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_E 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 0.000 176.270 176.300 -0.050 0.000 1.140 104 M CA 0.000 55.275 55.300 -0.041 0.000 0.988 104 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 105 M N 3.472 123.037 119.600 -0.058 0.000 2.245 105 M HA 0.594 5.072 4.480 -0.003 0.000 0.344 105 M C 0.777 177.025 176.300 -0.086 0.000 1.170 105 M CA 0.839 56.096 55.300 -0.072 0.000 1.135 105 M CB 0.845 33.394 32.600 -0.086 0.000 1.574 105 M HN 0.819 nan 8.290 nan 0.000 0.452 106 G N 4.030 112.774 108.800 -0.093 0.000 2.553 106 G HA2 0.528 4.486 3.960 -0.003 0.000 0.278 106 G HA3 0.528 4.486 3.960 -0.003 0.000 0.278 106 G C -2.562 172.257 174.900 -0.136 0.000 1.349 106 G CA -0.951 44.086 45.100 -0.105 0.000 1.037 106 G HN 0.592 nan 8.290 nan 0.000 0.508 107 P HA 0.417 nan 4.420 nan 0.000 0.281 107 P C -0.441 176.715 177.300 -0.240 0.000 1.249 107 P CA -0.479 62.504 63.100 -0.195 0.000 0.810 107 P CB 1.498 33.069 31.700 -0.216 0.000 1.008 108 V N -2.104 117.657 119.914 -0.254 0.000 2.864 108 V HA 0.546 4.664 4.120 -0.003 0.000 0.314 108 V C -0.742 175.284 176.094 -0.113 0.000 1.073 108 V CA -1.354 60.804 62.300 -0.237 0.000 0.956 108 V CB 1.145 32.641 31.823 -0.545 0.000 1.023 108 V HN 0.428 nan 8.190 nan 0.000 0.435 109 W N 1.541 123.031 121.300 0.316 0.000 2.264 109 W HA 0.419 5.078 4.660 -0.003 0.000 0.331 109 W C 1.114 177.759 176.519 0.209 0.000 1.364 109 W CA -0.132 57.364 57.345 0.250 0.000 1.253 109 W CB 0.307 29.926 29.460 0.265 0.000 1.215 109 W HN 0.498 nan 8.180 nan 0.000 0.561 110 R N 3.706 124.401 120.500 0.324 0.000 3.863 110 R HA 0.139 4.477 4.340 -0.003 0.000 0.304 110 R C -0.345 176.030 176.300 0.125 0.000 1.485 110 R CA -0.190 56.012 56.100 0.170 0.000 1.355 110 R CB -0.292 30.056 30.300 0.081 0.000 1.457 110 R HN 0.424 nan 8.270 nan 0.000 0.669 111 K N -2.277 118.213 120.400 0.150 0.000 2.818 111 K HA 0.072 4.390 4.320 -0.003 0.000 0.287 111 K C -0.902 175.736 176.600 0.063 0.000 1.061 111 K CA -0.807 55.473 56.287 -0.011 0.000 0.858 111 K CB 0.496 33.032 32.500 0.060 0.000 1.456 111 K HN 0.108 nan 8.250 nan 0.000 0.364 112 H N -0.315 118.677 119.070 -0.130 0.000 2.639 112 H HA 0.146 4.700 4.556 -0.003 0.000 0.267 112 H C -0.393 174.724 175.328 -0.353 0.000 0.958 112 H CA -0.027 55.853 56.048 -0.279 0.000 1.221 112 H CB 0.320 29.826 29.762 -0.428 0.000 1.446 112 H HN 0.300 nan 8.280 nan 0.000 0.512 113 Y N 2.078 122.346 120.300 -0.053 0.000 2.477 113 Y HA 0.175 4.723 4.550 -0.003 0.000 0.349 113 Y C -0.110 175.665 175.900 -0.209 0.000 0.977 113 Y CA -0.765 57.246 58.100 -0.148 0.000 1.214 113 Y CB 0.209 38.616 38.460 -0.089 0.000 1.124 113 Y HN 0.057 nan 8.280 nan 0.000 0.521 114 I N 3.358 123.830 120.570 -0.163 0.000 2.474 114 I HA 0.350 4.518 4.170 -0.003 0.000 0.294 114 I C 0.303 176.358 176.117 -0.102 0.000 1.005 114 I CA -0.781 60.373 61.300 -0.243 0.000 1.113 114 I CB 1.833 39.613 38.000 -0.366 0.000 1.289 114 I HN 0.472 nan 8.210 nan 0.000 0.436 115 T N 3.147 117.632 114.554 -0.115 0.000 2.945 115 T HA 0.767 5.115 4.350 -0.003 0.000 0.286 115 T C -0.637 174.062 174.700 -0.002 0.000 1.025 115 T CA -0.539 61.507 62.100 -0.089 0.000 1.039 115 T CB 1.907 70.709 68.868 -0.111 0.000 1.068 115 T HN 0.535 nan 8.240 nan 0.000 0.497 116 Y N -0.924 119.274 120.300 -0.169 0.000 2.638 116 Y HA 0.843 5.390 4.550 -0.004 0.000 0.339 116 Y C -0.620 175.261 175.900 -0.033 0.000 1.084 116 Y CA -1.637 56.410 58.100 -0.090 0.000 1.068 116 Y CB 1.811 40.173 38.460 -0.163 0.000 1.294 116 Y HN 0.950 nan 8.280 nan 0.000 0.480 117 R N 2.179 122.801 120.500 0.203 0.000 2.515 117 R HA 0.537 4.876 4.340 -0.003 0.000 0.278 117 R C -2.229 174.174 176.300 0.172 0.000 1.107 117 R CA -0.629 55.521 56.100 0.083 0.000 0.945 117 R CB 1.562 31.889 30.300 0.045 0.000 1.219 117 R HN 0.952 nan 8.270 nan 0.000 0.434 118 I N 4.706 125.352 120.570 0.126 0.000 2.291 118 I HA 0.064 4.232 4.170 -0.003 0.000 0.292 118 I C 1.234 177.329 176.117 -0.037 0.000 1.064 118 I CA -0.184 61.140 61.300 0.040 0.000 1.269 118 I CB 1.254 39.221 38.000 -0.055 0.000 1.418 118 I HN 0.764 nan 8.210 nan 0.000 0.485 119 N N 5.779 124.485 118.700 0.010 0.000 2.396 119 N HA -0.096 4.642 4.740 -0.003 0.000 0.180 119 N C 0.195 175.717 175.510 0.020 0.000 1.028 119 N CA 0.533 53.604 53.050 0.035 0.000 0.893 119 N CB 0.326 38.853 38.487 0.066 0.000 0.967 119 N HN 0.792 nan 8.380 nan 0.000 0.440 120 N N -2.050 116.619 118.700 -0.052 0.000 3.348 120 N HA 0.030 4.768 4.740 -0.003 0.000 0.233 120 N C -2.017 173.400 175.510 -0.156 0.000 1.440 120 N CA -0.609 52.450 53.050 0.015 0.000 0.887 120 N CB 0.439 38.990 38.487 0.107 0.000 1.410 120 N HN -0.063 nan 8.380 nan 0.000 0.502 121 Y N -0.335 119.963 120.300 -0.003 0.000 2.485 121 Y HA 0.487 5.035 4.550 -0.003 0.000 0.345 121 Y C 0.921 176.552 175.900 -0.449 0.000 0.998 121 Y CA -0.569 57.385 58.100 -0.244 0.000 1.059 121 Y CB 2.064 40.423 38.460 -0.168 0.000 1.234 121 Y HN 0.645 nan 8.280 nan 0.000 0.461 122 T N 3.231 117.253 114.554 -0.887 0.000 2.910 122 T HA 0.222 4.570 4.350 -0.003 0.000 0.293 122 T C -1.762 172.802 174.700 -0.227 0.000 1.015 122 T CA -1.902 59.870 62.100 -0.546 0.000 1.094 122 T CB 0.967 69.378 68.868 -0.762 0.000 0.968 122 T HN 0.519 nan 8.240 nan 0.000 0.521 123 P HA 0.166 nan 4.420 nan 0.000 0.249 123 P C 0.279 177.589 177.300 0.017 0.000 1.229 123 P CA 0.150 63.242 63.100 -0.013 0.000 0.788 123 P CB 0.281 32.000 31.700 0.033 0.000 1.072 124 D N -0.238 120.171 120.400 0.014 0.000 2.264 124 D HA 0.014 4.652 4.640 -0.003 0.000 0.208 124 D C 1.119 177.355 176.300 -0.107 0.000 0.966 124 D CA 1.124 55.133 54.000 0.016 0.000 0.864 124 D CB 0.008 40.698 40.800 -0.183 0.000 0.933 124 D HN 0.312 nan 8.370 nan 0.000 0.499 125 M N -0.114 119.420 119.600 -0.110 0.000 2.727 125 M HA 0.239 4.717 4.480 -0.003 0.000 0.300 125 M C -0.227 176.030 176.300 -0.071 0.000 1.246 125 M CA -0.935 54.303 55.300 -0.104 0.000 0.835 125 M CB 1.924 34.451 32.600 -0.121 0.000 1.755 125 M HN -0.350 nan 8.290 nan 0.000 0.473 126 N N 1.492 120.159 118.700 -0.056 0.000 2.395 126 N HA 0.007 4.746 4.740 -0.003 0.000 0.246 126 N C 0.594 176.054 175.510 -0.083 0.000 1.246 126 N CA 0.202 53.214 53.050 -0.064 0.000 0.879 126 N CB 0.808 39.265 38.487 -0.050 0.000 1.098 126 N HN 0.595 nan 8.380 nan 0.000 0.444 127 R N 2.279 122.681 120.500 -0.163 0.000 2.105 127 R HA -0.146 4.193 4.340 -0.003 0.000 0.239 127 R C 0.950 177.159 176.300 -0.152 0.000 1.135 127 R CA 1.564 57.466 56.100 -0.330 0.000 0.967 127 R CB 0.104 30.026 30.300 -0.630 0.000 0.861 127 R HN 0.622 nan 8.270 nan 0.000 0.442 128 E N -0.086 120.061 120.200 -0.088 0.000 2.107 128 E HA -0.137 4.212 4.350 -0.003 0.000 0.191 128 E C 1.518 178.169 176.600 0.084 0.000 0.982 128 E CA 1.121 57.523 56.400 0.003 0.000 0.809 128 E CB 0.052 29.742 29.700 -0.016 0.000 0.756 128 E HN 0.337 nan 8.360 nan 0.000 0.459 129 D N 0.076 120.502 120.400 0.044 0.000 2.144 129 D HA -0.118 4.520 4.640 -0.003 0.000 0.200 129 D C 2.015 178.399 176.300 0.140 0.000 0.978 129 D CA 0.628 54.672 54.000 0.073 0.000 0.833 129 D CB -0.095 40.707 40.800 0.003 0.000 0.961 129 D HN 0.024 nan 8.370 nan 0.000 0.470 130 V N 1.716 121.704 119.914 0.124 0.000 2.233 130 V HA -0.252 3.866 4.120 -0.003 0.000 0.247 130 V C 2.013 178.243 176.094 0.225 0.000 1.050 130 V CA 1.884 64.283 62.300 0.164 0.000 1.010 130 V CB -0.496 31.477 31.823 0.250 0.000 0.637 130 V HN 0.069 nan 8.190 nan 0.000 0.444 131 D N -1.192 119.395 120.400 0.312 0.000 2.116 131 D HA -0.239 4.399 4.640 -0.003 0.000 0.193 131 D C 1.924 178.364 176.300 0.234 0.000 0.998 131 D CA 1.969 56.143 54.000 0.291 0.000 0.836 131 D CB -0.345 40.611 40.800 0.261 0.000 0.951 131 D HN 0.613 nan 8.370 nan 0.000 0.449 132 Y N 1.238 121.602 120.300 0.106 0.000 2.133 132 Y HA -0.139 4.409 4.550 -0.003 0.000 0.287 132 Y C 2.322 178.263 175.900 0.067 0.000 1.134 132 Y CA 1.905 60.047 58.100 0.070 0.000 1.133 132 Y CB -0.386 38.087 38.460 0.021 0.000 0.987 132 Y HN -0.046 nan 8.280 nan 0.000 0.502 133 A N 0.402 123.385 122.820 0.271 0.000 1.940 133 A HA -0.172 4.146 4.320 -0.003 0.000 0.219 133 A C 2.134 179.800 177.584 0.136 0.000 1.176 133 A CA 1.906 54.076 52.037 0.222 0.000 0.631 133 A CB -0.898 18.228 19.000 0.210 0.000 0.814 133 A HN 0.526 nan 8.150 nan 0.000 0.446 134 I N -0.731 119.876 120.570 0.061 0.000 2.286 134 I HA -0.139 4.030 4.170 -0.003 0.000 0.245 134 I C 2.539 178.686 176.117 0.051 0.000 1.104 134 I CA 1.372 62.662 61.300 -0.016 0.000 1.397 134 I CB -1.138 36.876 38.000 0.023 0.000 1.072 134 I HN 0.433 nan 8.210 nan 0.000 0.417 135 R N 1.354 121.920 120.500 0.111 0.000 2.073 135 R HA -0.205 4.133 4.340 -0.003 0.000 0.234 135 R C 2.323 178.653 176.300 0.050 0.000 1.134 135 R CA 1.588 57.776 56.100 0.146 0.000 0.952 135 R CB -0.141 30.207 30.300 0.080 0.000 0.850 135 R HN 0.221 nan 8.270 nan 0.000 0.433 136 K N -0.182 120.150 120.400 -0.112 0.000 2.097 136 K HA -0.114 4.204 4.320 -0.003 0.000 0.206 136 K C 1.883 178.591 176.600 0.179 0.000 1.049 136 K CA 1.340 57.578 56.287 -0.083 0.000 0.933 136 K CB -0.089 32.194 32.500 -0.363 0.000 0.717 136 K HN 0.249 nan 8.250 nan 0.000 0.442 137 A N 0.399 123.327 122.820 0.181 0.000 1.930 137 A HA -0.110 4.208 4.320 -0.003 0.000 0.217 137 A C 1.897 179.384 177.584 -0.162 0.000 1.175 137 A CA 1.093 53.087 52.037 -0.073 0.000 0.627 137 A CB -0.682 18.137 19.000 -0.303 0.000 0.815 137 A HN 0.314 nan 8.150 nan 0.000 0.443 138 F N -0.220 119.628 119.950 -0.171 0.000 2.134 138 F HA -0.203 4.322 4.527 -0.004 0.000 0.299 138 F C 2.681 178.458 175.800 -0.038 0.000 1.097 138 F CA 1.816 59.625 58.000 -0.317 0.000 1.264 138 F CB -0.278 38.373 39.000 -0.582 0.000 1.001 138 F HN 0.318 nan 8.300 nan 0.000 0.479 139 Q N 0.424 120.360 119.800 0.226 0.000 2.096 139 Q HA -0.188 4.151 4.340 -0.003 0.000 0.204 139 Q C 2.261 178.342 176.000 0.136 0.000 0.982 139 Q CA 1.797 57.717 55.803 0.195 0.000 0.850 139 Q CB -0.246 28.557 28.738 0.109 0.000 0.901 139 Q HN 0.271 nan 8.270 nan 0.000 0.422 140 V N -0.118 119.829 119.914 0.056 0.000 2.282 140 V HA -0.303 3.815 4.120 -0.003 0.000 0.249 140 V C 1.672 177.687 176.094 -0.131 0.000 1.057 140 V CA 2.334 64.586 62.300 -0.079 0.000 1.032 140 V CB -0.634 31.066 31.823 -0.205 0.000 0.645 140 V HN 0.542 nan 8.190 nan 0.000 0.447 141 W N -0.970 120.387 121.300 0.095 0.000 2.453 141 W HA -0.042 4.616 4.660 -0.003 0.000 0.289 141 W C 2.931 179.563 176.519 0.190 0.000 1.215 141 W CA 0.879 58.291 57.345 0.113 0.000 1.297 141 W CB -0.642 28.858 29.460 0.067 0.000 1.113 141 W HN 0.041 nan 8.180 nan 0.000 0.551 142 S N 0.995 117.022 115.700 0.544 0.000 2.372 142 S HA -0.266 4.202 4.470 -0.003 0.000 0.227 142 S C 1.645 176.356 174.600 0.186 0.000 1.044 142 S CA 1.973 60.406 58.200 0.388 0.000 1.050 142 S CB -0.588 62.862 63.200 0.416 0.000 0.901 142 S HN 0.237 nan 8.310 nan 0.000 0.447 143 N N 0.690 119.480 118.700 0.149 0.000 2.430 143 N HA -0.086 4.652 4.740 -0.003 0.000 0.186 143 N C 1.133 176.686 175.510 0.072 0.000 1.032 143 N CA 1.398 54.498 53.050 0.083 0.000 0.893 143 N CB -0.137 38.381 38.487 0.052 0.000 0.957 143 N HN 0.570 nan 8.380 nan 0.000 0.442 144 V N -4.404 115.575 119.914 0.108 0.000 3.330 144 V HA 0.359 4.477 4.120 -0.003 0.000 0.309 144 V C 0.389 176.555 176.094 0.120 0.000 1.481 144 V CA -0.017 62.344 62.300 0.102 0.000 1.068 144 V CB 0.011 31.902 31.823 0.114 0.000 0.935 144 V HN 0.160 nan 8.190 nan 0.000 0.453 145 T N -3.263 111.350 114.554 0.098 0.000 2.812 145 T HA 0.588 4.936 4.350 -0.003 0.000 0.294 145 T C -2.633 172.032 174.700 -0.058 0.000 