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 3bop_1_C DATA FIRST_RESID 86 DATA SEQUENCE ATTYIFGKGG ALITYTWPPN DRPSTRMDRL AVGFSTHQRS AVLVRVDSAS DATA SEQUENCE GLGDYLQLHI DQGTVGVIFN VGTDDITIDE PNAIVSDGKY HVVRFTRSGG DATA SEQUENCE NATLQVDSWP VNERYPAGXX XXXXNSQAAI KIGGRDQGRP FQGQVSGLYY DATA SEQUENCE NGLKVLALAA ESDPNVRTEG HLRLV 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 86 A HA 0.000 nan 4.320 nan 0.000 0.244 86 A C 0.000 177.588 177.584 0.007 0.000 1.274 86 A CA 0.000 52.052 52.037 0.025 0.000 0.836 86 A CB 0.000 19.026 19.000 0.043 0.000 0.831 87 T N 2.586 117.154 114.554 0.023 0.000 2.733 87 T HA 0.587 4.929 4.350 -0.013 0.000 0.294 87 T C -0.633 174.078 174.700 0.019 0.000 0.956 87 T CA 0.261 62.359 62.100 -0.004 0.000 0.987 87 T CB 1.002 69.898 68.868 0.047 0.000 0.920 87 T HN 0.374 nan 8.240 nan 0.000 0.470 88 T N 3.402 117.912 114.554 -0.075 0.000 2.861 88 T HA 0.528 4.870 4.350 -0.013 0.000 0.287 88 T C -1.176 173.441 174.700 -0.137 0.000 1.003 88 T CA -0.562 61.546 62.100 0.014 0.000 0.977 88 T CB 0.902 69.789 68.868 0.032 0.000 0.996 88 T HN 0.425 nan 8.240 nan 0.000 0.448 89 Y N 2.072 122.465 120.300 0.155 0.000 2.364 89 Y HA 0.523 5.065 4.550 -0.013 0.000 0.340 89 Y C 0.083 176.117 175.900 0.223 0.000 0.975 89 Y CA -1.410 56.757 58.100 0.112 0.000 1.089 89 Y CB 1.288 39.761 38.460 0.022 0.000 1.192 89 Y HN 0.434 nan 8.280 nan 0.000 0.454 90 I N 4.352 125.071 120.570 0.250 0.000 2.297 90 I HA 0.167 4.329 4.170 -0.013 0.000 0.291 90 I C -0.858 175.402 176.117 0.239 0.000 1.033 90 I CA -0.701 60.762 61.300 0.272 0.000 1.253 90 I CB -0.184 37.908 38.000 0.154 0.000 1.396 90 I HN 0.440 nan 8.210 nan 0.000 0.476 91 F N 4.646 124.721 119.950 0.209 0.000 2.434 91 F HA 0.429 4.948 4.527 -0.013 0.000 0.358 91 F C 1.405 177.255 175.800 0.083 0.000 1.136 91 F CA -0.075 58.036 58.000 0.186 0.000 1.157 91 F CB 0.584 39.774 39.000 0.317 0.000 1.167 91 F HN 0.543 nan 8.300 nan 0.000 0.539 92 G N 3.042 111.967 108.800 0.209 0.000 2.588 92 G HA2 0.269 4.221 3.960 -0.013 0.000 0.278 92 G HA3 0.269 4.221 3.960 -0.013 0.000 0.278 92 G C -0.594 174.327 174.900 0.034 0.000 1.307 92 G CA -1.021 44.162 45.100 0.140 0.000 1.016 92 G HN 0.599 nan 8.290 nan 0.000 0.503 93 K N -0.101 120.255 120.400 -0.072 0.000 2.315 93 K HA 0.445 4.757 4.320 -0.013 0.000 0.291 93 K C 0.476 176.899 176.600 -0.295 0.000 1.074 93 K CA 0.229 56.433 56.287 -0.139 0.000 0.936 93 K CB 0.376 32.812 32.500 -0.107 0.000 1.049 93 K HN 1.219 nan 8.250 nan 0.000 0.471 94 G N 1.921 110.624 108.800 -0.162 0.000 2.462 94 G HA2 -0.029 3.923 3.960 -0.013 0.000 0.283 94 G HA3 -0.029 3.923 3.960 -0.013 0.000 0.283 94 G C 0.023 174.862 174.900 -0.101 0.000 1.043 94 G CA -0.322 44.694 45.100 -0.139 0.000 1.300 94 G HN 1.081 nan 8.290 nan 0.000 0.518 95 G N -0.885 107.933 108.800 0.031 0.000 2.733 95 G HA2 0.905 4.857 3.960 -0.013 0.000 0.297 95 G HA3 0.905 4.857 3.960 -0.013 0.000 0.297 95 G C -0.341 174.646 174.900 0.145 0.000 1.452 95 G CA 0.287 45.431 45.100 0.074 0.000 0.940 95 G HN 1.803 nan 8.290 nan 0.000 0.547 96 A N 1.883 124.838 122.820 0.225 0.000 2.306 96 A HA 0.895 5.207 4.320 -0.013 0.000 0.314 96 A C -0.511 177.279 177.584 0.344 0.000 1.164 96 A CA -0.728 51.438 52.037 0.215 0.000 0.822 96 A CB 1.404 20.458 19.000 0.090 0.000 1.130 96 A HN 1.575 nan 8.150 nan 0.000 0.496 97 L N 3.047 124.372 121.223 0.170 0.000 2.565 97 L HA 0.595 4.927 4.340 -0.013 0.000 0.261 97 L C -1.894 175.002 176.870 0.044 0.000 0.932 97 L CA -0.288 54.667 54.840 0.192 0.000 0.878 97 L CB 1.542 43.666 42.059 0.108 0.000 1.333 97 L HN 0.731 nan 8.230 nan 0.000 0.409 98 I N 3.365 123.968 120.570 0.054 0.000 2.465 98 I HA 0.496 4.658 4.170 -0.013 0.000 0.291 98 I C -0.310 175.780 176.117 -0.045 0.000 1.014 98 I CA -0.427 60.834 61.300 -0.064 0.000 1.093 98 I CB 2.363 40.265 38.000 -0.163 0.000 1.267 98 I HN 0.533 nan 8.210 nan 0.000 0.431 99 T N 4.330 118.848 114.554 -0.060 0.000 2.809 99 T HA 0.273 4.615 4.350 -0.013 0.000 0.284 99 T C -0.985 173.676 174.700 -0.065 0.000 0.992 99 T CA -0.434 61.630 62.100 -0.061 0.000 0.957 99 T CB 0.867 69.698 68.868 -0.063 0.000 0.942 99 T HN 0.336 nan 8.240 nan 0.000 0.439 100 Y N 3.464 123.632 120.300 -0.219 0.000 2.594 100 Y HA 0.349 4.891 4.550 -0.014 0.000 0.342 100 Y C 0.082 175.781 175.900 -0.336 0.000 1.010 100 Y CA -0.582 57.336 58.100 -0.304 0.000 1.270 100 Y CB 0.213 38.421 38.460 -0.421 0.000 1.125 100 Y HN 0.556 nan 8.280 nan 0.000 0.513 101 T N 6.181 120.429 114.554 -0.510 0.000 2.747 101 T HA 0.071 4.413 4.350 -0.013 0.000 0.301 101 T C -0.097 174.335 174.700 -0.447 0.000 0.952 101 T CA -0.542 61.360 62.100 -0.329 0.000 0.983 101 T CB 0.099 68.865 68.868 -0.171 0.000 0.930 101 T HN 0.498 nan 8.240 nan 0.000 0.494 102 W N 3.797 124.945 121.300 -0.254 0.000 2.209 102 W HA 0.129 4.781 4.660 -0.013 0.000 0.344 102 W C -2.134 174.311 176.519 -0.123 0.000 1.285 102 W CA -1.799 55.453 57.345 -0.155 0.000 1.267 102 W CB -0.261 29.215 29.460 0.028 0.000 1.167 102 W HN 0.423 nan 8.180 nan 0.000 0.574 103 P HA 0.036 nan 4.420 nan 0.000 0.269 103 P C -1.863 175.494 177.300 0.096 0.000 1.215 103 P CA -0.615 62.538 63.100 0.087 0.000 0.780 103 P CB 0.074 31.821 31.700 0.077 0.000 0.898 104 P HA -0.051 nan 4.420 nan 0.000 0.225 104 P C 0.495 177.802 177.300 0.010 0.000 1.156 104 P CA 1.360 64.476 63.100 0.028 0.000 0.787 104 P CB -0.113 31.596 31.700 0.014 0.000 0.802 105 N N -0.932 117.779 118.700 0.018 0.000 2.446 105 N HA -0.037 4.695 4.740 -0.013 0.000 0.179 105 N C 0.694 176.206 175.510 0.003 0.000 1.054 105 N CA 0.463 53.517 53.050 0.007 0.000 0.905 105 N CB -0.099 38.396 38.487 0.014 0.000 0.973 105 N HN -0.000 nan 8.380 nan 0.000 0.448 106 D N 0.227 120.641 120.400 0.024 0.000 2.424 106 D HA 0.105 4.737 4.640 -0.013 0.000 0.220 106 D C -0.147 176.087 176.300 -0.110 0.000 1.150 106 D CA -0.002 