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 3pna_1_A DATA FIRST_RESID 112 DATA SEQUENCE VRKVIPKDYK TMAALAKAIE KNVLFSHLDD NERSDIFDAM FPVSFIAGET DATA SEQUENCE VIQQGDEGDN FYVIDQGEMD VYVNNEWATS VGEGGSFGEL ALIYGTPRAA DATA SEQUENCE TVKAKTNVKL WGIDRDSYRR ILMGSTLRK 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 112 V HA 0.000 nan 4.120 nan 0.000 0.244 112 V C 0.000 176.101 176.094 0.012 0.000 1.182 112 V CA 0.000 62.305 62.300 0.008 0.000 1.235 112 V CB 0.000 31.827 31.823 0.006 0.000 1.184 113 R N 2.274 122.782 120.500 0.014 0.000 2.410 113 R HA 0.617 4.961 4.340 0.007 0.000 0.288 113 R C -0.583 175.732 176.300 0.024 0.000 1.051 113 R CA -0.467 55.645 56.100 0.020 0.000 1.021 113 R CB 0.933 31.245 30.300 0.019 0.000 1.032 113 R HN 0.469 nan 8.270 nan 0.000 0.481 114 K N 2.444 122.864 120.400 0.033 0.000 2.297 114 K HA 0.209 4.533 4.320 0.007 0.000 0.286 114 K C -0.848 175.778 176.600 0.043 0.000 1.053 114 K CA -0.568 55.740 56.287 0.034 0.000 0.940 114 K CB 1.703 34.229 32.500 0.043 0.000 1.019 114 K HN 0.337 nan 8.250 nan 0.000 0.475 115 V N 5.432 125.368 119.914 0.037 0.000 2.350 115 V HA 0.263 4.387 4.120 0.007 0.000 0.285 115 V C -0.272 175.844 176.094 0.038 0.000 1.014 115 V CA -0.907 61.420 62.300 0.046 0.000 0.831 115 V CB 1.151 33.002 31.823 0.047 0.000 1.000 115 V HN 0.590 nan 8.190 nan 0.000 0.433 116 I N 7.518 128.114 120.570 0.043 0.000 2.321 116 I HA 0.407 4.581 4.170 0.007 0.000 0.291 116 I C -1.982 174.156 176.117 0.035 0.000 0.998 116 I CA -2.806 58.518 61.300 0.040 0.000 1.227 116 I CB 1.516 39.565 38.000 0.080 0.000 1.368 116 I HN 0.393 nan 8.210 nan 0.000 0.466 117 P HA 0.248 nan 4.420 nan 0.000 0.269 117 P C -0.753 176.570 177.300 0.039 0.000 1.209 117 P CA -0.218 62.907 63.100 0.042 0.000 0.776 117 P CB 1.182 32.905 31.700 0.039 0.000 0.876 118 K N 1.058 121.483 120.400 0.042 0.000 2.508 118 K HA 0.295 4.619 4.320 0.007 0.000 0.260 118 K C -0.414 176.224 176.600 0.064 0.000 0.949 118 K CA -0.806 55.500 56.287 0.031 0.000 0.834 118 K CB 1.579 34.051 32.500 -0.046 0.000 1.365 118 K HN 0.477 nan 8.250 nan 0.000 0.437 119 D N 0.116 120.556 120.400 0.066 0.000 2.423 119 D HA -0.042 4.602 4.640 0.007 0.000 0.255 119 D C 0.909 177.279 176.300 0.117 0.000 1.174 119 D CA -0.210 53.847 54.000 0.096 0.000 1.008 119 D CB 0.283 41.135 40.800 0.086 0.000 1.101 119 D HN 0.611 nan 8.370 nan 0.000 0.516 120 Y N 0.057 120.394 120.300 0.061 0.000 2.145 120 Y HA -0.212 4.342 4.550 0.007 0.000 0.286 120 Y C 2.499 178.444 175.900 0.075 0.000 1.145 120 Y CA 2.343 60.483 58.100 0.068 0.000 1.148 120 Y CB 0.050 38.542 38.460 0.053 0.000 0.981 120 Y HN 0.452 nan 8.280 nan 0.000 0.507 121 K N -0.583 119.741 120.400 -0.127 0.000 2.044 121 K HA -0.197 4.128 4.320 0.007 0.000 0.210 121 K C 1.868 178.379 176.600 -0.148 0.000 1.049 121 K CA 2.194 58.374 56.287 -0.178 0.000 0.927 121 K CB -0.339 32.155 32.500 -0.010 0.000 0.713 121 K HN 0.336 nan 8.250 nan 0.000 0.443 122 T N 1.302 115.827 114.554 -0.048 0.000 2.737 122 T HA -0.098 4.256 4.350 0.007 0.000 0.265 122 T C 1.860 176.519 174.700 -0.069 0.000 1.038 122 T CA 1.554 63.669 62.100 0.024 0.000 1.144 122 T CB -0.097 68.809 68.868 0.063 0.000 0.866 122 T HN 0.240 nan 8.240 nan 0.000 0.434 123 M N 1.014 120.558 119.600 -0.093 0.000 2.108 123 M HA -0.097 4.387 4.480 0.007 0.000 0.261 123 M C 2.839 179.127 176.300 -0.021 0.000 1.066 123 M CA 1.656 56.961 55.300 0.008 0.000 1.107 123 M CB -0.553 32.181 32.600 0.224 0.000 1.356 123 M HN 0.323 nan 8.290 nan 0.000 0.406 124 A N 0.397 123.040 122.820 -0.294 0.000 1.902 124 A HA -0.063 4.261 4.320 0.007 0.000 0.217 124 A C 2.373 179.907 177.584 -0.082 0.000 1.181 124 A CA 1.988 53.864 52.037 -0.269 0.000 0.623 124 A CB -0.920 17.725 19.000 -0.593 0.000 0.818 124 A HN 0.508 nan 8.150 nan 0.000 0.443 125 A N -0.546 122.251 122.820 -0.037 0.000 1.930 125 A HA 0.006 4.330 4.320 0.007 0.000 0.217 125 A C 2.195 179.808 177.584 0.047 0.000 1.175 125 A CA 1.382 53.489 52.037 0.116 0.000 0.627 125 A CB -0.524 18.651 19.000 0.291 0.000 0.815 125 A HN 0.466 nan 8.150 nan 0.000 0.443 126 L N -0.879 120.241 121.223 -0.173 0.000 2.027 126 L HA -0.195 4.149 4.340 0.007 0.000 0.206 126 L C 3.133 179.880 176.870 -0.205 0.000 1.074 126 L CA 1.140 55.669 54.840 -0.520 0.000 0.745 126 L CB -0.549 41.061 42.059 -0.749 0.000 0.898 126 L HN 0.468 nan 8.230 nan 0.000 0.433 127 A N -0.037 122.798 122.820 0.024 0.000 1.908 127 A HA -0.291 4.033 4.320 0.007 0.000 0.218 127 A C 2.355 179.924 177.584 -0.026 0.000 1.181 127 A CA 2.140 54.195 52.037 