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 3f15_1_A DATA FIRST_RESID 106 DATA SEQUENCE GPVWRKHYIT YRINNYTPDM NREDVDYAIR KAFQVWSNVT PLKFSKINTG DATA SEQUENCE MADILVVFAR GAHGDDHAFD GKGGILAHAF GPGSGIGGDA HFDEDEFWTT DATA SEQUENCE HSGGTNLFLT AVHEIGHSLG LGHSSDPKAV MFPTYKYVDI NTFRLSADDI DATA SEQUENCE RGIQSLYG 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 106 G HA2 0.000 nan 3.960 nan 0.000 0.244 106 G HA3 0.000 3.971 3.960 0.018 0.000 0.244 106 G C 0.000 174.821 174.900 -0.131 0.000 0.946 106 G CA 0.000 45.039 45.100 -0.101 0.000 0.502 107 P HA 0.514 nan 4.420 nan 0.000 0.271 107 P C -0.239 176.915 177.300 -0.242 0.000 1.216 107 P CA -0.100 62.881 63.100 -0.197 0.000 0.776 107 P CB 1.356 32.920 31.700 -0.227 0.000 0.881 108 V N -1.356 118.411 119.914 -0.246 0.000 3.102 108 V HA 0.564 4.695 4.120 0.018 0.000 0.312 108 V C -0.847 175.154 176.094 -0.155 0.000 1.135 108 V CA -1.459 60.710 62.300 -0.217 0.000 1.022 108 V CB 1.486 33.119 31.823 -0.316 0.000 1.056 108 V HN 0.501 nan 8.190 nan 0.000 0.436 109 W N 1.167 122.606 121.300 0.231 0.000 2.253 109 W HA 0.578 5.249 4.660 0.017 0.000 0.322 109 W C 1.094 177.693 176.519 0.132 0.000 1.342 109 W CA -0.390 57.057 57.345 0.171 0.000 1.218 109 W CB 0.635 30.198 29.460 0.172 0.000 1.205 109 W HN 0.507 nan 8.180 nan 0.000 0.551 110 R N 2.896 123.552 120.500 0.261 0.000 2.702 110 R HA 0.125 4.475 4.340 0.018 0.000 0.314 110 R C -0.250 176.063 176.300 0.022 0.000 1.152 110 R CA -0.198 55.962 56.100 0.101 0.000 1.097 110 R CB -0.211 30.119 30.300 0.050 0.000 1.343 110 R HN 0.405 nan 8.270 nan 0.000 0.575 111 K N -1.766 118.647 120.400 0.021 0.000 2.556 111 K HA 0.299 4.629 4.320 0.018 0.000 0.274 111 K C -0.414 176.079 176.600 -0.179 0.000 0.966 111 K CA -0.988 55.234 56.287 -0.108 0.000 0.865 111 K CB 1.202 33.720 32.500 0.031 0.000 1.444 111 K HN -0.130 nan 8.250 nan 0.000 0.433 112 H N 0.039 119.088 119.070 -0.035 0.000 2.553 112 H HA 0.111 4.678 4.556 0.018 0.000 0.276 112 H C -0.264 174.822 175.328 -0.403 0.000 0.979 112 H CA 0.534 56.440 56.048 -0.236 0.000 1.268 112 H CB 0.153 29.724 29.762 -0.318 0.000 1.450 112 H HN 0.431 nan 8.280 nan 0.000 0.527 113 Y N 1.558 121.824 120.300 -0.058 0.000 2.367 113 Y HA 0.250 4.811 4.550 0.018 0.000 0.342 113 Y C 0.179 175.960 175.900 -0.198 0.000 0.979 113 Y CA -0.462 57.558 58.100 -0.133 0.000 1.161 113 Y CB 0.914 39.327 38.460 -0.079 0.000 1.155 113 Y HN -0.093 nan 8.280 nan 0.000 0.503 114 I N 3.494 123.969 120.570 -0.160 0.000 2.433 114 I HA 0.297 4.478 4.170 0.018 0.000 0.292 114 I C 0.148 176.216 176.117 -0.082 0.000 1.001 114 I CA -0.826 60.336 61.300 -0.230 0.000 1.119 114 I CB 1.753 39.557 38.000 -0.328 0.000 1.289 114 I HN 0.520 nan 8.210 nan 0.000 0.438 115 T N 3.621 118.106 114.554 -0.114 0.000 2.895 115 T HA 0.758 5.119 4.350 0.018 0.000 0.283 115 T C -0.658 174.021 174.700 -0.035 0.000 1.014 115 T CA -0.542 61.506 62.100 -0.087 0.000 1.037 115 T CB 1.767 70.575 68.868 -0.101 0.000 1.006 115 T HN 0.500 nan 8.240 nan 0.000 0.468 116 Y N -0.302 119.884 120.300 -0.189 0.000 2.605 116 Y HA 0.840 5.402 4.550 0.020 0.000 0.343 116 Y C -0.595 175.265 175.900 -0.066 0.000 1.036 116 Y CA -1.607 56.408 58.100 -0.143 0.000 1.065 116 Y CB 1.805 40.105 38.460 -0.266 0.000 1.288 116 Y HN 0.970 nan 8.280 nan 0.000 0.481 117 R N 2.623 123.198 120.500 0.125 0.000 2.604 117 R HA 0.595 4.946 4.340 0.018 0.000 0.281 117 R C -2.093 174.282 176.300 0.125 0.000 1.020 117 R CA -0.750 55.372 56.100 0.038 0.000 0.899 117 R CB 1.679 31.987 30.300 0.013 0.000 1.205 117 R HN 0.956 nan 8.270 nan 0.000 0.450 118 I N 4.455 125.068 120.570 0.072 0.000 2.301 118 I HA 0.065 4.246 4.170 0.018 0.000 0.292 118 I C 1.044 177.135 176.117 -0.044 0.000 1.046 118 I CA -0.310 60.974 61.300 -0.027 0.000 1.282 118 I CB 1.293 39.171 38.000 -0.204 0.000 1.409 118 I HN 0.756 nan 8.210 nan 0.000 0.484 119 N N 5.585 124.282 118.700 -0.004 0.000 2.142 119 N HA -0.133 4.618 4.740 0.018 0.000 0.186 119 N C 0.110 175.648 175.510 0.047 0.000 1.023 119 N CA 1.207 54.278 53.050 0.036 0.000 0.852 119 N CB 0.285 38.803 38.487 0.051 0.000 0.998 119 N HN 0.802 nan 8.380 nan 0.000 0.424 120 N N -2.340 116.366 118.700 0.011 0.000 3.046 120 N HA 0.055 4.806 4.740 0.018 0.000 0.243 120 N C -1.933 173.562 175.510 -0.025 0.000 1.452 120 N CA -0.573 52.526 53.050 0.081 0.000 0.882 120 N CB 0.425 38.990 38.487 0.130 0.000 1.425 120 N HN -0.045 nan 8.380 nan 0.000 0.517 121 Y N -0.175 120.138 120.300 0.021 0.000 2.364 121 Y HA 0.351 4.914 4.550 0.021 0.000 0.340 121 Y C 0.945 176.599 175.900 -0.411 0.000 0.975 121 Y CA -0.595 57.395 58.100 -0.184 0.000 1.089 121 Y CB 2.043 40.432 38.460 -0.119 0.000 1.192 121 Y HN 0.592 nan 8.280 nan 0.000 0.454 122 T N 5.491 119.502 114.554 -0.905 0.000 2.928 122 T HA 0.047 4.407 4.350 0.018 0.000 0.305 122 T C -1.360 173.184 174.700 -0.260 0.000 1.035 122 T CA -1.188 60.495 62.100 -0.695 0.000 1.145 122 T CB 0.574 68.828 68.868 -1.024 0.000 0.963 122 T HN 0.521 nan 8.240 nan 0.000 0.545 123 P HA 0.076 nan 4.420 nan 0.000 0.242 123 P C 0.412 177.714 177.300 0.002 0.000 1.197 123 P CA 0.362 63.447 63.100 -0.025 0.000 0.765 123 P CB 0.275 31.988 31.700 0.022 0.000 0.936 124 D N -0.441 119.937 120.400 -0.037 0.000 2.269 124 D HA 0.023 4.674 4.640 0.018 0.000 0.208 124 D C 1.128 177.334 176.300 -0.156 0.000 0.963 124 D CA 1.122 55.074 54.000 -0.080 0.000 0.864 124 D CB -0.042 40.546 40.800 -0.353 0.000 0.936 124 D HN 0.303 nan 8.370 nan 0.000 0.505 125 M N -0.016 119.509 119.600 -0.125 0.000 2.690 125 M HA 0.250 4.741 