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 3gkf_1_P DATA FIRST_RESID 10 DATA SEQUENCE GKDFRTDQPQ KNIPFTLKGC GALDWGMQSR LSRIFNPKTG KTVMLAFDHG DATA SEQUENCE YFQGPTTGLE RIDINIAPLF EHADVLMCTR GILRSVVPPA TNRPVVLRAS DATA SEQUENCE GANSILAELS NEAVALSMDD AVRLNSCAVA AQVYIGSEYE HQSIKNIIQL DATA SEQUENCE VDAGMKVGMP TMAVTGVXXX XXRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE K 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 10 G C 0.000 174.917 174.900 0.028 0.000 0.946 10 G CA 0.000 45.119 45.100 0.032 0.000 0.502 11 K N 0.682 121.118 120.400 0.061 0.000 2.164 11 K HA 0.504 4.824 4.320 0.001 0.000 0.258 11 K C -1.625 175.007 176.600 0.053 0.000 0.951 11 K CA -0.772 55.531 56.287 0.025 0.000 0.844 11 K CB 1.970 34.522 32.500 0.086 0.000 1.099 11 K HN 0.054 nan 8.250 nan 0.000 0.435 12 D N 2.499 122.854 120.400 -0.075 0.000 2.440 12 D HA 0.198 4.838 4.640 0.001 0.000 0.239 12 D C -0.452 175.783 176.300 -0.110 0.000 1.084 12 D CA -0.446 53.551 54.000 -0.006 0.000 0.843 12 D CB 0.480 41.275 40.800 -0.009 0.000 1.097 12 D HN 0.360 nan 8.370 nan 0.000 0.531 13 F N 2.046 121.997 119.950 0.002 0.000 2.765 13 F HA 0.191 4.719 4.527 0.001 0.000 0.302 13 F C 1.363 177.165 175.800 0.003 0.000 1.111 13 F CA -0.484 57.517 58.000 0.002 0.000 1.359 13 F CB 0.034 39.035 39.000 0.001 0.000 1.097 13 F HN 0.317 nan 8.300 nan 0.000 0.577 14 R N 1.366 121.951 120.500 0.141 0.000 3.188 14 R HA -0.227 4.113 4.340 0.001 0.000 0.247 14 R C 0.677 177.033 176.300 0.095 0.000 0.918 14 R CA 0.842 56.994 56.100 0.086 0.000 0.629 14 R CB -2.107 28.222 30.300 0.047 0.000 1.087 14 R HN 0.425 nan 8.270 nan 0.000 0.462 15 T N -2.157 112.458 114.554 0.102 0.000 2.962 15 T HA -0.166 4.185 4.350 0.001 0.000 0.270 15 T C 1.247 175.974 174.700 0.045 0.000 1.088 15 T CA 0.981 63.123 62.100 0.070 0.000 1.127 15 T CB -0.237 68.659 68.868 0.046 0.000 0.883 15 T HN 0.631 nan 8.240 nan 0.000 0.493 16 D N 0.677 121.102 120.400 0.041 0.000 2.348 16 D HA -0.067 4.574 4.640 0.001 0.000 0.216 16 D C 0.921 177.237 176.300 0.027 0.000 0.970 16 D CA 0.401 54.419 54.000 0.029 0.000 0.889 16 D CB -0.164 40.652 40.800 0.025 0.000 0.912 16 D HN 0.421 nan 8.370 nan 0.000 0.524 17 Q N 1.178 120.998 119.800 0.033 0.000 2.339 17 Q HA 0.333 4.673 4.340 0.001 0.000 0.268 17 Q C -2.650 173.370 176.000 0.033 0.000 1.027 17 Q CA -1.886 53.934 55.803 0.029 0.000 0.759 17 Q CB 2.519 31.274 28.738 0.027 0.000 1.244 17 Q HN 0.038 nan 8.270 nan 0.000 0.464 18 P HA 0.078 nan 4.420 nan 0.000 0.290 18 P C -1.102 176.216 177.300 0.028 0.000 1.276 18 P CA -0.501 62.617 63.100 0.029 0.000 0.808 18 P CB 1.104 32.818 31.700 0.023 0.000 0.966 19 Q N 2.687 122.506 119.800 0.032 0.000 2.286 19 Q HA 0.046 4.387 4.340 0.001 0.000 0.290 19 Q C -0.751 175.266 176.000 0.028 0.000 1.049 19 Q CA 0.575 56.396 55.803 0.031 0.000 0.923 19 Q CB 0.401 29.160 28.738 0.034 0.000 1.183 19 Q HN 0.331 nan 8.270 nan 0.000 0.383 20 K N 3.160 123.577 120.400 0.029 0.000 2.422 20 K HA 0.358 4.679 4.320 0.001 0.000 0.251 20 K C -1.259 175.361 176.600 0.033 0.000 0.933 20 K CA -0.865 55.439 56.287 0.028 0.000 0.798 20 K CB 1.280 33.794 32.500 0.024 0.000 1.238 20 K HN 0.606 nan 8.250 nan 0.000 0.428 21 N N 2.507 121.227 118.700 0.034 0.000 2.458 21 N HA 0.212 4.952 4.740 0.001 0.000 0.270 21 N C -0.723 174.814 175.510 0.046 0.000 1.102 21 N CA -0.218 52.857 53.050 0.042 0.000 0.967 21 N CB 0.456 38.967 38.487 0.040 0.000 1.078 21 N HN 0.406 nan 8.380 nan 0.000 0.471 22 I N 4.031 124.635 120.570 0.057 0.000 2.517 22 I HA 0.114 4.285 4.170 0.001 0.000 0.285 22 I C -1.509 174.653 176.117 0.075 0.000 1.106 22 I CA -1.187 60.149 61.300 0.060 0.000 1.402 22 I CB 0.044 38.086 38.000 0.069 0.000 1.399 22 I HN 0.375 nan 8.210 nan 0.000 0.535 23 P HA 0.053 nan 4.420 nan 0.000 0.269 23 P C -0.947 176.421 177.300 0.114 0.000 1.209 23 P CA -0.147 62.994 63.100 0.069 0.000 0.776 23 P CB 0.313 32.028 31.700 0.025 0.000 0.876 24 F N 1.936 121.860 119.950 -0.044 0.000 2.388 24 F HA 0.256 4.783 4.527 0.001 0.000 0.358 24 F C 1.247 177.005 175.800 -0.070 0.000 1.122 24 F CA -0.228 57.734 58.000 -0.065 0.000 1.056 24 F CB 0.974 39.926 39.000 -0.081 0.000 1.155 24 F HN 0.302 nan 8.300 nan 0.000 0.461 25 T N 2.862 117.146 114.554 -0.451 0.000 3.037 25 T HA 0.112 4.462 4.350 0.001 0.000 0.251 25 T C 0.669 175.160 174.700 -0.349 0.000 1.079 25 T CA -0.200 61.722 62.100 -0.296 0.000 1.067 25 T CB -0.197 68.535 68.868 -0.226 0.000 0.948 25 T HN 0.365 nan 8.240 nan 0.000 0.496 26 L N 3.023 123.884 121.223 -0.604 0.000 2.615 26 L HA 0.122 4.462 4.340 0.001 0.000 0.284 26 L C 0.584 177.300 176.870 -0.256 0.000 1.237 26 L CA 0.017 54.581 54.840 -0.459 0.000 0.905 26 L CB -0.087 41.656 42.059 -0.527 0.000 1.149 26 L HN 0.221 nan 8.230 nan 0.000 0.499 27 K N 4.822 125.069 120.400 -0.255 0.000 2.419 27 K HA 0.244 4.564 4.320 0.001 0.000 0.282 27 K C 1.029 177.547 176.600 -0.138 0.000 1.056 27 K CA 0.824 57.003 56.287 -0.179 0.000 1.035 27 K CB -0.300 32.088 32.500 -0.187 0.000 0.921 27 K HN 0.975 nan 8.250 nan 0.000 0.472 28 G N 3.112 111.862 108.800 -0.083 0.000 2.159 28 G HA2 -0.271 3.689 3.960 0.001 0.000 0.256 28 G HA3 -0.271 3.689 3.960 0.001 0.000 0.256 28 G C 0.376 175.258 174.900 -0.029 0.000 0.977 28 G CA 0.195 45.260 45.100 -0.058 0.000 0.652 28 G HN 0.674 nan 8.290 nan 0.000 0.531 29 C N 1.111 120.417 119.300 0.010 0.000 2.647 29 C HA 0.603 5.063 4.460 0.001 0.000 0.296 29 C C 2.277 177.364 174.990 0.162 0.000 1.403 29 C CA 0.136 59.203 59.018 0.081 0.000 1.781 29 C CB -0.463 27.374 27.740 0.162 0.000 2.464 29 C HN 0.742 nan 8.230 nan 0.000 0.559 30 G N 0.390 109.255 108.800 0.109 0.000 2.813 30 G HA2 0.275 4.235 3.960 0.001 0.000 0.209 30 G HA3 0.275 4.235 3.960 0.001 0.000 0.209 30 G C 0.991 175.904 174.900 0.022 0.000 1.150 30 G CA 0.903 46.071 45.100 0.114 0.000 0.785 30 G HN 0.618 nan 8.290 nan 0.000 0.535 31 A N 0.353 123.166 122.820 -0.011 0.000 2.749 31 A HA 0.686 5.006 4.320 0.001 0.000 0.299 31 A C 0.063 177.615 177.584 -0.053 0.000 1.105 31 A CA -0.401 51.619 52.037 -0.029 0.000 0.987 31 A CB -0.001 18.988 19.000 -0.019 0.000 1.180 31 A HN 0.201 nan 8.150 nan 0.000 0.528 32 L N -0.344 120.819 121.223 -0.100 0.000 2.330 32 L HA 0.424 4.764 4.340 0.001 0.000 0.271 32 L C 0.038 176.831 176.870 -0.128 0.000 1.013 32 L CA -1.053 53.719 54.840 -0.113 0.000 0.816 32 L CB 1.508 43.483 42.059 -0.140 0.000 1.287 32 L HN 0.338 nan 8.230 nan 0.000 0.435 33 D N 0.111 120.468 120.400 -0.072 0.000 2.362 33 D HA -0.115 4.526 4.640 0.001 0.000 0.238 33 D C 0.674 176.958 176.300 -0.027 0.000 1.212 33 D CA 0.303 54.291 54.000 -0.020 0.000 0.902 33 D CB 0.828 41.638 40.800 0.017 0.000 1.180 33 D HN 0.438 nan 8.370 nan 0.000 0.445 34 W N 2.042 123.267 121.300 -0.125 0.000 2.318 34 W HA -0.135 4.526 4.660 0.001 0.000 0.313 34 W C 2.147 178.592 176.519 -0.123 0.000 1.221 34 W CA 1.932 59.195 57.345 -0.138 0.000 1.266 34 W CB -0.521 28.885 29.460 -0.090 0.000 1.150 34 W HN 0.560 nan 8.180 nan 0.000 0.496 35 G N 0.188 109.219 108.800 0.385 0.000 2.418 35 G HA2 -0.345 3.615 3.960 0.001 0.000 0.217 35 G HA3 -0.345 3.615 3.960 0.001 0.000 0.217 35 G C 1.430 176.323 174.900 -0.011 0.000 1.158 35 G CA 1.180 46.446 45.100 0.278 0.000 0.771 35 G HN 0.403 nan 8.290 nan 0.000 0.545 36 M N -0.106 119.461 119.600 -0.056 0.000 2.156 36 M HA 0.004 4.485 4.480 0.001 0.000 0.264 36 M C 2.690 178.881 176.300 -0.182 0.000 1.067 36 M CA 1.389 56.635 55.300 -0.090 0.000 1.131 36 M CB -0.091 32.464 32.600 -0.074 0.000 1.368 36 M HN 0.226 nan 8.290 nan 0.000 0.416 37 Q N -0.871 118.717 119.800 -0.354 0.000 2.170 37 Q HA -0.183 4.158 4.340 0.001 0.000 0.203 37 Q C 2.193 177.925 176.000 -0.447 0.000 0.976 37 Q CA 1.800 57.255 55.803 -0.579 0.000 0.858 37 Q CB -0.243 27.808 28.738 -1.144 0.000 0.907 37 Q HN 0.585 nan 8.270 nan 0.000 0.433 38 S N 0.365 115.723 115.700 -0.570 0.000 2.368 38 S HA -0.132 4.338 4.470 0.001 0.000 0.224 38 S C 1.852 176.347 174.600 -0.175 0.000 1.029 38 S CA 0.996 58.886 58.200 -0.518 0.000 0.988 38 S CB 0.053 62.835 63.200 -0.697 0.000 0.838 38 S HN 0.267 nan 8.310 nan 0.000 0.462 39 R N 0.282 120.720 120.500 -0.102 0.000 2.081 39 R HA 0.054 4.395 4.340 0.001 0.000 0.235 39 R C 2.348 178.661 176.300 0.022 0.000 1.131 39 R CA 1.498 57.584 56.100 -0.024 0.000 0.960 39 R CB -0.451 29.843 30.300 -0.011 0.000 0.856 39 R HN 0.406 nan 8.270 nan 0.000 0.436 40 L N -0.047 121.207 121.223 0.052 0.000 2.131 40 L HA -0.164 4.176 4.340 0.001 0.000 0.210 40 L C 2.243 179.252 176.870 0.232 0.000 1.092 40 L CA 1.059 56.008 54.840 0.183 0.000 0.759 40 L CB -0.274 41.900 42.059 0.191 0.000 0.903 40 L HN 0.156 nan 8.230 nan 0.000 0.435 41 S N -0.733 115.060 115.700 0.155 0.000 2.423 41 S HA -0.080 4.390 4.470 0.001 0.000 0.231 41 S C 2.022 176.669 174.600 0.078 0.000 1.014 41 S CA 0.771 59.053 58.200 0.138 0.000 0.965 41 S CB -0.103 63.158 63.200 0.102 0.000 0.785 41 S HN 0.345 nan 8.310 nan 0.000 0.495 42 R N 0.577 121.104 120.500 0.044 0.000 2.075 42 R HA 0.036 4.376 4.340 0.001 0.000 0.232 42 R C 2.062 178.359 176.300 -0.003 0.000 1.126 42 R CA 1.159 57.270 56.100 0.018 0.000 0.963 42 R CB -0.383 29.919 30.300 0.004 0.000 0.858 42 R HN 0.422 nan 8.270 nan 0.000 0.435 43 I N -0.375 120.188 120.570 -0.012 0.000 2.235 43 I HA -0.127 4.043 4.170 0.001 0.000 0.241 43 I C 0.364 176.312 176.117 -0.282 0.000 1.085 43 I CA 0.868 62.068 61.300 -0.168 0.000 1.378 43 I CB -0.041 37.829 38.000 -0.216 0.000 1.076 43 I HN -0.086 nan 8.210 nan 0.000 0.415 44 F N 1.989 121.928 119.950 -0.018 0.000 2.405 44 F HA 0.237 4.764 4.527 0.001 0.000 0.355 44 F C 0.747 176.503 175.800 -0.072 0.000 1.121 44 F CA -0.768 57.202 58.000 -0.050 0.000 1.112 44 F CB 0.170 39.127 39.000 -0.073 0.000 1.126 44 F HN 0.007 nan 8.300 nan 0.000 0.481 45 N N 5.483 124.210 118.700 0.045 0.000 2.411 45 N HA -0.007 4.733 4.740 0.001 0.000 0.261 45 N C -1.894 173.589 175.510 -0.045 0.000 1.248 45 N CA -0.993 52.046 53.050 -0.018 0.000 0.885 45 N CB 1.338 39.758 38.487 -0.111 0.000 1.062 45 N HN 0.225 nan 8.380 nan 0.000 0.471 46 P HA -0.089 nan 4.420 nan 0.000 0.216 46 P C 1.091 178.330 177.300 -0.102 0.000 1.153 46 P CA 1.249 64.293 63.100 -0.093 0.000 0.848 46 P CB 0.341 32.011 31.700 -0.050 0.000 0.787 47 K N -0.463 119.896 120.400 -0.069 0.000 2.002 47 K HA -0.092 4.228 4.320 0.001 0.000 0.209 47 K C 2.086 178.630 176.600 -0.094 0.000 1.048 47 K CA 2.324 58.574 56.287 -0.062 0.000 0.930 47 K CB -1.596 30.890 32.500 -0.024 0.000 0.714 47 K HN 0.310 nan 8.250 nan 0.000 0.438 48 T N -2.967 111.501 114.554 -0.143 0.000 3.044 48 T HA 0.181 4.531 4.350 0.001 0.000 0.250 48 T C 1.213 175.811 174.700 -0.171 0.000 1.081 48 T CA 0.775 62.766 62.100 -0.182 0.000 1.040 48 T CB 0.229 68.907 68.868 -0.318 0.000 0.962 48 T HN 0.363 nan 8.240 nan 0.000 0.506 49 G N 1.331 110.043 108.800 -0.147 0.000 2.249 49 G HA2 -0.238 3.723 3.960 0.001 0.000 0.273 49 G HA3 -0.238 3.723 3.960 0.001 0.000 0.273 49 G C -0.168 174.734 174.900 0.003 0.000 1.036 49 G CA 0.604 45.641 45.100 -0.106 0.000 0.824 49 G HN 0.752 nan 8.290 nan 0.000 0.504 50 K N -1.445 118.945 120.400 -0.018 0.000 2.495 50 K HA 0.802 5.122 4.320 0.001 0.000 0.268 50 K C -0.684 175.914 176.600 -0.002 0.000 1.008 50 K CA -0.584 55.736 56.287 0.055 0.000 0.882 50 K CB 2.224 34.663 32.500 -0.103 0.000 1.443 50 K HN 0.106 nan 8.250 nan 0.000 0.447 51 T N 0.212 114.785 114.554 0.032 0.000 2.916 51 T HA 0.444 4.794 4.350 0.001 0.000 0.305 51 T C -1.711 173.022 174.700 0.054 0.000 1.119 51 T CA -0.575 61.509 62.100 -0.027 0.000 1.008 51 T CB 1.347 69.939 68.868 -0.460 0.000 1.129 51 T HN 0.175 nan 8.240 nan 0.000 0.480 52 V N 5.592 125.544 119.914 0.063 0.000 2.328 52 V HA 0.511 4.631 4.120 0.001 0.000 0.278 52 V C 0.102 176.198 176.094 0.003 0.000 1.021 52 V CA -0.664 61.646 62.300 0.017 0.000 0.838 52 V CB 1.210 33.015 31.823 -0.030 0.000 0.999 52 V HN 0.869 nan 8.190 nan 0.000 0.447 53 M N 6.282 125.888 119.600 0.010 0.000 2.205 53 M HA 0.584 5.064 4.480 0.001 0.000 0.344 53 M C -1.512 174.848 176.300 0.100 0.000 1.085 53 M CA -0.902 54.410 55.300 0.019 0.000 1.001 53 M CB 1.544 34.127 32.600 -0.027 0.000 1.626 53 M HN 0.571 nan 8.290 nan 0.000 0.442 54 L N 5.804 127.121 121.223 0.156 0.000 2.272 54 L HA 0.653 4.994 4.340 0.001 0.000 0.284 54 L C -0.907 176.166 176.870 0.338 0.000 1.045 54 L CA 0.050 55.057 54.840 0.277 0.000 0.842 54 L CB 0.758 43.017 42.059 0.333 0.000 1.224 54 L HN 0.758 nan 8.230 nan 0.000 0.430 55 A N 5.335 128.327 122.820 0.286 0.000 2.260 55 A HA 0.621 4.942 4.320 0.001 0.000 0.308 55 A C -0.484 177.254 177.584 0.258 0.000 1.254 55 A CA -0.478 51.641 52.037 0.136 0.000 0.874 55 A CB -0.148 18.887 19.000 0.058 0.000 1.153 55 A HN 0.741 nan 8.150 nan 0.000 0.527 56 F N 1.316 121.254 119.950 -0.019 0.000 2.761 56 F HA 0.305 4.832 4.527 0.000 0.000 0.367 56 F C 0.347 176.142 175.800 -0.009 0.000 1.386 56 F CA -0.906 57.062 58.000 -0.053 0.000 1.177 56 F CB 0.524 39.443 39.000 -0.134 0.000 1.092 56 F HN 0.464 nan 8.300 nan 0.000 0.517 57 D N -0.979 119.277 120.400 -0.240 0.000 2.349 57 D HA -0.091 4.550 4.640 0.001 0.000 0.214 57 D C 1.228 177.610 176.300 0.137 0.000 1.063 57 D CA 0.124 54.062 54.000 -0.103 0.000 0.847 57 D CB -0.657 40.062 40.800 -0.135 0.000 0.933 57 D HN 0.507 nan 8.370 nan 0.000 0.513 58 H N 1.228 120.424 119.070 0.210 0.000 2.456 58 H HA -0.034 4.523 4.556 0.001 0.000 0.296 58 H C 2.235 177.545 175.328 -0.031 0.000 1.079 58 H CA 1.243 57.381 56.048 0.150 0.000 1.322 58 H CB -0.416 29.393 29.762 0.078 0.000 1.388 58 H HN 0.335 nan 8.280 nan 0.000 0.538 59 G N 1.706 110.602 108.800 0.160 0.000 2.532 59 G HA2 -0.347 3.613 3.960 0.001 0.000 0.222 59 G HA3 -0.347 3.613 3.960 0.001 0.000 0.222 59 G C 1.561 176.520 174.900 0.099 0.000 1.102 59 G CA 1.155 46.302 45.100 0.078 0.000 0.742 59 G HN 0.663 nan 8.290 nan 0.000 0.577 60 Y N 0.739 121.139 120.300 0.168 0.000 2.293 60 Y HA 0.104 4.654 4.550 0.001 0.000 0.291 60 Y C 1.881 177.962 175.900 0.302 0.000 1.137 60 Y CA 1.056 59.278 58.100 0.204 0.000 1.202 60 Y CB -0.548 38.016 38.460 0.174 0.000 0.990 60 Y HN 0.323 nan 8.280 nan 0.000 0.537 61 F N -1.860 117.851 119.950 -0.398 0.000 2.798 61 F HA 0.467 4.994 4.527 0.001 0.000 0.328 61 F C 1.290 177.008 175.800 -0.137 0.000 1.098 61 F CA -0.438 57.413 58.000 -0.249 0.000 1.172 61 F CB -0.012 38.758 39.000 -0.383 0.000 1.072 61 F HN -0.037 nan 8.300 nan 0.000 0.555 62 Q N 1.427 120.818 119.800 -0.682 0.000 2.280 62 Q HA 0.375 4.715 4.340 0.001 0.000 0.228 62 Q C 1.211 177.067 176.000 -0.240 0.000 0.857 62 Q CA 0.295 55.742 55.803 -0.593 0.000 0.939 62 Q CB 1.305 29.591 28.738 -0.753 0.000 1.114 62 Q HN 0.604 nan 8.270 nan 0.000 0.514 63 G N 2.172 110.894 108.800 -0.131 0.000 2.598 63 G HA2 -0.242 3.719 3.960 0.001 0.000 0.244 63 G HA3 -0.242 3.719 3.960 0.001 0.000 0.244 63 G C -2.521 172.357 174.900 -0.038 0.000 1.302 63 G CA -0.701 44.368 45.100 -0.052 0.000 0.903 63 G HN 0.111 nan 8.290 nan 0.000 0.575 64 P HA 0.349 nan 4.420 nan 0.000 0.244 64 P C 0.468 177.761 177.300 -0.012 0.000 1.769 64 P CA 0.080 63.179 63.100 -0.002 0.000 1.102 64 P CB 0.249 31.951 31.700 0.003 0.000 1.937 65 T N 1.672 116.214 114.554 -0.020 0.000 2.855 65 T HA 0.052 4.402 4.350 0.001 0.000 0.322 65 T C 0.573 175.285 174.700 0.021 0.000 1.088 65 T CA 0.427 62.516 62.100 -0.019 0.000 1.104 65 T CB -0.031 68.817 68.868 -0.034 0.000 0.996 65 T HN 0.236 nan 8.240 nan 0.000 0.549 66 T N 2.536 117.105 114.554 0.025 0.000 2.871 66 T HA 0.373 4.724 4.350 0.001 0.000 0.296 66 T C 1.529 176.298 174.700 0.116 0.000 0.998 66 T CA 0.483 62.609 62.100 0.045 0.000 1.162 66 T CB 0.182 69.063 68.868 0.021 0.000 0.947 66 T HN 0.972 nan 8.240 nan 0.000 0.536 67 G N 2.519 111.385 108.800 0.111 0.000 2.253 67 G HA2 -0.251 3.710 3.960 0.001 0.000 0.251 67 G HA3 -0.251 3.710 3.960 0.001 0.000 0.251 67 G C 0.576 175.569 174.900 0.155 0.000 0.998 67 G CA 0.148 45.363 45.100 0.192 0.000 0.621 67 G HN 0.679 nan 8.290 nan 0.000 0.524 68 L N 0.377 121.648 121.223 0.080 0.000 2.769 68 L HA 0.414 4.754 4.340 0.001 0.000 0.240 68 L C 1.991 178.872 176.870 0.018 0.000 1.163 68 L CA 0.265 55.107 54.840 0.002 0.000 0.962 68 L CB 0.344 42.403 42.059 -0.001 0.000 1.258 68 L HN 0.111 nan 8.230 nan 0.000 0.513 69 E N 1.007 121.220 120.200 0.022 0.000 2.049 69 E HA -0.099 4.251 4.350 0.001 0.000 0.198 69 E C 0.574 177.180 176.600 0.010 0.000 1.007 69 E CA 1.202 57.611 56.400 0.014 0.000 0.809 69 E CB 0.095 29.802 29.700 0.010 0.000 0.749 69 E HN 0.170 nan 8.360 nan 0.000 0.450 70 R N 0.748 121.247 120.500 -0.002 0.000 2.443 70 R HA 0.196 4.536 4.340 0.001 0.000 0.287 70 R C 0.498 176.778 176.300 -0.034 0.000 1.425 70 R CA -0.201 55.893 56.100 -0.010 0.000 1.300 70 R CB 0.670 30.961 30.300 -0.015 0.000 1.129 70 R HN 0.125 nan 8.270 nan 0.000 0.577 71 I N 1.612 122.169 120.570 -0.023 0.000 2.194 71 I HA -0.324 3.847 4.170 0.001 0.000 0.246 71 I C 1.855 177.916 176.117 -0.093 0.000 1.093 71 I CA 1.686 62.944 61.300 -0.071 0.000 1.355 71 I CB -0.601 37.412 38.000 0.022 0.000 1.046 71 I HN 0.479 nan 8.210 nan 0.000 0.413 72 D N 0.534 120.916 120.400 -0.031 0.000 2.218 72 D HA -0.180 4.460 4.640 0.001 0.000 0.204 72 D C 2.091 178.346 176.300 -0.076 0.000 0.976 72 D CA 1.268 55.254 54.000 -0.024 0.000 0.853 72 D CB -0.253 40.552 40.800 0.009 0.000 0.939 72 D HN 0.392 nan 8.370 nan 0.000 0.481 73 I N -0.306 120.214 120.570 -0.083 0.000 3.136 73 I HA -0.042 4.129 4.170 0.001 0.000 0.262 73 I C 2.091 178.135 176.117 -0.121 0.000 1.132 73 I CA 0.065 61.312 61.300 -0.088 0.000 1.450 73 I CB 0.059 38.026 38.000 -0.054 0.000 1.315 73 I HN -0.177 nan 8.210 nan 0.000 0.460 74 N N 0.883 119.515 118.700 -0.113 0.000 2.058 74 N HA -0.107 4.634 4.740 0.001 0.000 0.191 74 N C 1.620 177.016 175.510 -0.191 0.000 1.037 74 N CA 1.594 54.576 53.050 -0.113 0.000 0.848 74 N CB 0.102 38.548 38.487 -0.068 0.000 1.021 74 N HN 0.135 nan 8.380 nan 0.000 0.422 75 I N -0.093 120.297 120.570 -0.299 0.000 3.035 75 I HA 0.132 4.302 4.170 0.001 0.000 0.271 75 I C 2.060 177.613 176.117 -0.940 0.000 1.190 75 I CA 0.400 61.403 61.300 -0.496 0.000 1.472 75 I CB -1.438 36.203 38.000 -0.599 0.000 1.116 75 I HN 0.057 nan 8.210 nan 0.000 0.443 76 A N 2.665 124.974 122.820 -0.852 0.000 1.917 76 A HA -0.142 4.179 4.320 0.001 0.000 0.219 76 A C 0.066 177.118 177.584 -0.886 0.000 1.182 76 A CA 1.905 53.272 52.037 -1.117 0.000 0.633 76 A CB -2.085 16.683 19.000 -0.387 0.000 0.819 76 A HN 0.293 nan 8.150 nan 0.000 0.448 77 P HA -0.100 nan 4.420 nan 0.000 0.222 77 P C 1.295 178.502 177.300 -0.155 0.000 1.147 77 P CA 0.797 63.762 63.100 -0.224 0.000 0.790 77 P CB -0.182 31.442 31.700 -0.127 0.000 0.780 78 L N -2.669 118.380 121.223 -0.290 0.000 2.313 78 L HA -0.038 4.302 4.340 0.001 0.000 0.214 78 L C 2.298 179.234 176.870 0.110 0.000 1.119 78 L CA 0.678 55.502 54.840 -0.028 0.000 0.809 78 L CB -0.812 41.201 42.059 -0.077 0.000 0.933 78 L HN -0.117 nan 8.230 nan 0.000 0.449 79 F N 1.443 121.396 119.950 0.004 0.000 2.069 79 F HA -0.245 4.282 4.527 0.001 0.000 0.298 79 F C 2.534 178.298 175.800 -0.060 0.000 1.113 79 F CA 1.314 59.307 58.000 -0.012 0.000 1.214 79 F CB -1.147 37.838 39.000 -0.024 0.000 0.978 79 F HN 0.263 nan 8.300 nan 0.000 0.474 80 E N -0.750 119.455 120.200 0.008 0.000 2.267 80 E HA -0.214 4.137 4.350 0.001 0.000 0.197 80 E C 0.992 177.409 176.600 -0.304 0.000 0.998 80 E CA 1.620 57.893 56.400 -0.211 0.000 0.830 80 E CB -0.704 28.770 29.700 -0.376 0.000 0.751 80 E HN 0.568 nan 8.360 nan 0.000 0.491 81 H N 0.213 119.325 119.070 0.070 0.000 2.517 81 H HA 0.501 5.058 4.556 0.001 0.000 0.282 81 H C 0.193 175.542 175.328 0.035 0.000 1.023 81 H CA 0.258 56.330 56.048 0.039 0.000 1.169 81 H CB 0.341 30.120 29.762 0.028 0.000 1.454 81 H HN 0.153 nan 8.280 nan 0.000 0.556 82 A N 0.655 123.550 122.820 0.124 0.000 2.337 82 A HA 0.272 4.592 4.320 0.001 0.000 0.331 82 A C 0.445 178.056 177.584 0.044 0.000 1.137 82 A CA -0.663 51.433 52.037 0.098 0.000 0.807 82 A CB 1.477 20.570 19.000 0.156 0.000 1.250 82 A HN 0.001 nan 8.150 nan 0.000 0.468 83 D N -0.211 120.199 120.400 0.016 0.000 2.137 83 D HA 0.066 4.707 4.640 0.001 0.000 0.202 83 D C 0.289 176.577 176.300 -0.021 0.000 0.970 83 D CA 1.704 55.703 54.000 -0.001 0.000 0.837 83 D CB 0.449 41.250 40.800 0.003 0.000 0.981 83 D HN 0.287 nan 8.370 nan 0.000 0.475 84 V N 0.655 120.553 119.914 -0.027 0.000 2.888 84 V HA 0.356 4.476 4.120 0.001 0.000 0.309 84 V C -1.470 174.618 176.094 -0.009 0.000 1.114 84 V CA -0.803 61.467 62.300 -0.050 0.000 0.940 84 V CB 2.154 33.907 31.823 -0.116 0.000 1.021 84 V HN -0.108 nan 8.190 nan 0.000 0.426 85 L N 5.791 126.999 121.223 -0.025 0.000 2.344 85 L HA 0.705 5.045 4.340 0.001 0.000 0.272 85 L C -0.318 176.475 176.870 -0.128 0.000 1.035 85 L CA -0.597 54.248 54.840 0.008 0.000 0.807 85 L CB 1.766 43.816 42.059 -0.014 0.000 1.237 85 L HN 0.752 nan 8.230 nan 0.000 0.442 86 M N 3.917 123.362 119.600 -0.259 0.000 2.183 86 M HA 0.554 5.034 4.480 0.001 0.000 0.277 86 M C -1.082 174.783 176.300 -0.725 0.000 0.995 86 M CA -0.250 54.829 55.300 -0.368 0.000 0.969 86 M CB 1.297 33.761 32.600 -0.226 0.000 1.659 86 M HN 0.895 nan 8.290 nan 0.000 0.462 87 C N 0.143 119.066 119.300 -0.629 0.000 3.336 87 C HA 0.915 5.376 4.460 0.001 0.000 0.339 87 C C 0.440 175.243 174.990 -0.311 0.000 1.468 87 C CA -0.183 58.439 59.018 -0.660 0.000 1.287 87 C CB 1.383 28.580 27.740 -0.905 0.000 1.682 87 C HN 0.934 nan 8.230 nan 0.000 0.451 88 T N -1.053 113.389 114.554 -0.186 0.000 2.849 88 T HA 0.355 4.705 4.350 0.001 0.000 0.284 88 T C 1.128 175.778 174.700 -0.082 0.000 1.004 88 T CA 0.068 62.103 62.100 -0.108 0.000 1.021 88 T CB 0.634 69.487 68.868 -0.025 0.000 1.013 88 T HN 1.121 nan 8.240 nan 0.000 0.527 89 R N 0.382 120.842 120.500 -0.067 0.000 2.148 89 R HA 0.067 4.407 4.340 0.001 0.000 0.227 89 R C 2.221 178.510 176.300 -0.018 0.000 1.103 89 R CA 1.263 57.335 56.100 -0.047 0.000 0.983 89 R CB -1.143 29.130 30.300 -0.045 0.000 0.874 89 R HN 0.712 nan 8.270 nan 0.000 0.451 90 G N 1.956 110.755 108.800 -0.003 0.000 2.433 90 G HA2 -0.158 3.803 3.960 0.001 0.000 0.216 90 G HA3 -0.158 3.803 3.960 0.001 0.000 0.216 90 G C 1.485 176.406 174.900 0.035 0.000 1.186 90 G CA 0.648 45.760 45.100 0.019 0.000 0.779 90 G HN 0.152 nan 8.290 nan 0.000 0.543 91 I N 0.497 121.096 120.570 0.048 0.000 2.252 91 I HA -0.070 4.100 4.170 0.001 0.000 0.245 91 I C 2.706 178.879 176.117 0.092 0.000 1.102 91 I CA 0.768 62.123 61.300 0.093 0.000 1.385 91 I CB -0.847 37.238 38.000 0.143 0.000 1.064 91 I HN 0.148 nan 8.210 nan 0.000 0.414 92 L N 1.137 122.386 121.223 0.044 0.000 1.990 92 L HA -0.233 4.107 4.340 0.001 0.000 0.213 92 L C 2.765 179.647 176.870 0.021 0.000 1.072 92 L CA 1.936 56.788 54.840 0.019 0.000 0.755 92 L CB -0.567 41.469 42.059 -0.037 0.000 0.889 92 L HN 0.099 nan 8.230 nan 0.000 0.432 93 R N -0.749 119.760 120.500 0.014 0.000 2.081 93 R HA -0.127 4.213 4.340 0.001 0.000 0.235 93 R C 2.371 178.688 176.300 0.028 0.000 1.131 93 R CA 1.691 57.800 56.100 0.014 0.000 0.960 93 R CB -0.497 29.808 30.300 0.008 0.000 0.856 93 R HN 0.670 nan 8.270 nan 0.000 0.436 94 S N -0.003 115.721 115.700 0.040 0.000 2.371 94 S HA -0.070 4.401 4.470 0.001 0.000 0.224 94 S C 1.860 176.494 174.600 0.058 0.000 1.029 94 S CA 1.174 59.401 58.200 0.045 0.000 0.978 94 S CB 0.009 63.237 63.200 0.047 0.000 0.833 94 S HN 0.276 nan 8.310 nan 0.000 0.466 95 V N -2.031 117.932 119.914 0.083 0.000 3.382 95 V HA 0.517 4.637 4.120 0.001 0.000 0.296 95 V C -0.171 176.015 176.094 0.154 0.000 1.529 95 V CA -0.631 61.732 62.300 0.105 0.000 1.048 95 V CB 0.190 32.077 31.823 0.107 0.000 0.878 95 V HN 0.241 nan 8.190 nan 0.000 0.442 96 V N 3.028 123.017 119.914 0.125 0.000 2.370 96 V HA 0.491 4.611 4.120 0.001 0.000 0.279 96 V C -2.412 173.713 176.094 0.051 0.000 1.029 96 V CA -1.698 60.658 62.300 0.093 0.000 0.870 96 V CB 1.126 32.928 31.823 -0.035 0.000 0.984 96 V HN 0.284 nan 8.190 nan 0.000 0.451 97 P HA 0.242 nan 4.420 nan 0.000 0.276 97 P C -2.138 175.170 177.300 0.013 0.000 1.235 97 P CA -1.450 61.685 63.100 0.058 0.000 0.772 97 P CB 0.502 32.258 31.700 0.092 0.000 0.871 98 P HA -0.180 nan 4.420 nan 0.000 0.218 98 P C 1.036 178.333 177.300 -0.006 0.000 1.148 98 P CA 1.485 64.580 63.100 -0.009 0.000 0.822 98 P CB -0.218 31.481 31.700 -0.002 0.000 0.784 99 A N -1.141 121.685 122.820 0.010 0.000 2.239 99 A HA -0.061 4.260 4.320 0.001 0.000 0.209 99 A C 1.832 179.428 177.584 0.019 0.000 1.171 99 A CA 1.287 53.333 52.037 0.014 0.000 0.768 99 A CB -1.545 17.467 19.000 0.021 0.000 0.790 99 A HN 0.170 nan 8.150 nan 0.000 0.478 100 T N 0.211 114.775 114.554 0.018 0.000 2.897 100 T HA -0.159 4.191 4.350 0.001 0.000 0.271 100 T C 1.072 175.772 174.700 0.001 0.000 1.084 100 T CA 1.070 63.188 62.100 0.029 0.000 1.123 100 T CB -0.505 68.342 68.868 -0.035 0.000 0.865 100 T HN 0.673 nan 8.240 nan 0.000 0.496 101 N N 0.702 119.393 118.700 -0.014 0.000 2.710 101 N HA -0.180 4.560 4.740 0.001 0.000 0.249 101 N C -0.278 175.221 175.510 -0.018 0.000 1.059 101 N CA 0.472 53.514 53.050 -0.012 0.000 0.720 101 N CB -0.741 37.746 38.487 0.001 0.000 0.983 101 N HN 0.425 nan 8.380 nan 0.000 0.544 102 R N -0.147 120.329 120.500 -0.041 0.000 2.670 102 R HA 0.603 4.943 4.340 0.001 0.000 0.289 102 R C -2.449 173.817 176.300 -0.056 0.000 0.965 102 R CA -1.925 54.151 56.100 -0.041 0.000 0.899 102 R CB 1.140 31.414 30.300 -0.044 0.000 1.173 102 R HN -0.045 nan 8.270 nan 0.000 0.456 103 P HA 0.033 nan 4.420 nan 0.000 0.268 103 P C -1.156 176.100 177.300 -0.073 0.000 1.205 103 P CA -0.387 62.683 63.100 -0.051 0.000 0.771 103 P CB 0.832 32.504 31.700 -0.046 0.000 0.858 104 V N 1.444 121.310 119.914 -0.081 0.000 2.715 104 V HA 0.577 4.697 4.120 0.001 0.000 0.310 104 V C -0.736 175.297 176.094 -0.102 0.000 1.054 104 V CA -0.879 61.358 62.300 -0.105 0.000 0.928 104 V CB 2.335 34.084 31.823 -0.123 0.000 1.007 104 V HN 0.172 nan 8.190 nan 0.000 0.437 105 V N 6.234 126.074 119.914 -0.123 0.000 2.311 105 V HA 0.389 4.509 4.120 0.001 0.000 0.275 105 V C 0.208 176.214 176.094 -0.147 0.000 1.022 105 V CA -0.399 61.830 62.300 -0.118 0.000 0.830 105 V CB 1.119 32.873 31.823 -0.115 0.000 1.012 105 V HN 0.841 nan 8.190 nan 0.000 0.452 106 L N 5.073 126.218 121.223 -0.130 0.000 2.410 106 L HA 0.378 4.718 4.340 0.001 0.000 0.273 106 L C 0.793 177.565 176.870 -0.164 0.000 1.152 106 L CA -0.349 54.403 54.840 -0.146 0.000 0.855 106 L CB 0.742 42.732 42.059 -0.115 0.000 1.129 106 L HN 0.648 nan 8.230 nan 0.000 0.463 107 R N 3.906 124.285 120.500 -0.202 0.000 2.370 107 R HA 0.266 4.606 4.340 0.001 0.000 0.309 107 R C -0.003 176.149 176.300 -0.248 0.000 1.059 107 R CA 0.484 56.434 56.100 -0.250 0.000 0.981 107 R CB 0.855 30.973 30.300 -0.303 0.000 0.972 107 R HN 0.643 nan 8.270 nan 0.000 0.437 108 A N 3.348 126.027 122.820 -0.236 0.000 2.589 108 A HA 0.269 4.589 4.320 0.001 0.000 0.283 108 A C -0.404 177.067 177.584 -0.189 0.000 1.187 108 A CA 0.053 51.982 52.037 -0.180 0.000 0.957 108 A CB -0.077 18.848 19.000 -0.126 0.000 1.175 108 A HN 0.799 nan 8.150 nan 0.000 0.532 109 S N -1.573 113.952 115.700 -0.291 0.000 2.638 109 S HA 0.951 5.421 4.470 0.001 0.000 0.302 109 S C 0.086 174.484 174.600 -0.335 0.000 1.096 109 S CA -0.178 57.879 58.200 -0.238 0.000 0.953 109 S CB 1.983 65.072 63.200 -0.184 0.000 1.107 109 S HN 1.550 nan 8.310 nan 0.000 0.503 110 G N -0.780 107.963 108.800 -0.096 0.000 2.336 110 G HA2 0.616 4.576 3.960 0.001 0.000 0.286 110 G HA3 0.616 4.576 3.960 0.001 0.000 0.286 110 G C -0.028 174.945 174.900 0.121 0.000 1.269 110 G CA 0.205 45.365 45.100 0.100 0.000 0.873 110 G HN 2.109 nan 8.290 nan 0.000 0.494 111 A N -1.087 121.819 122.820 0.143 0.000 3.168 111 A HA -0.071 4.250 4.320 0.001 0.000 0.249 111 A C 0.396 178.018 177.584 0.064 0.000 1.280 111 A CA 1.814 53.896 52.037 0.076 0.000 1.128 111 A CB -2.505 16.507 19.000 0.020 0.000 1.160 111 A HN 2.482 nan 8.150 nan 0.000 0.900 112 N N 0.046 118.822 118.700 0.127 0.000 2.432 112 N HA 0.812 5.553 4.740 0.001 0.000 0.292 112 N C -0.341 175.263 175.510 0.158 0.000 1.193 112 N CA 0.029 53.136 53.050 0.094 0.000 0.878 112 N CB 1.420 39.937 38.487 0.050 0.000 1.252 112 N HN 0.575 nan 8.380 nan 0.000 0.520 113 S N -0.843 114.935 115.700 0.131 0.000 2.667 113 S HA 0.432 4.903 4.470 0.001 0.000 0.292 113 S C 1.206 175.897 174.600 0.153 0.000 1.126 113 S CA -0.974 57.305 58.200 0.131 0.000 0.881 113 S CB 0.961 64.202 63.200 0.068 0.000 1.132 113 S HN 0.678 nan 8.310 nan 0.000 0.492 114 I N -1.334 119.292 120.570 0.094 0.000 3.444 114 I HA 0.169 4.340 4.170 0.001 0.000 0.287 114 I C 0.722 176.871 176.117 0.053 