54.014 54.000 0.025 0.000 0.831 106 D CB 0.408 41.294 40.800 0.143 0.000 0.981 106 D HN 0.136 nan 8.370 nan 0.000 0.500 107 R N 1.579 121.974 120.500 -0.175 0.000 2.491 107 R HA 0.237 4.569 4.340 -0.013 0.000 0.283 107 R C -2.258 173.787 176.300 -0.424 0.000 1.072 107 R CA -1.022 54.838 56.100 -0.399 0.000 1.048 107 R CB 0.291 30.450 30.300 -0.234 0.000 0.983 107 R HN -0.093 nan 8.270 nan 0.000 0.450 108 P HA 0.131 nan 4.420 nan 0.000 0.287 108 P C -1.036 176.103 177.300 -0.269 0.000 1.281 108 P CA -0.345 62.506 63.100 -0.415 0.000 0.781 108 P CB 1.393 32.790 31.700 -0.505 0.000 0.903 109 S N 1.730 117.330 115.700 -0.167 0.000 3.363 109 S HA 0.266 4.728 4.470 -0.013 0.000 0.267 109 S C 0.469 175.026 174.600 -0.073 0.000 1.288 109 S CA -0.481 57.656 58.200 -0.106 0.000 0.948 109 S CB -0.838 62.316 63.200 -0.075 0.000 1.397 109 S HN 0.560 nan 8.310 nan 0.000 0.493 110 T N -0.094 114.424 114.554 -0.060 0.000 2.867 110 T HA 0.483 4.825 4.350 -0.013 0.000 0.282 110 T C 0.720 175.433 174.700 0.022 0.000 1.000 110 T CA -0.998 61.089 62.100 -0.022 0.000 1.042 110 T CB 1.667 70.529 68.868 -0.011 0.000 0.973 110 T HN 0.373 nan 8.240 nan 0.000 0.465 111 R N 1.006 121.510 120.500 0.007 0.000 2.282 111 R HA 0.353 4.685 4.340 -0.013 0.000 0.195 111 R C 0.225 176.525 176.300 -0.000 0.000 0.909 111 R CA 0.273 56.381 56.100 0.013 0.000 1.039 111 R CB 0.343 30.642 30.300 -0.002 0.000 1.015 111 R HN 0.562 nan 8.270 nan 0.000 0.513 112 M N 0.826 120.416 119.600 -0.017 0.000 2.327 112 M HA 0.282 4.754 4.480 -0.013 0.000 0.298 112 M C -1.649 174.616 176.300 -0.057 0.000 1.065 112 M CA -0.753 54.515 55.300 -0.052 0.000 0.916 112 M CB 2.617 35.173 32.600 -0.074 0.000 1.630 112 M HN -0.203 nan 8.290 nan 0.000 0.442 113 D N 4.004 124.366 120.400 -0.064 0.000 2.492 113 D HA 0.391 5.023 4.640 -0.013 0.000 0.248 113 D C -0.689 175.544 176.300 -0.113 0.000 1.101 113 D CA -0.414 53.547 54.000 -0.064 0.000 0.840 113 D CB 1.466 42.367 40.800 0.168 0.000 1.209 113 D HN 0.480 nan 8.370 nan 0.000 0.524 114 R N 1.928 122.331 120.500 -0.162 0.000 2.337 114 R HA 0.578 4.910 4.340 -0.013 0.000 0.319 114 R C -0.852 175.459 176.300 0.020 0.000 0.954 114 R CA -0.985 55.065 56.100 -0.084 0.000 0.840 114 R CB 1.487 31.729 30.300 -0.097 0.000 1.164 114 R HN 0.246 nan 8.270 nan 0.000 0.472 115 L N 2.027 123.392 121.223 0.238 0.000 2.331 115 L HA 0.810 5.142 4.340 -0.013 0.000 0.275 115 L C -1.034 175.994 176.870 0.264 0.000 1.022 115 L CA -0.388 54.662 54.840 0.350 0.000 0.812 115 L CB 1.956 44.294 42.059 0.465 0.000 1.257 115 L HN 0.892 nan 8.230 nan 0.000 0.435 116 A N 4.415 127.393 122.820 0.264 0.000 2.429 116 A HA 0.752 5.064 4.320 -0.013 0.000 0.289 116 A C -1.796 175.921 177.584 0.222 0.000 1.043 116 A CA -0.465 51.723 52.037 0.252 0.000 0.722 116 A CB 1.347 20.524 19.000 0.295 0.000 1.243 116 A HN 0.585 nan 8.150 nan 0.000 0.415 117 V N 0.636 120.660 119.914 0.183 0.000 2.841 117 V HA 0.893 5.005 4.120 -0.013 0.000 0.310 117 V C 0.429 176.643 176.094 0.200 0.000 1.090 117 V CA -0.269 62.118 62.300 0.144 0.000 0.930 117 V CB 2.122 33.990 31.823 0.075 0.000 1.014 117 V HN 1.401 nan 8.190 nan 0.000 0.425 118 G N 2.487 111.389 108.800 0.170 0.000 2.530 118 G HA2 0.845 4.797 3.960 -0.013 0.000 0.316 118 G HA3 0.845 4.797 3.960 -0.013 0.000 0.316 118 G C -1.254 173.637 174.900 -0.016 0.000 1.298 118 G CA -0.506 44.584 45.100 -0.017 0.000 0.948 118 G HN 0.918 nan 8.290 nan 0.000 0.486 119 F N -0.056 119.592 119.950 -0.504 0.000 2.789 119 F HA 0.883 5.402 4.527 -0.013 0.000 0.319 119 F C -0.557 175.148 175.800 -0.158 0.000 1.168 119 F CA -1.504 56.384 58.000 -0.186 0.000 0.934 119 F CB 1.951 40.906 39.000 -0.075 0.000 1.375 119 F HN 0.602 nan 8.300 nan 0.000 0.480 120 S N 0.166 116.035 115.700 0.281 0.000 2.543 120 S HA 0.697 5.159 4.470 -0.013 0.000 0.271 120 S C -1.422 173.309 174.600 0.218 0.000 1.148 120 S CA 0.009 58.313 58.200 0.174 0.000 0.914 120 S CB 1.803 65.090 63.200 0.145 0.000 1.096 120 S HN 1.239 nan 8.310 nan 0.000 0.471 121 T N 2.432 117.043 114.554 0.096 0.000 2.886 121 T HA 0.422 4.764 4.350 -0.013 0.000 0.330 121 T C -0.510 174.096 174.700 -0.156 0.000 1.488 121 T CA -0.502 61.562 62.100 -0.059 0.000 1.054 121 T CB 0.991 69.923 68.868 0.107 0.000 1.348 121 T HN 0.764 nan 8.240 nan 0.000 0.489 122 H N 1.247 120.334 119.070 0.027 0.000 2.547 122 H HA 0.252 4.800 4.556 -0.013 0.000 0.272 122 H C 0.624 175.962 175.328 0.017 0.000 0.971 122 H CA 0.228 56.291 56.048 0.026 0.000 1.245 122 H CB 0.440 30.204 29.762 0.004 0.000 1.440 122 H HN 0.483 nan 8.280 nan 0.000 0.540 123 Q N 1.549 121.404 119.800 0.092 0.000 2.274 123 Q HA -0.003 4.329 4.340 -0.013 0.000 0.280 123 Q C 1.128 177.166 176.000 0.064 0.000 1.047 123 Q CA 0.071 55.908 55.803 0.057 0.000 0.907 123 Q CB 1.416 30.163 28.738 0.014 0.000 1.171 123 Q HN 0.168 nan 8.270 nan 0.000 0.381 124 R N 1.224 121.752 120.500 0.047 0.000 2.092 124 R HA -0.035 4.297 4.340 -0.013 0.000 0.231 124 R C 0.337 176.655 176.300 0.030 0.000 1.119 124 R CA 0.901 57.022 56.100 0.035 0.000 0.970 124 R CB 0.402 30.715 30.300 0.021 0.000 0.864 124 R HN 0.407 nan 8.270 nan 0.000 0.440 125 S N -1.057 114.660 115.700 0.028 0.000 2.594 125 S HA 0.787 5.249 4.470 -0.013 0.000 0.296 125 S C -1.692 172.930 174.600 0.036 0.000 1.124 125 S CA -0.231 57.981 58.200 0.020 0.000 1.011 125 S CB 1.581 64.778 63.200 -0.005 0.000 1.016 125 S HN 0.350 nan 8.310 nan 0.000 0.485 126 A N 3.499 126.346 122.820 0.044 0.000 2.605 126 A HA 0.686 4.998 4.320 -0.013 0.000 0.294 126 A C -1.499 176.085 177.584 0.000 0.000 1.062 126 A CA -0.564 51.516 52.037 0.071 0.000 0.682 126 A CB 1.175 20.309 19.000 0.223 0.000 1.278 126 A HN 0.711 nan 8.150 nan 0.000 0.410 127 V N 2.492 122.384 119.914 -0.038 0.000 2.439 127 V HA 0.340 4.452 4.120 -0.013 0.000 0.282 127 V C 0.375 176.269 176.094 -0.334 0.000 1.039 127 