4.480 0.018 0.000 0.302 125 M C -0.473 175.802 176.300 -0.041 0.000 1.234 125 M CA -0.928 54.320 55.300 -0.087 0.000 0.853 125 M CB 2.096 34.636 32.600 -0.100 0.000 1.748 125 M HN -0.343 nan 8.290 nan 0.000 0.469 126 N N 1.502 120.192 118.700 -0.015 0.000 2.492 126 N HA 0.092 4.843 4.740 0.018 0.000 0.260 126 N C 0.593 176.088 175.510 -0.025 0.000 1.215 126 N CA 0.005 53.043 53.050 -0.019 0.000 0.923 126 N CB 0.829 39.314 38.487 -0.004 0.000 1.092 126 N HN 0.511 nan 8.380 nan 0.000 0.448 127 R N 2.107 122.555 120.500 -0.087 0.000 2.096 127 R HA -0.204 4.146 4.340 0.018 0.000 0.240 127 R C 1.744 178.030 176.300 -0.024 0.000 1.139 127 R CA 1.556 57.553 56.100 -0.171 0.000 0.952 127 R CB -0.576 29.495 30.300 -0.382 0.000 0.854 127 R HN 0.785 nan 8.270 nan 0.000 0.436 128 E N 0.658 120.847 120.200 -0.018 0.000 2.160 128 E HA -0.194 4.167 4.350 0.018 0.000 0.195 128 E C 0.827 177.491 176.600 0.107 0.000 0.991 128 E CA 1.471 57.894 56.400 0.039 0.000 0.810 128 E CB -0.167 29.533 29.700 0.000 0.000 0.742 128 E HN 0.222 nan 8.360 nan 0.000 0.466 129 D N 0.859 121.312 120.400 0.090 0.000 2.194 129 D HA -0.052 4.598 4.640 0.018 0.000 0.204 129 D C 2.190 178.580 176.300 0.149 0.000 0.964 129 D CA 0.752 54.829 54.000 0.127 0.000 0.846 129 D CB 0.052 40.899 40.800 0.079 0.000 0.962 129 D HN 0.114 nan 8.370 nan 0.000 0.490 130 V N 1.583 121.581 119.914 0.139 0.000 2.261 130 V HA -0.222 3.909 4.120 0.018 0.000 0.246 130 V C 1.923 178.134 176.094 0.196 0.000 1.047 130 V CA 1.705 64.094 62.300 0.149 0.000 1.015 130 V CB -0.427 31.530 31.823 0.223 0.000 0.642 130 V HN 0.054 nan 8.190 nan 0.000 0.446 131 D N -1.022 119.552 120.400 0.290 0.000 2.116 131 D HA -0.241 4.410 4.640 0.018 0.000 0.193 131 D C 1.940 178.402 176.300 0.269 0.000 0.998 131 D CA 1.926 56.101 54.000 0.292 0.000 0.836 131 D CB -0.354 40.613 40.800 0.278 0.000 0.951 131 D HN 0.608 nan 8.370 nan 0.000 0.449 132 Y N 1.031 121.402 120.300 0.118 0.000 2.200 132 Y HA -0.152 4.410 4.550 0.020 0.000 0.290 132 Y C 2.344 178.302 175.900 0.095 0.000 1.137 132 Y CA 1.579 59.736 58.100 0.094 0.000 1.163 132 Y CB -0.070 38.424 38.460 0.055 0.000 0.988 132 Y HN -0.043 nan 8.280 nan 0.000 0.518 133 A N 0.576 123.439 122.820 0.073 0.000 1.883 133 A HA -0.216 4.114 4.320 0.018 0.000 0.217 133 A C 2.056 179.651 177.584 0.018 0.000 1.186 133 A CA 2.015 54.078 52.037 0.043 0.000 0.624 133 A CB -0.932 18.115 19.000 0.079 0.000 0.822 133 A HN 0.502 nan 8.150 nan 0.000 0.444 134 I N -0.434 120.128 120.570 -0.014 0.000 2.252 134 I HA -0.185 3.996 4.170 0.018 0.000 0.245 134 I C 2.530 178.650 176.117 0.004 0.000 1.102 134 I CA 1.745 62.997 61.300 -0.080 0.000 1.385 134 I CB -1.315 36.670 38.000 -0.026 0.000 1.064 134 I HN 0.468 nan 8.210 nan 0.000 0.414 135 R N 1.474 122.035 120.500 0.102 0.000 2.080 135 R HA -0.192 4.159 4.340 0.018 0.000 0.236 135 R C 2.309 178.641 176.300 0.054 0.000 1.137 135 R CA 1.650 57.845 56.100 0.158 0.000 0.943 135 R CB -0.072 30.332 30.300 0.174 0.000 0.846 135 R HN 0.251 nan 8.270 nan 0.000 0.431 136 K N -0.252 120.076 120.400 -0.119 0.000 2.103 136 K HA -0.126 4.204 4.320 0.018 0.000 0.207 136 K C 2.066 178.767 176.600 0.169 0.000 1.048 136 K CA 1.394 57.627 56.287 -0.090 0.000 0.930 136 K CB -0.126 32.150 32.500 -0.372 0.000 0.716 136 K HN 0.282 nan 8.250 nan 0.000 0.444 137 A N 0.664 123.542 122.820 0.097 0.000 1.898 137 A HA -0.114 4.217 4.320 0.018 0.000 0.216 137 A C 1.926 179.347 177.584 -0.273 0.000 1.181 137 A CA 1.101 53.003 52.037 -0.224 0.000 0.620 137 A CB -0.668 18.051 19.000 -0.467 0.000 0.819 137 A HN 0.196 nan 8.150 nan 0.000 0.442 138 F N 0.193 120.010 119.950 -0.221 0.000 2.134 138 F HA -0.230 4.310 4.527 0.021 0.000 0.299 138 F C 2.788 178.581 175.800 -0.012 0.000 1.097 138 F CA 1.883 59.679 58.000 -0.340 0.000 1.264 138 F CB -0.312 38.325 39.000 -0.605 0.000 1.001 138 F HN 0.277 nan 8.300 nan 0.000 0.479 139 Q N -0.217 119.713 119.800 0.216 0.000 2.135 139 Q HA -0.187 4.163 4.340 0.018 0.000 0.204 139 Q C 2.365 178.442 176.000 0.129 0.000 0.981 139 Q CA 1.641 57.566 55.803 0.203 0.000 0.856 139 Q CB -0.500 28.318 28.738 0.133 0.000 0.902 139 Q HN 0.280 nan 8.270 nan 0.000 0.425 140 V N -0.308 119.614 119.914 0.013 0.000 2.324 140 V HA -0.284 3.847 4.120 0.018 0.000 0.250 140 V C 1.567 177.532 176.094 -0.215 0.000 1.060 140 V CA 2.115 64.318 62.300 -0.163 0.000 1.042 140 V CB -0.569 31.026 31.823 -0.380 0.000 0.650 140 V HN 0.493 nan 8.190 nan 0.000 0.450 141 W N 0.133 121.508 121.300 0.124 0.000 2.494 141 W HA -0.068 4.603 4.660 0.018 0.000 0.286 141 W C 2.851 179.510 176.519 0.233 0.000 1.218 141 W CA 0.914 58.359 57.345 0.165 0.000 1.313 141 W CB -0.593 28.955 29.460 0.146 0.000 1.105 141 W HN 0.289 nan 8.180 nan 0.000 0.561 142 S N 0.344 116.369 115.700 0.542 0.000 2.442 142 S HA -0.192 4.289 4.470 0.018 0.000 0.236 142 S C 1.512 176.215 174.600 0.171 0.000 1.007 142 S CA 1.280 59.673 58.200 0.321 0.000 0.965 142 S CB -0.675 62.718 63.200 0.322 0.000 0.773 142 S HN 0.211 nan 8.310 nan 0.000 0.504 143 N N 1.753 120.547 118.700 0.156 0.000 2.289 143 N HA -0.044 4.707 4.740 0.018 0.000 0.184 143 N C 1.390 176.948 175.510 0.080 0.000 1.016 143 N CA 1.532 54.634 53.050 0.088 0.000 0.872 143 N CB -0.176 38.342 38.487 0.052 0.000 0.973 143 N HN 0.694 nan 8.380 nan 0.000 0.433 144 V N -3.737 116.252 119.914 0.124 0.000 3.252 144 V HA 0.394 4.525 4.120 0.018 0.000 0.320 144 V C 0.288 176.476 176.094 0.157 0.000 1.459 144 V CA -0.063 62.313 62.300 0.127 0.000 1.095 144 V CB -0.030 31.875 31.823 0.137 0.000 0.997 