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 1os9_1_F DATA FIRST_RESID 104 DATA SEQUENCE MMGPVWRKHY ITYRINNYTP DMNREDVDYA IRKAFQVWSN VTPLKFSKIN DATA SEQUENCE TGMADILVVF ARGAHGDDHA FDGKGGILAH AFGPGSGIGG DAHFDEDEFW DATA SEQUENCE TTHSGGTNLF LTAVHEIGHS LGLGHSSDPK AVMFPTYKYV DINTFRLSAD DATA SEQUENCE DIRGIQSLYG DPKEN 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 104 M HA 0.000 nan 4.480 nan 0.000 0.227 104 M C 0.000 176.277 176.300 -0.038 0.000 1.140 104 M CA 0.000 55.281 55.300 -0.031 0.000 0.988 104 M CB 0.000 32.581 32.600 -0.031 0.000 1.302 105 M N 2.994 122.566 119.600 -0.046 0.000 2.314 105 M HA 0.792 5.272 4.480 -0.000 0.000 0.342 105 M C 0.567 176.826 176.300 -0.069 0.000 1.171 105 M CA 0.179 55.444 55.300 -0.058 0.000 1.098 105 M CB 1.599 34.158 32.600 -0.068 0.000 1.559 105 M HN 0.835 nan 8.290 nan 0.000 0.459 106 G N 3.301 112.055 108.800 -0.076 0.000 2.732 106 G HA2 0.381 4.341 3.960 -0.000 0.000 0.244 106 G HA3 0.381 4.341 3.960 -0.000 0.000 0.244 106 G C -2.463 172.373 174.900 -0.107 0.000 1.226 106 G CA -0.891 44.156 45.100 -0.088 0.000 0.860 106 G HN 0.631 nan 8.290 nan 0.000 0.583 107 P HA 0.335 nan 4.420 nan 0.000 0.277 107 P C -0.215 176.980 177.300 -0.176 0.000 1.240 107 P CA -0.267 62.750 63.100 -0.138 0.000 0.798 107 P CB 1.453 33.064 31.700 -0.148 0.000 0.979 108 V N -1.619 118.202 119.914 -0.154 0.000 2.815 108 V HA 0.497 4.617 4.120 -0.000 0.000 0.314 108 V C -0.354 175.734 176.094 -0.010 0.000 1.064 108 V CA -1.428 60.808 62.300 -0.106 0.000 0.952 108 V CB 0.842 32.519 31.823 -0.242 0.000 1.020 108 V HN 0.446 nan 8.190 nan 0.000 0.439 109 W N 2.428 123.911 121.300 0.304 0.000 2.314 109 W HA 0.264 4.924 4.660 -0.000 0.000 0.339 109 W C 1.581 178.238 176.519 0.230 0.000 1.293 109 W CA -0.325 57.174 57.345 0.257 0.000 1.288 109 W CB 0.425 30.039 29.460 0.257 0.000 1.186 109 W HN 0.638 nan 8.180 nan 0.000 0.566 110 R N 2.876 123.590 120.500 0.357 0.000 2.449 110 R HA 0.147 4.487 4.340 -0.000 0.000 0.262 110 R C -0.399 175.994 176.300 0.155 0.000 1.006 110 R CA -0.074 56.147 56.100 0.201 0.000 1.104 110 R CB -0.644 29.722 30.300 0.109 0.000 1.206 110 R HN 0.514 nan 8.270 nan 0.000 0.538 111 K N -1.270 119.259 120.400 0.215 0.000 2.556 111 K HA 0.312 4.631 4.320 -0.000 0.000 0.274 111 K C -0.582 176.111 176.600 0.155 0.000 0.966 111 K CA -0.950 55.389 56.287 0.087 0.000 0.865 111 K CB 1.151 33.717 32.500 0.110 0.000 1.444 111 K HN -0.052 nan 8.250 nan 0.000 0.433 112 H N -0.755 118.349 119.070 0.056 0.000 2.595 112 H HA 0.054 4.610 4.556 -0.000 0.000 0.265 112 H C -0.621 174.620 175.328 -0.145 0.000 0.953 112 H CA -0.099 55.920 56.048 -0.048 0.000 1.197 112 H CB 0.428 30.177 29.762 -0.022 0.000 1.438 112 H HN 0.450 nan 8.280 nan 0.000 0.531 113 Y N 2.004 122.256 120.300 -0.080 0.000 2.434 113 Y HA 0.330 4.880 4.550 -0.000 0.000 0.341 113 Y C -0.889 174.891 175.900 -0.201 0.000 0.965 113 Y CA -0.698 57.304 58.100 -0.163 0.000 1.205 113 Y CB 0.090 38.492 38.460 -0.097 0.000 1.121 113 Y HN -0.032 nan 8.280 nan 0.000 0.507 114 I N 5.832 126.157 120.570 -0.409 0.000 2.441 114 I HA 0.337 4.507 4.170 -0.000 0.000 0.295 114 I C -0.136 175.807 176.117 -0.289 0.000 0.994 114 I CA -0.812 60.277 61.300 -0.352 0.000 1.144 114 I CB 2.152 39.895 38.000 -0.428 0.000 1.314 114 I HN 0.531 nan 8.210 nan 0.000 0.445 115 T N 2.396 116.839 114.554 -0.185 0.000 2.929 115 T HA 0.645 4.995 4.350 -0.000 0.000 0.284 115 T C -0.709 173.956 174.700 -0.058 0.000 1.014 115 T CA -0.600 61.410 62.100 -0.149 0.000 1.051 115 T CB 1.552 70.369 68.868 -0.086 0.000 1.028 115 T HN 0.521 nan 8.240 nan 0.000 0.485 116 Y N -0.653 119.513 120.300 -0.223 0.000 2.576 116 Y HA 0.832 5.382 4.550 -0.000 0.000 0.346 116 Y C -0.540 175.327 175.900 -0.055 0.000 1.018 116 Y CA -1.619 56.401 58.100 -0.133 0.000 1.050 116 Y CB 1.785 40.120 38.460 -0.209 0.000 1.280 116 Y HN 0.943 nan 8.280 nan 0.000 0.474 117 R N 2.864 123.438 120.500 0.123 0.000 2.621 117 R HA 0.592 4.932 4.340 -0.000 0.000 0.284 117 R C -1.905 174.471 176.300 0.126 0.000 0.998 117 R CA -0.748 55.376 56.100 0.039 0.000 0.895 117 R CB 1.585 31.901 30.300 0.027 0.000 1.195 117 R HN 0.951 nan 8.270 nan 0.000 0.450 118 I N 4.616 125.232 120.570 0.076 0.000 2.308 118 I HA 0.034 4.204 4.170 -0.000 0.000 0.293 118 I C 1.003 177.092 176.117 -0.046 0.000 1.078 118 I CA -0.223 61.061 61.300 -0.027 0.000 1.292 118 I CB 1.175 39.054 38.000 -0.202 0.000 1.423 118 I HN 0.791 nan 8.210 nan 0.000 0.493 119 N N 5.787 124.487 118.700 0.000 0.000 2.142 119 N HA -0.130 4.610 4.740 -0.000 0.000 0.186 119 N C 0.191 175.727 175.510 0.044 0.000 1.023 119 N CA 1.132 54.207 53.050 0.041 0.000 0.852 119 N CB 0.314 38.839 38.487 0.063 0.000 0.998 119 N HN 0.809 nan 8.380 nan 0.000 0.424 120 N N -2.192 116.508 118.700 0.000 0.000 2.961 120 N HA 0.059 4.799 4.740 -0.000 0.000 0.245 120 N C -1.964 173.534 175.510 -0.019 0.000 1.404 120 N CA -0.571 52.522 53.050 0.072 0.000 0.880 120 N CB 0.467 39.030 38.487 0.128 0.000 1.461 120 N HN -0.035 nan 8.380 nan 0.000 0.510 121 Y N -0.143 120.180 120.300 0.038 0.000 2.364 121 Y HA 0.337 4.887 4.550 -0.000 0.000 0.340 121 Y C 0.903 176.579 175.900 -0.373 0.000 0.975 121 Y CA -0.617 57.383 58.100 -0.168 0.000 1.089 121 Y CB 2.030 40.421 38.460 -0.116 0.000 1.192 121 Y HN 0.593 nan 8.280 nan 0.000 0.454 122 T N 5.590 119.641 114.554 -0.837 0.000 2.902 122 T HA 0.044 4.394 4.350 -0.000 0.000 0.301 122 T C -1.300 173.252 174.700 -0.247 0.000 1.012 122 T CA -1.236 60.490 62.100 -0.623 0.000 1.151 122 T CB 0.569 68.862 68.868 -0.959 0.000 0.946 122 T HN 0.506 nan 8.240 nan 0.000 0.542 123 P HA -0.020 nan 4.420 nan 0.000 0.231 123 P C 0.467 177.757 177.300 -0.016 0.000 1.158 123 P CA 0.656 63.739 63.100 -0.029 0.000 0.763 123 P CB 0.224 31.937 31.700 0.021 0.000 0.805 124 D N -0.870 119.496 120.400 -0.057 0.000 2.317 124 D HA 0.059 4.699 