.429 30.300 -0.211 0.000 1.163 40 R HN 0.954 nan 8.270 nan 0.000 0.492 41 G N 1.978 110.572 108.800 -0.344 0.000 2.356 41 G HA2 0.337 4.307 3.960 0.016 0.000 0.322 41 G HA3 0.337 4.307 3.960 0.016 0.000 0.322 41 G C -0.335 174.604 174.900 0.065 0.000 1.125 41 G CA -0.424 44.699 45.100 0.039 0.000 0.885 41 G HN 0.570 nan 8.290 nan 0.000 0.467 42 T N -1.063 113.547 114.554 0.092 0.000 2.929 42 T HA 0.805 5.165 4.350 0.016 0.000 0.284 42 T C -0.005 174.769 174.700 0.124 0.000 1.014 42 T CA -0.179 61.984 62.100 0.104 0.000 1.051 42 T CB 1.963 70.917 68.868 0.143 0.000 1.028 42 T HN 1.455 nan 8.240 nan 0.000 0.485 43 A N 1.937 124.819 122.820 0.103 0.000 2.606 43 A HA 0.631 4.961 4.320 0.016 0.000 0.293 43 A C 0.786 178.407 177.584 0.062 0.000 1.082 43 A CA -1.075 51.017 52.037 0.092 0.000 0.685 43 A CB 1.202 20.268 19.000 0.110 0.000 1.284 43 A HN 0.833 nan 8.150 nan 0.000 0.408 44 R N 0.162 120.691 120.500 0.049 0.000 2.241 44 R HA 0.003 4.352 4.340 0.016 0.000 0.224 44 R C 0.387 176.703 176.300 0.027 0.000 1.101 44 R CA 1.506 57.624 56.100 0.031 0.000 0.995 44 R CB -0.160 30.156 30.300 0.027 0.000 0.870 44 R HN 0.832 nan 8.270 nan 0.000 0.463 45 S N -2.991 112.732 115.700 0.038 0.000 2.550 45 S HA 0.510 4.990 4.470 0.016 0.000 0.270 45 S C 0.183 174.812 174.600 0.048 0.000 1.145 45 S CA -0.531 57.689 58.200 0.034 0.000 0.852 45 S CB 1.883 65.100 63.200 0.028 0.000 1.119 45 S HN -0.015 nan 8.310 nan 0.000 0.465 46 A N 1.889 124.736 122.820 0.044 0.000 2.015 46 A HA 0.058 4.388 4.320 0.016 0.000 0.219 46 A C 2.206 179.825 177.584 0.058 0.000 1.163 46 A CA 1.814 53.886 52.037 0.058 0.000 0.646 46 A CB -1.331 17.696 19.000 0.045 0.000 0.806 46 A HN 1.564 nan 8.150 nan 0.000 0.448 47 S N 0.124 115.848 115.700 0.041 0.000 2.402 47 S HA -0.125 4.354 4.470 0.016 0.000 0.229 47 S C 1.665 176.284 174.600 0.031 0.000 1.021 47 S CA 1.331 59.550 58.200 0.031 0.000 0.974 47 S CB -0.340 62.872 63.200 0.021 0.000 0.800 47 S HN 0.593 nan 8.310 nan 0.000 0.484 48 K N 0.084 120.507 120.400 0.039 0.000 2.442 48 K HA 0.175 4.505 4.320 0.016 0.000 0.198 48 K C 0.979 177.609 176.600 0.050 0.000 1.042 48 K CA 0.442 56.752 56.287 0.039 0.000 0.958 48 K CB -0.094 32.432 32.500 0.045 0.000 0.766 48 K HN 0.249 nan 8.250 nan 0.000 0.474 49 L N -0.950 120.318 121.223 0.075 0.000 2.858 49 L HA 0.294 4.643 4.340 0.016 0.000 0.251 49 L C 1.428 178.342 176.870 0.074 0.000 1.149 49 L CA 0.278 55.183 54.840 0.109 0.000 0.955 49 L CB 0.238 42.434 42.059 0.228 0.000 1.289 49 L HN -0.038 nan 8.230 nan 0.000 0.542 50 A N 0.082 122.926 122.820 0.041 0.000 1.865 50 A HA -0.207 4.123 4.320 0.016 0.000 0.217 50 A C 1.984 179.545 177.584 -0.040 0.000 1.191 50 A CA 1.967 54.016 52.037 0.020 0.000 0.623 50 A CB -0.499 18.508 19.000 0.012 0.000 0.826 50 A HN 0.521 nan 8.150 nan 0.000 0.444 51 N N 0.138 118.794 118.700 -0.074 0.000 2.104 51 N HA -0.127 4.623 4.740 0.016 0.000 0.190 51 N C 1.702 177.057 175.510 -0.259 0.000 1.024 51 N CA 1.570 54.542 53.050 -0.131 0.000 0.853 51 N CB -0.528 37.892 38.487 -0.112 0.000 1.008 51 N HN 0.518 nan 8.380 nan 0.000 0.424 52 L N 0.712 121.726 121.223 -0.349 0.000 2.093 52 L HA -0.148 4.201 4.340 0.016 0.000 0.208 52 L C 2.579 179.016 176.870 -0.722 0.000 1.085 52 L CA 0.836 55.198 54.840 -0.798 0.000 0.755 52 L CB -0.352 41.157 42.059 -0.918 0.000 0.904 52 L HN 0.127 nan 8.230 nan 0.000 0.435 53 Q N 0.618 120.299 119.800 -0.200 0.000 2.096 53 Q HA -0.244 4.106 4.340 0.016 0.000 0.204 53 Q C 2.230 178.243 176.000 0.022 0.000 0.982 53 Q CA 1.693 57.563 55.803 0.111 0.000 0.850 53 Q CB -0.133 28.748 28.738 0.238 0.000 0.901 53 Q HN 0.070 nan 8.270 nan 0.000 0.422 54 K N 0.604 120.960 120.400 -0.074 0.000 2.009 54 K HA -0.197 4.133 4.320 0.016 0.000 0.210 54 K C 2.147 178.665 176.600 -0.138 0.000 1.049 54 K CA 1.852 58.093 56.287 -0.077 0.000 0.929 54 K CB -0.435 32.010 32.500 -0.090 0.000 0.714 54 K HN 0.329 nan 8.250 nan 0.000 0.440 55 R N -0.521 119.802 120.500 -0.296 0.000 2.094 55 R HA -0.167 4.183 4.340 0.016 0.000 0.239 55 R C 2.146 178.285 176.300 -0.268 0.000 1.137 55 R CA 1.905 57.772 56.100 -0.389 0.000 0.943 55 R CB -0.382 29.503 30.300 -0.693 0.000 0.850 55 R HN 0.296 nan 8.270 nan 0.000 0.433 56 W N 1.272 122.476 121.300 -0.161 0.000 2.465 56 W HA -0.072 4.598 4.660 0.016 0.000 0.268 56 W C 1.583 178.110 176.519 0.015 0.000 1.242 56 W CA 0.313 57.619 57.345 -0.065 0.000 1.248 56 W CB -0.611 28.765 29.460 -0.139 0.000 1.118 56 W HN 0.242 nan 8.180 nan 0.000 0.587 57 D N -0.162 120.352 120.400 0.191 0.000 2.149 57 D HA -0.072 4.578 4.640 0.016 0.000 0.201 57 D C 2.285 178.614 176.300 0.049 0.000 0.972 57 D CA 1.697 55.779 54.000 0.136 0.000 0.835 57 D CB -0.465 40.395 40.800 0.099 0.000 0.966 57 D HN 0.013 nan 8.370 nan 0.000 0.476 58 A N 0.771 123.582 122.820 -0.015 0.000 1.897 58 A HA -0.118 4.212 4.320 0.016 0.000 0.215 58 A C 2.059 179.565 177.584 -0.130 0.000 1.181 58 A CA 1.085 53.081 52.037 -0.067 0.000 0.620 58 A CB -0.109 18.836 19.000 -0.092 0.000 0.821 58 A HN 0.084 nan 8.150 nan 0.000 0.443 59 K N -1.867 118.406 120.400 -0.212 0.000 2.098 59 K HA 0.015 4.345 4.320 0.016 0.000 0.203 59 K C -0.518 175.685 176.600 -0.661 0.000 1.051 59 K CA 0.846 56.824 56.287 -0.514 0.000 0.957 59 K CB 0.010 32.052 32.500 -0.763 0.000 0.738 59 K HN 0.548 nan 8.250 nan 0.000 0.447 60 Y N 1.461 121.801 120.300 0.067 0.000 2.658 60 Y HA 0.229 4.789 4.550 0.017 0.000 0.362 60 Y C -2.459 173.478 175.900 0.062 0.000 1.017 60 Y CA -3.386 54.743 58.100 0.048 0.000 1.134 60 Y CB 0.333 38.813 38.460 0.033 0.000 1.144 60 Y HN 0.003 nan 8.280 nan 0.000 0.655 61 P HA -0.057 nan 4.420 nan 0.000 0.255 61 P C 1.007 178.368 177.300 0.102 0.000 1.161 61 P CA 1.686 64.842 63.100 0.093 0.000 0.768 61 P CB 0.632 32.360 31.700 0.047 0.000 0.746 62 G N 4.169 113.035 108.800 0.109 0.000 2.203 62 G HA2 -0.282 3.688 3.960 0.016 0.000 0.263 62 G HA3 -0.282 3.688 3.960 0.016 0.000 0.263 62 G C 0.999 175.948 174.900 0.082 0.000 1.012 62 G CA -0.085 45.066 45.100 0.085 0.000 0.749 62 G HN 0.527 nan 8.290 nan 0.000 0.512 63 R N -1.421 119.155 120.500 0.127 0.000 2.254 63 R HA 0.311 4.661 4.340 0.016 0.000 0.193 63 R C 0.609 176.965 176.300 0.093 0.000 0.929 63 R CA 0.034 56.186 56.100 0.086 0.000 1.038 63 R CB 0.105 30.455 30.300 0.084 0.000 1.009 63 R HN 0.526 nan 8.270 nan 0.000 0.512 64 F N 1.256 121.206 119.950 -0.001 0.000 2.469 64 F HA 0.424 4.961 4.527 0.017 0.000 0.332 64 F C -0.647 175.170 175.800 0.029 0.000 1.103 64 F CA -1.137 56.845 58.000 -0.031 0.000 0.979 64 F CB 1.734 40.730 39.000 -0.008 0.000 1.137 64 F HN -0.198 nan 8.300 nan 0.000 0.463 65 E N 3.442 123.090 120.200 -0.920 0.000 2.246 65 E HA 0.294 4.654 4.350 0.016 0.000 0.266 65 E C -1.277 174.841 176.600 -0.804 0.000 0.880 65 E CA -0.694 55.352 56.400 -0.589 0.000 0.762 65 E CB 1.698 31.210 29.700 -0.313 0.000 1.180 65 E HN 0.645 nan 8.360 nan 0.000 0.416 66 T N 2.169 116.519 114.554 -0.339 0.000 2.851 66 T HA 0.497 4.857 4.350 0.016 0.000 0.298 66 T C -0.535 174.109 174.700 -0.093 0.000 0.977 66 T CA -0.103 61.931 62.100 -0.110 0.000 1.126 66 T CB 0.994 69.932 68.868 0.116 0.000 0.916 66 T HN 0.475 nan 8.240 nan 0.000 0.529 67 A N 3.122 125.909 122.820 -0.054 0.000 2.393 67 A HA 0.703 5.033 4.320 0.016 0.000 0.306 67 A C -0.651 176.943 177.584 0.015 0.000 1.050 67 A CA -0.680 51.340 52.037 -0.029 0.000 0.724 67 A CB 1.333 20.307 19.000 -0.043 0.000 1.248 67 A HN 0.647 nan 8.150 nan 0.000 0.424 68 V N 2.110 122.030 119.914 0.010 0.000 2.407 68 V HA 0.516 4.646 4.120 0.016 0.000 0.278 68 V C -0.449 175.643 176.094 -0.004 0.000 1.037 68 V CA -0.281 62.028 62.300 0.014 0.000 0.900 68 V CB 1.332 33.161 31.823 0.009 0.000 0.983 68 V HN 0.645 nan 8.190 nan 0.000 0.459 69 V N 5.169 125.081 119.914 -0.004 0.000 2.516 69 V HA 0.233 4.363 4.120 0.016 0.000 0.271 69 V C 0.832 176.904 176.094 -0.038 0.000 0.992 69 V CA -0.449 61.820 62.300 -0.052 0.000 0.857 69 V CB 1.186 32.965 31.823 -0.073 0.000 1.047 69 V HN 1.043 nan 8.190 nan 0.000 0.455 70 E N 0.991 121.169 120.200 -0.037 0.000 2.435 70 E HA 0.061 4.421 4.350 0.016 0.000 0.195 70 E C 0.299 176.882 176.600 -0.029 0.000 1.029 70 E CA 0.285 56.672 56.400 -0.020 0.000 0.865 70 E CB 0.863 30.556 29.700 -0.012 0.000 0.833 70 E HN 0.615 nan 8.360 nan 0.000 0.510 74 K N 2.731 123.090 120.400 -0.068 0.000 2.489 74 K HA 0.048 4.378 4.320 0.016 0.000 0.278 74 K C -0.167 176.390 176.600 -0.071 0.000 1.000 74 K CA -0.120 56.127 56.287 -0.066 0.000 1.012 74 K CB 0.639 33.091 32.500 -0.080 0.000 0.903 74 K HN -0.035 nan 8.250 nan 0.000 0.485 75 Q N 2.315 122.090 119.800 -0.041 0.000 2.289 75 Q HA 0.127 4.476 4.340 0.016 0.000 0.273 75 Q C 0.928 176.907 176.000 -0.034 0.000 1.029 75 Q CA 0.784 56.571 55.803 -0.027 0.000 0.896 75 Q CB 0.754 29.486 28.738 -0.010 0.000 1.182 75 Q HN 0.963 nan 8.270 nan 0.000 0.385 76 G N 1.807 110.592 108.800 -0.025 0.000 2.159 76 G HA2 -0.355 3.615 3.960 0.016 0.000 0.256 76 G HA3 -0.355 3.615 3.960 0.016 0.000 0.256 76 G C 0.908 175.770 174.900 -0.064 0.000 0.977 76 G CA 0.568 45.656 45.100 -0.020 0.000 0.652 76 G HN 0.805 nan 8.290 nan 0.000 0.531 77 A N -0.717 122.011 122.820 -0.153 0.000 2.032 77 A HA 0.117 4.447 4.320 0.016 0.000 0.221 77 A C 1.752 179.108 177.584 -0.380 0.000 1.165 77 A CA 2.106 53.955 52.037 -0.314 0.000 0.645 77 A CB -0.373 18.329 19.000 -0.497 0.000 0.807 77 A HN 0.911 nan 8.150 nan 0.000 0.453 78 Y N -0.891 119.398 120.300 -0.019 0.000 2.467 78 Y HA 0.077 4.625 4.550 -0.004 0.000 0.250 78 Y C 1.462 177.348 175.900 -0.023 0.000 1.155 78 Y CA -0.225 57.860 58.100 -0.025 0.000 1.249 78 Y CB 0.191 38.630 38.460 -0.035 0.000 1.146 78 Y HN 0.239 nan 8.280 nan 0.000 0.524 79 D N 0.900 121.352 120.400 0.087 0.000 2.149 79 D HA -0.209 4.440 4.640 0.016 0.000 0.194 79 D C 1.829 178.154 176.300 0.042 0.000 1.001 79 D CA 1.696 55.730 54.000 0.055 0.000 0.849 79 D CB 0.137 40.952 40.800 0.026 0.000 0.939 79 D HN 0.257 nan 8.370 nan 0.000 0.449 80 E N -0.490 119.728 120.200 0.030 0.000 2.102 80 E HA -0.041 4.319 4.350 0.016 0.000 0.190 80 E C 2.197 178.809 176.600 0.020 0.000 0.971 80 E CA 0.433 56.843 56.400 0.017 0.000 0.821 80 E CB -0.015 29.687 29.700 0.003 0.000 0.777 80 E HN 0.258 nan 8.360 nan 0.000 0.460 81 V N -0.421 119.519 119.914 0.042 0.000 2.626 81 V HA -0.068 4.061 4.120 0.016 0.000 0.252 81 V C 2.135 178.238 176.094 0.014 0.000 1.067 81 V CA 1.451 63.773 62.300 0.035 0.000 1.081 81 V CB -0.498 31.375 31.823 0.084 0.000 0.686 81 V HN 0.227 nan 8.190 nan 0.000 0.468 82 I N 0.183 120.772 120.570 0.032 0.000 3.111 82 I HA 0.067 4.247 4.170 0.016 0.000 0.272 82 I C 1.559 177.663 176.117 -0.022 0.000 1.268 82 I CA 0.171 61.459 61.300 -0.019 0.000 1.467 82 I CB -0.124 37.865 38.000 -0.019 0.000 1.087 82 I HN 0.271 nan 8.210 nan 0.000 0.467 83 K N 1.373 121.769 120.400 -0.006 0.000 2.466 83 K HA -0.020 4.310 4.320 0.016 0.000 0.278 83 K C 0.998 177.586 176.600 -0.019 0.000 1.048 83 K CA 1.048 57.330 56.287 -0.007 0.000 1.088 83 K CB -0.090 32.408 32.500 -0.003 0.000 0.884 83 K HN 0.452 nan 8.250 nan 0.000 0.478 84 G N 2.117 110.908 108.800 -0.015 0.000 2.179 84 G HA2 -0.311 3.659 3.960 0.016 0.000 0.260 84 G HA3 -0.311 3.659 3.960 0.016 0.000 0.260 84 G C 0.096 174.979 174.900 -0.029 0.000 0.977 84 G CA 0.169 45.258 45.100 -0.018 0.000 0.641 84 G HN 0.927 nan 8.290 nan 0.000 0.533 85 A N -0.001 122.793 122.820 -0.043 0.000 2.409 85 A HA 0.824 5.154 4.320 0.016 0.000 0.262 85 A C 1.348 178.896 177.584 -0.060 0.000 1.113 85 A CA 0.966 52.963 52.037 -0.068 0.000 0.790 85 A CB 0.951 19.889 19.000 -0.104 0.000 1.046 85 A HN 1.684 nan 8.150 nan 0.000 0.496 86 A N 2.405 125.189 122.820 -0.059 0.000 2.115 86 A HA 0.536 4.866 4.320 0.016 0.000 0.211 86 A C 1.075 178.611 177.584 -0.081 0.000 1.169 86 A CA 0.978 52.989 52.037 -0.043 0.000 0.787 86 A CB -0.045 18.945 19.000 -0.017 0.000 0.858 86 A HN 1.562 nan 8.150 nan 0.000 0.474 87 G N -1.440 107.278 108.800 -0.137 0.000 2.659 87 G HA2 0.530 4.499 3.960 0.016 0.000 0.296 87 G HA3 0.530 4.499 3.960 0.016 0.000 0.296 87 G C -1.675 173.057 174.900 -0.280 0.000 1.369 87 G CA -0.367 44.615 45.100 -0.198 0.000 0.937 87 G HN 0.331 nan 8.290 nan 0.000 0.485 88 V N 0.131 119.801 119.914 -0.407 0.000 2.623 88 V HA 0.737 4.867 4.120 0.016 0.000 0.304 88 V C -0.105 175.541 176.094 -0.747 0.000 1.054 88 V CA -0.759 61.177 62.300 -0.606 0.000 0.882 88 V CB 1.672 32.991 31.823 -0.840 0.000 1.002 88 V HN 1.299 nan 8.190 nan 0.000 0.424 89 A N 2.653 125.158 122.820 -0.525 0.000 2.293 89 A HA 0.653 4.983 4.320 0.016 0.000 0.312 89 A C -0.781 176.607 177.584 -0.327 0.000 1.309 89 A CA -0.415 51.397 52.037 -0.376 0.000 0.839 89 A CB 0.120 19.000 19.000 -0.200 0.000 1.155 89 A HN 0.995 nan 8.150 nan 0.000 0.501 90 H N 3.014 121.813 119.070 -0.451 0.000 2.846 90 H HA 0.533 5.106 4.556 0.028 0.000 0.278 90 H C 0.159 175.441 175.328 -0.077 0.000 1.117 90 H CA -0.475 55.426 56.048 -0.246 0.000 1.406 90 H CB 0.246 29.948 29.762 -0.100 0.000 1.445 90 H HN 0.526 nan 8.280 nan 0.000 0.469 91 I N 3.320 123.658 120.570 -0.387 0.000 4.338 91 I HA 0.290 4.470 4.170 0.016 0.000 0.329 91 I C 0.755 176.698 176.117 -0.290 0.000 1.378 91 I CA -0.313 60.819 61.300 -0.281 0.000 1.170 91 I CB 0.285 38.187 38.000 -0.163 0.000 1.206 91 I HN 0.539 nan 8.210 nan 0.000 0.432 92 A N 1.448 124.036 122.820 -0.386 0.000 2.511 92 A HA 0.491 4.821 4.320 0.016 0.000 0.242 92 A C 0.309 177.803 177.584 -0.149 0.000 1.069 92 A CA 0.563 52.501 52.037 -0.165 0.000 0.763 92 A CB 0.154 19.160 19.000 0.010 0.000 1.001 92 A HN 0.268 nan 8.150 nan 0.000 0.498 93 S N 0.496 116.169 115.700 -0.044 0.000 2.648 93 S HA 0.521 5.001 4.470 0.016 0.000 0.305 93 S C 0.278 174.884 174.600 0.011 0.000 1.094 93 S CA -0.586 57.606 58.200 -0.012 0.000 0.983 93 S CB 1.630 64.832 63.200 0.003 0.000 1.101 93 S HN 0.991 nan 8.310 nan 0.000 0.514 94 V N 1.851 121.772 119.914 0.011 0.000 3.432 94 V HA 0.142 4.272 4.120 0.016 0.000 0.304 94 V C 0.469 176.559 176.094 -0.007 0.000 1.107 94 V CA 0.371 62.675 62.300 0.006 0.000 1.153 94 V CB 1.151 32.971 31.823 -0.005 0.000 1.072 94 V HN 0.792 nan 8.190 nan 0.000 0.485 95 V N 1.915 121.830 119.914 0.001 0.000 2.908 95 V HA 0.722 4.852 4.120 0.016 0.000 0.369 95 V C -0.051 176.050 176.094 0.012 0.000 1.259 95 V CA 0.660 62.964 62.300 0.007 0.000 1.406 95 V CB -0.517 31.318 31.823 0.020 0.000 1.475 95 V HN 0.989 nan 8.190 nan 0.000 0.587 96 S N 0.265 115.954 115.700 -0.019 0.000 2.686 96 S HA 0.611 5.090 4.470 0.016 0.000 0.273 96 S C -1.611 172.967 174.600 -0.037 0.000 1.060 96 S CA -0.317 57.895 58.200 0.020 0.000 0.845 96 S CB 1.301 64.535 63.200 0.058 0.000 1.086 96 S HN 0.264 nan 8.310 nan 0.000 0.461 97 F N 2.469 122.467 119.950 0.080 0.000 2.879 97 F HA 0.435 4.974 4.527 0.020 0.000 0.354 97 F C 0.780 176.629 175.800 0.081 0.000 1.291 97 F CA -0.245 57.807 58.000 0.087 0.000 1.238 97 F CB 1.043 40.091 39.000 0.079 0.000 1.005 97 F HN 0.422 nan 8.300 nan 0.000 0.508 98 S N 0.738 116.567 115.700 0.215 0.000 2.642 98 S HA 0.095 4.574 4.470 0.016 0.000 0.309 98 S C 1.507 176.198 174.600 0.152 0.000 1.125 98 S CA -0.226 58.070 58.200 0.159 0.000 1.055 98 S CB -0.259 63.008 63.200 0.112 0.000 1.157 98 S HN 0.535 nan 8.310 nan 0.000 0.513 99 N N 4.253 123.057 118.700 0.173 0.000 2.225 99 N HA -0.246 4.504 4.740 0.016 0.000 0.198 99 N C 0.095 175.699 175.510 0.158 0.000 0.959 99 N CA 1.631 54.783 53.050 0.171 0.000 0.915 99 N CB -0.413 38.167 38.487 0.156 0.000 1.072 99 N HN 0.469 nan 8.380 nan 0.000 0.620 100 K N 1.145 121.627 120.400 0.137 0.000 2.362 100 K HA -0.205 4.125 4.320 0.016 0.000 0.261 100 K C 0.724 177.426 176.600 0.171 0.000 1.195 100 K CA 0.354 56.728 56.287 0.145 0.000 1.233 100 K CB -0.841 31.727 32.500 0.113 0.000 0.795 100 K HN 0.373 nan 8.250 nan 0.000 0.498 101 Y N 3.063 123.413 120.300 0.083 0.000 2.069 101 Y HA -0.379 4.180 4.550 0.016 0.000 0.278 101 Y C 1.911 177.851 175.900 0.067 0.000 1.175 101 Y CA 2.547 60.696 58.100 0.083 0.000 1.134 101 Y CB -0.053 38.452 38.460 0.074 0.000 0.965 101 Y HN 0.713 nan 8.280 nan 0.000 0.498 102 D N -0.126 120.492 120.400 0.362 0.000 2.178 102 D HA -0.172 4.478 4.640 0.016 0.000 0.201 102 D C 1.737 178.102 176.300 0.109 0.000 0.980 102 D CA 1.653 55.796 54.000 0.239 0.000 0.842 102 D CB -0.146 40.761 40.800 0.178 0.000 0.948 102 D HN 0.665 nan 8.370 nan 0.000 0.472 103 E N -0.763 119.492 120.200 0.091 0.000 2.285 103 E HA -0.034 4.325 4.350 0.016 0.000 0.194 103 E C 2.003 178.620 176.600 0.028 0.000 0.997 103 E CA 0.283 56.718 56.400 0.059 0.000 0.845 103 E CB 0.655 30.396 29.700 0.067 0.000 0.782 103 E HN 0.200 nan 8.360 nan 0.000 0.491 104 V N 0.086 119.999 119.914 -0.001 0.000 2.788 104 V HA -0.091 4.039 4.120 0.016 0.000 0.241 104 V C 2.103 178.140 176.094 -0.096 0.000 1.083 104 V CA 0.562 62.840 62.300 -0.037 0.000 1.103 104 V CB 0.366 32.173 31.823 -0.026 0.000 0.800 104 V HN 0.058 nan 8.190 nan 0.000 0.476 105 V N 0.087 119.882 119.914 -0.199 0.000 2.379 105 V HA -0.211 3.919 4.120 0.016 0.000 0.245 105 V C 2.604 178.652 176.094 -0.076 0.000 1.044 105 V CA 2.556 64.718 62.300 -0.230 0.000 1.036 105 V CB -0.813 30.700 31.823 -0.517 0.000 0.664 105 V HN 0.562 nan 8.190 nan 0.000 0.453 106 T N 0.485 115.028 114.554 -0.019 0.000 2.708 106 T HA -0.109 4.251 4.350 0.016 0.000 0.266 106 T C -0.024 174.683 174.700 0.011 0.000 1.037 106 T CA 2.050 64.161 62.100 0.019 0.000 1.146 106 T CB -1.087 67.806 68.868 0.042 0.000 0.865 106 T HN 0.431 nan 8.240 nan 0.000 0.435 107 P HA 0.062 nan 4.420 nan 0.000 0.217 107 P C 1.465 178.776 177.300 0.019 0.000 1.150 107 P CA 1.049 64.158 63.100 0.015 0.000 0.832 107 P CB -0.174 31.535 31.700 0.015 0.000 0.787 108 A N -0.371 122.450 122.820 0.001 0.000 1.865 108 A HA -0.200 4.130 4.320 0.016 0.000 0.217 108 A C 2.195 179.790 177.584 0.020 0.000 1.191 108 A CA 1.637 53.676 52.037 0.004 0.000 0.623 108 A CB -1.641 17.335 19.000 -0.039 0.000 0.826 108 A HN 0.103 nan 8.150 nan 0.000 0.444 109 I N -0.438 120.135 120.570 0.005 0.000 2.252 109 I HA -0.175 4.004 4.170 0.016 0.000 0.245 109 I C 2.738 178.855 176.117 -0.000 0.000 1.102 109 I CA 1.062 62.364 61.300 0.004 0.000 1.385 109 I CB -0.775 37.230 38.000 0.008 0.000 1.064 109 I HN 0.403 nan 8.210 nan 0.000 0.414 110 G N 0.720 109.526 108.800 0.009 0.000 2.446 110 G HA2 -0.218 3.751 3.960 0.016 0.000 0.217 110 G HA3 -0.218 3.751 3.960 0.016 0.000 0.217 110 G C 1.724 176.632 174.900 0.012 0.000 1.168 110 G CA 0.918 46.022 45.100 0.007 0.000 0.771 110 G HN 0.499 nan 8.290 nan 0.000 0.551 111 G N -0.102 108.730 108.800 0.053 0.000 2.422 111 G HA2 -0.111 3.859 3.960 0.016 0.000 0.218 111 G HA3 -0.111 3.859 3.960 0.016 0.000 0.218 111 G C 1.839 176.777 174.900 0.062 0.000 1.146 111 G CA 1.722 46.892 45.100 0.115 0.000 0.769 111 G HN 0.395 nan 8.290 nan 0.000 0.547 112 T N 1.258 115.841 114.554 0.047 0.000 2.737 112 T HA 0.004 4.363 4.350 0.016 0.000 0.265 112 T C 2.402 176.950 174.700 -0.254 0.000 1.038 112 T CA 0.763 62.820 62.100 -0.072 0.000 1.144 112 T CB -0.190 68.682 68.868 0.007 0.000 0.866 112 T HN 0.132 nan 8.240 nan 0.000 0.434 113 L N 1.014 122.114 121.223 -0.204 0.000 2.141 113 L HA -0.053 4.297 4.340 0.016 0.000 0.209 113 L C 2.576 179.271 176.870 -0.291 0.000 1.094 113 L CA 0.823 55.475 54.840 -0.312 0.000 0.763 113 L CB -0.529 41.414 42.059 -0.193 0.000 0.908 113 L HN 0.233 nan 8.230 nan 0.000 0.437 114 N N 0.454 119.066 118.700 -0.146 0.000 2.084 114 N HA -0.171 4.579 4.740 0.016 0.000 0.190 114 N C 1.795 177.286 175.510 -0.033 0.000 1.030 114 N CA 1.658 54.682 53.050 -0.042 0.000 0.849 114 N CB -0.047 38.472 38.487 0.054 0.000 1.012 114 N HN 0.282 nan 8.380 nan 0.000 0.423 115 A N 0.142 122.861 122.820 -0.168 0.000 1.929 115 A HA 0.010 4.340 4.320 0.016 0.000 0.216 115 A C 2.304 179.738 177.584 -0.250 0.000 1.176 115 A CA 0.764 52.589 52.037 -0.353 0.000 0.628 115 A CB -0.632 17.911 19.000 -0.762 0.000 0.816 115 A HN 0.334 nan 8.150 nan 0.000 0.444 116 L N -0.998 119.961 121.223 -0.439 0.000 2.093 116 L HA -0.162 4.188 4.340 0.016 0.000 0.208 