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 3nhn_1_A DATA FIRST_RESID 83 DATA SEQUENCE DIIVVALYDY EAIHHEDLSF QKGDQMVVLE ESXGEWWKAR SLATRKEGYI DATA SEQUENCE PSNYVARVDS LETEEWFFKG ISRKDAERQL LAPGNMLGSF MIRDSETTKG DATA SEQUENCE SYSLSVRDYD PRQGDTVKHY KIRTLDNGGF YISPRSTFST LQELVDHYKK DATA SEQUENCE GNDGLCQKLS VPCM 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 83 D HA 0.000 nan 4.640 nan 0.000 0.175 83 D C 0.000 176.241 176.300 -0.099 0.000 2.045 83 D CA 0.000 53.954 54.000 -0.077 0.000 0.868 83 D CB 0.000 40.762 40.800 -0.064 0.000 0.688 84 I N 1.406 121.898 120.570 -0.131 0.000 2.439 84 I HA 0.362 4.463 4.170 -0.114 0.000 0.285 84 I C -0.763 175.269 176.117 -0.141 0.000 1.021 84 I CA -0.837 60.367 61.300 -0.160 0.000 1.091 84 I CB 1.259 39.098 38.000 -0.268 0.000 1.242 84 I HN 0.175 nan 8.210 nan 0.000 0.439 85 I N 7.373 127.880 120.570 -0.105 0.000 2.315 85 I HA 0.364 4.465 4.170 -0.114 0.000 0.291 85 I C 0.308 176.381 176.117 -0.072 0.000 1.006 85 I CA -0.551 60.698 61.300 -0.085 0.000 1.265 85 I CB 1.353 39.310 38.000 -0.072 0.000 1.387 85 I HN 0.216 nan 8.210 nan 0.000 0.475 86 V N 5.230 125.106 119.914 -0.062 0.000 2.994 86 V HA 0.787 4.838 4.120 -0.114 0.000 0.318 86 V C -0.369 175.688 176.094 -0.062 0.000 1.085 86 V CA -0.911 61.371 62.300 -0.029 0.000 0.998 86 V CB 2.414 34.262 31.823 0.042 0.000 1.063 86 V HN 0.465 nan 8.190 nan 0.000 0.447 87 V N 1.487 121.363 119.914 -0.063 0.000 2.656 87 V HA 0.863 4.914 4.120 -0.114 0.000 0.307 87 V C 0.446 176.468 176.094 -0.121 0.000 1.051 87 V CA -0.069 62.178 62.300 -0.089 0.000 0.893 87 V CB 1.509 33.291 31.823 -0.068 0.000 0.999 87 V HN 1.672 nan 8.190 nan 0.000 0.426 88 A N 6.010 128.740 122.820 -0.150 0.000 2.488 88 A HA 0.460 4.712 4.320 -0.114 0.000 0.249 88 A C 0.737 178.261 177.584 -0.099 0.000 1.083 88 A CA -0.019 51.952 52.037 -0.111 0.000 0.768 88 A CB 0.257 19.279 19.000 0.038 0.000 1.017 88 A HN 1.022 nan 8.150 nan 0.000 0.496 89 L N 1.327 122.381 121.223 -0.282 0.000 2.307 89 L HA 0.111 4.383 4.340 -0.114 0.000 0.211 89 L C -0.212 176.198 176.870 -0.766 0.000 1.099 89 L CA 0.669 55.111 54.840 -0.664 0.000 0.816 89 L CB -0.336 41.025 42.059 -1.162 0.000 0.952 89 L HN 0.785 nan 8.230 nan 0.000 0.455 90 Y N -2.240 118.033 120.300 -0.045 0.000 2.677 90 Y HA 0.408 4.890 4.550 -0.114 0.000 0.334 90 Y C -0.631 175.314 175.900 0.076 0.000 1.154 90 Y CA -2.228 55.790 58.100 -0.136 0.000 1.070 90 Y CB 0.236 38.361 38.460 -0.558 0.000 1.294 90 Y HN -0.247 nan 8.280 nan 0.000 0.475 91 D N 0.126 120.640 120.400 0.191 0.000 2.304 91 D HA 0.203 4.775 4.640 -0.114 0.000 0.247 91 D C -1.398 174.963 176.300 0.102 0.000 1.089 91 D CA 0.251 54.310 54.000 0.099 0.000 0.910 91 D CB 0.586 41.427 40.800 0.068 0.000 1.199 91 D HN 0.451 nan 8.370 nan 0.000 0.426 92 Y N 1.320 121.340 120.300 -0.467 0.000 2.402 92 Y HA 0.166 4.648 4.550 -0.114 0.000 0.325 92 Y C -0.871 174.864 175.900 -0.275 0.000 1.009 92 Y CA -1.355 56.478 58.100 -0.445 0.000 1.278 92 Y CB 0.730 38.572 38.460 -1.029 0.000 1.105 92 Y HN 0.364 nan 8.280 nan 0.000 0.476 93 E N 4.662 124.630 120.200 -0.387 0.000 2.003 93 E HA 0.594 4.876 4.350 -0.114 0.000 0.279 93 E C -0.375 175.821 176.600 -0.675 0.000 1.132 93 E CA -0.477 55.685 56.400 -0.398 0.000 0.888 93 E CB 0.794 30.391 29.700 -0.172 0.000 1.056 93 E HN 0.631 nan 8.360 nan 0.000 0.399 94 A N 4.231 126.616 122.820 -0.725 0.000 2.280 94 A HA 0.321 4.572 4.320 -0.114 0.000 0.268 94 A C 0.702 178.166 177.584 -0.200 0.000 1.111 94 A CA -0.526 51.182 52.037 -0.549 0.000 0.814 94 A CB 0.297 19.135 19.000 -0.269 0.000 1.093 94 A HN 0.770 nan 8.150 nan 0.000 0.498 95 I N -1.689 118.847 120.570 -0.055 0.000 4.770 95 I HA 0.121 4.222 4.170 -0.114 0.000 0.327 95 I C 0.643 176.779 176.117 0.031 0.000 1.271 95 I CA 0.542 61.836 61.300 -0.010 0.000 1.320 95 I CB -1.076 36.931 38.000 0.011 0.000 1.319 95 I HN 0.673 nan 8.210 nan 0.000 0.462 96 H N 1.698 120.765 119.070 -0.006 0.000 2.479 96 H HA 0.302 4.790 4.556 -0.114 0.000 0.335 96 H C 0.979 176.366 175.328 0.098 0.000 1.142 96 H CA 0.080 56.127 56.048 -0.001 0.000 1.234 96 H CB 1.384 31.129 29.762 -0.029 0.000 1.503 96 H HN 0.139 nan 8.280 nan 0.000 0.510 97 H N 2.682 121.577 119.070 -0.292 0.000 2.280 97 H HA -0.249 4.239 4.556 -0.114 0.000 0.284 97 H C 0.254 175.671 175.328 0.148 0.000 1.108 97 H CA 2.119 58.123 56.048 -0.072 0.000 1.163 97 H CB 0.409 30.089 29.762 -0.137 0.000 1.358 97 H HN 0.566 nan 8.280 nan 0.000 0.505 98 E N 1.136 121.635 120.200 0.499 0.000 2.405 98 E HA 0.125 4.406 4.350 -0.114 0.000 0.214 98 E C -1.161 175.658 176.600 0.366 0.000 1.101 98 E CA 0.033 56.645 56.400 0.355 0.000 1.254 98 E CB 0.412 30.320 29.700 0.347 0.000 1.240 98 E HN 0.308 nan 8.360 nan 0.000 0.439 99 D N 0.690 121.295 120.400 0.342 0.000 2.425 99 D HA 0.167 4.739 4.640 -0.114 0.000 0.240 99 D C -0.902 175.609 176.300 0.352 0.000 1.080 99 D CA -0.765 53.467 54.000 0.386 0.000 0.836 99 D CB 1.349 42.378 40.800 0.382 0.000 1.125 99 D HN 0.042 nan 8.370 nan 0.000 0.525 100 L N 2.226 123.695 121.223 0.411 0.000 2.361 100 L HA 0.282 4.553 4.340 -0.114 0.000 0.278 100 L C 0.150 177.320 176.870 0.500 0.000 1.113 100 L CA 0.276 55.340 54.840 0.373 0.000 0.849 100 L CB 0.457 42.720 42.059 0.341 0.000 1.155 100 L HN 0.180 nan 8.230 nan 0.000 0.452 101 S N 4.730 120.585 115.700 0.260 0.000 2.641 101 S HA 0.748 5.149 4.470 -0.114 0.000 0.261 101 S C -0.542 174.267 174.600 0.347 0.000 1.257 101 S CA 0.032 58.292 58.200 0.100 0.000 0.983 101 S CB 0.572 63.740 63.200 -0.054 0.000 0.990 101 S HN 0.584 nan 8.310 nan 0.000 0.572 102 F N -2.123 117.955 119.950 0.212 0.000 2.978 102 F HA 0.513 4.971 4.527 -0.114 0.000 0.324 