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 1pt6_1_B DATA FIRST_RESID 143 DATA SEQUENCE LDIVIVLDGS NSIYPWDSVT AFLNDLLKRM DIGPKQTQVG IVQYGENVTH DATA SEQUENCE EFNLNKYSST EEVLVAAKKI VQRGGRQTMT ALGTDTARKE AFTEARGARR DATA SEQUENCE GVKKVMVIVT DGESHDNHRL KKVIQDCEDE NIQRFSIAIL GSYNRGNLST DATA SEQUENCE EKFVEEIKSI ASEPTEKHFF NVSDELALVT IVKTLGERIF ALEAT 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 143 L HA 0.000 nan 4.340 nan 0.000 0.249 143 L C 0.000 176.944 176.870 0.123 0.000 1.165 143 L CA 0.000 54.899 54.840 0.099 0.000 0.813 143 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 144 D N 3.267 123.764 120.400 0.161 0.000 2.329 144 D HA 0.623 5.202 4.640 -0.102 0.000 0.232 144 D C -0.479 175.983 176.300 0.270 0.000 1.088 144 D CA 0.173 54.303 54.000 0.217 0.000 0.835 144 D CB 1.466 42.464 40.800 0.329 0.000 1.078 144 D HN 0.288 nan 8.370 nan 0.000 0.495 145 I N 2.071 122.727 120.570 0.143 0.000 2.362 145 I HA 0.290 4.399 4.170 -0.102 0.000 0.289 145 I C -0.369 175.759 176.117 0.018 0.000 0.994 145 I CA -0.976 60.395 61.300 0.119 0.000 1.158 145 I CB 1.925 39.945 38.000 0.032 0.000 1.315 145 I HN -0.100 nan 8.210 nan 0.000 0.451 146 V N 7.469 127.391 119.914 0.013 0.000 2.378 146 V HA 0.419 4.478 4.120 -0.102 0.000 0.288 146 V C 0.116 176.209 176.094 -0.002 0.000 1.016 146 V CA -0.481 61.732 62.300 -0.145 0.000 0.840 146 V CB 1.780 33.334 31.823 -0.448 0.000 0.994 146 V HN 0.489 nan 8.190 nan 0.000 0.431 147 I N 5.227 125.779 120.570 -0.030 0.000 2.342 147 I HA 0.345 4.454 4.170 -0.102 0.000 0.291 147 I C -0.354 175.784 176.117 0.036 0.000 1.010 147 I CA -0.467 60.852 61.300 0.032 0.000 1.308 147 I CB 1.572 39.587 38.000 0.024 0.000 1.400 147 I HN 0.273 nan 8.210 nan 0.000 0.488 148 V N 8.012 127.993 119.914 0.111 0.000 2.313 148 V HA 0.357 4.416 4.120 -0.102 0.000 0.278 148 V C 0.020 176.280 176.094 0.277 0.000 1.017 148 V CA -0.461 61.939 62.300 0.166 0.000 0.823 148 V CB 1.074 32.980 31.823 0.138 0.000 1.010 148 V HN 0.486 nan 8.190 nan 0.000 0.443 149 L N 3.715 125.088 121.223 0.251 0.000 2.282 149 L HA 0.507 4.786 4.340 -0.102 0.000 0.288 149 L C 0.112 176.952 176.870 -0.050 0.000 1.033 149 L CA -0.546 54.400 54.840 0.178 0.000 0.807 149 L CB 1.600 43.778 42.059 0.197 0.000 1.209 149 L HN 0.511 nan 8.230 nan 0.000 0.423 150 D N 2.566 122.833 120.400 -0.221 0.000 2.371 150 D HA 0.096 4.675 4.640 -0.102 0.000 0.256 150 D C 0.807 177.010 176.300 -0.161 0.000 1.193 150 D CA 0.131 53.745 54.000 -0.642 0.000 0.881 150 D CB 1.859 42.502 40.800 -0.261 0.000 1.143 150 D HN 0.688 nan 8.370 nan 0.000 0.473 151 G N 2.226 110.877 108.800 -0.247 0.000 3.277 151 G HA2 0.050 3.949 3.960 -0.102 0.000 0.243 151 G HA3 0.050 3.949 3.960 -0.102 0.000 0.243 151 G C 0.526 175.323 174.900 -0.172 0.000 1.107 151 G CA 0.109 45.110 45.100 -0.165 0.000 0.771 151 G HN 0.548 nan 8.290 nan 0.000 0.544 152 S N 0.275 115.910 115.700 -0.108 0.000 2.559 152 S HA -0.003 4.406 4.470 -0.102 0.000 0.282 152 S C 1.303 175.894 174.600 -0.015 0.000 1.336 152 S CA -0.191 57.977 58.200 -0.055 0.000 1.037 152 S CB 0.907 64.098 63.200 -0.015 0.000 0.853 152 S HN 0.225 nan 8.310 nan 0.000 0.523 153 N N 1.947 120.635 118.700 -0.019 0.000 2.272 153 N HA -0.131 4.548 4.740 -0.102 0.000 0.185 153 N C 1.974 177.511 175.510 0.046 0.000 1.014 153 N CA 1.435 54.484 53.050 -0.002 0.000 0.870 153 N CB -0.705 37.771 38.487 -0.019 0.000 0.975 153 N HN 0.899 nan 8.380 nan 0.000 0.433 154 S N 0.614 116.345 115.700 0.052 0.000 2.442 154 S HA -0.039 4.370 4.470 -0.102 0.000 0.236 154 S C 1.013 175.691 174.600 0.131 0.000 1.007 154 S CA 0.228 58.472 58.200 0.072 0.000 0.965 154 S CB -0.405 62.837 63.200 0.069 0.000 0.773 154 S HN 0.184 nan 8.310 nan 0.000 0.504 155 I N 1.789 122.458 120.570 0.165 0.000 2.471 155 I HA 0.340 4.449 4.170 -0.102 0.000 0.286 155 I C -0.478 175.838 176.117 0.332 0.000 1.079 155 I CA -0.204 61.232 61.300 0.228 0.000 1.398 155 I CB 0.359 38.528 38.000 0.281 0.000 1.403 155 I HN 0.305 nan 8.210 nan 0.000 0.530 156 Y N 9.015 129.385 120.300 0.116 0.000 2.474 156 Y HA 0.420 4.908 4.550 -0.102 0.000 0.326 156 Y C -2.802 173.140 175.900 0.070 0.000 1.160 156 Y CA -1.857 56.308 58.100 0.108 0.000 1.056 156 Y CB 2.061 40.568 38.460 0.078 0.000 1.330 156 Y HN 0.328 nan 8.280 nan 0.000 0.447 157 P HA 0.041 nan 4.420 nan 0.000 0.286 157 P C 0.550 177.790 177.300 -0.099 0.000 1.261 157 P CA -0.266 62.475 63.100 -0.598 0.000 0.821 157 P CB 1.210 32.498 31.700 -0.686 0.000 1.013 158 W N 2.868 124.086 121.300 -0.138 0.000 2.350 158 W HA -0.159 4.439 4.660 -0.103 0.000 0.289 158 W C 0.602 177.092 176.519 -0.048 0.000 1.215 158 W CA 1.395 58.709 57.345 -0.052 0.000 1.236 158 W CB -0.094 29.359 29.460 -0.011 0.000 1.130 158 W HN 0.410 nan 8.180 nan 0.000 0.541 159 D N -0.381 119.998 120.400 -0.035 0.000 2.263 159 D HA -0.136 4.443 4.640 -0.102 0.000 0.208 159 D C 2.127 178.328 176.300 -0.165 0.000 0.971 159 D CA 1.190 55.132 54.000 -0.097 0.000 0.867 159 D CB -0.159 40.614 40.800 -0.045 0.000 0.929 159 D HN 0.093 nan 8.370 nan 0.000 0.492 160 S N 0.029 115.619 115.700 -0.183 0.000 2.402 160 S HA -0.076 4.333 4.470 -0.102 0.000 0.229 160 S C 2.287 176.764 174.600 -0.206 0.000 1.021 160 S CA 0.263 58.365 58.200 -0.162 0.000 0.974 160 S CB 0.165 63.279 63.200 -0.144 0.000 0.800 160 S HN 0.099 nan 8.310 nan 0.000 0.484 161 V N 2.075 121.750 119.914 -0.398 0.000 2.379 161 V HA -0.137 3.922 4.120 -0.102 0.000 0.245 161 V C 2.758 178.646 176.094 -0.344 0.000 1.044 161 V CA 2.020 64.020 62.300 -0.501 0.000 1.036 161 V CB -1.360 29.783 31.823 -1.135 0.000 0.664 161 V HN 0.705 nan 8.190 nan 0.000 0.453 162 T N -1.048 113.250 114.554 -0.425 0.000 2.904 162 T HA -0.043 4.246 4.350 -0.102 0.000 0.267 162 T C 1.953 176.587 174.700 -0.110 0.000 1.059 162 T CA 1.221 63.194 62.100 -0.212 0.000 1.137 162 T CB -0.397 68.389 68.868 -0.136 0.000 0.879 162 T HN 0.432 nan 8.240 nan 0.000 0.467 163 A N 1.338 124.099 122.820 -0.097 0.000 1.902 163 A HA 0.075 4.334 4.320 -0.102 0.000 0.217 163 A C 2.008 179.574 177.584 -0.030 0.000 1.181 163 A CA 1.454 53.456 52.037 -0.058 0.000 0.623 163 A CB -1.145 17.825 19.000 -0.051 0.000 0.818 163 A HN 0.535 nan 8.150 nan 0.000 0.443 164 F N 0.468 120.321 119.950 -0.162 0.000 2.095 164 F HA -0.193 4.272 4.527 -0.104 0.000 0.298 164 F C 1.766 177.486 175.800 -0.132 0.000 1.104 164 F CA 1.636 59.544 58.000 -0.154 0.000 1.232 164 F CB -0.333 38.557 39.000 -0.183 0.000 0.987 164 F HN 0.137 nan 8.300 nan 0.000 0.475 165 L N 1.027 122.088 121.223 -0.271 0.000 2.012 165 L HA -0.257 4.022 4.340 -0.102 0.000 0.210 165 L C 2.288 179.011 176.870 -0.246 0.000 1.073 165 L CA 2.155 56.806 54.840 -0.315 0.000 0.748 165 L CB -2.086 39.911 42.059 -0.104 0.000 0.891 165 L HN 0.356 nan 8.230 nan 0.000 0.431 166 N N -0.374 118.230 118.700 -0.160 0.000 2.043 166 N HA -0.211 4.468 4.740 -0.102 0.000 0.193 166 N C 1.449 176.872 175.510 -0.145 0.000 1.037 166 N CA 