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 3b45_1_A DATA FIRST_RESID 91 DATA SEQUENCE ERAGPVTWVM MIACVVVFIA MQILGDQEVM LWLAWPFDPT LKFEFWRYFT DATA SEQUENCE HALMHFSLMH ILFNLLWWWY LGGAVEKRLG SGKLIVITLI SALLSGYVQQ DATA SEQUENCE KFSGPWFGGL SGVVYALMGY VWLRGERDPQ SGIYLQRGLI IFALIWIVAG DATA SEQUENCE WFDLFGMSMA NGAHIAGLAV GLAMAFVDSL 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 91 E HA 0.000 nan 4.350 nan 0.000 0.291 91 E C 0.000 176.611 176.600 0.019 0.000 1.382 91 E CA 0.000 56.401 56.400 0.001 0.000 0.976 91 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 92 R N 0.826 121.336 120.500 0.016 0.000 2.902 92 R HA 0.938 5.278 4.340 -0.001 0.000 0.258 92 R C 0.485 176.829 176.300 0.073 0.000 1.071 92 R CA -0.297 55.828 56.100 0.042 0.000 1.024 92 R CB 1.942 32.220 30.300 -0.037 0.000 1.184 92 R HN 1.056 nan 8.270 nan 0.000 0.492 93 A N 0.988 123.903 122.820 0.157 0.000 2.498 93 A HA 0.385 4.704 4.320 -0.001 0.000 0.239 93 A C 0.655 178.315 177.584 0.127 0.000 1.068 93 A CA 0.315 52.476 52.037 0.206 0.000 0.766 93 A CB -0.190 19.036 19.000 0.377 0.000 1.003 93 A HN 0.831 nan 8.150 nan 0.000 0.497 94 G N 1.610 110.480 108.800 0.117 0.000 2.684 94 G HA2 0.390 4.349 3.960 -0.001 0.000 0.255 94 G HA3 0.390 4.349 3.960 -0.001 0.000 0.255 94 G C -0.829 174.179 174.900 0.180 0.000 1.219 94 G CA -0.294 44.867 45.100 0.101 0.000 0.901 94 G HN 0.537 nan 8.290 nan 0.000 0.548 95 P HA -0.133 nan 4.420 nan 0.000 0.215 95 P C 1.964 179.426 177.300 0.270 0.000 1.157 95 P CA 1.199 64.437 63.100 0.230 0.000 0.874 95 P CB 0.021 31.812 31.700 0.151 0.000 0.790 96 V N 0.374 120.421 119.914 0.222 0.000 2.358 96 V HA -0.185 3.934 4.120 -0.001 0.000 0.246 96 V C 2.744 179.095 176.094 0.429 0.000 1.047 96 V CA 2.598 65.058 62.300 0.267 0.000 1.035 96 V CB -1.955 30.002 31.823 0.223 0.000 0.658 96 V HN 0.180 nan 8.190 nan 0.000 0.452 97 T N -0.687 114.101 114.554 0.391 0.000 2.684 97 T HA -0.260 4.089 4.350 -0.001 0.000 0.267 97 T C 1.533 176.626 174.700 0.655 0.000 1.036 97 T CA 1.961 64.376 62.100 0.527 0.000 1.148 97 T CB -0.349 68.657 68.868 0.229 0.000 0.863 97 T HN 0.752 nan 8.240 nan 0.000 0.436 98 W N 1.593 123.044 121.300 0.251 0.000 2.379 98 W HA -0.148 4.511 4.660 -0.001 0.000 0.307 98 W C 1.824 178.409 176.519 0.110 0.000 1.200 98 W CA 0.621 58.054 57.345 0.147 0.000 1.297 98 W CB -0.426 29.085 29.460 0.086 0.000 1.140 98 W HN 0.029 nan 8.180 nan 0.000 0.507 99 V N 1.941 121.861 119.914 0.010 0.000 2.407 99 V HA -0.357 3.763 4.120 -0.001 0.000 0.248 99 V C 2.330 178.309 176.094 -0.192 0.000 1.055 99 V CA 2.274 64.458 62.300 -0.193 0.000 1.049 99 V CB -1.007 30.811 31.823 -0.008 0.000 0.662 99 V HN 0.237 nan 8.190 nan 0.000 0.455 100 M N -0.303 119.263 119.600 -0.057 0.000 2.086 100 M HA -0.144 4.335 4.480 -0.001 0.000 0.261 100 M C 2.046 178.157 176.300 -0.316 0.000 1.067 100 M CA 2.007 57.172 55.300 -0.225 0.000 1.116 100 M CB -0.517 31.825 32.600 -0.430 0.000 1.348 100 M HN 0.213 nan 8.290 nan 0.000 0.407 101 M N -0.852 118.615 119.600 -0.222 0.000 2.086 101 M HA -0.178 4.301 4.480 -0.001 0.000 0.261 101 M C 2.304 178.399 176.300 -0.342 0.000 1.067 101 M CA 1.857 57.013 55.300 -0.240 0.000 1.116 101 M CB -0.649 31.899 32.600 -0.086 0.000 1.348 101 M HN 0.419 nan 8.290 nan 0.000 0.407 102 I N 0.112 120.364 120.570 -0.530 0.000 2.315 102 I HA -0.242 3.928 4.170 -0.001 0.000 0.248 102 I C 2.441 178.365 176.117 -0.320 0.000 1.117 102 I CA 1.257 62.234 61.300 -0.538 0.000 1.404 102 I CB -0.079 37.420 38.000 -0.835 0.000 1.071 102 I HN 0.232 nan 8.210 nan 0.000 0.419 103 A N -0.258 122.395 122.820 -0.278 0.000 1.902 103 A HA -0.244 4.075 4.320 -0.001 0.000 0.217 103 A C 2.359 179.865 177.584 -0.129 0.000 1.181 103 A CA 1.859 53.788 52.037 -0.180 0.000 0.623 103 A CB -1.369 17.536 19.000 -0.158 0.000 0.818 103 A HN 0.621 nan 8.150 nan 0.000 0.443 104 C N -1.357 117.857 119.300 -0.144 0.000 2.440 104 C HA -0.023 4.436 4.460 -0.001 0.000 0.278 104 C C 2.734 177.706 174.990 -0.030 0.000 1.295 104 C CA 0.941 59.923 59.018 -0.060 0.000 1.738 104 C CB -1.158 26.529 27.740 -0.089 0.000 1.987 104 C HN 0.457 nan 8.230 nan 0.000 0.492 105 V N 0.419 120.272 119.914 -0.101 0.000 2.358 105 V HA -0.165 3.954 4.120 -0.001 0.000 0.246 105 V C 2.436 178.541 176.094 0.019 0.000 1.047 105 V CA 1.881 64.151 62.300 -0.049 0.000 1.035 105 V CB -0.627 31.125 31.823 -0.117 0.000 0.658 105 V HN 0.434 nan 8.190 nan 0.000 0.452 106 V N -0.194 119.692 119.914 -0.047 0.000 2.287 106 V HA -0.239 3.880 4.120 -0.001 0.000 0.248 106 V C 2.428 178.510 176.094 -0.020 0.000 1.053 106 V CA 2.073 64.345 62.300 -0.045 0.000 1.027 106 V CB -0.442 31.330 31.823 -0.085 0.000 0.646 106 V HN 0.410 nan 8.190 nan 0.000 0.447 107 V N -0.851 119.059 119.914 -0.007 0.000 2.407 107 V HA -0.266 3.853 4.120 -0.001 0.000 0.248 107 V C 2.111 178.229 176.094 0.039 0.000 1.055 107 V CA 2.344 64.645 62.300 0.002 0.000 1.049 107 V CB -0.732 31.096 31.823 0.008 0.000 0.662 107 V HN 0.577 nan 8.190 nan 0.000 0.455 108 F N 0.216 120.131 119.950 -0.058 0.000 2.171 108 F HA -0.182 4.345 4.527 -0.001 0.000 0.300 108 F C 2.114 177.888 175.800 -0.043 0.000 1.090 108 F CA 1.670 59.642 58.000 -0.048 0.000 1.293 108 F CB -0.029 38.946 39.000 -0.041 0.000 1.013 108 F HN 0.053 nan 8.300 nan 0.000 0.486 109 I N 0.010 120.588 120.570 0.013 0.000 2.202 109 I HA -0.296 3.874 4.170 -0.001 0.000 0.242 109 I C 2.719 178.762 176.117 -0.123 0.000 1.091 109 I CA 1.133 62.392 61.300 -0.069 0.000 1.368 109 I CB -0.901 37.093 38.000 -0.010 0.000 1.058 109 I HN 0.192 nan 8.210 nan 0.000 0.410 110 A N 0.615 123.378 122.820 -0.094 0.000 1.948 110 A HA -0.254 4.066 4.320 -0.001 0.000 0.220 110 A C 2.326 179.840 177.584 -0.116 0.000 1.177 110 A CA 1.854 53.832 52.037 -0.099 0.000 0.636 110 A CB -0.636 18.310 19.000 -0.091 0.000 0.815 110 A HN 0.394 nan 8.150 nan 0.000 0.449 111 M N -1.039 118.465 119.600 -0.159 0.000 2.254 111 M HA -0.137 4.342 4.480 -0.001 0.000 0.265 111 M C 2.138 178.312 176.300 -0.210 0.000 1.066 111 M CA 0.995 56.190 55.300 -0.176 0.000 1.123 111 M CB -0.206 32.257 32.600 -0.230 0.000 1.388 111 M HN 0.344 nan 8.290 nan 0.000 0.425 112 Q N 0.215 119.842 119.800 -0.289 0.000 2.187 112 Q HA 0.060 4.400 4.340 -0.001 0.000 0.199 112 Q C 1.965 177.888 176.000 -0.128 0.000 0.957 112 Q CA 1.263 56.924 55.803 -0.236 0.000 0.857 112 Q CB -0.219 28.355 28.738 -0.273 0.000 0.929 112 Q HN 0.585 nan 8.270 nan 0.000 