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 3i86_1_A DATA FIRST_RESID 109 DATA SEQUENCE VYGRQAIEYV IKRMGSQMGV PYSWGGGSLD GPSKGVGDGA NITGFDCSGL DATA SEQUENCE MRYGFAGVGV LIPRFSGDQY NAGRHIPQDQ ARRGDLIFYG PGGSQHVTMY DATA SEQUENCE LGNGQMLEAS GSAGKVTVSP VRKPGMTPFL TRIIEY 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 109 V HA 0.000 nan 4.120 nan 0.000 0.244 109 V C 0.000 175.857 176.094 -0.396 0.000 1.182 109 V CA 0.000 62.091 62.300 -0.349 0.000 1.235 109 V CB 0.000 31.773 31.823 -0.083 0.000 1.184 110 Y N 1.343 121.641 120.300 -0.005 0.000 2.457 110 Y HA 0.301 4.852 4.550 0.003 0.000 0.292 110 Y C 2.380 178.285 175.900 0.009 0.000 1.125 110 Y CA 1.622 59.717 58.100 -0.008 0.000 1.254 110 Y CB -0.432 38.024 38.460 -0.006 0.000 1.012 110 Y HN 0.887 nan 8.280 nan 0.000 0.555 111 G N 0.033 108.930 108.800 0.162 0.000 2.402 111 G HA2 -0.243 3.719 3.960 0.003 0.000 0.216 111 G HA3 -0.243 3.719 3.960 0.003 0.000 0.216 111 G C 1.744 176.721 174.900 0.128 0.000 1.162 111 G CA 0.693 45.902 45.100 0.182 0.000 0.777 111 G HN 0.274 nan 8.290 nan 0.000 0.539 112 R N -0.003 120.466 120.500 -0.052 0.000 2.092 112 R HA 0.006 4.348 4.340 0.003 0.000 0.231 112 R C 2.679 178.903 176.300 -0.127 0.000 1.119 112 R CA 1.500 57.425 56.100 -0.290 0.000 0.970 112 R CB -0.197 29.783 30.300 -0.534 0.000 0.864 112 R HN 0.413 nan 8.270 nan 0.000 0.440 113 Q N -0.812 118.945 119.800 -0.072 0.000 2.123 113 Q HA -0.027 4.315 4.340 0.003 0.000 0.199 113 Q C 2.074 178.099 176.000 0.042 0.000 0.966 113 Q CA 1.297 57.089 55.803 -0.019 0.000 0.845 113 Q CB 0.015 28.745 28.738 -0.014 0.000 0.907 113 Q HN 0.412 nan 8.270 nan 0.000 0.439 114 A N 0.878 123.731 122.820 0.055 0.000 1.902 114 A HA -0.175 4.147 4.320 0.003 0.000 0.217 114 A C 2.016 179.647 177.584 0.079 0.000 1.181 114 A CA 1.106 53.181 52.037 0.063 0.000 0.623 114 A CB -0.568 18.476 19.000 0.073 0.000 0.818 114 A HN 0.298 nan 8.150 nan 0.000 0.443 115 I N -0.437 120.175 120.570 0.070 0.000 2.226 115 I HA -0.213 3.958 4.170 0.003 0.000 0.245 115 I C 2.505 178.618 176.117 -0.006 0.000 1.100 115 I CA 1.210 62.533 61.300 0.038 0.000 1.374 115 I CB -0.269 37.798 38.000 0.112 0.000 1.057 115 I HN 0.277 nan 8.210 nan 0.000 0.413 116 E N 0.180 120.383 120.200 0.004 0.000 2.058 116 E HA -0.278 4.073 4.350 0.003 0.000 0.194 116 E C 2.020 178.614 176.600 -0.009 0.000 0.997 116 E CA 1.546 57.935 56.400 -0.018 0.000 0.801 116 E CB -0.662 29.026 29.700 -0.020 0.000 0.746 116 E HN 0.537 nan 8.360 nan 0.000 0.450 117 Y N 1.522 121.775 120.300 -0.079 0.000 2.081 117 Y HA -0.293 4.258 4.550 0.001 0.000 0.280 117 Y C 2.406 178.227 175.900 -0.131 0.000 1.163 117 Y CA 1.710 59.758 58.100 -0.085 0.000 1.135 117 Y CB -0.309 38.111 38.460 -0.066 0.000 0.970 117 Y HN -0.174 nan 8.280 nan 0.000 0.498 118 V N 0.625 120.560 119.914 0.035 0.000 2.252 118 V HA -0.386 3.735 4.120 0.003 0.000 0.249 118 V C 2.369 178.316 176.094 -0.246 0.000 1.056 118 V CA 2.345 64.530 62.300 -0.191 0.000 1.022 118 V CB -0.741 30.803 31.823 -0.464 0.000 0.641 118 V HN 0.489 nan 8.190 nan 0.000 0.445 119 I N -0.240 120.213 120.570 -0.195 0.000 2.194 119 I HA -0.319 3.852 4.170 0.003 0.000 0.246 119 I C 2.572 178.602 176.117 -0.146 0.000 1.093 119 I CA 2.106 63.315 61.300 -0.153 0.000 1.355 119 I CB -0.348 37.587 38.000 -0.108 0.000 1.046 119 I HN 0.281 nan 8.210 nan 0.000 0.413 120 K N 1.153 121.448 120.400 -0.175 0.000 2.097 120 K HA -0.207 4.115 4.320 0.003 0.000 0.206 120 K C 2.261 178.738 176.600 -0.205 0.000 1.049 120 K CA 1.393 57.567 56.287 -0.187 0.000 0.933 120 K CB -0.205 32.158 32.500 -0.229 0.000 0.717 120 K HN 0.095 nan 8.250 nan 0.000 0.442 121 R N -0.098 120.228 120.500 -0.290 0.000 2.075 121 R HA -0.069 4.272 4.340 0.003 0.000 0.232 121 R C 2.164 178.467 176.300 0.004 0.000 1.126 121 R CA 1.818 57.788 56.100 -0.217 0.000 0.963 121 R CB -0.168 29.924 30.300 -0.348 0.000 0.858 121 R HN 0.265 nan 8.270 nan 0.000 0.435 122 M N -0.473 119.103 119.600 -0.040 0.000 2.086 122 M HA -0.062 4.420 4.480 0.003 0.000 0.261 122 M C 2.373 178.654 176.300 -0.031 0.000 1.067 122 M CA 1.796 57.097 55.300 0.001 0.000 1.116 122 M CB -0.597 31.956 32.600 -0.079 0.000 1.348 122 M HN 0.404 nan 8.290 nan 0.000 0.407 123 G N 0.381 109.148 108.800 -0.054 0.000 2.517 123 G HA2 -0.269 3.692 3.960 0.003 0.000 0.222 123 G HA3 -0.269 3.692 3.960 0.003 0.000 0.222 123 G C 1.567 176.452 174.900 -0.026 0.000 1.109 123 G CA 1.466 46.539 45.100 -0.045 0.000 0.746 123 G HN 0.596 nan 8.290 nan 0.000 0.576 124 S N -0.538 115.155 115.700 -0.013 0.000 2.515 124 S HA 0.033 4.505 4.470 0.003 0.000 0.231 124 S C 1.722 176.339 174.600 0.028 0.000 0.987 124 S CA 0.762 58.967 58.200 0.008 0.000 0.936 124 S CB 0.050 63.259 63.200 0.016 0.000 