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 3lir_1_A DATA FIRST_RESID 105 DATA SEQUENCE MGPVWRKHYI TYRINNYTPD MNREDVDYAI RKAFQVWSNV TPLKFSKINT DATA SEQUENCE GMADILVVFA RGAHGDDHAF DGKGGILAHA FGPGSGIGGD AHFDEDEFWT DATA SEQUENCE THSGGTNLFL TAVHEIGHSL GLGHSSDPKA VMFPTYKYVD INTFRLSADD DATA SEQUENCE IRGIQSLYG 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 105 M HA 0.000 nan 4.480 nan 0.000 0.227 105 M C 0.000 176.251 176.300 -0.082 0.000 1.140 105 M CA 0.000 55.257 55.300 -0.072 0.000 0.988 105 M CB 0.000 32.553 32.600 -0.079 0.000 1.302 106 G N 3.587 112.331 108.800 -0.094 0.000 2.516 106 G HA2 0.668 4.645 3.960 0.028 0.000 0.276 106 G HA3 0.668 4.645 3.960 0.028 0.000 0.276 106 G C -2.778 172.047 174.900 -0.126 0.000 1.390 106 G CA -0.777 44.261 45.100 -0.103 0.000 1.050 106 G HN 0.474 nan 8.290 nan 0.000 0.519 107 P HA 0.280 nan 4.420 nan 0.000 0.271 107 P C -0.306 176.868 177.300 -0.209 0.000 1.216 107 P CA -0.013 62.980 63.100 -0.178 0.000 0.776 107 P CB 1.252 32.826 31.700 -0.210 0.000 0.881 108 V N -1.055 118.737 119.914 -0.203 0.000 2.962 108 V HA 0.534 4.670 4.120 0.028 0.000 0.313 108 V C -0.810 175.245 176.094 -0.065 0.000 1.099 108 V CA -1.410 60.801 62.300 -0.147 0.000 0.971 108 V CB 1.369 33.044 31.823 -0.247 0.000 1.028 108 V HN 0.405 nan 8.190 nan 0.000 0.430 109 W N 1.515 122.991 121.300 0.293 0.000 2.210 109 W HA 0.559 5.243 4.660 0.040 0.000 0.330 109 W C 1.027 177.679 176.519 0.221 0.000 1.334 109 W CA -0.182 57.303 57.345 0.233 0.000 1.227 109 W CB 0.472 30.064 29.460 0.220 0.000 1.178 109 W HN 0.476 nan 8.180 nan 0.000 0.560 110 R N 2.602 123.308 120.500 0.342 0.000 2.568 110 R HA 0.127 4.483 4.340 0.028 0.000 0.288 110 R C -0.464 175.912 176.300 0.126 0.000 1.077 110 R CA -0.098 56.112 56.100 0.183 0.000 1.102 110 R CB -0.599 29.761 30.300 0.100 0.000 1.278 110 R HN 0.461 nan 8.270 nan 0.000 0.560 111 K N -3.151 117.357 120.400 0.180 0.000 2.555 111 K HA 0.311 4.648 4.320 0.028 0.000 0.279 111 K C -0.507 176.159 176.600 0.109 0.000 0.986 111 K CA -0.816 55.500 56.287 0.048 0.000 0.880 111 K CB 1.082 33.631 32.500 0.081 0.000 1.474 111 K HN 0.048 nan 8.250 nan 0.000 0.433 112 H N -0.763 118.334 119.070 0.045 0.000 2.652 112 H HA 0.097 4.676 4.556 0.038 0.000 0.274 112 H C -0.964 174.302 175.328 -0.103 0.000 1.021 112 H CA -0.337 55.685 56.048 -0.042 0.000 1.187 112 H CB 0.564 30.322 29.762 -0.007 0.000 1.505 112 H HN 0.472 nan 8.280 nan 0.000 0.530 113 Y N 1.699 121.952 120.300 -0.079 0.000 2.369 113 Y HA 0.428 4.977 4.550 -0.001 0.000 0.337 113 Y C -1.235 174.537 175.900 -0.214 0.000 0.961 113 Y CA -0.909 57.094 58.100 -0.161 0.000 1.186 113 Y CB 0.373 38.774 38.460 -0.098 0.000 1.139 113 Y HN -0.058 nan 8.280 nan 0.000 0.494 114 I N 6.194 126.309 120.570 -0.759 0.000 2.498 114 I HA 0.315 4.502 4.170 0.028 0.000 0.290 114 I C -0.373 175.368 176.117 -0.627 0.000 1.032 114 I CA -0.806 60.088 61.300 -0.676 0.000 1.073 114 I CB 2.398 40.066 38.000 -0.553 0.000 1.251 114 I HN 0.615 nan 8.210 nan 0.000 0.426 115 T N 2.551 116.775 114.554 -0.550 0.000 2.929 115 T HA 0.668 5.035 4.350 0.028 0.000 0.284 115 T C -0.702 173.885 174.700 -0.188 0.000 1.014 115 T CA -0.546 61.318 62.100 -0.394 0.000 1.051 115 T CB 1.509 70.174 68.868 -0.338 0.000 1.028 115 T HN 0.507 nan 8.240 nan 0.000 0.485 116 Y N -0.389 119.742 120.300 -0.282 0.000 2.576 116 Y HA 0.841 5.400 4.550 0.014 0.000 0.346 116 Y C -0.608 175.238 175.900 -0.090 0.000 1.018 116 Y CA -1.639 56.353 58.100 -0.180 0.000 1.050 116 Y CB 1.777 40.080 38.460 -0.262 0.000 1.280 116 Y HN 0.970 nan 8.280 nan 0.000 0.474 117 R N 2.575 123.140 120.500 0.108 0.000 2.604 117 R HA 0.611 4.968 4.340 0.028 0.000 0.281 117 R C -2.086 174.292 176.300 0.130 0.000 1.020 117 R CA -0.714 55.403 56.100 0.028 0.000 0.899 117 R CB 1.637 31.942 30.300 0.008 0.000 1.205 117 R HN 0.944 nan 8.270 nan 0.000 0.450 118 I N 4.528 125.147 120.570 0.080 0.000 2.291 118 I HA 0.075 4.262 4.170 0.028 0.000 0.292 118 I C 0.934 177.022 176.117 -0.048 0.000 1.064 118 I CA -0.296 60.996 61.300 -0.012 0.000 1.269 118 I CB 1.272 39.175 38.000 -0.162 0.000 1.418 118 I HN 0.774 nan 8.210 nan 0.000 0.485 119 N N 5.672 124.371 118.700 -0.002 0.000 2.188 119 N HA -0.122 4.635 4.740 0.028 0.000 0.184 119 N C 0.133 175.663 175.510 0.034 0.000 1.018 119 N CA 1.097 54.168 53.050 0.034 0.000 0.858 119 N CB 0.307 38.830 38.487 0.061 0.000 0.989 119 N HN 0.789 nan 8.380 nan 0.000 0.426 120 N N -2.217 116.476 118.700 -0.011 0.000 3.046 120 N HA 0.061 4.818 4.740 0.028 0.000 0.243 120 N C -1.916 173.547 175.510 -0.078 0.000 1.452 120 N CA -0.587 52.491 53.050 0.047 0.000 0.882 120 N CB 0.439 38.997 38.487 0.119 0.000 1.425 120 N HN -0.047 nan 8.380 nan 0.000 0.517 121 Y N -0.226 120.086 120.300 0.020 0.000 2.364 121 Y HA 0.369 4.935 4.550 0.026 0.000 0.340 121 Y C 0.992 176.644 175.900 -0.413 0.000 0.975 121 Y CA -0.625 57.367 58.100 -0.181 0.000 1.089 121 Y CB 2.013 40.405 38.460 -0.114 0.000 1.192 121 Y HN 0.589 nan 8.280 nan 0.000 0.454 122 T N 5.073 119.088 114.554 -0.897 0.000 2.916 122 T HA 0.079 4.446 4.350 0.028 0.000 0.303 122 T C -1.414 173.129 174.700 -0.262 0.000 1.025 122 T CA -1.373 60.316 62.100 -0.686 0.000 1.142 122 T CB 0.652 68.937 68.868 -0.972 0.000 0.947 122 T HN 0.513 nan 8.240 nan 0.000 0.544 123 P HA 0.062 nan 4.420 nan 0.000 0.237 123 P C 0.531 177.825 177.300 -0.010 0.000 1.178 123 P CA 0.392 63.473 63.100 -0.031 0.000 0.766 123 P CB 0.246 31.956 31.700 0.016 0.000 0.876 124 D N -0.176 120.200 120.400 -0.040 0.000 2.218 124 D HA -0.041 4.615 4.640 0.028 0.000 0.204 124 D