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 3k5u_1_A DATA FIRST_RESID 126 DATA SEQUENCE RQWALEDFEI GRPLGKGKFG NVYLAREKQS KFILALKVLF KAQLEKAGVE DATA SEQUENCE HQLRREVEIQ SHLRHPNILR LYGYFHDATR VYLILEYAPL GTVYRELQKL DATA SEQUENCE SKFDEQRTAT YITELANALS YCHSKRVIHR DIKPENLLLG SAGELKIADF DATA SEQUENCE GWSVHXXXXX XXXXCGTLDY LPPEMIEGRM HDEKVDLWSL GVLCYEFLVG DATA SEQUENCE KPPFEANTYQ ETYKRISRVE FTFPDFVTEG ARDLISRLLK HNPSQRPMLR DATA SEQUENCE EVLEHPWITA NSSKPSNCQ 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 126 R HA 0.000 nan 4.340 nan 0.000 0.208 126 R C 0.000 176.045 176.300 -0.426 0.000 0.893 126 R CA 0.000 55.875 56.100 -0.375 0.000 0.921 126 R CB 0.000 30.188 30.300 -0.187 0.000 0.687 127 Q N 0.097 119.656 119.800 -0.402 0.000 2.423 127 Q HA 0.530 4.872 4.340 0.004 0.000 0.235 127 Q C -0.459 175.327 176.000 -0.358 0.000 1.100 127 Q CA -0.489 55.160 55.803 -0.257 0.000 0.908 127 Q CB -0.002 28.639 28.738 -0.161 0.000 1.312 127 Q HN 0.626 nan 8.270 nan 0.000 0.497 128 W N 1.818 123.040 121.300 -0.130 0.000 2.215 128 W HA 0.649 5.311 4.660 0.002 0.000 0.342 128 W C 0.089 176.201 176.519 -0.678 0.000 1.237 128 W CA -0.693 56.449 57.345 -0.340 0.000 1.283 128 W CB 1.098 30.430 29.460 -0.213 0.000 1.131 128 W HN 0.676 nan 8.180 nan 0.000 0.606 129 A N 1.353 123.900 122.820 -0.456 0.000 2.515 129 A HA 0.468 4.790 4.320 0.004 0.000 0.296 129 A C -0.040 177.267 177.584 -0.462 0.000 1.094 129 A CA -0.732 50.974 52.037 -0.552 0.000 0.718 129 A CB 1.338 20.207 19.000 -0.218 0.000 1.307 129 A HN 0.697 nan 8.150 nan 0.000 0.408 130 L N 0.691 121.769 121.223 -0.242 0.000 2.187 130 L HA -0.136 4.207 4.340 0.004 0.000 0.213 130 L C 2.259 179.153 176.870 0.040 0.000 1.100 130 L CA 2.728 57.567 54.840 -0.002 0.000 0.765 130 L CB -0.366 41.683 42.059 -0.016 0.000 0.904 130 L HN 0.904 nan 8.230 nan 0.000 0.437 131 E N -1.557 118.616 120.200 -0.045 0.000 2.482 131 E HA -0.189 4.163 4.350 0.004 0.000 0.196 131 E C 0.680 177.214 176.600 -0.109 0.000 1.047 131 E CA 0.872 57.242 56.400 -0.050 0.000 0.869 131 E CB -0.334 29.334 29.700 -0.053 0.000 0.836 131 E HN 0.557 nan 8.360 nan 0.000 0.520 132 D N -0.032 120.237 120.400 -0.219 0.000 2.349 132 D HA 0.060 4.702 4.640 0.004 0.000 0.224 132 D C -0.432 175.425 176.300 -0.739 0.000 1.029 132 D CA 0.475 54.189 54.000 -0.477 0.000 0.879 132 D CB 0.015 40.455 40.800 -0.601 0.000 0.906 132 D HN 0.140 nan 8.370 nan 0.000 0.528 133 F N 0.643 120.560 119.950 -0.055 0.000 2.576 133 F HA 0.285 4.813 4.527 0.003 0.000 0.313 133 F C 0.388 176.167 175.800 -0.035 0.000 1.078 133 F CA -1.141 56.831 58.000 -0.046 0.000 0.921 133 F CB 1.500 40.472 39.000 -0.047 0.000 1.232 133 F HN -0.376 nan 8.300 nan 0.000 0.459 134 E N 3.377 123.670 120.200 0.156 0.000 2.200 134 E HA 0.367 4.719 4.350 0.004 0.000 0.283 134 E C -0.736 175.915 176.600 0.084 0.000 1.015 134 E CA -0.594 55.857 56.400 0.085 0.000 0.819 134 E CB 1.521 31.250 29.700 0.048 0.000 1.081 134 E HN 0.258 nan 8.360 nan 0.000 0.397 135 I N 2.681 123.273 120.570 0.036 0.000 2.365 135 I HA 0.241 4.414 4.170 0.004 0.000 0.291 135 I C 0.950 177.071 176.117 0.007 0.000 1.004 135 I CA 0.076 61.373 61.300 -0.005 0.000 1.311 135 I CB 0.805 38.738 38.000 -0.112 0.000 1.401 135 I HN 0.644 nan 8.210 nan 0.000 0.491 136 G N 6.482 115.302 108.800 0.034 0.000 3.099 136 G HA2 0.472 4.434 3.960 0.004 0.000 0.151 136 G HA3 0.472 4.434 3.960 0.004 0.000 0.151 136 G C -0.061 174.901 174.900 0.103 0.000 1.265 136 G CA -0.697 44.429 45.100 0.042 0.000 0.981 136 G HN 0.654 nan 8.290 nan 0.000 0.601 137 R N -0.014 120.536 120.500 0.084 0.000 2.582 137 R HA 0.427 4.769 4.340 0.004 0.000 0.271 137 R C -2.736 173.659 176.300 0.159 0.000 1.078 137 R CA -0.960 55.210 56.100 0.115 0.000 1.127 137 R CB 0.117 30.452 30.300 0.059 0.000 1.038 137 R HN 0.096 nan 8.270 nan 0.000 0.500 138 P HA 0.006 nan 4.420 nan 0.000 0.267 138 P C -0.218 177.028 177.300 -0.090 0.000 1.209 138 P CA 0.078 63.121 63.100 -0.096 0.000 0.763 138 P CB 0.569 32.201 31.700 -0.115 0.000 0.816 139 L N 1.852 122.992 121.223 -0.137 0.000 2.375 139 L HA 0.351 4.693 4.340 0.004 0.000 0.215 139 L C 1.216 178.042 176.870 -0.073 0.000 1.108 139 L CA 0.646 55.453 54.840 -0.055 0.000 0.830 139 L CB -0.269 41.784 42.059 -0.010 0.000 0.959 139 L HN 0.603 nan 8.230 nan 0.000 0.457 140 G N -0.723 107.989 108.800 -0.147 0.000 2.328 140 G HA2 0.212 4.174 3.960 0.004 0.000 0.299 140 G HA3 0.212 4.174 3.960 0.004 0.000 0.299 140 G C -1.864 172.937 174.900 -0.165 0.000 1.435 140 G CA -0.912 44.113 45.100 -0.125 0.000 0.865 140 G HN -0.256 nan 8.290 nan 0.000 0.601 141 K N -0.377 119.950 120.400 -0.123 0.000 2.130 141 K HA 0.692 5.015 4.320 0.004 0.000 0.268 141 K C 0.639 177.166 176.600 -0.121 0.000 0.983 141 K CA 0.448 56.668 56.287 -0.111 0.000 0.893 141 K CB 1.711 34.169 32.500 -0.071 0.000 1.066 141 K HN 0.862 nan 8.250 nan 0.000 0.450 142 G N 0.712 109.438 108.800 -0.122 0.000 2.537 142 G HA2 0.178 4.140 3.960 0.004 0.000 0.323 142 G HA3 0.178 4.140 3.960 0.004 0.000 0.323 142 G C 0.095 174.913 174.900 -0.137 0.000 1.207 142 G CA -0.497 44.521 45.100 -0.137 0.000 0.976 142 G HN 0.549 nan 8.290 nan 0.000 0.487 143 K N -0.366 119.904 120.400 -0.217 0.000 2.097 143 K HA -0.018 4.304 4.320 0.004 0.000 0.205 143 K C 1.424 177.859 176.600 -0.275 0.000 1.050 143 K CA 1.188 57.292 56.287 -0.305 0.000 0.938 143 K CB -0.187 32.010 32.500 -0.506 0.000 0.718 143 K HN 0.407 nan 8.250 nan 0.000 0.442 144 F N -0.042 119.842 119.950 -0.110 0.000 2.664 144 F HA 0.250 4.777 4.527 