4.640 -0.000 0.000 0.211 124 D C 1.107 177.324 176.300 -0.137 0.000 0.966 124 D CA 0.930 54.887 54.000 -0.073 0.000 0.876 124 D CB 0.027 40.617 40.800 -0.350 0.000 0.927 124 D HN 0.299 nan 8.370 nan 0.000 0.519 125 M N 0.215 119.741 119.600 -0.124 0.000 2.572 125 M HA 0.233 4.713 4.480 -0.000 0.000 0.299 125 M C -0.553 175.714 176.300 -0.055 0.000 1.205 125 M CA -0.881 54.363 55.300 -0.093 0.000 0.876 125 M CB 2.315 34.850 32.600 -0.108 0.000 1.728 125 M HN -0.334 nan 8.290 nan 0.000 0.458 126 N N 1.964 120.644 118.700 -0.033 0.000 2.356 126 N HA -0.025 4.715 4.740 -0.000 0.000 0.252 126 N C 0.676 176.158 175.510 -0.046 0.000 1.241 126 N CA 0.325 53.352 53.050 -0.039 0.000 0.861 126 N CB 0.782 39.253 38.487 -0.027 0.000 1.075 126 N HN 0.647 nan 8.380 nan 0.000 0.461 127 R N 2.374 122.806 120.500 -0.112 0.000 2.112 127 R HA -0.255 4.085 4.340 -0.000 0.000 0.242 127 R C 1.206 177.469 176.300 -0.062 0.000 1.137 127 R CA 1.885 57.851 56.100 -0.223 0.000 0.944 127 R CB -0.086 29.950 30.300 -0.440 0.000 0.857 127 R HN 0.557 nan 8.270 nan 0.000 0.435 128 E N 0.388 120.564 120.200 -0.039 0.000 2.147 128 E HA -0.206 4.144 4.350 -0.000 0.000 0.199 128 E C 1.511 178.172 176.600 0.103 0.000 1.005 128 E CA 2.070 58.492 56.400 0.036 0.000 0.810 128 E CB -0.094 29.611 29.700 0.008 0.000 0.736 128 E HN 0.417 nan 8.360 nan 0.000 0.460 129 D N -1.007 119.435 120.400 0.070 0.000 2.183 129 D HA -0.082 4.558 4.640 -0.000 0.000 0.203 129 D C 1.936 178.329 176.300 0.155 0.000 0.969 129 D CA 0.656 54.715 54.000 0.097 0.000 0.842 129 D CB -0.044 40.775 40.800 0.031 0.000 0.957 129 D HN 0.106 nan 8.370 nan 0.000 0.484 130 V N 1.602 121.601 119.914 0.143 0.000 2.358 130 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 130 V C 1.935 178.152 176.094 0.204 0.000 1.047 130 V CA 1.570 63.959 62.300 0.149 0.000 1.035 130 V CB -0.359 31.586 31.823 0.204 0.000 0.658 130 V HN 0.033 nan 8.190 nan 0.000 0.452 131 D N -0.947 119.623 120.400 0.284 0.000 2.104 131 D HA -0.216 4.423 4.640 -0.000 0.000 0.194 131 D C 1.928 178.368 176.300 0.233 0.000 0.994 131 D CA 1.738 55.902 54.000 0.274 0.000 0.830 131 D CB -0.309 40.640 40.800 0.249 0.000 0.959 131 D HN 0.573 nan 8.370 nan 0.000 0.452 132 Y N 1.327 121.691 120.300 0.107 0.000 2.114 132 Y HA -0.187 4.363 4.550 -0.000 0.000 0.284 132 Y C 2.291 178.243 175.900 0.086 0.000 1.143 132 Y CA 2.040 60.189 58.100 0.081 0.000 1.135 132 Y CB -0.379 38.107 38.460 0.043 0.000 0.980 132 Y HN -0.044 nan 8.280 nan 0.000 0.499 133 A N 0.503 123.472 122.820 0.250 0.000 1.908 133 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 133 A C 2.126 179.776 177.584 0.111 0.000 1.181 133 A CA 2.000 54.163 52.037 0.209 0.000 0.627 133 A CB -0.955 18.162 19.000 0.195 0.000 0.818 133 A HN 0.520 nan 8.150 nan 0.000 0.445 134 I N -0.418 120.174 120.570 0.037 0.000 2.202 134 I HA -0.184 3.986 4.170 -0.000 0.000 0.242 134 I C 2.517 178.648 176.117 0.025 0.000 1.091 134 I CA 1.800 63.074 61.300 -0.044 0.000 1.368 134 I CB -1.348 36.652 38.000 -0.001 0.000 1.058 134 I HN 0.463 nan 8.210 nan 0.000 0.410 135 R N 1.321 121.880 120.500 0.098 0.000 2.103 135 R HA -0.184 4.156 4.340 -0.000 0.000 0.242 135 R C 2.160 178.478 176.300 0.029 0.000 1.142 135 R CA 1.478 57.646 56.100 0.113 0.000 0.960 135 R CB 0.061 30.397 30.300 0.059 0.000 0.858 135 R HN 0.199 nan 8.270 nan 0.000 0.439 136 K N -0.159 120.194 120.400 -0.079 0.000 2.228 136 K HA 0.020 4.340 4.320 -0.000 0.000 0.202 136 K C 1.951 178.667 176.600 0.194 0.000 1.051 136 K CA 1.034 57.302 56.287 -0.031 0.000 0.960 136 K CB -0.075 32.281 32.500 -0.241 0.000 0.743 136 K HN 0.275 nan 8.250 nan 0.000 0.458 137 A N 0.845 123.737 122.820 0.120 0.000 1.873 137 A HA -0.084 4.236 4.320 -0.000 0.000 0.215 137 A C 2.075 179.517 177.584 -0.237 0.000 1.186 137 A CA 1.021 52.940 52.037 -0.197 0.000 0.616 137 A CB -0.754 17.983 19.000 -0.439 0.000 0.823 137 A HN 0.175 nan 8.150 nan 0.000 0.442 138 F N -0.019 119.802 119.950 -0.216 0.000 2.126 138 F HA -0.240 4.287 4.527 -0.000 0.000 0.299 138 F C 2.705 178.482 175.800 -0.039 0.000 1.096 138 F CA 1.902 59.694 58.000 -0.346 0.000 1.255 138 F CB -0.152 38.505 39.000 -0.571 0.000 0.997 138 F HN 0.355 nan 8.300 nan 0.000 0.479 139 Q N 0.398 120.317 119.800 0.198 0.000 2.167 139 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 139 Q C 2.180 178.251 176.000 0.118 0.000 0.970 139 Q CA 1.393 57.304 55.803 0.181 0.000 0.855 139 Q CB -0.115 28.684 28.738 0.102 0.000 0.911 139 Q HN 0.289 nan 8.270 nan 0.000 0.438 140 V N -0.018 119.908 119.914 0.021 0.000 2.317 140 V HA -0.298 3.821 4.120 -0.000 0.000 0.251 140 V C 1.568 177.547 176.094 -0.191 0.000 1.065 140 V CA 2.282 64.499 62.300 -0.139 0.000 1.049 140 V CB -0.656 30.980 31.823 -0.313 0.000 0.651 140 V HN 0.528 nan 8.190 nan 0.000 0.450 141 W N -1.047 120.321 121.300 0.112 0.000 2.539 141 W HA 0.007 4.667 4.660 -0.000 0.000 0.281 141 W C 2.879 179.526 176.519 0.213 0.000 1.220 141 W CA 0.726 58.157 57.345 0.143 0.000 1.332 141 W CB -0.472 29.057 29.460 0.116 0.000 1.095 141 W HN -0.015 nan 8.180 nan 0.000 0.571 142 S N 0.778 116.801 115.700 0.538 0.000 2.402 142 S HA -0.215 4.255 4.470 -0.000 0.000 0.233 142 S C 1.554 176.246 174.600 0.154 0.000 1.030 142 S CA 1.573 59.958 58.200 0.308 0.000 1.003 142 S CB -0.430 62.958 63.200 0.313 0.000 0.813 142 S HN 0.237 nan 8.310 nan 0.000 0.477 143 N N 0.785 119.566 118.700 0.135 0.000 2.381 143 N HA -0.055 4.685 4.740 -0.000 0.000 0.182 143 N C 1.226 176.774 175.510 0.063 0.000 1.025 143 N CA 1.297 54.390 53.050 0.071 0.000 0.888 143 N CB -0.014 38.496 38.487 0.039 0.000 0.965 143 N HN 0.512 nan 8.380 nan 0.000 0.438 144 V N -3.458 116.516 119.914 0.099 0.000 3.276 144 V HA 0.379 4.499 4.120 -0.000 0.000 0.319 144 V C 0.466 176.629 176.094 0.114 0.000 1.427 144 V CA -0.019 62.337 62.300 0.094 0.000 1.102 144 V CB -0.188 31.692 