C 1.160 177.372 176.300 -0.146 0.000 0.976 124 D CA 1.238 55.185 54.000 -0.088 0.000 0.853 124 D CB -0.152 40.446 40.800 -0.336 0.000 0.939 124 D HN 0.311 nan 8.370 nan 0.000 0.481 125 M N 0.160 119.688 119.600 -0.121 0.000 2.644 125 M HA 0.188 4.685 4.480 0.028 0.000 0.304 125 M C -0.032 176.242 176.300 -0.044 0.000 1.215 125 M CA -0.933 54.320 55.300 -0.079 0.000 0.871 125 M CB 2.615 35.166 32.600 -0.082 0.000 1.740 125 M HN -0.175 nan 8.290 nan 0.000 0.464 126 N N 1.297 119.984 118.700 -0.022 0.000 2.508 126 N HA 0.171 4.928 4.740 0.028 0.000 0.264 126 N C 0.058 175.544 175.510 -0.039 0.000 1.216 126 N CA -0.231 52.798 53.050 -0.034 0.000 0.943 126 N CB 1.310 39.781 38.487 -0.026 0.000 1.113 126 N HN 0.687 nan 8.380 nan 0.000 0.447 127 R N 1.157 121.589 120.500 -0.112 0.000 2.103 127 R HA -0.182 4.175 4.340 0.028 0.000 0.242 127 R C 1.375 177.647 176.300 -0.047 0.000 1.142 127 R CA 2.015 57.988 56.100 -0.212 0.000 0.960 127 R CB -0.195 29.800 30.300 -0.508 0.000 0.858 127 R HN 0.679 nan 8.270 nan 0.000 0.439 128 E N 0.435 120.615 120.200 -0.034 0.000 2.160 128 E HA -0.168 4.199 4.350 0.028 0.000 0.195 128 E C 1.467 178.126 176.600 0.097 0.000 0.991 128 E CA 1.254 57.673 56.400 0.030 0.000 0.810 128 E CB -0.158 29.538 29.700 -0.005 0.000 0.742 128 E HN 0.299 nan 8.360 nan 0.000 0.466 129 D N -0.510 119.937 120.400 0.078 0.000 2.183 129 D HA -0.060 4.597 4.640 0.028 0.000 0.203 129 D C 1.922 178.323 176.300 0.167 0.000 0.969 129 D CA 0.548 54.621 54.000 0.121 0.000 0.842 129 D CB -0.076 40.766 40.800 0.071 0.000 0.957 129 D HN 0.047 nan 8.370 nan 0.000 0.484 130 V N 1.575 121.580 119.914 0.152 0.000 2.295 130 V HA -0.213 3.924 4.120 0.028 0.000 0.246 130 V C 1.911 178.130 176.094 0.208 0.000 1.049 130 V CA 1.668 64.067 62.300 0.165 0.000 1.024 130 V CB -0.414 31.562 31.823 0.256 0.000 0.648 130 V HN 0.043 nan 8.190 nan 0.000 0.447 131 D N -1.024 119.551 120.400 0.292 0.000 2.116 131 D HA -0.230 4.426 4.640 0.028 0.000 0.193 131 D C 1.916 178.366 176.300 0.249 0.000 0.998 131 D CA 1.824 55.996 54.000 0.287 0.000 0.836 131 D CB -0.317 40.645 40.800 0.269 0.000 0.951 131 D HN 0.610 nan 8.370 nan 0.000 0.449 132 Y N 1.158 121.525 120.300 0.111 0.000 2.163 132 Y HA -0.146 4.424 4.550 0.033 0.000 0.288 132 Y C 2.319 178.265 175.900 0.077 0.000 1.136 132 Y CA 1.811 59.959 58.100 0.080 0.000 1.147 132 Y CB -0.227 38.257 38.460 0.040 0.000 0.987 132 Y HN -0.046 nan 8.280 nan 0.000 0.509 133 A N 0.717 123.593 122.820 0.094 0.000 1.892 133 A HA -0.226 4.110 4.320 0.028 0.000 0.218 133 A C 2.097 179.696 177.584 0.026 0.000 1.188 133 A CA 2.139 54.208 52.037 0.053 0.000 0.631 133 A CB -0.995 18.066 19.000 0.102 0.000 0.822 133 A HN 0.526 nan 8.150 nan 0.000 0.447 134 I N -0.564 120.006 120.570 0.001 0.000 2.252 134 I HA -0.171 4.016 4.170 0.028 0.000 0.245 134 I C 2.535 178.662 176.117 0.017 0.000 1.102 134 I CA 1.734 63.003 61.300 -0.053 0.000 1.385 134 I CB -1.292 36.708 38.000 0.000 0.000 1.064 134 I HN 0.463 nan 8.210 nan 0.000 0.414 135 R N 1.140 121.697 120.500 0.094 0.000 2.073 135 R HA -0.174 4.183 4.340 0.028 0.000 0.234 135 R C 2.246 178.578 176.300 0.053 0.000 1.134 135 R CA 1.332 57.520 56.100 0.146 0.000 0.952 135 R CB 0.067 30.454 30.300 0.145 0.000 0.850 135 R HN 0.140 nan 8.270 nan 0.000 0.433 136 K N 0.256 120.589 120.400 -0.111 0.000 2.097 136 K HA -0.057 4.280 4.320 0.028 0.000 0.205 136 K C 1.976 178.670 176.600 0.155 0.000 1.050 136 K CA 1.302 57.530 56.287 -0.099 0.000 0.938 136 K CB -0.369 31.864 32.500 -0.446 0.000 0.718 136 K HN 0.284 nan 8.250 nan 0.000 0.442 137 A N 0.498 123.392 122.820 0.123 0.000 1.902 137 A HA -0.111 4.226 4.320 0.028 0.000 0.217 137 A C 2.135 179.591 177.584 -0.214 0.000 1.181 137 A CA 1.174 53.117 52.037 -0.158 0.000 0.623 137 A CB -0.750 18.022 19.000 -0.381 0.000 0.818 137 A HN 0.212 nan 8.150 nan 0.000 0.443 138 F N -0.247 119.588 119.950 -0.192 0.000 2.186 138 F HA -0.182 4.358 4.527 0.023 0.000 0.299 138 F C 2.666 178.465 175.800 -0.002 0.000 1.090 138 F CA 1.733 59.547 58.000 -0.309 0.000 1.307 138 F CB -0.160 38.510 39.000 -0.549 0.000 1.019 138 F HN 0.340 nan 8.300 nan 0.000 0.489 139 Q N 0.319 120.253 119.800 0.222 0.000 2.170 139 Q HA -0.166 4.190 4.340 0.028 0.000 0.203 139 Q C 2.203 178.288 176.000 0.142 0.000 0.976 139 Q CA 1.486 57.412 55.803 0.205 0.000 0.858 139 Q CB -0.140 28.676 28.738 0.130 0.000 0.907 139 Q HN 0.280 nan 8.270 nan 0.000 0.433 140 V N -0.106 119.834 119.914 0.042 0.000 2.332 140 V HA -0.282 3.855 4.120 0.028 0.000 0.248 140 V C 1.570 177.570 176.094 -0.158 0.000 1.055 140 V CA 2.169 64.406 62.300 -0.105 0.000 1.038 140 V CB -0.602 31.059 31.823 -0.270 0.000 0.651 140 V HN 0.533 nan 8.190 nan 0.000 0.450 141 W N 0.195 121.562 121.300 0.112 0.000 2.453 141 W HA -0.086 4.579 4.660 0.008 0.000 0.289 141 W C 2.839 179.490 176.519 0.220 0.000 1.215 141 W CA 0.980 58.412 57.345 0.145 0.000 1.297 141 W CB -0.564 28.964 29.460 0.113 0.000 1.113 141 W HN 0.309 nan 8.180 nan 0.000 0.551 142 S N 0.007 116.019 115.700 0.521 0.000 2.423 142 S HA -0.187 4.299 4.470 0.028 0.000 0.231 142 S C 1.251 175.963 174.600 0.187 0.000 1.014 142 S CA 1.387 59.795 58.200 0.345 0.000 0.965 142 S CB -0.993 62.415 63.200 0.346 0.000 0.785 142 S HN 0.419 nan 8.310 nan 0.000 0.495 143 N N 1.069 119.867 118.700 0.164 0.000 2.453 143 N HA -0.010 4.747 4.740 0.028 0.000 0.183 143 N C 1.077 176.638 175.510 0.085 0.000 1.041 143 N CA 1.123 54.231 53.050 0.098 0.000 0.900 143 N CB 0.032 38.560 38.487 0.067 0.000 0.961 143 N HN 0.589 nan 8.380 nan 0.000 0.443 144 V N -3.158 116.829 119.914 