0.000 0.000 0.296 144 F C 1.179 176.675 175.800 -0.507 0.000 1.125 144 F CA 0.517 58.406 58.000 -0.185 0.000 1.444 144 F CB 0.740 39.618 39.000 -0.202 0.000 1.114 144 F HN 0.102 nan 8.300 nan 0.000 0.576 145 G N -0.839 107.789 108.800 -0.287 0.000 2.368 145 G HA2 0.257 4.219 3.960 0.004 0.000 0.293 145 G HA3 0.257 4.219 3.960 0.004 0.000 0.293 145 G C -1.560 173.215 174.900 -0.208 0.000 1.467 145 G CA -1.118 43.656 45.100 -0.543 0.000 0.804 145 G HN -0.125 nan 8.290 nan 0.000 0.535 146 N N -1.129 117.508 118.700 -0.106 0.000 2.483 146 N HA 0.559 5.301 4.740 0.004 0.000 0.269 146 N C -0.235 175.120 175.510 -0.259 0.000 1.209 146 N CA -0.375 52.562 53.050 -0.188 0.000 0.969 146 N CB 1.719 40.064 38.487 -0.237 0.000 1.173 146 N HN 0.387 nan 8.380 nan 0.000 0.475 147 V N 1.172 120.847 119.914 -0.398 0.000 2.540 147 V HA 0.420 4.543 4.120 0.004 0.000 0.302 147 V C -1.108 174.715 176.094 -0.453 0.000 1.035 147 V CA -0.691 61.444 62.300 -0.276 0.000 0.873 147 V CB 0.417 32.147 31.823 -0.154 0.000 0.992 147 V HN 0.499 nan 8.190 nan 0.000 0.428 148 Y N 3.078 123.371 120.300 -0.011 0.000 2.446 148 Y HA 0.601 5.152 4.550 0.002 0.000 0.345 148 Y C -0.054 175.814 175.900 -0.054 0.000 0.984 148 Y CA -1.057 57.033 58.100 -0.017 0.000 1.058 148 Y CB 1.845 40.305 38.460 0.000 0.000 1.220 148 Y HN 0.541 nan 8.280 nan 0.000 0.455 149 L N 2.921 124.178 121.223 0.057 0.000 2.514 149 L HA 0.466 4.808 4.340 0.004 0.000 0.280 149 L C -0.087 176.771 176.870 -0.020 0.000 1.223 149 L CA 0.608 55.393 54.840 -0.091 0.000 0.864 149 L CB -0.229 41.715 42.059 -0.191 0.000 1.118 149 L HN 0.797 nan 8.230 nan 0.000 0.494 150 A N 5.681 128.469 122.820 -0.055 0.000 2.593 150 A HA 0.850 5.172 4.320 0.004 0.000 0.290 150 A C -1.137 176.480 177.584 0.056 0.000 1.126 150 A CA -0.800 51.242 52.037 0.008 0.000 0.695 150 A CB 1.461 20.441 19.000 -0.033 0.000 1.290 150 A HN 0.695 nan 8.150 nan 0.000 0.414 151 R N 1.292 121.883 120.500 0.151 0.000 2.564 151 R HA 0.315 4.657 4.340 0.004 0.000 0.284 151 R C -1.428 175.027 176.300 0.258 0.000 1.031 151 R CA -0.403 55.800 56.100 0.171 0.000 0.904 151 R CB 1.742 32.086 30.300 0.074 0.000 1.199 151 R HN 0.820 nan 8.270 nan 0.000 0.443 152 E N 3.850 124.199 120.200 0.248 0.000 2.324 152 E HA 0.037 4.389 4.350 0.004 0.000 0.271 152 E C 0.075 176.654 176.600 -0.035 0.000 1.028 152 E CA 0.230 56.623 56.400 -0.011 0.000 0.890 152 E CB 1.103 30.752 29.700 -0.085 0.000 1.004 152 E HN 0.582 nan 8.360 nan 0.000 0.431 153 K N 3.100 123.431 120.400 -0.114 0.000 2.032 153 K HA -0.226 4.096 4.320 0.004 0.000 0.209 153 K C 1.874 178.457 176.600 -0.027 0.000 1.048 153 K CA 1.461 57.715 56.287 -0.055 0.000 0.927 153 K CB 0.073 32.525 32.500 -0.080 0.000 0.712 153 K HN 0.314 nan 8.250 nan 0.000 0.441 154 Q N 0.216 119.998 119.800 -0.031 0.000 2.046 154 Q HA -0.094 4.249 4.340 0.004 0.000 0.200 154 Q C 2.168 178.181 176.000 0.022 0.000 0.975 154 Q CA 2.039 57.839 55.803 -0.004 0.000 0.836 154 Q CB -0.044 28.693 28.738 -0.002 0.000 0.896 154 Q HN 0.378 nan 8.270 nan 0.000 0.428 155 S N -0.768 114.959 115.700 0.046 0.000 2.478 155 S HA 0.053 4.526 4.470 0.004 0.000 0.222 155 S C 0.447 175.105 174.600 0.097 0.000 1.008 155 S CA 0.347 58.596 58.200 0.083 0.000 0.928 155 S CB 0.123 63.395 63.200 0.120 0.000 0.781 155 S HN 0.330 nan 8.310 nan 0.000 0.518 156 K N -0.373 120.076 120.400 0.083 0.000 3.341 156 K HA -0.184 4.138 4.320 0.004 0.000 0.305 156 K C -0.563 176.098 176.600 0.100 0.000 1.270 156 K CA 0.602 56.932 56.287 0.072 0.000 0.897 156 K CB -2.475 30.049 32.500 0.039 0.000 1.264 156 K HN 0.535 nan 8.250 nan 0.000 0.468 157 F N 2.314 122.269 119.950 0.008 0.000 2.502 157 F HA 0.123 4.652 4.527 0.003 0.000 0.371 157 F C 0.976 176.801 175.800 0.042 0.000 1.083 157 F CA -0.388 57.620 58.000 0.013 0.000 1.174 157 F CB 0.400 39.382 39.000 -0.029 0.000 1.096 157 F HN -0.047 nan 8.300 nan 0.000 0.545 158 I N 7.816 128.296 120.570 -0.150 0.000 2.441 158 I HA 0.192 4.365 4.170 0.004 0.000 0.287 158 I C -0.158 176.016 176.117 0.095 0.000 1.049 158 I CA -0.160 61.118 61.300 -0.037 0.000 1.381 158 I CB 0.713 38.665 38.000 -0.079 0.000 1.409 158 I HN 0.576 nan 8.210 nan 0.000 0.523 159 L N 4.661 125.974 121.223 0.149 0.000 2.656 159 L HA 0.959 5.302 4.340 0.004 0.000 0.252 159 L C -0.753 176.181 176.870 0.107 0.000 1.129 159 L CA -0.932 54.077 54.840 0.283 0.000 0.962 159 L CB 1.282 43.603 42.059 0.436 0.000 1.565 159 L HN 0.443 nan 8.230 nan 0.000 0.389 160 A N 0.396 123.305 122.820 0.150 0.000 2.350 160 A HA 0.874 5.196 4.320 0.004 0.000 0.324 160 A C -1.485 176.114 177.584 0.025 0.000 1.118 160 A CA -0.394 51.686 52.037 0.071 0.000 0.783 160 A CB 1.402 20.473 19.000 0.119 0.000 1.236 160 A HN 0.691 nan 8.150 nan 0.000 0.457 161 L N 1.686 122.920 121.223 0.018 0.000 2.316 161 L HA 0.449 4.792 4.340 0.004 0.000 0.280 161 L C -0.004 176.912 176.870 0.078 0.000 1.006 161 L CA -0.083 54.762 54.840 0.008 0.000 0.836 161 L CB 1.354 43.391 42.059 -0.038 0.000 1.221 161 L HN 0.723 nan 8.230 nan 0.000 0.418 162 K N 3.696 124.106 120.400 0.017 0.000 2.248 162 K HA 0.563 4.886 4.320 0.004 0.000 0.281 162 K C -1.328 175.242 176.600 -0.051 0.000 1.054 162 K CA -0.535 55.730 56.287 -0.037 0.000 0.903 162 K CB 1.041 33.474 32.500 -0.112 0.000 1.077 162 K HN 0.409 nan 8.250 nan 0.000 0.474 163 V N 6.937 126.814 119.914 -0.062 0.000 2.328 163 V HA 0.327 4.450 4.120 0.004 0.000 0.278 163 V C -0.471 175.335 176.094 -0.479 0.000 1.021 163 V CA -0.798 61.393 62.300 -0.182 0.000 0.838 163 V CB 0.872 32.764 31.823 