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 1utt_1_A DATA FIRST_RESID 106 DATA SEQUENCE GPVWRKHYIT YRINNYTPDM NREDVDYAIR KAFQVWSNVT PLKFSKINTG DATA SEQUENCE MADILVVFAR GAHGDFHAFD GKGGILAHAF GPGSGIGGDA HFDEDEFWTT DATA SEQUENCE HSGGTNLFLT AVHEIGHSLG LGHSSDPKAV MFPTYKYVDI NTFRLSADDI DATA SEQUENCE RGIQSLYGD 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 3.960 3.960 -0.000 0.000 0.244 106 G C 0.000 174.837 174.900 -0.105 0.000 0.946 106 G CA 0.000 45.050 45.100 -0.084 0.000 0.502 107 P HA 0.531 nan 4.420 nan 0.000 0.266 107 P C -0.863 176.330 177.300 -0.179 0.000 1.195 107 P CA 0.090 63.091 63.100 -0.164 0.000 0.768 107 P CB 1.910 33.496 31.700 -0.190 0.000 0.838 108 V N 3.305 123.100 119.914 -0.198 0.000 3.048 108 V HA 0.431 4.551 4.120 -0.000 0.000 0.303 108 V C -1.576 174.469 176.094 -0.083 0.000 1.214 108 V CA -0.908 61.315 62.300 -0.129 0.000 0.984 108 V CB 1.412 33.143 31.823 -0.154 0.000 1.054 108 V HN 0.549 nan 8.190 nan 0.000 0.430 109 W N 4.603 126.046 121.300 0.239 0.000 2.190 109 W HA 0.493 5.153 4.660 -0.000 0.000 0.330 109 W C 1.161 177.778 176.519 0.163 0.000 1.299 109 W CA -0.360 57.105 57.345 0.200 0.000 1.215 109 W CB 0.602 30.190 29.460 0.213 0.000 1.147 109 W HN 0.416 nan 8.180 nan 0.000 0.563 110 R N 2.753 123.441 120.500 0.314 0.000 2.702 110 R HA 0.137 4.477 4.340 -0.000 0.000 0.314 110 R C -0.323 176.027 176.300 0.083 0.000 1.152 110 R CA -0.170 56.018 56.100 0.147 0.000 1.097 110 R CB -0.313 30.035 30.300 0.080 0.000 1.343 110 R HN 0.469 nan 8.270 nan 0.000 0.575 111 K N -1.704 118.754 120.400 0.097 0.000 2.579 111 K HA 0.310 4.630 4.320 -0.000 0.000 0.284 111 K C -0.380 176.151 176.600 -0.116 0.000 0.990 111 K CA -0.989 55.268 56.287 -0.050 0.000 0.880 111 K CB 1.136 33.668 32.500 0.054 0.000 1.488 111 K HN -0.181 nan 8.250 nan 0.000 0.425 112 H N -0.124 118.906 119.070 -0.067 0.000 2.516 112 H HA 0.123 4.679 4.556 -0.000 0.000 0.284 112 H C -0.224 174.845 175.328 -0.432 0.000 0.999 112 H CA 0.549 56.432 56.048 -0.275 0.000 1.303 112 H CB 0.115 29.661 29.762 -0.360 0.000 1.452 112 H HN 0.438 nan 8.280 nan 0.000 0.530 113 Y N 1.266 121.536 120.300 -0.051 0.000 2.504 113 Y HA 0.275 4.825 4.550 -0.000 0.000 0.351 113 Y C 0.260 176.056 175.900 -0.173 0.000 0.988 113 Y CA -0.130 57.896 58.100 -0.124 0.000 1.239 113 Y CB 0.403 38.819 38.460 -0.072 0.000 1.128 113 Y HN -0.110 nan 8.280 nan 0.000 0.525 114 I N 3.506 124.002 120.570 -0.123 0.000 2.433 114 I HA 0.340 4.510 4.170 -0.000 0.000 0.292 114 I C -0.072 176.022 176.117 -0.038 0.000 1.001 114 I CA -0.773 60.427 61.300 -0.166 0.000 1.119 114 I CB 2.092 39.932 38.000 -0.267 0.000 1.289 114 I HN 0.481 nan 8.210 nan 0.000 0.438 115 T N 2.533 117.036 114.554 -0.085 0.000 2.925 115 T HA 0.688 5.038 4.350 -0.000 0.000 0.285 115 T C -0.777 173.899 174.700 -0.041 0.000 1.021 115 T CA -0.576 61.474 62.100 -0.083 0.000 1.042 115 T CB 1.626 70.434 68.868 -0.101 0.000 1.037 115 T HN 0.500 nan 8.240 nan 0.000 0.481 116 Y N -0.544 119.655 120.300 -0.167 0.000 2.553 116 Y HA 0.830 5.379 4.550 -0.000 0.000 0.347 116 Y C -0.626 175.255 175.900 -0.032 0.000 1.019 116 Y CA -1.575 56.464 58.100 -0.102 0.000 1.032 116 Y CB 1.751 40.103 38.460 -0.179 0.000 1.284 116 Y HN 0.988 nan 8.280 nan 0.000 0.466 117 R N 3.134 123.713 120.500 0.132 0.000 2.621 117 R HA 0.609 4.949 4.340 -0.000 0.000 0.284 117 R C -1.955 174.433 176.300 0.147 0.000 0.998 117 R CA -0.770 55.362 56.100 0.054 0.000 0.895 117 R CB 1.592 31.909 30.300 0.027 0.000 1.195 117 R HN 0.969 nan 8.270 nan 0.000 0.450 118 I N 4.742 125.376 120.570 0.106 0.000 2.308 118 I HA 0.023 4.193 4.170 -0.000 0.000 0.293 118 I C 1.141 177.244 176.117 -0.024 0.000 1.078 118 I CA -0.228 61.076 61.300 0.006 0.000 1.292 118 I CB 1.069 38.969 38.000 -0.165 0.000 1.423 118 I HN 0.783 nan 8.210 nan 0.000 0.493 119 N N 5.815 124.529 118.700 0.023 0.000 2.043 119 N HA -0.164 4.576 4.740 -0.000 0.000 0.193 119 N C 0.226 175.771 175.510 0.057 0.000 1.037 119 N CA 1.493 54.575 53.050 0.053 0.000 0.851 119 N CB 0.266 38.797 38.487 0.074 0.000 1.027 119 N HN 0.771 nan 8.380 nan 0.000 0.422 120 N N -2.248 116.472 118.700 0.032 0.000 2.708 120 N HA 0.107 4.847 4.740 -0.000 0.000 0.257 120 N C -1.815 173.692 175.510 -0.005 0.000 1.373 120 N CA -0.595 52.512 53.050 0.095 0.000 0.843 120 N CB 0.609 39.184 38.487 0.147 0.000 1.503 120 N HN 0.021 nan 8.380 nan 0.000 0.504 121 Y N -0.490 119.845 120.300 0.059 0.000 2.409 121 Y HA 0.384 4.934 4.550 -0.000 0.000 0.339 121 Y C 1.106 176.811 175.900 -0.325 0.000 1.033 121 Y CA -0.648 57.368 58.100 -0.140 0.000 1.094 121 Y CB 1.966 40.361 38.460 -0.107 0.000 1.210 121 Y HN 0.558 nan 8.280 nan 0.000 0.456 122 T N 4.391 118.516 114.554 -0.714 0.000 2.907 122 T HA 0.138 4.488 4.350 -0.000 0.000 0.298 122 T C -1.520 173.061 174.700 -0.198 0.000 1.017 122 T CA -1.705 60.074 62.100 -0.535 0.000 1.118 122 T CB 0.739 69.099 68.868 -0.846 0.000 0.948 122 T HN 0.524 nan 8.240 nan 0.000 0.531 123 P HA 0.106 nan 4.420 nan 0.000 0.241 123 P C 0.420 177.730 177.300 0.017 0.000 1.191 123 P CA 0.312 63.410 63.100 -0.002 0.000 0.771 123 P CB 0.306 32.029 31.700 0.038 0.000 0.929 124 D N -0.090 120.312 120.400 0.003 0.000 2.178 124 D HA -0.017 4.623 4.640 -0.000 0.000 0.201 124 D C 1.205 177.460 176.300 -0.075 0.000 0.980 124 D CA 1.260 55.257 54.000 -0.005 0.000 0.842 124 D CB -0.102 40.605 40.800 -0.155 0.000 0.948 124 D HN 0.311 nan 8.370 nan 0.000 0.472 125 M N -0.399 119.148 119.600 -0.088 0.000 2.727 125 M HA 0.269 4.749 4.480 -0.000 0.000 0.300 125 M C -0.190 176.085 176.300 -0.042 0.000 1.246 125 M CA -0.906 54.355 55.300 -0.064 0.000 0.835 125 M CB 1.956 34.508 