0.122 0.000 3.253 144 V HA 0.311 4.448 4.120 0.028 0.000 0.320 144 V C 0.232 176.408 176.094 0.137 0.000 1.442 144 V CA -0.309 62.061 62.300 0.116 0.000 1.097 144 V CB -0.103 31.791 31.823 0.119 0.000 1.008 144 V HN 0.091 nan 8.190 nan 0.000 0.463 145 T N -3.355 111.271 114.554 0.121 0.000 2.812 145 T HA 0.643 5.010 4.350 0.028 0.000 0.294 145 T C -2.648 172.032 174.700 -0.033 0.000 1.159 145 T CA -1.034 61.109 62.100 0.072 0.000 1.008 145 T CB 1.627 70.549 68.868 0.090 0.000 1.289 145 T HN 0.004 nan 8.240 nan 0.000 0.514 146 P HA 0.297 nan 4.420 nan 0.000 0.249 146 P C 0.085 177.193 177.300 -0.321 0.000 1.229 146 P CA -0.133 62.808 63.100 -0.265 0.000 0.788 146 P CB -0.117 31.281 31.700 -0.503 0.000 1.072 147 L N 0.355 121.388 121.223 -0.317 0.000 2.426 147 L HA 0.201 4.557 4.340 0.028 0.000 0.271 147 L C 0.823 177.386 176.870 -0.512 0.000 1.169 147 L CA 0.186 54.749 54.840 -0.461 0.000 0.836 147 L CB 0.243 41.944 42.059 -0.598 0.000 1.112 147 L HN -0.141 nan 8.230 nan 0.000 0.465 148 K N 3.106 123.149 120.400 -0.595 0.000 2.316 148 K HA 0.615 4.952 4.320 0.028 0.000 0.251 148 K C -1.487 174.684 176.600 -0.716 0.000 0.934 148 K CA -0.600 55.420 56.287 -0.445 0.000 0.802 148 K CB 2.289 34.740 32.500 -0.081 0.000 1.171 148 K HN 0.175 nan 8.250 nan 0.000 0.426 149 F N 0.390 120.303 119.950 -0.061 0.000 2.493 149 F HA 0.351 4.905 4.527 0.045 0.000 0.329 149 F C 0.069 175.799 175.800 -0.116 0.000 1.126 149 F CA -0.683 57.194 58.000 -0.205 0.000 0.937 149 F CB 2.261 41.046 39.000 -0.358 0.000 1.146 149 F HN 0.253 nan 8.300 nan 0.000 0.442 150 S N 2.332 117.986 115.700 -0.077 0.000 2.502 150 S HA 0.380 4.867 4.470 0.028 0.000 0.304 150 S C -0.670 173.671 174.600 -0.432 0.000 1.097 150 S CA -0.987 57.146 58.200 -0.111 0.000 1.045 150 S CB 1.698 64.916 63.200 0.030 0.000 1.019 150 S HN 0.552 nan 8.310 nan 0.000 0.481 151 K N 3.813 123.860 120.400 -0.588 0.000 2.276 151 K HA 0.499 4.836 4.320 0.028 0.000 0.283 151 K C -0.470 175.883 176.600 -0.411 0.000 1.044 151 K CA -0.350 55.384 56.287 -0.922 0.000 0.944 151 K CB 0.231 32.302 32.500 -0.715 0.000 1.012 151 K HN 0.720 nan 8.250 nan 0.000 0.472 152 I N 0.744 121.104 120.570 -0.350 0.000 2.892 152 I HA 0.352 4.538 4.170 0.028 0.000 0.306 152 I C -0.509 175.542 176.117 -0.110 0.000 1.078 152 I CA -0.932 60.270 61.300 -0.164 0.000 1.032 152 I CB 2.364 40.294 38.000 -0.116 0.000 1.229 152 I HN 0.652 nan 8.210 nan 0.000 0.435 153 N N 0.902 119.573 118.700 -0.049 0.000 2.250 153 N HA 0.172 4.929 4.740 0.028 0.000 0.190 153 N C -0.459 175.052 175.510 0.002 0.000 1.116 153 N CA 0.094 53.139 53.050 -0.008 0.000 0.881 153 N CB 0.827 39.322 38.487 0.014 0.000 1.006 153 N HN 0.650 nan 8.380 nan 0.000 0.491 154 T N -0.565 113.984 114.554 -0.009 0.000 2.901 154 T HA 0.655 5.022 4.350 0.028 0.000 0.293 154 T C 0.309 175.007 174.700 -0.004 0.000 1.084 154 T CA -0.031 62.070 62.100 0.001 0.000 1.008 154 T CB 1.968 70.838 68.868 0.003 0.000 1.170 154 T HN 0.308 nan 8.240 nan 0.000 0.509 155 G N 1.339 110.141 108.800 0.004 0.000 2.527 155 G HA2 -0.166 3.810 3.960 0.028 0.000 0.227 155 G HA3 -0.166 3.810 3.960 0.028 0.000 0.227 155 G C -0.511 174.392 174.900 0.005 0.000 1.291 155 G CA -0.412 44.691 45.100 0.004 0.000 0.904 155 G HN 0.765 nan 8.290 nan 0.000 0.577 156 M N 1.779 121.381 119.600 0.003 0.000 2.289 156 M HA 0.570 5.067 4.480 0.028 0.000 0.354 156 M C 0.604 176.897 176.300 -0.011 0.000 1.210 156 M CA -0.028 55.277 55.300 0.007 0.000 1.174 156 M CB 0.901 33.511 32.600 0.017 0.000 1.297 156 M HN 1.066 nan 8.290 nan 0.000 0.423 157 A N 2.279 125.093 122.820 -0.011 0.000 2.354 157 A HA 0.235 4.571 4.320 0.028 0.000 0.269 157 A C 0.568 178.143 177.584 -0.016 0.000 1.109 157 A CA -0.526 51.489 52.037 -0.036 0.000 0.800 157 A CB 0.418 19.409 19.000 -0.016 0.000 1.045 157 A HN 0.797 nan 8.150 nan 0.000 0.489 158 D N 1.086 121.432 120.400 -0.089 0.000 2.091 158 D HA -0.021 4.636 4.640 0.028 0.000 0.199 158 D C 0.212 176.537 176.300 0.041 0.000 0.980 158 D CA 1.599 55.536 54.000 -0.105 0.000 0.831 158 D CB 0.075 40.558 40.800 -0.529 0.000 0.987 158 D HN 0.549 nan 8.370 nan 0.000 0.460 159 I N 1.850 122.446 120.570 0.044 0.000 2.359 159 I HA 0.115 4.302 4.170 0.028 0.000 0.284 159 I C -0.652 175.591 176.117 0.209 0.000 1.018 159 I CA -0.716 60.694 61.300 0.183 0.000 1.173 159 I CB 1.765 39.913 38.000 0.246 0.000 1.326 159 I HN -0.152 nan 8.210 nan 0.000 0.462 160 L N 8.329 129.669 121.223 0.195 0.000 2.305 160 L HA 0.407 4.764 4.340 0.028 0.000 0.281 160 L C -0.324 176.677 176.870 0.219 0.000 1.085 160 L CA -0.091 54.863 54.840 0.189 0.000 0.813 160 L CB 1.410 43.572 42.059 0.170 0.000 1.157 160 L HN 0.240 nan 8.230 nan 0.000 0.436 161 V N 6.169 126.197 119.914 0.191 0.000 2.370 161 V HA 0.524 4.660 4.120 0.028 0.000 0.279 161 V C -0.311 175.828 176.094 0.074 0.000 1.029 161 V CA -0.497 61.894 62.300 0.151 0.000 0.870 161 V CB 1.573 33.451 31.823 0.092 0.000 0.984 161 V HN 0.530 nan 8.190 nan 0.000 0.451 162 V N 5.512 125.475 119.914 0.082 0.000 2.709 162 V HA 0.558 4.695 4.120 0.028 0.000 0.308 162 V C -0.913 175.106 176.094 -0.124 0.000 1.062 162 V CA -0.685 61.625 62.300 0.016 0.000 0.901 162 V CB 2.060 33.866 31.823 -0.029 0.000 1.003 162 V HN 0.650 nan 8.190 nan 0.000 0.425 163 F N 2.747 122.704 119.950 0.012 0.000 2.444 163 F HA 0.869 5.413 4.527 0.027 0.000 0.342 163 F C 0.455 176.269 175.800 0.022 0.000 1.121 163 F CA -0.209 57.802 58.000 0.019 0.000 0.997 163 F CB 1.943 40.913 39.000 -0.049 0.000 1.130 163 F HN 0.678 nan 8.300 nan 0.000 0.454 164 A N 3.717 126.653 122.820 0.192 0.000 