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 1rmz_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 0.000 176.248 176.300 -0.087 0.000 1.140 105 M CA 0.000 55.254 55.300 -0.077 0.000 0.988 105 M CB 0.000 32.542 32.600 -0.096 0.000 1.302 106 G N 0.371 109.109 108.800 -0.102 0.000 2.532 106 G HA2 0.762 4.736 3.960 0.023 0.000 0.291 106 G HA3 0.762 4.736 3.960 0.023 0.000 0.291 106 G C -2.768 172.051 174.900 -0.135 0.000 1.349 106 G CA -1.252 43.781 45.100 -0.111 0.000 1.038 106 G HN 0.644 nan 8.290 nan 0.000 0.518 107 P HA 0.243 nan 4.420 nan 0.000 0.268 107 P C -0.185 176.981 177.300 -0.223 0.000 1.204 107 P CA 0.029 63.018 63.100 -0.186 0.000 0.768 107 P CB 1.135 32.706 31.700 -0.215 0.000 0.842 108 V N -0.543 119.245 119.914 -0.210 0.000 3.001 108 V HA 0.543 4.677 4.120 0.023 0.000 0.314 108 V C -0.724 175.324 176.094 -0.077 0.000 1.099 108 V CA -1.494 60.706 62.300 -0.167 0.000 0.989 108 V CB 1.376 33.034 31.823 -0.275 0.000 1.040 108 V HN 0.403 nan 8.190 nan 0.000 0.434 109 W N 1.474 122.949 121.300 0.291 0.000 2.308 109 W HA 0.455 5.137 4.660 0.037 0.000 0.324 109 W C 1.287 177.949 176.519 0.239 0.000 1.387 109 W CA -0.331 57.163 57.345 0.247 0.000 1.250 109 W CB 0.395 30.003 29.460 0.247 0.000 1.257 109 W HN 0.491 nan 8.180 nan 0.000 0.554 110 R N 3.424 124.134 120.500 0.350 0.000 3.192 110 R HA 0.054 4.407 4.340 0.023 0.000 0.264 110 R C -0.254 176.152 176.300 0.178 0.000 1.464 110 R CA 0.147 56.371 56.100 0.208 0.000 1.309 110 R CB -0.467 29.904 30.300 0.118 0.000 1.283 110 R HN 0.475 nan 8.270 nan 0.000 0.584 111 K N -2.491 118.060 120.400 0.252 0.000 2.575 111 K HA 0.258 4.592 4.320 0.023 0.000 0.279 111 K C -0.471 176.272 176.600 0.239 0.000 0.969 111 K CA -0.927 55.443 56.287 0.138 0.000 0.868 111 K CB 1.068 33.649 32.500 0.136 0.000 1.457 111 K HN 0.015 nan 8.250 nan 0.000 0.426 112 H N -0.818 118.296 119.070 0.075 0.000 2.648 112 H HA 0.069 4.639 4.556 0.023 0.000 0.265 112 H C -0.719 174.545 175.328 -0.106 0.000 0.961 112 H CA -0.216 55.818 56.048 -0.023 0.000 1.185 112 H CB 0.505 30.267 29.762 0.000 0.000 1.449 112 H HN 0.432 nan 8.280 nan 0.000 0.523 113 Y N 1.811 122.078 120.300 -0.054 0.000 2.353 113 Y HA 0.375 4.930 4.550 0.008 0.000 0.340 113 Y C -0.973 174.815 175.900 -0.187 0.000 0.972 113 Y CA -0.735 57.283 58.100 -0.137 0.000 1.157 113 Y CB 0.211 38.620 38.460 -0.084 0.000 1.157 113 Y HN -0.040 nan 8.280 nan 0.000 0.495 114 I N 5.808 126.053 120.570 -0.542 0.000 2.498 114 I HA 0.313 4.497 4.170 0.023 0.000 0.290 114 I C -0.404 175.478 176.117 -0.391 0.000 1.032 114 I CA -0.793 60.235 61.300 -0.453 0.000 1.073 114 I CB 2.350 40.084 38.000 -0.444 0.000 1.251 114 I HN 0.571 nan 8.210 nan 0.000 0.426 115 T N 2.438 116.804 114.554 -0.313 0.000 2.929 115 T HA 0.678 5.042 4.350 0.023 0.000 0.284 115 T C -0.728 173.895 174.700 -0.127 0.000 1.014 115 T CA -0.556 61.402 62.100 -0.237 0.000 1.051 115 T CB 1.495 70.264 68.868 -0.165 0.000 1.028 115 T HN 0.516 nan 8.240 nan 0.000 0.485 116 Y N -0.403 119.730 120.300 -0.279 0.000 2.581 116 Y HA 0.832 5.383 4.550 0.002 0.000 0.345 116 Y C -0.683 175.149 175.900 -0.114 0.000 1.036 116 Y CA -1.594 56.384 58.100 -0.203 0.000 1.042 116 Y CB 1.799 40.044 38.460 -0.359 0.000 1.289 116 Y HN 0.962 nan 8.280 nan 0.000 0.471 117 R N 2.982 123.532 120.500 0.084 0.000 2.604 117 R HA 0.610 4.963 4.340 0.023 0.000 0.281 117 R C -1.944 174.434 176.300 0.129 0.000 1.020 117 R CA -0.774 55.336 56.100 0.015 0.000 0.899 117 R CB 1.643 31.943 30.300 0.001 0.000 1.205 117 R HN 0.945 nan 8.270 nan 0.000 0.450 118 I N 4.536 125.157 120.570 0.086 0.000 2.308 118 I HA 0.034 4.217 4.170 0.023 0.000 0.293 118 I C 1.070 177.171 176.117 -0.026 0.000 1.078 118 I CA -0.187 61.103 61.300 -0.017 0.000 1.292 118 I CB 1.081 38.969 38.000 -0.187 0.000 1.423 118 I HN 0.771 nan 8.210 nan 0.000 0.493 119 N N 5.857 124.564 118.700 0.013 0.000 2.120 119 N HA -0.149 4.605 4.740 0.023 0.000 0.188 119 N C 0.227 175.779 175.510 0.070 0.000 1.024 119 N CA 1.312 54.394 53.050 0.054 0.000 0.852 119 N CB 0.284 38.813 38.487 0.069 0.000 1.003 119 N HN 0.794 nan 8.380 nan 0.000 0.424 120 N N -2.318 116.403 118.700 0.035 0.000 2.927 120 N HA 0.083 4.837 4.740 0.023 0.000 0.248 120 N C -1.888 173.631 175.510 0.016 0.000 1.443 120 N CA -0.583 52.537 53.050 0.118 0.000 0.870 120 N CB 0.571 39.151 38.487 0.154 0.000 1.444 120 N HN -0.001 nan 8.380 nan 0.000 0.519 121 Y N -0.288 120.042 120.300 0.049 0.000 2.350 121 Y HA 0.325 4.888 4.550 0.021 0.000 0.338 121 Y C 0.860 176.530 175.900 -0.383 0.000 0.961 121 Y CA -0.731 57.278 58.100 -0.152 0.000 1.100 121 Y CB 2.092 40.493 38.460 -0.099 0.000 1.179 121 Y HN 0.585 nan 8.280 nan 0.000 0.454 122 T N 5.217 119.245 114.554 -0.877 0.000 2.928 122 T HA 0.050 4.414 4.350 0.023 0.000 0.305 122 T C -1.334 173.205 174.700 -0.267 0.000 1.035 122 T CA -1.207 60.477 62.100 -0.693 0.000 1.145 122 T CB 0.615 68.854 68.868 -1.048 0.000 0.963 122 T HN 0.522 nan 8.240 nan 0.000 0.545 123 P HA 0.069 nan 4.420 nan 0.000 0.237 123 P C 0.456 177.739 177.300 -0.030 0.000 1.178 123 P CA 0.385 63.458 63.100 -0.044 0.000 0.766 123 P CB 0.261 31.965 31.700 0.007 0.000 0.876 124 D N -0.346 120.008 120.400 -0.078 0.000 2.219 124 D HA 0.003 4.657 4.640 0.023 0.000 0.205 124 D C 1.116 177.304 176.300 -0.186 0.000 0.970 124 D CA 1.148 55.062 54.000 -0.143 0.000 0.851 124 D CB -0.064 40.475 40.800 -0.435 0.000 0.943 124 D HN 0.306 nan 8.370 nan 0.000 0.488 125 M N -0.202 119.309 119.600 -0.149 0.000 2.591 125 M HA 0.194 4.688 4.480 0.023 0.000 