102 F C -1.219 174.673 175.800 0.153 0.000 1.157 102 F CA -1.268 56.835 58.000 0.171 0.000 0.879 102 F CB 0.779 39.890 39.000 0.184 0.000 1.364 102 F HN 0.245 nan 8.300 nan 0.000 0.465 103 Q N 1.419 121.445 119.800 0.376 0.000 2.306 103 Q HA 0.284 4.556 4.340 -0.114 0.000 0.265 103 Q C -0.955 175.231 176.000 0.309 0.000 1.022 103 Q CA -1.135 54.812 55.803 0.240 0.000 0.853 103 Q CB 2.513 31.340 28.738 0.147 0.000 1.327 103 Q HN 0.765 nan 8.270 nan 0.000 0.449 104 K N 0.040 120.570 120.400 0.217 0.000 2.491 104 K HA 0.016 4.267 4.320 -0.114 0.000 0.279 104 K C 0.740 177.397 176.600 0.095 0.000 1.026 104 K CA 1.453 57.834 56.287 0.157 0.000 1.070 104 K CB -0.195 32.364 32.500 0.097 0.000 0.887 104 K HN 0.838 nan 8.250 nan 0.000 0.481 105 G N 3.158 111.991 108.800 0.055 0.000 2.258 105 G HA2 -0.230 3.661 3.960 -0.114 0.000 0.233 105 G HA3 -0.230 3.661 3.960 -0.114 0.000 0.233 105 G C -0.299 174.609 174.900 0.015 0.000 1.006 105 G CA 0.093 45.202 45.100 0.016 0.000 0.620 105 G HN 0.730 nan 8.290 nan 0.000 0.511 106 D N 1.652 122.086 120.400 0.057 0.000 2.472 106 D HA 0.422 4.994 4.640 -0.114 0.000 0.237 106 D C 0.834 177.114 176.300 -0.034 0.000 1.141 106 D CA 0.700 54.724 54.000 0.040 0.000 0.875 106 D CB 0.512 41.385 40.800 0.122 0.000 1.192 106 D HN 0.532 nan 8.370 nan 0.000 0.450 107 Q N 0.974 120.754 119.800 -0.034 0.000 2.248 107 Q HA 0.727 4.998 4.340 -0.114 0.000 0.263 107 Q C -0.541 175.422 176.000 -0.061 0.000 1.007 107 Q CA -0.718 55.049 55.803 -0.060 0.000 0.877 107 Q CB 1.748 30.458 28.738 -0.047 0.000 1.315 107 Q HN 0.381 nan 8.270 nan 0.000 0.454 108 M N 0.811 120.367 119.600 -0.073 0.000 2.294 108 M HA 0.277 4.688 4.480 -0.114 0.000 0.280 108 M C -1.212 175.051 176.300 -0.063 0.000 1.085 108 M CA -0.766 54.495 55.300 -0.065 0.000 0.969 108 M CB 1.864 34.406 32.600 -0.098 0.000 1.770 108 M HN 0.176 nan 8.290 nan 0.000 0.485 109 V N 3.228 123.110 119.914 -0.054 0.000 2.470 109 V HA 0.166 4.217 4.120 -0.114 0.000 0.276 109 V C 0.022 176.071 176.094 -0.075 0.000 1.040 109 V CA -0.378 61.882 62.300 -0.066 0.000 1.008 109 V CB 1.264 33.054 31.823 -0.055 0.000 0.990 109 V HN 0.648 nan 8.190 nan 0.000 0.477 110 V N 7.608 127.451 119.914 -0.118 0.000 2.461 110 V HA 0.228 4.280 4.120 -0.114 0.000 0.275 110 V C 0.717 176.724 176.094 -0.145 0.000 1.047 110 V CA 0.208 62.418 62.300 -0.150 0.000 0.955 110 V CB 1.264 32.895 31.823 -0.319 0.000 0.988 110 V HN 0.724 nan 8.190 nan 0.000 0.471 111 L N 4.139 125.300 121.223 -0.104 0.000 2.428 111 L HA 0.285 4.556 4.340 -0.114 0.000 0.190 111 L C 1.244 178.067 176.870 -0.079 0.000 1.255 111 L CA 0.243 55.032 54.840 -0.086 0.000 0.848 111 L CB -0.203 41.811 42.059 -0.075 0.000 1.088 111 L HN 0.749 nan 8.230 nan 0.000 0.500 112 E N 0.238 120.409 120.200 -0.047 0.000 3.029 112 E HA 0.429 4.711 4.350 -0.114 0.000 0.249 112 E C -1.085 175.553 176.600 0.063 0.000 1.089 112 E CA -0.776 55.628 56.400 0.006 0.000 1.089 112 E CB 0.714 30.440 29.700 0.042 0.000 1.428 112 E HN 0.203 nan 8.360 nan 0.000 0.555 113 E N -0.049 120.249 120.200 0.163 0.000 2.349 113 E HA 0.336 4.618 4.350 -0.114 0.000 0.290 113 E C -1.403 175.386 176.600 0.315 0.000 0.901 113 E CA -0.482 56.097 56.400 0.299 0.000 0.800 113 E CB 1.845 31.673 29.700 0.213 0.000 1.303 113 E HN 0.310 nan 8.360 nan 0.000 0.397 117 E N 0.153 120.420 120.200 0.112 0.000 2.472 117 E HA 0.101 4.383 4.350 -0.114 0.000 0.196 117 E C -0.589 175.867 176.600 -0.239 0.000 1.033 117 E CA -0.257 56.081 56.400 -0.103 0.000 0.886 117 E CB 0.229 29.819 29.700 -0.184 0.000 0.944 117 E HN 0.385 nan 8.360 nan 0.000 0.492 118 W N 1.258 122.534 121.300 -0.041 0.000 2.335 118 W HA 0.300 4.892 4.660 -0.114 0.000 0.307 118 W C -0.319 176.367 176.519 0.279 0.000 1.117 118 W CA -0.780 56.584 57.345 0.032 0.000 1.228 118 W CB 0.441 29.933 29.460 0.053 0.000 1.240 118 W HN -0.071 nan 8.180 nan 0.000 0.468 119 W N 3.630 125.096 121.300 0.276 0.000 2.351 119 W HA 0.301 4.892 4.660 -0.115 0.000 0.311 119 W C 0.158 176.802 176.519 0.207 0.000 1.168 119 W CA -2.007 55.455 57.345 0.194 0.000 1.200 119 W CB 0.766 30.268 29.460 0.071 0.000 1.221 119 W HN 0.147 nan 8.180 nan 0.000 0.519 120 K N 2.652 123.232 120.400 0.301 0.000 2.276 120 K HA 0.605 4.856 4.320 -0.114 0.000 0.285 120 K C -0.359 176.234 176.600 -0.012 0.000 1.062 120 K CA 0.043 56.294 56.287 -0.060 0.000 0.918 120 K CB 0.506 32.736 32.500 -0.449 0.000 1.055 120 K HN 0.436 nan 8.250 nan 0.000 0.477 121 A N 3.851 126.680 122.820 0.014 0.000 2.389 121 A HA 0.689 4.940 4.320 -0.114 0.000 0.293 121 A C -1.153 176.428 177.584 -0.005 0.000 1.186 121 A CA -0.879 51.163 52.037 0.009 0.000 0.828 121 A CB 1.253 20.278 19.000 0.043 0.000 1.369 121 A HN 0.706 nan 8.150 nan 0.000 0.446 122 R N 1.184 121.679 120.500 -0.009 0.000 2.487 122 R HA 0.336 4.607 4.340 -0.114 0.000 0.288 122 R C -0.507 175.796 176.300 0.006 0.000 1.394 122 R CA -0.018 56.081 56.100 -0.002 0.000 1.155 122 R CB 0.873 31.163 30.300 -0.017 0.000 1.156 122 R HN 0.823 nan 8.270 nan 0.000 0.553 123 S N 2.821 118.541 115.700 0.033 0.000 2.599 123 S HA -0.088 4.313 4.470 -0.114 0.000 0.303 123 S C 1.031 175.643 174.600 0.020 0.000 1.267 123 S CA -0.168 58.054 58.200 0.037 0.000 1.055 123 S CB 0.363 63.614 63.200 0.086 0.000 0.790 123 S HN 0.591 nan 8.310 nan 0.000 0.500 124 L N 4.534 125.762 121.223 0.009 0.000 2.627 124 L HA 0.335 4.607 4.340 -0.114 0.000 0.232 124 L C 1.246 178.123 176.870 0.011 0.000 1.150 124 L CA 1.010 55.851 54.840 0.001 0.000 0.917 124 L CB -0.664 41.387 42.059 -0.013 0.000 1.104 124 L HN 0.840 nan 8.230 nan 0.000 0.445 125 A N -2.335 120.500 122.820 0.026 0.000 2.018 125 A HA 0.108 4.360 4.320 -0.114 0.000 0.201 125 A