0.000 1.302 114 I CA 0.803 62.150 61.300 0.080 0.000 1.368 114 I CB -0.518 37.471 38.000 -0.018 0.000 1.048 114 I HN 0.442 nan 8.210 nan 0.000 0.487 115 L N 1.182 122.432 121.223 0.045 0.000 2.567 115 L HA 0.406 4.746 4.340 0.001 0.000 0.225 115 L C 1.130 178.023 176.870 0.038 0.000 1.119 115 L CA 0.150 55.010 54.840 0.033 0.000 0.871 115 L CB -0.207 41.867 42.059 0.025 0.000 1.036 115 L HN 0.441 nan 8.230 nan 0.000 0.459 116 A N -0.315 122.533 122.820 0.048 0.000 2.566 116 A HA 0.466 4.786 4.320 0.001 0.000 0.291 116 A C -0.903 176.710 177.584 0.048 0.000 1.278 116 A CA -0.492 51.572 52.037 0.044 0.000 0.711 116 A CB 0.763 19.784 19.000 0.035 0.000 1.332 116 A HN 0.033 nan 8.150 nan 0.000 0.478 117 E N -0.269 119.963 120.200 0.052 0.000 2.480 117 E HA 0.134 4.485 4.350 0.001 0.000 0.258 117 E C 0.586 177.187 176.600 0.002 0.000 0.984 117 E CA 0.065 56.499 56.400 0.057 0.000 0.930 117 E CB 0.495 30.287 29.700 0.154 0.000 0.936 117 E HN 0.655 nan 8.360 nan 0.000 0.466 118 L N 3.962 125.168 121.223 -0.027 0.000 2.093 118 L HA -0.113 4.228 4.340 0.001 0.000 0.208 118 L C 1.849 178.506 176.870 -0.354 0.000 1.085 118 L CA 2.292 57.078 54.840 -0.090 0.000 0.755 118 L CB -0.512 41.533 42.059 -0.023 0.000 0.904 118 L HN 0.701 nan 8.230 nan 0.000 0.435 119 S N -1.212 114.190 115.700 -0.498 0.000 2.607 119 S HA -0.019 4.451 4.470 0.001 0.000 0.224 119 S C 1.117 175.486 174.600 -0.385 0.000 0.969 119 S CA 0.107 57.700 58.200 -1.012 0.000 0.927 119 S CB -0.991 61.807 63.200 -0.671 0.000 0.772 119 S HN 0.515 nan 8.310 nan 0.000 0.533 120 N N 2.952 121.482 118.700 -0.283 0.000 2.895 120 N HA 0.167 4.907 4.740 0.001 0.000 0.277 120 N C -0.774 174.585 175.510 -0.253 0.000 1.185 120 N CA 0.114 52.858 53.050 -0.509 0.000 1.106 120 N CB -0.242 37.866 38.487 -0.631 0.000 1.422 120 N HN 0.548 nan 8.380 nan 0.000 0.521 121 E N 0.218 120.351 120.200 -0.111 0.000 2.221 121 E HA 0.735 5.086 4.350 0.001 0.000 0.268 121 E C -0.986 175.605 176.600 -0.015 0.000 0.933 121 E CA -1.068 55.337 56.400 0.008 0.000 0.809 121 E CB 1.779 31.569 29.700 0.150 0.000 1.190 121 E HN 0.458 nan 8.360 nan 0.000 0.406 122 A N 1.393 124.205 122.820 -0.013 0.000 2.485 122 A HA 0.517 4.838 4.320 0.001 0.000 0.292 122 A C -0.741 176.825 177.584 -0.030 0.000 1.147 122 A CA -0.658 51.365 52.037 -0.022 0.000 0.750 122 A CB 1.166 20.150 19.000 -0.027 0.000 1.331 122 A HN 0.368 nan 8.150 nan 0.000 0.419 123 V N 1.055 120.948 119.914 -0.034 0.000 2.540 123 V HA 0.285 4.405 4.120 0.001 0.000 0.297 123 V C 1.289 177.353 176.094 -0.049 0.000 1.024 123 V CA 1.165 63.436 62.300 -0.049 0.000 1.105 123 V CB 0.889 32.686 31.823 -0.043 0.000 0.938 123 V HN 1.175 nan 8.190 nan 0.000 0.482 124 A N 5.920 128.697 122.820 -0.070 0.000 2.348 124 A HA 0.581 4.902 4.320 0.001 0.000 0.224 124 A C 0.073 177.624 177.584 -0.055 0.000 1.227 124 A CA 0.219 52.219 52.037 -0.061 0.000 0.885 124 A CB -0.046 18.902 19.000 -0.086 0.000 0.933 124 A HN 0.891 nan 8.150 nan 0.000 0.506 125 L N -3.702 117.487 121.223 -0.057 0.000 2.622 125 L HA 0.663 5.003 4.340 0.001 0.000 0.258 125 L C -0.407 176.438 176.870 -0.042 0.000 0.996 125 L CA -1.089 53.724 54.840 -0.046 0.000 0.858 125 L CB 0.751 42.779 42.059 -0.052 0.000 1.449 125 L HN 0.069 nan 8.230 nan 0.000 0.411 126 S N 0.595 116.275 115.700 -0.033 0.000 2.580 126 S HA 0.405 4.876 4.470 0.001 0.000 0.274 126 S C 1.044 175.625 174.600 -0.031 0.000 1.329 126 S CA -0.062 58.121 58.200 -0.028 0.000 1.036 126 S CB 0.887 64.074 63.200 -0.021 0.000 0.919 126 S HN 0.922 nan 8.310 nan 0.000 0.515 127 M N 1.578 121.161 119.600 -0.029 0.000 2.202 127 M HA -0.102 4.378 4.480 0.001 0.000 0.262 127 M C 1.481 177.767 176.300 -0.024 0.000 1.063 127 M CA 2.060 57.343 55.300 -0.028 0.000 1.097 127 M CB -1.131 31.454 32.600 -0.025 0.000 1.382 127 M HN 0.962 nan 8.290 nan 0.000 0.413 128 D N -0.275 120.113 120.400 -0.020 0.000 2.126 128 D HA -0.271 4.370 4.640 0.001 0.000 0.190 128 D C 1.653 177.943 176.300 -0.018 0.000 1.001 128 D CA 2.175 56.165 54.000 -0.017 0.000 0.841 128 D CB -0.340 40.451 40.800 -0.015 0.000 0.949 128 D HN 0.540 nan 8.370 nan 0.000 0.446 129 D N -1.184 119.204 120.400 -0.021 0.000 2.194 129 D HA 0.072 4.712 4.640 0.001 0.000 0.204 129 D C 1.955 178.239 176.300 -0.027 0.000 0.964 129 D CA 1.215 55.202 54.000 -0.022 0.000 0.846 129 D CB -0.359 40.426 40.800 -0.024 0.000 0.962 129 D HN 0.292 nan 8.370 nan 0.000 0.490 130 A N -0.029 122.772 122.820 -0.032 0.000 1.883 130 A HA -0.141 4.180 4.320 0.001 0.000 0.217 130 A C 2.484 180.050 177.584 -0.029 0.000 1.186 130 A CA 1.550 53.565 52.037 -0.037 0.000 0.624 130 A CB -0.868 18.107 19.000 -0.042 0.000 0.822 130 A HN 0.189 nan 8.150 nan 0.000 0.444 131 V N -0.026 119.874 119.914 -0.022 0.000 2.427 131 V HA -0.231 3.889 4.120 0.001 0.000 0.248 131 V C 2.638 178.724 176.094 -0.014 0.000 1.051 131 V CA 2.199 64.490 62.300 -0.015 0.000 1.048 131 V CB -0.770 31.046 31.823 -0.011 0.000 0.666 131 V HN 0.681 nan 8.190 nan 0.000 0.456 132 R N -0.160 120.331 120.500 -0.015 0.000 2.120 132 R HA -0.093 4.248 4.340 0.001 0.000 0.234 132 R C 1.799 178.090 176.300 -0.015 0.000 1.123 132 R CA 1.369 57.462 56.100 -0.013 0.000 0.975 132 R CB -0.140 30.152 30.300 -0.013 0.000 0.866 132 R HN 0.457 nan 8.270 nan 0.000 0.446 133 L N 0.840 122.050 121.223 -0.021 0.000 2.629 133 L HA 0.089 4.430 4.340 0.001 0.000 0.230 133 L C 0.151 177.006 176.870 -0.026 0.000 1.151 133 L CA -0.190 54.635 54.840 -0.025 0.000 0.924 133 L CB -0.167 41.871 42.059 -0.034 0.000 1.137 133 L HN 0.294 nan 8.230 nan 0.000 0.457 134 N N 0.417 119.105 118.700 -0.019 0.000 2.740 134 N HA -0.177 4.563 4.740 0.001 0.000 0.248 134 N C -0.228 175.269 175.510 -0.023 0.000 1.062 134 N CA 0.583 53.624 53.050 -0.015 0.000 0.704 134 N CB -0.929 37.550 38.487 -0.012 0.000 0.968 134 N HN 0.218 nan 8.380 nan 0.000 0.547 135 S N -0.712 114.971 115.700 -0.029 0.000 2.603 135 S HA 0.195 4.666 4.470 0.001 0.000 0.268 135 S C 1.446 176.028 174.600 -0.030 0.000 1.317 135 S CA -0.268 57.908 58.200 -0.040 0.000 1.012 135 S CB 1.410 64.580 63.200 -0.049 0.000 0.926 135 S HN 0.467 nan 8.310 nan 0.000 0.539 136 C N 1.262 120.540 119.300 -0.036 0.000 2.590 136 C HA 0.612 5.072 4.460 0.001 0.000 0.272 136 C C 1.190 176.168 174.990 -0.021 0.000 1.338 136 C CA 0.272 59.276 59.018 -0.024 0.000 1.746 136 C CB -1.327 26.396 27.740 -0.028 0.000 2.020 136 C HN 0.915 nan 8.230 nan 0.000 0.531 137 A N -0.296 122.502 122.820 -0.036 0.000 2.586 137 A HA 0.633 4.953 4.320 0.001 0.000 0.291 137 A C -1.212 176.338 177.584 -0.056 0.000 1.062 137 A CA -0.176 51.841 52.037 -0.035 0.000 0.666 137 A CB 0.547 19.535 19.000 -0.020 0.000 1.281 137 A HN 0.590 nan 8.150 nan 0.000 0.421 138 V N -1.928 117.952 119.914 -0.057 0.000 2.715 138 V HA 0.994 5.114 4.120 0.001 0.000 0.310 138 V C 0.062 176.106 176.094 -0.083 0.000 1.054 138 V CA -0.244 62.010 62.300 -0.076 0.000 0.928 138 V CB 1.115 32.896 31.823 -0.070 0.000 1.007 138 V HN 2.291 nan 8.190 nan 0.000 0.437 139 A N 2.662 125.416 122.820 -0.110 0.000 2.386 139 A HA 1.069 5.390 4.320 0.001 0.000 0.311 139 A C -0.177 177.319 177.584 -0.146 0.000 1.068 139 A CA -0.165 51.801 52.037 -0.118 0.000 0.743 139 A CB 1.728 20.653 19.000 -0.125 0.000 1.258 139 A HN 2.365 nan 8.150 nan 0.000 0.429 140 A N 1.121 123.861 122.820 -0.132 0.000 2.566 140 A HA 0.766 5.086 4.320 0.001 0.000 0.292 140 A C -1.192 176.307 177.584 -0.142 0.000 1.112 140 A CA -0.607 51.344 52.037 -0.144 0.000 0.707 140 A CB 1.246 20.180 19.000 -0.110 0.000 1.302 140 A HN 0.715 nan 8.150 nan 0.000 0.409 141 Q N 0.270 119.977 119.800 -0.155 0.000 2.230 141 Q HA 0.497 4.837 4.340 0.001 0.000 0.253 141 Q C -0.917 174.910 176.000 -0.289 0.000 0.919 141 Q CA -0.472 55.172 55.803 -0.267 0.000 0.908 141 Q CB 2.115 30.634 28.738 -0.365 0.000 1.245 141 Q HN 0.672 nan 8.270 nan 0.000 0.437 142 V N 3.359 123.079 119.914 -0.324 0.000 2.581 142 V HA 0.423 4.543 4.120 0.001 0.000 0.303 142 V C -1.650 174.272 176.094 -0.286 0.000 1.041 142 V CA -0.465 61.723 62.300 -0.186 0.000 0.907 142 V CB 1.144 32.919 31.823 -0.080 0.000 0.994 142 V HN 0.714 nan 8.190 nan 0.000 0.442 143 Y N 6.647 127.006 120.300 0.099 0.000 2.747 143 Y HA 0.490 5.040 4.550 0.001 0.000 0.362 143 Y C 0.382 176.368 175.900 0.143 0.000 1.026 143 Y CA -1.039 57.143 58.100 0.138 0.000 1.135 143 Y CB 0.544 39.082 38.460 0.131 0.000 1.175 143 Y HN 0.397 nan 8.280 nan 0.000 0.643 144 I N 1.206 121.925 120.570 0.248 0.000 2.710 144 I HA 0.059 4.230 4.170 0.001 0.000 0.286 144 I C 1.468 177.761 176.117 0.293 0.000 1.181 144 I CA 1.003 62.433 61.300 0.216 0.000 1.430 144 I CB 0.017 38.078 38.000 0.102 0.000 1.367 144 I HN 0.858 nan 8.210 nan 0.000 0.577 145 G N 4.491 113.412 108.800 0.202 0.000 2.267 145 G HA2 -0.261 3.700 3.960 0.001 0.000 0.257 145 G HA3 -0.261 3.700 3.960 0.001 0.000 0.257 145 G C 0.541 175.502 174.900 0.101 0.000 0.998 145 G CA 0.435 45.624 45.100 0.149 0.000 0.620 145 G HN 0.607 nan 8.290 nan 0.000 0.529 146 S N -0.454 115.331 115.700 0.141 0.000 2.681 146 S HA 0.458 4.929 4.470 0.001 0.000 0.270 146 S C 1.263 175.873 174.600 0.017 0.000 1.209 146 S CA 0.360 58.606 58.200 0.078 0.000 0.988 146 S CB 1.710 64.965 63.200 0.092 0.000 1.006 146 S HN 0.483 nan 8.310 nan 0.000 0.558 147 E N -0.246 119.916 120.200 -0.063 0.000 2.110 147 E HA -0.179 4.172 4.350 0.001 0.000 0.193 147 E C -0.190 176.206 176.600 -0.341 0.000 0.988 147 E CA 1.390 57.653 56.400 -0.228 0.000 0.804 147 E CB -0.054 29.443 29.700 -0.339 0.000 0.745 147 E HN 0.706 nan 8.360 