0.453 113 I N 0.004 120.507 120.570 -0.112 0.000 2.277 113 I HA -0.188 3.981 4.170 -0.001 0.000 0.243 113 I C 1.886 177.968 176.117 -0.058 0.000 1.094 113 I CA 0.951 62.206 61.300 -0.074 0.000 1.393 113 I CB -0.085 37.874 38.000 -0.069 0.000 1.078 113 I HN 0.078 nan 8.210 nan 0.000 0.417 114 L N -0.000 121.187 121.223 -0.060 0.000 2.477 114 L HA 0.355 4.695 4.340 -0.001 0.000 0.220 114 L C 0.882 177.738 176.870 -0.023 0.000 1.106 114 L CA 0.158 54.976 54.840 -0.037 0.000 0.851 114 L CB -0.392 41.646 42.059 -0.035 0.000 0.994 114 L HN 0.390 nan 8.230 nan 0.000 0.462 115 G N 0.143 108.921 108.800 -0.038 0.000 2.629 115 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.686 115 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.686 115 G C -0.470 174.431 174.900 0.002 0.000 1.232 115 G CA -0.348 44.739 45.100 -0.021 0.000 0.803 115 G HN -0.003 nan 8.290 nan 0.000 0.638 116 D N 0.495 120.915 120.400 0.033 0.000 2.097 116 D HA -0.061 4.579 4.640 -0.001 0.000 0.195 116 D C 2.588 178.957 176.300 0.116 0.000 0.989 116 D CA 1.940 56.002 54.000 0.104 0.000 0.827 116 D CB -0.076 40.862 40.800 0.230 0.000 0.966 116 D HN 0.586 nan 8.370 nan 0.000 0.456 117 Q N 0.537 120.368 119.800 0.051 0.000 2.077 117 Q HA -0.152 4.187 4.340 -0.001 0.000 0.206 117 Q C 2.081 178.122 176.000 0.069 0.000 0.989 117 Q CA 1.118 56.920 55.803 -0.001 0.000 0.853 117 Q CB -0.129 28.559 28.738 -0.082 0.000 0.907 117 Q HN 0.196 nan 8.270 nan 0.000 0.418 118 E N -0.124 120.127 120.200 0.084 0.000 2.085 118 E HA -0.135 4.215 4.350 -0.001 0.000 0.194 118 E C 2.085 178.831 176.600 0.244 0.000 0.994 118 E CA 1.031 57.523 56.400 0.154 0.000 0.801 118 E CB -0.152 29.611 29.700 0.104 0.000 0.743 118 E HN 0.204 nan 8.360 nan 0.000 0.453 119 V N 1.081 121.097 119.914 0.170 0.000 2.379 119 V HA -0.218 3.901 4.120 -0.001 0.000 0.245 119 V C 2.438 178.704 176.094 0.286 0.000 1.044 119 V CA 1.406 63.818 62.300 0.187 0.000 1.036 119 V CB -0.434 31.437 31.823 0.079 0.000 0.664 119 V HN 0.267 nan 8.190 nan 0.000 0.453 120 M N -0.984 118.782 119.600 0.276 0.000 2.213 120 M HA -0.183 4.296 4.480 -0.001 0.000 0.263 120 M C 2.229 178.777 176.300 0.414 0.000 1.062 120 M CA 1.600 57.110 55.300 0.350 0.000 1.105 120 M CB -0.513 32.334 32.600 0.411 0.000 1.385 120 M HN 0.305 nan 8.290 nan 0.000 0.417 121 L N -0.796 120.655 121.223 0.380 0.000 2.081 121 L HA -0.189 4.150 4.340 -0.001 0.000 0.212 121 L C 1.685 178.803 176.870 0.415 0.000 1.080 121 L CA 2.146 57.226 54.840 0.399 0.000 0.754 121 L CB -0.514 41.726 42.059 0.301 0.000 0.893 121 L HN 0.328 nan 8.230 nan 0.000 0.433 122 W N -1.790 119.688 121.300 0.297 0.000 2.630 122 W HA 0.142 4.802 4.660 -0.000 0.000 0.271 122 W C 1.976 178.732 176.519 0.395 0.000 1.244 122 W CA 0.354 57.883 57.345 0.307 0.000 1.353 122 W CB 0.030 29.600 29.460 0.184 0.000 1.080 122 W HN -0.069 nan 8.180 nan 0.000 0.594 123 L N -0.530 121.005 121.223 0.520 0.000 2.664 123 L HA 0.424 4.763 4.340 -0.001 0.000 0.233 123 L C 1.196 178.228 176.870 0.270 0.000 1.113 123 L CA -0.402 54.690 54.840 0.419 0.000 0.896 123 L CB -0.773 41.463 42.059 0.295 0.000 1.163 123 L HN -0.232 nan 8.230 nan 0.000 0.497 124 A N 0.087 123.051 122.820 0.240 0.000 2.366 124 A HA 0.019 4.339 4.320 -0.001 0.000 0.249 124 A C -0.344 177.235 177.584 -0.008 0.000 1.084 124 A CA -0.361 51.732 52.037 0.093 0.000 0.794 124 A CB 0.171 19.207 19.000 0.060 0.000 1.034 124 A HN 0.308 nan 8.150 nan 0.000 0.491 125 W N 1.691 122.805 121.300 -0.310 0.000 2.293 125 W HA 0.126 4.786 4.660 -0.001 0.000 0.342 125 W C -2.570 173.712 176.519 -0.396 0.000 1.274 125 W CA -1.388 55.747 57.345 -0.349 0.000 1.290 125 W CB 0.003 29.289 29.460 -0.289 0.000 1.176 125 W HN 0.397 nan 8.180 nan 0.000 0.570 126 P HA -0.182 nan 4.420 nan 0.000 0.255 126 P C -0.116 176.990 177.300 -0.324 0.000 1.161 126 P CA 0.953 63.669 63.100 -0.640 0.000 0.768 126 P CB -0.518 30.700 31.700 -0.803 0.000 0.746 127 F N 0.851 120.592 119.950 -0.348 0.000 2.639 127 F HA 0.500 5.027 4.527 -0.001 0.000 0.302 127 F C 0.113 175.802 175.800 -0.185 0.000 1.097 127 F CA -0.452 57.343 58.000 -0.341 0.000 1.294 127 F CB 0.442 39.056 39.000 -0.644 0.000 1.027 127 F HN 0.084 nan 8.300 nan 0.000 0.550 128 D N 0.260 120.427 120.400 -0.387 0.000 2.769 128 D HA 0.173 4.813 4.640 -0.001 0.000 0.219 128 D C -2.427 173.683 176.300 -0.318 0.000 1.245 128 D CA -1.491 52.360 54.000 -0.248 0.000 0.801 128 D CB 2.623 43.301 40.800 -0.202 0.000 1.598 128 D HN -0.334 nan 8.370 nan 0.000 0.485 129 P HA -0.171 nan 4.420 nan 0.000 0.218 129 P C 1.307 178.408 177.300 -0.331 0.000 1.152 129 P CA 1.731 64.673 63.100 -0.263 0.000 0.857 129 P CB 0.112 31.707 31.700 -0.175 0.000 0.787 130 T N -2.197 112.188 114.554 -0.281 0.000 3.025 130 T HA -0.077 4.272 4.350 -0.001 0.000 0.270 130 T C 1.140 175.629 174.700 -0.352 0.000 1.126 130 T CA 0.915 62.856 62.100 -0.265 0.000 1.105 130 T CB -0.719 68.029 68.868 -0.199 0.000 0.884 130 T HN 0.031 nan 8.240 nan 0.000 0.522 131 L N -0.061 120.872 121.223 -0.483 0.000 2.858 131 L HA 0.318 4.658 4.340 -0.001 0.000 0.251 131 L C 2.237 178.702 176.870 -0.675 0.000 1.149 131 L CA -0.174 54.313 54.840 -0.587 0.000 0.955 131 L CB 0.003 41.610 42.059 -0.754 0.000 1.289 131 L HN 0.227 nan 8.230 nan 0.000 0.542 132 K N 0.736 120.726 120.400 -0.683 0.000 2.281 132 K HA -0.126 4.194 4.320 -0.001 0.000 0.203 132 K C 1.137 177.277 176.600 -0.766 0.000 1.046 132 K CA 1.652 57.499 56.287 -0.733 0.000 0.938 132 K CB -0.325 31.715 32.500 -0.766 0.000 0.737 132 K HN 0.292 nan 8.250 nan 0.000 0.458 133 F N 1.862 121.496 119.950 -0.526 0.000 2.641 133 F HA 0.193 4.720 4.527 -0.001 0.000 0.302 133 F C -0.015 175.339 175.800 -0.743 0.000 1.098 133 F CA -0.758 56.825 58.000 -0.695 0.000 1.318 133 F CB 0.437 39.276 39.000 -0.268 0.000 1.035 133 F HN -0.059 nan 8.300 nan 0.000 0.551 134 E N 0.919 120.712 120.200 -0.679 0.000 2.026 134 E HA 0.085 4.434 4.350 -0.001 0.000 0.253 134 E C 0.303 176.330 176.600 -0.955 0.000 1.056 134 E CA -0.373 55.487 56.400 -0.900 0.000 0.927 134 E CB 0.049 28.925 29.700 -1.373 0.000 1.172 134 E HN 0.341 nan 8.360 nan 0.000 0.445 135 F N 0.403 120.255 119.950 -0.163 0.000 2.236 135 F HA -0.211 4.316 4.527 -0.001 0.000 0.302 135 F C 2.049 177.976 175.800 0.212 0.000 1.073 135 F CA 1.050 59.139 58.000 0.149 0.000 1.336 135 F CB -0.462 38.693 39.000 0.259 0.000 1.040 135 F HN 0.614 nan 8.300 nan 0.000 0.507 136 W N 0.977 122.467 