1.159 145 T CA -0.966 61.166 62.100 0.053 0.000 1.008 145 T CB 1.877 70.770 68.868 0.042 0.000 1.289 145 T HN -0.030 nan 8.240 nan 0.000 0.514 146 P HA 0.229 nan 4.420 nan 0.000 0.245 146 P C 0.251 177.243 177.300 -0.513 0.000 1.212 146 P CA -0.084 62.766 63.100 -0.417 0.000 0.774 146 P CB 0.037 31.306 31.700 -0.719 0.000 0.999 147 L N 0.455 121.448 121.223 -0.384 0.000 2.416 147 L HA 0.175 4.513 4.340 -0.003 0.000 0.272 147 L C 0.688 177.207 176.870 -0.585 0.000 1.161 147 L CA 0.305 54.833 54.840 -0.521 0.000 0.845 147 L CB 0.137 41.843 42.059 -0.589 0.000 1.119 147 L HN -0.136 nan 8.230 nan 0.000 0.464 148 K N 3.209 123.228 120.400 -0.635 0.000 2.427 148 K HA 0.611 4.929 4.320 -0.003 0.000 0.252 148 K C -1.407 174.915 176.600 -0.463 0.000 0.931 148 K CA -0.469 55.570 56.287 -0.414 0.000 0.793 148 K CB 2.223 34.703 32.500 -0.033 0.000 1.211 148 K HN 0.146 nan 8.250 nan 0.000 0.426 149 F N 0.664 120.632 119.950 0.030 0.000 2.522 149 F HA 0.568 5.093 4.527 -0.003 0.000 0.324 149 F C 0.337 176.101 175.800 -0.060 0.000 1.077 149 F CA -0.616 57.342 58.000 -0.069 0.000 0.944 149 F CB 2.248 41.112 39.000 -0.227 0.000 1.175 149 F HN 0.518 nan 8.300 nan 0.000 0.468 150 S N 0.825 116.551 115.700 0.044 0.000 2.550 150 S HA 0.468 4.936 4.470 -0.003 0.000 0.270 150 S C -1.386 172.862 174.600 -0.587 0.000 1.145 150 S CA -1.242 56.870 58.200 -0.147 0.000 0.852 150 S CB 1.820 64.945 63.200 -0.125 0.000 1.119 150 S HN 0.677 nan 8.310 nan 0.000 0.465 151 K N 2.027 121.962 120.400 -0.776 0.000 2.297 151 K HA 0.523 4.841 4.320 -0.003 0.000 0.286 151 K C -0.126 176.196 176.600 -0.463 0.000 1.053 151 K CA -0.647 55.039 56.287 -1.001 0.000 0.940 151 K CB 0.087 32.182 32.500 -0.674 0.000 1.019 151 K HN 0.712 nan 8.250 nan 0.000 0.475 152 I N 1.003 121.351 120.570 -0.370 0.000 2.797 152 I HA 0.427 4.595 4.170 -0.003 0.000 0.307 152 I C -0.357 175.692 176.117 -0.113 0.000 1.033 152 I CA -0.951 60.237 61.300 -0.186 0.000 1.071 152 I CB 2.040 39.956 38.000 -0.140 0.000 1.255 152 I HN 0.496 nan 8.210 nan 0.000 0.445 153 N N 1.949 120.610 118.700 -0.064 0.000 2.200 153 N HA 0.219 4.957 4.740 -0.003 0.000 0.224 153 N C -0.806 174.697 175.510 -0.011 0.000 1.179 153 N CA -0.044 52.992 53.050 -0.023 0.000 0.877 153 N CB 1.025 39.508 38.487 -0.006 0.000 1.072 153 N HN 0.820 nan 8.380 nan 0.000 0.519 154 T N -1.907 112.634 114.554 -0.021 0.000 2.821 154 T HA 0.719 5.067 4.350 -0.003 0.000 0.306 154 T C 0.153 174.846 174.700 -0.011 0.000 1.313 154 T CA -0.423 61.672 62.100 -0.008 0.000 1.012 154 T CB 2.250 71.114 68.868 -0.007 0.000 1.298 154 T HN 0.242 nan 8.240 nan 0.000 0.502 155 G N 0.667 109.466 108.800 -0.001 0.000 2.795 155 G HA2 0.008 3.966 3.960 -0.003 0.000 0.664 155 G HA3 0.008 3.966 3.960 -0.003 0.000 0.664 155 G C -0.652 174.252 174.900 0.006 0.000 1.381 155 G CA -0.392 44.708 45.100 -0.000 0.000 0.853 155 G HN 0.923 nan 8.290 nan 0.000 0.545 156 M N 1.018 120.626 119.600 0.013 0.000 2.264 156 M HA 0.615 5.093 4.480 -0.003 0.000 0.352 156 M C 0.744 177.055 176.300 0.018 0.000 1.173 156 M CA -0.247 55.068 55.300 0.025 0.000 1.075 156 M CB 1.120 33.743 32.600 0.037 0.000 1.621 156 M HN 1.450 nan 8.290 nan 0.000 0.457 157 A N 3.480 126.315 122.820 0.026 0.000 2.286 157 A HA 0.293 4.611 4.320 -0.003 0.000 0.286 157 A C 0.506 178.110 177.584 0.034 0.000 1.097 157 A CA -0.590 51.454 52.037 0.012 0.000 0.821 157 A CB 0.410 19.427 19.000 0.027 0.000 1.076 157 A HN 0.928 nan 8.150 nan 0.000 0.490 158 D N 0.155 120.542 120.400 -0.020 0.000 2.117 158 D HA -0.050 4.588 4.640 -0.003 0.000 0.198 158 D C 0.200 176.557 176.300 0.096 0.000 0.982 158 D CA 1.637 55.613 54.000 -0.039 0.000 0.828 158 D CB 0.020 40.540 40.800 -0.466 0.000 0.967 158 D HN 0.496 nan 8.370 nan 0.000 0.464 159 I N 1.422 122.067 120.570 0.125 0.000 2.382 159 I HA 0.156 4.324 4.170 -0.003 0.000 0.286 159 I C -0.784 175.497 176.117 0.272 0.000 1.002 159 I CA -0.797 60.656 61.300 0.254 0.000 1.135 159 I CB 2.172 40.376 38.000 0.340 0.000 1.288 159 I HN -0.186 nan 8.210 nan 0.000 0.448 160 L N 7.895 129.272 121.223 0.257 0.000 2.295 160 L HA 0.513 4.851 4.340 -0.003 0.000 0.285 160 L C -0.431 176.606 176.870 0.278 0.000 1.035 160 L CA -0.366 54.618 54.840 0.241 0.000 0.806 160 L CB 1.729 43.920 42.059 0.221 0.000 1.214 160 L HN 0.253 nan 8.230 nan 0.000 0.426 161 V N 5.609 125.667 119.914 0.239 0.000 2.384 161 V HA 0.572 4.690 4.120 -0.003 0.000 0.287 161 V C -0.504 175.662 176.094 0.120 0.000 1.020 161 V CA -0.597 61.825 62.300 0.204 0.000 0.850 161 V CB 1.765 33.687 31.823 0.164 0.000 0.987 161 V HN 0.480 nan 8.190 nan 0.000 0.436 162 V N 5.531 125.510 119.914 0.108 0.000 2.588 162 V HA 0.550 4.668 4.120 -0.003 0.000 0.304 162 V C -0.860 175.159 176.094 -0.125 0.000 1.042 162 V CA -0.641 61.658 62.300 -0.000 0.000 0.877 162 V CB 1.972 33.701 31.823 -0.156 0.000 0.996 162 V HN 0.645 nan 8.190 nan 0.000 0.425 163 F N 2.773 122.725 119.950 0.002 0.000 2.443 163 F HA 0.868 5.393 4.527 -0.003 0.000 0.335 163 F C 0.468 176.279 175.800 0.018 0.000 1.104 163 F CA -0.206 57.801 58.000 0.012 0.000 1.013 163 F CB 1.999 40.972 39.000 -0.044 0.000 1.136 163 F HN 0.663 nan 8.300 nan 0.000 0.470 164 A N 3.385 126.314 122.820 0.181 0.000 2.605 164 A HA 0.766 5.084 4.320 -0.003 0.000 0.294 164 A C -1.295 176.428 177.584 0.233 0.000 1.062 164 A CA -1.146 50.981 52.037 0.150 0.000 0.682 164 A CB 1.625 20.631 19.000 0.010 0.000 1.278 164 A HN 0.828 nan 8.150 nan 0.000 0.410 165 R N 1.074 121.726 120.500 0.253 0.000 2.732 165 R HA 0.830 5.168 4.340 -0.003 0.000 0.278 165 R C 0.645 177.161 176.300 0.359 0.000 0.976 165 R CA -0.006 56.264 56.100 0.283 0.000 0.963 165 R CB 1.245 31.658 30.300 0.189 0.000 1.150 165 R HN 2.531 nan 8.270 nan 0.000 0.478 166 G N 0.791 109.827 108.800 0.394 0.000 2.547 166 G HA2 -0.027 