0.115 0.000 0.999 163 V HN 0.640 nan 8.190 nan 0.000 0.447 164 L N 5.230 126.112 121.223 -0.569 0.000 2.333 164 L HA 0.622 4.965 4.340 0.004 0.000 0.280 164 L C -0.749 175.805 176.870 -0.526 0.000 1.004 164 L CA -0.527 53.927 54.840 -0.643 0.000 0.820 164 L CB 1.424 43.238 42.059 -0.408 0.000 1.247 164 L HN 0.416 nan 8.230 nan 0.000 0.416 165 F N 1.514 121.420 119.950 -0.074 0.000 2.471 165 F HA 0.272 4.809 4.527 0.015 0.000 0.365 165 F C 1.437 177.198 175.800 -0.065 0.000 1.095 165 F CA -0.715 57.251 58.000 -0.056 0.000 1.174 165 F CB 0.154 39.156 39.000 0.003 0.000 1.105 165 F HN 0.475 nan 8.300 nan 0.000 0.535 166 K N 2.363 122.803 120.400 0.066 0.000 2.074 166 K HA -0.232 4.090 4.320 0.004 0.000 0.209 166 K C 2.181 178.796 176.600 0.026 0.000 1.048 166 K CA 1.473 57.760 56.287 0.001 0.000 0.926 166 K CB -0.151 32.353 32.500 0.007 0.000 0.713 166 K HN 0.823 nan 8.250 nan 0.000 0.444 167 A N 1.229 124.095 122.820 0.078 0.000 1.883 167 A HA -0.267 4.055 4.320 0.004 0.000 0.217 167 A C 2.018 179.650 177.584 0.080 0.000 1.186 167 A CA 1.601 53.678 52.037 0.067 0.000 0.624 167 A CB -0.560 18.480 19.000 0.067 0.000 0.822 167 A HN 0.371 nan 8.150 nan 0.000 0.444 168 Q N -0.556 119.335 119.800 0.152 0.000 2.084 168 Q HA -0.125 4.217 4.340 0.004 0.000 0.202 168 Q C 2.127 178.176 176.000 0.082 0.000 0.978 168 Q CA 1.478 57.407 55.803 0.211 0.000 0.844 168 Q CB -0.362 28.631 28.738 0.424 0.000 0.898 168 Q HN 0.705 nan 8.270 nan 0.000 0.426 169 L N 0.362 121.524 121.223 -0.102 0.000 2.093 169 L HA -0.189 4.154 4.340 0.004 0.000 0.208 169 L C 2.144 178.923 176.870 -0.152 0.000 1.085 169 L CA 1.105 55.760 54.840 -0.308 0.000 0.755 169 L CB -0.296 41.564 42.059 -0.332 0.000 0.904 169 L HN 0.230 nan 8.230 nan 0.000 0.435 170 E N 0.276 120.436 120.200 -0.066 0.000 2.015 170 E HA -0.235 4.118 4.350 0.004 0.000 0.191 170 E C 2.183 178.780 176.600 -0.004 0.000 0.991 170 E CA 1.086 57.467 56.400 -0.032 0.000 0.802 170 E CB -0.113 29.579 29.700 -0.014 0.000 0.759 170 E HN 0.275 nan 8.360 nan 0.000 0.447 171 K N 1.185 121.601 120.400 0.025 0.000 2.059 171 K HA -0.211 4.112 4.320 0.004 0.000 0.212 171 K C 1.861 178.497 176.600 0.060 0.000 1.050 171 K CA 1.842 58.157 56.287 0.047 0.000 0.927 171 K CB -0.225 32.317 32.500 0.071 0.000 0.714 171 K HN 0.124 nan 8.250 nan 0.000 0.447 172 A N 0.298 123.173 122.820 0.091 0.000 2.208 172 A HA 0.213 4.535 4.320 0.004 0.000 0.209 172 A C 1.370 178.988 177.584 0.056 0.000 1.161 172 A CA 0.921 53.031 52.037 0.123 0.000 0.782 172 A CB -0.424 18.761 19.000 0.309 0.000 0.816 172 A HN 0.670 nan 8.150 nan 0.000 0.477 173 G N -0.578 108.226 108.800 0.007 0.000 2.273 173 G HA2 -0.242 3.721 3.960 0.004 0.000 0.280 173 G HA3 -0.242 3.721 3.960 0.004 0.000 0.280 173 G C 0.831 175.718 174.900 -0.020 0.000 1.047 173 G CA 1.045 46.140 45.100 -0.008 0.000 0.869 173 G HN 1.533 nan 8.290 nan 0.000 0.502 174 V N -3.449 116.414 119.914 -0.085 0.000 3.565 174 V HA 0.381 4.504 4.120 0.004 0.000 0.260 174 V C 2.006 178.005 176.094 -0.157 0.000 1.231 174 V CA 1.542 63.770 62.300 -0.119 0.000 1.100 174 V CB 0.317 32.026 31.823 -0.190 0.000 0.807 174 V HN 0.433 nan 8.190 nan 0.000 0.454 175 E N 1.580 121.676 120.200 -0.173 0.000 2.236 175 E HA -0.405 3.948 4.350 0.004 0.000 0.205 175 E C 2.063 178.614 176.600 -0.082 0.000 1.028 175 E CA 2.525 58.831 56.400 -0.156 0.000 0.827 175 E CB -0.408 29.224 29.700 -0.113 0.000 0.735 175 E HN 0.890 nan 8.360 nan 0.000 0.470 176 H N -0.576 118.428 119.070 -0.111 0.000 2.482 176 H HA 0.138 4.696 4.556 0.003 0.000 0.286 176 H C 2.013 177.296 175.328 -0.074 0.000 1.017 176 H CA 1.291 57.290 56.048 -0.083 0.000 1.322 176 H CB 0.161 29.889 29.762 -0.058 0.000 1.426 176 H HN 0.174 nan 8.280 nan 0.000 0.546 177 Q N -0.030 119.709 119.800 -0.102 0.000 2.002 177 Q HA -0.175 4.167 4.340 0.004 0.000 0.204 177 Q C 2.275 178.179 176.000 -0.159 0.000 0.988 177 Q CA 1.762 57.490 55.803 -0.126 0.000 0.843 177 Q CB -0.228 28.471 28.738 -0.065 0.000 0.908 177 Q HN 0.471 nan 8.270 nan 0.000 0.420 178 L N 0.867 121.993 121.223 -0.162 0.000 1.990 178 L HA -0.288 4.054 4.340 0.004 0.000 0.213 178 L C 2.492 179.270 176.870 -0.154 0.000 1.072 178 L CA 1.770 56.524 54.840 -0.144 0.000 0.755 178 L CB -0.235 41.702 42.059 -0.203 0.000 0.889 178 L HN 0.133 nan 8.230 nan 0.000 0.432 179 R N -0.847 119.519 120.500 -0.225 0.000 2.094 179 R HA -0.203 4.140 4.340 0.004 0.000 0.239 179 R C 2.401 178.551 176.300 -0.251 0.000 1.137 179 R CA 2.071 58.019 56.100 -0.253 0.000 0.943 179 R CB -0.504 29.644 30.300 -0.253 0.000 0.850 179 R HN 0.429 nan 8.270 nan 0.000 0.433 180 R N 0.692 120.997 120.500 -0.324 0.000 2.083 180 R HA -0.177 4.166 4.340 0.004 0.000 0.237 180 R C 2.272 178.488 176.300 -0.140 0.000 1.137 180 R CA 1.803 57.756 56.100 -0.245 0.000 0.951 180 R CB -0.259 29.889 30.300 -0.253 0.000 0.851 180 R HN 0.414 nan 8.270 nan 0.000 0.434 181 E N -0.021 120.135 120.200 -0.074 0.000 2.051 181 E HA -0.152 4.201 4.350 0.004 0.000 0.192 181 E C 2.060 178.653 176.600 -0.011 0.000 0.991 181 E CA 1.272 57.701 56.400 0.048 0.000 0.799 181 E CB -0.025 29.773 29.700 0.164 0.000 0.748 181 E HN 0.079 nan 8.360 nan 0.000 0.449 182 V N 1.512 121.415 119.914 -0.017 0.000 2.392 182 V HA -0.273 3.850 4.120 0.004 0.000 0.249 182 V C 2.391 178.387 176.094 -0.164 0.000 1.059 182 V CA 2.135 64.378 62.300 -0.095 0.000 1.051 182 V CB -0.445 31.307 31.823 -0.119 0.000 0.658 182 V HN 0.285 nan 8.190 nan 0.000 0.455 183 E N 0.616 120.707 120.200 -0.180 0.000 2.106 183 E HA -0.186 