0.306 125 M C -0.311 175.955 176.300 -0.057 0.000 1.190 125 M CA -1.059 54.177 55.300 -0.105 0.000 0.889 125 M CB 2.617 35.147 32.600 -0.118 0.000 1.728 125 M HN -0.293 nan 8.290 nan 0.000 0.458 126 N N 0.946 119.627 118.700 -0.031 0.000 2.454 126 N HA 0.023 4.777 4.740 0.023 0.000 0.254 126 N C 0.742 176.236 175.510 -0.027 0.000 1.228 126 N CA 0.257 53.289 53.050 -0.030 0.000 0.900 126 N CB 0.962 39.437 38.487 -0.020 0.000 1.089 126 N HN 0.661 nan 8.380 nan 0.000 0.449 127 R N 2.077 122.531 120.500 -0.076 0.000 2.091 127 R HA -0.205 4.149 4.340 0.023 0.000 0.238 127 R C 1.348 177.641 176.300 -0.012 0.000 1.136 127 R CA 1.831 57.849 56.100 -0.137 0.000 0.959 127 R CB -0.183 29.884 30.300 -0.387 0.000 0.856 127 R HN 0.824 nan 8.270 nan 0.000 0.437 128 E N 0.007 120.197 120.200 -0.016 0.000 2.118 128 E HA -0.198 4.166 4.350 0.023 0.000 0.195 128 E C 1.442 178.100 176.600 0.096 0.000 0.992 128 E CA 1.782 58.204 56.400 0.036 0.000 0.804 128 E CB 0.050 29.749 29.700 -0.001 0.000 0.741 128 E HN 0.367 nan 8.360 nan 0.000 0.458 129 D N -0.684 119.757 120.400 0.068 0.000 2.183 129 D HA -0.098 4.556 4.640 0.023 0.000 0.203 129 D C 1.915 178.301 176.300 0.144 0.000 0.969 129 D CA 0.553 54.609 54.000 0.094 0.000 0.842 129 D CB 0.004 40.827 40.800 0.038 0.000 0.957 129 D HN 0.065 nan 8.370 nan 0.000 0.484 130 V N 1.507 121.504 119.914 0.139 0.000 2.307 130 V HA -0.194 3.940 4.120 0.023 0.000 0.245 130 V C 1.926 178.136 176.094 0.193 0.000 1.045 130 V CA 1.583 63.971 62.300 0.148 0.000 1.024 130 V CB -0.366 31.589 31.823 0.220 0.000 0.651 130 V HN 0.074 nan 8.190 nan 0.000 0.449 131 D N -0.940 119.627 120.400 0.280 0.000 2.123 131 D HA -0.228 4.426 4.640 0.023 0.000 0.196 131 D C 1.942 178.375 176.300 0.222 0.000 0.992 131 D CA 1.798 55.960 54.000 0.270 0.000 0.833 131 D CB -0.277 40.677 40.800 0.257 0.000 0.954 131 D HN 0.588 nan 8.370 nan 0.000 0.455 132 Y N 1.445 121.802 120.300 0.094 0.000 2.145 132 Y HA -0.184 4.386 4.550 0.032 0.000 0.286 132 Y C 2.356 178.290 175.900 0.055 0.000 1.145 132 Y CA 1.911 60.048 58.100 0.061 0.000 1.148 132 Y CB -0.218 38.257 38.460 0.024 0.000 0.981 132 Y HN -0.049 nan 8.280 nan 0.000 0.507 133 A N 0.530 123.428 122.820 0.130 0.000 1.883 133 A HA -0.197 4.137 4.320 0.023 0.000 0.217 133 A C 2.103 179.715 177.584 0.047 0.000 1.186 133 A CA 2.018 54.110 52.037 0.092 0.000 0.624 133 A CB -0.947 18.128 19.000 0.125 0.000 0.822 133 A HN 0.510 nan 8.150 nan 0.000 0.444 134 I N -0.462 120.111 120.570 0.006 0.000 2.202 134 I HA -0.181 4.003 4.170 0.023 0.000 0.242 134 I C 2.534 178.662 176.117 0.018 0.000 1.091 134 I CA 1.756 63.030 61.300 -0.043 0.000 1.368 134 I CB -1.329 36.666 38.000 -0.008 0.000 1.058 134 I HN 0.455 nan 8.210 nan 0.000 0.410 135 R N 1.217 121.761 120.500 0.072 0.000 2.083 135 R HA -0.173 4.180 4.340 0.023 0.000 0.237 135 R C 2.298 178.607 176.300 0.014 0.000 1.137 135 R CA 1.370 57.531 56.100 0.101 0.000 0.951 135 R CB 0.028 30.370 30.300 0.071 0.000 0.851 135 R HN 0.193 nan 8.270 nan 0.000 0.434 136 K N 0.078 120.395 120.400 -0.138 0.000 2.097 136 K HA -0.102 4.232 4.320 0.023 0.000 0.206 136 K C 2.013 178.702 176.600 0.149 0.000 1.049 136 K CA 1.328 57.541 56.287 -0.122 0.000 0.933 136 K CB -0.249 31.986 32.500 -0.440 0.000 0.717 136 K HN 0.283 nan 8.250 nan 0.000 0.442 137 A N 0.546 123.447 122.820 0.134 0.000 1.898 137 A HA -0.107 4.227 4.320 0.023 0.000 0.216 137 A C 2.083 179.555 177.584 -0.186 0.000 1.181 137 A CA 1.116 53.096 52.037 -0.095 0.000 0.620 137 A CB -0.686 18.133 19.000 -0.301 0.000 0.819 137 A HN 0.194 nan 8.150 nan 0.000 0.442 138 F N -0.258 119.577 119.950 -0.191 0.000 2.146 138 F HA -0.182 4.356 4.527 0.019 0.000 0.298 138 F C 2.679 178.482 175.800 0.005 0.000 1.096 138 F CA 1.749 59.549 58.000 -0.334 0.000 1.275 138 F CB -0.218 38.394 39.000 -0.646 0.000 1.008 138 F HN 0.300 nan 8.300 nan 0.000 0.480 139 Q N 0.378 120.310 119.800 0.219 0.000 2.112 139 Q HA -0.205 4.149 4.340 0.023 0.000 0.206 139 Q C 2.270 178.356 176.000 0.143 0.000 0.987 139 Q CA 1.924 57.844 55.803 0.194 0.000 0.858 139 Q CB -0.232 28.570 28.738 0.106 0.000 0.905 139 Q HN 0.286 nan 8.270 nan 0.000 0.420 140 V N -0.339 119.605 119.914 0.050 0.000 2.282 140 V HA -0.295 3.839 4.120 0.023 0.000 0.249 140 V C 1.681 177.699 176.094 -0.126 0.000 1.057 140 V CA 2.261 64.503 62.300 -0.097 0.000 1.032 140 V CB -0.696 30.976 31.823 -0.252 0.000 0.645 140 V HN 0.522 nan 8.190 nan 0.000 0.447 141 W N -0.661 120.714 121.300 0.126 0.000 2.453 141 W HA -0.075 4.586 4.660 0.002 0.000 0.289 141 W C 2.973 179.626 176.519 0.223 0.000 1.215 141 W CA 0.986 58.428 57.345 0.163 0.000 1.297 141 W CB -0.586 28.968 29.460 0.156 0.000 1.113 141 W HN 0.100 nan 8.180 nan 0.000 0.551 142 S N 0.661 116.690 115.700 0.548 0.000 2.400 142 S HA -0.226 4.258 4.470 0.023 0.000 0.232 142 S C 1.390 176.089 174.600 0.166 0.000 1.025 142 S CA 1.820 60.211 58.200 0.318 0.000 0.993 142 S CB -0.624 62.784 63.200 0.348 0.000 0.808 142 S HN 0.357 nan 8.310 nan 0.000 0.478 143 N N 0.056 118.847 118.700 0.151 0.000 2.512 143 N HA -0.031 4.722 4.740 0.023 0.000 0.183 143 N C 0.954 176.506 175.510 0.070 0.000 1.073 143 N CA 1.075 54.175 53.050 0.084 0.000 0.911 143 N CB 0.255 38.776 38.487 0.055 0.000 0.964 143 N HN 0.489 nan 8.380 nan 0.000 0.447 144 V N -3.089 116.888 119.914 0.106 0.000 3.252 144 V HA 0.305 4.439 4.120 0.023 0.000 0.320 144 V C 0.189 176.355 176.094 0.120 0.000 1.459 144 V CA -0.342 62.019 62.300 0.102 0.000 1.095 144 V CB -0.011 31.873 31.823 0.102 0.000 0.997 144 V HN 0.066 nan 8.190 