0.766 124 S HN 0.339 nan 8.310 nan 0.000 0.528 125 Q N 0.425 120.237 119.800 0.021 0.000 2.246 125 Q HA 0.361 4.702 4.340 0.003 0.000 0.202 125 Q C -0.098 175.922 176.000 0.033 0.000 0.883 125 Q CA -0.209 55.614 55.803 0.034 0.000 0.952 125 Q CB -0.235 28.505 28.738 0.003 0.000 1.078 125 Q HN 0.554 nan 8.270 nan 0.000 0.493 126 M N 0.619 120.227 119.600 0.013 0.000 2.336 126 M HA 0.047 4.529 4.480 0.003 0.000 0.371 126 M C 1.101 177.419 176.300 0.029 0.000 1.542 126 M CA 1.617 56.925 55.300 0.014 0.000 0.959 126 M CB -0.071 32.532 32.600 0.003 0.000 2.033 126 M HN 0.514 nan 8.290 nan 0.000 0.472 127 G N 2.733 111.556 108.800 0.039 0.000 2.241 127 G HA2 -0.201 3.761 3.960 0.003 0.000 0.244 127 G HA3 -0.201 3.761 3.960 0.003 0.000 0.244 127 G C 0.054 174.988 174.900 0.057 0.000 0.998 127 G CA -0.057 45.068 45.100 0.042 0.000 0.621 127 G HN 0.787 nan 8.290 nan 0.000 0.519 128 V N 4.329 124.288 119.914 0.075 0.000 2.644 128 V HA 0.267 4.389 4.120 0.003 0.000 0.305 128 V C -0.780 175.378 176.094 0.107 0.000 1.053 128 V CA 0.023 62.376 62.300 0.089 0.000 1.186 128 V CB 0.834 32.754 31.823 0.161 0.000 0.895 128 V HN 0.361 nan 8.190 nan 0.000 0.490 129 P HA 0.049 nan 4.420 nan 0.000 0.272 129 P C -0.833 176.552 177.300 0.142 0.000 1.230 129 P CA -0.312 62.849 63.100 0.102 0.000 0.788 129 P CB 0.439 32.178 31.700 0.065 0.000 0.949 130 Y N 1.324 121.672 120.300 0.081 0.000 2.442 130 Y HA 0.268 4.821 4.550 0.004 0.000 0.330 130 Y C 0.153 176.116 175.900 0.105 0.000 1.129 130 Y CA 0.762 58.927 58.100 0.109 0.000 1.365 130 Y CB 0.500 39.024 38.460 0.107 0.000 1.233 130 Y HN 0.287 nan 8.280 nan 0.000 0.529 131 S N 7.221 122.547 115.700 -0.623 0.000 2.779 131 S HA 0.155 4.627 4.470 0.003 0.000 0.293 131 S C -1.514 172.779 174.600 -0.512 0.000 1.150 131 S CA -0.691 57.271 58.200 -0.397 0.000 1.057 131 S CB 0.021 63.106 63.200 -0.191 0.000 1.021 131 S HN 0.747 nan 8.310 nan 0.000 0.485 132 W N 4.878 125.923 121.300 -0.425 0.000 2.417 132 W HA 0.412 5.074 4.660 0.003 0.000 0.332 132 W C 1.327 177.795 176.519 -0.086 0.000 1.413 132 W CA 1.796 59.050 57.345 -0.151 0.000 1.299 132 W CB 0.013 29.527 29.460 0.090 0.000 1.304 132 W HN 1.192 nan 8.180 nan 0.000 0.565 133 G N 3.490 111.896 108.800 -0.656 0.000 2.179 133 G HA2 -0.218 3.744 3.960 0.003 0.000 0.260 133 G HA3 -0.218 3.744 3.960 0.003 0.000 0.260 133 G C 0.413 175.156 174.900 -0.263 0.000 0.977 133 G CA -0.063 44.716 45.100 -0.535 0.000 0.641 133 G HN 1.125 nan 8.290 nan 0.000 0.533 134 G N -0.612 108.051 108.800 -0.229 0.000 2.425 134 G HA2 0.829 4.791 3.960 0.003 0.000 0.302 134 G HA3 0.829 4.791 3.960 0.003 0.000 0.302 134 G C 0.423 175.232 174.900 -0.152 0.000 1.159 134 G CA 0.476 45.458 45.100 -0.197 0.000 0.865 134 G HN 1.916 nan 8.290 nan 0.000 0.515 135 G N -0.705 107.969 108.800 -0.210 0.000 2.653 135 G HA2 0.488 4.449 3.960 0.003 0.000 0.656 135 G HA3 0.488 4.449 3.960 0.003 0.000 0.656 135 G C -0.308 174.591 174.900 -0.002 0.000 1.419 135 G CA 0.258 45.287 45.100 -0.118 0.000 0.862 135 G HN 1.822 nan 8.290 nan 0.000 0.639 136 S N 0.362 116.096 115.700 0.057 0.000 2.841 136 S HA 0.783 5.254 4.470 0.003 0.000 0.318 136 S C 0.901 175.655 174.600 0.256 0.000 1.127 136 S CA -0.596 57.672 58.200 0.114 0.000 0.883 136 S CB 1.383 64.615 63.200 0.054 0.000 1.271 136 S HN 0.947 nan 8.310 nan 0.000 0.567 137 L N 1.181 122.528 121.223 0.208 0.000 2.291 137 L HA 0.201 4.542 4.340 0.003 0.000 0.214 137 L C 1.253 178.311 176.870 0.313 0.000 1.120 137 L CA 1.526 56.506 54.840 0.233 0.000 0.799 137 L CB -1.039 41.101 42.059 0.135 0.000 0.925 137 L HN 0.706 nan 8.230 nan 0.000 0.446 138 D N -1.491 119.088 120.400 0.299 0.000 2.407 138 D HA 0.363 5.005 4.640 0.003 0.000 0.208 138 D C 1.086 177.621 176.300 0.392 0.000 1.083 138 D CA 0.855 55.045 54.000 0.315 0.000 0.844 138 D CB 1.620 42.519 40.800 0.164 0.000 0.967 138 D HN 0.278 nan 8.370 nan 0.000 0.506 139 G N 1.010 109.979 108.800 0.281 0.000 2.333 139 G HA2 0.190 4.151 3.960 0.003 0.000 0.288 139 G HA3 0.190 4.151 3.960 0.003 0.000 0.288 139 G C -3.108 171.549 174.900 -0.406 0.000 1.286 139 G CA -0.935 44.134 45.100 -0.052 0.000 0.865 139 G HN -0.245 nan 8.290 nan 0.000 0.506 140 P HA 0.410 nan 4.420 nan 0.000 0.269 140 P C -0.147 176.843 177.300 -0.516 0.000 1.215 140 P CA 0.082 62.510 63.100 -1.120 0.000 0.780 140 P CB 1.347 32.564 31.700 -0.805 0.000 0.898 141 S N 0.052 115.489 115.700 -0.438 0.000 2.607 141 S HA 0.533 5.004 4.470 0.003 0.000 0.273 141 S C -0.795 173.685 174.600 -0.200 0.000 1.148 141 S CA -1.108 56.951 58.200 -0.234 0.000 0.833 141 S CB 1.076 64.180 63.200 -0.160 0.000 1.130 141 S HN 0.143 nan 8.310 nan 0.000 0.470 142 K N 0.924 121.248 120.400 -0.127 0.000 2.489 142 K HA 0.409 4.731 4.320 