31.823 0.096 0.000 1.020 144 V HN 0.158 nan 8.190 nan 0.000 0.456 145 T N -3.490 111.121 114.554 0.096 0.000 2.696 145 T HA 0.627 4.976 4.350 -0.000 0.000 0.291 145 T C -2.825 171.843 174.700 -0.053 0.000 1.095 145 T CA -1.215 60.913 62.100 0.048 0.000 1.026 145 T CB 1.623 70.527 68.868 0.061 0.000 1.390 145 T HN -0.010 nan 8.240 nan 0.000 0.513 146 P HA 0.317 nan 4.420 nan 0.000 0.249 146 P C 0.068 177.150 177.300 -0.364 0.000 1.229 146 P CA -0.180 62.753 63.100 -0.279 0.000 0.788 146 P CB -0.166 31.262 31.700 -0.454 0.000 1.072 147 L N 0.465 121.453 121.223 -0.392 0.000 2.426 147 L HA 0.173 4.513 4.340 -0.000 0.000 0.271 147 L C 0.871 177.377 176.870 -0.607 0.000 1.169 147 L CA 0.196 54.701 54.840 -0.558 0.000 0.836 147 L CB 0.222 41.859 42.059 -0.703 0.000 1.112 147 L HN -0.153 nan 8.230 nan 0.000 0.465 148 K N 3.468 123.435 120.400 -0.722 0.000 2.378 148 K HA 0.569 4.889 4.320 -0.000 0.000 0.252 148 K C -1.200 174.823 176.600 -0.961 0.000 0.931 148 K CA -0.500 55.421 56.287 -0.611 0.000 0.794 148 K CB 2.221 34.537 32.500 -0.307 0.000 1.181 148 K HN 0.171 nan 8.250 nan 0.000 0.425 149 F N 0.565 120.326 119.950 -0.315 0.000 2.495 149 F HA 0.403 4.930 4.527 -0.000 0.000 0.327 149 F C 0.426 176.000 175.800 -0.376 0.000 1.103 149 F CA -0.667 57.082 58.000 -0.418 0.000 0.949 149 F CB 2.126 40.836 39.000 -0.483 0.000 1.142 149 F HN 0.429 nan 8.300 nan 0.000 0.457 150 S N 1.385 116.915 115.700 -0.283 0.000 2.547 150 S HA 0.506 4.976 4.470 -0.000 0.000 0.281 150 S C -1.033 173.245 174.600 -0.537 0.000 1.118 150 S CA -1.212 56.811 58.200 -0.295 0.000 0.947 150 S CB 1.907 64.940 63.200 -0.279 0.000 1.053 150 S HN 0.637 nan 8.310 nan 0.000 0.482 151 K N 2.426 122.410 120.400 -0.693 0.000 2.350 151 K HA 0.452 4.771 4.320 -0.000 0.000 0.279 151 K C -0.237 176.110 176.600 -0.421 0.000 1.027 151 K CA -0.457 55.278 56.287 -0.920 0.000 0.969 151 K CB 0.201 32.333 32.500 -0.613 0.000 0.954 151 K HN 0.782 nan 8.250 nan 0.000 0.474 152 I N 0.925 121.282 120.570 -0.354 0.000 2.828 152 I HA 0.352 4.522 4.170 -0.000 0.000 0.302 152 I C -0.518 175.540 176.117 -0.099 0.000 1.101 152 I CA -0.926 60.278 61.300 -0.160 0.000 1.031 152 I CB 2.311 40.248 38.000 -0.104 0.000 1.231 152 I HN 0.604 nan 8.210 nan 0.000 0.427 153 N N 1.747 120.423 118.700 -0.041 0.000 2.171 153 N HA 0.145 4.885 4.740 -0.000 0.000 0.212 153 N C -0.267 175.250 175.510 0.013 0.000 1.184 153 N CA 0.099 53.150 53.050 0.000 0.000 0.888 153 N CB 1.515 40.014 38.487 0.020 0.000 1.038 153 N HN 0.680 nan 8.380 nan 0.000 0.517 154 T N -0.320 114.236 114.554 0.003 0.000 3.097 154 T HA 0.565 4.915 4.350 -0.000 0.000 0.332 154 T C -0.294 174.413 174.700 0.011 0.000 1.269 154 T CA 0.308 62.416 62.100 0.013 0.000 1.076 154 T CB 1.660 70.536 68.868 0.015 0.000 1.209 154 T HN 0.442 nan 8.240 nan 0.000 0.474 155 G N 3.284 112.095 108.800 0.019 0.000 2.428 155 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.202 155 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.202 155 G C -0.859 174.059 174.900 0.029 0.000 1.247 155 G CA -0.655 44.458 45.100 0.022 0.000 1.020 155 G HN 0.772 nan 8.290 nan 0.000 0.529 156 M N 1.597 121.217 119.600 0.034 0.000 2.084 156 M HA 0.538 5.018 4.480 -0.000 0.000 0.351 156 M C 0.767 177.093 176.300 0.042 0.000 1.240 156 M CA -0.108 55.220 55.300 0.046 0.000 1.083 156 M CB 0.771 33.403 32.600 0.053 0.000 1.593 156 M HN 1.103 nan 8.290 nan 0.000 0.463 157 A N 3.294 126.141 122.820 0.046 0.000 2.302 157 A HA 0.249 4.569 4.320 -0.000 0.000 0.285 157 A C 0.707 178.333 177.584 0.070 0.000 1.105 157 A CA -0.574 51.485 52.037 0.037 0.000 0.816 157 A CB 0.465 19.488 19.000 0.038 0.000 1.067 157 A HN 0.837 nan 8.150 nan 0.000 0.489 158 D N 0.411 120.833 120.400 0.036 0.000 2.097 158 D HA -0.067 4.573 4.640 -0.000 0.000 0.195 158 D C 0.280 176.676 176.300 0.159 0.000 0.989 158 D CA 1.703 55.736 54.000 0.054 0.000 0.827 158 D CB 0.006 40.650 40.800 -0.260 0.000 0.966 158 D HN 0.525 nan 8.370 nan 0.000 0.456 159 I N 1.255 121.907 120.570 0.136 0.000 2.382 159 I HA 0.189 4.359 4.170 -0.000 0.000 0.286 159 I C -0.698 175.560 176.117 0.235 0.000 1.002 159 I CA -0.860 60.578 61.300 0.231 0.000 1.135 159 I CB 2.232 40.393 38.000 0.268 0.000 1.288 159 I HN -0.169 nan 8.210 nan 0.000 0.448 160 L N 8.354 129.712 121.223 0.226 0.000 2.282 160 L HA 0.535 4.875 4.340 -0.000 0.000 0.288 160 L C -0.704 176.300 176.870 0.223 0.000 1.033 160 L CA -0.293 54.671 54.840 0.206 0.000 0.807 160 L CB 1.567 43.737 42.059 0.185 0.000 1.209 160 L HN 0.285 nan 8.230 nan 0.000 0.423 161 V N 6.087 126.112 119.914 0.185 0.000 2.407 161 V HA 0.558 4.678 4.120 -0.000 0.000 0.278 161 V C -0.355 175.774 176.094 0.058 0.000 1.037 161 V CA -0.430 61.953 62.300 0.139 0.000 0.900 161 V CB 1.615 33.485 31.823 0.078 0.000 0.983 161 V HN 0.577 nan 8.190 nan 0.000 0.459 162 V N 5.416 125.355 119.914 0.041 0.000 2.709 162 V HA 0.532 4.652 4.120 -0.000 0.000 0.308 162 V C -0.942 175.036 176.094 -0.194 0.000 1.062 162 V CA -0.681 61.604 62.300 -0.025 0.000 0.901 162 V CB 2.030 33.811 31.823 -0.070 0.000 1.003 162 V HN 0.650 nan 8.190 nan 0.000 0.425 163 F N 2.899 122.842 119.950 -0.013 0.000 2.411 163 F HA 0.843 5.370 4.527 -0.000 0.000 0.352 163 F C 0.468 176.265 175.800 -0.005 0.000 1.123 163 F CA -0.192 57.800 58.000 -0.012 0.000 1.044 163 F CB 1.870 40.830 39.000 -0.068 0.000 1.135 163 F HN 0.656 nan 8.300 nan 0.000 0.461 164 A N 4.315 127.215 122.820 0.133 0.000 2.594 164 A HA 0.849 5.169 4.320 -0.000 0.000 0.295 164 A C -1.198 176.494 177.584 0.181 0.000 1.071 164 A CA -1.037 51.044 52.037 0.074 0.000 0.685 164 A CB 1.976 20.880 19.000 -0.159 0.000 1.285 164 A HN 0.786 nan 8.150 nan 0.000 0.405 165 R N 0.909 121.544 120.500 0.225 0.000 2.854 165 R HA 0.778 5.118 4.340 -0.000 0.000 0.271 165 R C 0.603 177.125 176.300 0.368 0.000 0.996 165 R CA 0.109 56.393 56.100 0.307 