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 2nmn_1_A DATA FIRST_RESID 113 DATA SEQUENCE PLIVPYNLPL PGGVVPRMLI TILGTVKPNA NRIALDFQRG NDVAFHFNPR DATA SEQUENCE FNENNRRVIV CNTKLDNNWG REERQSVFPF ESGKPFKIQV LVEPDHFKVA DATA SEQUENCE VNDAHLLQYN HRVKKLNEIS KLGISGDIDL TSASYTMI 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 113 P HA 0.000 nan 4.420 nan 0.000 0.216 113 P C 0.000 177.248 177.300 -0.086 0.000 1.155 113 P CA 0.000 63.054 63.100 -0.076 0.000 0.800 113 P CB 0.000 31.669 31.700 -0.051 0.000 0.726 114 L N 1.837 122.982 121.223 -0.130 0.000 2.354 114 L HA 0.599 4.940 4.340 0.002 0.000 0.269 114 L C 0.086 176.908 176.870 -0.079 0.000 1.005 114 L CA -1.253 53.489 54.840 -0.163 0.000 0.819 114 L CB 1.422 43.203 42.059 -0.464 0.000 1.311 114 L HN 0.263 nan 8.230 nan 0.000 0.423 115 I N 2.371 122.958 120.570 0.028 0.000 2.529 115 I HA 0.233 4.404 4.170 0.002 0.000 0.284 115 I C 0.149 176.342 176.117 0.128 0.000 1.082 115 I CA -0.208 61.138 61.300 0.076 0.000 1.406 115 I CB 1.255 39.314 38.000 0.098 0.000 1.405 115 I HN 0.186 nan 8.210 nan 0.000 0.548 116 V N 7.608 127.572 119.914 0.082 0.000 2.513 116 V HA 0.386 4.507 4.120 0.002 0.000 0.299 116 V C -1.978 174.158 176.094 0.070 0.000 1.035 116 V CA -1.520 60.837 62.300 0.094 0.000 0.889 116 V CB 1.577 33.435 31.823 0.059 0.000 0.988 116 V HN 0.674 nan 8.190 nan 0.000 0.440 117 P HA 0.226 nan 4.420 nan 0.000 0.268 117 P C -1.384 175.998 177.300 0.136 0.000 1.204 117 P CA 0.024 63.175 63.100 0.084 0.000 0.768 117 P CB 0.151 31.879 31.700 0.047 0.000 0.842 118 Y N 2.225 122.525 120.300 -0.001 0.000 2.429 118 Y HA 0.471 5.021 4.550 0.002 0.000 0.342 118 Y C -0.357 175.536 175.900 -0.011 0.000 1.004 118 Y CA -1.071 57.028 58.100 -0.002 0.000 1.075 118 Y CB 1.750 40.211 38.460 0.002 0.000 1.214 118 Y HN 0.323 nan 8.280 nan 0.000 0.455 119 N N 4.538 122.898 118.700 -0.568 0.000 2.442 119 N HA 0.406 5.147 4.740 0.002 0.000 0.274 119 N C -2.205 172.972 175.510 -0.555 0.000 1.002 119 N CA -0.529 52.282 53.050 -0.399 0.000 0.910 119 N CB 1.010 39.343 38.487 -0.255 0.000 1.244 119 N HN 0.589 nan 8.380 nan 0.000 0.492 120 L N 5.604 126.679 121.223 -0.246 0.000 2.294 120 L HA 0.697 5.038 4.340 0.002 0.000 0.283 120 L C -2.600 174.268 176.870 -0.004 0.000 1.015 120 L CA -1.947 52.847 54.840 -0.077 0.000 0.831 120 L CB 1.341 43.485 42.059 0.142 0.000 1.217 120 L HN 0.460 nan 8.230 nan 0.000 0.420 121 P HA 0.238 nan 4.420 nan 0.000 0.276 121 P C -1.075 176.268 177.300 0.071 0.000 1.230 121 P CA 0.073 63.192 63.100 0.032 0.000 0.776 121 P CB 0.625 32.343 31.700 0.029 0.000 0.888 122 L N 5.188 126.405 121.223 -0.010 0.000 2.371 122 L HA 0.362 4.703 4.340 0.002 0.000 0.262 122 L C -2.254 174.546 176.870 -0.116 0.000 1.054 122 L CA -2.264 52.488 54.840 -0.146 0.000 0.924 122 L CB 0.829 42.839 42.059 -0.082 0.000 1.295 122 L HN 0.124 nan 8.230 nan 0.000 0.441 123 P HA 0.060 nan 4.420 nan 0.000 0.262 123 P C 1.021 178.290 177.300 -0.051 0.000 1.199 123 P CA 0.689 63.767 63.100 -0.036 0.000 0.763 123 P CB 0.877 32.584 31.700 0.010 0.000 0.790 124 G N 2.354 111.137 108.800 -0.028 0.000 2.159 124 G HA2 0.040 4.001 3.960 0.002 0.000 0.256 124 G HA3 0.040 4.001 3.960 0.002 0.000 0.256 124 G C 0.558 175.440 174.900 -0.030 0.000 0.977 124 G CA 0.209 45.293 45.100 -0.027 0.000 0.652 124 G HN 1.020 nan 8.290 nan 0.000 0.531 125 G N -2.220 106.563 108.800 -0.029 0.000 2.725 125 G HA2 0.290 4.251 3.960 0.002 0.000 0.220 125 G HA3 0.290 4.251 3.960 0.002 0.000 0.220 125 G C 0.461 175.353 174.900 -0.015 0.000 1.357 125 G CA 0.853 45.949 45.100 -0.006 0.000 0.866 125 G HN 2.039 nan 8.290 nan 0.000 0.548 126 V N -2.653 117.271 119.914 0.015 0.000 2.997 126 V HA 0.893 5.014 4.120 0.002 0.000 0.311 126 V C 0.658 176.720 176.094 -0.053 0.000 1.066 126 V CA -0.220 62.085 62.300 0.008 0.000 1.039 126 V CB 1.468 33.343 31.823 0.086 0.000 1.081 126 V HN 2.102 nan 8.190 nan 0.000 0.467 127 V N 2.901 122.781 119.914 -0.057 0.000 2.969 127 V HA 0.568 4.689 4.120 0.002 0.000 0.304 127 V C -2.637 173.416 176.094 -0.067 0.000 1.192 127 V CA -1.945 60.314 62.300 -0.068 0.000 0.962 127 V CB 2.793 34.587 31.823 -0.048 0.000 1.045 127 V HN 0.982 nan 8.190 nan 0.000 0.428 128 P HA 0.234 nan 4.420 nan 0.000 0.266 128 P C 0.056 177.333 177.300 -0.038 0.000 1.193 128 P CA 0.431 63.488 63.100 -0.072 0.000 0.770 128 P CB 0.173 31.825 31.700 -0.079 0.000 0.836 129 R N -1.842 118.642 120.500 -0.027 0.000 3.840 129 R HA -0.205 4.136 4.340 0.002 0.000 0.464 129 R C 0.434 176.752 176.300 0.030 0.000 0.986 129 R CA 0.638 56.739 56.100 0.001 0.000 1.305 129 R CB -2.330 27.970 30.300 0.000 0.000 1.950 129 R HN 0.475 nan 8.270 nan 0.000 0.526 130 M N 1.852 121.471 119.600 0.032 0.000 2.200 130 M HA 0.268 4.749 4.480 0.002 0.000 0.355 130 M C -0.586 175.784 176.300 