121.300 0.315 0.000 2.374 136 W HA -0.110 4.550 4.660 -0.000 0.000 0.288 136 W C 1.917 178.568 176.519 0.221 0.000 1.218 136 W CA 0.749 58.258 57.345 0.273 0.000 1.245 136 W CB -1.259 28.294 29.460 0.155 0.000 1.126 136 W HN -0.181 nan 8.180 nan 0.000 0.545 137 R N -0.283 119.856 120.500 -0.600 0.000 2.200 137 R HA -0.173 4.167 4.340 -0.001 0.000 0.234 137 R C 1.613 177.636 176.300 -0.461 0.000 1.127 137 R CA 1.625 57.390 56.100 -0.558 0.000 0.989 137 R CB -0.823 28.892 30.300 -0.976 0.000 0.869 137 R HN 0.363 nan 8.270 nan 0.000 0.459 138 Y N -1.486 118.631 120.300 -0.306 0.000 2.583 138 Y HA -0.039 4.510 4.550 -0.001 0.000 0.293 138 Y C 0.989 176.722 175.900 -0.279 0.000 1.157 138 Y CA 0.538 58.297 58.100 -0.569 0.000 1.315 138 Y CB 0.275 38.292 38.460 -0.739 0.000 1.021 138 Y HN -0.009 nan 8.280 nan 0.000 0.536 139 F N -2.952 117.107 119.950 0.182 0.000 2.658 139 F HA 0.017 4.544 4.527 -0.001 0.000 0.293 139 F C 2.323 177.963 175.800 -0.266 0.000 0.986 139 F CA 0.604 58.603 58.000 -0.000 0.000 1.182 139 F CB -0.760 38.303 39.000 0.105 0.000 0.965 139 F HN -0.167 nan 8.300 nan 0.000 0.659 140 T N -1.702 112.952 114.554 0.167 0.000 3.025 140 T HA -0.221 4.129 4.350 -0.001 0.000 0.270 140 T C 1.541 176.254 174.700 0.022 0.000 1.126 140 T CA 1.752 63.926 62.100 0.123 0.000 1.105 140 T CB -1.102 67.958 68.868 0.320 0.000 0.884 140 T HN 0.549 nan 8.240 nan 0.000 0.522 141 H N 1.394 120.561 119.070 0.160 0.000 2.456 141 H HA 0.354 4.909 4.556 -0.001 0.000 0.296 141 H C 2.207 177.595 175.328 0.099 0.000 1.079 141 H CA 0.848 56.931 56.048 0.058 0.000 1.322 141 H CB -0.882 28.840 29.762 -0.067 0.000 1.388 141 H HN 0.482 nan 8.280 nan 0.000 0.538 142 A N 1.248 123.974 122.820 -0.156 0.000 2.172 142 A HA 0.074 4.394 4.320 -0.001 0.000 0.216 142 A C 2.009 179.560 177.584 -0.054 0.000 1.154 142 A CA 0.843 52.898 52.037 0.030 0.000 0.701 142 A CB -0.588 18.420 19.000 0.014 0.000 0.789 142 A HN 0.490 nan 8.150 nan 0.000 0.465 143 L N -1.064 120.121 121.223 -0.064 0.000 2.558 143 L HA 0.193 4.532 4.340 -0.001 0.000 0.225 143 L C 0.474 177.286 176.870 -0.096 0.000 1.128 143 L CA -0.045 54.760 54.840 -0.058 0.000 0.868 143 L CB -0.258 41.785 42.059 -0.025 0.000 1.006 143 L HN 0.357 nan 8.230 nan 0.000 0.454 144 M N -0.573 118.909 119.600 -0.197 0.000 2.238 144 M HA 0.322 4.802 4.480 -0.001 0.000 0.350 144 M C -0.960 174.946 176.300 -0.656 0.000 1.138 144 M CA -0.218 54.904 55.300 -0.296 0.000 1.040 144 M CB 1.361 33.835 32.600 -0.211 0.000 1.639 144 M HN -0.020 nan 8.290 nan 0.000 0.451 145 H N 1.186 120.059 119.070 -0.328 0.000 2.690 145 H HA 0.396 4.952 4.556 -0.001 0.000 0.368 145 H C -0.713 174.500 175.328 -0.192 0.000 1.150 145 H CA -0.487 55.407 56.048 -0.256 0.000 1.174 145 H CB 1.342 30.951 29.762 -0.254 0.000 1.684 145 H HN 0.577 nan 8.280 nan 0.000 0.538 146 F N 0.052 120.448 119.950 0.744 0.000 2.653 146 F HA 0.264 4.791 4.527 -0.001 0.000 0.304 146 F C 0.364 176.458 175.800 0.490 0.000 1.092 146 F CA -0.094 58.210 58.000 0.507 0.000 1.279 146 F CB 0.506 39.706 39.000 0.335 0.000 1.044 146 F HN 0.435 nan 8.300 nan 0.000 0.564 147 S N -1.697 114.433 115.700 0.717 0.000 2.595 147 S HA 0.385 4.854 4.470 -0.001 0.000 0.270 147 S C 0.210 175.087 174.600 0.461 0.000 1.145 147 S CA -0.863 57.678 58.200 0.567 0.000 0.825 147 S CB 0.678 64.166 63.200 0.480 0.000 1.107 147 S HN 0.026 nan 8.310 nan 0.000 0.461 148 L N 0.629 122.066 121.223 0.357 0.000 2.017 148 L HA -0.102 4.237 4.340 -0.001 0.000 0.208 148 L C 2.531 179.506 176.870 0.175 0.000 1.073 148 L CA 1.328 56.262 54.840 0.156 0.000 0.745 148 L CB -0.480 41.674 42.059 0.158 0.000 0.894 148 L HN 0.672 nan 8.230 nan 0.000 0.432 149 M N -1.250 118.550 119.600 0.334 0.000 2.159 149 M HA -0.239 4.240 4.480 -0.001 0.000 0.263 149 M C 2.185 178.986 176.300 0.834 0.000 1.063 149 M CA 1.618 57.213 55.300 0.491 0.000 1.110 149 M CB -1.437 31.371 32.600 0.345 0.000 1.374 149 M HN 0.392 nan 8.290 nan 0.000 0.411 150 H N -0.260 119.203 119.070 0.655 0.000 2.267 150 H HA -0.141 4.415 4.556 -0.001 0.000 0.297 150 H C 2.254 177.814 175.328 0.387 0.000 1.080 150 H CA 1.730 58.141 56.048 0.606 0.000 1.278 150 H CB 0.124 30.191 29.762 0.507 0.000 1.365 150 H HN 0.304 nan 8.280 nan 0.000 0.489 151 I N 0.292 120.852 120.570 -0.016 0.000 2.353 151 I HA -0.207 3.963 4.170 -0.001 0.000 0.248 151 I C 2.326 178.279 176.117 -0.274 0.000 1.119 151 I CA 0.572 61.535 61.300 -0.562 0.000 1.417 151 I CB -0.008 37.453 38.000 -0.898 0.000 1.078 151 I HN 0.282 nan 8.210 nan 0.000 0.421 152 L N 0.755 121.901 121.223 -0.128 0.000 1.970 152 L HA -0.235 4.105 4.340 -0.001 0.000 0.212 152 L C 2.036 178.800 176.870 -0.178 0.000 1.071 152 L CA 2.257 56.978 54.840 -0.198 0.000 0.751 152 L CB -1.003 40.899 42.059 -0.262 0.000 0.889 152 L HN 0.179 nan 8.230 nan 0.000 0.432 153 F N -0.158 119.926 119.950 0.222 0.000 2.259 153 F HA -0.101 4.426 4.527 -0.001 0.000 0.298 153 F C 2.339 178.329 175.800 0.316 0.000 1.088 153 F CA 1.492 59.663 58.000 0.285 0.000 1.358 153 F CB -0.644 38.744 39.000 0.647 0.000 1.040 153 F HN 0.262 nan 8.300 nan 0.000 0.505 154 N N 0.399 119.406 118.700 0.511 0.000 2.084 154 N HA -0.142 4.598 4.740 -0.001 0.000 0.190 154 N C 1.853 177.548 175.510 0.307 0.000 1.030 154 N CA 0.963 54.278 53.050 0.442 0.000 0.849 154 N CB -0.217 38.480 38.487 0.349 0.000 1.012 154 N HN 0.219 nan 8.380 nan 0.000 0.423 155 L N 0.965 122.258 121.223 0.117 0.000 2.201 155 L HA -0.095 4.245 4.340 -0.001 0.000 0.212 155 L C 2.142 179.167 176.870 0.258 0.000 1.105 155 L CA 0.532 55.460 54.840 0.147 0.000 0.775 155 L CB -0.298 41.726 42.059 -0.058 0.000 0.913 155 L HN 0.250 nan 8.230 nan 0.000 0.440 156 L N -1.573 119.721 121.223 0.118 0.000 2.027 156 L HA -0.196 4.143 4.340 -0.001 0.000 0.206 156 L C 2.413 179.360 176.870 0.128 0.000 1.074 156 L CA 1.730 56.619 54.840 0.082 0.000 0.745 156 L CB -0.411 41.495 42.059 -0.254 0.000 0.898 156 L HN 0.301 nan 8.230 nan 0.000 0.433 157 W N -0.840 120.553 121.300 0.156 0.000 2.381 157 W HA -0.251 4.408 4.660 -0.001 0.000 0.301 157 W C 2.531 179.164 176.519 0.190 0.000 1.205 157 W CA 0.559 57.963 57.345 0.099 0.000 1.285 157 W CB -0.477 28.888 29.460 -0.159 0.000 1.133 157 W HN 0.327 nan 8.180 nan 0.000 0.521 158 W N 0.148 121.648 121.300 0.333 0.000 2.358 158 W HA -0.259 4.400 4.660 -0.001 0.000 0.303 158 W C 1.909 178.606 176.519 0.297 0.000 1.208 158 W CA 1.670 59.172 57.345 0.261 0.000 