1.807 54.782 53.050 -0.124 0.000 0.851 166 N CB 0.004 38.437 38.487 -0.090 0.000 1.027 166 N HN 0.271 nan 8.380 nan 0.000 0.422 167 D N -0.433 119.867 120.400 -0.167 0.000 2.149 167 D HA -0.089 4.490 4.640 -0.102 0.000 0.201 167 D C 1.861 178.046 176.300 -0.191 0.000 0.972 167 D CA 0.425 54.336 54.000 -0.148 0.000 0.835 167 D CB -0.383 40.347 40.800 -0.116 0.000 0.966 167 D HN 0.252 nan 8.370 nan 0.000 0.476 168 L N 0.311 121.343 121.223 -0.319 0.000 2.027 168 L HA -0.059 4.220 4.340 -0.102 0.000 0.206 168 L C 1.982 178.743 176.870 -0.181 0.000 1.074 168 L CA 1.486 56.133 54.840 -0.323 0.000 0.745 168 L CB -0.386 41.319 42.059 -0.591 0.000 0.898 168 L HN 0.007 nan 8.230 nan 0.000 0.433 169 L N -0.418 120.704 121.223 -0.167 0.000 2.240 169 L HA -0.122 4.157 4.340 -0.102 0.000 0.211 169 L C 2.408 179.241 176.870 -0.062 0.000 1.106 169 L CA 1.205 55.997 54.840 -0.080 0.000 0.793 169 L CB -0.657 41.366 42.059 -0.061 0.000 0.927 169 L HN 0.356 nan 8.230 nan 0.000 0.446 170 K N 1.390 121.740 120.400 -0.082 0.000 2.439 170 K HA -0.124 4.135 4.320 -0.102 0.000 0.197 170 K C 1.960 178.520 176.600 -0.067 0.000 1.041 170 K CA 0.743 56.988 56.287 -0.071 0.000 0.970 170 K CB -0.168 32.288 32.500 -0.074 0.000 0.773 170 K HN 0.378 nan 8.250 nan 0.000 0.479 171 R N 0.388 120.846 120.500 -0.070 0.000 2.299 171 R HA 0.163 4.442 4.340 -0.102 0.000 0.197 171 R C 0.276 176.517 176.300 -0.097 0.000 0.971 171 R CA 0.074 56.127 56.100 -0.079 0.000 1.030 171 R CB -0.227 30.027 30.300 -0.077 0.000 0.932 171 R HN 0.150 nan 8.270 nan 0.000 0.477 172 M N 1.716 121.283 119.600 -0.055 0.000 2.367 172 M HA 0.201 4.621 4.480 -0.102 0.000 0.339 172 M C -0.928 175.347 176.300 -0.042 0.000 1.177 172 M CA -0.607 54.669 55.300 -0.040 0.000 1.068 172 M CB 1.626 34.281 32.600 0.092 0.000 1.602 172 M HN -0.118 nan 8.290 nan 0.000 0.457 173 D N 3.212 123.580 120.400 -0.054 0.000 2.396 173 D HA 0.412 4.992 4.640 -0.102 0.000 0.225 173 D C -0.677 175.639 176.300 0.027 0.000 1.121 173 D CA 0.086 54.071 54.000 -0.025 0.000 0.853 173 D CB 0.482 41.253 40.800 -0.048 0.000 1.043 173 D HN 0.362 nan 8.370 nan 0.000 0.500 174 I N 1.544 122.134 120.570 0.033 0.000 2.385 174 I HA 0.624 4.733 4.170 -0.102 0.000 0.294 174 I C 0.908 177.058 176.117 0.055 0.000 0.988 174 I CA 0.008 61.346 61.300 0.063 0.000 1.265 174 I CB 1.749 39.790 38.000 0.067 0.000 1.388 174 I HN 0.358 nan 8.210 nan 0.000 0.480 175 G N 5.629 114.470 108.800 0.069 0.000 2.377 175 G HA2 0.206 4.105 3.960 -0.102 0.000 0.297 175 G HA3 0.206 4.105 3.960 -0.102 0.000 0.297 175 G C -2.760 172.177 174.900 0.061 0.000 1.547 175 G CA -0.606 44.529 45.100 0.057 0.000 0.833 175 G HN 0.271 nan 8.290 nan 0.000 0.583 176 P HA -0.020 nan 4.420 nan 0.000 0.223 176 P C 0.952 178.281 177.300 0.049 0.000 1.144 176 P CA 1.049 64.178 63.100 0.048 0.000 0.783 176 P CB 0.313 32.035 31.700 0.036 0.000 0.771 177 K N -1.275 119.153 120.400 0.046 0.000 2.374 177 K HA 0.224 4.483 4.320 -0.102 0.000 0.202 177 K C 1.155 177.787 176.600 0.053 0.000 1.040 177 K CA 0.178 56.491 56.287 0.045 0.000 1.085 177 K CB 1.056 33.575 32.500 0.033 0.000 0.873 177 K HN 0.290 nan 8.250 nan 0.000 0.539 178 Q N -0.358 119.479 119.800 0.062 0.000 3.098 178 Q HA 0.272 4.551 4.340 -0.102 0.000 0.207 178 Q C -0.386 175.681 176.000 0.111 0.000 1.156 178 Q CA -0.462 55.386 55.803 0.075 0.000 0.413 178 Q CB 0.295 29.065 28.738 0.053 0.000 5.398 178 Q HN -0.179 nan 8.270 nan 0.000 0.298 179 T N 1.788 116.424 114.554 0.137 0.000 2.869 179 T HA 0.256 4.545 4.350 -0.102 0.000 0.295 179 T C -0.652 174.132 174.700 0.140 0.000 0.987 179 T CA -0.185 62.023 62.100 0.181 0.000 1.109 179 T CB 0.602 69.633 68.868 0.273 0.000 0.932 179 T HN 0.168 nan 8.240 nan 0.000 0.518 180 Q N 1.426 121.306 119.800 0.133 0.000 2.306 180 Q HA 0.691 4.970 4.340 -0.102 0.000 0.265 180 Q C -1.159 174.918 176.000 0.129 0.000 1.022 180 Q CA -0.911 54.968 55.803 0.127 0.000 0.853 180 Q CB 2.372 31.175 28.738 0.108 0.000 1.327 180 Q HN 0.370 nan 8.270 nan 0.000 0.449 181 V N 0.770 120.784 119.914 0.167 0.000 2.638 181 V HA 0.696 4.755 4.120 -0.102 0.000 0.306 181 V C -0.152 176.066 176.094 0.207 0.000 1.052 181 V CA -0.690 61.710 62.300 0.167 0.000 0.885 181 V CB 1.935 33.888 31.823 0.216 0.000 0.999 181 V HN 0.882 nan 8.190 nan 0.000 0.424 182 G N 3.907 112.693 108.800 -0.024 0.000 2.498 182 G HA2 0.849 4.748 3.960 -0.102 0.000 0.312 182 G HA3 0.849 4.748 3.960 -0.102 0.000 0.312 182 G C -1.267 173.371 174.900 -0.438 0.000 1.230 182 G CA -0.644 44.316 45.100 -0.233 0.000 0.968 182 G HN 0.588 nan 8.290 nan 0.000 0.481 183 I N 0.872 120.982 120.570 -0.766 0.000 2.499 183 I HA 0.328 4.437 4.170 -0.102 0.000 0.288 183 I C -0.727 175.197 176.117 -0.323 0.000 1.048 183 I CA -0.975 60.020 61.300 -0.509 0.000 1.062 183 I CB 2.380 40.033 38.000 -0.579 0.000 1.238 183 I HN 0.060 nan 8.210 nan 0.000 0.426 184 V N 5.773 125.577 119.914 -0.183 0.000 2.459 184 V HA 0.359 4.418 4.120 -0.102 0.000 0.295 184 V C -0.238 175.855 176.094 -0.001 0.000 1.029 184 V CA -0.502 61.705 62.300 -0.155 0.000 0.874 184 V CB 1.770 33.463 31.823 -0.216 0.000 0.985 184 V HN 0.748 nan 8.190 nan 0.000 0.438 185 Q N 4.192 124.006 119.800 0.023 0.000 2.316 185 Q HA 0.591 4.870 4.340 -0.102 0.000 0.264 185 Q C -1.617 174.448 176.000 0.108 0.000 0.987 185 Q CA -0.676 55.176 55.803 0.082 0.000 0.852 185 Q CB 1.850 30.627 28.738 0.065 0.000 1.287 185 Q HN 0.816 nan 8.270 nan 0.000 0.448 186 Y N 1.396 121.705 120.300 0.014 0.000 2.570 186 Y HA 0.921 5.411 4.550 -0.099 0.000 0.345 186 Y C -0.066 175.848 175.900 0.022 0.000 1.014 186 Y CA -0.300 57.804 58.100 0.006 0.000 1.063 186 Y CB 1.730 40.194 38.460 0.005 0.000 1.272 186 Y HN 0.599 nan 8.280 nan 0.000 0.477 187 G N 0.961 109.802 108.800 0.067 0.000 3.409 187 G HA2 0.105 4.004 3.960 -0.102 0.000 0.168 187 G HA3 0.105 4.004 3.960 -0.102 0.000 0.168 187 G C 0.169 175.143 174.900 0.123 0.000 1.403 187 G CA -0.171 44.929 45.100 -0.000 0.000 1.195 187 G HN 0.586 nan 8.290 nan 0.000 0.751 188 E N 0.475 120.713 120.200 0.063 0.000 2.190 188 E HA 0.133 4.422 4.350 -0.102 0.000 0.191 188 E C 0.523 177.163 176.600 0.066 0.000 0.978 188 E CA 0.476 56.911 56.400 0.057 0.000 0.839 188 E CB 0.198 29.905 29.700 0.012 0.000 0.787 188 E HN 0.328 nan 8.360 nan 0.000 0.473 189 N N -0.723 118.015 118.700 0.063 0.000 3.184 189 N HA 0.441 5.120 4.740 -0.102 0.000 0.353 189 N C -1.378 174.185 175.510 0.088 0.000 1.441 189 N CA -0.710 52.378 53.050 0.063 0.000 0.723 189 N CB 2.051 40.561 38.487 0.039 0.000 1.547 189 N HN -0.241 nan 8.380 nan 0.000 0.624 190 V N 0.020 119.973 119.914 0.065 0.000 2.888 190 V HA 0.571 4.630 4.120 -0.102 0.000 0.309 190 V C -1.069 175.040 176.094 0.025 0.000 1.114 190 V CA -0.590 61.743 62.300 0.056 0.000 0.940 190 V CB 1.915 33.751 31.823 0.023 0.000 1.021 190 V HN 0.654 nan 8.190 nan 0.000 0.426 191 T N 2.452 117.004 114.554 -0.003 0.000 2.881 191 T HA 0.457 4.746 4.350 -0.102 