144 V HN 0.161 nan 8.190 nan 0.000 0.469 145 T N -3.468 111.167 114.554 0.136 0.000 2.812 145 T HA 0.654 5.015 4.350 0.018 0.000 0.294 145 T C -2.806 171.901 174.700 0.012 0.000 1.159 145 T CA -1.082 61.083 62.100 0.108 0.000 1.008 145 T CB 1.608 70.534 68.868 0.097 0.000 1.289 145 T HN -0.003 nan 8.240 nan 0.000 0.514 146 P HA 0.331 nan 4.420 nan 0.000 0.249 146 P C -0.028 177.128 177.300 -0.240 0.000 1.229 146 P CA -0.172 62.830 63.100 -0.164 0.000 0.788 146 P CB -0.155 31.394 31.700 -0.252 0.000 1.072 147 L N 0.252 121.331 121.223 -0.239 0.000 2.426 147 L HA 0.175 4.526 4.340 0.018 0.000 0.271 147 L C 0.887 177.411 176.870 -0.576 0.000 1.169 147 L CA 0.133 54.693 54.840 -0.468 0.000 0.836 147 L CB 0.288 41.945 42.059 -0.670 0.000 1.112 147 L HN -0.188 nan 8.230 nan 0.000 0.465 148 K N 3.115 123.111 120.400 -0.673 0.000 2.345 148 K HA 0.543 4.874 4.320 0.018 0.000 0.255 148 K C -1.189 175.074 176.600 -0.562 0.000 0.934 148 K CA -0.474 55.513 56.287 -0.499 0.000 0.801 148 K CB 2.071 34.362 32.500 -0.347 0.000 1.137 148 K HN 0.174 nan 8.250 nan 0.000 0.424 149 F N 0.278 120.216 119.950 -0.020 0.000 2.482 149 F HA 0.391 4.929 4.527 0.020 0.000 0.331 149 F C 0.345 176.132 175.800 -0.022 0.000 1.115 149 F CA -0.553 57.403 58.000 -0.074 0.000 0.955 149 F CB 2.090 40.974 39.000 -0.193 0.000 1.136 149 F HN 0.199 nan 8.300 nan 0.000 0.452 150 S N 2.055 117.807 115.700 0.087 0.000 2.538 150 S HA 0.383 4.863 4.470 0.018 0.000 0.288 150 S C -0.848 173.487 174.600 -0.440 0.000 1.108 150 S CA -1.065 57.084 58.200 -0.084 0.000 0.971 150 S CB 1.896 65.063 63.200 -0.055 0.000 1.041 150 S HN 0.556 nan 8.310 nan 0.000 0.483 151 K N 3.665 123.683 120.400 -0.637 0.000 2.258 151 K HA 0.487 4.818 4.320 0.018 0.000 0.284 151 K C -0.390 175.959 176.600 -0.419 0.000 1.051 151 K CA -0.459 55.260 56.287 -0.947 0.000 0.923 151 K CB 0.190 32.252 32.500 -0.729 0.000 1.046 151 K HN 0.725 nan 8.250 nan 0.000 0.474 152 I N 1.103 121.465 120.570 -0.346 0.000 2.648 152 I HA 0.345 4.526 4.170 0.018 0.000 0.304 152 I C -0.348 175.701 176.117 -0.114 0.000 1.009 152 I CA -0.784 60.412 61.300 -0.174 0.000 1.114 152 I CB 2.127 40.050 38.000 -0.129 0.000 1.293 152 I HN 0.655 nan 8.210 nan 0.000 0.449 153 N N 1.248 119.911 118.700 -0.061 0.000 2.254 153 N HA 0.132 4.882 4.740 0.018 0.000 0.190 153 N C -0.272 175.236 175.510 -0.003 0.000 1.107 153 N CA 0.110 53.148 53.050 -0.019 0.000 0.869 153 N CB 0.746 39.229 38.487 -0.006 0.000 0.983 153 N HN 0.725 nan 8.380 nan 0.000 0.487 154 T N -0.802 113.744 114.554 -0.014 0.000 2.885 154 T HA 0.548 4.909 4.350 0.018 0.000 0.322 154 T C -0.528 174.167 174.700 -0.008 0.000 1.387 154 T CA 0.220 62.319 62.100 -0.003 0.000 1.041 154 T CB 1.222 70.090 68.868 -0.001 0.000 1.287 154 T HN 0.331 nan 8.240 nan 0.000 0.491 155 G N 2.307 111.108 108.800 0.002 0.000 2.725 155 G HA2 -0.137 3.834 3.960 0.018 0.000 0.220 155 G HA3 -0.137 3.834 3.960 0.018 0.000 0.220 155 G C -0.240 174.664 174.900 0.006 0.000 1.357 155 G CA -0.064 45.037 45.100 0.002 0.000 0.866 155 G HN 0.919 nan 8.290 nan 0.000 0.548 156 M N 1.208 120.812 119.600 0.008 0.000 2.146 156 M HA 0.581 5.072 4.480 0.018 0.000 0.352 156 M C 0.681 176.987 176.300 0.011 0.000 1.343 156 M CA 0.174 55.485 55.300 0.018 0.000 1.115 156 M CB 0.301 32.915 32.600 0.024 0.000 1.657 156 M HN 1.428 nan 8.290 nan 0.000 0.471 157 A N 3.888 126.721 122.820 0.021 0.000 2.281 157 A HA 0.367 4.698 4.320 0.018 0.000 0.329 157 A C 0.393 177.994 177.584 0.028 0.000 1.122 157 A CA -0.758 51.284 52.037 0.008 0.000 0.850 157 A CB 0.621 19.632 19.000 0.017 0.000 1.207 157 A HN 0.897 nan 8.150 nan 0.000 0.495 158 D N 0.044 120.424 120.400 -0.032 0.000 2.097 158 D HA -0.048 4.603 4.640 0.018 0.000 0.195 158 D C 0.191 176.542 176.300 0.085 0.000 0.989 158 D CA 1.782 55.736 54.000 -0.078 0.000 0.827 158 D CB 0.009 40.492 40.800 -0.528 0.000 0.966 158 D HN 0.488 nan 8.370 nan 0.000 0.456 159 I N 1.398 122.025 120.570 0.095 0.000 2.382 159 I HA 0.154 4.334 4.170 0.018 0.000 0.285 159 I C -0.789 175.456 176.117 0.214 0.000 1.007 159 I CA -0.830 60.597 61.300 0.211 0.000 1.142 159 I CB 2.155 40.322 38.000 0.280 0.000 1.289 159 I HN -0.173 nan 8.210 nan 0.000 0.453 160 L N 8.414 129.752 121.223 0.191 0.000 2.275 160 L HA 0.471 4.822 4.340 0.018 0.000 0.288 160 L C -0.481 176.504 176.870 0.192 0.000 1.046 160 L CA -0.211 54.734 54.840 0.175 0.000 0.805 160 L CB 1.442 43.591 42.059 0.149 0.000 1.193 160 L HN 0.274 nan 8.230 nan 0.000 0.426 161 V N 6.345 126.358 119.914 0.164 0.000 2.383 161 V HA 0.474 4.605 4.120 0.018 0.000 0.275 161 V C -0.245 175.867 176.094 0.029 0.000 1.036 161 V CA -0.453 61.914 62.300 0.112 0.000 0.889 161 V CB 1.435 33.293 31.823 0.059 0.000 0.985 161 V HN 0.548 nan 8.190 nan 0.000 0.459 162 V N 5.693 125.619 119.914 0.020 0.000 2.656 162 V HA 0.547 4.678 4.120 0.018 0.000 0.307 162 V C -0.763 175.217 176.094 -0.190 0.000 1.051 162 V CA -0.672 61.602 62.300 -0.044 0.000 0.893 162 V CB 1.950 33.703 31.823 -0.117 0.000 0.999 162 V HN 0.641 nan 8.190 nan 0.000 0.426 163 F N 2.813 122.755 119.950 -0.013 0.000 2.436 163 F HA 0.857 5.400 4.527 0.025 0.000 0.340 163 F C 0.477 176.285 175.800 0.014 0.000 1.113 163 F CA -0.212 57.788 58.000 0.001 0.000 1.022 163 F CB 1.897 40.865 39.000 -0.054 0.000 1.128 163 F HN 0.664 nan 8.300 nan 0.000 0.466 164 A N 3.661 126.594 122.820 0.189 0.000 2.612 164 A HA 0.879 5.210 4.320 0.018 0.000 0.293 164 A C -1.251 176.472 177.584 0.232 0.000 1.075 164 A CA -1.138 50.982 52.037 0.138 0.000 0.680 164 A CB 1.853 20.823 19.000 -0.050 0.000 1.279 164 A HN 0.822 nan 8.150 nan 0.000 0.411 165 R N 0.555 121.211 120.500 0.260 0.000 2.854 165 R HA 0.820 5.170 4.340 0.018 0.000 0.271 165 R C 0.685 177.213 176.300 0.380 0.000 0.996 165 R CA -0.164 56.128 56.100 0.319 0.000 0.961 165 R CB 1.058 31.481 30.300 0.205 0.000 1.182 165 R HN 2.413 nan 8.270 nan 0.000 0.479 166 G N 1.152 110.197 108.800 0.407 0.000 2.614 166 G HA2 -0.316 3.654 3.960 0.018 0.000 0.303 166 G HA3 -0.316 3.654 3.960 0.018 0.000 0.303 166 G C -0.049 175.055 174.900 0.340 0.000 1.270 166 G CA 0.192 45.483 45.100 0.318 0.000 0.988 166 G HN 1.083 nan 8.290 nan 0.000 0.551 167 A N 1.275 124.208 122.820 0.188 0.000 2.454 167 A HA 0.581 4.911 4.320 0.018 0.000 0.260 167 A C 0.767 178.434 177.584 0.139 0.000 1.106 167 A CA 1.010 53.094 52.037 0.079 0.000 0.780 167 A CB -0.148 18.868 19.000 0.027 0.000 1.044 167 A HN 1.810 nan 8.150 nan 0.000 0.498 168 H N 1.696 120.791 119.070 0.042 0.000 2.904 168 H HA 0.375 4.936 4.556 0.007 0.000 0.242 168 H C 0.645 175.996 175.328 0.039 0.000 1.193 168 H CA 0.242 56.318 56.048 0.046 0.000 0.946 168 H CB -0.332 29.464 29.762 0.058 0.000 2.135 168 H HN 1.545 nan 8.280 nan 0.000 0.652 169 G N 2.546 111.288 108.800 -0.097 0.000 2.144 169 G HA2 -0.283 3.687 3.960 0.018 0.000 0.218 169 G HA3 -0.283 3.687 3.960 0.018 0.000 0.218 169 G C 0.249 175.131 174.900 -0.030 0.000 0.988 169 G CA 0.439 45.520 45.100 -0.031 0.000 0.659 169 G HN 0.595 nan 8.290 nan 0.000 0.522 170 D N -0.816 119.532 120.400 -0.086 0.000 2.520 170 D HA 0.327 4.978 4.640 0.018 0.000 0.223 170 D C 0.695 177.056 176.300 0.101 0.000 1.186 170 D CA 0.631 54.671 54.000 0.066 0.000 0.821 170 D CB 0.056 41.034 40.800 0.296 0.000 1.072 170 D HN 0.172 nan 8.370 nan 0.000 0.518 171 D N -0.221 120.142 120.400 -0.061 0.000 3.077 171 D HA -0.190 4.461 4.640 0.018 0.000 0.212 171 D C -0.801 175.309 176.300 -0.317 0.000 1.125 171 D CA 0.816 54.731 54.000 -0.142 0.000 0.970 171 D CB -1.574 39.156 40.800 -0.118 0.000 1.110 171 D HN 0.559 nan 8.370 nan 0.000 0.419 172 H N -0.730 118.178 119.070 -0.269 0.000 2.317 172 H HA 0.611 5.137 4.556 -0.051 0.000 0.231 172 H C 0.473 175.521 175.328 -0.467 0.000 1.442 172 H CA -0.046 55.755 56.048 -0.412 0.000 1.336 172 H CB 0.180 29.508 29.762 -0.724 0.000 1.533 172 H HN 0.240 nan 8.280 nan 0.000 0.522 173 A N 1.807 124.484 122.820 -0.239 0.000 2.531 173 A HA 0.194 4.525 4.320 0.018 0.000 0.236 173 A C -0.018 177.563 177.584 -0.007 0.000 1.062 173 A CA 0.174 52.133 52.037 -0.130 0.000 0.760 173 A CB -0.038 18.937 19.000 -0.042 0.000 0.995 173 A HN 0.455 nan 8.150 nan 0.000 0.501 174 F N 0.208 120.315 119.950 0.262 0.000 2.368 174 F HA 0.306 4.834 4.527 0.002 0.000 0.315 174 F C 1.105 176.978 175.800 0.122 0.000 1.145 174 F CA -0.148 57.971 58.000 0.199 0.000 1.095 174 F CB 1.200 40.329 39.000 0.216 0.000 1.286 174 F HN 0.708 nan 8.300 nan 0.000 0.530 175 D N -0.337 120.260 120.400 0.329 0.000 2.571 175 D HA 0.345 4.996 4.640 0.018 0.000 0.239 175 D C 0.479 176.850 176.300 0.118 0.000 1.267 175 D CA 0.097 54.201 54.000 0.174 0.000 0.823 175 D CB 0.151 41.031 40.800 0.133 0.000 1.056 175 D HN 0.775 nan 8.370 nan 0.000 0.494 176 G N 0.981 109.855 108.800 0.124 0.000 2.741 176 G HA2 -0.268 3.703 3.960 0.018 0.000 0.222 176 G HA3 -0.268 3.703 3.960 0.018 0.000 0.222 176 G C -0.458 174.453 174.900 0.018 0.000 1.364 176 G CA -0.516 44.624 45.100 0.066 0.000 0.866 176 G HN 0.478 nan 8.290 nan 0.000 0.555 177 K N 0.791 121.186 120.400 -0.008 0.000 2.484 177 K HA 0.469 4.800 4.320 0.018 0.000 0.280 177 K C 1.134 177.704 176.600 -0.050 0.000 1.013 177 K CA 1.423 57.679 56.287 -0.051 0.000 1.029 177 K CB -0.208 32.262 32.500 -0.049 0.000 0.902 177 K HN 2.511 nan 8.250 nan 0.000 0.481 178 G N 2.237 110.985 108.800 -0.088 0.000 2.698 178 G HA2 0.073 4.044 3.960 0.018 0.000 0.225 178 G HA3 0.073 4.044 3.960 0.018 0.000 0.225 178 G C 0.457 175.334 174.900 -0.039 0.000 1.345 178 G CA -0.432 44.626 45.100 -0.070 0.000 0.871 178 G HN 1.312 nan 8.290 nan 0.000 0.540 179 G N -0.700 108.090 108.800 -0.017 0.000 2.596 179 G HA2 -0.152 3.819 3.960 0.018 0.000 0.304 179 G HA3 -0.152 3.819 3.960 0.018 0.000 0.304 179 G C 0.724 175.634 174.900 0.017 0.000 1.189 179 G CA 0.787 45.893 45.100 0.010 0.000 0.986 179 G HN 1.794 nan 8.290 nan 0.000 0.548 180 I N 2.452 123.063 120.570 0.067 0.000 2.587 180 I HA 0.154 4.335 4.170 0.018 0.000 0.284 180 I C 1.620 177.773 176.117 0.060 0.000 1.134 180 I CA 0.017 61.388 61.300 0.119 0.000 1.410 180 I CB 0.663 38.813 38.000 0.250 0.000 1.392 180 I HN 0.401 nan 8.210 nan 0.000 0.545 181 L N 6.521 127.757 121.223 0.022 0.000 2.408 181 L HA 0.425 4.776 4.340 0.018 0.000 0.215 181 L C 0.811 177.706 176.870 0.042 0.000 1.081 181 L CA 0.164 54.990 54.840 -0.025 0.000 0.840 181 L CB -0.178 41.853 42.059 -0.046 0.000 1.002 181 L HN 0.748 nan 8.230 nan 0.000 0.468 182 A N -0.728 122.145 122.820 0.089 0.000 2.597 182 A HA 0.624 4.955 4.320 0.018 0.000 0.292 182 A C -1.649 176.040 177.584 0.175 0.000 1.057 182 A CA -0.538 51.502 52.037 0.004 0.000 0.674 182 A CB 0.935 19.726 19.000 -0.349 0.000 1.278 182 A HN 0.396 nan 8.150 nan 0.000 0.416 183 H N -1.183 117.865 119.070 -0.037 0.000 3.017 183 H HA 0.938 5.512 4.556 0.030 0.000 0.346 183 H C -0.780 174.292 175.328 -0.427 0.000 1.286 183 H CA -0.389 55.536 56.048 -0.205 0.000 1.120 183 H CB 1.544 31.162 29.762 -0.240 0.000 1.860 183 H HN 1.740 nan 8.280 nan 0.000 0.542 184 A N 1.185 123.659 122.820 -0.578 0.000 2.587 184 A HA 0.635 4.965 4.320 0.018 0.000 0.293 184 A C -1.922 175.251 