0.031 0.000 0.627 127 A CB -0.473 18.553 19.000 0.044 0.000 0.818 127 A HN 0.348 nan 8.150 nan 0.000 0.445 128 K N -0.440 119.958 120.400 -0.003 0.000 2.026 128 K HA -0.076 4.248 4.320 0.007 0.000 0.208 128 K C 2.192 178.815 176.600 0.038 0.000 1.048 128 K CA 1.211 57.514 56.287 0.027 0.000 0.929 128 K CB -0.348 32.186 32.500 0.056 0.000 0.713 128 K HN 0.363 nan 8.250 nan 0.000 0.439 129 A N 1.312 124.149 122.820 0.028 0.000 1.908 129 A HA -0.149 4.175 4.320 0.007 0.000 0.218 129 A C 2.083 179.696 177.584 0.048 0.000 1.181 129 A CA 1.573 53.669 52.037 0.098 0.000 0.627 129 A CB -0.591 18.466 19.000 0.095 0.000 0.818 129 A HN 0.362 nan 8.150 nan 0.000 0.445 130 I N -0.774 119.653 120.570 -0.237 0.000 2.394 130 I HA -0.202 3.972 4.170 0.007 0.000 0.251 130 I C 2.545 178.632 176.117 -0.050 0.000 1.136 130 I CA 1.530 62.592 61.300 -0.398 0.000 1.425 130 I CB -0.231 37.465 38.000 -0.506 0.000 1.079 130 I HN 0.499 nan 8.210 nan 0.000 0.425 131 E N 1.218 121.405 120.200 -0.020 0.000 2.208 131 E HA -0.174 4.180 4.350 0.007 0.000 0.193 131 E C 1.846 178.481 176.600 0.059 0.000 0.988 131 E CA 1.011 57.420 56.400 0.015 0.000 0.828 131 E CB 0.297 29.998 29.700 0.001 0.000 0.763 131 E HN 0.463 nan 8.360 nan 0.000 0.478 132 K N -0.231 120.226 120.400 0.095 0.000 2.350 132 K HA 0.088 4.412 4.320 0.007 0.000 0.196 132 K C 0.520 177.200 176.600 0.134 0.000 1.084 132 K CA -0.175 56.172 56.287 0.099 0.000 0.967 132 K CB 0.281 32.834 32.500 0.089 0.000 0.950 132 K HN -0.068 nan 8.250 nan 0.000 0.512 133 N N 1.077 119.909 118.700 0.220 0.000 2.470 133 N HA -0.031 4.713 4.740 0.007 0.000 0.268 133 N C 1.145 176.743 175.510 0.146 0.000 1.136 133 N CA -0.315 52.862 53.050 0.212 0.000 0.961 133 N CB 1.263 39.947 38.487 0.328 0.000 1.067 133 N HN -0.094 nan 8.380 nan 0.000 0.468 134 V N 2.533 122.487 119.914 0.066 0.000 2.688 134 V HA -0.185 3.939 4.120 0.007 0.000 0.256 134 V C 1.949 178.034 176.094 -0.014 0.000 1.084 134 V CA 1.133 63.453 62.300 0.033 0.000 1.103 134 V CB -0.900 30.943 31.823 0.034 0.000 0.688 134 V HN 0.653 nan 8.190 nan 0.000 0.480 135 L N 0.153 121.297 121.223 -0.130 0.000 2.081 135 L HA -0.072 4.272 4.340 0.007 0.000 0.212 135 L C 1.968 178.613 176.870 -0.375 0.000 1.080 135 L CA 2.133 56.772 54.840 -0.335 0.000 0.754 135 L CB -0.633 41.053 42.059 -0.620 0.000 0.893 135 L HN 0.400 nan 8.230 nan 0.000 0.433 136 F N -1.659 118.329 119.950 0.063 0.000 2.664 136 F HA 0.182 4.712 4.527 0.006 0.000 0.303 136 F C 2.293 178.096 175.800 0.004 0.000 1.092 136 F CA 0.443 58.463 58.000 0.034 0.000 1.305 136 F CB -0.968 38.047 39.000 0.024 0.000 1.054 136 F HN 0.133 nan 8.300 nan 0.000 0.565 137 S N -1.268 114.488 115.700 0.092 0.000 2.474 137 S HA -0.179 4.295 4.470 0.007 0.000 0.235 137 S C 1.084 175.554 174.600 -0.217 0.000 0.997 137 S CA 1.107 59.267 58.200 -0.068 0.000 0.949 137 S CB -0.735 62.370 63.200 -0.158 0.000 0.766 137 S HN 0.512 nan 8.310 nan 0.000 0.517 138 H N 0.219 119.310 119.070 0.036 0.000 2.542 138 H HA 0.497 5.057 4.556 0.007 0.000 0.283 138 H C -0.226 175.111 175.328 0.014 0.000 1.059 138 H CA -0.379 55.677 56.048 0.014 0.000 1.162 138 H CB 0.131 29.888 29.762 -0.008 0.000 1.539 138 H HN 0.294 nan 8.280 nan 0.000 0.543 139 L N 1.982 123.270 121.223 0.108 0.000 2.312 139 L HA 0.185 4.529 4.340 0.007 0.000 0.281 139 L C 0.240 177.134 176.870 0.040 0.000 1.070 139 L CA -0.913 53.973 54.840 0.077 0.000 0.805 139 L CB 0.885 43.005 42.059 0.102 0.000 1.174 139 L HN 0.331 nan 8.230 nan 0.000 0.434 140 D N 0.300 120.714 120.400 0.024 0.000 2.447 140 D HA 0.034 4.678 4.640 0.007 0.000 0.265 140 D C 0.414 176.710 176.300 -0.006 0.000 1.250 140 D CA -0.462 53.542 54.000 0.006 0.000 1.046 140 D CB 0.584 41.386 40.800 0.002 0.000 1.095 140 D HN 0.354 nan 8.370 nan 0.000 0.555 141 D N -0.891 119.499 120.400 -0.017 0.000 2.104 141 D HA -0.150 4.494 4.640 0.007 0.000 0.194 141 D C 1.505 177.785 176.300 -0.033 0.000 0.994 141 D CA 1.117 55.098 54.000 -0.032 0.000 0.830 141 D CB -0.352 40.428 40.800 -0.035 0.000 0.959 141 D HN 0.327 nan 8.370 nan 0.000 0.452 142 N N 0.802 119.488 118.700 -0.023 0.000 2.120 142 N HA -0.119 4.625 4.740 0.007 0.000 0.188 142 N C 1.654 177.156 175.510 -0.013 0.000 1.024 142 N CA 0.747 53.785 53.050 -0.020 0.000 0.852 142 N CB -0.228 38.249 38.487 -0.015 0.000 1.003 142 N HN 0.403 nan 8.380 nan 0.000 0.424 143 E N 0.412 120.608 120.200 -0.007 0.000 2.072 143 E HA -0.060 4.294 4.350 0.007 0.000 0.191 143 E C 2.042 178.646 176.600 0.007 0.000 0.985 143 E CA 0.720 57.121 56.400 0.002 0.000 0.801 143 E CB 