nan 0.000 0.458 148 Y N 0.605 120.909 120.300 0.006 0.000 2.801 148 Y HA 0.176 4.727 4.550 0.000 0.000 0.318 148 Y C 1.327 177.291 175.900 0.107 0.000 1.073 148 Y CA -0.261 57.864 58.100 0.042 0.000 1.360 148 Y CB 0.277 38.734 38.460 -0.004 0.000 1.220 148 Y HN 0.142 nan 8.280 nan 0.000 0.536 149 E N -0.245 120.077 120.200 0.203 0.000 2.150 149 E HA -0.280 4.071 4.350 0.001 0.000 0.193 149 E C 1.488 178.213 176.600 0.208 0.000 0.985 149 E CA 1.342 57.875 56.400 0.223 0.000 0.814 149 E CB 0.098 29.902 29.700 0.173 0.000 0.752 149 E HN 0.704 nan 8.360 nan 0.000 0.466 150 H N 0.485 119.619 119.070 0.107 0.000 2.299 150 H HA -0.118 4.439 4.556 0.001 0.000 0.302 150 H C 2.163 177.551 175.328 0.099 0.000 1.078 150 H CA 2.318 58.416 56.048 0.084 0.000 1.323 150 H CB -0.133 29.667 29.762 0.063 0.000 1.381 150 H HN 0.072 nan 8.280 nan 0.000 0.498 151 Q N 0.494 120.377 119.800 0.137 0.000 2.135 151 Q HA -0.150 4.190 4.340 0.001 0.000 0.204 151 Q C 2.564 178.587 176.000 0.039 0.000 0.981 151 Q CA 2.069 57.910 55.803 0.063 0.000 0.856 151 Q CB -0.594 28.238 28.738 0.156 0.000 0.902 151 Q HN 0.623 nan 8.270 nan 0.000 0.425 152 S N -0.830 114.943 115.700 0.121 0.000 2.368 152 S HA -0.142 4.328 4.470 0.001 0.000 0.225 152 S C 2.003 176.620 174.600 0.028 0.000 1.030 152 S CA 1.351 59.628 58.200 0.128 0.000 0.999 152 S CB -0.618 62.741 63.200 0.265 0.000 0.844 152 S HN 0.446 nan 8.310 nan 0.000 0.459 153 I N 1.716 122.284 120.570 -0.003 0.000 2.286 153 I HA -0.102 4.068 4.170 0.001 0.000 0.245 153 I C 2.750 178.818 176.117 -0.082 0.000 1.104 153 I CA 1.156 62.430 61.300 -0.043 0.000 1.397 153 I CB -0.308 37.667 38.000 -0.042 0.000 1.072 153 I HN 0.228 nan 8.210 nan 0.000 0.417 154 K N 0.763 121.075 120.400 -0.146 0.000 2.113 154 K HA -0.215 4.106 4.320 0.001 0.000 0.208 154 K C 1.910 178.465 176.600 -0.075 0.000 1.047 154 K CA 1.624 57.827 56.287 -0.140 0.000 0.928 154 K CB -0.295 32.091 32.500 -0.189 0.000 0.716 154 K HN 0.304 nan 8.250 nan 0.000 0.446 155 N N 1.025 119.692 118.700 -0.054 0.000 2.043 155 N HA -0.160 4.580 4.740 0.001 0.000 0.193 155 N C 1.729 177.211 175.510 -0.047 0.000 1.037 155 N CA 1.096 54.121 53.050 -0.041 0.000 0.851 155 N CB -0.281 38.191 38.487 -0.025 0.000 1.027 155 N HN 0.081 nan 8.380 nan 0.000 0.422 156 I N 1.386 121.927 120.570 -0.048 0.000 2.163 156 I HA -0.191 3.980 4.170 0.001 0.000 0.243 156 I C 2.284 178.374 176.117 -0.046 0.000 1.085 156 I CA 0.738 62.008 61.300 -0.050 0.000 1.347 156 I CB -1.033 36.938 38.000 -0.049 0.000 1.044 156 I HN 0.101 nan 8.210 nan 0.000 0.408 157 I N 0.532 121.074 120.570 -0.047 0.000 2.118 157 I HA -0.403 3.768 4.170 0.001 0.000 0.241 157 I C 2.764 178.858 176.117 -0.037 0.000 1.070 157 I CA 1.917 63.192 61.300 -0.042 0.000 1.327 157 I CB -0.355 37.617 38.000 -0.047 0.000 1.034 157 I HN 0.379 nan 8.210 nan 0.000 0.405 158 Q N 0.989 120.765 119.800 -0.039 0.000 2.167 158 Q HA -0.197 4.144 4.340 0.001 0.000 0.202 158 Q C 2.263 178.243 176.000 -0.033 0.000 0.970 158 Q CA 1.476 57.259 55.803 -0.033 0.000 0.855 158 Q CB -0.096 28.622 28.738 -0.033 0.000 0.911 158 Q HN 0.537 nan 8.270 nan 0.000 0.438 159 L N 0.011 121.211 121.223 -0.038 0.000 2.109 159 L HA -0.119 4.221 4.340 0.001 0.000 0.207 159 L C 2.385 179.234 176.870 -0.035 0.000 1.086 159 L CA 0.603 55.420 54.840 -0.040 0.000 0.760 159 L CB -0.199 41.831 42.059 -0.048 0.000 0.910 159 L HN 0.164 nan 8.230 nan 0.000 0.437 160 V N -0.461 119.432 119.914 -0.034 0.000 2.358 160 V HA -0.278 3.843 4.120 0.001 0.000 0.246 160 V C 2.069 178.148 176.094 -0.025 0.000 1.047 160 V CA 1.718 64.001 62.300 -0.030 0.000 1.035 160 V CB -0.512 31.293 31.823 -0.030 0.000 0.658 160 V HN 0.407 nan 8.190 nan 0.000 0.452 161 D N 0.523 120.908 120.400 -0.024 0.000 2.123 161 D HA -0.143 4.497 4.640 0.001 0.000 0.196 161 D C 2.184 178.473 176.300 -0.019 0.000 0.992 161 D CA 1.782 55.770 54.000 -0.020 0.000 0.833 161 D CB -0.210 40.579 40.800 -0.019 0.000 0.954 161 D HN 0.460 nan 8.370 nan 0.000 0.455 162 A N 0.258 123.065 122.820 -0.021 0.000 1.930 162 A HA 0.115 4.436 4.320 0.001 0.000 0.215 162 A C 2.331 179.903 177.584 -0.019 0.000 1.176 162 A CA 1.664 53.689 52.037 -0.020 0.000 0.632 162 A CB -0.773 18.213 19.000 -0.023 0.000 0.819 162 A HN 0.288 nan 8.150 nan 0.000 0.445 163 G N -0.912 107.875 108.800 -0.022 0.000 2.422 163 G HA2 -0.134 3.826 3.960 0.001 0.000 0.218 163 G HA3 -0.134 3.826 3.960 0.001 0.000 0.218 163 G C 1.431 176.321 174.900 -0.017 0.000 1.140 163 G CA 1.091 46.179 45.100 -0.020 0.000 0.775 163 G HN 0.310 nan 8.290 nan 0.000 0.545 164 M N 0.587 120.177 119.600 -0.017 0.000 2.296 164 M HA 0.056 4.537 4.480 0.001 0.000 0.265 164 M C 2.255 178.549 176.300 -0.011 0.000 1.064 164 M CA 0.906 56.197 55.300 -0.015 0.000 1.109 164 M CB -0.696 31.894 32.600 -0.016 0.000 1.396 164 M HN 0.222 nan 8.290 nan 0.000 0.430 165 K N -0.919 119.474 120.400 -0.011 0.000 2.283 165 K HA -0.038 4.282 4.320 0.001 0.000 0.202 165 K C 1.685 178.281 176.600 -0.005 0.000 1.048 165 K CA 0.819 57.101 56.287 -0.008 0.000 0.948 165 K CB 0.255 32.750 32.500 -0.009 0.000 0.742 165 K HN 0.148 nan 8.250 nan 0.000 0.458 166 V N -0.727 119.184 119.914 -0.005 0.000 3.398 166 V HA 0.171 4.291 4.120 0.001 0.000 0.298 166 V C 0.426 176.522 176.094 0.004 0.000 1.496 166 V CA 0.670 62.970 62.300 -0.001 0.000 1.044 166 V CB 1.033 32.852 31.823 -0.005 0.000 0.880 166 V HN 0.500 nan 8.190 nan 0.000 0.443 167 G N 1.332 110.132 108.800 0.001 0.000 2.132 167 G HA2 -0.262 3.698 3.960 0.001 0.000 0.228 167 G HA3 -0.262 3.698 3.960 0.001 0.000 0.228 167 G C -0.120 174.778 174.900 -0.004 0.000 1.000 167 G CA 0.463 45.566 45.100 0.004 0.000 0.693 167 G HN 0.451 nan 8.290 nan 0.000 0.515 168 M N 1.450 121.045 119.600 -0.009 0.000 2.088 168 M HA 0.623 5.103 4.480 0.001 0.000 0.346 168 M C -2.396 173.894 176.300 -0.017 0.000 1.111 168 M CA -2.843 52.449 55.300 -0.013 0.000 1.017 168 M CB 1.342 33.932 32.600 -0.018 0.000 1.568 168 M HN -0.058 nan 8.290 nan 0.000 0.445 169 P HA 0.294 nan 4.420 nan 0.000 0.274 169 P C -1.094 176.197 177.300 -0.015 0.000 1.231 169 P CA -0.308 62.787 63.100 -0.008 0.000 0.790 169 P CB 0.667 32.375 31.700 0.014 0.000 0.951 170 T N 2.570 117.113 114.554 -0.018 0.000 2.807 170 T HA 0.503 4.853 4.350 0.001 0.000 0.279 170 T C -0.266 174.419 174.700 -0.025 0.000 0.993 170 T CA -0.398 61.685 62.100 -0.029 0.000 0.970 170 T CB 0.546 69.392 68.868 -0.036 0.000 0.950 170 T HN 0.308 nan 8.240 nan 0.000 0.441 171 M N 3.136 122.715 119.600 -0.035 0.000 2.205 171 M HA 0.648 5.128 4.480 0.001 0.000 0.344 171 M C -0.655 175.610 176.300 -0.059 0.000 1.085 171 M CA -0.811 54.468 55.300 -0.035 0.000 1.001 171 M CB 0.843 33.421 32.600 -0.036 0.000 1.626 171 M HN 0.710 nan 8.290 nan 0.000 0.442 172 A N 5.163 127.949 122.820 -0.057 0.000 2.276 172 A HA 0.671 4.991 4.320 0.001 0.000 0.316 172 A C -0.917 176.616 177.584 -0.084 0.000 1.229 172 A CA -0.617 51.376 52.037 -0.074 0.000 0.851 172 A CB 0.660 19.621 19.000 -0.064 0.000 1.165 172 A HN 0.641 nan 8.150 nan 0.000 0.513 173 V N 2.320 122.168 119.914 -0.110 0.000 2.435 173 V HA 0.513 4.633 4.120 0.001 0.000 0.290 173 V C 0.599 176.615 176.094 -0.131 0.000 1.030 173 V CA -0.367 61.860 62.300 -0.121 0.000 0.881 173 V CB 1.595 33.344 31.823 -0.124 0.000 0.983 173 V HN 0.961 nan 8.190 nan 0.000 0.445 174 T N 1.239 115.750 114.554 -0.072 0.000 2.747 174 T HA 0.602 4.953 4.350 0.001 0.000 0.301 174 T C 0.342 175.122 174.700 0.134 0.000 0.952 174 T CA -0.261 61.858 62.100 0.032 0.000 0.983 174 T CB 0.722 69.702 68.868 0.188 0.000 0.930 174 T HN 0.955 nan 8.240 nan 0.000 0.494 175 G N 2.199 110.973 108.800 -0.044 0.000 2.412 175 G HA2 0.618 4.578 3.960 0.001 0.000 0.318 175 G HA3 0.618 4.578 3.960 0.001 0.000 0.318 175 G C -0.694 174.425 174.900 0.366 0.000 1.146 175 G CA -0.746 44.425 45.100 0.117 0.000 0.882 175 G HN 0.791 nan 8.290 nan 0.000 0.501 183 D N -1.323 119.036 120.400 -0.069 0.000 2.506 183 D HA 0.019 4.659 4.640 0.001 0.000 0.254 183 D C 0.761 177.168 176.300 0.179 0.000 1.089 183 D CA -0.635 53.422 54.000 0.095 0.000 1.050 183 D CB 0.678 41.509 40.800 0.053 0.000 1.221 183 D HN -0.083 nan 8.370 nan 0.000 0.589 184 Q N 0.377 120.297 119.800 0.200 0.000 2.030 184 Q HA -0.273 4.068 4.340 0.001 0.000 0.204 184 Q C 2.038 178.123 176.000 0.142 0.000 0.986 184 Q CA 2.117 58.047 55.803 0.211 0.000 0.843 184 Q CB -0.197 28.616 28.738 0.126 0.000 0.904 184 Q HN 0.694 nan 8.270 nan 0.000 0.420 185 R N -0.799 119.754 120.500 0.090 0.000 2.117 185 R HA -0.230 4.110 4.340 0.001 0.000 0.243 185 R C 2.253 178.581 176.300 0.045 0.000 1.143 185 R CA 1.786 57.919 56.100 0.055 0.000 0.968 185 R CB -1.120 29.209 30.300 0.047 0.000 0.863 185 R HN 0.401 nan 8.270 nan 0.000 0.444 186 Y N 0.955 121.206 120.300 -0.083 0.000 2.114 186 Y HA -0.161 4.390 4.550 0.001 0.000 0.284 186 Y C 1.767 177.587 175.900 -0.133 0.000 1.143 186 Y CA 1.684 59.684 58.100 -0.167 0.000 1.135 186 Y CB -0.511 37.748 38.460 -0.335 0.000 0.980 186 Y HN -0.020 nan 8.280 nan 0.000 0.499 187 F N 0.023 119.946 119.950 -0.045 0.000 2.269 187 F HA -0.181 4.346 4.527 0.000 0.000 0.301 187 F C 2.687 178.378 175.800 -0.182 0.000 1.082 187 F CA 1.515 59.427 58.000 -0.147 0.000 1.360 187 F CB -1.094 37.958 39.000 0.087 0.000 1.041 187 F HN 0.018 nan 8.300 nan 0.000 0.512 188 S N 0.359 116.080 115.700 0.035 0.000 2.353 188 S HA -0.204 4.266 4.470 0.001 0.000 0.222 188 S C 2.107 176.656 174.600 -0.085 0.000 1.035 188 S CA 1.305 59.487 58.200 -0.029 0.000 1.025 188 S CB -0.699 62.489 63.200 -0.021 