V CA -0.099 62.125 62.300 -0.126 0.000 0.913 127 V CB 1.154 32.924 31.823 -0.088 0.000 0.983 127 V HN 0.855 nan 8.190 nan 0.000 0.460 128 L N 5.265 126.224 121.223 -0.440 0.000 2.453 128 L HA 0.376 4.708 4.340 -0.013 0.000 0.190 128 L C 0.290 176.846 176.870 -0.524 0.000 1.093 128 L CA 1.149 55.564 54.840 -0.709 0.000 0.834 128 L CB 0.228 41.806 42.059 -0.801 0.000 1.090 128 L HN 0.448 nan 8.230 nan 0.000 0.489 129 V N 0.012 119.706 119.914 -0.367 0.000 2.709 129 V HA 0.529 4.641 4.120 -0.013 0.000 0.308 129 V C -0.628 175.339 176.094 -0.212 0.000 1.062 129 V CA -0.768 61.364 62.300 -0.279 0.000 0.901 129 V CB 2.263 33.935 31.823 -0.252 0.000 1.003 129 V HN 0.162 nan 8.190 nan 0.000 0.425 130 R N 2.436 122.831 120.500 -0.175 0.000 2.628 130 R HA 0.820 5.152 4.340 -0.013 0.000 0.288 130 R C -1.660 174.580 176.300 -0.100 0.000 0.980 130 R CA -0.666 55.367 56.100 -0.112 0.000 0.891 130 R CB 2.658 32.915 30.300 -0.072 0.000 1.188 130 R HN 0.520 nan 8.270 nan 0.000 0.450 131 V N 2.574 122.475 119.914 -0.023 0.000 2.495 131 V HA 0.364 4.476 4.120 -0.013 0.000 0.298 131 V C -0.433 175.762 176.094 0.168 0.000 1.031 131 V CA -0.817 61.520 62.300 0.061 0.000 0.871 131 V CB 1.931 33.838 31.823 0.139 0.000 0.988 131 V HN 0.682 nan 8.190 nan 0.000 0.432 132 D N 1.458 121.927 120.400 0.116 0.000 2.449 132 D HA 0.648 5.280 4.640 -0.013 0.000 0.250 132 D C -0.339 175.976 176.300 0.025 0.000 1.050 132 D CA -0.325 53.729 54.000 0.090 0.000 1.024 132 D CB 2.074 42.910 40.800 0.060 0.000 1.218 132 D HN 0.522 nan 8.370 nan 0.000 0.566 133 S N -0.565 115.149 115.700 0.024 0.000 2.621 133 S HA 0.583 5.045 4.470 -0.013 0.000 0.302 133 S C 0.818 175.412 174.600 -0.009 0.000 1.093 133 S CA -0.609 57.575 58.200 -0.027 0.000 1.017 133 S CB 1.930 65.138 63.200 0.014 0.000 1.077 133 S HN 0.507 nan 8.310 nan 0.000 0.517 134 A N 1.832 124.636 122.820 -0.027 0.000 1.843 134 A HA 0.197 4.509 4.320 -0.013 0.000 0.213 134 A C 1.020 178.602 177.584 -0.003 0.000 1.202 134 A CA 0.808 52.838 52.037 -0.012 0.000 0.607 134 A CB -0.425 18.560 19.000 -0.025 0.000 0.847 134 A HN 0.597 nan 8.150 nan 0.000 0.445 135 S N -1.554 114.143 115.700 -0.005 0.000 2.565 135 S HA 0.551 5.013 4.470 -0.013 0.000 0.290 135 S C 0.783 175.388 174.600 0.009 0.000 1.150 135 S CA -0.149 58.052 58.200 0.002 0.000 1.058 135 S CB 1.234 64.434 63.200 0.000 0.000 1.032 135 S HN 1.514 nan 8.310 nan 0.000 0.510 136 G N 1.301 110.109 108.800 0.013 0.000 2.582 136 G HA2 -0.245 3.707 3.960 -0.013 0.000 0.288 136 G HA3 -0.245 3.707 3.960 -0.013 0.000 0.288 136 G C 0.333 175.249 174.900 0.027 0.000 1.247 136 G CA 0.759 45.871 45.100 0.020 0.000 0.972 136 G HN 0.628 nan 8.290 nan 0.000 0.557 137 L N -0.362 120.886 121.223 0.042 0.000 2.713 137 L HA 0.581 4.913 4.340 -0.013 0.000 0.223 137 L C 1.782 178.678 176.870 0.043 0.000 1.040 137 L CA 1.101 55.968 54.840 0.045 0.000 0.894 137 L CB 0.446 42.545 42.059 0.066 0.000 1.361 137 L HN 1.296 nan 8.230 nan 0.000 0.490 138 G N -1.443 107.390 108.800 0.054 0.000 2.825 138 G HA2 0.018 3.970 3.960 -0.013 0.000 0.100 138 G HA3 0.018 3.970 3.960 -0.013 0.000 0.100 138 G C -1.718 173.215 174.900 0.054 0.000 1.195 138 G CA -0.226 44.899 45.100 0.041 0.000 1.317 138 G HN -0.094 nan 8.290 nan 0.000 0.632 139 D N -0.061 120.370 120.400 0.051 0.000 2.462 139 D HA 0.350 4.982 4.640 -0.013 0.000 0.249 139 D C 0.376 176.728 176.300 0.088 0.000 1.117 139 D CA -0.713 53.323 54.000 0.060 0.000 0.900 139 D CB 1.178 41.991 40.800 0.022 0.000 1.039 139 D HN 0.294 nan 8.370 nan 0.000 0.516 140 Y N 4.249 124.567 120.300 0.030 0.000 2.207 140 Y HA 0.018 4.561 4.550 -0.012 0.000 0.287 140 Y C 0.007 175.961 175.900 0.090 0.000 1.156 140 Y CA 1.303 59.439 58.100 0.061 0.000 1.182 140 Y CB 0.390 38.892 38.460 0.072 0.000 0.979 140 Y HN 0.423 nan 8.280 nan 0.000 0.521 141 L N 1.145 122.395 121.223 0.045 0.000 2.588 141 L HA 0.333 4.665 4.340 -0.013 0.000 0.263 141 L C -1.573 175.260 176.870 -0.063 0.000 0.935 141 L CA -0.538 54.263 54.840 -0.066 0.000 0.891 141 L CB 1.714 43.751 42.059 -0.038 0.000 1.318 141 L HN 0.065 nan 8.230 nan 0.000 0.409 142 Q N 3.982 123.721 119.800 -0.103 0.000 2.337 142 Q HA 0.504 4.836 4.340 -0.013 0.000 0.270 142 Q C -1.973 173.904 176.000 -0.205 0.000 1.043 142 Q CA -0.847 54.896 55.803 -0.100 0.000 0.794 142 Q CB 2.557 31.300 28.738 0.009 0.000 1.281 142 Q HN 0.684 nan 8.270 nan 0.000 0.446 143 L N 5.992 127.070 121.223 -0.242 0.000 2.295 143 L HA 0.425 4.757 4.340 -0.013 0.000 0.281 143 L C -1.152 175.539 176.870 -0.297 0.000 1.018 143 L CA -0.176 54.463 54.840 -0.335 0.000 0.841 143 L CB 0.691 42.561 42.059 -0.315 0.000 1.218 143 L HN 0.656 nan 8.230 nan 0.000 0.424 144 H N 3.666 122.622 119.070 -0.189 0.000 2.621 144 H HA 0.537 5.084 4.556 -0.015 0.000 0.360 144 H C -0.980 174.258 175.328 -0.149 0.000 1.163 144 H CA -1.221 54.724 56.048 -0.173 0.000 1.194 144 H CB 1.729 31.420 29.762 -0.118 0.000 1.649 144 H HN 0.457 nan 8.280 nan 0.000 0.532 145 I N 2.090 122.684 120.570 0.041 0.000 2.321 145 I HA 0.074 4.236 4.170 -0.013 0.000 0.291 145 I C -0.653 175.521 176.117 0.095 0.000 0.998 145 I CA -0.042 61.284 61.300 0.043 0.000 1.227 145 I CB 1.144 39.151 38.000 0.012 0.000 1.368 145 I HN 0.594 nan 8.210 nan 0.000 0.466 146 D N 5.540 126.008 120.400 0.113 0.000 2.549 146 D HA 0.278 4.910 4.640 -0.013 0.000 0.251 146 D C -0.531 175.785 176.300 0.026 0.000 1.153 146 D CA -0.160 53.875 54.000 0.059 0.000 0.861 146 D CB 0.914 41.756 40.800 0.070 0.000 1.207 146 D HN 0.460 nan 8.370 nan 0.000 0.543 147 Q N 2.482 122.286 119.800 0.008 0.000 2.435 147 Q HA -0.279 4.053 4.340 -0.013 0.000 0.286 147 Q C 1.086 177.085 176.000 -0.002 0.000 1.229 147 Q CA 0.863 56.666 55.803 0.000 0.000 0.884 147 Q CB -1.548 27.185 28.738 -0.008 0.000 1.245 147 Q HN 0.984 nan 8.270 nan 0.000 0.488 148 G N -1.317 107.487 108.800 0.006 0.000 