0.116 0.000 1.283 130 M CA -0.050 55.294 55.300 0.073 0.000 1.124 130 M CB 0.618 33.251 32.600 0.054 0.000 1.625 130 M HN 0.163 nan 8.290 nan 0.000 0.463 131 L N 6.951 128.265 121.223 0.152 0.000 2.343 131 L HA 0.565 4.906 4.340 0.002 0.000 0.278 131 L C -1.568 175.436 176.870 0.222 0.000 0.996 131 L CA -0.197 54.743 54.840 0.166 0.000 0.831 131 L CB 1.407 43.541 42.059 0.125 0.000 1.232 131 L HN 0.658 nan 8.230 nan 0.000 0.413 132 I N 4.006 124.725 120.570 0.249 0.000 2.336 132 I HA 0.472 4.643 4.170 0.002 0.000 0.292 132 I C 0.024 176.258 176.117 0.195 0.000 0.991 132 I CA 0.096 61.559 61.300 0.271 0.000 1.227 132 I CB 1.828 40.037 38.000 0.348 0.000 1.366 132 I HN 0.533 nan 8.210 nan 0.000 0.466 133 T N 7.120 121.766 114.554 0.154 0.000 2.786 133 T HA 0.645 4.996 4.350 0.002 0.000 0.283 133 T C -0.250 174.508 174.700 0.096 0.000 0.992 133 T CA -0.259 61.907 62.100 0.111 0.000 0.954 133 T CB 0.664 69.576 68.868 0.074 0.000 0.934 133 T HN 0.216 nan 8.240 nan 0.000 0.440 134 I N 3.901 124.544 120.570 0.121 0.000 2.389 134 I HA 0.431 4.602 4.170 0.002 0.000 0.288 134 I C -0.650 175.523 176.117 0.093 0.000 0.999 134 I CA -0.599 60.777 61.300 0.126 0.000 1.129 134 I CB 1.350 39.474 38.000 0.208 0.000 1.288 134 I HN 0.354 nan 8.210 nan 0.000 0.444 135 L N 6.112 127.302 121.223 -0.055 0.000 2.322 135 L HA 0.894 5.235 4.340 0.002 0.000 0.281 135 L C 0.318 176.929 176.870 -0.431 0.000 1.014 135 L CA -0.260 54.430 54.840 -0.249 0.000 0.815 135 L CB 1.759 43.711 42.059 -0.178 0.000 1.247 135 L HN 0.761 nan 8.230 nan 0.000 0.421 136 G N 1.099 109.294 108.800 -1.009 0.000 2.619 136 G HA2 0.599 4.560 3.960 0.002 0.000 0.305 136 G HA3 0.599 4.560 3.960 0.002 0.000 0.305 136 G C -1.541 172.847 174.900 -0.853 0.000 1.330 136 G CA -0.343 44.281 45.100 -0.794 0.000 0.789 136 G HN 0.312 nan 8.290 nan 0.000 0.487 137 T N 0.240 114.647 114.554 -0.245 0.000 2.841 137 T HA 0.542 4.894 4.350 0.002 0.000 0.283 137 T C -0.086 174.769 174.700 0.258 0.000 1.000 137 T CA -0.350 61.759 62.100 0.014 0.000 0.977 137 T CB 1.860 70.725 68.868 -0.004 0.000 0.979 137 T HN 0.467 nan 8.240 nan 0.000 0.446 138 V N 3.773 123.906 119.914 0.366 0.000 2.555 138 V HA 0.169 4.290 4.120 0.002 0.000 0.286 138 V C 0.833 176.963 176.094 0.060 0.000 1.044 138 V CA -0.422 62.016 62.300 0.230 0.000 1.026 138 V CB 0.332 32.292 31.823 0.229 0.000 0.981 138 V HN 0.728 nan 8.190 nan 0.000 0.480 139 K N 5.476 125.864 120.400 -0.021 0.000 2.414 139 K HA 0.179 4.500 4.320 0.002 0.000 0.272 139 K C -2.358 174.183 176.600 -0.099 0.000 0.993 139 K CA -1.151 55.103 56.287 -0.055 0.000 0.964 139 K CB 0.278 32.739 32.500 -0.064 0.000 0.925 139 K HN 0.430 nan 8.250 nan 0.000 0.487 140 P HA -0.013 nan 4.420 nan 0.000 0.268 140 P C -1.017 176.223 177.300 -0.101 0.000 1.205 140 P CA 0.279 63.340 63.100 -0.066 0.000 0.771 140 P CB 0.260 31.939 31.700 -0.035 0.000 0.858 141 N N -0.894 117.739 118.700 -0.113 0.000 2.754 141 N HA -0.182 4.559 4.740 0.002 0.000 0.248 141 N C -0.239 175.157 175.510 -0.190 0.000 1.093 141 N CA 0.186 53.165 53.050 -0.119 0.000 0.699 141 N CB -1.484 36.961 38.487 -0.072 0.000 1.016 141 N HN 0.538 nan 8.380 nan 0.000 0.552 142 A N -0.129 122.477 122.820 -0.356 0.000 2.407 142 A HA 0.383 4.704 4.320 0.002 0.000 0.248 142 A C 1.132 178.447 177.584 -0.449 0.000 1.082 142 A CA 0.278 52.005 52.037 -0.515 0.000 0.785 142 A CB 0.505 18.935 19.000 -0.950 0.000 1.020 142 A HN 0.445 nan 8.150 nan 0.000 0.489 143 N N -0.250 118.322 118.700 -0.213 0.000 2.564 143 N HA 0.107 4.848 4.740 0.002 0.000 0.202 143 N C 0.190 175.805 175.510 0.175 0.000 1.052 143 N CA 0.751 53.799 53.050 -0.004 0.000 0.872 143 N CB 0.298 38.773 38.487 -0.018 0.000 1.303 143 N HN 0.808 nan 8.380 nan 0.000 0.440 144 R N -0.433 120.131 120.500 0.107 0.000 2.680 144 R HA 0.490 4.831 4.340 0.002 0.000 0.269 144 R C -1.652 174.669 176.300 0.036 0.000 1.026 144 R CA -0.724 55.447 56.100 0.120 0.000 0.889 144 R CB 0.924 31.233 30.300 0.014 0.000 1.241 144 R HN -0.080 nan 8.270 nan 0.000 0.463 145 I N 1.025 121.561 120.570 -0.055 0.000 2.689 145 I HA 0.745 4.916 4.170 0.002 0.000 0.299 145 I C -0.750 175.230 176.117 -0.228 0.000 1.059 145 I CA -1.093 60.103 61.300 -0.172 0.000 1.055 145 I CB 2.389 40.170 38.000 -0.366 0.000 1.243 145 I HN 0.895 nan 8.210 nan 0.000 0.425 146 A N 6.433 129.160 122.820 -0.155 0.000 2.408 146 A HA 0.782 5.103 4.320 0.002 0.000 0.295 146 A C -1.217 176.312 177.584 -0.092 0.000 1.040 146 A CA -0.480 51.451 52.037 -0.176 0.000 0.707 146 A CB 1.196 20.149 19.000 -0.078 0.000 1.235 146 A HN 0.623 nan 8.150 nan 0.000 0.418 147 L N 2.243 123.408 121.223 -0.096 0.000 2.295 147 L HA 0.524 4.865 4.340 0.002 0.000 0.285 147 L C -0.951 175.846 176.870 -0.121 0.000 1.035 147 L CA -0.681 54.094 54.840 -0.108 0.000 0.806 147 L CB 1.605 