3.931 3.960 -0.003 0.000 0.271 166 G HA3 -0.027 3.931 3.960 -0.003 0.000 0.271 166 G C -0.436 174.674 174.900 0.349 0.000 1.209 166 G CA -0.004 45.277 45.100 0.301 0.000 0.959 166 G HN 1.087 nan 8.290 nan 0.000 0.563 167 A N -0.867 122.056 122.820 0.172 0.000 2.437 167 A HA 0.877 5.195 4.320 -0.003 0.000 0.292 167 A C 0.175 177.812 177.584 0.087 0.000 1.173 167 A CA 0.561 52.648 52.037 0.084 0.000 0.785 167 A CB 1.215 20.139 19.000 -0.127 0.000 1.351 167 A HN 1.962 nan 8.150 nan 0.000 0.431 168 H N -0.902 118.198 119.070 0.049 0.000 2.750 168 H HA 0.417 4.972 4.556 -0.002 0.000 0.239 168 H C 0.742 176.085 175.328 0.026 0.000 1.210 168 H CA 0.248 56.320 56.048 0.040 0.000 0.936 168 H CB -0.076 29.712 29.762 0.044 0.000 2.074 168 H HN 1.842 nan 8.280 nan 0.000 0.622 169 G N 1.689 110.438 108.800 -0.085 0.000 2.175 169 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.244 169 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.244 169 G C -0.135 174.737 174.900 -0.048 0.000 0.982 169 G CA 0.430 45.508 45.100 -0.037 0.000 0.641 169 G HN 0.714 nan 8.290 nan 0.000 0.527 170 D N -0.714 119.621 120.400 -0.107 0.000 2.627 170 D HA 0.557 5.195 4.640 -0.003 0.000 0.259 170 D C 0.088 176.343 176.300 -0.075 0.000 1.164 170 D CA -0.650 53.339 54.000 -0.019 0.000 1.087 170 D CB 0.307 41.216 40.800 0.181 0.000 1.217 170 D HN -0.131 nan 8.370 nan 0.000 0.630 171 D N -1.178 119.209 120.400 -0.021 0.000 2.561 171 D HA 0.091 4.729 4.640 -0.003 0.000 0.232 171 D C -0.404 175.551 176.300 -0.574 0.000 1.198 171 D CA 0.039 53.873 54.000 -0.277 0.000 0.826 171 D CB -0.128 40.463 40.800 -0.349 0.000 0.992 171 D HN 0.342 nan 8.370 nan 0.000 0.490 172 H N 0.238 119.207 119.070 -0.169 0.000 2.607 172 H HA 0.395 4.951 4.556 -0.001 0.000 0.248 172 H C -0.052 175.178 175.328 -0.162 0.000 1.355 172 H CA -0.621 55.332 56.048 -0.159 0.000 1.524 172 H CB 0.805 30.407 29.762 -0.267 0.000 1.563 172 H HN -0.007 nan 8.280 nan 0.000 0.509 173 A N 2.551 125.341 122.820 -0.051 0.000 2.531 173 A HA 0.192 4.510 4.320 -0.003 0.000 0.236 173 A C -0.084 177.622 177.584 0.202 0.000 1.062 173 A CA 0.152 52.196 52.037 0.012 0.000 0.760 173 A CB -0.000 19.025 19.000 0.042 0.000 0.995 173 A HN 0.370 nan 8.150 nan 0.000 0.501 174 F N 0.504 120.694 119.950 0.401 0.000 2.373 174 F HA 0.291 4.817 4.527 -0.002 0.000 0.302 174 F C 1.355 177.257 175.800 0.169 0.000 1.247 174 F CA 0.355 58.517 58.000 0.271 0.000 1.169 174 F CB 0.612 39.730 39.000 0.197 0.000 1.309 174 F HN 0.673 nan 8.300 nan 0.000 0.537 175 D N -1.168 119.449 120.400 0.361 0.000 2.673 175 D HA 0.363 5.001 4.640 -0.003 0.000 0.278 175 D C 0.416 176.798 176.300 0.136 0.000 1.393 175 D CA 0.264 54.389 54.000 0.208 0.000 0.805 175 D CB 0.018 40.927 40.800 0.182 0.000 1.110 175 D HN 0.780 nan 8.370 nan 0.000 0.476 176 G N 0.910 109.788 108.800 0.130 0.000 2.795 176 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.664 176 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.664 176 G C -0.462 174.450 174.900 0.019 0.000 1.381 176 G CA -0.617 44.523 45.100 0.068 0.000 0.853 176 G HN 0.409 nan 8.290 nan 0.000 0.545 177 K N 0.852 121.249 120.400 -0.006 0.000 2.524 177 K HA 0.408 4.726 4.320 -0.003 0.000 0.279 177 K C 1.393 177.966 176.600 -0.044 0.000 0.993 177 K CA 1.743 58.003 56.287 -0.045 0.000 1.030 177 K CB -0.216 32.258 32.500 -0.043 0.000 0.891 177 K HN 2.522 nan 8.250 nan 0.000 0.488 178 G N 2.543 111.294 108.800 -0.082 0.000 2.593 178 G HA2 -0.084 3.874 3.960 -0.003 0.000 0.237 178 G HA3 -0.084 3.874 3.960 -0.003 0.000 0.237 178 G C 0.519 175.400 174.900 -0.032 0.000 1.312 178 G CA -0.226 44.836 45.100 -0.064 0.000 0.896 178 G HN 1.363 nan 8.290 nan 0.000 0.574 179 G N -0.822 107.974 108.800 -0.007 0.000 2.583 179 G HA2 -0.098 3.860 3.960 -0.003 0.000 0.292 179 G HA3 -0.098 3.860 3.960 -0.003 0.000 0.292 179 G C 0.609 175.523 174.900 0.024 0.000 1.203 179 G CA 0.816 45.930 45.100 0.022 0.000 0.987 179 G HN 1.764 nan 8.290 nan 0.000 0.554 180 I N 1.986 122.597 120.570 0.068 0.000 2.556 180 I HA 0.219 4.387 4.170 -0.003 0.000 0.284 180 I C 1.613 177.733 176.117 0.005 0.000 1.114 180 I CA -0.104 61.250 61.300 0.090 0.000 1.418 180 I CB 0.940 39.073 38.000 0.222 0.000 1.394 180 I HN 0.424 nan 8.210 nan 0.000 0.552 181 L N 6.077 127.286 121.223 -0.024 0.000 2.357 181 L HA 0.449 4.787 4.340 -0.003 0.000 0.211 181 L C 0.734 177.567 176.870 -0.062 0.000 1.075 181 L CA 0.154 54.954 54.840 -0.067 0.000 0.830 181 L CB -0.079 41.947 42.059 -0.055 0.000 0.996 181 L HN 0.752 nan 8.230 nan 0.000 0.467 182 A N -0.729 122.042 122.820 -0.081 0.000 2.597 182 A HA 0.611 4.929 4.320 -0.003 0.000 0.292 182 A C -1.443 176.108 177.584 -0.054 0.000 1.057 182 A CA -0.571 51.317 52.037 -0.248 0.000 0.674 182 A CB 0.984 19.775 19.000 -0.349 0.000 1.278 182 A HN 0.324 nan 8.150 nan 0.000 0.416 183 H N -0.842 118.220 119.070 -0.014 0.000 3.008 183 H HA 0.896 5.450 4.556 -0.003 0.000 0.354 183 H C -0.712 174.374 175.328 -0.404 0.000 1.252 183 H CA -0.703 55.226 56.048 -0.198 0.000 1.117 183 H CB 1.768 31.377 29.762 -0.254 0.000 1.857 183 H HN 1.622 nan 8.280 nan 0.000 0.547 184 A N 1.296 123.912 122.820 -0.340 0.000 2.587 184 A HA 0.619 4.937 4.320 -0.003 0.000 0.293 184 A C -2.014 175.212 177.584 -0.597 0.000 1.087 184 A CA -0.759 51.080 52.037 -0.331 0.000 0.692 184 A CB 1.625 20.557 19.000 -0.112 0.000 1.291 184 A HN 0.428 nan 8.150 nan 0.000 0.407 185 F N 0.431 120.258 119.950 -0.205 0.000 2.507 185 F HA 0.636 5.160 4.527 -0.004 0.000 0.327 185 F C 1.186 176.915 175.800 -0.118 0.000 1.068 185 F CA -0.055 57.828 58.000 -0.196 0.000 0.965 185 F CB 1.948 40.844 39.000 -0.173 0.000 1.192 185 F HN 0.775 nan 8.300 nan 0.000 0.476 186 G N 0.916 109.734 108.800 0.030 0.000 2.562 186 G HA2 0.457 4.415 3.960 -0.003 0.000 0.275 186 