1.274 158 W CB -1.261 28.327 29.460 0.214 0.000 1.138 158 W HN 0.118 nan 8.180 nan 0.000 0.515 159 W N 1.109 122.517 121.300 0.180 0.000 2.358 159 W HA -0.265 4.394 4.660 -0.001 0.000 0.303 159 W C 2.547 179.072 176.519 0.009 0.000 1.208 159 W CA 2.467 59.857 57.345 0.075 0.000 1.274 159 W CB -1.587 27.954 29.460 0.135 0.000 1.138 159 W HN 0.081 nan 8.180 nan 0.000 0.515 160 Y N 0.326 120.597 120.300 -0.048 0.000 2.130 160 Y HA -0.113 4.436 4.550 -0.001 0.000 0.287 160 Y C 2.356 178.180 175.900 -0.127 0.000 1.124 160 Y CA 2.627 60.596 58.100 -0.218 0.000 1.118 160 Y CB -0.913 37.453 38.460 -0.156 0.000 0.994 160 Y HN -0.084 nan 8.280 nan 0.000 0.497 161 L N -0.567 120.493 121.223 -0.272 0.000 2.044 161 L HA -0.015 4.324 4.340 -0.001 0.000 0.205 161 L C 2.732 179.384 176.870 -0.362 0.000 1.075 161 L CA 1.240 55.857 54.840 -0.371 0.000 0.747 161 L CB -1.271 40.733 42.059 -0.092 0.000 0.903 161 L HN 0.353 nan 8.230 nan 0.000 0.435 162 G N -0.176 108.343 108.800 -0.469 0.000 2.422 162 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.218 162 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.218 162 G C 1.606 176.214 174.900 -0.487 0.000 1.146 162 G CA 0.734 45.392 45.100 -0.737 0.000 0.769 162 G HN 0.476 nan 8.290 nan 0.000 0.547 163 G N 1.093 109.678 108.800 -0.358 0.000 2.418 163 G HA2 0.041 4.001 3.960 -0.001 0.000 0.217 163 G HA3 0.041 4.001 3.960 -0.001 0.000 0.217 163 G C 2.041 176.824 174.900 -0.194 0.000 1.158 163 G CA 1.528 46.519 45.100 -0.182 0.000 0.771 163 G HN 0.626 nan 8.290 nan 0.000 0.545 164 A N 0.040 122.692 122.820 -0.280 0.000 1.898 164 A HA 0.110 4.430 4.320 -0.001 0.000 0.216 164 A C 2.606 180.085 177.584 -0.175 0.000 1.181 164 A CA 1.764 53.647 52.037 -0.257 0.000 0.620 164 A CB -0.597 18.160 19.000 -0.405 0.000 0.819 164 A HN 0.246 nan 8.150 nan 0.000 0.442 165 V N -0.001 119.804 119.914 -0.182 0.000 2.295 165 V HA -0.267 3.853 4.120 -0.001 0.000 0.246 165 V C 2.546 178.580 176.094 -0.101 0.000 1.049 165 V CA 2.358 64.586 62.300 -0.119 0.000 1.024 165 V CB -0.674 31.050 31.823 -0.165 0.000 0.648 165 V HN 0.803 nan 8.190 nan 0.000 0.447 166 E N 0.308 120.435 120.200 -0.121 0.000 2.110 166 E HA -0.278 4.072 4.350 -0.001 0.000 0.193 166 E C 2.310 178.886 176.600 -0.041 0.000 0.988 166 E CA 1.592 57.951 56.400 -0.069 0.000 0.804 166 E CB -0.125 29.542 29.700 -0.055 0.000 0.745 166 E HN 0.568 nan 8.360 nan 0.000 0.458 167 K N 0.241 120.610 120.400 -0.053 0.000 2.025 167 K HA -0.140 4.179 4.320 -0.001 0.000 0.207 167 K C 2.155 178.740 176.600 -0.026 0.000 1.049 167 K CA 1.298 57.563 56.287 -0.035 0.000 0.933 167 K CB 0.048 32.520 32.500 -0.047 0.000 0.714 167 K HN 0.050 nan 8.250 nan 0.000 0.438 168 R N -0.099 120.381 120.500 -0.032 0.000 2.173 168 R HA 0.090 4.430 4.340 -0.001 0.000 0.208 168 R C 1.953 178.255 176.300 0.002 0.000 1.035 168 R CA 0.632 56.724 56.100 -0.012 0.000 1.004 168 R CB 0.185 30.478 30.300 -0.012 0.000 0.917 168 R HN 0.269 nan 8.270 nan 0.000 0.462 169 L N -0.806 120.416 121.223 -0.001 0.000 2.781 169 L HA 0.345 4.685 4.340 -0.001 0.000 0.245 169 L C 0.525 177.395 176.870 -0.001 0.000 1.118 169 L CA 0.007 54.853 54.840 0.010 0.000 0.918 169 L CB 0.765 42.841 42.059 0.028 0.000 1.246 169 L HN 0.239 nan 8.230 nan 0.000 0.526 170 G N -0.202 108.592 108.800 -0.009 0.000 2.629 170 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.686 170 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.686 170 G C 0.241 175.138 174.900 -0.005 0.000 1.232 170 G CA -0.242 44.856 45.100 -0.003 0.000 0.803 170 G HN -0.089 nan 8.290 nan 0.000 0.638 171 S N 0.267 115.974 115.700 0.011 0.000 2.382 171 S HA -0.052 4.418 4.470 -0.001 0.000 0.228 171 S C 2.729 177.345 174.600 0.027 0.000 1.027 171 S CA 2.421 60.637 58.200 0.027 0.000 0.991 171 S CB -0.537 62.690 63.200 0.045 0.000 0.823 171 S HN 1.756 nan 8.310 nan 0.000 0.469 172 G N 1.807 110.620 108.800 0.021 0.000 2.440 172 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.218 172 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.218 172 G C 1.398 176.305 174.900 0.011 0.000 1.154 172 G CA 1.494 46.607 45.100 0.021 0.000 0.767 172 G HN 0.463 nan 8.290 nan 0.000 0.552 173 K N -0.077 120.315 120.400 -0.012 0.000 2.026 173 K HA -0.007 4.312 4.320 -0.001 0.000 0.208 173 K C 2.317 178.872 176.600 -0.076 0.000 1.048 173 K CA 1.054 57.309 56.287 -0.054 0.000 0.929 173 K CB -0.594 31.858 32.500 -0.080 0.000 0.713 173 K HN 0.226 nan 8.250 nan 0.000 0.439 174 L N 0.865 122.053 121.223 -0.057 0.000 2.046 174 L HA -0.025 4.314 4.340 -0.001 0.000 0.208 174 L C 1.941 178.854 176.870 0.072 0.000 1.077 174 L CA 1.573 56.390 54.840 -0.038 0.000 0.747 174 L CB -0.396 41.631 42.059 -0.052 0.000 0.896 174 L HN 0.313 nan 8.230 nan 0.000 0.432 175 I N -1.631 118.990 120.570 0.084 0.000 2.163 175 I HA -0.311 3.858 4.170 -0.001 0.000 0.243 175 I C 2.289 178.475 176.117 0.116 0.000 1.085 175 I CA 1.392 62.762 61.300 0.117 0.000 1.347 175 I CB -0.372 37.678 38.000 0.082 0.000 1.044 175 I HN 0.083 nan 8.210 nan 0.000 0.408 176 V N 0.975 120.935 119.914 0.077 0.000 2.358 176 V HA -0.255 3.865 4.120 -0.001 0.000 0.246 176 V C 2.282 178.438 176.094 0.103 0.000 1.047 176 V CA 1.725 64.077 62.300 0.086 0.000 1.035 176 V CB -0.422 31.434 31.823 0.057 0.000 0.658 176 V HN 0.331 nan 8.190 nan 0.000 0.452 177 I N 0.179 120.785 120.570 0.059 0.000 2.226 177 I HA -0.246 3.923 4.170 -0.001 0.000 0.245 177 I C 2.532 178.756 176.117 0.178 0.000 1.100 177 I CA 1.879 63.222 61.300 0.072 0.000 1.374 177 I CB -0.682 37.292 38.000 -0.043 0.000 1.057 177 I HN 0.331 nan 8.210 nan 0.000 0.413 178 T N 1.332 116.018 114.554 0.221 0.000 2.737 178 T HA -0.095 4.254 4.350 -0.001 0.000 0.265 178 T C 1.970 176.851 174.700 0.302 0.000 1.038 178 T CA 1.210 63.494 62.100 0.307 0.000 1.144 178 T CB -0.320 68.769 68.868 0.368 0.000 0.866 178 T HN 0.226 nan 8.240 nan 0.000 0.434 179 L N 0.295 121.688 121.223 0.284 0.000 2.017 179 L HA -0.037 4.302 4.340 -0.001 0.000 0.208 179 L C 2.509 179.593 176.870 0.356 0.000 1.073 179 L CA 1.262 56.330 54.840 0.380 0.000 0.745 179 L CB -0.604 41.651 42.059 0.326 0.000 0.894 179 L HN 0.267 nan 8.230 nan 0.000 0.432 180 I N -0.300 120.427 120.570 0.261 0.000 2.202 180 I HA -0.263 3.907 4.170 -0.001 0.000 0.242 180 I C 2.826 179.082 176.117 0.231 0.000 1.091 180 I CA 1.600 63.032 61.300 0.221 0.000 1.368 180 I CB -0.397 37.708 38.000 0.174 0.000 1.058 180 I HN 0.344 nan 