116 L C 2.866 179.451 176.870 -0.475 0.000 1.085 116 L CA 1.199 55.635 54.840 -0.674 0.000 0.755 116 L CB -0.396 41.061 42.059 -1.003 0.000 0.904 116 L HN 0.360 nan 8.230 nan 0.000 0.435 117 R N -0.272 119.967 120.500 -0.435 0.000 2.092 117 R HA -0.093 4.257 4.340 0.016 0.000 0.231 117 R C 2.421 178.727 176.300 0.010 0.000 1.119 117 R CA 1.182 57.194 56.100 -0.146 0.000 0.970 117 R CB -0.444 29.806 30.300 -0.083 0.000 0.864 117 R HN 0.328 nan 8.270 nan 0.000 0.440 118 A N 1.517 124.329 122.820 -0.013 0.000 1.883 118 A HA -0.152 4.177 4.320 0.016 0.000 0.217 118 A C 2.394 179.993 177.584 0.025 0.000 1.186 118 A CA 1.839 53.898 52.037 0.035 0.000 0.624 118 A CB -0.624 18.415 19.000 0.064 0.000 0.822 118 A HN 0.394 nan 8.150 nan 0.000 0.444 119 A N -0.291 122.515 122.820 -0.024 0.000 1.898 119 A HA 0.198 4.527 4.320 0.016 0.000 0.216 119 A C 2.488 180.171 177.584 0.164 0.000 1.181 119 A CA 1.973 53.979 52.037 -0.052 0.000 0.620 119 A CB -0.983 17.833 19.000 -0.307 0.000 0.819 119 A HN 1.095 nan 8.150 nan 0.000 0.442 120 A N -0.304 122.725 122.820 0.348 0.000 1.972 120 A HA 0.191 4.521 4.320 0.016 0.000 0.219 120 A C 2.318 180.054 177.584 0.253 0.000 1.169 120 A CA 1.878 54.181 52.037 0.444 0.000 0.635 120 A CB -0.715 18.574 19.000 0.482 0.000 0.810 120 A HN 1.054 nan 8.150 nan 0.000 0.446 121 A N -1.229 121.698 122.820 0.178 0.000 2.169 121 A HA 0.238 4.568 4.320 0.016 0.000 0.212 121 A C 0.969 178.617 177.584 0.107 0.000 1.153 121 A CA 1.083 53.196 52.037 0.126 0.000 0.756 121 A CB -0.291 18.767 19.000 0.097 0.000 0.813 121 A HN 0.281 nan 8.150 nan 0.000 0.471 122 T N 1.533 116.151 114.554 0.108 0.000 2.853 122 T HA 0.365 4.725 4.350 0.016 0.000 0.317 122 T C -2.100 172.659 174.700 0.099 0.000 1.059 122 T CA -1.033 61.113 62.100 0.078 0.000 0.954 122 T CB 1.420 70.311 68.868 0.039 0.000 0.994 122 T HN 0.046 nan 8.240 nan 0.000 0.479 123 P HA -0.178 nan 4.420 nan 0.000 0.217 123 P C 1.832 179.178 177.300 0.077 0.000 1.148 123 P CA 0.942 64.098 63.100 0.094 0.000 0.828 123 P CB 0.096 31.831 31.700 0.058 0.000 0.783 124 S N -1.616 114.114 115.700 0.049 0.000 2.419 124 S HA -0.059 4.421 4.470 0.016 0.000 0.233 124 S C 0.957 175.577 174.600 0.033 0.000 1.016 124 S CA 0.440 58.660 58.200 0.032 0.000 0.974 124 S CB -1.415 61.792 63.200 0.013 0.000 0.786 124 S HN -0.091 nan 8.310 nan 0.000 0.492 125 V N 3.151 123.087 119.914 0.037 0.000 2.446 125 V HA 0.177 4.307 4.120 0.016 0.000 0.276 125 V C 0.911 177.068 176.094 0.104 0.000 1.030 125 V CA 0.019 62.327 62.300 0.013 0.000 1.033 125 V CB 0.723 32.511 31.823 -0.058 0.000 0.993 125 V HN 0.367 nan 8.190 nan 0.000 0.477 126 K N 3.776 124.227 120.400 0.084 0.000 2.399 126 K HA 0.322 4.651 4.320 0.016 0.000 0.196 126 K C 0.602 177.311 176.600 0.182 0.000 1.103 126 K CA 0.172 56.549 56.287 0.150 0.000 0.986 126 K CB 0.646 33.200 32.500 0.090 0.000 0.952 126 K HN 0.381 nan 8.250 nan 0.000 0.541 127 R N 0.016 120.569 120.500 0.088 0.000 2.686 127 R HA 0.410 4.760 4.340 0.016 0.000 0.283 127 R C -1.497 174.810 176.300 0.012 0.000 0.978 127 R CA -0.704 55.452 56.100 0.092 0.000 0.897 127 R CB 1.531 31.839 30.300 0.013 0.000 1.192 127 R HN -0.062 nan 8.270 nan 0.000 0.457 128 F N 1.712 121.606 119.950 -0.094 0.000 2.557 128 F HA 0.423 4.956 4.527 0.010 0.000 0.316 128 F C -1.294 174.442 175.800 -0.106 0.000 1.141 128 F CA -0.845 57.023 58.000 -0.220 0.000 0.922 128 F CB 1.608 40.322 39.000 -0.477 0.000 1.194 128 F HN 0.136 nan 8.300 nan 0.000 0.443 129 V N 7.952 127.837 119.914 -0.049 0.000 2.487 129 V HA 0.646 4.776 4.120 0.016 0.000 0.298 129 V C -1.771 174.371 176.094 0.080 0.000 1.028 129 V CA -0.694 61.634 62.300 0.047 0.000 0.860 129 V CB 1.630 33.431 31.823 -0.037 0.000 0.991 129 V HN 0.726 nan 8.190 nan 0.000 0.427 130 L N 6.155 127.477 121.223 0.164 0.000 2.282 130 L HA 0.632 4.982 4.340 0.016 0.000 0.288 130 L C 0.322 177.249 176.870 0.096 0.000 1.033 130 L CA 0.536 55.486 54.840 0.184 0.000 0.807 130 L CB 1.846 43.987 42.059 0.138 0.000 1.209 130 L HN 0.734 nan 8.230 nan 0.000 0.423 131 T N 4.096 118.722 114.554 0.120 0.000 2.739 131 T HA 0.265 4.624 4.350 0.016 0.000 0.298 131 T C 0.438 175.189 174.700 0.085 0.000 0.929 131 T CA 0.083 62.272 62.100 0.148 0.000 1.014 131 T CB 0.590 69.566 68.868 0.180 0.000 0.914 131 T HN 0.763 nan 8.240 nan 0.000 0.509 132 S N 2.709 118.451 115.700 0.070 0.000 3.006 132 S HA 0.811 5.291 4.470 0.016 0.000 0.225 132 S C 0.144 174.787 174.600 0.072 0.000 1.097 132 S CA -0.426 57.815 58.200 0.067 0.000 1.260 132 S CB 0.911 64.158 63.200 0.078 0.000 1.085 132 S HN 0.693 nan 8.310 nan 0.000 0.568 133 S N -1.273 114.469 115.700 0.070 0.000 2.597 133 S HA 0.301 4.781 4.470 0.016 0.000 0.274 133 S C 0.491 175.156 174.600 0.109 0.000 1.132 133 S CA 0.271 58.531 58.200 0.099 0.000 0.835 133 S CB 0.515 63.799 63.200 0.141 0.000 1.092 133 S HN 0.866 nan 8.310 nan 0.000 0.457 134 T N 0.533 115.165 114.554 0.130 0.000 2.977 134 T HA -0.076 4.284 4.350 0.016 0.000 0.271 134 T C 1.952 176.757 174.700 0.174 0.000 1.105 134 T CA 1.692 63.903 62.100 0.185 0.000 1.116 134 T CB -1.129 67.799 68.868 0.100 0.000 0.878 134 T HN 1.290 nan 8.240 nan 0.000 0.509 135 V N 0.911 120.910 119.914 0.143 0.000 3.078 135 V HA -0.017 4.113 4.120 0.016 0.000 0.265 135 V C 2.461 178.621 176.094 0.111 0.000 1.122 135 V CA 1.294 63.663 62.300 0.114 0.000 1.141 135 V CB -1.338 30.560 31.823 0.124 0.000 0.735 135 V HN 0.645 nan 8.190 nan 0.000 0.498 136 S N 0.146 115.914 115.700 0.114 0.000 2.561 136 S HA 0.334 4.814 4.470 0.016 0.000 0.225 136 S C 1.677 176.353 174.600 0.126 0.000 0.977 136 S CA 0.764 59.058 58.200 0.157 0.000 0.926 136 S CB 0.220 63.514 63.200 0.156 0.000 0.769 136 S HN 0.972 nan 8.310 nan 0.000 0.533 137 A N 1.183 124.061 122.820 0.098 0.000 1.984 137 A HA 0.729 5.059 4.320 0.016 0.000 0.203 137 A C 0.606 178.237 177.584 0.078 0.000 1.292 137 A CA 0.499 52.568 52.037 0.052 0.000 0.782 137 A CB 0.038 19.104 19.000 0.110 0.000 0.924 137 A HN 1.023 nan 8.150 nan 0.000 0.475 138 L N -3.352 117.927 121.223 0.093 0.000 3.020 138 L HA 0.582 4.932 4.340 0.016 0.000 0.273 138 L C -2.077 174.814 176.870 0.036 0.000 1.018 138 L CA -1.162 53.726 54.840 0.079 0.000 0.950 138 L CB 0.993 43.064 42.059 0.020 0.000 1.510 138 L HN -0.064 nan 8.230 nan 0.000 0.404 139 I N 1.585 122.136 120.570 -0.031 0.000 2.392 139 I HA 0.494 4.673 4.170 0.016 0.000 0.295 139 I C -2.098 173.983 176.117 -0.061 0.000 0.985 139 I CA -2.270 58.925 61.300 -0.175 0.000 1.221 139 I CB 1.148 38.794 38.000 -0.590 0.000 1.366 139 I HN 0.532 nan 8.210 nan 0.000 0.467 140 P HA 0.059 nan 4.420 nan 0.000 0.265 140 P C -0.984 176.302 177.300 -0.023 0.000 1.187 140 P CA 0.132 63.220 63.100 -0.021 0.000 0.766 140 P CB 0.307 31.983 31.700 -0.039 0.000 0.820 141 K N 4.087 124.480 120.400 -0.012 0.000 2.579 141 K HA 0.338 4.668 4.320 0.016 0.000 0.225 141 K C -2.575 174.013 176.600 -0.020 0.000 0.992 141 K CA -1.856 54.431 56.287 0.001 0.000 1.018 141 K CB 1.033 33.547 32.500 0.023 0.000 1.249 141 K HN 0.277 nan 8.250 nan 0.000 0.489 142 P HA -0.041 nan 4.420 nan 0.000 0.262 142 P C -0.372 176.906 177.300 -0.036 0.000 1.182 142 P CA 0.305 63.373 63.100 -0.055 0.000 0.761 142 P CB 0.370 32.031 31.700 -0.064 0.000 0.795 143 N N -0.547 118.128 118.700 -0.042 0.000 2.778 143 N HA -0.138 4.612 4.740 0.016 0.000 0.249 143 N C -0.567 174.932 175.510 -0.019 0.000 1.069 143 N CA 0.700 53.732 53.050 -0.030 0.000 0.831 143 N CB -1.823 36.650 38.487 -0.025 0.000 1.142 143 N HN 0.180 nan 8.380 nan 0.000 0.573 144 V N 1.275 121.180 119.914 -0.016 0.000 2.432 144 V HA 0.164 4.294 4.120 0.016 0.000 0.275 144 V C 0.922 177.009 176.094 -0.012 0.000 1.043 144 V CA -0.381 61.914 62.300 -0.009 0.000 0.925 144 V CB 1.551 33.373 31.823 -0.001 0.000 0.985 144 V HN 0.066 nan 8.190 nan 0.000 0.466 145 E N 2.739 122.933 120.200 -0.010 0.000 2.314 145 E HA 0.536 4.896 4.350 0.016 0.000 0.262 145 E C 1.071 177.665 176.600 -0.010 0.000 1.093 145 E CA 0.215 56.609 56.400 -0.011 0.000 0.908 145 E CB 1.017 30.711 29.700 -0.010 0.000 1.091 145 E HN 0.971 nan 8.360 nan 0.000 0.425 146 G N 1.270 110.064 108.800 -0.010 0.000 2.136 146 G HA2 -0.263 3.707 3.960 0.016 0.000 0.242 146 G HA3 -0.263 3.707 3.960 0.016 0.000 0.242 146 G C -0.004 174.894 174.900 -0.003 0.000 0.989 146 G CA -0.161 44.935 45.100 -0.006 0.000 0.682 146 G HN 0.390 nan 8.290 nan 0.000 0.522 147 I N 0.489 121.048 120.570 -0.018 0.000 2.312 147 I HA 0.472 4.652 4.170 0.016 0.000 0.290 147 I C -0.305 175.782 176.117 -0.050 0.000 1.008 147 I CA -1.100 60.169 61.300 -0.053 0.000 1.226 147 I CB 1.126 39.067 38.000 -0.099 0.000 1.371 147 I HN 0.123 nan 8.210 nan 0.000 0.468 148 Y N 7.965 128.142 120.300 -0.205 0.000 2.329 148 Y HA 0.485 5.045 4.550 0.017 0.000 0.328 148 Y C -1.513 174.211 175.900 -0.293 0.000 0.992 148 Y CA -1.193 56.760 58.100 -0.245 0.000 1.151 148 Y CB 1.060 39.437 38.460 -0.139 0.000 1.150 148 Y HN 0.269 nan 8.280 nan 0.000 0.450 149 L N 7.017 127.679 121.223 -0.936 0.000 2.275 149 L HA 0.370 4.720 4.340 0.016 0.000 0.288 149 L C -0.304 176.067 176.870 -0.831 0.000 1.046 149 L CA -0.429 53.899 54.840 -0.853 0.000 0.805 149 L CB 0.702 42.118 42.059 -1.072 0.000 1.193 149 L HN 0.794 nan 8.230 nan 0.000 0.426 150 D N 0.709 120.825 120.400 -0.473 0.000 2.689 150 D HA 0.225 4.875 4.640 0.016 0.000 0.255 150 D C 0.400 176.689 176.300 -0.019 0.000 1.113 150 D CA -0.638 53.233 54.000 -0.215 0.000 1.115 150 D CB 0.681 41.345 40.800 -0.227 0.000 1.334 150 D HN 0.390 nan 8.370 nan 0.000 0.621 151 E N -1.005 119.153 120.200 -0.069 0.000 2.515 151 E HA -0.058 4.301 4.350 0.016 0.000 0.201 151 E C 0.684 177.131 176.600 -0.255 0.000 1.071 151 E CA 0.629 56.904 56.400 -0.208 0.000 0.880 151 E CB -0.021 29.564 29.700 -0.191 0.000 0.828 151 E HN 0.296 nan 8.360 nan 0.000 0.540 152 K N 0.212 120.511 120.400 -0.168 0.000 2.373 152 K HA 0.166 4.495 4.320 0.016 0.000 0.202 152 K C -0.129 176.394 176.600 -0.127 0.000 1.025 152 K CA -0.119 56.124 56.287 -0.073 0.000 1.115 152 K CB 1.028 