0.003 0.000 0.278 142 K C 0.993 177.541 176.600 -0.088 0.000 1.000 142 K CA 0.687 56.919 56.287 -0.091 0.000 1.012 142 K CB 0.096 32.565 32.500 -0.053 0.000 0.903 142 K HN 0.739 nan 8.250 nan 0.000 0.485 143 G N 1.238 109.994 108.800 -0.073 0.000 2.582 143 G HA2 0.465 4.427 3.960 0.003 0.000 0.232 143 G HA3 0.465 4.427 3.960 0.003 0.000 0.232 143 G C -0.533 174.375 174.900 0.013 0.000 1.458 143 G CA -0.205 44.860 45.100 -0.058 0.000 1.062 143 G HN 0.523 nan 8.290 nan 0.000 0.566 144 V N -4.204 115.769 119.914 0.100 0.000 3.160 144 V HA 0.909 5.031 4.120 0.003 0.000 0.310 144 V C 0.954 177.264 176.094 0.360 0.000 1.181 144 V CA 0.334 62.740 62.300 0.176 0.000 1.047 144 V CB 0.807 32.710 31.823 0.133 0.000 1.068 144 V HN 2.419 nan 8.190 nan 0.000 0.441 145 G N 2.550 111.508 108.800 0.263 0.000 2.574 145 G HA2 -0.327 3.634 3.960 0.003 0.000 0.286 145 G HA3 -0.327 3.634 3.960 0.003 0.000 0.286 145 G C 0.379 175.355 174.900 0.125 0.000 1.212 145 G CA 1.430 46.637 45.100 0.177 0.000 0.979 145 G HN 1.945 nan 8.290 nan 0.000 0.557 146 D N 0.899 121.352 120.400 0.088 0.000 2.350 146 D HA 0.203 4.845 4.640 0.003 0.000 0.216 146 D C 2.080 178.453 176.300 0.121 0.000 0.968 146 D CA 1.796 55.843 54.000 0.079 0.000 0.894 146 D CB -0.963 39.864 40.800 0.045 0.000 0.909 146 D HN 1.026 nan 8.370 nan 0.000 0.520 147 G N -0.119 108.792 108.800 0.184 0.000 2.848 147 G HA2 0.109 4.071 3.960 0.003 0.000 0.208 147 G HA3 0.109 4.071 3.960 0.003 0.000 0.208 147 G C 1.560 176.502 174.900 0.069 0.000 1.152 147 G CA 0.319 45.498 45.100 0.131 0.000 0.789 147 G HN 0.433 nan 8.290 nan 0.000 0.531 148 A N 0.936 123.803 122.820 0.077 0.000 2.024 148 A HA -0.057 4.265 4.320 0.003 0.000 0.220 148 A C 2.021 179.618 177.584 0.021 0.000 1.164 148 A CA 1.245 53.309 52.037 0.045 0.000 0.643 148 A CB -0.239 18.791 19.000 0.049 0.000 0.806 148 A HN 0.447 nan 8.150 nan 0.000 0.451 149 N N -1.208 117.506 118.700 0.024 0.000 2.236 149 N HA 0.212 4.953 4.740 0.003 0.000 0.196 149 N C -0.684 174.827 175.510 0.002 0.000 1.114 149 N CA 0.080 53.137 53.050 0.011 0.000 0.859 149 N CB 0.593 39.090 38.487 0.017 0.000 0.982 149 N HN 0.370 nan 8.380 nan 0.000 0.493 150 I N 1.080 121.649 120.570 -0.002 0.000 2.362 150 I HA 0.116 4.288 4.170 0.003 0.000 0.289 150 I C -0.134 175.944 176.117 -0.065 0.000 0.994 150 I CA -0.307 60.982 61.300 -0.019 0.000 1.158 150 I CB 1.810 39.813 38.000 0.006 0.000 1.315 150 I HN -0.232 nan 8.210 nan 0.000 0.451 151 T N 5.671 120.176 114.554 -0.082 0.000 2.992 151 T HA 0.523 4.875 4.350 0.003 0.000 0.299 151 T C 0.514 175.095 174.700 -0.200 0.000 1.027 151 T CA -0.306 61.710 62.100 -0.139 0.000 1.001 151 T CB 0.262 69.061 68.868 -0.116 0.000 1.005 151 T HN 0.943 nan 8.240 nan 0.000 0.599 152 G N 1.806 110.437 108.800 -0.281 0.000 2.894 152 G HA2 0.679 4.640 3.960 0.003 0.000 0.164 152 G HA3 0.679 4.640 3.960 0.003 0.000 0.164 152 G C -1.826 172.730 174.900 -0.574 0.000 1.180 152 G CA -0.570 44.317 45.100 -0.355 0.000 0.997 152 G HN 0.405 nan 8.290 nan 0.000 0.572 153 F N 1.436 121.291 119.950 -0.158 0.000 2.581 153 F HA 0.456 4.986 4.527 0.005 0.000 0.311 153 F C -0.597 175.045 175.800 -0.264 0.000 1.113 153 F CA -0.819 57.084 58.000 -0.160 0.000 0.935 153 F CB 2.443 41.385 39.000 -0.097 0.000 1.232 153 F HN 0.594 nan 8.300 nan 0.000 0.445 154 D N -0.024 120.347 120.400 -0.048 0.000 2.529 154 D HA 0.232 4.873 4.640 0.003 0.000 0.273 154 D C 0.989 177.392 176.300 0.172 0.000 1.197 154 D CA -0.468 53.477 54.000 -0.092 0.000 1.070 154 D CB 0.238 40.951 40.800 -0.145 0.000 1.134 154 D HN 0.464 nan 8.370 nan 0.000 0.590 155 C N -0.428 119.042 119.300 0.284 0.000 2.442 155 C HA -0.141 4.321 4.460 0.003 0.000 0.279 155 C C 2.935 178.010 174.990 0.142 0.000 1.237 155 C CA 1.916 61.067 59.018 0.221 0.000 1.722 155 C CB -1.338 26.564 27.740 0.269 0.000 2.056 155 C HN 0.820 nan 8.230 nan 0.000 0.469 156 S N 1.082 116.868 115.700 0.143 0.000 2.399 156 S HA -0.062 4.410 4.470 0.003 0.000 0.231 156 S C 1.992 176.674 174.600 0.137 0.000 1.022 156 S CA 1.665 59.940 58.200 0.125 0.000 0.983 156 S CB -1.011 62.264 63.200 0.125 0.000 0.803 156 S HN 0.637 nan 8.310 nan 0.000 0.480 157 G N 1.877 110.765 108.800 0.148 0.000 2.440 157 G HA2 -0.124 3.838 3.960 0.003 0.000 0.218 157 G HA3 -0.124 3.838 3.960 0.003 0.000 0.218 157 G C 1.359 176.405 174.900 0.244 0.000 1.154 157 G CA 1.036 46.270 45.100 0.223 0.000 0.767 157 G HN 0.475 nan 8.290 nan 0.000 0.552 158 L N 0.358 121.605 121.223 0.041 0.000 2.005 158 L HA 0.035 4.376 4.340 0.003 0.000 0.207 158 L C 2.738 179.586 176.870 -0.036 0.000 1.072 158 L CA 1.619 56.248 54.840 -0.350 0.000 0.744 158 L CB -0.478 41.349 42.059 -0.386 0.000 0.895 158 L HN 0.078 nan 8.230 nan 0.000 0.433 159 M N -0.477 119.162 119.600 0.065 0.000 2.089 159 M HA -0.272 4.209 4.480 0.003 0.000 0.257 159 M C 2.484 178.969 176.300 0.308 0.000 1.071 159 M CA 1.834 57.249 55.300 0.192 0.000 1.096 159 M CB -1.522 31.196 32.600 0.197 0.000 1.330 159 M HN 0.335 nan 8.290 nan 0.000 0.403 160 R N -0.873 119.776 120.500 0.249 0.000 2.073 160 R HA -0.214 4.128 4.340 0.003 0.000 0.234 160 R C 2.419 178.874 176.300 0.258 0.000 1.134 160 R CA 1.729 57.981 56.100 0.254 0.000 0.952 160 R CB -0.564 29.858 30.300 0.204 0.000 0.850 160 R HN 0.413 nan 8.270 nan 0.000 0.433 161 Y N 0.329 120.707 120.300 0.129 0.000 2.165 161 Y HA -0.114 4.436 4.550 0.001 0.000 0.286 161 Y C 1.986 177.923 175.900 0.061 0.000 1.155 161 Y CA 1.826 59.997 58.100 0.119 0.000 1.164 161 Y CB -0.841 37.715 38.460 0.160 0.000 0.978 161 Y HN 0.136 nan 8.280 nan 0.000 0.513 162 G N -0.068 108.664 108.800 -0.114 0.000 2.491 162 G HA2 -0.313 3.649 3.960 0.003 0.000 0.218 162 G HA3 -0.313 3.649 3.960 0.003 0.000 0.218 162 G C 1.460 176.201 174.900 -0.266 0.000 1.180 162 G CA 1.223 46.144 45.100 -0.298 0.000 0.774 162 G HN 0.475 nan 8.290 nan 0.000 0.562 163 F N 1.743 121.664 119.950 -0.047 0.000 2.293 163 F HA 0.126 4.654 4.527 0.002 0.000 0.300 163 F C 2.997 178.782 175.800 -0.025 0.000 1.086 163 F CA 0.714 58.708 58.000 -0.009 0.000 1.375 163 F CB -0.225 38.788 39.000 0.021 0.000 1.045 163 F HN 0.237 nan 8.300 nan 0.000 0.516 164 A N 0.268 123.154 122.820 0.110 0.000 2.024 164 A HA -0.116 4.206 4.320 0.003 0.000 0.220 164 A C 2.550 180.131 177.584 -0.004 0.000 1.164 164 A CA 1.669 53.735 52.037 0.049 0.000 0.643 164 A CB -1.567 17.455 19.000 0.037 0.000 0.806 164 A HN 0.401 nan 8.150 nan 0.000 0.451 165 G N -0.557 108.207 108.800 -0.060 0.000 2.470 165 G HA2 -0.006 3.956 3.960 0.003 0.000 0.220 165 G HA3 -0.006 3.956 3.960 0.003 0.000 0.220 165 G C 1.138 176.041 174.900 0.006 0.000 1.121 165 G CA 1.473 46.585 45.100 0.021 0.000 0.766 165 G HN 1.129 nan 8.290 nan 0.000 0.553 166 V N -3.568 116.340 119.914 -0.011 0.000 3.214 166 V HA 0.654 4.775 4.120 0.003 0.000 0.330 166 V C 1.409 177.493 176.094 -0.017 0.000 1.403 166 V CA 0.284 62.537 62.300 -0.078 0.000 1.143 166 V CB -0.306 31.491 31.823 -0.043 0.000 1.098 166 V HN 0.921 nan 8.190 nan 0.000 0.463 167 G N 0.302 109.107 108.800 0.009 0.000 2.157 167 G HA2 -0.207 3.754 3.960 0.003 0.000 0.248 167 G HA3 -0.207 3.754 3.960 0.003 0.000 0.248 167 G C 0.041 174.966 174.900 0.042 0.000 0.979 167 G CA 0.032 45.141 45.100 0.015 0.000 0.650 167 G HN 0.870 nan 8.290 nan 0.000 0.529 168 V N 1.411 121.377 119.914 0.086 0.000 2.383 168 V HA 0.635 4.757 4.120 0.003 0.000 0.275 168 V C 0.396 176.540 176.094 0.083 0.000 1.036 168 V CA -0.635 61.715 62.300 0.083 0.000 0.889 168 V CB 1.566 33.465 31.823 0.128 0.000 0.985 168 V HN 0.468 nan 8.190 nan 0.000 0.459 169 L N 8.205 129.453 121.223 0.041 0.000 2.257 169 L HA 0.639 4.980 4.340 0.003 0.000 0.290 169 L C -0.240 176.636 176.870 0.011 0.000 1.044 169 L CA 0.197 55.062 54.840 0.042 0.000 0.810 169 L CB 0.682 42.763 42.059 0.036 0.000 1.193 169 L HN 0.675 nan 8.230 nan 0.000 0.425 170 I N 2.952 123.530 120.570 0.014 0.000 2.822 170 I HA 0.754 4.925 4.170 0.003 0.000 0.312 170 I C -2.319 173.819 176.117 0.036 0.000 1.011 170 I CA -2.503 58.784 61.300 -0.021 0.000 1.105 170 I CB 1.298 39.233 38.000 -0.109 0.000 1.291 170 I HN 0.398 nan 8.210 nan 0.000 0.474 171 P HA 0.167 nan 4.420 nan 0.000 0.271 171 P C -0.068 177.299 177.300 0.113 0.000 1.244 171 P CA -0.288 62.861 63.100 0.082 0.000 0.793 171 P CB 0.558 32.315 31.700 0.096 0.000 0.984 172 R N 0.903 121.482 120.500 0.131 0.000 2.090 172 R HA 0.060 4.401 4.340 0.003 0.000 0.228 172 R C 0.314 176.738 176.300 0.207 0.000 1.110 172 R CA 0.982 57.166 56.100 0.140 0.000 0.973 172 R CB -0.935 29.427 30.300 0.104 0.000 0.869 172 R HN 0.422 nan 8.270 nan 0.000 0.440 173 F N 0.913 120.902 119.950 0.064 0.000 2.408 173 F HA 0.226 4.754 4.527 0.002 0.000 0.344 173 F C 1.254 177.142 175.800 0.147 0.000 1.112 173 F CA -0.906 57.142 58.000 0.081 0.000 1.096 173 F CB 1.330 40.368 39.000 0.064 0.000 1.129 173 F HN 0.166 nan 8.300 nan 0.000 0.486 174 S N 3.026 118.514 115.700 -0.354 0.000 2.402 174 S HA -0.146 4.326 4.470 0.003 0.000 0.233 174 S C 2.083 176.481 174.600 -0.337 0.000 1.030 174 S CA 1.151 59.248 58.200 -0.172 0.000 1.003 174 S CB -1.246 61.934 63.200 -0.034 0.000 0.813 174 S HN 0.863 nan 8.310 nan 0.000 0.477 175 G N 1.597 109.626 108.800 -1.284 0.000 2.408 175 G HA2 -0.135 3.826 3.960 0.003 0.000 0.217 175 G HA3 -0.135 3.826 3.960 0.003 0.000 0.217 175 G C 1.139 175.952 174.900 -0.145 0.000 1.150 175 G CA 0.960 45.646 45.100 -0.690 0.000 0.776 175 G HN 0.533 nan 8.290 nan 0.000 0.542 176 D N 0.143 120.524 120.400 -0.033 