0.000 0.290 191 T C -0.772 173.897 174.700 -0.051 0.000 1.000 191 T CA -0.505 61.606 62.100 0.019 0.000 0.978 191 T CB 0.961 69.850 68.868 0.036 0.000 0.997 191 T HN 0.658 nan 8.240 nan 0.000 0.443 192 H N 3.388 122.467 119.070 0.014 0.000 2.864 192 H HA 0.151 4.646 4.556 -0.101 0.000 0.281 192 H C 0.845 176.179 175.328 0.011 0.000 1.093 192 H CA -0.198 55.842 56.048 -0.012 0.000 1.453 192 H CB 1.234 30.987 29.762 -0.015 0.000 1.462 192 H HN 0.662 nan 8.280 nan 0.000 0.480 193 E N 3.579 123.813 120.200 0.056 0.000 2.046 193 E HA -0.064 4.226 4.350 -0.102 0.000 0.190 193 E C 0.296 177.066 176.600 0.283 0.000 0.982 193 E CA 1.057 57.533 56.400 0.127 0.000 0.800 193 E CB 0.278 30.028 29.700 0.084 0.000 0.756 193 E HN 0.509 nan 8.360 nan 0.000 0.449 194 F N -1.032 119.001 119.950 0.138 0.000 2.678 194 F HA 0.497 4.964 4.527 -0.099 0.000 0.308 194 F C -0.612 175.232 175.800 0.075 0.000 1.118 194 F CA -1.569 56.494 58.000 0.104 0.000 0.959 194 F CB 0.585 39.689 39.000 0.173 0.000 1.305 194 F HN -0.382 nan 8.300 nan 0.000 0.443 195 N N 1.644 120.462 118.700 0.198 0.000 2.467 195 N HA 0.331 5.010 4.740 -0.102 0.000 0.262 195 N C 1.086 176.682 175.510 0.143 0.000 1.234 195 N CA -0.573 52.527 53.050 0.084 0.000 0.952 195 N CB 1.319 39.810 38.487 0.006 0.000 1.158 195 N HN 0.859 nan 8.380 nan 0.000 0.463 196 L N 0.586 121.838 121.223 0.049 0.000 2.089 196 L HA -0.245 4.034 4.340 -0.102 0.000 0.213 196 L C 1.517 178.440 176.870 0.090 0.000 1.079 196 L CA 1.318 56.198 54.840 0.067 0.000 0.758 196 L CB -0.335 41.724 42.059 -0.001 0.000 0.891 196 L HN 0.625 nan 8.230 nan 0.000 0.433 197 N N -0.958 117.767 118.700 0.042 0.000 2.230 197 N HA -0.083 4.596 4.740 -0.102 0.000 0.202 197 N C 1.371 176.851 175.510 -0.050 0.000 1.119 197 N CA 0.130 53.188 53.050 0.015 0.000 0.851 197 N CB 0.134 38.624 38.487 0.005 0.000 0.990 197 N HN 0.031 nan 8.380 nan 0.000 0.497 198 K N 0.476 120.815 120.400 -0.101 0.000 2.063 198 K HA -0.045 4.214 4.320 -0.102 0.000 0.208 198 K C -0.529 175.723 176.600 -0.581 0.000 1.048 198 K CA 1.271 57.327 56.287 -0.385 0.000 0.928 198 K CB -0.221 31.975 32.500 -0.506 0.000 0.713 198 K HN 0.347 nan 8.250 nan 0.000 0.442 199 Y N -0.467 119.822 120.300 -0.017 0.000 2.376 199 Y HA 0.216 4.704 4.550 -0.103 0.000 0.340 199 Y C 0.584 176.471 175.900 -0.021 0.000 0.965 199 Y CA -0.607 57.455 58.100 -0.063 0.000 1.078 199 Y CB 2.262 40.623 38.460 -0.165 0.000 1.193 199 Y HN 0.025 nan 8.280 nan 0.000 0.452 200 S N -0.509 115.272 115.700 0.135 0.000 2.568 200 S HA 0.282 4.691 4.470 -0.102 0.000 0.232 200 S C 0.009 174.646 174.600 0.061 0.000 0.975 200 S CA -0.083 58.164 58.200 0.078 0.000 0.949 200 S CB -0.195 63.033 63.200 0.047 0.000 0.829 200 S HN 0.528 nan 8.310 nan 0.000 0.479 201 S N -0.789 114.948 115.700 0.061 0.000 2.607 201 S HA 0.525 4.934 4.470 -0.102 0.000 0.273 201 S C 0.453 175.047 174.600 -0.010 0.000 1.148 201 S CA -0.418 57.793 58.200 0.019 0.000 0.833 201 S CB 0.998 64.199 63.200 0.002 0.000 1.130 201 S HN -0.029 nan 8.310 nan 0.000 0.470 202 T N 1.110 115.649 114.554 -0.024 0.000 2.770 202 T HA -0.008 4.281 4.350 -0.102 0.000 0.263 202 T C 1.534 176.181 174.700 -0.088 0.000 1.039 202 T CA 1.800 63.874 62.100 -0.044 0.000 1.142 202 T CB -0.538 68.308 68.868 -0.037 0.000 0.868 202 T HN 0.795 nan 8.240 nan 0.000 0.435 203 E N 0.899 121.049 120.200 -0.084 0.000 2.153 203 E HA -0.139 4.151 4.350 -0.102 0.000 0.194 203 E C 2.111 178.611 176.600 -0.168 0.000 0.988 203 E CA 1.031 57.368 56.400 -0.105 0.000 0.811 203 E CB 0.035 29.690 29.700 -0.076 0.000 0.746 203 E HN 0.535 nan 8.360 nan 0.000 0.466 204 E N -0.737 119.348 120.200 -0.191 0.000 2.106 204 E HA -0.135 4.154 4.350 -0.102 0.000 0.192 204 E C 1.994 178.168 176.600 -0.710 0.000 0.984 204 E CA 0.948 57.138 56.400 -0.350 0.000 0.806 204 E CB 0.201 29.784 29.700 -0.194 0.000 0.750 204 E HN 0.119 nan 8.360 nan 0.000 0.458 205 V N 1.152 120.758 119.914 -0.514 0.000 2.427 205 V HA -0.217 3.843 4.120 -0.102 0.000 0.248 205 V C 2.132 178.002 176.094 -0.373 0.000 1.051 205 V CA 1.271 63.247 62.300 -0.540 0.000 1.048 205 V CB -0.260 31.462 31.823 -0.168 0.000 0.666 205 V HN 0.283 nan 8.190 nan 0.000 0.456 206 L N -0.827 120.248 121.223 -0.247 0.000 2.093 206 L HA -0.122 4.158 4.340 -0.102 0.000 0.208 206 L C 2.454 179.221 176.870 -0.172 0.000 1.085 206 L CA 0.978 55.720 54.840 -0.162 0.000 0.755 206 L CB -0.584 41.402 42.059 -0.121 0.000 0.904 206 L HN 0.185 nan 8.230 nan 0.000 0.435 207 V N 0.148 119.925 119.914 -0.229 0.000 2.295 207 V HA -0.290 3.769 4.120 -0.102 0.000 0.246 207 V C 2.738 178.711 176.094 -0.201 0.000 1.049 207 V CA 1.897 64.082 62.300 -0.192 0.000 1.024 207 V CB -0.788 30.915 31.823 -0.200 0.000 0.648 207 V HN 0.480 nan 8.190 nan 0.000 0.447 208 A N -0.223 122.370 122.820 -0.378 0.000 1.930 208 A HA -0.054 4.205 4.320 -0.102 0.000 0.217 208 A C 2.388 179.954 177.584 -0.030 0.000 1.175 208 A CA 1.901 53.754 52.037 -0.306 0.000 0.627 208 A CB -0.678 17.853 19.000 -0.780 0.000 0.815 208 A HN 0.562 nan 8.150 nan 0.000 0.443 209 A N -0.054 122.759 122.820 -0.012 0.000 1.930 209 A HA -0.123 4.136 4.320 -0.102 0.000 0.217 209 A C 2.062 179.701 177.584 0.092 0.000 1.175 209 A CA 1.662 53.783 52.037 0.140 0.000 0.627 209 A CB -0.386 18.670 19.000 0.094 0.000 0.815 209 A HN 0.535 nan 8.150 nan 0.000 0.443 210 K N -0.090 120.324 120.400 0.024 0.000 2.209 210 K HA -0.080 4.179 4.320 -0.102 0.000 0.204 210 K C 1.492 178.137 176.600 0.075 0.000 1.048 210 K CA 1.263 57.568 56.287 0.029 0.000 0.940 210 K CB -0.077 32.417 32.500 -0.009 0.000 0.729 210 K HN 0.362 nan 8.250 nan 0.000 0.451 211 K N 0.661 121.108 120.400 0.078 0.000 2.426 211 K HA 0.107 4.366 4.320 -0.102 0.000 0.193 211 K C 0.414 177.107 176.600 0.154 0.000 1.028 211 K CA 0.166 56.511 56.287 0.097 0.000 1.047 211 K CB 0.170 32.709 32.500 0.066 0.000 0.821 211 K HN 0.145 nan 8.250 nan 0.000 0.513 212 I N 3.136 123.837 120.570 0.218 0.000 2.587 212 I HA -0.067 4.043 4.170 -0.102 0.000 0.284 212 I C 0.502 176.823 176.117 0.341 0.000 1.134 212 I CA -0.257 61.211 61.300 0.281 0.000 1.410 212 I CB 0.414 38.620 38.000 0.344 0.000 1.392 212 I HN -0.172 nan 8.210 nan 0.000 0.545 213 V N 4.004 124.005 119.914 0.144 0.000 2.716 213 V HA 0.339 4.399 4.120 -0.102 0.000 0.304 213 V C 0.035 175.866 176.094 -0.438 0.000 1.053 213 V CA -0.893 61.370 62.300 -0.062 0.000 0.984 213 V CB 1.558 33.338 31.823 -0.071 0.000 1.021 213 V HN 0.834 nan 8.190 nan 0.000 0.467 214 Q N 2.167 121.326 119.800 -1.068 0.000 2.262 214 Q HA 0.238 4.518 4.340 -0.102 0.000 0.272 214 Q C 0.791 176.424 176.000 -0.610 0.000 1.076 214 Q CA 0.096 55.065 55.803 -1.390 0.000 0.905 214 Q CB 0.671 28.557 28.738 -1.419 0.000 1.182 214 Q HN 0.799 nan 8.270 nan 0.000 0.390 215 R N 2.942 123.165 120.500 -0.462 0.000 2.276 215 R HA 0.154 4.433 4.340 -0.102 0.000 0.196 215 R C 0.825 177.006 176.300 -0.199 0.000 0.961 215 R CA 0.457 56.411 56.100 -0.244 0.000 