33.537 32.500 0.015 0.000 0.858 152 K HN -0.139 nan 8.250 nan 0.000 0.525 153 S N 1.031 116.552 115.700 -0.297 0.000 2.465 153 S HA 0.252 4.732 4.470 0.016 0.000 0.279 153 S C -1.004 173.324 174.600 -0.453 0.000 1.201 153 S CA -0.454 57.603 58.200 -0.238 0.000 1.053 153 S CB 0.237 63.323 63.200 -0.191 0.000 0.953 153 S HN 0.164 nan 8.310 nan 0.000 0.488 154 W N 1.957 123.285 121.300 0.048 0.000 2.819 154 W HA 0.382 5.052 4.660 0.016 0.000 0.337 154 W C 0.444 177.015 176.519 0.086 0.000 1.077 154 W CA -0.821 56.566 57.345 0.071 0.000 1.226 154 W CB 0.812 30.306 29.460 0.057 0.000 1.419 154 W HN 0.419 nan 8.180 nan 0.000 0.502 155 N N 3.231 122.145 118.700 0.356 0.000 3.193 155 N HA 0.053 4.803 4.740 0.016 0.000 0.312 155 N C 0.839 176.524 175.510 0.293 0.000 1.261 155 N CA 0.260 53.484 53.050 0.290 0.000 1.208 155 N CB -0.023 38.628 38.487 0.273 0.000 1.471 155 N HN 0.539 nan 8.380 nan 0.000 0.548 156 L N 0.147 121.522 121.223 0.254 0.000 2.131 156 L HA -0.175 4.175 4.340 0.016 0.000 0.210 156 L C 2.183 179.143 176.870 0.151 0.000 1.092 156 L CA 1.141 56.092 54.840 0.184 0.000 0.759 156 L CB -0.245 41.898 42.059 0.140 0.000 0.903 156 L HN 0.498 nan 8.230 nan 0.000 0.435 157 E N 0.480 120.773 120.200 0.155 0.000 2.268 157 E HA -0.194 4.165 4.350 0.016 0.000 0.195 157 E C 2.094 178.732 176.600 0.063 0.000 0.995 157 E CA 1.276 57.722 56.400 0.076 0.000 0.836 157 E CB -0.196 29.540 29.700 0.059 0.000 0.763 157 E HN 0.492 nan 8.360 nan 0.000 0.491 158 S N 1.051 116.930 115.700 0.298 0.000 2.402 158 S HA -0.131 4.349 4.470 0.016 0.000 0.229 158 S C 2.033 176.814 174.600 0.303 0.000 1.021 158 S CA 0.839 59.318 58.200 0.464 0.000 0.974 158 S CB -0.601 62.951 63.200 0.587 0.000 0.800 158 S HN 0.343 nan 8.310 nan 0.000 0.484 159 I N 2.351 123.064 120.570 0.238 0.000 2.127 159 I HA -0.201 3.979 4.170 0.016 0.000 0.241 159 I C 2.682 178.875 176.117 0.125 0.000 1.075 159 I CA 2.138 63.588 61.300 0.250 0.000 1.334 159 I CB -0.611 37.492 38.000 0.172 0.000 1.040 159 I HN 0.381 nan 8.210 nan 0.000 0.405 160 D N 0.894 121.306 120.400 0.020 0.000 2.084 160 D HA -0.221 4.429 4.640 0.016 0.000 0.196 160 D C 2.113 178.358 176.300 -0.093 0.000 0.985 160 D CA 1.406 55.371 54.000 -0.058 0.000 0.826 160 D CB 0.053 40.809 40.800 -0.073 0.000 0.978 160 D HN -0.114 nan 8.370 nan 0.000 0.456 161 K N 0.140 120.429 120.400 -0.185 0.000 2.127 161 K HA -0.083 4.247 4.320 0.016 0.000 0.208 161 K C 1.912 178.427 176.600 -0.142 0.000 1.047 161 K CA 1.436 57.498 56.287 -0.374 0.000 0.927 161 K CB -0.679 31.210 32.500 -1.018 0.000 0.716 161 K HN 0.245 nan 8.250 nan 0.000 0.450 162 A N 1.043 123.920 122.820 0.096 0.000 1.930 162 A HA -0.176 4.154 4.320 0.016 0.000 0.217 162 A C 1.692 179.424 177.584 0.248 0.000 1.175 162 A CA 1.919 54.138 52.037 0.302 0.000 0.627 162 A CB -0.400 18.913 19.000 0.521 0.000 0.815 162 A HN 0.475 nan 8.150 nan 0.000 0.443 163 K N -0.685 119.764 120.400 0.083 0.000 2.374 163 K HA 0.072 4.402 4.320 0.016 0.000 0.196 163 K C 1.078 177.652 176.600 -0.044 0.000 1.023 163 K CA 1.093 57.352 56.287 -0.047 0.000 1.103 163 K CB 0.017 32.317 32.500 -0.334 0.000 0.848 163 K HN 0.427 nan 8.250 nan 0.000 0.528 164 T N -1.780 112.751 114.554 -0.038 0.000 2.987 164 T HA 0.251 4.611 4.350 0.016 0.000 0.248 164 T C 0.754 175.435 174.700 -0.032 0.000 0.997 164 T CA -0.499 61.573 62.100 -0.046 0.000 1.013 164 T CB -0.180 68.645 68.868 -0.072 0.000 1.077 164 T HN 0.015 nan 8.240 nan 0.000 0.483 165 L N 4.011 125.211 121.223 -0.038 0.000 2.514 165 L HA 0.274 4.624 4.340 0.016 0.000 0.280 165 L C -1.850 175.036 176.870 0.026 0.000 1.223 165 L CA -1.701 53.127 54.840 -0.021 0.000 0.864 165 L CB 0.222 42.265 42.059 -0.027 0.000 1.118 165 L HN 0.210 nan 8.230 nan 0.000 0.494 166 P HA 0.068 nan 4.420 nan 0.000 0.274 166 P C -0.328 177.008 177.300 0.060 0.000 1.231 166 P CA -0.405 62.718 63.100 0.038 0.000 0.790 166 P CB 0.707 32.424 31.700 0.028 0.000 0.951 167 E N 0.389 120.626 120.200 0.061 0.000 2.463 167 E HA -0.105 4.254 4.350 0.016 0.000 0.201 167 E C 1.606 178.244 176.600 0.064 0.000 1.045 167 E CA 1.070 57.513 56.400 0.072 0.000 0.872 167 E CB -0.153 29.586 29.700 0.066 0.000 0.797 167 E HN 0.507 nan 8.360 nan 0.000 0.538 168 S N 0.294 116.026 115.700 0.054 0.000 2.496 168 S HA -0.086 4.394 4.470 0.016 0.000 0.224 168 S C 0.871 175.505 174.600 0.056 0.000 0.996 168 S CA -0.099 58.129 58.200 0.047 0.000 0.927 168 S CB 0.063 63.285 63.200 0.036 0.000 0.774 168 S HN 0.121 nan 8.310 nan 0.000 0.524 169 D N 3.207 123.650 120.400 0.072 0.000 2.450 169 D HA 0.095 4.745 4.640 0.016 0.000 0.247 169 D C -1.666 174.696 176.300 0.104 0.000 1.162 169 D CA -1.291 52.765 54.000 0.095 0.000 0.879 169 D CB 1.250 42.123 40.800 0.122 0.000 1.163 169 D HN 0.054 nan 8.370 nan 0.000 0.472 170 P HA -0.129 nan 4.420 nan 0.000 0.218 170 P C 0.561 177.905 177.300 0.074 0.000 1.146 170 P CA 1.204 64.342 63.100 0.063 0.000 0.813 170 P CB 0.240 31.968 31.700 0.048 0.000 0.778 171 Q N -1.470 118.417 119.800 0.146 0.000 2.219 171 Q HA 0.100 4.450 4.340 0.016 0.000 0.209 171 Q C 1.805 177.984 176.000 0.300 0.000 0.854 171 Q CA -0.152 55.743 55.803 0.155 0.000 0.960 171 Q CB 0.092 28.916 28.738 0.142 0.000 1.116 171 Q HN 0.230 nan 8.270 nan 0.000 0.500 172 K N 0.928 121.512 120.400 0.306 0.000 2.074 172 K HA -0.212 4.117 4.320 0.016 0.000 0.209 172 K C 2.180 178.966 176.600 0.311 0.000 1.048 172 K CA 1.667 58.159 56.287 0.341 0.000 0.926 172 K CB -0.079 32.551 32.500 0.217 0.000 0.713 172 K HN 0.064 nan 8.250 nan 0.000 0.444 173 S N 0.580 116.408 115.700 0.214 0.000 2.383 173 S HA -0.129 4.350 4.470 0.016 0.000 0.229 173 S C 1.867 176.646 174.600 0.298 0.000 1.030 173 S CA 1.089 59.429 58.200 0.235 0.000 1.002 173 S CB -0.240 63.018 63.200 0.096 0.000 0.829 173 S HN 0.444 nan 8.310 nan 0.000 0.467 174 L N -0.705 120.625 121.223 0.177 0.000 2.056 174 L HA -0.048 4.301 4.340 0.016 0.000 0.207 174 L C 2.118 179.069 176.870 0.135 0.000 1.078 174 L CA 1.482 56.391 54.840 0.116 0.000 0.749 174 L CB -0.379 41.610 42.059 -0.116 0.000 0.901 174 L HN 0.521 nan 8.230 nan 0.000 0.433 175 W N -0.837 120.584 121.300 0.201 0.000 2.363 175 W HA -0.184 4.485 4.660 0.014 0.000 0.296 175 W C 2.390 179.020 176.519 0.184 0.000 1.212 175 W CA 0.832 58.285 57.345 0.180 0.000 1.260 175 W CB -0.487 29.062 29.460 0.149 0.000 1.131 175 W HN -0.086 nan 8.180 nan 0.000 0.530 176 V N -0.312 119.847 119.914 0.408 0.000 2.295 176 V HA -0.363 3.767 4.120 0.016 0.000 0.246 176 V C 1.809 178.011 176.094 0.180 0.000 1.049 176 V CA 2.079 64.535 62.300 0.259 0.000 1.024 176 V CB -1.312 30.652 31.823 0.235 0.000 0.648 176 V HN 0.296 nan 8.190 nan 0.000 0.447 177 Y N 1.450 121.829 120.300 0.131 0.000 2.165 177 Y HA -0.241 4.319 4.550 0.017 0.000 0.286 177 Y C 2.399 178.344 175.900 0.075 0.000 1.155 177 Y CA 1.809 59.952 58.100 0.072 0.000 1.164 177 Y CB -0.438 38.096 38.460 0.123 0.000 0.978 177 Y HN 0.149 nan 8.280 nan 0.000 0.513 178 A N 0.745 123.622 122.820 0.096 0.000 1.908 178 A HA -0.172 4.158 4.320 0.016 0.000 0.218 178 A C 2.403 180.013 177.584 0.043 0.000 1.181 178 A CA 1.992 54.044 52.037 0.024 0.000 0.627 178 A CB -1.544 17.528 19.000 0.120 0.000 0.818 178 A HN 0.659 nan 8.150 nan 0.000 0.445 179 A N 0.269 123.160 122.820 0.119 0.000 1.902 179 A HA -0.092 4.237 4.320 0.016 0.000 0.217 179 A C 2.537 180.099 177.584 -0.035 0.000 1.181 179 A CA 2.377 54.477 52.037 0.105 0.000 0.623 179 A CB -1.019 18.072 19.000 0.152 0.000 0.818 179 A HN 1.044 nan 8.150 nan 0.000 0.443 180 S N -0.161 115.453 115.700 -0.143 0.000 2.368 180 S HA -0.188 4.292 4.470 0.016 0.000 0.225 180 S C 1.877 176.396 174.600 -0.136 0.000 1.030 180 S CA 1.475 59.573 58.200 -0.170 0.000 0.999 180 S CB -0.271 62.819 63.200 -0.182 0.000 0.844 180 S HN 0.439 nan 8.310 nan 0.000 0.459 181 K N 1.161 121.431 120.400 -0.215 0.000 2.062 181 K HA 0.065 4.395 4.320 0.016 0.000 0.205 181 K C 2.421 179.041 176.600 0.034 0.000 1.051 181 K CA 1.569 57.767 56.287 -0.148 0.000 0.941 181 K CB -1.476 30.855 32.500 -0.280 0.000 0.719 181 K HN 0.505 nan 8.250 nan 0.000 0.440 182 T N 2.094 116.700 114.554 0.087 0.000 2.674 182 T HA -0.101 4.259 4.350 0.016 0.000 0.265 182 T C 1.676 176.484 174.700 0.180 0.000 1.039 182 T CA 1.196 63.438 62.100 0.237 0.000 1.150 182 T CB -0.043 68.979 68.868 0.256 0.000 0.864 182 T HN 0.206 nan 8.240 nan 0.000 0.427 183 E N 1.225 121.481 120.200 0.094 0.000 2.077 183 E HA -0.060 4.300 4.350 0.016 0.000 0.193 183 E C 2.561 179.186 176.600 0.041 0.000 0.989 183 E CA 1.147 57.581 56.400 0.056 0.000 0.800 183 E CB -0.488 29.242 29.700 0.050 0.000 0.746 183 E HN 0.504 nan 8.360 nan 0.000 0.452 184 A N 1.375 124.218 122.820 0.038 0.000 1.877 184 A HA -0.221 4.108 4.320 0.016 0.000 0.216 184 A C 2.140 179.753 177.584 0.049 0.000 1.186 184 A CA 1.694 53.749 52.037 0.030 0.000 0.620 184 A CB -0.492 18.522 19.000 0.023 0.000 0.822 184 A HN 0.249 nan 8.150 nan 0.000 0.443 185 E N -0.327 119.951 120.200 0.130 0.000 2.106 185 E HA -0.134 4.225 4.350 0.016 0.000 0.192 185 E C 1.990 178.733 176.600 0.238 0.000 0.984 185 E CA 0.863 57.390 56.400 0.212 0.000 0.806 185 E CB -0.171 29.803 29.700 0.457 0.000 0.750 185 E HN 0.635 nan 8.360 nan 0.000 0.458 186 L N 0.318 121.615 121.223 0.124 0.000 2.017 186 L HA -0.198 4.152 4.340 0.016 0.000 0.208 186 L C 2.659 179.538 176.870 0.014 0.000 1.073 186 L CA 1.186 55.978 54.840 -0.080 0.000 0.745 186 L CB -0.489 41.413 42.059 -0.262 0.000 0.894 186 L HN 0.190 nan 8.230 nan 0.000 0.432 187 A N -0.111 122.712 122.820 0.006 0.000 1.940 187 A HA -0.200 4.130 4.320 0.016 0.000 0.219 187 A C 2.508 180.096 177.584 0.006 0.000 1.176 187 A CA 1.789 53.833 52.037 0.010 0.000 0.631 187 A CB -0.668 18.332 19.000 -0.000 0.000 0.814 187 A HN 0.437 nan 8.150 nan 0.000 0.446 188 A N -1.235 121.542 122.820 -0.071 0.000 1.877 188 A HA -0.148 4.181 4.320 0.016 0.000 0.216 188 A C 2.004 179.482 177.584 -0.176 0.000 1.186 188 A CA 1.344 53.253 52.037 -0.213 0.000 0.620 188 A CB -0.924 17.844 19.000 -0.387 0.000 0.822 