0.000 0.961 165 R CB 1.081 31.500 30.300 0.198 0.000 1.182 165 R HN 2.401 nan 8.270 nan 0.000 0.479 166 G N 1.233 110.274 108.800 0.402 0.000 2.652 166 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.318 166 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.318 166 G C -0.175 174.944 174.900 0.365 0.000 1.295 166 G CA 0.420 45.718 45.100 0.331 0.000 0.999 166 G HN 1.090 nan 8.290 nan 0.000 0.548 167 A N 1.155 124.100 122.820 0.209 0.000 2.309 167 A HA 0.646 4.966 4.320 -0.000 0.000 0.290 167 A C 0.593 178.244 177.584 0.112 0.000 1.206 167 A CA 0.737 52.819 52.037 0.074 0.000 0.850 167 A CB 0.047 19.058 19.000 0.017 0.000 1.118 167 A HN 1.612 nan 8.150 nan 0.000 0.523 168 H N 1.911 121.001 119.070 0.032 0.000 2.904 168 H HA 0.372 4.928 4.556 -0.000 0.000 0.242 168 H C 0.628 175.969 175.328 0.022 0.000 1.193 168 H CA 0.090 56.157 56.048 0.032 0.000 0.946 168 H CB -0.312 29.469 29.762 0.031 0.000 2.135 168 H HN 1.507 nan 8.280 nan 0.000 0.652 169 G N 1.798 110.503 108.800 -0.158 0.000 2.165 169 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.226 169 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.226 169 G C -0.639 174.196 174.900 -0.107 0.000 1.035 169 G CA 0.259 45.303 45.100 -0.094 0.000 0.744 169 G HN 0.798 nan 8.290 nan 0.000 0.501 170 D N -2.040 118.244 120.400 -0.193 0.000 2.867 170 D HA 0.485 5.125 4.640 -0.000 0.000 0.308 170 D C 0.183 176.448 176.300 -0.058 0.000 1.202 170 D CA -0.514 53.454 54.000 -0.052 0.000 1.035 170 D CB -0.013 40.851 40.800 0.106 0.000 1.427 170 D HN -0.177 nan 8.370 nan 0.000 0.570 171 D N -1.357 119.064 120.400 0.036 0.000 2.328 171 D HA 0.026 4.665 4.640 -0.000 0.000 0.226 171 D C -0.192 175.819 176.300 -0.482 0.000 1.066 171 D CA 0.472 54.312 54.000 -0.267 0.000 0.861 171 D CB -0.068 40.489 40.800 -0.406 0.000 0.912 171 D HN 0.389 nan 8.370 nan 0.000 0.521 172 H N -0.084 118.876 119.070 -0.183 0.000 2.379 172 H HA 0.489 5.045 4.556 -0.000 0.000 0.229 172 H C 0.038 175.285 175.328 -0.136 0.000 1.423 172 H CA -0.738 55.189 56.048 -0.201 0.000 1.375 172 H CB 0.429 29.921 29.762 -0.451 0.000 1.592 172 H HN -0.083 nan 8.280 nan 0.000 0.507 173 A N 1.777 124.572 122.820 -0.042 0.000 2.587 173 A HA 0.092 4.412 4.320 -0.000 0.000 0.235 173 A C -0.143 177.499 177.584 0.097 0.000 1.044 173 A CA 0.239 52.275 52.037 -0.003 0.000 0.754 173 A CB -0.144 18.869 19.000 0.022 0.000 0.968 173 A HN 0.362 nan 8.150 nan 0.000 0.509 174 F N 0.566 120.709 119.950 0.322 0.000 2.390 174 F HA 0.330 4.857 4.527 -0.000 0.000 0.307 174 F C 1.189 177.074 175.800 0.140 0.000 1.227 174 F CA 0.097 58.227 58.000 0.217 0.000 1.179 174 F CB 0.705 39.803 39.000 0.164 0.000 1.280 174 F HN 0.666 nan 8.300 nan 0.000 0.548 175 D N -1.396 119.208 120.400 0.340 0.000 2.673 175 D HA 0.390 5.030 4.640 -0.000 0.000 0.278 175 D C 0.588 176.962 176.300 0.122 0.000 1.393 175 D CA 0.214 54.325 54.000 0.186 0.000 0.805 175 D CB 0.026 40.917 40.800 0.150 0.000 1.110 175 D HN 0.783 nan 8.370 nan 0.000 0.476 176 G N 1.026 109.899 108.800 0.123 0.000 2.693 176 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.226 176 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.226 176 G C -0.521 174.387 174.900 0.012 0.000 1.354 176 G CA -0.495 44.643 45.100 0.064 0.000 0.873 176 G HN 0.509 nan 8.290 nan 0.000 0.562 177 K N 0.927 121.320 120.400 -0.013 0.000 2.379 177 K HA 0.515 4.835 4.320 -0.000 0.000 0.284 177 K C 0.919 177.483 176.600 -0.059 0.000 1.044 177 K CA 1.058 57.310 56.287 -0.058 0.000 0.974 177 K CB -0.147 32.318 32.500 -0.058 0.000 0.962 177 K HN 2.532 nan 8.250 nan 0.000 0.474 178 G N 2.343 111.084 108.800 -0.099 0.000 2.631 178 G HA2 0.181 4.141 3.960 -0.000 0.000 0.504 178 G HA3 0.181 4.141 3.960 -0.000 0.000 0.504 178 G C 0.367 175.236 174.900 -0.051 0.000 1.306 178 G CA -0.471 44.578 45.100 -0.084 0.000 0.897 178 G HN 1.328 nan 8.290 nan 0.000 0.520 179 G N -0.708 108.074 108.800 -0.030 0.000 2.543 179 G HA2 -0.106 3.853 3.960 -0.000 0.000 0.286 179 G HA3 -0.106 3.853 3.960 -0.000 0.000 0.286 179 G C 0.707 175.611 174.900 0.008 0.000 1.153 179 G CA 0.687 45.791 45.100 0.006 0.000 0.968 179 G HN 1.858 nan 8.290 nan 0.000 0.544 180 I N 2.537 123.144 120.570 0.062 0.000 2.598 180 I HA 0.149 4.319 4.170 -0.000 0.000 0.284 180 I C 1.718 177.834 176.117 -0.000 0.000 1.140 180 I CA 0.034 61.394 61.300 0.101 0.000 1.420 180 I CB 0.543 38.707 38.000 0.274 0.000 1.387 180 I HN 0.413 nan 8.210 nan 0.000 0.553 181 L N 6.035 127.236 121.223 -0.036 0.000 2.357 181 L HA 0.400 4.740 4.340 -0.000 0.000 0.211 181 L C 0.870 177.694 176.870 -0.077 0.000 1.075 181 L CA 0.279 55.065 54.840 -0.090 0.000 0.830 181 L CB -0.159 41.851 42.059 -0.082 0.000 0.996 181 L HN 0.801 nan 8.230 nan 0.000 0.467 182 A N -0.923 121.868 122.820 -0.048 0.000 2.566 182 A HA 0.606 4.925 4.320 -0.000 0.000 0.290 182 A C -1.525 176.072 177.584 0.022 0.000 1.071 182 A CA -0.582 51.343 52.037 -0.188 0.000 0.658 182 A CB 1.038 19.760 19.000 -0.463 0.000 1.285 182 A HN 0.323 nan 8.150 nan 0.000 0.427 183 H N -1.088 117.958 119.070 -0.039 0.000 3.016 183 H HA 0.880 5.435 4.556 -0.000 0.000 0.362 183 H C -0.753 174.274 175.328 -0.502 0.000 1.233 183 H CA -0.588 55.321 56.048 -0.230 0.000 1.124 183 H CB 1.714 31.323 29.762 -0.255 0.000 1.850 183 H HN 1.579 nan 8.280 nan 0.000 0.549 184 A N 1.469 124.025 122.820 -0.440 0.000 2.566 184 A HA 0.640 4.960 4.320 -0.000 0.000 0.292 184 A C -1.948 175.124 177.584 -0.853 0.000 1.112 184 A CA -0.809 50.911 52.037 -0.529 0.000 0.707 184 A CB 1.612 20.490 19.000 -0.203 0.000 1.302 184 A HN 0.442 nan 8.150 nan 0.000 0.409 185 F N 0.774 120.604 119.950 -0.200 0.000 2.458 185 F HA 0.571 5.098 4.527 -0.000 0.000 0.336 185 F C 1.230 176.961 175.800 -0.116 0.000 1.114 185 F CA -0.184 57.700 58.000 -0.194 0.000 0.987 185 F CB 1.854 40.743 39.000 -0.186 0.000 1.130 185 F HN 0.788 nan 8.300 nan 