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 1os2_1_D DATA FIRST_RESID 104 DATA SEQUENCE MMGPVWRKHY ITYRINNYTP DMNREDVDYA IRKAFQVWSN VTPLKFSKIN DATA SEQUENCE TGMADILVVF ARGAHGDDHA FDGKGGILAH AFGPGSGIGG DAHFDEDEFW DATA SEQUENCE TTHSGGTNLF LTAVHEIGHS LGLGHSSDPK AVMFPTYKYV DINTFRLSAD DATA SEQUENCE DIRGIQSLYG DPKEN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 104 M HA 0.000 nan 4.480 nan 0.000 0.227 104 M C 0.000 176.279 176.300 -0.035 0.000 1.140 104 M CA 0.000 55.283 55.300 -0.029 0.000 0.988 104 M CB 0.000 32.582 32.600 -0.031 0.000 1.302 105 M N 1.375 120.949 119.600 -0.043 0.000 2.578 105 M HA 0.558 5.035 4.480 -0.005 0.000 0.321 105 M C 0.519 176.782 176.300 -0.062 0.000 1.182 105 M CA -0.510 54.759 55.300 -0.052 0.000 0.965 105 M CB 1.734 34.298 32.600 -0.059 0.000 1.694 105 M HN 0.903 nan 8.290 nan 0.000 0.461 106 G N 3.022 111.781 108.800 -0.069 0.000 2.825 106 G HA2 0.158 4.115 3.960 -0.005 0.000 0.241 106 G HA3 0.158 4.115 3.960 -0.005 0.000 0.241 106 G C -2.341 172.499 174.900 -0.101 0.000 1.239 106 G CA -0.573 44.477 45.100 -0.083 0.000 0.859 106 G HN 0.479 nan 8.290 nan 0.000 0.598 107 P HA 0.212 nan 4.420 nan 0.000 0.268 107 P C 0.030 177.225 177.300 -0.174 0.000 1.205 107 P CA -0.085 62.929 63.100 -0.144 0.000 0.771 107 P CB 1.081 32.676 31.700 -0.174 0.000 0.858 108 V N -0.314 119.503 119.914 -0.163 0.000 2.850 108 V HA 0.451 4.569 4.120 -0.005 0.000 0.315 108 V C -0.135 175.919 176.094 -0.066 0.000 1.064 108 V CA -1.440 60.773 62.300 -0.145 0.000 0.979 108 V CB 0.606 32.271 31.823 -0.264 0.000 1.039 108 V HN 0.431 nan 8.190 nan 0.000 0.452 109 W N 2.329 123.799 121.300 0.283 0.000 2.347 109 W HA 0.300 4.957 4.660 -0.005 0.000 0.333 109 W C 1.470 178.144 176.519 0.258 0.000 1.383 109 W CA -0.437 57.079 57.345 0.285 0.000 1.283 109 W CB 0.371 30.019 29.460 0.315 0.000 1.253 109 W HN 0.606 nan 8.180 nan 0.000 0.563 110 R N 3.269 123.992 120.500 0.371 0.000 2.752 110 R HA 0.173 4.511 4.340 -0.005 0.000 0.279 110 R C -0.468 175.960 176.300 0.214 0.000 1.212 110 R CA -0.255 55.989 56.100 0.240 0.000 1.169 110 R CB -0.667 29.701 30.300 0.114 0.000 1.286 110 R HN 0.533 nan 8.270 nan 0.000 0.564 111 K N -1.416 119.168 120.400 0.307 0.000 2.568 111 K HA 0.298 4.615 4.320 -0.005 0.000 0.273 111 K C -0.771 175.995 176.600 0.276 0.000 0.951 111 K CA -0.944 55.453 56.287 0.184 0.000 0.854 111 K CB 1.208 33.809 32.500 0.168 0.000 1.424 111 K HN 0.042 nan 8.250 nan 0.000 0.427 112 H N -0.439 118.664 119.070 0.054 0.000 2.827 112 H HA 0.090 4.644 4.556 -0.004 0.000 0.269 112 H C -0.819 174.428 175.328 -0.136 0.000 1.031 112 H CA -0.373 55.646 56.048 -0.049 0.000 1.202 112 H CB 0.644 30.400 29.762 -0.011 0.000 1.511 112 H HN 0.451 nan 8.280 nan 0.000 0.517 113 Y N 2.090 122.341 120.300 -0.082 0.000 2.383 113 Y HA 0.373 4.920 4.550 -0.004 0.000 0.344 113 Y C -0.783 174.983 175.900 -0.222 0.000 0.986 113 Y CA -0.790 57.212 58.100 -0.164 0.000 1.175 113 Y CB 0.109 38.511 38.460 -0.097 0.000 1.152 113 Y HN -0.016 nan 8.280 nan 0.000 0.511 114 I N 5.391 125.617 120.570 -0.574 0.000 2.582 114 I HA 0.376 4.543 4.170 -0.005 0.000 0.292 114 I C -0.389 175.481 176.117 -0.412 0.000 1.066 114 I CA -0.831 60.192 61.300 -0.462 0.000 1.053 114 I CB 2.514 40.214 38.000 -0.501 0.000 1.241 114 I HN 0.576 nan 8.210 nan 0.000 0.421 115 T N 1.737 116.112 114.554 -0.298 0.000 2.950 115 T HA 0.758 5.106 4.350 -0.005 0.000 0.288 115 T C -0.868 173.760 174.700 -0.119 0.000 1.035 115 T CA -0.605 61.343 62.100 -0.253 0.000 1.028 115 T CB 1.892 70.651 68.868 -0.182 0.000 1.109 115 T HN 0.549 nan 8.240 nan 0.000 0.514 116 Y N -1.058 119.098 120.300 -0.239 0.000 2.588 116 Y HA 0.822 5.369 4.550 -0.004 0.000 0.343 116 Y C -0.780 175.069 175.900 -0.084 0.000 1.065 116 Y CA -1.531 56.469 58.100 -0.166 0.000 1.038 116 Y CB 1.709 39.986 38.460 -0.304 0.000 1.297 116 Y HN 1.011 nan 8.280 nan 0.000 0.467 117 R N 2.975 123.554 120.500 0.131 0.000 2.564 117 R HA 0.583 4.920 4.340 -0.005 0.000 0.284 117 R C -1.913 174.471 176.300 0.140 0.000 1.031 117 R CA -0.763 55.372 56.100 0.059 0.000 0.904 117 R CB 1.562 31.873 30.300 0.019 0.000 1.199 117 R HN 0.964 nan 8.270 nan 0.000 0.443 118 I N 4.958 125.588 120.570 0.100 0.000 2.329 118 I HA -0.027 4.140 4.170 -0.005 0.000 0.295 118 I C 1.253 177.354 176.117 -0.027 0.000 1.109 118 I CA -0.135 61.162 61.300 -0.006 0.000 1.297 118 I CB 0.696 38.595 38.000 -0.168 0.000 1.433 118 I HN 0.782 nan 8.210 nan 0.000 0.509 119 N N 5.527 124.244 118.700 0.028 0.000 2.061 119 N HA -0.194 4.543 4.740 -0.005 0.000 0.193 119 N C 0.193 175.741 175.510 0.065 0.000 1.030 119 N CA 1.569 54.657 53.050 0.062 0.000 0.856 119 N CB 0.228 38.770 38.487 0.091 0.000 1.023 119 N HN 0.798 nan 8.380 nan 0.000 0.424 120 N N -2.568 116.151 118.700 0.032 0.000 2.961 120 N HA 0.069 4.807 4.740 -0.005 0.000 0.245 120 N C -1.876 173.628 175.510 -0.010 0.000 1.404 120 N CA -0.603 52.502 53.050 0.092 0.000 0.880 120 N CB 0.400 38.970 38.487 0.138 0.000 1.461 120 N HN 0.000 nan 8.380 nan 0.000 0.510 121 Y N -0.329 119.978 120.300 0.013 0.000 2.409 121 Y HA 0.420 4.967 4.550 -0.005 0.000 0.339 121 Y C 1.263 176.891 175.900 -0.453 0.000 1.033 121 Y CA -0.615 57.360 58.100 -0.209 0.000 1.094 121 Y CB 1.908 40.278 38.460 -0.151 0.000 1.210 121 Y HN 0.606 nan 8.280 nan 0.000 0.456 122 T N 3.726 117.703 114.554 -0.962 0.000 2.898 122 T HA 0.135 4.482 4.350 -0.005 0.000 0.301 122 T C -1.527 173.011 174.700 -0.270 0.000 1.049 122 T CA -1.704 59.971 62.100 -0.708 0.000 1.095 122 T CB 0.774 69.061 68.868 -0.968 0.000 0.976 122 T HN 0.527 nan 8.240 nan 0.000 0.539 123 P HA 0.111 nan 4.420 nan 0.000 0.241 123 P C 0.390 177.679 177.300 -0.018 0.000 1.191 123 P CA 0.344 63.424 63.100 -0.035 0.000 0.771 123 P CB 0.238 31.950 31.700 0.019 0.000 0.929 124 D N -0.195 120.166 120.400 -0.066 0.000 2.264 124 D HA 0.007 4.645 4.640 -0.005 0.000 0.208 124 D C 1.135 177.339 176.300 -0.160 0.000 0.966 124 D CA 1.125 55.042 54.000 -0.137 0.000 0.864 124 D CB -0.048 40.430 40.800 -0.535 0.000 0.933 124 D HN 0.320 nan 8.370 nan 0.000 0.499 125 M N 0.088 119.609 119.600 -0.132 0.000 2.619 125 M HA 0.251 4.728 4.480 -0.005 0.000 0.297 125 M C -0.476 175.791 176.300 -0.056 0.000 1.229 125 M CA -0.923 54.321 55.300 -0.094 0.000 0.860 125 M CB 2.154 34.689 32.600 -0.108 0.000 1.741 125 M HN -0.326 nan 8.290 nan 0.000 0.462 126 N N 1.529 120.210 118.700 -0.032 0.000 2.412 126 N HA 0.035 4.772 4.740 -0.005 0.000 0.254 126 N C 0.533 176.016 175.510 -0.043 0.000 1.232 126 N CA 0.201 53.228 53.050 -0.038 0.000 0.880 126 N CB 0.955 39.425 38.487 -0.028 0.000 1.076 126 N HN 0.635 nan 8.380 nan 0.000 0.458 127 R N 2.012 122.453 120.500 -0.098 0.000 2.113 127 R HA -0.207 4.130 4.340 -0.005 0.000 0.244 127 R C 1.322 177.591 176.300 -0.052 0.000 1.142 127 R CA 1.733 57.723 56.100 -0.183 0.000 0.953 127 R CB 0.056 30.126 30.300 -0.382 0.000 0.860 127 R HN 0.651 nan 8.270 nan 0.000 0.438 128 E N -0.256 119.923 120.200 -0.035 0.000 2.153 128 E HA -0.183 4.164 4.350 -0.005 0.000 0.194 128 E C 1.480 178.136 176.600 0.093 0.000 0.988 128 E CA 1.102 57.522 56.400 0.034 0.000 0.811 128 E CB -0.035 29.671 29.700 0.011 0.000 0.746 128 E HN 0.405 nan 8.360 nan 0.000 0.466 129 D N 0.226 120.660 120.400 0.057 0.000 2.149 129 D HA -0.091 4.546 4.640 -0.005 0.000 0.201 129 D C 2.093 178.469 176.300 0.127 0.000 0.972 129 D CA 0.557 54.604 54.000 0.078 0.000 0.835 129 D CB -0.043 40.769 40.800 0.020 0.000 0.966 129 D HN 0.009 nan 8.370 nan 0.000 0.476 130 V N 1.574 121.555 119.914 0.112 0.000 2.295 130 V HA -0.209 3.908 4.120 -0.005 0.000 0.246 130 V C 1.894 178.098 176.094 0.183 0.000 1.049 130 V CA 1.653 64.028 62.300 0.125 0.000 1.024 130 V CB -0.375 31.565 31.823 0.195 0.000 0.648 130 V HN 0.060 nan 8.190 nan 0.000 0.447 131 D N -1.077 119.484 120.400 0.269 0.000 2.117 131 D HA -0.202 4.435 4.640 -0.005 0.000 0.197 131 D C 1.924 178.347 176.300 0.205 0.000 0.987 131 D CA 1.548 55.706 54.000 0.264 0.000 0.829 131 D CB -0.285 40.668 40.800 0.255 0.000 0.961 131 D HN 0.593 nan 8.370 nan 0.000 0.460 132 Y N 1.372 121.724 120.300 0.087 0.000 2.181 132 Y HA -0.161 4.386 4.550 -0.005 0.000 0.288 132 Y C 2.261 178.192 175.900 0.052 0.000 1.146 132 Y CA 1.822 59.956 58.100 0.057 0.000 1.164 132 Y CB -0.196 38.276 38.460 0.019 0.000 0.982 132 Y HN -0.051 nan 8.280 nan 0.000 0.515 133 A N 0.404 123.351 122.820 0.213 0.000 1.898 133 A HA -0.139 4.179 4.320 -0.005 0.000 0.216 133 A C 2.107 179.742 177.584 0.085 0.000 1.181 133 A CA 1.752 53.903 52.037 0.190 0.000 0.620 133 A CB -0.872 18.238 19.000 0.183 0.000 0.819 133 A HN 0.494 nan 8.150 nan 0.000 0.442 134 I N -0.448 120.122 120.570 -0.000 0.000 2.226 134 I HA -0.178 3.989 4.170 -0.005 0.000 0.245 134 I C 2.553 178.637 176.117 -0.055 0.000 1.100 134 I CA 1.370 62.610 61.300 -0.100 0.000 1.374 134 I CB -1.154 36.804 38.000 -0.069 0.000 1.057 134 I HN 0.396 nan 8.210 nan 0.000 0.413 135 R N 1.373 121.885 120.500 0.021 0.000 2.066 135 R HA -0.185 4.152 4.340 -0.005 0.000 0.232 135 R C 2.277 178.562 176.300 -0.026 0.000 1.131 135 R CA 1.511 57.646 56.100 0.059 0.000 0.955 135 R CB -0.171 30.135 30.300 0.010 0.000 0.851 135 R HN 0.292 nan 8.270 nan 0.000 0.432 136 K N -0.145 120.155 120.400 -0.166 0.000 2.148 136 K HA -0.059 4.259 4.320 -0.005 0.000 0.204 136 K C 1.893 178.554 176.600 0.101 0.000 1.050 136 K CA 1.138 57.337 56.287 -0.146 0.000 0.942 136 K CB -0.061 32.205 32.500 -0.391 0.000 0.724 136 K HN 0.179 nan 8.250 nan 0.000 0.446 137 A N 0.684 123.575 122.820 0.120 0.000 1.902 137 A HA -0.135 4.182 4.320 -0.005 0.000 0.217 137 A C 1.889 179.329 177.584 -0.239 0.000 1.181 137 A CA 1.277 53.251 52.037 -0.105 0.000 0.623 137 A CB -0.806 17.982 19.000 -0.355 0.000 0.818 137 A HN 0.364 nan 8.150 nan 0.000 0.443 138 F N 0.064 119.884 119.950 -0.217 0.000 2.171 138 F HA -0.204 4.321 4.527 -0.004 0.000 0.300 138 F C 2.695 178.471 175.800 -0.040 0.000 1.090 138 F CA 1.655 59.449 58.000 -0.343 0.000 1.293 138 F CB -0.144 38.505 39.000 -0.585 0.000 1.013 138 F HN 0.357 nan 8.300 nan 0.000 0.486 139 Q N 0.794 120.693 119.800 0.165 0.000 2.181 139 Q HA -0.172 4.165 4.340 -0.005 0.000 0.205 139 Q C 2.205 178.272 176.000 0.112 0.000 0.980 139 Q CA 1.751 57.647 55.803 0.155 0.000 0.862 139 Q CB -0.425 28.360 28.738 0.078 0.000 0.905 139 Q HN 0.343 nan 8.270 nan 0.000 0.429 140 V N 0.040 119.970 119.914 0.027 0.000 2.343 140 V HA -0.258 3.859 4.120 -0.005 0.000 0.247 140 V C 1.829 177.850 176.094 -0.122 0.000 1.051 140 V CA 2.164 64.414 62.300 -0.083 0.000 1.036 140 V CB -0.723 30.960 31.823 -0.233 0.000 0.654 140 V HN 0.457 nan 8.190 nan 0.000 0.451 141 W N -0.436 120.914 121.300 0.084 0.000 2.443 141 W HA -0.066 4.591 4.660 -0.005 0.000 0.296 141 W C 2.836 179.459 176.519 0.173 0.000 1.202 141 W CA 0.923 58.332 57.345 0.106 0.000 1.312 141 W CB -0.552 28.948 29.460 0.066 0.000 1.120 141 W HN 0.026 nan 8.180 nan 0.000 0.536 142 S N 0.795 116.782 115.700 0.479 0.000 2.374 142 S HA -0.241 4.227 4.470 -0.005 0.000 0.227 142 S C 1.526 176.227 174.600 0.168 0.000 1.037 142 S CA 1.655 60.040 58.200 0.309 0.000 1.024 142 S CB -0.614 62.769 63.200 0.305 0.000 0.861 142 S HN 0.282 nan 8.310 nan 0.000 0.456 143 N N 1.082 119.868 118.700 0.144 0.000 2.258 143 N HA -0.104 4.633 4.740 -0.005 0.000 0.187 143 N C 1.254 176.813 175.510 0.081 0.000 1.012 143 N CA 1.507 54.608 53.050 0.085 0.000 0.870 143 N CB -0.245 38.271 38.487 0.049 0.000 0.977 143 N HN 0.536 nan 8.380 nan 0.000 0.434 144 V N -3.866 116.119 119.914 0.119 0.000 3.166 144 V HA 0.386 4.503 4.120 -0.005 0.000 0.332 144 V C 0.381 176.553 176.094 0.131 0.000 1.434 144 V CA -0.039 62.327 