0.006 29.712 29.700 0.009 0.000 0.750 143 E HN 0.309 nan 8.360 nan 0.000 0.452 144 R N 0.295 120.791 120.500 -0.007 0.000 2.081 144 R HA -0.095 4.250 4.340 0.007 0.000 0.235 144 R C 2.605 178.885 176.300 -0.033 0.000 1.131 144 R CA 1.277 57.356 56.100 -0.035 0.000 0.960 144 R CB -0.358 29.907 30.300 -0.060 0.000 0.856 144 R HN 0.032 nan 8.270 nan 0.000 0.436 145 S N 0.728 116.404 115.700 -0.040 0.000 2.368 145 S HA -0.147 4.327 4.470 0.007 0.000 0.224 145 S C 1.313 175.937 174.600 0.041 0.000 1.029 145 S CA 1.535 59.714 58.200 -0.036 0.000 0.988 145 S CB -0.158 63.006 63.200 -0.060 0.000 0.838 145 S HN 0.206 nan 8.310 nan 0.000 0.462 146 D N 1.043 121.459 120.400 0.027 0.000 2.144 146 D HA -0.025 4.619 4.640 0.007 0.000 0.199 146 D C 1.825 178.158 176.300 0.054 0.000 0.984 146 D CA 0.828 54.852 54.000 0.040 0.000 0.834 146 D CB -0.349 40.463 40.800 0.020 0.000 0.955 146 D HN 0.434 nan 8.370 nan 0.000 0.465 147 I N -0.281 120.315 120.570 0.044 0.000 2.353 147 I HA -0.207 3.967 4.170 0.007 0.000 0.248 147 I C 2.035 178.151 176.117 -0.002 0.000 1.119 147 I CA 0.477 61.798 61.300 0.035 0.000 1.417 147 I CB 0.019 38.051 38.000 0.053 0.000 1.078 147 I HN -0.114 nan 8.210 nan 0.000 0.421 148 F N 1.920 121.771 119.950 -0.165 0.000 2.095 148 F HA -0.337 4.194 4.527 0.006 0.000 0.298 148 F C 2.037 177.769 175.800 -0.113 0.000 1.104 148 F CA 2.115 59.997 58.000 -0.197 0.000 1.232 148 F CB -0.247 38.642 39.000 -0.185 0.000 0.987 148 F HN 0.143 nan 8.300 nan 0.000 0.475 149 D N 0.309 120.823 120.400 0.191 0.000 2.144 149 D HA -0.125 4.519 4.640 0.007 0.000 0.199 149 D C 2.250 178.573 176.300 0.039 0.000 0.984 149 D CA 1.440 55.512 54.000 0.120 0.000 0.834 149 D CB -0.556 40.318 40.800 0.124 0.000 0.955 149 D HN 0.392 nan 8.370 nan 0.000 0.465 150 A N 0.057 122.905 122.820 0.046 0.000 2.067 150 A HA 0.063 4.387 4.320 0.007 0.000 0.217 150 A C 1.226 178.889 177.584 0.132 0.000 1.156 150 A CA 0.153 52.245 52.037 0.091 0.000 0.683 150 A CB -0.293 18.766 19.000 0.098 0.000 0.808 150 A HN 0.136 nan 8.150 nan 0.000 0.455 151 M N 0.767 120.360 119.600 -0.011 0.000 2.219 151 M HA 0.392 4.876 4.480 0.007 0.000 0.353 151 M C -0.702 175.608 176.300 0.016 0.000 1.304 151 M CA 0.074 55.325 55.300 -0.081 0.000 1.115 151 M CB 0.308 32.724 32.600 -0.306 0.000 1.664 151 M HN 0.457 nan 8.290 nan 0.000 0.459 152 F N 2.884 122.866 119.950 0.052 0.000 2.540 152 F HA 0.821 5.353 4.527 0.008 0.000 0.317 152 F C -2.865 173.074 175.800 0.232 0.000 1.104 152 F CA -2.995 55.061 58.000 0.093 0.000 0.913 152 F CB 0.668 39.706 39.000 0.063 0.000 1.170 152 F HN 0.276 nan 8.300 nan 0.000 0.450 153 P HA 0.348 nan 4.420 nan 0.000 0.284 153 P C -1.281 176.156 177.300 0.228 0.000 1.253 153 P CA -0.362 62.891 63.100 0.254 0.000 0.800 153 P CB 2.442 34.267 31.700 0.208 0.000 0.961 154 V N 2.165 122.160 119.914 0.134 0.000 2.932 154 V HA 0.467 4.591 4.120 0.007 0.000 0.307 154 V C -0.941 175.183 176.094 0.050 0.000 1.147 154 V CA -0.371 62.008 62.300 0.131 0.000 0.951 154 V CB 2.491 34.487 31.823 0.289 0.000 1.031 154 V HN 0.573 nan 8.190 nan 0.000 0.426 155 S N 5.313 120.973 115.700 -0.067 0.000 2.537 155 S HA 0.864 5.338 4.470 0.007 0.000 0.301 155 S C -1.270 173.199 174.600 -0.218 0.000 1.092 155 S CA -0.276 57.894 58.200 -0.050 0.000 1.048 155 S CB 1.508 64.674 63.200 -0.056 0.000 1.053 155 S HN 0.549 nan 8.310 nan 0.000 0.501 156 F N 1.588 121.519 119.950 -0.033 0.000 2.576 156 F HA 0.566 5.096 4.527 0.005 0.000 0.313 156 F C 0.263 176.046 175.800 -0.030 0.000 1.078 156 F CA -1.180 56.803 58.000 -0.029 0.000 0.921 156 F CB 1.139 40.111 39.000 -0.045 0.000 1.232 156 F HN 0.490 nan 8.300 nan 0.000 0.459 157 I N 0.801 121.455 120.570 0.141 0.000 2.713 157 I HA 0.776 4.950 4.170 0.007 0.000 0.300 157 I C 0.221 176.384 176.117 0.078 0.000 1.009 157 I CA -1.007 60.339 61.300 0.078 0.000 1.305 157 I CB 1.175 39.198 38.000 0.039 0.000 1.430 157 I HN 0.669 nan 8.210 nan 0.000 0.546 158 A N 3.759 126.605 122.820 0.043 0.000 2.584 158 A HA 0.383 4.707 4.320 0.007 0.000 0.239 158 A C 1.350 178.952 177.584 0.030 0.000 1.043 158 A CA 0.723 52.778 52.037 0.029 0.000 0.756 158 A CB -0.938 18.072 19.000 0.016 0.000 0.963 158 A HN 1.857 nan 8.150 nan 0.000 0.511 159 G N 1.486 110.301 108.800 0.024 0.000 2.234 159 G HA2 -0.192 3.772 3.960 0.007 0.000 0.235 159 G HA3 -0.192 3.772 3.960 0.007 0.000 0.235 159 G C 0.132 175.042 174.900 0.016 0.000 0.997 159 G CA 0.322 45.432 45.100 0.017 0.000 0.623 159 G HN 0.864 nan 8.290 nan 0.000 0.514 160 E N 1.311 121.537 120.200 0.044 0.000 