nan 0.000 0.469 145 T N -3.244 111.368 114.554 0.097 0.000 2.812 145 T HA 0.630 4.994 4.350 0.023 0.000 0.294 145 T C -2.677 171.995 174.700 -0.046 0.000 1.159 145 T CA -0.898 61.227 62.100 0.041 0.000 1.008 145 T CB 1.572 70.462 68.868 0.036 0.000 1.289 145 T HN 0.011 nan 8.240 nan 0.000 0.514 146 P HA 0.303 nan 4.420 nan 0.000 0.255 146 P C -0.060 177.070 177.300 -0.282 0.000 1.301 146 P CA -0.205 62.780 63.100 -0.191 0.000 0.817 146 P CB -0.177 31.383 31.700 -0.233 0.000 1.259 147 L N 0.201 121.214 121.223 -0.351 0.000 2.397 147 L HA 0.295 4.649 4.340 0.023 0.000 0.271 147 L C 0.731 177.261 176.870 -0.566 0.000 1.148 147 L CA -0.423 54.099 54.840 -0.530 0.000 0.825 147 L CB 0.334 41.950 42.059 -0.739 0.000 1.117 147 L HN -0.185 nan 8.230 nan 0.000 0.456 148 K N 2.735 122.767 120.400 -0.613 0.000 2.376 148 K HA 0.531 4.865 4.320 0.023 0.000 0.257 148 K C -1.486 174.643 176.600 -0.785 0.000 0.939 148 K CA -0.230 55.763 56.287 -0.490 0.000 0.809 148 K CB 0.919 33.331 32.500 -0.147 0.000 1.121 148 K HN 0.153 nan 8.250 nan 0.000 0.425 149 F N 1.824 121.633 119.950 -0.235 0.000 2.458 149 F HA 0.463 5.012 4.527 0.037 0.000 0.336 149 F C 0.236 175.836 175.800 -0.333 0.000 1.114 149 F CA -0.701 57.096 58.000 -0.337 0.000 0.987 149 F CB 2.250 41.077 39.000 -0.289 0.000 1.130 149 F HN 0.431 nan 8.300 nan 0.000 0.458 150 S N 3.653 119.178 115.700 -0.291 0.000 2.552 150 S HA 0.354 4.838 4.470 0.023 0.000 0.314 150 S C -0.691 173.652 174.600 -0.428 0.000 1.099 150 S CA -0.827 57.197 58.200 -0.294 0.000 1.070 150 S CB 0.625 63.634 63.200 -0.319 0.000 0.998 150 S HN 0.662 nan 8.310 nan 0.000 0.474 151 K N 5.081 125.153 120.400 -0.547 0.000 2.322 151 K HA 0.399 4.732 4.320 0.023 0.000 0.283 151 K C -0.153 176.177 176.600 -0.450 0.000 1.042 151 K CA -0.421 55.319 56.287 -0.911 0.000 0.958 151 K CB 0.221 32.264 32.500 -0.763 0.000 0.984 151 K HN 0.743 nan 8.250 nan 0.000 0.473 152 I N 1.245 121.575 120.570 -0.401 0.000 2.493 152 I HA 0.329 4.512 4.170 0.023 0.000 0.298 152 I C -0.246 175.787 176.117 -0.140 0.000 0.998 152 I CA -0.644 60.540 61.300 -0.193 0.000 1.137 152 I CB 2.105 40.031 38.000 -0.124 0.000 1.310 152 I HN 0.597 nan 8.210 nan 0.000 0.445 153 N N 1.854 120.511 118.700 -0.072 0.000 2.405 153 N HA 0.122 4.876 4.740 0.023 0.000 0.175 153 N C -0.649 174.862 175.510 0.002 0.000 1.051 153 N CA 0.452 53.489 53.050 -0.022 0.000 0.899 153 N CB 0.537 39.020 38.487 -0.006 0.000 1.000 153 N HN 0.754 nan 8.380 nan 0.000 0.451 154 T N -0.359 114.190 114.554 -0.008 0.000 2.993 154 T HA 0.665 5.028 4.350 0.023 0.000 0.312 154 T C -0.013 174.686 174.700 -0.001 0.000 1.115 154 T CA -0.377 61.726 62.100 0.004 0.000 1.027 154 T CB 2.017 70.889 68.868 0.007 0.000 1.116 154 T HN 0.324 nan 8.240 nan 0.000 0.464 155 G N 2.153 110.957 108.800 0.007 0.000 2.396 155 G HA2 -0.015 3.959 3.960 0.023 0.000 0.254 155 G HA3 -0.015 3.959 3.960 0.023 0.000 0.254 155 G C -0.883 174.023 174.900 0.010 0.000 1.248 155 G CA -1.029 44.076 45.100 0.008 0.000 1.033 155 G HN 0.804 nan 8.290 nan 0.000 0.502 156 M N 1.237 120.843 119.600 0.011 0.000 2.162 156 M HA 0.550 5.043 4.480 0.023 0.000 0.356 156 M C 0.538 176.842 176.300 0.006 0.000 1.303 156 M CA 0.352 55.663 55.300 0.017 0.000 1.116 156 M CB 0.985 33.597 32.600 0.021 0.000 1.632 156 M HN 1.243 nan 8.290 nan 0.000 0.469 157 A N 2.657 125.484 122.820 0.013 0.000 2.423 157 A HA 0.488 4.821 4.320 0.023 0.000 0.304 157 A C 0.011 177.602 177.584 0.011 0.000 1.104 157 A CA -0.839 51.194 52.037 -0.008 0.000 0.757 157 A CB 1.118 20.111 19.000 -0.010 0.000 1.313 157 A HN 0.818 nan 8.150 nan 0.000 0.423 158 D N 0.327 120.693 120.400 -0.057 0.000 2.084 158 D HA -0.015 4.639 4.640 0.023 0.000 0.196 158 D C 0.274 176.622 176.300 0.080 0.000 0.985 158 D CA 1.730 55.675 54.000 -0.091 0.000 0.826 158 D CB 0.044 40.502 40.800 -0.570 0.000 0.978 158 D HN 0.519 nan 8.370 nan 0.000 0.456 159 I N 1.718 122.335 120.570 0.078 0.000 2.328 159 I HA 0.131 4.315 4.170 0.023 0.000 0.287 159 I C -0.550 175.696 176.117 0.216 0.000 1.012 159 I CA -0.723 60.706 61.300 0.215 0.000 1.195 159 I CB 1.659 39.825 38.000 0.276 0.000 1.350 159 I HN -0.144 nan 8.210 nan 0.000 0.464 160 L N 8.426 129.772 121.223 0.205 0.000 2.276 160 L HA 0.433 4.786 4.340 0.023 0.000 0.286 160 L C -0.366 176.635 176.870 0.218 0.000 1.061 160 L CA -0.179 54.775 54.840 0.191 0.000 0.807 160 L CB 1.436 43.596 42.059 0.169 0.000 1.177 160 L HN 0.254 nan 8.230 nan 0.000 0.429 161 V N 6.145 126.169 119.914 0.182 0.000 2.383 161 V HA 0.523 4.657 4.120 0.023 0.000 0.275 161 V C -0.296 175.829 176.094 0.051 0.000 1.036 161 V CA -0.482 61.898 62.300 0.134 0.000 0.889 161 V CB 1.532 33.393 31.823 0.063 0.000 0.985 161 V HN 0.532 nan 8.190 nan 0.000 0.459 162 V N 5.525 125.470 119.914 0.052 0.000 2.709 162 V HA 0.539 4.673 4.120 0.023 0.000 0.308 162 V C -0.933 175.057 176.094 -0.172 0.000 1.062 162 V CA -0.644 61.651 62.300 -0.008 0.000 0.901 162 V CB 2.051 33.861 31.823 -0.022 0.000 1.003 162 V HN 0.661 nan 8.190 nan 0.000 0.425 163 F N 3.050 123.006 119.950 0.009 0.000 2.411 163 F HA 0.856 5.397 4.527 0.022 0.000 0.352 163 F C 0.480 176.287 175.800 0.011 0.000 1.123 163 F CA -0.188 57.816 58.000 0.008 0.000 1.044 163 F CB 1.858 40.823 39.000 -0.057 0.000 1.135 163 F HN 0.656 nan 8.300 nan 0.000 0.461 164 A N 3.946 126.862 122.820 0.159 0.000 2.602 164 A HA 0.909 5.242 4.320 0.023 0.000 0.290 164 A C -1.170 176.523 177.584 0.181 0.000 1.114 164 A CA -1.052 51.045 52.037 0.100 0.000 0.683 164 A CB 2.056 21.008 19.000 -0.080 0.000 