177.584 -0.685 0.000 1.087 184 A CA -0.867 50.808 52.037 -0.605 0.000 0.692 184 A CB 1.155 20.002 19.000 -0.255 0.000 1.291 184 A HN 0.454 nan 8.150 nan 0.000 0.407 185 F N 0.869 120.668 119.950 -0.252 0.000 2.443 185 F HA 0.568 5.140 4.527 0.076 0.000 0.335 185 F C 1.303 177.026 175.800 -0.128 0.000 1.104 185 F CA -0.014 57.870 58.000 -0.195 0.000 1.013 185 F CB 1.831 40.723 39.000 -0.180 0.000 1.136 185 F HN 0.791 nan 8.300 nan 0.000 0.470 186 G N 2.220 111.024 108.800 0.006 0.000 2.664 186 G HA2 0.311 4.281 3.960 0.018 0.000 0.242 186 G HA3 0.311 4.281 3.960 0.018 0.000 0.242 186 G C -2.725 172.084 174.900 -0.152 0.000 1.225 186 G CA -1.164 43.892 45.100 -0.072 0.000 0.849 186 G HN 0.326 nan 8.290 nan 0.000 0.581 187 P HA 0.342 nan 4.420 nan 0.000 0.265 187 P C 0.540 177.441 177.300 -0.664 0.000 1.187 187 P CA 0.989 63.505 63.100 -0.973 0.000 0.766 187 P CB 0.977 31.820 31.700 -1.427 0.000 0.820 188 G N 0.658 109.066 108.800 -0.652 0.000 2.320 188 G HA2 0.366 4.336 3.960 0.018 0.000 0.297 188 G HA3 0.366 4.336 3.960 0.018 0.000 0.297 188 G C -0.779 174.085 174.900 -0.060 0.000 1.344 188 G CA -0.365 44.569 45.100 -0.275 0.000 0.851 188 G HN 0.539 nan 8.290 nan 0.000 0.567 189 S N -0.569 115.126 115.700 -0.009 0.000 2.608 189 S HA 0.722 5.202 4.470 0.018 0.000 0.261 189 S C 1.515 176.127 174.600 0.022 0.000 1.314 189 S CA 1.010 59.240 58.200 0.049 0.000 0.992 189 S CB 0.994 64.211 63.200 0.028 0.000 0.935 189 S HN 2.841 nan 8.310 nan 0.000 0.564 190 G N 1.416 110.236 108.800 0.033 0.000 2.561 190 G HA2 -0.334 3.637 3.960 0.018 0.000 0.289 190 G HA3 -0.334 3.637 3.960 0.018 0.000 0.289 190 G C 0.564 175.455 174.900 -0.015 0.000 1.169 190 G CA 0.684 45.781 45.100 -0.004 0.000 0.980 190 G HN 1.727 nan 8.290 nan 0.000 0.550 191 I N 1.616 122.118 120.570 -0.114 0.000 3.176 191 I HA 0.445 4.626 4.170 0.018 0.000 0.275 191 I C 1.751 177.751 176.117 -0.196 0.000 1.298 191 I CA 0.701 61.870 61.300 -0.218 0.000 1.445 191 I CB -1.092 36.607 38.000 -0.503 0.000 1.075 191 I HN 0.979 nan 8.210 nan 0.000 0.482 192 G N 0.876 109.622 108.800 -0.090 0.000 2.321 192 G HA2 0.328 4.299 3.960 0.018 0.000 0.237 192 G HA3 0.328 4.299 3.960 0.018 0.000 0.237 192 G C 1.108 176.126 174.900 0.196 0.000 1.282 192 G CA 0.211 45.319 45.100 0.014 0.000 0.886 192 G HN 1.031 nan 8.290 nan 0.000 0.528 193 G N 2.066 111.018 108.800 0.252 0.000 2.253 193 G HA2 -0.265 3.705 3.960 0.018 0.000 0.251 193 G HA3 -0.265 3.705 3.960 0.018 0.000 0.251 193 G C 0.271 175.338 174.900 0.278 0.000 0.998 193 G CA 0.429 45.787 45.100 0.430 0.000 0.621 193 G HN 0.817 nan 8.290 nan 0.000 0.524 194 D N 1.249 121.780 120.400 0.219 0.000 2.382 194 D HA 0.596 5.247 4.640 0.018 0.000 0.245 194 D C 0.487 176.785 176.300 -0.004 0.000 1.120 194 D CA 1.053 55.142 54.000 0.149 0.000 0.890 194 D CB 1.392 42.277 40.800 0.142 0.000 1.201 194 D HN 0.851 nan 8.370 nan 0.000 0.433 195 A N 2.678 125.484 122.820 -0.024 0.000 2.319 195 A HA 0.464 4.794 4.320 0.018 0.000 0.310 195 A C -0.932 176.554 177.584 -0.164 0.000 1.152 195 A CA -0.630 51.270 52.037 -0.228 0.000 0.783 195 A CB 0.567 19.489 19.000 -0.129 0.000 1.184 195 A HN 0.668 nan 8.150 nan 0.000 0.474 196 H N 1.016 119.741 119.070 -0.575 0.000 2.489 196 H HA 0.540 5.109 4.556 0.021 0.000 0.343 196 H C -1.545 173.470 175.328 -0.520 0.000 1.086 196 H CA -0.449 55.369 56.048 -0.384 0.000 1.198 196 H CB 1.783 31.379 29.762 -0.277 0.000 1.490 196 H HN 0.599 nan 8.280 nan 0.000 0.504 197 F N 1.139 120.943 119.950 -0.243 0.000 2.482 197 F HA 0.084 4.637 4.527 0.043 0.000 0.331 197 F C 0.333 175.959 175.800 -0.289 0.000 1.115 197 F CA -0.999 56.748 58.000 -0.423 0.000 0.955 197 F CB 1.377 39.674 39.000 -1.172 0.000 1.136 197 F HN 0.513 nan 8.300 nan 0.000 0.452 198 D N 2.740 122.914 120.400 -0.376 0.000 2.363 198 D HA -0.036 4.615 4.640 0.018 0.000 0.263 198 D C 1.092 177.504 176.300 0.186 0.000 1.258 198 D CA 0.404 53.984 54.000 -0.700 0.000 0.907 198 D CB 0.913 41.143 40.800 -0.950 0.000 1.107 198 D HN 0.577 nan 8.370 nan 0.000 0.495 199 E N 2.514 122.853 120.200 0.232 0.000 2.333 199 E HA -0.149 4.212 4.350 0.018 0.000 0.198 199 E C 0.686 177.406 176.600 0.199 0.000 1.007 199 E CA 0.912 57.524 56.400 0.353 0.000 0.845 199 E CB 0.144 30.004 29.700 0.266 0.000 0.766 199 E HN 0.428 nan 8.360 nan 0.000 0.507 200 D N 0.578 121.031 120.400 0.089 0.000 2.371 200 D HA -0.060 4.590 4.640 0.018 0.000 0.221 200 D C 0.063 176.324 176.300 -0.065 0.000 0.986 200 D CA 0.458 54.475 54.000 0.028 0.000 0.899 200 D CB 0.069 40.888 40.800 0.032 0.000 0.902 200 D HN 0.251 nan 8.370 nan 0.000 0.530 201 E N -0.065 120.028 120.200 -0.179 0.000 2.342 201 E HA 0.167 4.528 4.350 0.018 0.000 0.257 201 E C -0.367 175.970 176.600 -0.439 0.000 1.150 201 E CA -0.627 55.493 56.400 -0.466 0.000 0.926 201 E CB 0.724 29.824 29.700 -0.999 0.000 1.074 201 E HN -0.055 nan 8.360 nan 0.000 0.449 202 F N 1.260 120.846 119.950 -0.607 0.000 2.325 202 F HA 0.290 4.827 4.527 0.017 0.000 0.369 202 F C -1.084 174.434 175.800 -0.470 0.000 1.095 202 F CA -1.172 56.587 58.000 -0.401 0.000 1.082 202 F CB 0.352 39.222 39.000 -0.217 0.000 1.289 202 F HN 0.303 nan 8.300 nan 0.000 0.462 203 W N 5.039 126.010 121.300 -0.548 0.000 2.272 203 W HA 0.483 5.145 4.660 0.004 0.000 0.318 203 W C 0.366 176.499 176.519 -0.644 0.000 1.255 203 W CA -0.169 56.913 57.345 -0.437 0.000 1.200 203 W CB 1.274 30.584 29.460 -0.249 0.000 1.170 203 W HN 0.611 nan 8.180 nan 0.000 0.549 204 T N -2.190 112.239 114.554 -0.207 0.000 2.812 204 T HA 0.359 4.720 4.350 0.018 0.000 