2.373 160 E HA 0.412 4.766 4.350 0.007 0.000 0.267 160 E C -0.137 176.455 176.600 -0.015 0.000 1.032 160 E CA 0.332 56.775 56.400 0.072 0.000 0.889 160 E CB 0.598 30.435 29.700 0.229 0.000 0.984 160 E HN 0.172 nan 8.360 nan 0.000 0.425 161 T N 2.048 116.589 114.554 -0.022 0.000 2.806 161 T HA 0.139 4.493 4.350 0.007 0.000 0.290 161 T C 1.058 175.648 174.700 -0.184 0.000 0.966 161 T CA -0.570 61.470 62.100 -0.099 0.000 1.060 161 T CB 1.313 70.147 68.868 -0.057 0.000 0.927 161 T HN 0.193 nan 8.240 nan 0.000 0.485 162 V N 3.404 123.093 119.914 -0.375 0.000 2.672 162 V HA 0.315 4.439 4.120 0.007 0.000 0.242 162 V C 0.626 176.604 176.094 -0.193 0.000 1.059 162 V CA 0.762 62.720 62.300 -0.571 0.000 1.081 162 V CB 0.050 31.324 31.823 -0.915 0.000 0.752 162 V HN 0.728 nan 8.190 nan 0.000 0.472 163 I N 0.515 121.017 120.570 -0.113 0.000 2.533 163 I HA 0.443 4.617 4.170 0.007 0.000 0.290 163 I C -0.809 175.305 176.117 -0.006 0.000 1.056 163 I CA -0.499 60.810 61.300 0.014 0.000 1.057 163 I CB 2.233 40.292 38.000 0.098 0.000 1.240 163 I HN 0.119 nan 8.210 nan 0.000 0.423 164 Q N 5.505 125.317 119.800 0.020 0.000 2.307 164 Q HA 0.267 4.611 4.340 0.007 0.000 0.262 164 Q C -0.533 175.478 176.000 0.019 0.000 0.961 164 Q CA -0.429 55.379 55.803 0.008 0.000 0.882 164 Q CB 1.552 30.295 28.738 0.008 0.000 1.264 164 Q HN 0.523 nan 8.270 nan 0.000 0.446 165 Q N 2.578 122.384 119.800 0.011 0.000 2.283 165 Q HA 0.208 4.552 4.340 0.007 0.000 0.301 165 Q C 0.434 176.443 176.000 0.015 0.000 1.063 165 Q CA 1.591 57.403 55.803 0.015 0.000 0.952 165 Q CB -0.019 28.724 28.738 0.009 0.000 1.166 165 Q HN 1.005 nan 8.270 nan 0.000 0.381 166 G N 3.303 112.115 108.800 0.020 0.000 2.234 166 G HA2 -0.212 3.752 3.960 0.007 0.000 0.235 166 G HA3 -0.212 3.752 3.960 0.007 0.000 0.235 166 G C -0.274 174.642 174.900 0.027 0.000 0.997 166 G CA 0.068 45.179 45.100 0.019 0.000 0.623 166 G HN 0.689 nan 8.290 nan 0.000 0.514 167 D N 0.881 121.302 120.400 0.035 0.000 2.360 167 D HA 0.441 5.085 4.640 0.007 0.000 0.242 167 D C 0.712 177.041 176.300 0.050 0.000 1.184 167 D CA -0.107 53.919 54.000 0.043 0.000 0.930 167 D CB 0.676 41.508 40.800 0.053 0.000 1.161 167 D HN 0.484 nan 8.370 nan 0.000 0.447 168 E N -0.293 119.938 120.200 0.051 0.000 2.373 168 E HA 0.333 4.687 4.350 0.007 0.000 0.267 168 E C 0.072 176.712 176.600 0.067 0.000 1.032 168 E CA -0.582 55.851 56.400 0.054 0.000 0.889 168 E CB 0.564 30.293 29.700 0.048 0.000 0.984 168 E HN 0.438 nan 8.360 nan 0.000 0.425 169 G N 2.700 111.540 108.800 0.066 0.000 2.483 169 G HA2 0.101 4.065 3.960 0.007 0.000 0.248 169 G HA3 0.101 4.065 3.960 0.007 0.000 0.248 169 G C -0.108 174.833 174.900 0.069 0.000 1.248 169 G CA 0.053 45.196 45.100 0.072 0.000 0.838 169 G HN 0.772 nan 8.290 nan 0.000 0.566 170 D N -0.308 120.140 120.400 0.080 0.000 2.954 170 D HA 0.018 4.662 4.640 0.007 0.000 0.266 170 D C 0.228 176.558 176.300 0.050 0.000 1.277 170 D CA 0.021 54.067 54.000 0.076 0.000 1.130 170 D CB 0.205 41.067 40.800 0.103 0.000 1.440 170 D HN 0.289 nan 8.370 nan 0.000 0.427 171 N N -0.429 118.280 118.700 0.014 0.000 2.362 171 N HA 0.404 5.148 4.740 0.007 0.000 0.299 171 N C -1.448 173.852 175.510 -0.350 0.000 1.170 171 N CA -0.565 52.377 53.050 -0.180 0.000 0.825 171 N CB 2.270 40.532 38.487 -0.374 0.000 1.299 171 N HN 0.148 nan 8.380 nan 0.000 0.502 172 F N 1.036 120.627 119.950 -0.598 0.000 2.458 172 F HA 0.534 5.064 4.527 0.006 0.000 0.330 172 F C -1.160 174.145 175.800 -0.824 0.000 1.082 172 F CA -0.559 57.074 58.000 -0.613 0.000 0.995 172 F CB 0.839 39.534 39.000 -0.507 0.000 1.170 172 F HN 0.349 nan 8.300 nan 0.000 0.478 173 Y N 3.496 122.991 120.300 -1.341 0.000 2.477 173 Y HA 0.631 5.185 4.550 0.008 0.000 0.347 173 Y C -0.941 174.218 175.900 -1.235 0.000 0.981 173 Y CA -1.175 56.218 58.100 -1.178 0.000 1.033 173 Y CB 2.029 39.691 38.460 -1.330 0.000 1.245 173 Y HN 0.348 nan 8.280 nan 0.000 0.455 174 V N 4.398 124.057 119.914 -0.425 0.000 2.555 174 V HA 0.430 4.554 4.120 0.007 0.000 0.302 174 V C -0.202 175.858 176.094 -0.057 0.000 1.038 174 V CA -0.982 61.229 62.300 -0.148 0.000 0.887 174 V CB 1.909 33.858 31.823 0.209 0.000 0.991 174 V HN 0.592 nan 8.190 nan 0.000 0.434 175 I N 3.255 123.808 120.570 -0.029 0.000 2.352 175 I HA 0.204 4.378 4.170 0.007 0.000 0.290 175 I C 1.074 177.081 176.117 -0.183 0.000 1.036 175 I CA 0.055 61.307 61.300 -0.080 0.000 1.336 175 I CB 1.076 39.083 38.000 0.011 0.000 1.407 175 I HN 0.706 nan 8.210 nan 0.000 0.497 176 D N 4.823 124.940 120.400 -0.471 0.000 2.214 176 D HA -0.004 4.640 4.640 