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 3f19_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 4.006 3.960 0.076 0.000 0.244 106 G C 0.000 174.822 174.900 -0.130 0.000 0.946 106 G CA 0.000 45.040 45.100 -0.100 0.000 0.502 107 P HA 0.540 nan 4.420 nan 0.000 0.275 107 P C -0.366 176.788 177.300 -0.243 0.000 1.227 107 P CA -0.121 62.862 63.100 -0.195 0.000 0.781 107 P CB 1.370 32.938 31.700 -0.220 0.000 0.906 108 V N -1.527 118.236 119.914 -0.251 0.000 3.040 108 V HA 0.545 4.710 4.120 0.076 0.000 0.312 108 V C -0.745 175.250 176.094 -0.165 0.000 1.115 108 V CA -1.477 60.684 62.300 -0.233 0.000 0.998 108 V CB 1.378 32.993 31.823 -0.346 0.000 1.042 108 V HN 0.505 nan 8.190 nan 0.000 0.433 109 W N 1.157 122.586 121.300 0.214 0.000 2.210 109 W HA 0.537 5.244 4.660 0.078 0.000 0.330 109 W C 1.158 177.752 176.519 0.126 0.000 1.334 109 W CA -0.329 57.117 57.345 0.169 0.000 1.227 109 W CB 0.483 30.053 29.460 0.184 0.000 1.178 109 W HN 0.506 nan 8.180 nan 0.000 0.560 110 R N 2.675 123.337 120.500 0.270 0.000 2.694 110 R HA 0.119 4.505 4.340 0.076 0.000 0.334 110 R C -0.234 176.076 176.300 0.017 0.000 1.143 110 R CA -0.175 55.986 56.100 0.100 0.000 1.073 110 R CB -0.137 30.194 30.300 0.053 0.000 1.366 110 R HN 0.430 nan 8.270 nan 0.000 0.577 111 K N -1.838 118.568 120.400 0.010 0.000 2.556 111 K HA 0.301 4.666 4.320 0.076 0.000 0.274 111 K C -0.373 176.105 176.600 -0.202 0.000 0.966 111 K CA -0.982 55.229 56.287 -0.127 0.000 0.865 111 K CB 1.190 33.698 32.500 0.014 0.000 1.444 111 K HN -0.142 nan 8.250 nan 0.000 0.433 112 H N -0.039 119.003 119.070 -0.047 0.000 2.553 112 H HA 0.108 4.711 4.556 0.077 0.000 0.276 112 H C -0.240 174.850 175.328 -0.397 0.000 0.979 112 H CA 0.528 56.432 56.048 -0.241 0.000 1.268 112 H CB 0.154 29.712 29.762 -0.339 0.000 1.450 112 H HN 0.431 nan 8.280 nan 0.000 0.527 113 Y N 1.697 121.966 120.300 -0.052 0.000 2.425 113 Y HA 0.230 4.826 4.550 0.077 0.000 0.347 113 Y C 0.237 176.019 175.900 -0.198 0.000 0.976 113 Y CA -0.433 57.589 58.100 -0.130 0.000 1.190 113 Y CB 0.814 39.227 38.460 -0.078 0.000 1.136 113 Y HN -0.088 nan 8.280 nan 0.000 0.517 114 I N 3.451 123.922 120.570 -0.165 0.000 2.474 114 I HA 0.310 4.526 4.170 0.076 0.000 0.294 114 I C 0.189 176.250 176.117 -0.093 0.000 1.005 114 I CA -0.799 60.360 61.300 -0.236 0.000 1.113 114 I CB 1.757 39.551 38.000 -0.343 0.000 1.289 114 I HN 0.511 nan 8.210 nan 0.000 0.436 115 T N 3.440 117.921 114.554 -0.122 0.000 2.895 115 T HA 0.751 5.147 4.350 0.076 0.000 0.283 115 T C -0.694 173.983 174.700 -0.038 0.000 1.014 115 T CA -0.567 61.477 62.100 -0.094 0.000 1.037 115 T CB 1.790 70.593 68.868 -0.108 0.000 1.006 115 T HN 0.499 nan 8.240 nan 0.000 0.468 116 Y N -0.245 119.942 120.300 -0.189 0.000 2.576 116 Y HA 0.840 5.433 4.550 0.072 0.000 0.346 116 Y C -0.590 175.273 175.900 -0.062 0.000 1.018 116 Y CA -1.577 56.441 58.100 -0.137 0.000 1.050 116 Y CB 1.802 40.104 38.460 -0.263 0.000 1.280 116 Y HN 0.963 nan 8.280 nan 0.000 0.474 117 R N 2.894 123.469 120.500 0.125 0.000 2.604 117 R HA 0.611 4.997 4.340 0.076 0.000 0.281 117 R C -1.993 174.385 176.300 0.131 0.000 1.020 117 R CA -0.798 55.328 56.100 0.044 0.000 0.899 117 R CB 1.671 31.982 30.300 0.018 0.000 1.205 117 R HN 0.959 nan 8.270 nan 0.000 0.450 118 I N 4.400 125.016 120.570 0.078 0.000 2.291 118 I HA 0.060 4.275 4.170 0.076 0.000 0.292 118 I C 1.064 177.151 176.117 -0.050 0.000 1.064 118 I CA -0.277 61.007 61.300 -0.028 0.000 1.269 118 I CB 1.260 39.144 38.000 -0.192 0.000 1.418 118 I HN 0.759 nan 8.210 nan 0.000 0.485 119 N N 5.628 124.322 118.700 -0.010 0.000 2.120 119 N HA -0.144 4.642 4.740 0.076 0.000 0.188 119 N C 0.149 175.684 175.510 0.042 0.000 1.024 119 N CA 1.294 54.363 53.050 0.032 0.000 0.852 119 N CB 0.283 38.800 38.487 0.050 0.000 1.003 119 N HN 0.798 nan 8.380 nan 0.000 0.424 120 N N -2.368 116.334 118.700 0.005 0.000 2.961 120 N HA 0.063 4.849 4.740 0.076 0.000 0.245 120 N C -1.920 173.578 175.510 -0.021 0.000 1.404 120 N CA -0.582 52.516 53.050 0.080 0.000 0.880 120 N CB 0.472 39.040 38.487 0.135 0.000 1.461 120 N HN -0.030 nan 8.380 nan 0.000 0.510 121 Y N -0.217 120.110 120.300 0.045 0.000 2.364 121 Y HA 0.349 4.943 4.550 0.073 0.000 0.340 121 Y C 0.965 176.647 175.900 -0.363 0.000 0.975 121 Y CA -0.625 57.388 58.100 -0.146 0.000 1.089 121 Y CB 2.033 40.433 38.460 -0.099 0.000 1.192 121 Y HN 0.585 nan 8.280 nan 0.000 0.454 122 T N 5.347 119.405 114.554 -0.827 0.000 2.928 122 T HA 0.054 4.450 4.350 0.076 0.000 0.305 122 T C -1.431 173.126 174.700 -0.238 0.000 1.035 122 T CA -1.207 60.500 62.100 -0.655 0.000 1.145 122 T CB 0.566 68.842 68.868 -0.987 0.000 0.963 122 T HN 0.510 nan 8.240 nan 0.000 0.545 123 P HA 0.098 nan 4.420 nan 0.000 0.245 123 P C 0.394 177.703 177.300 0.015 0.000 1.212 123 P CA 0.304 63.395 63.100 -0.015 0.000 0.774 123 P CB 0.262 31.979 31.700 0.030 0.000 0.999 124 D N -0.482 119.903 120.400 -0.024 0.000 2.269 124 D HA 0.034 4.720 4.640 0.076 0.000 0.208 124 D C 1.093 177.313 176.300 -0.134 0.000 0.963 124 D CA 1.103 55.070 54.000 -0.055 0.000 0.864 124 D CB -0.001 40.602 40.800 -0.329 0.000 0.936 124 D HN 0.300 nan 8.370 nan 0.000 0.505 125 M N 0.004 119.538 119.600 -0.109 0.000 2.619 125 M HA 0.249 4.775 4.480 0.076 0.000 0.297 125 M C -0.573 175.706 176.300 -0.035 0.000 1.229 125 M CA -0.931 54.322 55.300 -0.078 0.000 0.860 125 M CB 2.197 34.739 32.600 -0.097 0.000 1.741 125 M HN -0.344 nan 8.290 nan 0.000 0.462 126 N N 1.614 120.308 118.700 -0.010 0.000 2.492 126 N HA 