G HA3 0.457 4.415 3.960 -0.003 0.000 0.275 186 G C -2.830 171.979 174.900 -0.151 0.000 1.196 186 G CA -1.663 43.404 45.100 -0.055 0.000 0.908 186 G HN 0.305 nan 8.290 nan 0.000 0.524 187 P HA 0.275 nan 4.420 nan 0.000 0.263 187 P C 0.545 177.413 177.300 -0.720 0.000 1.168 187 P CA 1.356 63.833 63.100 -1.038 0.000 0.759 187 P CB 0.776 31.801 31.700 -1.126 0.000 0.782 188 G N 1.088 109.467 108.800 -0.703 0.000 2.337 188 G HA2 0.248 4.207 3.960 -0.003 0.000 0.298 188 G HA3 0.248 4.207 3.960 -0.003 0.000 0.298 188 G C -1.005 173.865 174.900 -0.050 0.000 1.335 188 G CA -0.690 44.241 45.100 -0.281 0.000 0.875 188 G HN 0.343 nan 8.290 nan 0.000 0.579 189 S N -0.149 115.552 115.700 0.002 0.000 2.576 189 S HA 0.504 4.972 4.470 -0.003 0.000 0.272 189 S C 1.543 176.171 174.600 0.046 0.000 1.352 189 S CA 1.391 59.627 58.200 0.060 0.000 1.021 189 S CB 0.675 63.889 63.200 0.025 0.000 0.887 189 S HN 2.572 nan 8.310 nan 0.000 0.542 190 G N 1.479 110.319 108.800 0.065 0.000 2.591 190 G HA2 -0.339 3.619 3.960 -0.003 0.000 0.298 190 G HA3 -0.339 3.619 3.960 -0.003 0.000 0.298 190 G C 0.709 175.612 174.900 0.004 0.000 1.195 190 G CA 0.442 45.557 45.100 0.025 0.000 0.989 190 G HN 0.854 nan 8.290 nan 0.000 0.551 191 I N 3.616 124.125 120.570 -0.102 0.000 2.623 191 I HA 0.167 4.335 4.170 -0.003 0.000 0.261 191 I C 2.106 178.099 176.117 -0.207 0.000 1.204 191 I CA 1.719 62.863 61.300 -0.261 0.000 1.444 191 I CB -0.821 36.856 38.000 -0.538 0.000 1.094 191 I HN 1.007 nan 8.210 nan 0.000 0.451 192 G N -0.104 108.654 108.800 -0.071 0.000 2.265 192 G HA2 0.328 4.286 3.960 -0.003 0.000 0.240 192 G HA3 0.328 4.286 3.960 -0.003 0.000 0.240 192 G C 1.124 176.153 174.900 0.215 0.000 1.270 192 G CA 0.084 45.190 45.100 0.010 0.000 0.901 192 G HN 0.904 nan 8.290 nan 0.000 0.507 193 G N 2.275 111.234 108.800 0.264 0.000 2.284 193 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.261 193 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.261 193 G C 0.307 175.417 174.900 0.350 0.000 0.997 193 G CA 0.562 45.950 45.100 0.480 0.000 0.621 193 G HN 0.813 nan 8.290 nan 0.000 0.534 194 D N 0.943 121.511 120.400 0.280 0.000 2.357 194 D HA 0.628 5.267 4.640 -0.003 0.000 0.242 194 D C 0.503 176.885 176.300 0.137 0.000 1.153 194 D CA 0.986 55.127 54.000 0.235 0.000 0.918 194 D CB 1.341 42.287 40.800 0.243 0.000 1.181 194 D HN 0.926 nan 8.370 nan 0.000 0.435 195 A N 1.537 124.432 122.820 0.126 0.000 2.374 195 A HA 0.553 4.871 4.320 -0.003 0.000 0.305 195 A C -1.135 176.507 177.584 0.096 0.000 1.053 195 A CA -0.662 51.355 52.037 -0.033 0.000 0.726 195 A CB 0.819 19.794 19.000 -0.042 0.000 1.229 195 A HN 0.679 nan 8.150 nan 0.000 0.431 196 H N 0.427 119.361 119.070 -0.227 0.000 2.572 196 H HA 0.637 5.191 4.556 -0.004 0.000 0.359 196 H C -1.607 173.378 175.328 -0.572 0.000 1.134 196 H CA -0.561 55.375 56.048 -0.187 0.000 1.187 196 H CB 2.064 31.851 29.762 0.041 0.000 1.597 196 H HN 0.574 nan 8.280 nan 0.000 0.524 197 F N 0.712 120.479 119.950 -0.305 0.000 2.540 197 F HA 0.119 4.645 4.527 -0.003 0.000 0.317 197 F C 0.080 175.582 175.800 -0.496 0.000 1.104 197 F CA -0.934 56.731 58.000 -0.558 0.000 0.913 197 F CB 1.678 39.909 39.000 -1.280 0.000 1.170 197 F HN 0.501 nan 8.300 nan 0.000 0.450 198 D N 2.200 122.307 120.400 -0.487 0.000 2.317 198 D HA 0.035 4.673 4.640 -0.003 0.000 0.252 198 D C 0.843 177.240 176.300 0.162 0.000 1.174 198 D CA 0.172 53.762 54.000 -0.683 0.000 0.866 198 D CB 1.387 41.646 40.800 -0.902 0.000 1.127 198 D HN 0.614 nan 8.370 nan 0.000 0.467 199 E N 2.497 122.818 120.200 0.202 0.000 2.347 199 E HA -0.112 4.236 4.350 -0.003 0.000 0.196 199 E C 0.684 177.402 176.600 0.196 0.000 1.008 199 E CA 0.809 57.419 56.400 0.351 0.000 0.852 199 E CB 0.118 29.989 29.700 0.285 0.000 0.783 199 E HN 0.428 nan 8.360 nan 0.000 0.505 200 D N 0.752 121.200 120.400 0.080 0.000 2.378 200 D HA -0.080 4.558 4.640 -0.003 0.000 0.222 200 D C 0.104 176.363 176.300 -0.069 0.000 0.980 200 D CA 0.589 54.602 54.000 0.022 0.000 0.907 200 D CB 0.157 40.969 40.800 0.019 0.000 0.899 200 D HN 0.288 nan 8.370 nan 0.000 0.527 201 E N -0.127 119.961 120.200 -0.188 0.000 2.330 201 E HA 0.189 4.537 4.350 -0.003 0.000 0.256 201 E C -0.370 175.994 176.600 -0.392 0.000 1.146 201 E CA -0.745 55.392 56.400 -0.438 0.000 0.945 201 E CB 0.662 29.781 29.700 -0.968 0.000 1.182 201 E HN -0.096 nan 8.360 nan 0.000 0.480 202 F N 1.238 120.838 119.950 -0.582 0.000 2.293 202 F HA 0.277 4.802 4.527 -0.004 0.000 0.370 202 F C -1.030 174.522 175.800 -0.415 0.000 1.090 202 F CA -1.338 56.440 58.000 -0.369 0.000 1.133 202 F CB 0.200 39.078 39.000 -0.202 0.000 1.360 202 F HN 0.290 nan 8.300 nan 0.000 0.489 203 W N 4.999 126.047 121.300 -0.421 0.000 2.238 203 W HA 0.476 5.133 4.660 -0.004 0.000 0.321 203 W C 0.336 176.493 176.519 -0.603 0.000 1.293 203 W CA -0.156 56.963 57.345 -0.377 0.000 1.204 203 W CB 1.270 30.609 29.460 -0.202 0.000 1.167 203 W HN 0.588 nan 8.180 nan 0.000 0.553 204 T N -2.149 112.277 114.554 -0.213 0.000 2.787 204 T HA 0.423 4.771 4.350 -0.003 0.000 0.297 204 T C 0.274 174.843 174.700 -0.218 0.000 1.221 204 T CA -0.560 61.287 62.100 -0.422 0.000 1.006 204 T CB 1.535 69.879 68.868 -0.874 0.000 1.328 204 T HN 0.357 nan 8.240 nan 0.000 0.509 205 T N -1.398 113.025 114.554 -0.219 0.000 3.176 205 T HA 0.324 4.672 4.350 -0.003 0.000 0.263 205 T C 0.571 175.301 174.700 0.050 0.000 1.021 205 T CA -0.205 61.887 62.100 -0.012 0.000 0.905 205 T CB -0.829 68.055 68.868 0.027 0.000 1.057 205 T HN 0.979 nan 8.240 nan 0.000 0.558 206 H N -1.065 118.063 119.070 0.097 0.000 3.448 206 H HA 0.519 5.073 4.556 -0.003 0.000 0.311 206 H C 0.817 176.048 175.328 -0.162 0.000 1.666 206 H CA -0.129 55.944 56.048 0.041 0.000 1.221 206 H CB 0.788 30.541 29.762 -0.015 0.000 1.749 206 H HN 0.085 nan 8.280 nan 0.000 