1.024 215 R CB 0.246 30.451 30.300 -0.157 0.000 0.940 215 R HN 0.990 nan 8.270 nan 0.000 0.480 216 G N 0.023 108.679 108.800 -0.240 0.000 2.741 216 G HA2 0.078 3.977 3.960 -0.102 0.000 0.222 216 G HA3 0.078 3.977 3.960 -0.102 0.000 0.222 216 G C -0.176 174.661 174.900 -0.105 0.000 1.364 216 G CA -0.728 44.280 45.100 -0.154 0.000 0.866 216 G HN 0.628 nan 8.290 nan 0.000 0.555 217 G N -1.925 106.835 108.800 -0.066 0.000 2.306 217 G HA2 0.522 4.421 3.960 -0.102 0.000 0.340 217 G HA3 0.522 4.421 3.960 -0.102 0.000 0.340 217 G C -0.007 174.882 174.900 -0.017 0.000 1.630 217 G CA 0.479 45.556 45.100 -0.038 0.000 0.937 217 G HN 0.984 nan 8.290 nan 0.000 0.693 218 R N -0.262 120.229 120.500 -0.015 0.000 2.254 218 R HA 0.142 4.421 4.340 -0.102 0.000 0.193 218 R C 0.495 176.807 176.300 0.021 0.000 0.929 218 R CA 0.634 56.730 56.100 -0.006 0.000 1.038 218 R CB 0.365 30.645 30.300 -0.033 0.000 1.009 218 R HN 0.597 nan 8.270 nan 0.000 0.512 219 Q N -0.123 119.676 119.800 -0.002 0.000 2.342 219 Q HA 0.307 4.586 4.340 -0.102 0.000 0.267 219 Q C -1.092 175.053 176.000 0.242 0.000 1.038 219 Q CA -0.304 55.525 55.803 0.042 0.000 0.832 219 Q CB 2.424 31.010 28.738 -0.253 0.000 1.323 219 Q HN -0.193 nan 8.270 nan 0.000 0.448 220 T N 3.063 117.885 114.554 0.446 0.000 2.832 220 T HA 0.303 4.592 4.350 -0.102 0.000 0.313 220 T C -0.142 174.763 174.700 0.342 0.000 1.035 220 T CA -0.541 61.748 62.100 0.315 0.000 0.950 220 T CB 0.186 69.182 68.868 0.214 0.000 0.984 220 T HN 0.359 nan 8.240 nan 0.000 0.486 221 M N 3.370 123.190 119.600 0.366 0.000 3.654 221 M HA 0.156 4.575 4.480 -0.102 0.000 0.212 221 M C 1.443 177.738 176.300 -0.008 0.000 1.354 221 M CA -0.133 55.288 55.300 0.202 0.000 1.564 221 M CB -0.797 31.896 32.600 0.154 0.000 1.056 221 M HN 0.455 nan 8.290 nan 0.000 0.608 222 T N 0.960 115.500 114.554 -0.024 0.000 2.788 222 T HA -0.121 4.168 4.350 -0.102 0.000 0.268 222 T C 1.963 176.451 174.700 -0.354 0.000 1.044 222 T CA 1.844 63.729 62.100 -0.359 0.000 1.139 222 T CB 0.195 69.054 68.868 -0.016 0.000 0.867 222 T HN 0.663 nan 8.240 nan 0.000 0.454 223 A N 1.330 124.037 122.820 -0.187 0.000 1.902 223 A HA -0.035 4.224 4.320 -0.102 0.000 0.217 223 A C 2.239 179.725 177.584 -0.165 0.000 1.181 223 A CA 1.343 53.285 52.037 -0.159 0.000 0.623 223 A CB -0.829 18.083 19.000 -0.147 0.000 0.818 223 A HN 0.408 nan 8.150 nan 0.000 0.443 224 L N 0.089 121.218 121.223 -0.157 0.000 2.046 224 L HA -0.027 4.252 4.340 -0.102 0.000 0.208 224 L C 2.405 179.171 176.870 -0.172 0.000 1.077 224 L CA 2.368 57.139 54.840 -0.115 0.000 0.747 224 L CB -1.083 40.947 42.059 -0.049 0.000 0.896 224 L HN 0.303 nan 8.230 nan 0.000 0.432 225 G N -2.029 106.546 108.800 -0.375 0.000 2.421 225 G HA2 -0.237 3.662 3.960 -0.102 0.000 0.216 225 G HA3 -0.237 3.662 3.960 -0.102 0.000 0.216 225 G C 1.441 176.184 174.900 -0.262 0.000 1.171 225 G CA 1.165 46.008 45.100 -0.428 0.000 0.775 225 G HN 0.430 nan 8.290 nan 0.000 0.543 226 T N 0.382 114.776 114.554 -0.266 0.000 2.737 226 T HA -0.083 4.207 4.350 -0.102 0.000 0.265 226 T C 2.026 176.697 174.700 -0.048 0.000 1.038 226 T CA 1.555 63.587 62.100 -0.115 0.000 1.144 226 T CB -0.265 68.539 68.868 -0.107 0.000 0.866 226 T HN 0.322 nan 8.240 nan 0.000 0.434 227 D N 0.532 120.893 120.400 -0.065 0.000 2.144 227 D HA -0.071 4.508 4.640 -0.102 0.000 0.200 227 D C 2.172 178.477 176.300 0.007 0.000 0.978 227 D CA 1.098 55.084 54.000 -0.022 0.000 0.833 227 D CB -0.199 40.581 40.800 -0.032 0.000 0.961 227 D HN 0.244 nan 8.370 nan 0.000 0.470 228 T N -0.419 114.126 114.554 -0.016 0.000 2.746 228 T HA -0.093 4.196 4.350 -0.102 0.000 0.267 228 T C 1.937 176.656 174.700 0.032 0.000 1.039 228 T CA 1.373 63.478 62.100 0.009 0.000 1.142 228 T CB -0.469 68.373 68.868 -0.042 0.000 0.866 228 T HN 0.247 nan 8.240 nan 0.000 0.444 229 A N 1.845 124.668 122.820 0.004 0.000 1.908 229 A HA -0.146 4.113 4.320 -0.102 0.000 0.218 229 A C 2.301 180.012 177.584 0.212 0.000 1.181 229 A CA 1.836 53.899 52.037 0.044 0.000 0.627 229 A CB -0.609 18.421 19.000 0.050 0.000 0.818 229 A HN 0.429 nan 8.150 nan 0.000 0.445 230 R N 0.512 121.142 120.500 0.217 0.000 2.070 230 R HA -0.180 4.099 4.340 -0.102 0.000 0.233 230 R C 2.065 178.487 176.300 0.204 0.000 1.137 230 R CA 2.066 58.314 56.100 0.247 0.000 0.945 230 R CB -0.267 30.094 30.300 0.102 0.000 0.845 230 R HN 0.643 nan 8.270 nan 0.000 0.430 231 K N -1.162 119.316 120.400 0.130 0.000 2.367 231 K HA 0.082 4.341 4.320 -0.102 0.000 0.194 231 K C 1.037 177.699 176.600 0.104 0.000 1.027 231 K CA 0.613 56.960 56.287 0.100 0.000 1.075 231 K CB 0.573 33.112 32.500 0.064 0.000 0.845 231 K HN 0.243 nan 8.250 nan 0.000 0.529 232 E N 0.403 120.684 120.200 0.135 0.000 2.520 232 E HA 0.156 4.446 4.350 -0.102 0.000 0.201 232 E C 1.895 178.571 176.600 0.126 0.000 0.894 232 E CA 0.448 56.926 56.400 0.131 0.000 1.161 232 E CB 0.161 29.995 29.700 0.223 0.000 1.137 232 E HN 0.286 nan 8.360 nan 0.000 0.510 233 A N 1.085 124.018 122.820 0.188 0.000 1.898 233 A HA -0.049 4.210 4.320 -0.102 0.000 0.216 233 A C 1.158 178.661 177.584 -0.135 0.000 1.181 233 A CA 0.887 52.936 52.037 0.021 0.000 0.620 233 A CB -0.559 18.377 19.000 -0.107 0.000 0.819 233 A HN 0.165 nan 8.150 nan 0.000 0.442 234 F N 1.706 121.694 119.950 0.063 0.000 2.833 234 F HA 0.209 4.679 4.527 -0.095 0.000 0.327 234 F C 0.921 176.739 175.800 0.030 0.000 1.184 234 F CA 0.292 58.316 58.000 0.041 0.000 1.328 234 F CB -0.010 39.009 39.000 0.031 0.000 1.440 234 F HN 0.178 nan 8.300 nan 0.000 0.569 235 T N -4.671 109.966 114.554 0.138 0.000 2.916 235 T HA 0.242 4.532 4.350 -0.102 0.000 0.292 235 T C 0.790 175.526 174.700 0.060 0.000 1.055 235 T CA -0.806 61.349 62.100 0.091 0.000 1.009 235 T CB 2.051 70.951 68.868 0.055 0.000 1.118 235 T HN 0.297 nan 8.240 nan 0.000 0.497 236 E N 0.638 120.868 120.200 0.049 0.000 2.150 236 E HA -0.084 4.206 4.350 -0.102 0.000 0.193 236 E C 2.230 178.839 176.600 0.015 0.000 0.985 236 E CA 1.085 57.506 56.400 0.035 0.000 0.814 236 E CB -0.432 29.287 29.700 0.031 0.000 0.752 236 E HN 0.793 nan 8.360 nan 0.000 0.466 237 A N 1.079 123.902 122.820 0.005 0.000 1.978 237 A HA -0.162 4.097 4.320 -0.102 0.000 0.220 237 A C 1.958 179.524 177.584 -0.029 0.000 1.170 237 A CA 1.341 53.369 52.037 -0.014 0.000 0.636 237 A CB -0.287 18.700 19.000 -0.023 0.000 0.810 237 A HN 0.156 nan 8.150 nan 0.000 0.448 238 R N -1.849 118.632 120.500 -0.032 0.000 2.427 238 R HA 0.293 4.572 4.340 -0.102 0.000 0.262 238 R C 0.955 177.244 176.300 -0.020 0.000 0.943 238 R CA 0.500 56.572 56.100 -0.047 0.000 1.081 238 R CB 0.214 30.464 30.300 -0.083 0.000 1.166 238 R HN 0.665 nan 8.270 nan 0.000 0.534 239 G N 0.383 109.184 108.800 0.001 0.000 2.163 239 G HA2 -0.254 3.645 3.960 -0.102 0.000 0.213 239 G HA3 -0.254 3.645 3.960 -0.102 0.000 0.213 239 G C 0.214 175.140 174.900 0.043 0.000 0.991 239 G CA -0.170 44.940 45.100 0.018 0.000 0.653 239 G HN 0.443 nan 8.290 nan 0.000 0.518 240 A N 0.259 