0.094 4.880 4.740 0.076 0.000 0.262 126 N C 0.593 176.089 175.510 -0.024 0.000 1.202 126 N CA -0.012 53.028 53.050 -0.017 0.000 0.926 126 N CB 0.853 39.339 38.487 -0.001 0.000 1.078 126 N HN 0.513 nan 8.380 nan 0.000 0.454 127 R N 2.202 122.651 120.500 -0.086 0.000 2.096 127 R HA -0.214 4.172 4.340 0.076 0.000 0.240 127 R C 1.732 178.011 176.300 -0.035 0.000 1.139 127 R CA 1.619 57.615 56.100 -0.173 0.000 0.952 127 R CB -0.544 29.529 30.300 -0.379 0.000 0.854 127 R HN 0.789 nan 8.270 nan 0.000 0.436 128 E N 0.631 120.818 120.200 -0.021 0.000 2.153 128 E HA -0.179 4.217 4.350 0.076 0.000 0.194 128 E C 0.888 177.550 176.600 0.104 0.000 0.988 128 E CA 1.394 57.815 56.400 0.036 0.000 0.811 128 E CB -0.156 29.543 29.700 -0.000 0.000 0.746 128 E HN 0.215 nan 8.360 nan 0.000 0.466 129 D N 0.960 121.413 120.400 0.088 0.000 2.183 129 D HA -0.075 4.611 4.640 0.076 0.000 0.203 129 D C 2.193 178.579 176.300 0.142 0.000 0.969 129 D CA 0.875 54.950 54.000 0.124 0.000 0.842 129 D CB -0.014 40.834 40.800 0.080 0.000 0.957 129 D HN 0.127 nan 8.370 nan 0.000 0.484 130 V N 1.614 121.608 119.914 0.134 0.000 2.295 130 V HA -0.218 3.948 4.120 0.076 0.000 0.246 130 V C 1.936 178.145 176.094 0.191 0.000 1.049 130 V CA 1.702 64.088 62.300 0.144 0.000 1.024 130 V CB -0.413 31.544 31.823 0.224 0.000 0.648 130 V HN 0.048 nan 8.190 nan 0.000 0.447 131 D N -1.068 119.502 120.400 0.283 0.000 2.116 131 D HA -0.227 4.458 4.640 0.076 0.000 0.193 131 D C 1.941 178.403 176.300 0.269 0.000 0.998 131 D CA 1.808 55.983 54.000 0.292 0.000 0.836 131 D CB -0.313 40.654 40.800 0.278 0.000 0.951 131 D HN 0.608 nan 8.370 nan 0.000 0.449 132 Y N 0.986 121.352 120.300 0.110 0.000 2.200 132 Y HA -0.124 4.476 4.550 0.083 0.000 0.290 132 Y C 2.327 178.273 175.900 0.077 0.000 1.137 132 Y CA 1.412 59.562 58.100 0.083 0.000 1.163 132 Y CB 0.012 38.499 38.460 0.045 0.000 0.988 132 Y HN -0.050 nan 8.280 nan 0.000 0.518 133 A N 0.488 123.331 122.820 0.040 0.000 1.908 133 A HA -0.197 4.168 4.320 0.076 0.000 0.218 133 A C 2.041 179.623 177.584 -0.002 0.000 1.181 133 A CA 1.889 53.928 52.037 0.004 0.000 0.627 133 A CB -0.850 18.185 19.000 0.060 0.000 0.818 133 A HN 0.496 nan 8.150 nan 0.000 0.445 134 I N -0.443 120.112 120.570 -0.026 0.000 2.202 134 I HA -0.175 4.041 4.170 0.076 0.000 0.242 134 I C 2.529 178.636 176.117 -0.017 0.000 1.091 134 I CA 1.690 62.937 61.300 -0.088 0.000 1.368 134 I CB -1.294 36.678 38.000 -0.047 0.000 1.058 134 I HN 0.462 nan 8.210 nan 0.000 0.410 135 R N 1.223 121.774 120.500 0.085 0.000 2.083 135 R HA -0.189 4.196 4.340 0.076 0.000 0.237 135 R C 2.273 178.596 176.300 0.039 0.000 1.137 135 R CA 1.457 57.645 56.100 0.146 0.000 0.951 135 R CB 0.017 30.429 30.300 0.186 0.000 0.851 135 R HN 0.167 nan 8.270 nan 0.000 0.434 136 K N 0.131 120.446 120.400 -0.141 0.000 2.097 136 K HA -0.089 4.277 4.320 0.076 0.000 0.206 136 K C 1.993 178.672 176.600 0.130 0.000 1.049 136 K CA 1.322 57.538 56.287 -0.118 0.000 0.933 136 K CB -0.296 31.948 32.500 -0.426 0.000 0.717 136 K HN 0.303 nan 8.250 nan 0.000 0.442 137 A N 0.485 123.347 122.820 0.071 0.000 1.898 137 A HA -0.104 4.262 4.320 0.076 0.000 0.216 137 A C 2.111 179.538 177.584 -0.261 0.000 1.181 137 A CA 1.092 53.002 52.037 -0.212 0.000 0.620 137 A CB -0.711 18.036 19.000 -0.421 0.000 0.819 137 A HN 0.198 nan 8.150 nan 0.000 0.442 138 F N 0.097 119.910 119.950 -0.228 0.000 2.134 138 F HA -0.223 4.335 4.527 0.052 0.000 0.299 138 F C 2.788 178.565 175.800 -0.038 0.000 1.097 138 F CA 1.851 59.634 58.000 -0.362 0.000 1.264 138 F CB -0.313 38.311 39.000 -0.627 0.000 1.001 138 F HN 0.273 nan 8.300 nan 0.000 0.479 139 Q N -0.199 119.722 119.800 0.202 0.000 2.135 139 Q HA -0.187 4.198 4.340 0.076 0.000 0.204 139 Q C 2.362 178.437 176.000 0.124 0.000 0.981 139 Q CA 1.656 57.576 55.803 0.195 0.000 0.856 139 Q CB -0.486 28.329 28.738 0.127 0.000 0.902 139 Q HN 0.273 nan 8.270 nan 0.000 0.425 140 V N -0.369 119.549 119.914 0.006 0.000 2.324 140 V HA -0.282 3.883 4.120 0.076 0.000 0.250 140 V C 1.529 177.493 176.094 -0.216 0.000 1.060 140 V CA 2.094 64.295 62.300 -0.165 0.000 1.042 140 V CB -0.551 31.039 31.823 -0.387 0.000 0.650 140 V HN 0.497 nan 8.190 nan 0.000 0.450 141 W N 0.054 121.422 121.300 0.113 0.000 2.494 141 W HA -0.048 4.669 4.660 0.097 0.000 0.286 141 W C 2.811 179.468 176.519 0.231 0.000 1.218 141 W CA 0.872 58.310 57.345 0.154 0.000 1.313 141 W CB -0.544 28.992 29.460 0.126 0.000 1.105 141 W HN 0.285 nan 8.180 nan 0.000 0.561 142 S N 0.224 116.248 115.700 0.539 0.000 2.447 142 S HA -0.166 4.350 4.470 0.076 0.000 0.233 142 S C 1.497 176.204 174.600 0.178 0.000 1.006 142 S CA 1.142 59.542 58.200 0.334 0.000 0.957 142 S CB -0.622 62.781 63.200 0.338 0.000 0.773 142 S HN 0.199 nan 8.310 nan 0.000 0.507 143 N N 1.831 120.625 118.700 0.158 0.000 2.289 143 N HA -0.047 4.739 4.740 0.076 0.000 0.184 143 N C 1.420 176.979 175.510 0.082 0.000 1.016 143 N CA 1.549 54.653 53.050 0.090 0.000 0.872 143 N CB -0.180 38.339 38.487 0.054 0.000 0.973 143 N HN 0.690 nan 8.380 nan 0.000 0.433 144 V N -3.777 116.211 119.914 0.123 0.000 3.252 144 V HA 0.389 4.555 4.120 0.076 0.000 0.320 144 V C 0.303 176.492 176.094 0.158 0.000 1.459 144 V CA -0.027 62.348 62.300 0.126 0.000 1.095 144 V CB -0.011 31.890 31.823 0.130 0.000 0.997 144 V HN 0.162 nan 8.190 nan 0.000 0.469 145 T N -3.503 111.136 114.554 0.141 0.000 2.812 145 T HA 0.655 5.051 4.350 0.076 0.000 0.294 145 T C -2.728 171.986 174.700 0.023 0.000 1.159 145 T CA -1.142 61.026 62.100 0.114 0.000 1.008 