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 3lw5_1_3 DATA FIRST_RESID 84 DATA SEQUENCE SDPEGTGGFI EPRWLAYGEV INGRFAMLGA VGXXXXXXLG KVGLIPQETA DATA SEQUENCE LAWFQTGVIX XXXXYNYWAD NYTLFVLEMA LMGFAEHRRF QDWAKPGSMG DATA SEQUENCE KQYFLGLEKG FGGSGNPAYP GGPFFNPLGF GKDEKXXXXX KLKEVKNGRL DATA SEQUENCE AMLAILGYFI QGLVTGVGPY QN 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 84 S HA 0.000 nan 4.470 nan 0.000 0.327 84 S C 0.000 174.605 174.600 0.008 0.000 1.055 84 S CA 0.000 58.204 58.200 0.007 0.000 1.107 84 S CB 0.000 63.204 63.200 0.007 0.000 0.593 85 D N 2.974 123.379 120.400 0.008 0.000 2.488 85 D HA 0.324 4.964 4.640 0.000 0.000 0.238 85 D C -1.991 174.314 176.300 0.009 0.000 1.138 85 D CA -0.015 53.990 54.000 0.008 0.000 0.873 85 D CB 0.109 40.914 40.800 0.008 0.000 1.183 85 D HN 0.125 nan 8.370 nan 0.000 0.458 86 P HA 0.115 nan 4.420 nan 0.000 0.268 86 P C -0.788 176.520 177.300 0.012 0.000 1.208 86 P CA -0.098 63.008 63.100 0.010 0.000 0.777 86 P CB 0.464 32.169 31.700 0.008 0.000 0.875 87 E N 0.092 120.301 120.200 0.016 0.000 2.210 87 E HA 0.665 5.016 4.350 0.000 0.000 0.266 87 E C -0.362 176.250 176.600 0.020 0.000 0.883 87 E CA -1.136 55.274 56.400 0.017 0.000 0.761 87 E CB 1.697 31.407 29.700 0.017 0.000 1.156 87 E HN 0.406 nan 8.360 nan 0.000 0.412 88 G N 2.129 110.938 108.800 0.015 0.000 4.370 88 G HA2 0.197 4.157 3.960 0.000 0.000 0.295 88 G HA3 0.197 4.157 3.960 0.000 0.000 0.295 88 G C -0.116 174.788 174.900 0.007 0.000 1.312 88 G CA -0.546 44.563 45.100 0.014 0.000 0.845 88 G HN 0.585 nan 8.290 nan 0.000 0.531 89 T N -0.627 113.927 114.554 0.001 0.000 2.908 89 T HA 0.466 4.816 4.350 0.000 0.000 0.301 89 T C 0.694 175.390 174.700 -0.007 0.000 1.019 89 T CA 0.392 62.493 62.100 0.001 0.000 1.152 89 T CB 1.610 70.477 68.868 -0.002 0.000 0.966 89 T HN 0.656 nan 8.240 nan 0.000 0.540 90 G N 1.615 110.415 108.800 0.001 0.000 2.478 90 G HA2 0.635 4.595 3.960 0.000 0.000 0.317 90 G HA3 0.635 4.595 3.960 0.000 0.000 0.317 90 G C -0.164 174.728 174.900 -0.013 0.000 1.259 90 G CA -0.804 44.286 45.100 -0.016 0.000 0.933 90 G HN 1.091 nan 8.290 nan 0.000 0.478 91 G N 1.514 110.231 108.800 -0.138 0.000 2.487 91 G HA2 0.552 4.513 3.960 0.000 0.000 0.314 91 G HA3 0.552 4.513 3.960 0.000 0.000 0.314 91 G C 0.767 175.264 174.900 -0.672 0.000 1.267 91 G CA -0.267 44.697 45.100 -0.227 0.000 0.937 91 G HN 1.045 nan 8.290 nan 0.000 0.481 92 F N 1.605 121.573 119.950 0.030 0.000 2.276 92 F HA -0.344 4.183 4.527 0.000 0.000 0.458 92 F C 0.759 176.567 175.800 0.013 0.000 0.712 92 F CA 1.485 59.496 58.000 0.018 0.000 1.367 92 F CB -1.059 37.949 39.000 0.014 0.000 1.259 92 F HN 0.500 nan 8.300 nan 0.000 0.264 93 I N 0.949 121.366 120.570 -0.255 0.000 2.668 93 I HA 0.299 4.469 4.170 0.000 0.000 0.276 93 I C 1.107 177.079 176.117 -0.240 0.000 1.139 93 I CA -0.364 60.823 61.300 -0.189 0.000 1.133 93 I CB 0.651 38.567 38.000 -0.140 0.000 1.327 93 I HN 0.242 nan 8.210 nan 0.000 0.520 94 E N 6.775 126.879 120.200 -0.161 0.000 2.017 94 E HA 0.023 4.373 4.350 0.000 0.000 0.193 94 E C -1.754 174.858 176.600 0.019 0.000 0.997 94 E CA 1.284 57.667 56.400 -0.029 0.000 0.804 94 E CB -1.300 28.381 29.700 -0.031 0.000 0.757 94 E HN 0.334 nan 8.360 nan 0.000 0.448 95 P HA 0.019 nan 4.420 nan 0.000 0.268 95 P C -0.448 176.784 177.300 -0.113 0.000 1.204 95 P CA 1.465 64.537 63.100 -0.048 0.000 0.768 95 P CB 0.631 32.298 31.700 -0.055 0.000 0.842 96 R N 0.857 121.261 120.500 -0.160 0.000 3.426 96 R HA -0.227 4.113 4.340 0.000 0.000 0.478 96 R C 0.812 176.930 176.300 -0.304 0.000 0.673 96 R CA 1.227 57.055 56.100 -0.453 0.000 1.455 96 R CB -2.654 27.258 30.300 -0.647 0.000 2.122 96 R HN 0.434 nan 8.270 nan 0.000 0.418 97 W N 1.412 122.621 121.300 -0.152 0.000 2.354 97 W HA -0.095 4.565 4.660 0.000 0.000 0.315 97 W C 2.567 179.054 176.519 -0.053 0.000 1.206 97 W CA 1.229 58.549 57.345 -0.041 0.000 1.290 97 W CB -0.305 29.123 29.460 -0.052 0.000 1.152 97 W HN 0.211 nan 8.180 nan 0.000 0.489 98 L N 1.058 122.401 121.223 0.201 0.000 1.989 98 L HA -0.171 4.169 4.340 0.000 0.000 0.211 98 L C 2.420 179.320 176.870 0.050 0.000 1.071 98 L CA 2.644 57.545 54.840 0.102 0.000 0.749 98 L CB -1.337 40.750 42.059 0.047 0.000 0.890 98 L HN 0.000 nan 8.230 nan 0.000 0.431 99 A N -1.151 121.608 122.820 -0.102 0.000 1.892 99 A HA -0.277 4.043 4.320 0.000 0.000 0.218 99 A C 2.108 179.623 177.584 -0.115 0.000 1.188 99 A CA 2.090 54.014 52.037 -0.190 0.000 0.631 99 A CB -1.307 17.451 19.000 -0.404 0.000 0.822 99 A HN 0.588 nan 8.150 nan 0.000 0.447 100 Y N 0.416 120.764 120.300 0.079 0.000 2.483 100 Y HA -0.041 4.509 4.550 0.000 0.000 0.291 100 Y C 2.577 178.528 175.900 0.085 0.000 1.143 100 Y CA 0.253 58.394 58.100 0.069 0.000 1.289 100 Y CB -1.142 37.350 38.460 0.053 0.000 0.983 100 Y HN 0.314 nan 8.280 nan 0.000 0.556 101 G N -0.561 108.355 108.800 0.195 0.000 2.404 101 G HA2 -0.158 3.802 3.960 0.000 0.000 0.213 101 G HA3 -0.158 3.802 3.960 0.000 0.000 0.213 101 G C 1.565 176.516 174.900 0.084 0.000 1.189 101 G CA 0.410 45.588 45.100 0.131 0.000 0.796 101 G HN 0.326 nan 8.290 nan 0.000 0.532 102 E N 0.013 120.250 120.200 0.061 0.000 2.171 102 E HA -0.130 4.220 4.350 0.000 0.000 0.197 102 E C 2.708 179.343 176.600 