32.600 -0.078 0.000 1.755 125 M HN -0.349 nan 8.290 nan 0.000 0.473 126 N N 0.940 119.625 118.700 -0.025 0.000 2.503 126 N HA 0.154 4.894 4.740 -0.000 0.000 0.267 126 N C 0.546 176.026 175.510 -0.050 0.000 1.214 126 N CA -0.002 53.024 53.050 -0.040 0.000 0.959 126 N CB 1.194 39.663 38.487 -0.029 0.000 1.142 126 N HN 0.624 nan 8.380 nan 0.000 0.455 127 R N 1.621 122.039 120.500 -0.136 0.000 2.096 127 R HA -0.191 4.149 4.340 -0.000 0.000 0.240 127 R C 1.615 177.884 176.300 -0.053 0.000 1.139 127 R CA 1.723 57.663 56.100 -0.266 0.000 0.952 127 R CB -0.046 29.924 30.300 -0.551 0.000 0.854 127 R HN 0.672 nan 8.270 nan 0.000 0.436 128 E N 0.261 120.439 120.200 -0.036 0.000 2.268 128 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 128 E C 0.832 177.488 176.600 0.095 0.000 0.995 128 E CA 1.372 57.794 56.400 0.036 0.000 0.836 128 E CB -0.222 29.476 29.700 -0.004 0.000 0.763 128 E HN 0.456 nan 8.360 nan 0.000 0.491 129 D N 1.183 121.625 120.400 0.070 0.000 2.149 129 D HA -0.070 4.570 4.640 -0.000 0.000 0.201 129 D C 2.233 178.619 176.300 0.143 0.000 0.972 129 D CA 0.996 55.057 54.000 0.101 0.000 0.835 129 D CB -0.018 40.813 40.800 0.052 0.000 0.966 129 D HN 0.110 nan 8.370 nan 0.000 0.476 130 V N 1.815 121.810 119.914 0.135 0.000 2.307 130 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 130 V C 1.967 178.179 176.094 0.197 0.000 1.045 130 V CA 1.672 64.056 62.300 0.140 0.000 1.024 130 V CB -0.401 31.546 31.823 0.207 0.000 0.651 130 V HN 0.042 nan 8.190 nan 0.000 0.449 131 D N -0.976 119.599 120.400 0.292 0.000 2.116 131 D HA -0.224 4.416 4.640 -0.000 0.000 0.193 131 D C 1.952 178.415 176.300 0.271 0.000 0.998 131 D CA 1.733 55.913 54.000 0.299 0.000 0.836 131 D CB -0.316 40.658 40.800 0.290 0.000 0.951 131 D HN 0.541 nan 8.370 nan 0.000 0.449 132 Y N 1.510 121.879 120.300 0.115 0.000 2.114 132 Y HA -0.145 4.405 4.550 -0.000 0.000 0.284 132 Y C 2.336 178.284 175.900 0.081 0.000 1.143 132 Y CA 1.569 59.721 58.100 0.086 0.000 1.135 132 Y CB -0.618 37.870 38.460 0.046 0.000 0.980 132 Y HN -0.048 nan 8.280 nan 0.000 0.499 133 A N 0.388 123.271 122.820 0.104 0.000 1.892 133 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 133 A C 2.173 179.772 177.584 0.026 0.000 1.188 133 A CA 2.080 54.146 52.037 0.047 0.000 0.631 133 A CB -1.007 18.049 19.000 0.093 0.000 0.822 133 A HN 0.480 nan 8.150 nan 0.000 0.447 134 I N -0.597 119.970 120.570 -0.006 0.000 2.252 134 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 134 I C 2.516 178.627 176.117 -0.010 0.000 1.102 134 I CA 1.630 62.885 61.300 -0.075 0.000 1.385 134 I CB -1.259 36.718 38.000 -0.038 0.000 1.064 134 I HN 0.428 nan 8.210 nan 0.000 0.414 135 R N 0.969 121.513 120.500 0.073 0.000 2.081 135 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 135 R C 2.248 178.580 176.300 0.052 0.000 1.131 135 R CA 1.184 57.364 56.100 0.133 0.000 0.960 135 R CB 0.101 30.495 30.300 0.157 0.000 0.856 135 R HN 0.163 nan 8.270 nan 0.000 0.436 136 K N 0.130 120.467 120.400 -0.105 0.000 2.097 136 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 136 K C 1.951 178.656 176.600 0.175 0.000 1.049 136 K CA 1.291 57.527 56.287 -0.084 0.000 0.933 136 K CB -0.332 31.940 32.500 -0.380 0.000 0.717 136 K HN 0.239 nan 8.250 nan 0.000 0.442 137 A N 0.533 123.435 122.820 0.137 0.000 1.902 137 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 137 A C 2.153 179.655 177.584 -0.136 0.000 1.181 137 A CA 1.192 53.162 52.037 -0.112 0.000 0.623 137 A CB -0.748 18.051 19.000 -0.334 0.000 0.818 137 A HN 0.208 nan 8.150 nan 0.000 0.443 138 F N -0.169 119.706 119.950 -0.125 0.000 2.146 138 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 138 F C 2.690 178.559 175.800 0.114 0.000 1.096 138 F CA 1.763 59.637 58.000 -0.209 0.000 1.275 138 F CB -0.219 38.490 39.000 -0.485 0.000 1.008 138 F HN 0.362 nan 8.300 nan 0.000 0.480 139 Q N 0.477 120.456 119.800 0.298 0.000 2.181 139 Q HA -0.183 4.157 4.340 -0.000 0.000 0.205 139 Q C 2.094 178.195 176.000 0.169 0.000 0.980 139 Q CA 1.693 57.644 55.803 0.247 0.000 0.862 139 Q CB -0.196 28.631 28.738 0.148 0.000 0.905 139 Q HN 0.302 nan 8.270 nan 0.000 0.429 140 V N -0.112 119.844 119.914 0.069 0.000 2.332 140 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 140 V C 1.566 177.559 176.094 -0.168 0.000 1.055 140 V CA 2.114 64.357 62.300 -0.095 0.000 1.038 140 V CB -0.652 31.009 31.823 -0.271 0.000 0.651 140 V HN 0.517 nan 8.190 nan 0.000 0.450 141 W N 0.274 121.672 121.300 0.163 0.000 2.481 141 W HA -0.077 4.583 4.660 -0.000 0.000 0.293 141 W C 2.861 179.520 176.519 0.233 0.000 1.201 141 W CA 1.021 58.482 57.345 0.194 0.000 1.328 141 W CB -0.623 28.956 29.460 0.197 0.000 1.112 141 W HN 0.282 nan 8.180 nan 0.000 0.546 142 S N 0.160 116.181 115.700 0.535 0.000 2.447 142 S HA -0.164 4.306 4.470 -0.000 0.000 0.233 142 S C 1.506 176.190 174.600 0.141 0.000 1.006 142 S CA 1.173 59.536 58.200 0.273 0.000 0.957 142 S CB -0.625 62.716 63.200 0.235 0.000 0.773 142 S HN 0.211 nan 8.310 nan 0.000 0.507 143 N N 1.748 120.533 118.700 0.141 0.000 2.381 143 N HA -0.021 4.719 4.740 -0.000 0.000 0.182 143 N C 1.333 176.880 175.510 0.061 0.000 1.025 143 N CA 1.416 54.511 53.050 0.074 0.000 0.888 143 N CB -0.021 38.496 38.487 0.049 0.000 0.965 143 N HN 0.670 nan 8.380 nan 0.000 0.438 144 V N -2.905 117.067 119.914 0.097 0.000 3.085 144 V HA 0.409 4.529 4.120 -0.000 0.000 0.345 144 V C 0.278 176.445 176.094 0.122 0.000 1.397 144 V CA -0.142 62.215 62.300 0.095 0.000 1.165 144 V CB -0.160 31.722 31.823 0.099 0.000 1.153 144 V HN 0.150 nan 8.190 nan 0.000 0.495 145 T N -3.747 110.866 114.554 0.099 0.000 2.731 145 T HA 0.610 4.960 4.350 -0.000 0.000 