0.659 207 S N -0.515 115.050 115.700 -0.224 0.000 2.562 207 S HA 0.180 4.648 4.470 -0.003 0.000 0.221 207 S C 1.010 175.515 174.600 -0.159 0.000 0.975 207 S CA 0.157 57.863 58.200 -0.824 0.000 0.918 207 S CB -0.581 62.079 63.200 -0.900 0.000 0.772 207 S HN 0.790 nan 8.310 nan 0.000 0.531 208 G N -0.039 108.952 108.800 0.317 0.000 2.547 208 G HA2 0.534 4.492 3.960 -0.003 0.000 0.291 208 G HA3 0.534 4.492 3.960 -0.003 0.000 0.291 208 G C 0.769 175.728 174.900 0.098 0.000 1.211 208 G CA -0.195 45.044 45.100 0.233 0.000 0.950 208 G HN 1.046 nan 8.290 nan 0.000 0.504 209 G N -0.799 108.071 108.800 0.116 0.000 2.594 209 G HA2 -0.135 3.823 3.960 -0.003 0.000 0.297 209 G HA3 -0.135 3.823 3.960 -0.003 0.000 0.297 209 G C 0.185 174.994 174.900 -0.152 0.000 1.273 209 G CA 0.645 45.769 45.100 0.040 0.000 0.974 209 G HN 1.357 nan 8.290 nan 0.000 0.552 210 T N 0.749 115.095 114.554 -0.346 0.000 2.779 210 T HA 0.485 4.833 4.350 -0.003 0.000 0.280 210 T C 0.220 174.842 174.700 -0.129 0.000 0.987 210 T CA -0.143 61.657 62.100 -0.500 0.000 0.966 210 T CB 1.390 69.689 68.868 -0.949 0.000 0.933 210 T HN 0.753 nan 8.240 nan 0.000 0.442 211 N N 2.569 121.369 118.700 0.167 0.000 2.438 211 N HA 0.084 4.822 4.740 -0.003 0.000 0.267 211 N C 1.169 176.919 175.510 0.400 0.000 1.222 211 N CA -0.364 52.894 53.050 0.347 0.000 0.930 211 N CB 0.452 39.270 38.487 0.552 0.000 1.083 211 N HN 0.493 nan 8.380 nan 0.000 0.476 212 L N 5.765 127.199 121.223 0.352 0.000 1.989 212 L HA -0.056 4.283 4.340 -0.003 0.000 0.211 212 L C 1.661 178.603 176.870 0.120 0.000 1.071 212 L CA 1.767 56.753 54.840 0.242 0.000 0.749 212 L CB -0.931 41.148 42.059 0.033 0.000 0.890 212 L HN 0.779 nan 8.230 nan 0.000 0.431 213 F N -0.480 119.478 119.950 0.013 0.000 2.095 213 F HA -0.269 4.256 4.527 -0.003 0.000 0.298 213 F C 2.039 177.780 175.800 -0.098 0.000 1.104 213 F CA 1.952 59.912 58.000 -0.067 0.000 1.232 213 F CB -0.215 38.747 39.000 -0.062 0.000 0.987 213 F HN 0.086 nan 8.300 nan 0.000 0.475 214 L N -0.106 121.002 121.223 -0.191 0.000 2.046 214 L HA -0.236 4.102 4.340 -0.003 0.000 0.208 214 L C 2.411 179.205 176.870 -0.126 0.000 1.077 214 L CA 1.831 56.438 54.840 -0.388 0.000 0.747 214 L CB -1.336 40.690 42.059 -0.055 0.000 0.896 214 L HN 0.182 nan 8.230 nan 0.000 0.432 215 T N 0.071 114.725 114.554 0.167 0.000 2.699 215 T HA -0.233 4.116 4.350 -0.003 0.000 0.268 215 T C 1.990 176.824 174.700 0.223 0.000 1.036 215 T CA 1.512 63.779 62.100 0.279 0.000 1.147 215 T CB -0.296 68.864 68.868 0.487 0.000 0.862 215 T HN 0.474 nan 8.240 nan 0.000 0.446 216 A N 0.887 123.772 122.820 0.108 0.000 1.930 216 A HA 0.008 4.326 4.320 -0.003 0.000 0.217 216 A C 2.586 180.106 177.584 -0.108 0.000 1.175 216 A CA 1.078 53.165 52.037 0.084 0.000 0.627 216 A CB -0.898 18.024 19.000 -0.130 0.000 0.815 216 A HN 0.361 nan 8.150 nan 0.000 0.443 217 V N -0.346 119.381 119.914 -0.312 0.000 2.332 217 V HA -0.328 3.790 4.120 -0.003 0.000 0.248 217 V C 2.447 178.636 176.094 0.159 0.000 1.055 217 V CA 2.588 64.761 62.300 -0.211 0.000 1.038 217 V CB -1.060 30.414 31.823 -0.581 0.000 0.651 217 V HN 0.861 nan 8.190 nan 0.000 0.450 218 H N 0.218 119.297 119.070 0.016 0.000 2.326 218 H HA -0.121 4.433 4.556 -0.004 0.000 0.301 218 H C 2.348 177.651 175.328 -0.042 0.000 1.081 218 H CA 1.844 57.921 56.048 0.048 0.000 1.334 218 H CB 0.121 29.925 29.762 0.071 0.000 1.385 218 H HN 0.309 nan 8.280 nan 0.000 0.504 219 E N 0.580 120.837 120.200 0.094 0.000 2.077 219 E HA -0.149 4.199 4.350 -0.003 0.000 0.193 219 E C 2.514 179.051 176.600 -0.106 0.000 0.989 219 E CA 1.179 57.580 56.400 0.002 0.000 0.800 219 E CB -0.329 29.277 29.700 -0.156 0.000 0.746 219 E HN 0.620 nan 8.360 nan 0.000 0.452 220 I N 0.782 121.256 120.570 -0.161 0.000 2.361 220 I HA -0.176 3.992 4.170 -0.003 0.000 0.251 220 I C 2.377 178.226 176.117 -0.446 0.000 1.133 220 I CA 1.138 62.252 61.300 -0.311 0.000 1.413 220 I CB -0.475 37.209 38.000 -0.526 0.000 1.073 220 I HN 0.110 nan 8.210 nan 0.000 0.424 221 G N 0.089 108.582 108.800 -0.512 0.000 2.418 221 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.217 221 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.217 221 G C 1.516 176.090 174.900 -0.545 0.000 1.158 221 G CA 0.658 45.208 45.100 -0.917 0.000 0.771 221 G HN 0.344 nan 8.290 nan 0.000 0.545 222 H N 1.021 119.888 119.070 -0.337 0.000 2.353 222 H HA -0.012 4.542 4.556 -0.002 0.000 0.300 222 H C 3.020 178.253 175.328 -0.159 0.000 1.090 222 H CA 1.362 57.257 56.048 -0.255 0.000 1.327 222 H CB -0.489 29.124 29.762 -0.247 0.000 1.383 222 H HN 0.285 nan 8.280 nan 0.000 0.508 223 S N 0.581 116.293 115.700 0.019 0.000 2.420 223 S HA -0.095 4.373 4.470 -0.003 0.000 0.237 223 S C 2.134 176.883 174.600 0.249 0.000 1.023 223 S CA 0.844 59.127 58.200 0.139 0.000 0.991 223 S CB -0.166 63.131 63.200 0.162 0.000 0.792 223 S HN 0.306 nan 8.310 nan 0.000 0.488 224 L N -0.059 121.214 121.223 0.083 0.000 2.607 224 L HA 0.336 4.674 4.340 -0.003 0.000 0.228 224 L C 1.664 178.656 176.870 0.202 0.000 1.123 224 L CA 0.385 55.373 54.840 0.245 0.000 0.890 224 L CB -0.008 42.056 42.059 0.008 0.000 1.103 224 L HN 0.481 nan 8.230 nan 0.000 0.468 225 G N -0.130 108.682 108.800 0.020 0.000 2.192 225 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.193 225 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.193 225 G C 0.241 175.105 174.900 -0.060 0.000 0.999 225 G CA -0.570 44.509 45.100 -0.035 0.000 0.659 225 G HN 0.115 nan 8.290 nan 0.000 0.503 226 L N 0.908 122.066 121.223 -0.107 0.000 2.492 226 L HA 0.492 4.830 4.340 -0.003 0.000 0.280 226 L C 1.503 178.339 176.870 -0.058 0.000 1.240 226 L CA 0.557 55.323 54.840 -0.124 0.000 0.831 226 L CB 0.155 42.075 42.059 -0.231 0.000 1.100 226 L HN 0.266 nan 8.230 nan 0.000 0.505 227 G N -0.704 108.059 108.800 -0.060 