0.059 0.000 0.997 102 E CA 0.968 57.397 56.400 0.048 0.000 0.810 102 E CB -0.071 29.647 29.700 0.030 0.000 0.738 102 E HN 0.290 nan 8.360 nan 0.000 0.467 103 V N 0.840 120.801 119.914 0.078 0.000 2.343 103 V HA -0.267 3.853 4.120 0.000 0.000 0.247 103 V C 2.150 178.302 176.094 0.097 0.000 1.051 103 V CA 1.438 63.797 62.300 0.098 0.000 1.036 103 V CB -0.316 31.596 31.823 0.150 0.000 0.654 103 V HN 0.204 nan 8.190 nan 0.000 0.451 104 I N 0.778 121.401 120.570 0.087 0.000 2.142 104 I HA -0.234 3.936 4.170 0.000 0.000 0.240 104 I C 2.181 178.331 176.117 0.056 0.000 1.078 104 I CA 2.006 63.338 61.300 0.052 0.000 1.343 104 I CB -0.768 37.235 38.000 0.004 0.000 1.046 104 I HN 0.327 nan 8.210 nan 0.000 0.405 105 N N 0.752 119.479 118.700 0.045 0.000 2.069 105 N HA -0.157 4.583 4.740 0.000 0.000 0.191 105 N C 1.994 177.553 175.510 0.081 0.000 1.031 105 N CA 1.634 54.715 53.050 0.051 0.000 0.852 105 N CB -0.794 37.714 38.487 0.036 0.000 1.018 105 N HN 0.444 nan 8.380 nan 0.000 0.423 106 G N 0.345 109.187 108.800 0.070 0.000 2.442 106 G HA2 -0.268 3.692 3.960 0.000 0.000 0.219 106 G HA3 -0.268 3.692 3.960 0.000 0.000 0.219 106 G C 1.728 176.673 174.900 0.075 0.000 1.141 106 G CA 0.728 45.865 45.100 0.061 0.000 0.763 106 G HN 0.180 nan 8.290 nan 0.000 0.554 107 R N -0.754 119.810 120.500 0.107 0.000 2.066 107 R HA 0.118 4.458 4.340 0.000 0.000 0.232 107 R C 2.208 178.635 176.300 0.212 0.000 1.131 107 R CA 0.752 56.935 56.100 0.138 0.000 0.955 107 R CB -0.623 29.767 30.300 0.150 0.000 0.851 107 R HN 0.323 nan 8.270 nan 0.000 0.432 108 F N 0.390 120.332 119.950 -0.014 0.000 2.365 108 F HA 0.033 4.560 4.527 0.000 0.000 0.300 108 F C 2.092 177.875 175.800 -0.028 0.000 1.090 108 F CA 0.665 58.650 58.000 -0.024 0.000 1.408 108 F CB -0.491 38.492 39.000 -0.029 0.000 1.060 108 F HN 0.064 nan 8.300 nan 0.000 0.534 109 A N -0.682 122.199 122.820 0.102 0.000 1.969 109 A HA -0.205 4.115 4.320 0.000 0.000 0.218 109 A C 2.294 179.861 177.584 -0.028 0.000 1.169 109 A CA 1.394 53.442 52.037 0.019 0.000 0.635 109 A CB -0.694 18.322 19.000 0.026 0.000 0.810 109 A HN 0.370 nan 8.150 nan 0.000 0.445 110 M N -1.193 118.394 119.600 -0.021 0.000 2.213 110 M HA 0.006 4.486 4.480 0.000 0.000 0.263 110 M C 1.384 177.609 176.300 -0.124 0.000 1.062 110 M CA 1.468 56.730 55.300 -0.062 0.000 1.105 110 M CB -0.517 32.060 32.600 -0.039 0.000 1.385 110 M HN 0.610 nan 8.290 nan 0.000 0.417 111 L N -1.232 119.886 121.223 -0.175 0.000 6.402 111 L HA -0.374 3.966 4.340 0.000 0.000 0.053 111 L C 1.194 177.915 176.870 -0.247 0.000 1.852 111 L CA 1.918 56.604 54.840 -0.256 0.000 1.743 111 L CB -1.692 40.310 42.059 -0.094 0.000 2.654 111 L HN 0.383 nan 8.230 nan 0.000 1.008 112 G N -0.850 107.851 108.800 -0.165 0.000 2.626 112 G HA2 -0.218 3.742 3.960 0.000 0.000 0.224 112 G HA3 -0.218 3.742 3.960 0.000 0.000 0.224 112 G C 1.367 176.193 174.900 -0.124 0.000 1.095 112 G CA 2.091 47.118 45.100 -0.121 0.000 0.738 112 G HN 1.291 nan 8.290 nan 0.000 0.600 113 A N 0.294 123.035 122.820 -0.131 0.000 1.897 113 A HA 0.328 4.648 4.320 0.000 0.000 0.215 113 A C 2.836 180.315 177.584 -0.174 0.000 1.181 113 A CA 2.234 54.184 52.037 -0.146 0.000 0.620 113 A CB -0.827 18.088 19.000 -0.142 0.000 0.821 113 A HN 1.015 nan 8.150 nan 0.000 0.443 114 V N -0.752 119.036 119.914 -0.210 0.000 2.332 114 V HA 0.261 4.381 4.120 0.000 0.000 0.248 114 V C 1.462 177.419 176.094 -0.229 0.000 1.055 114 V CA 2.310 64.462 62.300 -0.246 0.000 1.038 114 V CB -1.036 30.544 31.823 -0.405 0.000 0.651 114 V HN 0.732 nan 8.190 nan 0.000 0.450 123 G N 1.177 109.979 108.800 0.004 0.000 3.042 123 G HA2 0.046 4.006 3.960 0.000 0.000 0.212 123 G HA3 0.046 4.006 3.960 0.000 0.000 0.212 123 G C 0.448 175.348 174.900 -0.001 0.000 1.166 123 G CA 0.329 45.422 45.100 -0.012 0.000 0.767 123 G HN 0.267 nan 8.290 nan 0.000 0.546 124 K N -0.292 120.121 120.400 0.021 0.000 2.507 124 K HA 0.472 4.792 4.320 0.000 0.000 0.252 124 K C 0.228 176.864 176.600 0.059 0.000 0.943 124 K CA -0.691 55.614 56.287 0.029 0.000 0.808 124 K CB 2.314 34.828 32.500 0.024 0.000 1.142 124 K HN -0.188 nan 8.250 nan 0.000 0.426 125 V N 2.408 122.353 119.914 0.052 0.000 2.720 125 V HA -0.083 4.037 4.120 0.000 0.000 0.256 125 V C 1.222 177.369 176.094 0.089 0.000 1.082 125 V CA 1.729 64.067 62.300 0.064 0.000 1.101 125 V CB -0.474 31.377 31.823 0.047 0.000 0.693 125 V HN 0.885 nan 8.190 nan 0.000 0.479 126 G N -0.341 108.516 108.800 0.095 0.000 2.353 126 G HA2 0.606 4.566 3.960 0.000 0.000 0.284 126 G HA3 0.606 4.566 3.960 0.000 0.000 0.284 126 G C -0.555 174.405 174.900 0.099 0.000 1.172 126 G CA 0.485 45.631 45.100 0.078 0.000 0.854 126 G HN 1.379 nan 8.290 nan 0.000 0.485 127 L N 0.265 121.534 121.223 0.076 0.000 0.610 127 L HA 0.423 4.763 4.340 0.000 0.000 0.357 127 L C 1.444 178.368 176.870 0.090 0.000 1.004 127 L CA -0.306 54.585 54.840 0.084 0.000 1.222 127 L CB -1.945 40.183 42.059 0.114 0.000 0.146 127 L HN 2.903 nan 8.230 nan 0.000 0.122 128 I N 0.069 120.680 120.570 0.069 0.000 6.390 128 I HA 0.232 4.402 4.170 0.000 0.000 0.126 128 I C -0.393 175.770 176.117 0.076 0.000 1.533 128 I CA 1.403 62.744 61.300 0.068 0.000 2.474 128 I CB -1.553 36.487 38.000 0.068 0.000 2.913 128 I HN 2.227 nan 