43.601 42.059 -0.105 0.000 1.214 147 L HN 0.596 nan 8.230 nan 0.000 0.426 148 D N 3.673 124.012 120.400 -0.102 0.000 2.505 148 D HA 0.305 4.946 4.640 0.002 0.000 0.250 148 D C -0.855 175.398 176.300 -0.079 0.000 1.164 148 D CA -0.239 53.775 54.000 0.023 0.000 0.870 148 D CB 1.844 42.714 40.800 0.116 0.000 1.160 148 D HN 0.163 nan 8.370 nan 0.000 0.549 149 F N 2.219 122.171 119.950 0.004 0.000 2.438 149 F HA 0.134 4.662 4.527 0.001 0.000 0.360 149 F C 1.202 177.058 175.800 0.093 0.000 1.118 149 F CA -0.199 57.841 58.000 0.068 0.000 1.164 149 F CB 0.811 39.874 39.000 0.106 0.000 1.131 149 F HN -0.058 nan 8.300 nan 0.000 0.527 150 Q N 3.949 123.856 119.800 0.179 0.000 2.293 150 Q HA 0.358 4.699 4.340 0.002 0.000 0.261 150 Q C -0.334 175.736 176.000 0.117 0.000 0.960 150 Q CA -0.891 54.983 55.803 0.118 0.000 0.882 150 Q CB 2.677 31.444 28.738 0.049 0.000 1.275 150 Q HN 0.593 nan 8.270 nan 0.000 0.445 151 R N 1.687 122.246 120.500 0.098 0.000 2.471 151 R HA 0.374 4.715 4.340 0.002 0.000 0.292 151 R C 0.425 176.745 176.300 0.033 0.000 1.192 151 R CA 0.712 56.853 56.100 0.069 0.000 1.257 151 R CB -0.325 30.020 30.300 0.075 0.000 1.130 151 R HN 0.953 nan 8.270 nan 0.000 0.558 152 G N 3.414 112.228 108.800 0.022 0.000 2.543 152 G HA2 -0.464 3.497 3.960 0.002 0.000 0.286 152 G HA3 -0.464 3.497 3.960 0.002 0.000 0.286 152 G C 0.540 175.437 174.900 -0.005 0.000 1.153 152 G CA 0.566 45.669 45.100 0.005 0.000 0.968 152 G HN 0.603 nan 8.290 nan 0.000 0.544 153 N N 1.297 119.986 118.700 -0.019 0.000 2.422 153 N HA 0.155 4.896 4.740 0.002 0.000 0.181 153 N C 0.182 175.655 175.510 -0.062 0.000 1.080 153 N CA 1.029 54.056 53.050 -0.038 0.000 0.893 153 N CB 0.102 38.563 38.487 -0.044 0.000 0.973 153 N HN 0.459 nan 8.380 nan 0.000 0.456 154 D N -0.337 120.037 120.400 -0.044 0.000 2.313 154 D HA 0.148 4.789 4.640 0.002 0.000 0.247 154 D C -0.660 175.623 176.300 -0.029 0.000 1.094 154 D CA -0.136 53.828 54.000 -0.061 0.000 0.925 154 D CB 1.753 42.539 40.800 -0.023 0.000 1.188 154 D HN -0.235 nan 8.370 nan 0.000 0.430 155 V N 2.433 122.308 119.914 -0.065 0.000 2.334 155 V HA 0.340 4.461 4.120 0.002 0.000 0.281 155 V C 1.156 177.335 176.094 0.143 0.000 1.016 155 V CA -0.453 61.870 62.300 0.039 0.000 0.832 155 V CB 1.060 32.878 31.823 -0.009 0.000 0.999 155 V HN 0.718 nan 8.190 nan 0.000 0.439 156 A N 4.921 127.885 122.820 0.241 0.000 1.898 156 A HA 0.052 4.373 4.320 0.002 0.000 0.216 156 A C 0.620 178.478 177.584 0.457 0.000 1.181 156 A CA 1.545 53.782 52.037 0.333 0.000 0.620 156 A CB -0.006 19.219 19.000 0.374 0.000 0.819 156 A HN 0.738 nan 8.150 nan 0.000 0.442 157 F N -0.471 119.574 119.950 0.159 0.000 2.730 157 F HA 0.510 5.038 4.527 0.001 0.000 0.335 157 F C -1.181 174.675 175.800 0.093 0.000 1.212 157 F CA -1.755 56.192 58.000 -0.088 0.000 1.016 157 F CB 0.791 39.418 39.000 -0.622 0.000 1.290 157 F HN 0.219 nan 8.300 nan 0.000 0.495 158 H N 6.457 125.422 119.070 -0.175 0.000 2.504 158 H HA 0.510 5.067 4.556 0.002 0.000 0.322 158 H C -1.894 173.163 175.328 -0.452 0.000 1.055 158 H CA -0.681 55.261 56.048 -0.177 0.000 1.231 158 H CB 1.056 30.941 29.762 0.205 0.000 1.417 158 H HN 0.505 nan 8.280 nan 0.000 0.472 159 F N 6.000 125.365 119.950 -0.975 0.000 2.403 159 F HA 0.346 4.875 4.527 0.003 0.000 0.355 159 F C -1.099 174.277 175.800 -0.707 0.000 1.119 159 F CA -0.569 56.941 58.000 -0.816 0.000 1.007 159 F CB 0.753 39.264 39.000 -0.814 0.000 1.194 159 F HN 0.694 nan 8.300 nan 0.000 0.443 160 N N 7.879 125.950 118.700 -1.048 0.000 2.727 160 N HA 0.334 5.075 4.740 0.002 0.000 0.252 160 N C -3.020 172.092 175.510 -0.663 0.000 1.283 160 N CA -1.805 50.762 53.050 -0.806 0.000 0.782 160 N CB 1.376 39.440 38.487 -0.705 0.000 1.199 160 N HN 0.198 nan 8.380 nan 0.000 0.520 161 P HA 0.070 nan 4.420 nan 0.000 0.266 161 P C -0.922 176.236 177.300 -0.237 0.000 1.215 161 P CA 0.328 63.097 63.100 -0.550 0.000 0.763 161 P CB 0.362 31.463 31.700 -0.999 0.000 0.806 162 R N 3.208 123.661 120.500 -0.078 0.000 2.295 162 R HA 0.337 4.678 4.340 0.002 0.000 0.324 162 R C 0.417 176.634 176.300 -0.138 0.000 0.968 162 R CA -0.481 55.594 56.100 -0.042 0.000 0.837 162 R CB 0.567 30.820 30.300 -0.078 0.000 1.133 162 R HN 0.388 nan 8.270 nan 0.000 0.450 163 F N 0.677 120.580 119.950 -0.078 0.000 2.293 163 F HA -0.004 4.523 4.527 0.001 0.000 0.297 163 F C 1.092 176.762 175.800 -0.216 0.000 1.089 163 F CA 0.694 58.587 58.000 -0.177 0.000 1.377 163 F CB 0.212 39.181 39.000 -0.052 0.000 1.051 163 F HN 0.396 nan 8.300 nan 0.000 0.511 164 N N 0.451 119.165 118.700 0.023 0.000 2.690 164 N HA 0.057 4.798 4.740 0.002 0.000 0.255 164 N C -1.471 174.011 175.510 -0.046 0.000 1.195 164 N CA -0.077 52.952 53.050 -0.034 0.000 0.790 164 N CB 0.462 38.944 38.487 -0.007 0.000 1.216 164 N HN 0.107 nan 8.380 nan 0.000 0.528 