2.602 164 A HA 0.913 5.249 4.320 0.028 0.000 0.290 164 A C -1.222 176.485 177.584 0.205 0.000 1.114 164 A CA -1.075 51.033 52.037 0.119 0.000 0.683 164 A CB 2.023 20.981 19.000 -0.070 0.000 1.281 164 A HN 0.834 nan 8.150 nan 0.000 0.416 165 R N -0.051 120.583 120.500 0.223 0.000 2.854 165 R HA 0.790 5.147 4.340 0.028 0.000 0.271 165 R C 0.654 177.157 176.300 0.339 0.000 0.994 165 R CA 0.029 56.305 56.100 0.292 0.000 0.945 165 R CB 0.999 31.417 30.300 0.196 0.000 1.194 165 R HN 2.459 nan 8.270 nan 0.000 0.476 166 G N 0.989 110.010 108.800 0.368 0.000 2.627 166 G HA2 -0.301 3.676 3.960 0.028 0.000 0.312 166 G HA3 -0.301 3.676 3.960 0.028 0.000 0.312 166 G C -0.093 175.002 174.900 0.325 0.000 1.299 166 G CA 0.245 45.526 45.100 0.300 0.000 0.989 166 G HN 1.128 nan 8.290 nan 0.000 0.547 167 A N 1.273 124.205 122.820 0.187 0.000 2.347 167 A HA 0.599 4.935 4.320 0.028 0.000 0.287 167 A C 0.683 178.328 177.584 0.102 0.000 1.199 167 A CA 0.792 52.878 52.037 0.081 0.000 0.851 167 A CB -0.162 18.855 19.000 0.029 0.000 1.118 167 A HN 1.584 nan 8.150 nan 0.000 0.525 168 H N 2.050 121.129 119.070 0.015 0.000 2.637 168 H HA 0.405 4.977 4.556 0.028 0.000 0.245 168 H C 0.744 176.080 175.328 0.014 0.000 1.190 168 H CA 0.178 56.235 56.048 0.015 0.000 0.934 168 H CB -0.226 29.537 29.762 0.001 0.000 1.950 168 H HN 1.303 nan 8.280 nan 0.000 0.614 169 G N 1.513 110.234 108.800 -0.133 0.000 2.179 169 G HA2 -0.265 3.712 3.960 0.028 0.000 0.220 169 G HA3 -0.265 3.712 3.960 0.028 0.000 0.220 169 G C -0.320 174.538 174.900 -0.070 0.000 0.990 169 G CA 0.188 45.250 45.100 -0.062 0.000 0.646 169 G HN 0.732 nan 8.290 nan 0.000 0.517 170 D N -0.725 119.590 120.400 -0.141 0.000 2.497 170 D HA 0.578 5.234 4.640 0.028 0.000 0.243 170 D C -0.119 176.141 176.300 -0.067 0.000 1.039 170 D CA -0.838 53.158 54.000 -0.007 0.000 1.052 170 D CB 0.536 41.465 40.800 0.215 0.000 1.344 170 D HN -0.150 nan 8.370 nan 0.000 0.553 171 D N -0.957 119.425 120.400 -0.031 0.000 2.413 171 D HA 0.040 4.697 4.640 0.028 0.000 0.237 171 D C -0.295 175.683 176.300 -0.537 0.000 1.171 171 D CA 0.193 54.029 54.000 -0.274 0.000 0.839 171 D CB -0.162 40.469 40.800 -0.281 0.000 0.950 171 D HN 0.370 nan 8.370 nan 0.000 0.499 172 H N 0.206 119.180 119.070 -0.159 0.000 2.423 172 H HA 0.453 5.027 4.556 0.029 0.000 0.237 172 H C 0.086 175.349 175.328 -0.109 0.000 1.391 172 H CA -0.601 55.352 56.048 -0.158 0.000 1.453 172 H CB 0.599 30.141 29.762 -0.367 0.000 1.484 172 H HN -0.023 nan 8.280 nan 0.000 0.505 173 A N 2.397 125.204 122.820 -0.022 0.000 2.466 173 A HA 0.325 4.661 4.320 0.028 0.000 0.238 173 A C 0.001 177.685 177.584 0.166 0.000 1.074 173 A CA 0.013 52.065 52.037 0.025 0.000 0.774 173 A CB 0.193 19.220 19.000 0.045 0.000 1.015 173 A HN 0.494 nan 8.150 nan 0.000 0.498 174 F N -0.231 119.915 119.950 0.326 0.000 2.362 174 F HA 0.323 4.866 4.527 0.027 0.000 0.311 174 F C 1.049 176.931 175.800 0.135 0.000 1.161 174 F CA -0.170 57.953 58.000 0.204 0.000 1.085 174 F CB 1.060 40.146 39.000 0.143 0.000 1.311 174 F HN 0.693 nan 8.300 nan 0.000 0.524 175 D N -0.743 119.852 120.400 0.325 0.000 2.620 175 D HA 0.349 5.005 4.640 0.028 0.000 0.260 175 D C 0.358 176.725 176.300 0.112 0.000 1.367 175 D CA 0.129 54.237 54.000 0.180 0.000 0.805 175 D CB 0.189 41.077 40.800 0.148 0.000 1.096 175 D HN 0.790 nan 8.370 nan 0.000 0.488 176 G N 1.005 109.871 108.800 0.111 0.000 2.741 176 G HA2 -0.260 3.717 3.960 0.028 0.000 0.222 176 G HA3 -0.260 3.717 3.960 0.028 0.000 0.222 176 G C -0.484 174.419 174.900 0.005 0.000 1.364 176 G CA -0.499 44.635 45.100 0.057 0.000 0.866 176 G HN 0.479 nan 8.290 nan 0.000 0.555 177 K N 0.841 121.231 120.400 -0.016 0.000 2.451 177 K HA 0.485 4.821 4.320 0.028 0.000 0.280 177 K C 1.074 177.639 176.600 -0.057 0.000 1.020 177 K CA 1.270 57.522 56.287 -0.058 0.000 1.008 177 K CB -0.160 32.307 32.500 -0.055 0.000 0.917 177 K HN 2.528 nan 8.250 nan 0.000 0.478 178 G N 2.287 111.031 108.800 -0.093 0.000 2.660 178 G HA2 0.087 4.064 3.960 0.028 0.000 0.247 178 G HA3 0.087 4.064 3.960 0.028 0.000 0.247 178 G C 0.434 175.305 174.900 -0.048 0.000 1.328 178 G CA -0.417 44.640 45.100 -0.072 0.000 0.884 178 G HN 1.299 nan 8.290 nan 0.000 0.531 179 G N -0.686 108.102 108.800 -0.020 0.000 2.622 179 G HA2 -0.127 3.850 3.960 0.028 0.000 0.307 179 G HA3 -0.127 3.850 3.960 0.028 0.000 0.307 179 G C 0.744 175.647 174.900 0.006 0.000 1.226 179 G CA 0.870 45.975 45.100 0.009 0.000 0.997 179 G HN 1.826 nan 8.290 nan 0.000 0.551 180 I N 2.229 122.828 120.570 0.048 0.000 2.668 180 I HA 0.120 4.307 4.170 0.028 0.000 0.285 180 I C 1.697 177.783 176.117 -0.053 0.000 1.168 180 I CA 0.065 61.408 61.300 0.071 0.000 1.424 180 I CB 0.602 38.741 38.000 0.233 0.000 1.377 180 I HN 0.406 nan 8.210 nan 0.000 0.560 181 L N 6.376 127.559 121.223 -0.068 0.000 2.357 181 L HA 0.422 4.779 4.340 0.028 0.000 0.211 181 L C 0.823 177.629 176.870 -0.106 0.000 1.075 181 L CA 0.190 54.959 54.840 -0.118 0.000 0.830 181 L CB -0.142 41.867 42.059 -0.083 0.000 0.996 181 L HN 0.798 nan 8.230 nan 0.000 0.467 182 A N -0.891 121.865 122.820 -0.107 0.000 2.567 182 A HA 0.585 4.922 4.320 0.028 0.000 0.291 182 A C -1.483 176.088 177.584 -0.023 0.000 1.048 182 A CA -0.608 51.303 52.037 -0.210 0.000 0.661 182 A CB 0.893 19.679 19.000 -0.357 0.000 1.288 182 A HN 0.323 nan 8.150 nan 0.000 0.424 183 H N -1.151 117.921 119.070 0.003 0.000 2.981 183 H HA 0.880 5.452 4.556 0.027 0.000 0.327 183 H C -0.767 174.361 175.328 -0.333 0.000 1.342 183 H CA -0.690 55.277 56.048 -0.136 0.000 1.123 183 H CB 1.552 31.216 29.762 -0.162 0.000 1.851 183 H HN 