62.300 0.110 0.000 1.121 144 V CB -0.034 31.857 31.823 0.113 0.000 1.062 144 V HN 0.164 nan 8.190 nan 0.000 0.489 145 T N -3.147 111.476 114.554 0.116 0.000 2.716 145 T HA 0.604 4.951 4.350 -0.005 0.000 0.286 145 T C -2.614 172.082 174.700 -0.007 0.000 1.052 145 T CA -1.038 61.101 62.100 0.065 0.000 1.024 145 T CB 1.577 70.472 68.868 0.045 0.000 1.349 145 T HN -0.012 nan 8.240 nan 0.000 0.525 146 P HA 0.276 nan 4.420 nan 0.000 0.249 146 P C 0.181 177.346 177.300 -0.226 0.000 1.229 146 P CA -0.111 62.913 63.100 -0.125 0.000 0.788 146 P CB -0.085 31.532 31.700 -0.139 0.000 1.072 147 L N 0.535 121.568 121.223 -0.316 0.000 2.439 147 L HA 0.198 4.536 4.340 -0.005 0.000 0.269 147 L C 0.820 177.355 176.870 -0.559 0.000 1.179 147 L CA 0.195 54.719 54.840 -0.528 0.000 0.828 147 L CB 0.238 41.887 42.059 -0.683 0.000 1.106 147 L HN -0.243 nan 8.230 nan 0.000 0.467 148 K N 3.577 123.535 120.400 -0.736 0.000 2.507 148 K HA 0.513 4.831 4.320 -0.005 0.000 0.252 148 K C -1.169 174.948 176.600 -0.805 0.000 0.943 148 K CA -0.383 55.588 56.287 -0.527 0.000 0.808 148 K CB 1.751 34.143 32.500 -0.179 0.000 1.142 148 K HN 0.160 nan 8.250 nan 0.000 0.426 149 F N 0.591 120.394 119.950 -0.245 0.000 2.480 149 F HA 0.521 5.045 4.527 -0.005 0.000 0.329 149 F C 0.642 176.223 175.800 -0.366 0.000 1.091 149 F CA -0.572 57.205 58.000 -0.373 0.000 0.972 149 F CB 2.063 40.828 39.000 -0.392 0.000 1.150 149 F HN 0.411 nan 8.300 nan 0.000 0.467 150 S N 0.973 116.480 115.700 -0.322 0.000 2.546 150 S HA 0.527 4.994 4.470 -0.005 0.000 0.274 150 S C -1.163 173.095 174.600 -0.569 0.000 1.121 150 S CA -1.242 56.763 58.200 -0.324 0.000 0.887 150 S CB 2.020 65.041 63.200 -0.298 0.000 1.094 150 S HN 0.643 nan 8.310 nan 0.000 0.474 151 K N 2.085 122.066 120.400 -0.697 0.000 2.249 151 K HA 0.554 4.871 4.320 -0.005 0.000 0.280 151 K C -0.319 175.998 176.600 -0.472 0.000 1.033 151 K CA -0.728 54.917 56.287 -1.069 0.000 0.946 151 K CB 0.309 32.327 32.500 -0.804 0.000 1.005 151 K HN 0.776 nan 8.250 nan 0.000 0.469 152 I N 0.907 121.257 120.570 -0.368 0.000 2.740 152 I HA 0.389 4.557 4.170 -0.005 0.000 0.303 152 I C -0.477 175.579 176.117 -0.102 0.000 1.044 152 I CA -1.007 60.191 61.300 -0.169 0.000 1.064 152 I CB 2.150 40.087 38.000 -0.106 0.000 1.249 152 I HN 0.551 nan 8.210 nan 0.000 0.433 153 N N 1.392 120.063 118.700 -0.048 0.000 2.250 153 N HA 0.127 4.864 4.740 -0.005 0.000 0.190 153 N C -0.002 175.514 175.510 0.010 0.000 1.116 153 N CA 0.411 53.458 53.050 -0.005 0.000 0.881 153 N CB 1.055 39.546 38.487 0.007 0.000 1.006 153 N HN 0.810 nan 8.380 nan 0.000 0.491 154 T N -1.115 113.440 114.554 0.001 0.000 2.889 154 T HA 0.587 4.935 4.350 -0.005 0.000 0.315 154 T C -0.541 174.164 174.700 0.009 0.000 1.291 154 T CA 0.170 62.277 62.100 0.012 0.000 1.028 154 T CB 1.357 70.234 68.868 0.015 0.000 1.235 154 T HN 0.366 nan 8.240 nan 0.000 0.491 155 G N 2.827 111.638 108.800 0.017 0.000 2.434 155 G HA2 0.077 4.034 3.960 -0.005 0.000 0.671 155 G HA3 0.077 4.034 3.960 -0.005 0.000 0.671 155 G C -0.777 174.139 174.900 0.026 0.000 1.280 155 G CA -0.442 44.670 45.100 0.020 0.000 0.975 155 G HN 0.834 nan 8.290 nan 0.000 0.510 156 M N 0.795 120.414 119.600 0.031 0.000 2.242 156 M HA 0.581 5.058 4.480 -0.005 0.000 0.344 156 M C 0.711 177.033 176.300 0.035 0.000 1.140 156 M CA 0.282 55.607 55.300 0.042 0.000 1.160 156 M CB 0.977 33.607 32.600 0.050 0.000 1.491 156 M HN 1.486 nan 8.290 nan 0.000 0.459 157 A N 2.867 125.714 122.820 0.045 0.000 2.387 157 A HA 0.428 4.745 4.320 -0.005 0.000 0.303 157 A C 0.426 178.049 177.584 0.064 0.000 1.145 157 A CA -0.683 51.372 52.037 0.030 0.000 0.801 157 A CB 0.898 19.906 19.000 0.013 0.000 1.342 157 A HN 0.862 nan 8.150 nan 0.000 0.440 158 D N -0.130 120.286 120.400 0.028 0.000 2.097 158 D HA -0.051 4.586 4.640 -0.005 0.000 0.195 158 D C 0.137 176.542 176.300 0.175 0.000 0.989 158 D CA 1.838 55.875 54.000 0.062 0.000 0.827 158 D CB 0.058 40.693 40.800 -0.274 0.000 0.966 158 D HN 0.471 nan 8.370 nan 0.000 0.456 159 I N 1.359 122.010 120.570 0.136 0.000 2.411 159 I HA 0.157 4.324 4.170 -0.005 0.000 0.284 159 I C -0.806 175.435 176.117 0.208 0.000 1.012 159 I CA -0.779 60.651 61.300 0.216 0.000 1.119 159 I CB 2.243 40.393 38.000 0.250 0.000 1.261 159 I HN -0.167 nan 8.210 nan 0.000 0.448 160 L N 8.187 129.529 121.223 0.199 0.000 2.289 160 L HA 0.525 4.862 4.340 -0.005 0.000 0.285 160 L C -0.520 176.470 176.870 0.200 0.000 1.049 160 L CA -0.264 54.688 54.840 0.188 0.000 0.804 160 L CB 1.552 43.721 42.059 0.184 0.000 1.195 160 L HN 0.278 nan 8.230 nan 0.000 0.428 161 V N 5.995 126.013 119.914 0.174 0.000 2.398 161 V HA 0.579 4.697 4.120 -0.005 0.000 0.286 161 V C -0.429 175.718 176.094 0.089 0.000 1.026 161 V CA -0.512 61.869 62.300 0.136 0.000 0.868 161 V CB 1.751 33.622 31.823 0.078 0.000 0.982 161 V HN 0.541 nan 8.190 nan 0.000 0.443 162 V N 5.292 125.263 119.914 0.094 0.000 2.709 162 V HA 0.540 4.657 4.120 -0.005 0.000 0.308 162 V C -0.915 175.084 176.094 -0.158 0.000 1.062 162 V CA -0.709 61.620 62.300 0.048 0.000 0.901 162 V CB 2.042 33.935 31.823 0.116 0.000 1.003 162 V HN 0.647 nan 8.190 nan 0.000 0.425 163 F N 2.766 122.723 119.950 0.013 0.000 2.415 163 F HA 0.835 5.359 4.527 -0.005 0.000 0.348 163 F C 0.463 176.271 175.800 0.014 0.000 1.119 163 F CA -0.190 57.809 58.000 -0.001 0.000 1.069 163 F CB 1.865 40.834 39.000 -0.052 0.000 1.124 163 F HN 0.659 nan 8.300 nan 0.000 0.472 164 A N 4.114 127.017 122.820 0.139 0.000 2.594 164 A HA 0.784 5.102 4.320 -0.005 0.000 0.296 164 A C -1.099 176.603 177.584 0.195 0.000 1.061 164 A CA -1.128 50.979 52.037 0.116 0.000 0.689 164 A CB 1.599 20.574 19.000 -0.042 0.000 1.280 164 A HN 0.825 nan 8.150 nan 0.000 0.406 165 R N 1.240 121.875 120.500 0.226 0.000 2.828 165 R HA 0.863 5.200 4.340 -0.005 0.000 0.264 165 R C 0.670 177.164 