0.000 2.249 176 D HA -0.012 4.630 4.640 0.003 0.000 0.205 176 D C 2.640 178.974 176.300 0.058 0.000 0.962 176 D CA 0.404 54.466 54.000 0.104 0.000 0.860 176 D CB -0.133 40.785 40.800 0.197 0.000 0.955 176 D HN 0.375 nan 8.370 nan 0.000 0.505 177 Q N -0.272 119.577 119.800 0.082 0.000 2.170 177 Q HA -0.192 4.150 4.340 0.003 0.000 0.203 177 Q C 1.868 177.958 176.000 0.151 0.000 0.976 177 Q CA 0.824 56.724 55.803 0.160 0.000 0.858 177 Q CB -0.224 28.688 28.738 0.289 0.000 0.907 177 Q HN 0.341 nan 8.270 nan 0.000 0.433 178 Y N 1.962 122.105 120.300 -0.261 0.000 2.193 178 Y HA -0.201 4.350 4.550 0.002 0.000 0.285 178 Y C 1.290 177.050 175.900 -0.234 0.000 1.166 178 Y CA 1.366 58.978 58.100 -0.812 0.000 1.181 178 Y CB 0.038 37.969 38.460 -0.882 0.000 0.976 178 Y HN 0.101 nan 8.280 nan 0.000 0.520 179 N N -0.287 118.309 118.700 -0.173 0.000 2.268 179 N HA 0.175 4.917 4.740 0.003 0.000 0.204 179 N C 0.982 176.359 175.510 -0.222 0.000 1.124 179 N CA 0.746 53.646 53.050 -0.251 0.000 0.838 179 N CB 0.250 38.672 38.487 -0.108 0.000 0.994 179 N HN 0.378 nan 8.380 nan 0.000 0.489 180 A N -0.334 122.389 122.820 -0.162 0.000 2.275 180 A HA 0.520 4.842 4.320 0.003 0.000 0.212 180 A C 1.095 178.581 177.584 -0.163 0.000 1.201 180 A CA 0.394 52.352 52.037 -0.131 0.000 0.843 180 A CB 0.167 19.116 19.000 -0.086 0.000 0.873 180 A HN 0.275 nan 8.150 nan 0.000 0.492 181 G N -1.162 107.511 108.800 -0.211 0.000 2.731 181 G HA2 0.471 4.433 3.960 0.003 0.000 0.309 181 G HA3 0.471 4.433 3.960 0.003 0.000 0.309 181 G C -1.041 173.686 174.900 -0.288 0.000 1.273 181 G CA -0.817 44.165 45.100 -0.197 0.000 0.798 181 G HN 0.135 nan 8.290 nan 0.000 0.509 182 R N 0.165 120.533 120.500 -0.221 0.000 2.357 182 R HA 0.302 4.644 4.340 0.003 0.000 0.296 182 R C -0.567 175.596 176.300 -0.228 0.000 1.052 182 R CA -0.301 55.640 56.100 -0.266 0.000 0.988 182 R CB 0.215 30.413 30.300 -0.169 0.000 1.025 182 R HN 0.676 nan 8.270 nan 0.000 0.469 183 H N 3.378 122.252 119.070 -0.328 0.000 2.767 183 H HA 0.164 4.722 4.556 0.003 0.000 0.316 183 H C -0.012 175.142 175.328 -0.292 0.000 1.059 183 H CA -0.412 55.391 56.048 -0.409 0.000 1.461 183 H CB 0.868 30.136 29.762 -0.824 0.000 1.475 183 H HN 0.190 nan 8.280 nan 0.000 0.531 184 I N 5.586 126.207 120.570 0.085 0.000 2.433 184 I HA 0.217 4.388 4.170 0.003 0.000 0.292 184 I C -2.310 174.003 176.117 0.327 0.000 1.001 184 I CA -3.129 58.249 61.300 0.131 0.000 1.119 184 I CB 1.318 39.383 38.000 0.107 0.000 1.289 184 I HN 0.375 nan 8.210 nan 0.000 0.438 185 P HA 0.086 nan 4.420 nan 0.000 0.268 185 P C 0.658 178.029 177.300 0.118 0.000 1.205 185 P CA -0.211 63.050 63.100 0.269 0.000 0.771 185 P CB 0.593 32.402 31.700 0.181 0.000 0.858 186 Q N 2.369 122.188 119.800 0.031 0.000 2.156 186 Q HA -0.231 4.110 4.340 0.003 0.000 0.211 186 Q C 1.109 177.106 176.000 -0.004 0.000 0.995 186 Q CA 2.133 57.923 55.803 -0.022 0.000 0.877 186 Q CB -0.822 27.874 28.738 -0.070 0.000 0.920 186 Q HN 0.653 nan 8.270 nan 0.000 0.416 187 D N -1.158 119.252 120.400 0.017 0.000 2.349 187 D HA -0.091 4.551 4.640 0.003 0.000 0.224 187 D C 0.793 177.121 176.300 0.045 0.000 1.029 187 D CA 0.406 54.421 54.000 0.026 0.000 0.879 187 D CB -0.157 40.656 40.800 0.022 0.000 0.906 187 D HN 0.276 nan 8.370 nan 0.000 0.528 188 Q N -0.285 119.549 119.800 0.056 0.000 2.159 188 Q HA 0.391 4.733 4.340 0.003 0.000 0.217 188 Q C 0.080 176.131 176.000 0.084 0.000 0.818 188 Q CA -0.359 55.481 55.803 0.062 0.000 1.008 188 Q CB 1.286 30.056 28.738 0.053 0.000 1.148 188 Q HN 0.278 nan 8.270 nan 0.000 0.491 189 A N 1.664 124.539 122.820 0.092 0.000 2.561 189 A HA 0.149 4.471 4.320 0.003 0.000 0.234 189 A C -0.018 177.735 177.584 0.282 0.000 1.055 189 A CA 0.639 52.760 52.037 0.140 0.000 0.756 189 A CB 0.238 19.234 19.000 -0.006 0.000 0.986 189 A HN 0.275 nan 8.150 nan 0.000 0.505 190 R N 1.083 121.791 120.500 0.346 0.000 2.604 190 R HA 0.318 4.660 4.340 0.003 0.000 0.281 190 R C -0.197 176.231 176.300 0.214 0.000 1.020 190 R CA -0.897 55.347 56.100 0.240 0.000 0.899 190 R CB 1.390 31.757 30.300 0.112 0.000 1.205 190 R HN 0.961 nan 8.270 nan 0.000 0.450 191 R N 1.421 121.910 120.500 -0.019 0.000 2.481 191 R HA -0.112 4.229 4.340 0.003 0.000 0.291 191 R C 0.658 177.010 176.300 0.086 0.000 0.934 191 R CA 2.304 58.345 56.100 -0.099 0.000 1.116 191 R CB -0.049 30.194 30.300 -0.095 0.000 0.895 191 R HN 0.924 nan 8.270 nan 0.000 0.410 192 G N 2.872 111.728 108.800 0.093 0.000 2.258 192 G HA2 -0.236 3.725 3.960 0.003 0.000 0.233 192 G HA3 -0.236 3.725 3.960 0.003 0.000 0.233 192 G C -0.391 174.648 174.900 0.232 0.000 1.006 192 G CA 0.124 45.317 45.100 0.156 0.000 0.620 192 G HN 0.683 nan 8.290 nan 0.000 0.511 193 D N 1.177 121.721 120.400 0.241 0.000 2.424 193 