165 E N 2.465 122.619 120.200 -0.077 0.000 2.101 165 E HA 0.247 4.598 4.350 0.002 0.000 0.260 165 E C -0.544 176.019 176.600 -0.063 0.000 0.897 165 E CA -0.391 55.970 56.400 -0.066 0.000 0.744 165 E CB 0.111 29.766 29.700 -0.076 0.000 1.140 165 E HN 0.415 nan 8.360 nan 0.000 0.419 166 N N 4.350 123.022 118.700 -0.048 0.000 2.714 166 N HA -0.244 4.497 4.740 0.002 0.000 0.252 166 N C -0.764 174.717 175.510 -0.048 0.000 1.014 166 N CA 1.182 54.207 53.050 -0.042 0.000 0.735 166 N CB -1.302 37.163 38.487 -0.037 0.000 0.924 166 N HN 0.746 nan 8.380 nan 0.000 0.540 167 N N -2.283 116.386 118.700 -0.052 0.000 2.776 167 N HA -0.221 4.520 4.740 0.002 0.000 0.250 167 N C -0.848 174.616 175.510 -0.077 0.000 1.112 167 N CA 0.952 53.969 53.050 -0.055 0.000 0.733 167 N CB -0.462 38.001 38.487 -0.040 0.000 1.097 167 N HN 0.487 nan 8.380 nan 0.000 0.558 168 R N 0.573 121.012 120.500 -0.101 0.000 2.750 168 R HA 0.446 4.787 4.340 0.002 0.000 0.281 168 R C 0.437 176.598 176.300 -0.231 0.000 0.972 168 R CA -0.569 55.448 56.100 -0.137 0.000 0.912 168 R CB 1.659 31.896 30.300 -0.105 0.000 1.187 168 R HN 0.094 nan 8.270 nan 0.000 0.464 169 R N 0.813 121.096 120.500 -0.361 0.000 2.312 169 R HA 0.603 4.944 4.340 0.002 0.000 0.311 169 R C -0.515 175.484 176.300 -0.502 0.000 1.004 169 R CA -0.756 54.892 56.100 -0.753 0.000 0.902 169 R CB 1.714 31.235 30.300 -1.299 0.000 1.073 169 R HN 0.248 nan 8.270 nan 0.000 0.457 170 V N 5.001 124.722 119.914 -0.322 0.000 3.048 170 V HA 0.440 4.561 4.120 0.002 0.000 0.303 170 V C -1.191 174.964 176.094 0.102 0.000 1.214 170 V CA -0.783 61.513 62.300 -0.007 0.000 0.984 170 V CB 2.596 34.380 31.823 -0.066 0.000 1.054 170 V HN 0.630 nan 8.190 nan 0.000 0.430 171 I N 5.646 126.243 120.570 0.045 0.000 2.321 171 I HA 0.507 4.678 4.170 0.002 0.000 0.291 171 I C -0.543 175.479 176.117 -0.158 0.000 0.998 171 I CA -0.720 60.486 61.300 -0.157 0.000 1.227 171 I CB 1.792 39.662 38.000 -0.217 0.000 1.368 171 I HN 0.281 nan 8.210 nan 0.000 0.466 172 V N 5.844 125.612 119.914 -0.243 0.000 2.398 172 V HA 0.350 4.471 4.120 0.002 0.000 0.286 172 V C -0.326 175.657 176.094 -0.186 0.000 1.026 172 V CA -0.477 61.730 62.300 -0.156 0.000 0.868 172 V CB 1.515 33.251 31.823 -0.144 0.000 0.982 172 V HN 0.799 nan 8.190 nan 0.000 0.443 173 C N 4.999 124.295 119.300 -0.006 0.000 2.417 173 C HA 0.777 5.238 4.460 0.002 0.000 0.324 173 C C 0.225 175.349 174.990 0.223 0.000 1.240 173 C CA -0.540 58.515 59.018 0.061 0.000 1.632 173 C CB 0.973 28.850 27.740 0.229 0.000 2.241 173 C HN 0.949 nan 8.230 nan 0.000 0.499 174 N N -0.031 118.818 118.700 0.248 0.000 3.106 174 N HA 0.564 5.305 4.740 0.002 0.000 0.253 174 N C -1.529 174.317 175.510 0.560 0.000 1.506 174 N CA -0.208 53.122 53.050 0.467 0.000 0.876 174 N CB 2.308 41.054 38.487 0.432 0.000 1.452 174 N HN 0.613 nan 8.380 nan 0.000 0.542 175 T N 0.817 115.720 114.554 0.582 0.000 2.876 175 T HA 0.440 4.791 4.350 0.002 0.000 0.289 175 T C -0.810 173.989 174.700 0.165 0.000 1.014 175 T CA -0.552 61.793 62.100 0.409 0.000 0.986 175 T CB 1.484 70.599 68.868 0.412 0.000 1.021 175 T HN 0.397 nan 8.240 nan 0.000 0.458 176 K N 3.612 123.893 120.400 -0.199 0.000 2.394 176 K HA 0.625 4.946 4.320 0.002 0.000 0.260 176 K C -1.400 175.020 176.600 -0.300 0.000 0.967 176 K CA -0.657 55.275 56.287 -0.593 0.000 0.855 176 K CB 0.602 32.207 32.500 -1.491 0.000 1.101 176 K HN 0.487 nan 8.250 nan 0.000 0.433 177 L N 4.359 125.463 121.223 -0.198 0.000 2.349 177 L HA 0.313 4.654 4.340 0.002 0.000 0.278 177 L C -0.542 176.263 176.870 -0.110 0.000 0.996 177 L CA -0.775 54.005 54.840 -0.101 0.000 0.825 177 L CB 1.767 43.808 42.059 -0.029 0.000 1.243 177 L HN 0.833 nan 8.230 nan 0.000 0.412 178 D N 2.799 123.142 120.400 -0.095 0.000 2.751 178 D HA -0.277 4.364 4.640 0.002 0.000 0.233 178 D C 0.779 177.016 176.300 -0.106 0.000 1.149 178 D CA 1.251 55.203 54.000 -0.079 0.000 0.682 178 D CB -0.818 39.954 40.800 -0.047 0.000 1.068 178 D HN 0.947 nan 8.370 nan 0.000 0.429 179 N N -1.333 117.263 118.700 -0.172 0.000 2.965 179 N HA -0.194 4.547 4.740 0.002 0.000 0.232 179 N C -0.961 174.406 175.510 -0.239 0.000 0.913 179 N CA 0.611 53.536 53.050 -0.208 0.000 0.981 179 N CB -0.455 37.963 38.487 -0.115 0.000 1.077 179 N HN 0.277 nan 8.380 nan 0.000 0.589 180 N N 0.303 118.873 118.700 -0.217 0.000 2.408 180 N HA 0.209 4.951 4.740 0.002 0.000 0.280 180 N C -0.563 174.840 175.510 -0.178 0.000 1.002 180 N CA -0.066 52.902 53.050 -0.136 0.000 0.907 180 N CB 0.373 38.838 38.487 -0.036 0.000 1.161 180 N HN 0.148 nan 8.380 nan 0.000 0.488 181 W N 1.017 122.320 121.300 0.006 0.000 2.190 181 W HA 0.358 5.019 4.660 0.001 0.000 0.330 181 W C 1.390 177.934 176.519 0.042 0.000 1.299 181 W CA -0.189 57.165 57.345 0.015 0.000 1.215 181 W CB 0.626 30.081 29.460 -0.007 0.000 1.147 181 W