176.300 0.324 0.000 1.022 165 R CA -0.139 56.129 56.100 0.280 0.000 1.021 165 R CB 0.760 31.174 30.300 0.191 0.000 1.163 165 R HN 2.430 nan 8.270 nan 0.000 0.494 166 G N 0.424 109.428 108.800 0.339 0.000 2.598 166 G HA2 -0.201 3.756 3.960 -0.005 0.000 0.269 166 G HA3 -0.201 3.756 3.960 -0.005 0.000 0.269 166 G C -0.165 174.910 174.900 0.292 0.000 1.289 166 G CA -0.158 45.100 45.100 0.264 0.000 0.926 166 G HN 1.048 nan 8.290 nan 0.000 0.567 167 A N 0.768 123.674 122.820 0.142 0.000 2.524 167 A HA 0.516 4.833 4.320 -0.005 0.000 0.250 167 A C 1.015 178.637 177.584 0.063 0.000 1.078 167 A CA 1.243 53.293 52.037 0.022 0.000 0.761 167 A CB -0.258 18.740 19.000 -0.004 0.000 1.012 167 A HN 1.820 nan 8.150 nan 0.000 0.500 168 H N 1.667 120.733 119.070 -0.006 0.000 3.052 168 H HA 0.396 4.950 4.556 -0.005 0.000 0.257 168 H C 0.740 176.057 175.328 -0.019 0.000 1.193 168 H CA 0.392 56.434 56.048 -0.009 0.000 1.072 168 H CB 0.030 29.775 29.762 -0.028 0.000 1.685 168 H HN 1.428 nan 8.280 nan 0.000 0.630 169 G N 1.485 110.201 108.800 -0.141 0.000 2.164 169 G HA2 -0.199 3.759 3.960 -0.005 0.000 0.154 169 G HA3 -0.199 3.759 3.960 -0.005 0.000 0.154 169 G C -0.656 174.201 174.900 -0.071 0.000 1.014 169 G CA 0.053 45.118 45.100 -0.057 0.000 0.683 169 G HN 0.672 nan 8.290 nan 0.000 0.500 170 D N -1.317 118.983 120.400 -0.167 0.000 2.798 170 D HA 0.535 5.173 4.640 -0.005 0.000 0.308 170 D C 0.237 176.467 176.300 -0.115 0.000 1.187 170 D CA -0.503 53.467 54.000 -0.051 0.000 1.033 170 D CB -0.009 40.913 40.800 0.204 0.000 1.445 170 D HN -0.227 nan 8.370 nan 0.000 0.550 171 D N -1.643 118.714 120.400 -0.072 0.000 2.378 171 D HA -0.028 4.609 4.640 -0.005 0.000 0.222 171 D C -0.266 175.666 176.300 -0.614 0.000 0.980 171 D CA 0.869 54.663 54.000 -0.343 0.000 0.907 171 D CB -0.041 40.518 40.800 -0.402 0.000 0.899 171 D HN 0.339 nan 8.370 nan 0.000 0.527 172 H N -0.446 118.522 119.070 -0.171 0.000 2.716 172 H HA 0.511 5.065 4.556 -0.004 0.000 0.260 172 H C -0.161 174.997 175.328 -0.283 0.000 1.280 172 H CA -0.831 55.077 56.048 -0.234 0.000 1.506 172 H CB 0.537 30.070 29.762 -0.381 0.000 1.514 172 H HN -0.099 nan 8.280 nan 0.000 0.502 173 A N 2.823 125.550 122.820 -0.154 0.000 2.561 173 A HA 0.106 4.423 4.320 -0.005 0.000 0.234 173 A C -0.176 177.443 177.584 0.058 0.000 1.055 173 A CA 0.196 52.178 52.037 -0.092 0.000 0.756 173 A CB -0.186 18.804 19.000 -0.017 0.000 0.986 173 A HN 0.394 nan 8.150 nan 0.000 0.505 174 F N 0.730 120.911 119.950 0.385 0.000 2.410 174 F HA 0.275 4.799 4.527 -0.005 0.000 0.334 174 F C 1.090 176.983 175.800 0.155 0.000 1.134 174 F CA -0.183 57.966 58.000 0.249 0.000 1.227 174 F CB 0.862 39.967 39.000 0.175 0.000 1.194 174 F HN 0.668 nan 8.300 nan 0.000 0.571 175 D N -0.673 119.941 120.400 0.356 0.000 2.559 175 D HA 0.373 5.011 4.640 -0.005 0.000 0.234 175 D C 0.849 177.236 176.300 0.145 0.000 1.226 175 D CA 0.069 54.189 54.000 0.201 0.000 0.830 175 D CB -0.141 40.759 40.800 0.166 0.000 1.028 175 D HN 0.764 nan 8.370 nan 0.000 0.492 176 G N 1.162 110.058 108.800 0.160 0.000 2.697 176 G HA2 -0.332 3.625 3.960 -0.005 0.000 0.240 176 G HA3 -0.332 3.625 3.960 -0.005 0.000 0.240 176 G C -0.216 174.711 174.900 0.044 0.000 1.346 176 G CA -0.336 44.822 45.100 0.096 0.000 0.887 176 G HN 0.631 nan 8.290 nan 0.000 0.569 177 K N 0.903 121.313 120.400 0.016 0.000 2.472 177 K HA 0.483 4.800 4.320 -0.005 0.000 0.280 177 K C 1.190 177.770 176.600 -0.032 0.000 1.028 177 K CA 1.353 57.624 56.287 -0.026 0.000 1.045 177 K CB -0.297 32.187 32.500 -0.027 0.000 0.902 177 K HN 2.571 nan 8.250 nan 0.000 0.478 178 G N 2.506 111.264 108.800 -0.069 0.000 2.615 178 G HA2 0.150 4.108 3.960 -0.005 0.000 0.218 178 G HA3 0.150 4.108 3.960 -0.005 0.000 0.218 178 G C 0.463 175.347 174.900 -0.026 0.000 1.339 178 G CA -0.482 44.584 45.100 -0.057 0.000 0.884 178 G HN 1.606 nan 8.290 nan 0.000 0.559 179 G N -1.104 107.694 108.800 -0.004 0.000 2.528 179 G HA2 0.019 3.976 3.960 -0.005 0.000 0.262 179 G HA3 0.019 3.976 3.960 -0.005 0.000 0.262 179 G C 0.453 175.370 174.900 0.029 0.000 1.200 179 G CA 0.450 45.567 45.100 0.027 0.000 0.951 179 G HN 1.778 nan 8.290 nan 0.000 0.566 180 I N 1.918 122.537 120.570 0.081 0.000 2.598 180 I HA 0.156 4.323 4.170 -0.005 0.000 0.284 180 I C 1.775 177.903 176.117 0.017 0.000 1.140 180 I CA -0.049 61.312 61.300 0.101 0.000 1.420 180 I CB 0.825 38.959 38.000 0.223 0.000 1.387 180 I HN 0.452 nan 8.210 nan 0.000 0.553 181 L N 6.570 127.772 121.223 -0.035 0.000 2.249 181 L HA 0.317 4.655 4.340 -0.005 0.000 0.207 181 L C 0.846 177.663 176.870 -0.087 0.000 1.090 181 L CA 0.339 55.127 54.840 -0.087 0.000 0.802 181 L CB -0.288 41.722 42.059 -0.081 0.000 0.947 181 L HN 0.792 nan 8.230 nan 0.000 0.453 182 A N -1.352 121.421 122.820 -0.080 0.000 2.515 182 A HA 0.572 4.889 4.320 -0.005 0.000 0.292 182 A C -1.484 176.083 177.584 -0.028 0.000 1.065 182 A CA -0.623 51.271 52.037 -0.238 0.000 0.641 182 A CB 0.848 19.559 19.000 -0.482 0.000 1.306 182 A HN 0.304 nan 8.150 nan 0.000 0.441 183 H N -1.241 117.790 119.070 -0.066 0.000 2.981 183 H HA 0.892 5.445 4.556 -0.005 0.000 0.327 183 H C -0.752 174.342 175.328 -0.391 0.000 1.342 183 H CA -0.638 55.306 56.048 -0.173 0.000 1.123 183 H CB 1.441 31.094 29.762 -0.181 0.000 1.851 183 H HN 2.007 nan 8.280 nan 0.000 0.531 184 A N 0.917 123.570 122.820 -0.279 0.000 2.599 184 A HA 0.624 4.941 4.320 -0.005 0.000 0.290 184 A C -2.187 175.036 177.584 -0.601 0.000 1.101 184 A CA -0.806 51.015 52.037 -0.359 0.000 0.674 184 A CB 1.551 20.466 19.000 -0.142 0.000 1.277 184 A HN 0.438 nan 8.150 nan 0.000 0.419 185 F N 0.184 120.054 119.950 -0.134 0.000 2.546 185 F HA 0.615 5.140 4.527 -0.004 0.000 0.320 185 F C 1.134 176.874 175.800 -0.101 0.000 1.076 185 F CA -0.038 57.873 58.000 -0.149 0.000 0.928 185 F CB 2.315 41.238 39.000 -0.129 0.000 