0.300 145 T C -2.980 171.696 174.700 -0.040 0.000 1.283 145 T CA -0.963 61.183 62.100 0.077 0.000 1.005 145 T CB 1.562 70.512 68.868 0.138 0.000 1.420 145 T HN -0.030 nan 8.240 nan 0.000 0.503 146 P HA 0.361 nan 4.420 nan 0.000 0.255 146 P C 0.011 177.058 177.300 -0.423 0.000 1.248 146 P CA -0.219 62.688 63.100 -0.322 0.000 0.807 146 P CB -0.057 31.330 31.700 -0.522 0.000 1.150 147 L N 0.208 121.235 121.223 -0.327 0.000 2.461 147 L HA 0.152 4.492 4.340 -0.000 0.000 0.272 147 L C 0.744 177.219 176.870 -0.658 0.000 1.197 147 L CA 0.418 54.949 54.840 -0.516 0.000 0.836 147 L CB 0.202 41.885 42.059 -0.626 0.000 1.105 147 L HN -0.127 nan 8.230 nan 0.000 0.477 148 K N 2.902 122.832 120.400 -0.784 0.000 2.471 148 K HA 0.541 4.861 4.320 -0.000 0.000 0.252 148 K C -1.505 174.719 176.600 -0.625 0.000 0.938 148 K CA -0.532 55.407 56.287 -0.580 0.000 0.796 148 K CB 1.999 34.275 32.500 -0.374 0.000 1.161 148 K HN 0.152 nan 8.250 nan 0.000 0.425 149 F N 0.600 120.525 119.950 -0.042 0.000 2.469 149 F HA 0.440 4.967 4.527 -0.000 0.000 0.332 149 F C 0.197 175.975 175.800 -0.036 0.000 1.103 149 F CA -0.660 57.276 58.000 -0.106 0.000 0.979 149 F CB 2.176 41.016 39.000 -0.267 0.000 1.137 149 F HN 0.252 nan 8.300 nan 0.000 0.463 150 S N 1.776 117.524 115.700 0.080 0.000 2.538 150 S HA 0.409 4.879 4.470 -0.000 0.000 0.288 150 S C -0.915 173.418 174.600 -0.445 0.000 1.108 150 S CA -1.100 57.054 58.200 -0.076 0.000 0.971 150 S CB 2.004 65.170 63.200 -0.057 0.000 1.041 150 S HN 0.563 nan 8.310 nan 0.000 0.483 151 K N 3.453 123.490 120.400 -0.606 0.000 2.234 151 K HA 0.561 4.881 4.320 -0.000 0.000 0.282 151 K C -0.510 175.837 176.600 -0.421 0.000 1.039 151 K CA -0.524 55.186 56.287 -0.962 0.000 0.928 151 K CB 0.281 32.364 32.500 -0.696 0.000 1.039 151 K HN 0.740 nan 8.250 nan 0.000 0.470 152 I N 0.970 121.331 120.570 -0.349 0.000 2.740 152 I HA 0.400 4.570 4.170 -0.000 0.000 0.303 152 I C -0.236 175.821 176.117 -0.101 0.000 1.044 152 I CA -0.941 60.258 61.300 -0.168 0.000 1.064 152 I CB 2.137 40.060 38.000 -0.127 0.000 1.249 152 I HN 0.554 nan 8.210 nan 0.000 0.433 153 N N 1.856 120.527 118.700 -0.049 0.000 2.181 153 N HA 0.101 4.841 4.740 -0.000 0.000 0.207 153 N C -0.177 175.335 175.510 0.002 0.000 1.182 153 N CA 0.366 53.412 53.050 -0.006 0.000 0.893 153 N CB 1.098 39.591 38.487 0.010 0.000 1.032 153 N HN 0.893 nan 8.380 nan 0.000 0.513 154 T N -2.325 112.223 114.554 -0.011 0.000 2.916 154 T HA 0.711 5.061 4.350 -0.000 0.000 0.305 154 T C 0.250 174.945 174.700 -0.010 0.000 1.119 154 T CA -0.281 61.817 62.100 -0.003 0.000 1.008 154 T CB 2.878 71.744 68.868 -0.004 0.000 1.129 154 T HN 0.239 nan 8.240 nan 0.000 0.480 155 G N 1.740 110.539 108.800 -0.002 0.000 2.710 155 G HA2 0.142 4.102 3.960 -0.000 0.000 0.668 155 G HA3 0.142 4.102 3.960 -0.000 0.000 0.668 155 G C -0.532 174.370 174.900 0.004 0.000 1.320 155 G CA -0.432 44.667 45.100 -0.002 0.000 0.860 155 G HN 1.089 nan 8.290 nan 0.000 0.538 156 M N 1.381 120.986 119.600 0.008 0.000 2.105 156 M HA 0.622 5.102 4.480 -0.000 0.000 0.350 156 M C 0.627 176.937 176.300 0.017 0.000 1.308 156 M CA 0.003 55.315 55.300 0.020 0.000 1.108 156 M CB 0.206 32.822 32.600 0.026 0.000 1.622 156 M HN 1.655 nan 8.290 nan 0.000 0.468 157 A N 4.530 127.365 122.820 0.026 0.000 2.279 157 A HA 0.382 4.702 4.320 -0.000 0.000 0.303 157 A C 0.610 178.226 177.584 0.053 0.000 1.108 157 A CA -0.576 51.472 52.037 0.019 0.000 0.830 157 A CB 0.487 19.500 19.000 0.022 0.000 1.106 157 A HN 0.859 nan 8.150 nan 0.000 0.493 158 D N 0.273 120.684 120.400 0.018 0.000 2.103 158 D HA -0.010 4.630 4.640 -0.000 0.000 0.199 158 D C 0.221 176.610 176.300 0.147 0.000 0.978 158 D CA 1.639 55.658 54.000 0.031 0.000 0.829 158 D CB 0.028 40.647 40.800 -0.301 0.000 0.981 158 D HN 0.506 nan 8.370 nan 0.000 0.464 159 I N 1.565 122.209 120.570 0.124 0.000 2.354 159 I HA 0.161 4.331 4.170 -0.000 0.000 0.286 159 I C -0.716 175.545 176.117 0.239 0.000 1.007 159 I CA -0.806 60.631 61.300 0.229 0.000 1.167 159 I CB 2.022 40.186 38.000 0.274 0.000 1.320 159 I HN -0.172 nan 8.210 nan 0.000 0.458 160 L N 8.375 129.732 121.223 0.222 0.000 2.275 160 L HA 0.473 4.813 4.340 -0.000 0.000 0.288 160 L C -0.476 176.532 176.870 0.229 0.000 1.046 160 L CA -0.223 54.740 54.840 0.205 0.000 0.805 160 L CB 1.473 43.639 42.059 0.179 0.000 1.193 160 L HN 0.265 nan 8.230 nan 0.000 0.426 161 V N 6.144 126.177 119.914 0.198 0.000 2.407 161 V HA 0.532 4.652 4.120 -0.000 0.000 0.278 161 V C -0.286 175.855 176.094 0.079 0.000 1.037 161 V CA -0.480 61.913 62.300 0.155 0.000 0.900 161 V CB 1.532 33.418 31.823 0.105 0.000 0.983 161 V HN 0.548 nan 8.190 nan 0.000 0.459 162 V N 5.338 125.294 119.914 0.070 0.000 2.789 162 V HA 0.545 4.665 4.120 -0.000 0.000 0.311 162 V C -0.929 175.081 176.094 -0.139 0.000 1.073 162 V CA -0.675 61.629 62.300 0.007 0.000 0.921 162 V CB 2.106 33.919 31.823 -0.015 0.000 1.009 162 V HN 0.656 nan 8.190 nan 0.000 0.426 163 F N 2.809 122.780 119.950 0.034 0.000 2.426 163 F HA 0.846 5.373 4.527 -0.000 0.000 0.348 163 F C 0.429 176.258 175.800 0.049 0.000 1.124 163 F CA -0.169 57.853 58.000 0.037 0.000 1.008 163 F CB 1.900 40.885 39.000 -0.025 0.000 1.139 163 F HN 0.667 nan 8.300 nan 0.000 0.452 164 A N 3.984 126.918 122.820 0.190 0.000 2.612 164 A HA 0.844 5.164 4.320 -0.000 0.000 0.293 164 A C -1.186 176.522 177.584 0.207 0.000 1.075 164 A CA -1.129 50.994 52.037 0.142 0.000 0.680 164 A CB 1.754 20.759 19.000 0.009 0.000 1.279 164 A HN 0.813 nan 8.150 nan 0.000 0.411 165 R N 0.723 121.362 120.500 0.231 0.000 2.828 165 R HA 0.822 5.162 4.340 -0.000 0.000 0.264 165 R C 0.781 177.273 176.300 0.320 0.000 1.022 165 R CA -0.101 