1.858 nan 8.280 nan 0.000 0.531 184 A N 1.257 123.939 122.820 -0.229 0.000 2.572 184 A HA 0.580 4.916 4.320 0.028 0.000 0.295 184 A C -1.950 175.317 177.584 -0.529 0.000 1.072 184 A CA -0.770 51.091 52.037 -0.293 0.000 0.691 184 A CB 1.517 20.452 19.000 -0.108 0.000 1.291 184 A HN 0.425 nan 8.150 nan 0.000 0.404 185 F N 1.057 120.871 119.950 -0.226 0.000 2.399 185 F HA 0.558 5.101 4.527 0.026 0.000 0.334 185 F C 1.396 177.105 175.800 -0.152 0.000 1.097 185 F CA 0.304 58.168 58.000 -0.226 0.000 1.076 185 F CB 1.641 40.515 39.000 -0.210 0.000 1.162 185 F HN 0.776 nan 8.300 nan 0.000 0.495 186 G N 1.780 110.564 108.800 -0.026 0.000 2.684 186 G HA2 0.339 4.315 3.960 0.028 0.000 0.255 186 G HA3 0.339 4.315 3.960 0.028 0.000 0.255 186 G C -2.751 172.034 174.900 -0.192 0.000 1.219 186 G CA -1.327 43.714 45.100 -0.099 0.000 0.901 186 G HN 0.324 nan 8.290 nan 0.000 0.548 187 P HA 0.343 nan 4.420 nan 0.000 0.264 187 P C 0.485 177.342 177.300 -0.739 0.000 1.183 187 P CA 0.984 63.417 63.100 -1.111 0.000 0.763 187 P CB 0.970 31.840 31.700 -1.382 0.000 0.807 188 G N 0.856 109.208 108.800 -0.747 0.000 2.320 188 G HA2 0.377 4.354 3.960 0.028 0.000 0.297 188 G HA3 0.377 4.354 3.960 0.028 0.000 0.297 188 G C -0.887 173.960 174.900 -0.088 0.000 1.344 188 G CA -0.403 44.513 45.100 -0.307 0.000 0.851 188 G HN 0.530 nan 8.290 nan 0.000 0.567 189 S N -0.563 115.124 115.700 -0.022 0.000 2.632 189 S HA 0.764 5.251 4.470 0.028 0.000 0.267 189 S C 1.510 176.119 174.600 0.015 0.000 1.276 189 S CA 0.895 59.124 58.200 0.048 0.000 0.998 189 S CB 1.118 64.336 63.200 0.031 0.000 0.953 189 S HN 2.840 nan 8.310 nan 0.000 0.547 190 G N 1.420 110.240 108.800 0.033 0.000 2.602 190 G HA2 -0.343 3.633 3.960 0.028 0.000 0.310 190 G HA3 -0.343 3.633 3.960 0.028 0.000 0.310 190 G C 0.682 175.562 174.900 -0.032 0.000 1.183 190 G CA 0.467 45.563 45.100 -0.005 0.000 0.979 190 G HN 1.141 nan 8.290 nan 0.000 0.545 191 I N 3.375 123.858 120.570 -0.145 0.000 2.830 191 I HA 0.226 4.413 4.170 0.028 0.000 0.263 191 I C 2.015 177.961 176.117 -0.286 0.000 1.230 191 I CA 1.009 62.134 61.300 -0.293 0.000 1.480 191 I CB -0.736 36.902 38.000 -0.604 0.000 1.095 191 I HN 0.715 nan 8.210 nan 0.000 0.455 192 G N 0.088 108.798 108.800 -0.150 0.000 2.287 192 G HA2 0.250 4.226 3.960 0.028 0.000 0.235 192 G HA3 0.250 4.226 3.960 0.028 0.000 0.235 192 G C 1.083 176.075 174.900 0.154 0.000 1.258 192 G CA 0.217 45.298 45.100 -0.032 0.000 0.884 192 G HN 0.649 nan 8.290 nan 0.000 0.518 193 G N 1.958 110.887 108.800 0.216 0.000 2.284 193 G HA2 -0.283 3.693 3.960 0.028 0.000 0.261 193 G HA3 -0.283 3.693 3.960 0.028 0.000 0.261 193 G C 0.319 175.401 174.900 0.303 0.000 0.997 193 G CA 0.590 45.943 45.100 0.421 0.000 0.621 193 G HN 0.836 nan 8.290 nan 0.000 0.534 194 D N 1.129 121.668 120.400 0.232 0.000 2.372 194 D HA 0.595 5.251 4.640 0.028 0.000 0.243 194 D C 0.492 176.846 176.300 0.090 0.000 1.121 194 D CA 1.058 55.165 54.000 0.179 0.000 0.898 194 D CB 1.340 42.231 40.800 0.151 0.000 1.202 194 D HN 0.857 nan 8.370 nan 0.000 0.428 195 A N 2.480 125.343 122.820 0.071 0.000 2.330 195 A HA 0.487 4.824 4.320 0.028 0.000 0.313 195 A C -0.982 176.594 177.584 -0.013 0.000 1.124 195 A CA -0.635 51.350 52.037 -0.085 0.000 0.774 195 A CB 0.626 19.563 19.000 -0.104 0.000 1.198 195 A HN 0.676 nan 8.150 nan 0.000 0.465 196 H N 0.898 119.820 119.070 -0.248 0.000 2.495 196 H HA 0.561 5.134 4.556 0.028 0.000 0.348 196 H C -1.511 173.511 175.328 -0.510 0.000 1.113 196 H CA -0.466 55.468 56.048 -0.189 0.000 1.195 196 H CB 1.828 31.616 29.762 0.043 0.000 1.521 196 H HN 0.597 nan 8.280 nan 0.000 0.509 197 F N 0.940 120.753 119.950 -0.229 0.000 2.495 197 F HA 0.101 4.643 4.527 0.025 0.000 0.327 197 F C 0.307 175.947 175.800 -0.266 0.000 1.103 197 F CA -0.982 56.769 58.000 -0.415 0.000 0.949 197 F CB 1.412 39.745 39.000 -1.110 0.000 1.142 197 F HN 0.505 nan 8.300 nan 0.000 0.457 198 D N 2.494 122.702 120.400 -0.319 0.000 2.338 198 D HA 0.006 4.663 4.640 0.028 0.000 0.255 198 D C 1.000 177.423 176.300 0.206 0.000 1.237 198 D CA 0.245 53.878 54.000 -0.612 0.000 0.883 198 D CB 1.042 41.248 40.800 -0.991 0.000 1.087 198 D HN 0.583 nan 8.370 nan 0.000 0.485 199 E N 2.505 122.864 120.200 0.267 0.000 2.333 199 E HA -0.144 4.222 4.350 0.028 0.000 0.198 199 E C 0.684 177.400 176.600 0.192 0.000 1.007 199 E CA 0.917 57.537 56.400 0.366 0.000 0.845 199 E CB 0.145 30.005 29.700 0.267 0.000 0.766 199 E HN 0.427 nan 8.360 nan 0.000 0.507 200 D N 0.592 121.041 120.400 0.081 0.000 2.371 200 D HA -0.064 4.593 4.640 0.028 0.000 0.221 200 D C 0.004 176.258 176.300 -0.077 0.000 0.986 200 D CA 0.485 54.496 54.000 0.018 0.000 0.899 200 D CB 0.063 40.874 40.800 0.018 0.000 0.902 200 D HN 0.230 nan 8.370 nan 0.000 0.530 201 E N -0.053 120.029 120.200 -0.196 0.000 2.345 201 E HA 0.129 4.496 4.350 0.028 0.000 0.259 201 E C -0.326 176.000 176.600 -0.456 0.000 1.117 201 E CA -0.614 55.500 56.400 -0.477 0.000 0.913 201 E CB 0.690 29.774 29.700 -1.028 0.000 1.057 201 E HN -0.055 nan 8.360 nan 0.000 0.432 202 F N 1.702 121.306 119.950 -0.577 0.000 2.313 202 F HA 0.254 4.799 4.527 0.030 0.000 0.369 202 F C -0.853 174.671 175.800 -0.459 0.000 1.109 202 F CA -1.195 56.574 58.000 -0.386 0.000 1.132 202 F CB 0.229 39.100 39.000 -0.215 0.000 1.291 202 F HN 0.304 nan 8.300 nan 0.000 0.496 203 W N 5.193 126.204 121.300 -0.481 0.000 2.272 203 W HA 0.463 5.142 4.660 0.031 0.000 0.318 203 W C 0.366 176.520 176.519 -0.608 0.000 1.255 203 W CA -0.195 56.907 57.345 -0.405 0.000 1.200 203 W CB 1.208 30.527 29.460 -0.235 0.000 1.170 203 W HN 0.599 nan 8.180 nan 