0.000 0.902 188 S HN 0.322 nan 8.310 nan 0.000 0.440 189 L N 1.628 122.770 121.223 -0.136 0.000 1.990 189 L HA -0.164 4.177 4.340 0.001 0.000 0.213 189 L C 2.351 179.116 176.870 -0.174 0.000 1.072 189 L CA 2.213 56.964 54.840 -0.148 0.000 0.755 189 L CB -0.852 41.105 42.059 -0.170 0.000 0.889 189 L HN 0.273 nan 8.230 nan 0.000 0.432 190 A N -1.338 121.303 122.820 -0.298 0.000 1.898 190 A HA -0.193 4.127 4.320 0.001 0.000 0.216 190 A C 2.319 179.843 177.584 -0.100 0.000 1.181 190 A CA 2.293 54.195 52.037 -0.224 0.000 0.620 190 A CB -1.357 17.448 19.000 -0.325 0.000 0.819 190 A HN 0.636 nan 8.150 nan 0.000 0.442 191 T N -1.765 112.749 114.554 -0.067 0.000 2.821 191 T HA -0.152 4.198 4.350 0.001 0.000 0.267 191 T C 1.960 176.625 174.700 -0.059 0.000 1.046 191 T CA 1.467 63.538 62.100 -0.047 0.000 1.139 191 T CB -0.249 68.593 68.868 -0.043 0.000 0.871 191 T HN 0.391 nan 8.240 nan 0.000 0.454 192 R N 1.516 121.977 120.500 -0.065 0.000 2.075 192 R HA 0.190 4.530 4.340 0.001 0.000 0.232 192 R C 2.359 178.629 176.300 -0.050 0.000 1.126 192 R CA 1.146 57.211 56.100 -0.058 0.000 0.963 192 R CB -0.984 29.282 30.300 -0.057 0.000 0.858 192 R HN 0.524 nan 8.270 nan 0.000 0.435 193 I N 0.526 121.065 120.570 -0.052 0.000 2.163 193 I HA -0.281 3.890 4.170 0.001 0.000 0.243 193 I C 2.326 178.420 176.117 -0.038 0.000 1.085 193 I CA 1.526 62.802 61.300 -0.040 0.000 1.347 193 I CB -0.751 37.227 38.000 -0.036 0.000 1.044 193 I HN 0.318 nan 8.210 nan 0.000 0.408 194 A N 1.027 123.821 122.820 -0.044 0.000 1.883 194 A HA -0.218 4.102 4.320 0.001 0.000 0.217 194 A C 2.580 180.139 177.584 -0.042 0.000 1.186 194 A CA 2.251 54.262 52.037 -0.043 0.000 0.624 194 A CB -0.921 18.051 19.000 -0.048 0.000 0.822 194 A HN 0.466 nan 8.150 nan 0.000 0.444 195 A N -0.592 122.201 122.820 -0.045 0.000 1.902 195 A HA -0.167 4.153 4.320 0.001 0.000 0.217 195 A C 1.989 179.549 177.584 -0.040 0.000 1.181 195 A CA 2.094 54.104 52.037 -0.045 0.000 0.623 195 A CB -0.542 18.427 19.000 -0.052 0.000 0.818 195 A HN 0.612 nan 8.150 nan 0.000 0.443 196 E N -1.127 119.050 120.200 -0.038 0.000 2.077 196 E HA -0.184 4.166 4.350 0.001 0.000 0.193 196 E C 1.957 178.540 176.600 -0.028 0.000 0.989 196 E CA 1.461 57.842 56.400 -0.032 0.000 0.800 196 E CB -0.192 29.490 29.700 -0.030 0.000 0.746 196 E HN 0.378 nan 8.360 nan 0.000 0.452 197 M N -1.273 118.310 119.600 -0.029 0.000 2.149 197 M HA 0.024 4.505 4.480 0.001 0.000 0.261 197 M C 1.698 177.981 176.300 -0.028 0.000 1.064 197 M CA 1.871 57.154 55.300 -0.027 0.000 1.102 197 M CB -0.370 32.212 32.600 -0.030 0.000 1.369 197 M HN 0.387 nan 8.290 nan 0.000 0.408 198 G N -2.152 106.630 108.800 -0.031 0.000 3.288 198 G HA2 0.115 4.075 3.960 0.001 0.000 0.219 198 G HA3 0.115 4.075 3.960 0.001 0.000 0.219 198 G C 0.167 175.048 174.900 -0.032 0.000 0.944 198 G CA -0.098 44.983 45.100 -0.030 0.000 0.854 198 G HN 0.718 nan 8.290 nan 0.000 0.632 199 A N 0.350 123.149 122.820 -0.035 0.000 2.520 199 A HA 0.555 4.875 4.320 0.001 0.000 0.245 199 A C 1.246 178.810 177.584 -0.032 0.000 1.072 199 A CA 0.958 52.975 52.037 -0.034 0.000 0.761 199 A CB 0.453 19.430 19.000 -0.039 0.000 1.004 199 A HN 0.312 nan 8.150 nan 0.000 0.499 200 Q N 1.000 120.786 119.800 -0.024 0.000 2.269 200 Q HA 0.217 4.558 4.340 0.001 0.000 0.201 200 Q C -0.156 175.833 176.000 -0.019 0.000 0.946 200 Q CA 1.119 56.907 55.803 -0.024 0.000 0.877 200 Q CB 0.093 28.824 28.738 -0.012 0.000 0.963 200 Q HN 0.794 nan 8.270 nan 0.000 0.472 201 I N 0.686 121.260 120.570 0.007 0.000 2.465 201 I HA 0.312 4.483 4.170 0.001 0.000 0.291 201 I C -0.858 175.264 176.117 0.008 0.000 1.014 201 I CA -1.013 60.310 61.300 0.039 0.000 1.093 201 I CB 1.924 40.001 38.000 0.128 0.000 1.267 201 I HN -0.097 nan 8.210 nan 0.000 0.431 202 I N 5.081 125.651 120.570 -0.000 0.000 2.377 202 I HA 0.380 4.550 4.170 0.001 0.000 0.293 202 I C -0.093 176.013 176.117 -0.019 0.000 0.987 202 I CA -0.599 60.686 61.300 -0.025 0.000 1.185 202 I CB 1.536 39.511 38.000 -0.043 0.000 1.341 202 I HN 0.595 nan 8.210 nan 0.000 0.455 203 K N 3.836 124.204 120.400 -0.053 0.000 2.292 203 K HA 0.657 4.978 4.320 0.001 0.000 0.257 203 K C -0.659 175.843 176.600 -0.164 0.000 0.940 203 K CA -0.209 56.027 56.287 -0.085 0.000 0.811 203 K CB 1.768 34.212 32.500 -0.094 0.000 1.120 203 K HN 0.780 nan 8.250 nan 0.000 0.428 204 T N 1.793 116.219 114.554 -0.214 0.000 2.671 204 T HA 0.392 4.743 4.350 0.001 0.000 0.300 204 T C -1.713 172.709 174.700 -0.463 0.000 1.238 204 T CA -0.542 61.346 62.100 -0.352 0.000 1.020 204 T CB 0.284 69.026 68.868 -0.210 0.000 1.503 204 T HN 0.362 nan 8.240 nan 0.000 0.497 205 Y N 0.628 120.702 120.300 -0.376 0.000 2.376 205 Y HA 0.567 5.117 4.550 0.001 0.000 0.325 205 Y C -0.049 175.713 175.900 -0.230 0.000 1.199 205 Y CA -0.726 57.201 58.100 -0.288 0.000 1.206 205 Y CB 0.694 38.970 38.460 -0.308 0.000 1.229 205 Y HN 0.627 nan 8.280 nan 0.000 0.480 206 Y N 1.049 121.323 120.300 -0.044 0.000 2.336 206 Y HA 0.511 5.062 4.550 0.001 0.000 0.331 206 Y C -0.844 175.023 175.900 -0.055 0.000 1.211 206 Y CA -0.369 57.568 58.100 -0.272 0.000 1.346 206 Y CB 0.721 38.948 38.460 -0.387 0.000 1.271 206 Y HN 0.353 nan 8.280 nan 0.000 0.538 207 V N 6.464 125.831 119.914 -0.912 0.000 2.638 207 V HA 0.133 4.253 4.120 0.001 0.000 0.306 207 V C 0.281 176.053 176.094 -0.537 0.000 1.052 207 V CA -0.584 61.512 62.300 -0.341 0.000 0.885 207 V CB 1.829 33.691 31.823 0.064 0.000 0.999 207 V HN 0.963 nan 8.190 nan 0.000 0.424 208 E N 2.588 122.764 120.200 -0.041 0.000 2.150 208 E HA -0.064 4.287 4.350 0.001 0.000 0.193 208 E C 0.838 177.483 176.600 0.076 0.000 0.985 208 E CA 0.940 57.418 56.400 0.130 0.000 0.814 208 E CB 0.304 30.110 29.700 0.177 0.000 0.752 208 E HN 0.408 nan 8.360 nan 0.000 0.466 209 K N -0.784 119.646 120.400 0.050 0.000 2.358 209 K HA 0.300 4.621 4.320 0.001 0.000 0.260 209 K C -0.377 176.260 176.600 0.063 0.000 0.956 209 K CA 0.287 56.613 56.287 0.064 0.000 0.834 209 K CB 1.407 33.947 32.500 0.066 0.000 1.102 209 K HN 0.184 nan 8.250 nan 0.000 0.431 210 G N 4.131 112.974 108.800 0.071 0.000 2.131 210 G HA2 -0.273 3.687 3.960 0.001 0.000 0.223 210 G HA3 -0.273 3.687 3.960 0.001 0.000 0.223 210 G C 0.296 175.237 174.900 0.068 0.000 0.990 210 G CA 0.163 45.301 45.100 0.065 0.000 0.671 210 G HN 0.695 nan 8.290 nan 0.000 0.521 211 F N 1.447 121.328 119.950 -0.115 0.000 2.202 211 F HA -0.032 4.495 4.527 0.001 0.000 0.301 211 F C 2.409 178.171 175.800 -0.063 0.000 1.082 211 F CA 2.381 60.288 58.000 -0.156 0.000 1.313 211 F CB 0.050 38.857 39.000 -0.321 0.000 1.024 211 F HN 0.429 nan 8.300 nan 0.000 0.495 212 E N -0.016 120.185 120.200 0.002 0.000 2.097 212 E HA -0.279 4.072 4.350 0.001 0.000 0.196 212 E C 2.287 178.807 176.600 -0.134 0.000 1.000 212 E CA 1.628 57.990 56.400 -0.063 0.000 0.804 212 E CB -0.371 29.339 29.700 0.017 0.000 0.740 212 E HN 0.475 nan 8.360 nan 0.000 0.454 213 R N 0.444 120.887 120.500 -0.095 0.000 2.096 213 R HA -0.061 4.279 4.340 0.001 0.000 0.235 213 R C 2.489 178.705 176.300 -0.139 0.000 1.127 213 R CA 0.939 56.988 56.100 -0.086 0.000 0.968 213 R CB -0.231 30.045 30.300 -0.039 0.000 0.861 213 R HN 0.202 nan 8.270 nan 0.000 0.440 214 I N -0.148 120.293 120.570 -0.215 0.000 2.142 214 I HA -0.269 3.901 4.170 0.001 0.000 0.240 214 I C 2.160 178.080 176.117 -0.328 0.000 1.078 214 I CA 1.254 62.395 61.300 -0.266 0.000 1.343 214 I CB -0.325 37.463 38.000 -0.355 0.000 1.046 214 I HN 0.005 nan 8.210 nan 0.000 0.405 215 V N 1.123 120.749 119.914 -0.480 0.000 2.343 215 V HA -0.295 3.826 4.120 0.001 0.000 0.247 215 V C 2.711 178.683 176.094 -0.204 0.000 1.051 215 V CA 2.054 64.140 62.300 -0.357 0.000 1.036 215 V CB -0.888 30.728 31.823 -0.345 0.000 0.654 215 V HN 0.501 nan 8.190 nan 0.000 0.451 216 A N 0.231 122.950 122.820 -0.168 0.000 1.933 216 A HA -0.086 4.234 4.320 0.001 0.000 0.218 216 A C 2.318 179.844 177.584 -0.097 0.000 1.175 216 A CA 1.852 53.823 52.037 -0.110 0.000 0.628 216 A CB -0.995 17.955 19.000 -0.084 0.000 0.814 216 A HN 0.558 nan 8.150 nan 0.000 0.444 217 G N -1.865 106.873 108.800 -0.103 0.000 2.572 217 G HA2 0.075 4.035 3.960 0.001 0.000 0.216 217 G HA3 0.075 4.035 3.960 0.001 0.000 0.216 217 G C 0.603 175.452 174.900 -0.085 0.000 1.133 217 G CA 0.774 45.824 45.100 -0.083 0.000 0.791 217 G HN 0.505 nan 8.290 nan 0.000 0.538 218 C N 2.218 121.455 119.300 -0.105 0.000 2.347 218 C HA 0.529 4.989 4.460 0.001 0.000 0.353 218 C C -0.931 174.004 174.990 -0.091 0.000 1.273 218 C CA -1.873 57.087 59.018 -0.098 0.000 1.861 218 C CB 1.439 29.110 27.740 -0.115 0.000 2.420 218 C HN 0.240 nan 8.230 nan 0.000 0.542 219 P HA 0.074 nan 4.420 nan 0.000 0.255 219 P C -0.103 177.146 177.300 -0.085 0.000 1.248 219 P CA 0.676 63.731 63.100 -0.074 0.000 0.807 219 P CB -0.108 31.556 31.700 -0.059 0.000 1.150 220 V N -5.311 114.547 119.914 -0.094 0.000 3.160 220 V HA 0.699 4.820 4.120 0.001 0.000 0.310 220 V C -3.174 172.841 176.094 -0.133 0.000 1.181 220 V CA -3.389 58.844 62.300 -0.112 0.000 1.047 220 V CB 1.265 33.035 31.823 -0.088 0.000 1.068 220 V HN -0.366 nan 8.190 nan 0.000 0.441 221 P HA 0.352 nan 4.420 nan 0.000 0.266 221 P C -0.697 176.565 177.300 -0.064 0.000 1.195 221 P CA 0.419 63.391 63.100 -0.214 0.000 0.768 221 P CB 0.325 31.699 31.700 -0.543 0.000 0.838 222 I N 2.459 123.019 120.570 -0.016 0.000 2.441 222 I HA 0.328 4.499 4.170 0.001 0.000 0.295 222 I C -0.433 175.757 176.117 0.121 0.000 0.994 222 I CA -0.835 60.486 61.300 0.034 0.000 1.144 222 I CB 1.857 39.848 38.000 -0.015 0.000 1.314 222 I HN -0.026 nan 