0.000 2.938 227 G HA2 0.415 4.373 3.960 -0.003 0.000 0.258 227 G HA3 0.415 4.373 3.960 -0.003 0.000 0.258 227 G C -0.784 174.101 174.900 -0.024 0.000 1.356 227 G CA -0.645 44.422 45.100 -0.055 0.000 1.052 227 G HN 0.654 nan 8.290 nan 0.000 0.550 228 H N -1.257 117.861 119.070 0.080 0.000 2.597 228 H HA 0.456 5.010 4.556 -0.003 0.000 0.370 228 H C 0.130 175.494 175.328 0.060 0.000 1.281 228 H CA 0.213 56.301 56.048 0.067 0.000 1.422 228 H CB 1.319 31.120 29.762 0.065 0.000 1.524 228 H HN 0.408 nan 8.280 nan 0.000 0.607 229 S N -0.159 115.693 115.700 0.254 0.000 2.503 229 S HA 0.154 4.622 4.470 -0.003 0.000 0.301 229 S C 0.711 175.457 174.600 0.243 0.000 1.087 229 S CA -0.431 57.898 58.200 0.215 0.000 1.042 229 S CB 1.122 64.460 63.200 0.231 0.000 1.043 229 S HN 0.712 nan 8.310 nan 0.000 0.489 230 S N 2.032 117.861 115.700 0.214 0.000 2.548 230 S HA 0.129 4.597 4.470 -0.003 0.000 0.215 230 S C 0.197 174.998 174.600 0.336 0.000 0.976 230 S CA -0.147 58.202 58.200 0.248 0.000 0.908 230 S CB -0.282 63.007 63.200 0.148 0.000 0.781 230 S HN 0.749 nan 8.310 nan 0.000 0.519 231 D N 2.753 123.303 120.400 0.250 0.000 2.312 231 D HA 0.328 4.966 4.640 -0.003 0.000 0.252 231 D C -1.957 174.333 176.300 -0.016 0.000 1.150 231 D CA -2.353 51.716 54.000 0.116 0.000 0.870 231 D CB 1.712 42.548 40.800 0.060 0.000 1.153 231 D HN -0.012 nan 8.370 nan 0.000 0.457 232 P HA 0.020 nan 4.420 nan 0.000 0.221 232 P C 0.680 177.704 177.300 -0.460 0.000 1.155 232 P CA 0.790 63.376 63.100 -0.857 0.000 0.812 232 P CB 0.247 31.598 31.700 -0.582 0.000 0.801 233 K N -0.288 119.978 120.400 -0.223 0.000 2.555 233 K HA 0.142 4.460 4.320 -0.003 0.000 0.193 233 K C 0.703 177.274 176.600 -0.049 0.000 1.032 233 K CA -0.107 56.103 56.287 -0.128 0.000 1.004 233 K CB -0.261 32.181 32.500 -0.097 0.000 0.804 233 K HN 0.094 nan 8.250 nan 0.000 0.496 234 A N 0.652 123.483 122.820 0.019 0.000 2.363 234 A HA 0.084 4.402 4.320 -0.003 0.000 0.270 234 A C 1.353 179.048 177.584 0.185 0.000 1.121 234 A CA -0.348 51.758 52.037 0.114 0.000 0.800 234 A CB 0.993 20.107 19.000 0.191 0.000 1.052 234 A HN 0.037 nan 8.150 nan 0.000 0.493 235 V N 2.766 122.795 119.914 0.192 0.000 2.370 235 V HA -0.237 3.881 4.120 -0.003 0.000 0.252 235 V C 1.889 178.229 176.094 0.410 0.000 1.068 235 V CA 2.396 64.874 62.300 0.296 0.000 1.061 235 V CB -0.410 31.595 31.823 0.303 0.000 0.656 235 V HN 0.814 nan 8.190 nan 0.000 0.455 236 M N -1.379 118.418 119.600 0.327 0.000 2.618 236 M HA 0.124 4.602 4.480 -0.003 0.000 0.240 236 M C 0.684 177.228 176.300 0.407 0.000 1.123 236 M CA -0.245 55.217 55.300 0.269 0.000 1.060 236 M CB -1.262 31.390 32.600 0.087 0.000 1.535 236 M HN 0.338 nan 8.290 nan 0.000 0.507 237 F N 4.456 124.516 119.950 0.185 0.000 2.629 237 F HA 0.009 4.534 4.527 -0.002 0.000 0.377 237 F C -1.247 174.539 175.800 -0.024 0.000 1.101 237 F CA -1.088 56.955 58.000 0.072 0.000 1.301 237 F CB 0.498 39.518 39.000 0.033 0.000 1.062 237 F HN 0.007 nan 8.300 nan 0.000 0.583 238 P HA -0.084 nan 4.420 nan 0.000 0.221 238 P C 0.183 177.198 177.300 -0.476 0.000 1.150 238 P CA 1.067 63.649 63.100 -0.864 0.000 0.800 238 P CB 0.070 31.184 31.700 -0.976 0.000 0.787 239 T N -0.096 114.273 114.554 -0.308 0.000 2.794 239 T HA 0.256 4.604 4.350 -0.003 0.000 0.280 239 T C -0.941 173.847 174.700 0.146 0.000 0.987 239 T CA -0.524 61.565 62.100 -0.019 0.000 0.993 239 T CB 0.262 69.191 68.868 0.103 0.000 0.939 239 T HN -0.104 nan 8.240 nan 0.000 0.449 240 Y N 4.971 125.271 120.300 -0.000 0.000 2.610 240 Y HA 0.315 4.863 4.550 -0.003 0.000 0.332 240 Y C 0.327 176.275 175.900 0.080 0.000 1.201 240 Y CA 0.147 58.261 58.100 0.024 0.000 1.465 240 Y CB 0.407 38.877 38.460 0.017 0.000 1.283 240 Y HN 0.345 nan 8.280 nan 0.000 0.563 241 K N 7.379 127.352 120.400 -0.712 0.000 2.553 241 K HA 0.155 4.473 4.320 -0.003 0.000 0.250 241 K C -2.466 173.732 176.600 -0.671 0.000 0.953 241 K CA -0.705 55.257 56.287 -0.542 0.000 0.800 241 K CB 0.955 33.339 32.500 -0.194 0.000 1.243 241 K HN 0.766 nan 8.250 nan 0.000 0.435 242 Y N 4.042 124.022 120.300 -0.533 0.000 2.316 242 Y HA 0.411 4.959 4.550 -0.003 0.000 0.331 242 Y C -0.573 175.275 175.900 -0.086 0.000 1.083 242 Y CA -0.135 57.821 58.100 -0.241 0.000 1.206 242 Y CB 0.895 39.336 38.460 -0.031 0.000 1.195 242 Y HN 0.367 nan 8.280 nan 0.000 0.497 243 V N 3.140 122.604 119.914 -0.750 0.000 2.962 243 V HA 0.460 4.578 4.120 -0.003 0.000 0.313 243 V C -0.847 174.731 176.094 -0.861 0.000 1.099 243 V CA -1.204 60.753 62.300 -0.571 0.000 0.971 243 V CB 1.852 33.568 31.823 -0.177 0.000 1.028 243 V HN 0.794 nan 8.190 nan 0.000 0.430 244 D N 2.467 122.615 120.400 -0.420 0.000 2.443 244 D HA 0.027 4.665 4.640 -0.003 0.000 0.239 244 D C 1.187 177.454 176.300 -0.055 0.000 1.136 244 D CA -0.147 53.769 54.000 -0.141 0.000 0.879 244 D CB 2.244 43.088 40.800 0.073 0.000 1.195 244 D HN 0.739 nan 8.370 nan 0.000 0.443 245 I N 0.426 121.009 120.570 0.023 0.000 2.756 245 I HA -0.258 3.910 4.170 -0.003 0.000 0.262 245 I C 1.464 177.613 176.117 0.054 0.000 1.225 245 I CA 0.718 62.044 61.300 0.043 0.000 1.472 245 I CB -0.119 37.847 38.000 -0.056 0.000 1.094 245 I HN 0.291 nan 8.210 nan 0.000 0.454 246 N N 0.846 119.575 118.700 0.047 0.000 2.141 246 N HA -0.184 4.554 4.740 -0.003 0.000 0.187 246 N C 1.688 177.240 175.510 0.070 0.000 1.066 246 N CA 2.254 55.335 53.050 0.051 0.000 0.931 246 N CB -0.867 37.638 38.487 0.030 0.000 1.086 246 N HN 0.154 nan 8.380 nan 0.000 0.471 247 T N -0.144 114.431 114.554 0.034 0.000 3.636 247 T HA -0.302 4.046 4.350 -0.003 0.000 0.228 247 T C 0.457 175.160 174.700 0.006 0.000 0.956 247 T CA 1.262 63.368 62.100 0.010 0.000 1.255 247 T CB -1.144 67.722 68.868 -0.004 0.000 0.731 247 T HN 0.343 nan 8.240 nan 0.000 0.553 248 F N 2.152 122.083 119.950 -0.031 0.000 2.578 248 F HA 