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 3dj7_1_A DATA FIRST_RESID 139 DATA SEQUENCE RQWTLEDFDI GRPLGKGKFG NVYLARERQS KFILALKVLF KTQLEKAGVE DATA SEQUENCE HQLRREVEIQ SHLRHPNILR LYGYFHDATR VYLILEYAPL GTVYRELQKL DATA SEQUENCE SRFDEQRTAT YITELANALS YCHSKRVIHR DIKPENLLLG SNGELKIADF DATA SEQUENCE GWSVHAPSXX XXXXCGTLDY LPPEMIEGRM HDEKVDLWSL GVLCYEFLVG DATA SEQUENCE MPPFEAHTYQ ETYRRISRVE FTFPDFVTEG ARDLISRLLK HNASQRLTLA DATA SEQUENCE EVLEHPWIKA NSS 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 139 R HA 0.000 nan 4.340 nan 0.000 0.208 139 R C 0.000 175.961 176.300 -0.564 0.000 0.893 139 R CA 0.000 55.780 56.100 -0.534 0.000 0.921 139 R CB 0.000 29.745 30.300 -0.924 0.000 0.687 140 Q N 1.517 121.041 119.800 -0.460 0.000 2.421 140 Q HA 0.587 4.929 4.340 0.003 0.000 0.242 140 Q C -0.439 175.340 176.000 -0.368 0.000 1.024 140 Q CA -0.724 54.895 55.803 -0.307 0.000 0.891 140 Q CB -0.017 28.613 28.738 -0.179 0.000 1.222 140 Q HN 0.735 nan 8.270 nan 0.000 0.483 141 W N 1.841 123.002 121.300 -0.231 0.000 2.181 141 W HA 0.415 5.076 4.660 0.001 0.000 0.335 141 W C 1.025 177.082 176.519 -0.771 0.000 1.310 141 W CA 0.658 57.708 57.345 -0.492 0.000 1.226 141 W CB 1.314 30.457 29.460 -0.528 0.000 1.155 141 W HN 0.765 nan 8.180 nan 0.000 0.565 142 T N 0.207 114.502 114.554 -0.432 0.000 2.916 142 T HA 0.266 4.618 4.350 0.003 0.000 0.292 142 T C 0.131 174.688 174.700 -0.238 0.000 1.055 142 T CA -0.993 60.893 62.100 -0.358 0.000 1.009 142 T CB 1.585 70.370 68.868 -0.138 0.000 1.118 142 T HN 0.344 nan 8.240 nan 0.000 0.497 143 L N 0.651 121.893 121.223 0.032 0.000 2.187 143 L HA 0.073 4.415 4.340 0.003 0.000 0.213 143 L C 2.332 179.259 176.870 0.094 0.000 1.100 143 L CA 1.873 56.781 54.840 0.112 0.000 0.765 143 L CB -0.860 41.145 42.059 -0.089 0.000 0.904 143 L HN 0.912 nan 8.230 nan 0.000 0.437 144 E N -0.426 119.778 120.200 0.008 0.000 2.409 144 E HA -0.174 4.178 4.350 0.003 0.000 0.198 144 E C 1.435 177.988 176.600 -0.078 0.000 1.024 144 E CA 0.764 57.150 56.400 -0.023 0.000 0.861 144 E CB -0.233 29.445 29.700 -0.036 0.000 0.788 144 E HN 0.525 nan 8.360 nan 0.000 0.521 145 D N -0.821 119.484 120.400 -0.159 0.000 2.363 145 D HA -0.028 4.614 4.640 0.003 0.000 0.220 145 D C -0.428 175.514 176.300 -0.597 0.000 0.994 145 D CA 0.504 54.266 54.000 -0.397 0.000 0.890 145 D CB 0.137 40.633 40.800 -0.507 0.000 0.906 145 D HN 0.134 nan 8.370 nan 0.000 0.530 146 F N 0.721 120.653 119.950 -0.030 0.000 2.532 146 F HA 0.267 4.795 4.527 0.002 0.000 0.321 146 F C 0.252 176.033 175.800 -0.031 0.000 1.089 146 F CA -1.211 56.770 58.000 -0.033 0.000 0.926 146 F CB 1.526 40.501 39.000 -0.040 0.000 1.168 146 F HN -0.410 nan 8.300 nan 0.000 0.459 147 D N 3.425 123.920 120.400 0.158 0.000 2.313 147 D HA 0.283 4.925 4.640 0.003 0.000 0.239 147 D C -0.040 176.308 176.300 0.079 0.000 1.142 147 D CA -0.088 53.962 54.000 0.083 0.000 0.847 147 D CB 1.080 41.908 40.800 0.046 0.000 1.082 147 D HN 0.129 nan 8.370 nan 0.000 0.480 148 I N 2.213 122.807 120.570 0.040 0.000 2.441 148 I HA 0.282 4.454 4.170 0.003 0.000 0.287 148 I C 1.359 177.487 176.117 0.018 0.000 1.049 148 I CA -0.186 61.117 61.300 0.006 0.000 1.381 148 I CB 0.777 38.730 38.000 -0.078 0.000 1.409 148 I HN 0.270 nan 8.210 nan 0.000 0.523 149 G N 6.469 115.294 108.800 0.042 0.000 2.940 149 G HA2 0.514 4.476 3.960 0.003 0.000 0.164 149 G HA3 0.514 4.476 3.960 0.003 0.000 0.164 149 G C -0.089 174.878 174.900 0.112 0.000 1.326 149 G CA -0.629 44.499 45.100 0.048 0.000 1.020 149 G HN 0.645 nan 8.290 nan 0.000 0.586 150 R N -0.272 120.283 120.500 0.092 0.000 2.582 150 R HA 0.488 4.830 4.340 0.003 0.000 0.271 150 R C -2.826 173.560 176.300 0.142 0.000 1.078 150 R CA -1.204 54.967 56.100 0.118 0.000 1.127 150 R CB -0.229 30.111 30.300 0.066 0.000 1.038 150 R HN 0.119 nan 8.270 nan 0.000 0.500 151 P HA 0.021 nan 4.420 nan 0.000 0.267 151 P C -0.264 176.999 177.300 -0.063 0.000 1.205 151 P CA 0.070 63.116 63.100 -0.089 0.000 0.765 151 P CB 0.528 32.157 31.700 -0.117 0.000 0.828 152 L N 1.728 122.895 121.223 -0.093 0.000 2.477 152 L HA 0.372 4.713 4.340 0.003 0.000 0.220 152 L C 1.169 178.020 176.870 -0.033 0.000 1.106 152 L CA 0.545 55.379 54.840 -0.010 0.000 0.851 152 L CB -0.140 41.950 42.059 0.051 0.000 0.994 152 L HN 0.613 nan 8.230 nan 0.000 0.462 153 G N -0.365 108.372 108.800 -0.105 0.000 2.321 153 G HA2 0.165 4.126 3.960 0.003 0.000 0.298 153 G HA3 0.165 4.126 3.960 0.003 0.000 0.298 153 G C -1.701 173.121 174.900 -0.130 0.000 1.385 153 G CA -0.867 44.181 45.100 -0.086 0.000 0.856 153 G HN -0.168 nan 8.290 nan 0.000 0.584 154 K N 0.265 120.611 120.400 -0.091 0.000 2.307 154 K HA 0.620 4.942 4.320 0.003 0.000 0.263 154 K C 0.422 176.981 176.600 -0.068 0.000 0.973 154 K CA -0.343 55.895 56.287 -0.083 0.000 0.846 154 K CB 2.166 34.632 32.500 -0.056 0.000 1.100 154 K HN 0.722 nan 8.250 nan 0.000 0.438 155 G N 1.355 110.124 108.800 -0.051 0.000 3.008 155 G HA2 0.131 4.093 3.960 0.003 0.000 0.181 155 G HA3 0.131 4.093 3.960 0.003 0.000 0.181 155 G C 0.484 175.382 174.900 -0.002 0.000 1.309 155 G CA -0.309 44.777 45.100 -0.025 0.000 1.009 155 G HN 0.523 nan 8.290 nan 0.000 0.584 156 K N -1.432 119.005 120.400 0.060 0.000 1.991 156 K HA 0.013 4.335 4.320 0.003 0.000 0.212 156 K C 1.143 177.741 176.600 -0.002 0.000 1.049 156 K CA 1.630 57.982 56.287 0.109 0.000 0.932 156 K CB -0.205 32.481 32.500 0.310 0.000 0.717 156 K HN 0.284 nan 8.250 nan 0.000 0.441 157 F N -0.744 119.214 119.950 0.012 0.000 2.735 157 F HA 0.337 4.863 4.527 -0.001 0.000 0.308 157 F C 0.317 176.125 175.800 0.013 0.000 1.112 157 F CA -0.015 58.000 58.000 0.025 0.000 1.235 157 F CB 1.906 40.908 39.000 0.002 0.000 1.027 157 F HN 0.156 nan 8.300 nan 0.000 0.528 158 G N -0.364 108.494 108.800 0.097 0.000 2.315 158 G HA2 0.128 4.090 3.960 0.003 0.000 0.294 158 G HA3 0.128 4.090 3.960 0.003 0.000 0.294 158 G C -1.724 173.163 174.900 -0.022 0.000 1.300 158 G CA -1.059 44.056 45.100 0.025 0.000 0.843 158 G HN -0.159 nan 8.290 nan 0.000 0.527 159 N N -0.896 117.775 118.700 -0.048 0.000 2.508 159 N HA 0.592 5.334 4.740 0.003 0.000 0.285 159 N C -0.227 175.133 175.510 -0.251 0.000 1.144 159 N CA -0.354 52.580 53.050 -0.193 0.000 0.978 159 N CB 1.940 40.221 38.487 -0.343 0.000 1.180 159 N HN 0.405 nan 8.380 nan 0.000 0.484 160 V N 2.113 121.835 119.914 -0.321 0.000 2.398 160 V HA 0.378 4.500 4.120 0.003 0.000 0.286 160 V C -0.842 175.056 176.094 -0.327 0.000 1.026 160 V CA -0.595 61.590 62.300 -0.192 0.000 0.868 160 V CB -0.074 31.707 31.823 -0.071 0.000 0.982 160 V HN 0.471 nan 8.190 nan 0.000 0.443 161 Y N 3.385 123.690 120.300 0.010 0.000 2.468 161 Y HA 0.612 5.163 4.550 0.002 0.000 0.342 161 Y C -0.004 175.886 175.900 -0.016 0.000 1.021 161 Y CA -1.053 57.050 58.100 0.005 0.000 1.079 161 Y CB 1.765 40.229 38.460 0.006 0.000 1.226 161 Y HN 0.527 nan 8.280 nan 0.000 0.460 162 L N 2.639 123.930 121.223 0.113 0.000 2.426 162 L HA 0.641 4.983 4.340 0.003 0.000 0.271 162 L C -0.283 176.586 176.870 -0.002 0.000 1.169 162 L CA 0.234 55.057 54.840 -0.028 0.000 0.836 162 L CB 0.084 42.069 42.059 -0.123 0.000 1.112 162 L HN 0.759 nan 8.230 nan 0.000 0.465 163 A N 5.538 128.329 122.820 -0.048 0.000 2.572 163 A HA 0.755 5.077 4.320 0.003 0.000 0.295 163 A C -1.065 176.549 177.584 0.049 0.000 1.072 163 A CA -0.791 51.254 52.037 0.013 0.000 0.691 163 A CB 1.269 20.256 19.000 -0.022 0.000 1.291 163 A HN 0.691 nan 8.150 nan 0.000 0.404 164 R N 1.432 122.006 120.500 0.123 0.000 2.476 164 R HA 0.321 4.663 4.340 0.003 0.000 0.305 164 R C -0.953 175.464 176.300 0.195 0.000 0.965 164 R CA -0.475 55.701 56.100 0.127 0.000 0.867 164 R CB 1.302 31.627 30.300 0.043 0.000 1.176 164 R HN 0.804 nan 8.270 nan 0.000 0.447 165 E N 4.009 124.327 120.200 0.198 0.000 2.351 165 E HA -0.020 4.332 4.350 0.003 0.000 0.266 165 E C 0.292 176.873 176.600 -0.032 0.000 1.031 165 E CA 0.346 56.734 56.400 -0.019 0.000 0.911 165 E CB 0.705 30.397 29.700 -0.013 0.000 0.986 165 E HN 0.599 nan 8.360 nan 0.000 0.446 166 R N 3.078 123.515 120.500 -0.105 0.000 2.096 166 R HA -0.197 4.145 4.340 0.003 0.000 0.235 166 R C 2.005 178.284 176.300 -0.035 0.000 1.127 166 R CA 1.496 57.562 56.100 -0.056 0.000 0.968 166 R CB 0.056 30.311 30.300 -0.075 0.000 0.861 166 R HN 0.483 nan 8.270 nan 0.000 0.440 167 Q N -0.173 119.603 119.800 -0.040 0.000 2.020 167 Q HA -0.076 4.266 4.340 0.003 0.000 0.198 167 Q C 2.067 178.071 176.000 0.006 0.000 0.974 167 Q CA 2.091 57.880 55.803 -0.023 0.000 0.829 167 Q CB 0.219 28.937 28.738 -0.033 0.000 0.894 167 Q HN 0.333 nan 8.270 nan 0.000 0.433 168 S N -1.153 114.568 115.700 0.034 0.000 2.517 168 S HA 0.161 4.633 4.470 0.003 0.000 0.214 168 S C 0.313 174.968 174.600 0.093 0.000 0.991 168 S CA 0.096 58.336 58.200 0.068 0.000 0.906 168 S CB 0.225 63.481 63.200 0.093 0.000 0.789 168 S HN 0.308 nan 8.310 nan 0.000 0.513 169 K N -0.161 120.285 120.400 0.078 0.000 3.281 169 K HA -0.182 4.140 4.320 0.003 0.000 0.295 169 K C -0.473 