0.000 0.458 186 G N 2.206 111.004 108.800 -0.004 0.000 2.699 186 G HA2 0.320 4.280 3.960 -0.000 0.000 0.246 186 G HA3 0.320 4.280 3.960 -0.000 0.000 0.246 186 G C -2.729 172.081 174.900 -0.151 0.000 1.219 186 G CA -1.226 43.836 45.100 -0.063 0.000 0.866 186 G HN 0.334 nan 8.290 nan 0.000 0.572 187 P HA 0.336 nan 4.420 nan 0.000 0.264 187 P C 0.574 177.472 177.300 -0.670 0.000 1.183 187 P CA 1.196 63.695 63.100 -1.003 0.000 0.763 187 P CB 0.956 31.892 31.700 -1.274 0.000 0.807 188 G N 0.903 109.305 108.800 -0.663 0.000 2.327 188 G HA2 0.351 4.311 3.960 -0.000 0.000 0.291 188 G HA3 0.351 4.311 3.960 -0.000 0.000 0.291 188 G C -0.808 174.038 174.900 -0.090 0.000 1.290 188 G CA -0.247 44.677 45.100 -0.293 0.000 0.857 188 G HN 0.546 nan 8.290 nan 0.000 0.520 189 S N -0.573 115.113 115.700 -0.022 0.000 2.614 189 S HA 0.720 5.190 4.470 -0.000 0.000 0.265 189 S C 1.429 176.047 174.600 0.030 0.000 1.303 189 S CA 1.058 59.285 58.200 0.045 0.000 1.000 189 S CB 1.031 64.248 63.200 0.029 0.000 0.935 189 S HN 2.845 nan 8.310 nan 0.000 0.551 190 G N 1.733 110.565 108.800 0.053 0.000 2.561 190 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.289 190 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.289 190 G C 0.657 175.568 174.900 0.019 0.000 1.169 190 G CA 0.371 45.486 45.100 0.024 0.000 0.980 190 G HN 1.455 nan 8.290 nan 0.000 0.550 191 I N 3.194 123.722 120.570 -0.071 0.000 2.700 191 I HA 0.208 4.378 4.170 -0.000 0.000 0.261 191 I C 2.005 178.065 176.117 -0.096 0.000 1.219 191 I CA 1.514 62.722 61.300 -0.154 0.000 1.463 191 I CB -0.749 36.970 38.000 -0.468 0.000 1.092 191 I HN 0.941 nan 8.210 nan 0.000 0.452 192 G N 0.146 108.920 108.800 -0.043 0.000 2.287 192 G HA2 0.253 4.213 3.960 -0.000 0.000 0.235 192 G HA3 0.253 4.213 3.960 -0.000 0.000 0.235 192 G C 1.084 176.104 174.900 0.199 0.000 1.258 192 G CA 0.142 45.261 45.100 0.032 0.000 0.884 192 G HN 0.816 nan 8.290 nan 0.000 0.518 193 G N 2.047 111.001 108.800 0.257 0.000 2.304 193 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.252 193 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.252 193 G C 0.328 175.421 174.900 0.321 0.000 1.014 193 G CA 0.584 45.958 45.100 0.457 0.000 0.619 193 G HN 0.847 nan 8.290 nan 0.000 0.525 194 D N 1.242 121.811 120.400 0.281 0.000 2.372 194 D HA 0.597 5.237 4.640 -0.000 0.000 0.243 194 D C 0.514 176.878 176.300 0.106 0.000 1.121 194 D CA 1.027 55.166 54.000 0.232 0.000 0.898 194 D CB 1.346 42.300 40.800 0.255 0.000 1.202 194 D HN 0.872 nan 8.370 nan 0.000 0.428 195 A N 2.292 125.158 122.820 0.076 0.000 2.343 195 A HA 0.516 4.836 4.320 -0.000 0.000 0.316 195 A C -0.999 176.535 177.584 -0.082 0.000 1.104 195 A CA -0.637 51.325 52.037 -0.124 0.000 0.768 195 A CB 0.716 19.656 19.000 -0.101 0.000 1.213 195 A HN 0.681 nan 8.150 nan 0.000 0.456 196 H N 0.925 119.735 119.070 -0.433 0.000 2.547 196 H HA 0.521 5.077 4.556 -0.000 0.000 0.342 196 H C -1.573 173.335 175.328 -0.699 0.000 1.048 196 H CA -0.431 55.388 56.048 -0.383 0.000 1.204 196 H CB 1.757 31.389 29.762 -0.217 0.000 1.493 196 H HN 0.591 nan 8.280 nan 0.000 0.511 197 F N 1.117 120.865 119.950 -0.336 0.000 2.469 197 F HA 0.093 4.619 4.527 -0.000 0.000 0.332 197 F C 0.428 175.979 175.800 -0.414 0.000 1.103 197 F CA -0.952 56.743 58.000 -0.508 0.000 0.979 197 F CB 1.282 39.559 39.000 -1.204 0.000 1.137 197 F HN 0.513 nan 8.300 nan 0.000 0.463 198 D N 2.572 122.660 120.400 -0.521 0.000 2.344 198 D HA -0.009 4.631 4.640 -0.000 0.000 0.253 198 D C 1.065 177.447 176.300 0.137 0.000 1.255 198 D CA 0.259 53.788 54.000 -0.785 0.000 0.894 198 D CB 0.865 40.962 40.800 -1.173 0.000 1.067 198 D HN 0.580 nan 8.370 nan 0.000 0.492 199 E N 2.550 122.884 120.200 0.223 0.000 2.333 199 E HA -0.158 4.192 4.350 -0.000 0.000 0.198 199 E C 0.677 177.388 176.600 0.186 0.000 1.007 199 E CA 0.991 57.602 56.400 0.351 0.000 0.845 199 E CB 0.141 30.000 29.700 0.264 0.000 0.766 199 E HN 0.422 nan 8.360 nan 0.000 0.507 200 D N 0.535 120.981 120.400 0.078 0.000 2.348 200 D HA -0.058 4.581 4.640 -0.000 0.000 0.216 200 D C 0.051 176.310 176.300 -0.069 0.000 0.970 200 D CA 0.462 54.477 54.000 0.024 0.000 0.889 200 D CB 0.025 40.841 40.800 0.028 0.000 0.912 200 D HN 0.226 nan 8.370 nan 0.000 0.524 201 E N -0.073 120.015 120.200 -0.186 0.000 2.371 201 E HA 0.118 4.467 4.350 -0.000 0.000 0.257 201 E C -0.333 175.996 176.600 -0.451 0.000 1.134 201 E CA -0.514 55.603 56.400 -0.472 0.000 0.919 201 E CB 0.670 29.758 29.700 -1.021 0.000 1.025 201 E HN -0.038 nan 8.360 nan 0.000 0.438 202 F N 1.669 121.267 119.950 -0.586 0.000 2.308 202 F HA 0.266 4.793 4.527 -0.000 0.000 0.370 202 F C -0.954 174.585 175.800 -0.434 0.000 1.100 202 F CA -1.213 56.566 58.000 -0.367 0.000 1.108 202 F CB 0.258 39.131 39.000 -0.211 0.000 1.293 202 F HN 0.307 nan 8.300 nan 0.000 0.478 203 W N 5.420 126.405 121.300 -0.524 0.000 2.266 203 W HA 0.443 5.103 4.660 -0.000 0.000 0.317 203 W C 0.410 176.562 176.519 -0.611 0.000 1.310 203 W CA -0.200 56.900 57.345 -0.407 0.000 1.207 203 W CB 1.281 30.588 29.460 -0.255 0.000 1.199 203 W HN 0.602 nan 8.180 nan 0.000 0.544 204 T N -1.973 112.454 114.554 -0.211 0.000 2.838 204 T HA 0.406 4.756 4.350 -0.000 0.000 0.292 204 T C 0.521 175.137 174.700 -0.140 0.000 1.113 204 T CA -0.501 61.393 62.100 -0.343 0.000 1.008 204 T CB 1.490 69.876 68.868 -0.804 0.000 1.259 204 T HN 0.340 nan 8.240 nan 0.000 0.520 205 T N -1.217 113.272 114.554 -0.108 0.000 3.206 205 T HA 0.290 4.640 4.350 -0.000 0.000 0.253 205 T C 0.631 175.407 174.700 0.126 0.000 1.042 205 T CA -0.137 61.996 62.100 0.057 0.000 0.931 205 T CB -0.904 68.022 68.868 0.096 0.000 1.029 205 T HN 0.952 nan 8.240 nan 0.000 0.564 206 H N -1.059 118.078 119.070 0.112 0.000 3.448 206 H HA 0.500 5.056 4.556 -0.000 0.000 0.311 206 H C 0.820 176.068 175.328 -0.133 0.000 1.666 206 H CA -0.106 55.984 56.048 0.070 0.000 1.221 206 H