4.166 4.350 0.004 0.000 0.192 183 E C 1.924 178.246 176.600 -0.463 0.000 0.984 183 E CA 1.623 57.879 56.400 -0.240 0.000 0.806 183 E CB -0.401 29.177 29.700 -0.204 0.000 0.750 183 E HN 0.596 nan 8.360 nan 0.000 0.458 184 I N 0.234 120.594 120.570 -0.350 0.000 2.202 184 I HA -0.254 3.918 4.170 0.004 0.000 0.242 184 I C 2.564 178.446 176.117 -0.393 0.000 1.091 184 I CA 1.327 62.398 61.300 -0.381 0.000 1.368 184 I CB -0.337 37.520 38.000 -0.239 0.000 1.058 184 I HN 0.229 nan 8.210 nan 0.000 0.410 185 Q N 1.163 120.734 119.800 -0.383 0.000 2.061 185 Q HA -0.236 4.106 4.340 0.004 0.000 0.204 185 Q C 2.358 178.212 176.000 -0.242 0.000 0.984 185 Q CA 2.646 58.173 55.803 -0.459 0.000 0.846 185 Q CB -0.474 27.685 28.738 -0.966 0.000 0.902 185 Q HN 0.541 nan 8.270 nan 0.000 0.421 186 S N -0.925 114.708 115.700 -0.111 0.000 2.419 186 S HA -0.192 4.281 4.470 0.004 0.000 0.235 186 S C 1.117 175.858 174.600 0.236 0.000 1.019 186 S CA 1.294 59.557 58.200 0.105 0.000 0.982 186 S CB -0.525 62.810 63.200 0.225 0.000 0.789 186 S HN 0.550 nan 8.310 nan 0.000 0.490 187 H N 0.807 119.831 119.070 -0.077 0.000 2.533 187 H HA 0.489 5.047 4.556 0.004 0.000 0.271 187 H C -0.193 175.106 175.328 -0.047 0.000 1.000 187 H CA -0.319 55.695 56.048 -0.057 0.000 1.149 187 H CB -0.346 29.367 29.762 -0.082 0.000 1.375 187 H HN 0.397 nan 8.280 nan 0.000 0.582 188 L N 0.720 121.978 121.223 0.057 0.000 2.313 188 L HA 0.488 4.830 4.340 0.004 0.000 0.283 188 L C -0.063 176.887 176.870 0.134 0.000 1.013 188 L CA -0.755 54.144 54.840 0.098 0.000 0.816 188 L CB 1.646 43.664 42.059 -0.067 0.000 1.236 188 L HN -0.156 nan 8.230 nan 0.000 0.419 189 R N 2.606 123.227 120.500 0.202 0.000 2.407 189 R HA 0.454 4.796 4.340 0.004 0.000 0.298 189 R C -1.216 174.997 176.300 -0.144 0.000 1.166 189 R CA -0.376 55.758 56.100 0.058 0.000 1.006 189 R CB 0.369 30.711 30.300 0.070 0.000 1.145 189 R HN 0.461 nan 8.270 nan 0.000 0.538 190 H N 2.953 121.881 119.070 -0.236 0.000 3.086 190 H HA 0.223 4.782 4.556 0.004 0.000 0.353 190 H C -2.243 173.003 175.328 -0.137 0.000 1.134 190 H CA -1.894 53.944 56.048 -0.352 0.000 1.248 190 H CB 2.629 32.033 29.762 -0.597 0.000 1.878 190 H HN 0.232 nan 8.280 nan 0.000 0.527 191 P HA 0.007 nan 4.420 nan 0.000 0.230 191 P C 0.049 177.389 177.300 0.068 0.000 1.158 191 P CA 0.923 63.952 63.100 -0.117 0.000 0.769 191 P CB 0.298 31.880 31.700 -0.196 0.000 0.807 192 N N -0.921 117.981 118.700 0.337 0.000 2.214 192 N HA 0.219 4.961 4.740 0.004 0.000 0.214 192 N C -0.023 175.620 175.510 0.222 0.000 1.132 192 N CA -0.093 53.119 53.050 0.271 0.000 0.856 192 N CB 0.381 39.038 38.487 0.282 0.000 1.020 192 N HN 0.118 nan 8.380 nan 0.000 0.509 193 I N 1.198 121.907 120.570 0.232 0.000 2.436 193 I HA 0.217 4.389 4.170 0.004 0.000 0.289 193 I C -0.657 175.566 176.117 0.177 0.000 1.010 193 I CA -1.122 60.314 61.300 0.227 0.000 1.098 193 I CB 2.001 40.143 38.000 0.237 0.000 1.266 193 I HN -0.071 nan 8.210 nan 0.000 0.434 194 L N 6.552 127.890 121.223 0.193 0.000 2.584 194 L HA 0.068 4.411 4.340 0.004 0.000 0.272 194 L C 0.505 177.449 176.870 0.124 0.000 1.195 194 L CA 0.411 55.342 54.840 0.151 0.000 0.920 194 L CB 0.072 42.240 42.059 0.181 0.000 1.173 194 L HN 0.524 nan 8.230 nan 0.000 0.489 195 R N 4.142 124.649 120.500 0.010 0.000 2.390 195 R HA 0.470 4.812 4.340 0.004 0.000 0.291 195 R C -1.168 174.995 176.300 -0.229 0.000 1.070 195 R CA -0.321 55.722 56.100 -0.096 0.000 1.014 195 R CB 0.697 30.933 30.300 -0.107 0.000 1.007 195 R HN 0.635 nan 8.270 nan 0.000 0.466 196 L N 5.658 126.803 121.223 -0.129 0.000 2.280 196 L HA 0.312 4.655 4.340 0.004 0.000 0.287 196 L C -0.634 176.237 176.870 0.002 0.000 1.023 196 L CA -0.166 54.641 54.840 -0.054 0.000 0.819 196 L CB 1.002 43.095 42.059 0.056 0.000 1.212 196 L HN 0.762 nan 8.230 nan 0.000 0.420 197 Y N 4.128 124.523 120.300 0.159 0.000 2.243 197 Y HA 0.481 5.033 4.550 0.003 0.000 0.293 197 Y C 1.500 177.496 175.900 0.161 0.000 1.124 197 Y CA 0.071 58.243 58.100 0.120 0.000 1.159 197 Y CB -0.344 38.147 38.460 0.052 0.000 1.008 197 Y HN 0.667 nan 8.280 nan 0.000 0.527 198 G N -1.993 107.012 108.800 0.342 0.000 2.428 198 G HA2 0.472 4.435 3.960 0.004 0.000 0.304 198 G HA3 0.472 4.435 3.960 0.004 0.000 0.304 198 G C -2.102 173.026 174.900 0.379 0.000 1.303 198 G CA -0.462 44.813 45.100 0.292 0.000 0.825 198 G HN 0.072 nan 8.290 nan 0.000 0.484 199 Y N -1.726 118.799 120.300 0.375 0.000 2.638 199 Y HA 0.863 5.415 4.550 0.003 0.000 0.335 199 Y C -0.825 175.376 175.900 0.502 0.000 1.155 199 Y CA -1.998 56.283 58.100 0.302 0.000 1.046 199 Y CB 1.436 40.011 38.460 0.192 0.000 1.303 199 Y HN 1.325 nan 8.280 nan 0.000 0.460 200 F N -1.244 119.022 119.950 0.526 0.000 2.817 200 F HA 0.843 5.372 4.527 0.003 0.000 0.317 200 F C -1.521 174.609 175.800 0.550 0.000 1.168 200 F CA -1.148 57.119 58.000 0.446 0.000 0.911 200 F CB 1.517 40.714 39.000 0.327 0.000 1.337 200 F HN 0.926 nan 8.300 nan 0.000 0.464 201 H N -1.716 117.707 119.070 0.588 0.000 3.017 201 H HA 0.738 5.295 4.556 0.002 0.000 0.346 201 H C -1.941 173.673 175.328 0.477 0.000 1.286 201 H CA -0.674 55.639 56.048 0.441 0.000 1.120 201 H CB 1.850 31.746 29.762 0.224 0.000 1.860 201 H HN 0.743 nan 8.280 nan 0.000 0.542 202 D N 0.631 121.323 120.400 0.487 0.000 2.726 202 D HA 0.470 5.113 4.640 0.004 0.000 0.241 202 D C 1.299 177.807 176.300 0.346 0.000 1.150 202 D CA -0.389 53.817 54.000 0.343 0.000 1.089 202 D CB 0.028 41.036 40.800 0.347 0.000 1.260 202 D HN 0.670 nan 8.370 nan 0.000 0.637 203 A N -0.629 122.334 122.820 