0.007 0.000 0.217 176 D C 0.226 176.374 176.300 -0.253 0.000 0.973 176 D CA 1.496 55.140 54.000 -0.593 0.000 0.880 176 D CB 0.531 40.628 40.800 -1.172 0.000 1.031 176 D HN 0.563 nan 8.370 nan 0.000 0.468 177 Q N -1.069 118.601 119.800 -0.216 0.000 2.359 177 Q HA 0.574 4.918 4.340 0.007 0.000 0.274 177 Q C -0.253 175.701 176.000 -0.077 0.000 1.074 177 Q CA -0.527 55.210 55.803 -0.110 0.000 0.810 177 Q CB 2.706 31.387 28.738 -0.094 0.000 1.342 177 Q HN 0.326 nan 8.270 nan 0.000 0.427 178 G N 1.496 110.269 108.800 -0.044 0.000 2.549 178 G HA2 -0.105 3.859 3.960 0.007 0.000 0.404 178 G HA3 -0.105 3.859 3.960 0.007 0.000 0.404 178 G C -1.369 173.517 174.900 -0.024 0.000 1.292 178 G CA -0.638 44.444 45.100 -0.029 0.000 0.935 178 G HN 0.589 nan 8.290 nan 0.000 0.512 179 E N -0.753 119.433 120.200 -0.024 0.000 2.293 179 E HA 0.727 5.082 4.350 0.007 0.000 0.270 179 E C -0.008 176.561 176.600 -0.051 0.000 0.879 179 E CA -0.875 55.510 56.400 -0.025 0.000 0.756 179 E CB 1.080 30.774 29.700 -0.010 0.000 1.208 179 E HN 0.561 nan 8.360 nan 0.000 0.428 180 M N 2.015 121.560 119.600 -0.091 0.000 2.537 180 M HA 0.469 4.953 4.480 0.007 0.000 0.324 180 M C -0.850 175.370 176.300 -0.133 0.000 1.187 180 M CA -0.732 54.462 55.300 -0.175 0.000 0.993 180 M CB 1.425 33.797 32.600 -0.381 0.000 1.666 180 M HN 0.442 nan 8.290 nan 0.000 0.461 181 D N 1.333 121.663 120.400 -0.117 0.000 2.256 181 D HA 0.570 5.214 4.640 0.007 0.000 0.246 181 D C -0.919 175.190 176.300 -0.317 0.000 1.042 181 D CA -0.246 53.680 54.000 -0.124 0.000 0.841 181 D CB 2.548 43.381 40.800 0.055 0.000 1.223 181 D HN 0.202 nan 8.370 nan 0.000 0.470 182 V N 2.821 122.397 119.914 -0.563 0.000 2.459 182 V HA 0.364 4.488 4.120 0.007 0.000 0.295 182 V C -0.910 174.766 176.094 -0.697 0.000 1.029 182 V CA -0.669 61.328 62.300 -0.504 0.000 0.874 182 V CB 0.944 32.496 31.823 -0.451 0.000 0.985 182 V HN 0.389 nan 8.190 nan 0.000 0.438 183 Y N 2.619 122.793 120.300 -0.211 0.000 2.409 183 Y HA 0.703 5.257 4.550 0.006 0.000 0.343 183 Y C -0.135 175.693 175.900 -0.120 0.000 0.973 183 Y CA -0.974 57.042 58.100 -0.141 0.000 1.064 183 Y CB 2.217 40.645 38.460 -0.053 0.000 1.207 183 Y HN 0.342 nan 8.280 nan 0.000 0.452 184 V N 2.951 122.881 119.914 0.026 0.000 2.487 184 V HA 0.260 4.384 4.120 0.007 0.000 0.298 184 V C -0.270 175.843 176.094 0.031 0.000 1.028 184 V CA -1.496 60.805 62.300 0.002 0.000 0.860 184 V CB 1.274 33.067 31.823 -0.051 0.000 0.991 184 V HN 0.988 nan 8.190 nan 0.000 0.427 185 N N 4.835 123.551 118.700 0.025 0.000 2.727 185 N HA -0.225 4.519 4.740 0.007 0.000 0.249 185 N C 0.446 175.981 175.510 0.042 0.000 1.048 185 N CA 0.508 53.572 53.050 0.024 0.000 0.714 185 N CB -0.697 37.798 38.487 0.014 0.000 0.959 185 N HN 0.851 nan 8.380 nan 0.000 0.544 186 N N -1.974 116.762 118.700 0.059 0.000 2.909 186 N HA -0.156 4.588 4.740 0.007 0.000 0.242 186 N C -1.074 174.526 175.510 0.151 0.000 0.975 186 N CA 1.418 54.503 53.050 0.058 0.000 0.921 186 N CB -0.466 38.028 38.487 0.012 0.000 1.112 186 N HN 0.574 nan 8.380 nan 0.000 0.581 187 E N -0.306 120.008 120.200 0.189 0.000 2.171 187 E HA 0.170 4.524 4.350 0.007 0.000 0.271 187 E C -0.076 176.684 176.600 0.267 0.000 0.916 187 E CA -0.674 55.862 56.400 0.228 0.000 0.774 187 E CB 0.920 30.695 29.700 0.124 0.000 1.128 187 E HN 0.181 nan 8.360 nan 0.000 0.403 188 W N 2.810 124.179 121.300 0.114 0.000 2.314 188 W HA 0.092 4.757 4.660 0.008 0.000 0.339 188 W C 0.442 176.849 176.519 -0.186 0.000 1.293 188 W CA 0.724 57.917 57.345 -0.253 0.000 1.288 188 W CB 0.578 29.895 29.460 -0.238 0.000 1.186 188 W HN 0.627 nan 8.180 nan 0.000 0.566 189 A N 3.454 125.589 122.820 -1.143 0.000 1.988 189 A HA 0.332 4.656 4.320 0.007 0.000 0.198 189 A C 0.391 177.068 177.584 -1.513 0.000 1.507 189 A CA 1.062 52.531 52.037 -0.946 0.000 0.901 189 A CB 0.331 19.003 19.000 -0.547 0.000 1.007 189 A HN 0.542 nan 8.150 nan 0.000 0.502 190 T N -1.547 111.926 114.554 -1.801 0.000 2.749 190 T HA 0.532 4.886 4.350 0.007 0.000 0.310 190 T C -1.668 172.638 174.700 -0.655 0.000 1.496 190 T CA -0.158 61.236 62.100 -1.175 0.000 1.006 190 T CB 1.466 70.015 68.868 -0.532 0.000 1.457 190 T HN 0.157 nan 8.240 nan 0.000 0.497 191 S N 0.858 116.494 115.700 -0.106 0.000 2.532 191 S HA 0.796 5.270 4.470 0.007 0.000 0.301 191 S C -0.908 173.665 174.600 -0.046 0.000 1.083 191 S CA -0.616 57.594 58.200 0.018 0.000 1.025 191 S CB 1.618 64.936 63.200 0.196 0.000 1.056 191 S HN 0.600 nan 8.310 nan 0.000 0.494 192 V N 2.024 121.897 119.914 -0.070 0.000 2.540 192 V HA 0.796 4.920 4.120 0.007 