CB 0.671 30.442 29.762 0.014 0.000 1.749 206 H HN 0.096 nan 8.280 nan 0.000 0.659 207 S N -0.467 115.065 115.700 -0.279 0.000 2.501 207 S HA 0.167 4.637 4.470 -0.000 0.000 0.220 207 S C 1.183 175.578 174.600 -0.342 0.000 0.997 207 S CA 0.129 57.705 58.200 -1.040 0.000 0.919 207 S CB -0.563 62.076 63.200 -0.935 0.000 0.778 207 S HN 0.808 nan 8.310 nan 0.000 0.523 208 G N 0.490 109.338 108.800 0.080 0.000 2.606 208 G HA2 0.476 4.436 3.960 -0.000 0.000 0.252 208 G HA3 0.476 4.436 3.960 -0.000 0.000 0.252 208 G C 0.883 175.759 174.900 -0.040 0.000 1.206 208 G CA -0.151 45.021 45.100 0.119 0.000 0.861 208 G HN 1.022 nan 8.290 nan 0.000 0.561 209 G N -0.387 108.439 108.800 0.044 0.000 2.614 209 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.303 209 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.303 209 G C 0.233 175.015 174.900 -0.196 0.000 1.270 209 G CA 0.784 45.876 45.100 -0.014 0.000 0.988 209 G HN 1.435 nan 8.290 nan 0.000 0.551 210 T N 0.734 115.073 114.554 -0.359 0.000 2.812 210 T HA 0.503 4.853 4.350 -0.000 0.000 0.282 210 T C -0.003 174.639 174.700 -0.095 0.000 0.990 210 T CA -0.215 61.612 62.100 -0.456 0.000 0.960 210 T CB 1.534 69.836 68.868 -0.944 0.000 0.948 210 T HN 0.758 nan 8.240 nan 0.000 0.438 211 N N 2.313 121.145 118.700 0.220 0.000 2.442 211 N HA 0.151 4.890 4.740 -0.000 0.000 0.265 211 N C 0.974 176.757 175.510 0.455 0.000 1.138 211 N CA -0.420 52.845 53.050 0.359 0.000 0.956 211 N CB 0.645 39.471 38.487 0.564 0.000 1.067 211 N HN 0.487 nan 8.380 nan 0.000 0.474 212 L N 5.630 127.088 121.223 0.392 0.000 2.072 212 L HA 0.106 4.446 4.340 -0.000 0.000 0.205 212 L C 1.641 178.567 176.870 0.093 0.000 1.079 212 L CA 1.543 56.524 54.840 0.236 0.000 0.752 212 L CB -0.918 41.155 42.059 0.024 0.000 0.906 212 L HN 0.756 nan 8.230 nan 0.000 0.436 213 F N -0.326 119.633 119.950 0.015 0.000 2.065 213 F HA -0.298 4.229 4.527 -0.000 0.000 0.298 213 F C 2.235 177.967 175.800 -0.114 0.000 1.112 213 F CA 2.206 60.166 58.000 -0.067 0.000 1.212 213 F CB -0.356 38.612 39.000 -0.053 0.000 0.975 213 F HN 0.094 nan 8.300 nan 0.000 0.476 214 L N -0.242 120.841 121.223 -0.233 0.000 2.056 214 L HA -0.196 4.144 4.340 -0.000 0.000 0.207 214 L C 2.299 179.037 176.870 -0.219 0.000 1.078 214 L CA 2.054 56.609 54.840 -0.475 0.000 0.749 214 L CB -0.809 41.167 42.059 -0.137 0.000 0.901 214 L HN 0.277 nan 8.230 nan 0.000 0.433 215 T N -0.036 114.580 114.554 0.103 0.000 2.746 215 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 215 T C 1.839 176.638 174.700 0.165 0.000 1.039 215 T CA 1.292 63.536 62.100 0.240 0.000 1.142 215 T CB -0.234 68.922 68.868 0.480 0.000 0.866 215 T HN 0.508 nan 8.240 nan 0.000 0.444 216 A N 0.813 123.649 122.820 0.027 0.000 1.969 216 A HA 0.024 4.344 4.320 -0.000 0.000 0.218 216 A C 2.550 180.029 177.584 -0.175 0.000 1.169 216 A CA 0.937 52.966 52.037 -0.014 0.000 0.635 216 A CB -0.802 18.051 19.000 -0.245 0.000 0.810 216 A HN 0.360 nan 8.150 nan 0.000 0.445 217 V N -0.592 119.117 119.914 -0.340 0.000 2.295 217 V HA -0.294 3.826 4.120 -0.000 0.000 0.246 217 V C 2.423 178.590 176.094 0.122 0.000 1.049 217 V CA 2.473 64.618 62.300 -0.259 0.000 1.024 217 V CB -1.030 30.409 31.823 -0.639 0.000 0.648 217 V HN 0.845 nan 8.190 nan 0.000 0.447 218 H N 0.511 119.564 119.070 -0.028 0.000 2.290 218 H HA -0.175 4.381 4.556 -0.000 0.000 0.298 218 H C 2.352 177.637 175.328 -0.072 0.000 1.087 218 H CA 2.164 58.222 56.048 0.016 0.000 1.291 218 H CB 0.100 29.889 29.762 0.045 0.000 1.369 218 H HN 0.365 nan 8.280 nan 0.000 0.492 219 E N 0.445 120.718 120.200 0.121 0.000 2.077 219 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 219 E C 2.574 179.101 176.600 -0.122 0.000 0.989 219 E CA 1.178 57.588 56.400 0.017 0.000 0.800 219 E CB -0.328 29.296 29.700 -0.126 0.000 0.746 219 E HN 0.630 nan 8.360 nan 0.000 0.452 220 I N 1.162 121.616 120.570 -0.192 0.000 2.286 220 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 220 I C 2.492 178.323 176.117 -0.477 0.000 1.115 220 I CA 1.197 62.294 61.300 -0.339 0.000 1.392 220 I CB -0.682 36.975 38.000 -0.571 0.000 1.065 220 I HN 0.122 nan 8.210 nan 0.000 0.418 221 G N 0.515 108.989 108.800 -0.543 0.000 2.513 221 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.219 221 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.219 221 G C 1.520 176.094 174.900 -0.544 0.000 1.160 221 G CA 1.102 45.703 45.100 -0.831 0.000 0.767 221 G HN 0.374 nan 8.290 nan 0.000 0.571 222 H N 0.627 119.494 119.070 -0.338 0.000 2.326 222 H HA 0.004 4.560 4.556 -0.000 0.000 0.301 222 H C 3.094 178.321 175.328 -0.169 0.000 1.081 222 H CA 1.386 57.273 56.048 -0.268 0.000 1.334 222 H CB -0.621 28.978 29.762 -0.273 0.000 1.385 222 H HN 0.302 nan 8.280 nan 0.000 0.504 223 S N 0.714 116.417 115.700 0.005 0.000 2.402 223 S HA -0.111 4.359 4.470 -0.000 0.000 0.233 223 S C 2.234 177.010 174.600 0.293 0.000 1.030 223 S CA 0.864 59.145 58.200 0.136 0.000 1.003 223 S CB -0.238 63.042 63.200 0.133 0.000 0.813 223 S HN 0.292 nan 8.310 nan 0.000 0.477 224 L N -0.195 121.094 121.223 0.110 0.000 2.558 224 L HA 0.261 4.601 4.340 -0.000 0.000 0.225 224 L C 1.768 178.767 176.870 0.215 0.000 1.128 224 L CA 0.515 55.516 54.840 0.267 0.000 0.868 224 L CB -0.141 41.921 42.059 0.005 0.000 1.006 224 L HN 0.514 nan 8.230 nan 0.000 0.454 225 G N -0.313 108.503 108.800 0.027 0.000 2.205 225 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.180 225 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.180 225 G C 0.127 174.988 174.900 -0.066 0.000 1.004 225 G CA -0.623 44.458 45.100 -0.031 0.000 0.670 225 G HN 0.086 nan 8.290 nan 0.000 0.496 226 L N 1.065 122.219 121.223 -0.115 0.000 2.418 226 L HA 0.632 4.972 4.340 -0.000 0.000 0.265 226 L C 1.413 178.231 176.870 -0.086 0.000 1.143 226 L CA 0.024 54.784 54.840 -0.133 0.000 0.809 226 L CB 0.932 42.850 42.059 -0.235 0.000 1.124 226 L HN 