176.182 176.600 0.092 0.000 1.233 169 K CA 0.556 56.881 56.287 0.064 0.000 0.866 169 K CB -2.303 30.216 32.500 0.032 0.000 1.265 169 K HN 0.556 nan 8.250 nan 0.000 0.482 170 F N 1.745 121.692 119.950 -0.005 0.000 2.495 170 F HA 0.181 4.710 4.527 0.002 0.000 0.365 170 F C 0.755 176.557 175.800 0.003 0.000 1.090 170 F CA -0.608 57.390 58.000 -0.003 0.000 1.235 170 F CB 0.497 39.481 39.000 -0.026 0.000 1.119 170 F HN -0.088 nan 8.300 nan 0.000 0.562 171 I N 7.908 128.219 120.570 -0.432 0.000 2.342 171 I HA 0.310 4.482 4.170 0.003 0.000 0.291 171 I C -0.144 175.891 176.117 -0.136 0.000 1.010 171 I CA -0.286 60.863 61.300 -0.251 0.000 1.308 171 I CB 0.677 38.511 38.000 -0.277 0.000 1.400 171 I HN 0.641 nan 8.210 nan 0.000 0.488 172 L N 4.194 125.431 121.223 0.023 0.000 2.503 172 L HA 1.034 5.376 4.340 0.003 0.000 0.248 172 L C -0.869 176.045 176.870 0.075 0.000 1.126 172 L CA -0.957 53.982 54.840 0.165 0.000 0.929 172 L CB 1.938 44.135 42.059 0.229 0.000 1.544 172 L HN 0.438 nan 8.230 nan 0.000 0.404 173 A N 0.881 123.785 122.820 0.141 0.000 2.355 173 A HA 0.865 5.187 4.320 0.003 0.000 0.317 173 A C -1.123 176.485 177.584 0.040 0.000 1.094 173 A CA -0.485 51.612 52.037 0.101 0.000 0.764 173 A CB 1.309 20.415 19.000 0.176 0.000 1.230 173 A HN 0.664 nan 8.150 nan 0.000 0.448 174 L N 2.037 123.274 121.223 0.025 0.000 2.325 174 L HA 0.470 4.812 4.340 0.003 0.000 0.281 174 L C 0.074 176.997 176.870 0.089 0.000 1.004 174 L CA -0.454 54.389 54.840 0.004 0.000 0.823 174 L CB 1.913 43.927 42.059 -0.074 0.000 1.236 174 L HN 0.773 nan 8.230 nan 0.000 0.415 175 K N 2.811 123.236 120.400 0.040 0.000 2.211 175 K HA 0.503 4.824 4.320 0.003 0.000 0.275 175 K C -1.071 175.506 176.600 -0.038 0.000 1.024 175 K CA -0.546 55.751 56.287 0.017 0.000 0.887 175 K CB 1.409 33.901 32.500 -0.013 0.000 1.084 175 K HN 0.324 nan 8.250 nan 0.000 0.463 176 V N 6.700 126.585 119.914 -0.048 0.000 2.333 176 V HA 0.282 4.403 4.120 0.003 0.000 0.274 176 V C -0.409 175.417 176.094 -0.447 0.000 1.028 176 V CA -0.807 61.318 62.300 -0.291 0.000 0.851 176 V CB 0.637 32.358 31.823 -0.170 0.000 1.000 176 V HN 0.631 nan 8.190 nan 0.000 0.456 177 L N 4.853 125.774 121.223 -0.504 0.000 2.334 177 L HA 0.644 4.986 4.340 0.003 0.000 0.270 177 L C -0.470 176.076 176.870 -0.539 0.000 1.018 177 L CA -0.195 54.407 54.840 -0.397 0.000 0.811 177 L CB 1.144 43.083 42.059 -0.200 0.000 1.271 177 L HN 0.359 nan 8.230 nan 0.000 0.443 178 F N 0.286 120.221 119.950 -0.025 0.000 2.420 178 F HA 0.398 4.934 4.527 0.015 0.000 0.342 178 F C 1.345 177.129 175.800 -0.026 0.000 1.113 178 F CA -0.605 57.379 58.000 -0.027 0.000 1.059 178 F CB 1.468 40.481 39.000 0.021 0.000 1.128 178 F HN 0.453 nan 8.300 nan 0.000 0.475 179 K N 0.659 121.146 120.400 0.145 0.000 2.063 179 K HA -0.129 4.193 4.320 0.003 0.000 0.208 179 K C 1.762 178.400 176.600 0.063 0.000 1.048 179 K CA 1.964 58.282 56.287 0.051 0.000 0.928 179 K CB -0.247 32.270 32.500 0.028 0.000 0.713 179 K HN 0.700 nan 8.250 nan 0.000 0.442 180 T N 1.054 115.667 114.554 0.099 0.000 2.720 180 T HA -0.231 4.121 4.350 0.003 0.000 0.268 180 T C 2.431 177.193 174.700 0.103 0.000 1.037 180 T CA 2.009 64.153 62.100 0.074 0.000 1.144 180 T CB -0.523 68.374 68.868 0.047 0.000 0.864 180 T HN 0.495 nan 8.240 nan 0.000 0.444 181 Q N 0.889 120.796 119.800 0.178 0.000 2.119 181 Q HA 0.095 4.437 4.340 0.003 0.000 0.201 181 Q C 2.351 178.494 176.000 0.239 0.000 0.972 181 Q CA 1.346 57.320 55.803 0.285 0.000 0.847 181 Q CB -1.174 27.842 28.738 0.464 0.000 0.903 181 Q HN 0.651 nan 8.270 nan 0.000 0.433 182 L N 0.042 121.280 121.223 0.025 0.000 2.109 182 L HA -0.063 4.278 4.340 0.003 0.000 0.207 182 L C 3.140 179.952 176.870 -0.096 0.000 1.086 182 L CA 1.495 56.205 54.840 -0.217 0.000 0.760 182 L CB -0.542 41.366 42.059 -0.253 0.000 0.910 182 L HN 0.641 nan 8.230 nan 0.000 0.437 183 E N 0.946 121.135 120.200 -0.018 0.000 2.072 183 E HA -0.210 4.142 4.350 0.003 0.000 0.191 183 E C 2.401 179.021 176.600 0.033 0.000 0.985 183 E CA 1.713 58.115 56.400 0.004 0.000 0.801 183 E CB -0.774 28.932 29.700 0.011 0.000 0.750 183 E HN 0.529 nan 8.360 nan 0.000 0.452 184 K N 0.246 120.683 120.400 0.062 0.000 2.148 184 K HA 0.422 4.744 4.320 0.003 0.000 0.204 184 K C 2.520 179.180 176.600 0.101 0.000 1.050 184 K CA 1.568 57.902 56.287 0.078 0.000 0.942 184 K CB -0.727 31.827 32.500 0.091 0.000 0.724 184 K HN 0.769 nan 8.250 nan 0.000 0.446 185 A N -0.551 122.348 122.820 0.133 0.000 2.072 185 A HA 0.444 4.765 4.320 0.003 0.000 0.216 185 A C 1.935 179.578 177.584 0.098 0.000 1.156 185 A CA 1.083 53.218 52.037 0.164 0.000 0.701 185 A CB -0.539 18.640 19.000 0.298 0.000 0.816 185 A HN 1.640 nan 8.150 nan 0.000 0.458 186 G N -0.586 108.246 108.800 0.052 0.000 2.324 186 G HA2 -0.109 3.853 3.960 0.003 0.000 0.292 186 G HA3 -0.109 3.853 3.960 0.003 0.000 0.292 186 G C 0.502 175.446 174.900 0.073 0.000 1.079 186 G CA 0.725 45.867 45.100 0.070 0.000 1.026 186 G HN 1.626 nan 8.290 nan 0.000 0.506 187 V N -3.719 116.141 119.914 -0.090 0.000 3.330 187 V HA 0.383 4.505 4.120 0.003 0.000 0.309 187 V C 1.577 177.439 176.094 -0.386 0.000 1.481 187 V CA 1.082 63.189 62.300 -0.322 0.000 1.068 187 V CB 0.199 31.748 31.823 -0.457 0.000 0.935 187 V HN 0.375 nan 8.190 nan 0.000 0.453 188 E N 1.808 121.903 120.200 -0.176 0.000 2.160 188 E HA -0.230 4.122 4.350 0.003 0.000 0.195 188 E C 2.027 178.566 176.600 -0.101 0.000 0.991 188 E CA 1.826 58.148 56.400 -0.130 0.000 0.810 188 E CB -0.261 29.415 29.700 -0.041 0.000 0.742 188 E HN 0.973 nan 8.360 nan 0.000 0.466 189 H N 0.331 119.343 119.070 -0.098 0.000 2.428 189 H HA 0.022 4.579 4.556 0.002 0.000 0.296 189 H C 1.567 176.833 175.328 -0.104 0.000 1.062 189 H CA 0.845 56.849 56.048 -0.074 0.000 1.350 189 H CB -0.132 29.601 29.762 -0.048 0.000 1.403 189 H HN 0.207 nan 8.280 nan 0.000 0.533 190 Q N 0.203 119.521 119.800 -0.804 0.000 2.119 190 Q HA -0.042 4.300 4.340 0.003 0.000 0.201 190 Q C 2.463 178.217 176.000 -0.409 0.000 0.972 190 Q CA 1.042 56.485 55.803 -0.600 0.000 0.847 190 Q CB 0.080 28.375 28.738 -0.738 0.000 0.903 190 Q HN 0.267 nan 8.270 nan 0.000 0.433 191 L N 1.039 122.022 121.223 -0.400 0.000 2.056 191 L HA -0.186 4.156 4.340 0.003 0.000 0.207 191 L C 2.617 179.287 176.870 -0.332 0.000 1.078 191 L CA 2.310 56.937 54.840 -0.355 0.000 0.749 191 L CB -0.663 41.201 42.059 -0.325 0.000 0.901 191 L HN 0.078 nan 8.230 nan 0.000 0.433 192 R N -0.721 119.648 120.500 -0.218 0.000 2.120 192 R HA -0.092 4.250 4.340 0.003 0.000 0.234 192 R C 2.291 178.527 176.300 -0.107 0.000 1.123 192 R CA 1.657 57.678 56.100 -0.131 0.000 0.975 192 R CB -1.659 28.648 30.300 0.012 0.000 0.866 192 R HN 0.443 nan 8.270 nan 0.000 0.446 193 R N -0.162 120.275 120.500 -0.104 0.000 2.090 193 R HA -0.030 4.312 4.340 0.003 0.000 0.228 193 R C 2.262 178.513 176.300 -0.082 0.000 1.110 193 R CA 1.258 57.327 56.100 -0.052 0.000 0.973 193 R CB -0.589 29.691 30.300 -0.033 0.000 0.869 193 R HN 0.889 nan 8.270 nan 0.000 0.440 194 E N 0.246 120.356 120.200 -0.150 0.000 2.031 194 E HA -0.155 4.197 4.350 0.003 0.000 0.193 194 E C 1.978 178.486 176.600 -0.154 0.000 0.994 194 E CA 1.731 58.052 56.400 -0.131 0.000 0.800 194 E CB -0.106 29.502 29.700 -0.153 0.000 0.752 194 E HN 0.249 nan 8.360 nan 0.000 0.447 195 V N 1.374 121.148 119.914 -0.233 0.000 2.282 195 V HA -0.286 3.836 4.120 0.003 0.000 0.249 195 V C 2.488 178.511 176.094 -0.117 0.000 1.057 195 V CA 2.302 64.468 62.300 -0.224 0.000 1.032 195 V CB -0.750 30.822 31.823 -0.419 0.000 0.645 195 V HN 0.358 nan 8.190 nan 0.000 0.447 196 E N 0.665 120.820 120.200 -0.074 0.000 2.038 196 E HA -0.216 4.135 4.350 0.003 0.000 0.195 196 E C 1.935 178.558 176.600 0.040 0.000 1.000 196 E CA 1.892 58.293 56.400 0.001 0.000 0.803 196 E CB -0.459 29.277 29.700 0.061 0.000 0.750 196 E HN 0.586 nan 8.360 nan 0.000 0.448 197 I N 0.496 121.073 120.570 0.011 0.000 2.226 197 I HA -0.262 3.909 4.170 0.003 0.000 0.245 197 I C 2.471 178.509 176.117 -0.132 0.000 1.100 197 I CA 1.247 62.535 61.300 -0.019 0.000 1.374 197 I CB -0.312 37.615 38.000 -0.122 0.000 1.057 197 I HN 0.198 nan 8.210 nan 0.000 0.413 198 Q N 0.247 119.921 119.800 -0.210 0.000 2.369 198 Q HA -0.113 4.229 4.340 0.003 0.000 0.206 198 Q C 2.373 178.281 176.000 -0.153 0.000 0.963 198 Q CA 1.560 57.220 55.803 -0.238 0.000 0.894 198 Q CB -0.121 28.495 28.738 -0.203 0.000 0.965 198 Q HN 0.624 nan 8.270 nan 0.000 0.475 199 S N -0.665 114.938 115.700 -0.160 0.000 2.453 199 S HA -0.092 4.380 4.470 0.003 0.000 0.231 199 S C 1.446 175.880 174.600 -0.277 0.000 1.005 199 S CA 0.624 58.694 58.200 -0.217 0.000 0.949 199 S CB -0.159 62.876 63.200 -0.276 0.000 0.774 199 S HN 0.402 nan 8.310 nan 0.000 0.510 200 H N 0.508 119.569 119.070 -0.016 0.000 2.553 200 H HA 0.407 4.964 4.556 0.003 0.000 0.276 200 H C 0.351 175.707 175.328 0.047 0.000 0.979 200 H CA -0.014 56.041 56.048 0.012 0.000 1.268 200 H CB 0.074 29.836 29.762 0.001 0.000 1.450 200 H HN 0.357 nan 8.280 nan 