8.210 nan 0.000 0.284 129 P HA 0.473 nan 4.420 nan 0.000 0.205 129 P C -0.173 177.179 177.300 0.086 0.000 1.856 129 P CA -0.243 62.915 63.100 0.096 0.000 1.096 129 P CB 0.466 32.212 31.700 0.078 0.000 1.829 130 Q N 0.609 120.453 119.800 0.073 0.000 2.327 130 Q HA 0.274 4.614 4.340 0.000 0.000 0.254 130 Q C 1.768 177.834 176.000 0.109 0.000 0.952 130 Q CA 0.213 56.057 55.803 0.068 0.000 0.884 130 Q CB 0.985 29.740 28.738 0.028 0.000 1.224 130 Q HN 0.394 nan 8.270 nan 0.000 0.422 131 E N 1.515 121.799 120.200 0.140 0.000 2.204 131 E HA -0.203 4.148 4.350 0.000 0.000 0.195 131 E C 1.798 178.367 176.600 -0.053 0.000 0.990 131 E CA 1.751 58.180 56.400 0.049 0.000 0.821 131 E CB -0.777 28.613 29.700 -0.516 0.000 0.750 131 E HN 0.801 nan 8.360 nan 0.000 0.477 132 T N -0.511 114.017 114.554 -0.043 0.000 2.680 132 T HA -0.190 4.160 4.350 0.000 0.000 0.268 132 T C 2.143 176.678 174.700 -0.275 0.000 1.033 132 T CA 2.956 64.981 62.100 -0.125 0.000 1.152 132 T CB -0.526 68.308 68.868 -0.057 0.000 0.859 132 T HN 0.630 nan 8.240 nan 0.000 0.452 133 A N 0.125 122.842 122.820 -0.173 0.000 1.935 133 A HA 0.407 4.727 4.320 0.000 0.000 0.214 133 A C 0.486 177.970 177.584 -0.166 0.000 1.178 133 A CA 0.531 52.460 52.037 -0.181 0.000 0.640 133 A CB 0.007 18.951 19.000 -0.093 0.000 0.825 133 A HN 0.503 nan 8.150 nan 0.000 0.447 134 L N -0.860 120.316 121.223 -0.079 0.000 2.356 134 L HA 0.722 5.062 4.340 0.000 0.000 0.277 134 L C 0.224 177.154 176.870 0.101 0.000 0.996 134 L CA -0.442 54.405 54.840 0.012 0.000 0.822 134 L CB 1.337 43.410 42.059 0.022 0.000 1.256 134 L HN 0.142 nan 8.230 nan 0.000 0.413 135 A N 2.565 125.470 122.820 0.141 0.000 2.304 135 A HA 0.405 4.725 4.320 0.000 0.000 0.271 135 A C -0.364 177.365 177.584 0.242 0.000 1.091 135 A CA -0.542 51.620 52.037 0.208 0.000 0.812 135 A CB 0.413 19.532 19.000 0.198 0.000 1.056 135 A HN 0.864 nan 8.150 nan 0.000 0.489 136 W N 3.511 124.891 121.300 0.134 0.000 2.257 136 W HA 0.078 4.738 4.660 0.000 0.000 0.337 136 W C -0.057 176.516 176.519 0.090 0.000 1.321 136 W CA -0.289 57.155 57.345 0.165 0.000 1.267 136 W CB -0.156 29.357 29.460 0.088 0.000 1.187 136 W HN 0.785 nan 8.180 nan 0.000 0.565 137 F N 1.785 121.212 119.950 -0.872 0.000 2.141 137 F HA -0.330 4.197 4.527 0.000 0.000 0.300 137 F C 2.416 178.064 175.800 -0.254 0.000 1.079 137 F CA 1.785 59.562 58.000 -0.371 0.000 1.264 137 F CB -0.525 38.252 39.000 -0.372 0.000 1.011 137 F HN 0.422 nan 8.300 nan 0.000 0.487 138 Q N -0.144 119.525 119.800 -0.218 0.000 2.280 138 Q HA 0.089 4.429 4.340 0.000 0.000 0.228 138 Q C 0.628 176.603 176.000 -0.040 0.000 0.857 138 Q CA 0.682 56.429 55.803 -0.092 0.000 0.939 138 Q CB 0.487 29.169 28.738 -0.093 0.000 1.114 138 Q HN 0.390 nan 8.270 nan 0.000 0.514 139 T N -0.726 113.799 114.554 -0.047 0.000 13.670 139 T HA -0.357 3.993 4.350 0.000 0.000 0.415 139 T C 1.074 175.833 174.700 0.099 0.000 1.443 139 T CA 2.030 64.211 62.100 0.134 0.000 2.307 139 T CB -1.641 67.346 68.868 0.198 0.000 2.689 139 T HN 0.652 nan 8.240 nan 0.000 0.291 140 G N 0.619 109.486 108.800 0.112 0.000 2.723 140 G HA2 -0.398 3.562 3.960 0.000 0.000 0.356 140 G HA3 -0.398 3.562 3.960 0.000 0.000 0.356 140 G C 1.503 176.431 174.900 0.046 0.000 1.164 140 G CA 2.949 48.103 45.100 0.090 0.000 0.939 140 G HN 2.239 nan 8.290 nan 0.000 0.570 141 V N 0.059 119.996 119.914 0.039 0.000 2.252 141 V HA -0.109 4.011 4.120 0.000 0.000 0.255 141 V C 1.827 177.944 176.094 0.038 0.000 1.071 141 V CA 3.067 65.393 62.300 0.044 0.000 1.050 141 V CB -1.277 30.563 31.823 0.027 0.000 0.654 141 V HN 1.432 nan 8.190 nan 0.000 0.448 149 N N 4.740 123.383 118.700 -0.095 0.000 2.697 149 N HA 0.179 4.919 4.740 0.000 0.000 0.253 149 N C -1.875 173.762 175.510 0.212 0.000 1.604 149 N CA -0.202 52.896 53.050 0.080 0.000 0.772 149 N CB 0.905 39.432 38.487 0.067 0.000 1.267 149 N HN 0.563 nan 8.380 nan 0.000 0.510 150 Y N -0.015 120.298 120.300 0.022 0.000 2.764 150 Y HA 0.209 4.760 4.550 0.000 0.000 0.331 150 Y C 0.323 176.363 175.900 0.233 0.000 1.280 150 Y CA -1.336 56.906 58.100 0.237 0.000 1.065 150 Y CB 0.020 38.848 38.460 0.613 0.000 1.319 150 Y HN 0.116 nan 8.280 nan 0.000 0.453 151 W N 1.259 121.892 121.300 -1.113 0.000 2.108 151 W HA -0.317 4.343 4.660 0.000 0.000 0.338 151 W C 0.814 177.077 176.519 -0.426 0.000 1.436 151 W CA 2.049 58.889 57.345 -0.841 0.000 1.546 151 W CB -2.432 26.320 29.460 -1.179 0.000 1.054 151 W HN 1.447 nan 8.180 nan 0.000 0.494 152 A N 1.763 124.521 122.820 -0.104 0.000 1.495 152 A HA -0.238 4.082 4.320 0.000 0.000 0.189 152 A C 1.090 178.573 177.584 -0.168 0.000 1.244 152 A CA 1.041 53.005 52.037 -0.122 0.000 0.636 152 A CB -1.263 17.769 19.000 0.053 0.000 1.124 152 A HN 0.593 nan 8.150 nan 0.000 0.176 153 D N 2.638 122.892 120.400 -0.243 0.000 2.097 153 D HA -0.171 4.469 4.640 0.000 0.000 0.197 153 D C 1.450 177.902 176.300 0.253 0.000 0.984 153 D CA 1.508 55.505 54.000 -0.006 0.000 0.826 153 D CB -0.162 40.622 40.800 -0.026 0.000 0.973 153 D HN 0.728 nan 8.370 nan 0.000 0.460 154 N N 0.815 119.514 118.700 -0.002 0.000 2.205 154 N HA -0.194 4.546 4.740 0.000 0.000 0.186 154 N C 0.683 175.474 175.510 -1.197 0.000 1.015 154 N CA 1.228 54.018 53.050 -0.433 0.000 0.862 154 N CB -0.305 38.083 38.487 -0.164 0.000 0.986 154 N HN 0.569 nan 8.380 nan 0.000 0.429 155 Y N -4.322 115.832 120.300 -0.242 0.000 4.936 155 Y HA -0.310 4.240 4.550 0.000 0.000 0.266 155 Y C 0.884 176.412 175.900 -0.620 0.000 0.909 155 Y CA 0.532 58.395 58.100 -0.395 0.000 1.828 155 Y CB -2.601 35.694 38.460 -0.274 0.000 1.283 155 Y HN -0.034 nan 8.280 nan 0.000 0.511 156 T N 0.078 114.173 114.554 -0.766 0.000 8.547 156 T HA -0.327 4.023 4.350 0.000 0.000 0.354 156 T C 1.174 175.531 174.700 -0.571 0.000 1.814 156 T CA 1.535 63.325 62.100 -0.517 0.000 2.663 156 T CB -1.079 67.658 68.868 -0.219 0.000 2.776 156 T HN 0.650 nan 8.240 nan 0.000 1.256 157 L N -0.203 120.484 121.223 -0.894 0.000 2.127 157 L HA 0.011 4.351 4.340 0.000 0.000 0.211 157 L C 0.817 177.653 176.870 -0.057 0.000 1.089 157 L CA 0.984 55.631 54.840 -0.322 0.000 0.757 157 L CB -0.342 41.671 42.059 -0.076 0.000 0.899 157 L HN 0.369 nan 8.230 nan 0.000 0.434 158 F N -1.172 118.757 119.950 -0.035 0.000 2.494 158 F HA 0.169 4.696 4.527 0.000 0.000 0.351 158 F C 0.925 176.703 175.800 -0.037 0.000 1.205 158 F CA -0.725 57.247 58.000 -0.047 0.000 1.125 158 F CB -0.829 38.124 39.000 -0.079 0.000 1.268 158 F HN -0.318 nan 8.300 nan 0.000 0.593 159 V N 4.848 124.765 119.914 0.005 0.000 2.492 159 V HA -0.111 4.009 4.120 0.000 0.000 0.241 159 V C 2.240 178.384 176.094 0.085 0.000 1.041 159 V CA 0.917 63.258 62.300 0.069 0.000 1.057 159 V CB -0.094 31.743 31.823 0.023 0.000 0.711 159 V HN 0.733 nan 8.190 nan 0.000 0.468 160 L N 1.606 122.857 121.223 0.047 0.000 2.285 160 L HA -0.325 4.015 4.340 0.000 0.000 0.224 160 L C 2.313 179.222 176.870 0.066 0.000 1.096 160 L CA 3.255 58.122 54.840 0.045 0.000 0.820 160 L CB -0.891 41.193 42.059 0.042 0.000 0.899 160 L HN 0.771 nan 8.230 nan 0.000 0.448 161 E N -0.656 119.635 120.200 0.151 0.000 2.072 161 E HA -0.292 4.058 4.350 0.000 0.000 0.191 161 E C 2.171 178.795 176.600 0.040 0.000 0.985 161 E CA 2.229 58.684 56.400 0.092 0.000 0.801 161 E CB -0.721 29.028 29.700 0.082 0.000 0.750 161 E HN 0.653 nan 8.360 nan 0.000 0.452 162 M N 0.124 119.758 119.600 0.058 0.000 2.086 162 M HA -0.134 4.346 4.480 0.000 0.000 0.261 162 M C 2.237 178.535 176.300 -0.003 0.000 1.067 162 M CA 2.194 57.507 55.300 0.020 0.000 1.116 162 M CB -0.299 32.315 32.600 0.024 0.000 1.348 162 M HN 0.284 nan 8.290 nan 0.000 0.407 163 A N 0.943 123.761 122.820 -0.004 0.000 1.892 163 A HA -0.212 4.108 4.320 0.000 0.000 0.218 163 A C 1.947 179.504 177.584 -0.044 0.000 1.188 163 A CA 2.147 54.170 52.037 -0.024 0.000 0.631 163 A CB -1.200 17.779 19.000 -0.034 0.000 0.822 163 A HN 0.707 nan 8.150 nan 0.000 0.447 164 L N -3.195 117.990 121.223 -0.063 0.000 2.046 164 L HA -0.039 4.301 4.340 0.000 0.000 0.208 164 L C 2.124 178.973 176.870 -0.036 0.000 1.077 164 L CA 2.072 56.845 54.840 -0.112 0.000 0.747 164 L CB -1.004 40.995 42.059 -0.099 0.000 0.896 164 L HN 0.152 nan 8.230 nan 0.000 0.432 165 M N 1.137 120.729 119.600 -0.013 0.000 2.630 165 M HA 0.160 4.640 4.480 0.000 0.000 0.254 165 M C 2.060 178.368 176.300 0.014 0.000 1.092 165 M CA 0.833 56.139 55.300 0.009 0.000 1.087 165 M CB -1.543 31.048 32.600 -0.014 0.000 1.453 165 M HN 0.449 nan 8.290 nan 0.000 0.509 166 G N -0.984 107.815 108.800 -0.001 0.000 2.422 166 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 166 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 166 G C 1.432 176.306 174.900 -0.044 0.000 1.146 166 G CA 0.406 45.454 45.100 -0.087 0.000 0.769 166 G HN 0.333 nan 8.290 nan 0.000 0.547 167 F N 2.126 122.000 119.950 -0.128 0.000 2.069 167 F HA -0.068 4.459 4.527 0.000 0.000 0.298 167 F C 2.999 178.764 175.800 -0.058 0.000 1.113 167 F CA 0.803 58.754 58.000 -0.082 0.000 1.214 167 F CB -0.727 38.249 39.000 -0.040 0.000 0.978 167 F HN 0.253 nan 8.300 nan 0.000 0.474 168 A N -0.517 122.383 122.820 0.134 0.000 1.883 168 A HA -0.295 4.025 4.320 0.000 0.000 0.217 168 A C 2.209 179.807 177.584 0.023 0.000 1.186 168 A CA 1.993 54.070 52.037 0.067 0.000 0.624 168 A CB -1.116 17.919 19.000 0.058 0.000 0.822 168 A HN 0.481 nan 8.150 nan 0.000 0.444 169 E N -0.716 119.471 120.200 -0.022 0.000 2.049 169 E HA -0.282 4.068 4.350 0.000 0.000 0.198 169 E C 1.773 178.427 176.600 0.089 0.000 1.007 169 E CA 1.767 58.166 56.400 -0.001 0.000 0.809 169 E CB -0.311 29.332 29.700 -0.095 0.000 0.749 169 E HN 0.874 nan 8.360 nan 0.000 0.450 170 H N -0.996 117.995 119.070 -0.131 0.000 2.495 170 H HA 0.010 4.566 4.556 0.000 0.000 0.287 170 H C 2.288 177.464 175.328 -0.252 0.000 1.033 170 H CA 0.413 56.274 56.048 -0.313 0.000 1.307 170 H CB 0.116 29.640 29.762 -0.397 0.000 1.401 170 H HN 0.063 nan 8.280 nan 0.000 0.555 171 R N 1.718 122.200 120.500 -0.030 0.000 2.062 171 R HA -0.070 4.270 4.340 0.000 0.000 0.229 171 R C 2.026 178.421 176.300 0.157 0.000 1.128 171 R CA 0.896 57.007 56.100 0.017 0.000 0.960 171 R CB 0.049 30.337 30.300 -0.019 0.000 0.855 171 R HN 0.293 nan 8.270 nan 0.000 0.432 172 R N -0.019 120.580 120.500 0.165 0.000 2.091 172 R HA -0.172 4.168 4.340 0.000 0.000 0.238 172 R C 2.278 178.761 176.300 0.305 0.000 1.136 172 R CA 1.748 57.977 56.100 0.216 0.000 0.959 172 R CB -0.614 29.747 30.300 0.100 0.000 0.856 172 R HN 0.277 nan 8.270 nan 0.000 0.437 173 F N 