123.114 122.820 0.059 0.000 2.477 240 A HA 0.692 4.951 4.320 -0.102 0.000 0.246 240 A C 0.737 178.378 177.584 0.094 0.000 1.078 240 A CA 0.476 52.581 52.037 0.113 0.000 0.770 240 A CB 0.244 19.352 19.000 0.179 0.000 1.011 240 A HN 0.540 nan 8.150 nan 0.000 0.494 241 R N 1.231 121.793 120.500 0.104 0.000 2.664 241 R HA 0.434 4.713 4.340 -0.102 0.000 0.286 241 R C -0.232 176.110 176.300 0.071 0.000 0.967 241 R CA -0.718 55.428 56.100 0.076 0.000 0.933 241 R CB 1.757 32.101 30.300 0.074 0.000 1.146 241 R HN 0.796 nan 8.270 nan 0.000 0.468 242 R N 0.150 120.681 120.500 0.051 0.000 2.490 242 R HA 0.221 4.500 4.340 -0.102 0.000 0.278 242 R C 0.643 176.966 176.300 0.038 0.000 1.069 242 R CA 0.939 57.063 56.100 0.040 0.000 1.080 242 R CB 1.005 31.323 30.300 0.030 0.000 1.030 242 R HN 0.961 nan 8.270 nan 0.000 0.491 243 G N 0.608 109.426 108.800 0.030 0.000 2.141 243 G HA2 -0.257 3.643 3.960 -0.102 0.000 0.242 243 G HA3 -0.257 3.643 3.960 -0.102 0.000 0.242 243 G C 0.006 174.928 174.900 0.037 0.000 0.982 243 G CA 0.249 45.367 45.100 0.029 0.000 0.662 243 G HN 0.563 nan 8.290 nan 0.000 0.527 244 V N -2.801 117.140 119.914 0.044 0.000 2.975 244 V HA 0.835 4.894 4.120 -0.102 0.000 0.318 244 V C 0.566 176.685 176.094 0.041 0.000 1.077 244 V CA -1.073 61.261 62.300 0.056 0.000 1.000 244 V CB 1.858 33.729 31.823 0.081 0.000 1.066 244 V HN 0.386 nan 8.190 nan 0.000 0.452 245 K N 1.849 122.277 120.400 0.047 0.000 2.297 245 K HA 0.345 4.604 4.320 -0.102 0.000 0.286 245 K C -0.403 176.215 176.600 0.029 0.000 1.053 245 K CA -0.289 56.014 56.287 0.027 0.000 0.940 245 K CB 0.526 33.049 32.500 0.038 0.000 1.019 245 K HN 0.790 nan 8.250 nan 0.000 0.475 246 K N 3.050 123.429 120.400 -0.035 0.000 2.234 246 K HA 0.311 4.570 4.320 -0.102 0.000 0.277 246 K C -1.097 175.467 176.600 -0.059 0.000 1.038 246 K CA -0.772 55.454 56.287 -0.101 0.000 0.888 246 K CB 1.846 34.064 32.500 -0.471 0.000 1.091 246 K HN 0.219 nan 8.250 nan 0.000 0.467 247 V N 4.289 124.290 119.914 0.145 0.000 2.531 247 V HA 0.367 4.426 4.120 -0.102 0.000 0.301 247 V C -0.558 175.746 176.094 0.349 0.000 1.034 247 V CA -0.819 61.606 62.300 0.209 0.000 0.865 247 V CB 1.678 33.611 31.823 0.183 0.000 0.995 247 V HN 0.805 nan 8.190 nan 0.000 0.424 248 M N 4.964 124.745 119.600 0.302 0.000 2.336 248 M HA 0.684 5.104 4.480 -0.102 0.000 0.342 248 M C -1.548 174.928 176.300 0.293 0.000 1.128 248 M CA -0.568 54.920 55.300 0.312 0.000 1.016 248 M CB 1.762 34.529 32.600 0.279 0.000 1.665 248 M HN 0.469 nan 8.290 nan 0.000 0.445 249 V N 6.557 126.615 119.914 0.240 0.000 2.350 249 V HA 0.429 4.488 4.120 -0.102 0.000 0.285 249 V C -0.603 175.617 176.094 0.210 0.000 1.014 249 V CA -0.541 61.906 62.300 0.245 0.000 0.831 249 V CB 1.294 33.218 31.823 0.168 0.000 1.000 249 V HN 0.730 nan 8.190 nan 0.000 0.433 250 I N 5.413 126.115 120.570 0.220 0.000 2.339 250 I HA 0.501 4.610 4.170 -0.102 0.000 0.290 250 I C -0.371 175.863 176.117 0.195 0.000 0.994 250 I CA -0.463 60.960 61.300 0.205 0.000 1.191 250 I CB 1.878 39.984 38.000 0.177 0.000 1.343 250 I HN 0.282 nan 8.210 nan 0.000 0.458 251 V N 4.914 124.941 119.914 0.190 0.000 2.444 251 V HA 0.662 4.721 4.120 -0.102 0.000 0.294 251 V C -0.132 176.050 176.094 0.146 0.000 1.022 251 V CA -0.359 62.000 62.300 0.099 0.000 0.850 251 V CB 1.641 33.459 31.823 -0.008 0.000 0.992 251 V HN 0.802 nan 8.190 nan 0.000 0.426 252 T N 1.815 116.466 114.554 0.161 0.000 2.894 252 T HA 0.420 4.709 4.350 -0.102 0.000 0.309 252 T C -0.753 174.092 174.700 0.241 0.000 1.208 252 T CA -0.341 61.885 62.100 0.210 0.000 1.016 252 T CB 1.946 71.012 68.868 0.329 0.000 1.192 252 T HN 0.855 nan 8.240 nan 0.000 0.491 253 D N 1.306 121.790 120.400 0.139 0.000 2.538 253 D HA 0.375 4.954 4.640 -0.102 0.000 0.231 253 D C 0.428 176.466 176.300 -0.437 0.000 1.229 253 D CA -0.250 53.781 54.000 0.052 0.000 0.828 253 D CB 0.242 41.077 40.800 0.058 0.000 1.035 253 D HN 0.799 nan 8.370 nan 0.000 0.495 254 G N -0.394 108.066 108.800 -0.567 0.000 2.673 254 G HA2 0.350 4.249 3.960 -0.102 0.000 0.292 254 G HA3 0.350 4.249 3.960 -0.102 0.000 0.292 254 G C -1.191 173.416 174.900 -0.487 0.000 1.450 254 G CA -0.864 43.705 45.100 -0.886 0.000 0.837 254 G HN 0.020 nan 8.290 nan 0.000 0.505 255 E N 0.231 120.212 120.200 -0.365 0.000 2.415 255 E HA 0.335 4.624 4.350 -0.102 0.000 0.262 255 E C 0.670 177.230 176.600 -0.068 0.000 1.038 255 E CA 0.267 56.656 56.400 -0.018 0.000 0.921 255 E CB 0.712 30.439 29.700 0.046 0.000 0.950 255 E HN 0.538 nan 8.360 nan 0.000 0.438 256 S N 1.988 117.678 115.700 -0.017 0.000 2.554 256 S HA 0.187 4.596 4.470 -0.102 0.000 0.278 256 S C 0.547 175.088 174.600 -0.098 0.000 1.242 256 S CA -0.808 57.382 58.200 -0.016 0.000 1.051 256 S CB 0.947 64.172 63.200 0.042 0.000 0.986 256 S HN 0.522 nan 8.310 nan 0.000 0.502 257 H N 1.349 120.460 119.070 0.067 0.000 2.547 257 H HA 0.015 4.511 4.556 -0.100 0.000 0.272 257 H C 0.130 175.497 175.328 0.065 0.000 0.989 257 H CA 1.196 57.288 56.048 0.072 0.000 1.214 257 H CB 0.059 29.864 29.762 0.070 0.000 1.389 257 H HN 0.830 nan 8.280 nan 0.000 0.577 258 D N 0.085 120.523 120.400 0.064 0.000 2.772 258 D HA -0.060 4.519 4.640 -0.102 0.000 0.272 258 D C 0.917 177.019 176.300 -0.330 0.000 1.314 258 D CA -0.334 53.565 54.000 -0.168 0.000 0.835 258 D CB -0.579 40.144 40.800 -0.130 0.000 1.080 258 D HN 0.166 nan 8.370 nan 0.000 0.482 259 N N 1.098 119.715 118.700 -0.139 0.000 2.381 259 N HA -0.260 4.419 4.740 -0.102 0.000 0.182 259 N C 1.616 177.069 175.510 -0.095 0.000 1.025 259 N CA 1.206 54.202 53.050 -0.090 0.000 0.888 259 N CB -1.111 37.372 38.487 -0.007 0.000 0.965 259 N HN 0.536 nan 8.380 nan 0.000 0.438 260 H N -0.043 119.037 119.070 0.016 0.000 2.489 260 H HA 0.139 4.635 4.556 -0.100 0.000 0.293 260 H C 1.029 176.360 175.328 0.006 0.000 1.066 260 H CA 0.628 56.683 56.048 0.011 0.000 1.305 260 H CB -0.133 29.638 29.762 0.015 0.000 1.386 260 H HN 0.184 nan 8.280 nan 0.000 0.551 261 R N 0.432 120.711 120.500 -0.368 0.000 2.240 261 R HA 0.132 4.411 4.340 -0.102 0.000 0.203 261 R C 2.487 178.726 176.300 -0.102 0.000 1.011 261 R CA 0.060 56.051 56.100 -0.182 0.000 1.007 261 R CB 0.114 30.266 30.300 -0.246 0.000 0.911 261 R HN 0.334 nan 8.270 nan 0.000 0.468 262 L N 0.954 122.118 121.223 -0.099 0.000 2.042 262 L HA -0.216 4.063 4.340 -0.102 0.000 0.210 262 L C 2.663 179.504 176.870 -0.047 0.000 1.076 262 L CA 1.515 56.315 54.840 -0.068 0.000 0.749 262 L CB -0.417 41.608 42.059 -0.057 0.000 0.893 262 L HN 0.137 nan 8.230 nan 0.000 0.432 263 K N 0.600 120.980 120.400 -0.032 0.000 2.009 263 K HA -0.285 3.974 4.320 -0.102 0.000 0.210 263 K C 2.267 178.851 176.600 -0.026 0.000 1.049 263 K CA 1.884 58.156 56.287 -0.026 0.000 0.929 263 K CB -0.001 32.492 32.500 -0.012 0.000 0.714 263 K HN -0.071 nan 8.250 nan 0.000 0.440 264 K N 0.630 121.019 120.400 -0.019 0.000 2.026 264 K HA -0.073 4.186 4.320 -0.102 0.000 0.208 264 K C 1.820 178.405 176.600 -0.025 0.000 1.048 