0.294 204 T C 0.633 175.237 174.700 -0.160 0.000 1.159 204 T CA -0.314 61.579 62.100 -0.345 0.000 1.008 204 T CB 1.402 69.835 68.868 -0.726 0.000 1.289 204 T HN 0.411 nan 8.240 nan 0.000 0.514 205 T N -1.577 112.886 114.554 -0.151 0.000 3.107 205 T HA 0.210 4.571 4.350 0.018 0.000 0.249 205 T C 0.888 175.651 174.700 0.105 0.000 1.096 205 T CA 0.480 62.606 62.100 0.044 0.000 1.012 205 T CB -0.744 68.201 68.868 0.129 0.000 0.977 205 T HN 0.924 nan 8.240 nan 0.000 0.527 206 H N -0.126 118.995 119.070 0.084 0.000 3.971 206 H HA 0.529 5.097 4.556 0.020 0.000 0.370 206 H C 1.264 176.474 175.328 -0.197 0.000 1.647 206 H CA -0.014 56.054 56.048 0.032 0.000 1.211 206 H CB 0.591 30.357 29.762 0.006 0.000 1.343 206 H HN 0.126 nan 8.280 nan 0.000 0.748 207 S N -0.398 115.164 115.700 -0.230 0.000 2.496 207 S HA 0.134 4.615 4.470 0.018 0.000 0.224 207 S C 1.200 175.622 174.600 -0.297 0.000 0.996 207 S CA 0.132 57.811 58.200 -0.868 0.000 0.927 207 S CB -0.704 62.106 63.200 -0.650 0.000 0.774 207 S HN 0.799 nan 8.310 nan 0.000 0.524 208 G N 0.351 109.204 108.800 0.088 0.000 2.539 208 G HA2 0.490 4.461 3.960 0.018 0.000 0.258 208 G HA3 0.490 4.461 3.960 0.018 0.000 0.258 208 G C 0.839 175.729 174.900 -0.016 0.000 1.202 208 G CA -0.148 45.020 45.100 0.113 0.000 0.851 208 G HN 1.038 nan 8.290 nan 0.000 0.556 209 G N -0.023 108.813 108.800 0.059 0.000 2.596 209 G HA2 -0.157 3.814 3.960 0.018 0.000 0.295 209 G HA3 -0.157 3.814 3.960 0.018 0.000 0.295 209 G C 0.244 175.053 174.900 -0.151 0.000 1.240 209 G CA 0.675 45.783 45.100 0.013 0.000 0.985 209 G HN 1.377 nan 8.290 nan 0.000 0.555 210 T N 1.698 116.052 114.554 -0.333 0.000 2.792 210 T HA 0.476 4.837 4.350 0.018 0.000 0.280 210 T C 0.229 174.876 174.700 -0.089 0.000 0.990 210 T CA -0.424 61.407 62.100 -0.448 0.000 0.960 210 T CB 1.373 69.679 68.868 -0.935 0.000 0.939 210 T HN 0.710 nan 8.240 nan 0.000 0.439 211 N N 3.166 121.994 118.700 0.213 0.000 2.442 211 N HA 0.030 4.781 4.740 0.018 0.000 0.265 211 N C 0.889 176.639 175.510 0.400 0.000 1.138 211 N CA -0.361 52.890 53.050 0.335 0.000 0.956 211 N CB 0.887 39.705 38.487 0.551 0.000 1.067 211 N HN 0.432 nan 8.380 nan 0.000 0.474 212 L N 6.687 128.116 121.223 0.344 0.000 2.027 212 L HA -0.062 4.289 4.340 0.018 0.000 0.206 212 L C 1.954 178.866 176.870 0.069 0.000 1.074 212 L CA 1.666 56.622 54.840 0.193 0.000 0.745 212 L CB -1.096 40.965 42.059 0.004 0.000 0.898 212 L HN 0.694 nan 8.230 nan 0.000 0.433 213 F N -0.264 119.672 119.950 -0.023 0.000 2.065 213 F HA -0.292 4.250 4.527 0.025 0.000 0.298 213 F C 2.055 177.773 175.800 -0.136 0.000 1.112 213 F CA 2.152 60.083 58.000 -0.114 0.000 1.212 213 F CB -0.349 38.580 39.000 -0.118 0.000 0.975 213 F HN 0.076 nan 8.300 nan 0.000 0.476 214 L N -0.285 120.797 121.223 -0.235 0.000 2.046 214 L HA -0.215 4.136 4.340 0.018 0.000 0.208 214 L C 2.401 179.163 176.870 -0.180 0.000 1.077 214 L CA 1.818 56.415 54.840 -0.405 0.000 0.747 214 L CB -1.215 40.811 42.059 -0.055 0.000 0.896 214 L HN 0.202 nan 8.230 nan 0.000 0.432 215 T N -0.050 114.569 114.554 0.109 0.000 2.746 215 T HA -0.162 4.199 4.350 0.018 0.000 0.267 215 T C 1.981 176.773 174.700 0.153 0.000 1.039 215 T CA 1.326 63.557 62.100 0.220 0.000 1.142 215 T CB -0.229 68.907 68.868 0.446 0.000 0.866 215 T HN 0.443 nan 8.240 nan 0.000 0.444 216 A N 0.937 123.779 122.820 0.037 0.000 1.969 216 A HA 0.024 4.355 4.320 0.018 0.000 0.218 216 A C 2.565 180.038 177.584 -0.186 0.000 1.169 216 A CA 0.930 52.959 52.037 -0.013 0.000 0.635 216 A CB -0.891 17.976 19.000 -0.223 0.000 0.810 216 A HN 0.348 nan 8.150 nan 0.000 0.445 217 V N -0.382 119.311 119.914 -0.369 0.000 2.287 217 V HA -0.341 3.790 4.120 0.018 0.000 0.248 217 V C 2.440 178.624 176.094 0.151 0.000 1.053 217 V CA 2.585 64.722 62.300 -0.270 0.000 1.027 217 V CB -1.046 30.350 31.823 -0.712 0.000 0.646 217 V HN 0.871 nan 8.190 nan 0.000 0.447 218 H N 0.059 119.111 119.070 -0.030 0.000 2.293 218 H HA -0.157 4.396 4.556 -0.005 0.000 0.300 218 H C 2.395 177.647 175.328 -0.127 0.000 1.082 218 H CA 1.956 58.003 56.048 -0.003 0.000 1.308 218 H CB 0.124 29.899 29.762 0.022 0.000 1.375 218 H HN 0.316 nan 8.280 nan 0.000 0.495 219 E N 0.554 120.829 120.200 0.125 0.000 2.085 219 E HA -0.163 4.198 4.350 0.018 0.000 0.194 219 E C 2.507 179.032 176.600 -0.123 0.000 0.994 219 E CA 1.264 57.668 56.400 0.007 0.000 0.801 219 E CB -0.290 29.303 29.700 -0.178 0.000 0.743 219 E HN 0.632 nan 8.360 nan 0.000 0.453 220 I N 0.743 121.201 120.570 -0.186 0.000 2.286 220 I HA -0.173 4.008 4.170 0.018 0.000 0.248 220 I C 2.447 178.279 176.117 -0.474 0.000 1.115 220 I CA 1.089 62.191 61.300 -0.331 0.000 1.392 220 I CB -0.567 37.100 38.000 -0.556 0.000 1.065 220 I HN 0.111 nan 8.210 nan 0.000 0.418 221 G N 0.503 108.975 108.800 -0.546 0.000 2.476 221 G HA2 -0.289 3.681 3.960 0.018 0.000 0.218 221 G HA3 -0.289 3.681 3.960 0.018 0.000 0.218 221 G C 1.511 176.094 174.900 -0.528 0.000 1.164 221 G CA 0.967 45.543 45.100 -0.874 0.000 0.768 221 G HN 0.361 nan 8.290 nan 0.000 0.560 222 H N 0.811 119.690 119.070 -0.319 0.000 2.353 222 H HA -0.018 4.577 4.556 0.065 0.000 0.300 222 H C 3.038 178.268 175.328 -0.163 0.000 1.090 222 H CA 1.426 57.326 56.048 -0.248 0.000 1.327 222 H CB -0.611 29.008 29.762 -0.239 0.000 1.383 222 H HN 0.301 nan 8.280 nan 0.000 0.508 223 S N 0.517 116.223 115.700 0.010 0.000 2.440 223 S HA -0.064 4.416 4.470 0.018 0.000 0.238 223 S C 2.200 176.963 174.600 0.271 0.000 1.010 223 S CA 0.665 58.945 58.200 0.134 0.000 0.972 223 S CB -0.109 63.176 63.200 0.143 0.000 0.774 223 S HN 