0.239 0.000 1.873 203 A HA -0.052 4.270 4.320 0.004 0.000 0.215 203 A C 2.047 179.723 177.584 0.154 0.000 1.186 203 A CA 2.912 55.060 52.037 0.184 0.000 0.616 203 A CB -1.538 17.542 19.000 0.134 0.000 0.823 203 A HN 0.699 nan 8.150 nan 0.000 0.442 204 T N -1.644 113.002 114.554 0.153 0.000 2.978 204 T HA 0.139 4.491 4.350 0.004 0.000 0.262 204 T C 0.875 175.639 174.700 0.107 0.000 1.063 204 T CA 0.640 62.815 62.100 0.125 0.000 1.140 204 T CB -0.169 68.777 68.868 0.130 0.000 0.886 204 T HN 0.659 nan 8.240 nan 0.000 0.470 205 R N 0.160 120.711 120.500 0.084 0.000 2.799 205 R HA 0.724 5.066 4.340 0.004 0.000 0.270 205 R C -1.730 174.414 176.300 -0.260 0.000 1.010 205 R CA -0.950 55.074 56.100 -0.127 0.000 0.916 205 R CB 1.501 31.636 30.300 -0.276 0.000 1.228 205 R HN 0.023 nan 8.270 nan 0.000 0.469 206 V N 0.926 120.593 119.914 -0.412 0.000 2.837 206 V HA 0.490 4.613 4.120 0.004 0.000 0.310 206 V C -1.045 174.618 176.094 -0.717 0.000 1.059 206 V CA -0.589 61.504 62.300 -0.345 0.000 1.004 206 V CB 0.939 32.635 31.823 -0.212 0.000 1.045 206 V HN 0.629 nan 8.190 nan 0.000 0.465 207 Y N 2.400 122.520 120.300 -0.300 0.000 2.361 207 Y HA 0.610 5.162 4.550 0.003 0.000 0.328 207 Y C -0.406 175.305 175.900 -0.315 0.000 1.044 207 Y CA -0.689 57.127 58.100 -0.474 0.000 1.085 207 Y CB 1.617 39.403 38.460 -1.123 0.000 1.194 207 Y HN 0.384 nan 8.280 nan 0.000 0.438 208 L N 5.102 126.305 121.223 -0.033 0.000 2.282 208 L HA 0.579 4.921 4.340 0.004 0.000 0.288 208 L C -0.565 176.339 176.870 0.056 0.000 1.033 208 L CA -0.739 54.144 54.840 0.072 0.000 0.807 208 L CB 1.303 43.403 42.059 0.068 0.000 1.209 208 L HN 0.558 nan 8.230 nan 0.000 0.423 209 I N 4.846 125.488 120.570 0.119 0.000 2.291 209 I HA 0.321 4.493 4.170 0.004 0.000 0.290 209 I C -0.224 175.970 176.117 0.128 0.000 1.050 209 I CA 0.029 61.382 61.300 0.089 0.000 1.245 209 I CB 0.672 38.729 38.000 0.094 0.000 1.405 209 I HN 0.395 nan 8.210 nan 0.000 0.478 210 L N 5.327 126.603 121.223 0.088 0.000 2.330 210 L HA 0.432 4.774 4.340 0.004 0.000 0.271 210 L C 0.461 177.342 176.870 0.019 0.000 1.013 210 L CA -0.873 53.962 54.840 -0.009 0.000 0.816 210 L CB 1.631 43.721 42.059 0.052 0.000 1.287 210 L HN 0.557 nan 8.230 nan 0.000 0.435 211 E N 1.399 121.453 120.200 -0.244 0.000 2.529 211 E HA -0.145 4.208 4.350 0.004 0.000 0.259 211 E C -1.426 175.310 176.600 0.227 0.000 0.966 211 E CA -0.109 56.342 56.400 0.086 0.000 0.937 211 E CB 0.509 30.203 29.700 -0.011 0.000 0.923 211 E HN 0.402 nan 8.360 nan 0.000 0.468 212 Y N 3.778 124.178 120.300 0.166 0.000 2.327 212 Y HA 0.432 4.985 4.550 0.004 0.000 0.336 212 Y C -0.820 175.118 175.900 0.063 0.000 1.035 212 Y CA -1.175 56.981 58.100 0.093 0.000 1.165 212 Y CB 0.999 39.508 38.460 0.083 0.000 1.181 212 Y HN 0.485 nan 8.280 nan 0.000 0.494 213 A N 9.079 131.793 122.820 -0.178 0.000 2.412 213 A HA 0.474 4.796 4.320 0.004 0.000 0.334 213 A C -2.173 175.127 177.584 -0.473 0.000 1.419 213 A CA -1.612 50.251 52.037 -0.290 0.000 0.930 213 A CB 0.277 19.222 19.000 -0.092 0.000 1.149 213 A HN 0.713 nan 8.150 nan 0.000 0.515 214 P HA -0.081 nan 4.420 nan 0.000 0.222 214 P C 0.758 177.952 177.300 -0.177 0.000 1.147 214 P CA 0.871 63.611 63.100 -0.600 0.000 0.790 214 P CB 0.202 31.612 31.700 -0.484 0.000 0.780 215 L N -2.072 119.070 121.223 -0.136 0.000 2.653 215 L HA 0.323 4.665 4.340 0.004 0.000 0.231 215 L C 1.183 178.038 176.870 -0.026 0.000 1.153 215 L CA 0.044 54.849 54.840 -0.059 0.000 0.933 215 L CB -0.955 41.070 42.059 -0.057 0.000 1.175 215 L HN 0.110 nan 8.230 nan 0.000 0.473 216 G N 0.972 109.762 108.800 -0.018 0.000 2.632 216 G HA2 -0.262 3.700 3.960 0.004 0.000 0.224 216 G HA3 -0.262 3.700 3.960 0.004 0.000 0.224 216 G C 0.026 174.930 174.900 0.007 0.000 1.341 216 G CA -0.205 44.903 45.100 0.013 0.000 0.880 216 G HN 0.284 nan 8.290 nan 0.000 0.566 217 T N -2.317 112.260 114.554 0.038 0.000 2.922 217 T HA 0.582 4.934 4.350 0.004 0.000 0.285 217 T C 1.545 176.287 174.700 0.070 0.000 1.005 217 T CA 0.310 62.439 62.100 0.048 0.000 1.061 217 T CB 1.726 70.643 68.868 0.083 0.000 1.007 217 T HN 1.356 nan 8.240 nan 0.000 0.502 218 V N 1.859 121.797 119.914 0.040 0.000 2.568 218 V HA -0.120 4.002 4.120 0.004 0.000 0.253 218 V C 2.009 178.226 176.094 0.206 0.000 1.072 218 V CA 1.794 64.141 62.300 0.079 0.000 1.084 218 V CB -1.440 30.368 31.823 -0.025 0.000 0.676 218 V HN 0.947 nan 8.190 nan 0.000 0.469 219 Y N 1.042 121.382 120.300 0.067 0.000 2.128 219 Y HA -0.244 4.309 4.550 0.005 0.000 0.284 219 Y C 2.759 178.700 175.900 0.067 0.000 1.154 219 Y CA 1.808 59.948 58.100 0.066 0.000 1.149 219 Y CB -0.103 38.373 38.460 0.026 0.000 0.976 219 Y HN 0.028 nan 8.280 nan 0.000 0.505 220 R N 0.653 121.276 120.500 0.205 0.000 2.075 220 R HA -0.178 4.164 4.340 0.004 0.000 0.232 220 R C 2.283 178.614 176.300 0.053 0.000 1.126 220 R CA 1.647 57.808 56.100 0.101 0.000 0.963 220 R CB -0.884 29.492 30.300 0.127 0.000 0.858 220 R HN 0.581 nan 8.270 nan 0.000 0.435 221 E N 0.340 120.607 120.200 0.112 0.000 2.118 221 E HA -0.205 4.147 4.350 0.004 0.000 0.195 221 E C 1.803 178.543 176.600 0.234 0.000 0.992 221 E CA 0.971 57.473 56.400 0.169 0.000 0.804 221 E CB 0.013 29.830 29.700 0.196 0.000 0.741 221 E HN 0.015 nan 8.360 nan 0.000 0.458 222 L N 1.241 122.549 121.223 0.143 0.000 2.056 222 L HA -0.173 4.169 4.340 0.004 0.000 0.207 222 L C 2.253 179.042 176.870 -0.135 0.000 1.078 222 L CA 1.711 56.485 54.840 -0.110 0.000 0.749 222 L CB -0.536 41.379 42.059 -0.240 0.000 0.901 222 L HN 0.166 nan 8.230 nan 0.000 0.433 