188 A HN 0.757 nan 8.150 nan 0.000 0.443 189 W N -0.074 121.252 121.300 0.044 0.000 2.402 189 W HA -0.039 4.636 4.660 0.025 0.000 0.286 189 W C 2.343 178.862 176.519 0.001 0.000 1.221 189 W CA 1.262 58.627 57.345 0.034 0.000 1.257 189 W CB 0.068 29.556 29.460 0.046 0.000 1.120 189 W HN 0.293 nan 8.180 nan 0.000 0.551 190 K N 0.196 120.706 120.400 0.185 0.000 2.057 190 K HA -0.178 4.152 4.320 0.016 0.000 0.207 190 K C 1.097 177.734 176.600 0.062 0.000 1.049 190 K CA 0.670 57.010 56.287 0.087 0.000 0.931 190 K CB -0.551 31.977 32.500 0.046 0.000 0.714 190 K HN -0.036 nan 8.250 nan 0.000 0.440 194 E N 0.393 120.477 120.200 -0.192 0.000 2.102 194 E HA 0.080 4.440 4.350 0.016 0.000 0.190 194 E C 0.840 177.250 176.600 -0.316 0.000 0.971 194 E CA 0.793 57.061 56.400 -0.220 0.000 0.821 194 E CB 0.106 29.693 29.700 -0.189 0.000 0.777 194 E HN 0.099 nan 8.360 nan 0.000 0.460 195 N N 0.359 118.742 118.700 -0.528 0.000 2.392 195 N HA 0.002 4.752 4.740 0.016 0.000 0.177 195 N C -0.495 174.739 175.510 -0.460 0.000 1.066 195 N CA 0.199 52.903 53.050 -0.577 0.000 0.895 195 N CB 0.325 38.188 38.487 -1.041 0.000 0.988 195 N HN -0.142 nan 8.380 nan 0.000 0.457 196 K N 0.398 120.541 120.400 -0.428 0.000 3.278 196 K HA -0.127 4.203 4.320 0.016 0.000 0.270 196 K C -2.471 173.826 176.600 -0.505 0.000 0.955 196 K CA 0.300 56.360 56.287 -0.378 0.000 0.723 196 K CB -1.607 30.727 32.500 -0.277 0.000 1.382 196 K HN 0.388 nan 8.250 nan 0.000 0.461 197 P HA -0.034 nan 4.420 nan 0.000 0.271 197 P C -0.263 176.660 177.300 -0.629 0.000 1.244 197 P CA 0.073 62.831 63.100 -0.571 0.000 0.793 197 P CB 0.476 31.867 31.700 -0.516 0.000 0.984 198 H N 0.657 119.652 119.070 -0.124 0.000 2.672 198 H HA 0.264 4.830 4.556 0.016 0.000 0.262 198 H C -0.077 175.310 175.328 0.098 0.000 1.577 198 H CA 0.078 56.109 56.048 -0.028 0.000 1.183 198 H CB -1.261 28.521 29.762 0.033 0.000 1.546 198 H HN 0.322 nan 8.280 nan 0.000 0.502 199 F N -2.187 117.816 119.950 0.089 0.000 2.654 199 F HA 0.477 5.008 4.527 0.007 0.000 0.308 199 F C -0.599 175.241 175.800 0.066 0.000 1.108 199 F CA -1.293 56.759 58.000 0.086 0.000 0.957 199 F CB 0.856 39.916 39.000 0.101 0.000 1.309 199 F HN -0.305 nan 8.300 nan 0.000 0.446 200 T N 3.622 118.390 114.554 0.358 0.000 2.806 200 T HA 0.567 4.926 4.350 0.016 0.000 0.290 200 T C -0.970 173.944 174.700 0.358 0.000 0.966 200 T CA -0.282 61.964 62.100 0.243 0.000 1.060 200 T CB 1.172 70.140 68.868 0.166 0.000 0.927 200 T HN 0.706 nan 8.240 nan 0.000 0.485 201 L N 4.479 125.860 121.223 0.264 0.000 2.317 201 L HA 0.642 4.992 4.340 0.016 0.000 0.281 201 L C -0.558 176.431 176.870 0.198 0.000 1.024 201 L CA -0.239 54.722 54.840 0.202 0.000 0.810 201 L CB 1.119 43.157 42.059 -0.035 0.000 1.240 201 L HN 0.489 nan 8.230 nan 0.000 0.427 202 N N 3.080 121.870 118.700 0.149 0.000 2.416 202 N HA 0.828 5.578 4.740 0.016 0.000 0.276 202 N C -1.666 173.909 175.510 0.108 0.000 1.261 202 N CA -0.499 52.675 53.050 0.206 0.000 0.790 202 N CB 2.256 40.814 38.487 0.119 0.000 1.554 202 N HN 0.734 nan 8.380 nan 0.000 0.481 203 A N 0.589 123.505 122.820 0.160 0.000 2.393 203 A HA 0.665 4.994 4.320 0.016 0.000 0.306 203 A C -0.969 176.590 177.584 -0.042 0.000 1.050 203 A CA -0.540 51.538 52.037 0.068 0.000 0.724 203 A CB 1.139 20.250 19.000 0.185 0.000 1.248 203 A HN 0.296 nan 8.150 nan 0.000 0.424 204 V N 2.593 122.421 119.914 -0.143 0.000 2.398 204 V HA 0.399 4.529 4.120 0.016 0.000 0.286 204 V C -0.902 175.133 176.094 -0.099 0.000 1.026 204 V CA -0.295 61.874 62.300 -0.219 0.000 0.868 204 V CB 1.192 32.668 31.823 -0.578 0.000 0.982 204 V HN 0.671 nan 8.190 nan 0.000 0.443 205 L N 8.528 129.696 121.223 -0.092 0.000 2.387 205 L HA 0.448 4.798 4.340 0.016 0.000 0.259 205 L C -2.164 174.712 176.870 0.010 0.000 1.050 205 L CA -1.462 53.360 54.840 -0.030 0.000 0.922 205 L CB 1.189 43.196 42.059 -0.086 0.000 1.280 205 L HN 0.435 nan 8.230 nan 0.000 0.449 206 P HA 0.167 nan 4.420 nan 0.000 0.277 206 P C -0.431 176.877 177.300 0.014 0.000 1.240 206 P CA -0.192 62.917 63.100 0.015 0.000 0.798 206 P CB 1.972 33.707 31.700 0.060 0.000 0.979 207 N N 0.888 119.571 118.700 -0.030 0.000 1.785 207 N HA 0.066 4.816 4.740 0.016 0.000 0.207 207 N C -0.550 175.053 175.510 0.155 0.000 1.228 207 N CA -0.538 52.538 53.050 0.042 0.000 0.988 207 N CB 0.018 38.486 38.487 -0.031 0.000 1.281 207 N HN 0.310 nan 8.380 nan 0.000 0.374 208 Y N 1.497 121.876 120.300 0.132 0.000 2.600 208 Y HA 0.217 4.777 4.550 0.017 0.000 0.351 208 Y C -0.654 175.319 175.900 0.122 0.000 1.042 208 Y CA -0.401 57.812 58.100 0.189 0.000 1.333 208 Y CB 0.174 38.823 38.460 0.315 0.000 1.172 208 Y HN 0.201 nan 8.280 nan 0.000 0.517 209 T N 7.408 121.993 114.554 0.051 0.000 2.779 209 T HA 0.336 4.695 4.350 0.016 0.000 0.296 209 T C -0.071 174.751 174.700 0.203 0.000 0.938 209 T CA 0.077 62.251 62.100 0.124 0.000 1.119 209 T CB -0.058 68.881 68.868 0.118 0.000 0.891 209 T HN 0.443 nan 8.240 nan 0.000 0.526 210 I N 2.999 123.692 120.570 0.204 0.000 2.389 210 I HA 0.694 4.874 4.170 0.016 0.000 0.288 210 I C 0.705 176.904 176.117 0.137 0.000 0.999 210 I CA -0.381 61.023 61.300 0.175 0.000 1.129 210 I CB 1.739 39.804 38.000 0.109 0.000 1.288 210 I HN 0.813 nan 8.210 nan 0.000 0.444 211 G N 3.063 111.968 108.800 0.176 0.000 2.430 211 G HA2 0.264 4.234 3.960 0.016 0.000 0.300 211 G HA3 0.264 4.234 3.960 0.016 0.000 0.300 211 G C -1.138 173.852 174.900 0.150 0.000 1.330 211 G CA -0.624 44.535 45.100 0.098 0.000 0.813 211 G HN 0.323 nan 8.290 nan 0.000 0.487 212 T N 1.023 115.651 114.554 0.123 0.000 2.902 212 T HA 0.274 4.634 4.350 0.016 0.000 0.301 212 T C 0.607 175.359 174.700 0.086 0.000 1.012 212 T CA 0.557 62.716 62.100 0.099 0.000 1.151 212 T CB 0.198 69.148 68.868 0.135 0.000 0.946 212 T HN 0.342 nan 8.240 nan 0.000 0.542 213 I N 4.567 125.172 120.570 0.058 0.000 2.282 213 I HA 0.182 4.362 4.170 0.016 0.000 0.290 213 I C 1.040 177.203 176.117 0.075 0.000 1.090 213 I CA -0.309 61.028 61.300 0.062 0.000 1.231 213 I CB 0.167 38.135 38.000 -0.053 0.000 1.434 213 I HN 0.779 nan 8.210 nan 0.000 0.487 214 F N 2.435 122.435 119.950 0.083 0.000 2.120 214 F HA -0.216 4.320 4.527 0.015 0.000 0.300 214 F C 1.307 177.043 175.800 -0.106 0.000 1.095 214 F CA 0.763 58.720 58.000 -0.072 0.000 1.249 214 F CB 0.088 38.968 39.000 -0.200 0.000 0.995 214 F HN 0.463 nan 8.300 nan 0.000 0.480 215 D N -0.265 120.198 120.400 0.105 0.000 2.400 215 D HA 0.159 4.809 4.640 0.016 0.000 0.272 215 D C -1.757 174.543 176.300 0.000 0.000 1.220 215 D CA -2.518 51.488 54.000 0.010 0.000 0.897 215 D CB 0.757 41.535 40.800 -0.035 0.000 1.134 215 D HN -0.143 nan 8.370 nan 0.000 0.507 216 P HA -0.185 nan 4.420 nan 0.000 0.218 216 P C 1.181 178.460 177.300 -0.036 0.000 1.146 216 P CA 0.747 63.828 63.100 -0.033 0.000 0.813 216 P CB 0.621 32.303 31.700 -0.029 0.000 0.778 217 E N -0.114 120.069 120.200 -0.028 0.000 2.114 217 E HA -0.156 4.203 4.350 0.016 0.000 0.199 217 E C 1.595 178.179 176.600 -0.027 0.000 1.008 217 E CA 2.371 58.756 56.400 -0.026 0.000 0.810 217 E CB -0.520 29.166 29.700 -0.025 0.000 0.739 217 E HN 0.451 nan 8.360 nan 0.000 0.456 218 T N -3.660 110.878 114.554 -0.026 0.000 3.058 218 T HA 0.206 4.566 4.350 0.016 0.000 0.278 218 T C 1.040 175.720 174.700 -0.034 0.000 0.974 218 T CA -0.331 61.755 62.100 -0.024 0.000 0.893 218 T CB 0.269 69.132 68.868 -0.009 0.000 1.138 218 T HN -0.031 nan 8.240 nan 0.000 0.529 219 Q N 0.686 120.458 119.800 -0.047 0.000 2.172 219 Q HA 0.358 4.708 4.340 0.016 0.000 0.217 219 Q C 1.013 176.900 176.000 -0.188 0.000 0.832 219 Q CA -0.227 55.533 55.803 -0.072 0.000 1.010 219 Q CB 0.667 29.414 28.738 0.016 0.000 1.133 219 Q HN 0.334 nan 8.270 nan 0.000 0.489 220 S N 0.081 115.678 115.700 -0.171 0.000 2.607 220 S HA -0.002 4.478 4.470 0.016 0.000 0.224 220 S C 1.576 175.979 174.600 -0.329 0.000 0.969 220 S CA 0.666 58.737 58.200 -0.215 0.000 0.927 220 S CB 0.245 63.371 63.200 -0.122 0.000 0.772 220 S HN 0.590 nan 8.310 nan 0.000 0.533 221 G N 1.626 110.210 108.800 -0.361 0.000 3.042 221 G HA2 0.118 4.087 3.960 0.016 0.000 0.212 221 G HA3 0.118 4.087 3.960 0.016 0.000 0.212 221 G C 0.590 174.893 174.900 -0.995 0.000 1.166 221 G CA 0.023 44.805 45.100 -0.529 0.000 0.767 221 G HN 0.542 nan 8.290 nan 0.000 0.546 222 S N -0.026 115.198 115.700 -0.794 0.000 2.626 222 S HA 0.222 4.701 4.470 0.016 0.000 0.257 222 S C 1.919 175.902 174.600 -1.028 0.000 1.288 222 S CA 0.643 58.364 58.200 -0.799 0.000 0.980 222 S CB 0.757 63.614 63.200 -0.571 0.000 0.975 222 S HN 0.285 nan 8.310 nan 0.000 0.577 223 T N -0.899 113.285 114.554 -0.616 0.000 2.720 223 T HA -0.141 4.219 4.350 0.016 0.000 0.268 223 T C 1.875 176.479 174.700 -0.160 0.000 1.037 223 T CA 1.731 63.645 62.100 -0.310 0.000 1.144 223 T CB -1.213 67.197 68.868 -0.763 0.000 0.864 223 T HN 0.498 nan 8.240 nan 0.000 0.444 224 S N 1.213 116.632 115.700 -0.468 0.000 2.402 224 S HA 0.136 4.616 4.470 0.016 0.000 0.229 224 S C 2.408 176.859 174.600 -0.249 0.000 1.021 224 S CA 0.774 58.770 58.200 -0.340 0.000 0.974 224 S CB -0.931 61.840 63.200 -0.716 0.000 0.800 224 S HN 0.777 nan 8.310 nan 0.000 0.484 225 G N 1.231 109.773 108.800 -0.429 0.000 2.421 225 G HA2 -0.145 3.824 3.960 0.016 0.000 0.216 225 G HA3 -0.145 3.824 3.960 0.016 0.000 0.216 225 G C 0.499 175.358 174.900 -0.068 0.000 1.171 225 G CA 0.230 45.147 45.100 -0.305 0.000 0.775 225 G HN 0.308 nan 8.290 nan 0.000 0.543 230 L N 2.008 123.356 121.223 0.208 0.000 2.093 230 L HA 0.353 4.703 4.340 0.016 0.000 0.208 230 L C 1.820 178.881 176.870 0.319 0.000 1.085 230 L CA 2.361 57.352 54.840 0.251 0.000 0.755 230 L CB -0.889 41.349 42.059 0.298 0.000 0.904 230 L HN 0.573 nan 8.230 nan 0.000 0.435 231 F N 0.618 120.603 119.950 0.059 0.000 2.161 231 F HA -0.220 4.317 4.527 0.016 0.000 0.300 231 F C 1.979 177.743 175.800 -0.061 0.000 1.089 231 F CA 1.643 59.419 58.000 -0.375 0.000 1.282 231 F CB -0.346 38.224 39.000 -0.716 0.000 1.010 231 F HN 0.247 nan 8.300 nan 0.000 0.485 232 N N 0.435 119.142 118.700 0.012 0.000 2.449 232 N HA 0.101 