2.579 148 G HA2 -0.402 3.550 3.960 -0.013 0.000 0.222 148 G HA3 -0.402 3.550 3.960 -0.013 0.000 0.222 148 G C 0.319 175.205 174.900 -0.023 0.000 1.201 148 G CA 0.539 45.635 45.100 -0.006 0.000 0.710 148 G HN 1.096 nan 8.290 nan 0.000 0.516 149 T N 0.576 115.114 114.554 -0.028 0.000 2.926 149 T HA 0.509 4.851 4.350 -0.013 0.000 0.307 149 T C 0.590 175.284 174.700 -0.011 0.000 1.059 149 T CA 0.239 62.315 62.100 -0.040 0.000 1.122 149 T CB 1.471 70.313 68.868 -0.042 0.000 0.972 149 T HN 0.964 nan 8.240 nan 0.000 0.545 150 V N 3.219 123.119 119.914 -0.023 0.000 2.732 150 V HA 0.697 4.809 4.120 -0.013 0.000 0.297 150 V C 1.049 177.092 176.094 -0.085 0.000 1.060 150 V CA 0.185 62.461 62.300 -0.040 0.000 1.038 150 V CB 1.194 33.023 31.823 0.008 0.000 1.003 150 V HN 1.277 nan 8.190 nan 0.000 0.481 151 G N 2.716 111.363 108.800 -0.256 0.000 2.753 151 G HA2 0.592 4.544 3.960 -0.013 0.000 0.297 151 G HA3 0.592 4.544 3.960 -0.013 0.000 0.297 151 G C -1.768 172.658 174.900 -0.790 0.000 1.430 151 G CA -0.384 44.496 45.100 -0.367 0.000 1.040 151 G HN 0.554 nan 8.290 nan 0.000 0.530 152 V N 2.699 122.392 119.914 -0.368 0.000 2.487 152 V HA 0.521 4.633 4.120 -0.013 0.000 0.298 152 V C -0.148 175.922 176.094 -0.040 0.000 1.028 152 V CA -0.629 61.484 62.300 -0.310 0.000 0.860 152 V CB 1.397 33.011 31.823 -0.347 0.000 0.991 152 V HN 0.664 nan 8.190 nan 0.000 0.427 153 I N 5.811 126.376 120.570 -0.009 0.000 2.412 153 I HA 0.645 4.807 4.170 -0.013 0.000 0.296 153 I C -0.663 175.481 176.117 0.045 0.000 0.987 153 I CA -0.442 60.877 61.300 0.032 0.000 1.180 153 I CB 1.336 39.358 38.000 0.038 0.000 1.340 153 I HN 0.696 nan 8.210 nan 0.000 0.455 154 F N 3.153 123.017 119.950 -0.144 0.000 2.574 154 F HA 0.457 4.981 4.527 -0.005 0.000 0.313 154 F C -0.746 174.943 175.800 -0.185 0.000 1.130 154 F CA -0.944 56.924 58.000 -0.220 0.000 0.936 154 F CB 0.943 39.814 39.000 -0.215 0.000 1.219 154 F HN 0.398 nan 8.300 nan 0.000 0.445 155 N N 2.737 121.315 118.700 -0.203 0.000 2.458 155 N HA 0.508 5.240 4.740 -0.013 0.000 0.270 155 N C -1.329 174.120 175.510 -0.102 0.000 1.102 155 N CA -0.422 52.534 53.050 -0.157 0.000 0.967 155 N CB 1.492 39.957 38.487 -0.036 0.000 1.078 155 N HN 0.712 nan 8.380 nan 0.000 0.471 156 V N 1.197 121.056 119.914 -0.091 0.000 2.524 156 V HA 0.740 4.853 4.120 -0.013 0.000 0.297 156 V C 0.751 176.837 176.094 -0.014 0.000 1.035 156 V CA -0.077 62.204 62.300 -0.032 0.000 0.867 156 V CB 0.529 32.303 31.823 -0.081 0.000 1.004 156 V HN 0.987 nan 8.190 nan 0.000 0.426 157 G N 4.941 113.757 108.800 0.027 0.000 2.528 157 G HA2 -0.235 3.717 3.960 -0.013 0.000 0.262 157 G HA3 -0.235 3.717 3.960 -0.013 0.000 0.262 157 G C 0.750 175.667 174.900 0.028 0.000 1.200 157 G CA 0.923 46.044 45.100 0.035 0.000 0.951 157 G HN 2.141 nan 8.290 nan 0.000 0.566 158 T N -1.898 112.669 114.554 0.022 0.000 3.069 158 T HA 0.356 4.698 4.350 -0.013 0.000 0.252 158 T C 0.494 175.193 174.700 -0.002 0.000 1.053 158 T CA 1.199 63.307 62.100 0.014 0.000 0.964 158 T CB 0.416 69.293 68.868 0.016 0.000 1.005 158 T HN 0.644 nan 8.240 nan 0.000 0.532 159 D N 1.312 121.707 120.400 -0.009 0.000 2.229 159 D HA 0.363 4.995 4.640 -0.013 0.000 0.249 159 D C -1.352 174.900 176.300 -0.081 0.000 1.027 159 D CA -0.274 53.709 54.000 -0.030 0.000 0.923 159 D CB 1.868 42.664 40.800 -0.008 0.000 1.174 159 D HN 0.082 nan 8.370 nan 0.000 0.443 160 D N 1.554 121.889 120.400 -0.108 0.000 2.408 160 D HA 0.314 4.946 4.640 -0.013 0.000 0.243 160 D C -0.254 175.893 176.300 -0.256 0.000 1.075 160 D CA -0.485 53.400 54.000 -0.191 0.000 0.832 160 D CB 1.258 41.976 40.800 -0.135 0.000 1.162 160 D HN 0.172 nan 8.370 nan 0.000 0.515 161 I N 1.491 121.757 120.570 -0.508 0.000 2.385 161 I HA 0.346 4.508 4.170 -0.013 0.000 0.294 161 I C 0.562 176.386 176.117 -0.488 0.000 0.988 161 I CA -0.438 60.538 61.300 -0.540 0.000 1.265 161 I CB 1.234 38.767 38.000 -0.778 0.000 1.388 161 I HN 0.265 nan 8.210 nan 0.000 0.480 162 T N 6.872 121.337 114.554 -0.148 0.000 2.847 162 T HA 0.654 4.996 4.350 -0.013 0.000 0.291 162 T C -0.351 174.417 174.700 0.115 0.000 0.998 162 T CA -0.478 61.631 62.100 0.014 0.000 0.967 162 T CB 0.176 69.061 68.868 0.029 0.000 0.954 162 T HN 0.338 nan 8.240 nan 0.000 0.441 163 I N 3.454 124.154 120.570 0.217 0.000 2.713 163 I HA 0.611 4.773 4.170 -0.013 0.000 0.300 163 I C 0.200 176.379 176.117 0.104 0.000 1.009 163 I CA -0.762 60.651 61.300 0.189 0.000 1.305 163 I CB 0.905 39.057 38.000 0.254 0.000 1.430 163 I HN 0.489 nan 8.210 nan 0.000 0.546 164 D N 2.293 122.742 120.400 0.082 0.000 2.732 164 D HA 0.348 4.980 4.640 -0.013 0.000 0.229 164 D C -1.291 175.028 176.300 0.033 0.000 1.152 164 D CA -0.384 53.644 54.000 0.046 0.000 0.854 164 D CB 2.117 42.941 40.800 0.040 0.000 1.590 164 D HN 0.501 nan 8.370 nan 0.000 0.468 165 E N 3.085 123.287 120.200 0.003 0.000 3.132 165 E HA 0.339 4.681 4.350 -0.013 0.000 0.241 165 E C -2.274 174.266 176.600 -0.101 0.000 1.196 165 E CA -1.626 54.758 56.400 -0.026 0.000 0.869 165 E CB 1.435 31.142 29.700 0.013 0.000 1.387 165 E HN 0.144 nan 8.360 nan 0.000 0.393 166 P HA 0.123 nan 4.420 nan 0.000 0.255 166 P C 0.011 177.155 177.300 -0.261 0.000 1.248 166 P CA 0.168 63.180 63.100 -0.146 0.000 0.807 166 P CB 0.517 32.160 31.700 -0.095 0.000 1.150 167 N N 0.241 118.669 118.700 -0.454 0.000 2.325 167 N HA 0.090 4.822 4.740 -0.013 0.000 0.182 167 N C 0.559 175.501 175.510 -0.947 0.000 1.088 167 N CA 0.157 52.721 53.050 -0.810 0.000 0.879 167 N CB 0.477 38.143 38.487 -1.369 0.000 0.983 167 N HN 0.086 nan 8.380 nan 0.000 0.471 168 A N 1.338 123.767 122.820 -0.650 0.000 2.394 168 A HA 0.380 4.692 4.320 -0.013 0.000 0.333 168 A C -0.132 177.332 177.584 -0.201 0.000 1.397 168 A CA -0.597 51.209 52.037 -0.385 0.000 0.884 168 A CB -0.088 18.795 19.000 -0.196 0.000 1.147 168 A HN 0.164 nan 8.150 nan 0.000 0.505 169 I N 3.499 