56.166 56.100 0.279 0.000 1.021 165 R CB 0.686 31.105 30.300 0.197 0.000 1.163 165 R HN 2.299 nan 8.270 nan 0.000 0.494 166 G N 0.902 109.901 108.800 0.330 0.000 2.632 166 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.322 166 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.322 166 G C -0.027 175.063 174.900 0.316 0.000 1.326 166 G CA 0.376 45.642 45.100 0.277 0.000 0.986 166 G HN 1.069 nan 8.290 nan 0.000 0.541 167 A N 1.200 124.136 122.820 0.193 0.000 2.444 167 A HA 0.552 4.872 4.320 -0.000 0.000 0.273 167 A C 0.811 178.487 177.584 0.154 0.000 1.136 167 A CA 0.916 53.019 52.037 0.109 0.000 0.799 167 A CB -0.230 18.808 19.000 0.064 0.000 1.081 167 A HN 1.503 nan 8.150 nan 0.000 0.509 168 H N 2.055 121.160 119.070 0.058 0.000 2.575 168 H HA 0.401 4.957 4.556 -0.000 0.000 0.256 168 H C 0.796 176.143 175.328 0.032 0.000 1.162 168 H CA 0.227 56.302 56.048 0.044 0.000 0.969 168 H CB -0.217 29.558 29.762 0.022 0.000 1.796 168 H HN 1.307 nan 8.280 nan 0.000 0.607 169 G N 2.401 111.150 108.800 -0.085 0.000 2.184 169 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.206 169 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.206 169 G C 0.291 175.075 174.900 -0.194 0.000 0.995 169 G CA 0.296 45.356 45.100 -0.066 0.000 0.651 169 G HN 0.556 nan 8.290 nan 0.000 0.511 170 D N -0.794 119.469 120.400 -0.227 0.000 2.513 170 D HA 0.344 4.984 4.640 -0.000 0.000 0.222 170 D C 1.196 177.424 176.300 -0.120 0.000 1.210 170 D CA -0.298 53.573 54.000 -0.215 0.000 0.825 170 D CB -0.804 40.078 40.800 0.137 0.000 1.037 170 D HN 0.692 nan 8.370 nan 0.000 0.506 171 F N 0.198 120.044 119.950 -0.174 0.000 2.840 171 F HA -0.249 4.278 4.527 -0.000 0.000 0.310 171 F C -0.203 175.285 175.800 -0.521 0.000 0.688 171 F CA 0.245 58.075 58.000 -0.283 0.000 1.286 171 F CB -1.608 37.233 39.000 -0.265 0.000 1.612 171 F HN 0.326 nan 8.300 nan 0.000 0.335 172 H N 0.350 119.426 119.070 0.010 0.000 2.448 172 H HA 0.567 5.123 4.556 -0.000 0.000 0.237 172 H C 0.181 175.480 175.328 -0.048 0.000 1.391 172 H CA 0.190 56.226 56.048 -0.020 0.000 1.477 172 H CB 0.745 30.449 29.762 -0.097 0.000 1.520 172 H HN 0.228 nan 8.280 nan 0.000 0.502 173 A N 2.377 125.205 122.820 0.012 0.000 2.445 173 A HA 0.295 4.615 4.320 -0.000 0.000 0.242 173 A C -0.087 177.561 177.584 0.106 0.000 1.075 173 A CA -0.079 51.984 52.037 0.043 0.000 0.777 173 A CB 0.135 19.177 19.000 0.069 0.000 1.013 173 A HN 0.327 nan 8.150 nan 0.000 0.493 174 F N 0.458 120.584 119.950 0.293 0.000 2.426 174 F HA 0.230 4.757 4.527 -0.000 0.000 0.309 174 F C 1.415 177.284 175.800 0.114 0.000 1.246 174 F CA 0.204 58.298 58.000 0.157 0.000 1.229 174 F CB 0.577 39.621 39.000 0.073 0.000 1.255 174 F HN 0.682 nan 8.300 nan 0.000 0.558 175 D N -1.101 119.491 120.400 0.320 0.000 2.501 175 D HA 0.371 5.011 4.640 -0.000 0.000 0.226 175 D C 0.654 177.021 176.300 0.111 0.000 1.198 175 D CA 0.332 54.436 54.000 0.173 0.000 0.830 175 D CB -0.023 40.858 40.800 0.135 0.000 1.014 175 D HN 0.755 nan 8.370 nan 0.000 0.496 176 G N 0.763 109.632 108.800 0.114 0.000 2.728 176 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.294 176 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.294 176 G C -0.602 174.300 174.900 0.003 0.000 1.342 176 G CA -0.616 44.519 45.100 0.059 0.000 0.866 176 G HN 0.444 nan 8.290 nan 0.000 0.534 177 K N 0.777 121.164 120.400 -0.022 0.000 2.472 177 K HA 0.472 4.792 4.320 -0.000 0.000 0.280 177 K C 1.116 177.668 176.600 -0.081 0.000 1.028 177 K CA 1.534 57.779 56.287 -0.071 0.000 1.045 177 K CB -0.284 32.178 32.500 -0.063 0.000 0.902 177 K HN 2.498 nan 8.250 nan 0.000 0.478 178 G N 2.340 111.060 108.800 -0.134 0.000 2.728 178 G HA2 0.103 4.063 3.960 -0.000 0.000 0.294 178 G HA3 0.103 4.063 3.960 -0.000 0.000 0.294 178 G C 0.458 175.303 174.900 -0.092 0.000 1.342 178 G CA -0.490 44.534 45.100 -0.126 0.000 0.866 178 G HN 1.331 nan 8.290 nan 0.000 0.534 179 G N -0.717 108.040 108.800 -0.072 0.000 2.557 179 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.292 179 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.292 179 G C 0.704 175.581 174.900 -0.039 0.000 1.162 179 G CA 0.664 45.744 45.100 -0.034 0.000 0.964 179 G HN 1.766 nan 8.290 nan 0.000 0.541 180 I N 2.576 123.149 120.570 0.005 0.000 2.533 180 I HA 0.208 4.378 4.170 -0.000 0.000 0.284 180 I C 1.579 177.647 176.117 -0.082 0.000 1.109 180 I CA -0.005 61.312 61.300 0.027 0.000 1.412 180 I CB 0.881 38.977 38.000 0.159 0.000 1.396 180 I HN 0.410 nan 8.210 nan 0.000 0.543 181 L N 6.374 127.535 121.223 -0.104 0.000 2.408 181 L HA 0.454 4.794 4.340 -0.000 0.000 0.215 181 L C 0.743 177.512 176.870 -0.169 0.000 1.081 181 L CA 0.123 54.884 54.840 -0.131 0.000 0.840 181 L CB -0.157 41.870 42.059 -0.054 0.000 1.002 181 L HN 0.768 nan 8.230 nan 0.000 0.468 182 A N -0.723 121.967 122.820 -0.216 0.000 2.456 182 A HA 0.593 4.913 4.320 -0.000 0.000 0.294 182 A C -1.583 176.001 177.584 0.001 0.000 1.057 182 A CA -0.574 51.254 52.037 -0.348 0.000 0.623 182 A CB 0.828 19.518 19.000 -0.517 0.000 1.338 182 A HN 0.340 nan 8.150 nan 0.000 0.464 183 H N -1.616 117.461 119.070 0.012 0.000 3.042 183 H HA 0.848 5.404 4.556 -0.000 0.000 0.346 183 H C -0.829 174.299 175.328 -0.334 0.000 1.294 183 H CA -0.694 55.288 56.048 -0.110 0.000 1.141 183 H CB 1.500 31.206 29.762 -0.092 0.000 1.872 183 H HN 1.946 nan 8.280 nan 0.000 0.541 184 A N 1.607 124.260 122.820 -0.278 0.000 2.574 184 A HA 0.554 4.874 4.320 -0.000 0.000 0.297 184 A C -1.855 175.413 177.584 -0.527 0.000 1.062 184 A CA -0.793 51.027 52.037 -0.362 0.000 0.686 184 A CB 1.398 20.308 19.000 -0.151 0.000 1.285 184 A HN 0.418 nan 8.150 nan 0.000 0.403 185 F N 1.224 