1.189 185 F HN 0.848 nan 8.300 nan 0.000 0.465 186 G N 1.393 110.217 108.800 0.039 0.000 2.621 186 G HA2 0.444 4.401 3.960 -0.005 0.000 0.271 186 G HA3 0.444 4.401 3.960 -0.005 0.000 0.271 186 G C -2.852 171.950 174.900 -0.163 0.000 1.236 186 G CA -1.581 43.488 45.100 -0.052 0.000 0.958 186 G HN 0.303 nan 8.290 nan 0.000 0.512 187 P HA 0.369 nan 4.420 nan 0.000 0.265 187 P C 0.442 177.372 177.300 -0.616 0.000 1.193 187 P CA 0.896 63.411 63.100 -0.975 0.000 0.765 187 P CB 1.115 32.055 31.700 -1.267 0.000 0.823 188 G N 0.972 109.417 108.800 -0.593 0.000 2.315 188 G HA2 0.381 4.338 3.960 -0.005 0.000 0.294 188 G HA3 0.381 4.338 3.960 -0.005 0.000 0.294 188 G C -0.753 174.077 174.900 -0.117 0.000 1.300 188 G CA -0.415 44.517 45.100 -0.280 0.000 0.843 188 G HN 0.492 nan 8.290 nan 0.000 0.527 189 S N -0.634 115.044 115.700 -0.036 0.000 2.634 189 S HA 0.682 5.149 4.470 -0.005 0.000 0.261 189 S C 1.631 176.243 174.600 0.020 0.000 1.271 189 S CA 1.000 59.222 58.200 0.037 0.000 0.985 189 S CB 0.831 64.045 63.200 0.024 0.000 0.968 189 S HN 2.794 nan 8.310 nan 0.000 0.568 190 G N 1.267 110.093 108.800 0.043 0.000 2.660 190 G HA2 -0.383 3.574 3.960 -0.005 0.000 0.321 190 G HA3 -0.383 3.574 3.960 -0.005 0.000 0.321 190 G C 0.733 175.635 174.900 0.003 0.000 1.246 190 G CA 0.638 45.749 45.100 0.019 0.000 1.000 190 G HN 1.386 nan 8.290 nan 0.000 0.550 191 I N 2.993 123.508 120.570 -0.090 0.000 2.502 191 I HA 0.120 4.287 4.170 -0.005 0.000 0.258 191 I C 2.044 178.075 176.117 -0.144 0.000 1.172 191 I CA 1.587 62.771 61.300 -0.193 0.000 1.430 191 I CB -0.742 36.968 38.000 -0.483 0.000 1.086 191 I HN 0.897 nan 8.210 nan 0.000 0.440 192 G N 0.190 108.940 108.800 -0.082 0.000 2.187 192 G HA2 0.257 4.214 3.960 -0.005 0.000 0.239 192 G HA3 0.257 4.214 3.960 -0.005 0.000 0.239 192 G C 1.069 176.060 174.900 0.150 0.000 1.200 192 G CA 0.150 45.239 45.100 -0.017 0.000 0.888 192 G HN 0.904 nan 8.290 nan 0.000 0.482 193 G N 2.250 111.171 108.800 0.201 0.000 2.225 193 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.254 193 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.254 193 G C 0.304 175.390 174.900 0.310 0.000 0.988 193 G CA 0.512 45.850 45.100 0.397 0.000 0.625 193 G HN 0.839 nan 8.290 nan 0.000 0.527 194 D N 0.935 121.489 120.400 0.255 0.000 2.357 194 D HA 0.634 5.271 4.640 -0.005 0.000 0.242 194 D C 0.501 176.817 176.300 0.027 0.000 1.153 194 D CA 1.119 55.224 54.000 0.175 0.000 0.918 194 D CB 1.310 42.208 40.800 0.163 0.000 1.181 194 D HN 0.958 nan 8.370 nan 0.000 0.435 195 A N 1.570 124.369 122.820 -0.035 0.000 2.381 195 A HA 0.535 4.853 4.320 -0.005 0.000 0.299 195 A C -1.235 176.249 177.584 -0.167 0.000 1.049 195 A CA -0.616 51.305 52.037 -0.193 0.000 0.715 195 A CB 0.781 19.715 19.000 -0.109 0.000 1.222 195 A HN 0.687 nan 8.150 nan 0.000 0.428 196 H N 0.702 119.504 119.070 -0.446 0.000 2.529 196 H HA 0.588 5.142 4.556 -0.005 0.000 0.348 196 H C -1.545 173.248 175.328 -0.892 0.000 1.079 196 H CA -0.461 55.335 56.048 -0.420 0.000 1.198 196 H CB 1.915 31.527 29.762 -0.250 0.000 1.521 196 H HN 0.584 nan 8.280 nan 0.000 0.514 197 F N 0.896 120.543 119.950 -0.504 0.000 2.508 197 F HA 0.118 4.642 4.527 -0.005 0.000 0.325 197 F C 0.229 175.711 175.800 -0.529 0.000 1.090 197 F CA -0.954 56.650 58.000 -0.661 0.000 0.945 197 F CB 1.464 39.678 39.000 -1.310 0.000 1.156 197 F HN 0.501 nan 8.300 nan 0.000 0.463 198 D N 2.234 122.361 120.400 -0.455 0.000 2.336 198 D HA 0.038 4.676 4.640 -0.005 0.000 0.249 198 D C 0.905 177.279 176.300 0.122 0.000 1.213 198 D CA 0.110 53.698 54.000 -0.687 0.000 0.870 198 D CB 1.109 41.319 40.800 -0.984 0.000 1.076 198 D HN 0.595 nan 8.370 nan 0.000 0.483 199 E N 2.520 122.846 120.200 0.210 0.000 2.338 199 E HA -0.135 4.212 4.350 -0.005 0.000 0.197 199 E C 0.649 177.359 176.600 0.184 0.000 1.007 199 E CA 0.908 57.517 56.400 0.350 0.000 0.849 199 E CB 0.154 30.019 29.700 0.274 0.000 0.774 199 E HN 0.433 nan 8.360 nan 0.000 0.506 200 D N 0.729 121.183 120.400 0.089 0.000 2.371 200 D HA -0.071 4.566 4.640 -0.005 0.000 0.221 200 D C 0.005 176.268 176.300 -0.063 0.000 0.986 200 D CA 0.507 54.526 54.000 0.032 0.000 0.899 200 D CB 0.038 40.861 40.800 0.038 0.000 0.902 200 D HN 0.246 nan 8.370 nan 0.000 0.530 201 E N 0.033 120.125 120.200 -0.179 0.000 2.371 201 E HA 0.117 4.464 4.350 -0.005 0.000 0.257 201 E C -0.310 176.012 176.600 -0.462 0.000 1.134 201 E CA -0.560 55.556 56.400 -0.473 0.000 0.919 201 E CB 0.617 29.665 29.700 -1.086 0.000 1.025 201 E HN -0.044 nan 8.360 nan 0.000 0.438 202 F N 1.720 121.318 119.950 -0.587 0.000 2.313 202 F HA 0.252 4.776 4.527 -0.005 0.000 0.369 202 F C -0.830 174.658 175.800 -0.521 0.000 1.109 202 F CA -1.089 56.648 58.000 -0.438 0.000 1.132 202 F CB 0.232 39.092 39.000 -0.233 0.000 1.291 202 F HN 0.302 nan 8.300 nan 0.000 0.496 203 W N 5.130 126.082 121.300 -0.579 0.000 2.238 203 W HA 0.474 5.130 4.660 -0.005 0.000 0.321 203 W C 0.363 176.525 176.519 -0.594 0.000 1.293 203 W CA -0.145 56.940 57.345 -0.433 0.000 1.204 203 W CB 1.162 30.463 29.460 -0.264 0.000 1.167 203 W HN 0.590 nan 8.180 nan 0.000 0.553 204 T N -2.389 112.056 114.554 -0.182 0.000 2.778 204 T HA 0.395 4.742 4.350 -0.005 0.000 0.293 204 T C 0.438 175.059 174.700 -0.132 0.000 1.144 204 T CA -0.313 61.602 62.100 -0.308 0.000 1.010 204 T CB 1.415 69.839 68.868 -0.740 0.000 1.325 204 T HN 0.381 nan 8.240 nan 0.000 0.515 205 T N -1.519 112.967 114.554 -0.112 0.000 3.145 205 T HA 0.291 4.639 4.350 -0.005 0.000 0.255 205 T C 0.653 175.443 174.700 0.149 0.000 1.039 205 T CA 0.015 62.153 62.100 0.063 0.000 0.928 205 T CB -0.794 68.129 68.868 0.090 0.000 1.029 205 T HN 0.957 nan 8.240 nan 0.000 0.554 206 H N -0.701 118.448 119.070 0.131 0.000 3.476 206 H HA 0.519 5.072 4.556 -0.005 0.000 0.317 206 H C 0.612 175.857 175.328 -0.138 0.000 1.674 206 H CA -0.118 55.965 56.048 0.058 0.000 1.247 206 H CB 0.692 30.438 29.762 -0.026 0.000 1.740 206 H HN 0.109 nan 8.280 nan 0.000 0.667 207 S N -0.663 114.815 115.700 -0.370 0.000 2.593 207 S HA 0.230 4.697 4.470 -0.005 0.000 0.217 207 S C 0.992 175.552 174.600 -0.066 0.000 0.966 207 S CA -0.009 57.787 58.200 -0.673 0.000 0.914 207 S CB -0.478 62.097 63.200 -1.043 0.000 0.776 207 S HN 0.800 nan 8.310 nan 0.000 0.523 208 G N 0.131 109.074 108.800 0.239 0.000 2.504 208 G HA2 0.537 4.494 3.960 -0.005 0.000 0.288 208 G HA3 0.537 4.494 3.960 -0.005 0.000 0.288 208 G C 0.803 175.746 174.900 0.071 0.000 1.182 208 G CA -0.165 45.058 45.100 0.205 0.000 0.894 208 G HN 0.856 nan 8.290 nan 0.000 0.521 209 G N -0.213 108.640 108.800 0.088 0.000 2.652 209 G HA2 -0.142 3.815 3.960 -0.005 0.000 0.318 209 G HA3 -0.142 3.815 3.960 -0.005 0.000 0.318 209 G C 0.212 175.027 174.900 -0.142 0.000 1.295 209 G CA 0.836 45.948 45.100 0.020 0.000 0.999 209 G HN 1.456 nan 8.290 nan 0.000 0.548 210 T N 0.522 114.881 114.554 -0.325 0.000 2.840 210 T HA 0.496 4.843 4.350 -0.005 0.000 0.287 210 T C -0.136 174.466 174.700 -0.163 0.000 0.991 210 T CA -0.269 61.541 62.100 -0.483 0.000 0.964 210 T CB 1.584 69.909 68.868 -0.904 0.000 0.954 210 T HN 0.754 nan 8.240 nan 0.000 0.438 211 N N 2.348 121.083 118.700 0.058 0.000 2.442 211 N HA 0.180 4.917 4.740 -0.005 0.000 0.265 211 N C 1.073 176.762 175.510 0.298 0.000 1.138 211 N CA -0.500 52.702 53.050 0.254 0.000 0.956 211 N CB 0.663 39.428 38.487 0.464 0.000 1.067 211 N HN 0.494 nan 8.380 nan 0.000 0.474 212 L N 5.568 126.962 121.223 0.285 0.000 2.056 212 L HA 0.054 4.392 4.340 -0.005 0.000 0.207 212 L C 1.556 178.432 176.870 0.010 0.000 1.078 212 L CA 1.636 56.558 54.840 0.135 0.000 0.749 212 L CB -0.869 41.183 42.059 -0.011 0.000 0.901 212 L HN 0.761 nan 8.230 nan 0.000 0.433 213 F N -0.365 119.572 119.950 -0.023 0.000 2.102 213 F HA -0.223 4.301 4.527 -0.006 0.000 0.298 213 F C 1.977 177.694 175.800 -0.137 0.000 1.105 213 F CA 1.936 59.878 58.000 -0.096 0.000 1.239 213 F CB -0.218 38.741 39.000 -0.068 0.000 0.991 213 F HN 0.050 nan 8.300 nan 0.000 0.474 214 L N -0.293 120.690 121.223 -0.400 0.000 2.109 214 L HA -0.158 4.179 4.340 -0.005 0.000 0.207 214 L C 2.328 179.039 176.870 -0.264 0.000 1.086 214 L CA 1.560 56.051 54.840 -0.581 0.000 0.760 214 L CB -0.912 41.081 42.059 -0.111 0.000 0.910 214 L HN 0.192 nan 8.230 nan 0.000 0.437 215 T N -0.227 114.320 114.554 -0.011 0.000 2.857 215 T HA -0.085 4.263 4.350 -0.005 0.000 0.266 215 T C 2.017 176.779 174.700 0.103 0.000 1.048 215 T CA 1.120 63.291 62.100 0.120 0.000 1.139 215 T CB -0.126 68.915 68.868 0.288 0.000 0.874 215 T HN 0.409 nan 8.240 nan 0.000 0.455 216 A N 1.177 123.985 122.820 -0.019 0.000 1.933 216 A HA -0.039 4.278 4.320 -0.005 0.000 0.218 216 A C 2.559 180.030 177.584 -0.188 0.000 1.175 216 A CA 1.225 53.227 52.037 -0.059 0.000 0.628 216 A CB -1.033 17.812 19.000 -0.259 0.000 0.814 216 A HN 0.345 nan 8.150 nan 0.000 0.444 217 V N -0.405 119.286 119.914 -0.370 0.000 2.287 217 V HA -0.335 3.782 4.120 -0.005 0.000 0.248 217 V C 2.455 178.623 176.094 0.124 0.000 1.053 217 V CA 2.642 64.777 62.300 -0.275 0.000 1.027 217 V CB -1.066 30.349 31.823 -0.679 0.000 0.646 217 V HN 0.860 nan 8.190 nan 0.000 0.447 218 H N 0.329 119.379 119.070 -0.034 0.000 2.270 218 H HA -0.141 4.411 4.556 -0.005 0.000 0.299 218 H C 2.339 177.605 175.328 -0.102 0.000 1.077 218 H CA 1.975 58.023 56.048 0.000 0.000 1.294 218 H CB 0.046 29.810 29.762 0.003 0.000 1.371 218 H HN 0.300 nan 8.280 nan 0.000 0.491 219 E N 0.357 120.597 120.200 0.067 0.000 2.153 219 E HA -0.134 4.213 4.350 -0.005 0.000 0.194 219 E C 2.474 179.001 176.600 -0.122 0.000 0.988 219 E CA 0.988 57.371 56.400 -0.027 0.000 0.811 219 E CB -0.126 29.494 29.700 -0.134 0.000 0.746 219 E HN 0.643 nan 8.360 nan 0.000 0.466 220 I N 0.419 120.900 120.570 -0.148 0.000 2.353 220 I HA -0.119 4.048 4.170 -0.005 0.000 0.248 220 I C 2.406 178.299 176.117 -0.372 0.000 1.119 220 I CA 0.859 62.002 61.300 -0.262 0.000 1.417 220 I CB -0.551 37.168 38.000 -0.467 0.000 1.078 220 I HN 0.098 nan 8.210 nan 0.000 0.421 221 G N 0.851 109.421 108.800 -0.382 0.000 2.529 221 G HA2 -0.300 3.657 3.960 -0.005 0.000 0.219 221 G HA3 -0.300 3.657 3.960 -0.005 0.000 0.219 221 G C 1.468 176.095 174.900 -0.456 0.000 1.177 221 G CA 0.979 45.658 45.100 -0.702 0.000 0.773 221 G HN 0.352 nan 8.290 nan 0.000 0.573 222 H N 0.895 119.797 119.070 -0.280 0.000 2.319 222 H HA -0.063 4.490 4.556 -0.005 0.000 0.297 222 H C 3.057 178.303 175.328 -0.137 0.000 1.097 222 H CA 1.486 57.404 56.048 -0.218 0.000 1.285 222 H CB -0.769 28.862 29.762 -0.218 0.000 1.368 222 H HN 0.305 nan 8.280 nan 0.000 0.495 223 S N 0.590 116.304 115.700 0.023 0.000 2.402 223 S HA -0.112 4.355 4.470 -0.005 0.000 0.233 223 S C 2.253 177.036 174.600 0.304 0.000 1.030 223 S CA 0.915 59.203 58.200 0.146 0.000 1.003 223 S CB -0.229 63.072 63.200 0.167 0.000 0.813 223 S HN 0.310 nan 8.310 nan 0.000 0.477 224 L N -0.194 121.121 121.223 0.154 0.000 2.567 224 L HA 0.257 4.595 4.340 -0.005 0.000 0.225 224 L C 1.742 178.739 176.870 0.212 0.000 1.119 224 L CA 0.519 55.531 54.840 0.287 0.000 0.871 224 L CB -0.179 41.867 42.059 -0.021 0.000 1.036 224 L HN 0.525 nan 8.230 nan 0.000 0.459 225 G N -0.106 108.715 108.800 0.035 0.000 2.205 225 G HA2 -0.171 3.786 3.960 -0.005 0.000 0.180 225 G HA3 -0.171 3.786 3.960 -0.005 0.000 0.180 225 G C 0.071 174.945 174.900 -0.043 0.000 1.004 225 G CA -0.625 44.465 45.100 -0.017 0.000 0.670 225 G HN 0.092 nan 8.290 nan 0.000 0.496 226 L N 1.272 122.448 121.223 -0.078 0.000 2.350 226 L HA 0.636 4.974 4.340 -0.005 0.000 0.275 226 L C 1.492 178.366 176.870 0.006 0.000 1.099 226 L CA -0.124 54.666 54.840 -0.083 0.000 0.808 226 L CB 1.164 43.106 42.059 -0.194 0.000 1.149 226 L HN 0.209 nan 8.230 nan 