1.281 164 A HN 0.823 nan 8.150 nan 0.000 0.416 165 R N -0.007 120.620 120.500 0.212 0.000 2.888 165 R HA 0.766 5.120 4.340 0.023 0.000 0.266 165 R C 0.643 177.147 176.300 0.339 0.000 1.020 165 R CA 0.108 56.373 56.100 0.275 0.000 0.963 165 R CB 1.010 31.419 30.300 0.182 0.000 1.197 165 R HN 2.445 nan 8.270 nan 0.000 0.481 166 G N 0.986 110.000 108.800 0.357 0.000 2.627 166 G HA2 -0.321 3.653 3.960 0.023 0.000 0.312 166 G HA3 -0.321 3.653 3.960 0.023 0.000 0.312 166 G C -0.043 175.057 174.900 0.334 0.000 1.299 166 G CA 0.304 45.585 45.100 0.302 0.000 0.989 166 G HN 1.116 nan 8.290 nan 0.000 0.547 167 A N 1.284 124.216 122.820 0.186 0.000 2.404 167 A HA 0.586 4.920 4.320 0.023 0.000 0.273 167 A C 0.723 178.375 177.584 0.112 0.000 1.144 167 A CA 0.917 53.001 52.037 0.078 0.000 0.806 167 A CB -0.174 18.843 19.000 0.029 0.000 1.080 167 A HN 1.726 nan 8.150 nan 0.000 0.509 168 H N 1.846 120.933 119.070 0.029 0.000 2.885 168 H HA 0.391 4.961 4.556 0.023 0.000 0.237 168 H C 0.689 176.026 175.328 0.015 0.000 1.229 168 H CA 0.263 56.324 56.048 0.021 0.000 0.947 168 H CB -0.260 29.509 29.762 0.011 0.000 2.223 168 H HN 1.410 nan 8.280 nan 0.000 0.628 169 G N 1.553 110.280 108.800 -0.121 0.000 2.195 169 G HA2 -0.275 3.699 3.960 0.023 0.000 0.224 169 G HA3 -0.275 3.699 3.960 0.023 0.000 0.224 169 G C -0.196 174.668 174.900 -0.061 0.000 0.990 169 G CA 0.263 45.332 45.100 -0.052 0.000 0.639 169 G HN 0.727 nan 8.290 nan 0.000 0.514 170 D N -0.524 119.806 120.400 -0.117 0.000 2.621 170 D HA 0.560 5.214 4.640 0.023 0.000 0.255 170 D C -0.128 176.153 176.300 -0.032 0.000 1.122 170 D CA -0.745 53.261 54.000 0.010 0.000 1.096 170 D CB 0.402 41.340 40.800 0.230 0.000 1.282 170 D HN -0.104 nan 8.370 nan 0.000 0.619 171 D N -0.994 119.435 120.400 0.050 0.000 2.561 171 D HA 0.067 4.721 4.640 0.023 0.000 0.232 171 D C -0.313 175.699 176.300 -0.480 0.000 1.198 171 D CA 0.066 53.944 54.000 -0.204 0.000 0.826 171 D CB -0.026 40.656 40.800 -0.197 0.000 0.992 171 D HN 0.350 nan 8.370 nan 0.000 0.490 172 H N 0.297 119.287 119.070 -0.132 0.000 2.429 172 H HA 0.348 4.918 4.556 0.024 0.000 0.231 172 H C -0.010 175.263 175.328 -0.092 0.000 1.416 172 H CA -0.491 55.490 56.048 -0.110 0.000 1.443 172 H CB 0.694 30.309 29.762 -0.245 0.000 1.591 172 H HN 0.020 nan 8.280 nan 0.000 0.507 173 A N 1.978 124.776 122.820 -0.038 0.000 2.498 173 A HA 0.257 4.590 4.320 0.023 0.000 0.239 173 A C 0.121 177.796 177.584 0.151 0.000 1.068 173 A CA 0.077 52.118 52.037 0.006 0.000 0.766 173 A CB -0.009 19.011 19.000 0.034 0.000 1.003 173 A HN 0.462 nan 8.150 nan 0.000 0.497 174 F N 0.364 120.499 119.950 0.310 0.000 2.390 174 F HA 0.253 4.793 4.527 0.021 0.000 0.307 174 F C 1.250 177.126 175.800 0.127 0.000 1.227 174 F CA 0.156 58.268 58.000 0.187 0.000 1.179 174 F CB 0.881 39.961 39.000 0.132 0.000 1.280 174 F HN 0.720 nan 8.300 nan 0.000 0.548 175 D N -0.548 120.042 120.400 0.316 0.000 2.620 175 D HA 0.335 4.988 4.640 0.023 0.000 0.260 175 D C 0.333 176.698 176.300 0.109 0.000 1.367 175 D CA 0.233 54.338 54.000 0.175 0.000 0.805 175 D CB 0.147 41.036 40.800 0.148 0.000 1.096 175 D HN 0.790 nan 8.370 nan 0.000 0.488 176 G N 1.016 109.878 108.800 0.104 0.000 2.725 176 G HA2 -0.244 3.730 3.960 0.023 0.000 0.220 176 G HA3 -0.244 3.730 3.960 0.023 0.000 0.220 176 G C -0.547 174.354 174.900 0.002 0.000 1.357 176 G CA -0.511 44.619 45.100 0.051 0.000 0.866 176 G HN 0.462 nan 8.290 nan 0.000 0.548 177 K N 0.757 121.147 120.400 -0.017 0.000 2.448 177 K HA 0.479 4.813 4.320 0.023 0.000 0.278 177 K C 1.247 177.813 176.600 -0.056 0.000 1.009 177 K CA 1.321 57.575 56.287 -0.056 0.000 0.995 177 K CB -0.017 32.452 32.500 -0.052 0.000 0.917 177 K HN 2.512 nan 8.250 nan 0.000 0.481 178 G N 2.307 111.051 108.800 -0.094 0.000 2.642 178 G HA2 -0.030 3.944 3.960 0.023 0.000 0.231 178 G HA3 -0.030 3.944 3.960 0.023 0.000 0.231 178 G C 0.508 175.378 174.900 -0.050 0.000 1.338 178 G CA -0.344 44.711 45.100 -0.075 0.000 0.883 178 G HN 1.350 nan 8.290 nan 0.000 0.570 179 G N -0.717 108.071 108.800 -0.021 0.000 2.622 179 G HA2 -0.085 3.889 3.960 0.023 0.000 0.307 179 G HA3 -0.085 3.889 3.960 0.023 0.000 0.307 179 G C 0.560 175.462 174.900 0.004 0.000 1.226 179 G CA 0.690 45.794 45.100 0.007 0.000 0.997 179 G HN 1.790 nan 8.290 nan 0.000 0.551 180 I N 2.438 123.034 120.570 0.044 0.000 2.533 180 I HA 0.164 4.348 4.170 0.023 0.000 0.284 180 I C 1.769 177.862 176.117 -0.040 0.000 1.109 180 I CA 0.394 61.733 61.300 0.066 0.000 1.412 180 I CB 0.656 38.779 38.000 0.205 0.000 1.396 180 I HN 0.458 nan 8.210 nan 0.000 0.543 181 L N 5.388 126.573 121.223 -0.063 0.000 2.408 181 L HA 0.345 4.699 4.340 0.023 0.000 0.215 181 L C 0.761 177.568 176.870 -0.104 0.000 1.081 181 L CA 0.304 55.079 54.840 -0.109 0.000 0.840 181 L CB -0.056 41.967 42.059 -0.060 0.000 1.002 181 L HN 0.770 nan 8.230 nan 0.000 0.468 182 A N -0.749 122.020 122.820 -0.085 0.000 2.583 182 A HA 0.589 4.923 4.320 0.023 0.000 0.292 182 A C -1.472 176.126 177.584 0.023 0.000 1.045 182 A CA -0.593 51.344 52.037 -0.166 0.000 0.672 182 A CB 0.885 19.669 19.000 -0.359 0.000 1.283 182 A HN 0.339 nan 8.150 nan 0.000 0.419 183 H N -0.919 118.160 119.070 0.014 0.000 3.017 183 H HA 0.885 5.454 4.556 0.022 0.000 0.346 183 H C -0.759 174.361 175.328 -0.348 0.000 1.286 183 H CA -0.714 55.237 56.048 -0.160 0.000 1.120 183 H CB 1.735 31.380 29.762 -0.196 0.000 1.860 183 H HN 1.721 nan 8.280 nan 0.000 0.542 184 A N 1.529 124.175 122.820 -0.289 0.000 2.572 184 A HA 0.587 4.921 4.320 0.023 0.000 0.295 184 A C -1.952 175.282 177.584 -0.582 0.000 1.072 184 A CA -0.759 51.072 52.037 -0.343 0.000 0.691 184 A CB 1.548 20.484 19.000 -0.107 0.000 1.291 184 A HN 0.434 nan 8.150 nan 0.000 0.404 185 F N 1.014 120.809 119.950 -0.258 0.000 2.399 185 F HA 0.564 5.104 4.527 0.021 0.000 0.334 185 F C 1.343 177.037 175.800 -0.178 0.000 1.097 185 F CA 0.273 58.121 58.000 -0.253 0.000 1.076 185 F CB 1.786 40.648 39.000 -0.229 0.000 1.162 185 F HN 0.774 nan 8.300 nan 0.000 0.495 186 G N 1.941 110.708 108.800 -0.055 0.000 2.651 186 G HA2 0.367 4.341 3.960 0.023 0.000 0.260 186 G HA3 0.367 4.341 3.960 0.023 0.000 0.260 186 G C -2.763 172.003 174.900 -0.225 0.000 1.216 186 G CA -1.376 43.646 45.100 -0.129 0.000 0.913 186 G HN 0.323 nan 8.290 nan 0.000 0.535 187 P HA 0.361 nan 4.420 nan 0.000 0.265 187 P C 0.460 177.342 177.300 -0.696 0.000 1.187 187 P CA 0.897 63.338 63.100 -1.098 0.000 0.766 187 P CB 1.039 31.866 31.700 -1.454 0.000 0.820 188 G N 0.694 109.090 108.800 -0.672 0.000 2.321 188 G HA2 0.373 4.347 3.960 0.023 0.000 0.298 188 G HA3 0.373 4.347 3.960 0.023 0.000 0.298 188 G C -0.815 174.074 174.900 -0.020 0.000 1.385 188 G CA -0.399 44.557 45.100 -0.241 0.000 0.856 188 G HN 0.537 nan 8.290 nan 0.000 0.584 189 S N -0.463 115.251 115.700 0.023 0.000 2.614 189 S HA 0.707 5.191 4.470 0.023 0.000 0.265 189 S C 1.546 176.167 174.600 0.035 0.000 1.303 189 S CA 1.019 59.264 58.200 0.076 0.000 1.000 189 S CB 1.047 64.276 63.200 0.049 0.000 0.935 189 S HN 2.837 nan 8.310 nan 0.000 0.551 190 G N 1.538 110.367 108.800 0.049 0.000 2.596 190 G HA2 -0.344 3.630 3.960 0.023 0.000 0.304 190 G HA3 -0.344 3.630 3.960 0.023 0.000 0.304 190 G C 0.685 175.575 174.900 -0.017 0.000 1.189 190 G CA 0.428 45.532 45.100 0.007 0.000 0.986 190 G HN 1.237 nan 8.290 nan 0.000 0.548 191 I N 3.273 123.766 120.570 -0.130 0.000 2.756 191 I HA 0.199 4.383 4.170 0.023 0.000 0.262 191 I C 2.008 177.970 176.117 -0.258 0.000 1.225 191 I CA 1.090 62.228 61.300 -0.271 0.000 1.472 191 I CB -0.789 36.856 38.000 -0.592 0.000 1.094 191 I HN 0.757 nan 8.210 nan 0.000 0.454 192 G N 0.141 108.860 108.800 -0.134 0.000 2.287 192 G HA2 0.247 4.221 3.960 0.023 0.000 0.235 192 G HA3 0.247 4.221 3.960 0.023 0.000 0.235 192 G C 1.068 176.062 174.900 0.157 0.000 1.258 192 G CA 0.208 45.294 45.100 -0.024 0.000 0.884 192 G HN 0.676 nan 8.290 nan 0.000 0.518 193 G N 2.018 110.935 108.800 0.195 0.000 2.304 193 G HA2 -0.282 3.692 3.960 0.023 0.000 0.252 193 G HA3 -0.282 3.692 3.960 0.023 0.000 0.252 193 G C 0.309 175.391 174.900 0.305 0.000 1.014 193 G CA 0.558 45.907 45.100 0.416 0.000 0.619 193 G HN 0.841 nan 8.290 nan 0.000 0.525 194 D N 1.231 121.770 120.400 0.232 0.000 2.382 194 D HA 0.585 5.239 4.640 0.023 0.000 0.245 194 D C 0.490 176.850 176.300 0.100 0.000 1.120 194 D CA 1.000 55.113 54.000 0.188 0.000 0.890 194 D CB 1.350 42.251 40.800 0.169 0.000 1.201 194 D HN 0.838 nan 8.370 nan 0.000 0.433 195 A N 2.684 125.565 122.820 0.102 0.000 2.304 195 A HA 0.447 4.781 4.320 0.023 0.000 0.314 195 A C -0.883 176.736 177.584 0.059 0.000 1.187 195 A CA -0.623 51.399 52.037 -0.025 0.000 0.810 195 A CB 0.437 19.439 19.000 0.004 0.000 1.183 195 A HN 0.664 nan 8.150 nan 0.000 0.487 196 H N 1.119 120.084 119.070 -0.175 0.000 2.489 196 H HA 0.535 5.105 4.556 0.023 0.000 0.343 196 H C -1.519 173.542 175.328 -0.445 0.000 1.086 196 H CA -0.459 55.515 56.048 -0.123 0.000 1.198 196 H CB 1.746 31.580 29.762 0.120 0.000 1.490 196 H HN 0.601 nan 8.280 nan 0.000 0.504 197 F N 1.108 120.939 119.950 -0.197 0.000 2.482 197 F HA 0.095 4.634 4.527 0.020 0.000 0.331 197 F C 0.350 175.996 175.800 -0.258 0.000 1.115 197 F CA -0.974 56.791 58.000 -0.391 0.000 0.955 197 F CB 1.360 39.709 39.000 -1.086 0.000 1.136 197 F HN 0.510 nan 8.300 nan 0.000 0.452 198 D N 2.542 122.723 120.400 -0.365 0.000 2.346 198 D HA -0.008 4.645 4.640 0.023 0.000 0.260 198 D C 1.016 177.441 176.300 0.209 0.000 1.252 198 D CA 0.311 53.945 54.000 -0.611 0.000 0.895 198 D CB 1.010 41.206 40.800 -1.006 0.000 1.097 198 D HN 0.576 nan 8.370 nan 0.000 0.489 199 E N 2.465 122.811 120.200 0.244 0.000 2.338 199 E HA -0.130 4.234 4.350 0.023 0.000 0.197 199 E C 0.668 177.375 176.600 0.178 0.000 1.007 199 E CA 0.850 57.456 56.400 0.345 0.000 0.849 199 E CB 0.155 30.006 29.700 0.251 0.000 0.774 199 E HN 0.419 nan 8.360 nan 0.000 0.506 200 D N 0.641 121.083 120.400 0.071 0.000 2.348 200 D HA -0.066 4.588 4.640 0.023 0.000 0.216 200 D C 0.018 176.269 176.300 -0.081 0.000 0.970 200 D CA 0.490 54.496 54.000 0.010 0.000 0.889 200 D CB 0.029 40.835 40.800 0.011 0.000 0.912 200 D HN 0.235 nan 8.370 nan 0.000 0.524 201 E N -0.007 120.071 120.200 -0.204 0.000 2.371 201 E HA 0.124 4.488 4.350 0.023 0.000 0.257 201 E C -0.323 175.994 176.600 -0.473 0.000 1.134 201 E CA -0.575 55.532 56.400 -0.488 0.000 0.919 201 E CB 0.645 29.724 29.700 -1.036 0.000 1.025 201 E HN -0.039 nan 8.360 nan 0.000 0.438 202 F N 1.649 121.241 119.950 -0.597 0.000 2.313 202 F HA 0.268 4.811 4.527 0.025 0.000 0.369 202 F C -0.904 174.619 175.800 -0.461 0.000 1.109 202 F CA -1.146 56.618 58.000 -0.393 0.000 1.132 202 F CB 0.281 39.153 39.000 -0.213 0.000 1.291 202 F HN 0.311 nan 8.300 nan 0.000 0.496 203 W N 4.982 125.973 121.300 -0.516 0.000 2.272 203 W HA 0.463 5.139 4.660 0.027 0.000 0.318 203 W C 0.279 176.428 176.519 -0.616 0.000 1.255 203 W CA -0.248 56.842 57.345 -0.425 0.000 1.200 203 W CB 1.256 30.554 29.460 -0.269 0.000 1.170 203 W HN 0.583 nan 8.180 nan 0.000 0.549 204 T N -2.364 112.074 114.554 -0.194 0.000 2.883 204 T HA 0.316 4.680 4.350 0.023 0.000 0.296 204 T C 