0.000 0.549 204 T N -2.225 112.207 114.554 -0.203 0.000 2.838 204 T HA 0.386 4.753 4.350 0.028 0.000 0.292 204 T C 0.569 175.181 174.700 -0.147 0.000 1.113 204 T CA -0.354 61.531 62.100 -0.359 0.000 1.008 204 T CB 1.450 69.799 68.868 -0.864 0.000 1.259 204 T HN 0.391 nan 8.240 nan 0.000 0.520 205 T N -1.600 112.898 114.554 -0.094 0.000 3.086 205 T HA 0.252 4.619 4.350 0.028 0.000 0.250 205 T C 0.763 175.568 174.700 0.176 0.000 1.074 205 T CA 0.222 62.385 62.100 0.104 0.000 0.988 205 T CB -0.748 68.223 68.868 0.172 0.000 0.988 205 T HN 0.937 nan 8.240 nan 0.000 0.530 206 H N -0.403 118.735 119.070 0.112 0.000 3.742 206 H HA 0.520 5.092 4.556 0.028 0.000 0.342 206 H C 1.014 176.287 175.328 -0.091 0.000 1.682 206 H CA -0.019 56.069 56.048 0.067 0.000 1.177 206 H CB 0.571 30.336 29.762 0.005 0.000 1.602 206 H HN 0.116 nan 8.280 nan 0.000 0.699 207 S N -0.433 115.124 115.700 -0.239 0.000 2.501 207 S HA 0.180 4.667 4.470 0.028 0.000 0.220 207 S C 1.205 175.652 174.600 -0.255 0.000 0.997 207 S CA 0.111 57.785 58.200 -0.876 0.000 0.919 207 S CB -0.568 61.998 63.200 -1.056 0.000 0.778 207 S HN 0.814 nan 8.310 nan 0.000 0.523 208 G N 0.500 109.346 108.800 0.075 0.000 2.569 208 G HA2 0.477 4.454 3.960 0.028 0.000 0.249 208 G HA3 0.477 4.454 3.960 0.028 0.000 0.249 208 G C 0.889 175.777 174.900 -0.020 0.000 1.216 208 G CA -0.112 45.054 45.100 0.110 0.000 0.845 208 G HN 1.020 nan 8.290 nan 0.000 0.568 209 G N 0.160 108.990 108.800 0.050 0.000 2.611 209 G HA2 -0.170 3.807 3.960 0.028 0.000 0.301 209 G HA3 -0.170 3.807 3.960 0.028 0.000 0.301 209 G C 0.259 175.069 174.900 -0.151 0.000 1.233 209 G CA 0.770 45.870 45.100 0.001 0.000 0.993 209 G HN 1.445 nan 8.290 nan 0.000 0.553 210 T N 1.656 116.021 114.554 -0.315 0.000 2.809 210 T HA 0.468 4.835 4.350 0.028 0.000 0.284 210 T C 0.099 174.740 174.700 -0.099 0.000 0.992 210 T CA -0.438 61.396 62.100 -0.442 0.000 0.957 210 T CB 1.360 69.689 68.868 -0.899 0.000 0.942 210 T HN 0.710 nan 8.240 nan 0.000 0.439 211 N N 3.313 122.122 118.700 0.181 0.000 2.431 211 N HA 0.011 4.768 4.740 0.028 0.000 0.265 211 N C 0.993 176.725 175.510 0.370 0.000 1.184 211 N CA -0.315 52.922 53.050 0.312 0.000 0.943 211 N CB 0.798 39.593 38.487 0.514 0.000 1.080 211 N HN 0.459 nan 8.380 nan 0.000 0.477 212 L N 6.799 128.220 121.223 0.330 0.000 2.017 212 L HA -0.094 4.263 4.340 0.028 0.000 0.208 212 L C 1.927 178.844 176.870 0.078 0.000 1.073 212 L CA 1.708 56.661 54.840 0.189 0.000 0.745 212 L CB -0.998 41.061 42.059 -0.001 0.000 0.894 212 L HN 0.687 nan 8.230 nan 0.000 0.432 213 F N -0.350 119.588 119.950 -0.019 0.000 2.069 213 F HA -0.270 4.269 4.527 0.020 0.000 0.298 213 F C 2.032 177.751 175.800 -0.135 0.000 1.113 213 F CA 2.061 59.994 58.000 -0.112 0.000 1.214 213 F CB -0.317 38.608 39.000 -0.126 0.000 0.978 213 F HN 0.071 nan 8.300 nan 0.000 0.474 214 L N -0.215 120.843 121.223 -0.275 0.000 2.046 214 L HA -0.217 4.140 4.340 0.028 0.000 0.208 214 L C 2.398 179.180 176.870 -0.147 0.000 1.077 214 L CA 1.823 56.407 54.840 -0.427 0.000 0.747 214 L CB -1.186 40.828 42.059 -0.075 0.000 0.896 214 L HN 0.196 nan 8.230 nan 0.000 0.432 215 T N -0.138 114.494 114.554 0.130 0.000 2.788 215 T HA -0.142 4.225 4.350 0.028 0.000 0.268 215 T C 1.973 176.791 174.700 0.197 0.000 1.044 215 T CA 1.265 63.519 62.100 0.256 0.000 1.139 215 T CB -0.188 68.958 68.868 0.462 0.000 0.867 215 T HN 0.442 nan 8.240 nan 0.000 0.454 216 A N 0.914 123.772 122.820 0.062 0.000 1.968 216 A HA 0.024 4.360 4.320 0.028 0.000 0.217 216 A C 2.551 180.046 177.584 -0.150 0.000 1.169 216 A CA 0.930 52.973 52.037 0.011 0.000 0.638 216 A CB -0.846 18.041 19.000 -0.189 0.000 0.812 216 A HN 0.352 nan 8.150 nan 0.000 0.446 217 V N -0.421 119.312 119.914 -0.302 0.000 2.295 217 V HA -0.316 3.821 4.120 0.028 0.000 0.246 217 V C 2.454 178.642 176.094 0.157 0.000 1.049 217 V CA 2.550 64.728 62.300 -0.203 0.000 1.024 217 V CB -1.034 30.436 31.823 -0.588 0.000 0.648 217 V HN 0.861 nan 8.190 nan 0.000 0.447 218 H N 0.228 119.297 119.070 -0.001 0.000 2.321 218 H HA -0.147 4.426 4.556 0.028 0.000 0.300 218 H C 2.349 177.629 175.328 -0.081 0.000 1.087 218 H CA 1.993 58.058 56.048 0.028 0.000 1.319 218 H CB 0.122 29.916 29.762 0.054 0.000 1.379 218 H HN 0.328 nan 8.280 nan 0.000 0.501 219 E N 0.435 120.680 120.200 0.075 0.000 2.072 219 E HA -0.127 4.240 4.350 0.028 0.000 0.191 219 E C 2.539 179.057 176.600 -0.138 0.000 0.985 219 E CA 1.083 57.472 56.400 -0.019 0.000 0.801 219 E CB -0.221 29.396 29.700 -0.137 0.000 0.750 219 E HN 0.619 nan 8.360 nan 0.000 0.452 220 I N 0.969 121.425 120.570 -0.191 0.000 2.286 220 I HA -0.192 3.995 4.170 0.028 0.000 0.248 220 I C 2.457 178.302 176.117 -0.453 0.000 1.115 220 I CA 1.162 62.264 61.300 -0.330 0.000 1.392 220 I CB -0.597 37.067 38.000 -0.560 0.000 1.065 220 I HN 0.109 nan 8.210 nan 0.000 0.418 221 G N 0.466 108.963 108.800 -0.505 0.000 2.529 221 G HA2 -0.291 3.686 3.960 0.028 0.000 0.219 221 G HA3 -0.291 3.686 3.960 0.028 0.000 0.219 221 G C 1.521 176.104 174.900 -0.527 0.000 1.177 221 G CA 0.984 45.591 45.100 -0.822 0.000 0.773 221 G HN 0.365 nan 8.290 nan 0.000 0.573 222 H N 0.642 119.516 119.070 -0.327 0.000 2.353 222 H HA 0.007 4.580 4.556 0.029 0.000 0.300 222 H C 3.036 178.265 175.328 -0.165 0.000 1.090 222 H CA 1.357 57.250 56.048 -0.257 0.000 1.327 222 H CB -0.523 29.087 29.762 -0.254 0.000 1.383 222 H HN 0.292 nan 8.280 nan 0.000 0.508 223 S N 0.449 116.152 115.700 0.005 0.000 2.419 223 S HA -0.055 4.432 4.470 0.028 0.000 0.235 223 S C 2.180 176.950 174.600 0.283 0.000 1.019 223 S CA 0.615 58.894 58.200 0.131 0.000 