2.183 122.173 119.950 0.067 0.000 2.134 173 F HA -0.187 4.340 4.527 0.000 0.000 0.299 173 F C 2.270 178.102 175.800 0.053 0.000 1.097 173 F CA 1.764 59.786 58.000 0.037 0.000 1.264 173 F CB -0.993 38.004 39.000 -0.005 0.000 1.001 173 F HN -0.032 nan 8.300 nan 0.000 0.479 174 Q N 0.370 120.687 119.800 0.862 0.000 2.046 174 Q HA -0.192 4.148 4.340 0.000 0.000 0.200 174 Q C 1.821 177.967 176.000 0.243 0.000 0.975 174 Q CA 2.209 58.289 55.803 0.462 0.000 0.836 174 Q CB -0.527 28.364 28.738 0.255 0.000 0.896 174 Q HN 0.452 nan 8.270 nan 0.000 0.428 175 D N -0.444 120.103 120.400 0.245 0.000 2.133 175 D HA -0.186 4.454 4.640 0.000 0.000 0.195 175 D C 0.747 177.109 176.300 0.102 0.000 0.997 175 D CA 1.542 55.621 54.000 0.132 0.000 0.840 175 D CB -0.135 40.771 40.800 0.176 0.000 0.947 175 D HN 0.456 nan 8.370 nan 0.000 0.452 176 W N 0.910 122.220 121.300 0.016 0.000 3.077 176 W HA 0.307 4.967 4.660 0.000 0.000 0.245 176 W C 2.116 178.612 176.519 -0.038 0.000 1.316 176 W CA 0.283 57.619 57.345 -0.015 0.000 1.537 176 W CB -0.617 28.830 29.460 -0.022 0.000 1.131 176 W HN -0.040 nan 8.180 nan 0.000 0.695 177 A N 0.259 123.136 122.820 0.096 0.000 1.927 177 A HA -0.228 4.093 4.320 0.000 0.000 0.220 177 A C 1.795 179.381 177.584 0.002 0.000 1.185 177 A CA 2.652 54.701 52.037 0.021 0.000 0.639 177 A CB -0.275 18.736 19.000 0.018 0.000 0.820 177 A HN 0.339 nan 8.150 nan 0.000 0.451 178 K N -4.153 116.228 120.400 -0.031 0.000 8.044 178 K HA -0.087 4.233 4.320 0.000 0.000 0.221 178 K C -2.237 174.278 176.600 -0.142 0.000 1.549 178 K CA 0.405 56.633 56.287 -0.098 0.000 1.032 178 K CB -1.452 31.030 32.500 -0.030 0.000 0.381 178 K HN 0.260 nan 8.250 nan 0.000 0.461 179 P HA 0.055 nan 4.420 nan 0.000 0.259 179 P C -0.495 176.732 177.300 -0.123 0.000 1.163 179 P CA 0.919 63.965 63.100 -0.091 0.000 0.760 179 P CB 0.439 32.106 31.700 -0.055 0.000 0.762 180 G N 1.770 110.482 108.800 -0.147 0.000 2.377 180 G HA2 0.241 4.201 3.960 0.000 0.000 0.316 180 G HA3 0.241 4.201 3.960 0.000 0.000 0.316 180 G C 0.960 175.783 174.900 -0.128 0.000 1.115 180 G CA -0.329 44.656 45.100 -0.192 0.000 0.952 180 G HN 0.367 nan 8.290 nan 0.000 0.441 181 S N 2.763 118.395 115.700 -0.114 0.000 2.423 181 S HA -0.166 4.304 4.470 0.000 0.000 0.231 181 S C 2.633 177.183 174.600 -0.084 0.000 1.014 181 S CA 1.468 59.621 58.200 -0.078 0.000 0.965 181 S CB -0.286 62.873 63.200 -0.067 0.000 0.785 181 S HN 0.797 nan 8.310 nan 0.000 0.495 182 M N 1.173 120.691 119.600 -0.137 0.000 2.073 182 M HA -0.020 4.460 4.480 0.000 0.000 0.258 182 M C 1.242 177.503 176.300 -0.065 0.000 1.070 182 M CA 1.625 56.846 55.300 -0.132 0.000 1.103 182 M CB -1.438 31.021 32.600 -0.234 0.000 1.321 182 M HN 0.190 nan 8.290 nan 0.000 0.405 183 G N 1.536 110.308 108.800 -0.046 0.000 2.333 183 G HA2 0.262 4.222 3.960 0.000 0.000 0.290 183 G HA3 0.262 4.222 3.960 0.000 0.000 0.290 183 G C 0.509 175.419 174.900 0.015 0.000 1.150 183 G CA -0.634 44.469 45.100 0.005 0.000 0.895 183 G HN 0.399 nan 8.290 nan 0.000 0.444 184 K N 1.663 122.081 120.400 0.030 0.000 2.211 184 K HA -0.082 4.238 4.320 0.000 0.000 0.203 184 K C 1.382 178.027 176.600 0.075 0.000 1.050 184 K CA 0.962 57.277 56.287 0.046 0.000 0.945 184 K CB -0.088 32.441 32.500 0.048 0.000 0.732 184 K HN 0.871 nan 8.250 nan 0.000 0.451 185 Q N -0.513 119.341 119.800 0.091 0.000 0.703 185 Q HA -0.281 4.059 4.340 0.000 0.000 0.290 185 Q C -1.177 174.930 176.000 0.179 0.000 1.074 185 Q CA 0.655 56.535 55.803 0.130 0.000 0.473 185 Q CB -1.377 27.418 28.738 0.095 0.000 5.168 185 Q HN 0.206 nan 8.270 nan 0.000 0.356 186 Y N 1.884 122.198 120.300 0.022 0.000 2.341 186 Y HA 0.324 4.874 4.550 0.000 0.000 0.340 186 Y C 1.137 177.069 175.900 0.053 0.000 0.997 186 Y CA 0.000 58.098 58.100 -0.004 0.000 1.149 186 Y CB 0.559 38.991 38.460 -0.047 0.000 1.171 186 Y HN 0.543 nan 8.280 nan 0.000 0.494 187 F N 4.303 124.228 119.950 -0.043 0.000 2.126 187 F HA -0.072 4.455 4.527 0.000 0.000 0.299 187 F C -0.514 175.297 175.800 0.017 0.000 1.096 187 F CA 1.086 59.074 58.000 -0.021 0.000 1.255 187 F CB -0.777 38.189 39.000 -0.057 0.000 0.997 187 F HN 0.286 nan 8.300 nan 0.000 0.479 188 L N 1.081 122.398 121.223 0.157 0.000 2.313 188 L HA 0.647 4.987 4.340 0.000 0.000 0.283 188 L C 0.229 177.217 176.870 0.196 0.000 1.013 188 L CA 0.497 55.464 54.840 0.211 0.000 0.816 188 L CB 1.114 43.244 42.059 0.118 0.000 1.236 188 L HN 0.778 nan 8.230 nan 0.000 0.419 189 G N 3.275 112.175 108.800 0.165 0.000 2.756 189 G HA2 -0.210 3.750 3.960 0.000 0.000 0.678 189 G HA3 -0.210 3.750 3.960 0.000 0.000 0.678 189 G C 0.465 175.373 174.900 0.013 0.000 1.349 189 G CA -0.221 44.935 45.100 0.094 0.000 0.847 189 G HN 0.678 nan 8.290 nan 0.000 0.548 190 L N 0.296 121.491 121.223 -0.047 0.000 2.005 190 L HA 0.089 4.429 4.340 0.000 0.000 0.207 190 L C 1.754 178.546 176.870 -0.131 0.000 1.072 190 L CA 1.867 56.666 54.840 -0.069 0.000 0.744 190 L CB -0.376 41.654 42.059 -0.050 0.000 0.895 190 L HN 0.812 nan 8.230 nan 0.000 0.433 191 E N 1.022 121.096 120.200 -0.211 0.000 2.134 191 E HA 0.198 4.548 4.350 0.000 0.000 0.278 191 E C -0.853 175.518 176.600 -0.381 0.000 0.959 191 E CA -0.474 55.774 56.400 -0.252 0.000 0.783 191 E CB 1.813 31.366 29.700 -0.244 