HN 0.492 nan 8.180 nan 0.000 0.563 182 G N 1.609 110.603 108.800 0.322 0.000 2.695 182 G HA2 0.293 4.254 3.960 0.002 0.000 0.213 182 G HA3 0.293 4.254 3.960 0.002 0.000 0.213 182 G C -0.779 174.252 174.900 0.217 0.000 1.406 182 G CA -1.026 44.206 45.100 0.220 0.000 1.049 182 G HN 0.453 nan 8.290 nan 0.000 0.573 183 R N 0.731 121.334 120.500 0.172 0.000 2.401 183 R HA 0.126 4.467 4.340 0.002 0.000 0.299 183 R C -0.217 176.191 176.300 0.180 0.000 1.064 183 R CA 0.150 56.336 56.100 0.143 0.000 1.000 183 R CB 0.170 30.532 30.300 0.104 0.000 0.973 183 R HN 0.503 nan 8.270 nan 0.000 0.438 184 E N 2.595 122.883 120.200 0.147 0.000 2.366 184 E HA 0.030 4.381 4.350 0.002 0.000 0.266 184 E C -0.733 175.958 176.600 0.153 0.000 1.051 184 E CA 0.115 56.604 56.400 0.149 0.000 0.884 184 E CB 0.998 30.741 29.700 0.073 0.000 1.006 184 E HN 0.484 nan 8.360 nan 0.000 0.417 185 E N 2.187 122.506 120.200 0.199 0.000 2.176 185 E HA 0.323 4.674 4.350 0.002 0.000 0.267 185 E C -0.855 175.821 176.600 0.127 0.000 0.893 185 E CA -0.515 55.994 56.400 0.180 0.000 0.761 185 E CB 1.660 31.526 29.700 0.277 0.000 1.133 185 E HN 0.189 nan 8.360 nan 0.000 0.409 186 R N 2.316 122.865 120.500 0.081 0.000 2.494 186 R HA 0.289 4.630 4.340 0.002 0.000 0.305 186 R C -0.847 175.481 176.300 0.047 0.000 0.959 186 R CA -0.865 55.261 56.100 0.044 0.000 0.864 186 R CB 1.684 31.997 30.300 0.022 0.000 1.159 186 R HN 0.309 nan 8.270 nan 0.000 0.446 187 Q N 0.910 120.734 119.800 0.040 0.000 2.331 187 Q HA 0.213 4.554 4.340 0.002 0.000 0.267 187 Q C -0.124 175.905 176.000 0.049 0.000 1.006 187 Q CA -0.357 55.473 55.803 0.045 0.000 0.818 187 Q CB 1.858 30.628 28.738 0.053 0.000 1.276 187 Q HN 0.663 nan 8.270 nan 0.000 0.450 188 S N 1.716 117.443 115.700 0.045 0.000 2.535 188 S HA 0.164 4.635 4.470 0.002 0.000 0.214 188 S C 0.321 174.968 174.600 0.077 0.000 0.980 188 S CA -0.235 57.995 58.200 0.050 0.000 0.907 188 S CB 0.232 63.443 63.200 0.018 0.000 0.790 188 S HN 0.387 nan 8.310 nan 0.000 0.510 189 V N 2.944 122.897 119.914 0.065 0.000 2.485 189 V HA 0.284 4.405 4.120 0.002 0.000 0.287 189 V C -0.622 175.535 176.094 0.106 0.000 1.022 189 V CA 0.197 62.535 62.300 0.063 0.000 1.067 189 V CB -0.234 31.601 31.823 0.019 0.000 0.967 189 V HN 0.536 nan 8.190 nan 0.000 0.479 190 F N 8.552 128.462 119.950 -0.065 0.000 2.513 190 F HA 0.552 5.081 4.527 0.002 0.000 0.358 190 F C -1.842 173.894 175.800 -0.107 0.000 1.118 190 F CA -1.981 55.973 58.000 -0.076 0.000 1.037 190 F CB 2.157 41.099 39.000 -0.097 0.000 1.276 190 F HN 0.423 nan 8.300 nan 0.000 0.446 191 P HA 0.144 nan 4.420 nan 0.000 0.262 191 P C -0.554 176.478 177.300 -0.446 0.000 1.304 191 P CA 0.325 63.208 63.100 -0.362 0.000 0.859 191 P CB -0.108 31.307 31.700 -0.475 0.000 1.310 192 F N 0.942 120.714 119.950 -0.296 0.000 2.371 192 F HA 0.404 4.932 4.527 0.002 0.000 0.329 192 F C 0.909 176.876 175.800 0.278 0.000 1.107 192 F CA -0.345 57.606 58.000 -0.082 0.000 1.137 192 F CB 0.853 39.644 39.000 -0.349 0.000 1.214 192 F HN -0.239 nan 8.300 nan 0.000 0.536 193 E N 0.011 120.532 120.200 0.534 0.000 2.278 193 E HA 0.287 4.638 4.350 0.002 0.000 0.272 193 E C -1.303 175.535 176.600 0.398 0.000 0.890 193 E CA -0.873 55.797 56.400 0.451 0.000 0.770 193 E CB 1.722 31.579 29.700 0.262 0.000 1.212 193 E HN 0.427 nan 8.360 nan 0.000 0.415 194 S N 1.433 117.324 115.700 0.318 0.000 2.626 194 S HA 0.236 4.707 4.470 0.002 0.000 0.303 194 S C 1.342 175.995 174.600 0.088 0.000 1.256 194 S CA 0.803 59.053 58.200 0.084 0.000 1.069 194 S CB 0.443 63.647 63.200 0.007 0.000 0.807 194 S HN 0.988 nan 8.310 nan 0.000 0.500 195 G N 2.628 111.465 108.800 0.061 0.000 2.225 195 G HA2 -0.240 3.721 3.960 0.002 0.000 0.254 195 G HA3 -0.240 3.721 3.960 0.002 0.000 0.254 195 G C -0.116 174.837 174.900 0.088 0.000 0.988 195 G CA 0.079 45.213 45.100 0.058 0.000 0.625 195 G HN 0.618 nan 8.290 nan 0.000 0.527 196 K N 1.520 122.007 120.400 0.145 0.000 2.164 196 K HA 0.505 4.826 4.320 0.002 0.000 0.258 196 K C -2.616 174.101 176.600 0.194 0.000 0.951 196 K CA -1.954 54.422 56.287 0.149 0.000 0.844 196 K CB 2.398 34.990 32.500 0.153 0.000 1.099 196 K HN 0.041 nan 8.250 nan 0.000 0.435 197 P HA 0.052 nan 4.420 nan 0.000 0.271 197 P C -0.987 176.388 177.300 0.124 0.000 1.216 197 P CA -0.016 63.101 63.100 0.029 0.000 0.776 197 P CB 0.204 31.877 31.700 -0.046 0.000 0.881 198 F N -0.330 119.677 119.950 0.095 0.000 2.620 198 F HA 0.793 5.321 4.527 0.002 0.000 0.320 198 F C -0.643 175.201 175.800 0.073 0.000 1.069 198 F CA -1.562 56.496 58.000 0.097 0.000 0.953 198 F CB 2.040 41.180 39.000 0.234 0.000 1.322 198 F HN 0.159 nan 8.300 nan 0.000 0.479 199 K N 2.700 123.260 120.400 0.268 0.000 2.471 199 K HA 0.657 4.978 4.320 0.002 0.000 0.252 199 K C -1.928 174.856 176.600 0.307 0.000 0.938 199 K CA -0.559 55.852 