121.029 119.950 -0.241 0.000 2.375 185 F HA 0.528 5.055 4.527 -0.000 0.000 0.333 185 F C 1.483 177.191 175.800 -0.154 0.000 1.104 185 F CA 0.603 58.467 58.000 -0.226 0.000 1.149 185 F CB 1.222 40.100 39.000 -0.204 0.000 1.190 185 F HN 0.758 nan 8.300 nan 0.000 0.533 186 G N 1.650 110.439 108.800 -0.020 0.000 2.684 186 G HA2 0.329 4.289 3.960 -0.000 0.000 0.255 186 G HA3 0.329 4.289 3.960 -0.000 0.000 0.255 186 G C -2.727 172.076 174.900 -0.161 0.000 1.219 186 G CA -1.362 43.690 45.100 -0.080 0.000 0.901 186 G HN 0.348 nan 8.290 nan 0.000 0.548 187 P HA 0.294 nan 4.420 nan 0.000 0.263 187 P C 0.501 177.316 177.300 -0.808 0.000 1.168 187 P CA 1.334 63.809 63.100 -1.040 0.000 0.759 187 P CB 0.751 31.741 31.700 -1.183 0.000 0.782 188 G N 0.822 109.029 108.800 -0.989 0.000 2.336 188 G HA2 0.283 4.243 3.960 -0.000 0.000 0.300 188 G HA3 0.283 4.243 3.960 -0.000 0.000 0.300 188 G C -0.967 173.818 174.900 -0.192 0.000 1.375 188 G CA -0.605 44.225 45.100 -0.451 0.000 0.885 188 G HN 0.341 nan 8.290 nan 0.000 0.599 189 S N -0.769 114.884 115.700 -0.078 0.000 2.661 189 S HA 0.722 5.192 4.470 -0.000 0.000 0.265 189 S C 1.549 176.138 174.600 -0.017 0.000 1.225 189 S CA 1.152 59.364 58.200 0.020 0.000 0.986 189 S CB 0.759 63.966 63.200 0.010 0.000 1.008 189 S HN 2.538 nan 8.310 nan 0.000 0.565 190 G N 0.990 109.792 108.800 0.003 0.000 2.634 190 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.318 190 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.318 190 G C 0.765 175.629 174.900 -0.060 0.000 1.207 190 G CA 0.651 45.727 45.100 -0.039 0.000 0.987 190 G HN 0.679 nan 8.290 nan 0.000 0.547 191 I N 3.331 123.790 120.570 -0.185 0.000 2.761 191 I HA 0.167 4.337 4.170 -0.000 0.000 0.261 191 I C 2.168 178.133 176.117 -0.255 0.000 1.198 191 I CA 0.469 61.575 61.300 -0.323 0.000 1.482 191 I CB -1.007 36.545 38.000 -0.747 0.000 1.100 191 I HN 0.577 nan 8.210 nan 0.000 0.445 192 G N 0.877 109.583 108.800 -0.158 0.000 2.287 192 G HA2 0.235 4.195 3.960 -0.000 0.000 0.235 192 G HA3 0.235 4.195 3.960 -0.000 0.000 0.235 192 G C 1.181 176.178 174.900 0.160 0.000 1.258 192 G CA 0.395 45.465 45.100 -0.050 0.000 0.884 192 G HN 0.589 nan 8.290 nan 0.000 0.518 193 G N 2.204 111.141 108.800 0.229 0.000 2.304 193 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.252 193 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.252 193 G C 0.349 175.431 174.900 0.303 0.000 1.014 193 G CA 0.496 45.849 45.100 0.421 0.000 0.619 193 G HN 0.856 nan 8.290 nan 0.000 0.525 194 D N 1.426 121.985 120.400 0.265 0.000 2.488 194 D HA 0.522 5.162 4.640 -0.000 0.000 0.238 194 D C 0.555 176.917 176.300 0.103 0.000 1.138 194 D CA 1.231 55.367 54.000 0.227 0.000 0.873 194 D CB 1.147 42.103 40.800 0.260 0.000 1.183 194 D HN 0.903 nan 8.370 nan 0.000 0.458 195 A N 3.067 125.944 122.820 0.096 0.000 2.318 195 A HA 0.461 4.781 4.320 -0.000 0.000 0.317 195 A C -0.858 176.737 177.584 0.019 0.000 1.159 195 A CA -0.658 51.331 52.037 -0.079 0.000 0.799 195 A CB 0.589 19.532 19.000 -0.095 0.000 1.194 195 A HN 0.676 nan 8.150 nan 0.000 0.479 196 H N 1.067 120.024 119.070 -0.189 0.000 2.466 196 H HA 0.507 5.063 4.556 -0.000 0.000 0.338 196 H C -1.553 173.476 175.328 -0.499 0.000 1.091 196 H CA -0.456 55.506 56.048 -0.143 0.000 1.207 196 H CB 1.665 31.515 29.762 0.147 0.000 1.466 196 H HN 0.591 nan 8.280 nan 0.000 0.493 197 F N 1.346 121.115 119.950 -0.302 0.000 2.426 197 F HA 0.069 4.596 4.527 -0.000 0.000 0.348 197 F C 0.452 176.064 175.800 -0.315 0.000 1.124 197 F CA -0.994 56.703 58.000 -0.505 0.000 1.008 197 F CB 1.177 39.484 39.000 -1.155 0.000 1.139 197 F HN 0.535 nan 8.300 nan 0.000 0.452 198 D N 2.973 123.077 120.400 -0.493 0.000 2.368 198 D HA -0.075 4.565 4.640 -0.000 0.000 0.268 198 D C 1.177 177.624 176.300 0.245 0.000 1.298 198 D CA 0.473 54.149 54.000 -0.541 0.000 0.938 198 D CB 0.705 40.970 40.800 -0.892 0.000 1.101 198 D HN 0.579 nan 8.370 nan 0.000 0.509 199 E N 2.597 122.980 120.200 0.305 0.000 2.333 199 E HA -0.154 4.196 4.350 -0.000 0.000 0.198 199 E C 0.769 177.502 176.600 0.222 0.000 1.007 199 E CA 0.892 57.533 56.400 0.401 0.000 0.845 199 E CB 0.126 30.008 29.700 0.303 0.000 0.766 199 E HN 0.427 nan 8.360 nan 0.000 0.507 200 D N 0.478 120.947 120.400 0.114 0.000 2.348 200 D HA -0.065 4.575 4.640 -0.000 0.000 0.216 200 D C 0.044 176.305 176.300 -0.064 0.000 0.970 200 D CA 0.513 54.537 54.000 0.039 0.000 0.889 200 D CB 0.083 40.906 40.800 0.039 0.000 0.912 200 D HN 0.211 nan 8.370 nan 0.000 0.524 201 E N -0.147 119.939 120.200 -0.190 0.000 2.345 201 E HA 0.133 4.483 4.350 -0.000 0.000 0.259 201 E C -0.375 175.933 176.600 -0.488 0.000 1.117 201 E CA -0.614 55.486 56.400 -0.501 0.000 0.913 201 E CB 0.755 29.792 29.700 -1.105 0.000 1.057 201 E HN -0.053 nan 8.360 nan 0.000 0.432 202 F N 2.025 121.619 119.950 -0.594 0.000 2.303 202 F HA 0.266 4.793 4.527 -0.000 0.000 0.368 202 F C -0.928 174.597 175.800 -0.458 0.000 1.105 202 F CA -1.312 56.458 58.000 -0.383 0.000 1.153 202 F CB 0.146 39.013 39.000 -0.220 0.000 1.362 202 F HN 0.305 nan 8.300 nan 0.000 0.511 203 W N 4.986 126.010 121.300 -0.460 0.000 2.216 203 W HA 0.442 5.102 4.660 -0.000 0.000 0.326 203 W C 0.445 176.564 176.519 -0.667 0.000 1.319 203 W CA -0.019 57.072 57.345 -0.423 0.000 1.213 203 W CB 0.999 30.316 29.460 -0.238 0.000 1.171 203 W HN 0.613 nan 8.180 nan 0.000 0.557 204 T N -2.312 112.088 114.554 -0.257 0.000 2.812 204 T HA 0.420 4.770 4.350 -0.000 0.000 0.294 204 T C 0.439 175.033 174.700 -0.177 0.000 1.159 204 T CA -0.340 61.514 62.100 -0.410 0.000 1.008 204 T CB 1.494 69.822 68.868 -0.901 0.000 1.289 204 T HN 0.397 nan 8.240 nan 0.000 0.514 205 T N -1.829 112.639 