0.217 nan 8.230 nan 0.000 0.456 227 G N -0.635 108.120 108.800 -0.074 0.000 2.642 227 G HA2 0.374 4.334 3.960 -0.000 0.000 0.291 227 G HA3 0.374 4.334 3.960 -0.000 0.000 0.291 227 G C -0.824 174.040 174.900 -0.059 0.000 1.345 227 G CA -0.589 44.466 45.100 -0.075 0.000 1.043 227 G HN 0.633 nan 8.290 nan 0.000 0.528 228 H N -1.062 118.053 119.070 0.076 0.000 2.615 228 H HA 0.421 4.977 4.556 -0.000 0.000 0.363 228 H C 0.355 175.711 175.328 0.047 0.000 1.148 228 H CA 0.089 56.170 56.048 0.055 0.000 1.401 228 H CB 1.377 31.173 29.762 0.056 0.000 1.461 228 H HN 0.398 nan 8.280 nan 0.000 0.588 229 S N 0.122 115.967 115.700 0.241 0.000 2.651 229 S HA 0.114 4.584 4.470 -0.000 0.000 0.291 229 S C 1.054 175.793 174.600 0.231 0.000 1.141 229 S CA -0.361 57.964 58.200 0.208 0.000 1.027 229 S CB 0.881 64.223 63.200 0.237 0.000 1.043 229 S HN 0.743 nan 8.310 nan 0.000 0.530 230 S N 1.380 117.215 115.700 0.225 0.000 2.548 230 S HA 0.132 4.602 4.470 -0.000 0.000 0.215 230 S C 0.138 174.963 174.600 0.375 0.000 0.976 230 S CA -0.205 58.164 58.200 0.281 0.000 0.908 230 S CB -0.164 63.135 63.200 0.165 0.000 0.781 230 S HN 0.702 nan 8.310 nan 0.000 0.519 231 D N 3.331 123.905 120.400 0.290 0.000 2.316 231 D HA 0.271 4.911 4.640 -0.000 0.000 0.245 231 D C -1.571 174.714 176.300 -0.025 0.000 1.171 231 D CA -2.277 51.794 54.000 0.119 0.000 0.856 231 D CB 1.786 42.631 40.800 0.075 0.000 1.090 231 D HN 0.049 nan 8.370 nan 0.000 0.476 232 P HA -0.109 nan 4.420 nan 0.000 0.225 232 P C 0.632 177.680 177.300 -0.420 0.000 1.148 232 P CA 0.848 63.331 63.100 -1.028 0.000 0.779 232 P CB 0.354 31.522 31.700 -0.887 0.000 0.780 233 K N -0.402 119.878 120.400 -0.200 0.000 2.432 233 K HA 0.169 4.489 4.320 -0.000 0.000 0.196 233 K C 1.155 177.735 176.600 -0.033 0.000 1.038 233 K CA 0.034 56.256 56.287 -0.108 0.000 0.986 233 K CB -0.067 32.381 32.500 -0.087 0.000 0.782 233 K HN 0.081 nan 8.250 nan 0.000 0.485 234 A N 1.150 123.989 122.820 0.032 0.000 2.388 234 A HA 0.089 4.409 4.320 -0.000 0.000 0.257 234 A C 1.182 178.889 177.584 0.205 0.000 1.095 234 A CA -0.311 51.798 52.037 0.121 0.000 0.791 234 A CB 0.981 20.084 19.000 0.172 0.000 1.029 234 A HN 0.035 nan 8.150 nan 0.000 0.489 235 V N 2.764 122.815 119.914 0.229 0.000 2.759 235 V HA -0.113 4.007 4.120 -0.000 0.000 0.256 235 V C 1.431 177.756 176.094 0.385 0.000 1.080 235 V CA 1.690 64.177 62.300 0.312 0.000 1.101 235 V CB -0.426 31.621 31.823 0.373 0.000 0.698 235 V HN 0.783 nan 8.190 nan 0.000 0.477 236 M N -0.692 119.092 119.600 0.307 0.000 2.563 236 M HA 0.201 4.681 4.480 -0.000 0.000 0.231 236 M C 0.505 177.020 176.300 0.358 0.000 1.136 236 M CA -0.581 54.851 55.300 0.221 0.000 1.026 236 M CB -1.178 31.464 32.600 0.069 0.000 1.597 236 M HN 0.325 nan 8.290 nan 0.000 0.495 237 F N 2.991 123.058 119.950 0.196 0.000 2.607 237 F HA 0.062 4.589 4.527 -0.000 0.000 0.374 237 F C -1.385 174.453 175.800 0.063 0.000 1.104 237 F CA -1.111 56.953 58.000 0.105 0.000 1.296 237 F CB 0.623 39.662 39.000 0.064 0.000 1.085 237 F HN 0.017 nan 8.300 nan 0.000 0.584 238 P HA -0.027 nan 4.420 nan 0.000 0.223 238 P C -0.291 176.818 177.300 -0.318 0.000 1.151 238 P CA 1.077 63.792 63.100 -0.642 0.000 0.787 238 P CB 0.100 31.315 31.700 -0.808 0.000 0.788 239 T N -0.061 114.415 114.554 -0.130 0.000 2.795 239 T HA 0.224 4.574 4.350 -0.000 0.000 0.282 239 T C -0.647 174.162 174.700 0.182 0.000 0.980 239 T CA -0.354 61.795 62.100 0.080 0.000 1.012 239 T CB 0.425 69.426 68.868 0.221 0.000 0.936 239 T HN -0.078 nan 8.240 nan 0.000 0.457 240 Y N 3.461 123.770 120.300 0.016 0.000 2.425 240 Y HA 0.381 4.931 4.550 -0.000 0.000 0.331 240 Y C 0.349 176.297 175.900 0.079 0.000 1.157 240 Y CA 0.112 58.231 58.100 0.031 0.000 1.372 240 Y CB 0.461 38.925 38.460 0.007 0.000 1.253 240 Y HN 0.396 nan 8.280 nan 0.000 0.536 241 K N 7.219 127.313 120.400 -0.510 0.000 2.619 241 K HA 0.106 4.426 4.320 -0.000 0.000 0.251 241 K C -2.078 174.216 176.600 -0.510 0.000 0.987 241 K CA -0.708 55.372 56.287 -0.344 0.000 0.844 241 K CB 0.756 33.191 32.500 -0.109 0.000 1.237 241 K HN 0.771 nan 8.250 nan 0.000 0.447 242 Y N 3.644 123.634 120.300 -0.518 0.000 2.597 242 Y HA 0.254 4.804 4.550 -0.000 0.000 0.336 242 Y C -0.797 175.030 175.900 -0.121 0.000 1.216 242 Y CA 0.604 58.508 58.100 -0.326 0.000 1.463 242 Y CB 0.658 39.089 38.460 -0.048 0.000 1.303 242 Y HN 0.224 nan 8.280 nan 0.000 0.576 243 V N 5.435 124.810 119.914 -0.898 0.000 2.841 243 V HA 0.189 4.309 4.120 -0.000 0.000 0.310 243 V C -0.747 174.797 176.094 -0.916 0.000 1.090 243 V CA -1.410 60.508 62.300 -0.636 0.000 0.930 243 V CB 1.813 33.551 31.823 -0.142 0.000 1.014 243 V HN 0.798 nan 8.190 nan 0.000 0.425 244 D N 1.710 121.808 120.400 -0.504 0.000 2.443 244 D HA 0.102 4.742 4.640 -0.000 0.000 0.239 244 D C 1.132 177.392 176.300 -0.066 0.000 1.136 244 D CA 0.123 53.998 54.000 -0.208 0.000 0.879 244 D CB 1.033 41.846 40.800 0.021 0.000 1.195 244 D HN 0.603 nan 8.370 nan 0.000 0.443 245 I N 2.836 123.386 120.570 -0.033 0.000 2.315 245 I HA -0.305 3.865 4.170 -0.000 0.000 0.251 245 I C 1.046 177.121 176.117 -0.071 0.000 1.125 245 I CA 1.464 62.683 61.300 -0.136 0.000 1.392 245 I CB -0.120 37.691 38.000 -0.315 0.000 1.065 245 I HN 0.493 nan 8.210 nan 0.000 0.424 246 N N -1.108 117.581 118.700 -0.019 0.000 2.424 246 N HA -0.098 4.642 4.740 -0.000 0.000 0.178 246 N C 1.553 177.073 175.510 0.016 0.000 1.060 246 N CA 1.075 54.123 53.050 -0.003 0.000 0.901 246 N CB 0.231 38.717 38.487 -0.001 0.000 0.979 246 N HN 0.295 nan 8.380 nan 0.000 0.451 247 T N -1.049 113.524 114.554 0.031 0.000 3.015 247 T HA 0.097 4.447 4.350 -0.000 0.000 0.250 247 T C 0.199 174.911 174.700 0.019 0.000 1.057 247 T CA -0.456 61.650 62.100 0.010 0.000 1.066 247 T CB -0.316 68.552 68.868 -0.000 0.000 0.959 247 T HN 0.092 nan 8.240 nan 0.000 0.488 248 F N 4.032 123.952 119.950 -0.050 0.000 2.612 248 F HA 