0.000 1.095 191 E HN -0.172 nan 8.360 nan 0.000 0.399 192 K N 2.877 123.069 120.400 -0.347 0.000 2.877 192 K HA 0.346 4.666 4.320 0.000 0.000 0.176 192 K C 0.810 177.118 176.600 -0.487 0.000 1.075 192 K CA -0.228 55.797 56.287 -0.436 0.000 0.939 192 K CB 0.613 32.977 32.500 -0.227 0.000 1.237 192 K HN 0.769 nan 8.250 nan 0.000 0.607 193 G N 0.658 108.971 108.800 -0.813 0.000 2.469 193 G HA2 -0.195 3.765 3.960 0.000 0.000 0.219 193 G HA3 -0.195 3.765 3.960 0.000 0.000 0.219 193 G C 0.149 174.936 174.900 -0.188 0.000 1.150 193 G CA 0.678 45.506 45.100 -0.453 0.000 0.763 193 G HN 0.344 nan 8.290 nan 0.000 0.561 194 F N 1.339 121.292 119.950 0.005 0.000 2.375 194 F HA 0.543 5.070 4.527 0.000 0.000 0.362 194 F C 1.417 177.241 175.800 0.040 0.000 1.129 194 F CA -1.478 56.537 58.000 0.025 0.000 1.154 194 F CB 0.887 39.899 39.000 0.020 0.000 1.205 194 F HN -0.011 nan 8.300 nan 0.000 0.513 195 G N 1.552 110.482 108.800 0.217 0.000 2.408 195 G HA2 0.235 4.195 3.960 0.000 0.000 0.215 195 G HA3 0.235 4.195 3.960 0.000 0.000 0.215 195 G C 1.184 176.177 174.900 0.155 0.000 1.156 195 G CA 0.266 45.464 45.100 0.163 0.000 0.793 195 G HN 1.173 nan 8.290 nan 0.000 0.535 196 G N 0.233 109.128 108.800 0.157 0.000 2.353 196 G HA2 -0.114 3.846 3.960 0.000 0.000 0.294 196 G HA3 -0.114 3.846 3.960 0.000 0.000 0.294 196 G C 1.262 176.226 174.900 0.106 0.000 1.077 196 G CA 1.128 46.301 45.100 0.123 0.000 1.098 196 G HN 1.392 nan 8.290 nan 0.000 0.511 197 S N -1.079 114.686 115.700 0.107 0.000 2.390 197 S HA 0.093 4.563 4.470 0.000 0.000 0.234 197 S C 1.623 176.259 174.600 0.061 0.000 1.063 197 S CA 2.064 60.307 58.200 0.072 0.000 1.108 197 S CB -0.081 63.090 63.200 -0.049 0.000 0.975 197 S HN 2.127 nan 8.310 nan 0.000 0.442 198 G N 0.089 108.919 108.800 0.049 0.000 2.816 198 G HA2 0.562 4.522 3.960 0.000 0.000 0.288 198 G HA3 0.562 4.522 3.960 0.000 0.000 0.288 198 G C -1.389 173.550 174.900 0.064 0.000 1.334 198 G CA -0.916 44.200 45.100 0.026 0.000 0.978 198 G HN 0.219 nan 8.290 nan 0.000 0.493 199 N N 0.832 119.560 118.700 0.047 0.000 2.414 199 N HA 0.262 5.002 4.740 0.000 0.000 0.256 199 N C -1.347 174.107 175.510 -0.093 0.000 1.029 199 N CA -1.075 51.938 53.050 -0.061 0.000 0.948 199 N CB 2.168 40.572 38.487 -0.137 0.000 1.102 199 N HN 0.131 nan 8.380 nan 0.000 0.496 200 P HA -0.066 nan 4.420 nan 0.000 0.216 200 P C -0.062 177.257 177.300 0.033 0.000 1.150 200 P CA 0.675 63.754 63.100 -0.036 0.000 0.837 200 P CB 0.112 31.776 31.700 -0.061 0.000 0.786 201 A N 0.007 122.874 122.820 0.078 0.000 2.573 201 A HA 0.176 4.496 4.320 0.000 0.000 0.250 201 A C -0.413 177.562 177.584 0.651 0.000 1.049 201 A CA 0.555 52.818 52.037 0.376 0.000 0.767 201 A CB -1.503 17.812 19.000 0.524 0.000 0.965 201 A HN 0.283 nan 8.150 nan 0.000 0.514 202 Y N -0.524 119.709 120.300 -0.112 0.000 2.574 202 Y HA -0.181 4.369 4.550 0.000 0.000 0.321 202 Y C -1.859 173.978 175.900 -0.105 0.000 1.403 202 Y CA -0.160 57.858 58.100 -0.137 0.000 1.485 202 Y CB -1.216 37.131 38.460 -0.188 0.000 2.015 202 Y HN 0.536 nan 8.280 nan 0.000 0.442 203 P HA -0.089 nan 4.420 nan 0.000 0.218 203 P C 0.453 177.862 177.300 0.182 0.000 1.146 203 P CA 2.268 65.392 63.100 0.041 0.000 0.813 203 P CB 0.098 31.774 31.700 -0.040 0.000 0.778 204 G N -1.342 107.607 108.800 0.248 0.000 2.416 204 G HA2 0.427 4.387 3.960 0.000 0.000 0.324 204 G HA3 0.427 4.387 3.960 0.000 0.000 0.324 204 G C 1.181 176.074 174.900 -0.011 0.000 1.194 204 G CA -0.122 45.090 45.100 0.187 0.000 0.922 204 G HN 0.076 nan 8.290 nan 0.000 0.467 205 G N 2.639 111.407 108.800 -0.052 0.000 2.469 205 G HA2 -0.060 3.900 3.960 0.000 0.000 0.219 205 G HA3 -0.060 3.900 3.960 0.000 0.000 0.219 205 G C -1.237 173.578 174.900 -0.142 0.000 1.150 205 G CA 0.658 45.727 45.100 -0.052 0.000 0.763 205 G HN 0.581 nan 8.290 nan 0.000 0.561 206 P HA 0.124 nan 4.420 nan 0.000 0.281 206 P C 0.461 177.493 177.300 -0.447 0.000 1.252 206 P CA -0.964 61.813 63.100 -0.539 0.000 0.778 206 P CB 0.986 31.988 31.700 -1.162 0.000 0.895 207 F N 5.580 125.385 119.950 -0.242 0.000 2.087 207 F HA -0.143 4.384 4.527 0.000 0.000 0.299 207 F C 0.573 176.448 175.800 0.125 0.000 1.100 207 F CA 1.114 59.092 58.000 -0.036 0.000 1.226 207 F CB -1.154 37.849 39.000 0.003 0.000 0.983 207 F HN 0.243 nan 8.300 nan 0.000 0.479 208 F N -0.744 119.189 119.950 -0.029 0.000 2.183 208 F HA -0.216 4.311 4.527 0.000 0.000 0.318 208 F C 0.986 176.660 175.800 -0.211 0.000 0.797 208 F CA 0.191 58.131 58.000 -0.100 0.000 0.912 208 F CB -1.669 37.367 39.000 0.060 0.000 4.135 208 F HN 0.288 nan 8.300 nan 0.000 0.137 209 N N 0.870 119.604 118.700 0.057 0.000 2.698 209 N HA -0.187 4.553 4.740 0.000 0.000 0.258 209 N C -1.767 173.690 175.510 -0.089 0.000 0.978 209 N CA 0.303 53.329 53.050 -0.041 0.000 0.777 209 N CB -0.040 38.464 38.487 0.028 0.000 0.907 209 N HN 0.337 nan 8.380 nan 0.000 0.543 210 P HA -0.124 nan 4.420 nan 0.000 0.216 210 P C 0.432 177.656 177.300 -0.125 0.000 1.153 210 P CA 0.912 63.875 63.100 -0.228 0.000 0.848 210 P CB 0.171 31.778 31.700 -0.156 0.000 0.787 211 L N -0.385 120.789 121.223 -0.082 0.000 2.490 211 L HA 0.374 4.714 4.340 0.000 0.000 0.274 211 L C 1.582 178.440 176.870 -0.020 0.000 1.201 211 L CA 1.439 56.243 