145 T CB 1.573 70.501 68.868 0.099 0.000 1.289 145 T HN -0.006 nan 8.240 nan 0.000 0.514 146 P HA 0.306 nan 4.420 nan 0.000 0.245 146 P C 0.041 177.208 177.300 -0.221 0.000 1.212 146 P CA -0.084 62.930 63.100 -0.143 0.000 0.774 146 P CB -0.141 31.427 31.700 -0.219 0.000 0.999 147 L N 0.148 121.243 121.223 -0.213 0.000 2.439 147 L HA 0.165 4.550 4.340 0.076 0.000 0.269 147 L C 0.903 177.458 176.870 -0.525 0.000 1.179 147 L CA 0.146 54.730 54.840 -0.427 0.000 0.828 147 L CB 0.299 41.976 42.059 -0.636 0.000 1.106 147 L HN -0.195 nan 8.230 nan 0.000 0.467 148 K N 2.845 122.861 120.400 -0.640 0.000 2.345 148 K HA 0.517 4.882 4.320 0.076 0.000 0.255 148 K C -1.201 175.073 176.600 -0.545 0.000 0.934 148 K CA -0.445 55.566 56.287 -0.461 0.000 0.801 148 K CB 1.952 34.271 32.500 -0.302 0.000 1.137 148 K HN 0.168 nan 8.250 nan 0.000 0.424 149 F N 0.323 120.268 119.950 -0.009 0.000 2.469 149 F HA 0.410 4.964 4.527 0.045 0.000 0.332 149 F C 0.433 176.220 175.800 -0.022 0.000 1.103 149 F CA -0.533 57.426 58.000 -0.069 0.000 0.979 149 F CB 2.039 40.931 39.000 -0.180 0.000 1.137 149 F HN 0.190 nan 8.300 nan 0.000 0.463 150 S N 2.021 117.772 115.700 0.084 0.000 2.557 150 S HA 0.355 4.871 4.470 0.076 0.000 0.291 150 S C -0.826 173.521 174.600 -0.422 0.000 1.116 150 S CA -1.059 57.094 58.200 -0.077 0.000 0.992 150 S CB 1.824 64.992 63.200 -0.054 0.000 1.028 150 S HN 0.544 nan 8.310 nan 0.000 0.484 151 K N 3.666 123.691 120.400 -0.625 0.000 2.297 151 K HA 0.463 4.829 4.320 0.076 0.000 0.286 151 K C -0.361 175.987 176.600 -0.420 0.000 1.053 151 K CA -0.399 55.324 56.287 -0.939 0.000 0.940 151 K CB 0.198 32.267 32.500 -0.718 0.000 1.019 151 K HN 0.721 nan 8.250 nan 0.000 0.475 152 I N 1.096 121.457 120.570 -0.349 0.000 2.693 152 I HA 0.344 4.560 4.170 0.076 0.000 0.303 152 I C -0.398 175.651 176.117 -0.113 0.000 1.025 152 I CA -0.788 60.407 61.300 -0.174 0.000 1.086 152 I CB 2.181 40.104 38.000 -0.129 0.000 1.268 152 I HN 0.659 nan 8.210 nan 0.000 0.440 153 N N 1.243 119.907 118.700 -0.060 0.000 2.250 153 N HA 0.097 4.882 4.740 0.076 0.000 0.190 153 N C -0.075 175.435 175.510 -0.001 0.000 1.116 153 N CA 0.050 53.090 53.050 -0.016 0.000 0.881 153 N CB 0.810 39.296 38.487 -0.002 0.000 1.006 153 N HN 0.754 nan 8.380 nan 0.000 0.491 154 T N -0.787 113.759 114.554 -0.013 0.000 2.883 154 T HA 0.593 4.989 4.350 0.076 0.000 0.301 154 T C -0.195 174.501 174.700 -0.008 0.000 1.158 154 T CA 0.199 62.298 62.100 -0.003 0.000 1.007 154 T CB 1.253 70.120 68.868 -0.002 0.000 1.186 154 T HN 0.319 nan 8.240 nan 0.000 0.499 155 G N 2.425 111.226 108.800 0.002 0.000 2.681 155 G HA2 -0.143 3.863 3.960 0.076 0.000 0.220 155 G HA3 -0.143 3.863 3.960 0.076 0.000 0.220 155 G C -0.188 174.716 174.900 0.007 0.000 1.353 155 G CA -0.055 45.046 45.100 0.002 0.000 0.872 155 G HN 0.986 nan 8.290 nan 0.000 0.557 156 M N 1.308 120.912 119.600 0.007 0.000 2.105 156 M HA 0.599 5.125 4.480 0.076 0.000 0.350 156 M C 0.626 176.931 176.300 0.009 0.000 1.308 156 M CA 0.050 55.360 55.300 0.018 0.000 1.108 156 M CB 0.173 32.786 32.600 0.023 0.000 1.622 156 M HN 1.459 nan 8.290 nan 0.000 0.468 157 A N 4.018 126.849 122.820 0.018 0.000 2.282 157 A HA 0.355 4.721 4.320 0.076 0.000 0.319 157 A C 0.434 178.031 177.584 0.022 0.000 1.121 157 A CA -0.724 51.315 52.037 0.003 0.000 0.836 157 A CB 0.585 19.592 19.000 0.013 0.000 1.146 157 A HN 0.899 nan 8.150 nan 0.000 0.494 158 D N 0.093 120.468 120.400 -0.042 0.000 2.097 158 D HA -0.047 4.639 4.640 0.076 0.000 0.195 158 D C 0.181 176.530 176.300 0.082 0.000 0.989 158 D CA 1.746 55.693 54.000 -0.088 0.000 0.827 158 D CB 0.018 40.490 40.800 -0.545 0.000 0.966 158 D HN 0.490 nan 8.370 nan 0.000 0.456 159 I N 1.500 122.129 120.570 0.098 0.000 2.390 159 I HA 0.146 4.361 4.170 0.076 0.000 0.283 159 I C -0.768 175.480 176.117 0.219 0.000 1.016 159 I CA -0.806 60.625 61.300 0.218 0.000 1.151 159 I CB 2.075 40.253 38.000 0.296 0.000 1.293 159 I HN -0.173 nan 8.210 nan 0.000 0.458 160 L N 8.385 129.726 121.223 0.196 0.000 2.276 160 L HA 0.461 4.847 4.340 0.076 0.000 0.286 160 L C -0.440 176.542 176.870 0.187 0.000 1.061 160 L CA -0.171 54.776 54.840 0.178 0.000 0.807 160 L CB 1.406 43.560 42.059 0.160 0.000 1.177 160 L HN 0.266 nan 8.230 nan 0.000 0.429 161 V N 6.277 126.283 119.914 0.153 0.000 2.383 161 V HA 0.503 4.669 4.120 0.076 0.000 0.275 161 V C -0.272 175.827 176.094 0.008 0.000 1.036 161 V CA -0.477 61.879 62.300 0.092 0.000 0.889 161 V CB 1.510 33.352 31.823 0.031 0.000 0.985 161 V HN 0.545 nan 8.190 nan 0.000 0.459 162 V N 5.534 125.446 119.914 -0.003 0.000 2.656 162 V HA 0.543 4.708 4.120 0.076 0.000 0.307 162 V C -0.821 175.148 176.094 -0.209 0.000 1.051 162 V CA -0.679 61.587 62.300 -0.056 0.000 0.893 162 V CB 1.993 33.759 31.823 -0.096 0.000 0.999 162 V HN 0.647 nan 8.190 nan 0.000 0.426 163 F N 2.859 122.807 119.950 -0.003 0.000 2.427 163 F HA 0.848 5.419 4.527 0.073 0.000 0.346 163 F C 0.484 176.299 175.800 0.024 0.000 1.120 163 F CA -0.179 57.826 58.000 0.009 0.000 1.033 163 F CB 1.862 40.831 39.000 -0.052 0.000 1.126 163 F HN 0.665 nan 8.300 nan 0.000 0.462 164 A N 3.852 126.789 122.820 0.194 0.000 2.610 164 A HA 0.900 5.266 4.320 0.076 0.000 0.291 164 A C -1.215 176.509 177.584 0.233 0.000 1.086 164 A CA -1.126 50.995 52.037 0.141 0.000 0.677 164 A CB 1.887 20.860 19.000 -0.044 0.000 1.278 164 A HN 0.819 nan 8.150 nan 0.000 0.414 165 R N 0.414 121.066 120.500 0.254 0.000 2.854 165 R HA 0.824 5.210 4.340 0.076 0.000 0.271 165 R C 0.667 177.182 176.300 0.359 