56.287 0.207 0.000 0.796 199 K CB 1.657 34.202 32.500 0.074 0.000 1.161 199 K HN 0.861 nan 8.250 nan 0.000 0.425 200 I N 3.779 124.570 120.570 0.369 0.000 2.354 200 I HA 0.237 4.408 4.170 0.002 0.000 0.292 200 I C -0.378 175.822 176.117 0.139 0.000 0.989 200 I CA -0.673 60.763 61.300 0.226 0.000 1.188 200 I CB 1.866 40.008 38.000 0.235 0.000 1.342 200 I HN 0.496 nan 8.210 nan 0.000 0.457 201 Q N 5.339 125.193 119.800 0.090 0.000 2.333 201 Q HA 0.539 4.880 4.340 0.002 0.000 0.268 201 Q C -1.290 174.769 176.000 0.100 0.000 1.007 201 Q CA -0.728 55.135 55.803 0.100 0.000 0.810 201 Q CB 3.057 31.850 28.738 0.092 0.000 1.264 201 Q HN 0.432 nan 8.270 nan 0.000 0.452 202 V N 3.848 123.855 119.914 0.155 0.000 2.357 202 V HA 0.321 4.442 4.120 0.002 0.000 0.284 202 V C -0.674 175.548 176.094 0.213 0.000 1.018 202 V CA -0.757 61.665 62.300 0.202 0.000 0.841 202 V CB 1.175 33.186 31.823 0.313 0.000 0.991 202 V HN 0.571 nan 8.190 nan 0.000 0.437 203 L N 6.762 128.090 121.223 0.175 0.000 2.282 203 L HA 0.582 4.923 4.340 0.002 0.000 0.288 203 L C -0.119 176.814 176.870 0.104 0.000 1.033 203 L CA 0.115 55.035 54.840 0.133 0.000 0.807 203 L CB 1.669 43.789 42.059 0.101 0.000 1.209 203 L HN 0.465 nan 8.230 nan 0.000 0.423 204 V N 5.464 125.412 119.914 0.057 0.000 2.455 204 V HA 0.355 4.476 4.120 0.002 0.000 0.273 204 V C 0.330 176.350 176.094 -0.123 0.000 1.045 204 V CA -0.466 61.786 62.300 -0.081 0.000 0.976 204 V CB 0.485 32.258 31.823 -0.083 0.000 0.993 204 V HN 0.785 nan 8.190 nan 0.000 0.475 205 E N 5.361 125.420 120.200 -0.235 0.000 2.316 205 E HA 0.358 4.709 4.350 0.002 0.000 0.258 205 E C -1.941 174.500 176.600 -0.264 0.000 0.952 205 E CA -1.875 54.353 56.400 -0.286 0.000 0.818 205 E CB 1.611 31.026 29.700 -0.476 0.000 1.260 205 E HN 0.268 nan 8.360 nan 0.000 0.416 206 P HA -0.158 nan 4.420 nan 0.000 0.216 206 P C 0.275 177.520 177.300 -0.091 0.000 1.153 206 P CA 1.456 64.474 63.100 -0.137 0.000 0.858 206 P CB 0.252 31.880 31.700 -0.120 0.000 0.789 207 D N -3.137 117.093 120.400 -0.282 0.000 2.407 207 D HA 0.062 4.703 4.640 0.002 0.000 0.208 207 D C 0.671 176.686 176.300 -0.475 0.000 1.083 207 D CA 0.432 54.311 54.000 -0.201 0.000 0.844 207 D CB 0.189 40.952 40.800 -0.063 0.000 0.967 207 D HN 0.427 nan 8.370 nan 0.000 0.506 208 H N -2.199 116.468 119.070 -0.671 0.000 3.014 208 H HA 0.284 4.841 4.556 0.002 0.000 0.337 208 H C -1.176 173.687 175.328 -0.776 0.000 1.320 208 H CA -0.822 54.718 56.048 -0.847 0.000 1.128 208 H CB 0.003 29.552 29.762 -0.354 0.000 1.862 208 H HN -0.312 nan 8.280 nan 0.000 0.536 209 F N 1.002 120.708 119.950 -0.407 0.000 2.396 209 F HA 0.348 4.876 4.527 0.001 0.000 0.343 209 F C 0.862 176.636 175.800 -0.042 0.000 1.104 209 F CA -0.294 57.558 58.000 -0.247 0.000 1.161 209 F CB 1.225 39.900 39.000 -0.542 0.000 1.146 209 F HN 0.275 nan 8.300 nan 0.000 0.522 210 K N 2.969 123.514 120.400 0.242 0.000 2.339 210 K HA 0.608 4.929 4.320 0.002 0.000 0.264 210 K C -1.513 175.196 176.600 0.182 0.000 0.986 210 K CA -0.523 55.915 56.287 0.251 0.000 0.866 210 K CB 1.281 33.944 32.500 0.273 0.000 1.103 210 K HN 0.467 nan 8.250 nan 0.000 0.441 211 V N 2.899 122.880 119.914 0.111 0.000 2.435 211 V HA 0.665 4.786 4.120 0.002 0.000 0.290 211 V C -0.396 175.680 176.094 -0.030 0.000 1.030 211 V CA -0.830 61.480 62.300 0.017 0.000 0.881 211 V CB 1.361 33.139 31.823 -0.076 0.000 0.983 211 V HN 0.888 nan 8.190 nan 0.000 0.445 212 A N 4.501 127.323 122.820 0.004 0.000 2.356 212 A HA 0.869 5.190 4.320 0.002 0.000 0.310 212 A C -1.012 176.560 177.584 -0.020 0.000 1.075 212 A CA -0.538 51.499 52.037 0.000 0.000 0.746 212 A CB 1.767 20.808 19.000 0.068 0.000 1.221 212 A HN 0.634 nan 8.150 nan 0.000 0.443 213 V N 2.840 122.709 119.914 -0.075 0.000 2.459 213 V HA 0.353 4.474 4.120 0.002 0.000 0.295 213 V C -0.146 175.900 176.094 -0.080 0.000 1.029 213 V CA -0.789 61.444 62.300 -0.112 0.000 0.874 213 V CB 1.274 32.873 31.823 -0.372 0.000 0.985 213 V HN 0.973 nan 8.190 nan 0.000 0.438 214 N N 3.813 122.504 118.700 -0.016 0.000 2.725 214 N HA -0.195 4.546 4.740 0.002 0.000 0.251 214 N C 0.335 175.843 175.510 -0.002 0.000 1.031 214 N CA 1.168 54.216 53.050 -0.002 0.000 0.720 214 N CB -0.986 37.486 38.487 -0.025 0.000 0.930 214 N HN 0.974 nan 8.380 nan 0.000 0.543 215 D N -3.924 116.485 120.400 0.014 0.000 3.059 215 D HA -0.228 4.413 4.640 0.002 0.000 0.213 215 D C 0.146 176.462 176.300 0.027 0.000 1.144 215 D CA 1.693 55.708 54.000 0.024 0.000 0.975 215 D CB -1.240 39.573 40.800 0.021 0.000 1.125 215 D HN 0.732 nan 8.370 nan 0.000 0.412 216 A N 0.292 123.119 122.820 0.012 0.000 2.318 216 A HA 0.477 4.798 4.320 0.002 0.000 0.324 216 A C -0.171 177.436 177.584 0.039 0.000 1.170 216 A CA -0.525 51.528 52.037 0.027 0.000 0.810 216 A CB 0.992 19.992 19.000 0.000 0.000 1.198 216 A