123.988 120.570 -0.136 0.000 2.587 169 I HA 0.146 4.308 4.170 -0.013 0.000 0.284 169 I C 0.482 176.502 176.117 -0.162 0.000 1.134 169 I CA 0.771 62.014 61.300 -0.095 0.000 1.410 169 I CB 0.901 38.884 38.000 -0.028 0.000 1.392 169 I HN 0.308 nan 8.210 nan 0.000 0.545 170 V N 5.416 125.186 119.914 -0.240 0.000 3.484 170 V HA 0.073 4.185 4.120 -0.013 0.000 0.252 170 V C 1.533 177.522 176.094 -0.175 0.000 1.282 170 V CA 0.828 62.791 62.300 -0.562 0.000 1.104 170 V CB 0.601 32.200 31.823 -0.373 0.000 0.868 170 V HN 0.841 nan 8.190 nan 0.000 0.457 171 S N 1.819 117.510 115.700 -0.015 0.000 2.840 171 S HA -0.042 4.420 4.470 -0.013 0.000 0.235 171 S C 1.235 175.897 174.600 0.104 0.000 0.968 171 S CA 0.621 58.862 58.200 0.068 0.000 1.026 171 S CB -0.442 62.798 63.200 0.067 0.000 0.788 171 S HN 0.830 nan 8.310 nan 0.000 0.487 172 D N 0.635 121.112 120.400 0.129 0.000 2.349 172 D HA 0.126 4.758 4.640 -0.013 0.000 0.224 172 D C 1.393 177.784 176.300 0.151 0.000 1.029 172 D CA 0.661 54.753 54.000 0.154 0.000 0.879 172 D CB -0.562 40.337 40.800 0.165 0.000 0.906 172 D HN 0.364 nan 8.370 nan 0.000 0.528 173 G N 0.020 108.860 108.800 0.067 0.000 2.205 173 G HA2 -0.322 3.630 3.960 -0.013 0.000 0.261 173 G HA3 -0.322 3.630 3.960 -0.013 0.000 0.261 173 G C 0.368 175.260 174.900 -0.014 0.000 0.980 173 G CA 0.371 45.397 45.100 -0.123 0.000 0.632 173 G HN 0.491 nan 8.290 nan 0.000 0.533 174 K N -0.840 119.592 120.400 0.054 0.000 2.117 174 K HA 0.520 4.832 4.320 -0.013 0.000 0.240 174 K C -0.163 176.377 176.600 -0.099 0.000 1.031 174 K CA -0.853 55.420 56.287 -0.023 0.000 0.909 174 K CB 0.704 33.153 32.500 -0.085 0.000 1.097 174 K HN 0.124 nan 8.250 nan 0.000 0.492 175 Y N 1.694 121.817 120.300 -0.294 0.000 2.335 175 Y HA 0.094 4.637 4.550 -0.012 0.000 0.331 175 Y C -0.283 175.259 175.900 -0.596 0.000 1.094 175 Y CA 0.232 58.149 58.100 -0.305 0.000 1.253 175 Y CB 0.528 38.886 38.460 -0.171 0.000 1.203 175 Y HN 0.432 nan 8.280 nan 0.000 0.508 176 H N 3.982 122.519 119.070 -0.889 0.000 2.821 176 H HA 0.530 5.078 4.556 -0.013 0.000 0.373 176 H C -1.348 173.472 175.328 -0.848 0.000 1.165 176 H CA -0.894 54.710 56.048 -0.740 0.000 1.154 176 H CB 2.049 31.345 29.762 -0.777 0.000 1.765 176 H HN 0.399 nan 8.280 nan 0.000 0.549 177 V N 3.189 122.965 119.914 -0.229 0.000 2.376 177 V HA 0.175 4.287 4.120 -0.013 0.000 0.287 177 V C 0.136 176.270 176.094 0.065 0.000 1.015 177 V CA -0.817 61.443 62.300 -0.067 0.000 0.834 177 V CB 1.538 33.400 31.823 0.066 0.000 1.001 177 V HN 0.542 nan 8.190 nan 0.000 0.428 178 V N 3.213 123.221 119.914 0.156 0.000 2.532 178 V HA 0.766 4.878 4.120 -0.013 0.000 0.295 178 V C -0.281 175.919 176.094 0.176 0.000 1.041 178 V CA -0.740 61.676 62.300 0.193 0.000 0.926 178 V CB 1.655 33.629 31.823 0.252 0.000 0.992 178 V HN 0.867 nan 8.190 nan 0.000 0.457 179 R N 3.604 124.202 120.500 0.163 0.000 2.502 179 R HA 0.535 4.867 4.340 -0.013 0.000 0.298 179 R C -2.018 174.383 176.300 0.169 0.000 1.018 179 R CA -0.510 55.683 56.100 0.154 0.000 0.899 179 R CB 1.836 32.199 30.300 0.105 0.000 1.181 179 R HN 0.884 nan 8.270 nan 0.000 0.444 180 F N 3.346 123.307 119.950 0.019 0.000 2.495 180 F HA 0.578 5.094 4.527 -0.017 0.000 0.327 180 F C -0.565 175.202 175.800 -0.055 0.000 1.103 180 F CA -0.178 57.805 58.000 -0.030 0.000 0.949 180 F CB 1.811 40.785 39.000 -0.045 0.000 1.142 180 F HN 0.493 nan 8.300 nan 0.000 0.457 181 T N 3.689 117.634 114.554 -1.015 0.000 2.907 181 T HA 0.649 4.991 4.350 -0.013 0.000 0.290 181 T C -1.169 172.735 174.700 -1.326 0.000 1.066 181 T CA -1.079 60.480 62.100 -0.903 0.000 1.012 181 T CB 2.072 70.690 68.868 -0.417 0.000 1.184 181 T HN 0.780 nan 8.240 nan 0.000 0.522 182 R N 0.233 120.289 120.500 -0.741 0.000 2.515 182 R HA 0.455 4.787 4.340 -0.013 0.000 0.278 182 R C -0.936 175.204 176.300 -0.267 0.000 1.107 182 R CA -0.397 55.374 56.100 -0.548 0.000 0.945 182 R CB 2.173 32.215 30.300 -0.430 0.000 1.219 182 R HN 0.775 nan 8.270 nan 0.000 0.434 183 S N 1.673 117.260 115.700 -0.188 0.000 2.562 183 S HA 0.280 4.742 4.470 -0.013 0.000 0.246 183 S C 0.749 175.309 174.600 -0.067 0.000 1.056 183 S CA 0.494 58.631 58.200 -0.107 0.000 1.042 183 S CB 0.003 63.154 63.200 -0.082 0.000 0.822 183 S HN 0.956 nan 8.310 nan 0.000 0.465 184 G N -0.140 108.618 108.800 -0.069 0.000 2.141 184 G HA2 -0.061 3.891 3.960 -0.013 0.000 0.231 184 G HA3 -0.061 3.891 3.960 -0.013 0.000 0.231 184 G C 0.828 175.639 174.900 -0.147 0.000 0.984 184 G CA 0.141 45.204 45.100 -0.061 0.000 0.660 184 G HN 1.527 nan 8.290 nan 0.000 0.525 185 G N -1.152 107.577 108.800 -0.119 0.000 3.033 185 G HA2 -0.066 3.886 3.960 -0.013 0.000 0.208 185 G HA3 -0.066 3.886 3.960 -0.013 0.000 0.208 185 G C -0.170 174.742 174.900 0.020 0.000 1.006 185 G CA 0.307 45.258 45.100 -0.248 0.000 0.808 185 G HN 0.929 nan 8.290 nan 0.000 0.499 186 N N 1.749 120.467 118.700 0.029 0.000 2.462 186 N HA 0.658 5.390 4.740 -0.013 0.000 0.242 186 N C 0.101 175.585 175.510 -0.043 0.000 1.010 186 N CA 0.672 53.763 53.050 0.067 0.000 0.939 186 N CB 1.675 40.196 38.487 0.057 0.000 1.127 186 N HN 0.660 nan 8.380 nan 0.000 0.509 187 A N 1.619 124.433 122.820 -0.010 0.000 2.306 187 A HA 0.791 5.103 4.320 -0.013 0.000 0.330 187 A C -0.175 177.323 177.584 -0.144 0.000 1.146 187 A CA -0.454 51.463 52.037 -0.200 0.000 0.827 187 A CB 0.861 19.775 19.000 -0.143 0.000 1.178 187 A HN 0.423 nan 8.150 nan 0.000 0.490 188 T N 1.837 116.217 114.554 -0.291 0.000 2.890 188 T HA 0.474 4.816 4.350 -0.013 0.000 0.295 188 T C -1.205 173.423 174.700 -0.120 0.000 0.993 188 T CA -0.123 61.882 62.100 -0.158 0.000 0.979 188 T CB 0.721 69.495 68.868 -0.157 0.000 0.967 188 T HN 0.581 nan 8.240 nan 0.000 0.441 189 L N 3.891 125.140 121.223 0.042 0.000 2.313 189 L HA 0.633 4.965 4.340 -0.013 0.000 0.283 189 L C -0.521 176.416 176.870 0.111 0.000 1.013 189 L CA -0.179 54.741 54.840 