D HA 0.420 5.062 4.640 0.003 0.000 0.244 193 D C 1.127 177.574 176.300 0.245 0.000 1.134 193 D CA 0.089 54.238 54.000 0.248 0.000 0.881 193 D CB 0.796 41.743 40.800 0.245 0.000 1.191 193 D HN 0.343 nan 8.370 nan 0.000 0.445 194 L N 2.630 123.989 121.223 0.227 0.000 2.371 194 L HA 0.326 4.668 4.340 0.003 0.000 0.272 194 L C 0.444 177.336 176.870 0.037 0.000 1.124 194 L CA -0.406 54.494 54.840 0.101 0.000 0.816 194 L CB 0.611 42.716 42.059 0.078 0.000 1.129 194 L HN 0.177 nan 8.230 nan 0.000 0.448 195 I N 2.530 123.005 120.570 -0.159 0.000 2.377 195 I HA 0.359 4.530 4.170 0.003 0.000 0.293 195 I C -0.638 175.260 176.117 -0.364 0.000 0.987 195 I CA -0.284 60.926 61.300 -0.149 0.000 1.185 195 I CB 1.412 39.342 38.000 -0.118 0.000 1.341 195 I HN 0.307 nan 8.210 nan 0.000 0.455 196 F N 4.827 124.693 119.950 -0.139 0.000 2.556 196 F HA 0.590 5.119 4.527 0.003 0.000 0.327 196 F C -0.587 174.981 175.800 -0.386 0.000 1.059 196 F CA -0.636 57.286 58.000 -0.130 0.000 0.953 196 F CB 1.447 40.395 39.000 -0.088 0.000 1.227 196 F HN 0.193 nan 8.300 nan 0.000 0.478 197 Y N -0.037 120.368 120.300 0.176 0.000 2.512 197 Y HA 0.627 5.179 4.550 0.003 0.000 0.348 197 Y C 0.406 176.327 175.900 0.035 0.000 0.990 197 Y CA -1.107 57.058 58.100 0.108 0.000 1.033 197 Y CB 2.093 40.675 38.460 0.202 0.000 1.259 197 Y HN 0.877 nan 8.280 nan 0.000 0.461 198 G N 2.343 111.229 108.800 0.143 0.000 2.755 198 G HA2 -0.145 3.816 3.960 0.003 0.000 0.686 198 G HA3 -0.145 3.816 3.960 0.003 0.000 0.686 198 G C -3.175 171.691 174.900 -0.056 0.000 1.427 198 G CA -1.593 43.530 45.100 0.038 0.000 0.873 198 G HN 0.399 nan 8.290 nan 0.000 0.580 199 P HA 0.323 nan 4.420 nan 0.000 0.260 199 P C 1.135 178.342 177.300 -0.156 0.000 1.185 199 P CA 2.000 65.049 63.100 -0.087 0.000 0.763 199 P CB 0.442 32.125 31.700 -0.028 0.000 0.776 200 G N 3.535 112.159 108.800 -0.293 0.000 2.233 200 G HA2 -0.170 3.792 3.960 0.003 0.000 0.270 200 G HA3 -0.170 3.792 3.960 0.003 0.000 0.270 200 G C 0.880 175.321 174.900 -0.764 0.000 1.011 200 G CA 0.627 45.426 45.100 -0.501 0.000 0.762 200 G HN 1.047 nan 8.290 nan 0.000 0.511 201 G N -1.463 106.969 108.800 -0.613 0.000 2.147 201 G HA2 -0.019 3.943 3.960 0.003 0.000 0.244 201 G HA3 -0.019 3.943 3.960 0.003 0.000 0.244 201 G C 1.380 176.211 174.900 -0.114 0.000 1.005 201 G CA 1.479 46.391 45.100 -0.313 0.000 0.713 201 G HN 2.212 nan 8.290 nan 0.000 0.515 202 S N -1.407 114.231 115.700 -0.103 0.000 2.515 202 S HA 0.048 4.520 4.470 0.003 0.000 0.231 202 S C 1.767 176.409 174.600 0.070 0.000 0.987 202 S CA 1.462 59.660 58.200 -0.003 0.000 0.936 202 S CB 0.213 63.511 63.200 0.164 0.000 0.766 202 S HN 0.731 nan 8.310 nan 0.000 0.528 203 Q N 0.242 120.056 119.800 0.024 0.000 2.387 203 Q HA 0.138 4.479 4.340 0.003 0.000 0.208 203 Q C -0.246 175.630 176.000 -0.206 0.000 0.935 203 Q CA 0.472 56.219 55.803 -0.093 0.000 0.891 203 Q CB 0.448 29.089 28.738 -0.163 0.000 1.007 203 Q HN 0.587 nan 8.270 nan 0.000 0.548 204 H N -1.033 118.154 119.070 0.194 0.000 2.961 204 H HA 0.521 5.079 4.556 0.002 0.000 0.371 204 H C -1.696 173.729 175.328 0.162 0.000 1.190 204 H CA -0.587 55.572 56.048 0.185 0.000 1.138 204 H CB 1.923 31.785 29.762 0.167 0.000 1.816 204 H HN 0.064 nan 8.280 nan 0.000 0.551 205 V N 2.010 122.041 119.914 0.196 0.000 2.808 205 V HA 0.629 4.750 4.120 0.003 0.000 0.308 205 V C -0.827 175.240 176.094 -0.044 0.000 1.099 205 V CA -0.249 61.972 62.300 -0.133 0.000 0.920 205 V CB 2.045 33.681 31.823 -0.312 0.000 1.014 205 V HN 1.076 nan 8.190 nan 0.000 0.425 206 T N 3.391 117.890 114.554 -0.092 0.000 2.864 206 T HA 0.680 5.032 4.350 0.003 0.000 0.299 206 T C -0.732 173.969 174.700 0.002 0.000 1.166 206 T CA -0.802 61.300 62.100 0.003 0.000 1.007 206 T CB 1.721 70.636 68.868 0.079 0.000 1.219 206 T HN 1.001 nan 8.240 nan 0.000 0.506 207 M N 2.886 122.517 119.600 0.052 0.000 2.113 207 M HA 0.506 4.988 4.480 0.003 0.000 0.352 207 M C -1.398 174.997 176.300 0.158 0.000 1.170 207 M CA -0.923 54.432 55.300 0.091 0.000 1.053 207 M CB 0.528 33.156 32.600 0.046 0.000 1.601 207 M HN 0.715 nan 8.290 nan 0.000 0.459 208 Y N 5.935 126.255 120.300 0.034 0.000 2.537 208 Y HA 0.238 4.790 4.550 0.003 0.000 0.339 208 Y C -0.035 175.886 175.900 0.036 0.000 1.066 208 Y CA -0.061 58.061 58.100 0.038 0.000 1.357 208 Y CB 0.402 38.892 38.460 0.050 0.000 1.175 208 Y HN 0.855 nan 8.280 nan 0.000 0.525 209 L N 5.398 126.498 121.223 -0.206 0.000 2.592 209 L HA 0.266 4.608 4.340 0.003 0.000 0.227 209 L C 1.203 177.773 176.870 -0.500 0.000 1.127 209 L CA 0.420 55.102 54.840 -0.263 0.000 0.884 209 L CB -0.840 41.150 42.059 -0.114 0.000 1.065 209 L HN 0.964 nan 8.230 nan 0.000 0.457 210 G N 0.150 108.209 108.800 -1.236 0.000 2.781 210 G HA2 -0.254 3.707 