4.851 4.740 0.016 0.000 0.191 232 N C 1.552 177.003 175.510 -0.098 0.000 1.161 232 N CA 1.010 54.006 53.050 -0.090 0.000 0.863 232 N CB -0.060 38.433 38.487 0.011 0.000 0.980 232 N HN 0.512 nan 8.380 nan 0.000 0.458 233 G N 0.679 109.456 108.800 -0.039 0.000 2.176 233 G HA2 -0.267 3.703 3.960 0.016 0.000 0.253 233 G HA3 -0.267 3.703 3.960 0.016 0.000 0.253 233 G C -0.220 174.673 174.900 -0.012 0.000 0.979 233 G CA -0.263 44.820 45.100 -0.027 0.000 0.641 233 G HN 0.430 nan 8.290 nan 0.000 0.530 234 E N 0.447 120.652 120.200 0.008 0.000 2.180 234 E HA 0.439 4.798 4.350 0.016 0.000 0.283 234 E C -0.148 176.450 176.600 -0.002 0.000 1.061 234 E CA -0.316 56.084 56.400 0.001 0.000 0.861 234 E CB 1.853 31.564 29.700 0.017 0.000 1.056 234 E HN 0.139 nan 8.360 nan 0.000 0.407 235 V N 3.233 123.128 119.914 -0.032 0.000 2.417 235 V HA 0.370 4.500 4.120 0.016 0.000 0.291 235 V C -0.094 175.973 176.094 -0.045 0.000 1.024 235 V CA -0.470 61.800 62.300 -0.049 0.000 0.861 235 V CB 1.482 33.229 31.823 -0.127 0.000 0.985 235 V HN 0.763 nan 8.190 nan 0.000 0.436 236 S N 4.034 119.708 115.700 -0.043 0.000 2.564 236 S HA 0.602 5.081 4.470 0.016 0.000 0.274 236 S C -2.467 172.104 174.600 -0.049 0.000 1.124 236 S CA -1.415 56.758 58.200 -0.044 0.000 0.869 236 S CB 2.335 65.510 63.200 -0.043 0.000 1.105 236 S HN 0.346 nan 8.310 nan 0.000 0.472 237 P HA -0.051 nan 4.420 nan 0.000 0.216 237 P C 1.613 178.870 177.300 -0.073 0.000 1.150 237 P CA 1.989 65.068 63.100 -0.035 0.000 0.843 237 P CB -0.125 31.558 31.700 -0.029 0.000 0.787 238 A N -0.948 121.809 122.820 -0.106 0.000 1.940 238 A HA -0.191 4.139 4.320 0.016 0.000 0.219 238 A C 2.121 179.563 177.584 -0.237 0.000 1.176 238 A CA 1.465 53.397 52.037 -0.175 0.000 0.631 238 A CB -1.538 17.352 19.000 -0.184 0.000 0.814 238 A HN 0.161 nan 8.150 nan 0.000 0.446 239 L N -0.457 120.628 121.223 -0.231 0.000 2.023 239 L HA 0.060 4.409 4.340 0.016 0.000 0.205 239 L C 2.667 179.369 176.870 -0.281 0.000 1.073 239 L CA 2.135 56.770 54.840 -0.341 0.000 0.745 239 L CB -0.735 41.069 42.059 -0.425 0.000 0.900 239 L HN 0.299 nan 8.230 nan 0.000 0.435 240 A N -0.778 121.938 122.820 -0.172 0.000 2.070 240 A HA -0.032 4.297 4.320 0.016 0.000 0.220 240 A C 1.318 178.910 177.584 0.013 0.000 1.159 240 A CA 0.634 52.638 52.037 -0.055 0.000 0.656 240 A CB -0.839 18.239 19.000 0.129 0.000 0.800 240 A HN 0.366 nan 8.150 nan 0.000 0.453 244 P HA 0.243 nan 4.420 nan 0.000 0.268 244 P C -0.288 176.690 177.300 -0.538 0.000 1.204 244 P CA 0.420 63.137 63.100 -0.638 0.000 0.768 244 P CB 0.506 31.952 31.700 -0.423 0.000 0.842 245 Q N 1.056 120.411 119.800 -0.742 0.000 2.721 245 Q HA 0.357 4.707 4.340 0.016 0.000 0.359 245 Q C -1.305 174.553 176.000 -0.237 0.000 0.707 245 Q CA -0.815 54.801 55.803 -0.312 0.000 0.900 245 Q CB 0.612 29.270 28.738 -0.133 0.000 1.200 245 Q HN 0.162 nan 8.270 nan 0.000 0.504 246 Y N 0.852 121.130 120.300 -0.037 0.000 2.361 246 Y HA 0.483 5.043 4.550 0.017 0.000 0.332 246 Y C -0.414 175.626 175.900 0.234 0.000 1.101 246 Y CA -0.518 57.605 58.100 0.039 0.000 1.137 246 Y CB 1.208 39.538 38.460 -0.216 0.000 1.207 246 Y HN 0.545 nan 8.280 nan 0.000 0.463 247 Y N 0.543 121.010 120.300 0.278 0.000 2.568 247 Y HA 0.828 5.388 4.550 0.016 0.000 0.327 247 Y C -1.395 174.479 175.900 -0.045 0.000 1.163 247 Y CA -1.786 56.355 58.100 0.069 0.000 1.219 247 Y CB 1.174 39.455 38.460 -0.298 0.000 1.308 247 Y HN 0.400 nan 8.280 nan 0.000 0.503 248 V N 1.412 121.185 119.914 -0.235 0.000 2.924 248 V HA 0.355 4.485 4.120 0.016 0.000 0.300 248 V C -0.784 175.349 176.094 0.064 0.000 1.227 248 V CA -0.546 61.555 62.300 -0.331 0.000 0.954 248 V CB 1.850 33.508 31.823 -0.275 0.000 1.055 248 V HN 1.190 nan 8.190 nan 0.000 0.429 249 S N 4.786 120.576 115.700 0.151 0.000 2.560 249 S HA 0.444 4.923 4.470 0.016 0.000 0.284 249 S C 1.493 176.117 174.600 0.040 0.000 1.327 249 S CA 0.470 58.767 58.200 0.161 0.000 1.055 249 S CB 1.444 64.766 63.200 0.203 0.000 0.868 249 S HN 1.753 nan 8.310 nan 0.000 0.506 250 A N 4.818 127.581 122.820 -0.096 0.000 2.019 250 A HA -0.000 4.330 4.320 0.016 0.000 0.219 250 A C 2.082 179.528 177.584 -0.231 0.000 1.164 250 A CA 1.651 53.451 52.037 -0.396 0.000 0.644 250 A CB -0.835 17.538 19.000 -1.046 0.000 0.805 250 A HN 0.800 nan 8.150 nan 0.000 0.449 251 V N 0.528 120.415 119.914 -0.044 0.000 2.307 251 V HA -0.221 3.908 4.120 0.016 0.000 0.245 251 V C 2.109 178.262 176.094 0.098 0.000 1.045 251 V CA 2.235 64.589 62.300 0.090 0.000 1.024 251 V CB -0.712 31.189 31.823 0.130 0.000 0.651 251 V HN 0.496 nan 8.190 nan 0.000 0.449 252 D N -0.022 120.451 120.400 0.120 0.000 2.144 252 D HA -0.099 4.551 4.640 0.016 0.000 0.200 252 D C 2.116 178.503 176.300 0.145 0.000 0.978 252 D CA 0.974 55.064 54.000 0.151 0.000 0.833 252 D CB -0.113 40.866 40.800 0.298 0.000 0.961 252 D HN 0.262 nan 8.370 nan 0.000 0.470 253 I N 1.078 121.722 120.570 0.124 0.000 2.286 253 I HA -0.130 4.050 4.170 0.016 0.000 0.248 253 I C 2.496 178.728 176.117 0.192 0.000 1.115 253 I CA 1.022 62.411 61.300 0.148 0.000 1.392 253 I CB -1.405 36.635 38.000 0.065 0.000 1.065 253 I HN -0.025 nan 8.210 nan 0.000 0.418 254 G N 0.855 109.711 108.800 0.094 0.000 2.402 254 G HA2 -0.174 3.795 3.960 0.016 0.000 0.216 254 G HA3 -0.174 3.795 3.960 0.016 0.000 0.216 254 G C 1.834 176.779 174.900 0.075 0.000 1.162 254 G CA 0.303 45.447 45.100 0.074 0.000 0.777 254 G HN 0.314 nan 8.290 nan 0.000 0.539 255 L N 0.002 121.261 121.223 0.060 0.000 2.083 255 L HA 0.003 4.353 4.340 0.016 0.000 0.209 255 L C 2.889 179.753 176.870 -0.010 0.000 1.083 255 L CA 0.486 55.327 54.840 0.002 0.000 0.752 255 L CB -0.367 41.694 42.059 0.003 0.000 0.899 255 L HN 0.181 nan 8.230 nan 0.000 0.433 256 L N -1.182 120.060 121.223 0.031 0.000 2.083 256 L HA -0.242 4.108 4.340 0.016 0.000 0.209 256 L C 2.577 179.412 176.870 -0.058 0.000 1.083 256 L CA 1.266 56.094 54.840 -0.019 0.000 0.752 256 L CB -0.733 41.327 42.059 0.003 0.000 0.899 256 L HN 0.303 nan 8.230 nan 0.000 0.433 257 H N -0.828 118.208 119.070 -0.057 0.000 2.357 257 H HA -0.180 4.384 4.556 0.015 0.000 0.301 257 H C 1.888 177.145 175.328 -0.118 0.000 1.082 257 H CA 1.550 57.550 56.048 -0.080 0.000 1.342 257 H CB -0.137 29.573 29.762 -0.087 0.000 1.389 257 H HN 0.089 nan 8.280 nan 0.000 0.511 258 L N 0.392 121.608 121.223 -0.012 0.000 2.012 258 L HA -0.099 4.251 4.340 0.016 0.000 0.210 258 L C 2.429 179.221 176.870 -0.131 0.000 1.073 258 L CA 2.187 56.950 54.840 -0.130 0.000 0.748 258 L CB -1.102 40.838 42.059 -0.199 0.000 0.891 258 L HN 0.325 nan 8.230 nan 0.000 0.431 259 G N -1.317 107.422 108.800 -0.101 0.000 2.440 259 G HA2 -0.289 3.681 3.960 0.016 0.000 0.218 259 G HA3 -0.289 3.681 3.960 0.016 0.000 0.218 259 G C 1.584 176.443 174.900 -0.069 0.000 1.154 259 G CA 1.032 46.082 45.100 -0.083 0.000 0.767 259 G HN 0.558 nan 8.290 nan 0.000 0.552 260 C N 0.111 119.367 119.300 -0.072 0.000 2.419 260 C HA 0.134 4.604 4.460 0.016 0.000 0.281 260 C C 2.828 177.789 174.990 -0.048 0.000 1.336 260 C CA 0.391 59.378 59.018 -0.052 0.000 1.770 260 C CB -0.935 26.761 27.740 -0.075 0.000 1.929 260 C HN 0.416 nan 8.230 nan 0.000 0.509 261 L N 0.494 121.663 121.223 -0.090 0.000 2.270 261 L HA -0.002 4.348 4.340 0.016 0.000 0.210 261 L C 2.180 178.972 176.870 -0.129 0.000 1.104 261 L CA 1.184 55.947 54.840 -0.128 0.000 0.804 261 L CB -0.196 41.736 42.059 -0.213 0.000 0.937 261 L HN 0.416 nan 8.230 nan 0.000 0.450 262 V N -4.987 114.860 119.914 -0.111 0.000 3.485 262 V HA 0.254 4.383 4.120 0.016 0.000 0.280 262 V C 0.652 176.736 176.094 -0.017 0.000 1.495 262 V CA -0.367 61.892 62.300 -0.068 0.000 1.018 262 V CB 0.104 31.887 31.823 -0.066 0.000 0.818 262 V HN 0.000 nan 8.190 nan 0.000 0.436 263 L N 3.426 124.636 121.223 -0.021 0.000 2.313 263 L HA 0.355 4.705 4.340 0.016 0.000 0.282 263 L C -0.791 176.083 176.870 0.007 0.000 1.092 263 L CA -1.371 53.466 54.840 -0.005 0.000 0.831 263 L CB 1.432 43.482 42.059 -0.015 0.000 1.159 263 L HN 0.090 nan 8.230 nan 0.000 0.442 264 P HA -0.202 nan 4.420 nan 0.000 0.216 264 P C 0.808 178.120 177.300 0.020 0.000 1.150 264 P CA 1.307 64.419 63.100 0.021 0.000 0.837 264 P CB 0.324 32.037 31.700 0.022 0.000 0.786 265 Q N -0.956 118.852 119.800 0.014 0.000 2.482 265 Q HA 0.087 4.437 4.340 0.016 0.000 0.209 265 Q C 0.192 176.200 176.000 0.013 0.000 0.961 265 Q CA 0.229 56.040 55.803 0.013 0.000 0.945 265 Q CB 0.039 28.781 28.738 0.007 0.000 1.012 265 Q HN 0.275 nan 8.270 nan 0.000 0.515 266 I N 1.934 122.514 120.570 0.016 0.000 2.371 266 I HA 0.289 4.468 4.170 0.016 0.000 0.282 266 I C -0.474 175.669 176.117 0.044 0.000 1.031 266 I CA -0.091 61.221 61.300 0.020 0.000 1.180 266 I CB 0.913 38.916 38.000 0.006 0.000 1.336 266 I HN 0.042 nan 8.210 nan 0.000 0.467 267 E N 5.594 125.828 120.200 0.055 0.000 2.308 267 E HA 0.515 4.875 4.350 0.016 0.000 0.275 267 E C -0.543 176.124 176.600 0.111 0.000 0.890 267 E CA -0.955 55.498 56.400 0.089 0.000 0.754 267 E CB 2.154 31.897 29.700 0.072 0.000 1.207 267 E HN 0.306 nan 8.360 nan 0.000 0.426 268 R N 1.325 121.951 120.500 0.211 0.000 3.416 268 R HA -0.174 4.176 4.340 0.016 0.000 0.263 268 R C -0.434 175.921 176.300 0.092 0.000 1.053 268 R CA 0.586 56.852 56.100 0.277 0.000 0.705 268 R CB -1.090 29.286 30.300 0.127 0.000 1.124 268 R HN 0.350 nan 8.270 nan 0.000 0.444 269 R N 0.637 121.242 120.500 0.174 0.000 2.787 269 R HA 0.462 4.811 4.340 0.016 0.000 0.271 269 R C 0.141 176.495 176.300 0.091 0.000 0.993 269 R CA -0.893 55.231 56.100 0.040 0.000 0.993 269 R CB 0.926 31.236 30.300 0.016 0.000 1.155 269 R HN 0.141 nan 8.270 nan 0.000 0.486 270 R N 0.735 121.184 120.500 -0.085 0.000 2.320 270 R HA 0.364 4.713 4.340 0.016 0.000 0.319 270 R C -0.708 175.399 176.300 -0.322 0.000 0.969 270 R CA -0.570 55.427 56.100 -0.171 0.000 0.857 270 R CB 1.546 31.635 30.300 -0.352 0.000 1.160 270 R HN 0.204 nan 8.270 nan 0.000 0.491 271 V N 4.964 124.745 119.914 -0.223 0.000 2.348 271 V HA 0.176 4.306 4.120 0.016 0.000 0.270 271 V C -0.372 175.626 176.094 -0.160 0.000 1.037 271 V