0.982 223 S CB -0.089 63.194 63.200 0.137 0.000 0.789 223 S HN 0.295 nan 8.310 nan 0.000 0.490 224 L N -0.216 121.083 121.223 0.127 0.000 2.567 224 L HA 0.270 4.627 4.340 0.028 0.000 0.225 224 L C 1.704 178.686 176.870 0.186 0.000 1.119 224 L CA 0.503 55.505 54.840 0.269 0.000 0.871 224 L CB -0.020 42.051 42.059 0.021 0.000 1.036 224 L HN 0.503 nan 8.230 nan 0.000 0.459 225 G N -0.096 108.705 108.800 0.003 0.000 2.205 225 G HA2 -0.175 3.801 3.960 0.028 0.000 0.180 225 G HA3 -0.175 3.801 3.960 0.028 0.000 0.180 225 G C 0.110 174.963 174.900 -0.078 0.000 1.004 225 G CA -0.614 44.452 45.100 -0.055 0.000 0.670 225 G HN 0.095 nan 8.290 nan 0.000 0.496 226 L N 1.127 122.280 121.223 -0.116 0.000 2.417 226 L HA 0.619 4.976 4.340 0.028 0.000 0.268 226 L C 1.450 178.292 176.870 -0.046 0.000 1.158 226 L CA 0.116 54.882 54.840 -0.124 0.000 0.819 226 L CB 0.950 42.868 42.059 -0.235 0.000 1.112 226 L HN 0.224 nan 8.230 nan 0.000 0.458 227 G N -0.141 108.634 108.800 -0.043 0.000 2.702 227 G HA2 0.361 4.338 3.960 0.028 0.000 0.254 227 G HA3 0.361 4.338 3.960 0.028 0.000 0.254 227 G C -0.792 174.117 174.900 0.015 0.000 1.380 227 G CA -0.557 44.517 45.100 -0.043 0.000 1.042 227 G HN 0.626 nan 8.290 nan 0.000 0.557 228 H N -1.196 117.923 119.070 0.080 0.000 2.505 228 H HA 0.478 5.050 4.556 0.027 0.000 0.355 228 H C 0.092 175.450 175.328 0.049 0.000 1.179 228 H CA -0.089 55.998 56.048 0.065 0.000 1.343 228 H CB 1.544 31.332 29.762 0.043 0.000 1.501 228 H HN 0.408 nan 8.280 nan 0.000 0.569 229 S N 0.055 115.891 115.700 0.227 0.000 2.593 229 S HA 0.135 4.622 4.470 0.028 0.000 0.297 229 S C 0.815 175.547 174.600 0.220 0.000 1.112 229 S CA -0.487 57.830 58.200 0.195 0.000 1.043 229 S CB 0.951 64.279 63.200 0.214 0.000 1.054 229 S HN 0.730 nan 8.310 nan 0.000 0.516 230 S N 1.555 117.382 115.700 0.213 0.000 2.556 230 S HA 0.142 4.628 4.470 0.028 0.000 0.216 230 S C 0.055 174.853 174.600 0.329 0.000 0.970 230 S CA -0.290 58.075 58.200 0.275 0.000 0.912 230 S CB -0.243 63.053 63.200 0.160 0.000 0.790 230 S HN 0.722 nan 8.310 nan 0.000 0.504 231 D N 3.080 123.633 120.400 0.256 0.000 2.336 231 D HA 0.301 4.958 4.640 0.028 0.000 0.249 231 D C -1.868 174.428 176.300 -0.007 0.000 1.213 231 D CA -2.341 51.725 54.000 0.111 0.000 0.870 231 D CB 1.441 42.283 40.800 0.070 0.000 1.076 231 D HN 0.001 nan 8.370 nan 0.000 0.483 232 P HA -0.106 nan 4.420 nan 0.000 0.223 232 P C 0.585 177.589 177.300 -0.493 0.000 1.144 232 P CA 0.896 63.442 63.100 -0.924 0.000 0.783 232 P CB 0.295 31.618 31.700 -0.627 0.000 0.771 233 K N -1.264 119.000 120.400 -0.227 0.000 2.374 233 K HA 0.284 4.620 4.320 0.028 0.000 0.196 233 K C 0.808 177.371 176.600 -0.062 0.000 1.023 233 K CA -0.221 55.982 56.287 -0.140 0.000 1.103 233 K CB -0.104 32.326 32.500 -0.116 0.000 0.848 233 K HN 0.029 nan 8.250 nan 0.000 0.528 234 A N 0.871 123.698 122.820 0.011 0.000 2.354 234 A HA 0.184 4.520 4.320 0.028 0.000 0.269 234 A C 1.409 179.097 177.584 0.174 0.000 1.109 234 A CA -0.342 51.752 52.037 0.095 0.000 0.800 234 A CB 0.885 19.978 19.000 0.156 0.000 1.045 234 A HN -0.012 nan 8.150 nan 0.000 0.489 235 V N 2.592 122.617 119.914 0.184 0.000 2.759 235 V HA -0.128 4.008 4.120 0.028 0.000 0.256 235 V C 1.456 177.786 176.094 0.394 0.000 1.080 235 V CA 1.744 64.210 62.300 0.277 0.000 1.101 235 V CB -0.417 31.587 31.823 0.302 0.000 0.698 235 V HN 0.780 nan 8.190 nan 0.000 0.477 236 M N -0.770 119.025 119.600 0.325 0.000 2.563 236 M HA 0.201 4.698 4.480 0.028 0.000 0.231 236 M C 0.469 176.992 176.300 0.370 0.000 1.136 236 M CA -0.552 54.913 55.300 0.275 0.000 1.026 236 M CB -1.154 31.521 32.600 0.126 0.000 1.597 236 M HN 0.317 nan 8.290 nan 0.000 0.495 237 F N 2.712 122.772 119.950 0.183 0.000 2.563 237 F HA 0.110 4.653 4.527 0.026 0.000 0.363 237 F C -1.389 174.403 175.800 -0.013 0.000 1.123 237 F CA -1.332 56.708 58.000 0.066 0.000 1.307 237 F CB 0.634 39.650 39.000 0.027 0.000 1.115 237 F HN 0.005 nan 8.300 nan 0.000 0.592 238 P HA -0.044 nan 4.420 nan 0.000 0.223 238 P C -0.427 176.654 177.300 -0.365 0.000 1.151 238 P CA 1.178 63.802 63.100 -0.793 0.000 0.787 238 P CB -0.137 31.029 31.700 -0.890 0.000 0.788 239 T N -3.618 110.846 114.554 -0.150 0.000 2.859 239 T HA 0.344 4.710 4.350 0.028 0.000 0.281 239 T C -0.697 174.075 174.700 0.121 0.000 1.005 239 T CA -0.977 61.146 62.100 0.037 0.000 1.025 239 T CB 0.832 69.772 68.868 0.119 0.000 0.977 239 T HN -0.086 nan 8.240 nan 0.000 0.458 240 Y N 3.043 123.330 120.300 -0.022 0.000 2.511 240 Y HA 0.386 4.952 4.550 0.026 0.000 0.332 240 Y C -0.026 175.905 175.900 0.052 0.000 1.177 240 Y CA -0.071 58.028 58.100 -0.003 0.000 1.422 240 Y CB 0.502 38.955 38.460 -0.011 0.000 1.271 240 Y HN 0.866 nan 8.280 nan 0.000 0.550 241 K N 5.351 125.325 120.400 -0.709 0.000 2.581 241 K HA 0.256 4.593 4.320 0.028 0.000 0.249 241 K C -1.916 174.279 176.600 -0.676 0.000 0.966 241 K CA -0.795 55.181 56.287 -0.518 0.000 0.811 241 K CB 0.435 32.814 32.500 -0.202 0.000 1.223 241 K HN 0.546 nan 8.250 nan 0.000 0.438 242 Y N 3.552 123.516 120.300 -0.560 0.000 2.526 242 Y HA 0.359 4.926 4.550 0.029 0.000 0.330 242 Y C -0.227 175.607 175.900 -0.110 0.000 1.156 242 Y CA 0.081 58.022 58.100 -0.266 0.000 1.419 242 Y CB 0.669 39.121 38.460 -0.013 0.000 1.250 242 Y HN 0.558 nan 8.280 nan 0.000 0.540 243 V N 2.697 122.081 119.914 -0.883 0.000 2.914 243 V HA 0.369 4.506 4.120 0.028 0.000 0.314 243 V C -0.587 174.986 176.094 -0.868 0.000 1.084 243 V CA -1.383 60.557 62.300 -0.601 0.000 0.963 243 V CB 1.739 33.444 31.823 -0.196 0.000 1.025 243 V HN 0.757 nan 8.190 nan 0.000 0.432 244 D N 1.339 