0.297 nan 8.310 nan 0.000 0.501 224 L N -0.222 121.064 121.223 0.104 0.000 2.585 224 L HA 0.279 4.630 4.340 0.018 0.000 0.226 224 L C 1.691 178.652 176.870 0.153 0.000 1.113 224 L CA 0.492 55.468 54.840 0.226 0.000 0.876 224 L CB -0.031 42.026 42.059 -0.003 0.000 1.072 224 L HN 0.502 nan 8.230 nan 0.000 0.468 225 G N 0.021 108.812 108.800 -0.015 0.000 2.205 225 G HA2 -0.175 3.796 3.960 0.018 0.000 0.180 225 G HA3 -0.175 3.796 3.960 0.018 0.000 0.180 225 G C 0.065 174.915 174.900 -0.083 0.000 1.004 225 G CA -0.619 44.440 45.100 -0.069 0.000 0.670 225 G HN 0.089 nan 8.290 nan 0.000 0.496 226 L N 1.169 122.322 121.223 -0.117 0.000 2.395 226 L HA 0.620 4.971 4.340 0.018 0.000 0.269 226 L C 1.402 178.235 176.870 -0.060 0.000 1.133 226 L CA 0.093 54.856 54.840 -0.129 0.000 0.812 226 L CB 1.128 43.042 42.059 -0.240 0.000 1.125 226 L HN 0.225 nan 8.230 nan 0.000 0.452 227 G N 0.280 109.048 108.800 -0.054 0.000 2.671 227 G HA2 0.347 4.317 3.960 0.018 0.000 0.275 227 G HA3 0.347 4.317 3.960 0.018 0.000 0.275 227 G C -0.806 174.085 174.900 -0.016 0.000 1.368 227 G CA -0.555 44.514 45.100 -0.052 0.000 1.044 227 G HN 0.634 nan 8.290 nan 0.000 0.543 228 H N -1.056 118.071 119.070 0.094 0.000 2.562 228 H HA 0.426 4.948 4.556 -0.056 0.000 0.352 228 H C 0.242 175.615 175.328 0.076 0.000 1.125 228 H CA 0.035 56.132 56.048 0.082 0.000 1.379 228 H CB 1.411 31.226 29.762 0.088 0.000 1.464 228 H HN 0.395 nan 8.280 nan 0.000 0.563 229 S N 0.368 116.228 115.700 0.267 0.000 2.565 229 S HA 0.098 4.578 4.470 0.018 0.000 0.290 229 S C 1.008 175.796 174.600 0.314 0.000 1.150 229 S CA -0.485 57.856 58.200 0.236 0.000 1.058 229 S CB 0.871 64.206 63.200 0.226 0.000 1.032 229 S HN 0.744 nan 8.310 nan 0.000 0.510 230 S N 1.888 117.745 115.700 0.262 0.000 2.593 230 S HA 0.094 4.575 4.470 0.018 0.000 0.217 230 S C 0.160 174.956 174.600 0.326 0.000 0.966 230 S CA -0.168 58.222 58.200 0.317 0.000 0.914 230 S CB -0.229 63.080 63.200 0.180 0.000 0.776 230 S HN 0.720 nan 8.310 nan 0.000 0.523 231 D N 2.692 123.222 120.400 0.217 0.000 2.313 231 D HA 0.339 4.990 4.640 0.018 0.000 0.239 231 D C -1.987 174.136 176.300 -0.295 0.000 1.142 231 D CA -2.460 51.533 54.000 -0.011 0.000 0.847 231 D CB 1.695 42.504 40.800 0.015 0.000 1.082 231 D HN -0.026 nan 8.370 nan 0.000 0.480 232 P HA -0.101 nan 4.420 nan 0.000 0.223 232 P C 0.789 177.786 177.300 -0.504 0.000 1.144 232 P CA 1.015 63.359 63.100 -1.261 0.000 0.783 232 P CB 0.273 31.454 31.700 -0.866 0.000 0.771 233 K N -0.883 119.359 120.400 -0.263 0.000 2.366 233 K HA 0.157 4.488 4.320 0.018 0.000 0.198 233 K C 0.999 177.571 176.600 -0.048 0.000 1.044 233 K CA 0.143 56.351 56.287 -0.131 0.000 0.973 233 K CB -0.074 32.363 32.500 -0.106 0.000 0.767 233 K HN 0.093 nan 8.250 nan 0.000 0.475 234 A N 1.291 124.115 122.820 0.008 0.000 2.354 234 A HA 0.103 4.434 4.320 0.018 0.000 0.269 234 A C 1.266 178.969 177.584 0.199 0.000 1.109 234 A CA -0.281 51.819 52.037 0.105 0.000 0.800 234 A CB 1.042 20.130 19.000 0.146 0.000 1.045 234 A HN 0.007 nan 8.150 nan 0.000 0.489 235 V N 2.807 122.855 119.914 0.224 0.000 2.594 235 V HA -0.158 3.973 4.120 0.018 0.000 0.253 235 V C 1.644 177.963 176.094 0.375 0.000 1.069 235 V CA 1.950 64.434 62.300 0.307 0.000 1.082 235 V CB -0.444 31.591 31.823 0.353 0.000 0.680 235 V HN 0.794 nan 8.190 nan 0.000 0.469 236 M N -0.843 118.921 119.600 0.274 0.000 2.618 236 M HA 0.152 4.643 4.480 0.018 0.000 0.240 236 M C 0.545 177.052 176.300 0.345 0.000 1.123 236 M CA -0.326 55.066 55.300 0.152 0.000 1.060 236 M CB -1.251 31.371 32.600 0.038 0.000 1.535 236 M HN 0.352 nan 8.290 nan 0.000 0.507 237 F N 4.992 125.059 119.950 0.194 0.000 2.543 237 F HA 0.161 4.716 4.527 0.046 0.000 0.375 237 F C -1.513 174.337 175.800 0.083 0.000 1.075 237 F CA -2.128 55.940 58.000 0.114 0.000 1.225 237 F CB 0.631 39.673 39.000 0.069 0.000 1.099 237 F HN 0.002 nan 8.300 nan 0.000 0.561 238 P HA 0.100 nan 4.420 nan 0.000 0.220 238 P C -1.064 175.941 177.300 -0.491 0.000 1.778 238 P CA 0.066 62.783 63.100 -0.638 0.000 0.912 238 P CB -0.114 30.935 31.700 -1.085 0.000 1.861 239 T N 0.556 114.939 114.554 -0.285 0.000 2.991 239 T HA 0.172 4.533 4.350 0.018 0.000 0.303 239 T C -1.244 173.519 174.700 0.106 0.000 1.015 239 T CA -0.407 61.665 62.100 -0.047 0.000 1.007 239 T CB 0.896 69.812 68.868 0.080 0.000 1.034 239 T HN 0.001 nan 8.240 nan 0.000 0.446 240 Y N 3.647 123.944 120.300 -0.006 0.000 2.402 240 Y HA 0.481 5.038 4.550 0.012 0.000 0.333 240 Y C 0.232 176.181 175.900 0.082 0.000 1.076 240 Y CA 0.067 58.183 58.100 0.027 0.000 1.299 240 Y CB 0.400 38.863 38.460 0.005 0.000 1.197 240 Y HN 0.498 nan 8.280 nan 0.000 0.517 241 K N 6.857 126.938 120.400 -0.532 0.000 2.601 241 K HA 0.180 4.511 4.320 0.018 0.000 0.249 241 K C -1.835 174.446 176.600 -0.533 0.000 0.966 241 K CA -0.840 55.209 56.287 -0.398 0.000 0.827 241 K CB 0.757 33.192 32.500 -0.109 0.000 1.178 241 K HN 0.685 nan 8.250 nan 0.000 0.437 242 Y N 4.327 124.307 120.300 -0.533 0.000 2.610 242 Y HA 0.204 4.764 4.550 0.016 0.000 0.332 242 Y C -0.459 175.389 175.900 -0.087 0.000 1.201 242 Y CA 0.471 58.414 58.100 -0.261 0.000 1.465 242 Y CB 0.588 39.039 38.460 -0.015 0.000 1.283 242 Y HN 0.286 nan 8.280 nan 0.000 0.563 243 V N 2.820 122.205 119.914 -0.882 0.000 2.962 243 V HA 0.367 4.498 4.120 0.018 0.000 0.313 243 V C -0.626 174.952 176.094 -0.859 0.000 1.099 243 V CA -1.351 60.592 62.300 -0.594 0.000 0.971 243 V CB 1.788 33.502 31.823 -0.182 0.000 1.028 243 V HN 0.739 nan 8.190 nan 0.000 0.430 244 D N 2.116 122.310 120.400 -0.343 0.000 2.502 