0.134 0.000 0.816 189 L CB 1.604 43.777 42.059 0.190 0.000 1.236 189 L HN 0.609 nan 8.230 nan 0.000 0.419 190 Q N 3.893 123.762 119.800 0.116 0.000 2.310 190 Q HA 0.628 4.960 4.340 -0.013 0.000 0.270 190 Q C -1.894 174.194 176.000 0.146 0.000 1.025 190 Q CA -0.727 55.151 55.803 0.125 0.000 0.772 190 Q CB 2.138 30.929 28.738 0.089 0.000 1.253 190 Q HN 0.589 nan 8.270 nan 0.000 0.450 191 V N 5.066 125.087 119.914 0.179 0.000 2.357 191 V HA 0.248 4.360 4.120 -0.013 0.000 0.284 191 V C 0.022 176.257 176.094 0.235 0.000 1.018 191 V CA -0.440 61.969 62.300 0.182 0.000 0.841 191 V CB 1.253 33.166 31.823 0.150 0.000 0.991 191 V HN 1.014 nan 8.190 nan 0.000 0.437 192 D N 3.731 124.238 120.400 0.179 0.000 3.927 192 D HA -0.251 4.381 4.640 -0.013 0.000 0.142 192 D C 0.918 177.286 176.300 0.113 0.000 0.830 192 D CA 1.901 55.997 54.000 0.160 0.000 1.091 192 D CB -0.812 40.126 40.800 0.230 0.000 0.495 192 D HN 0.640 nan 8.370 nan 0.000 0.489 193 S N -0.107 115.630 115.700 0.062 0.000 2.560 193 S HA 0.346 4.808 4.470 -0.013 0.000 0.227 193 S C -0.844 173.577 174.600 -0.298 0.000 1.280 193 S CA -0.416 57.716 58.200 -0.114 0.000 1.260 193 S CB -0.331 62.749 63.200 -0.199 0.000 1.002 193 S HN 0.242 nan 8.310 nan 0.000 0.509 194 W N 3.115 124.435 121.300 0.034 0.000 2.423 194 W HA 0.330 4.982 4.660 -0.014 0.000 0.286 194 W C -2.877 173.660 176.519 0.031 0.000 1.001 194 W CA -2.037 55.326 57.345 0.031 0.000 1.643 194 W CB 0.892 30.372 29.460 0.033 0.000 1.593 194 W HN 0.094 nan 8.180 nan 0.000 0.403 195 P HA 0.258 nan 4.420 nan 0.000 0.276 195 P C -0.533 176.849 177.300 0.136 0.000 1.230 195 P CA 0.181 63.355 63.100 0.122 0.000 0.776 195 P CB 2.337 34.071 31.700 0.058 0.000 0.888 196 V N 3.699 123.680 119.914 0.112 0.000 2.841 196 V HA 0.439 4.551 4.120 -0.013 0.000 0.310 196 V C -0.483 175.654 176.094 0.072 0.000 1.090 196 V CA -0.558 61.802 62.300 0.100 0.000 0.930 196 V CB 2.120 34.008 31.823 0.110 0.000 1.014 196 V HN 0.765 nan 8.190 nan 0.000 0.425 197 N N 2.139 120.877 118.700 0.063 0.000 2.260 197 N HA 0.574 5.306 4.740 -0.013 0.000 0.293 197 N C -1.402 174.150 175.510 0.070 0.000 1.058 197 N CA -0.899 52.181 53.050 0.050 0.000 0.824 197 N CB 2.221 40.720 38.487 0.020 0.000 1.551 197 N HN 0.541 nan 8.380 nan 0.000 0.475 198 E N 1.284 121.539 120.200 0.093 0.000 2.145 198 E HA 0.276 4.618 4.350 -0.013 0.000 0.262 198 E C -0.713 175.967 176.600 0.133 0.000 0.883 198 E CA -0.721 55.750 56.400 0.118 0.000 0.748 198 E CB 1.702 31.497 29.700 0.157 0.000 1.140 198 E HN 0.390 nan 8.360 nan 0.000 0.417 199 R N 2.313 122.879 120.500 0.109 0.000 2.347 199 R HA 0.108 4.440 4.340 -0.013 0.000 0.304 199 R C -0.174 176.231 176.300 0.174 0.000 1.072 199 R CA -0.349 55.825 56.100 0.123 0.000 0.980 199 R CB 0.647 30.994 30.300 0.078 0.000 0.986 199 R HN 0.550 nan 8.270 nan 0.000 0.448 200 Y N 5.027 125.363 120.300 0.060 0.000 2.721 200 Y HA 0.009 4.557 4.550 -0.003 0.000 0.329 200 Y C -1.622 174.299 175.900 0.035 0.000 1.211 200 Y CA -1.581 56.553 58.100 0.056 0.000 1.512 200 Y CB 0.505 39.004 38.460 0.065 0.000 1.249 200 Y HN 0.435 nan 8.280 nan 0.000 0.549 201 P HA 0.046 nan 4.420 nan 0.000 0.265 201 P C -1.231 175.829 177.300 -0.400 0.000 1.193 201 P CA -0.102 62.834 63.100 -0.273 0.000 0.765 201 P CB 0.700 32.256 31.700 -0.239 0.000 0.823 202 A N 2.871 125.572 122.820 -0.199 0.000 2.541 202 A HA 0.505 4.817 4.320 -0.013 0.000 0.293 202 A C 0.810 178.300 177.584 -0.158 0.000 1.307 202 A CA 0.964 52.913 52.037 -0.146 0.000 0.978 202 A CB -1.270 17.690 19.000 -0.065 0.000 1.111 202 A HN 0.694 nan 8.150 nan 0.000 0.535 211 S N 1.473 117.040 115.700 -0.220 0.000 2.317 211 S HA 0.328 4.790 4.470 -0.013 0.000 0.144 211 S C -1.442 172.951 174.600 -0.344 0.000 1.660 211 S CA -0.442 57.618 58.200 -0.233 0.000 1.273 211 S CB 0.299 63.420 63.200 -0.131 0.000 1.330 211 S HN 0.283 nan 8.310 nan 0.000 0.395 212 Q N 1.767 121.309 119.800 -0.430 0.000 2.293 212 Q HA 0.465 4.797 4.340 -0.013 0.000 0.263 212 Q C 0.995 176.916 176.000 -0.133 0.000 1.002 212 Q CA 0.095 55.682 55.803 -0.360 0.000 0.910 212 Q CB 1.346 29.874 28.738 -0.350 0.000 1.185 212 Q HN 0.676 nan 8.270 nan 0.000 0.401 213 A N 2.574 125.442 122.820 0.079 0.000 1.963 213 A HA 0.562 4.874 4.320 -0.013 0.000 0.207 213 A C 0.447 178.260 177.584 0.383 0.000 1.243 213 A CA 0.904 53.050 52.037 0.182 0.000 0.728 213 A CB 0.548 19.591 19.000 0.072 0.000 0.895 213 A HN 0.697 nan 8.150 nan 0.000 0.467 214 A N -0.925 122.086 122.820 0.319 0.000 2.604 214 A HA 0.644 4.956 4.320 -0.013 0.000 0.295 214 A C -1.418 176.208 177.584 0.070 0.000 1.067 214 A CA -0.506 51.630 52.037 0.165 0.000 0.683 214 A CB 0.511 19.535 19.000 0.041 0.000 1.281 214 A HN 0.296 nan 8.150 nan 0.000 0.407 215 I N 1.098 121.620 120.570 -0.081 0.000 2.354 215 I HA 0.389 4.551 4.170 -0.013 0.000 0.292 215 I C -0.000 176.052 176.117 -0.108 0.000 0.989 215 I CA -0.348 60.866 61.300 -0.144 0.000 1.188 215 I CB 1.765 39.611 38.000 -0.258 0.000 1.342 215 I HN 0.486 nan 8.210 nan 0.000 0.457 216 K N 6.731 127.069 120.400 -0.104 0.000 2.206 216 K HA 0.678 4.990 4.320 -0.013 0.000 0.264 216 K C -1.040 175.488 176.600 -0.120 0.000 0.967 216 K CA -0.601 55.635 56.287 -0.085 0.000 0.844 216 K CB 2.107 34.570 32.500 -0.062 0.000 1.099 216 K HN 0.467 nan 8.250 nan 0.000 0.441 217 I N 2.161 122.678 120.570 -0.089 0.000 2.406 217 I HA 0.368 4.530 4.170 -0.013 0.000 0.290 217 I C 0.694 176.739 176.117 -0.120 0.000 0.999 217 I CA -0.124 61.091 61.300 -0.141 0.000 1.124 217 I CB 1.632 39.599 38.000 -0.055 0.000 1.289 217 I HN 0.867 nan 8.210 nan 0.000 0.441 218 G N 3.935 112.488 108.800 -0.412 0.000 2.598 218 G HA2 0.272 4.224 3.960 -0.013 0.000 0.244 218 G HA3 0.272 4.224 3.960 -0.013 0.000 0.244 218 G C 0.184 175.032 174.900 -0.087 0.000 1.302 218 G CA -0.033 44.845 45.100 -0.370 0.000 0.903 218 G HN 1.620 nan 8.290 