0.000 0.527 201 L N 2.778 124.073 121.223 0.120 0.000 2.360 201 L HA 0.207 4.548 4.340 0.003 0.000 0.276 201 L C 0.171 177.157 176.870 0.193 0.000 1.121 201 L CA 0.031 54.999 54.840 0.213 0.000 0.845 201 L CB 0.504 42.593 42.059 0.051 0.000 1.143 201 L HN -0.122 nan 8.230 nan 0.000 0.452 202 R N 2.902 123.568 120.500 0.276 0.000 2.507 202 R HA 0.462 4.804 4.340 0.003 0.000 0.298 202 R C -1.457 174.715 176.300 -0.214 0.000 1.087 202 R CA -0.903 55.222 56.100 0.042 0.000 0.917 202 R CB 1.686 32.018 30.300 0.053 0.000 1.173 202 R HN 0.633 nan 8.270 nan 0.000 0.472 203 H N 2.440 121.341 119.070 -0.282 0.000 3.086 203 H HA 0.268 4.825 4.556 0.003 0.000 0.353 203 H C -1.845 173.395 175.328 -0.147 0.000 1.134 203 H CA -1.096 54.736 56.048 -0.361 0.000 1.248 203 H CB 2.447 31.898 29.762 -0.518 0.000 1.878 203 H HN 0.195 nan 8.280 nan 0.000 0.527 204 P HA -0.108 nan 4.420 nan 0.000 0.222 204 P C 0.133 177.445 177.300 0.020 0.000 1.147 204 P CA 0.968 63.985 63.100 -0.139 0.000 0.790 204 P CB 0.463 32.038 31.700 -0.208 0.000 0.780 205 N N -0.193 118.639 118.700 0.220 0.000 2.276 205 N HA 0.185 4.927 4.740 0.003 0.000 0.212 205 N C 0.309 175.935 175.510 0.193 0.000 1.127 205 N CA 0.159 53.351 53.050 0.236 0.000 0.834 205 N CB 0.595 39.249 38.487 0.279 0.000 1.014 205 N HN 0.306 nan 8.380 nan 0.000 0.491 206 I N 1.053 121.737 120.570 0.189 0.000 2.498 206 I HA 0.214 4.386 4.170 0.003 0.000 0.290 206 I C -0.381 175.813 176.117 0.128 0.000 1.032 206 I CA -1.013 60.398 61.300 0.185 0.000 1.073 206 I CB 2.474 40.617 38.000 0.239 0.000 1.251 206 I HN -0.207 nan 8.210 nan 0.000 0.426 207 L N 6.696 127.999 121.223 0.134 0.000 2.410 207 L HA 0.231 4.572 4.340 0.003 0.000 0.273 207 L C 0.348 177.239 176.870 0.035 0.000 1.152 207 L CA 0.168 55.056 54.840 0.081 0.000 0.855 207 L CB 0.065 42.175 42.059 0.086 0.000 1.129 207 L HN 0.457 nan 8.230 nan 0.000 0.463 208 R N 5.342 125.798 120.500 -0.075 0.000 2.389 208 R HA 0.281 4.623 4.340 0.003 0.000 0.295 208 R C -0.773 175.335 176.300 -0.319 0.000 1.075 208 R CA -0.321 55.609 56.100 -0.284 0.000 1.005 208 R CB 0.572 30.522 30.300 -0.584 0.000 0.987 208 R HN 0.648 nan 8.270 nan 0.000 0.452 209 L N 4.028 125.091 121.223 -0.266 0.000 2.276 209 L HA 0.241 4.583 4.340 0.003 0.000 0.286 209 L C 0.150 176.908 176.870 -0.186 0.000 1.024 209 L CA -0.399 54.345 54.840 -0.160 0.000 0.826 209 L CB 0.788 42.807 42.059 -0.066 0.000 1.211 209 L HN 0.651 nan 8.230 nan 0.000 0.422 210 Y N 3.791 124.121 120.300 0.049 0.000 2.420 210 Y HA 0.282 4.834 4.550 0.002 0.000 0.292 210 Y C 1.487 177.454 175.900 0.112 0.000 1.119 210 Y CA 0.680 58.816 58.100 0.059 0.000 1.229 210 Y CB 0.405 38.881 38.460 0.026 0.000 1.026 210 Y HN 0.658 nan 8.280 nan 0.000 0.554 211 G N -1.237 107.728 108.800 0.276 0.000 2.341 211 G HA2 0.280 4.242 3.960 0.003 0.000 0.293 211 G HA3 0.280 4.242 3.960 0.003 0.000 0.293 211 G C -1.965 173.194 174.900 0.431 0.000 1.298 211 G CA -0.596 44.710 45.100 0.343 0.000 0.868 211 G HN 0.168 nan 8.290 nan 0.000 0.540 212 Y N -1.323 119.127 120.300 0.249 0.000 2.644 212 Y HA 0.874 5.426 4.550 0.002 0.000 0.338 212 Y C -0.895 175.259 175.900 0.423 0.000 1.119 212 Y CA -1.727 56.516 58.100 0.237 0.000 1.060 212 Y CB 2.047 40.554 38.460 0.079 0.000 1.294 212 Y HN 1.368 nan 8.280 nan 0.000 0.472 213 F N -0.514 119.492 119.950 0.094 0.000 2.686 213 F HA 0.768 5.296 4.527 0.003 0.000 0.311 213 F C -1.511 174.382 175.800 0.156 0.000 1.128 213 F CA -1.134 56.870 58.000 0.006 0.000 0.946 213 F CB 1.459 40.532 39.000 0.120 0.000 1.336 213 F HN 0.867 nan 8.300 nan 0.000 0.457 214 H N -1.355 117.825 119.070 0.183 0.000 2.946 214 H HA 0.799 5.356 4.556 0.001 0.000 0.365 214 H C -1.571 173.919 175.328 0.269 0.000 1.197 214 H CA -0.635 55.496 56.048 0.137 0.000 1.131 214 H CB 2.001 31.763 29.762 0.001 0.000 1.849 214 H HN 0.700 nan 8.280 nan 0.000 0.555 215 D N 0.797 121.417 120.400 0.367 0.000 2.602 215 D HA 0.374 5.015 4.640 0.003 0.000 0.228 215 D C 1.483 177.961 176.300 0.297 0.000 1.202 215 D CA -0.288 53.887 54.000 0.292 0.000 1.084 215 D CB -0.284 40.700 40.800 0.307 0.000 1.204 215 D HN 0.638 nan 8.370 nan 0.000 0.629 216 A N -0.866 122.080 122.820 0.209 0.000 1.898 216 A HA -0.020 4.302 4.320 0.003 0.000 0.216 216 A C 1.968 179.637 177.584 0.141 0.000 1.181 216 A CA 3.173 55.306 52.037 0.160 0.000 0.620 216 A CB -1.187 17.887 19.000 0.123 0.000 0.819 216 A HN 0.706 nan 8.150 nan 0.000 0.442 217 T N -4.319 110.326 114.554 0.152 0.000 2.964 217 T HA 0.349 4.701 4.350 0.003 0.000 0.249 217 T C 0.777 175.568 174.700 0.152 0.000 1.000 217 T CA -0.310 61.882 62.100 0.153 0.000 0.992 217 T CB 0.167 69.143 68.868 0.180 0.000 1.087 217 T HN 0.346 nan 8.240 nan 0.000 0.489 218 R N 0.658 121.189 120.500 0.053 0.000 2.711 218 R HA 0.769 5.111 4.340 0.003 0.000 0.284 218 R C -1.557 174.512 176.300 -0.384 0.000 0.968 218 R CA -0.837 55.112 56.100 -0.251 0.000 0.924 218 R CB 2.599 32.593 30.300 -0.511 0.000 1.162 218 R HN 0.033 nan 8.270 nan 0.000 0.465 219 V N 2.709 122.318 119.914 -0.507 0.000 2.459 219 V HA 0.381 4.503 4.120 0.003 0.000 0.295 219 V C -1.147 174.569 176.094 -0.630 0.000 1.029 219 V CA -0.812 61.262 62.300 -0.378 0.000 0.874 219 V CB 1.174 32.920 31.823 -0.128 0.000 0.985 219 V HN 0.595 nan 8.190 nan 0.000 0.438 220 Y N 4.413 124.459 120.300 -0.424 0.000 2.328 220 Y HA 0.611 5.163 4.550 0.002 0.000 0.336 220 Y C -0.057 175.601 175.900 -0.404 0.000 0.960 220 Y CA -0.707 57.041 58.100 -0.586 0.000 1.134 220 Y CB 1.464 39.209 38.460 -1.191 0.000 1.166 220 Y HN 0.429 nan 8.280 nan 0.000 0.464 221 L N 5.245 126.429 121.223 -0.065 0.000 2.276 221 L HA 0.442 4.784 4.340 0.003 0.000 0.286 221 L C -0.386 176.499 176.870 0.025 0.000 1.061 221 L CA -0.476 54.379 54.840 0.024 0.000 0.807 221 L CB 0.850 42.907 42.059 -0.003 0.000 1.177 221 L HN 0.576 nan 8.230 nan 0.000 0.429 222 I N 5.237 125.861 120.570 0.090 0.000 2.322 222 I HA 0.246 4.418 4.170 0.003 0.000 0.292 222 I C -0.237 175.996 176.117 0.193 0.000 1.060 222 I CA 0.167 61.508 61.300 0.068 0.000 1.309 222 I CB 0.392 38.411 38.000 0.032 0.000 1.415 222 I HN 0.404 nan 8.210 nan 0.000 0.492 223 L N 5.692 127.027 121.223 0.187 0.000 2.341 223 L HA 0.437 4.778 4.340 0.003 0.000 0.267 223 L C 0.265 177.346 176.870 0.352 0.000 1.009 223 L CA -0.791 54.179 54.840 0.218 0.000 0.819 223 L CB 1.916 44.050 42.059 0.125 0.000 1.323 223 L HN 0.512 nan 8.230 nan 0.000 0.425 224 E N 1.313 121.706 120.200 0.323 0.000 2.376 224 E HA -0.044 4.308 4.350 0.003 0.000 0.266 224 E C -1.339 175.436 176.600 0.292 0.000 1.009 224 E CA -0.142 56.493 56.400 0.391 0.000 0.902 224 E CB 0.607 30.436 29.700 0.215 0.000 0.972 224 E HN 0.454 nan 8.360 nan 0.000 0.439 225 Y N 3.248 123.647 120.300 0.164 0.000 2.402 225 Y HA 0.356 4.908 4.550 0.003 0.000 0.333 225 Y C -0.672 175.264 175.900 0.060 0.000 1.076 225 Y CA -0.673 57.476 58.100 0.083 0.000 1.299 225 Y CB 0.761 39.246 38.460 0.042 0.000 1.197 225 Y HN 0.514 nan 8.280 nan 0.000 0.517 226 A N 8.718 131.321 122.820 -0.362 0.000 2.322 226 A HA 0.415 4.737 4.320 0.003 0.000 0.327 226 A C -2.264 174.895 177.584 -0.707 0.000 1.394 226 A CA -1.757 50.021 52.037 -0.431 0.000 0.921 226 A CB 0.467 19.372 19.000 -0.159 0.000 1.153 226 A HN 0.750 nan 8.150 nan 0.000 0.523 227 P HA -0.050 nan 4.420 nan 0.000 0.221 227 P C 0.642 177.817 177.300 -0.209 0.000 1.150 227 P CA 0.731 63.437 63.100 -0.657 0.000 0.800 227 P CB 0.232 31.708 31.700 -0.374 0.000 0.787 228 L N -1.551 119.572 121.223 -0.166 0.000 2.685 228 L HA 0.379 4.721 4.340 0.003 0.000 0.233 228 L C 1.299 178.143 176.870 -0.043 0.000 1.173 228 L CA 0.342 55.139 54.840 -0.072 0.000 0.961 228 L CB -0.986 41.037 42.059 -0.059 0.000 1.217 228 L HN 0.043 nan 8.230 nan 0.000 0.478 229 G N -0.289 108.481 108.800 -0.050 0.000 2.645 229 G HA2 -0.295 3.667 3.960 0.003 0.000 0.246 229 G HA3 -0.295 3.667 3.960 0.003 0.000 0.246 229 G C 0.150 175.050 174.900 -0.000 0.000 1.322 229 G CA -0.171 44.927 45.100 -0.003 0.000 0.898 229 G HN 0.406 nan 8.290 nan 0.000 0.573 230 T N -2.227 112.351 114.554 0.039 0.000 2.904 230 T HA 0.514 4.866 4.350 0.003 0.000 0.290 230 T C 1.582 176.323 174.700 0.069 0.000 1.018 230 T CA 0.215 62.349 62.100 0.057 0.000 1.075 230 T CB 1.667 70.601 68.868 0.110 0.000 0.986 230 T HN 1.314 nan 8.240 nan 0.000 0.523 231 V N 2.019 121.958 119.914 0.041 0.000 2.626 231 V HA -0.090 4.031 4.120 0.003 0.000 0.252 231 V C 2.000 178.210 176.094 0.192 0.000 1.067 231 V CA 1.577 63.903 62.300 0.044 0.000 1.081 231 V CB -1.464 30.317 31.823 -0.071 0.000 0.686 231 V HN 0.956 nan 8.190 nan 0.000 0.468 232 Y N 1.544 121.889 120.300 0.075 0.000 2.165 232 Y HA -0.296 4.256 4.550 0.004 0.000 0.286 232 Y C 2.714 178.661 175.900 0.078 0.000 1.155 232 Y CA 2.302 60.451 58.100 0.081 0.000 1.164 232 Y CB -0.082 38.406 38.460 0.047 0.000 0.978 232 Y HN 0.128 nan 8.280 nan 0.000 0.513 233 R N 0.864 121.492 120.500 0.213 0.000 2.075 233 R HA -0.149 4.193 4.340 0.003 