3.960 0.003 0.000 0.683 210 G HA3 -0.254 3.707 3.960 0.003 0.000 0.683 210 G C 0.218 174.882 174.900 -0.393 0.000 1.390 210 G CA -0.252 44.268 45.100 -0.966 0.000 0.850 210 G HN 0.307 nan 8.290 nan 0.000 0.557 211 N N -0.736 117.915 118.700 -0.081 0.000 2.741 211 N HA -0.175 4.567 4.740 0.003 0.000 0.250 211 N C 1.547 177.132 175.510 0.125 0.000 1.115 211 N CA 2.712 55.784 53.050 0.037 0.000 0.724 211 N CB -1.054 37.424 38.487 -0.016 0.000 1.090 211 N HN 2.671 nan 8.380 nan 0.000 0.558 212 G N -0.470 108.512 108.800 0.303 0.000 2.221 212 G HA2 -0.308 3.654 3.960 0.003 0.000 0.265 212 G HA3 -0.308 3.654 3.960 0.003 0.000 0.265 212 G C -0.221 174.802 174.900 0.205 0.000 1.041 212 G CA 0.769 46.027 45.100 0.263 0.000 0.807 212 G HN 0.457 nan 8.290 nan 0.000 0.502 213 Q N -0.718 119.219 119.800 0.230 0.000 2.394 213 Q HA 0.781 5.123 4.340 0.003 0.000 0.273 213 Q C 0.496 176.615 176.000 0.198 0.000 1.089 213 Q CA -0.442 55.444 55.803 0.138 0.000 0.812 213 Q CB 1.958 30.726 28.738 0.049 0.000 1.353 213 Q HN 0.736 nan 8.270 nan 0.000 0.438 214 M N 0.062 119.748 119.600 0.143 0.000 2.658 214 M HA 0.689 5.170 4.480 0.003 0.000 0.295 214 M C -1.239 175.099 176.300 0.065 0.000 1.248 214 M CA -1.335 54.050 55.300 0.142 0.000 0.843 214 M CB 2.062 34.758 32.600 0.159 0.000 1.749 214 M HN 0.368 nan 8.290 nan 0.000 0.464 215 L N 2.245 123.498 121.223 0.049 0.000 2.313 215 L HA 0.669 5.011 4.340 0.003 0.000 0.283 215 L C -1.105 175.773 176.870 0.014 0.000 1.013 215 L CA 0.410 55.259 54.840 0.015 0.000 0.816 215 L CB 1.412 43.465 42.059 -0.009 0.000 1.236 215 L HN 0.919 nan 8.230 nan 0.000 0.419 216 E N 3.436 123.640 120.200 0.007 0.000 2.390 216 E HA 0.646 4.998 4.350 0.003 0.000 0.277 216 E C -0.498 176.124 176.600 0.037 0.000 0.939 216 E CA -0.444 55.965 56.400 0.016 0.000 0.769 216 E CB 1.344 31.039 29.700 -0.009 0.000 1.251 216 E HN 0.467 nan 8.360 nan 0.000 0.450 217 A N 1.724 124.599 122.820 0.092 0.000 1.898 217 A HA 0.014 4.336 4.320 0.003 0.000 0.214 217 A C 1.435 179.165 177.584 0.244 0.000 1.183 217 A CA 1.038 53.185 52.037 0.184 0.000 0.622 217 A CB -0.155 19.006 19.000 0.267 0.000 0.824 217 A HN 0.399 nan 8.150 nan 0.000 0.444 218 S N 0.364 116.168 115.700 0.174 0.000 2.921 218 S HA 0.513 4.984 4.470 0.003 0.000 0.244 218 S C 0.258 174.799 174.600 -0.099 0.000 1.291 218 S CA -0.077 58.111 58.200 -0.019 0.000 1.010 218 S CB -0.494 62.504 63.200 -0.337 0.000 1.255 218 S HN 0.648 nan 8.310 nan 0.000 0.492 219 G N 1.358 110.133 108.800 -0.043 0.000 2.461 219 G HA2 0.466 4.428 3.960 0.003 0.000 0.329 219 G HA3 0.466 4.428 3.960 0.003 0.000 0.329 219 G C -0.245 174.624 174.900 -0.052 0.000 1.170 219 G CA -0.614 44.450 45.100 -0.061 0.000 0.935 219 G HN 0.536 nan 8.290 nan 0.000 0.492 220 S N -0.632 115.036 115.700 -0.054 0.000 2.642 220 S HA 0.279 4.751 4.470 0.003 0.000 0.308 220 S C 1.417 176.006 174.600 -0.018 0.000 1.255 220 S CA 1.357 59.532 58.200 -0.040 0.000 1.057 220 S CB -0.148 63.031 63.200 -0.035 0.000 0.785 220 S HN 2.300 nan 8.310 nan 0.000 0.500 221 A N 3.112 125.926 122.820 -0.011 0.000 3.168 221 A HA -0.030 4.292 4.320 0.003 0.000 0.249 221 A C 1.431 179.032 177.584 0.028 0.000 1.280 221 A CA 0.999 53.041 52.037 0.008 0.000 1.128 221 A CB -2.532 16.475 19.000 0.011 0.000 1.160 221 A HN 2.634 nan 8.150 nan 0.000 0.900 222 G N -1.000 107.811 108.800 0.018 0.000 2.396 222 G HA2 -0.129 3.833 3.960 0.003 0.000 0.288 222 G HA3 -0.129 3.833 3.960 0.003 0.000 0.288 222 G C -0.097 174.889 174.900 0.143 0.000 0.926 222 G CA 1.649 46.788 45.100 0.066 0.000 1.211 222 G HN 1.278 nan 8.290 nan 0.000 0.496 223 K N -1.198 119.269 120.400 0.112 0.000 2.512 223 K HA 0.544 4.866 4.320 0.003 0.000 0.263 223 K C 0.122 176.785 176.600 0.105 0.000 0.966 223 K CA -1.173 55.183 56.287 0.115 0.000 0.851 223 K CB 2.313 34.855 32.500 0.070 0.000 1.395 223 K HN 0.037 nan 8.250 nan 0.000 0.440 224 V N 1.777 121.755 119.914 0.107 0.000 2.540 224 V HA 0.110 4.232 4.120 0.003 0.000 0.297 224 V C 0.386 176.501 176.094 0.035 0.000 1.024 224 V CA 0.780 63.120 62.300 0.067 0.000 1.105 224 V CB 0.693 32.544 31.823 0.046 0.000 0.938 224 V HN 0.847 nan 8.190 nan 0.000 0.482 225 T N 3.830 118.396 114.554 0.019 0.000 2.665 225 T HA 0.526 4.878 4.350 0.003 0.000 0.303 225 T C -1.440 173.261 174.700 0.000 0.000 1.334 225 T CA -0.379 61.726 62.100 0.007 0.000 1.011 225 T CB 1.782 70.654 68.868 0.007 0.000 1.573 225 T HN 0.280 nan 8.240 nan 0.000 0.492 226 V N 2.739 122.652 119.914 -0.001 0.000 2.384 226 V HA 0.702 4.824 4.120 0.003 0.000 0.287 226 V C -0.280 175.816 176.094 0.004 0.000 1.020 226 V CA -0.406 61.895 62.300 0.002 0.000 0.850 226 V CB 1.184 33.007 31.823 -0.001 0.000 0.987 226 V HN 0.923 nan 8.190 nan 0.000 0.436 227 S