0.000 0.996 165 R CA -0.178 56.107 56.100 0.309 0.000 0.961 165 R CB 0.979 31.400 30.300 0.200 0.000 1.182 165 R HN 2.412 nan 8.270 nan 0.000 0.479 166 G N 1.002 110.031 108.800 0.382 0.000 2.614 166 G HA2 -0.291 3.715 3.960 0.076 0.000 0.303 166 G HA3 -0.291 3.715 3.960 0.076 0.000 0.303 166 G C -0.076 175.019 174.900 0.326 0.000 1.270 166 G CA 0.137 45.417 45.100 0.299 0.000 0.988 166 G HN 1.081 nan 8.290 nan 0.000 0.551 167 A N 1.201 124.134 122.820 0.188 0.000 2.454 167 A HA 0.575 4.940 4.320 0.076 0.000 0.260 167 A C 0.786 178.459 177.584 0.148 0.000 1.106 167 A CA 1.022 53.114 52.037 0.092 0.000 0.780 167 A CB -0.163 18.858 19.000 0.035 0.000 1.044 167 A HN 1.840 nan 8.150 nan 0.000 0.498 168 H N 1.722 120.811 119.070 0.032 0.000 2.904 168 H HA 0.374 4.976 4.556 0.077 0.000 0.242 168 H C 0.655 176.002 175.328 0.032 0.000 1.193 168 H CA 0.274 56.344 56.048 0.036 0.000 0.946 168 H CB -0.321 29.466 29.762 0.040 0.000 2.135 168 H HN 1.527 nan 8.280 nan 0.000 0.652 169 G N 1.568 110.296 108.800 -0.121 0.000 2.159 169 G HA2 -0.258 3.748 3.960 0.076 0.000 0.227 169 G HA3 -0.258 3.748 3.960 0.076 0.000 0.227 169 G C -0.388 174.483 174.900 -0.049 0.000 0.986 169 G CA 0.290 45.360 45.100 -0.049 0.000 0.651 169 G HN 0.765 nan 8.290 nan 0.000 0.523 170 D N -1.067 119.259 120.400 -0.124 0.000 2.758 170 D HA 0.552 5.238 4.640 0.076 0.000 0.279 170 D C -0.053 176.228 176.300 -0.033 0.000 1.111 170 D CA -0.598 53.411 54.000 0.015 0.000 1.109 170 D CB 0.002 40.968 40.800 0.276 0.000 1.428 170 D HN -0.143 nan 8.370 nan 0.000 0.586 171 D N -1.934 118.512 120.400 0.077 0.000 2.370 171 D HA 0.115 4.801 4.640 0.076 0.000 0.230 171 D C -0.476 175.635 176.300 -0.314 0.000 1.143 171 D CA 0.101 54.044 54.000 -0.096 0.000 0.834 171 D CB -0.032 40.702 40.800 -0.109 0.000 0.944 171 D HN 0.275 nan 8.370 nan 0.000 0.504 172 H N 0.140 119.046 119.070 -0.274 0.000 2.336 172 H HA 0.435 5.038 4.556 0.078 0.000 0.230 172 H C -0.120 174.927 175.328 -0.468 0.000 1.426 172 H CA -0.674 55.104 56.048 -0.450 0.000 1.359 172 H CB 0.421 29.623 29.762 -0.932 0.000 1.555 172 H HN 0.035 nan 8.280 nan 0.000 0.512 173 A N 1.735 124.421 122.820 -0.223 0.000 2.531 173 A HA 0.197 4.562 4.320 0.076 0.000 0.236 173 A C 0.005 177.585 177.584 -0.007 0.000 1.062 173 A CA 0.195 52.165 52.037 -0.112 0.000 0.760 173 A CB -0.057 18.922 19.000 -0.035 0.000 0.995 173 A HN 0.453 nan 8.150 nan 0.000 0.501 174 F N 0.278 120.374 119.950 0.244 0.000 2.375 174 F HA 0.290 4.862 4.527 0.075 0.000 0.313 174 F C 1.141 177.006 175.800 0.108 0.000 1.176 174 F CA -0.115 57.989 58.000 0.173 0.000 1.142 174 F CB 1.123 40.232 39.000 0.182 0.000 1.275 174 F HN 0.714 nan 8.300 nan 0.000 0.544 175 D N -0.349 120.240 120.400 0.316 0.000 2.571 175 D HA 0.341 5.027 4.640 0.076 0.000 0.239 175 D C 0.506 176.871 176.300 0.109 0.000 1.267 175 D CA 0.122 54.221 54.000 0.165 0.000 0.823 175 D CB 0.143 41.018 40.800 0.126 0.000 1.056 175 D HN 0.772 nan 8.370 nan 0.000 0.494 176 G N 1.011 109.880 108.800 0.114 0.000 2.693 176 G HA2 -0.276 3.730 3.960 0.076 0.000 0.226 176 G HA3 -0.276 3.730 3.960 0.076 0.000 0.226 176 G C -0.451 174.457 174.900 0.012 0.000 1.354 176 G CA -0.465 44.671 45.100 0.060 0.000 0.873 176 G HN 0.500 nan 8.290 nan 0.000 0.562 177 K N 0.842 121.236 120.400 -0.011 0.000 2.448 177 K HA 0.480 4.846 4.320 0.076 0.000 0.278 177 K C 1.146 177.715 176.600 -0.052 0.000 1.009 177 K CA 1.327 57.583 56.287 -0.052 0.000 0.995 177 K CB -0.154 32.316 32.500 -0.049 0.000 0.917 177 K HN 2.516 nan 8.250 nan 0.000 0.481 178 G N 2.302 111.047 108.800 -0.091 0.000 2.725 178 G HA2 0.048 4.054 3.960 0.076 0.000 0.220 178 G HA3 0.048 4.054 3.960 0.076 0.000 0.220 178 G C 0.480 175.353 174.900 -0.045 0.000 1.357 178 G CA -0.422 44.634 45.100 -0.073 0.000 0.866 178 G HN 1.343 nan 8.290 nan 0.000 0.548 179 G N -0.702 108.086 108.800 -0.021 0.000 2.591 179 G HA2 -0.147 3.858 3.960 0.076 0.000 0.298 179 G HA3 -0.147 3.858 3.960 0.076 0.000 0.298 179 G C 0.730 175.637 174.900 0.012 0.000 1.195 179 G CA 0.804 45.908 45.100 0.007 0.000 0.989 179 G HN 1.810 nan 8.290 nan 0.000 0.551 180 I N 2.388 122.993 120.570 0.060 0.000 2.587 180 I HA 0.135 4.351 4.170 0.076 0.000 0.284 180 I C 1.647 177.784 176.117 0.034 0.000 1.134 180 I CA 0.056 61.420 61.300 0.107 0.000 1.410 180 I CB 0.600 38.748 38.000 0.247 0.000 1.392 180 I HN 0.400 nan 8.210 nan 0.000 0.545 181 L N 6.455 127.682 121.223 0.006 0.000 2.408 181 L HA 0.429 4.815 4.340 0.076 0.000 0.215 181 L C 0.802 177.685 176.870 0.022 0.000 1.081 181 L CA 0.167 54.985 54.840 -0.037 0.000 0.840 181 L CB -0.137 41.891 42.059 -0.051 0.000 1.002 181 L HN 0.771 nan 8.230 nan 0.000 0.468 182 A N -0.727 122.130 122.820 0.063 0.000 2.567 182 A HA 0.605 4.970 4.320 0.076 0.000 0.291 182 A C -1.662 176.022 177.584 0.167 0.000 1.048 182 A CA -0.545 51.484 52.037 -0.014 0.000 0.661 182 A CB 0.886 19.652 19.000 -0.389 0.000 1.288 182 A HN 0.402 nan 8.150 nan 0.000 0.424 183 H N -1.226 117.795 119.070 -0.083 0.000 3.017 183 H HA 0.937 5.540 4.556 0.078 0.000 0.346 183 H C -0.798 174.217 175.328 -0.523 0.000 1.286 183 H CA -0.420 55.474 56.048 -0.257 0.000 1.120 183 H CB 1.549 31.134 29.762 -0.295 0.000 1.860 183 H HN 1.822 nan 8.280 nan 0.000 0.542 184 A N 1.237 123.620 122.820 -0.728 0.000 2.587 184 A HA 0.620 4.986 4.320 0.076 0.000 0.293 184 A C -1.939 175.181 177.584 -0.774 0.000 1.087 184 A CA -0.845 50.732 52.037 -0.767 0.000 0.692 184 A CB 1.135 19.932 19.000 -0.340 0.000 1.291 184 A HN 0.431 nan 8.150 