C 1.965 179.568 177.584 0.031 0.000 1.892 125 A CA 0.726 52.781 52.037 0.029 0.000 0.962 125 A CB -0.378 18.648 19.000 0.043 0.000 1.195 125 A HN 0.265 nan 8.150 nan 0.000 0.615 126 T N -0.898 113.683 114.554 0.045 0.000 2.635 126 T HA -0.173 4.108 4.350 -0.114 0.000 0.267 126 T C 1.361 176.080 174.700 0.031 0.000 1.040 126 T CA 2.153 64.279 62.100 0.043 0.000 1.156 126 T CB -0.257 68.648 68.868 0.061 0.000 0.863 126 T HN 0.604 nan 8.240 nan 0.000 0.430 127 R N -0.400 120.118 120.500 0.029 0.000 3.408 127 R HA -0.092 4.179 4.340 -0.114 0.000 0.494 127 R C -0.206 176.106 176.300 0.020 0.000 0.800 127 R CA 1.225 57.336 56.100 0.018 0.000 1.331 127 R CB -1.519 28.788 30.300 0.012 0.000 2.035 127 R HN 0.363 nan 8.270 nan 0.000 0.464 128 K N 1.355 121.775 120.400 0.033 0.000 2.098 128 K HA 0.359 4.611 4.320 -0.114 0.000 0.261 128 K C -0.680 175.947 176.600 0.044 0.000 0.987 128 K CA -0.323 55.985 56.287 0.035 0.000 0.916 128 K CB 0.946 33.471 32.500 0.043 0.000 1.039 128 K HN 0.240 nan 8.250 nan 0.000 0.455 129 E N 0.686 120.906 120.200 0.033 0.000 2.202 129 E HA 0.660 4.941 4.350 -0.114 0.000 0.272 129 E C -0.446 176.181 176.600 0.045 0.000 0.951 129 E CA -1.142 55.270 56.400 0.021 0.000 0.813 129 E CB 1.807 31.497 29.700 -0.017 0.000 1.151 129 E HN 0.735 nan 8.360 nan 0.000 0.398 130 G N 0.921 109.745 108.800 0.041 0.000 2.466 130 G HA2 0.270 4.162 3.960 -0.114 0.000 0.291 130 G HA3 0.270 4.162 3.960 -0.114 0.000 0.291 130 G C -1.919 173.047 174.900 0.110 0.000 1.460 130 G CA -0.843 44.321 45.100 0.106 0.000 0.791 130 G HN 0.311 nan 8.290 nan 0.000 0.505 131 Y N 0.016 120.455 120.300 0.233 0.000 2.309 131 Y HA 0.614 5.095 4.550 -0.114 0.000 0.327 131 Y C 1.270 177.449 175.900 0.466 0.000 1.172 131 Y CA 0.037 58.316 58.100 0.297 0.000 1.280 131 Y CB 1.284 39.850 38.460 0.176 0.000 1.234 131 Y HN 0.615 nan 8.280 nan 0.000 0.512 132 I N 0.266 121.201 120.570 0.607 0.000 3.042 132 I HA 0.649 4.750 4.170 -0.114 0.000 0.310 132 I C -2.976 173.150 176.117 0.016 0.000 1.117 132 I CA -3.333 58.190 61.300 0.373 0.000 1.003 132 I CB 2.531 40.715 38.000 0.308 0.000 1.228 132 I HN 0.226 nan 8.210 nan 0.000 0.443 133 P HA 0.175 nan 4.420 nan 0.000 0.280 133 P C 0.654 177.635 177.300 -0.532 0.000 1.386 133 P CA -0.316 62.311 63.100 -0.789 0.000 0.899 133 P CB 1.098 32.173 31.700 -1.042 0.000 1.098 134 S N 3.157 118.403 115.700 -0.756 0.000 2.413 134 S HA -0.268 4.133 4.470 -0.114 0.000 0.237 134 S C 1.489 175.679 174.600 -0.683 0.000 1.044 134 S CA 1.649 59.123 58.200 -1.211 0.000 1.024 134 S CB -1.086 60.865 63.200 -2.080 0.000 0.829 134 S HN 0.494 nan 8.310 nan 0.000 0.475 135 N N -0.021 118.431 118.700 -0.413 0.000 2.461 135 N HA -0.057 4.614 4.740 -0.114 0.000 0.188 135 N C 0.740 176.337 175.510 0.144 0.000 1.134 135 N CA 0.371 53.338 53.050 -0.139 0.000 0.878 135 N CB -0.628 37.801 38.487 -0.098 0.000 0.972 135 N HN 0.482 nan 8.380 nan 0.000 0.456 136 Y N 0.561 120.802 120.300 -0.097 0.000 2.478 136 Y HA 0.242 4.724 4.550 -0.114 0.000 0.261 136 Y C 1.211 177.058 175.900 -0.090 0.000 1.127 136 Y CA -0.546 57.595 58.100 0.068 0.000 1.288 136 Y CB 0.358 38.956 38.460 0.230 0.000 1.084 136 Y HN 0.062 nan 8.280 nan 0.000 0.530 137 V N -2.225 117.693 119.914 0.007 0.000 3.158 137 V HA 1.006 5.057 4.120 -0.114 0.000 0.315 137 V C -0.781 175.312 176.094 -0.002 0.000 1.148 137 V CA -1.062 61.210 62.300 -0.047 0.000 1.042 137 V CB 1.500 33.311 31.823 -0.020 0.000 1.101 137 V HN -0.062 nan 8.190 nan 0.000 0.448 138 A N 1.783 124.617 122.820 0.024 0.000 2.513 138 A HA 0.724 4.975 4.320 -0.114 0.000 0.296 138 A C -0.198 177.421 177.584 0.057 0.000 1.052 138 A CA -0.529 51.547 52.037 0.063 0.000 0.714 138 A CB 1.307 20.311 19.000 0.005 0.000 1.279 138 A HN 1.494 nan 8.150 nan 0.000 0.397 139 R N 1.143 121.694 120.500 0.086 0.000 2.862 139 R HA 0.201 4.473 4.340 -0.114 0.000 0.267 139 R C 0.645 176.944 176.300 -0.001 0.000 0.995 139 R CA 0.712 56.826 56.100 0.023 0.000 1.140 139 R CB 0.229 30.539 30.300 0.017 0.000 1.031 139 R HN 1.258 nan 8.270 nan 0.000 0.459 140 V N -2.008 117.887 119.914 -0.031 0.000 2.721 140 V HA 0.097 4.148 4.120 -0.114 0.000 0.236 140 V C 1.183 177.234 176.094 -0.071 0.000 1.116 140 V CA 1.496 63.766 62.300 -0.050 0.000 1.148 140 V CB -0.748 31.033 31.823 -0.070 0.000 0.886 140 V HN 1.122 nan 8.190 nan 0.000 0.490 141 D N 1.372 121.724 120.400 -0.079 0.000 2.235 141 D HA -0.215 4.356 4.640 -0.114 0.000 0.173 141 D C 0.739 176.935 176.300 -0.173 0.000 1.522 141 D CA 1.530 55.469 54.000 -0.101 0.000 1.559 141 D CB -1.991 38.758 40.800 -0.085 0.000 1.362 141 D HN 1.515 nan 8.370 nan 0.000 0.511 142 S N 0.605 116.179 115.700 -0.211 0.000 3.129 142 S HA 0.054 4.455 4.470 -0.114 0.000 0.371 142 S C 1.577 176.033 174.600 -0.240 0.000 1.196 142 S CA 0.788 58.822 58.200 -0.276 0.000 0.989 142 S CB 0.828 63.903 63.200 -0.207 0.000 0.695 142 S HN 1.197 nan 8.310 nan 0.000 0.499 143 L N 0.464 121.506 121.223 -0.302 0.000 4.749 143 L HA -0.279 3.992 4.340 -0.114 0.000 0.383 143 L C 1.686 178.179 176.870 -0.629 0.000 0.807 143 L CA 2.748 57.271 54.840 -0.529 0.000 2.464 143 L CB -1.303 40.332 42.059 -0.706 0.000 0.940 143 L HN 0.946 nan 8.230 nan 0.000 0.659 144 E N -0.932 118.992 120.200 -0.459 0.000 2.445 144 E HA 0.103 4.384 4.350 -0.114 0.000 0.189 144 E C 1.631 178.072 176.600 -0.265 0.000 1.069 144 E CA 0.853 57.077 56.400 -0.294 0.000 0.871 144 E CB -0.340 29.256 29.700 -0.173 0.000 0.991 144 E HN 0.816 nan 8.360 nan 0.000 0.481 145 T N -1.406 112.970 114.554 -0.297 0.000 3.088 145 T HA -0.014 4.267 4.350 -0.114 0.000 0.259 145 T C 0.534 175.039 174.700 -0.325 0.000 1.122 145 T CA 0.035 61.985 62.100 -0.250 0.000 1.095 