CA -0.737 61.468 62.300 -0.159 0.000 0.872 271 V CB 0.124 31.897 31.823 -0.082 0.000 1.002 271 V HN 0.537 nan 8.190 nan 0.000 0.464 272 Y N 2.431 122.714 120.300 -0.028 0.000 2.402 272 Y HA 0.443 5.003 4.550 0.018 0.000 0.333 272 Y C 1.234 177.085 175.900 -0.080 0.000 1.076 272 Y CA -0.111 57.913 58.100 -0.126 0.000 1.299 272 Y CB 0.990 39.327 38.460 -0.205 0.000 1.197 272 Y HN 0.661 nan 8.280 nan 0.000 0.517 273 G N 2.123 110.918 108.800 -0.009 0.000 3.444 273 G HA2 0.391 4.360 3.960 0.016 0.000 0.315 273 G HA3 0.391 4.360 3.960 0.016 0.000 0.315 273 G C -0.639 173.993 174.900 -0.447 0.000 1.079 273 G CA -0.575 44.482 45.100 -0.073 0.000 1.500 273 G HN 0.632 nan 8.290 nan 0.000 0.518 274 T N -1.522 112.564 114.554 -0.780 0.000 3.077 274 T HA 0.579 4.939 4.350 0.016 0.000 0.359 274 T C 0.962 174.950 174.700 -1.187 0.000 1.108 274 T CA 0.083 61.617 62.100 -0.944 0.000 1.170 274 T CB 1.480 69.484 68.868 -1.440 0.000 1.045 274 T HN 0.258 nan 8.240 nan 0.000 0.505 275 A N 2.704 124.642 122.820 -1.470 0.000 1.874 275 A HA 0.740 5.070 4.320 0.016 0.000 0.214 275 A C 1.314 178.475 177.584 -0.705 0.000 1.189 275 A CA 0.809 51.803 52.037 -1.737 0.000 0.615 275 A CB -0.494 17.649 19.000 -1.427 0.000 0.830 275 A HN 1.349 nan 8.150 nan 0.000 0.443 276 G N -2.229 106.272 108.800 -0.498 0.000 2.559 276 G HA2 0.474 4.444 3.960 0.016 0.000 0.291 276 G HA3 0.474 4.444 3.960 0.016 0.000 0.291 276 G C -0.430 174.272 174.900 -0.330 0.000 1.424 276 G CA 0.142 45.139 45.100 -0.173 0.000 0.786 276 G HN 0.651 nan 8.290 nan 0.000 0.485 277 T N -1.871 112.392 114.554 -0.485 0.000 2.847 277 T HA 0.837 5.197 4.350 0.016 0.000 0.279 277 T C -0.280 174.393 174.700 -0.045 0.000 0.984 277 T CA -0.150 61.662 62.100 -0.480 0.000 0.988 277 T CB 1.332 69.863 68.868 -0.562 0.000 1.040 277 T HN 1.804 nan 8.240 nan 0.000 0.528 278 F N -1.139 118.627 119.950 -0.306 0.000 2.807 278 F HA 0.690 5.226 4.527 0.016 0.000 0.316 278 F C -2.193 173.355 175.800 -0.421 0.000 1.162 278 F CA -1.212 56.590 58.000 -0.331 0.000 0.910 278 F CB 0.776 39.564 39.000 -0.354 0.000 1.314 278 F HN 0.841 nan 8.300 nan 0.000 0.454 279 D N -0.729 119.390 120.400 -0.468 0.000 2.596 279 D HA 0.280 4.930 4.640 0.016 0.000 0.262 279 D C -0.489 175.560 176.300 -0.417 0.000 1.210 279 D CA -0.803 52.800 54.000 -0.662 0.000 0.873 279 D CB 0.877 41.433 40.800 -0.407 0.000 1.408 279 D HN 0.680 nan 8.370 nan 0.000 0.441 280 W N -0.218 120.900 121.300 -0.304 0.000 2.387 280 W HA -0.053 4.616 4.660 0.015 0.000 0.272 280 W C 1.461 177.881 176.519 -0.165 0.000 1.224 280 W CA 0.242 57.392 57.345 -0.325 0.000 1.210 280 W CB -0.273 28.671 29.460 -0.860 0.000 1.125 280 W HN 0.350 nan 8.180 nan 0.000 0.572 281 N N -0.481 118.257 118.700 0.063 0.000 2.300 281 N HA -0.106 4.644 4.740 0.016 0.000 0.179 281 N C 1.859 177.361 175.510 -0.013 0.000 1.016 281 N CA 2.040 55.140 53.050 0.083 0.000 0.876 281 N CB -0.984 37.551 38.487 0.080 0.000 0.979 281 N HN 0.222 nan 8.380 nan 0.000 0.432 282 T N -1.777 112.737 114.554 -0.066 0.000 2.951 282 T HA 0.019 4.379 4.350 0.016 0.000 0.268 282 T C 2.084 176.677 174.700 -0.179 0.000 1.073 282 T CA 0.652 62.691 62.100 -0.101 0.000 1.134 282 T CB -0.559 68.251 68.868 -0.097 0.000 0.884 282 T HN -0.133 nan 8.240 nan 0.000 0.479 283 V N 1.547 121.333 119.914 -0.213 0.000 2.307 283 V HA -0.011 4.119 4.120 0.016 0.000 0.245 283 V C 2.749 178.425 176.094 -0.696 0.000 1.045 283 V CA 1.356 63.384 62.300 -0.454 0.000 1.024 283 V CB -0.706 30.912 31.823 -0.341 0.000 0.651 283 V HN 0.434 nan 8.190 nan 0.000 0.449 284 L N 0.094 121.101 121.223 -0.359 0.000 2.083 284 L HA -0.157 4.193 4.340 0.016 0.000 0.209 284 L C 2.734 179.498 176.870 -0.177 0.000 1.083 284 L CA 1.492 56.186 54.840 -0.243 0.000 0.752 284 L CB -0.781 41.307 42.059 0.048 0.000 0.899 284 L HN 0.368 nan 8.230 nan 0.000 0.433 285 A N -0.418 122.330 122.820 -0.119 0.000 1.908 285 A HA -0.215 4.115 4.320 0.016 0.000 0.218 285 A C 2.358 179.904 177.584 -0.064 0.000 1.181 285 A CA 2.419 54.421 52.037 -0.059 0.000 0.627 285 A CB -0.892 18.079 19.000 -0.048 0.000 0.818 285 A HN 0.385 nan 8.150 nan 0.000 0.445 286 T N -0.402 114.069 114.554 -0.138 0.000 2.777 286 T HA -0.067 4.293 4.350 0.016 0.000 0.266 286 T C 1.543 176.287 174.700 0.072 0.000 1.040 286 T CA 1.336 63.392 62.100 -0.075 0.000 1.141 286 T CB -0.382 68.392 68.868 -0.156 0.000 0.868 286 T HN 0.364 nan 8.240 nan 0.000 0.444 287 F N 1.986 121.856 119.950 -0.133 0.000 2.095 287 F HA -0.015 4.522 4.527 0.016 0.000 0.298 287 F C 2.465 178.163 175.800 -0.170 0.000 1.104 287 F CA 0.755 58.603 58.000 -0.254 0.000 1.232 287 F CB -0.922 37.523 39.000 -0.924 0.000 0.987 287 F HN 0.083 nan 8.300 nan 0.000 0.475 288 R N 0.112 120.626 120.500 0.023 0.000 2.096 288 R HA -0.179 4.171 4.340 0.016 0.000 0.235 288 R C 2.207 178.640 176.300 0.222 0.000 1.127 288 R CA 1.550 57.781 56.100 0.218 0.000 0.968 288 R CB -0.378 30.021 30.300 0.165 0.000 0.861 288 R HN 0.252 nan 8.270 nan 0.000 0.440 289 K N 1.034 121.522 120.400 0.146 0.000 2.103 289 K HA -0.064 4.265 4.320 0.016 0.000 0.204 289 K C 1.909 178.581 176.600 0.120 0.000 1.052 289 K CA 0.944 57.297 56.287 0.110 0.000 0.945 289 K CB 0.092 32.629 32.500 0.061 0.000 0.722 289 K HN 0.117 nan 8.250 nan 0.000 0.443 290 L N -0.291 121.037 121.223 0.175 0.000 2.156 290 L HA -0.067 4.283 4.340 0.016 0.000 0.208 290 L C 0.425 177.300 176.870 0.007 0.000 1.095 290 L CA 0.735 55.641 54.840 0.111 0.000 0.770 290 L CB 0.102 42.292 42.059 0.218 0.000 0.914 290 L HN 0.139 nan 8.230 nan 0.000 0.439 291 Y N -0.442 120.033 120.300 0.291 0.000 2.658 291 Y HA 0.235 4.795 4.550 0.016 0.000 0.362 291 Y C -1.570 174.499 175.900 0.281 0.000 1.017 291 Y CA -1.892 56.394 58.100 0.310 0.000 1.134 291 Y CB 0.516 39.256 38.460 0.467 0.000 1.144 291 Y HN -0.079 nan 8.280 nan 0.000 0.655 292 P HA -0.132 nan 4.420 nan 0.000 0.221 292 P C 0.814 178.206 177.300 0.154 0.000 1.145 292 P CA 1.329 64.543 63.100 0.190 0.000 0.795 292 P CB 0.514 32.281 31.700 0.111 0.000 0.775 293 S N -1.331 114.456 115.700 0.145 0.000 2.535 293 S HA 0.074 4.554 4.470 0.016 0.000 0.214 293 S C 0.952 175.562 174.600 0.017 0.000 0.980 293 S CA -0.087 58.158 58.200 0.076 0.000 0.907 293 S CB 0.061 63.300 63.200 0.066 0.000 0.790 293 S HN 0.183 nan 8.310 nan 0.000 0.510 294 K N 2.051 122.458 120.400 0.011 0.000 2.144 294 K HA 0.269 4.599 4.320 0.016 0.000 0.270 294 K C -0.695 175.624 176.600 -0.469 0.000 1.005 294 K CA -0.002 56.103 56.287 -0.304 0.000 0.932 294 K CB 0.692 32.863 32.500 -0.548 0.000 1.021 294 K HN -0.040 nan 8.250 nan 0.000 0.462 295 T N 3.655 117.868 114.554 -0.567 0.000 2.771 295 T HA 0.398 4.757 4.350 0.016 0.000 0.291 295 T C -0.943 173.351 174.700 -0.676 0.000 0.954 295 T CA -0.142 61.707 62.100 -0.419 0.000 1.045 295 T CB 0.062 68.776 68.868 -0.256 0.000 0.917 295 T HN 0.270 nan 8.240 nan 0.000 0.484 296 F N 2.339 122.248 119.950 -0.069 0.000 2.611 296 F HA 0.542 5.079 4.527 0.016 0.000 0.324 296 F C -1.938 173.844 175.800 -0.029 0.000 1.061 296 F CA -2.485 55.482 58.000 -0.055 0.000 0.954 296 F CB 0.465 39.489 39.000 0.039 0.000 1.301 296 F HN 0.348 nan 8.300 nan 0.000 0.482 297 P HA 0.300 nan 4.420 nan 0.000 0.270 297 P C -0.885 176.449 177.300 0.057 0.000 1.223 297 P CA -0.291 62.839 63.100 0.049 0.000 0.785 297 P CB 0.388 32.080 31.700 -0.013 0.000 0.923 298 A N 1.325 124.132 122.820 -0.021 0.000 2.280 298 A HA 0.203 4.533 4.320 0.016 0.000 0.268 298 A C 0.078 177.649 177.584 -0.022 0.000 1.111 298 A CA -0.313 51.721 52.037 -0.005 0.000 0.814 298 A CB -0.225 18.758 19.000 -0.030 0.000 1.093 298 A HN 0.510 nan 8.150 nan 0.000 0.498 299 D N -0.394 120.027 120.400 0.036 0.000 2.423 299 D HA 0.339 4.989 4.640 0.016 0.000 0.238 299 D C -0.177 176.170 176.300 0.078 0.000 1.142 299 D CA 0.746 54.812 54.000 0.110 0.000 0.884 299 D CB 0.097 40.960 40.800 0.106 0.000 1.199 299 D HN 0.298 nan 8.370 nan 0.000 0.438 300 F N 1.079 121.055 119.950 0.043 0.000 2.403 300 F HA 0.271 4.808 4.527 0.016 0.000 0.320 300 F C -1.282 174.534 175.800 0.027 0.000 1.176 300 F CA -1.561 56.461 58.000 0.037 0.000 1.206 300 F CB 0.087 39.130 39.000 0.070 0.000 1.235 300 F HN 0.160 nan 8.300 nan 0.000 0.565 301 P HA -0.014 nan 4.420 nan 0.000 0.272 301 P C -1.129 176.241 177.300 0.117 0.000 1.230 301 P CA -0.285 62.887 63.100 0.120 0.000 0.788 301 P CB 0.405 32.159 31.700 0.090 0.000 0.949 302 D N 1.354 121.794 120.400 0.066 0.000 2.520 302 D HA -0.088 4.562 4.640 0.016 0.000 0.243 302 D C 0.266 176.580 176.300 0.024 0.000 1.160 302 D CA 0.797 54.819 54.000 0.036 0.000 0.877 302 D CB 0.399 41.209 40.800 0.016 0.000 1.150 302 D HN 0.274 nan 8.370 nan 0.000 0.494 303 Q N 2.573 122.372 119.800 -0.003 0.000 2.198 303 Q HA 0.336 4.686 4.340 0.016 0.000 0.209 303 Q C 1.099 177.061 176.000 -0.064 0.000 0.848 303 Q CA -0.116 55.670 55.803 -0.029 0.000 0.974 303 Q CB 0.732 29.439 28.738 -0.052 0.000 1.115 303 Q HN 0.720 nan 8.270 nan 0.000 0.494 304 G N 2.448 111.212 108.800 -0.059 0.000 2.681 304 G HA2 -0.263 3.706 3.960 0.016 0.000 0.220 304 G HA3 -0.263 3.706 3.960 0.016 0.000 0.220 304 G C -0.748 174.087 174.900 -0.109 0.000 1.353 304 G CA -0.222 44.836 45.100 -0.069 0.000 0.872 304 G HN 0.356 nan 8.290 nan 0.000 0.557 305 Q N -1.015 118.719 119.800 -0.110 0.000 2.456 305 Q HA 0.634 4.984 4.340 0.016 0.000 0.284 305 Q C -1.551 174.370 176.000 -0.132 0.000 1.061 305 Q CA -0.936 54.780 55.803 -0.145 0.000 0.799 305 Q CB 2.265 30.930 28.738 -0.122 0.000 1.445 305 Q HN 0.528 nan 8.270 nan 0.000 0.411 306 D N 1.623 121.922 120.400 -0.167 0.000 2.325 306 D HA 0.197 4.847 4.640 0.016 0.000 0.251 306 D C 0.022 176.285 176.300 -0.061 0.000 1.196 306 D CA -0.077 53.857 54.000 -0.109 0.000 0.866 306 D CB 0.925 41.645 40.800 -0.134 0.000 1.101 306 D HN 0.655 nan 8.370 nan 0.000 0.476 307 L N 2.577 123.786 121.223 -0.022 0.000 2.640 307 L HA 0.076 4.426 4.340 0.016 0.000 0.230 307 L C 1.196 178.081 176.870 0.025 0.000 1.123 307 L CA -0.226 54.611 54.840 -0.005 0.000 0.900 307 L CB -0.052 41.996 42.059 -0.017 0.000 1.146 307 L HN 0.270 nan 8.230 nan 0.000 0.484 308 S N 0.038 115.767 115.700 0.048 0.000 2.614 308 S HA 0.408 4.888 4.470 0.016 0.000 0.265 308 S C -0.048 174.589 174.600 0.062 0.000 1.303 308 S CA -0.552 57.639 58.200 -0.013 0.000 1.000 308 S CB 1.564 64.677 63.200 -0.145 0.000 0.935 308 S HN 0.003 nan 8.310 nan 0.000 0.551 309 K N 0.586 120.937 120.400 -0.082 0.000 2.464 309 K HA 0.527 4.856 4.320 0.016 0.000 0.253 309 K C -1.671 174.779 176.600 -0.250 0.000 0.933 309 K CA -0.257 56.054 56.287 0.039 0.000 0.801 309 K CB 1.661 34.269 32.500 0.180 0.000 1.271 309 K HN 0.695 nan 8.250 nan 0.000 0.430 310 F N 0.447 120.257 119.950 -0.233 0.000 2.522 310 F HA 0.165 4.701 4.527 0.016 0.000 0.324 310 F C 0.734 176.435 175.800 -0.166 0.000 1.077 310 F CA -0.800 56.910 58.000 -0.483 0.000 0.944 310 F CB 1.416 39.946 39.000 -0.784 0.000 1.175 310 F HN 0.359 nan 8.300 nan 0.000 0.468 311 D N 1.459 121.845 120.400 -0.024 0.000 2.402 311 D HA 0.056 4.706 4.640 0.016 0.000 0.235 311 D C 0.788 177.253 176.300 0.275 0.000 1.226 311 D CA 0.004 54.110 54.000 0.178 0.000 0.918 311 D CB 0.494 41.351 40.800 0.094 0.000 1.043 311 D HN 0.605 nan 8.370 nan 0.000 0.506 312 T N 0.654 115.369 114.554 0.267 0.000 3.206 312 T HA 0.354 4.714 4.350 0.016 0.000 0.253 312 T C 1.699 176.517 174.700 0.197 0.000 1.042 312 T CA 0.092 62.370 62.100 0.297 0.000 0.931 312 T CB 0.410 69.533 68.868 0.425 0.000 1.029 312 T HN 0.222 nan 8.240 nan 0.000 0.564 313 A N 3.792 126.703 122.820 0.152 0.000 1.869 313 A HA -0.043 4.286 4.320 0.016 0.000 0.218 313 A C 0.660 178.271 177.584 0.045 0.000 1.203 313 A CA 1.628 53.719 52.037 0.089 0.000 0.638 313 A CB -1.636 17.412 19.000 0.081 0.000 0.831 313 A HN 0.556 nan 8.150 nan 0.000 0.450 314 P HA -0.102 nan 4.420 nan 0.000 0.217 314 P C 1.543 178.831 177.300 -0.020 0.000 1.150 314 P CA 1.862 64.965 63.100 0.005 0.000 0.832 314 P CB -0.254 31.445 31.700 -0.000 0.000 0.787 315 S N 0.781 116.485 115.700 0.006 0.000 2.353 315 S HA -0.108 4.372 4.470 0.016 0.000 0.222 315 S C 2.150 176.612 174.600 -0.230 0.000 1.035 315 S CA 1.229 59.394 58.200 -0.058 0.000 1.025 315 S CB -1.248 62.030 63.200 0.130 0.000 0.902 315 S HN 0.142 nan 8.310 nan 0.000 0.440 316 L N 1.217 122.321 121.223 -0.200 0.000 2.083 316 L HA -0.127 4.223 4.340 0.016 0.000 0.209 316 L C 2.579 179.351 176.870 -0.163 0.000 1.083 316 L CA 1.221 55.908 54.840 -0.255 0.000 0.752 316 L CB -0.626 41.353 42.059 -0.133 0.000 0.899 316 L HN 0.344 nan 8.230 nan 0.000 0.433 317 E N 0.381 120.524 120.200 -0.094 0.000 2.077 317 E HA -0.212 4.147 4.350 0.016 0.000 0.193 317 E C 2.286 178.841 176.600 -0.076 0.000 0.989 317 E CA 1.216 57.578 56.400 -0.064 0.000 0.800 317 E CB -0.074 29.605 29.700 -0.034 0.000 0.746 317 E HN 0.459 nan 8.360 nan 0.000 0.452 318 I N 0.888 121.403 120.570 -0.092 0.000 2.142 318 I HA -0.290 3.889 4.170 0.016 0.000 0.240 318 I C 2.321 178.373 176.117 -0.108 0.000 1.078 318 I CA 1.022 62.268 61.300 -0.090 0.000 1.343 318 I CB -0.232 37.713 38.000 -0.093 0.000 1.046 318 I HN 0.119 nan 8.210 nan 0.000 0.405 319 L N 0.568 121.689 121.223 -0.171 0.000 2.042 319 L HA -0.266 4.083 4.340 0.016 0.000 0.210 319 L C 2.647 179.449 176.870 -0.114 0.000 1.076 319 L CA 1.556 56.291 54.840 -0.176 0.000 0.749 319 L CB -0.662 41.207 42.059 -0.318 0.000 0.893 319 L HN 0.257 nan 8.230 nan 0.000 0.432 320 K N -0.063 120.272 120.400 -0.110 0.000 2.025 320 K HA -0.142 4.187 4.320 0.016 0.000 0.207 320 K C 2.253 178.831 176.600 -0.038 0.000 1.049 320 K CA 1.617 57.864 56.287 -0.066 0.000 0.933 320 K CB 0.031 32.495 32.500 -0.060 0.000 0.714 320 K HN 0.123 nan 8.250 nan 0.000 0.438 321 S N 1.208 116.885 115.700 -0.038 0.000 2.400 321 S HA -0.077 4.402 4.470 0.016 0.000 0.232 321 S C 1.606 176.205 174.600 -0.003 0.000 1.025 321 S CA 1.000 59.189 58.200 -0.018 0.000 0.993 321 S CB -0.095 63.093 63.200 -0.020 0.000 0.808 321 S HN 0.298 nan 8.310 nan 0.000 0.478 322 L N 0.548 121.765 121.223 -0.010 0.000 2.591 322 L HA 0.207 4.557 4.340 0.016 0.000 0.228 322 L C 1.570 178.470 176.870 0.050 0.000 1.133 322 L CA 0.326 55.179 54.840 0.023 0.000 0.880 322 L CB -0.472 41.582 42.059 -0.009 0.000 1.033 322 L HN 0.486 nan 8.230 nan 0.000 0.450 323 G N 0.795 109.608 108.800 0.022 0.000 2.136 323 G HA2 -0.251 3.719 3.960 0.016 0.000 0.242 323 G HA3 -0.251 3.719 3.960 0.016 0.000 0.242 323 G C 0.336 175.249 174.900 0.022 0.000 0.989 323 G CA -0.275 44.840 45.100 0.025 0.000 0.682 323 G HN 0.283 nan 8.290 nan 0.000 0.522 324 R N 0.185 120.687 120.500 0.004 0.000 2.782 324 R HA 0.255 4.604 4.340 0.016 0.000 0.293 324 R C -2.567 173.705 176.300 -0.046 0.000 1.333 324 R CA -1.356 54.745 56.100 0.000 0.000 1.479 324 R CB 0.943 31.255 30.300 0.021 0.000 1.306 324 R HN 0.403 nan 8.270 nan 0.000 0.654 325 P HA 0.075 nan 4.420 nan 0.000 0.267 325 P C 0.460 177.703 177.300 -0.094 0.000 1.200 325 P CA 0.830 63.878 63.100 -0.086 0.000 0.772 325 P CB 0.800 32.470 31.700 -0.049 0.000 0.855 326 G N 1.779 110.476 108.800 -0.173 0.000 2.755 326 G HA2 -0.176 3.794 3.960 0.016 0.000 0.686 326 G HA3 -0.176 3.794 3.960 0.016 0.000 0.686 326 G C -1.196 173.618 174.900 -0.144 0.000 1.427 326 G CA -0.771 44.244 45.100 -0.142 0.000 0.873 326 G HN 0.444 nan 8.290 nan 0.000 0.580 327 W N 0.780 122.108 121.300 0.047 0.000 2.316 327 W HA 0.613 5.282 4.660 0.015 0.000 0.321 327 W C 1.173 177.744 176.519 0.087 0.000 1.203 327 W CA -0.705 56.670 57.345 0.050 0.000 1.214 327 W CB 0.750 30.227 29.460 0.028 0.000 1.169 327 W HN 0.750 nan 8.180 nan 0.000 0.561 328 R N 2.282 122.997 120.500 0.358 0.000 2.590 328 R HA 0.146 4.495 4.340 0.016 0.000 0.274 328 R C 0.615 177.106 176.300 0.319 0.000 1.061 328 R CA -0.154 56.103 56.100 0.262 0.000 1.081 328 R CB 0.546 30.975 30.300 0.216 0.000 0.984 328 R HN 0.635 nan 8.270 nan 0.000 0.448 329 S N 3.728 119.557 115.700 0.216 0.000 2.576 329 S HA -0.030 4.450 4.470 0.016 0.000 0.272 329 S C 1.401 176.016 174.600 0.025 0.000 1.352 329 S CA -0.584 57.715 58.200 0.165 0.000 1.021 329 S CB 0.735 63.982 63.200 0.078 0.000 0.887 329 S HN 0.801 nan 8.310 nan 0.000 0.542 330 I N 0.446 120.859 120.570 -0.261 0.000 2.394 330 I HA -0.135 4.044 4.170 0.016 0.000 0.251 330 I C 2.560 178.474 176.117 -0.338 0.000 1.136 330 I CA 1.685 62.548 61.300 -0.729 0.000 1.425 330 I CB -0.283 37.081 38.000 -1.060 0.000 1.079 330 I HN 1.022 nan 8.210 nan 0.000 0.425 331 E N 0.541 120.635 120.200 -0.177 0.000 2.072 331 E HA -0.249 4.111 4.350 0.016 0.000 0.191 331 E C 1.931 178.508 176.600 -0.038 0.000 0.985 331 E CA 1.093 57.439 56.400 -0.091 0.000 0.801 331 E CB 0.049 29.721 29.700 -0.047 0.000 0.750 331 E HN 0.413 nan 8.360 nan 0.000 0.452 332 E N 0.281 120.474 120.200 -0.012 0.000 2.150 332 E HA -0.086 4.274 4.350 0.016 0.000 0.193 332 E C 2.222 178.841 176.600 0.031 0.000 0.985 332 E CA 0.792 57.208 56.400 0.025 0.000 0.814 332 E CB -0.048 29.683 29.700 0.053 0.000 0.752 332 E HN 0.168 nan 8.360 nan 0.000 0.466 333 S N 0.953 116.660 115.700 0.012 0.000 2.355 333 S HA -0.044 4.436 4.470 0.016 0.000 0.222 333 S C 2.128 176.732 174.600 0.006 0.000 1.031 333 S CA 0.667 58.885 58.200 0.029 0.000 0.993 333 S CB -0.127 63.099 63.200 0.044 0.000 0.859 333 S HN 0.213 nan 8.310 nan 0.000 0.453 334 I N 1.380 121.927 120.570 -0.039 0.000 2.394 334 I HA -0.149 4.031 4.170 0.016 0.000 0.251 334 I C 2.476 178.623 176.117 0.050 0.000 1.136 334 I CA 1.008 62.317 61.300 0.014 0.000 1.425 334 I CB -0.222 37.782 38.000 0.005 0.000 1.079 334 I HN 0.244 nan 8.210 nan 0.000 0.425 335 K N 0.948 121.372 120.400 0.041 0.000 2.148 335 K HA -0.199 4.130 4.320 0.016 0.000 0.204 335 K C 1.524 178.149 176.600 0.041 0.000 1.050 335 K CA 1.479 57.795 56.287 0.048 0.000 0.942 335 K CB 0.051 32.574 32.500 0.038 0.000 0.724 335 K HN 0.218 nan 8.250 nan 0.000 0.446 336 D N 0.882 121.311 120.400 0.048 0.000 2.144 336 D HA -0.166 4.484 4.640 0.016 0.000 0.199 336 D C 1.821 178.150 176.300 0.048 0.000 0.984 336 D CA 0.809 54.848 54.000 0.065 0.000 0.834 336 D CB -0.032 40.816 40.800 0.081 0.000 0.955 336 D HN 0.188 nan 8.370 nan 0.000 0.465 337 L N 0.620 121.857 121.223 0.023 0.000 2.049 337 L HA -0.077 4.273 4.340 0.016 0.000 0.203 337 L C 2.048 178.851 176.870 -0.112 0.000 1.074 337 L CA 1.332 56.160 54.840 -0.020 0.000 0.749 337 L CB -0.328 41.728 42.059 -0.006 0.000 0.907 337 L HN 0.031 nan 8.230 nan 0.000 0.439 338 V N -2.726 117.082 119.914 -0.178 0.000 3.660 338 V HA 0.599 4.728 4.120 0.016 0.000 0.276 338 V C 1.190 177.209 176.094 -0.126 0.000 1.317 338 V CA 0.200 62.239 62.300 -0.435 0.000 1.097 338 V CB -0.982 30.211 31.823 -1.050 0.000 0.863 338 V HN 0.713 nan 8.190 nan 0.000 0.438 339 G N 1.389 110.199 108.800 0.016 0.000 2.562 339 G HA2 -0.041 3.929 3.960 0.016 0.000 0.250 339 G HA3 -0.041 3.929 3.960 0.016 0.000 0.250 339 G C -0.052 174.909 174.900 0.102 0.000 1.269 339 G CA 0.612 45.763 45.100 0.085 0.000 0.919 339 G HN 2.137 nan 8.290 nan 0.000 0.574 340 S N -1.590 114.073 115.700 -0.063 0.000 2.588 340 S HA 0.598 5.077 4.470 0.016 0.000 0.269 340 S C -0.677 173.498 174.600 -0.708 0.000 1.157 340 S CA 0.451 58.358 58.200 -0.488 0.000 0.824 340 S CB 2.056 65.124 63.200 -0.220 0.000 1.126 340 S HN 1.317 nan 8.310 nan 0.000 0.464 341 E N 0.975 120.581 120.200 -0.990 0.000 1.881 341 E HA 0.379 4.739 4.350 0.016 0.000 0.264 341 E C -0.497 175.989 176.600 -0.191 0.000 1.243 341 E CA 0.216 56.327 56.400 -0.481 0.000 0.965 341 E CB -0.036 29.484 29.700 -0.299 0.000 1.055 341 E HN 0.603 nan 8.360 nan 0.000 0.412 342 T N 1.777 116.270 114.554 -0.102 0.000 2.816 342 T HA 0.793 5.152 4.350 0.016 0.000 0.299 342 T C -1.738 172.956 174.700 -0.011 0.000 1.230 342 T CA 0.099 62.170 62.100 -0.048 0.000 1.007 342 T CB 1.579 70.417 68.868 -0.049 0.000 1.289 342 T HN 0.490 nan 8.240 nan 0.000 0.508 343 A N 0.000 122.818 122.820 -0.004 0.000 2.254 343 A HA 0.000 4.330 4.320 0.016 0.000 0.244 343 A CA 0.000 52.041 52.037 0.006 0.000 0.836 343 A CB 0.000 19.007 19.000 0.011 0.000 0.831 343 A HN 0.000 nan 8.150 nan 0.000 0.486