nan 0.000 0.407 185 F N 0.877 120.648 119.950 -0.298 0.000 2.422 185 F HA 0.583 5.155 4.527 0.075 0.000 0.333 185 F C 1.298 177.010 175.800 -0.146 0.000 1.095 185 F CA 0.021 57.891 58.000 -0.218 0.000 1.038 185 F CB 1.708 40.594 39.000 -0.190 0.000 1.156 185 F HN 0.778 nan 8.300 nan 0.000 0.483 186 G N 1.784 110.596 108.800 0.021 0.000 2.667 186 G HA2 0.355 4.361 3.960 0.076 0.000 0.250 186 G HA3 0.355 4.361 3.960 0.076 0.000 0.250 186 G C -2.753 172.044 174.900 -0.172 0.000 1.212 186 G CA -1.294 43.759 45.100 -0.077 0.000 0.874 186 G HN 0.334 nan 8.290 nan 0.000 0.561 187 P HA 0.340 nan 4.420 nan 0.000 0.264 187 P C 0.529 177.421 177.300 -0.681 0.000 1.183 187 P CA 1.018 63.500 63.100 -1.029 0.000 0.763 187 P CB 0.979 31.842 31.700 -1.395 0.000 0.807 188 G N 0.794 109.200 108.800 -0.658 0.000 2.320 188 G HA2 0.360 4.366 3.960 0.076 0.000 0.297 188 G HA3 0.360 4.366 3.960 0.076 0.000 0.297 188 G C -0.722 174.153 174.900 -0.042 0.000 1.344 188 G CA -0.332 44.608 45.100 -0.266 0.000 0.851 188 G HN 0.538 nan 8.290 nan 0.000 0.567 189 S N -0.547 115.152 115.700 -0.001 0.000 2.608 189 S HA 0.666 5.182 4.470 0.076 0.000 0.261 189 S C 1.606 176.220 174.600 0.023 0.000 1.314 189 S CA 1.055 59.286 58.200 0.052 0.000 0.992 189 S CB 0.932 64.147 63.200 0.025 0.000 0.935 189 S HN 2.839 nan 8.310 nan 0.000 0.564 190 G N 1.585 110.406 108.800 0.035 0.000 2.596 190 G HA2 -0.362 3.644 3.960 0.076 0.000 0.304 190 G HA3 -0.362 3.644 3.960 0.076 0.000 0.304 190 G C 0.641 175.540 174.900 -0.003 0.000 1.189 190 G CA 0.867 45.968 45.100 0.002 0.000 0.986 190 G HN 1.772 nan 8.290 nan 0.000 0.548 191 I N 1.501 122.010 120.570 -0.101 0.000 3.291 191 I HA 0.473 4.688 4.170 0.076 0.000 0.279 191 I C 1.702 177.728 176.117 -0.151 0.000 1.294 191 I CA 0.764 61.959 61.300 -0.175 0.000 1.428 191 I CB -0.904 36.834 38.000 -0.435 0.000 1.070 191 I HN 0.884 nan 8.210 nan 0.000 0.478 192 G N 0.920 109.670 108.800 -0.083 0.000 2.321 192 G HA2 0.319 4.325 3.960 0.076 0.000 0.237 192 G HA3 0.319 4.325 3.960 0.076 0.000 0.237 192 G C 1.107 176.135 174.900 0.213 0.000 1.282 192 G CA 0.229 45.337 45.100 0.014 0.000 0.886 192 G HN 0.995 nan 8.290 nan 0.000 0.528 193 G N 2.119 111.072 108.800 0.255 0.000 2.284 193 G HA2 -0.275 3.730 3.960 0.076 0.000 0.247 193 G HA3 -0.275 3.730 3.960 0.076 0.000 0.247 193 G C 0.315 175.383 174.900 0.279 0.000 1.012 193 G CA 0.465 45.823 45.100 0.430 0.000 0.618 193 G HN 0.827 nan 8.290 nan 0.000 0.521 194 D N 1.242 121.788 120.400 0.243 0.000 2.399 194 D HA 0.576 5.262 4.640 0.076 0.000 0.241 194 D C 0.508 176.772 176.300 -0.060 0.000 1.133 194 D CA 1.127 55.225 54.000 0.164 0.000 0.890 194 D CB 1.308 42.239 40.800 0.219 0.000 1.201 194 D HN 0.921 nan 8.370 nan 0.000 0.432 195 A N 2.433 125.207 122.820 -0.076 0.000 2.335 195 A HA 0.463 4.828 4.320 0.076 0.000 0.304 195 A C -1.002 176.461 177.584 -0.201 0.000 1.118 195 A CA -0.649 51.213 52.037 -0.292 0.000 0.757 195 A CB 0.601 19.498 19.000 -0.171 0.000 1.188 195 A HN 0.664 nan 8.150 nan 0.000 0.460 196 H N 1.025 119.739 119.070 -0.593 0.000 2.466 196 H HA 0.548 5.150 4.556 0.076 0.000 0.338 196 H C -1.519 173.509 175.328 -0.501 0.000 1.091 196 H CA -0.470 55.357 56.048 -0.368 0.000 1.207 196 H CB 1.779 31.412 29.762 -0.215 0.000 1.466 196 H HN 0.593 nan 8.280 nan 0.000 0.493 197 F N 1.118 120.941 119.950 -0.213 0.000 2.482 197 F HA 0.090 4.662 4.527 0.074 0.000 0.331 197 F C 0.337 175.993 175.800 -0.239 0.000 1.115 197 F CA -0.996 56.777 58.000 -0.378 0.000 0.955 197 F CB 1.358 39.706 39.000 -1.087 0.000 1.136 197 F HN 0.515 nan 8.300 nan 0.000 0.452 198 D N 2.659 122.861 120.400 -0.331 0.000 2.346 198 D HA -0.021 4.665 4.640 0.076 0.000 0.260 198 D C 1.047 177.471 176.300 0.208 0.000 1.252 198 D CA 0.337 53.953 54.000 -0.640 0.000 0.895 198 D CB 0.983 41.194 40.800 -0.983 0.000 1.097 198 D HN 0.579 nan 8.370 nan 0.000 0.489 199 E N 2.481 122.829 120.200 0.246 0.000 2.338 199 E HA -0.138 4.258 4.350 0.076 0.000 0.197 199 E C 0.657 177.374 176.600 0.194 0.000 1.007 199 E CA 0.872 57.483 56.400 0.352 0.000 0.849 199 E CB 0.150 30.010 29.700 0.267 0.000 0.774 199 E HN 0.424 nan 8.360 nan 0.000 0.506 200 D N 0.586 121.039 120.400 0.087 0.000 2.371 200 D HA -0.059 4.627 4.640 0.076 0.000 0.221 200 D C 0.025 176.286 176.300 -0.065 0.000 0.986 200 D CA 0.455 54.471 54.000 0.027 0.000 0.899 200 D CB 0.058 40.875 40.800 0.028 0.000 0.902 200 D HN 0.229 nan 8.370 nan 0.000 0.530 201 E N -0.040 120.054 120.200 -0.177 0.000 2.345 201 E HA 0.144 4.540 4.350 0.076 0.000 0.259 201 E C -0.349 175.985 176.600 -0.443 0.000 1.117 201 E CA -0.589 55.528 56.400 -0.470 0.000 0.913 201 E CB 0.690 29.772 29.700 -1.031 0.000 1.057 201 E HN -0.047 nan 8.360 nan 0.000 0.432 202 F N 1.533 121.127 119.950 -0.592 0.000 2.308 202 F HA 0.279 4.854 4.527 0.080 0.000 0.370 202 F C -0.994 174.531 175.800 -0.460 0.000 1.100 202 F CA -1.193 56.571 58.000 -0.392 0.000 1.108 202 F CB 0.291 39.163 39.000 -0.212 0.000 1.293 202 F HN 0.305 nan 8.300 nan 0.000 0.478 203 W N 5.019 125.987 121.300 -0.554 0.000 2.238 203 W HA 0.469 5.176 4.660 0.077 0.000 0.321 203 W C 0.402 176.530 176.519 -0.651 0.000 1.293 203 W CA -0.144 56.934 57.345 -0.445 0.000 1.204 203 W CB 1.219 30.518 29.460 -0.268 0.000 1.167 203 W HN 0.604 nan 8.180 nan 0.000 0.553 204 T N -2.177 112.247 114.554 -0.216 0.000 2.812 204 T HA 0.356 4.752 4.350 0.076 0.000 0.294 204 T C 0.636 175.244 174.700 -0.154 0.000 1.159 204 T CA -0.302 61.592 62.100 -0.344 0.000 1.008 204 T CB 1.392 