8.210 nan 0.000 0.445 223 V N 6.758 126.736 119.914 0.107 0.000 2.680 223 V HA 0.490 4.611 4.120 0.001 0.000 0.309 223 V C -0.302 175.824 176.094 0.052 0.000 1.052 223 V CA -0.666 61.694 62.300 0.100 0.000 0.908 223 V CB 2.222 34.087 31.823 0.070 0.000 1.001 223 V HN 0.549 nan 8.190 nan 0.000 0.431 224 I N 1.921 122.527 120.570 0.059 0.000 2.460 224 I HA 0.944 5.114 4.170 0.001 0.000 0.298 224 I C 0.163 176.269 176.117 -0.018 0.000 0.989 224 I CA -0.441 60.870 61.300 0.017 0.000 1.173 224 I CB 1.750 39.788 38.000 0.065 0.000 1.338 224 I HN 0.602 nan 8.210 nan 0.000 0.456 225 A N 4.034 126.791 122.820 -0.106 0.000 2.316 225 A HA 0.631 4.951 4.320 0.001 0.000 0.284 225 A C 1.154 178.832 177.584 0.157 0.000 1.115 225 A CA -0.014 52.013 52.037 -0.017 0.000 0.812 225 A CB 0.825 19.713 19.000 -0.186 0.000 1.064 225 A HN 1.053 nan 8.150 nan 0.000 0.489 226 G N 0.606 109.517 108.800 0.185 0.000 2.403 226 G HA2 0.414 4.374 3.960 0.001 0.000 0.216 226 G HA3 0.414 4.374 3.960 0.001 0.000 0.216 226 G C 1.151 176.175 174.900 0.206 0.000 1.154 226 G CA 0.986 46.180 45.100 0.156 0.000 0.784 226 G HN 2.302 nan 8.290 nan 0.000 0.538 227 G N 0.150 109.128 108.800 0.298 0.000 2.584 227 G HA2 -0.177 3.783 3.960 0.001 0.000 0.229 227 G HA3 -0.177 3.783 3.960 0.001 0.000 0.229 227 G C 0.133 175.092 174.900 0.100 0.000 1.320 227 G CA 0.086 45.317 45.100 0.218 0.000 0.891 227 G HN 1.102 nan 8.290 nan 0.000 0.573 228 K N 0.271 120.696 120.400 0.042 0.000 2.469 228 K HA 0.458 4.778 4.320 0.001 0.000 0.274 228 K C 0.492 177.077 176.600 -0.025 0.000 0.983 228 K CA 0.316 56.605 56.287 0.004 0.000 0.974 228 K CB 0.608 33.106 32.500 -0.003 0.000 0.913 228 K HN 0.687 nan 8.250 nan 0.000 0.493 229 K N 2.476 122.839 120.400 -0.062 0.000 2.489 229 K HA 0.063 4.383 4.320 0.001 0.000 0.278 229 K C -0.962 175.603 176.600 -0.058 0.000 1.000 229 K CA 0.269 56.502 56.287 -0.090 0.000 1.012 229 K CB 0.230 32.660 32.500 -0.115 0.000 0.903 229 K HN 0.600 nan 8.250 nan 0.000 0.485 230 L N 5.462 126.648 121.223 -0.062 0.000 2.309 230 L HA 0.574 4.915 4.340 0.001 0.000 0.261 230 L C -2.139 174.702 176.870 -0.048 0.000 1.021 230 L CA -2.776 52.039 54.840 -0.043 0.000 0.823 230 L CB 2.059 44.096 42.059 -0.036 0.000 1.366 230 L HN 0.685 nan 8.230 nan 0.000 0.423 231 P HA 0.025 nan 4.420 nan 0.000 0.265 231 P C -0.316 176.963 177.300 -0.035 0.000 1.193 231 P CA 0.041 63.137 63.100 -0.007 0.000 0.765 231 P CB 0.947 32.663 31.700 0.027 0.000 0.823 232 E N 2.547 122.693 120.200 -0.090 0.000 2.065 232 E HA -0.235 4.116 4.350 0.001 0.000 0.201 232 E C 2.084 178.622 176.600 -0.103 0.000 1.016 232 E CA 1.357 57.607 56.400 -0.249 0.000 0.818 232 E CB -0.502 28.780 29.700 -0.698 0.000 0.749 232 E HN 0.399 nan 8.360 nan 0.000 0.453 233 R N 0.941 121.521 120.500 0.133 0.000 2.119 233 R HA -0.243 4.097 4.340 0.001 0.000 0.246 233 R C 1.853 178.197 176.300 0.073 0.000 1.146 233 R CA 2.000 58.265 56.100 0.275 0.000 0.962 233 R CB -0.212 30.243 30.300 0.259 0.000 0.863 233 R HN 0.364 nan 8.270 nan 0.000 0.442 234 E N -0.667 119.548 120.200 0.024 0.000 2.107 234 E HA -0.107 4.244 4.350 0.001 0.000 0.191 234 E C 1.968 178.545 176.600 -0.039 0.000 0.982 234 E CA 0.918 57.311 56.400 -0.011 0.000 0.809 234 E CB -0.073 29.621 29.700 -0.011 0.000 0.756 234 E HN 0.435 nan 8.360 nan 0.000 0.459 235 A N 1.458 124.244 122.820 -0.057 0.000 1.877 235 A HA -0.158 4.162 4.320 0.001 0.000 0.216 235 A C 2.215 179.756 177.584 -0.071 0.000 1.186 235 A CA 1.007 52.998 52.037 -0.077 0.000 0.620 235 A CB -0.699 18.241 19.000 -0.100 0.000 0.822 235 A HN 0.118 nan 8.150 nan 0.000 0.443 236 L N -0.738 120.449 121.223 -0.060 0.000 2.042 236 L HA -0.215 4.125 4.340 0.001 0.000 0.210 236 L C 2.755 179.646 176.870 0.035 0.000 1.076 236 L CA 1.625 56.457 54.840 -0.013 0.000 0.749 236 L CB -0.600 41.461 42.059 0.004 0.000 0.893 236 L HN 0.426 nan 8.230 nan 0.000 0.432 237 E N 0.235 120.441 120.200 0.010 0.000 2.085 237 E HA -0.285 4.065 4.350 0.001 0.000 0.194 237 E C 2.159 178.747 176.600 -0.020 0.000 0.994 237 E CA 1.787 58.196 56.400 0.015 0.000 0.801 237 E CB -0.151 29.532 29.700 -0.029 0.000 0.743 237 E HN 0.482 nan 8.360 nan 0.000 0.453 238 M N -0.085 119.434 119.600 -0.135 0.000 2.080 238 M HA -0.212 4.269 4.480 0.001 0.000 0.260 238 M C 2.519 178.620 176.300 -0.332 0.000 1.068 238 M CA 1.778 56.866 55.300 -0.354 0.000 1.109 238 M CB -0.396 32.028 32.600 -0.293 0.000 1.342 238 M HN 0.129 nan 8.290 nan 0.000 0.405 239 C N -0.001 119.214 119.300 -0.142 0.000 2.388 239 C HA -0.234 4.227 4.460 0.001 0.000 0.277 239 C C 2.329 177.292 174.990 -0.044 0.000 1.210 239 C CA 1.451 60.420 59.018 -0.082 0.000 1.743 239 C CB -1.609 26.124 27.740 -0.010 0.000 2.047 239 C HN 0.927 nan 8.230 nan 0.000 0.458 240 W N 0.976 122.207 121.300 -0.115 0.000 2.321 240 W HA -0.211 4.449 4.660 0.000 0.000 0.306 240 W C 2.546 179.023 176.519 -0.071 0.000 1.217 240 W CA 1.757 59.064 57.345 -0.064 0.000 1.257 240 W CB -0.338 29.096 29.460 -0.043 0.000 1.145 240 W HN 0.350 nan 8.180 nan 0.000 0.509 241 Q N 0.020 119.896 119.800 0.127 0.000 2.050 241 Q HA -0.164 4.176 4.340 0.001 0.000 0.202 241 Q C 2.400 178.349 176.000 -0.086 0.000 0.980 241 Q CA 1.902 57.728 55.803 0.039 0.000 0.840 241 Q CB -1.357 27.331 28.738 -0.084 0.000 0.898 241 Q HN 0.438 nan 8.270 nan 0.000 0.424 242 A N 1.367 124.051 122.820 -0.227 0.000 1.865 242 A HA -0.179 4.141 4.320 0.001 0.000 0.217 242 A C 2.091 179.698 177.584 0.039 0.000 1.191 242 A CA 1.367 53.350 52.037 -0.091 0.000 0.623 242 A CB -0.552 18.343 19.000 -0.174 0.000 0.826 242 A HN 0.253 nan 8.150 nan 0.000 0.444 243 I N 0.382 120.890 120.570 -0.103 0.000 2.142 243 I HA -0.219 3.952 4.170 0.001 0.000 0.240 243 I C 2.190 178.179 176.117 -0.213 0.000 1.078 243 I CA 2.149 63.368 61.300 -0.135 0.000 1.343 243 I CB -1.641 36.233 38.000 -0.210 0.000 1.046 243 I HN 0.419 nan 8.210 nan 0.000 0.405 244 D N 0.774 120.904 120.400 -0.450 0.000 2.190 244 D HA -0.234 4.407 4.640 0.001 0.000 0.200 244 D C 1.846 178.055 176.300 -0.151 0.000 0.992 244 D CA 1.303 55.010 54.000 -0.488 0.000 0.854 244 D CB 0.027 40.272 40.800 -0.926 0.000 0.936 244 D HN 0.422 nan 8.370 nan 0.000 0.462 245 Q N -1.495 118.310 119.800 0.009 0.000 2.246 245 Q HA 0.317 4.658 4.340 0.001 0.000 0.202 245 Q C 0.878 176.968 176.000 0.150 0.000 0.883 245 Q CA 0.351 56.249 55.803 0.157 0.000 0.952 245 Q CB 0.947 29.916 28.738 0.385 0.000 1.078 245 Q HN 0.359 nan 8.270 nan 0.000 0.493 246 G N 0.314 109.161 108.800 0.077 0.000 2.163 246 G HA2 -0.239 3.722 3.960 0.001 0.000 0.213 246 G HA3 -0.239 3.722 3.960 0.001 0.000 0.213 246 G C 0.252 175.185 174.900 0.056 0.000 0.991 246 G CA -0.191 44.925 45.100 0.027 0.000 0.653 246 G HN 0.496 nan 8.290 nan 0.000 0.518 247 A N 0.172 123.099 122.820 0.178 0.000 2.425 247 A HA 0.682 5.002 4.320 0.001 0.000 0.242 247 A C 1.437 179.079 177.584 0.096 0.000 1.077 247 A CA 1.194 53.344 52.037 0.189 0.000 0.781 247 A CB 0.457 19.640 19.000 0.305 0.000 1.020 247 A HN 1.001 nan 8.150 nan 0.000 0.494 248 S N -0.003 115.766 115.700 0.115 0.000 2.524 248 S HA 0.449 4.919 4.470 0.001 0.000 0.215 248 S C 0.693 175.438 174.600 0.243 0.000 0.986 248 S CA 0.396 58.686 58.200 0.149 0.000 0.911 248 S CB 0.169 63.435 63.200 0.110 0.000 0.805 248 S HN 1.477 nan 8.310 nan 0.000 0.501 249 G N 0.849 109.757 108.800 0.180 0.000 2.523 249 G HA2 0.510 4.471 3.960 0.001 0.000 0.291 249 G HA3 0.510 4.471 3.960 0.001 0.000 0.291 249 G C -1.668 173.278 174.900 0.077 0.000 1.450 249 G CA -0.290 44.876 45.100 0.109 0.000 0.790 249 G HN 0.530 nan 8.290 nan 0.000 0.496 250 V N -1.720 118.221 119.914 0.046 0.000 2.789 250 V HA 0.848 4.968 4.120 0.001 0.000 0.311 250 V C -1.667 174.448 176.094 0.035 0.000 1.073 250 V CA -0.945 61.377 62.300 0.036 0.000 0.921 250 V CB 2.110 33.947 31.823 0.022 0.000 1.009 250 V HN 0.830 nan 8.190 nan 0.000 0.426 251 D N 5.331 125.757 120.400 0.044 0.000 2.440 251 D HA 0.468 5.109 4.640 0.001 0.000 0.239 251 D C -0.479 175.884 176.300 0.105 0.000 1.084 251 D CA -0.485 53.560 54.000 0.075 0.000 0.843 251 D CB 1.485 42.327 40.800 0.070 0.000 1.097 251 D HN 0.548 nan 8.370 nan 0.000 0.531 252 M N 3.774 123.441 119.600 0.111 0.000 2.069 252 M HA 0.349 4.830 4.480 0.001 0.000 0.349 252 M C 1.063 177.483 176.300 0.200 0.000 1.194 252 M CA -0.500 54.863 55.300 0.104 0.000 1.081 252 M CB 0.788 33.410 32.600 0.038 0.000 1.500 252 M HN 0.560 nan 8.290 nan 0.000 0.438 253 G N 2.926 111.897 108.800 0.284 0.000 2.632 253 G HA2 -0.036 3.925 3.960 0.001 0.000 0.220 253 G HA3 -0.036 3.925 3.960 0.001 0.000 0.220 253 G C 1.405 176.279 174.900 -0.043 0.000 1.439 253 G CA 0.122 45.631 45.100 0.681 0.000 0.934 253 G HN 0.528 nan 8.290 nan 0.000 0.536 254 R N 0.626 120.866 120.500 -0.433 0.000 2.103 254 R HA -0.028 4.312 4.340 0.001 0.000 0.242 254 R C 2.269 178.107 176.300 -0.770 0.000 1.142 254 R CA 1.284 56.725 56.100 -1.098 0.000 0.960 254 R CB -0.357 29.705 30.300 -0.396 0.000 0.858 254 R HN 0.272 nan 8.270 nan 0.000 0.439 255 N N -0.049 118.439 118.700 -0.354 0.000 2.585 255 N HA -0.094 4.647 4.740 0.001 0.000 0.188 255 N C 1.088 176.464 175.510 -0.223 0.000 1.102 255 N CA 0.984 53.895 53.050 -0.231 0.000 0.920 255 N CB 0.221 38.633 38.487 -0.124 0.000 0.963 255 N HN 0.321 nan 8.380 nan 0.000 0.447 256 I N -0.822 119.591 120.570 -0.262 0.000 3.523 256 I HA -0.049 4.121 4.170 0.001 0.000 0.244 256 I C 1.639 177.697 176.117 -0.097 0.000 1.110 256 I CA 0.195 61.434 61.300 -0.101 0.000 1.517 256 I CB -0.588 37.460 38.000 0.080 0.000 1.505 256 I HN -0.093 nan 8.210 nan 0.000 0.460 257 F N 1.255 121.211 119.950 0.010 0.000 2.307 257 F HA -0.105 4.422 4.527 0.000 0.000 0.301 257 F C 2.235 178.020 175.800 -0.025 0.000 1.076 257 F CA 0.875 58.868 58.000 -0.012 0.000 1.383 257 F CB -0.989 38.011 39.000 0.002 0.000 1.055 257 F HN 0.087 nan 8.300 nan 0.000 0.526 258 Q N 0.439 120.014 119.800 -0.375 0.000 2.354 258 Q HA 0.067 4.407 4.340 0.001 0.000 0.203 258 Q C 1.036 176.956 176.000 -0.134 0.000 0.933 258 Q CA 0.153 55.821 55.803 -0.225 0.000 0.901 258 Q CB 0.180 28.726 28.738 -0.320 0.000 1.007 258 Q HN 0.380 nan 8.270 nan 0.000 0.495 259 S N 0.829 116.453 115.700 -0.128 0.000 2.568 259 S HA -0.061 4.409 4.470 0.001 0.000 0.282 259 S C 0.557 175.142 174.600 -0.025 0.000 1.338 259 S CA -0.405 57.765 58.200 -0.050 0.000 1.045 259 S CB 0.521 63.701 63.200 -0.033 0.000 0.873 259 S HN 0.181 nan 8.310 nan 0.000 0.516 260 D N 1.293 121.692 120.400 -0.002 0.000 2.264 260 D HA -0.035 4.605 4.640 0.001 0.000 0.208 260 D C 0.193 176.286 176.300 -0.345 0.000 0.966 260 D CA 1.179 55.082 54.000 -0.161 0.000 0.864 260 D CB -0.054 40.635 40.800 -0.185 0.000 0.933 260 D HN 0.625 nan 8.370 nan 0.000 0.499 261 H N -0.650 118.446 119.070 0.044 0.000 2.348 261 H HA 0.189 4.745 4.556 0.001 0.000 0.232 261 H C -1.745 173.618 175.328 0.057 0.000 1.419 261 H CA -1.385 54.689 56.048 0.042 0.000 1.416 261 H CB 1.595 31.379 29.762 0.037 0.000 1.510 261 H HN -0.022 nan 8.280 nan 0.000 0.507 262 P HA -0.178 nan 4.420 nan 0.000 0.213 262 P C 1.921 179.222 177.300 0.002 0.000 1.170 262 P CA 0.744 63.862 63.100 0.029 0.000 0.898 262 P CB 0.453 32.157 31.700 0.006 0.000 0.787 263 V N 0.163 120.045 119.914 -0.053 0.000 2.332 263 V HA -0.303 3.818 4.120 0.001 0.000 0.248 263 V C 2.481 178.499 176.094 -0.128 0.000 1.055 263 V CA 2.323 64.505 62.300 -0.197 0.000 1.038 263 V CB -1.796 29.854 31.823 -0.288 0.000 0.651 263 V HN 0.109 nan 8.190 nan 0.000 0.450 264 A N -0.622 122.196 122.820 -0.003 0.000 1.883 264 A HA -0.316 4.005 4.320 0.001 0.000 0.217 264 A C 2.174 179.839 177.584 0.136 0.000 1.186 264 A CA 2.565 54.644 52.037 0.069 0.000 0.624 264 A CB -0.607 18.448 19.000 0.091 0.000 0.822 264 A HN 0.464 nan 8.150 nan 0.000 0.444 265 M N -0.154 119.519 119.600 0.123 0.000 2.082 265 M HA -0.152 4.328 4.480 0.001 0.000 0.258 265 M C 2.140 178.413 176.300 -0.045 0.000 1.069 265 M CA 1.965 57.230 55.300 -0.057 0.000 1.102 265 M CB -0.733 31.795 32.600 -0.120 0.000 1.336 265 M HN 0.467 nan 8.290 nan 0.000 0.404 266 M N -0.315 119.269 119.600 -0.027 0.000 2.108 266 M HA -0.260 4.220 4.480 0.001 0.000 0.261 266 M C 1.882 178.177 176.300 -0.008 0.000 1.066 266 M CA 1.751 57.045 55.300 -0.011 0.000 1.107 266 M CB -0.738 31.869 32.600 0.011 0.000 1.356 266 M HN 0.236 nan 8.290 nan 0.000 0.406 267 K N 0.628 121.018 120.400 -0.017 0.000 2.147 267 K HA -0.061 4.259 4.320 0.001 0.000 0.205 267 K C 2.153 178.774 176.600 0.035 0.000 1.049 267 K CA 1.445 57.740 56.287 0.014 0.000 0.936 267 K CB -0.478 32.026 32.500 0.005 0.000 0.722 267 K HN 0.304 nan 8.250 nan 0.000 0.446 268 A N 1.741 124.577 122.820 0.026 0.000 1.865 268 A HA -0.139 4.181 4.320 0.001 0.000 0.217 268 A C 2.523 180.122 177.584 0.025 0.000 1.191 268 A CA 1.733 53.786 52.037 0.027 0.000 0.623 268 A CB -0.831 18.147 19.000 -0.036 0.000 0.826 268 A HN 0.082 nan 8.150 nan 0.000 0.444 269 V N 0.471 120.383 119.914 -0.004 0.000 2.343 269 V HA -0.300 3.821 4.120 0.001 0.000 0.247 269 V C 2.654 178.746 176.094 -0.002 0.000 1.051 269 V CA 2.032 64.332 62.300 0.000 0.000 1.036 269 V CB -1.053 30.763 31.823 -0.011 0.000 0.654 269 V HN 0.613 nan 8.190 nan 0.000 0.451 270 Q N 0.407 120.190 119.800 -0.029 0.000 2.077 270 Q HA -0.256 4.085 4.340 0.001 0.000 0.206 270 Q C 2.492 178.472 176.000 -0.032 0.000 0.989 270 Q CA 2.063 57.797 55.803 -0.115 0.000 0.853 270 Q CB -0.585 28.102 28.738 -0.085 0.000 0.907 270 Q HN 0.661 nan 8.270 nan 0.000 0.418 271 A N 0.883 123.762 122.820 0.098 0.000 1.865 271 A HA -0.149 4.171 4.320 0.001 0.000 0.217 271 A C 2.471 180.155 177.584 0.165 0.000 1.191 271 A CA 1.696 53.855 52.037 0.203 0.000 0.623 271 A CB -0.909 18.197 19.000 0.176 0.000 0.826 271 A HN 0.206 nan 8.150 nan 0.000 0.444 272 V N -0.428 119.567 119.914 0.135 0.000 2.287 272 V HA -0.245 3.875 4.120 0.001 0.000 0.248 272 V C 2.582 178.724 176.094 0.080 0.000 1.053 272 V CA 2.099 64.491 62.300 0.153 0.000 1.027 272 V CB -0.770 31.146 31.823 0.155 0.000 0.646 272 V HN 0.386 nan 8.190 nan 0.000 0.447 273 V N -0.539 119.414 119.914 0.065 0.000 2.229 273 V HA -0.242 3.879 4.120 0.001 0.000 0.243 273 V C 2.238 178.392 176.094 0.100 0.000 1.042 273 V CA 2.250 64.600 62.300 0.084 0.000 1.000 273 V CB -0.849 31.071 31.823 0.162 0.000 0.637 273 V HN 0.610 nan 8.190 nan 0.000 0.446 274 H N -1.291 117.666 119.070 -0.188 0.000 2.403 274 H HA -0.013 4.544 4.556 0.001 0.000 0.298 274 H C 2.045 177.210 175.328 -0.272 0.000 1.059 274 H CA 1.343 57.206 56.048 -0.309 0.000 1.363 274 H CB 0.214 29.637 29.762 -0.564 0.000 1.410 274 H HN 0.494 nan 8.280 nan 0.000 0.528 275 H N -0.563 118.608 119.070 0.169 0.000 2.622 275 H HA 0.087 4.644 4.556 0.001 0.000 0.269 275 H C 0.753 176.137 175.328 0.094 0.000 0.977 275 H CA -0.010 56.104 56.048 0.111 0.000 1.179 275 H CB 0.613 30.434 29.762 0.098 0.000 1.458 275 H HN 0.361 nan 8.280 nan 0.000 0.531 276 N N 0.522 119.327 118.700 0.175 0.000 2.994 276 N HA -0.160 4.580 4.740 0.001 0.000 0.221 276 N C -0.223 175.426 175.510 0.231 0.000 0.900 276 N CA 0.466 53.608 53.050 0.153 0.000 1.008 276 N CB -0.586 37.979 38.487 0.130 0.000 1.053 276 N HN 0.357 nan 8.380 nan 0.000 0.580 277 E N 1.321 121.661 120.200 0.234 0.000 2.467 277 E HA -0.026 4.324 4.350 0.001 0.000 0.264 277 E C 0.851 177.647 176.600 0.327 0.000 1.020 277 E CA 0.650 57.185 56.400 0.225 0.000 0.945 277 E CB 0.482 30.290 29.700 0.179 0.000 0.942 277 E HN 0.356 nan 8.360 nan 0.000 0.449 278 T N -0.286 114.398 114.554 0.216 0.000 2.868 278 T HA 0.305 4.656 4.350 0.001 0.000 0.292 278 T C 1.340 176.002 174.700 -0.063 0.000 1.028 278 T CA -0.019 62.103 62.100 0.037 0.000 1.059 278 T CB 1.212 70.024 68.868 -0.094 0.000 0.991 278 T HN 0.412 nan 8.240 nan 0.000 0.531 279 A N 2.876 125.479 122.820 -0.362 0.000 1.903 279 A HA -0.152 4.169 4.320 0.001 0.000 0.219 279 A C 2.015 179.582 177.584 -0.027 0.000 1.191 279 A CA 2.382 54.340 52.037 -0.133 0.000 0.638 279 A CB -1.213 17.646 19.000 -0.234 0.000 0.823 279 A HN 0.945 nan 8.150 nan 0.000 0.451 280 D N -0.732 119.614 120.400 -0.090 0.000 2.084 280 D HA -0.132 4.508 4.640 0.001 0.000 0.194 280 D C 2.214 178.543 176.300 0.048 0.000 0.990 280 D CA 1.374 55.354 54.000 -0.032 0.000 0.826 280 D CB -0.433 40.314 40.800 -0.089 0.000 0.971 280 D HN 0.444 nan 8.370 nan 0.000 0.453 281 R N 0.698 121.218 120.500 0.032 0.000 2.096 281 R HA -0.132 4.208 4.340 0.001 0.000 0.240 281 R C 2.306 178.671 176.300 0.109 0.000 1.139 281 R CA 1.357 57.495 56.100 0.064 0.000 0.952 281 R CB -0.519 29.815 30.300 0.058 0.000 0.854 281 R HN 0.149 nan 8.270 nan 0.000 0.436 282 A N 0.934 123.824 122.820 0.117 0.000 1.869 282 A HA -0.283 4.037 4.320 0.001 0.000 0.218 282 A C 2.063 179.746 177.584 0.165 0.000 1.203 282 A CA 1.760 53.875 52.037 0.130 0.000 0.638 282 A CB -1.158 17.919 19.000 0.129 0.000 0.831 282 A HN 0.552 nan 8.150 nan 0.000 0.450 283 Y N 0.640 120.975 120.300 0.058 0.000 2.151 283 Y HA -0.283 4.267 4.550 0.001 0.000 0.284 283 Y C 2.383 178.370 175.900 0.144 0.000 1.166 283 Y CA 2.318 60.484 58.100 0.110 0.000 1.163 283 Y CB -0.167 38.328 38.460 0.058 0.000 0.974 283 Y HN 0.510 nan 8.280 nan 0.000 0.511 284 E N 0.181 120.635 120.200 0.424 0.000 2.051 284 E HA -0.227 4.123 4.350 0.001 0.000 0.192 284 E C 2.244 178.923 176.600 0.131 0.000 0.991 284 E CA 1.431 57.996 56.400 0.274 0.000 0.799 284 E CB -0.387 29.394 29.700 0.135 0.000 0.748 284 E HN 0.523 nan 8.360 nan 0.000 0.449 285 L N 0.746 122.028 121.223 0.099 0.000 2.275 285 L HA -0.143 4.197 4.340 0.001 0.000 0.215 285 L C 2.177 179.061 176.870 0.024 0.000 1.119 285 L CA 1.642 56.508 54.840 0.044 0.000 0.790 285 L CB -1.364 40.724 42.059 0.048 0.000 0.919 285 L HN 0.147 nan 8.230 nan 0.000 0.443 286 Y N 1.446 121.684 120.300 -0.104 0.000 2.053 286 Y HA -0.259 4.291 4.550 0.001 0.000 0.277 286 Y C 2.473 178.232 175.900 -0.235 0.000 1.159 286 Y CA 2.225 60.187 58.100 -0.230 0.000 1.125 286 Y CB -0.816 37.357 38.460 -0.478 0.000 0.969 286 Y HN 0.170 nan 8.280 nan 0.000 0.492 287 L N -0.328 120.588 121.223 -0.511 0.000 2.046 287 L HA -0.211 4.129 4.340 0.001 0.000 0.208 287 L C 2.956 179.647 176.870 -0.298 0.000 1.077 287 L CA 1.734 56.276 54.840 -0.496 0.000 0.747 287 L CB -0.937 41.049 42.059 -0.122 0.000 0.896 287 L HN 0.380 nan 8.230 nan 0.000 0.432 288 S N -0.216 115.393 115.700 -0.151 0.000 2.368 288 S HA -0.261 4.209 4.470 0.001 0.000 0.226 288 S C 1.911 176.438 174.600 -0.122 0.000 1.044 288 S CA 1.850 59.990 58.200 -0.099 0.000 1.062 288 S CB -0.220 62.954 63.200 -0.043 0.000 0.931 288 S HN 0.421 nan 8.310 nan 0.000 0.440 289 E N 1.208 121.324 120.200 -0.138 0.000 2.427 289 E HA 0.116 4.466 4.350 0.001 0.000 0.196 289 E C 0.871 177.392 176.600 -0.131 0.000 1.028 289 E CA 0.282 56.618 56.400 -0.107 0.000 0.864 289 E CB -0.154 29.506 29.700 -0.067 0.000 0.813 289 E HN 0.629 nan 8.360 nan 0.000 0.514 290 K N 0.000 120.249 120.400 -0.251 0.000 2.780 290 K HA 0.000 4.320 4.320 0.001 0.000 0.191 290 K CA 0.000 56.154 56.287 -0.222 0.000 0.838 290 K CB 0.000 32.160 32.500 -0.566 0.000 1.064 290 K HN 0.000 nan 8.250 nan 0.000 0.543