0.000 0.232 233 R C 2.165 178.502 176.300 0.061 0.000 1.126 233 R CA 1.864 58.032 56.100 0.114 0.000 0.963 233 R CB -0.623 29.763 30.300 0.143 0.000 0.858 233 R HN 0.471 nan 8.270 nan 0.000 0.435 234 E N -0.316 119.952 120.200 0.113 0.000 2.110 234 E HA -0.165 4.186 4.350 0.003 0.000 0.193 234 E C 1.664 178.419 176.600 0.257 0.000 0.988 234 E CA 1.242 57.748 56.400 0.178 0.000 0.804 234 E CB -0.339 29.468 29.700 0.179 0.000 0.745 234 E HN 0.298 nan 8.360 nan 0.000 0.458 235 L N 0.530 121.851 121.223 0.164 0.000 2.156 235 L HA -0.076 4.266 4.340 0.003 0.000 0.208 235 L C 2.094 178.863 176.870 -0.168 0.000 1.095 235 L CA 1.672 56.428 54.840 -0.139 0.000 0.770 235 L CB -0.330 41.595 42.059 -0.223 0.000 0.914 235 L HN 0.182 nan 8.230 nan 0.000 0.439 236 Q N -1.183 118.514 119.800 -0.172 0.000 2.119 236 Q HA -0.215 4.126 4.340 0.003 0.000 0.201 236 Q C 2.394 178.356 176.000 -0.064 0.000 0.972 236 Q CA 1.658 57.367 55.803 -0.156 0.000 0.847 236 Q CB -0.020 28.604 28.738 -0.190 0.000 0.903 236 Q HN 0.344 nan 8.270 nan 0.000 0.433 237 K N 0.609 120.999 120.400 -0.015 0.000 2.057 237 K HA -0.033 4.288 4.320 0.003 0.000 0.206 237 K C 1.721 178.334 176.600 0.022 0.000 1.050 237 K CA 0.841 57.138 56.287 0.016 0.000 0.935 237 K CB -0.255 32.272 32.500 0.044 0.000 0.715 237 K HN 0.296 nan 8.250 nan 0.000 0.439 238 L N -0.025 121.226 121.223 0.047 0.000 2.607 238 L HA 0.225 4.567 4.340 0.003 0.000 0.228 238 L C 1.429 178.288 176.870 -0.019 0.000 1.123 238 L CA 0.506 55.381 54.840 0.059 0.000 0.890 238 L CB 0.187 42.370 42.059 0.206 0.000 1.103 238 L HN 0.299 nan 8.230 nan 0.000 0.468 239 S N 0.093 115.748 115.700 -0.074 0.000 1.706 239 S HA -0.292 4.179 4.470 0.003 0.000 0.229 239 S C 0.615 175.115 174.600 -0.168 0.000 0.861 239 S CA 2.199 60.336 58.200 -0.105 0.000 1.488 239 S CB -0.544 62.613 63.200 -0.071 0.000 1.943 239 S HN 0.730 nan 8.310 nan 0.000 0.533 240 R N -0.209 120.192 120.500 -0.166 0.000 2.710 240 R HA 0.701 5.042 4.340 0.003 0.000 0.270 240 R C -1.609 174.639 176.300 -0.087 0.000 1.021 240 R CA -0.900 55.075 56.100 -0.209 0.000 0.889 240 R CB 0.602 30.861 30.300 -0.069 0.000 1.243 240 R HN 0.127 nan 8.270 nan 0.000 0.464 241 F N 1.002 120.997 119.950 0.075 0.000 2.399 241 F HA 0.257 4.785 4.527 0.003 0.000 0.328 241 F C 0.550 176.387 175.800 0.062 0.000 1.084 241 F CA -1.156 56.866 58.000 0.038 0.000 1.053 241 F CB 0.855 39.858 39.000 0.005 0.000 1.209 241 F HN 0.648 nan 8.300 nan 0.000 0.502 242 D N -0.192 120.343 120.400 0.224 0.000 2.371 242 D HA 0.068 4.710 4.640 0.003 0.000 0.242 242 D C 0.615 177.013 176.300 0.165 0.000 1.218 242 D CA -0.297 53.789 54.000 0.144 0.000 0.945 242 D CB 0.440 41.275 40.800 0.058 0.000 1.137 242 D HN 0.646 nan 8.370 nan 0.000 0.464 243 E N -0.570 119.729 120.200 0.165 0.000 2.204 243 E HA -0.238 4.114 4.350 0.003 0.000 0.195 243 E C 1.702 178.256 176.600 -0.076 0.000 0.990 243 E CA 1.045 57.556 56.400 0.184 0.000 0.821 243 E CB -0.039 29.786 29.700 0.209 0.000 0.750 243 E HN 0.426 nan 8.360 nan 0.000 0.477 244 Q N 0.440 120.179 119.800 -0.102 0.000 2.046 244 Q HA -0.089 4.253 4.340 0.003 0.000 0.200 244 Q C 2.050 177.921 176.000 -0.216 0.000 0.975 244 Q CA 1.206 56.902 55.803 -0.179 0.000 0.836 244 Q CB -0.186 28.465 28.738 -0.146 0.000 0.896 244 Q HN 0.112 nan 8.270 nan 0.000 0.428 245 R N -0.405 119.963 120.500 -0.220 0.000 2.092 245 R HA -0.089 4.253 4.340 0.003 0.000 0.231 245 R C 1.818 177.864 176.300 -0.423 0.000 1.119 245 R CA 1.648 57.482 56.100 -0.444 0.000 0.970 245 R CB -0.119 29.884 30.300 -0.495 0.000 0.864 245 R HN 0.273 nan 8.270 nan 0.000 0.440 246 T N 0.622 115.159 114.554 -0.028 0.000 2.674 246 T HA -0.117 4.235 4.350 0.003 0.000 0.265 246 T C 1.836 176.694 174.700 0.264 0.000 1.039 246 T CA 1.483 63.756 62.100 0.288 0.000 1.150 246 T CB -0.356 68.841 68.868 0.548 0.000 0.864 246 T HN 0.427 nan 8.240 nan 0.000 0.427 247 A N 1.313 124.188 122.820 0.091 0.000 1.978 247 A HA -0.132 4.190 4.320 0.003 0.000 0.220 247 A C 2.518 180.096 177.584 -0.010 0.000 1.170 247 A CA 2.067 54.100 52.037 -0.005 0.000 0.636 247 A CB -1.201 17.550 19.000 -0.416 0.000 0.810 247 A HN 0.518 nan 8.150 nan 0.000 0.448 248 T N -1.197 113.289 114.554 -0.114 0.000 2.777 248 T HA -0.120 4.232 4.350 0.003 0.000 0.266 248 T C 1.747 176.438 174.700 -0.014 0.000 1.040 248 T CA 1.560 63.579 62.100 -0.134 0.000 1.141 248 T CB -0.417 68.281 68.868 -0.283 0.000 0.868 248 T HN 0.500 nan 8.240 nan 0.000 0.444 249 Y N 1.274 121.570 120.300 -0.006 0.000 2.181 249 Y HA -0.010 4.542 4.550 0.004 0.000 0.288 249 Y C 2.429 178.416 175.900 0.143 0.000 1.146 249 Y CA -0.367 57.757 58.100 0.040 0.000 1.164 249 Y CB -0.773 37.680 38.460 -0.011 0.000 0.982 249 Y HN 0.145 nan 8.280 nan 0.000 0.515 250 I N -0.614 120.175 120.570 0.365 0.000 2.226 250 I HA -0.265 3.907 4.170 0.003 0.000 0.245 250 I C 2.146 178.366 176.117 0.171 0.000 1.100 250 I CA 1.568 63.030 61.300 0.270 0.000 1.374 250 I CB -1.716 36.457 38.000 0.288 0.000 1.057 250 I HN 0.193 nan 8.210 nan 0.000 0.413 251 T N 0.799 115.437 114.554 0.140 0.000 2.652 251 T HA -0.205 4.146 4.350 0.003 0.000 0.267 251 T C 1.819 176.578 174.700 0.097 0.000 1.039 251 T CA 1.606 63.764 62.100 0.096 0.000 1.153 251 T CB -0.260 68.642 68.868 0.057 0.000 0.863 251 T HN 0.407 nan 8.240 nan 0.000 0.428 252 E N 0.429 120.697 120.200 0.115 0.000 2.077 252 E HA -0.092 4.260 4.350 0.003 0.000 0.193 252 E C 2.178 178.840 176.600 0.103 0.000 0.989 252 E CA 0.583 57.056 56.400 0.120 0.000 0.800 252 E CB -0.178 29.607 29.700 0.141 0.000 0.746 252 E HN 0.146 nan 8.360 nan 0.000 0.452 253 L N 0.962 122.249 121.223 0.105 0.000 1.994 253 L HA -0.143 4.198 4.340 0.003 0.000 0.208 253 L C 2.331 179.207 176.870 0.010 0.000 1.071 253 L CA 2.078 56.950 54.840 0.053 0.000 0.745 253 L CB -1.347 40.758 42.059 0.077 0.000 0.892 253 L HN 0.067 nan 8.230 nan 0.000 0.431 254 A N -0.150 122.689 122.820 0.032 0.000 1.883 254 A HA -0.249 4.073 4.320 0.003 0.000 0.217 254 A C 2.017 179.590 177.584 -0.018 0.000 1.186 254 A CA 1.864 53.903 52.037 0.003 0.000 0.624 254 A CB -0.651 18.373 19.000 0.039 0.000 0.822 254 A HN 0.573 nan 8.150 nan 0.000 0.444 255 N N 0.471 119.185 118.700 0.023 0.000 2.069 255 N HA -0.160 4.582 4.740 0.003 0.000 0.191 255 N C 1.929 177.354 175.510 -0.141 0.000 1.031 255 N CA 1.739 54.809 53.050 0.033 0.000 0.852 255 N CB -0.656 37.923 38.487 0.153 0.000 1.018 255 N HN 0.488 nan 8.380 nan 0.000 0.423 256 A N 1.302 124.006 122.820 -0.194 0.000 1.902 256 A HA -0.047 4.275 4.320 0.003 0.000 0.217 256 A C 2.430 179.926 177.584 -0.147 0.000 1.181 256 A CA 0.934 52.765 52.037 -0.344 0.000 0.623 256 A CB -0.671 18.262 19.000 -0.112 0.000 0.818 256 A HN 0.209 nan 8.150 nan 0.000 0.443 257 L N -1.062 120.083 121.223 -0.130 0.000 2.109 257 L HA -0.108 4.234 4.340 0.003 0.000 0.207 257 L C 2.862 179.536 176.870 -0.327 0.000 1.086 257 L CA 1.317 56.026 54.840 -0.220 0.000 0.760 257 L CB -0.460 41.419 42.059 -0.300 0.000 0.910 257 L HN 0.471 nan 8.230 nan 0.000 0.437 258 S N -0.746 114.838 115.700 -0.193 0.000 2.383 258 S HA -0.261 4.211 4.470 0.003 0.000 0.229 258 S C 2.026 176.645 174.600 0.031 0.000 1.030 258 S CA 1.283 59.434 58.200 -0.083 0.000 1.002 258 S CB -0.295 62.903 63.200 -0.004 0.000 0.829 258 S HN 0.484 nan 8.310 nan 0.000 0.467 259 Y N 1.032 121.272 120.300 -0.101 0.000 2.200 259 Y HA -0.095 4.456 4.550 0.003 0.000 0.290 259 Y C 2.550 178.465 175.900 0.026 0.000 1.137 259 Y CA 1.328 59.404 58.100 -0.040 0.000 1.163 259 Y CB -0.846 37.528 38.460 -0.143 0.000 0.988 259 Y HN 0.371 nan 8.280 nan 0.000 0.518 260 C N -0.101 119.221 119.300 0.036 0.000 2.440 260 C HA -0.166 4.295 4.460 0.003 0.000 0.278 260 C C 2.539 177.621 174.990 0.154 0.000 1.295 260 C CA 1.479 60.548 59.018 0.085 0.000 1.738 260 C CB -1.426 26.487 27.740 0.289 0.000 1.987 260 C HN 0.634 nan 8.230 nan 0.000 0.492 261 H N 0.382 119.450 119.070 -0.004 0.000 2.462 261 H HA -0.083 4.475 4.556 0.003 0.000 0.292 261 H C 2.425 177.743 175.328 -0.018 0.000 1.049 261 H CA 1.324 57.377 56.048 0.008 0.000 1.334 261 H CB 0.074 29.856 29.762 0.035 0.000 1.404 261 H HN 0.603 nan 8.280 nan 0.000 0.544 262 S N 0.800 116.542 115.700 0.070 0.000 2.414 262 S HA -0.034 4.437 4.470 0.003 0.000 0.227 262 S C 1.572 176.139 174.600 -0.054 0.000 1.022 262 S CA 0.505 58.708 58.200 0.005 0.000 0.958 262 S CB 0.102 63.299 63.200 -0.006 0.000 0.797 262 S HN 0.159 nan 8.310 nan 0.000 0.493 263 K N 1.384 121.707 120.400 -0.129 0.000 2.551 263 K HA 0.234 4.556 4.320 0.003 0.000 0.204 263 K C 0.042 176.628 176.600 -0.025 0.000 1.033 263 K CA -0.225 55.986 56.287 -0.125 0.000 1.187 263 K CB -0.347 32.004 32.500 -0.248 0.000 0.900 263 K HN 0.424 nan 8.250 nan 0.000 0.499 264 R N 1.004 121.508 120.500 0.007 0.000 2.747 264 R HA -0.184 4.158 4.340 0.003 0.000 0.236 264 R C -1.145 175.181 176.300 0.042 0.000 0.819 264 R CA 0.183 56.305 56.100 0.036 0.000 0.575 264 R CB -1.304 29.024 30.300 0.048 0.000 1.219 