69.812 68.868 -0.748 0.000 1.289 204 T HN 0.412 nan 8.240 nan 0.000 0.514 205 T N -1.558 112.916 114.554 -0.133 0.000 3.107 205 T HA 0.215 4.611 4.350 0.076 0.000 0.249 205 T C 0.866 175.640 174.700 0.123 0.000 1.096 205 T CA 0.490 62.623 62.100 0.055 0.000 1.012 205 T CB -0.759 68.192 68.868 0.138 0.000 0.977 205 T HN 0.932 nan 8.240 nan 0.000 0.527 206 H N -0.276 118.854 119.070 0.100 0.000 3.747 206 H HA 0.525 5.126 4.556 0.075 0.000 0.343 206 H C 1.166 176.401 175.328 -0.155 0.000 1.692 206 H CA -0.023 56.056 56.048 0.051 0.000 1.262 206 H CB 0.618 30.388 29.762 0.013 0.000 1.557 206 H HN 0.120 nan 8.280 nan 0.000 0.722 207 S N -0.412 115.158 115.700 -0.218 0.000 2.496 207 S HA 0.143 4.659 4.470 0.076 0.000 0.224 207 S C 1.201 175.626 174.600 -0.292 0.000 0.996 207 S CA 0.119 57.793 58.200 -0.876 0.000 0.927 207 S CB -0.675 62.068 63.200 -0.763 0.000 0.774 207 S HN 0.801 nan 8.310 nan 0.000 0.524 208 G N 0.417 109.267 108.800 0.084 0.000 2.569 208 G HA2 0.482 4.488 3.960 0.076 0.000 0.249 208 G HA3 0.482 4.488 3.960 0.076 0.000 0.249 208 G C 0.870 175.756 174.900 -0.024 0.000 1.216 208 G CA -0.151 45.012 45.100 0.105 0.000 0.845 208 G HN 1.017 nan 8.290 nan 0.000 0.568 209 G N -0.056 108.778 108.800 0.058 0.000 2.634 209 G HA2 -0.171 3.835 3.960 0.076 0.000 0.309 209 G HA3 -0.171 3.835 3.960 0.076 0.000 0.309 209 G C 0.266 175.081 174.900 -0.141 0.000 1.265 209 G CA 0.747 45.853 45.100 0.009 0.000 0.998 209 G HN 1.393 nan 8.290 nan 0.000 0.551 210 T N 1.687 116.049 114.554 -0.320 0.000 2.792 210 T HA 0.470 4.865 4.350 0.076 0.000 0.280 210 T C 0.184 174.836 174.700 -0.080 0.000 0.990 210 T CA -0.446 61.400 62.100 -0.425 0.000 0.960 210 T CB 1.365 69.680 68.868 -0.921 0.000 0.939 210 T HN 0.699 nan 8.240 nan 0.000 0.439 211 N N 3.189 122.022 118.700 0.221 0.000 2.452 211 N HA 0.021 4.807 4.740 0.076 0.000 0.266 211 N C 0.935 176.684 175.510 0.399 0.000 1.175 211 N CA -0.317 52.935 53.050 0.337 0.000 0.945 211 N CB 0.849 39.660 38.487 0.540 0.000 1.063 211 N HN 0.451 nan 8.380 nan 0.000 0.472 212 L N 6.745 128.177 121.223 0.348 0.000 2.017 212 L HA -0.077 4.309 4.340 0.076 0.000 0.208 212 L C 1.955 178.869 176.870 0.072 0.000 1.073 212 L CA 1.686 56.644 54.840 0.197 0.000 0.745 212 L CB -1.029 41.032 42.059 0.004 0.000 0.894 212 L HN 0.687 nan 8.230 nan 0.000 0.432 213 F N -0.276 119.655 119.950 -0.031 0.000 2.065 213 F HA -0.291 4.266 4.527 0.051 0.000 0.298 213 F C 2.067 177.783 175.800 -0.141 0.000 1.112 213 F CA 2.145 60.070 58.000 -0.125 0.000 1.212 213 F CB -0.349 38.568 39.000 -0.139 0.000 0.975 213 F HN 0.071 nan 8.300 nan 0.000 0.476 214 L N -0.248 120.825 121.223 -0.250 0.000 2.046 214 L HA -0.227 4.159 4.340 0.076 0.000 0.208 214 L C 2.400 179.170 176.870 -0.167 0.000 1.077 214 L CA 1.848 56.446 54.840 -0.403 0.000 0.747 214 L CB -1.175 40.860 42.059 -0.040 0.000 0.896 214 L HN 0.221 nan 8.230 nan 0.000 0.432 215 T N -0.130 114.492 114.554 0.113 0.000 2.746 215 T HA -0.151 4.245 4.350 0.076 0.000 0.267 215 T C 2.003 176.796 174.700 0.156 0.000 1.039 215 T CA 1.289 63.524 62.100 0.225 0.000 1.142 215 T CB -0.238 68.901 68.868 0.451 0.000 0.866 215 T HN 0.441 nan 8.240 nan 0.000 0.444 216 A N 1.013 123.869 122.820 0.059 0.000 1.933 216 A HA -0.022 4.344 4.320 0.076 0.000 0.218 216 A C 2.574 180.050 177.584 -0.180 0.000 1.175 216 A CA 1.127 53.160 52.037 -0.007 0.000 0.628 216 A CB -0.989 17.884 19.000 -0.211 0.000 0.814 216 A HN 0.349 nan 8.150 nan 0.000 0.444 217 V N -0.421 119.277 119.914 -0.360 0.000 2.287 217 V HA -0.338 3.828 4.120 0.076 0.000 0.248 217 V C 2.455 178.629 176.094 0.133 0.000 1.053 217 V CA 2.588 64.731 62.300 -0.262 0.000 1.027 217 V CB -1.033 30.365 31.823 -0.708 0.000 0.646 217 V HN 0.883 nan 8.190 nan 0.000 0.447 218 H N 0.027 119.075 119.070 -0.038 0.000 2.321 218 H HA -0.150 4.451 4.556 0.074 0.000 0.300 218 H C 2.362 177.605 175.328 -0.142 0.000 1.087 218 H CA 1.895 57.936 56.048 -0.012 0.000 1.319 218 H CB 0.150 29.919 29.762 0.012 0.000 1.379 218 H HN 0.331 nan 8.280 nan 0.000 0.501 219 E N 0.569 120.821 120.200 0.086 0.000 2.077 219 E HA -0.145 4.251 4.350 0.076 0.000 0.193 219 E C 2.500 179.007 176.600 -0.155 0.000 0.989 219 E CA 1.167 57.551 56.400 -0.026 0.000 0.800 219 E CB -0.238 29.353 29.700 -0.183 0.000 0.746 219 E HN 0.633 nan 8.360 nan 0.000 0.452 220 I N 0.853 121.295 120.570 -0.213 0.000 2.361 220 I HA -0.173 4.043 4.170 0.076 0.000 0.251 220 I C 2.439 178.257 176.117 -0.497 0.000 1.133 220 I CA 1.089 62.175 61.300 -0.357 0.000 1.413 220 I CB -0.557 37.090 38.000 -0.588 0.000 1.073 220 I HN 0.106 nan 8.210 nan 0.000 0.424 221 G N 0.469 108.925 108.800 -0.573 0.000 2.476 221 G HA2 -0.283 3.723 3.960 0.076 0.000 0.218 221 G HA3 -0.283 3.723 3.960 0.076 0.000 0.218 221 G C 1.509 176.096 174.900 -0.522 0.000 1.164 221 G CA 0.907 45.480 45.100 -0.879 0.000 0.768 221 G HN 0.356 nan 8.290 nan 0.000 0.560 222 H N 0.847 119.714 119.070 -0.338 0.000 2.352 222 H HA -0.027 4.577 4.556 0.079 0.000 0.299 222 H C 3.037 178.257 175.328 -0.181 0.000 1.097 222 H CA 1.450 57.340 56.048 -0.263 0.000 1.311 222 H CB -0.615 28.993 29.762 -0.256 0.000 1.377 222 H HN 0.296 nan 8.280 nan 0.000 0.504 223 S N 0.502 116.194 115.700 -0.013 0.000 2.440 223 S HA -0.065 4.451 4.470 0.076 0.000 0.238 223 S C 2.197 176.942 174.600 0.243 0.000 1.010 223 S CA 0.669 58.934 58.200 0.109 0.000 0.972 223 S CB -0.114 63.163 63.200 0.128 0.000 0.774 223 S HN 0.297 nan 8.310 nan 0.000 0.501 224 L N -0.197 121.079 121.223 0.089 0.000 