N 5.968 121.674 115.700 0.011 0.000 2.599 227 S HA 0.685 5.157 4.470 0.003 0.000 0.294 227 S C -2.892 171.726 174.600 0.031 0.000 1.094 227 S CA -1.504 56.700 58.200 0.008 0.000 0.931 227 S CB 2.191 65.381 63.200 -0.016 0.000 1.093 227 S HN 0.484 nan 8.310 nan 0.000 0.488 228 P HA 0.165 nan 4.420 nan 0.000 0.269 228 P C -0.742 176.593 177.300 0.057 0.000 1.209 228 P CA -0.404 62.724 63.100 0.046 0.000 0.776 228 P CB 0.280 31.998 31.700 0.029 0.000 0.876 229 V N 4.208 124.173 119.914 0.085 0.000 2.673 229 V HA 0.021 4.143 4.120 0.003 0.000 0.303 229 V C 1.103 177.248 176.094 0.086 0.000 1.046 229 V CA 0.439 62.794 62.300 0.092 0.000 1.126 229 V CB -0.425 31.426 31.823 0.046 0.000 0.934 229 V HN 0.462 nan 8.190 nan 0.000 0.487 230 R N 3.856 124.445 120.500 0.147 0.000 2.540 230 R HA 0.445 4.787 4.340 0.003 0.000 0.287 230 R C 0.311 176.742 176.300 0.218 0.000 0.980 230 R CA -0.975 55.198 56.100 0.122 0.000 0.966 230 R CB 1.423 31.722 30.300 -0.001 0.000 1.106 230 R HN 0.506 nan 8.270 nan 0.000 0.480 231 K N 0.829 121.306 120.400 0.128 0.000 2.141 231 K HA 0.140 4.461 4.320 0.003 0.000 0.202 231 K C -1.630 175.051 176.600 0.135 0.000 1.045 231 K CA 0.366 56.716 56.287 0.105 0.000 0.971 231 K CB -1.014 31.512 32.500 0.044 0.000 0.795 231 K HN 0.425 nan 8.250 nan 0.000 0.459 232 P HA 0.063 nan 4.420 nan 0.000 0.261 232 P C 0.606 178.028 177.300 0.203 0.000 1.183 232 P CA 1.231 64.395 63.100 0.105 0.000 0.761 232 P CB 0.295 32.030 31.700 0.058 0.000 0.785 233 G N 2.520 111.414 108.800 0.157 0.000 2.199 233 G HA2 -0.318 3.643 3.960 0.003 0.000 0.254 233 G HA3 -0.318 3.643 3.960 0.003 0.000 0.254 233 G C 0.263 175.277 174.900 0.191 0.000 0.982 233 G CA 0.047 45.265 45.100 0.196 0.000 0.632 233 G HN 0.598 nan 8.290 nan 0.000 0.529 234 M N 3.072 122.731 119.600 0.099 0.000 2.238 234 M HA 0.405 4.887 4.480 0.003 0.000 0.350 234 M C 1.372 177.563 176.300 -0.182 0.000 1.321 234 M CA 0.749 55.898 55.300 -0.252 0.000 1.097 234 M CB 0.415 32.818 32.600 -0.329 0.000 1.713 234 M HN 0.543 nan 8.290 nan 0.000 0.455 235 T N 3.096 117.526 114.554 -0.206 0.000 2.918 235 T HA 0.300 4.652 4.350 0.003 0.000 0.302 235 T C -1.982 172.612 174.700 -0.176 0.000 1.045 235 T CA -1.468 60.523 62.100 -0.182 0.000 1.114 235 T CB 0.607 69.313 68.868 -0.269 0.000 0.965 235 T HN 0.543 nan 8.240 nan 0.000 0.540 236 P HA 0.002 nan 4.420 nan 0.000 0.216 236 P C -0.167 176.813 177.300 -0.533 0.000 1.150 236 P CA 1.069 63.891 63.100 -0.465 0.000 0.843 236 P CB -0.042 31.229 31.700 -0.716 0.000 0.787 237 F N -2.091 117.844 119.950 -0.024 0.000 2.492 237 F HA 0.366 4.895 4.527 0.003 0.000 0.327 237 F C 0.715 176.569 175.800 0.090 0.000 1.079 237 F CA -1.293 56.688 58.000 -0.032 0.000 0.967 237 F CB 0.382 39.244 39.000 -0.230 0.000 1.169 237 F HN -0.354 nan 8.300 nan 0.000 0.472 238 L N 0.775 122.184 121.223 0.310 0.000 2.469 238 L HA 0.573 4.914 4.340 0.003 0.000 0.253 238 L C 0.207 177.278 176.870 0.334 0.000 1.143 238 L CA -0.025 55.010 54.840 0.325 0.000 0.804 238 L CB 0.908 43.084 42.059 0.196 0.000 1.214 238 L HN 0.545 nan 8.230 nan 0.000 0.476 239 T N 0.638 115.431 114.554 0.399 0.000 2.840 239 T HA 0.404 4.756 4.350 0.003 0.000 0.287 239 T C -0.492 174.315 174.700 0.180 0.000 0.991 239 T CA -0.563 61.695 62.100 0.263 0.000 0.964 239 T CB 1.079 70.113 68.868 0.277 0.000 0.954 239 T HN 0.379 nan 8.240 nan 0.000 0.438 240 R N 3.916 124.461 120.500 0.075 0.000 2.221 240 R HA 0.376 4.718 4.340 0.003 0.000 0.327 240 R C 0.567 176.864 176.300 -0.004 0.000 1.033 240 R CA -0.565 55.569 56.100 0.055 0.000 0.887 240 R CB 0.214 30.523 30.300 0.015 0.000 1.057 240 R HN 0.471 nan 8.270 nan 0.000 0.455 241 I N 4.768 125.339 120.570 0.001 0.000 2.556 241 I HA 0.053 4.224 4.170 0.003 0.000 0.251 241 I C 0.904 177.020 176.117 -0.002 0.000 1.105 241 I CA 0.705 61.935 61.300 -0.116 0.000 1.436 241 I CB -0.110 37.590 38.000 -0.499 0.000 1.139 241 I HN 0.598 nan 8.210 nan 0.000 0.438 242 I N 2.031 122.679 120.570 0.129 0.000 2.328 242 I HA 0.132 4.304 4.170 0.003 0.000 0.287 242 I C 0.719 176.903 176.117 0.112 0.000 1.012 242 I CA -0.288 61.105 61.300 0.156 0.000 1.195 242 I CB 1.417 39.576 38.000 0.264 0.000 1.350 242 I HN 0.005 nan 8.210 nan 0.000 0.464 243 E N 5.756 125.995 120.200 0.064 0.000 2.335 243 E HA -0.063 4.288 4.350 0.003 0.000 0.191 243 E C 0.161 176.778 176.600 0.028 0.000 1.150 243 E CA -0.120 56.284 56.400 0.007 0.000 1.001 243 E CB -0.470 29.228 29.700 -0.004 0.000 1.127 243 E HN 0.536 nan 8.360 nan 0.000 0.462 244 Y N 0.000 120.332 120.300 0.054 0.000 2.660 244 Y HA 0.000 4.552 4.550 0.003 0.000 0.201 244 Y CA 0.000 58.125 58.100 0.042 0.000 1.940 244 Y CB 0.000 38.483 38.460 0.039 0.000 1.050 244 Y HN 0.000 nan 8.280 nan 0.000 0.758