HN 0.221 nan 8.150 nan 0.000 0.484 217 H N 2.058 121.126 119.070 -0.003 0.000 3.157 217 H HA 0.145 4.702 4.556 0.002 0.000 0.299 217 H C 0.560 175.890 175.328 0.004 0.000 0.961 217 H CA 0.513 56.564 56.048 0.006 0.000 1.428 217 H CB 0.492 30.259 29.762 0.008 0.000 1.459 217 H HN 0.585 nan 8.280 nan 0.000 0.566 218 L N 5.334 126.257 121.223 -0.501 0.000 2.265 218 L HA 0.253 4.594 4.340 0.002 0.000 0.195 218 L C -0.569 176.023 176.870 -0.464 0.000 1.083 218 L CA 1.161 55.784 54.840 -0.361 0.000 0.798 218 L CB 0.027 42.001 42.059 -0.143 0.000 0.989 218 L HN 0.725 nan 8.230 nan 0.000 0.472 219 L N -3.370 117.562 121.223 -0.484 0.000 2.765 219 L HA 0.576 4.917 4.340 0.002 0.000 0.263 219 L C -1.324 175.544 176.870 -0.004 0.000 1.068 219 L CA -0.794 53.941 54.840 -0.175 0.000 0.903 219 L CB 1.381 43.474 42.059 0.057 0.000 1.512 219 L HN 0.025 nan 8.230 nan 0.000 0.404 220 Q N 0.128 119.973 119.800 0.074 0.000 2.365 220 Q HA 0.555 4.896 4.340 0.002 0.000 0.269 220 Q C -2.009 174.040 176.000 0.081 0.000 1.061 220 Q CA -0.575 55.248 55.803 0.034 0.000 0.816 220 Q CB 3.041 31.647 28.738 -0.219 0.000 1.325 220 Q HN 0.670 nan 8.270 nan 0.000 0.446 221 Y N 2.301 122.541 120.300 -0.100 0.000 2.338 221 Y HA 0.206 4.757 4.550 0.001 0.000 0.328 221 Y C -0.399 175.430 175.900 -0.119 0.000 0.965 221 Y CA -0.756 57.270 58.100 -0.123 0.000 1.208 221 Y CB 0.978 39.218 38.460 -0.366 0.000 1.132 221 Y HN 0.653 nan 8.280 nan 0.000 0.469 222 N N 4.451 122.938 118.700 -0.355 0.000 2.454 222 N HA -0.075 4.666 4.740 0.002 0.000 0.260 222 N C -0.642 174.705 175.510 -0.272 0.000 1.218 222 N CA -0.066 52.817 53.050 -0.278 0.000 0.904 222 N CB 0.385 38.742 38.487 -0.216 0.000 1.065 222 N HN 0.692 nan 8.380 nan 0.000 0.462 223 H N 4.149 123.174 119.070 -0.074 0.000 3.184 223 H HA -0.006 4.550 4.556 0.001 0.000 0.274 223 H C 0.914 176.242 175.328 -0.000 0.000 0.962 223 H CA 0.596 56.633 56.048 -0.017 0.000 1.441 223 H CB 0.561 30.263 29.762 -0.101 0.000 1.518 223 H HN 0.560 nan 8.280 nan 0.000 0.539 224 R N 2.046 122.673 120.500 0.211 0.000 2.175 224 R HA 0.116 4.457 4.340 0.002 0.000 0.202 224 R C 0.286 176.668 176.300 0.137 0.000 1.018 224 R CA 0.198 56.383 56.100 0.141 0.000 1.029 224 R CB 0.706 31.102 30.300 0.161 0.000 0.959 224 R HN 0.159 nan 8.270 nan 0.000 0.480 225 V N 2.451 122.472 119.914 0.178 0.000 2.385 225 V HA 0.089 4.210 4.120 0.002 0.000 0.269 225 V C 0.679 176.799 176.094 0.043 0.000 1.043 225 V CA 0.228 62.598 62.300 0.116 0.000 0.906 225 V CB 1.450 33.367 31.823 0.157 0.000 0.995 225 V HN 0.202 nan 8.190 nan 0.000 0.467 226 K N 2.707 123.110 120.400 0.004 0.000 2.352 226 K HA 0.179 4.500 4.320 0.002 0.000 0.194 226 K C 0.514 177.064 176.600 -0.083 0.000 1.038 226 K CA 0.167 56.424 56.287 -0.049 0.000 1.023 226 K CB 0.331 32.819 32.500 -0.019 0.000 0.840 226 K HN 0.408 nan 8.250 nan 0.000 0.519 227 K N 2.031 122.401 120.400 -0.050 0.000 2.187 227 K HA 0.170 4.491 4.320 0.002 0.000 0.242 227 K C 0.605 177.166 176.600 -0.064 0.000 1.179 227 K CA -0.133 56.125 56.287 -0.049 0.000 1.097 227 K CB 0.260 32.748 32.500 -0.020 0.000 1.634 227 K HN 0.037 nan 8.250 nan 0.000 0.335 228 L N 1.197 122.345 121.223 -0.125 0.000 2.191 228 L HA -0.238 4.103 4.340 0.002 0.000 0.212 228 L C 1.593 178.423 176.870 -0.067 0.000 1.103 228 L CA 1.449 56.198 54.840 -0.151 0.000 0.769 228 L CB -0.517 41.384 42.059 -0.263 0.000 0.908 228 L HN 0.655 nan 8.230 nan 0.000 0.438 229 N N -1.034 117.635 118.700 -0.052 0.000 2.515 229 N HA -0.143 4.598 4.740 0.002 0.000 0.185 229 N C 1.406 176.911 175.510 -0.008 0.000 1.109 229 N CA 0.444 53.476 53.050 -0.031 0.000 0.903 229 N CB 0.045 38.512 38.487 -0.034 0.000 0.969 229 N HN 0.347 nan 8.380 nan 0.000 0.450 230 E N 0.042 120.243 120.200 0.002 0.000 2.431 230 E HA 0.200 4.551 4.350 0.002 0.000 0.200 230 E C -0.195 176.433 176.600 0.047 0.000 0.995 230 E CA -0.193 56.218 56.400 0.018 0.000 0.915 230 E CB 0.444 30.152 29.700 0.012 0.000 0.930 230 E HN 0.441 nan 8.360 nan 0.000 0.496 231 I N 2.412 123.026 120.570 0.073 0.000 2.460 231 I HA -0.045 4.126 4.170 0.002 0.000 0.297 231 I C 0.850 177.045 176.117 0.130 0.000 1.139 231 I CA 0.277 61.664 61.300 0.144 0.000 1.340 231 I CB 0.213 38.351 38.000 0.229 0.000 1.444 231 I HN -0.001 nan 8.210 nan 0.000 0.557 232 S N 3.995 119.751 115.700 0.093 0.000 2.780 232 S HA 0.298 4.769 4.470 0.002 0.000 0.248 232 S C 0.115 174.737 174.600 0.037 0.000 1.036 232 S CA -0.585 57.646 58.200 0.052 0.000 1.061 232 S CB 0.295 63.509 63.200 0.024 0.000 1.037 232 S HN 0.560 nan 8.310 nan 0.000 0.584 233 K N 0.925 121.354 120.400 0.048 0.000 2.468 233 K HA 0.627 4.948 4.320 0.002 0.000 0.252 233 K C -2.107 174.463 176.600 -0.050 0.000 0.932 233 K CA -0.798 55.487 56.287 -0.003 0.000 0.794 233 K CB 1.999 34.493 32.500 -0.010 0.000 1.241 