145 T CB 0.123 68.872 68.868 -0.198 0.000 0.930 145 T HN -0.135 nan 8.240 nan 0.000 0.508 146 E N 1.649 121.549 120.200 -0.499 0.000 2.197 146 E HA 0.316 4.597 4.350 -0.114 0.000 0.281 146 E C 0.301 176.527 176.600 -0.623 0.000 0.995 146 E CA -0.400 55.537 56.400 -0.772 0.000 0.808 146 E CB 1.690 30.419 29.700 -1.617 0.000 1.093 146 E HN 0.247 nan 8.360 nan 0.000 0.394 147 E N 2.133 122.059 120.200 -0.456 0.000 2.409 147 E HA -0.096 4.185 4.350 -0.114 0.000 0.198 147 E C 1.071 177.583 176.600 -0.147 0.000 1.024 147 E CA 0.864 57.103 56.400 -0.269 0.000 0.861 147 E CB 0.052 29.677 29.700 -0.125 0.000 0.788 147 E HN 0.650 nan 8.360 nan 0.000 0.521 148 W N -1.543 119.768 121.300 0.019 0.000 3.211 148 W HA 0.250 4.842 4.660 -0.113 0.000 0.292 148 W C -0.110 176.553 176.519 0.239 0.000 1.268 148 W CA -0.701 56.704 57.345 0.100 0.000 1.702 148 W CB -0.469 29.086 29.460 0.159 0.000 1.092 148 W HN -0.112 nan 8.180 nan 0.000 0.643 149 F N 2.435 122.395 119.950 0.016 0.000 2.411 149 F HA 0.413 4.872 4.527 -0.112 0.000 0.355 149 F C -1.064 174.715 175.800 -0.035 0.000 1.117 149 F CA -0.964 57.099 58.000 0.104 0.000 1.139 149 F CB 0.468 39.361 39.000 -0.178 0.000 1.120 149 F HN -0.333 nan 8.300 nan 0.000 0.493 150 F N 6.012 125.718 119.950 -0.407 0.000 2.382 150 F HA 0.340 4.801 4.527 -0.110 0.000 0.361 150 F C 0.052 175.617 175.800 -0.390 0.000 1.109 150 F CA -0.932 56.924 58.000 -0.239 0.000 1.031 150 F CB 1.193 40.103 39.000 -0.151 0.000 1.234 150 F HN 0.335 nan 8.300 nan 0.000 0.445 151 K N 1.824 122.250 120.400 0.043 0.000 2.298 151 K HA 0.452 4.703 4.320 -0.114 0.000 0.280 151 K C 0.909 177.584 176.600 0.126 0.000 1.032 151 K CA 0.269 56.691 56.287 0.225 0.000 0.958 151 K CB 0.706 33.483 32.500 0.461 0.000 0.978 151 K HN 0.866 nan 8.250 nan 0.000 0.472 152 G N 4.301 113.173 108.800 0.120 0.000 2.371 152 G HA2 -0.266 3.625 3.960 -0.114 0.000 0.299 152 G HA3 -0.266 3.625 3.960 -0.114 0.000 0.299 152 G C -0.303 174.632 174.900 0.057 0.000 1.014 152 G CA 0.418 45.570 45.100 0.087 0.000 1.097 152 G HN 0.642 nan 8.290 nan 0.000 0.512 153 I N 0.918 121.509 120.570 0.036 0.000 2.433 153 I HA 0.538 4.640 4.170 -0.114 0.000 0.292 153 I C 0.916 177.037 176.117 0.007 0.000 1.001 153 I CA -0.663 60.654 61.300 0.029 0.000 1.119 153 I CB 1.484 39.508 38.000 0.040 0.000 1.289 153 I HN 0.369 nan 8.210 nan 0.000 0.438 154 S N 6.734 122.435 115.700 0.002 0.000 2.593 154 S HA 0.279 4.680 4.470 -0.114 0.000 0.269 154 S C 1.237 175.819 174.600 -0.029 0.000 1.334 154 S CA -0.605 57.586 58.200 -0.014 0.000 1.015 154 S CB 1.497 64.689 63.200 -0.014 0.000 0.912 154 S HN 0.729 nan 8.310 nan 0.000 0.541 155 R N 1.160 121.626 120.500 -0.058 0.000 2.112 155 R HA -0.121 4.150 4.340 -0.114 0.000 0.242 155 R C 1.682 177.944 176.300 -0.062 0.000 1.137 155 R CA 1.679 57.714 56.100 -0.107 0.000 0.944 155 R CB -0.487 29.695 30.300 -0.196 0.000 0.857 155 R HN 0.658 nan 8.270 nan 0.000 0.435 156 K N 0.052 120.421 120.400 -0.052 0.000 2.228 156 K HA -0.062 4.189 4.320 -0.114 0.000 0.202 156 K C 1.603 178.199 176.600 -0.008 0.000 1.051 156 K CA 0.785 57.059 56.287 -0.022 0.000 0.960 156 K CB -0.063 32.420 32.500 -0.029 0.000 0.743 156 K HN 0.183 nan 8.250 nan 0.000 0.458 157 D N 1.132 121.524 120.400 -0.013 0.000 2.144 157 D HA -0.108 4.463 4.640 -0.114 0.000 0.199 157 D C 1.750 178.031 176.300 -0.032 0.000 0.984 157 D CA 1.064 55.055 54.000 -0.014 0.000 0.834 157 D CB -0.048 40.748 40.800 -0.006 0.000 0.955 157 D HN 0.121 nan 8.370 nan 0.000 0.465 158 A N 1.120 123.920 122.820 -0.033 0.000 1.972 158 A HA -0.214 4.037 4.320 -0.114 0.000 0.219 158 A C 2.004 179.553 177.584 -0.059 0.000 1.169 158 A CA 1.436 53.430 52.037 -0.072 0.000 0.635 158 A CB -0.419 18.565 19.000 -0.026 0.000 0.810 158 A HN 0.282 nan 8.150 nan 0.000 0.446 159 E N -0.315 119.893 120.200 0.012 0.000 2.046 159 E HA -0.151 4.130 4.350 -0.114 0.000 0.190 159 E C 2.188 178.771 176.600 -0.029 0.000 0.982 159 E CA 0.893 57.295 56.400 0.004 0.000 0.800 159 E CB -0.266 29.469 29.700 0.058 0.000 0.756 159 E HN 0.531 nan 8.360 nan 0.000 0.449 160 R N 0.693 121.179 120.500 -0.023 0.000 2.152 160 R HA -0.120 4.151 4.340 -0.114 0.000 0.232 160 R C 2.402 178.678 176.300 -0.040 0.000 1.117 160 R CA 0.965 57.050 56.100 -0.024 0.000 0.981 160 R CB -0.042 30.250 30.300 -0.015 0.000 0.870 160 R HN 0.207 nan 8.270 nan 0.000 0.451 161 Q N 0.580 120.337 119.800 -0.072 0.000 1.990 161 Q HA -0.110 4.161 4.340 -0.114 0.000 0.200 161 Q C 2.312 178.249 176.000 -0.106 0.000 0.980 161 Q CA 1.425 57.165 55.803 -0.105 0.000 0.832 161 Q CB -0.342 28.268 28.738 -0.214 0.000 0.897 161 Q HN 0.311 nan 8.270 nan 0.000 0.427 162 L N 0.238 121.384 121.223 -0.127 0.000 2.093 162 L HA -0.136 4.136 4.340 -0.114 0.000 0.208 162 L C 2.432 179.269 176.870 -0.054 0.000 1.085 162 L CA 0.765 55.544 54.840 -0.101 0.000 0.755 162 L CB -0.424 41.570 42.059 -0.107 0.000 0.904 162 L HN 0.107 nan 8.230 nan 0.000 0.435 163 L N -0.303 120.894 121.223 -0.043 0.000 2.217 163 L HA 0.022 4.294 4.340 -0.114 0.000 0.211 163 L C 1.516 178.377 176.870 -0.015 0.000 1.107 163 L CA -0.239 54.589 54.840 -0.020 0.000 0.783 163 L CB -0.420 41.631 42.059 -0.013 0.000 0.919 163 L HN 0.192 nan 8.230 nan 0.000 0.442 164 A N 0.628 123.435 122.820 -0.021 0.000 2.561 164 A HA 0.170 4.422 4.320 -0.114 0.000 0.234 164 A C -2.015 175.563 177.584 -0.010 0.000 1.055 164 A CA -0.964 51.066 52.037 -0.013 0.000 0.756 164 A CB -0.607 18.385 19.000 -0.014 0.000 0.986 164 A HN -0.003 nan 8.150 nan 0.000 0.505 165 P HA 0.191 nan 4.420 nan 0.000 0.270 165 P C 1.244 178.542 177.300 -0.002 0.000 1.216 165 P CA 1.705 64.804 63.100 -0.003 0.000 0.788 165 P CB 0.353 32.053 31.700 -0.000 0.000 0.883 166 G N -0.547 108.252 108.800 -0.002 0.000 2.284 166 G HA2 -0.198 3.693 3.960 -0.114 0.000 0.230 166 G HA3 -0.198 3.693 3.960 -0.114 0.000 0.230 166 G C 0.435 175.334 174.900 -0.002 0.000 1.021 166 G CA -0.251 44.849 45.100 0.000 0.000 0.619 166 G HN 0.576 nan 8.290 nan 0.000 0.510 167 N N 0.685 119.381 118.700 -0.007 0.000 2.447 167 N HA 0.781 5.453 4.740 -0.114 0.000 0.271 167 N C 0.786 176.293 175.510 -0.005 0.000 1.226 167 N CA 0.562 53.607 53.050 -0.009 0.000 0.980 167 N CB 1.017 39.492 38.487 -0.021 0.000 1.206 167 N HN 0.726 nan 8.380 nan 0.000 0.558 168 M N -1.223 118.378 119.600 0.001 0.000 2.828 168 M HA 0.546 4.957 4.480 -0.114 0.000 0.284 168 M C -1.172 175.133 176.300 0.008 0.000 1.166 168 M CA -0.878 54.422 55.300 -0.000 0.000 0.770 168 M CB 0.779 33.381 32.600 0.003 0.000 1.741 168 M HN 0.154 nan 8.290 nan 0.000 0.443 169 L N 1.118 122.342 121.223 0.002 0.000 2.326 169 L HA 0.583 4.854 4.340 -0.114 0.000 0.278 169 L C 0.781 177.674 176.870 0.039 0.000 1.092 169 L CA 1.709 56.558 54.840 0.015 0.000 0.810 169 L CB 1.232 43.285 42.059 -0.011 0.000 1.153 169 L HN 1.025 nan 8.230 nan 0.000 0.439 170 G N 1.902 110.737 108.800 0.058 0.000 2.284 170 G HA2 -0.281 3.610 3.960 -0.114 0.000 0.230 170 G HA3 -0.281 3.610 3.960 -0.114 0.000 0.230 170 G C 0.556 175.565 174.900 0.182 0.000 1.021 170 G CA 0.119 45.270 45.100 0.084 0.000 0.619 170 G HN 0.712 nan 8.290 nan 0.000 0.510 171 S N 1.001 116.789 115.700 0.145 0.000 2.571 171 S HA 0.461 4.863 4.470 -0.114 0.000 0.298 171 S C 0.005 174.717 174.600 0.187 0.000 1.280 171 S CA 1.095 59.378 58.200 0.138 0.000 1.052 171 S CB -0.008 63.205 63.200 0.021 0.000 0.799 171 S HN 1.539 nan 8.310 nan 0.000 0.501 172 F N 0.025 119.968 119.950 -0.013 0.000 2.789 172 F HA 0.847 5.304 4.527 -0.117 0.000 0.319 172 F C -0.812 174.988 175.800 0.001 0.000 1.168 172 F CA -1.425 56.559 58.000 -0.027 0.000 0.934 172 F CB 1.563 40.547 39.000 -0.027 0.000 1.375 172 F HN 0.546 nan 8.300 nan 0.000 0.480 173 M N 1.952 121.656 119.600 0.174 0.000 2.724 173 M HA 0.607 5.018 4.480 -0.114 0.000 0.280 173 M C -2.653 173.760 176.300 0.188 0.000 1.090 173 M CA -0.294 55.056 55.300 0.084 0.000 0.838 173 M CB 2.173 34.608 32.600 -0.275 0.000 1.729 173 M HN 0.770 nan 8.290 nan 0.000 0.530 174 I N 2.839 123.559 120.570 0.250 0.000 2.769 174 I HA 0.680 4.781 4.170 -0.114 0.000 0.298 174 I C -0.880 175.221 176.117 -0.027 0.000 1.128 174 I CA -0.726 60.672 61.300 0.165 0.000 1.031 174 I CB 2.625 40.745 38.000 0.199 0.000 1.235 174 I HN 0.814 nan 8.210 nan 0.000 0.423 175 R N 1.512 121.967 120.500 -0.076 0.000 2.733 175 R HA 0.378 4.650 4.340 -0.114 0.000 0.272 175 R C -1.723 174.628 176.300 0.085 0.000 1.029 175 R CA -0.923 55.000 56.100 -0.295 0.000 0.888 175 R CB 1.175 31.394 30.300 -0.135 0.000 1.251 175 R HN 0.410 nan 8.270 nan 0.000 0.464 176 D N 1.092 121.545 120.400 0.089 0.000 2.434 176 D HA -0.026 4.546 4.640 -0.114 0.000 0.252 176 D C -0.541 175.817 176.300 0.097 0.000 1.185 176 D CA 0.570 54.697 54.000 0.211 0.000 0.886 176 D CB 1.107 42.030 40.800 0.205 0.000 1.148 176 D HN 0.501 nan 8.370 nan 0.000 0.483 177 S N 2.932 118.671 115.700 0.064 0.000 2.423 177 S HA 0.031 4.432 4.470 -0.114 0.000 0.302 177 S C 0.990 175.596 174.600 0.010 0.000 1.143 177 S CA -0.641 57.575 58.200 0.028 0.000 1.080 177 S CB 0.106 63.314 63.200 0.013 0.000 1.081 177 S HN 0.394 nan 8.310 nan 0.000 0.522 178 E N 3.144 123.350 120.200 0.009 0.000 2.267 178 E HA -0.097 4.184 4.350 -0.114 0.000 0.197 178 E C 1.441 178.039 176.600 -0.004 0.000 0.998 178 E CA 1.482 57.885 56.400 0.005 0.000 0.830 178 E CB -0.782 28.919 29.700 0.001 0.000 0.751 178 E HN 0.604 nan 8.360 nan 0.000 0.491 179 T N -0.465 114.082 114.554 -0.011 0.000 3.088 179 T HA 0.075 4.357 4.350 -0.114 0.000 0.259 179 T C 0.010 174.704 174.700 -0.010 0.000 1.122 179 T CA 0.884 62.976 62.100 -0.014 0.000 1.095 179 T CB 0.059 68.913 68.868 -0.022 0.000 0.930 179 T HN 0.108 nan 8.240 nan 0.000 0.508 180 T N 2.583 117.130 114.554 -0.012 0.000 3.755 180 T HA 0.149 4.430 4.350 -0.114 0.000 0.327 180 T C -0.844 173.838 174.700 -0.030 0.000 0.801 180 T CA -1.045 61.046 62.100 -0.016 0.000 1.026 180 T CB 1.109 69.968 68.868 -0.016 0.000 1.040 180 T HN -0.113 nan 8.240 nan 0.000 0.470 181 K N 1.247 121.635 120.400 -0.019 0.000 2.518 181 K HA 0.360 4.612 4.320 -0.114 0.000 0.276 181 K C 1.575 178.141 176.600 -0.057 0.000 0.974 181 K CA 1.107 57.380 56.287 -0.022 0.000 0.986 181 K CB 0.106 32.607 32.500 0.001 0.000 0.901 181 K HN 1.005 nan 8.250 nan 0.000 0.497 182 G N 0.508 109.252 108.800 -0.094 0.000 2.234 182 G HA2 -0.289 3.602 3.960 -0.114 0.000 0.260 182 G HA3 -0.289 3.602 3.960 -0.114 0.000 0.260 182 G C 0.285 174.964 174.900 -0.369 0.000 0.987 182 G CA 0.724 45.731 45.100 -0.155 0.000 0.625 182 G HN 0.715 nan 8.290 nan 0.000 0.532 183 S N -0.471 115.028 115.700 -0.336 0.000 2.537 183 S HA 0.834 5.235 4.470 -0.114 0.000 0.301 183 S C -0.450 173.948 174.600 -0.337 0.000 1.092 183 S CA -0.662 57.338 58.200 -0.333 0.000 1.048 183 S CB 1.044 64.188 63.200 -0.092 0.000 1.053 183 S HN 0.436 nan 8.310 nan 0.000 0.501 184 Y N 0.869 121.250 120.300 0.134 0.000 2.587 184 Y HA 0.671 5.152 4.550 -0.115 0.000 0.337 184 Y C 0.519 176.462 175.900 0.070 0.000 1.065 184 Y CA -0.893 57.275 58.100 0.113 0.000 1.126 184 Y CB 1.842 40.384 38.460 0.136 0.000 1.279 184 Y HN 0.549 nan 8.280 nan 0.000 0.489 185 S N 1.419 117.260 115.700 0.234 0.000 2.542 185 S HA 0.603 5.004 4.470 -0.114 0.000 0.293 185 S C -1.685 172.999 174.600 0.140 0.000 1.089 185 S CA -0.725 57.567 58.200 0.153 0.000 0.961 185 S CB 1.905 65.169 63.200 0.107 0.000 1.062 185 S HN 0.545 nan 