2.567 224 L HA 0.286 4.671 4.340 0.076 0.000 0.225 224 L C 1.682 178.634 176.870 0.136 0.000 1.119 224 L CA 0.475 55.444 54.840 0.215 0.000 0.871 224 L CB -0.045 42.020 42.059 0.011 0.000 1.036 224 L HN 0.496 nan 8.230 nan 0.000 0.459 225 G N 0.014 108.800 108.800 -0.024 0.000 2.205 225 G HA2 -0.175 3.831 3.960 0.076 0.000 0.180 225 G HA3 -0.175 3.831 3.960 0.076 0.000 0.180 225 G C 0.092 174.945 174.900 -0.079 0.000 1.004 225 G CA -0.627 44.430 45.100 -0.071 0.000 0.670 225 G HN 0.095 nan 8.290 nan 0.000 0.496 226 L N 1.195 122.351 121.223 -0.112 0.000 2.417 226 L HA 0.597 4.983 4.340 0.076 0.000 0.268 226 L C 1.476 178.317 176.870 -0.047 0.000 1.158 226 L CA 0.137 54.907 54.840 -0.117 0.000 0.819 226 L CB 0.911 42.837 42.059 -0.222 0.000 1.112 226 L HN 0.222 nan 8.230 nan 0.000 0.458 227 G N 0.246 109.022 108.800 -0.040 0.000 2.583 227 G HA2 0.330 4.335 3.960 0.076 0.000 0.280 227 G HA3 0.330 4.335 3.960 0.076 0.000 0.280 227 G C -0.771 174.132 174.900 0.004 0.000 1.376 227 G CA -0.558 44.519 45.100 -0.039 0.000 1.043 227 G HN 0.640 nan 8.290 nan 0.000 0.538 228 H N -1.027 118.100 119.070 0.095 0.000 2.562 228 H HA 0.437 5.038 4.556 0.075 0.000 0.352 228 H C 0.126 175.501 175.328 0.079 0.000 1.125 228 H CA -0.100 55.999 56.048 0.085 0.000 1.379 228 H CB 1.476 31.294 29.762 0.093 0.000 1.464 228 H HN 0.390 nan 8.280 nan 0.000 0.563 229 S N 0.550 116.407 115.700 0.262 0.000 2.565 229 S HA 0.091 4.606 4.470 0.076 0.000 0.290 229 S C 1.072 175.851 174.600 0.300 0.000 1.150 229 S CA -0.490 57.848 58.200 0.230 0.000 1.058 229 S CB 0.909 64.241 63.200 0.220 0.000 1.032 229 S HN 0.752 nan 8.310 nan 0.000 0.510 230 S N 2.030 117.883 115.700 0.255 0.000 2.558 230 S HA 0.077 4.592 4.470 0.076 0.000 0.217 230 S C 0.250 175.043 174.600 0.323 0.000 0.975 230 S CA -0.109 58.276 58.200 0.309 0.000 0.912 230 S CB -0.233 63.073 63.200 0.177 0.000 0.776 230 S HN 0.733 nan 8.310 nan 0.000 0.526 231 D N 3.405 123.932 120.400 0.210 0.000 2.325 231 D HA 0.242 4.927 4.640 0.076 0.000 0.251 231 D C -1.456 174.687 176.300 -0.261 0.000 1.196 231 D CA -2.327 51.672 54.000 -0.001 0.000 0.866 231 D CB 1.637 42.447 40.800 0.017 0.000 1.101 231 D HN 0.052 nan 8.370 nan 0.000 0.476 232 P HA -0.141 nan 4.420 nan 0.000 0.223 232 P C 0.649 177.633 177.300 -0.527 0.000 1.144 232 P CA 0.949 63.295 63.100 -1.256 0.000 0.783 232 P CB 0.386 31.576 31.700 -0.850 0.000 0.771 233 K N -0.541 119.696 120.400 -0.272 0.000 2.365 233 K HA 0.172 4.538 4.320 0.076 0.000 0.197 233 K C 1.161 177.724 176.600 -0.062 0.000 1.042 233 K CA 0.017 56.218 56.287 -0.143 0.000 0.987 233 K CB 0.008 32.440 32.500 -0.113 0.000 0.779 233 K HN 0.081 nan 8.250 nan 0.000 0.484 234 A N 0.994 123.814 122.820 -0.001 0.000 2.354 234 A HA 0.094 4.460 4.320 0.076 0.000 0.269 234 A C 1.220 178.914 177.584 0.183 0.000 1.109 234 A CA -0.322 51.772 52.037 0.094 0.000 0.800 234 A CB 0.995 20.080 19.000 0.142 0.000 1.045 234 A HN 0.021 nan 8.150 nan 0.000 0.489 235 V N 2.627 122.663 119.914 0.203 0.000 2.594 235 V HA -0.155 4.010 4.120 0.076 0.000 0.253 235 V C 1.660 177.974 176.094 0.368 0.000 1.069 235 V CA 1.910 64.384 62.300 0.291 0.000 1.082 235 V CB -0.439 31.588 31.823 0.340 0.000 0.680 235 V HN 0.793 nan 8.190 nan 0.000 0.469 236 M N -0.824 118.941 119.600 0.274 0.000 2.618 236 M HA 0.146 4.671 4.480 0.076 0.000 0.240 236 M C 0.546 177.048 176.300 0.336 0.000 1.123 236 M CA -0.364 55.040 55.300 0.172 0.000 1.060 236 M CB -1.302 31.331 32.600 0.055 0.000 1.535 236 M HN 0.345 nan 8.290 nan 0.000 0.507 237 F N 5.046 125.103 119.950 0.178 0.000 2.578 237 F HA 0.154 4.725 4.527 0.074 0.000 0.381 237 F C -1.567 174.262 175.800 0.049 0.000 1.069 237 F CA -2.122 55.933 58.000 0.092 0.000 1.231 237 F CB 0.604 39.635 39.000 0.052 0.000 1.086 237 F HN 0.002 nan 8.300 nan 0.000 0.564 238 P HA 0.133 nan 4.420 nan 0.000 0.218 238 P C -1.152 175.828 177.300 -0.533 0.000 1.793 238 P CA 0.008 62.706 63.100 -0.670 0.000 0.941 238 P CB -0.007 31.004 31.700 -1.148 0.000 1.919 239 T N 0.674 115.031 114.554 -0.328 0.000 3.071 239 T HA 0.169 4.565 4.350 0.076 0.000 0.311 239 T C -1.309 173.442 174.700 0.085 0.000 1.042 239 T CA -0.410 61.643 62.100 -0.078 0.000 1.028 239 T CB 0.943 69.821 68.868 0.016 0.000 1.068 239 T HN 0.013 nan 8.240 nan 0.000 0.451 240 Y N 3.440 123.729 120.300 -0.019 0.000 2.377 240 Y HA 0.523 5.117 4.550 0.074 0.000 0.330 240 Y C 0.206 176.151 175.900 0.075 0.000 1.108 240 Y CA 0.162 58.272 58.100 0.016 0.000 1.308 240 Y CB 0.452 38.911 38.460 -0.003 0.000 1.216 240 Y HN 0.485 nan 8.280 nan 0.000 0.518 241 K N 6.532 126.555 120.400 -0.628 0.000 2.553 241 K HA 0.156 4.522 4.320 0.076 0.000 0.250 241 K C -1.916 174.332 176.600 -0.587 0.000 0.953 241 K CA -0.860 55.151 56.287 -0.461 0.000 0.800 241 K CB 0.967 33.388 32.500 -0.133 0.000 1.243 241 K HN 0.707 nan 8.250 nan 0.000 0.435 242 Y N 4.216 124.206 120.300 -0.516 0.000 2.511 242 Y HA 0.226 4.823 4.550 0.079 0.000 0.332 242 Y C -0.413 175.439 175.900 -0.080 0.000 1.177 242 Y CA 0.412 58.372 58.100 -0.232 0.000 1.422 242 Y CB 0.590 39.047 38.460 -0.005 0.000 1.271 242 Y HN 0.267 nan 8.280 nan 0.000 0.550 243 V N 2.887 122.314 119.914 -0.811 0.000 3.040 243 V HA 0.373 4.538 4.120 0.076 0.000 0.312 243 V C -0.514 175.097 176.094 -0.805 0.000 1.115 243 V CA -1.372 60.605 62.300 -0.539 0.000 0.998 243 V CB 1.828 33.546 31.823 -0.175 0.000 1.042 243 V HN 0.716 nan 8.190 nan 0.000 0.433 244 D N 1.599 121.822 120.400 -0.296 0.000 2.451 244 D HA 0.070 4.756 4.640 0.076 0.000 