264 R HN -0.103 nan 8.270 nan 0.000 0.518 265 V N 4.870 124.787 119.914 0.004 0.000 2.487 265 V HA 0.450 4.572 4.120 0.003 0.000 0.298 265 V C 0.361 176.491 176.094 0.061 0.000 1.028 265 V CA -0.729 61.546 62.300 -0.041 0.000 0.860 265 V CB 1.969 33.782 31.823 -0.018 0.000 0.991 265 V HN 0.260 nan 8.190 nan 0.000 0.427 266 I N 3.367 123.946 120.570 0.015 0.000 2.359 266 I HA 0.418 4.590 4.170 0.003 0.000 0.294 266 I C 1.291 177.503 176.117 0.159 0.000 0.987 266 I CA -0.607 60.737 61.300 0.073 0.000 1.225 266 I CB 1.279 39.288 38.000 0.015 0.000 1.366 266 I HN 0.694 nan 8.210 nan 0.000 0.466 267 H N 6.472 125.615 119.070 0.122 0.000 2.343 267 H HA 0.030 4.588 4.556 0.003 0.000 0.303 267 H C 1.015 176.361 175.328 0.030 0.000 1.068 267 H CA 1.600 57.663 56.048 0.024 0.000 1.359 267 H CB 0.454 30.162 29.762 -0.090 0.000 1.402 267 H HN 0.645 nan 8.280 nan 0.000 0.515 268 R N -0.810 119.783 120.500 0.155 0.000 3.943 268 R HA -0.197 4.144 4.340 0.003 0.000 0.459 268 R C -0.182 176.156 176.300 0.064 0.000 0.939 268 R CA 1.458 57.604 56.100 0.076 0.000 1.515 268 R CB -1.491 28.837 30.300 0.047 0.000 2.164 268 R HN 0.318 nan 8.270 nan 0.000 0.516 269 D N 0.409 120.918 120.400 0.181 0.000 2.804 269 D HA 0.208 4.850 4.640 0.003 0.000 0.308 269 D C -0.303 176.102 176.300 0.174 0.000 1.371 269 D CA -0.256 53.813 54.000 0.116 0.000 0.823 269 D CB 0.326 41.154 40.800 0.047 0.000 1.126 269 D HN 0.066 nan 8.370 nan 0.000 0.467 270 I N 2.738 123.366 120.570 0.098 0.000 2.581 270 I HA 0.111 4.282 4.170 0.003 0.000 0.285 270 I C 0.598 176.534 176.117 -0.302 0.000 1.129 270 I CA 0.502 61.718 61.300 -0.141 0.000 1.397 270 I CB -0.452 37.476 38.000 -0.120 0.000 1.399 270 I HN 0.176 nan 8.210 nan 0.000 0.537 271 K N 6.310 126.472 120.400 -0.396 0.000 2.587 271 K HA 0.431 4.753 4.320 0.003 0.000 0.276 271 K C -2.969 173.430 176.600 -0.334 0.000 0.956 271 K CA -1.426 54.429 56.287 -0.721 0.000 0.857 271 K CB 1.393 33.337 32.500 -0.926 0.000 1.431 271 K HN -0.121 nan 8.250 nan 0.000 0.420 272 P HA -0.286 nan 4.420 nan 0.000 0.218 272 P C 0.801 178.157 177.300 0.093 0.000 1.154 272 P CA 1.719 64.873 63.100 0.089 0.000 0.872 272 P CB 0.098 31.959 31.700 0.269 0.000 0.790 273 E N -0.925 119.286 120.200 0.018 0.000 2.418 273 E HA -0.109 4.243 4.350 0.003 0.000 0.197 273 E C 0.683 177.253 176.600 -0.050 0.000 1.026 273 E CA 0.879 57.245 56.400 -0.056 0.000 0.862 273 E CB -1.168 28.389 29.700 -0.238 0.000 0.799 273 E HN 0.458 nan 8.360 nan 0.000 0.518 274 N N 0.503 119.166 118.700 -0.061 0.000 2.251 274 N HA 0.214 4.956 4.740 0.003 0.000 0.217 274 N C -0.634 174.831 175.510 -0.074 0.000 1.124 274 N CA -0.164 52.858 53.050 -0.047 0.000 0.843 274 N CB 0.483 38.959 38.487 -0.018 0.000 1.024 274 N HN 0.008 nan 8.380 nan 0.000 0.501 275 L N 1.579 122.768 121.223 -0.057 0.000 2.356 275 L HA 0.556 4.897 4.340 0.003 0.000 0.277 275 L C -0.678 176.159 176.870 -0.056 0.000 0.996 275 L CA -0.626 54.173 54.840 -0.069 0.000 0.822 275 L CB 1.732 43.749 42.059 -0.071 0.000 1.256 275 L HN -0.125 nan 8.230 nan 0.000 0.413 276 L N 3.523 124.712 121.223 -0.057 0.000 2.286 276 L HA 0.664 5.006 4.340 0.003 0.000 0.265 276 L C -0.744 176.081 176.870 -0.074 0.000 1.012 276 L CA -0.858 53.950 54.840 -0.052 0.000 0.818 276 L CB 2.204 44.245 42.059 -0.030 0.000 1.337 276 L HN 0.424 nan 8.230 nan 0.000 0.438 277 L N 0.522 121.701 121.223 -0.074 0.000 2.349 277 L HA 0.575 4.917 4.340 0.003 0.000 0.278 277 L C 0.444 177.263 176.870 -0.085 0.000 0.996 277 L CA -0.506 54.294 54.840 -0.066 0.000 0.825 277 L CB 1.663 43.689 42.059 -0.055 0.000 1.243 277 L HN 0.672 nan 8.230 nan 0.000 0.412 278 G N 0.230 108.992 108.800 -0.064 0.000 2.621 278 G HA2 0.145 4.107 3.960 0.003 0.000 0.271 278 G HA3 0.145 4.107 3.960 0.003 0.000 0.271 278 G C 0.964 175.814 174.900 -0.085 0.000 1.236 278 G CA 0.157 45.207 45.100 -0.082 0.000 0.958 278 G HN 0.629 nan 8.290 nan 0.000 0.512 279 S N -0.465 115.183 115.700 -0.086 0.000 2.380 279 S HA -0.202 4.270 4.470 0.003 0.000 0.229 279 S C 1.840 176.413 174.600 -0.045 0.000 1.043 279 S CA 2.028 60.188 58.200 -0.066 0.000 1.038 279 S CB -0.319 62.854 63.200 -0.045 0.000 0.872 279 S HN 0.517 nan 8.310 nan 0.000 0.456 280 N N 0.493 119.171 118.700 -0.037 0.000 2.313 280 N HA 0.268 5.010 4.740 0.003 0.000 0.207 280 N C 0.821 176.310 175.510 -0.035 0.000 1.141 280 N CA 0.755 53.785 53.050 -0.033 0.000 0.830 280 N CB 0.199 38.669 38.487 -0.029 0.000 1.008 280 N HN 0.535 nan 8.380 nan 0.000 0.481 281 G N 0.665 109.445 108.800 -0.033 0.000 2.153 281 G HA2 -0.292 3.670 3.960 0.003 0.000 0.252 281 G HA3 -0.292 3.670 3.960 0.003 0.000 0.252 281 G C -0.159 174.754 174.900 0.022 0.000 0.994 281 G CA 0.253 45.341 45.100 -0.019 0.000 0.698 281 G HN 0.507 nan 8.290 nan 0.000 0.521 282 E N 0.299 120.508 120.200 0.015 0.000 2.331 282 E HA 0.426 4.778 4.350 0.003 0.000 0.272 282 E C 0.450 177.086 176.600 0.060 0.000 1.036 282 E CA -0.928 55.499 56.400 0.045 0.000 0.864 282 E CB 1.838 31.549 29.700 0.019 0.000 1.035 282 E HN 0.505 nan 8.360 nan 0.000 0.408 283 L N 2.266 123.555 121.223 0.109 0.000 2.410 283 L HA 0.166 4.508 4.340 0.003 0.000 0.273 283 L C -0.352 176.531 176.870 0.022 0.000 1.152 283 L CA 0.164 55.019 54.840 0.025 0.000 0.855 283 L CB 0.276 42.358 42.059 0.039 0.000 1.129 283 L HN 0.474 nan 8.230 nan 0.000 0.463 284 K N 6.493 126.887 120.400 -0.010 0.000 2.426 284 K HA 0.423 4.745 4.320 0.003 0.000 0.254 284 K C -0.935 175.663 176.600 -0.003 0.000 0.936 284 K CA -0.661 55.636 56.287 0.018 0.000 0.801 284 K CB 2.496 35.009 32.500 0.022 0.000 1.139 284 K HN 0.586 nan 8.250 nan 0.000 0.424 285 I N 2.275 122.852 120.570 0.013 0.000 2.428 285 I HA 0.452 4.623 4.170 0.003 0.000 0.289 285 I C -0.695 175.439 176.117 0.028 0.000 1.019 285 I CA 0.075 61.341 61.300 -0.057 0.000 1.351 285 I CB 0.864 38.777 38.000 -0.145 0.000 1.412 285 I HN 0.815 nan 8.210 nan 0.000 0.513 286 A N 4.890 127.694 122.820 -0.028 0.000 2.530 286 A HA 0.535 4.857 4.320 0.003 0.000 0.288 286 A C -0.692 176.927 177.584 0.059 0.000 1.172 286 A CA -0.385 51.698 52.037 0.077 0.000 0.733 286 A CB 1.088 20.128 19.000 0.067 0.000 1.320 286 A HN 0.772 nan 8.150 nan 0.000 0.419 287 D N -1.437 119.028 120.400 0.108 0.000 4.161 287 D HA -0.140 4.502 4.640 0.003 0.000 0.246 287 D C -0.861 175.361 176.300 -0.130 0.000 1.064 287 D CA 0.652 54.684 54.000 0.053 0.000 1.187 287 D CB -1.110 39.733 40.800 0.071 0.000 0.871 287 D HN 0.441 nan 8.370 nan 0.000 0.413 288 F N 0.476 120.383 119.950 -0.072 0.000 2.668 288 F HA 0.337 4.865 4.527 0.002 0.000 0.297 288 F C 2.220 177.874 175.800 -0.243 0.000 1.124 288 F CA 0.221 58.108 58.000 -0.188 0.000 1.353 288 F CB 0.646 39.592 39.000 -0.091 0.000 0.992 288 F HN 0.371 nan 8.300 nan 0.000 0.524 289 G N -0.532 108.154 108.800 -0.190 0.000 2.448 289 G HA2 -0.252 3.710 3.960 0.003 0.000 0.219 289 G HA3 -0.252 3.710 3.960 0.003 0.000 0.219 289 G C 0.846 175.383 174.900 -0.605 0.000 1.127 289 G CA 0.354 45.178 45.100 -0.461 0.000 0.766 289 G HN 0.519 nan 8.290 nan 0.000 0.552 290 W N 1.169 122.377 121.300 -0.155 0.000 3.239 290 W HA 0.513 5.174 4.660 0.002 0.000 0.368 290 W C 0.579 177.023 176.519 -0.125 0.000 1.154 290 W CA -0.764 56.505 57.345 -0.127 0.000 1.860 290 W CB 0.185 29.575 29.460 -0.118 0.000 1.094 290 W HN -0.101 nan 8.180 nan 0.000 0.643 291 S N 1.063 116.760 115.700 -0.004 0.000 2.565 291 S HA 0.472 4.944 4.470 0.003 0.000 0.274 291 S C 0.140 174.734 174.600 -0.009 0.000 1.309 291 S CA -0.583 57.620 58.200 0.005 0.000 1.043 291 S CB 1.115 64.375 63.200 0.100 0.000 0.939 291 S HN 0.029 nan 8.310 nan 0.000 0.504 292 V N 0.676 120.577 119.914 -0.022 0.000 3.160 292 V HA 0.619 4.741 4.120 0.003 0.000 0.310 292 V C -1.270 174.729 176.094 -0.158 0.000 1.181 292 V CA -1.225 61.048 62.300 -0.044 0.000 1.047 292 V CB 1.161 33.018 31.823 0.057 0.000 1.068 292 V HN 0.856 nan 8.190 nan 0.000 0.441 293 H N 1.204 120.284 119.070 0.016 0.000 2.527 293 H HA 0.768 5.326 4.556 0.003 0.000 0.321 293 H C 0.616 175.926 175.328 -0.031 0.000 1.087 293 H CA 0.655 56.698 56.048 -0.009 0.000 1.337 293 H CB 1.413 31.163 29.762 -0.019 0.000 1.440 293 H HN 1.166 nan 8.280 nan 0.000 0.490 294 A N 5.008 127.857 122.820 0.047 0.000 2.425 294 A HA 0.331 4.653 4.320 0.003 0.000 0.249 294 A C -1.973 175.603 177.584 -0.014 0.000 1.084 294 A CA -1.045 50.982 52.037 -0.017 0.000 0.781 294 A CB -0.180 18.785 19.000 -0.059 0.000 1.019 294 A HN 0.567 nan 8.150 nan 0.000 0.490 295 P HA 0.579 nan 4.420 nan 0.000 0.301 295 P C -0.197 177.022 177.300 -0.135 0.000 1.309 295 P CA -0.462 62.580 63.100 -0.097 0.000 0.782 295 P CB 1.424 33.066 31.700 -0.097 0.000 1.282 304 G N 0.727 109.479 108.800 -0.079 0.000 2.846 304 G HA2 0.531 4.493 3.960 0.003 0.000 0.299 304 G HA3 0.531 4.493 3.960 0.003 0.000 0.299 304 G C -0.296 174.612 174.900 0.013 0.000 1.242 304 G CA 0.700 45.783 45.100 -0.027 0.000 0.800 304 G HN 0.943 nan 8.290 nan 0.000 0.538 305 T N -1.272 113.303 