0.468 4.993 4.527 -0.003 0.000 0.376 248 F C 0.301 176.090 175.800 -0.018 0.000 1.085 248 F CA -0.443 57.547 58.000 -0.016 0.000 1.260 248 F CB 0.405 39.452 39.000 0.078 0.000 1.095 248 F HN -0.067 nan 8.300 nan 0.000 0.573 249 R N 4.766 124.436 120.500 -1.383 0.000 2.707 249 R HA 0.479 4.817 4.340 -0.003 0.000 0.272 249 R C -1.554 174.094 176.300 -1.087 0.000 1.011 249 R CA -0.880 54.548 56.100 -1.121 0.000 0.893 249 R CB 1.275 31.287 30.300 -0.479 0.000 1.233 249 R HN 0.778 nan 8.270 nan 0.000 0.464 250 L N 2.402 123.212 121.223 -0.688 0.000 2.490 250 L HA 0.173 4.511 4.340 -0.003 0.000 0.274 250 L C 0.512 177.231 176.870 -0.251 0.000 1.201 250 L CA 0.094 54.701 54.840 -0.389 0.000 0.869 250 L CB 0.709 42.583 42.059 -0.309 0.000 1.123 250 L HN 0.784 nan 8.230 nan 0.000 0.484 251 S N 2.435 118.050 115.700 -0.142 0.000 2.576 251 S HA 0.227 4.695 4.470 -0.003 0.000 0.276 251 S C 1.190 175.770 174.600 -0.033 0.000 1.339 251 S CA -0.209 57.943 58.200 -0.080 0.000 1.039 251 S CB 1.654 64.832 63.200 -0.035 0.000 0.902 251 S HN 0.711 nan 8.310 nan 0.000 0.516 252 A N 2.216 125.019 122.820 -0.030 0.000 1.948 252 A HA -0.179 4.139 4.320 -0.003 0.000 0.220 252 A C 1.818 179.418 177.584 0.026 0.000 1.177 252 A CA 2.240 54.273 52.037 -0.005 0.000 0.636 252 A CB -1.463 17.532 19.000 -0.008 0.000 0.815 252 A HN 1.042 nan 8.150 nan 0.000 0.449 253 D N -0.166 120.254 120.400 0.032 0.000 2.158 253 D HA -0.178 4.460 4.640 -0.003 0.000 0.197 253 D C 1.330 177.685 176.300 0.092 0.000 0.995 253 D CA 1.799 55.833 54.000 0.057 0.000 0.846 253 D CB -0.191 40.644 40.800 0.057 0.000 0.941 253 D HN 0.465 nan 8.370 nan 0.000 0.456 254 D N -0.469 119.994 120.400 0.105 0.000 2.162 254 D HA -0.026 4.612 4.640 -0.003 0.000 0.203 254 D C 2.263 178.699 176.300 0.228 0.000 0.967 254 D CA 0.310 54.428 54.000 0.198 0.000 0.840 254 D CB 0.011 40.933 40.800 0.204 0.000 0.972 254 D HN 0.367 nan 8.370 nan 0.000 0.482 255 I N 1.328 121.978 120.570 0.134 0.000 2.493 255 I HA -0.214 3.954 4.170 -0.003 0.000 0.254 255 I C 2.582 178.781 176.117 0.135 0.000 1.160 255 I CA 0.825 62.206 61.300 0.135 0.000 1.445 255 I CB -0.081 37.953 38.000 0.057 0.000 1.086 255 I HN 0.000 nan 8.210 nan 0.000 0.433 256 R N 1.006 121.569 120.500 0.106 0.000 2.112 256 R HA 0.048 4.386 4.340 -0.003 0.000 0.216 256 R C 2.269 178.625 176.300 0.094 0.000 1.080 256 R CA 1.090 57.241 56.100 0.086 0.000 0.996 256 R CB -0.984 29.351 30.300 0.059 0.000 0.902 256 R HN 0.153 nan 8.270 nan 0.000 0.449 257 G N 2.195 111.057 108.800 0.104 0.000 2.719 257 G HA2 -0.377 3.581 3.960 -0.003 0.000 0.219 257 G HA3 -0.377 3.581 3.960 -0.003 0.000 0.219 257 G C 1.304 176.272 174.900 0.113 0.000 1.234 257 G CA 1.444 46.602 45.100 0.096 0.000 0.788 257 G HN 0.346 nan 8.290 nan 0.000 0.619 258 I N 0.470 121.151 120.570 0.184 0.000 2.353 258 I HA -0.023 4.145 4.170 -0.003 0.000 0.248 258 I C 2.835 179.102 176.117 0.249 0.000 1.119 258 I CA 1.397 62.833 61.300 0.227 0.000 1.417 258 I CB -0.295 37.905 38.000 0.334 0.000 1.078 258 I HN 0.310 nan 8.210 nan 0.000 0.421 259 Q N -0.511 119.403 119.800 0.191 0.000 2.079 259 Q HA -0.187 4.151 4.340 -0.003 0.000 0.200 259 Q C 2.224 178.285 176.000 0.101 0.000 0.974 259 Q CA 1.744 57.636 55.803 0.148 0.000 0.840 259 Q CB -0.244 28.561 28.738 0.112 0.000 0.898 259 Q HN 0.592 nan 8.270 nan 0.000 0.430 260 S N -0.399 115.346 115.700 0.074 0.000 2.584 260 S HA -0.045 4.423 4.470 -0.003 0.000 0.240 260 S C 1.454 176.048 174.600 -0.009 0.000 0.975 260 S CA 0.538 58.756 58.200 0.031 0.000 0.949 260 S CB -0.042 63.173 63.200 0.025 0.000 0.761 260 S HN 0.317 nan 8.310 nan 0.000 0.536 261 L N -1.776 119.448 121.223 0.002 0.000 2.500 261 L HA 0.355 4.693 4.340 -0.003 0.000 0.219 261 L C 1.173 177.850 176.870 -0.320 0.000 1.057 261 L CA 0.428 55.152 54.840 -0.194 0.000 0.854 261 L CB 0.040 41.918 42.059 -0.301 0.000 1.078 261 L HN 0.293 nan 8.230 nan 0.000 0.480 262 Y N -0.054 120.275 120.300 0.048 0.000 2.563 262 Y HA 0.463 5.011 4.550 -0.004 0.000 0.250 262 Y C 0.951 176.876 175.900 0.041 0.000 1.126 262 Y CA 0.012 58.148 58.100 0.060 0.000 1.231 262 Y CB 1.217 39.719 38.460 0.071 0.000 1.288 262 Y HN 0.098 nan 8.280 nan 0.000 0.537 263 G N 1.312 110.204 108.800 0.154 0.000 2.705 263 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.686 263 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.686 263 G C -1.263 173.695 174.900 0.097 0.000 1.285 263 G CA -0.651 44.510 45.100 0.101 0.000 0.800 263 G HN 0.103 nan 8.290 nan 0.000 0.611 264 D N 2.094 122.534 120.400 0.066 0.000 2.336 264 D HA 0.482 5.120 4.640 -0.003 0.000 0.249 264 D C -0.594 175.727 176.300 0.034 0.000 1.213 264 D CA -1.093 52.938 54.000 0.053 0.000 0.870 264 D CB 0.901 41.727 40.800 0.042 0.000 1.076 264 D HN 0.348 nan 8.370 nan 0.000 0.483 265 P HA 0.212 nan 4.420 nan 0.000 0.274 265 P C -0.472 176.831 177.300 0.005 0.000 1.264 265 P CA -0.271 62.828 63.100 -0.003 0.000 0.795 265 P CB 0.771 32.460 31.700 -0.019 0.000 1.064 266 K N -2.829 117.571 120.400 0.001 0.000 1.907 266 K HA -0.008 4.310 4.320 -0.003 0.000 0.094 266 K C -0.238 176.359 176.600 -0.004 0.000 1.358 266 K CA 0.040 56.323 56.287 -0.008 0.000 0.388 266 K CB -1.056 31.427 32.500 -0.028 0.000 3.428 266 K HN 0.632 nan 8.250 nan 0.000 0.708 267 E N 1.571 121.773 120.200 0.003 0.000 2.229 267 E HA 0.472 4.820 4.350 -0.003 0.000 0.283 267 E C -0.535 176.069 176.600 0.008 0.000 1.030 267 E CA -0.060 56.344 56.400 0.007 0.000 0.836 267 E CB 1.126 30.831 29.700 0.008 0.000 1.068 267 E HN 0.199 nan 8.360 nan 0.000 0.401 268 N N 0.000 118.706 118.700 0.009 0.000 1.763 268 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 268 N CA 0.000 53.056 53.050 0.010 0.000 0.885 268 N CB 0.000 38.493 38.487 0.010 0.000 1.341 268 N HN 0.000 nan 8.380 nan 0.000 0.667