54.840 -0.059 0.000 0.869 211 L CB -0.189 41.839 42.059 -0.052 0.000 1.123 211 L HN 0.169 nan 8.230 nan 0.000 0.484 212 G N 1.903 110.694 108.800 -0.016 0.000 3.454 212 G HA2 0.193 4.153 3.960 0.000 0.000 0.162 212 G HA3 0.193 4.153 3.960 0.000 0.000 0.162 212 G C -0.532 174.367 174.900 -0.002 0.000 1.223 212 G CA -0.335 44.797 45.100 0.053 0.000 1.394 212 G HN 0.479 nan 8.290 nan 0.000 0.709 213 F N 2.404 122.372 119.950 0.029 0.000 2.572 213 F HA 0.525 5.052 4.527 0.000 0.000 0.370 213 F C 1.371 177.182 175.800 0.018 0.000 1.103 213 F CA -0.042 57.974 58.000 0.026 0.000 1.286 213 F CB 0.690 39.711 39.000 0.034 0.000 1.105 213 F HN 0.461 nan 8.300 nan 0.000 0.583 214 G N 3.583 112.420 108.800 0.062 0.000 2.421 214 G HA2 -0.054 3.906 3.960 0.000 0.000 0.216 214 G HA3 -0.054 3.906 3.960 0.000 0.000 0.216 214 G C 0.207 175.327 174.900 0.367 0.000 1.171 214 G CA 0.591 45.739 45.100 0.081 0.000 0.775 214 G HN 0.680 nan 8.290 nan 0.000 0.543 215 K N 0.334 120.991 120.400 0.429 0.000 2.502 215 K HA 0.451 4.771 4.320 0.000 0.000 0.257 215 K C -2.397 174.253 176.600 0.084 0.000 0.938 215 K CA -0.837 55.639 56.287 0.315 0.000 0.819 215 K CB 2.498 35.084 32.500 0.143 0.000 1.333 215 K HN 0.050 nan 8.250 nan 0.000 0.434 216 D N 1.105 121.394 120.400 -0.184 0.000 2.471 216 D HA 0.121 4.761 4.640 0.000 0.000 0.245 216 D C -1.104 175.120 176.300 -0.126 0.000 1.116 216 D CA -0.223 53.723 54.000 -0.090 0.000 0.853 216 D CB 1.161 41.900 40.800 -0.102 0.000 1.123 216 D HN 0.397 nan 8.370 nan 0.000 0.540 217 E N 4.024 124.224 120.200 -0.002 0.000 2.187 217 E HA 0.462 4.812 4.350 0.000 0.000 0.268 217 E C -1.324 175.294 176.600 0.029 0.000 0.896 217 E CA -0.572 55.854 56.400 0.043 0.000 0.766 217 E CB 1.531 31.337 29.700 0.177 0.000 1.142 217 E HN 0.578 nan 8.360 nan 0.000 0.408 225 L N -0.115 121.092 121.223 -0.028 0.000 4.739 225 L HA -0.327 4.013 4.340 0.000 0.000 0.437 225 L C 1.260 178.102 176.870 -0.047 0.000 1.117 225 L CA 1.829 56.657 54.840 -0.021 0.000 0.970 225 L CB -1.149 40.910 42.059 0.001 0.000 1.965 225 L HN 0.608 nan 8.230 nan 0.000 0.872 226 K N -0.617 119.726 120.400 -0.095 0.000 2.367 226 K HA 0.030 4.350 4.320 0.000 0.000 0.195 226 K C 1.521 178.054 176.600 -0.112 0.000 1.060 226 K CA -0.082 56.105 56.287 -0.166 0.000 1.022 226 K CB 0.541 32.849 32.500 -0.319 0.000 0.894 226 K HN 0.142 nan 8.250 nan 0.000 0.540 227 E N 0.965 121.122 120.200 -0.071 0.000 2.106 227 E HA -0.088 4.262 4.350 0.000 0.000 0.192 227 E C 1.712 178.303 176.600 -0.015 0.000 0.984 227 E CA 0.952 57.328 56.400 -0.038 0.000 0.806 227 E CB 0.109 29.792 29.700 -0.028 0.000 0.750 227 E HN 0.092 nan 8.360 nan 0.000 0.458 228 V N 1.598 121.505 119.914 -0.012 0.000 3.241 228 V HA -0.140 3.980 4.120 0.000 0.000 0.269 228 V C 2.175 178.279 176.094 0.017 0.000 1.151 228 V CA 1.235 63.539 62.300 0.006 0.000 1.158 228 V CB -0.398 31.426 31.823 0.002 0.000 0.764 228 V HN 0.135 nan 8.190 nan 0.000 0.508 229 K N 0.475 120.877 120.400 0.003 0.000 2.274 229 K HA 0.009 4.329 4.320 0.000 0.000 0.219 229 K C 1.825 178.446 176.600 0.034 0.000 1.058 229 K CA 0.605 56.908 56.287 0.027 0.000 0.920 229 K CB -0.210 32.298 32.500 0.013 0.000 1.124 229 K HN 0.273 nan 8.250 nan 0.000 0.464 230 N N 1.100 119.800 118.700 -0.001 0.000 2.139 230 N HA -0.196 4.544 4.740 0.000 0.000 0.199 230 N C 1.634 177.164 175.510 0.033 0.000 1.003 230 N CA 1.949 55.007 53.050 0.012 0.000 0.892 230 N CB -0.780 37.696 38.487 -0.018 0.000 1.039 230 N HN 0.526 nan 8.380 nan 0.000 0.461 231 G N -0.774 108.044 108.800 0.030 0.000 2.880 231 G HA2 -0.069 3.891 3.960 0.000 0.000 0.209 231 G HA3 -0.069 3.891 3.960 0.000 0.000 0.209 231 G C 1.557 176.482 174.900 0.042 0.000 1.157 231 G CA -0.040 45.080 45.100 0.033 0.000 0.779 231 G HN 0.287 nan 8.290 nan 0.000 0.539 232 R N -0.446 120.088 120.500 0.056 0.000 2.334 232 R HA 0.209 4.549 4.340 0.000 0.000 0.212 232 R C 2.133 178.468 176.300 0.058 0.000 0.897 232 R CA 0.043 56.181 56.100 0.063 0.000 1.056 232 R CB 0.031 30.395 30.300 0.105 0.000 1.046 232 R HN 0.425 nan 8.270 nan 0.000 0.513 233 L N -2.059 119.202 121.223 0.064 0.000 2.068 233 L HA 0.262 4.603 4.340 0.000 0.000 0.204 233 L C 2.035 178.940 176.870 0.058 0.000 1.076 233 L CA 1.584 56.461 54.840 0.062 0.000 0.753 233 L CB -0.879 41.225 42.059 0.075 0.000 0.910 233 L HN -0.117 nan 8.230 nan 0.000 0.439 234 A N -0.815 122.040 122.820 0.059 0.000 2.277 234 A HA 0.043 4.363 4.320 0.000 0.000 0.208 234 A C 2.011 179.619 177.584 0.041 0.000 1.202 234 A CA 1.542 53.615 52.037 0.060 0.000 0.762 234 A CB -0.724 18.307 19.000 0.052 0.000 0.770 234 A HN 0.611 nan 8.150 nan 0.000 0.487 235 M N -2.397 117.217 119.600 0.024 0.000 2.329 235 M HA 0.153 4.633 4.480 0.000 0.000 0.281 235 M C 1.625 177.905 176.300 -0.032 0.000 1.088 235 M CA 0.244 55.535 55.300 -0.014 0.000 1.108 235 M CB 0.106 32.690 32.600 -0.027 0.000 1.657 235 M HN 0.488 nan 8.290 nan 0.000 0.579 236 L N 1.423 122.645 121.223 -0.002 0.000 2.004 236 L HA 0.184 4.524 4.340 0.000 0.000 0.205 236 L C 2.294 179.146 176.870 -0.030 0.000 1.089 236 L CA 2.187 57.021 54.840 -0.010 0.000 0.756 236 L CB -0.840 41.232 42.059 0.022 0.000 0.900 236 L HN 0.210 nan 8.230 nan 0.000 0.440 237 A N -0.414 122.416 