8.310 nan 0.000 0.483 186 L N 2.264 123.569 121.223 0.136 0.000 2.287 186 L HA 0.680 4.951 4.340 -0.114 0.000 0.287 186 L C -0.705 176.254 176.870 0.149 0.000 1.022 186 L CA 0.168 55.080 54.840 0.121 0.000 0.814 186 L CB 1.404 43.496 42.059 0.056 0.000 1.217 186 L HN 0.571 nan 8.230 nan 0.000 0.420 187 S N 4.038 119.791 115.700 0.088 0.000 2.451 187 S HA 0.787 5.188 4.470 -0.114 0.000 0.301 187 S C -0.708 173.887 174.600 -0.008 0.000 1.116 187 S CA -0.613 57.561 58.200 -0.044 0.000 1.093 187 S CB 1.620 64.780 63.200 -0.067 0.000 1.017 187 S HN 0.465 nan 8.310 nan 0.000 0.482 188 V N 3.069 122.960 119.914 -0.038 0.000 2.656 188 V HA 0.482 4.533 4.120 -0.114 0.000 0.307 188 V C 0.089 176.171 176.094 -0.020 0.000 1.051 188 V CA -0.991 61.339 62.300 0.050 0.000 0.893 188 V CB 1.803 33.708 31.823 0.136 0.000 0.999 188 V HN 0.759 nan 8.190 nan 0.000 0.426 189 R N 2.186 122.693 120.500 0.011 0.000 2.296 189 R HA 0.292 4.564 4.340 -0.114 0.000 0.323 189 R C -0.587 175.733 176.300 0.034 0.000 1.067 189 R CA -0.054 56.047 56.100 0.001 0.000 0.946 189 R CB 0.589 30.892 30.300 0.005 0.000 0.991 189 R HN 0.876 nan 8.270 nan 0.000 0.448 190 D N 1.578 121.999 120.400 0.035 0.000 2.577 190 D HA 0.290 4.861 4.640 -0.114 0.000 0.248 190 D C -1.526 174.873 176.300 0.164 0.000 1.181 190 D CA -0.290 53.756 54.000 0.078 0.000 1.083 190 D CB 0.720 41.547 40.800 0.044 0.000 1.198 190 D HN 0.394 nan 8.370 nan 0.000 0.626 191 Y N -0.163 120.131 120.300 -0.010 0.000 2.380 191 Y HA 0.281 4.830 4.550 -0.002 0.000 0.320 191 Y C -2.321 173.575 175.900 -0.006 0.000 1.272 191 Y CA -0.755 57.340 58.100 -0.009 0.000 1.165 191 Y CB 1.189 39.646 38.460 -0.005 0.000 1.319 191 Y HN 0.288 nan 8.280 nan 0.000 0.443 192 D N 8.043 128.031 120.400 -0.687 0.000 2.757 192 D HA 0.473 5.044 4.640 -0.114 0.000 0.249 192 D C -2.072 173.720 176.300 -0.847 0.000 1.168 192 D CA -2.341 51.287 54.000 -0.621 0.000 0.870 192 D CB 2.744 43.379 40.800 -0.275 0.000 1.411 192 D HN 0.219 nan 8.370 nan 0.000 0.525 193 P HA -0.155 nan 4.420 nan 0.000 0.219 193 P C 0.664 177.848 177.300 -0.193 0.000 1.146 193 P CA 0.906 63.796 63.100 -0.350 0.000 0.808 193 P CB 0.197 31.849 31.700 -0.081 0.000 0.779 194 R N -0.612 119.783 120.500 -0.175 0.000 2.280 194 R HA 0.008 4.280 4.340 -0.114 0.000 0.207 194 R C 1.705 177.944 176.300 -0.102 0.000 1.043 194 R CA 0.830 56.867 56.100 -0.104 0.000 1.006 194 R CB -0.243 30.007 30.300 -0.083 0.000 0.885 194 R HN 0.275 nan 8.270 nan 0.000 0.467 195 Q N -1.354 118.354 119.800 -0.153 0.000 1.985 195 Q HA 0.219 4.491 4.340 -0.114 0.000 0.221 195 Q C 0.757 176.699 176.000 -0.096 0.000 0.728 195 Q CA 0.699 56.438 55.803 -0.106 0.000 0.882 195 Q CB 1.718 30.402 28.738 -0.090 0.000 1.203 195 Q HN 0.307 nan 8.270 nan 0.000 0.441 196 G N 1.961 110.643 108.800 -0.197 0.000 2.508 196 G HA2 -0.188 3.703 3.960 -0.114 0.000 0.220 196 G HA3 -0.188 3.703 3.960 -0.114 0.000 0.220 196 G C -1.034 173.904 174.900 0.064 0.000 1.287 196 G CA -0.390 44.703 45.100 -0.010 0.000 0.916 196 G HN 0.109 nan 8.290 nan 0.000 0.574 197 D N 1.840 122.372 120.400 0.221 0.000 2.487 197 D HA 0.471 5.042 4.640 -0.114 0.000 0.243 197 D C 0.782 177.122 176.300 0.066 0.000 1.154 197 D CA 1.154 55.264 54.000 0.184 0.000 0.876 197 D CB 0.750 41.619 40.800 0.116 0.000 1.161 197 D HN 0.534 nan 8.370 nan 0.000 0.478 198 T N 0.823 115.408 114.554 0.051 0.000 2.942 198 T HA 0.584 4.866 4.350 -0.114 0.000 0.289 198 T C -0.121 174.561 174.700 -0.030 0.000 1.044 198 T CA -0.734 61.362 62.100 -0.006 0.000 1.023 198 T CB 1.838 70.692 68.868 -0.023 0.000 1.123 198 T HN -0.009 nan 8.240 nan 0.000 0.512 199 V N 2.258 122.126 119.914 -0.077 0.000 2.588 199 V HA 0.555 4.606 4.120 -0.114 0.000 0.304 199 V C -0.722 175.186 176.094 -0.310 0.000 1.042 199 V CA -0.943 61.250 62.300 -0.179 0.000 0.877 199 V CB 1.960 33.668 31.823 -0.193 0.000 0.996 199 V HN 0.643 nan 8.190 nan 0.000 0.425 200 K N 3.319 123.485 120.400 -0.390 0.000 2.270 200 K HA 0.596 4.847 4.320 -0.114 0.000 0.255 200 K C -0.976 175.178 176.600 -0.744 0.000 0.936 200 K CA -0.615 55.383 56.287 -0.481 0.000 0.809 200 K CB 1.870 34.191 32.500 -0.298 0.000 1.131 200 K HN 0.727 nan 8.250 nan 0.000 0.427 201 H N 2.094 120.843 119.070 -0.535 0.000 2.495 201 H HA 0.362 4.849 4.556 -0.115 0.000 0.348 201 H C -0.789 174.158 175.328 -0.635 0.000 1.113 201 H CA -0.461 55.342 56.048 -0.408 0.000 1.195 201 H CB 1.335 30.971 29.762 -0.210 0.000 1.521 201 H HN 0.452 nan 8.280 nan 0.000 0.509 202 Y N 0.858 121.186 120.300 0.047 0.000 2.338 202 Y HA 0.139 4.619 4.550 -0.118 0.000 0.333 202 Y C 0.443 176.347 175.900 0.007 0.000 0.968 202 Y CA -0.915 57.181 58.100 -0.007 0.000 1.123 202 Y CB 1.952 40.358 38.460 -0.090 0.000 1.165 202 Y HN 0.438 nan 8.280 nan 0.000 0.452 203 K N 5.135 125.613 120.400 0.130 0.000 2.262 203 K HA 0.347 4.599 4.320 -0.114 0.000 0.288 203 K C -0.893 175.735 176.600 0.046 0.000 1.090 203 K CA -0.144 56.187 56.287 0.073 0.000 0.918 203 K CB -0.001 32.520 32.500 0.035 0.000 1.139 203 K HN 0.739 nan 8.250 nan 0.000 0.462 204 I N 5.326 125.937 120.570 0.069 0.000 2.406 204 I HA 0.076 4.178 4.170 -0.114 0.000 0.293 204 I C 0.797 176.913 176.117 -0.001 0.000 1.101 204 I CA -0.045 61.286 61.300 0.051 0.000 1.334 204 I CB 0.256 38.340 38.000 0.139 0.000 1.421 204 I HN 0.536 nan 8.210 nan 0.000 0.513 205 R N 4.275 124.617 120.500 -0.263 0.000 2.528 205 R HA 0.402 4.674 4.340 -0.114 0.000 0.271 205 R C -0.106 176.098 176.300 -0.159 0.000 1.056 205 R CA -0.287 55.639 56.100 -0.290 0.000 1.117 205 R CB 1.306 31.319 30.300 -0.477 0.000 1.085 205 R HN 0.536 nan 8.270 nan 0.000 0.530 206 T N 2.504 117.088 114.554 0.049 0.000 2.925 206 T HA 0.496 