114.554 0.035 0.000 2.748 305 T HA 0.294 4.646 4.350 0.003 0.000 0.304 305 T C 0.977 175.673 174.700 -0.006 0.000 1.041 305 T CA -0.143 61.975 62.100 0.031 0.000 1.033 305 T CB 1.044 69.919 68.868 0.012 0.000 0.995 305 T HN 0.343 nan 8.240 nan 0.000 0.536 306 L N 0.535 121.707 121.223 -0.086 0.000 2.558 306 L HA 0.164 4.506 4.340 0.003 0.000 0.225 306 L C 1.978 178.756 176.870 -0.154 0.000 1.128 306 L CA 0.915 55.659 54.840 -0.159 0.000 0.868 306 L CB -0.886 40.963 42.059 -0.350 0.000 1.006 306 L HN 0.694 nan 8.230 nan 0.000 0.454 307 D N -0.437 119.845 120.400 -0.196 0.000 2.191 307 D HA -0.275 4.367 4.640 0.003 0.000 0.195 307 D C 1.168 177.245 176.300 -0.373 0.000 1.003 307 D CA 1.890 55.669 54.000 -0.370 0.000 0.867 307 D CB -0.017 40.369 40.800 -0.690 0.000 0.926 307 D HN 0.461 nan 8.370 nan 0.000 0.450 308 Y N -0.403 119.918 120.300 0.036 0.000 2.458 308 Y HA 0.289 4.841 4.550 0.003 0.000 0.256 308 Y C 0.706 176.691 175.900 0.141 0.000 1.159 308 Y CA -0.335 57.813 58.100 0.081 0.000 1.261 308 Y CB 0.355 38.824 38.460 0.016 0.000 1.119 308 Y HN -0.211 nan 8.280 nan 0.000 0.524 309 L N 4.005 125.298 121.223 0.116 0.000 2.289 309 L HA 0.372 4.714 4.340 0.003 0.000 0.285 309 L C -2.256 174.395 176.870 -0.365 0.000 1.049 309 L CA -2.198 52.592 54.840 -0.084 0.000 0.804 309 L CB 1.073 43.029 42.059 -0.171 0.000 1.195 309 L HN -0.158 nan 8.230 nan 0.000 0.428 310 P HA 0.177 nan 4.420 nan 0.000 0.274 310 P C -2.369 174.312 177.300 -1.031 0.000 1.246 310 P CA -1.645 60.499 63.100 -1.593 0.000 0.795 310 P CB 0.390 31.372 31.700 -1.195 0.000 1.006 311 P HA -0.202 nan 4.420 nan 0.000 0.216 311 P C 1.581 178.554 177.300 -0.545 0.000 1.150 311 P CA 1.694 64.329 63.100 -0.776 0.000 0.843 311 P CB -0.185 30.983 31.700 -0.887 0.000 0.787 312 E N -0.435 119.455 120.200 -0.517 0.000 2.110 312 E HA -0.168 4.184 4.350 0.003 0.000 0.193 312 E C 1.897 178.359 176.600 -0.229 0.000 0.988 312 E CA 1.308 57.530 56.400 -0.298 0.000 0.804 312 E CB -1.173 28.398 29.700 -0.214 0.000 0.745 312 E HN 0.294 nan 8.360 nan 0.000 0.458 313 M N 0.932 120.331 119.600 -0.336 0.000 2.156 313 M HA 0.011 4.493 4.480 0.003 0.000 0.264 313 M C 2.720 178.895 176.300 -0.208 0.000 1.067 313 M CA 1.309 56.413 55.300 -0.326 0.000 1.131 313 M CB -0.423 31.905 32.600 -0.454 0.000 1.368 313 M HN 0.164 nan 8.290 nan 0.000 0.416 314 I N -1.737 118.686 120.570 -0.246 0.000 2.493 314 I HA -0.150 4.021 4.170 0.003 0.000 0.254 314 I C 1.169 177.305 176.117 0.032 0.000 1.160 314 I CA 1.537 62.760 61.300 -0.128 0.000 1.445 314 I CB -0.457 37.373 38.000 -0.283 0.000 1.086 314 I HN 0.217 nan 8.210 nan 0.000 0.433 315 E N 1.449 121.614 120.200 -0.058 0.000 2.476 315 E HA 0.175 4.527 4.350 0.003 0.000 0.191 315 E C 1.312 177.931 176.600 0.031 0.000 1.064 315 E CA 0.405 56.825 56.400 0.033 0.000 0.866 315 E CB 0.206 29.887 29.700 -0.031 0.000 0.952 315 E HN 0.717 nan 8.360 nan 0.000 0.492 316 G N 2.153 110.961 108.800 0.014 0.000 2.225 316 G HA2 -0.350 3.612 3.960 0.003 0.000 0.267 316 G HA3 -0.350 3.612 3.960 0.003 0.000 0.267 316 G C 0.195 175.120 174.900 0.041 0.000 1.024 316 G CA 0.508 45.628 45.100 0.033 0.000 0.784 316 G HN 0.174 nan 8.290 nan 0.000 0.507 317 R N -1.615 118.903 120.500 0.029 0.000 2.527 317 R HA 0.727 5.069 4.340 0.003 0.000 0.243 317 R C 0.788 177.142 176.300 0.092 0.000 1.206 317 R CA -1.020 55.100 56.100 0.033 0.000 1.134 317 R CB 0.315 30.610 30.300 -0.008 0.000 1.347 317 R HN 0.225 nan 8.270 nan 0.000 0.580 318 M N 2.056 121.677 119.600 0.034 0.000 2.233 318 M HA 0.083 4.565 4.480 0.003 0.000 0.350 318 M C -0.681 175.634 176.300 0.025 0.000 1.176 318 M CA 0.675 55.963 55.300 -0.019 0.000 1.150 318 M CB 0.562 33.133 32.600 -0.047 0.000 1.530 318 M HN 0.517 nan 8.290 nan 0.000 0.459 319 H N 0.920 119.960 119.070 -0.051 0.000 3.012 319 H HA 0.642 5.199 4.556 0.003 0.000 0.367 319 H C -1.703 173.597 175.328 -0.047 0.000 1.211 319 H CA -1.012 54.999 56.048 -0.062 0.000 1.139 319 H CB 0.953 30.666 29.762 -0.081 0.000 1.838 319 H HN 0.667 nan 8.280 nan 0.000 0.550 320 D N 0.592 121.019 120.400 0.045 0.000 2.887 320 D HA 0.105 4.747 4.640 0.003 0.000 0.221 320 D C 0.756 177.051 176.300 -0.008 0.000 1.276 320 D CA -0.578 53.413 54.000 -0.014 0.000 1.078 320 D CB 0.314 41.093 40.800 -0.035 0.000 1.217 320 D HN 0.558 nan 8.370 nan 0.000 0.631 321 E N -0.853 119.291 120.200 -0.092 0.000 2.268 321 E HA -0.070 4.282 4.350 0.003 0.000 0.195 321 E C 1.523 178.116 176.600 -0.012 0.000 0.995 321 E CA 0.656 56.912 56.400 -0.240 0.000 0.836 321 E CB 0.001 29.446 29.700 -0.424 0.000 0.763 321 E HN 0.094 nan 8.360 nan 0.000 0.491 322 K N 0.161 120.590 120.400 0.049 0.000 2.504 322 K HA -0.055 4.266 4.320 0.003 0.000 0.195 322 K C 2.153 178.827 176.600 0.124 0.000 1.036 322 K CA 0.836 57.187 56.287 0.106 0.000 0.984 322 K CB -0.581 31.967 32.500 0.079 0.000 0.788 322 K HN 0.348 nan 8.250 nan 0.000 0.488 323 V N -1.059 118.910 119.914 0.093 0.000 2.453 323 V HA -0.164 3.958 4.120 0.003 0.000 0.247 323 V C 1.691 177.882 176.094 0.162 0.000 1.048 323 V CA 1.831 64.178 62.300 0.077 0.000 1.049 323 V CB -0.489 31.329 31.823 -0.009 0.000 0.672 323 V HN 0.214 nan 8.190 nan 0.000 0.457 324 D N 0.611 121.124 120.400 0.188 0.000 2.178 324 D HA -0.076 4.566 4.640 0.003 0.000 0.201 324 D C 2.140 178.545 176.300 0.174 0.000 0.980 324 D CA 1.121 55.243 54.000 0.204 0.000 0.842 324 D CB -0.176 40.812 40.800 0.314 0.000 0.948 324 D HN 0.336 nan 8.370 nan 0.000 0.472 325 L N 0.076 121.418 121.223 0.198 0.000 2.093 325 L HA -0.116 4.226 4.340 0.003 0.000 0.208 325 L C 2.208 179.172 176.870 0.157 0.000 1.085 325 L CA 1.018 55.951 54.840 0.155 0.000 0.755 325 L CB -1.058 41.098 42.059 0.161 0.000 0.904 325 L HN 0.353 nan 8.230 nan 0.000 0.435 326 W N 0.721 122.028 121.300 0.011 0.000 2.379 326 W HA -0.177 4.484 4.660 0.003 0.000 0.307 326 W C 2.303 178.814 176.519 -0.013 0.000 1.200 326 W CA 1.518 58.854 57.345 -0.015 0.000 1.297 326 W CB -0.275 29.158 29.460 -0.044 0.000 1.140 326 W HN 0.106 nan 8.180 nan 0.000 0.507 327 S N 1.509 117.364 115.700 0.259 0.000 2.399 327 S HA -0.223 4.248 4.470 0.003 0.000 0.231 327 S C 1.730 176.326 174.600 -0.007 0.000 1.022 327 S CA 1.466 59.757 58.200 0.151 0.000 0.983 327 S CB -0.683 62.615 63.200 0.164 0.000 0.803 327 S HN 0.269 nan 8.310 nan 0.000 0.480 328 L N 1.896 123.109 121.223 -0.016 0.000 2.093 328 L HA 0.048 4.390 4.340 0.003 0.000 0.208 328 L C 2.225 179.024 176.870 -0.118 0.000 1.085 328 L CA 1.700 56.507 54.840 -0.056 0.000 0.755 328 L CB -1.072 40.982 42.059 -0.008 0.000 0.904 328 L HN 0.305 nan 8.230 nan 0.000 0.435 329 G N -1.315 107.380 108.800 -0.175 0.000 2.408 329 G HA2 -0.165 3.797 3.960 0.003 0.000 0.217 329 G HA3 -0.165 3.797 3.960 0.003 0.000 0.217 329 G C 1.470 176.167 174.900 -0.338 0.000 1.150 329 G CA 0.957 45.896 45.100 -0.268 0.000 0.776 329 G HN 0.315 nan 8.290 nan 0.000 0.542 330 V N 0.836 120.523 119.914 -0.379 0.000 2.358 330 V HA -0.095 4.026 4.120 0.003 0.000 0.246 330 V C 2.840 178.820 176.094 -0.190 0.000 1.047 330 V CA 1.188 63.291 62.300 -0.327 0.000 1.035 330 V CB -0.499 31.218 31.823 -0.176 0.000 0.658 330 V HN 0.313 nan 8.190 nan 0.000 0.452 331 L N -0.469 120.627 121.223 -0.212 0.000 1.989 331 L HA -0.293 4.048 4.340 0.003 0.000 0.211 331 L C 2.728 179.212 176.870 -0.643 0.000 1.071 331 L CA 2.195 56.734 54.840 -0.502 0.000 0.749 331 L CB -0.596 41.144 42.059 -0.530 0.000 0.890 331 L HN 0.520 nan 8.230 nan 0.000 0.431 332 C N -1.028 118.091 119.300 -0.302 0.000 2.413 332 C HA -0.267 4.195 4.460 0.003 0.000 0.277 332 C C 2.780 177.759 174.990 -0.019 0.000 1.265 332 C CA 0.907 59.882 59.018 -0.072 0.000 1.752 332 C CB -0.802 26.922 27.740 -0.028 0.000 1.998 332 C HN 0.589 nan 8.230 nan 0.000 0.489 333 Y N 1.391 121.569 120.300 -0.203 0.000 2.133 333 Y HA -0.126 4.426 4.550 0.003 0.000 0.287 333 Y C 2.486 178.314 175.900 -0.119 0.000 1.134 333 Y CA 2.432 60.425 58.100 -0.178 0.000 1.133 333 Y CB -0.680 37.565 38.460 -0.358 0.000 0.987 333 Y HN 0.455 nan 8.280 nan 0.000 0.502 334 E N -0.757 119.503 120.200 0.100 0.000 2.110 334 E HA -0.183 4.168 4.350 0.003 0.000 0.193 334 E C 1.980 178.640 176.600 0.101 0.000 0.988 334 E CA 1.164 57.613 56.400 0.082 0.000 0.804 334 E CB -0.270 29.462 29.700 0.052 0.000 0.745 334 E HN 0.422 nan 8.360 nan 0.000 0.458 335 F N 0.817 120.789 119.950 0.037 0.000 2.095 335 F HA -0.170 4.359 4.527 0.003 0.000 0.298 335 F C 2.189 177.986 175.800 -0.007 0.000 1.104 335 F CA 0.966 58.979 58.000 0.023 0.000 1.232 335 F CB -0.831 38.367 39.000 0.330 0.000 0.987 335 F HN 0.087 nan 8.300 nan 0.000 0.475 336 L N -1.329 120.038 121.223 0.240 0.000 2.131 336 L HA -0.108 4.233 4.340 0.003 0.000 0.206 336 L C 2.216 179.182 176.870 0.159 0.000 1.087 336 L CA 0.494 55.446 54.840 0.186 0.000 0.767 336 L CB -0.544 41.587 42.059 0.121 0.000 0.917 336 L HN -0.085 nan 8.230 nan 0.000 0.441 337 V N -0.913 118.996 119.914 -0.010 0.000 2.500 337 V HA 0.184 4.305 4.120 0.003 