121.535 120.400 -0.340 0.000 2.581 244 D HA 0.002 4.658 4.640 0.028 0.000 0.238 244 D C 0.720 176.992 176.300 -0.047 0.000 1.145 244 D CA 0.391 54.339 54.000 -0.087 0.000 0.866 244 D CB 0.806 41.630 40.800 0.040 0.000 1.151 244 D HN 0.543 nan 8.370 nan 0.000 0.500 245 I N 3.836 124.420 120.570 0.025 0.000 2.439 245 I HA -0.133 4.054 4.170 0.028 0.000 0.251 245 I C 1.860 178.011 176.117 0.056 0.000 1.139 245 I CA 0.783 62.117 61.300 0.056 0.000 1.438 245 I CB -0.254 37.792 38.000 0.077 0.000 1.085 245 I HN 0.535 nan 8.210 nan 0.000 0.427 246 N N -1.046 117.690 118.700 0.059 0.000 2.494 246 N HA -0.060 4.697 4.740 0.028 0.000 0.182 246 N C 1.376 176.917 175.510 0.052 0.000 1.076 246 N CA 1.021 54.096 53.050 0.043 0.000 0.908 246 N CB 0.261 38.773 38.487 0.043 0.000 0.967 246 N HN 0.255 nan 8.380 nan 0.000 0.449 247 T N -0.365 114.229 114.554 0.066 0.000 3.084 247 T HA 0.138 4.505 4.350 0.028 0.000 0.270 247 T C -0.124 174.603 174.700 0.045 0.000 1.008 247 T CA -0.596 61.527 62.100 0.039 0.000 0.900 247 T CB -0.252 68.625 68.868 0.014 0.000 1.084 247 T HN 0.041 nan 8.240 nan 0.000 0.538 248 F N 3.408 123.343 119.950 -0.024 0.000 2.608 248 F HA 0.396 4.935 4.527 0.021 0.000 0.380 248 F C 0.300 176.086 175.800 -0.023 0.000 1.083 248 F CA 0.167 58.160 58.000 -0.012 0.000 1.266 248 F CB 0.352 39.407 39.000 0.092 0.000 1.076 248 F HN -0.013 nan 8.300 nan 0.000 0.574 249 R N 6.239 126.102 120.500 -1.062 0.000 2.604 249 R HA 0.415 4.772 4.340 0.028 0.000 0.281 249 R C -1.170 174.479 176.300 -1.084 0.000 1.020 249 R CA -1.152 54.449 56.100 -0.831 0.000 0.899 249 R CB 1.744 31.810 30.300 -0.389 0.000 1.205 249 R HN 0.655 nan 8.270 nan 0.000 0.450 250 L N 2.140 122.915 121.223 -0.746 0.000 2.506 250 L HA 0.039 4.396 4.340 0.028 0.000 0.281 250 L C 0.958 177.648 176.870 -0.299 0.000 1.228 250 L CA 0.318 54.878 54.840 -0.467 0.000 0.850 250 L CB 0.484 42.343 42.059 -0.333 0.000 1.110 250 L HN 0.750 nan 8.230 nan 0.000 0.496 251 S N 1.791 117.380 115.700 -0.184 0.000 2.632 251 S HA 0.342 4.829 4.470 0.028 0.000 0.267 251 S C 1.052 175.622 174.600 -0.049 0.000 1.276 251 S CA -0.253 57.883 58.200 -0.107 0.000 0.998 251 S CB 1.584 64.749 63.200 -0.058 0.000 0.953 251 S HN 0.688 nan 8.310 nan 0.000 0.547 252 A N 0.609 123.410 122.820 -0.033 0.000 1.978 252 A HA -0.112 4.224 4.320 0.028 0.000 0.220 252 A C 1.766 179.366 177.584 0.027 0.000 1.170 252 A CA 2.068 54.102 52.037 -0.005 0.000 0.636 252 A CB -1.367 17.629 19.000 -0.006 0.000 0.810 252 A HN 1.001 nan 8.150 nan 0.000 0.448 253 D N -0.271 120.150 120.400 0.034 0.000 2.117 253 D HA -0.139 4.518 4.640 0.028 0.000 0.198 253 D C 1.351 177.710 176.300 0.100 0.000 0.982 253 D CA 1.421 55.459 54.000 0.063 0.000 0.828 253 D CB -0.094 40.747 40.800 0.068 0.000 0.967 253 D HN 0.398 nan 8.370 nan 0.000 0.464 254 D N -0.074 120.396 120.400 0.118 0.000 2.117 254 D HA -0.137 4.519 4.640 0.028 0.000 0.197 254 D C 2.285 178.739 176.300 0.258 0.000 0.987 254 D CA 0.770 54.903 54.000 0.221 0.000 0.829 254 D CB -0.174 40.746 40.800 0.199 0.000 0.961 254 D HN 0.387 nan 8.370 nan 0.000 0.460 255 I N 0.857 121.520 120.570 0.155 0.000 2.179 255 I HA -0.226 3.961 4.170 0.028 0.000 0.242 255 I C 2.724 178.922 176.117 0.136 0.000 1.088 255 I CA 0.773 62.164 61.300 0.151 0.000 1.357 255 I CB -0.245 37.799 38.000 0.072 0.000 1.051 255 I HN -0.082 nan 8.210 nan 0.000 0.409 256 R N 1.328 121.886 120.500 0.096 0.000 2.094 256 R HA -0.206 4.150 4.340 0.028 0.000 0.239 256 R C 2.285 178.637 176.300 0.086 0.000 1.137 256 R CA 2.173 58.320 56.100 0.078 0.000 0.943 256 R CB -0.848 29.486 30.300 0.058 0.000 0.850 256 R HN 0.442 nan 8.270 nan 0.000 0.433 257 G N 1.098 109.958 108.800 0.100 0.000 2.459 257 G HA2 -0.293 3.684 3.960 0.028 0.000 0.217 257 G HA3 -0.293 3.684 3.960 0.028 0.000 0.217 257 G C 1.389 176.340 174.900 0.085 0.000 1.183 257 G CA 0.893 46.040 45.100 0.079 0.000 0.776 257 G HN 0.387 nan 8.290 nan 0.000 0.552 258 I N 0.377 121.042 120.570 0.158 0.000 2.439 258 I HA -0.042 4.145 4.170 0.028 0.000 0.251 258 I C 2.772 179.019 176.117 0.217 0.000 1.139 258 I CA 1.059 62.477 61.300 0.197 0.000 1.438 258 I CB -0.124 38.060 38.000 0.307 0.000 1.085 258 I HN 0.214 nan 8.210 nan 0.000 0.427 259 Q N -0.431 119.473 119.800 0.173 0.000 2.291 259 Q HA -0.135 4.222 4.340 0.028 0.000 0.205 259 Q C 2.246 178.292 176.000 0.077 0.000 0.970 259 Q CA 1.499 57.382 55.803 0.133 0.000 0.876 259 Q CB -0.191 28.612 28.738 0.108 0.000 0.935 259 Q HN 0.674 nan 8.270 nan 0.000 0.455 260 S N -0.083 115.645 115.700 0.047 0.000 2.453 260 S HA -0.018 4.468 4.470 0.028 0.000 0.231 260 S C 1.810 176.373 174.600 -0.060 0.000 1.005 260 S CA 0.490 58.690 58.200 0.001 0.000 0.949 260 S CB -0.119 63.080 63.200 -0.003 0.000 0.774 260 S HN 0.276 nan 8.310 nan 0.000 0.510 261 L N -1.342 119.818 121.223 -0.105 0.000 2.253 261 L HA 0.340 4.697 4.340 0.028 0.000 0.205 261 L C -0.115 176.412 176.870 -0.573 0.000 1.078 261 L CA 0.346 54.961 54.840 -0.374 0.000 0.805 261 L CB -0.082 41.683 42.059 -0.489 0.000 0.963 261 L HN 0.287 nan 8.230 nan 0.000 0.459 262 Y N -0.583 119.761 120.300 0.073 0.000 2.442 262 Y HA 0.708 5.284 4.550 0.044 0.000 0.344 262 Y C 0.362 176.289 175.900 0.045 0.000 0.976 262 Y CA -0.862 57.289 58.100 0.085 0.000 1.040 262 Y CB 2.007 40.511 38.460 0.073 0.000 1.228 262 Y HN -0.046 nan 8.280 nan 0.000 0.451 263 G N 0.000 108.905 108.800 0.174 0.000 5.446 263 G HA2 0.000 3.977 3.960 0.028 0.000 0.244 263 G HA3 0.000 3.977 3.960 0.028 0.000 0.244 263 G CA 0.000 45.249 45.100 0.249 0.000 0.502 263 G HN 0.000 nan 8.290 nan 0.000 0.925