8.210 nan 0.000 0.410 181 S N 1.428 117.276 115.700 0.246 0.000 2.383 181 S HA -0.099 4.370 4.470 -0.001 0.000 0.227 181 S C 2.228 177.010 174.600 0.304 0.000 1.026 181 S CA 0.810 59.167 58.200 0.262 0.000 0.981 181 S CB -0.530 62.837 63.200 0.277 0.000 0.818 181 S HN 0.397 nan 8.310 nan 0.000 0.472 182 A N 2.043 125.069 122.820 0.343 0.000 1.902 182 A HA 0.154 4.473 4.320 -0.001 0.000 0.217 182 A C 2.324 180.191 177.584 0.471 0.000 1.181 182 A CA 1.349 53.644 52.037 0.429 0.000 0.623 182 A CB -0.857 18.376 19.000 0.388 0.000 0.818 182 A HN 0.521 nan 8.150 nan 0.000 0.443 183 L N -1.315 120.108 121.223 0.334 0.000 1.994 183 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 183 L C 2.568 179.633 176.870 0.325 0.000 1.071 183 L CA 1.250 56.268 54.840 0.296 0.000 0.745 183 L CB -0.434 41.698 42.059 0.121 0.000 0.892 183 L HN 0.441 nan 8.230 nan 0.000 0.431 184 L N -0.397 120.970 121.223 0.241 0.000 2.056 184 L HA -0.178 4.161 4.340 -0.001 0.000 0.207 184 L C 2.826 179.790 176.870 0.157 0.000 1.078 184 L CA 2.123 57.086 54.840 0.204 0.000 0.749 184 L CB -0.523 41.634 42.059 0.163 0.000 0.901 184 L HN 0.378 nan 8.230 nan 0.000 0.433 185 S N -1.351 114.436 115.700 0.144 0.000 2.383 185 S HA -0.065 4.404 4.470 -0.001 0.000 0.227 185 S C 2.118 176.625 174.600 -0.156 0.000 1.026 185 S CA 0.727 58.945 58.200 0.031 0.000 0.981 185 S CB -1.464 61.809 63.200 0.122 0.000 0.818 185 S HN 0.451 nan 8.310 nan 0.000 0.472 186 G N 0.372 109.137 108.800 -0.058 0.000 2.418 186 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.217 186 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.217 186 G C 1.281 175.637 174.900 -0.907 0.000 1.158 186 G CA 0.907 45.762 45.100 -0.408 0.000 0.771 186 G HN 0.572 nan 8.290 nan 0.000 0.545 187 Y N 1.314 121.255 120.300 -0.598 0.000 2.097 187 Y HA -0.152 4.398 4.550 -0.001 0.000 0.282 187 Y C 2.839 178.441 175.900 -0.497 0.000 1.152 187 Y CA 1.758 59.521 58.100 -0.561 0.000 1.136 187 Y CB -0.484 37.931 38.460 -0.075 0.000 0.975 187 Y HN 0.033 nan 8.280 nan 0.000 0.498 188 V N 0.549 120.195 119.914 -0.446 0.000 2.343 188 V HA -0.312 3.808 4.120 -0.001 0.000 0.247 188 V C 2.364 178.183 176.094 -0.458 0.000 1.051 188 V CA 2.149 64.226 62.300 -0.371 0.000 1.036 188 V CB -0.853 30.921 31.823 -0.082 0.000 0.654 188 V HN 0.405 nan 8.190 nan 0.000 0.451 189 Q N 1.176 120.581 119.800 -0.660 0.000 2.020 189 Q HA -0.270 4.069 4.340 -0.001 0.000 0.202 189 Q C 2.221 177.730 176.000 -0.818 0.000 0.982 189 Q CA 2.532 57.841 55.803 -0.824 0.000 0.838 189 Q CB -0.455 27.456 28.738 -1.378 0.000 0.899 189 Q HN 0.837 nan 8.270 nan 0.000 0.423 190 Q N -0.090 119.108 119.800 -1.003 0.000 2.119 190 Q HA -0.162 4.177 4.340 -0.001 0.000 0.201 190 Q C 1.786 177.413 176.000 -0.621 0.000 0.972 190 Q CA 1.968 57.321 55.803 -0.751 0.000 0.847 190 Q CB -0.465 27.662 28.738 -1.017 0.000 0.903 190 Q HN 0.251 nan 8.270 nan 0.000 0.433 191 K N 0.363 120.284 120.400 -0.798 0.000 2.032 191 K HA -0.101 4.219 4.320 -0.001 0.000 0.209 191 K C 1.246 177.398 176.600 -0.747 0.000 1.048 191 K CA 1.773 57.556 56.287 -0.840 0.000 0.927 191 K CB -0.423 31.373 32.500 -1.174 0.000 0.712 191 K HN 0.392 nan 8.250 nan 0.000 0.441 192 F N -0.902 118.823 119.950 -0.375 0.000 2.656 192 F HA 0.201 4.728 4.527 -0.001 0.000 0.291 192 F C 1.432 177.078 175.800 -0.257 0.000 1.122 192 F CA 0.236 58.065 58.000 -0.285 0.000 1.427 192 F CB 0.557 39.388 39.000 -0.283 0.000 1.125 192 F HN -0.085 nan 8.300 nan 0.000 0.583 193 S N -0.825 114.790 115.700 -0.143 0.000 2.733 193 S HA 0.516 4.986 4.470 -0.001 0.000 0.247 193 S C 0.526 175.060 174.600 -0.111 0.000 1.043 193 S CA 0.159 58.278 58.200 -0.135 0.000 1.066 193 S CB 0.680 63.772 63.200 -0.180 0.000 1.045 193 S HN 0.473 nan 8.310 nan 0.000 0.586 194 G N 3.016 111.719 108.800 -0.160 0.000 2.663 194 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.686 194 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.686 194 G C -2.668 172.178 174.900 -0.090 0.000 1.288 194 G CA -0.411 44.626 45.100 -0.105 0.000 0.836 194 G HN 0.010 nan 8.290 nan 0.000 0.584 195 P HA 0.049 nan 4.420 nan 0.000 0.236 195 P C 0.184 177.267 177.300 -0.360 0.000 1.177 195 P CA 0.820 63.776 63.100 -0.240 0.000 0.773 195 P CB 0.066 31.518 31.700 -0.413 0.000 0.878 196 W N 2.468 123.824 121.300 0.094 0.000 2.365 196 W HA 0.405 5.064 4.660 -0.001 0.000 0.371 196 W C 0.115 176.671 176.519 0.062 0.000 1.006 196 W CA -0.762 56.573 57.345 -0.017 0.000 1.528 196 W CB -0.425 28.987 29.460 -0.080 0.000 1.497 196 W HN -0.074 nan 8.180 nan 0.000 0.367 197 F N 0.706 120.738 119.950 0.137 0.000 2.877 197 F HA 0.946 5.472 4.527 -0.001 0.000 0.319 197 F C -0.148 175.863 175.800 0.351 0.000 1.174 197 F CA -1.496 56.556 58.000 0.087 0.000 0.903 197 F CB 0.845 39.825 39.000 -0.034 0.000 1.357 197 F HN 0.279 nan 8.300 nan 0.000 0.472 198 G N -0.922 108.274 108.800 0.660 0.000 2.451 198 G HA2 0.749 4.708 3.960 -0.001 0.000 0.292 198 G HA3 0.749 4.708 3.960 -0.001 0.000 0.292 198 G C -0.771 174.453 174.900 0.540 0.000 1.427 198 G CA 0.006 45.444 45.100 0.562 0.000 0.792 198 G HN 2.538 nan 8.290 nan 0.000 0.498 199 G N -1.814 107.070 108.800 0.139 0.000 2.587 199 G HA2 0.176 4.136 3.960 -0.001 0.000 0.686 199 G HA3 0.176 4.136 3.960 -0.001 0.000 0.686 199 G C 0.235 175.258 174.900 0.205 0.000 1.236 199 G CA -0.161 44.856 45.100 -0.138 0.000 0.820 199 G HN 1.302 nan 8.290 nan 0.000 0.645 200 L N 1.310 122.715 121.223 0.304 0.000 2.612 200 L HA 0.096 4.436 4.340 -0.001 0.000 0.230 200 L C 2.813 179.994 176.870 0.517 0.000 1.140 200 L CA 0.985 56.053 54.840 0.380 0.000 0.896 200 L CB -0.143 42.100 42.059 0.307 0.000 1.065 200 L HN 0.827 nan 8.230 nan 0.000 0.447 201 S N -0.584 115.496 115.700 0.634 0.000 2.400 201 S HA -0.152 4.318 4.470 -0.001 0.000 0.232 201 S C 2.045 177.071 174.600 0.709 0.000 1.025 201 S CA 1.154 59.809 58.200 0.757 0.000 0.993 201 S CB -0.682 62.977 63.200 0.766 0.000 0.808 201 S HN 0.455 nan 8.310 nan 0.000 0.478 202 G N 1.251 110.414 108.800 0.605 0.000 2.402 202 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.216 202 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.216 202 G C 1.425 176.609 174.900 0.473 0.000 1.162 202 G CA 0.895 46.304 45.100 0.515 0.000 0.777 202 G HN 0.490 nan 8.290 nan 0.000 0.539 203 V N 0.535 120.720 119.914 0.452 0.000 2.358 203 V HA -0.141 3.978 4.120 -0.001 0.000 0.246 203 V C 3.000 179.349 176.094 0.425 0.000 