0.254 244 D C 1.317 177.608 176.300 -0.015 0.000 1.204 244 D CA 0.647 54.600 54.000 -0.079 0.000 0.896 244 D CB 1.061 41.887 40.800 0.044 0.000 1.136 244 D HN 0.750 nan 8.370 nan 0.000 0.499 245 I N 1.666 122.257 120.570 0.035 0.000 2.617 245 I HA -0.120 4.096 4.170 0.076 0.000 0.256 245 I C 1.422 177.536 176.117 -0.005 0.000 1.167 245 I CA 0.367 61.706 61.300 0.065 0.000 1.469 245 I CB -0.140 37.886 38.000 0.043 0.000 1.098 245 I HN 0.144 nan 8.210 nan 0.000 0.436 246 N N 1.514 120.225 118.700 0.018 0.000 2.381 246 N HA -0.102 4.684 4.740 0.076 0.000 0.182 246 N C 1.266 176.790 175.510 0.023 0.000 1.025 246 N CA 1.994 55.045 53.050 0.003 0.000 0.888 246 N CB -0.176 38.329 38.487 0.029 0.000 0.965 246 N HN 0.654 nan 8.380 nan 0.000 0.438 247 T N -2.808 111.777 114.554 0.052 0.000 3.252 247 T HA 0.186 4.581 4.350 0.076 0.000 0.286 247 T C 0.105 174.836 174.700 0.052 0.000 1.013 247 T CA -0.681 61.441 62.100 0.037 0.000 0.914 247 T CB -0.835 68.039 68.868 0.012 0.000 1.131 247 T HN 0.013 nan 8.240 nan 0.000 0.529 248 F N 3.591 123.532 119.950 -0.015 0.000 2.607 248 F HA 0.446 5.003 4.527 0.050 0.000 0.374 248 F C 0.208 175.998 175.800 -0.016 0.000 1.104 248 F CA -0.214 57.792 58.000 0.010 0.000 1.296 248 F CB 0.465 39.555 39.000 0.150 0.000 1.085 248 F HN -0.014 nan 8.300 nan 0.000 0.584 249 R N 6.668 126.532 120.500 -1.061 0.000 2.673 249 R HA 0.401 4.786 4.340 0.076 0.000 0.281 249 R C -1.076 174.556 176.300 -1.113 0.000 0.991 249 R CA -1.085 54.512 56.100 -0.838 0.000 0.896 249 R CB 1.683 31.746 30.300 -0.396 0.000 1.201 249 R HN 0.744 nan 8.270 nan 0.000 0.457 250 L N 1.691 122.506 121.223 -0.681 0.000 2.483 250 L HA 0.077 4.462 4.340 0.076 0.000 0.276 250 L C 1.277 177.991 176.870 -0.261 0.000 1.213 250 L CA 0.206 54.807 54.840 -0.399 0.000 0.843 250 L CB 0.357 42.262 42.059 -0.257 0.000 1.107 250 L HN 0.733 nan 8.230 nan 0.000 0.487 251 S N 1.711 117.319 115.700 -0.153 0.000 2.624 251 S HA 0.324 4.840 4.470 0.076 0.000 0.263 251 S C 1.106 175.680 174.600 -0.044 0.000 1.287 251 S CA -0.224 57.920 58.200 -0.094 0.000 0.990 251 S CB 1.501 64.670 63.200 -0.052 0.000 0.950 251 S HN 0.693 nan 8.310 nan 0.000 0.561 252 A N 0.752 123.552 122.820 -0.033 0.000 1.940 252 A HA -0.135 4.231 4.320 0.076 0.000 0.219 252 A C 1.797 179.394 177.584 0.022 0.000 1.176 252 A CA 2.177 54.210 52.037 -0.008 0.000 0.631 252 A CB -1.512 17.482 19.000 -0.011 0.000 0.814 252 A HN 1.013 nan 8.150 nan 0.000 0.446 253 D N -0.334 120.082 120.400 0.027 0.000 2.117 253 D HA -0.153 4.533 4.640 0.076 0.000 0.197 253 D C 1.381 177.734 176.300 0.090 0.000 0.987 253 D CA 1.525 55.557 54.000 0.054 0.000 0.829 253 D CB -0.097 40.736 40.800 0.056 0.000 0.961 253 D HN 0.409 nan 8.370 nan 0.000 0.460 254 D N -0.120 120.344 120.400 0.105 0.000 2.097 254 D HA -0.137 4.549 4.640 0.076 0.000 0.195 254 D C 2.301 178.734 176.300 0.221 0.000 0.989 254 D CA 0.763 54.878 54.000 0.192 0.000 0.827 254 D CB -0.227 40.684 40.800 0.184 0.000 0.966 254 D HN 0.386 nan 8.370 nan 0.000 0.456 255 I N 1.334 121.985 120.570 0.134 0.000 2.226 255 I HA -0.257 3.959 4.170 0.076 0.000 0.245 255 I C 2.663 178.857 176.117 0.130 0.000 1.100 255 I CA 1.065 62.445 61.300 0.134 0.000 1.374 255 I CB -0.211 37.827 38.000 0.064 0.000 1.057 255 I HN 0.018 nan 8.210 nan 0.000 0.413 256 R N 1.227 121.783 120.500 0.094 0.000 2.092 256 R HA -0.041 4.345 4.340 0.076 0.000 0.231 256 R C 2.256 178.607 176.300 0.086 0.000 1.119 256 R CA 1.426 57.572 56.100 0.077 0.000 0.970 256 R CB -1.226 29.105 30.300 0.053 0.000 0.864 256 R HN 0.291 nan 8.270 nan 0.000 0.440 257 G N 1.782 110.643 108.800 0.101 0.000 2.433 257 G HA2 -0.274 3.731 3.960 0.076 0.000 0.216 257 G HA3 -0.274 3.731 3.960 0.076 0.000 0.216 257 G C 1.349 176.311 174.900 0.103 0.000 1.186 257 G CA 0.873 46.026 45.100 0.089 0.000 0.779 257 G HN 0.287 nan 8.290 nan 0.000 0.543 258 I N 0.518 121.196 120.570 0.180 0.000 2.353 258 I HA -0.043 4.173 4.170 0.076 0.000 0.248 258 I C 2.707 178.969 176.117 0.243 0.000 1.119 258 I CA 1.129 62.569 61.300 0.234 0.000 1.417 258 I CB -0.110 38.115 38.000 0.376 0.000 1.078 258 I HN 0.229 nan 8.210 nan 0.000 0.421 259 Q N -0.682 119.231 119.800 0.187 0.000 2.435 259 Q HA -0.070 4.316 4.340 0.076 0.000 0.207 259 Q C 2.133 178.185 176.000 0.088 0.000 0.956 259 Q CA 1.109 57.002 55.803 0.150 0.000 0.917 259 Q CB -0.120 28.692 28.738 0.124 0.000 0.997 259 Q HN 0.639 nan 8.270 nan 0.000 0.497 260 S N -0.282 115.453 115.700 0.059 0.000 2.489 260 S HA 0.007 4.523 4.470 0.076 0.000 0.228 260 S C 1.671 176.242 174.600 -0.048 0.000 0.995 260 S CA 0.459 58.665 58.200 0.010 0.000 0.934 260 S CB 0.019 63.223 63.200 0.007 0.000 0.771 260 S HN 0.305 nan 8.310 nan 0.000 0.522 261 L N -1.501 119.677 121.223 -0.075 0.000 2.425 261 L HA 0.420 4.806 4.340 0.076 0.000 0.215 261 L C -0.235 176.319 176.870 -0.527 0.000 1.065 261 L CA 0.159 54.804 54.840 -0.325 0.000 0.842 261 L CB 0.122 41.943 42.059 -0.397 0.000 1.033 261 L HN 0.264 nan 8.230 nan 0.000 0.474 262 Y N -0.440 119.898 120.300 0.064 0.000 2.524 262 Y HA 0.622 5.224 4.550 0.087 0.000 0.347 262 Y C 0.715 176.662 175.900 0.079 0.000 1.005 262 Y CA -0.706 57.445 58.100 0.086 0.000 1.025 262 Y CB 1.498 40.027 38.460 0.114 0.000 1.275 262 Y HN 0.114 nan 8.280 nan 0.000 0.460 263 G N 0.000 108.940 108.800 0.233 0.000 5.446 263 G HA2 0.000 4.006 3.960 0.076 0.000 0.244 263 G HA3 0.000 4.006 3.960 0.076 0.000 0.244 263 G CA 0.000 45.186 45.100 0.143 0.000 0.502 263 G HN 0.000 nan 8.290 nan 0.000 0.925