nan 0.000 0.575 219 G N -1.491 107.345 108.800 0.059 0.000 2.246 219 G HA2 0.444 4.396 3.960 -0.013 0.000 0.196 219 G HA3 0.444 4.396 3.960 -0.013 0.000 0.196 219 G C -0.414 174.523 174.900 0.062 0.000 1.180 219 G CA 0.682 45.815 45.100 0.054 0.000 1.291 219 G HN 1.592 nan 8.290 nan 0.000 0.508 220 R N 0.259 120.775 120.500 0.027 0.000 2.673 220 R HA 0.635 4.967 4.340 -0.013 0.000 0.281 220 R C -2.042 174.262 176.300 0.006 0.000 0.991 220 R CA -0.657 55.457 56.100 0.024 0.000 0.896 220 R CB 2.337 32.647 30.300 0.015 0.000 1.201 220 R HN 0.434 nan 8.270 nan 0.000 0.457 221 D N 1.748 122.153 120.400 0.008 0.000 2.473 221 D HA 0.206 4.838 4.640 -0.013 0.000 0.253 221 D C -0.493 175.799 176.300 -0.013 0.000 1.233 221 D CA -0.177 53.817 54.000 -0.009 0.000 0.908 221 D CB 0.972 41.769 40.800 -0.005 0.000 1.170 221 D HN 0.629 nan 8.370 nan 0.000 0.558 222 Q N 1.637 121.424 119.800 -0.022 0.000 2.324 222 Q HA -0.255 4.077 4.340 -0.013 0.000 0.200 222 Q C 1.046 177.038 176.000 -0.012 0.000 0.645 222 Q CA 1.278 57.069 55.803 -0.021 0.000 1.377 222 Q CB -1.473 27.251 28.738 -0.023 0.000 1.486 222 Q HN 0.777 nan 8.270 nan 0.000 0.796 223 G N -0.427 108.370 108.800 -0.006 0.000 2.421 223 G HA2 -0.214 3.738 3.960 -0.013 0.000 0.188 223 G HA3 -0.214 3.738 3.960 -0.013 0.000 0.188 223 G C -0.077 174.826 174.900 0.005 0.000 1.001 223 G CA -0.208 44.891 45.100 -0.001 0.000 0.693 223 G HN 0.109 nan 8.290 nan 0.000 0.479 224 R N 1.859 122.363 120.500 0.006 0.000 2.248 224 R HA 0.414 4.746 4.340 -0.013 0.000 0.328 224 R C -2.422 173.895 176.300 0.029 0.000 1.067 224 R CA -1.491 54.615 56.100 0.010 0.000 0.924 224 R CB 0.770 31.073 30.300 0.004 0.000 1.013 224 R HN 0.161 nan 8.270 nan 0.000 0.454 225 P HA -0.121 nan 4.420 nan 0.000 0.269 225 P C -0.630 176.731 177.300 0.102 0.000 1.217 225 P CA -0.081 63.066 63.100 0.077 0.000 0.783 225 P CB 0.388 32.129 31.700 0.069 0.000 0.898 226 F N 2.388 122.334 119.950 -0.008 0.000 2.467 226 F HA 0.150 4.669 4.527 -0.013 0.000 0.362 226 F C 0.150 175.971 175.800 0.037 0.000 1.090 226 F CA 0.362 58.333 58.000 -0.049 0.000 1.202 226 F CB 0.266 39.146 39.000 -0.200 0.000 1.113 226 F HN 0.215 nan 8.300 nan 0.000 0.541 227 Q N 5.470 124.871 119.800 -0.665 0.000 2.339 227 Q HA 0.634 4.966 4.340 -0.013 0.000 0.268 227 Q C -0.123 175.428 176.000 -0.747 0.000 1.027 227 Q CA -0.623 54.893 55.803 -0.477 0.000 0.759 227 Q CB 1.790 30.419 28.738 -0.181 0.000 1.244 227 Q HN 1.039 nan 8.270 nan 0.000 0.464 228 G N 1.733 110.180 108.800 -0.588 0.000 2.360 228 G HA2 0.163 4.115 3.960 -0.013 0.000 0.276 228 G HA3 0.163 4.115 3.960 -0.013 0.000 0.276 228 G C -1.958 173.037 174.900 0.158 0.000 1.256 228 G CA -0.706 44.198 45.100 -0.328 0.000 0.890 228 G HN 0.508 nan 8.290 nan 0.000 0.486 229 Q N -1.291 118.714 119.800 0.341 0.000 2.423 229 Q HA 0.813 5.145 4.340 -0.013 0.000 0.278 229 Q C -1.665 174.644 176.000 0.515 0.000 1.097 229 Q CA -1.061 55.032 55.803 0.483 0.000 0.809 229 Q CB 2.948 31.884 28.738 0.330 0.000 1.391 229 Q HN 0.722 nan 8.270 nan 0.000 0.428 230 V N 1.500 121.720 119.914 0.511 0.000 2.760 230 V HA 0.445 4.557 4.120 -0.013 0.000 0.309 230 V C -0.049 176.268 176.094 0.372 0.000 1.077 230 V CA 0.189 62.716 62.300 0.379 0.000 0.910 230 V CB 1.846 33.803 31.823 0.224 0.000 1.008 230 V HN 1.069 nan 8.190 nan 0.000 0.424 231 S N 1.884 117.772 115.700 0.314 0.000 2.692 231 S HA 0.219 4.681 4.470 -0.013 0.000 0.269 231 S C 0.975 175.663 174.600 0.147 0.000 1.080 231 S CA 0.568 58.921 58.200 0.255 0.000 1.058 231 S CB 0.821 64.188 63.200 0.278 0.000 0.982 231 S HN 1.144 nan 8.310 nan 0.000 0.534 232 G N 2.078 110.956 108.800 0.131 0.000 4.804 232 G HA2 0.551 4.503 3.960 -0.013 0.000 0.310 232 G HA3 0.551 4.503 3.960 -0.013 0.000 0.310 232 G C -0.684 174.038 174.900 -0.297 0.000 1.389 232 G CA -0.363 44.732 45.100 -0.009 0.000 1.106 232 G HN 0.384 nan 8.290 nan 0.000 0.595 233 L N 1.218 122.200 121.223 -0.401 0.000 2.313 233 L HA 0.602 4.934 4.340 -0.013 0.000 0.282 233 L C -1.349 175.162 176.870 -0.598 0.000 1.092 233 L CA -0.891 53.750 54.840 -0.331 0.000 0.831 233 L CB 0.046 42.011 42.059 -0.156 0.000 1.159 233 L HN 0.260 nan 8.230 nan 0.000 0.442 234 Y N 5.379 125.741 120.300 0.103 0.000 2.344 234 Y HA 0.272 4.814 4.550 -0.014 0.000 0.328 234 Y C -1.209 174.783 175.900 0.153 0.000 1.067 234 Y CA -0.718 57.438 58.100 0.094 0.000 1.247 234 Y CB 0.789 39.291 38.460 0.069 0.000 1.113 234 Y HN 0.475 nan 8.280 nan 0.000 0.465 235 Y N 4.595 124.972 120.300 0.129 0.000 2.491 235 Y HA 0.378 4.919 4.550 -0.015 0.000 0.334 235 Y C 0.098 176.094 175.900 0.159 0.000 0.969 235 Y CA -1.057 57.124 58.100 0.136 0.000 1.241 235 Y CB 0.317 38.840 38.460 0.105 0.000 1.105 235 Y HN 0.711 nan 8.280 nan 0.000 0.503 236 N N 4.106 122.696 118.700 -0.182 0.000 2.758 236 N HA -0.188 4.545 4.740 -0.013 0.000 0.248 236 N C 0.930 176.446 175.510 0.009 0.000 1.076 236 N CA 1.426 54.401 53.050 -0.125 0.000 0.696 236 N CB -1.325 37.061 38.487 -0.167 0.000 0.979 236 N HN 1.204 nan 8.380 nan 0.000 0.550 237 G N -2.017 106.814 108.800 0.050 0.000 2.184 237 G HA2 -0.335 3.617 3.960 -0.013 0.000 0.264 237 G HA3 -0.335 3.617 3.960 -0.013 0.000 0.264 237 G C -0.028 174.940 174.900 0.113 0.000 0.975 237 G CA 0.453 45.590 45.100 0.062 0.000 0.642 237 G HN 0.467 nan 8.290 nan 0.000 0.536 238 L N 1.010 122.308 121.223 0.125 0.000 2.278 238 L HA 0.532 4.864 4.340 -0.013 0.000 0.287 238 L C 0.717 177.633 176.870 0.076 0.000 1.072 238 L CA -0.205 54.666 54.840 0.052 0.000 0.819 238 L CB 0.765 42.803 42.059 -0.035 0.000 1.176 238 L HN 0.161 nan 8.230 nan 0.000 0.435 239 K N 4.354 124.798 120.400 0.073 0.000 2.307 239 K HA 0.124 4.436 4.320 -0.013 0.000 0.240 239 K C 1.168 177.733 176.600 -0.058 0.000 1.214 239 K CA -0.236 56.101 56.287 0.083 0.000 1.149 239 K CB 0.268 32.868 32.500 0.166 0.000 1.668 239 K HN 0.523 