122.820 0.017 0.000 2.272 237 A HA -0.121 4.199 4.320 0.000 0.000 0.213 237 A C 1.884 179.448 177.584 -0.033 0.000 1.183 237 A CA 1.427 53.489 52.037 0.043 0.000 0.719 237 A CB -0.992 18.080 19.000 0.119 0.000 0.771 237 A HN 0.516 nan 8.150 nan 0.000 0.484 238 I N -0.841 119.639 120.570 -0.150 0.000 2.296 238 I HA -0.077 4.093 4.170 0.000 0.000 0.242 238 I C 2.307 177.947 176.117 -0.796 0.000 1.087 238 I CA 0.773 61.824 61.300 -0.416 0.000 1.393 238 I CB -1.499 36.467 38.000 -0.058 0.000 1.093 238 I HN 0.278 nan 8.210 nan 0.000 0.421 239 L N 0.781 121.775 121.223 -0.381 0.000 2.201 239 L HA -0.064 4.276 4.340 0.000 0.000 0.212 239 L C 2.640 179.368 176.870 -0.237 0.000 1.105 239 L CA 1.080 55.768 54.840 -0.254 0.000 0.775 239 L CB -1.151 40.804 42.059 -0.172 0.000 0.913 239 L HN 0.304 nan 8.230 nan 0.000 0.440 240 G N 1.244 109.888 108.800 -0.261 0.000 2.649 240 G HA2 -0.369 3.591 3.960 0.000 0.000 0.220 240 G HA3 -0.369 3.591 3.960 0.000 0.000 0.220 240 G C 1.328 176.175 174.900 -0.088 0.000 1.189 240 G CA 1.677 46.697 45.100 -0.134 0.000 0.777 240 G HN 0.607 nan 8.290 nan 0.000 0.602 241 Y N -2.336 117.998 120.300 0.058 0.000 2.516 241 Y HA 0.434 4.984 4.550 0.000 0.000 0.291 241 Y C 2.150 178.037 175.900 -0.022 0.000 1.131 241 Y CA -0.102 58.000 58.100 0.003 0.000 1.281 241 Y CB -0.566 37.884 38.460 -0.017 0.000 1.013 241 Y HN 0.095 nan 8.280 nan 0.000 0.554 242 F N 0.852 120.652 119.950 -0.250 0.000 2.604 242 F HA 0.024 4.551 4.527 0.000 0.000 0.298 242 F C 1.848 177.601 175.800 -0.079 0.000 1.131 242 F CA 0.598 58.534 58.000 -0.107 0.000 1.457 242 F CB -0.194 38.691 39.000 -0.192 0.000 1.095 242 F HN 0.079 nan 8.300 nan 0.000 0.574 243 I N -0.113 120.481 120.570 0.040 0.000 2.202 243 I HA -0.285 3.885 4.170 0.000 0.000 0.242 243 I C 2.087 178.165 176.117 -0.065 0.000 1.091 243 I CA 1.463 62.748 61.300 -0.025 0.000 1.368 243 I CB -0.487 37.469 38.000 -0.073 0.000 1.058 243 I HN 0.171 nan 8.210 nan 0.000 0.410 244 Q N 1.320 121.079 119.800 -0.068 0.000 2.246 244 Q HA 0.180 4.520 4.340 0.000 0.000 0.202 244 Q C 0.930 176.900 176.000 -0.050 0.000 0.883 244 Q CA -0.018 55.737 55.803 -0.081 0.000 0.952 244 Q CB -0.015 28.675 28.738 -0.080 0.000 1.078 244 Q HN 0.360 nan 8.270 nan 0.000 0.493 245 G N 2.428 111.177 108.800 -0.085 0.000 2.734 245 G HA2 0.336 4.296 3.960 0.000 0.000 0.287 245 G HA3 0.336 4.296 3.960 0.000 0.000 0.287 245 G C -0.654 174.151 174.900 -0.158 0.000 0.728 245 G CA -0.014 44.950 45.100 -0.228 0.000 1.999 245 G HN 0.186 nan 8.290 nan 0.000 0.535 246 L N 1.355 122.527 121.223 -0.085 0.000 2.582 246 L HA 0.297 4.637 4.340 0.000 0.000 0.257 246 L C 0.472 177.334 176.870 -0.013 0.000 0.974 246 L CA -0.660 54.157 54.840 -0.039 0.000 0.851 246 L CB 1.644 43.714 42.059 0.018 0.000 1.424 246 L HN 0.146 nan 8.230 nan 0.000 0.412 247 V N -1.441 118.471 119.914 -0.004 0.000 3.539 247 V HA 0.070 4.190 4.120 0.000 0.000 0.262 247 V C 1.518 177.633 176.094 0.035 0.000 1.381 247 V CA 1.002 63.328 62.300 0.043 0.000 1.060 247 V CB 0.492 32.370 31.823 0.092 0.000 0.842 247 V HN 1.055 nan 8.190 nan 0.000 0.445 248 T N -0.067 114.494 114.554 0.011 0.000 12.996 248 T HA -0.404 3.946 4.350 0.000 0.000 0.419 248 T C 1.796 176.500 174.700 0.007 0.000 1.441 248 T CA 2.072 64.176 62.100 0.006 0.000 2.368 248 T CB -2.139 66.733 68.868 0.007 0.000 2.821 248 T HN 0.999 nan 8.240 nan 0.000 0.685 249 G N 1.476 110.286 108.800 0.017 0.000 2.501 249 G HA2 0.230 4.190 3.960 0.000 0.000 0.220 249 G HA3 0.230 4.190 3.960 0.000 0.000 0.220 249 G C 1.251 176.164 174.900 0.021 0.000 1.114 249 G CA 1.839 46.950 45.100 0.017 0.000 0.757 249 G HN 1.107 nan 8.290 nan 0.000 0.559 250 V N -1.867 118.063 119.914 0.026 0.000 5.317 250 V HA 0.708 4.828 4.120 0.000 0.000 0.120 250 V C 0.921 177.021 176.094 0.010 0.000 1.105 250 V CA 0.375 62.696 62.300 0.034 0.000 1.161 250 V CB -0.068 31.800 31.823 0.075 0.000 1.653 250 V HN 1.106 nan 8.190 nan 0.000 0.610 251 G N 0.579 109.381 108.800 0.002 0.000 2.497 251 G HA2 0.129 4.089 3.960 0.000 0.000 0.686 251 G HA3 0.129 4.089 3.960 0.000 0.000 0.686 251 G C -3.098 171.674 174.900 -0.212 0.000 1.288 251 G CA -0.561 44.488 45.100 -0.084 0.000 0.899 251 G HN 0.428 nan 8.290 nan 0.000 0.608 252 P HA -0.093 nan 4.420 nan 0.000 0.244 252 P C 0.638 177.684 177.300 -0.424 0.000 1.080 252 P CA 1.288 64.057 63.100 -0.552 0.000 0.794 252 P CB -0.544 30.992 31.700 -0.274 0.000 0.689 253 Y N 3.536 123.827 120.300 -0.014 0.000 2.153 253 Y HA -0.247 4.303 4.550 0.000 0.000 0.289 253 Y C 2.634 178.528 175.900 -0.009 0.000 1.119 253 Y CA 0.869 58.962 58.100 -0.012 0.000 1.116 253 Y CB -1.644 36.807 38.460 -0.015 0.000 1.004 253 Y HN 0.361 nan 8.280 nan 0.000 0.501 254 Q N 1.270 121.160 119.800 0.150 0.000 2.190 254 Q HA -0.341 3.999 4.340 0.000 0.000 0.220 254 Q C 0.287 176.292 176.000 0.009 0.000 1.080 254 Q CA 1.958 57.791 55.803 0.051 0.000 0.946 254 Q CB -1.384 27.337 28.738 -0.028 0.000 1.070 254 Q HN 0.464 nan 8.270 nan 0.000 0.468 255 N N 0.000 118.674 118.700 -0.043 0.000 1.763 255 N HA 0.000 4.740 4.740 0.000 0.000 0.220 255 N CA 0.000 53.032 53.050 -0.031 0.000 0.885 255 N CB 0.000 38.455 38.487 -0.053 0.000 1.341 255 N HN 0.000 nan 8.380 nan 0.000 0.667