0.882 175.465 174.700 -0.195 0.000 1.117 204 T CA -0.222 61.650 62.100 -0.380 0.000 1.006 204 T CB 1.409 69.865 68.868 -0.687 0.000 1.191 204 T HN 0.475 nan 8.240 nan 0.000 0.508 205 T N -1.670 112.750 114.554 -0.224 0.000 2.951 205 T HA 0.021 4.385 4.350 0.023 0.000 0.268 205 T C 1.007 175.731 174.700 0.041 0.000 1.073 205 T CA 1.043 63.127 62.100 -0.027 0.000 1.134 205 T CB -0.814 68.095 68.868 0.069 0.000 0.884 205 T HN 0.945 nan 8.240 nan 0.000 0.479 206 H N -0.107 119.023 119.070 0.100 0.000 2.995 206 H HA 0.591 5.161 4.556 0.023 0.000 0.305 206 H C 1.524 176.745 175.328 -0.178 0.000 1.510 206 H CA -0.088 55.964 56.048 0.007 0.000 1.376 206 H CB 1.038 30.779 29.762 -0.035 0.000 1.918 206 H HN 0.156 nan 8.280 nan 0.000 0.709 207 S N -0.416 115.009 115.700 -0.458 0.000 2.447 207 S HA 0.041 4.525 4.470 0.023 0.000 0.233 207 S C 1.183 175.695 174.600 -0.147 0.000 1.006 207 S CA 0.288 57.961 58.200 -0.878 0.000 0.957 207 S CB -0.852 61.643 63.200 -1.175 0.000 0.773 207 S HN 0.816 nan 8.310 nan 0.000 0.507 208 G N 0.117 109.028 108.800 0.186 0.000 2.572 208 G HA2 0.497 4.470 3.960 0.023 0.000 0.261 208 G HA3 0.497 4.470 3.960 0.023 0.000 0.261 208 G C 0.825 175.806 174.900 0.135 0.000 1.197 208 G CA -0.195 45.029 45.100 0.207 0.000 0.870 208 G HN 1.090 nan 8.290 nan 0.000 0.548 209 G N -0.181 108.697 108.800 0.131 0.000 2.614 209 G HA2 -0.155 3.818 3.960 0.023 0.000 0.303 209 G HA3 -0.155 3.818 3.960 0.023 0.000 0.303 209 G C 0.224 175.071 174.900 -0.089 0.000 1.270 209 G CA 0.677 45.814 45.100 0.062 0.000 0.988 209 G HN 1.390 nan 8.290 nan 0.000 0.551 210 T N 1.671 116.050 114.554 -0.292 0.000 2.786 210 T HA 0.448 4.812 4.350 0.023 0.000 0.283 210 T C 0.258 174.894 174.700 -0.106 0.000 0.992 210 T CA -0.428 61.381 62.100 -0.486 0.000 0.954 210 T CB 1.236 69.536 68.868 -0.946 0.000 0.934 210 T HN 0.703 nan 8.240 nan 0.000 0.440 211 N N 3.303 122.108 118.700 0.176 0.000 2.452 211 N HA 0.008 4.762 4.740 0.023 0.000 0.266 211 N C 0.974 176.697 175.510 0.354 0.000 1.209 211 N CA -0.315 52.924 53.050 0.315 0.000 0.929 211 N CB 0.789 39.580 38.487 0.507 0.000 1.063 211 N HN 0.453 nan 8.380 nan 0.000 0.472 212 L N 6.752 128.163 121.223 0.314 0.000 2.017 212 L HA -0.075 4.278 4.340 0.023 0.000 0.208 212 L C 1.940 178.859 176.870 0.082 0.000 1.073 212 L CA 1.670 56.617 54.840 0.177 0.000 0.745 212 L CB -0.953 41.111 42.059 0.008 0.000 0.894 212 L HN 0.695 nan 8.230 nan 0.000 0.432 213 F N -0.334 119.609 119.950 -0.012 0.000 2.069 213 F HA -0.271 4.265 4.527 0.014 0.000 0.298 213 F C 2.020 177.747 175.800 -0.122 0.000 1.113 213 F CA 2.058 60.002 58.000 -0.094 0.000 1.214 213 F CB -0.253 38.693 39.000 -0.090 0.000 0.978 213 F HN 0.066 nan 8.300 nan 0.000 0.474 214 L N -0.261 120.784 121.223 -0.297 0.000 2.093 214 L HA -0.196 4.157 4.340 0.023 0.000 0.208 214 L C 2.379 179.147 176.870 -0.170 0.000 1.085 214 L CA 1.698 56.248 54.840 -0.483 0.000 0.755 214 L CB -1.122 40.852 42.059 -0.143 0.000 0.904 214 L HN 0.194 nan 8.230 nan 0.000 0.435 215 T N -0.118 114.496 114.554 0.101 0.000 2.777 215 T HA -0.124 4.240 4.350 0.023 0.000 0.266 215 T C 2.040 176.859 174.700 0.198 0.000 1.040 215 T CA 1.239 63.478 62.100 0.231 0.000 1.141 215 T CB -0.205 68.920 68.868 0.428 0.000 0.868 215 T HN 0.427 nan 8.240 nan 0.000 0.444 216 A N 1.076 123.955 122.820 0.098 0.000 1.933 216 A HA -0.047 4.287 4.320 0.023 0.000 0.218 216 A C 2.570 180.089 177.584 -0.107 0.000 1.175 216 A CA 1.266 53.328 52.037 0.042 0.000 0.628 216 A CB -1.028 17.872 19.000 -0.166 0.000 0.814 216 A HN 0.351 nan 8.150 nan 0.000 0.444 217 V N -0.460 119.291 119.914 -0.271 0.000 2.287 217 V HA -0.337 3.797 4.120 0.023 0.000 0.248 217 V C 2.416 178.614 176.094 0.173 0.000 1.053 217 V CA 2.568 64.761 62.300 -0.179 0.000 1.027 217 V CB -1.102 30.380 31.823 -0.569 0.000 0.646 217 V HN 0.866 nan 8.190 nan 0.000 0.447 218 H N 0.327 119.396 119.070 -0.002 0.000 2.265 218 H HA -0.197 4.373 4.556 0.023 0.000 0.295 218 H C 2.404 177.683 175.328 -0.082 0.000 1.084 218 H CA 2.242 58.303 56.048 0.023 0.000 1.261 218 H CB 0.088 29.876 29.762 0.043 0.000 1.360 218 H HN 0.372 nan 8.280 nan 0.000 0.487 219 E N 0.563 120.841 120.200 0.129 0.000 2.049 219 E HA -0.189 4.175 4.350 0.023 0.000 0.198 219 E C 2.568 179.120 176.600 -0.080 0.000 1.007 219 E CA 1.500 57.924 56.400 0.040 0.000 0.809 219 E CB -0.449 29.195 29.700 -0.094 0.000 0.749 219 E HN 0.638 nan 8.360 nan 0.000 0.450 220 I N 1.033 121.513 120.570 -0.150 0.000 2.208 220 I HA -0.233 3.951 4.170 0.023 0.000 0.245 220 I C 2.564 178.417 176.117 -0.441 0.000 1.097 220 I CA 1.421 62.536 61.300 -0.309 0.000 1.363 220 I CB -0.844 36.818 38.000 -0.563 0.000 1.051 220 I HN 0.127 nan 8.210 nan 0.000 0.413 221 G N 0.505 109.014 108.800 -0.485 0.000 2.553 221 G HA2 -0.292 3.682 3.960 0.023 0.000 0.218 221 G HA3 -0.292 3.682 3.960 0.023 0.000 0.218 221 G C 1.508 176.113 174.900 -0.491 0.000 1.195 221 G CA 1.066 45.669 45.100 -0.829 0.000 0.779 221 G HN 0.363 nan 8.290 nan 0.000 0.577 222 H N 0.795 119.683 119.070 -0.304 0.000 2.319 222 H HA -0.045 4.525 4.556 0.024 0.000 0.299 222 H C 3.059 178.285 175.328 -0.170 0.000 1.092 222 H CA 1.496 57.396 56.048 -0.246 0.000 1.302 222 H CB -0.698 28.926 29.762 -0.231 0.000 1.373 222 H HN 0.294 nan 8.280 nan 0.000 0.497 223 S N 0.488 116.197 115.700 0.015 0.000 2.440 223 S HA -0.078 4.406 4.470 0.023 0.000 0.238 223 S C 2.229 176.965 174.600 0.227 0.000 1.010 223 S CA 0.683 58.953 58.200 0.117 0.000 0.972 223 S CB -0.150 63.141 63.200 0.152 0.000 0.774 223 S HN 0.292 nan 8.310 