223 Q N -0.914 118.783 119.800 -0.171 0.000 2.124 223 Q HA -0.219 4.123 4.340 0.004 0.000 0.202 223 Q C 2.086 178.048 176.000 -0.062 0.000 0.977 223 Q CA 1.621 57.331 55.803 -0.156 0.000 0.850 223 Q CB -0.000 28.629 28.738 -0.181 0.000 0.901 223 Q HN 0.537 nan 8.270 nan 0.000 0.429 224 K N 0.114 120.504 120.400 -0.017 0.000 2.076 224 K HA -0.005 4.317 4.320 0.004 0.000 0.204 224 K C 1.943 178.555 176.600 0.019 0.000 1.051 224 K CA 0.735 57.027 56.287 0.009 0.000 0.949 224 K CB 0.136 32.652 32.500 0.027 0.000 0.726 224 K HN 0.171 nan 8.250 nan 0.000 0.443 225 L N 0.282 121.539 121.223 0.057 0.000 2.446 225 L HA -0.006 4.336 4.340 0.004 0.000 0.219 225 L C 1.636 178.516 176.870 0.017 0.000 1.116 225 L CA 0.329 55.215 54.840 0.078 0.000 0.844 225 L CB 0.100 42.294 42.059 0.224 0.000 0.970 225 L HN 0.329 nan 8.230 nan 0.000 0.457 226 S N 0.332 116.009 115.700 -0.038 0.000 1.616 226 S HA -0.269 4.203 4.470 0.004 0.000 0.237 226 S C 0.383 174.902 174.600 -0.134 0.000 0.811 226 S CA 2.003 60.154 58.200 -0.082 0.000 1.381 226 S CB -0.784 62.378 63.200 -0.063 0.000 1.728 226 S HN 0.648 nan 8.310 nan 0.000 0.522 227 K N -0.294 120.033 120.400 -0.121 0.000 2.579 227 K HA 0.642 4.964 4.320 0.004 0.000 0.284 227 K C -1.252 175.353 176.600 0.008 0.000 0.990 227 K CA -0.999 55.182 56.287 -0.176 0.000 0.880 227 K CB 0.582 33.011 32.500 -0.119 0.000 1.488 227 K HN 0.126 nan 8.250 nan 0.000 0.425 228 F N 1.397 121.363 119.950 0.026 0.000 2.432 228 F HA 0.261 4.790 4.527 0.004 0.000 0.329 228 F C 0.403 176.206 175.800 0.005 0.000 1.076 228 F CA -1.077 56.916 58.000 -0.011 0.000 1.018 228 F CB 0.949 39.927 39.000 -0.038 0.000 1.201 228 F HN 0.707 nan 8.300 nan 0.000 0.489 229 D N -0.540 119.961 120.400 0.168 0.000 2.377 229 D HA 0.109 4.752 4.640 0.004 0.000 0.245 229 D C 0.489 176.862 176.300 0.123 0.000 1.196 229 D CA -0.316 53.741 54.000 0.094 0.000 0.962 229 D CB 0.514 41.321 40.800 0.011 0.000 1.127 229 D HN 0.629 nan 8.370 nan 0.000 0.471 230 E N -0.873 119.409 120.200 0.136 0.000 2.268 230 E HA -0.241 4.111 4.350 0.004 0.000 0.195 230 E C 1.636 178.171 176.600 -0.109 0.000 0.995 230 E CA 0.713 57.222 56.400 0.182 0.000 0.836 230 E CB -0.035 29.820 29.700 0.259 0.000 0.763 230 E HN 0.618 nan 8.360 nan 0.000 0.491 231 Q N 1.065 120.780 119.800 -0.142 0.000 2.187 231 Q HA -0.100 4.242 4.340 0.004 0.000 0.199 231 Q C 2.206 178.053 176.000 -0.255 0.000 0.957 231 Q CA 0.774 56.445 55.803 -0.221 0.000 0.857 231 Q CB 0.158 28.788 28.738 -0.180 0.000 0.929 231 Q HN 0.063 nan 8.270 nan 0.000 0.453 232 R N -0.545 119.788 120.500 -0.279 0.000 2.062 232 R HA -0.087 4.256 4.340 0.004 0.000 0.229 232 R C 1.868 177.833 176.300 -0.559 0.000 1.128 232 R CA 1.867 57.641 56.100 -0.543 0.000 0.960 232 R CB -0.302 29.590 30.300 -0.680 0.000 0.855 232 R HN 0.222 nan 8.270 nan 0.000 0.432 233 T N 1.080 115.555 114.554 -0.133 0.000 2.607 233 T HA -0.192 4.160 4.350 0.004 0.000 0.267 233 T C 1.911 176.741 174.700 0.218 0.000 1.049 233 T CA 1.747 63.998 62.100 0.252 0.000 1.162 233 T CB -0.553 68.637 68.868 0.537 0.000 0.863 233 T HN 0.487 nan 8.240 nan 0.000 0.424 234 A N 1.375 124.199 122.820 0.007 0.000 1.917 234 A HA -0.201 4.122 4.320 0.004 0.000 0.219 234 A C 2.564 180.129 177.584 -0.032 0.000 1.182 234 A CA 2.428 54.390 52.037 -0.125 0.000 0.633 234 A CB -1.429 17.241 19.000 -0.550 0.000 0.819 234 A HN 0.543 nan 8.150 nan 0.000 0.448 235 T N -1.196 113.292 114.554 -0.109 0.000 2.746 235 T HA -0.142 4.211 4.350 0.004 0.000 0.267 235 T C 1.782 176.534 174.700 0.086 0.000 1.039 235 T CA 1.634 63.689 62.100 -0.075 0.000 1.142 235 T CB -0.426 68.326 68.868 -0.194 0.000 0.866 235 T HN 0.505 nan 8.240 nan 0.000 0.444 236 Y N 1.029 121.349 120.300 0.033 0.000 2.242 236 Y HA 0.031 4.584 4.550 0.005 0.000 0.291 236 Y C 2.413 178.430 175.900 0.195 0.000 1.137 236 Y CA -0.530 57.627 58.100 0.096 0.000 1.181 236 Y CB -0.747 37.764 38.460 0.085 0.000 0.989 236 Y HN 0.172 nan 8.280 nan 0.000 0.527 237 I N -0.694 120.115 120.570 0.399 0.000 2.252 237 I HA -0.232 3.940 4.170 0.004 0.000 0.245 237 I C 2.125 178.358 176.117 0.193 0.000 1.102 237 I CA 1.386 62.862 61.300 0.293 0.000 1.385 237 I CB -1.602 36.578 38.000 0.300 0.000 1.064 237 I HN 0.161 nan 8.210 nan 0.000 0.414 238 T N 1.085 115.734 114.554 0.160 0.000 2.665 238 T HA -0.206 4.146 4.350 0.004 0.000 0.268 238 T C 1.748 176.520 174.700 0.119 0.000 1.035 238 T CA 1.602 63.770 62.100 0.115 0.000 1.151 238 T CB -0.237 68.675 68.868 0.075 0.000 0.862 238 T HN 0.456 nan 8.240 nan 0.000 0.438 239 E N 0.683 120.969 120.200 0.142 0.000 2.106 239 E HA -0.010 4.342 4.350 0.004 0.000 0.192 239 E C 2.306 178.979 176.600 0.121 0.000 0.984 239 E CA 0.689 57.173 56.400 0.141 0.000 0.806 239 E CB -0.295 29.498 29.700 0.154 0.000 0.750 239 E HN 0.404 nan 8.360 nan 0.000 0.458 240 L N 0.881 122.179 121.223 0.125 0.000 2.017 240 L HA -0.181 4.162 4.340 0.004 0.000 0.208 240 L C 2.634 179.535 176.870 0.051 0.000 1.073 240 L CA 1.167 56.058 54.840 0.084 0.000 0.745 240 L CB -0.447 41.673 42.059 0.102 0.000 0.894 240 L HN 0.132 nan 8.230 nan 0.000 0.432 241 A N 0.198 123.058 122.820 0.066 0.000 1.902 241 A HA -0.251 4.072 4.320 0.004 0.000 0.217 241 A C 2.003 179.600 177.584 0.021 0.000 1.181 241 A CA 2.234 54.294 52.037 0.038 0.000 0.623 241 A CB -0.913 18.126 19.000 0.065 0.000 0.818 241 A HN 0.538 nan 8.150 nan 0.000 0.443 242 N N 0.107 118.838 118.700 0.052 0.000 2.069 242 N HA -0.123 4.619 4.740 0.004 0.000 0.191 242 N C 2.004 177.472 175.510 -0.070 0.000 1.031 242 N