4.777 4.350 -0.114 0.000 0.285 206 T C -0.651 174.147 174.700 0.164 0.000 1.021 206 T CA -0.716 61.454 62.100 0.118 0.000 1.042 206 T CB 0.717 69.635 68.868 0.084 0.000 1.037 206 T HN 0.358 nan 8.240 nan 0.000 0.481 207 L N 2.956 124.247 121.223 0.114 0.000 2.343 207 L HA 0.424 4.695 4.340 -0.114 0.000 0.275 207 L C 1.618 178.498 176.870 0.017 0.000 1.056 207 L CA -0.598 54.298 54.840 0.092 0.000 0.804 207 L CB 0.625 42.704 42.059 0.033 0.000 1.203 207 L HN 0.589 nan 8.230 nan 0.000 0.440 208 D N 1.402 121.813 120.400 0.019 0.000 2.271 208 D HA -0.202 4.369 4.640 -0.114 0.000 0.207 208 D C 1.647 177.936 176.300 -0.018 0.000 0.983 208 D CA 1.569 55.570 54.000 0.001 0.000 0.878 208 D CB 0.201 41.002 40.800 0.002 0.000 0.920 208 D HN 0.767 nan 8.370 nan 0.000 0.479 209 N N -1.007 117.675 118.700 -0.030 0.000 2.412 209 N HA 0.213 4.884 4.740 -0.114 0.000 0.184 209 N C 1.698 177.166 175.510 -0.070 0.000 1.101 209 N CA 1.177 54.201 53.050 -0.045 0.000 0.881 209 N CB 0.070 38.529 38.487 -0.048 0.000 0.969 209 N HN 0.294 nan 8.380 nan 0.000 0.459 210 G N -2.097 106.640 108.800 -0.105 0.000 2.238 210 G HA2 0.024 3.915 3.960 -0.114 0.000 0.217 210 G HA3 0.024 3.915 3.960 -0.114 0.000 0.217 210 G C 0.910 175.563 174.900 -0.413 0.000 0.996 210 G CA 0.428 45.421 45.100 -0.179 0.000 0.632 210 G HN 1.226 nan 8.290 nan 0.000 0.503 211 G N -0.423 108.168 108.800 -0.347 0.000 2.485 211 G HA2 0.632 4.523 3.960 -0.114 0.000 0.260 211 G HA3 0.632 4.523 3.960 -0.114 0.000 0.260 211 G C -0.288 174.184 174.900 -0.714 0.000 1.459 211 G CA -0.201 44.620 45.100 -0.466 0.000 1.060 211 G HN 0.621 nan 8.290 nan 0.000 0.546 212 F N -1.830 118.278 119.950 0.263 0.000 2.613 212 F HA 0.607 5.065 4.527 -0.114 0.000 0.310 212 F C -0.752 175.309 175.800 0.436 0.000 1.085 212 F CA -0.801 57.384 58.000 0.309 0.000 0.945 212 F CB 2.237 41.402 39.000 0.275 0.000 1.298 212 F HN 0.693 nan 8.300 nan 0.000 0.455 213 Y N -0.944 119.588 120.300 0.387 0.000 2.604 213 Y HA 0.680 5.162 4.550 -0.115 0.000 0.331 213 Y C -1.129 174.945 175.900 0.290 0.000 1.158 213 Y CA -1.411 56.871 58.100 0.303 0.000 1.056 213 Y CB 0.701 39.217 38.460 0.094 0.000 1.330 213 Y HN 0.495 nan 8.280 nan 0.000 0.457 214 I N 0.425 121.195 120.570 0.333 0.000 2.947 214 I HA 0.106 4.208 4.170 -0.114 0.000 0.263 214 I C 0.651 176.918 176.117 0.250 0.000 1.130 214 I CA 0.414 61.815 61.300 0.168 0.000 1.448 214 I CB 0.564 38.639 38.000 0.125 0.000 1.222 214 I HN 0.603 nan 8.210 nan 0.000 0.453 215 S N 1.713 117.628 115.700 0.358 0.000 2.509 215 S HA 0.366 4.768 4.470 -0.114 0.000 0.297 215 S C -2.149 172.653 174.600 0.338 0.000 1.118 215 S CA -1.664 56.723 58.200 0.312 0.000 1.074 215 S CB 1.334 64.667 63.200 0.222 0.000 1.038 215 S HN -0.044 nan 8.310 nan 0.000 0.498 216 P HA 0.099 nan 4.420 nan 0.000 0.286 216 P C 0.227 177.483 177.300 -0.073 0.000 1.577 216 P CA 0.180 63.243 63.100 -0.062 0.000 0.805 216 P CB -0.164 31.503 31.700 -0.054 0.000 1.706 217 R N -0.777 119.711 120.500 -0.019 0.000 2.435 217 R HA 0.200 4.471 4.340 -0.114 0.000 0.221 217 R C -0.315 175.909 176.300 -0.126 0.000 0.885 217 R CA 0.247 56.319 56.100 -0.047 0.000 1.018 217 R CB 0.903 31.215 30.300 0.020 0.000 1.259 217 R HN -0.037 nan 8.270 nan 0.000 0.597 218 S N 0.844 116.447 115.700 -0.161 0.000 2.789 218 S HA 0.349 4.751 4.470 -0.114 0.000 0.286 218 S C -1.024 173.120 174.600 -0.760 0.000 1.153 218 S CA -0.451 57.453 58.200 -0.493 0.000 1.084 218 S CB 2.143 65.067 63.200 -0.459 0.000 1.036 218 S HN 0.045 nan 8.310 nan 0.000 0.484 219 T N 3.643 117.710 114.554 -0.811 0.000 2.859 219 T HA 0.724 5.005 4.350 -0.114 0.000 0.281 219 T C -0.778 173.427 174.700 -0.824 0.000 1.005 219 T CA -0.351 61.396 62.100 -0.588 0.000 1.025 219 T CB 0.432 69.119 68.868 -0.301 0.000 0.977 219 T HN 0.353 nan 8.240 nan 0.000 0.458 220 F N 0.359 120.366 119.950 0.094 0.000 2.576 220 F HA 0.427 4.885 4.527 -0.116 0.000 0.313 220 F C 1.379 177.281 175.800 0.170 0.000 1.078 220 F CA -1.230 56.830 58.000 0.100 0.000 0.921 220 F CB 1.817 40.884 39.000 0.112 0.000 1.232 220 F HN 0.586 nan 8.300 nan 0.000 0.459 221 S N -0.970 114.911 115.700 0.301 0.000 2.558 221 S HA 0.173 4.574 4.470 -0.114 0.000 0.217 221 S C 0.336 175.169 174.600 0.388 0.000 0.975 221 S CA 0.690 59.018 58.200 0.213 0.000 0.912 221 S CB -0.647 62.628 63.200 0.124 0.000 0.776 221 S HN 0.792 nan 8.310 nan 0.000 0.526 222 T N -1.852 113.014 114.554 0.520 0.000 2.816 222 T HA 0.569 4.850 4.350 -0.114 0.000 0.299 222 T C 0.561 175.349 174.700 0.147 0.000 1.230 222 T CA -0.911 61.473 62.100 0.473 0.000 1.007 222 T CB 0.971 69.987 68.868 0.248 0.000 1.289 222 T HN -0.000 nan 8.240 nan 0.000 0.508 223 L N 0.202 121.310 121.223 -0.191 0.000 2.095 223 L HA -0.014 4.257 4.340 -0.114 0.000 0.204 223 L C 2.954 179.592 176.870 -0.386 0.000 1.080 223 L CA 1.240 55.801 54.840 -0.466 0.000 0.759 223 L CB -0.470 41.248 42.059 -0.568 0.000 0.914 223 L HN 0.788 nan 8.230 nan 0.000 0.439 224 Q N 1.024 120.786 119.800 -0.063 0.000 2.030 224 Q HA -0.298 3.973 4.340 -0.114 0.000 0.204 224 Q C 1.942 177.862 176.000 -0.132 0.000 0.986 224 Q CA 2.224 58.032 55.803 0.007 0.000 0.843 224 Q CB -0.243 28.612 28.738 0.195 0.000 0.904 224 Q HN 0.394 nan 8.270 nan 0.000 0.420 225 E N -0.391 119.765 120.200 -0.073 0.000 2.108 225 E HA -0.273 4.009 4.350 -0.114 0.000 0.203 225 E C 1.961 178.297 176.600 -0.439 0.000 1.022 225 E CA 1.651 57.994 56.400 -0.095 0.000 0.823 225 E CB -0.410 29.343 29.700 0.088 0.000 0.744 225 E HN 0.506 nan 8.360 nan 0.000 0.456 226 L N -0.089 120.731 121.223 -0.673 0.000 1.961 226 L HA -0.200 4.072 4.340 -0.114 0.000 0.210 226 L C 2.441 178.895 176.870 -0.693 0.000 1.072 226 L CA 