264 K CA 1.532 57.809 56.287 -0.017 0.000 0.929 264 K CB -0.470 32.026 32.500 -0.005 0.000 0.713 264 K HN 0.079 nan 8.250 nan 0.000 0.439 265 V N 1.232 121.126 119.914 -0.033 0.000 2.295 265 V HA -0.223 3.836 4.120 -0.102 0.000 0.246 265 V C 2.260 178.331 176.094 -0.039 0.000 1.049 265 V CA 1.566 63.844 62.300 -0.037 0.000 1.024 265 V CB -0.439 31.353 31.823 -0.051 0.000 0.648 265 V HN 0.282 nan 8.190 nan 0.000 0.447 266 I N -0.089 120.454 120.570 -0.044 0.000 2.286 266 I HA -0.224 3.885 4.170 -0.102 0.000 0.248 266 I C 2.497 178.582 176.117 -0.053 0.000 1.115 266 I CA 1.618 62.887 61.300 -0.051 0.000 1.392 266 I CB -1.238 36.728 38.000 -0.056 0.000 1.065 266 I HN 0.389 nan 8.210 nan 0.000 0.418 267 Q N 1.286 121.059 119.800 -0.045 0.000 2.119 267 Q HA -0.189 4.090 4.340 -0.102 0.000 0.201 267 Q C 1.710 177.685 176.000 -0.042 0.000 0.972 267 Q CA 1.677 57.454 55.803 -0.043 0.000 0.847 267 Q CB -0.149 28.569 28.738 -0.033 0.000 0.903 267 Q HN 0.381 nan 8.270 nan 0.000 0.433 268 D N -1.055 119.324 120.400 -0.035 0.000 2.144 268 D HA -0.130 4.449 4.640 -0.102 0.000 0.199 268 D C 1.788 178.062 176.300 -0.044 0.000 0.984 268 D CA 1.163 55.145 54.000 -0.031 0.000 0.834 268 D CB -0.402 40.386 40.800 -0.019 0.000 0.955 268 D HN 0.321 nan 8.370 nan 0.000 0.465 269 C N 0.443 119.713 119.300 -0.051 0.000 2.446 269 C HA -0.082 4.317 4.460 -0.102 0.000 0.277 269 C C 2.630 177.562 174.990 -0.097 0.000 1.275 269 C CA 0.437 59.410 59.018 -0.074 0.000 1.727 269 C CB -0.606 27.095 27.740 -0.066 0.000 2.010 269 C HN 0.328 nan 8.230 nan 0.000 0.486 270 E N 1.626 121.774 120.200 -0.085 0.000 2.051 270 E HA -0.173 4.116 4.350 -0.102 0.000 0.192 270 E C 1.516 178.068 176.600 -0.080 0.000 0.991 270 E CA 1.694 58.040 56.400 -0.091 0.000 0.799 270 E CB -0.390 29.261 29.700 -0.082 0.000 0.748 270 E HN 0.501 nan 8.360 nan 0.000 0.449 271 D N 0.391 120.753 120.400 -0.064 0.000 2.178 271 D HA -0.141 4.438 4.640 -0.102 0.000 0.201 271 D C 0.897 177.161 176.300 -0.061 0.000 0.980 271 D CA 1.067 55.035 54.000 -0.053 0.000 0.842 271 D CB -0.118 40.658 40.800 -0.040 0.000 0.948 271 D HN 0.426 nan 8.370 nan 0.000 0.472 272 E N 0.288 120.442 120.200 -0.077 0.000 2.437 272 E HA 0.063 4.352 4.350 -0.102 0.000 0.189 272 E C -0.295 176.222 176.600 -0.138 0.000 1.054 272 E CA -0.180 56.165 56.400 -0.092 0.000 0.874 272 E CB 0.080 29.728 29.700 -0.085 0.000 1.011 272 E HN 0.123 nan 8.360 nan 0.000 0.474 273 N N 0.516 119.140 118.700 -0.127 0.000 2.776 273 N HA -0.185 4.494 4.740 -0.102 0.000 0.249 273 N C -0.687 174.709 175.510 -0.190 0.000 1.111 273 N CA 0.794 53.765 53.050 -0.133 0.000 0.711 273 N CB -1.705 36.720 38.487 -0.104 0.000 1.065 273 N HN 0.290 nan 8.380 nan 0.000 0.556 274 I N 1.172 121.607 120.570 -0.224 0.000 2.301 274 I HA 0.080 4.189 4.170 -0.102 0.000 0.292 274 I C 1.102 177.116 176.117 -0.173 0.000 1.046 274 I CA -0.283 60.853 61.300 -0.273 0.000 1.282 274 I CB 1.074 38.872 38.000 -0.336 0.000 1.409 274 I HN 0.037 nan 8.210 nan 0.000 0.484 275 Q N 7.451 127.172 119.800 -0.133 0.000 2.296 275 Q HA 0.290 4.569 4.340 -0.102 0.000 0.262 275 Q C -0.799 175.144 176.000 -0.095 0.000 0.981 275 Q CA -0.274 55.444 55.803 -0.140 0.000 0.905 275 Q CB 0.741 29.451 28.738 -0.047 0.000 1.186 275 Q HN 0.560 nan 8.270 nan 0.000 0.399 276 R N 3.761 124.130 120.500 -0.219 0.000 2.439 276 R HA 0.370 4.649 4.340 -0.102 0.000 0.310 276 R C -1.278 174.950 176.300 -0.121 0.000 0.955 276 R CA -0.429 55.628 56.100 -0.071 0.000 0.853 276 R CB 1.196 31.456 30.300 -0.066 0.000 1.171 276 R HN 0.463 nan 8.270 nan 0.000 0.449 277 F N 1.368 121.448 119.950 0.217 0.000 2.420 277 F HA 0.357 4.845 4.527 -0.065 0.000 0.342 277 F C 0.682 176.626 175.800 0.241 0.000 1.113 277 F CA -0.374 57.804 58.000 0.296 0.000 1.059 277 F CB 1.914 41.075 39.000 0.268 0.000 1.128 277 F HN 0.418 nan 8.300 nan 0.000 0.475 278 S N 3.493 119.456 115.700 0.438 0.000 2.526 278 S HA 0.853 5.262 4.470 -0.102 0.000 0.293 278 S C -0.995 173.813 174.600 0.347 0.000 1.092 278 S CA -0.764 57.647 58.200 0.353 0.000 0.980 278 S CB 1.647 65.033 63.200 0.310 0.000 1.048 278 S HN 0.492 nan 8.310 nan 0.000 0.483 279 I N 1.918 122.606 120.570 0.197 0.000 2.439 279 I HA 0.582 4.691 4.170 -0.102 0.000 0.285 279 I C -0.145 175.996 176.117 0.041 0.000 1.021 279 I CA -0.823 60.498 61.300 0.034 0.000 1.091 279 I CB 1.839 39.782 38.000 -0.095 0.000 1.242 279 I HN 0.902 nan 8.210 nan 0.000 0.439 280 A N 7.916 130.717 122.820 -0.031 0.000 2.249 280 A HA 0.740 4.999 4.320 -0.102 0.000 0.314 280 A C -0.434 177.141 177.584 -0.015 0.000 1.290 280 A CA -0.392 51.628 52.037 -0.029 0.000 0.893 280 A CB 0.238 19.077 19.000 -0.268 0.000 1.165 280 A HN 0.690 nan 8.150 nan 0.000 0.530 281 I N 3.208 123.851 120.570 0.121 0.000 2.315 281 I HA 0.134 4.243 4.170 -0.102 0.000 0.291 281 I C 0.159 176.403 176.117 0.211 0.000 1.006 281 I CA -0.312 61.041 61.300 0.087 0.000 1.265 281 I CB 1.534 39.554 38.000 0.034 0.000 1.387 281 I HN 0.558 nan 8.210 nan 0.000 0.475 282 L N 5.896 127.213 121.223 0.157 0.000 2.607 282 L HA 0.225 4.505 4.340 -0.102 0.000 0.228 282 L C 2.040 179.019 176.870 0.181 0.000 1.123 282 L CA 0.594 55.561 54.840 0.212 0.000 0.890 282 L CB -0.285 41.866 42.059 0.154 0.000 1.103 282 L HN 0.764 nan 8.230 nan 0.000 0.468 283 G N -1.112 107.769 108.800 0.135 0.000 2.511 283 G HA2 -0.327 3.572 3.960 -0.102 0.000 0.216 283 G HA3 -0.327 3.572 3.960 -0.102 0.000 0.216 283 G C 1.792 176.779 174.900 0.144 0.000 1.218 283 G CA 1.066 46.238 45.100 0.119 0.000 0.788 283 G HN 0.366 nan 8.290 nan 0.000 0.560 284 S N -0.736 115.059 115.700 0.160 0.000 2.370 284 S HA -0.128 4.281 4.470 -0.102 0.000 0.226 284 S C 2.219 176.939 174.600 0.200 0.000 1.033 284 S CA 1.453 59.749 58.200 0.161 0.000 1.011 284 S CB -0.425 62.869 63.200 0.157 0.000 0.852 284 S HN 0.394 nan 8.310 nan 0.000 0.457 285 Y N 2.132 122.440 120.300 0.013 0.000 2.128 285 Y HA -0.067 4.424 4.550 -0.098 0.000 0.284 285 Y C 2.298 178.223 175.900 0.042 0.000 1.154 285 Y CA 1.488 59.598 58.100 0.016 0.000 1.149 285 Y CB -1.071 37.417 38.460 0.047 0.000 0.976 285 Y HN 0.424 nan 8.280 nan 0.000 0.505 286 N N -0.545 118.288 118.700 0.222 0.000 2.166 286 N HA -0.150 4.529 4.740 -0.102 0.000 0.186 286 N C 1.735 177.296 175.510 0.085 0.000 1.019 286 N CA 0.776 53.908 53.050 0.136 0.000 0.856 286 N CB -0.147 38.412 38.487 0.121 0.000 0.993 286 N HN 0.275 nan 8.380 nan 0.000 0.426 287 R N -0.078 120.471 120.500 0.083 0.000 2.235 287 R HA 0.001 4.280 4.340 -0.102 0.000 0.213 287 R C 1.964 178.278 176.300 0.023 0.000 1.059 287 R CA 0.898 57.029 56.100 0.051 0.000 0.997 287 R CB -0.033 30.301 30.300 0.057 0.000 0.884 287 R HN 0.239 nan 8.270 nan 0.000 0.462 288 G N -0.031 108.774 108.800 0.009 0.000 2.744 288 G HA2 -0.146 3.753 3.960 -0.102 0.000 0.211 288 G HA3 -0.146 3.753 3.960 -0.102 0.000 0.211 288 G C 0.538 175.415 174.900 -0.038 0.000 1.146 288 G CA -0.193 44.883 45.100 -0.039 0.000 