CA 1.174 54.262 53.050 0.063 0.000 0.852 242 N CB -0.290 38.287 38.487 0.150 0.000 1.018 242 N HN 0.500 nan 8.380 nan 0.000 0.423 243 A N 1.191 123.912 122.820 -0.165 0.000 1.908 243 A HA -0.122 4.201 4.320 0.004 0.000 0.218 243 A C 2.144 179.673 177.584 -0.090 0.000 1.181 243 A CA 1.225 53.037 52.037 -0.375 0.000 0.627 243 A CB -0.710 18.216 19.000 -0.124 0.000 0.818 243 A HN 0.187 nan 8.150 nan 0.000 0.445 244 L N -0.958 120.245 121.223 -0.033 0.000 2.131 244 L HA -0.092 4.250 4.340 0.004 0.000 0.206 244 L C 2.819 179.585 176.870 -0.175 0.000 1.087 244 L CA 1.063 55.867 54.840 -0.060 0.000 0.767 244 L CB -0.459 41.529 42.059 -0.118 0.000 0.917 244 L HN 0.292 nan 8.230 nan 0.000 0.441 245 S N -0.562 115.072 115.700 -0.110 0.000 2.372 245 S HA -0.295 4.177 4.470 0.004 0.000 0.227 245 S C 1.923 176.558 174.600 0.058 0.000 1.044 245 S CA 1.891 60.072 58.200 -0.031 0.000 1.050 245 S CB -0.500 62.727 63.200 0.045 0.000 0.901 245 S HN 0.455 nan 8.310 nan 0.000 0.447 246 Y N 1.222 121.492 120.300 -0.051 0.000 2.165 246 Y HA -0.247 4.305 4.550 0.004 0.000 0.286 246 Y C 2.521 178.410 175.900 -0.019 0.000 1.155 246 Y CA 1.127 59.210 58.100 -0.027 0.000 1.164 246 Y CB -0.780 37.622 38.460 -0.098 0.000 0.978 246 Y HN 0.296 nan 8.280 nan 0.000 0.513 247 C N -0.204 119.046 119.300 -0.083 0.000 2.466 247 C HA -0.138 4.324 4.460 0.004 0.000 0.278 247 C C 2.559 177.560 174.990 0.017 0.000 1.288 247 C CA 1.276 60.212 59.018 -0.137 0.000 1.722 247 C CB -1.448 26.331 27.740 0.065 0.000 2.017 247 C HN 0.648 nan 8.230 nan 0.000 0.488 248 H N 0.587 119.638 119.070 -0.032 0.000 2.387 248 H HA -0.151 4.407 4.556 0.004 0.000 0.299 248 H C 2.432 177.732 175.328 -0.046 0.000 1.099 248 H CA 1.566 57.613 56.048 -0.002 0.000 1.315 248 H CB -0.041 29.746 29.762 0.043 0.000 1.380 248 H HN 0.588 nan 8.280 nan 0.000 0.513 249 S N 0.596 116.319 115.700 0.038 0.000 2.515 249 S HA -0.042 4.430 4.470 0.004 0.000 0.231 249 S C 1.379 175.916 174.600 -0.104 0.000 0.987 249 S CA 0.601 58.784 58.200 -0.028 0.000 0.936 249 S CB 0.130 63.312 63.200 -0.030 0.000 0.766 249 S HN 0.252 nan 8.310 nan 0.000 0.528 250 K N 0.490 120.787 120.400 -0.171 0.000 2.440 250 K HA 0.305 4.628 4.320 0.004 0.000 0.206 250 K C -0.063 176.478 176.600 -0.099 0.000 1.025 250 K CA -0.323 55.857 56.287 -0.179 0.000 1.135 250 K CB 0.220 32.528 32.500 -0.320 0.000 0.856 250 K HN 0.175 nan 8.250 nan 0.000 0.502 251 R N 0.100 120.568 120.500 -0.052 0.000 3.641 251 R HA -0.128 4.215 4.340 0.004 0.000 0.286 251 R C -0.806 175.484 176.300 -0.017 0.000 1.153 251 R CA 0.324 56.410 56.100 -0.023 0.000 0.775 251 R CB -2.317 27.978 30.300 -0.008 0.000 1.215 251 R HN -0.027 nan 8.270 nan 0.000 0.474 252 V N 1.306 121.208 119.914 -0.019 0.000 2.459 252 V HA 0.554 4.676 4.120 0.004 0.000 0.295 252 V C 0.487 176.686 176.094 0.174 0.000 1.029 252 V CA -0.567 61.744 62.300 0.018 0.000 0.874 252 V CB 1.826 33.566 31.823 -0.138 0.000 0.985 252 V HN 0.162 nan 8.190 nan 0.000 0.438 253 I N 4.187 124.882 120.570 0.207 0.000 2.465 253 I HA 0.441 4.613 4.170 0.004 0.000 0.291 253 I C -0.234 176.092 176.117 0.349 0.000 1.014 253 I CA -0.642 60.818 61.300 0.266 0.000 1.093 253 I CB 1.728 39.777 38.000 0.081 0.000 1.267 253 I HN 0.570 nan 8.210 nan 0.000 0.431 254 H N 6.131 125.383 119.070 0.302 0.000 2.511 254 H HA 0.424 4.982 4.556 0.004 0.000 0.346 254 H C 0.059 175.370 175.328 -0.028 0.000 1.128 254 H CA -0.212 55.870 56.048 0.058 0.000 1.342 254 H CB 1.447 31.125 29.762 -0.141 0.000 1.470 254 H HN 0.512 nan 8.280 nan 0.000 0.546 255 R N 0.894 121.308 120.500 -0.142 0.000 2.879 255 R HA -0.016 4.326 4.340 0.004 0.000 0.219 255 R C 0.021 176.386 176.300 0.109 0.000 1.167 255 R CA -0.316 55.751 56.100 -0.056 0.000 1.062 255 R CB -0.147 30.070 30.300 -0.138 0.000 1.093 255 R HN 0.782 nan 8.270 nan 0.000 0.510 256 D N 0.784 121.215 120.400 0.050 0.000 2.443 256 D HA 0.011 4.653 4.640 0.004 0.000 0.239 256 D C -0.128 176.193 176.300 0.035 0.000 1.136 256 D CA 0.366 54.414 54.000 0.081 0.000 0.879 256 D CB 0.355 41.215 40.800 0.098 0.000 1.195 256 D HN 0.236 nan 8.370 nan 0.000 0.443 257 I N 0.909 121.449 120.570 -0.049 0.000 2.355 257 I HA 0.253 4.426 4.170 0.004 0.000 0.288 257 I C 0.232 176.141 176.117 -0.347 0.000 0.999 257 I CA -0.797 60.370 61.300 -0.221 0.000 1.163 257 I CB 1.139 38.980 38.000 -0.264 0.000 1.316 257 I HN 0.149 nan 8.210 nan 0.000 0.454 258 K N 6.182 126.316 120.400 -0.443 0.000 2.267 258 K HA 0.501 4.823 4.320 0.004 0.000 0.246 258 K C -2.207 174.196 176.600 -0.329 0.000 0.954 258 K CA -1.750 54.098 56.287 -0.732 0.000 0.824 258 K CB 1.354 33.384 32.500 -0.784 0.000 1.167 258 K HN 0.065 nan 8.250 nan 0.000 0.431 259 P HA -0.200 nan 4.420 nan 0.000 0.217 259 P C 0.219 177.564 177.300 0.075 0.000 1.148 259 P CA 1.360 64.512 63.100 0.087 0.000 0.828 259 P CB 0.226 32.086 31.700 0.267 0.000 0.783 260 E N -0.941 119.243 120.200 -0.028 0.000 2.204 260 E HA -0.114 4.239 4.350 0.004 0.000 0.195 260 E C 1.031 177.562 176.600 -0.115 0.000 0.990 260 E CA 0.912 57.231 56.400 -0.135 0.000 0.821 260 E CB -0.805 28.709 29.700 -0.310 0.000 0.750 260 E HN 0.310 nan 8.360 nan 0.000 0.477 261 N N 0.004 118.630 118.700 -0.124 0.000 2.235 261 N HA 0.133 4.875 4.740 0.004 0.000 0.209 261 N C -0.697 174.760 175.510 -0.089 0.000 1.122 261 N CA 0.113 53.094 53.050 -0.114 0.000 0.845 261 N CB 0.573 38.977 38.487 -0.139 0.000 1.004 261 N HN 0.125 nan 8.380 nan 0.000 0.499 262 L N 1.231 122.415 121.223 -0.066 0.000 2.294 262 L HA 0.473 4.816 4.340 0.004 0.000 0.283 