nan 0.000 0.501 224 L N -0.218 121.057 121.223 0.088 0.000 2.529 224 L HA 0.267 4.621 4.340 0.023 0.000 0.223 224 L C 1.716 178.663 176.870 0.128 0.000 1.113 224 L CA 0.502 55.467 54.840 0.208 0.000 0.861 224 L CB -0.032 42.034 42.059 0.012 0.000 1.012 224 L HN 0.500 nan 8.230 nan 0.000 0.461 225 G N -0.219 108.560 108.800 -0.034 0.000 2.205 225 G HA2 -0.165 3.808 3.960 0.023 0.000 0.180 225 G HA3 -0.165 3.808 3.960 0.023 0.000 0.180 225 G C 0.098 174.939 174.900 -0.099 0.000 1.004 225 G CA -0.648 44.401 45.100 -0.084 0.000 0.670 225 G HN 0.078 nan 8.290 nan 0.000 0.496 226 L N 1.237 122.382 121.223 -0.131 0.000 2.417 226 L HA 0.604 4.958 4.340 0.023 0.000 0.268 226 L C 1.446 178.275 176.870 -0.069 0.000 1.158 226 L CA 0.105 54.864 54.840 -0.136 0.000 0.819 226 L CB 0.976 42.893 42.059 -0.237 0.000 1.112 226 L HN 0.219 nan 8.230 nan 0.000 0.458 227 G N 0.308 109.069 108.800 -0.065 0.000 2.583 227 G HA2 0.326 4.300 3.960 0.023 0.000 0.280 227 G HA3 0.326 4.300 3.960 0.023 0.000 0.280 227 G C -0.672 174.213 174.900 -0.026 0.000 1.376 227 G CA -0.570 44.487 45.100 -0.071 0.000 1.043 227 G HN 0.642 nan 8.290 nan 0.000 0.538 228 H N -1.097 118.011 119.070 0.064 0.000 2.615 228 H HA 0.416 4.986 4.556 0.022 0.000 0.363 228 H C 0.213 175.563 175.328 0.038 0.000 1.148 228 H CA 0.032 56.107 56.048 0.045 0.000 1.401 228 H CB 1.359 31.146 29.762 0.041 0.000 1.461 228 H HN 0.383 nan 8.280 nan 0.000 0.588 229 S N 0.266 116.099 115.700 0.222 0.000 2.608 229 S HA 0.116 4.600 4.470 0.023 0.000 0.291 229 S C 0.946 175.700 174.600 0.257 0.000 1.146 229 S CA -0.476 57.847 58.200 0.206 0.000 1.043 229 S CB 0.904 64.242 63.200 0.230 0.000 1.037 229 S HN 0.739 nan 8.310 nan 0.000 0.520 230 S N 1.743 117.588 115.700 0.241 0.000 2.575 230 S HA 0.113 4.596 4.470 0.023 0.000 0.215 230 S C 0.117 174.912 174.600 0.325 0.000 0.966 230 S CA -0.209 58.173 58.200 0.305 0.000 0.911 230 S CB -0.274 63.028 63.200 0.169 0.000 0.780 230 S HN 0.742 nan 8.310 nan 0.000 0.514 231 D N 3.399 123.943 120.400 0.240 0.000 2.325 231 D HA 0.257 4.911 4.640 0.023 0.000 0.251 231 D C -1.487 174.744 176.300 -0.114 0.000 1.196 231 D CA -2.382 51.656 54.000 0.063 0.000 0.866 231 D CB 1.467 42.298 40.800 0.052 0.000 1.101 231 D HN 0.034 nan 8.370 nan 0.000 0.476 232 P HA -0.111 nan 4.420 nan 0.000 0.230 232 P C 0.704 177.724 177.300 -0.466 0.000 1.158 232 P CA 0.695 63.166 63.100 -1.049 0.000 0.769 232 P CB 0.304 31.505 31.700 -0.832 0.000 0.807 233 K N -0.433 119.829 120.400 -0.230 0.000 2.418 233 K HA 0.170 4.504 4.320 0.023 0.000 0.195 233 K C 1.130 177.699 176.600 -0.052 0.000 1.035 233 K CA 0.075 56.286 56.287 -0.126 0.000 1.003 233 K CB -0.041 32.396 32.500 -0.105 0.000 0.793 233 K HN 0.084 nan 8.250 nan 0.000 0.494 234 A N 1.302 124.127 122.820 0.009 0.000 2.401 234 A HA 0.111 4.444 4.320 0.023 0.000 0.259 234 A C 1.401 179.092 177.584 0.178 0.000 1.103 234 A CA -0.211 51.884 52.037 0.097 0.000 0.789 234 A CB 0.902 19.993 19.000 0.152 0.000 1.035 234 A HN -0.004 nan 8.150 nan 0.000 0.491 235 V N 3.020 123.047 119.914 0.190 0.000 2.594 235 V HA -0.159 3.975 4.120 0.023 0.000 0.253 235 V C 1.644 177.944 176.094 0.343 0.000 1.069 235 V CA 1.930 64.394 62.300 0.273 0.000 1.082 235 V CB -0.455 31.548 31.823 0.301 0.000 0.680 235 V HN 0.799 nan 8.190 nan 0.000 0.469 236 M N -0.969 118.788 119.600 0.262 0.000 2.618 236 M HA 0.146 4.639 4.480 0.023 0.000 0.240 236 M C 0.562 177.048 176.300 0.310 0.000 1.123 236 M CA -0.224 55.179 55.300 0.171 0.000 1.060 236 M CB -1.203 31.431 32.600 0.056 0.000 1.535 236 M HN 0.334 nan 8.290 nan 0.000 0.507 237 F N 4.825 124.872 119.950 0.161 0.000 2.543 237 F HA 0.142 4.682 4.527 0.021 0.000 0.375 237 F C -1.438 174.383 175.800 0.035 0.000 1.075 237 F CA -1.913 56.135 58.000 0.080 0.000 1.225 237 F CB 0.664 39.693 39.000 0.047 0.000 1.099 237 F HN 0.003 nan 8.300 nan 0.000 0.561 238 P HA 0.072 nan 4.420 nan 0.000 0.226 238 P C -0.996 176.117 177.300 -0.312 0.000 1.758 238 P CA 0.041 62.815 63.100 -0.544 0.000 0.896 238 P CB -0.519 30.607 31.700 -0.958 0.000 1.784 239 T N -2.805 111.704 114.554 -0.075 0.000 2.921 239 T HA 0.313 4.677 4.350 0.023 0.000 0.297 239 T C -1.045 173.711 174.700 0.094 0.000 1.013 239 T CA -0.927 61.204 62.100 0.051 0.000 0.990 239 T CB 1.221 70.186 68.868 0.161 0.000 1.023 239 T HN -0.013 nan 8.240 nan 0.000 0.447 240 Y N 2.896 123.190 120.300 -0.010 0.000 2.436 240 Y HA 0.537 5.100 4.550 0.021 0.000 0.336 240 Y C 0.168 176.102 175.900 0.056 0.000 1.049 240 Y CA -0.208 57.897 58.100 0.008 0.000 1.294 240 Y CB 0.597 39.052 38.460 -0.007 0.000 1.179 240 Y HN 0.866 nan 8.280 nan 0.000 0.520 241 K N 6.797 126.772 120.400 -0.708 0.000 2.507 241 K HA 0.195 4.529 4.320 0.023 0.000 0.251 241 K C -1.882 174.346 176.600 -0.620 0.000 0.943 241 K CA -0.901 55.074 56.287 -0.519 0.000 0.794 241 K CB 0.951 33.338 32.500 -0.189 0.000 1.188 241 K HN 0.717 nan 8.250 nan 0.000 0.428 242 Y N 4.524 124.518 120.300 -0.511 0.000 2.526 242 Y HA 0.266 4.831 4.550 0.024 0.000 0.330 242 Y C -0.528 175.324 175.900 -0.080 0.000 1.156 242 Y CA 0.231 58.201 58.100 -0.217 0.000 1.419 242 Y CB 0.643 39.102 38.460 -0.001 0.000 1.250 242 Y HN 0.280 nan 8.280 nan 0.000 0.540 243 V N 2.837 122.232 119.914 -0.864 0.000 2.962 243 V HA 0.390 4.524 4.120 0.023 0.000 0.313 243 V C -0.643 174.929 176.094 -0.869 0.000 1.099 243 V CA -1.317 60.633 62.300 -0.582 0.000 0.971 243 V CB 1.768 33.481 31.823 -0.183 0.000 1.028 243 V HN 0.755 nan 8.190 nan 0.000 0.430 244 D N 2.524 122.730 120.400 -0.322 0.000 2.520 244 D