nan 8.250 nan 0.000 0.314 240 V N 1.069 120.902 119.914 -0.135 0.000 2.287 240 V HA -0.307 3.805 4.120 -0.013 0.000 0.248 240 V C 2.058 178.111 176.094 -0.069 0.000 1.053 240 V CA 1.662 63.861 62.300 -0.168 0.000 1.027 240 V CB -0.521 31.188 31.823 -0.190 0.000 0.646 240 V HN 0.655 nan 8.190 nan 0.000 0.447 241 L N -0.006 121.193 121.223 -0.039 0.000 2.046 241 L HA -0.164 4.168 4.340 -0.013 0.000 0.208 241 L C 2.821 179.784 176.870 0.156 0.000 1.077 241 L CA 1.602 56.501 54.840 0.098 0.000 0.747 241 L CB -0.951 41.206 42.059 0.162 0.000 0.896 241 L HN 0.395 nan 8.230 nan 0.000 0.432 242 A N 0.542 123.408 122.820 0.076 0.000 1.865 242 A HA -0.212 4.100 4.320 -0.013 0.000 0.217 242 A C 2.258 179.888 177.584 0.076 0.000 1.191 242 A CA 1.587 53.670 52.037 0.078 0.000 0.623 242 A CB -0.829 18.211 19.000 0.067 0.000 0.826 242 A HN 0.346 nan 8.150 nan 0.000 0.444 243 L N -0.770 120.483 121.223 0.050 0.000 2.043 243 L HA -0.274 4.058 4.340 -0.013 0.000 0.212 243 L C 3.128 180.043 176.870 0.074 0.000 1.075 243 L CA 1.268 56.143 54.840 0.057 0.000 0.752 243 L CB -0.632 41.451 42.059 0.039 0.000 0.891 243 L HN 0.470 nan 8.230 nan 0.000 0.432 244 A N -0.056 122.806 122.820 0.070 0.000 1.883 244 A HA -0.215 4.097 4.320 -0.013 0.000 0.217 244 A C 2.500 180.173 177.584 0.148 0.000 1.186 244 A CA 1.931 54.005 52.037 0.062 0.000 0.624 244 A CB -0.781 18.186 19.000 -0.055 0.000 0.822 244 A HN 0.429 nan 8.150 nan 0.000 0.444 245 A N -0.571 122.377 122.820 0.214 0.000 2.015 245 A HA -0.100 4.212 4.320 -0.013 0.000 0.219 245 A C 1.798 179.434 177.584 0.086 0.000 1.163 245 A CA 1.556 53.692 52.037 0.165 0.000 0.646 245 A CB -0.403 18.659 19.000 0.105 0.000 0.806 245 A HN 0.624 nan 8.150 nan 0.000 0.448 246 E N -0.388 119.857 120.200 0.075 0.000 2.482 246 E HA 0.069 4.411 4.350 -0.013 0.000 0.196 246 E C 0.225 176.852 176.600 0.046 0.000 1.047 246 E CA 0.446 56.878 56.400 0.053 0.000 0.869 246 E CB 0.005 29.737 29.700 0.053 0.000 0.836 246 E HN 0.445 nan 8.360 nan 0.000 0.520 247 S N 1.118 116.848 115.700 0.049 0.000 3.490 247 S HA -0.197 4.265 4.470 -0.013 0.000 0.301 247 S C 0.034 174.651 174.600 0.029 0.000 1.233 247 S CA 0.784 59.005 58.200 0.034 0.000 0.914 247 S CB -1.455 61.760 63.200 0.025 0.000 1.047 247 S HN 0.605 nan 8.310 nan 0.000 0.602 248 D N 1.714 122.140 120.400 0.043 0.000 2.581 248 D HA -0.007 4.625 4.640 -0.013 0.000 0.238 248 D C -0.926 175.385 176.300 0.018 0.000 1.145 248 D CA -0.740 53.289 54.000 0.049 0.000 0.866 248 D CB 0.788 41.645 40.800 0.095 0.000 1.151 248 D HN 0.116 nan 8.370 nan 0.000 0.500 249 P HA -0.146 nan 4.420 nan 0.000 0.215 249 P C 0.835 178.087 177.300 -0.080 0.000 1.157 249 P CA 0.906 63.987 63.100 -0.030 0.000 0.874 249 P CB 0.161 31.847 31.700 -0.023 0.000 0.790 250 N N -0.831 117.792 118.700 -0.130 0.000 2.635 250 N HA -0.046 4.686 4.740 -0.013 0.000 0.191 250 N C -0.104 175.192 175.510 -0.356 0.000 1.155 250 N CA 0.562 53.416 53.050 -0.328 0.000 0.927 250 N CB -0.422 37.714 38.487 -0.585 0.000 0.976 250 N HN 0.091 nan 8.380 nan 0.000 0.448 251 V N 1.602 121.437 119.914 -0.132 0.000 2.347 251 V HA 0.270 4.382 4.120 -0.013 0.000 0.280 251 V C 0.576 176.627 176.094 -0.071 0.000 1.021 251 V CA -0.686 61.577 62.300 -0.061 0.000 0.847 251 V CB 1.526 33.365 31.823 0.026 0.000 0.990 251 V HN -0.018 nan 8.190 nan 0.000 0.444 252 R N 2.540 122.991 120.500 -0.083 0.000 2.457 252 R HA 0.734 5.066 4.340 -0.013 0.000 0.284 252 R C -0.472 175.786 176.300 -0.071 0.000 1.024 252 R CA -0.359 55.700 56.100 -0.068 0.000 1.025 252 R CB 1.590 31.852 30.300 -0.064 0.000 1.063 252 R HN 0.717 nan 8.270 nan 0.000 0.493 253 T N 1.442 115.957 114.554 -0.065 0.000 2.916 253 T HA 0.367 4.709 4.350 -0.013 0.000 0.298 253 T C -1.189 173.476 174.700 -0.058 0.000 1.031 253 T CA -0.808 61.241 62.100 -0.084 0.000 0.993 253 T CB 1.974 70.791 68.868 -0.085 0.000 1.045 253 T HN 0.536 nan 8.240 nan 0.000 0.454 254 E N 0.884 121.049 120.200 -0.058 0.000 2.354 254 E HA 0.519 4.862 4.350 -0.013 0.000 0.283 254 E C -0.071 176.527 176.600 -0.004 0.000 0.938 254 E CA -0.177 56.210 56.400 -0.022 0.000 0.777 254 E CB 1.569 31.267 29.700 -0.005 0.000 1.222 254 E HN 1.041 nan 8.360 nan 0.000 0.423 255 G N 2.954 111.769 108.800 0.026 0.000 2.451 255 G HA2 -0.194 3.758 3.960 -0.013 0.000 0.208 255 G HA3 -0.194 3.758 3.960 -0.013 0.000 0.208 255 G C -0.914 174.046 174.900 0.101 0.000 1.248 255 G CA -0.567 44.593 45.100 0.101 0.000 0.989 255 G HN 0.647 nan 8.290 nan 0.000 0.559 256 H N 0.581 119.646 119.070 -0.008 0.000 2.882 256 H HA 0.482 5.030 4.556 -0.013 0.000 0.258 256 H C -0.208 175.095 175.328 -0.043 0.000 1.579 256 H CA 0.019 56.062 56.048 -0.008 0.000 1.340 256 H CB -0.028 29.745 29.762 0.019 0.000 1.645 256 H HN 0.242 nan 8.280 nan 0.000 0.541 257 L N 3.254 124.464 121.223 -0.021 0.000 2.349 257 L HA 0.400 4.732 4.340 -0.013 0.000 0.278 257 L C 0.087 176.970 176.870 0.023 0.000 0.996 257 L CA -0.504 54.305 54.840 -0.053 0.000 0.825 257 L CB 2.234 44.208 42.059 -0.142 0.000 1.243 257 L HN 0.334 nan 8.230 nan 0.000 0.412 258 R N 3.211 123.735 120.500 0.040 0.000 2.387 258 R HA 0.492 4.824 4.340 -0.013 0.000 0.314 258 R C -1.146 175.099 176.300 -0.091 0.000 0.958 258 R CA -0.890 55.209 56.100 -0.002 0.000 0.846 258 R CB 1.494 31.793 30.300 -0.001 0.000 1.147 258 R HN 0.452 nan 8.270 nan 0.000 0.447 259 L N 5.993 127.100 121.223 -0.193 0.000 2.325 259 L HA 0.291 4.623 4.340 -0.013 0.000 0.284 259 L C -1.058 175.651 176.870 -0.268 0.000 1.089 259 L CA 0.278 54.847 54.840 -0.451 0.000 0.836 259 L CB 1.037 42.877 42.059 -0.365 0.000 1.184 259 L HN 0.429 nan 8.230 nan 0.000 0.444 260 V N 0.000 119.754 119.914 -0.266 0.000 2.409 260 V HA 0.000 4.112 4.120 -0.013 0.000 0.244 260 V CA 0.000 62.218 62.300 -0.136 0.000 1.235 260 V CB 0.000 31.785 31.823 -0.063 0.000 1.184 260 V HN 0.000 nan 8.190 nan 0.000 0.556