0.000 0.302 192 V C 0.670 176.755 176.094 -0.014 0.000 1.035 192 V CA -0.513 61.761 62.300 -0.043 0.000 0.873 192 V CB 1.555 33.344 31.823 -0.056 0.000 0.992 192 V HN 0.964 nan 8.190 nan 0.000 0.428 193 G N 2.404 111.210 108.800 0.010 0.000 2.938 193 G HA2 0.579 4.543 3.960 0.007 0.000 0.258 193 G HA3 0.579 4.543 3.960 0.007 0.000 0.258 193 G C -0.561 174.352 174.900 0.022 0.000 1.356 193 G CA -0.746 44.361 45.100 0.012 0.000 1.052 193 G HN 0.676 nan 8.290 nan 0.000 0.550 194 E N -0.516 119.694 120.200 0.016 0.000 2.529 194 E HA 0.319 4.673 4.350 0.007 0.000 0.259 194 E C 1.175 177.805 176.600 0.050 0.000 0.966 194 E CA 1.246 57.658 56.400 0.019 0.000 0.937 194 E CB 0.538 30.244 29.700 0.011 0.000 0.923 194 E HN 1.031 nan 8.360 nan 0.000 0.468 195 G N 2.351 111.195 108.800 0.074 0.000 2.253 195 G HA2 -0.273 3.691 3.960 0.007 0.000 0.251 195 G HA3 -0.273 3.691 3.960 0.007 0.000 0.251 195 G C 0.646 175.602 174.900 0.093 0.000 0.998 195 G CA -0.194 44.973 45.100 0.112 0.000 0.621 195 G HN 0.836 nan 8.290 nan 0.000 0.524 196 G N -0.060 108.783 108.800 0.073 0.000 2.634 196 G HA2 0.676 4.640 3.960 0.007 0.000 0.255 196 G HA3 0.676 4.640 3.960 0.007 0.000 0.255 196 G C 0.280 175.223 174.900 0.072 0.000 1.205 196 G CA 1.168 46.313 45.100 0.075 0.000 0.884 196 G HN 1.781 nan 8.290 nan 0.000 0.549 197 S N -1.335 114.414 115.700 0.082 0.000 2.607 197 S HA 0.846 5.320 4.470 0.007 0.000 0.273 197 S C -0.945 173.715 174.600 0.099 0.000 1.148 197 S CA -0.852 57.309 58.200 -0.066 0.000 0.833 197 S CB 1.932 65.065 63.200 -0.111 0.000 1.130 197 S HN 1.648 nan 8.310 nan 0.000 0.470 198 F N -2.724 117.098 119.950 -0.213 0.000 2.719 198 F HA 0.812 5.343 4.527 0.007 0.000 0.309 198 F C 0.445 176.243 175.800 -0.003 0.000 1.138 198 F CA -0.247 57.723 58.000 -0.049 0.000 0.943 198 F CB 0.972 39.934 39.000 -0.064 0.000 1.304 198 F HN 1.460 nan 8.300 nan 0.000 0.445 199 G N 0.833 109.799 108.800 0.276 0.000 2.144 199 G HA2 -0.236 3.728 3.960 0.007 0.000 0.218 199 G HA3 -0.236 3.728 3.960 0.007 0.000 0.218 199 G C 0.663 175.650 174.900 0.146 0.000 0.988 199 G CA 0.286 45.515 45.100 0.214 0.000 0.659 199 G HN 1.170 nan 8.290 nan 0.000 0.522 200 E N 0.730 121.030 120.200 0.167 0.000 2.230 200 E HA 0.059 4.413 4.350 0.007 0.000 0.192 200 E C 2.452 179.008 176.600 -0.072 0.000 0.987 200 E CA 0.812 57.108 56.400 -0.174 0.000 0.841 200 E CB -0.437 29.132 29.700 -0.218 0.000 0.783 200 E HN 0.552 nan 8.360 nan 0.000 0.481 201 L N 1.108 122.380 121.223 0.082 0.000 2.017 201 L HA -0.107 4.237 4.340 0.007 0.000 0.208 201 L C 2.880 179.874 176.870 0.207 0.000 1.073 201 L CA 1.525 56.482 54.840 0.195 0.000 0.745 201 L CB -0.684 41.485 42.059 0.183 0.000 0.894 201 L HN 0.170 nan 8.230 nan 0.000 0.432 202 A N -0.051 122.840 122.820 0.118 0.000 1.972 202 A HA -0.118 4.206 4.320 0.007 0.000 0.219 202 A C 2.256 179.883 177.584 0.072 0.000 1.169 202 A CA 1.268 53.368 52.037 0.105 0.000 0.635 202 A CB -0.565 18.482 19.000 0.079 0.000 0.810 202 A HN 0.374 nan 8.150 nan 0.000 0.446 203 L N -0.871 120.353 121.223 0.002 0.000 2.109 203 L HA -0.095 4.249 4.340 0.007 0.000 0.207 203 L C 2.401 179.273 176.870 0.004 0.000 1.086 203 L CA 0.920 55.747 54.840 -0.022 0.000 0.760 203 L CB -0.487 41.482 42.059 -0.151 0.000 0.910 203 L HN 0.368 nan 8.230 nan 0.000 0.437 204 I N -1.304 119.246 120.570 -0.033 0.000 2.202 204 I HA -0.289 3.885 4.170 0.007 0.000 0.242 204 I C 1.977 177.948 176.117 -0.244 0.000 1.091 204 I CA 1.661 62.859 61.300 -0.169 0.000 1.368 204 I CB -0.154 37.634 38.000 -0.354 0.000 1.058 204 I HN 0.148 nan 8.210 nan 0.000 0.410 205 Y N 0.205 120.518 120.300 0.022 0.000 2.497 205 Y HA 0.284 4.838 4.550 0.006 0.000 0.265 205 Y C 1.818 177.728 175.900 0.017 0.000 1.111 205 Y CA 0.400 58.510 58.100 0.017 0.000 1.288 205 Y CB 0.119 38.587 38.460 0.013 0.000 1.082 205 Y HN 0.254 nan 8.280 nan 0.000 0.536 206 G N 1.214 110.102 108.800 0.146 0.000 2.160 206 G HA2 -0.299 3.666 3.960 0.007 0.000 0.251 206 G HA3 -0.299 3.666 3.960 0.007 0.000 0.251 206 G C 0.267 175.224 174.900 0.094 0.000 1.008 206 G CA 0.514 45.672 45.100 0.096 0.000 0.724 206 G HN 0.433 nan 8.290 nan 0.000 0.514 207 T N -1.838 112.785 114.554 0.115 0.000 2.912 207 T HA 0.712 5.066 4.350 0.007 0.000 0.280 207 T C -2.335 172.401 174.700 0.059 0.000 0.989 207 T CA -1.766 60.378 62.100 0.073 0.000 0.995 207 T CB 2.350 71.249 68.868 0.051 0.000 1.077 207 T HN 0.026 nan 8.240 nan 0.000 0.531 208 P HA 0.219 nan 4.420 nan 0.000 0.269 208 P C -0.076 177.249 177.300 0.040 0.000 1.215 208 P CA -0.582 62.540 