0.345 4.872 4.527 -0.000 0.000 0.389 248 F C 0.359 176.140 175.800 -0.032 0.000 1.055 248 F CA -0.082 57.904 58.000 -0.024 0.000 1.232 248 F CB 0.263 39.322 39.000 0.098 0.000 1.044 248 F HN 0.040 nan 8.300 nan 0.000 0.560 249 R N 6.479 126.309 120.500 -1.117 0.000 2.686 249 R HA 0.416 4.756 4.340 -0.000 0.000 0.283 249 R C -0.978 174.548 176.300 -1.289 0.000 0.978 249 R CA -1.308 54.197 56.100 -0.991 0.000 0.897 249 R CB 1.859 31.890 30.300 -0.450 0.000 1.192 249 R HN 0.651 nan 8.270 nan 0.000 0.457 250 L N 2.210 122.907 121.223 -0.876 0.000 2.543 250 L HA -0.039 4.301 4.340 -0.000 0.000 0.285 250 L C 1.113 177.800 176.870 -0.306 0.000 1.236 250 L CA 0.505 55.056 54.840 -0.481 0.000 0.871 250 L CB 0.324 42.180 42.059 -0.339 0.000 1.121 250 L HN 0.781 nan 8.230 nan 0.000 0.501 251 S N 2.088 117.685 115.700 -0.172 0.000 2.681 251 S HA 0.404 4.874 4.470 -0.000 0.000 0.270 251 S C 1.013 175.584 174.600 -0.049 0.000 1.209 251 S CA -0.243 57.896 58.200 -0.103 0.000 0.988 251 S CB 1.536 64.705 63.200 -0.050 0.000 1.006 251 S HN 0.673 nan 8.310 nan 0.000 0.558 252 A N 0.388 123.189 122.820 -0.032 0.000 1.902 252 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 252 A C 1.785 179.384 177.584 0.026 0.000 1.181 252 A CA 2.050 54.084 52.037 -0.006 0.000 0.623 252 A CB -1.536 17.459 19.000 -0.007 0.000 0.818 252 A HN 0.996 nan 8.150 nan 0.000 0.443 253 D N -0.168 120.253 120.400 0.036 0.000 2.123 253 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 253 D C 1.339 177.697 176.300 0.098 0.000 0.992 253 D CA 1.608 55.646 54.000 0.063 0.000 0.833 253 D CB -0.115 40.727 40.800 0.071 0.000 0.954 253 D HN 0.399 nan 8.370 nan 0.000 0.455 254 D N -0.258 120.211 120.400 0.114 0.000 2.117 254 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 254 D C 2.259 178.705 176.300 0.242 0.000 0.987 254 D CA 0.713 54.838 54.000 0.208 0.000 0.829 254 D CB -0.134 40.771 40.800 0.175 0.000 0.961 254 D HN 0.398 nan 8.370 nan 0.000 0.460 255 I N 0.495 121.149 120.570 0.141 0.000 2.286 255 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 255 I C 2.638 178.833 176.117 0.130 0.000 1.104 255 I CA 0.516 61.899 61.300 0.139 0.000 1.397 255 I CB -0.093 37.943 38.000 0.060 0.000 1.072 255 I HN -0.116 nan 8.210 nan 0.000 0.417 256 R N 1.148 121.704 120.500 0.094 0.000 2.094 256 R HA -0.182 4.158 4.340 -0.000 0.000 0.239 256 R C 2.271 178.622 176.300 0.085 0.000 1.137 256 R CA 2.061 58.207 56.100 0.076 0.000 0.943 256 R CB -0.659 29.676 30.300 0.058 0.000 0.850 256 R HN 0.402 nan 8.270 nan 0.000 0.433 257 G N 0.236 109.096 108.800 0.101 0.000 2.403 257 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.216 257 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.216 257 G C 1.305 176.260 174.900 0.092 0.000 1.154 257 G CA 0.620 45.768 45.100 0.080 0.000 0.784 257 G HN 0.354 nan 8.290 nan 0.000 0.538 258 I N 0.146 120.818 120.570 0.170 0.000 2.500 258 I HA 0.027 4.197 4.170 -0.000 0.000 0.252 258 I C 2.624 178.873 176.117 0.220 0.000 1.142 258 I CA 0.999 62.426 61.300 0.212 0.000 1.451 258 I CB -0.010 38.192 38.000 0.337 0.000 1.093 258 I HN 0.168 nan 8.210 nan 0.000 0.430 259 Q N -0.573 119.330 119.800 0.171 0.000 2.311 259 Q HA -0.092 4.248 4.340 -0.000 0.000 0.203 259 Q C 2.211 178.260 176.000 0.083 0.000 0.954 259 Q CA 1.360 57.245 55.803 0.136 0.000 0.885 259 Q CB -0.028 28.774 28.738 0.108 0.000 0.963 259 Q HN 0.649 nan 8.270 nan 0.000 0.471 260 S N -0.135 115.599 115.700 0.056 0.000 2.461 260 S HA 0.013 4.483 4.470 -0.000 0.000 0.228 260 S C 1.820 176.392 174.600 -0.046 0.000 1.005 260 S CA 0.323 58.530 58.200 0.012 0.000 0.942 260 S CB -0.146 63.059 63.200 0.009 0.000 0.776 260 S HN 0.270 nan 8.310 nan 0.000 0.514 261 L N -1.420 119.750 121.223 -0.088 0.000 2.179 261 L HA 0.173 4.513 4.340 -0.000 0.000 0.208 261 L C 1.544 178.121 176.870 -0.489 0.000 1.096 261 L CA 1.128 55.766 54.840 -0.336 0.000 0.779 261 L CB -0.328 41.445 42.059 -0.476 0.000 0.922 261 L HN 0.341 nan 8.230 nan 0.000 0.443 262 Y N -0.930 119.411 120.300 0.068 0.000 2.540 262 Y HA 0.407 4.957 4.550 -0.000 0.000 0.257 262 Y C 1.197 177.123 175.900 0.043 0.000 1.090 262 Y CA 0.086 58.231 58.100 0.075 0.000 1.242 262 Y CB 0.877 39.371 38.460 0.056 0.000 1.325 262 Y HN 0.133 nan 8.280 nan 0.000 0.544 263 G N 1.655 110.539 108.800 0.140 0.000 2.795 263 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.664 263 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.664 263 G C -0.995 173.959 174.900 0.089 0.000 1.381 263 G CA -0.448 44.712 45.100 0.099 0.000 0.853 263 G HN 0.227 nan 8.290 nan 0.000 0.545 264 D N 0.073 120.511 120.400 0.064 0.000 2.387 264 D HA 0.618 5.258 4.640 -0.000 0.000 0.251 264 D C -2.430 173.887 176.300 0.030 0.000 1.141 264 D CA -1.810 52.221 54.000 0.052 0.000 0.987 264 D CB -0.248 40.579 40.800 0.045 0.000 1.116 264 D HN 0.406 nan 8.370 nan 0.000 0.491 265 P HA 0.149 nan 4.420 nan 0.000 0.269 265 P C -0.752 176.556 177.300 0.013 0.000 1.209 265 P CA -0.124 62.980 63.100 0.006 0.000 0.776 265 P CB 0.364 32.071 31.700 0.013 0.000 0.876 266 K N 2.477 122.883 120.400 0.011 0.000 2.234 266 K HA 0.258 4.578 4.320 -0.000 0.000 0.277 266 K C 0.175 176.786 176.600 0.019 0.000 1.038 266 K CA -0.314 55.987 56.287 0.022 0.000 0.888 266 K CB 0.557 33.077 32.500 0.034 0.000 1.091 266 K HN 0.462 nan 8.250 nan 0.000 0.467 267 E N 2.287 122.499 120.200 0.020 0.000 2.266 267 E HA 0.585 4.935 4.350 -0.000 0.000 0.268 267 E C -0.929 175.682 176.600 0.018 0.000 0.879 267 E CA -0.990 55.421 56.400 0.018 0.000 0.762 267 E CB 1.971 31.680 29.700 0.015 0.000 1.199 267 E HN 0.431 nan 8.360 nan 0.000 0.422 268 N N 0.000 118.710 118.700 0.017 0.000 1.763 268 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 268 N CA 0.000 53.059 53.050 0.016 0.000 0.885 268 N CB 0.000 38.495 38.487 0.013 0.000 1.341 268 N HN 0.000 nan 8.380 nan 0.000 0.667