114.554 -0.145 0.000 3.069 205 T HA 0.264 4.614 4.350 -0.000 0.000 0.252 205 T C 0.761 175.537 174.700 0.126 0.000 1.053 205 T CA 0.054 62.188 62.100 0.056 0.000 0.964 205 T CB -0.664 68.274 68.868 0.118 0.000 1.005 205 T HN 0.943 nan 8.240 nan 0.000 0.532 206 H N -0.165 118.953 119.070 0.079 0.000 3.436 206 H HA 0.540 5.096 4.556 -0.000 0.000 0.312 206 H C 1.082 176.308 175.328 -0.169 0.000 1.675 206 H CA -0.085 55.987 56.048 0.041 0.000 1.361 206 H CB 0.753 30.519 29.762 0.007 0.000 1.731 206 H HN 0.100 nan 8.280 nan 0.000 0.732 207 S N -0.686 114.868 115.700 -0.244 0.000 2.522 207 S HA 0.119 4.589 4.470 -0.000 0.000 0.227 207 S C 1.132 175.540 174.600 -0.321 0.000 0.986 207 S CA 0.115 57.753 58.200 -0.936 0.000 0.929 207 S CB -0.692 62.058 63.200 -0.750 0.000 0.769 207 S HN 0.798 nan 8.310 nan 0.000 0.529 208 G N 0.108 108.960 108.800 0.087 0.000 2.562 208 G HA2 0.517 4.477 3.960 -0.000 0.000 0.275 208 G HA3 0.517 4.477 3.960 -0.000 0.000 0.275 208 G C 0.817 175.702 174.900 -0.025 0.000 1.196 208 G CA -0.218 44.952 45.100 0.116 0.000 0.908 208 G HN 0.953 nan 8.290 nan 0.000 0.524 209 G N -0.538 108.307 108.800 0.076 0.000 2.627 209 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.312 209 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.312 209 G C 0.224 175.026 174.900 -0.164 0.000 1.299 209 G CA 0.779 45.898 45.100 0.031 0.000 0.989 209 G HN 1.382 nan 8.290 nan 0.000 0.547 210 T N 0.799 115.163 114.554 -0.317 0.000 2.809 210 T HA 0.484 4.834 4.350 -0.000 0.000 0.284 210 T C 0.072 174.736 174.700 -0.060 0.000 0.992 210 T CA -0.208 61.674 62.100 -0.364 0.000 0.957 210 T CB 1.406 69.814 68.868 -0.767 0.000 0.942 210 T HN 0.747 nan 8.240 nan 0.000 0.439 211 N N 2.613 121.441 118.700 0.212 0.000 2.438 211 N HA 0.066 4.806 4.740 -0.000 0.000 0.267 211 N C 1.128 176.885 175.510 0.411 0.000 1.222 211 N CA -0.324 52.919 53.050 0.323 0.000 0.930 211 N CB 0.478 39.264 38.487 0.498 0.000 1.083 211 N HN 0.469 nan 8.380 nan 0.000 0.476 212 L N 5.840 127.281 121.223 0.363 0.000 2.017 212 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 212 L C 1.665 178.581 176.870 0.076 0.000 1.073 212 L CA 1.729 56.692 54.840 0.205 0.000 0.745 212 L CB -1.042 41.021 42.059 0.006 0.000 0.894 212 L HN 0.769 nan 8.230 nan 0.000 0.432 213 F N -0.304 119.635 119.950 -0.019 0.000 2.065 213 F HA -0.286 4.241 4.527 -0.000 0.000 0.298 213 F C 2.071 177.793 175.800 -0.131 0.000 1.112 213 F CA 2.123 60.060 58.000 -0.105 0.000 1.212 213 F CB -0.366 38.569 39.000 -0.109 0.000 0.975 213 F HN 0.083 nan 8.300 nan 0.000 0.476 214 L N -0.138 120.882 121.223 -0.338 0.000 2.042 214 L HA -0.242 4.097 4.340 -0.000 0.000 0.210 214 L C 2.409 179.143 176.870 -0.227 0.000 1.076 214 L CA 1.939 56.474 54.840 -0.510 0.000 0.749 214 L CB -1.228 40.755 42.059 -0.128 0.000 0.893 214 L HN 0.220 nan 8.230 nan 0.000 0.432 215 T N -0.220 114.391 114.554 0.094 0.000 2.821 215 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 215 T C 1.997 176.809 174.700 0.187 0.000 1.046 215 T CA 1.193 63.437 62.100 0.241 0.000 1.139 215 T CB -0.217 68.938 68.868 0.479 0.000 0.871 215 T HN 0.439 nan 8.240 nan 0.000 0.454 216 A N 1.021 123.881 122.820 0.066 0.000 1.933 216 A HA -0.019 4.301 4.320 -0.000 0.000 0.218 216 A C 2.560 180.063 177.584 -0.135 0.000 1.175 216 A CA 1.103 53.157 52.037 0.028 0.000 0.628 216 A CB -0.941 17.942 19.000 -0.194 0.000 0.814 216 A HN 0.356 nan 8.150 nan 0.000 0.444 217 V N -0.511 119.226 119.914 -0.296 0.000 2.295 217 V HA -0.304 3.816 4.120 -0.000 0.000 0.246 217 V C 2.449 178.637 176.094 0.157 0.000 1.049 217 V CA 2.540 64.727 62.300 -0.189 0.000 1.024 217 V CB -1.004 30.455 31.823 -0.607 0.000 0.648 217 V HN 0.862 nan 8.190 nan 0.000 0.447 218 H N 0.303 119.364 119.070 -0.014 0.000 2.293 218 H HA -0.149 4.407 4.556 -0.000 0.000 0.300 218 H C 2.346 177.623 175.328 -0.086 0.000 1.082 218 H CA 2.033 58.092 56.048 0.019 0.000 1.308 218 H CB 0.080 29.861 29.762 0.032 0.000 1.375 218 H HN 0.312 nan 8.280 nan 0.000 0.495 219 E N 0.509 120.738 120.200 0.049 0.000 2.077 219 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 219 E C 2.544 179.050 176.600 -0.158 0.000 0.989 219 E CA 1.233 57.609 56.400 -0.040 0.000 0.800 219 E CB -0.283 29.326 29.700 -0.152 0.000 0.746 219 E HN 0.629 nan 8.360 nan 0.000 0.452 220 I N 0.736 121.176 120.570 -0.216 0.000 2.454 220 I HA -0.165 4.005 4.170 -0.000 0.000 0.254 220 I C 2.386 178.191 176.117 -0.520 0.000 1.156 220 I CA 1.011 62.087 61.300 -0.372 0.000 1.433 220 I CB -0.528 37.124 38.000 -0.580 0.000 1.082 220 I HN 0.100 nan 8.210 nan 0.000 0.432 221 G N 0.340 108.808 108.800 -0.553 0.000 2.440 221 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 221 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 221 G C 1.511 176.094 174.900 -0.528 0.000 1.154 221 G CA 0.718 45.299 45.100 -0.865 0.000 0.767 221 G HN 0.351 nan 8.290 nan 0.000 0.552 222 H N 0.831 119.699 119.070 -0.336 0.000 2.326 222 H HA 0.005 4.561 4.556 -0.000 0.000 0.301 222 H C 3.057 178.290 175.328 -0.159 0.000 1.081 222 H CA 1.375 57.271 56.048 -0.253 0.000 1.334 222 H CB -0.550 29.060 29.762 -0.253 0.000 1.385 222 H HN 0.277 nan 8.280 nan 0.000 0.504 223 S N 0.640 116.346 115.700 0.011 0.000 2.402 223 S HA -0.096 4.374 4.470 -0.000 0.000 0.233 223 S C 2.224 177.001 174.600 0.295 0.000 1.030 223 S CA 0.779 59.060 58.200 0.135 0.000 1.003 223 S CB -0.213 63.056 63.200 0.114 0.000 0.813 223 S HN 0.295 nan 8.310 nan 0.000 0.477 224 L N 0.034 121.325 121.223 0.113 0.000 2.558 224 L HA 0.223 4.563 4.340 -0.000 0.000 0.225 224 L C 1.668 178.681 176.870 0.239 0.000 1.128 224 L CA 0.504 55.500 54.840 0.259 0.000 