0.000 0.243 337 V C 1.701 177.840 176.094 0.076 0.000 1.039 337 V CA 1.388 63.700 62.300 0.020 0.000 1.053 337 V CB 0.017 31.627 31.823 -0.355 0.000 0.695 337 V HN 0.638 nan 8.190 nan 0.000 0.463 338 G N 0.421 109.228 108.800 0.013 0.000 2.211 338 G HA2 -0.183 3.779 3.960 0.003 0.000 0.201 338 G HA3 -0.183 3.779 3.960 0.003 0.000 0.201 338 G C 0.106 175.008 174.900 0.003 0.000 0.997 338 G CA 0.139 45.226 45.100 -0.022 0.000 0.652 338 G HN 0.618 nan 8.290 nan 0.000 0.500 339 M N -1.126 118.505 119.600 0.052 0.000 2.520 339 M HA 0.728 5.210 4.480 0.003 0.000 0.283 339 M C -3.201 173.154 176.300 0.092 0.000 1.237 339 M CA -2.380 52.953 55.300 0.056 0.000 0.885 339 M CB 2.471 35.098 32.600 0.044 0.000 1.727 339 M HN -0.084 nan 8.290 nan 0.000 0.468 340 P HA 0.218 nan 4.420 nan 0.000 0.271 340 P C -2.255 174.776 177.300 -0.447 0.000 1.218 340 P CA -0.955 62.018 63.100 -0.212 0.000 0.780 340 P CB 0.033 31.520 31.700 -0.356 0.000 0.901 341 P HA -0.076 nan 4.420 nan 0.000 0.220 341 P C 0.461 177.093 177.300 -1.113 0.000 1.148 341 P CA 1.522 63.612 63.100 -1.684 0.000 0.803 341 P CB -0.139 29.954 31.700 -2.679 0.000 0.782 342 F N -0.701 118.997 119.950 -0.420 0.000 2.668 342 F HA 0.286 4.814 4.527 0.003 0.000 0.301 342 F C 1.083 176.768 175.800 -0.192 0.000 1.106 342 F CA -1.027 56.822 58.000 -0.252 0.000 1.289 342 F CB -0.387 38.480 39.000 -0.221 0.000 1.006 342 F HN -0.183 nan 8.300 nan 0.000 0.535 343 E N 2.241 122.384 120.200 -0.095 0.000 2.465 343 E HA 0.376 4.728 4.350 0.003 0.000 0.260 343 E C -0.264 176.332 176.600 -0.006 0.000 0.980 343 E CA 0.238 56.602 56.400 -0.059 0.000 0.927 343 E CB 0.859 30.521 29.700 -0.064 0.000 0.934 343 E HN 0.329 nan 8.360 nan 0.000 0.459 344 A N 3.527 126.354 122.820 0.012 0.000 2.609 344 A HA 0.246 4.568 4.320 0.003 0.000 0.291 344 A C -0.221 177.411 177.584 0.078 0.000 1.096 344 A CA -0.527 51.541 52.037 0.052 0.000 0.684 344 A CB 1.026 20.056 19.000 0.050 0.000 1.282 344 A HN 0.834 nan 8.150 nan 0.000 0.412 345 H N 0.300 119.383 119.070 0.021 0.000 2.470 345 H HA 0.114 4.672 4.556 0.003 0.000 0.289 345 H C 1.082 176.435 175.328 0.041 0.000 1.033 345 H CA 2.253 58.318 56.048 0.027 0.000 1.331 345 H CB 0.275 30.051 29.762 0.023 0.000 1.414 345 H HN 0.752 nan 8.280 nan 0.000 0.545 346 T N -3.444 111.167 114.554 0.096 0.000 2.888 346 T HA 0.060 4.412 4.350 0.003 0.000 0.284 346 T C 0.880 175.641 174.700 0.101 0.000 1.017 346 T CA -0.776 61.374 62.100 0.083 0.000 1.022 346 T CB 1.179 70.112 68.868 0.110 0.000 1.013 346 T HN 0.307 nan 8.240 nan 0.000 0.465 347 Y N 2.183 122.472 120.300 -0.018 0.000 2.165 347 Y HA -0.185 4.367 4.550 0.003 0.000 0.286 347 Y C 2.462 178.380 175.900 0.030 0.000 1.155 347 Y CA 1.664 59.760 58.100 -0.007 0.000 1.164 347 Y CB -0.128 38.314 38.460 -0.029 0.000 0.978 347 Y HN 0.690 nan 8.280 nan 0.000 0.513 348 Q N 0.366 120.322 119.800 0.261 0.000 2.119 348 Q HA -0.101 4.241 4.340 0.003 0.000 0.201 348 Q C 2.512 178.580 176.000 0.113 0.000 0.972 348 Q CA 2.371 58.280 55.803 0.178 0.000 0.847 348 Q CB -0.573 28.239 28.738 0.124 0.000 0.903 348 Q HN 0.713 nan 8.270 nan 0.000 0.433 349 E N 0.039 120.289 120.200 0.083 0.000 2.072 349 E HA -0.150 4.202 4.350 0.003 0.000 0.191 349 E C 2.058 178.679 176.600 0.033 0.000 0.985 349 E CA 1.674 58.111 56.400 0.062 0.000 0.801 349 E CB -1.305 28.432 29.700 0.061 0.000 0.750 349 E HN 0.430 nan 8.360 nan 0.000 0.452 350 T N -0.496 114.056 114.554 -0.005 0.000 2.720 350 T HA -0.134 4.218 4.350 0.003 0.000 0.268 350 T C 1.821 176.439 174.700 -0.137 0.000 1.037 350 T CA 1.294 63.354 62.100 -0.066 0.000 1.144 350 T CB -0.493 68.302 68.868 -0.120 0.000 0.864 350 T HN 0.575 nan 8.240 nan 0.000 0.444 351 Y N 1.783 121.921 120.300 -0.271 0.000 2.181 351 Y HA -0.138 4.414 4.550 0.003 0.000 0.288 351 Y C 2.722 178.522 175.900 -0.167 0.000 1.146 351 Y CA 1.500 59.438 58.100 -0.269 0.000 1.164 351 Y CB -0.119 38.195 38.460 -0.244 0.000 0.982 351 Y HN -0.023 nan 8.280 nan 0.000 0.515 352 R N 0.072 120.615 120.500 0.071 0.000 2.070 352 R HA -0.156 4.185 4.340 0.003 0.000 0.233 352 R C 2.413 178.675 176.300 -0.063 0.000 1.137 352 R CA 1.700 57.817 56.100 0.029 0.000 0.945 352 R CB -0.143 30.196 30.300 0.066 0.000 0.845 352 R HN 0.278 nan 8.270 nan 0.000 0.430 353 R N 0.116 120.589 120.500 -0.045 0.000 2.092 353 R HA -0.080 4.261 4.340 0.003 0.000 0.231 353 R C 2.325 178.529 176.300 -0.161 0.000 1.119 353 R CA 1.308 57.418 56.100 0.015 0.000 0.970 353 R CB -0.338 30.062 30.300 0.167 0.000 0.864 353 R HN 0.347 nan 8.270 nan 0.000 0.440 354 I N 0.199 120.482 120.570 -0.479 0.000 2.202 354 I HA -0.255 3.917 4.170 0.003 0.000 0.242 354 I C 2.673 178.519 176.117 -0.452 0.000 1.091 354 I CA 1.086 61.904 61.300 -0.803 0.000 1.368 354 I CB -0.392 37.141 38.000 -0.779 0.000 1.058 354 I HN 0.112 nan 8.210 nan 0.000 0.410 355 S N 0.913 116.370 115.700 -0.405 0.000 2.374 355 S HA -0.203 4.268 4.470 0.003 0.000 0.227 355 S C 2.112 176.669 174.600 -0.071 0.000 1.037 355 S CA 1.615 59.661 58.200 -0.258 0.000 1.024 355 S CB -0.190 62.834 63.200 -0.295 0.000 0.861 355 S HN 0.361 nan 8.310 nan 0.000 0.456 356 R N -0.116 120.348 120.500 -0.060 0.000 2.276 356 R HA 0.206 4.547 4.340 0.003 0.000 0.196 356 R C 0.421 176.773 176.300 0.086 0.000 0.961 356 R CA 0.590 56.687 56.100 -0.004 0.000 1.024 356 R CB 0.096 30.398 30.300 0.003 0.000 0.940 356 R HN 0.269 nan 8.270 nan 0.000 0.480 357 V N 1.952 121.956 119.914 0.150 0.000 5.961 357 V HA -0.234 3.888 4.120 0.003 0.000 0.311 357 V C -0.137 176.225 176.094 0.447 0.000 0.552 357 V CA 1.312 63.850 62.300 0.396 0.000 0.641 357 V CB -1.798 30.286 31.823 0.436 0.000 0.286 357 V HN 0.477 nan 8.190 nan 0.000 0.939 358 E N 1.679 122.122 120.200 0.405 0.000 1.993 358 E HA 0.594 4.946 4.350 0.003 0.000 0.271 358 E C -0.365 176.403 176.600 0.280 0.000 1.008 358 E CA -0.620 55.917 56.400 0.228 0.000 0.814 358 E CB 0.620 30.395 29.700 0.124 0.000 1.098 358 E HN 0.672 nan 8.360 nan 0.000 0.407 359 F N 0.484 120.377 119.950 -0.096 0.000 2.654 359 F HA 0.598 5.127 4.527 0.003 0.000 0.308 359 F C -1.221 174.374 175.800 -0.341 0.000 1.108 359 F CA -0.911 56.881 58.000 -0.347 0.000 0.957 359 F CB 1.284 39.807 39.000 -0.794 0.000 1.309 359 F HN 0.039 nan 8.300 nan 0.000 0.446 360 T N -0.601 113.769 114.554 -0.307 0.000 2.906 360 T HA 0.713 5.065 4.350 0.003 0.000 0.295 360 T C -1.180 173.406 174.700 -0.190 0.000 1.061 360 T CA -0.670 61.241 62.100 -0.315 0.000 1.000 360 T CB 1.697 70.478 68.868 -0.146 0.000 1.103 360 T HN 0.519 nan 8.240 nan 0.000 0.486 361 F N 2.457 122.409 119.950 0.004 0.000 2.394 361 F HA 0.510 5.039 4.527 0.003 0.000 0.340 361 F C -1.442 174.257 175.800 -0.168 0.000 1.105 361 F CA -1.915 56.049 58.000 -0.059 0.000 1.124 361 F CB 0.683 39.608 39.000 -0.125 0.000 1.145 361 F HN 0.436 nan 8.300 nan 0.000 0.505 362 P HA 0.043 nan 4.420 nan 0.000 0.272 362 P C 0.174 177.300 177.300 -0.290 0.000 1.240 362 P CA -0.263 62.701 63.100 -0.227 0.000 0.791 362 P CB 0.786 32.254 31.700 -0.387 0.000 0.978 363 D N 0.863 121.185 120.400 -0.131 0.000 2.178 363 D HA -0.209 4.433 4.640 0.003 0.000 0.201 363 D C 1.458 177.728 176.300 -0.051 0.000 0.980 363 D CA 1.336 55.304 54.000 -0.053 0.000 0.842 363 D CB -1.004 39.818 40.800 0.036 0.000 0.948 363 D HN 0.524 nan 8.370 nan 0.000 0.472 364 F N 0.570 120.516 119.950 -0.007 0.000 2.748 364 F HA 0.239 4.767 4.527 0.003 0.000 0.299 364 F C 0.605 176.391 175.800 -0.023 0.000 1.154 364 F CA -0.667 57.327 58.000 -0.011 0.000 1.446 364 F CB -0.634 38.362 39.000 -0.006 0.000 1.112 364 F HN -0.305 nan 8.300 nan 0.000 0.584 365 V N 3.083 122.741 119.914 -0.426 0.000 2.479 365 V HA 0.108 4.229 4.120 0.003 0.000 0.281 365 V C 0.947 176.911 176.094 -0.217 0.000 1.031 365 V CA -0.288 61.823 62.300 -0.316 0.000 1.038 365 V CB 0.220 31.788 31.823 -0.424 0.000 0.981 365 V HN 0.501 nan 8.190 nan 0.000 0.478 366 T N 1.978 116.455 114.554 -0.128 0.000 2.813 366 T HA 0.158 4.510 4.350 0.003 0.000 0.297 366 T C 1.016 175.584 174.700 -0.220 0.000 1.036 366 T CA -0.514 61.532 62.100 -0.090 0.000 1.044 366 T CB 0.953 69.862 68.868 0.068 0.000 0.993 366 T HN 0.631 nan 8.240 nan 0.000 0.535 367 E N 1.523 121.637 120.200 -0.144 0.000 2.150 367 E HA -0.038 4.313 4.350 0.003 0.000 0.193 367 E C 2.348 178.844 176.600 -0.173 0.000 0.985 367 E CA 1.398 57.695 56.400 -0.172 0.000 0.814 367 E CB -1.035 28.613 29.700 -0.086 0.000 0.752 367 E HN 0.928 nan 8.360 nan 0.000 0.466 368 G N 1.377 110.127 108.800 -0.084 0.000 2.418 368 G HA2 -0.225 3.737 3.960 0.003 0.000 0.217 368 G HA3 -0.225 3.737 3.960 0.003 0.000 0.217 368 G C 1.750 176.361 174.900 -0.481 0.000 1.158 368 G CA 1.311 46.405 45.100 -0.010 0.000 0.771 368 G HN 0.400 nan 8.290 nan 0.000 0.545 369 A N 0.627 122.833 122.820 -1.024 0.000 1.898 369 A HA 0.071 4.393 4.320 0.003 0.000 0.216 369 A C 2.419 179.557 177.584 -0.744 0.000 1.181 369 A CA 1.511 52.770 52.037 -1.296 0.000 0.620 369 A CB -0.370 17.948 19.000 -1.137 