1.047 203 V CA 1.284 63.839 62.300 0.425 0.000 1.035 203 V CB -0.255 31.824 31.823 0.428 0.000 0.658 203 V HN 0.235 nan 8.190 nan 0.000 0.452 204 V N -1.140 119.040 119.914 0.442 0.000 2.343 204 V HA -0.285 3.834 4.120 -0.001 0.000 0.247 204 V C 2.202 178.409 176.094 0.188 0.000 1.051 204 V CA 2.074 64.543 62.300 0.281 0.000 1.036 204 V CB -0.771 31.148 31.823 0.161 0.000 0.654 204 V HN 0.514 nan 8.190 nan 0.000 0.451 205 Y N 0.562 121.005 120.300 0.238 0.000 2.165 205 Y HA -0.224 4.326 4.550 -0.001 0.000 0.286 205 Y C 2.490 178.500 175.900 0.182 0.000 1.155 205 Y CA 1.603 59.823 58.100 0.200 0.000 1.164 205 Y CB -0.708 37.882 38.460 0.217 0.000 0.978 205 Y HN 0.202 nan 8.280 nan 0.000 0.513 206 A N -0.104 122.939 122.820 0.372 0.000 1.877 206 A HA -0.171 4.148 4.320 -0.001 0.000 0.216 206 A C 2.230 179.974 177.584 0.267 0.000 1.186 206 A CA 1.704 53.923 52.037 0.304 0.000 0.620 206 A CB -1.109 18.064 19.000 0.287 0.000 0.822 206 A HN 0.465 nan 8.150 nan 0.000 0.443 207 L N -1.169 120.187 121.223 0.222 0.000 2.083 207 L HA -0.211 4.129 4.340 -0.001 0.000 0.209 207 L C 2.880 179.842 176.870 0.154 0.000 1.083 207 L CA 1.405 56.347 54.840 0.170 0.000 0.752 207 L CB -0.475 41.648 42.059 0.107 0.000 0.899 207 L HN 0.433 nan 8.230 nan 0.000 0.433 208 M N -0.675 118.969 119.600 0.073 0.000 2.067 208 M HA -0.133 4.346 4.480 -0.001 0.000 0.260 208 M C 2.378 178.770 176.300 0.154 0.000 1.069 208 M CA 2.018 57.323 55.300 0.009 0.000 1.117 208 M CB -0.933 31.549 32.600 -0.197 0.000 1.334 208 M HN 0.358 nan 8.290 nan 0.000 0.407 209 G N -0.896 108.023 108.800 0.198 0.000 2.421 209 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.216 209 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.216 209 G C 1.345 176.433 174.900 0.314 0.000 1.171 209 G CA 0.816 46.089 45.100 0.288 0.000 0.775 209 G HN 0.423 nan 8.290 nan 0.000 0.543 210 Y N 1.140 121.546 120.300 0.177 0.000 2.089 210 Y HA -0.164 4.386 4.550 -0.001 0.000 0.282 210 Y C 2.950 178.913 175.900 0.104 0.000 1.139 210 Y CA 1.952 60.131 58.100 0.133 0.000 1.123 210 Y CB -0.475 38.044 38.460 0.097 0.000 0.980 210 Y HN 0.030 nan 8.280 nan 0.000 0.493 211 V N -0.524 119.519 119.914 0.215 0.000 2.332 211 V HA -0.323 3.797 4.120 -0.001 0.000 0.248 211 V C 2.044 178.179 176.094 0.069 0.000 1.055 211 V CA 2.117 64.475 62.300 0.097 0.000 1.038 211 V CB -1.105 30.767 31.823 0.081 0.000 0.651 211 V HN 0.744 nan 8.190 nan 0.000 0.450 212 W N 0.381 121.677 121.300 -0.006 0.000 2.354 212 W HA -0.182 4.477 4.660 -0.001 0.000 0.315 212 W C 2.166 178.678 176.519 -0.011 0.000 1.206 212 W CA 1.770 59.123 57.345 0.014 0.000 1.290 212 W CB -0.519 28.953 29.460 0.020 0.000 1.152 212 W HN 0.204 nan 8.180 nan 0.000 0.489 213 L N 1.641 122.744 121.223 -0.200 0.000 2.046 213 L HA -0.099 4.240 4.340 -0.001 0.000 0.208 213 L C 2.602 179.225 176.870 -0.411 0.000 1.077 213 L CA 2.333 56.888 54.840 -0.476 0.000 0.747 213 L CB -1.259 40.738 42.059 -0.104 0.000 0.896 213 L HN 0.004 nan 8.230 nan 0.000 0.432 214 R N -0.186 120.085 120.500 -0.383 0.000 2.091 214 R HA -0.076 4.263 4.340 -0.001 0.000 0.238 214 R C 2.149 178.308 176.300 -0.235 0.000 1.136 214 R CA 1.640 57.522 56.100 -0.364 0.000 0.959 214 R CB -1.187 28.797 30.300 -0.525 0.000 0.856 214 R HN 0.459 nan 8.270 nan 0.000 0.437 215 G N -0.727 107.953 108.800 -0.199 0.000 2.448 215 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.218 215 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.218 215 G C 1.400 176.186 174.900 -0.189 0.000 1.135 215 G CA 0.640 45.684 45.100 -0.093 0.000 0.784 215 G HN 0.388 nan 8.290 nan 0.000 0.543 216 E N 0.525 120.500 120.200 -0.374 0.000 2.076 216 E HA 0.052 4.402 4.350 -0.001 0.000 0.190 216 E C 2.643 179.087 176.600 -0.261 0.000 0.979 216 E CA 0.752 56.913 56.400 -0.398 0.000 0.807 216 E CB -0.026 29.220 29.700 -0.755 0.000 0.761 216 E HN 0.379 nan 8.360 nan 0.000 0.454 217 R N -0.564 119.787 120.500 -0.248 0.000 2.189 217 R HA 0.098 4.437 4.340 -0.001 0.000 0.203 217 R C 0.263 176.487 176.300 -0.127 0.000 1.012 217 R CA 0.898 56.902 56.100 -0.159 0.000 1.015 217 R CB 0.375 30.596 30.300 -0.132 0.000 0.938 217 R HN -0.018 nan 8.270 nan 0.000 0.472 218 D N 0.043 120.363 120.400 -0.134 0.000 2.749 218 D HA 0.195 4.834 4.640 -0.001 0.000 0.338 218 D C -2.073 174.182 176.300 -0.075 0.000 1.236 218 D CA -2.393 51.548 54.000 -0.098 0.000 0.845 218 D CB 0.969 41.709 40.800 -0.100 0.000 1.080 218 D HN -0.194 nan 8.370 nan 0.000 0.497 219 P HA -0.231 nan 4.420 nan 0.000 0.216 219 P C 1.361 178.640 177.300 -0.034 0.000 1.167 219 P CA 2.337 65.399 63.100 -0.064 0.000 0.933 219 P CB 0.151 31.805 31.700 -0.077 0.000 0.793 220 Q N -0.127 119.653 119.800 -0.034 0.000 2.591 220 Q HA -0.090 4.250 4.340 -0.001 0.000 0.219 220 Q C 1.881 177.878 176.000 -0.004 0.000 0.981 220 Q CA 1.587 57.379 55.803 -0.018 0.000 0.945 220 Q CB -1.785 26.940 28.738 -0.022 0.000 0.985 220 Q HN 0.510 nan 8.270 nan 0.000 0.542 221 S N -2.783 112.917 115.700 -0.002 0.000 2.496 221 S HA 0.343 4.813 4.470 -0.001 0.000 0.224 221 S C 2.057 176.678 174.600 0.035 0.000 0.996 221 S CA 1.090 59.295 58.200 0.008 0.000 0.927 221 S CB 0.076 63.272 63.200 -0.006 0.000 0.774 221 S HN 1.752 nan 8.310 nan 0.000 0.524 222 G N 0.852 109.690 108.800 0.063 0.000 2.241 222 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.244 222 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.244 222 G C 0.025 175.019 174.900 0.158 0.000 0.998 222 G CA 0.212 45.376 45.100 0.107 0.000 0.621 222 G HN 0.596 nan 8.290 nan 0.000 0.519 223 I N 1.391 122.024 120.570 0.103 0.000 2.385 223 I HA 0.675 4.844 4.170 -0.001 0.000 0.294 223 I C 0.143 176.332 176.117 0.120 0.000 0.988 223 I CA -1.139 60.183 61.300 0.037 0.000 1.265 223 I CB 1.003 39.011 38.000 0.014 0.000 1.388 223 I HN 0.386 nan 8.210 nan 0.000 0.480 224 Y N 5.180 125.470 120.300 -0.015 0.000 2.702 224 Y HA 0.514 5.064 4.550 -0.001 0.000 0.336 224 Y C -2.110 173.839 175.900 0.081 0.000 1.203 224 Y CA -1.475 56.626 58.100 0.001 0.000 1.072 224 Y CB 0.654 39.113 38.460 -0.003 0.000 1.327 224 Y HN 0.322 nan 8.280 nan 0.000 0.456 225 L N 3.334 124.703 121.223 0.244 0.000 2.262 225 L HA 0.466 4.806 4.340 -0.001 0.000 0.288 225 L C -0.002 177.117 176.870 0.414 0.000 1.035 225 L CA -0.526 54.483 54.840 0.281 0.000 0.820 225 L CB 0.917 43.194 42.059 0.363 0.000 1.204 225 L HN 0.807 nan 8.230 nan 0.000 0.424 226 Q N 3.101 123.121 119.800 