244 D HA 0.031 4.682 4.640 0.018 0.000 0.249 244 D C 1.236 177.520 176.300 -0.026 0.000 1.188 244 D CA 0.683 54.624 54.000 -0.098 0.000 0.890 244 D CB 0.769 41.594 40.800 0.041 0.000 1.140 244 D HN 0.722 nan 8.370 nan 0.000 0.505 245 I N 1.427 122.015 120.570 0.031 0.000 2.546 245 I HA -0.117 4.063 4.170 0.018 0.000 0.255 245 I C 1.398 177.502 176.117 -0.022 0.000 1.163 245 I CA 0.441 61.770 61.300 0.048 0.000 1.457 245 I CB -0.238 37.787 38.000 0.041 0.000 1.092 245 I HN 0.193 nan 8.210 nan 0.000 0.434 246 N N 1.438 120.146 118.700 0.012 0.000 2.364 246 N HA -0.111 4.640 4.740 0.018 0.000 0.183 246 N C 1.389 176.907 175.510 0.014 0.000 1.022 246 N CA 2.053 55.102 53.050 -0.002 0.000 0.883 246 N CB -0.165 38.337 38.487 0.026 0.000 0.965 246 N HN 0.673 nan 8.380 nan 0.000 0.438 247 T N -3.063 111.516 114.554 0.043 0.000 3.091 247 T HA 0.159 4.520 4.350 0.018 0.000 0.277 247 T C 0.261 174.990 174.700 0.048 0.000 0.996 247 T CA -0.664 61.455 62.100 0.031 0.000 0.897 247 T CB -0.651 68.222 68.868 0.008 0.000 1.109 247 T HN 0.033 nan 8.240 nan 0.000 0.534 248 F N 3.465 123.399 119.950 -0.026 0.000 2.642 248 F HA 0.357 4.894 4.527 0.017 0.000 0.371 248 F C 0.383 176.175 175.800 -0.014 0.000 1.120 248 F CA -0.051 57.950 58.000 0.001 0.000 1.331 248 F CB 0.415 39.494 39.000 0.131 0.000 1.044 248 F HN 0.058 nan 8.300 nan 0.000 0.594 249 R N 6.098 125.914 120.500 -1.140 0.000 2.651 249 R HA 0.432 4.782 4.340 0.018 0.000 0.278 249 R C -1.186 174.404 176.300 -1.183 0.000 1.010 249 R CA -1.233 54.295 56.100 -0.954 0.000 0.896 249 R CB 1.748 31.796 30.300 -0.421 0.000 1.211 249 R HN 0.649 nan 8.270 nan 0.000 0.456 250 L N 1.950 122.732 121.223 -0.735 0.000 2.483 250 L HA 0.046 4.397 4.340 0.018 0.000 0.276 250 L C 1.094 177.802 176.870 -0.270 0.000 1.213 250 L CA 0.245 54.838 54.840 -0.412 0.000 0.843 250 L CB 0.504 42.406 42.059 -0.263 0.000 1.107 250 L HN 0.743 nan 8.230 nan 0.000 0.487 251 S N 1.940 117.548 115.700 -0.152 0.000 2.624 251 S HA 0.311 4.792 4.470 0.018 0.000 0.263 251 S C 1.145 175.718 174.600 -0.044 0.000 1.287 251 S CA -0.201 57.944 58.200 -0.091 0.000 0.990 251 S CB 1.487 64.660 63.200 -0.046 0.000 0.950 251 S HN 0.694 nan 8.310 nan 0.000 0.561 252 A N 0.776 123.577 122.820 -0.033 0.000 1.948 252 A HA -0.140 4.191 4.320 0.018 0.000 0.220 252 A C 1.812 179.410 177.584 0.022 0.000 1.177 252 A CA 2.234 54.267 52.037 -0.007 0.000 0.636 252 A CB -1.524 17.470 19.000 -0.011 0.000 0.815 252 A HN 1.012 nan 8.150 nan 0.000 0.449 253 D N -0.389 120.028 120.400 0.028 0.000 2.117 253 D HA -0.141 4.510 4.640 0.018 0.000 0.198 253 D C 1.369 177.723 176.300 0.090 0.000 0.982 253 D CA 1.477 55.509 54.000 0.054 0.000 0.828 253 D CB -0.109 40.725 40.800 0.057 0.000 0.967 253 D HN 0.409 nan 8.370 nan 0.000 0.464 254 D N -0.100 120.365 120.400 0.108 0.000 2.097 254 D HA -0.123 4.527 4.640 0.018 0.000 0.195 254 D C 2.301 178.737 176.300 0.225 0.000 0.989 254 D CA 0.718 54.835 54.000 0.196 0.000 0.827 254 D CB -0.183 40.736 40.800 0.197 0.000 0.966 254 D HN 0.386 nan 8.370 nan 0.000 0.456 255 I N 1.398 122.051 120.570 0.138 0.000 2.226 255 I HA -0.254 3.927 4.170 0.018 0.000 0.245 255 I C 2.706 178.900 176.117 0.129 0.000 1.100 255 I CA 1.013 62.395 61.300 0.137 0.000 1.374 255 I CB -0.252 37.787 38.000 0.065 0.000 1.057 255 I HN 0.011 nan 8.210 nan 0.000 0.413 256 R N 1.420 121.975 120.500 0.092 0.000 2.096 256 R HA -0.072 4.279 4.340 0.018 0.000 0.235 256 R C 2.252 178.600 176.300 0.080 0.000 1.127 256 R CA 1.569 57.713 56.100 0.073 0.000 0.968 256 R CB -1.220 29.111 30.300 0.050 0.000 0.861 256 R HN 0.294 nan 8.270 nan 0.000 0.440 257 G N 1.685 110.541 108.800 0.095 0.000 2.433 257 G HA2 -0.276 3.694 3.960 0.018 0.000 0.216 257 G HA3 -0.276 3.694 3.960 0.018 0.000 0.216 257 G C 1.360 176.315 174.900 0.093 0.000 1.186 257 G CA 0.879 46.027 45.100 0.081 0.000 0.779 257 G HN 0.301 nan 8.290 nan 0.000 0.543 258 I N 0.568 121.240 120.570 0.171 0.000 2.315 258 I HA -0.062 4.119 4.170 0.018 0.000 0.248 258 I C 2.742 178.995 176.117 0.227 0.000 1.117 258 I CA 1.149 62.582 61.300 0.221 0.000 1.404 258 I CB -0.117 38.104 38.000 0.368 0.000 1.071 258 I HN 0.237 nan 8.210 nan 0.000 0.419 259 Q N -0.676 119.230 119.800 0.177 0.000 2.435 259 Q HA -0.087 4.264 4.340 0.018 0.000 0.207 259 Q C 2.195 178.242 176.000 0.079 0.000 0.956 259 Q CA 1.194 57.082 55.803 0.142 0.000 0.917 259 Q CB -0.166 28.642 28.738 0.117 0.000 0.997 259 Q HN 0.647 nan 8.270 nan 0.000 0.497 260 S N -0.030 115.700 115.700 0.049 0.000 2.453 260 S HA -0.019 4.461 4.470 0.018 0.000 0.231 260 S C 1.731 176.294 174.600 -0.062 0.000 1.005 260 S CA 0.540 58.740 58.200 0.000 0.000 0.949 260 S CB -0.033 63.166 63.200 -0.002 0.000 0.774 260 S HN 0.306 nan 8.310 nan 0.000 0.510 261 L N -1.511 119.653 121.223 -0.099 0.000 2.425 261 L HA 0.407 4.758 4.340 0.018 0.000 0.215 261 L C -0.109 176.419 176.870 -0.569 0.000 1.065 261 L CA 0.163 54.786 54.840 -0.361 0.000 0.842 261 L CB 0.066 41.850 42.059 -0.458 0.000 1.033 261 L HN 0.265 nan 8.230 nan 0.000 0.474 262 Y N -0.535 119.802 120.300 0.062 0.000 2.545 262 Y HA 0.636 5.195 4.550 0.014 0.000 0.348 262 Y C 0.738 176.685 175.900 0.078 0.000 1.002 262 Y CA -0.732 57.419 58.100 0.085 0.000 1.039 262 Y CB 1.394 39.922 38.460 0.113 0.000 1.271 262 Y HN 0.105 nan 8.280 nan 0.000 0.467 263 G N 0.000 108.944 108.800 0.241 0.000 5.446 263 G HA2 0.000 3.971 3.960 0.018 0.000 0.244 263 G HA3 0.000 3.971 3.960 0.018 0.000 0.244 263 G CA 0.000 45.188 45.100 0.147 0.000 0.502 263 G HN 0.000 nan 8.290 nan 0.000 0.925