0.787 288 G HN 0.358 nan 8.290 nan 0.000 0.534 289 N N -0.765 117.930 118.700 -0.007 0.000 2.818 289 N HA -0.146 4.533 4.740 -0.102 0.000 0.250 289 N C -0.069 175.436 175.510 -0.008 0.000 1.108 289 N CA 0.201 53.254 53.050 0.005 0.000 0.745 289 N CB -1.396 37.092 38.487 0.002 0.000 1.104 289 N HN 0.258 nan 8.380 nan 0.000 0.557 290 L N 1.403 122.603 121.223 -0.038 0.000 2.371 290 L HA 0.214 4.493 4.340 -0.102 0.000 0.272 290 L C 1.328 178.244 176.870 0.076 0.000 1.124 290 L CA -0.225 54.568 54.840 -0.079 0.000 0.816 290 L CB 1.260 43.088 42.059 -0.385 0.000 1.129 290 L HN 0.163 nan 8.230 nan 0.000 0.448 291 S N 0.613 116.364 115.700 0.086 0.000 2.549 291 S HA 0.082 4.491 4.470 -0.102 0.000 0.283 291 S C 0.974 175.743 174.600 0.283 0.000 1.320 291 S CA -0.156 58.131 58.200 0.146 0.000 1.058 291 S CB 0.795 64.054 63.200 0.098 0.000 0.882 291 S HN 0.763 nan 8.310 nan 0.000 0.498 292 T N 1.293 116.009 114.554 0.271 0.000 3.069 292 T HA 0.302 4.591 4.350 -0.102 0.000 0.252 292 T C 1.111 175.932 174.700 0.202 0.000 1.053 292 T CA -0.176 62.122 62.100 0.330 0.000 0.964 292 T CB -0.070 68.962 68.868 0.273 0.000 1.005 292 T HN 0.717 nan 8.240 nan 0.000 0.532 293 E N 1.898 122.186 120.200 0.146 0.000 2.028 293 E HA -0.087 4.202 4.350 -0.102 0.000 0.191 293 E C 2.039 178.677 176.600 0.063 0.000 0.988 293 E CA 1.028 57.474 56.400 0.076 0.000 0.799 293 E CB 0.001 29.736 29.700 0.059 0.000 0.755 293 E HN 0.506 nan 8.360 nan 0.000 0.447 294 K N 0.063 120.527 120.400 0.106 0.000 2.148 294 K HA -0.139 4.120 4.320 -0.102 0.000 0.204 294 K C 2.033 178.710 176.600 0.129 0.000 1.050 294 K CA 0.895 57.238 56.287 0.095 0.000 0.942 294 K CB -0.201 32.364 32.500 0.109 0.000 0.724 294 K HN 0.078 nan 8.250 nan 0.000 0.446 295 F N 1.860 121.816 119.950 0.011 0.000 2.075 295 F HA -0.188 4.281 4.527 -0.097 0.000 0.297 295 F C 1.911 177.668 175.800 -0.071 0.000 1.113 295 F CA 1.050 59.013 58.000 -0.062 0.000 1.218 295 F CB -0.779 38.087 39.000 -0.224 0.000 0.984 295 F HN -0.300 nan 8.300 nan 0.000 0.472 296 V N 1.143 120.854 119.914 -0.338 0.000 2.282 296 V HA -0.314 3.745 4.120 -0.102 0.000 0.249 296 V C 2.583 178.434 176.094 -0.404 0.000 1.057 296 V CA 2.333 64.400 62.300 -0.388 0.000 1.032 296 V CB -0.718 31.008 31.823 -0.162 0.000 0.645 296 V HN 0.326 nan 8.190 nan 0.000 0.447 297 E N -0.273 119.789 120.200 -0.230 0.000 2.077 297 E HA -0.262 4.027 4.350 -0.102 0.000 0.193 297 E C 2.188 178.659 176.600 -0.215 0.000 0.989 297 E CA 1.511 57.782 56.400 -0.215 0.000 0.800 297 E CB -0.270 29.366 29.700 -0.107 0.000 0.746 297 E HN 0.767 nan 8.360 nan 0.000 0.452 298 E N 0.299 120.421 120.200 -0.130 0.000 2.038 298 E HA -0.188 4.101 4.350 -0.102 0.000 0.195 298 E C 1.994 178.520 176.600 -0.122 0.000 1.000 298 E CA 1.085 57.440 56.400 -0.076 0.000 0.803 298 E CB 0.071 29.793 29.700 0.036 0.000 0.750 298 E HN 0.075 nan 8.360 nan 0.000 0.448 299 I N 1.229 121.685 120.570 -0.189 0.000 2.315 299 I HA -0.193 3.916 4.170 -0.102 0.000 0.248 299 I C 2.223 178.166 176.117 -0.290 0.000 1.117 299 I CA 1.255 62.473 61.300 -0.136 0.000 1.404 299 I CB -1.101 36.872 38.000 -0.045 0.000 1.071 299 I HN 0.100 nan 8.210 nan 0.000 0.419 300 K N 1.036 120.979 120.400 -0.762 0.000 2.113 300 K HA -0.192 4.067 4.320 -0.102 0.000 0.208 300 K C 2.239 178.643 176.600 -0.327 0.000 1.047 300 K CA 1.983 57.779 56.287 -0.818 0.000 0.928 300 K CB -0.188 31.803 32.500 -0.847 0.000 0.716 300 K HN 0.422 nan 8.250 nan 0.000 0.446 301 S N 0.613 116.169 115.700 -0.240 0.000 2.447 301 S HA -0.064 4.345 4.470 -0.102 0.000 0.233 301 S C 1.824 176.362 174.600 -0.103 0.000 1.006 301 S CA 0.716 58.829 58.200 -0.145 0.000 0.957 301 S CB -0.351 62.781 63.200 -0.114 0.000 0.773 301 S HN 0.232 nan 8.310 nan 0.000 0.507 302 I N 1.706 122.228 120.570 -0.081 0.000 2.617 302 I HA 0.148 4.258 4.170 -0.102 0.000 0.256 302 I C 1.571 177.661 176.117 -0.045 0.000 1.167 302 I CA 0.264 61.538 61.300 -0.043 0.000 1.469 302 I CB -0.536 37.467 38.000 0.004 0.000 1.098 302 I HN 0.339 nan 8.210 nan 0.000 0.436 303 A N 0.737 123.536 122.820 -0.036 0.000 2.407 303 A HA 0.339 4.598 4.320 -0.102 0.000 0.248 303 A C 0.632 178.102 177.584 -0.190 0.000 1.082 303 A CA -0.123 51.886 52.037 -0.046 0.000 0.785 303 A CB 0.201 19.256 19.000 0.091 0.000 1.020 303 A HN 0.198 nan 8.150 nan 0.000 0.489 304 S N 0.803 116.253 115.700 -0.417 0.000 2.580 304 S HA 0.142 4.551 4.470 -0.102 0.000 0.266 304 S C 0.258 174.553 174.600 -0.508 0.000 1.354 304 S CA -0.360 57.483 58.200 -0.595 0.000 1.008 304 S CB 0.242 62.851 63.200 -0.985 0.000 0.898 304 S HN 0.705 nan 8.310 nan 0.000 0.555 305 E N 2.582 122.592 120.200 -0.317 0.000 2.283 305 E HA 0.253 4.542 4.350 -0.102 0.000 0.278 305 E C -2.329 174.284 176.600 0.020 0.000 1.027 305 E CA -2.120 54.216 56.400 -0.105 0.000 0.843 305 E CB 0.514 30.166 29.700 -0.080 0.000 1.062 305 E HN 0.323 nan 8.360 nan 0.000 0.401 306 P HA 0.086 nan 4.420 nan 0.000 0.280 306 P C 0.427 177.818 177.300 0.151 0.000 1.244 306 P CA -0.156 63.002 63.100 0.097 0.000 0.784 306 P CB 0.950 32.686 31.700 0.059 0.000 0.913 307 T N 2.007 116.596 114.554 0.059 0.000 2.788 307 T HA -0.148 4.141 4.350 -0.102 0.000 0.268 307 T C 1.326 176.076 174.700 0.084 0.000 1.044 307 T CA 1.756 63.893 62.100 0.061 0.000 1.139 307 T CB -0.376 68.484 68.868 -0.014 0.000 0.867 307 T HN 0.504 nan 8.240 nan 0.000 0.454 308 E N 0.774 120.993 120.200 0.032 0.000 2.265 308 E HA -0.027 4.263 4.350 -0.102 0.000 0.196 308 E C 2.110 178.650 176.600 -0.101 0.000 0.996 308 E CA 0.857 57.248 56.400 -0.014 0.000 0.832 308 E CB -0.002 29.684 29.700 -0.022 0.000 0.756 308 E HN 0.366 nan 8.360 nan 0.000 0.491 309 K N -1.080 119.271 120.400 -0.083 0.000 2.348 309 K HA 0.086 4.345 4.320 -0.102 0.000 0.194 309 K C 1.148 177.639 176.600 -0.180 0.000 1.052 309 K CA 0.401 56.584 56.287 -0.172 0.000 1.004 309 K CB 0.252 32.665 32.500 -0.144 0.000 0.873 309 K HN 0.225 nan 8.250 nan 0.000 0.523 310 H N -1.405 117.649 119.070 -0.027 0.000 2.582 310 H HA 0.090 4.609 4.556 -0.062 0.000 0.269 310 H C -0.316 175.155 175.328 0.237 0.000 0.962 310 H CA 0.086 56.136 56.048 0.003 0.000 1.230 310 H CB 0.348 29.936 29.762 -0.290 0.000 1.445 310 H HN -0.043 nan 8.280 nan 0.000 0.528 311 F N 0.841 120.810 119.950 0.031 0.000 2.421 311 F HA 0.411 4.880 4.527 -0.097 0.000 0.337 311 F C -1.473 174.238 175.800 -0.149 0.000 1.105 311 F CA -1.627 56.398 58.000 0.042 0.000 1.049 311 F CB 0.541 39.523 39.000 -0.030 0.000 1.139 311 F HN -0.219 nan 8.300 nan 0.000 0.479 312 F N 4.836 124.286 119.950 -0.834 0.000 2.493 312 F HA 0.295 4.760 4.527 -0.103 0.000 0.329 312 F C -0.171 174.949 175.800 -1.134 0.000 1.126 312 F CA -0.997 56.557 58.000 -0.743 0.000 0.937 312 F CB 1.273 40.083 39.000 -0.316 0.000 1.146 312 F HN 0.436 nan 8.300 nan 0.000 0.442 313 N N 3.359 121.618 118.700 -0.735 0.000 2.439 313 N HA 0.339 5.018 4.740 -0.102 0.000 0.249 313 N C -1.578 173.830 175.510 -0.170 0.000 1.003 313 