0.368 0.000 2.398 226 Q HA -0.113 4.226 4.340 -0.001 0.000 0.329 226 Q C 1.371 177.558 176.000 0.311 0.000 1.079 226 Q CA 1.054 57.093 55.803 0.394 0.000 1.041 226 Q CB 0.394 29.288 28.738 0.260 0.000 1.084 226 Q HN 0.672 nan 8.270 nan 0.000 0.386 227 R N 2.985 123.647 120.500 0.270 0.000 2.159 227 R HA -0.279 4.060 4.340 -0.001 0.000 0.249 227 R C 1.621 178.026 176.300 0.175 0.000 1.136 227 R CA 2.084 58.303 56.100 0.198 0.000 0.951 227 R CB -0.717 29.667 30.300 0.141 0.000 0.876 227 R HN 0.926 nan 8.270 nan 0.000 0.440 228 G N 0.283 109.192 108.800 0.182 0.000 2.422 228 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.218 228 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.218 228 G C 1.185 176.277 174.900 0.320 0.000 1.146 228 G CA 0.260 45.490 45.100 0.217 0.000 0.769 228 G HN 0.159 nan 8.290 nan 0.000 0.547 229 L N 0.734 122.142 121.223 0.308 0.000 2.275 229 L HA 0.185 4.524 4.340 -0.001 0.000 0.215 229 L C 2.708 179.804 176.870 0.376 0.000 1.119 229 L CA 0.564 55.643 54.840 0.399 0.000 0.790 229 L CB -0.619 41.594 42.059 0.257 0.000 0.919 229 L HN 0.245 nan 8.230 nan 0.000 0.443 230 I N -1.178 119.535 120.570 0.238 0.000 2.286 230 I HA -0.307 3.862 4.170 -0.001 0.000 0.248 230 I C 2.215 178.353 176.117 0.034 0.000 1.115 230 I CA 0.751 62.123 61.300 0.119 0.000 1.392 230 I CB -0.153 37.907 38.000 0.100 0.000 1.065 230 I HN 0.150 nan 8.210 nan 0.000 0.418 231 I N 0.502 121.058 120.570 -0.023 0.000 2.179 231 I HA -0.277 3.892 4.170 -0.001 0.000 0.242 231 I C 2.431 178.388 176.117 -0.267 0.000 1.088 231 I CA 2.063 63.223 61.300 -0.233 0.000 1.357 231 I CB -1.223 36.499 38.000 -0.464 0.000 1.051 231 I HN 0.142 nan 8.210 nan 0.000 0.409 232 F N 0.965 121.034 119.950 0.198 0.000 2.407 232 F HA 0.014 4.540 4.527 -0.001 0.000 0.299 232 F C 2.508 178.572 175.800 0.441 0.000 1.097 232 F CA 0.802 58.982 58.000 0.299 0.000 1.422 232 F CB -0.678 38.495 39.000 0.288 0.000 1.067 232 F HN -0.010 nan 8.300 nan 0.000 0.539 233 A N 0.403 123.460 122.820 0.396 0.000 1.897 233 A HA -0.072 4.247 4.320 -0.001 0.000 0.215 233 A C 2.186 179.803 177.584 0.055 0.000 1.181 233 A CA 1.115 53.140 52.037 -0.021 0.000 0.620 233 A CB -0.938 17.880 19.000 -0.305 0.000 0.821 233 A HN 0.364 nan 8.150 nan 0.000 0.443 234 L N -0.442 120.791 121.223 0.017 0.000 2.083 234 L HA -0.177 4.163 4.340 -0.001 0.000 0.209 234 L C 2.452 179.366 176.870 0.073 0.000 1.083 234 L CA 1.186 56.018 54.840 -0.013 0.000 0.752 234 L CB -0.482 41.532 42.059 -0.075 0.000 0.899 234 L HN 0.384 nan 8.230 nan 0.000 0.433 235 I N -1.535 119.107 120.570 0.121 0.000 2.286 235 I HA -0.312 3.857 4.170 -0.001 0.000 0.248 235 I C 2.370 178.642 176.117 0.258 0.000 1.115 235 I CA 1.474 62.869 61.300 0.158 0.000 1.392 235 I CB -0.317 37.783 38.000 0.167 0.000 1.065 235 I HN 0.432 nan 8.210 nan 0.000 0.418 236 W N 1.814 123.209 121.300 0.159 0.000 2.388 236 W HA -0.149 4.510 4.660 -0.001 0.000 0.294 236 W C 2.202 178.800 176.519 0.131 0.000 1.212 236 W CA 1.410 58.874 57.345 0.198 0.000 1.271 236 W CB -0.148 29.499 29.460 0.313 0.000 1.126 236 W HN -0.022 nan 8.180 nan 0.000 0.535 237 I N -0.351 120.318 120.570 0.164 0.000 2.202 237 I HA -0.312 3.857 4.170 -0.001 0.000 0.242 237 I C 2.191 178.387 176.117 0.133 0.000 1.091 237 I CA 1.340 62.656 61.300 0.026 0.000 1.368 237 I CB -1.006 37.009 38.000 0.025 0.000 1.058 237 I HN -0.214 nan 8.210 nan 0.000 0.410 238 V N 1.133 121.147 119.914 0.168 0.000 2.407 238 V HA -0.312 3.807 4.120 -0.001 0.000 0.248 238 V C 2.731 179.033 176.094 0.347 0.000 1.055 238 V CA 1.955 64.441 62.300 0.310 0.000 1.049 238 V CB -1.034 30.921 31.823 0.221 0.000 0.662 238 V HN 0.502 nan 8.190 nan 0.000 0.455 239 A N 0.440 123.378 122.820 0.197 0.000 1.908 239 A HA -0.143 4.177 4.320 -0.001 0.000 0.218 239 A C 2.396 180.071 177.584 0.151 0.000 1.181 239 A CA 2.185 54.335 52.037 0.189 0.000 0.627 239 A CB -1.139 17.976 19.000 0.191 0.000 0.818 239 A HN 0.538 nan 8.150 nan 0.000 0.445 240 G N -2.170 106.630 108.800 0.001 0.000 2.396 240 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.214 240 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.214 240 G C 1.485 176.391 174.900 0.009 0.000 1.166 240 G CA 0.692 45.744 45.100 -0.079 0.000 0.793 240 G HN 0.596 nan 8.290 nan 0.000 0.533 241 W N 0.880 122.121 121.300 -0.099 0.000 2.321 241 W HA -0.055 4.605 4.660 -0.001 0.000 0.306 241 W C 0.973 177.226 176.519 -0.443 0.000 1.217 241 W CA 0.849 58.027 57.345 -0.278 0.000 1.257 241 W CB -0.230 29.013 29.460 -0.361 0.000 1.145 241 W HN 0.234 nan 8.180 nan 0.000 0.509 242 F N 1.360 121.415 119.950 0.175 0.000 2.639 242 F HA 0.097 4.623 4.527 -0.001 0.000 0.300 242 F C 0.241 176.053 175.800 0.019 0.000 1.109 242 F CA 0.203 58.256 58.000 0.089 0.000 1.335 242 F CB -0.584 38.491 39.000 0.124 0.000 1.014 242 F HN -0.248 nan 8.300 nan 0.000 0.537 243 D N 0.466 120.913 120.400 0.077 0.000 2.772 243 D HA -0.217 4.423 4.640 -0.001 0.000 0.233 243 D C 1.087 177.449 176.300 0.103 0.000 1.143 243 D CA 0.642 54.665 54.000 0.038 0.000 0.700 243 D CB -1.457 39.337 40.800 -0.010 0.000 1.076 243 D HN 0.368 nan 8.370 nan 0.000 0.430 244 L N -1.360 119.960 121.223 0.161 0.000 2.509 244 L HA 0.097 4.436 4.340 -0.001 0.000 0.222 244 L C 0.719 177.725 176.870 0.225 0.000 1.123 244 L CA 0.395 55.333 54.840 0.163 0.000 0.856 244 L CB 0.123 42.276 42.059 0.157 0.000 0.985 244 L HN 0.078 nan 8.230 nan 0.000 0.456 245 F N 0.722 120.679 119.950 0.012 0.000 2.653 245 F HA 0.565 5.092 4.527 -0.001 0.000 0.327 245 F C 0.295 176.089 175.800 -0.010 0.000 1.195 245 F CA -1.810 56.193 58.000 0.005 0.000 0.993 245 F CB 0.814 39.797 39.000 -0.029 0.000 1.259 245 F HN -0.167 nan 8.300 nan 0.000 0.478 246 G N 5.696 114.590 108.800 0.157 0.000 2.298 246 G HA2 0.295 4.255 3.960 -0.001 0.000 0.263 246 G HA3 0.295 4.255 3.960 -0.001 0.000 0.263 246 G C 0.084 174.720 174.900 -0.441 0.000 1.229 246 G CA -0.294 44.745 45.100 -0.102 0.000 0.976 246 G HN 0.786 nan 8.290 nan 0.000 0.459 247 M N 2.777 122.100 119.600 -0.462 0.000 2.502 247 M HA 0.159 4.638 4.480 -0.001 0.000 0.351 247 M C 1.656 177.772 176.300 -0.307 0.000 1.118 247 M CA 0.197 55.169 55.300 -0.546 0.000 0.952 247 M CB 0.262 32.649 32.600 -0.355 0.000 1.424 247 M HN 0.815 nan 8.290 nan 0.000 0.529 248 S N 0.373 115.927 115.700 -0.243 0.000 1.637 248 S HA -0.250 4.220 4.470 -0.001 0.000 0.232 248 S C 0.434 174.971 174.600 -0.105 0.000 0.808 248 S CA 1.585 