HA 0.014 4.668 4.640 0.023 0.000 0.243 244 D C 1.455 177.742 176.300 -0.021 0.000 1.160 244 D CA 0.493 54.451 54.000 -0.070 0.000 0.877 244 D CB 0.779 41.621 40.800 0.069 0.000 1.150 244 D HN 0.697 nan 8.370 nan 0.000 0.494 245 I N 1.374 121.975 120.570 0.050 0.000 2.439 245 I HA -0.150 4.034 4.170 0.023 0.000 0.251 245 I C 0.907 177.076 176.117 0.086 0.000 1.139 245 I CA 0.686 62.044 61.300 0.097 0.000 1.438 245 I CB -0.419 37.633 38.000 0.087 0.000 1.085 245 I HN 0.226 nan 8.210 nan 0.000 0.427 246 N N 0.945 119.689 118.700 0.074 0.000 2.459 246 N HA -0.099 4.655 4.740 0.023 0.000 0.181 246 N C 1.554 177.102 175.510 0.063 0.000 1.046 246 N CA 1.401 54.483 53.050 0.052 0.000 0.904 246 N CB -0.067 38.450 38.487 0.049 0.000 0.964 246 N HN 0.404 nan 8.380 nan 0.000 0.444 247 T N -0.133 114.467 114.554 0.078 0.000 3.044 247 T HA 0.140 4.504 4.350 0.023 0.000 0.260 247 T C -0.115 174.617 174.700 0.054 0.000 1.019 247 T CA -0.599 61.530 62.100 0.048 0.000 0.921 247 T CB -0.255 68.629 68.868 0.027 0.000 1.053 247 T HN 0.054 nan 8.240 nan 0.000 0.533 248 F N 4.964 124.910 119.950 -0.007 0.000 2.607 248 F HA 0.337 4.874 4.527 0.016 0.000 0.374 248 F C 0.513 176.305 175.800 -0.013 0.000 1.104 248 F CA -0.245 57.755 58.000 0.001 0.000 1.296 248 F CB 0.470 39.535 39.000 0.108 0.000 1.085 248 F HN 0.124 nan 8.300 nan 0.000 0.584 249 R N 6.139 125.963 120.500 -1.127 0.000 2.707 249 R HA 0.480 4.834 4.340 0.023 0.000 0.272 249 R C -1.723 173.883 176.300 -1.157 0.000 1.011 249 R CA -1.142 54.353 56.100 -1.009 0.000 0.893 249 R CB 0.891 30.931 30.300 -0.432 0.000 1.233 249 R HN 0.714 nan 8.270 nan 0.000 0.464 250 L N 2.210 122.972 121.223 -0.767 0.000 2.514 250 L HA 0.046 4.399 4.340 0.023 0.000 0.280 250 L C 1.110 177.807 176.870 -0.290 0.000 1.223 250 L CA 0.103 54.674 54.840 -0.449 0.000 0.864 250 L CB 0.585 42.440 42.059 -0.341 0.000 1.118 250 L HN 0.884 nan 8.230 nan 0.000 0.494 251 S N 2.095 117.690 115.700 -0.175 0.000 2.614 251 S HA 0.317 4.801 4.470 0.023 0.000 0.265 251 S C 1.143 175.711 174.600 -0.053 0.000 1.303 251 S CA -0.206 57.931 58.200 -0.105 0.000 1.000 251 S CB 1.567 64.731 63.200 -0.060 0.000 0.935 251 S HN 0.692 nan 8.310 nan 0.000 0.551 252 A N 0.781 123.578 122.820 -0.039 0.000 1.978 252 A HA -0.129 4.205 4.320 0.023 0.000 0.220 252 A C 1.786 179.381 177.584 0.019 0.000 1.170 252 A CA 2.185 54.216 52.037 -0.011 0.000 0.636 252 A CB -1.422 17.570 19.000 -0.013 0.000 0.810 252 A HN 1.010 nan 8.150 nan 0.000 0.448 253 D N -0.395 120.021 120.400 0.027 0.000 2.117 253 D HA -0.132 4.521 4.640 0.023 0.000 0.198 253 D C 1.344 177.698 176.300 0.090 0.000 0.982 253 D CA 1.366 55.399 54.000 0.055 0.000 0.828 253 D CB -0.109 40.728 40.800 0.062 0.000 0.967 253 D HN 0.372 nan 8.370 nan 0.000 0.464 254 D N -0.137 120.327 120.400 0.106 0.000 2.123 254 D HA -0.134 4.520 4.640 0.023 0.000 0.196 254 D C 2.214 178.656 176.300 0.237 0.000 0.992 254 D CA 0.768 54.889 54.000 0.201 0.000 0.833 254 D CB -0.131 40.773 40.800 0.174 0.000 0.954 254 D HN 0.394 nan 8.370 nan 0.000 0.455 255 I N 0.617 121.270 120.570 0.138 0.000 2.286 255 I HA -0.169 4.015 4.170 0.023 0.000 0.245 255 I C 2.657 178.848 176.117 0.123 0.000 1.104 255 I CA 0.526 61.909 61.300 0.138 0.000 1.397 255 I CB -0.154 37.884 38.000 0.063 0.000 1.072 255 I HN -0.099 nan 8.210 nan 0.000 0.417 256 R N 1.405 121.958 120.500 0.087 0.000 2.083 256 R HA -0.177 4.176 4.340 0.023 0.000 0.237 256 R C 2.261 178.608 176.300 0.077 0.000 1.137 256 R CA 1.988 58.130 56.100 0.069 0.000 0.951 256 R CB -0.759 29.571 30.300 0.050 0.000 0.851 256 R HN 0.412 nan 8.270 nan 0.000 0.434 257 G N 1.272 110.127 108.800 0.092 0.000 2.459 257 G HA2 -0.294 3.679 3.960 0.023 0.000 0.217 257 G HA3 -0.294 3.679 3.960 0.023 0.000 0.217 257 G C 1.368 176.314 174.900 0.077 0.000 1.183 257 G CA 0.893 46.036 45.100 0.073 0.000 0.776 257 G HN 0.373 nan 8.290 nan 0.000 0.552 258 I N 0.438 121.097 120.570 0.148 0.000 2.439 258 I HA -0.025 4.159 4.170 0.023 0.000 0.251 258 I C 2.759 178.995 176.117 0.198 0.000 1.139 258 I CA 1.046 62.453 61.300 0.179 0.000 1.438 258 I CB -0.160 38.009 38.000 0.282 0.000 1.085 258 I HN 0.226 nan 8.210 nan 0.000 0.427 259 Q N -0.466 119.428 119.800 0.157 0.000 2.297 259 Q HA -0.131 4.223 4.340 0.023 0.000 0.204 259 Q C 2.254 178.295 176.000 0.069 0.000 0.962 259 Q CA 1.450 57.326 55.803 0.122 0.000 0.879 259 Q CB -0.184 28.612 28.738 0.097 0.000 0.947 259 Q HN 0.672 nan 8.270 nan 0.000 0.462 260 S N 0.029 115.753 115.700 0.040 0.000 2.428 260 S HA -0.038 4.446 4.470 0.023 0.000 0.230 260 S C 1.815 176.376 174.600 -0.065 0.000 1.014 260 S CA 0.554 58.752 58.200 -0.004 0.000 0.957 260 S CB -0.140 63.056 63.200 -0.007 0.000 0.784 260 S HN 0.289 nan 8.310 nan 0.000 0.499 261 L N -1.282 119.873 121.223 -0.113 0.000 2.249 261 L HA 0.319 4.673 4.340 0.023 0.000 0.207 261 L C -0.145 176.381 176.870 -0.573 0.000 1.090 261 L CA 0.416 55.029 54.840 -0.379 0.000 0.802 261 L CB -0.033 41.739 42.059 -0.478 0.000 0.947 261 L HN 0.294 nan 8.230 nan 0.000 0.453 262 Y N -0.505 119.817 120.300 0.037 0.000 2.421 262 Y HA 0.643 5.220 4.550 0.043 0.000 0.339 262 Y C 0.523 176.421 175.900 -0.004 0.000 0.996 262 Y CA -0.706 57.409 58.100 0.025 0.000 1.046 262 Y CB 1.721 40.159 38.460 -0.037 0.000 1.226 262 Y HN 0.084 nan 8.280 nan 0.000 0.445 263 G N 0.000 108.896 108.800 0.160 0.000 5.446 263 G HA2 0.000 3.974 3.960 0.023 0.000 0.244 263 G HA3 0.000 3.974 3.960 0.023 0.000 0.244 263 G CA 0.000 45.164 45.100 0.106 0.000 0.502 263 G HN 0.000 nan 8.290 nan 0.000 0.925