0.000 0.819 369 A HN 0.336 nan 8.150 nan 0.000 0.442 370 R N -0.509 119.562 120.500 -0.716 0.000 2.091 370 R HA -0.191 4.151 4.340 0.003 0.000 0.238 370 R C 1.984 178.043 176.300 -0.402 0.000 1.136 370 R CA 1.760 57.323 56.100 -0.895 0.000 0.959 370 R CB -0.429 29.322 30.300 -0.916 0.000 0.856 370 R HN 0.655 nan 8.270 nan 0.000 0.437 371 D N 0.271 120.520 120.400 -0.251 0.000 2.084 371 D HA -0.169 4.473 4.640 0.003 0.000 0.194 371 D C 1.770 178.036 176.300 -0.056 0.000 0.990 371 D CA 0.869 54.835 54.000 -0.056 0.000 0.826 371 D CB -0.009 40.842 40.800 0.085 0.000 0.971 371 D HN 0.028 nan 8.370 nan 0.000 0.453 372 L N 0.319 121.391 121.223 -0.252 0.000 2.012 372 L HA -0.092 4.250 4.340 0.003 0.000 0.210 372 L C 2.154 178.909 176.870 -0.192 0.000 1.073 372 L CA 1.612 56.201 54.840 -0.419 0.000 0.748 372 L CB -0.533 41.111 42.059 -0.692 0.000 0.891 372 L HN 0.201 nan 8.230 nan 0.000 0.431 373 I N -1.124 119.361 120.570 -0.142 0.000 2.252 373 I HA -0.269 3.903 4.170 0.003 0.000 0.245 373 I C 2.367 178.542 176.117 0.096 0.000 1.102 373 I CA 1.365 62.660 61.300 -0.009 0.000 1.385 373 I CB -0.446 37.663 38.000 0.181 0.000 1.064 373 I HN 0.205 nan 8.210 nan 0.000 0.414 374 S N 0.354 116.190 115.700 0.226 0.000 2.382 374 S HA -0.119 4.353 4.470 0.003 0.000 0.228 374 S C 1.997 176.687 174.600 0.150 0.000 1.027 374 S CA 1.155 59.520 58.200 0.275 0.000 0.991 374 S CB -0.240 63.106 63.200 0.243 0.000 0.823 374 S HN 0.383 nan 8.310 nan 0.000 0.469 375 R N -0.095 120.456 120.500 0.085 0.000 2.240 375 R HA 0.165 4.506 4.340 0.003 0.000 0.203 375 R C 1.364 177.702 176.300 0.064 0.000 1.011 375 R CA 0.349 56.497 56.100 0.079 0.000 1.007 375 R CB -0.089 30.258 30.300 0.078 0.000 0.911 375 R HN 0.240 nan 8.270 nan 0.000 0.468 376 L N 0.059 121.291 121.223 0.015 0.000 2.168 376 L HA 0.074 4.416 4.340 0.003 0.000 0.203 376 L C 0.872 177.724 176.870 -0.030 0.000 1.078 376 L CA 1.249 56.081 54.840 -0.012 0.000 0.780 376 L CB -0.000 42.008 42.059 -0.085 0.000 0.939 376 L HN 0.053 nan 8.230 nan 0.000 0.451 377 L N 1.189 122.334 121.223 -0.130 0.000 2.423 377 L HA 0.159 4.501 4.340 0.003 0.000 0.249 377 L C -0.152 176.833 176.870 0.192 0.000 1.276 377 L CA 0.106 54.772 54.840 -0.291 0.000 1.199 377 L CB -0.502 41.190 42.059 -0.612 0.000 1.407 377 L HN 0.065 nan 8.230 nan 0.000 0.410 378 K N 0.005 120.628 120.400 0.371 0.000 2.345 378 K HA 0.203 4.524 4.320 0.003 0.000 0.255 378 K C 0.688 177.522 176.600 0.389 0.000 0.934 378 K CA -0.799 55.704 56.287 0.359 0.000 0.801 378 K CB 2.145 34.780 32.500 0.225 0.000 1.137 378 K HN 0.203 nan 8.250 nan 0.000 0.424 379 H N 2.382 121.582 119.070 0.217 0.000 2.352 379 H HA -0.138 4.420 4.556 0.003 0.000 0.299 379 H C -0.094 175.235 175.328 0.001 0.000 1.097 379 H CA 1.599 57.676 56.048 0.049 0.000 1.311 379 H CB 0.479 30.249 29.762 0.012 0.000 1.377 379 H HN 0.583 nan 8.280 nan 0.000 0.504 380 N N 0.034 118.844 118.700 0.183 0.000 2.405 380 N HA 0.146 4.887 4.740 0.003 0.000 0.260 380 N C 0.868 176.418 175.510 0.066 0.000 1.152 380 N CA 0.283 53.397 53.050 0.106 0.000 0.948 380 N CB 0.804 39.361 38.487 0.116 0.000 1.111 380 N HN 0.303 nan 8.380 nan 0.000 0.485 381 A N 2.455 125.282 122.820 0.011 0.000 1.972 381 A HA -0.163 4.158 4.320 0.003 0.000 0.219 381 A C 2.138 179.756 177.584 0.056 0.000 1.169 381 A CA 1.752 53.805 52.037 0.026 0.000 0.635 381 A CB -0.641 18.349 19.000 -0.016 0.000 0.810 381 A HN 0.750 nan 8.150 nan 0.000 0.446 382 S N -0.828 114.901 115.700 0.049 0.000 2.481 382 S HA -0.117 4.354 4.470 0.003 0.000 0.231 382 S C 1.644 176.282 174.600 0.064 0.000 0.996 382 S CA 1.050 59.281 58.200 0.052 0.000 0.942 382 S CB -0.319 62.906 63.200 0.041 0.000 0.768 382 S HN 0.691 nan 8.310 nan 0.000 0.520 383 Q N 0.424 120.269 119.800 0.076 0.000 2.424 383 Q HA 0.190 4.532 4.340 0.003 0.000 0.204 383 Q C 0.279 176.336 176.000 0.095 0.000 0.933 383 Q CA 0.073 55.926 55.803 0.083 0.000 0.929 383 Q CB 0.170 28.962 28.738 0.090 0.000 1.037 383 Q HN 0.561 nan 8.270 nan 0.000 0.511 384 R N 0.801 121.365 120.500 0.107 0.000 2.643 384 R HA 0.093 4.435 4.340 0.003 0.000 0.270 384 R C -0.329 176.031 176.300 0.100 0.000 1.061 384 R CA -0.485 55.684 56.100 0.116 0.000 1.107 384 R CB 0.349 30.733 30.300 0.141 0.000 0.999 384 R HN -0.022 nan 8.270 nan 0.000 0.460 385 L N 1.721 123.000 121.223 0.094 0.000 2.506 385 L HA -0.043 4.299 4.340 0.003 0.000 0.281 385 L C 1.116 178.041 176.870 0.092 0.000 1.228 385 L CA 0.881 55.775 54.840 0.090 0.000 0.850 385 L CB 0.259 42.370 42.059 0.086 0.000 1.110 385 L HN 0.790 nan 8.230 nan 0.000 0.496 386 T N -0.008 114.600 114.554 0.090 0.000 2.847 386 T HA 0.346 4.698 4.350 0.003 0.000 0.279 386 T C 1.421 176.170 174.700 0.082 0.000 0.984 386 T CA -0.672 61.483 62.100 0.091 0.000 0.988 386 T CB 0.455 69.374 68.868 0.085 0.000 1.040 386 T HN 0.426 nan 8.240 nan 0.000 0.528 387 L N 0.823 122.089 121.223 0.072 0.000 2.141 387 L HA 0.029 4.371 4.340 0.003 0.000 0.209 387 L C 3.117 180.023 176.870 0.060 0.000 1.094 387 L CA 1.432 56.301 54.840 0.048 0.000 0.763 387 L CB -0.887 41.173 42.059 0.001 0.000 0.908 387 L HN 0.942 nan 8.230 nan 0.000 0.437 388 A N -0.252 122.607 122.820 0.066 0.000 1.930 388 A HA -0.180 4.142 4.320 0.003 0.000 0.217 388 A C 2.166 179.799 177.584 0.081 0.000 1.175 388 A CA 1.304 53.382 52.037 0.069 0.000 0.627 388 A CB -0.314 18.724 19.000 0.064 0.000 0.815 388 A HN 0.421 nan 8.150 nan 0.000 0.443 389 E N -0.351 119.903 120.200 0.088 0.000 2.150 389 E HA -0.096 4.255 4.350 0.003 0.000 0.193 389 E C 1.914 178.601 176.600 0.145 0.000 0.985 389 E CA 1.086 57.552 56.400 0.109 0.000 0.814 389 E CB -0.161 29.603 29.700 0.106 0.000 0.752 389 E HN 0.427 nan 8.360 nan 0.000 0.466 390 V N 1.217 121.203 119.914 0.121 0.000 2.283 390 V HA -0.226 3.896 4.120 0.003 0.000 0.243 390 V C 2.228 178.413 176.094 0.151 0.000 1.039 390 V CA 1.366 63.742 62.300 0.125 0.000 1.016 390 V CB -0.330 31.542 31.823 0.081 0.000 0.650 390 V HN 0.255 nan 8.190 nan 0.000 0.449 391 L N -0.378 120.914 121.223 0.115 0.000 2.265 391 L HA -0.133 4.209 4.340 0.003 0.000 0.215 391 L C 2.139 179.072 176.870 0.105 0.000 1.117 391 L CA 1.243 56.144 54.840 0.102 0.000 0.782 391 L CB -0.230 41.875 42.059 0.077 0.000 0.914 391 L HN 0.325 nan 8.230 nan 0.000 0.441 392 E N -1.840 118.430 120.200 0.117 0.000 2.501 392 E HA 0.011 4.363 4.350 0.003 0.000 0.201 392 E C 0.120 176.792 176.600 0.120 0.000 1.016 392 E CA -0.190 56.268 56.400 0.097 0.000 0.920 392 E CB 0.166 29.910 29.700 0.072 0.000 1.023 392 E HN 0.318 nan 8.360 nan 0.000 0.474 393 H N -0.323 118.798 119.070 0.084 0.000 2.848 393 H HA 0.054 4.612 4.556 0.003 0.000 0.341 393 H C -1.669 173.729 175.328 0.116 0.000 1.060 393 H CA -1.330 54.783 56.048 0.108 0.000 1.444 393 H CB 1.229 31.077 29.762 0.144 0.000 1.446 393 H HN -0.060 nan 8.280 nan 0.000 0.583 394 P HA -0.215 nan 4.420 nan 0.000 0.216 394 P C 1.080 178.460 177.300 0.132 0.000 1.157 394 P CA 1.496 64.559 63.100 -0.061 0.000 0.880 394 P CB -0.126 31.481 31.700 -0.155 0.000 0.791 395 W N -0.107 121.293 121.300 0.166 0.000 2.388 395 W HA -0.133 4.529 4.660 0.003 0.000 0.294 395 W C 1.850 178.463 176.519 0.158 0.000 1.212 395 W CA 1.088 58.553 57.345 0.201 0.000 1.271 395 W CB -0.474 29.146 29.460 0.266 0.000 1.126 395 W HN -0.227 nan 8.180 nan 0.000 0.535 396 I N 1.000 121.793 120.570 0.372 0.000 2.163 396 I HA -0.273 3.899 4.170 0.003 0.000 0.240 396 I C 2.248 178.338 176.117 -0.044 0.000 1.081 396 I CA 1.666 63.030 61.300 0.107 0.000 1.353 396 I CB -1.472 36.668 38.000 0.234 0.000 1.054 396 I HN 0.032 nan 8.210 nan 0.000 0.407 397 K N 0.682 121.094 120.400 0.020 0.000 2.103 397 K HA -0.148 4.173 4.320 0.003 0.000 0.207 397 K C 2.118 178.668 176.600 -0.082 0.000 1.048 397 K CA 1.599 57.873 56.287 -0.023 0.000 0.930 397 K CB -0.113 32.389 32.500 0.003 0.000 0.716 397 K HN 0.302 nan 8.250 nan 0.000 0.444 398 A N 1.445 124.196 122.820 -0.116 0.000 1.968 398 A HA -0.093 4.229 4.320 0.003 0.000 0.217 398 A C 1.636 179.085 177.584 -0.226 0.000 1.169 398 A CA 1.226 53.175 52.037 -0.148 0.000 0.638 398 A CB -0.106 18.819 19.000 -0.126 0.000 0.812 398 A HN 0.260 nan 8.150 nan 0.000 0.446 399 N N -0.788 117.690 118.700 -0.369 0.000 2.348 399 N HA 0.043 4.785 4.740 0.003 0.000 0.183 399 N C 0.569 175.893 175.510 -0.311 0.000 1.094 399 N CA 0.317 53.115 53.050 -0.419 0.000 0.885 399 N CB 0.220 38.248 38.487 -0.764 0.000 1.065 399 N HN 0.329 nan 8.380 nan 0.000 0.472 400 S N 0.505 116.051 115.700 -0.256 0.000 2.585 400 S HA 0.291 4.762 4.470 0.003 0.000 0.273 400 S C 0.361 174.882 174.600 -0.131 0.000 1.339 400 S CA -0.303 57.794 58.200 -0.171 0.000 1.028 400 S CB 0.761 63.898 63.200 -0.105 0.000 0.906 400 S HN 0.090 nan 8.310 nan 0.000 0.528 401 S N 0.000 115.629 115.700 -0.119 0.000 2.498 401 S HA 0.000 4.472 4.470 0.003 0.000 0.327 401 S CA 0.000 58.141 58.200 -0.099 0.000 1.107 401 S CB 0.000 63.132 63.200 -0.114 0.000 0.593 401 S HN 0.000 nan 8.310 nan 0.000 0.517