1.452 55.580 54.840 -1.187 0.000 0.749 226 L CB -0.438 41.193 42.059 -0.712 0.000 0.889 226 L HN 0.081 nan 8.230 nan 0.000 0.432 227 V N 0.583 120.155 119.914 -0.570 0.000 2.313 227 V HA -0.409 3.642 4.120 -0.114 0.000 0.253 227 V C 2.034 177.900 176.094 -0.381 0.000 1.070 227 V CA 2.434 64.411 62.300 -0.537 0.000 1.057 227 V CB -0.860 30.553 31.823 -0.682 0.000 0.653 227 V HN 0.592 nan 8.190 nan 0.000 0.450 228 D N -2.098 118.130 120.400 -0.287 0.000 2.269 228 D HA -0.104 4.468 4.640 -0.114 0.000 0.208 228 D C 1.924 178.126 176.300 -0.163 0.000 0.963 228 D CA 0.998 54.895 54.000 -0.170 0.000 0.864 228 D CB -0.220 40.529 40.800 -0.085 0.000 0.936 228 D HN 0.642 nan 8.370 nan 0.000 0.505 229 H N -0.257 118.581 119.070 -0.386 0.000 2.256 229 H HA -0.125 4.362 4.556 -0.114 0.000 0.301 229 H C 1.001 176.101 175.328 -0.380 0.000 1.062 229 H CA 1.602 57.410 56.048 -0.400 0.000 1.283 229 H CB -0.465 28.906 29.762 -0.651 0.000 1.379 229 H HN 0.133 nan 8.280 nan 0.000 0.493 230 Y N 0.552 120.679 120.300 -0.289 0.000 2.680 230 Y HA 0.038 4.521 4.550 -0.111 0.000 0.303 230 Y C 1.864 177.562 175.900 -0.336 0.000 1.166 230 Y CA 0.586 58.477 58.100 -0.350 0.000 1.344 230 Y CB -0.015 38.252 38.460 -0.322 0.000 1.002 230 Y HN 0.228 nan 8.280 nan 0.000 0.537 231 K N -0.467 119.807 120.400 -0.210 0.000 2.367 231 K HA 0.058 4.309 4.320 -0.114 0.000 0.194 231 K C 1.465 177.986 176.600 -0.133 0.000 1.027 231 K CA 0.195 56.371 56.287 -0.185 0.000 1.075 231 K CB 0.273 32.659 32.500 -0.189 0.000 0.845 231 K HN 0.220 nan 8.250 nan 0.000 0.529 232 K N 0.109 120.410 120.400 -0.165 0.000 2.323 232 K HA 0.087 4.338 4.320 -0.114 0.000 0.197 232 K C 0.562 177.079 176.600 -0.138 0.000 1.043 232 K CA 0.287 56.492 56.287 -0.136 0.000 0.997 232 K CB 0.954 33.368 32.500 -0.145 0.000 0.807 232 K HN 0.133 nan 8.250 nan 0.000 0.497 233 G N 0.835 109.531 108.800 -0.172 0.000 2.377 233 G HA2 -0.037 3.854 3.960 -0.114 0.000 0.297 233 G HA3 -0.037 3.854 3.960 -0.114 0.000 0.297 233 G C -0.434 174.408 174.900 -0.097 0.000 1.547 233 G CA -0.685 44.340 45.100 -0.124 0.000 0.833 233 G HN 0.107 nan 8.290 nan 0.000 0.583 234 N N 0.323 119.002 118.700 -0.034 0.000 2.058 234 N HA -0.057 4.615 4.740 -0.114 0.000 0.191 234 N C 0.948 176.535 175.510 0.129 0.000 1.037 234 N CA 1.262 54.322 53.050 0.017 0.000 0.848 234 N CB -0.065 38.413 38.487 -0.015 0.000 1.021 234 N HN 0.797 nan 8.380 nan 0.000 0.422 235 D N -1.287 119.154 120.400 0.068 0.000 2.737 235 D HA -0.150 4.422 4.640 -0.114 0.000 0.238 235 D C 0.941 177.351 176.300 0.183 0.000 1.157 235 D CA 1.485 55.562 54.000 0.127 0.000 0.694 235 D CB -1.259 39.604 40.800 0.105 0.000 1.021 235 D HN 0.819 nan 8.370 nan 0.000 0.420 236 G N -1.132 107.714 108.800 0.077 0.000 2.399 236 G HA2 -0.276 3.615 3.960 -0.114 0.000 0.216 236 G HA3 -0.276 3.615 3.960 -0.114 0.000 0.216 236 G C 0.512 175.386 174.900 -0.043 0.000 1.096 236 G CA -0.051 45.074 45.100 0.040 0.000 0.650 236 G HN 0.549 nan 8.290 nan 0.000 0.512 237 L N 2.237 123.342 121.223 -0.197 0.000 2.483 237 L HA 0.152 4.423 4.340 -0.114 0.000 0.275 237 L C 2.796 179.609 176.870 -0.097 0.000 1.220 237 L CA 0.042 54.650 54.840 -0.386 0.000 0.833 237 L CB 0.359 41.973 42.059 -0.742 0.000 1.102 237 L HN 0.715 nan 8.230 nan 0.000 0.490 238 C N 0.049 119.381 119.300 0.054 0.000 2.376 238 C HA -0.142 4.249 4.460 -0.114 0.000 0.275 238 C C 0.921 175.930 174.990 0.031 0.000 1.200 238 C CA 0.387 59.453 59.018 0.081 0.000 1.756 238 C CB -0.912 26.906 27.740 0.129 0.000 2.050 238 C HN 0.795 nan 8.230 nan 0.000 0.460 239 Q N 1.185 120.989 119.800 0.005 0.000 2.394 239 Q HA 0.378 4.649 4.340 -0.114 0.000 0.273 239 Q C -0.888 175.084 176.000 -0.047 0.000 1.089 239 Q CA -0.524 55.275 55.803 -0.006 0.000 0.812 239 Q CB 2.043 30.791 28.738 0.016 0.000 1.353 239 Q HN 0.705 nan 8.270 nan 0.000 0.438 240 K N 2.526 122.902 120.400 -0.040 0.000 2.451 240 K HA 0.166 4.418 4.320 -0.114 0.000 0.280 240 K C -0.468 176.087 176.600 -0.074 0.000 1.020 240 K CA -0.234 56.017 56.287 -0.061 0.000 1.008 240 K CB 0.384 32.852 32.500 -0.055 0.000 0.917 240 K HN 0.534 nan 8.250 nan 0.000 0.478 241 L N 3.410 124.548 121.223 -0.143 0.000 2.483 241 L HA -0.065 4.206 4.340 -0.114 0.000 0.275 241 L C 1.317 178.144 176.870 -0.072 0.000 1.220 241 L CA 0.046 54.764 54.840 -0.204 0.000 0.833 241 L CB 1.027 42.720 42.059 -0.610 0.000 1.102 241 L HN 1.037 nan 8.230 nan 0.000 0.490 242 S N 0.860 116.619 115.700 0.098 0.000 3.214 242 S HA 0.392 4.793 4.470 -0.114 0.000 0.182 242 S C 0.063 174.854 174.600 0.319 0.000 0.728 242 S CA 0.214 58.509 58.200 0.157 0.000 0.814 242 S CB 0.524 63.796 63.200 0.120 0.000 0.859 242 S HN 0.475 nan 8.310 nan 0.000 0.647 243 V N -0.587 119.561 119.914 0.391 0.000 3.049 243 V HA 0.692 4.743 4.120 -0.114 0.000 0.309 243 V C -3.300 172.741 176.094 -0.089 0.000 1.148 243 V CA -2.843 59.630 62.300 0.290 0.000 0.990 243 V CB 1.718 33.615 31.823 0.124 0.000 1.039 243 V HN 0.299 nan 8.190 nan 0.000 0.430 244 P HA 0.032 nan 4.420 nan 0.000 0.265 244 P C 0.486 177.622 177.300 -0.273 0.000 1.187 244 P CA 0.190 62.874 63.100 -0.693 0.000 0.766 244 P CB 0.320 31.889 31.700 -0.219 0.000 0.820 245 C N 4.250 123.405 119.300 -0.242 0.000 2.568 245 C HA -0.004 4.388 4.460 -0.114 0.000 0.401 245 C C 1.211 176.257 174.990 0.093 0.000 1.338 245 C CA 0.125 59.072 59.018 -0.118 0.000 1.721 245 C CB -1.380 26.106 27.740 -0.424 0.000 2.624 245 C HN 0.584 nan 8.230 nan 0.000 0.614 246 M N 0.000 119.628 119.600 0.046 0.000 2.572 246 M HA 0.000 4.411 4.480 -0.114 0.000 0.227 246 M CA 0.000 55.343 55.300 0.072 0.000 0.988 246 M CB 0.000 32.616 32.600 0.026 0.000 1.302 246 M HN 0.000 nan 8.290 nan 0.000 0.411