0.000 0.442 227 G N 0.440 109.238 108.800 -0.003 0.000 2.509 227 G HA2 0.250 4.207 3.960 -0.005 0.000 0.269 227 G HA3 0.250 4.207 3.960 -0.005 0.000 0.269 227 G C -0.305 174.635 174.900 0.067 0.000 1.416 227 G CA -0.477 44.623 45.100 0.000 0.000 1.052 227 G HN 0.652 nan 8.290 nan 0.000 0.542 228 H N -1.513 117.637 119.070 0.134 0.000 2.660 228 H HA 0.402 4.956 4.556 -0.004 0.000 0.374 228 H C 0.208 175.597 175.328 0.100 0.000 1.291 228 H CA 0.153 56.271 56.048 0.117 0.000 1.437 228 H CB 1.127 30.955 29.762 0.111 0.000 1.509 228 H HN 0.402 nan 8.280 nan 0.000 0.614 229 S N -0.197 115.683 115.700 0.300 0.000 2.537 229 S HA 0.128 4.595 4.470 -0.005 0.000 0.301 229 S C 0.777 175.560 174.600 0.306 0.000 1.092 229 S CA -0.502 57.853 58.200 0.258 0.000 1.048 229 S CB 1.030 64.391 63.200 0.270 0.000 1.053 229 S HN 0.706 nan 8.310 nan 0.000 0.501 230 S N 1.871 117.727 115.700 0.259 0.000 2.593 230 S HA 0.108 4.575 4.470 -0.005 0.000 0.217 230 S C 0.237 175.055 174.600 0.363 0.000 0.966 230 S CA -0.207 58.191 58.200 0.330 0.000 0.914 230 S CB -0.234 63.079 63.200 0.189 0.000 0.776 230 S HN 0.731 nan 8.310 nan 0.000 0.523 231 D N 3.225 123.761 120.400 0.226 0.000 2.339 231 D HA 0.255 4.892 4.640 -0.005 0.000 0.256 231 D C -2.029 174.106 176.300 -0.275 0.000 1.214 231 D CA -2.212 51.794 54.000 0.009 0.000 0.877 231 D CB 1.577 42.390 40.800 0.021 0.000 1.111 231 D HN 0.037 nan 8.370 nan 0.000 0.478 232 P HA -0.028 nan 4.420 nan 0.000 0.234 232 P C 0.381 177.358 177.300 -0.539 0.000 1.167 232 P CA 0.771 63.076 63.100 -1.326 0.000 0.763 232 P CB 0.323 31.427 31.700 -0.993 0.000 0.835 233 K N -0.712 119.518 120.400 -0.283 0.000 2.426 233 K HA 0.225 4.542 4.320 -0.005 0.000 0.193 233 K C 0.928 177.484 176.600 -0.072 0.000 1.028 233 K CA -0.014 56.181 56.287 -0.154 0.000 1.047 233 K CB -0.154 32.274 32.500 -0.119 0.000 0.821 233 K HN 0.038 nan 8.250 nan 0.000 0.513 234 A N 0.456 123.266 122.820 -0.015 0.000 2.388 234 A HA 0.127 4.445 4.320 -0.005 0.000 0.257 234 A C 1.225 178.916 177.584 0.178 0.000 1.095 234 A CA -0.399 51.692 52.037 0.091 0.000 0.791 234 A CB 0.784 19.878 19.000 0.155 0.000 1.029 234 A HN 0.060 nan 8.150 nan 0.000 0.489 235 V N 2.652 122.690 119.914 0.206 0.000 2.759 235 V HA -0.120 3.997 4.120 -0.005 0.000 0.256 235 V C 1.466 177.796 176.094 0.393 0.000 1.080 235 V CA 1.683 64.167 62.300 0.306 0.000 1.101 235 V CB -0.463 31.572 31.823 0.353 0.000 0.698 235 V HN 0.775 nan 8.190 nan 0.000 0.477 236 M N -0.583 119.208 119.600 0.319 0.000 2.628 236 M HA 0.174 4.651 4.480 -0.005 0.000 0.232 236 M C 0.471 176.995 176.300 0.373 0.000 1.128 236 M CA -0.383 55.063 55.300 0.243 0.000 1.040 236 M CB -1.274 31.408 32.600 0.137 0.000 1.608 236 M HN 0.336 nan 8.290 nan 0.000 0.507 237 F N 4.099 124.158 119.950 0.181 0.000 2.529 237 F HA 0.166 4.693 4.527 0.001 0.000 0.365 237 F C -1.251 174.534 175.800 -0.023 0.000 1.102 237 F CA -1.773 56.267 58.000 0.065 0.000 1.271 237 F CB 0.722 39.745 39.000 0.039 0.000 1.120 237 F HN 0.015 nan 8.300 nan 0.000 0.579 238 P HA -0.047 nan 4.420 nan 0.000 0.237 238 P C -0.155 176.919 177.300 -0.377 0.000 1.178 238 P CA 0.693 63.402 63.100 -0.651 0.000 0.766 238 P CB -0.050 31.141 31.700 -0.849 0.000 0.876 239 T N 0.778 115.178 114.554 -0.256 0.000 2.799 239 T HA 0.188 4.535 4.350 -0.005 0.000 0.286 239 T C -0.630 174.122 174.700 0.085 0.000 0.973 239 T CA -0.253 61.832 62.100 -0.025 0.000 1.035 239 T CB 0.362 69.290 68.868 0.101 0.000 0.932 239 T HN -0.033 nan 8.240 nan 0.000 0.469 240 Y N 4.873 125.151 120.300 -0.037 0.000 2.544 240 Y HA 0.323 4.872 4.550 -0.002 0.000 0.330 240 Y C 0.389 176.321 175.900 0.054 0.000 1.136 240 Y CA 0.044 58.136 58.100 -0.012 0.000 1.417 240 Y CB 0.317 38.757 38.460 -0.034 0.000 1.229 240 Y HN 0.455 nan 8.280 nan 0.000 0.532 241 K N 6.773 126.760 120.400 -0.688 0.000 2.498 241 K HA 0.195 4.512 4.320 -0.005 0.000 0.254 241 K C -2.183 174.044 176.600 -0.623 0.000 0.933 241 K CA -0.889 55.034 56.287 -0.607 0.000 0.806 241 K CB 1.258 33.638 32.500 -0.200 0.000 1.301 241 K HN 0.712 nan 8.250 nan 0.000 0.432 242 Y N 3.235 123.241 120.300 -0.490 0.000 2.442 242 Y HA 0.318 4.865 4.550 -0.006 0.000 0.330 242 Y C -0.540 175.320 175.900 -0.068 0.000 1.129 242 Y CA 0.189 58.165 58.100 -0.207 0.000 1.365 242 Y CB 0.721 39.165 38.460 -0.026 0.000 1.233 242 Y HN 0.411 nan 8.280 nan 0.000 0.529 243 V N 2.993 122.407 119.914 -0.833 0.000 2.962 243 V HA 0.442 4.559 4.120 -0.005 0.000 0.313 243 V C -0.867 174.713 176.094 -0.857 0.000 1.099 243 V CA -1.190 60.755 62.300 -0.592 0.000 0.971 243 V CB 1.823 33.570 31.823 -0.127 0.000 1.028 243 V HN 0.814 nan 8.190 nan 0.000 0.430 244 D N 1.966 122.113 120.400 -0.421 0.000 2.424 244 D HA 0.102 4.740 4.640 -0.005 0.000 0.244 244 D C 1.076 177.347 176.300 -0.048 0.000 1.134 244 D CA 0.516 54.417 54.000 -0.166 0.000 0.881 244 D CB 1.150 41.965 40.800 0.025 0.000 1.191 244 D HN 0.748 nan 8.370 nan 0.000 0.445 245 I N 3.355 123.916 120.570 -0.015 0.000 2.264 245 I HA -0.243 3.924 4.170 -0.005 0.000 0.248 245 I C 1.324 177.435 176.117 -0.010 0.000 1.111 245 I CA 1.175 62.451 61.300 -0.040 0.000 1.382 245 I CB -0.074 37.793 38.000 -0.220 0.000 1.060 245 I HN 0.476 nan 8.210 nan 0.000 0.418 246 N N -0.413 118.289 118.700 0.003 0.000 2.412 246 N HA -0.077 4.660 4.740 -0.005 0.000 0.184 246 N C 1.426 176.956 175.510 0.033 0.000 1.101 246 N CA 0.874 53.932 53.050 0.014 0.000 0.881 246 N CB 0.178 38.667 38.487 0.003 0.000 0.969 246 N HN 0.173 nan 8.380 nan 0.000 0.459 247 T N -0.765 113.817 114.554 0.046 0.000 3.037 247 T HA 0.132 4.479 4.350 -0.005 0.000 0.252 247 T C -0.063 174.663 174.700 0.042 0.000 1.073 247 T CA -0.379 61.739 62.100 0.028 0.000 1.091 247 T CB -0.264 68.614 68.868 0.018 0.000 0.935 247 T HN 0.212 nan 8.240 nan 0.000 0.488 248 F N 4.212 124.142 119.950 -0.033 0.000 2.623 248 F HA 0.301 4.826 4.527 -0.004 0.000 0.383 248 F C 0.284 176.067 175.800 -0.028 0.000 1.077 248 F CA -0.171 57.818 58.000 -0.018 0.000 1.268 248 F CB 0.386 39.437 39.000 0.083 0.000 1.053 248 F HN -0.159 nan 8.300 nan 0.000 0.571 249 R N 5.936 125.799 120.500 -1.062 0.000 2.808 249 R HA 0.465 4.802 4.340 -0.005 0.000 0.272 249 R C -1.078 174.471 176.300 -1.251 0.000 0.995 249 R CA -1.217 54.308 56.100 -0.958 0.000 0.917 249 R CB 1.453 31.491 30.300 -0.437 0.000 1.217 249 R HN 0.738 nan 8.270 nan 0.000 0.471 250 L N 1.369 122.110 121.223 -0.803 0.000 2.461 250 L HA 0.152 4.489 4.340 -0.005 0.000 0.272 250 L C 0.994 177.688 176.870 -0.293 0.000 1.197 250 L CA 0.050 54.606 54.840 -0.474 0.000 0.836 250 L CB 0.438 42.312 42.059 -0.309 0.000 1.105 250 L HN 0.721 nan 8.230 nan 0.000 0.477 251 S N 1.334 116.931 115.700 -0.172 0.000 2.624 251 S HA 0.316 4.783 4.470 -0.005 0.000 0.263 251 S C 1.089 175.660 174.600 -0.048 0.000 1.287 251 S CA -0.286 57.855 58.200 -0.099 0.000 0.990 251 S CB 1.352 64.520 63.200 -0.053 0.000 0.950 251 S HN 0.695 nan 8.310 nan 0.000 0.561 252 A N 0.596 123.397 122.820 -0.033 0.000 1.908 252 A HA -0.159 4.158 4.320 -0.005 0.000 0.218 252 A C 1.791 179.390 177.584 0.024 0.000 1.181 252 A CA 2.137 54.170 52.037 -0.006 0.000 0.627 252 A CB -1.426 17.569 19.000 -0.008 0.000 0.818 252 A HN 0.990 nan 8.150 nan 0.000 0.445 253 D N -0.199 120.218 120.400 0.028 0.000 2.104 253 D HA -0.180 4.458 4.640 -0.005 0.000 0.194 253 D C 1.389 177.746 176.300 0.096 0.000 0.994 253 D CA 1.662 55.696 54.000 0.057 0.000 0.830 253 D CB -0.159 40.677 40.800 0.060 0.000 0.959 253 D HN 0.409 nan 8.370 nan 0.000 0.452 254 D N -0.190 120.280 120.400 0.116 0.000 2.116 254 D HA -0.165 4.473 4.640 -0.005 0.000 0.193 254 D C 2.104 178.551 176.300 0.246 0.000 0.998 254 D CA 0.761 54.888 54.000 0.212 0.000 0.836 254 D CB -0.177 40.733 40.800 0.182 0.000 0.951 254 D HN 0.293 nan 8.370 nan 0.000 0.449 255 I N 0.867 121.525 120.570 0.146 0.000 2.202 255 I HA -0.165 4.003 4.170 -0.005 0.000 0.242 255 I C 2.511 178.708 176.117 0.134 0.000 1.091 255 I CA 0.790 62.173 61.300 0.139 0.000 1.368 255 I CB -0.943 37.093 38.000 0.060 0.000 1.058 255 I HN -0.027 nan 8.210 nan 0.000 0.410 256 R N 0.616 121.175 120.500 0.098 0.000 2.073 256 R HA -0.148 4.189 4.340 -0.005 0.000 0.234 256 R C 2.381 178.735 176.300 0.090 0.000 1.134 256 R CA 1.808 57.957 56.100 0.081 0.000 0.952 256 R CB -0.759 29.576 30.300 0.058 0.000 0.850 256 R HN 0.394 nan 8.270 nan 0.000 0.433 257 G N 1.140 110.001 108.800 0.102 0.000 2.459 257 G HA2 -0.302 3.655 3.960 -0.005 0.000 0.217 257 G HA3 -0.302 3.655 3.960 -0.005 0.000 0.217 257 G C 1.373 176.329 174.900 0.092 0.000 1.183 257 G CA 0.929 46.079 45.100 0.083 0.000 0.776 257 G HN 0.380 nan 8.290 nan 0.000 0.552 258 I N 0.438 121.102 120.570 0.156 0.000 2.226 258 I HA -0.149 4.018 4.170 -0.005 0.000 0.245 258 I C 2.812 179.056 176.117 0.212 0.000 1.100 258 I CA 1.525 62.936 61.300 0.186 0.000 1.374 258 I CB -0.113 38.050 38.000 0.272 0.000 1.057 258 I HN 0.234 nan 8.210 nan 0.000 0.413 259 Q N -0.512 119.392 119.800 0.174 0.000 2.369 259 Q HA -0.119 4.218 4.340 -0.005 0.000 0.206 259 Q C 2.220 178.270 176.000 0.083 0.000 0.963 259 Q CA 1.343 57.229 55.803 0.138 0.000 0.894 259 Q CB -0.140 28.666 28.738 0.114 0.000 0.965 259 Q HN 0.691 nan 8.270 nan 0.000 0.475 260 S N -0.119 115.615 115.700 0.057 0.000 2.461 260 S HA -0.015 4.452 4.470 -0.005 0.000 0.228 260 S C 1.825 176.401 174.600 -0.041 0.000 1.005 260 S CA 0.307 58.516 58.200 0.014 0.000 0.942 260 S CB -0.149 63.058 63.200 0.011 0.000 0.776 260 S HN 0.257 nan 8.310 nan 0.000 0.514 261 L N -1.036 120.142 121.223 -0.075 0.000 2.034 261 L HA 0.091 4.428 4.340 -0.005 0.000 0.203 261 L C 1.833 178.452 176.870 -0.418 0.000 1.074 261 L CA 1.389 56.044 54.840 -0.308 0.000 0.748 261 L CB -0.593 41.222 42.059 -0.406 0.000 0.905 261 L HN 0.330 nan 8.230 nan 0.000 0.439 262 Y N -0.344 119.978 120.300 0.038 0.000 2.481 262 Y HA 0.397 4.944 4.550 -0.005 0.000 0.247 262 Y C 1.418 177.325 175.900 0.011 0.000 1.151 262 Y CA 0.069 58.182 58.100 0.021 0.000 1.238 262 Y CB 0.045 38.479 38.460 -0.042 0.000 1.179 262 Y HN 0.270 nan 8.280 nan 0.000 0.524 263 G N 1.543 110.421 108.800 0.130 0.000 2.740 263 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.250 263 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.250 263 G C -0.698 174.264 174.900 0.103 0.000 1.358 263 G CA 0.031 45.193 45.100 0.103 0.000 0.897 263 G HN 0.390 nan 8.290 nan 0.000 0.567 264 D N -0.294 120.153 120.400 0.079 0.000 2.449 264 D HA 0.715 5.352 4.640 -0.005 0.000 0.250 264 D C -2.627 173.706 176.300 0.055 0.000 1.050 264 D CA -1.828 52.214 54.000 0.071 0.000 1.024 264 D CB 0.318 41.155 40.800 0.062 0.000 1.218 264 D HN 0.485 nan 8.370 nan 0.000 0.566 265 P HA 0.297 nan 4.420 nan 0.000 0.272 265 P C -1.035 176.290 177.300 0.041 0.000 1.230 265 P CA -0.234 62.891 63.100 0.041 0.000 0.788 265 P CB 0.216 31.939 31.700 0.039 0.000 0.949 266 K N -0.946 119.478 120.400 0.039 0.000 3.493 266 K HA -0.053 4.264 4.320 -0.005 0.000 0.735 266 K C -0.571 176.050 176.600 0.034 0.000 1.091 266 K CA 0.471 56.782 56.287 0.040 0.000 1.154 266 K CB -1.494 31.035 32.500 0.048 0.000 2.332 266 K HN 0.726 nan 8.250 nan 0.000 0.339 267 E N 0.722 120.940 120.200 0.030 0.000 2.392 267 E HA 0.806 5.153 4.350 -0.005 0.000 0.269 267 E C -0.452 176.163 176.600 0.025 0.000 0.924 267 E CA -1.160 55.255 56.400 0.026 0.000 0.784 267 E CB 2.313 32.027 29.700 0.022 0.000 1.292 267 E HN 0.155 nan 8.360 nan 0.000 0.447 268 N N 0.000 118.713 118.700 0.022 0.000 1.763 268 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 268 N CA 0.000 53.062 53.050 0.019 0.000 0.885 268 N CB 0.000 38.498 38.487 0.018 0.000 1.341 268 N HN 0.000 nan 8.380 nan 0.000 0.667