0.868 224 L CB -0.242 41.790 42.059 -0.046 0.000 1.006 224 L HN 0.527 nan 8.230 nan 0.000 0.454 225 G N 0.063 108.895 108.800 0.054 0.000 2.175 225 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.182 225 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.182 225 G C -0.011 174.868 174.900 -0.034 0.000 1.003 225 G CA -0.606 44.493 45.100 -0.001 0.000 0.666 225 G HN 0.119 nan 8.290 nan 0.000 0.506 226 L N 1.050 122.228 121.223 -0.075 0.000 2.325 226 L HA 0.690 5.030 4.340 -0.000 0.000 0.279 226 L C 1.281 178.137 176.870 -0.023 0.000 1.054 226 L CA -0.228 54.563 54.840 -0.082 0.000 0.804 226 L CB 1.426 43.383 42.059 -0.169 0.000 1.200 226 L HN 0.202 nan 8.230 nan 0.000 0.436 227 G N 0.276 109.075 108.800 -0.003 0.000 2.568 227 G HA2 0.339 4.299 3.960 -0.000 0.000 0.293 227 G HA3 0.339 4.299 3.960 -0.000 0.000 0.293 227 G C -0.642 174.306 174.900 0.080 0.000 1.347 227 G CA -0.559 44.551 45.100 0.018 0.000 1.039 227 G HN 0.634 nan 8.290 nan 0.000 0.523 228 H N -1.003 118.138 119.070 0.118 0.000 2.707 228 H HA 0.364 4.920 4.556 -0.000 0.000 0.359 228 H C 0.350 175.732 175.328 0.090 0.000 1.113 228 H CA 0.199 56.309 56.048 0.104 0.000 1.422 228 H CB 1.209 31.027 29.762 0.093 0.000 1.443 228 H HN 0.393 nan 8.280 nan 0.000 0.591 229 S N 0.354 116.212 115.700 0.263 0.000 2.638 229 S HA 0.147 4.617 4.470 -0.000 0.000 0.298 229 S C 0.862 175.632 174.600 0.284 0.000 1.111 229 S CA -0.431 57.905 58.200 0.228 0.000 1.027 229 S CB 1.093 64.427 63.200 0.222 0.000 1.064 229 S HN 0.724 nan 8.310 nan 0.000 0.525 230 S N 1.387 117.233 115.700 0.242 0.000 2.556 230 S HA 0.157 4.627 4.470 -0.000 0.000 0.216 230 S C 0.036 174.793 174.600 0.261 0.000 0.970 230 S CA -0.315 58.057 58.200 0.286 0.000 0.912 230 S CB -0.217 63.085 63.200 0.169 0.000 0.790 230 S HN 0.719 nan 8.310 nan 0.000 0.504 231 D N 2.970 123.485 120.400 0.191 0.000 2.325 231 D HA 0.313 4.953 4.640 -0.000 0.000 0.251 231 D C -1.839 174.371 176.300 -0.151 0.000 1.196 231 D CA -2.327 51.691 54.000 0.031 0.000 0.866 231 D CB 1.578 42.400 40.800 0.036 0.000 1.101 231 D HN -0.022 nan 8.370 nan 0.000 0.476 232 P HA -0.146 nan 4.420 nan 0.000 0.218 232 P C 0.505 177.499 177.300 -0.509 0.000 1.146 232 P CA 1.253 63.811 63.100 -0.904 0.000 0.813 232 P CB 0.330 31.697 31.700 -0.555 0.000 0.778 233 K N -1.084 119.168 120.400 -0.246 0.000 2.400 233 K HA 0.219 4.539 4.320 -0.000 0.000 0.194 233 K C 0.936 177.501 176.600 -0.059 0.000 1.033 233 K CA 0.064 56.267 56.287 -0.140 0.000 1.021 233 K CB -0.472 31.960 32.500 -0.113 0.000 0.808 233 K HN 0.041 nan 8.250 nan 0.000 0.505 234 A N 0.566 123.390 122.820 0.007 0.000 2.425 234 A HA 0.096 4.416 4.320 -0.000 0.000 0.249 234 A C 1.334 179.034 177.584 0.193 0.000 1.084 234 A CA -0.254 51.846 52.037 0.105 0.000 0.781 234 A CB 0.599 19.695 19.000 0.160 0.000 1.019 234 A HN 0.065 nan 8.150 nan 0.000 0.490 235 V N 2.849 122.889 119.914 0.210 0.000 2.759 235 V HA -0.129 3.991 4.120 -0.000 0.000 0.256 235 V C 1.549 177.882 176.094 0.398 0.000 1.080 235 V CA 1.773 64.254 62.300 0.302 0.000 1.101 235 V CB -0.444 31.582 31.823 0.339 0.000 0.698 235 V HN 0.790 nan 8.190 nan 0.000 0.477 236 M N -0.678 119.120 119.600 0.330 0.000 2.618 236 M HA 0.178 4.658 4.480 -0.000 0.000 0.240 236 M C 0.527 177.051 176.300 0.373 0.000 1.123 236 M CA -0.358 55.108 55.300 0.276 0.000 1.060 236 M CB -1.140 31.537 32.600 0.128 0.000 1.535 236 M HN 0.356 nan 8.290 nan 0.000 0.507 237 F N 4.603 124.660 119.950 0.178 0.000 2.538 237 F HA 0.167 4.694 4.527 -0.000 0.000 0.371 237 F C -1.244 174.555 175.800 -0.001 0.000 1.087 237 F CA -1.994 56.049 58.000 0.071 0.000 1.250 237 F CB 0.625 39.648 39.000 0.039 0.000 1.110 237 F HN 0.016 nan 8.300 nan 0.000 0.570 238 P HA -0.055 nan 4.420 nan 0.000 0.244 238 P C -0.396 176.619 177.300 -0.475 0.000 1.211 238 P CA 0.605 63.269 63.100 -0.726 0.000 0.760 238 P CB -0.141 30.989 31.700 -0.951 0.000 0.961 239 T N 0.653 115.005 114.554 -0.338 0.000 2.786 239 T HA 0.210 4.559 4.350 -0.000 0.000 0.283 239 T C -0.807 173.977 174.700 0.140 0.000 0.992 239 T CA -0.340 61.750 62.100 -0.017 0.000 0.954 239 T CB 0.491 69.450 68.868 0.151 0.000 0.934 239 T HN -0.067 nan 8.240 nan 0.000 0.440 240 Y N 3.692 123.982 120.300 -0.017 0.000 2.511 240 Y HA 0.391 4.941 4.550 -0.000 0.000 0.332 240 Y C 0.316 176.257 175.900 0.069 0.000 1.177 240 Y CA 0.110 58.217 58.100 0.011 0.000 1.422 240 Y CB 0.432 38.883 38.460 -0.015 0.000 1.271 240 Y HN 0.472 nan 8.280 nan 0.000 0.550 241 K N 6.709 126.783 120.400 -0.544 0.000 2.619 241 K HA 0.140 4.460 4.320 -0.000 0.000 0.251 241 K C -1.940 174.357 176.600 -0.505 0.000 0.987 241 K CA -0.785 55.304 56.287 -0.330 0.000 0.844 241 K CB 0.715 33.155 32.500 -0.099 0.000 1.237 241 K HN 0.703 nan 8.250 nan 0.000 0.447 242 Y N 4.018 124.063 120.300 -0.425 0.000 2.597 242 Y HA 0.260 4.810 4.550 -0.000 0.000 0.336 242 Y C -0.551 175.304 175.900 -0.075 0.000 1.216 242 Y CA 0.550 58.519 58.100 -0.219 0.000 1.463 242 Y CB 0.698 39.176 38.460 0.030 0.000 1.303 242 Y HN 0.253 nan 8.280 nan 0.000 0.576 243 V N 2.984 122.300 119.914 -0.997 0.000 2.851 243 V HA 0.333 4.453 4.120 -0.000 0.000 0.307 243 V C -0.869 174.727 176.094 -0.830 0.000 1.129 243 V CA -1.312 60.605 62.300 -0.640 0.000 0.932 243 V CB 1.575 33.282 31.823 -0.193 0.000 1.024 243 V HN 0.796 nan 8.190 nan 0.000 0.426 244 D N 2.252 122.375 120.400 -0.462 0.000 2.488 244 D HA 0.088 4.728 4.640 -0.000 0.000 0.238 244 D C 1.157 177.429 176.300 -0.046 0.000 1.138 244 D CA 0.697 54.595 54.000 -0.170 0.000 0.873 244 D CB 1.177 41.986 40.800 0.015 0.000 1.183 244 D HN 0.753 nan 8.370 nan 0.000 0.458 245 I N 3.457 124.033 120.570 0.011 