N CA -0.075 52.718 53.050 -0.427 0.000 0.942 313 N CB 1.158 39.535 38.487 -0.182 0.000 1.115 313 N HN 0.342 nan 8.380 nan 0.000 0.505 314 V N 3.460 123.299 119.914 -0.125 0.000 2.370 314 V HA 0.144 4.204 4.120 -0.102 0.000 0.283 314 V C 1.656 177.733 176.094 -0.029 0.000 1.023 314 V CA -0.476 61.781 62.300 -0.072 0.000 0.857 314 V CB 1.075 32.832 31.823 -0.110 0.000 0.985 314 V HN 0.825 nan 8.190 nan 0.000 0.443 315 S N 3.007 118.701 115.700 -0.010 0.000 2.368 315 S HA -0.082 4.327 4.470 -0.102 0.000 0.225 315 S C 0.506 175.125 174.600 0.032 0.000 1.030 315 S CA 1.202 59.414 58.200 0.020 0.000 0.999 315 S CB -0.177 63.035 63.200 0.020 0.000 0.844 315 S HN 0.923 nan 8.310 nan 0.000 0.459 316 D N -0.904 119.503 120.400 0.011 0.000 2.639 316 D HA 0.269 4.848 4.640 -0.102 0.000 0.271 316 D C -0.172 176.116 176.300 -0.019 0.000 1.254 316 D CA -0.592 53.419 54.000 0.018 0.000 0.810 316 D CB 0.964 41.783 40.800 0.032 0.000 1.351 316 D HN -0.053 nan 8.370 nan 0.000 0.427 317 E N 0.158 120.350 120.200 -0.014 0.000 2.058 317 E HA -0.079 4.210 4.350 -0.102 0.000 0.194 317 E C 1.883 178.437 176.600 -0.077 0.000 0.997 317 E CA 1.298 57.663 56.400 -0.058 0.000 0.801 317 E CB -0.183 29.498 29.700 -0.032 0.000 0.746 317 E HN 0.403 nan 8.360 nan 0.000 0.450 318 L N -0.084 121.110 121.223 -0.048 0.000 2.265 318 L HA -0.129 4.150 4.340 -0.102 0.000 0.215 318 L C 2.077 178.922 176.870 -0.041 0.000 1.117 318 L CA 0.848 55.660 54.840 -0.046 0.000 0.782 318 L CB -0.272 41.770 42.059 -0.029 0.000 0.914 318 L HN 0.153 nan 8.230 nan 0.000 0.441 319 A N -0.750 122.045 122.820 -0.042 0.000 2.208 319 A HA -0.004 4.255 4.320 -0.102 0.000 0.209 319 A C 2.189 179.737 177.584 -0.060 0.000 1.161 319 A CA 0.339 52.353 52.037 -0.038 0.000 0.782 319 A CB -0.329 18.655 19.000 -0.027 0.000 0.816 319 A HN 0.335 nan 8.150 nan 0.000 0.477 320 L N 0.157 121.315 121.223 -0.108 0.000 2.079 320 L HA -0.200 4.079 4.340 -0.102 0.000 0.210 320 L C 2.603 179.461 176.870 -0.019 0.000 1.081 320 L CA 1.865 56.592 54.840 -0.189 0.000 0.752 320 L CB -0.365 41.471 42.059 -0.371 0.000 0.896 320 L HN 0.480 nan 8.230 nan 0.000 0.433 321 V N -3.796 116.139 119.914 0.035 0.000 2.759 321 V HA -0.187 3.873 4.120 -0.102 0.000 0.256 321 V C 2.404 178.523 176.094 0.042 0.000 1.080 321 V CA 1.756 64.105 62.300 0.081 0.000 1.101 321 V CB -1.616 30.224 31.823 0.029 0.000 0.698 321 V HN 0.621 nan 8.190 nan 0.000 0.477 322 T N 0.455 115.018 114.554 0.017 0.000 2.995 322 T HA -0.027 4.262 4.350 -0.102 0.000 0.269 322 T C 1.727 176.440 174.700 0.022 0.000 1.091 322 T CA 1.519 63.627 62.100 0.013 0.000 1.128 322 T CB -0.733 68.140 68.868 0.009 0.000 0.891 322 T HN 0.790 nan 8.240 nan 0.000 0.492 323 I N 0.383 120.962 120.570 0.015 0.000 3.684 323 I HA 0.251 4.360 4.170 -0.102 0.000 0.304 323 I C 2.203 178.286 176.117 -0.055 0.000 1.278 323 I CA 0.003 61.299 61.300 -0.005 0.000 1.272 323 I CB -0.389 37.544 38.000 -0.112 0.000 1.029 323 I HN 0.154 nan 8.210 nan 0.000 0.458 324 V N 0.215 120.119 119.914 -0.018 0.000 2.453 324 V HA -0.155 3.904 4.120 -0.102 0.000 0.247 324 V C 2.455 178.502 176.094 -0.078 0.000 1.048 324 V CA 1.440 63.693 62.300 -0.079 0.000 1.049 324 V CB -0.811 30.935 31.823 -0.127 0.000 0.672 324 V HN 0.430 nan 8.190 nan 0.000 0.457 325 K N 0.635 121.014 120.400 -0.034 0.000 2.009 325 K HA -0.144 4.115 4.320 -0.102 0.000 0.210 325 K C 2.311 178.916 176.600 0.007 0.000 1.049 325 K CA 2.384 58.661 56.287 -0.015 0.000 0.929 325 K CB -0.820 31.679 32.500 -0.002 0.000 0.714 325 K HN 0.570 nan 8.250 nan 0.000 0.440 326 T N 2.201 116.782 114.554 0.044 0.000 2.720 326 T HA -0.141 4.148 4.350 -0.102 0.000 0.268 326 T C 1.740 176.503 174.700 0.105 0.000 1.037 326 T CA 0.967 63.136 62.100 0.114 0.000 1.144 326 T CB -0.192 68.812 68.868 0.227 0.000 0.864 326 T HN 0.159 nan 8.240 nan 0.000 0.444 327 L N 0.541 121.741 121.223 -0.040 0.000 2.017 327 L HA -0.061 4.218 4.340 -0.102 0.000 0.208 327 L C 2.780 179.504 176.870 -0.244 0.000 1.073 327 L CA 1.862 56.549 54.840 -0.255 0.000 0.745 327 L CB -0.987 40.784 42.059 -0.481 0.000 0.894 327 L HN 0.411 nan 8.230 nan 0.000 0.432 328 G N -0.956 107.764 108.800 -0.133 0.000 2.418 328 G HA2 -0.234 3.665 3.960 -0.102 0.000 0.217 328 G HA3 -0.234 3.665 3.960 -0.102 0.000 0.217 328 G C 1.350 176.316 174.900 0.109 0.000 1.158 328 G CA 0.274 45.361 45.100 -0.020 0.000 0.771 328 G HN 0.334 nan 8.290 nan 0.000 0.545 329 E N 0.781 121.020 120.200 0.065 0.000 2.058 329 E HA -0.102 4.187 4.350 -0.102 0.000 0.194 329 E C 2.675 179.338 176.600 0.105 0.000 0.997 329 E CA 0.759 57.217 56.400 0.096 0.000 0.801 329 E CB -0.280 29.457 29.700 0.063 0.000 0.746 329 E HN 0.404 nan 8.360 nan 0.000 0.450 330 R N 0.189 120.720 120.500 0.052 0.000 2.115 330 R HA 0.035 4.314 4.340 -0.102 0.000 0.230 330 R C 2.585 178.924 176.300 0.066 0.000 1.111 330 R CA 0.592 56.745 56.100 0.088 0.000 0.976 330 R CB -0.256 30.148 30.300 0.174 0.000 0.870 330 R HN 0.164 nan 8.270 nan 0.000 0.445 331 I N -0.155 120.280 120.570 -0.225 0.000 2.208 331 I HA -0.292 3.817 4.170 -0.102 0.000 0.245 331 I C 1.471 177.432 176.117 -0.260 0.000 1.097 331 I CA 1.619 62.706 61.300 -0.355 0.000 1.363 331 I CB -0.074 37.567 38.000 -0.600 0.000 1.051 331 I HN 0.096 nan 8.210 nan 0.000 0.413 332 F N -0.403 119.558 119.950 0.019 0.000 2.619 332 F HA 0.126 4.596 4.527 -0.096 0.000 0.293 332 F C 2.229 178.062 175.800 0.055 0.000 1.119 332 F CA 0.723 58.746 58.000 0.038 0.000 1.445 332 F CB -0.123 38.882 39.000 0.009 0.000 1.119 332 F HN -0.055 nan 8.300 nan 0.000 0.573 333 A N -0.823 122.119 122.820 0.203 0.000 2.167 333 A HA 0.292 4.551 4.320 -0.102 0.000 0.208 333 A C 0.318 177.975 177.584 0.121 0.000 1.198 333 A CA 0.096 52.220 52.037 0.145 0.000 0.863 333 A CB -0.109 18.962 19.000 0.117 0.000 0.904 333 A HN 0.129 nan 8.150 nan 0.000 0.484 334 L N 1.222 122.531 121.223 0.142 0.000 2.289 334 L HA 0.432 4.711 4.340 -0.102 0.000 0.285 334 L C -0.554 176.408 176.870 0.154 0.000 1.049 334 L CA -0.188 54.731 54.840 0.132 0.000 0.804 334 L CB 1.148 43.280 42.059 0.121 0.000 1.195 334 L HN 0.212 nan 8.230 nan 0.000 0.428 335 E N 3.451 123.723 120.200 0.119 0.000 2.202 335 E HA 0.550 4.840 4.350 -0.102 0.000 0.272 335 E C -0.744 175.928 176.600 0.120 0.000 0.951 335 E CA -0.964 55.501 56.400 0.107 0.000 0.813 335 E CB 1.754 31.494 29.700 0.066 0.000 1.151 335 E HN 0.760 nan 8.360 nan 0.000 0.398 336 A N 2.400 125.267 122.820 0.079 0.000 2.425 336 A HA 0.247 4.506 4.320 -0.102 0.000 0.249 336 A C 0.455 178.036 177.584 -0.006 0.000 1.084 336 A CA -0.079 51.961 52.037 0.006 0.000 0.781 336 A CB 0.151 19.049 19.000 -0.170 0.000 1.019 336 A HN 0.544 nan 8.150 nan 0.000 0.490 337 T N 0.000 114.551 114.554 -0.004 0.000 3.816 337 T HA 0.000 4.289 4.350 -0.102 0.000 0.228 337 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 337 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 337 T HN 0.000 nan 8.240 nan 0.000 0.658