63.100 0.037 0.000 0.780 208 P CB 0.370 32.084 31.700 0.024 0.000 0.898 209 R N 1.734 122.264 120.500 0.049 0.000 2.523 209 R HA 0.021 4.365 4.340 0.007 0.000 0.281 209 R C 1.087 177.407 176.300 0.033 0.000 0.969 209 R CA 0.358 56.490 56.100 0.054 0.000 1.093 209 R CB -0.614 29.723 30.300 0.062 0.000 0.917 209 R HN 0.550 nan 8.270 nan 0.000 0.408 210 A N 1.419 124.257 122.820 0.030 0.000 2.238 210 A HA 0.392 4.716 4.320 0.007 0.000 0.210 210 A C 0.487 178.071 177.584 -0.000 0.000 1.179 210 A CA 0.950 52.991 52.037 0.007 0.000 0.827 210 A CB 0.317 19.316 19.000 -0.002 0.000 0.856 210 A HN 0.739 nan 8.150 nan 0.000 0.488 211 A N -1.990 120.835 122.820 0.007 0.000 2.610 211 A HA 0.629 4.954 4.320 0.007 0.000 0.291 211 A C -0.529 177.057 177.584 0.002 0.000 1.086 211 A CA -0.350 51.683 52.037 -0.006 0.000 0.677 211 A CB 0.295 19.270 19.000 -0.041 0.000 1.278 211 A HN 0.028 nan 8.150 nan 0.000 0.414 212 T N 1.023 115.586 114.554 0.014 0.000 2.799 212 T HA 0.567 4.921 4.350 0.007 0.000 0.286 212 T C -0.655 174.038 174.700 -0.011 0.000 0.973 212 T CA -0.175 61.931 62.100 0.011 0.000 1.035 212 T CB 0.936 69.817 68.868 0.022 0.000 0.932 212 T HN 0.715 nan 8.240 nan 0.000 0.469 213 V N 4.736 124.583 119.914 -0.111 0.000 2.444 213 V HA 0.490 4.614 4.120 0.007 0.000 0.294 213 V C -0.165 175.769 176.094 -0.267 0.000 1.022 213 V CA -0.908 61.221 62.300 -0.286 0.000 0.850 213 V CB 1.548 32.999 31.823 -0.620 0.000 0.992 213 V HN 0.746 nan 8.190 nan 0.000 0.426 214 K N 2.609 122.907 120.400 -0.170 0.000 2.318 214 K HA 0.822 5.146 4.320 0.007 0.000 0.249 214 K C -0.266 176.245 176.600 -0.148 0.000 0.942 214 K CA -0.734 55.480 56.287 -0.120 0.000 0.808 214 K CB 2.580 35.104 32.500 0.039 0.000 1.189 214 K HN 0.759 nan 8.250 nan 0.000 0.428 215 A N 2.178 124.916 122.820 -0.137 0.000 2.451 215 A HA 0.040 4.364 4.320 0.007 0.000 0.266 215 A C 1.026 178.597 177.584 -0.022 0.000 1.119 215 A CA 0.111 52.097 52.037 -0.086 0.000 0.786 215 A CB 0.198 19.179 19.000 -0.031 0.000 1.061 215 A HN 0.916 nan 8.150 nan 0.000 0.503 216 K N 1.799 122.188 120.400 -0.018 0.000 2.044 216 K HA -0.042 4.282 4.320 0.007 0.000 0.204 216 K C 1.057 177.660 176.600 0.005 0.000 1.049 216 K CA 1.674 57.968 56.287 0.011 0.000 0.945 216 K CB -0.046 32.462 32.500 0.014 0.000 0.724 216 K HN 0.842 nan 8.250 nan 0.000 0.440 217 T N -1.741 112.811 114.554 -0.003 0.000 2.922 217 T HA 0.268 4.622 4.350 0.007 0.000 0.281 217 T C -0.177 174.527 174.700 0.007 0.000 1.005 217 T CA -0.945 61.155 62.100 -0.000 0.000 0.982 217 T CB 0.872 69.737 68.868 -0.005 0.000 1.158 217 T HN 0.164 nan 8.240 nan 0.000 0.566 218 N N 0.061 118.767 118.700 0.010 0.000 2.407 218 N HA 0.377 5.121 4.740 0.007 0.000 0.250 218 N C -0.227 175.290 175.510 0.012 0.000 1.236 218 N CA -0.352 52.710 53.050 0.020 0.000 0.879 218 N CB 0.526 39.019 38.487 0.010 0.000 1.088 218 N HN 0.656 nan 8.380 nan 0.000 0.450 219 V N -0.990 118.943 119.914 0.032 0.000 2.876 219 V HA 0.544 4.668 4.120 0.007 0.000 0.312 219 V C -0.794 175.301 176.094 0.002 0.000 1.085 219 V CA -1.033 61.272 62.300 0.008 0.000 0.945 219 V CB 2.095 33.922 31.823 0.007 0.000 1.017 219 V HN 0.507 nan 8.190 nan 0.000 0.428 220 K N 3.876 124.229 120.400 -0.077 0.000 2.358 220 K HA 0.763 5.087 4.320 0.007 0.000 0.260 220 K C -1.304 175.134 176.600 -0.270 0.000 0.956 220 K CA -0.478 55.719 56.287 -0.150 0.000 0.834 220 K CB 1.965 34.346 32.500 -0.199 0.000 1.102 220 K HN 0.667 nan 8.250 nan 0.000 0.431 221 L N 1.511 122.601 121.223 -0.222 0.000 2.319 221 L HA 0.566 4.910 4.340 0.007 0.000 0.267 221 L C -0.681 175.964 176.870 -0.375 0.000 1.011 221 L CA -1.141 53.544 54.840 -0.258 0.000 0.818 221 L CB 1.422 43.475 42.059 -0.009 0.000 1.316 221 L HN 0.417 nan 8.230 nan 0.000 0.432 222 W N 0.951 122.202 121.300 -0.081 0.000 2.376 222 W HA 0.544 5.207 4.660 0.005 0.000 0.312 222 W C 0.274 176.560 176.519 -0.387 0.000 1.060 222 W CA -0.941 56.275 57.345 -0.214 0.000 1.221 222 W CB 1.723 31.088 29.460 -0.158 0.000 1.281 222 W HN 0.474 nan 8.180 nan 0.000 0.456 223 G N 2.919 111.336 108.800 -0.639 0.000 2.412 223 G HA2 0.772 4.736 3.960 0.007 0.000 0.318 223 G HA3 0.772 4.736 3.960 0.007 0.000 0.318 223 G C -1.137 173.231 174.900 -0.886 0.000 1.146 223 G CA -0.667 43.759 45.100 -1.123 0.000 0.882 223 G HN 0.380 nan 8.290 nan 0.000 0.501 224 I N 1.058 121.429 120.570 -0.332 0.000 2.512 224 I HA 0.176 4.350 4.170 0.007 0.000 0.287 224 I C -0.783 175.442 176.117 0.180 0.000 1.069 224 I CA -0.927 60.426 61.300 0.089 0.000 1.056 224 I CB 2.337 40.482 38.000 0.243 