0.000 2.264 245 I HA -0.306 3.863 4.170 -0.000 0.000 0.248 245 I C 1.216 177.349 176.117 0.027 0.000 1.111 245 I CA 1.104 62.405 61.300 0.001 0.000 1.382 245 I CB -0.069 37.768 38.000 -0.272 0.000 1.060 245 I HN 0.467 nan 8.210 nan 0.000 0.418 246 N N 0.479 119.186 118.700 0.012 0.000 2.289 246 N HA -0.147 4.593 4.740 -0.000 0.000 0.184 246 N C 1.634 177.159 175.510 0.024 0.000 1.016 246 N CA 2.003 55.061 53.050 0.014 0.000 0.872 246 N CB -0.391 38.105 38.487 0.014 0.000 0.973 246 N HN 0.569 nan 8.380 nan 0.000 0.433 247 T N -3.079 111.494 114.554 0.032 0.000 3.054 247 T HA 0.140 4.490 4.350 -0.000 0.000 0.255 247 T C 0.408 175.108 174.700 -0.000 0.000 1.035 247 T CA -0.630 61.472 62.100 0.003 0.000 0.941 247 T CB -0.461 68.398 68.868 -0.016 0.000 1.026 247 T HN 0.035 nan 8.240 nan 0.000 0.533 248 F N 4.221 124.145 119.950 -0.042 0.000 2.563 248 F HA 0.459 4.986 4.527 -0.000 0.000 0.363 248 F C 0.392 176.172 175.800 -0.033 0.000 1.123 248 F CA -0.709 57.274 58.000 -0.029 0.000 1.307 248 F CB 0.563 39.605 39.000 0.069 0.000 1.115 248 F HN 0.338 nan 8.300 nan 0.000 0.592 249 R N 5.848 125.483 120.500 -1.441 0.000 2.594 249 R HA 0.504 4.844 4.340 -0.000 0.000 0.265 249 R C -2.001 173.636 176.300 -1.105 0.000 1.070 249 R CA -1.108 54.350 56.100 -1.070 0.000 0.909 249 R CB 0.742 30.768 30.300 -0.456 0.000 1.243 249 R HN 0.722 nan 8.270 nan 0.000 0.455 250 L N 2.200 122.998 121.223 -0.709 0.000 2.483 250 L HA 0.177 4.517 4.340 -0.000 0.000 0.275 250 L C 0.823 177.534 176.870 -0.266 0.000 1.220 250 L CA -0.048 54.548 54.840 -0.407 0.000 0.833 250 L CB 0.853 42.733 42.059 -0.297 0.000 1.102 250 L HN 0.928 nan 8.230 nan 0.000 0.490 251 S N 1.055 116.667 115.700 -0.147 0.000 2.693 251 S HA 0.449 4.919 4.470 -0.000 0.000 0.276 251 S C 0.946 175.519 174.600 -0.045 0.000 1.192 251 S CA -0.263 57.880 58.200 -0.095 0.000 0.994 251 S CB 1.639 64.807 63.200 -0.054 0.000 1.012 251 S HN 0.677 nan 8.310 nan 0.000 0.550 252 A N 0.562 123.362 122.820 -0.034 0.000 1.940 252 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 252 A C 1.745 179.343 177.584 0.023 0.000 1.176 252 A CA 2.152 54.184 52.037 -0.008 0.000 0.631 252 A CB -1.495 17.498 19.000 -0.011 0.000 0.814 252 A HN 1.020 nan 8.150 nan 0.000 0.446 253 D N -0.411 120.006 120.400 0.030 0.000 2.117 253 D HA -0.157 4.483 4.640 -0.000 0.000 0.197 253 D C 1.349 177.707 176.300 0.097 0.000 0.987 253 D CA 1.509 55.544 54.000 0.058 0.000 0.829 253 D CB -0.054 40.783 40.800 0.062 0.000 0.961 253 D HN 0.407 nan 8.370 nan 0.000 0.460 254 D N 0.142 120.609 120.400 0.112 0.000 2.097 254 D HA -0.135 4.505 4.640 -0.000 0.000 0.195 254 D C 2.233 178.670 176.300 0.228 0.000 0.989 254 D CA 0.595 54.718 54.000 0.204 0.000 0.827 254 D CB -0.125 40.782 40.800 0.179 0.000 0.966 254 D HN 0.303 nan 8.370 nan 0.000 0.456 255 I N 1.400 122.050 120.570 0.133 0.000 2.127 255 I HA -0.245 3.925 4.170 -0.000 0.000 0.241 255 I C 2.489 178.684 176.117 0.131 0.000 1.075 255 I CA 1.180 62.557 61.300 0.128 0.000 1.334 255 I CB -1.005 37.029 38.000 0.057 0.000 1.040 255 I HN 0.026 nan 8.210 nan 0.000 0.405 256 R N 0.604 121.160 120.500 0.093 0.000 2.094 256 R HA -0.171 4.169 4.340 -0.000 0.000 0.239 256 R C 2.444 178.797 176.300 0.090 0.000 1.137 256 R CA 1.727 57.873 56.100 0.077 0.000 0.943 256 R CB -1.010 29.323 30.300 0.055 0.000 0.850 256 R HN 0.501 nan 8.270 nan 0.000 0.433 257 G N 1.603 110.466 108.800 0.104 0.000 2.459 257 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 257 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 257 G C 1.394 176.362 174.900 0.113 0.000 1.183 257 G CA 0.358 45.514 45.100 0.095 0.000 0.776 257 G HN 0.150 nan 8.290 nan 0.000 0.552 258 I N 0.866 121.553 120.570 0.196 0.000 2.315 258 I HA -0.089 4.081 4.170 -0.000 0.000 0.248 258 I C 2.618 178.891 176.117 0.260 0.000 1.117 258 I CA 1.297 62.755 61.300 0.263 0.000 1.404 258 I CB -0.662 37.598 38.000 0.433 0.000 1.071 258 I HN 0.314 nan 8.210 nan 0.000 0.419 259 Q N -0.311 119.605 119.800 0.193 0.000 2.311 259 Q HA -0.107 4.233 4.340 -0.000 0.000 0.203 259 Q C 2.171 178.220 176.000 0.083 0.000 0.954 259 Q CA 1.489 57.383 55.803 0.151 0.000 0.885 259 Q CB 0.009 28.817 28.738 0.117 0.000 0.963 259 Q HN 0.599 nan 8.270 nan 0.000 0.471 260 S N -0.002 115.729 115.700 0.052 0.000 2.447 260 S HA -0.060 4.410 4.470 -0.000 0.000 0.233 260 S C 1.765 176.329 174.600 -0.060 0.000 1.006 260 S CA 0.649 58.851 58.200 0.004 0.000 0.957 260 S CB -0.109 63.092 63.200 0.003 0.000 0.773 260 S HN 0.277 nan 8.310 nan 0.000 0.507 261 L N -1.530 119.627 121.223 -0.110 0.000 2.221 261 L HA 0.244 4.584 4.340 -0.000 0.000 0.202 261 L C 1.635 178.168 176.870 -0.562 0.000 1.074 261 L CA 0.861 55.467 54.840 -0.390 0.000 0.795 261 L CB -0.143 41.581 42.059 -0.557 0.000 0.960 261 L HN 0.307 nan 8.230 nan 0.000 0.458 262 Y N -0.673 119.684 120.300 0.094 0.000 2.500 262 Y HA 0.432 4.982 4.550 -0.000 0.000 0.246 262 Y C 1.400 177.360 175.900 0.099 0.000 1.146 262 Y CA 0.107 58.280 58.100 0.121 0.000 1.230 262 Y CB 0.327 38.874 38.460 0.145 0.000 1.214 262 Y HN 0.177 nan 8.280 nan 0.000 0.526 263 G N 1.265 110.163 108.800 0.164 0.000 2.601 263 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.252 263 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.252 263 G C -0.418 174.542 174.900 0.099 0.000 1.294 263 G CA 0.299 45.465 45.100 0.110 0.000 0.912 263 G HN 0.643 nan 8.290 nan 0.000 0.574 264 D N 0.000 120.433 120.400 0.055 0.000 6.856 264 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 264 D CA 0.000 54.016 54.000 0.027 0.000 0.868 264 D CB 0.000 40.810 40.800 0.016 0.000 0.688 264 D HN 0.000 nan 8.370 nan 0.000 0.683