59.720 58.200 -0.108 0.000 1.437 248 S CB -0.789 62.501 63.200 0.150 0.000 1.838 248 S HN 0.587 nan 8.310 nan 0.000 0.525 249 M N 2.313 121.853 119.600 -0.100 0.000 2.242 249 M HA 0.567 5.046 4.480 -0.001 0.000 0.344 249 M C 0.562 176.522 176.300 -0.568 0.000 1.140 249 M CA 0.425 55.514 55.300 -0.352 0.000 1.160 249 M CB 1.016 33.372 32.600 -0.406 0.000 1.491 249 M HN 0.587 nan 8.290 nan 0.000 0.459 250 A N 1.999 124.458 122.820 -0.601 0.000 2.257 250 A HA 0.303 4.623 4.320 -0.001 0.000 0.289 250 A C 0.763 177.907 177.584 -0.734 0.000 1.095 250 A CA -0.688 51.001 52.037 -0.580 0.000 0.836 250 A CB 0.303 19.020 19.000 -0.472 0.000 1.111 250 A HN 0.907 nan 8.150 nan 0.000 0.497 251 N N 0.642 118.916 118.700 -0.710 0.000 2.166 251 N HA -0.135 4.605 4.740 -0.001 0.000 0.186 251 N C 1.775 176.950 175.510 -0.557 0.000 1.019 251 N CA 1.782 54.350 53.050 -0.803 0.000 0.856 251 N CB -0.644 36.919 38.487 -1.539 0.000 0.993 251 N HN 0.770 nan 8.380 nan 0.000 0.426 252 G N 0.616 109.103 108.800 -0.521 0.000 2.440 252 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.218 252 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.218 252 G C 1.661 176.391 174.900 -0.282 0.000 1.154 252 G CA 1.197 46.071 45.100 -0.377 0.000 0.767 252 G HN 0.464 nan 8.290 nan 0.000 0.552 253 A N 0.324 122.920 122.820 -0.374 0.000 1.930 253 A HA -0.033 4.287 4.320 -0.001 0.000 0.217 253 A C 2.048 179.495 177.584 -0.228 0.000 1.175 253 A CA 1.741 53.584 52.037 -0.324 0.000 0.627 253 A CB -0.712 18.003 19.000 -0.475 0.000 0.815 253 A HN 0.585 nan 8.150 nan 0.000 0.443 254 H N -0.883 117.972 119.070 -0.358 0.000 2.389 254 H HA 0.022 4.577 4.556 -0.001 0.000 0.299 254 H C 1.924 177.018 175.328 -0.390 0.000 1.081 254 H CA 1.144 56.828 56.048 -0.606 0.000 1.345 254 H CB -0.065 28.982 29.762 -1.192 0.000 1.393 254 H HN 0.426 nan 8.280 nan 0.000 0.520 255 I N 0.577 121.104 120.570 -0.072 0.000 2.286 255 I HA -0.247 3.923 4.170 -0.001 0.000 0.248 255 I C 2.692 178.849 176.117 0.067 0.000 1.115 255 I CA 0.727 62.058 61.300 0.052 0.000 1.392 255 I CB -0.211 37.834 38.000 0.075 0.000 1.065 255 I HN 0.318 nan 8.210 nan 0.000 0.418 256 A N 0.836 123.676 122.820 0.034 0.000 1.902 256 A HA -0.126 4.194 4.320 -0.001 0.000 0.217 256 A C 2.429 180.089 177.584 0.127 0.000 1.181 256 A CA 1.876 53.959 52.037 0.075 0.000 0.623 256 A CB -1.357 17.676 19.000 0.056 0.000 0.818 256 A HN 0.449 nan 8.150 nan 0.000 0.443 257 G N -0.250 108.638 108.800 0.146 0.000 2.418 257 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.217 257 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.217 257 G C 1.500 176.559 174.900 0.264 0.000 1.158 257 G CA 1.164 46.402 45.100 0.231 0.000 0.771 257 G HN 0.492 nan 8.290 nan 0.000 0.545 258 L N 1.418 122.807 121.223 0.275 0.000 2.046 258 L HA 0.109 4.449 4.340 -0.001 0.000 0.208 258 L C 3.072 180.078 176.870 0.227 0.000 1.077 258 L CA 2.197 57.215 54.840 0.298 0.000 0.747 258 L CB -0.682 41.571 42.059 0.323 0.000 0.896 258 L HN 0.233 nan 8.230 nan 0.000 0.432 259 A N -1.093 121.834 122.820 0.179 0.000 1.908 259 A HA -0.184 4.136 4.320 -0.001 0.000 0.218 259 A C 2.271 179.956 177.584 0.168 0.000 1.181 259 A CA 2.142 54.268 52.037 0.149 0.000 0.627 259 A CB -1.181 17.888 19.000 0.115 0.000 0.818 259 A HN 0.333 nan 8.150 nan 0.000 0.445 260 V N -0.204 119.820 119.914 0.184 0.000 2.295 260 V HA -0.192 3.928 4.120 -0.001 0.000 0.246 260 V C 2.816 179.049 176.094 0.232 0.000 1.049 260 V CA 2.046 64.462 62.300 0.193 0.000 1.024 260 V CB -1.451 30.489 31.823 0.194 0.000 0.648 260 V HN 0.620 nan 8.190 nan 0.000 0.447 261 G N -0.393 108.565 108.800 0.263 0.000 2.418 261 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.217 261 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.217 261 G C 1.588 176.697 174.900 0.349 0.000 1.158 261 G CA 0.870 46.172 45.100 0.337 0.000 0.771 261 G HN 0.454 nan 8.290 nan 0.000 0.545 262 L N 0.638 122.022 121.223 0.269 0.000 2.046 262 L HA -0.047 4.292 4.340 -0.001 0.000 0.208 262 L C 3.437 180.446 176.870 0.233 0.000 1.077 262 L CA 1.004 55.984 54.840 0.233 0.000 0.747 262 L CB -0.496 41.684 42.059 0.201 0.000 0.896 262 L HN 0.305 nan 8.230 nan 0.000 0.432 263 A N -0.000 122.951 122.820 0.218 0.000 1.865 263 A HA -0.254 4.065 4.320 -0.001 0.000 0.217 263 A C 2.311 180.071 177.584 0.292 0.000 1.191 263 A CA 1.963 54.136 52.037 0.227 0.000 0.623 263 A CB -0.541 18.564 19.000 0.176 0.000 0.826 263 A HN 0.343 nan 8.150 nan 0.000 0.444 264 M N -0.729 119.049 119.600 0.297 0.000 2.159 264 M HA -0.138 4.342 4.480 -0.001 0.000 0.263 264 M C 2.488 179.021 176.300 0.389 0.000 1.063 264 M CA 1.309 56.810 55.300 0.334 0.000 1.110 264 M CB -0.381 32.415 32.600 0.328 0.000 1.374 264 M HN 0.515 nan 8.290 nan 0.000 0.411 265 A N 0.006 123.007 122.820 0.302 0.000 1.898 265 A HA -0.176 4.144 4.320 -0.001 0.000 0.216 265 A C 1.953 179.548 177.584 0.018 0.000 1.181 265 A CA 1.179 53.155 52.037 -0.102 0.000 0.620 265 A CB -0.902 17.918 19.000 -0.299 0.000 0.819 265 A HN 0.509 nan 8.150 nan 0.000 0.442 266 F N 0.739 120.689 119.950 -0.000 0.000 2.095 266 F HA -0.159 4.367 4.527 -0.001 0.000 0.298 266 F C 2.215 178.025 175.800 0.017 0.000 1.104 266 F CA 1.953 59.954 58.000 0.001 0.000 1.232 266 F CB -0.444 38.573 39.000 0.030 0.000 0.987 266 F HN 0.025 nan 8.300 nan 0.000 0.475 267 V N 0.551 120.473 119.914 0.013 0.000 2.295 267 V HA -0.296 3.824 4.120 -0.001 0.000 0.246 267 V C 1.963 178.001 176.094 -0.094 0.000 1.049 267 V CA 2.335 64.591 62.300 -0.074 0.000 1.024 267 V CB -0.690 31.189 31.823 0.093 0.000 0.648 267 V HN 0.272 nan 8.190 nan 0.000 0.447 268 D N 0.115 120.513 120.400 -0.003 0.000 2.264 268 D HA -0.071 4.568 4.640 -0.001 0.000 0.208 268 D C 2.064 178.321 176.300 -0.071 0.000 0.966 268 D CA 1.439 55.444 54.000 0.008 0.000 0.864 268 D CB -0.090 40.784 40.800 0.123 0.000 0.933 268 D HN 0.617 nan 8.370 nan 0.000 0.499 269 S N -0.669 114.944 115.700 -0.147 0.000 2.614 269 S HA 0.173 4.643 4.470 -0.001 0.000 0.230 269 S C 0.493 174.962 174.600 -0.218 0.000 0.952 269 S CA -0.569 57.533 58.200 -0.164 0.000 0.949 269 S CB 0.162 63.262 63.200 -0.167 0.000 0.786 269 S HN -0.055 nan 8.310 nan 0.000 0.478 270 L N 0.000 121.074 121.223 -0.249 0.000 2.949 270 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 270 L CA 0.000 54.682 54.840 -0.263 0.000 0.813 270 L CB 0.000 41.855 42.059 -0.340 0.000 0.961 270 L HN 0.000 nan 8.230 nan 0.000 0.502