0.000 1.229 224 I HN 0.739 nan 8.210 nan 0.000 0.429 225 D N 4.757 125.329 120.400 0.286 0.000 2.361 225 D HA 0.105 4.749 4.640 0.007 0.000 0.239 225 D C 1.248 177.636 176.300 0.145 0.000 1.200 225 D CA -0.582 53.533 54.000 0.191 0.000 0.915 225 D CB 1.196 42.086 40.800 0.151 0.000 1.170 225 D HN 0.520 nan 8.370 nan 0.000 0.444 226 R N 0.524 121.085 120.500 0.102 0.000 2.094 226 R HA -0.237 4.107 4.340 0.007 0.000 0.239 226 R C 0.998 177.369 176.300 0.117 0.000 1.137 226 R CA 2.096 58.254 56.100 0.098 0.000 0.943 226 R CB -0.349 29.989 30.300 0.064 0.000 0.850 226 R HN 0.586 nan 8.270 nan 0.000 0.433 227 D N -0.248 120.202 120.400 0.083 0.000 2.117 227 D HA -0.099 4.545 4.640 0.007 0.000 0.197 227 D C 2.035 178.371 176.300 0.060 0.000 0.987 227 D CA 1.562 55.598 54.000 0.060 0.000 0.829 227 D CB -0.273 40.553 40.800 0.042 0.000 0.961 227 D HN 0.198 nan 8.370 nan 0.000 0.460 228 S N -0.251 115.498 115.700 0.082 0.000 2.368 228 S HA -0.175 4.299 4.470 0.007 0.000 0.225 228 S C 1.842 176.475 174.600 0.055 0.000 1.030 228 S CA 0.620 58.863 58.200 0.072 0.000 0.999 228 S CB -0.396 62.866 63.200 0.103 0.000 0.844 228 S HN 0.359 nan 8.310 nan 0.000 0.459 229 Y N 2.470 122.761 120.300 -0.015 0.000 2.145 229 Y HA -0.141 4.412 4.550 0.004 0.000 0.286 229 Y C 2.350 178.185 175.900 -0.108 0.000 1.145 229 Y CA 1.561 59.609 58.100 -0.086 0.000 1.148 229 Y CB -0.192 38.191 38.460 -0.128 0.000 0.981 229 Y HN 0.060 nan 8.280 nan 0.000 0.507 230 R N -0.297 120.204 120.500 0.002 0.000 2.092 230 R HA -0.138 4.206 4.340 0.007 0.000 0.231 230 R C 2.497 178.712 176.300 -0.143 0.000 1.119 230 R CA 1.520 57.573 56.100 -0.078 0.000 0.970 230 R CB -0.306 30.010 30.300 0.026 0.000 0.864 230 R HN 0.324 nan 8.270 nan 0.000 0.440 231 R N 0.626 121.070 120.500 -0.094 0.000 2.090 231 R HA -0.018 4.326 4.340 0.007 0.000 0.228 231 R C 1.746 177.981 176.300 -0.109 0.000 1.110 231 R CA 1.212 57.264 56.100 -0.079 0.000 0.973 231 R CB 0.141 30.419 30.300 -0.036 0.000 0.869 231 R HN 0.181 nan 8.270 nan 0.000 0.440 232 I N -0.851 119.632 120.570 -0.144 0.000 3.194 232 I HA -0.053 4.121 4.170 0.007 0.000 0.271 232 I C 1.932 177.929 176.117 -0.199 0.000 1.150 232 I CA 0.279 61.505 61.300 -0.124 0.000 1.440 232 I CB 0.140 38.104 38.000 -0.059 0.000 1.276 232 I HN 0.105 nan 8.210 nan 0.000 0.457 233 L N -0.025 120.963 121.223 -0.393 0.000 2.425 233 L HA 0.105 4.449 4.340 0.007 0.000 0.215 233 L C 2.407 178.898 176.870 -0.633 0.000 1.065 233 L CA 0.429 54.965 54.840 -0.507 0.000 0.842 233 L CB 0.148 41.806 42.059 -0.669 0.000 1.033 233 L HN 0.262 nan 8.230 nan 0.000 0.474 234 M N -0.159 118.949 119.600 -0.821 0.000 2.106 234 M HA -0.175 4.309 4.480 0.007 0.000 0.259 234 M C 2.014 178.140 176.300 -0.289 0.000 1.068 234 M CA 2.252 57.214 55.300 -0.564 0.000 1.100 234 M CB -0.443 31.931 32.600 -0.376 0.000 1.351 234 M HN 0.245 nan 8.290 nan 0.000 0.404 235 G N -0.252 108.406 108.800 -0.237 0.000 2.491 235 G HA2 -0.316 3.648 3.960 0.007 0.000 0.218 235 G HA3 -0.316 3.648 3.960 0.007 0.000 0.218 235 G C 1.487 176.297 174.900 -0.149 0.000 1.180 235 G CA 1.456 46.461 45.100 -0.159 0.000 0.774 235 G HN 0.652 nan 8.290 nan 0.000 0.562 236 S N -0.419 115.188 115.700 -0.155 0.000 2.428 236 S HA -0.061 4.413 4.470 0.007 0.000 0.230 236 S C 2.203 176.716 174.600 -0.144 0.000 1.014 236 S CA 1.902 60.016 58.200 -0.143 0.000 0.957 236 S CB -0.534 62.619 63.200 -0.078 0.000 0.784 236 S HN 0.272 nan 8.310 nan 0.000 0.499 237 T N 3.014 117.479 114.554 -0.148 0.000 2.812 237 T HA 0.185 4.539 4.350 0.007 0.000 0.264 237 T C 1.701 176.352 174.700 -0.082 0.000 1.042 237 T CA 1.210 63.248 62.100 -0.103 0.000 1.140 237 T CB -0.462 68.353 68.868 -0.089 0.000 0.870 237 T HN 0.303 nan 8.240 nan 0.000 0.445 238 L N 0.861 122.023 121.223 -0.100 0.000 2.083 238 L HA -0.147 4.197 4.340 0.007 0.000 0.209 238 L C 3.372 180.196 176.870 -0.076 0.000 1.083 238 L CA 1.620 56.410 54.840 -0.084 0.000 0.752 238 L CB -0.772 41.227 42.059 -0.100 0.000 0.899 238 L HN 0.244 nan 8.230 nan 0.000 0.433 239 R N 1.038 121.477 120.500 -0.101 0.000 2.062 239 R HA -0.040 4.304 4.340 0.007 0.000 0.231 239 R C 1.775 178.012 176.300 -0.104 0.000 1.136 239 R CA 1.653 57.687 56.100 -0.110 0.000 0.948 239 R CB -1.430 28.778 30.300 -0.154 0.000 0.845 239 R HN 0.396 nan 8.270 nan 0.000 0.430 240 K N 0.000 120.328 120.400 -0.119 0.000 2.780 240 K HA 0.000 4.324 4.320 0.007 0.000 0.191 240 K CA 0.000 56.236 56.287 -0.085 0.000 0.838 240 K CB 0.000 32.456 32.500 -0.073 0.000 1.064 240 K HN 0.000 nan 8.250 nan 0.000 0.543