233 K HN 0.215 nan 8.250 nan 0.000 0.428 234 L N 2.587 123.734 121.223 -0.128 0.000 2.325 234 L HA 0.672 5.013 4.340 0.002 0.000 0.281 234 L C -0.628 176.123 176.870 -0.198 0.000 1.004 234 L CA 0.078 54.730 54.840 -0.313 0.000 0.823 234 L CB 1.683 43.441 42.059 -0.502 0.000 1.236 234 L HN 0.638 nan 8.230 nan 0.000 0.415 235 G N 6.167 114.860 108.800 -0.178 0.000 2.343 235 G HA2 0.628 4.589 3.960 0.002 0.000 0.319 235 G HA3 0.628 4.589 3.960 0.002 0.000 0.319 235 G C -0.877 173.989 174.900 -0.055 0.000 1.126 235 G CA -0.484 44.568 45.100 -0.081 0.000 0.889 235 G HN 0.622 nan 8.290 nan 0.000 0.457 236 I N 2.262 122.847 120.570 0.024 0.000 2.389 236 I HA 0.473 4.644 4.170 0.002 0.000 0.288 236 I C 0.139 176.298 176.117 0.070 0.000 0.999 236 I CA -0.578 60.754 61.300 0.053 0.000 1.129 236 I CB 1.943 40.017 38.000 0.122 0.000 1.288 236 I HN 0.592 nan 8.210 nan 0.000 0.444 237 S N 3.858 119.580 115.700 0.037 0.000 2.685 237 S HA 1.023 5.494 4.470 0.002 0.000 0.282 237 S C -0.281 174.324 174.600 0.008 0.000 1.159 237 S CA -0.241 57.979 58.200 0.034 0.000 0.833 237 S CB 2.344 65.564 63.200 0.033 0.000 1.151 237 S HN 1.309 nan 8.310 nan 0.000 0.485 238 G N 0.448 109.251 108.800 0.005 0.000 2.362 238 G HA2 0.077 4.038 3.960 0.002 0.000 0.517 238 G HA3 0.077 4.038 3.960 0.002 0.000 0.517 238 G C -1.854 173.034 174.900 -0.018 0.000 1.256 238 G CA -0.401 44.689 45.100 -0.017 0.000 1.027 238 G HN 0.781 nan 8.290 nan 0.000 0.491 239 D N 1.333 121.704 120.400 -0.048 0.000 2.631 239 D HA 0.422 5.063 4.640 0.002 0.000 0.227 239 D C 0.649 176.923 176.300 -0.042 0.000 1.146 239 D CA 0.682 54.641 54.000 -0.068 0.000 1.009 239 D CB -0.224 40.491 40.800 -0.141 0.000 1.057 239 D HN 0.764 nan 8.370 nan 0.000 0.509 240 I N -2.836 117.746 120.570 0.021 0.000 2.894 240 I HA 0.443 4.614 4.170 0.002 0.000 0.302 240 I C -0.998 175.157 176.117 0.063 0.000 1.188 240 I CA -1.043 60.318 61.300 0.100 0.000 1.014 240 I CB 2.868 41.005 38.000 0.229 0.000 1.242 240 I HN -0.342 nan 8.210 nan 0.000 0.430 241 D N 4.899 125.330 120.400 0.052 0.000 2.249 241 D HA 0.384 5.025 4.640 0.002 0.000 0.246 241 D C -0.844 175.444 176.300 -0.021 0.000 1.114 241 D CA -0.047 53.955 54.000 0.003 0.000 0.854 241 D CB 2.625 43.415 40.800 -0.018 0.000 1.132 241 D HN 0.384 nan 8.370 nan 0.000 0.461 242 L N 2.295 123.488 121.223 -0.050 0.000 2.272 242 L HA 0.230 4.571 4.340 0.002 0.000 0.289 242 L C 1.057 177.836 176.870 -0.151 0.000 1.032 242 L CA 0.140 54.921 54.840 -0.098 0.000 0.810 242 L CB 1.430 43.414 42.059 -0.126 0.000 1.205 242 L HN 0.268 nan 8.230 nan 0.000 0.422 243 T N 1.440 115.893 114.554 -0.169 0.000 3.010 243 T HA 0.150 4.501 4.350 0.002 0.000 0.252 243 T C 0.292 174.896 174.700 -0.160 0.000 1.047 243 T CA 0.766 62.773 62.100 -0.155 0.000 1.140 243 T CB 0.022 68.795 68.868 -0.158 0.000 0.885 243 T HN 0.529 nan 8.240 nan 0.000 0.464 244 S N -0.299 115.299 115.700 -0.169 0.000 2.548 244 S HA 0.645 5.116 4.470 0.002 0.000 0.278 244 S C -2.079 172.448 174.600 -0.122 0.000 1.150 244 S CA -0.578 57.536 58.200 -0.143 0.000 0.907 244 S CB 1.351 64.490 63.200 -0.103 0.000 1.108 244 S HN 0.409 nan 8.310 nan 0.000 0.459 245 A N 2.818 125.572 122.820 -0.110 0.000 2.414 245 A HA 0.856 5.177 4.320 0.002 0.000 0.286 245 A C -0.292 177.297 177.584 0.008 0.000 1.073 245 A CA -0.122 51.908 52.037 -0.012 0.000 0.727 245 A CB 1.008 20.029 19.000 0.036 0.000 1.215 245 A HN 1.651 nan 8.150 nan 0.000 0.430 246 S N 0.912 116.615 115.700 0.006 0.000 2.688 246 S HA 0.932 5.403 4.470 0.002 0.000 0.275 246 S C -0.939 173.663 174.600 0.005 0.000 1.175 246 S CA -0.609 57.526 58.200 -0.109 0.000 0.818 246 S CB 1.134 64.235 63.200 -0.164 0.000 1.157 246 S HN 1.705 nan 8.310 nan 0.000 0.482 247 Y N -1.942 118.406 120.300 0.079 0.000 2.588 247 Y HA 0.918 5.469 4.550 0.001 0.000 0.343 247 Y C -0.294 175.646 175.900 0.067 0.000 1.065 247 Y CA -0.823 57.329 58.100 0.087 0.000 1.038 247 Y CB 1.366 39.889 38.460 0.105 0.000 1.297 247 Y HN 0.947 nan 8.280 nan 0.000 0.467 248 T N 1.791 116.522 114.554 0.294 0.000 2.769 248 T HA 0.560 4.911 4.350 0.002 0.000 0.306 248 T C -1.654 173.147 174.700 0.168 0.000 1.400 248 T CA -0.909 61.309 62.100 0.197 0.000 1.007 248 T CB 1.107 70.035 68.868 0.100 0.000 1.392 248 T HN 0.647 nan 8.240 nan 0.000 0.500 249 M N 3.473 123.144 119.600 0.119 0.000 2.149 249 M HA 0.477 4.958 4.480 0.002 0.000 0.342 249 M C 0.179 176.516 176.300 0.062 0.000 1.068 249 M CA -0.725 54.625 55.300 0.083 0.000 0.991 249 M CB 0.367 33.006 32.600 0.066 0.000 1.596 249 M HN 0.661 nan 8.290 nan 0.000 0.439 250 I N 0.000 120.602 120.570 0.053 0.000 2.984 250 I HA 0.000 4.171 4.170 0.002 0.000 0.288 250 I CA 0.000 61.325 61.300 0.041 0.000 1.566 250 I CB 0.000 38.026 38.000 0.043 0.000 1.214 250 I HN 0.000 nan 8.210 nan 0.000 0.494