262 L C -0.169 176.665 176.870 -0.060 0.000 1.015 262 L CA -0.403 54.398 54.840 -0.065 0.000 0.831 262 L CB 1.489 43.511 42.059 -0.063 0.000 1.217 262 L HN -0.213 nan 8.230 nan 0.000 0.420 263 L N 3.896 125.087 121.223 -0.053 0.000 2.358 263 L HA 0.604 4.946 4.340 0.004 0.000 0.268 263 L C -0.512 176.316 176.870 -0.071 0.000 1.032 263 L CA -0.737 54.075 54.840 -0.046 0.000 0.805 263 L CB 1.869 43.915 42.059 -0.021 0.000 1.253 263 L HN 0.450 nan 8.230 nan 0.000 0.452 264 L N 0.730 121.911 121.223 -0.070 0.000 2.349 264 L HA 0.522 4.864 4.340 0.004 0.000 0.278 264 L C 0.520 177.339 176.870 -0.085 0.000 0.996 264 L CA -0.492 54.303 54.840 -0.075 0.000 0.825 264 L CB 1.666 43.684 42.059 -0.068 0.000 1.243 264 L HN 0.650 nan 8.230 nan 0.000 0.412 265 G N 0.559 109.316 108.800 -0.072 0.000 2.570 265 G HA2 0.177 4.139 3.960 0.004 0.000 0.276 265 G HA3 0.177 4.139 3.960 0.004 0.000 0.276 265 G C 1.008 175.850 174.900 -0.097 0.000 1.346 265 G CA 0.240 45.285 45.100 -0.091 0.000 1.034 265 G HN 0.709 nan 8.290 nan 0.000 0.512 266 S N -1.218 114.422 115.700 -0.100 0.000 2.423 266 S HA 0.051 4.523 4.470 0.004 0.000 0.231 266 S C 1.979 176.545 174.600 -0.057 0.000 1.014 266 S CA 1.212 59.360 58.200 -0.088 0.000 0.965 266 S CB -0.069 63.084 63.200 -0.079 0.000 0.785 266 S HN 0.983 nan 8.310 nan 0.000 0.495 267 A N 0.520 123.313 122.820 -0.045 0.000 2.379 267 A HA 0.631 4.954 4.320 0.004 0.000 0.236 267 A C 1.542 179.107 177.584 -0.032 0.000 1.272 267 A CA 0.238 52.253 52.037 -0.036 0.000 0.886 267 A CB -0.942 18.041 19.000 -0.030 0.000 0.962 267 A HN 1.423 nan 8.150 nan 0.000 0.504 268 G N 0.135 108.916 108.800 -0.033 0.000 2.136 268 G HA2 -0.221 3.742 3.960 0.004 0.000 0.242 268 G HA3 -0.221 3.742 3.960 0.004 0.000 0.242 268 G C -0.367 174.547 174.900 0.023 0.000 0.989 268 G CA 0.233 45.324 45.100 -0.016 0.000 0.682 268 G HN 0.648 nan 8.290 nan 0.000 0.522 269 E N -0.187 120.019 120.200 0.010 0.000 2.316 269 E HA 0.551 4.903 4.350 0.004 0.000 0.275 269 E C 0.735 177.341 176.600 0.010 0.000 1.029 269 E CA -0.721 55.697 56.400 0.031 0.000 0.871 269 E CB 1.231 30.942 29.700 0.019 0.000 1.022 269 E HN 0.465 nan 8.360 nan 0.000 0.418 270 L N 3.026 124.258 121.223 0.014 0.000 2.455 270 L HA 0.123 4.465 4.340 0.004 0.000 0.272 270 L C -0.510 176.352 176.870 -0.013 0.000 1.174 270 L CA 0.256 55.048 54.840 -0.080 0.000 0.869 270 L CB 0.188 42.164 42.059 -0.139 0.000 1.130 270 L HN 0.446 nan 8.230 nan 0.000 0.474 271 K N 7.014 127.400 120.400 -0.023 0.000 2.463 271 K HA 0.414 4.737 4.320 0.004 0.000 0.255 271 K C -1.021 175.599 176.600 0.035 0.000 0.942 271 K CA -0.674 55.633 56.287 0.034 0.000 0.814 271 K CB 2.061 34.585 32.500 0.039 0.000 1.122 271 K HN 0.534 nan 8.250 nan 0.000 0.425 272 I N 2.522 123.139 120.570 0.079 0.000 2.505 272 I HA -0.018 4.154 4.170 0.004 0.000 0.287 272 I C 1.080 177.288 176.117 0.152 0.000 1.104 272 I CA 0.219 61.555 61.300 0.061 0.000 1.387 272 I CB 0.908 38.958 38.000 0.084 0.000 1.404 272 I HN 0.810 nan 8.210 nan 0.000 0.528 273 A N 4.995 127.864 122.820 0.083 0.000 2.229 273 A HA 0.073 4.395 4.320 0.004 0.000 0.211 273 A C 0.489 178.157 177.584 0.140 0.000 1.193 273 A CA -0.063 52.051 52.037 0.129 0.000 0.879 273 A CB -0.051 18.966 19.000 0.030 0.000 0.911 273 A HN 0.745 nan 8.150 nan 0.000 0.492 274 D N -1.394 119.051 120.400 0.076 0.000 2.253 274 D HA 0.305 4.947 4.640 0.004 0.000 0.249 274 D C -0.349 176.066 176.300 0.191 0.000 1.049 274 D CA -0.794 53.207 54.000 0.002 0.000 0.929 274 D CB 0.433 41.195 40.800 -0.063 0.000 1.176 274 D HN 0.003 nan 8.370 nan 0.000 0.437 275 F N 0.059 119.935 119.950 -0.124 0.000 2.663 275 F HA 0.309 4.838 4.527 0.005 0.000 0.299 275 F C 1.824 177.374 175.800 -0.416 0.000 1.143 275 F CA -1.199 56.741 58.000 -0.100 0.000 1.387 275 F CB -0.467 38.579 39.000 0.077 0.000 1.019 275 F HN 0.554 nan 8.300 nan 0.000 0.523 276 G N -0.066 108.387 108.800 -0.578 0.000 3.263 276 G HA2 0.085 4.048 3.960 0.004 0.000 0.246 276 G HA3 0.085 4.048 3.960 0.004 0.000 0.246 276 G C -0.165 174.147 174.900 -0.980 0.000 0.982 276 G CA -0.318 44.395 45.100 -0.645 0.000 1.897 276 G HN 0.212 nan 8.290 nan 0.000 0.624 277 W N 0.098 121.176 121.300 -0.370 0.000 2.380 277 W HA 0.692 5.355 4.660 0.004 0.000 0.441 277 W C 0.578 176.996 176.519 -0.170 0.000 1.762 277 W CA -0.348 56.832 57.345 -0.276 0.000 1.905 277 W CB 0.926 30.293 29.460 -0.154 0.000 1.624 277 W HN 0.377 nan 8.180 nan 0.000 0.717 278 S N -1.536 114.255 115.700 0.151 0.000 2.604 278 S HA 0.193 4.665 4.470 0.004 0.000 0.296 278 S C -0.953 173.636 174.600 -0.018 0.000 1.097 278 S CA -0.468 57.745 58.200 0.022 0.000 0.883 278 S CB 1.166 64.342 63.200 -0.040 0.000 1.081 278 S HN 0.850 nan 8.310 nan 0.000 0.448 279 V N 1.814 121.717 119.914 -0.020 0.000 3.307 279 V HA 0.395 4.518 4.120 0.004 0.000 0.253 279 V C 0.293 176.448 176.094 0.103 0.000 1.149 279 V CA 1.765 64.076 62.300 0.019 0.000 1.112 279 V CB -0.983 30.853 31.823 0.023 0.000 0.777 279 V HN 1.040 nan 8.190 nan 0.000 0.464 291 G N 0.657 109.513 108.800 0.094 0.000 2.650 291 G HA2 0.186 4.148 3.960 0.004 0.000 0.686 291 G HA3 0.186 4.148 3.960 0.004 0.000 0.686 291 G C -0.741 174.254 174.900 0.159 0.000 1.205 291 G CA -0.029 45.129 45.100 0.096 0.000 0.781 291 G HN 0.885 nan 8.290 nan 0.000 0.648 292 T N 1.121 115.748 114.554 0.121 0.000 2.930 292 T HA 0.322 4.674 4.350 0.004 0.000 0.306 292 T C 1.908 176.653 174.700 0.076 0.000 1.045 292 T CA 0.358 62.526 62.100 0.115 0.000 1.134 292 T CB 0.630 69.565 68.868 0.112 0.000 0.961 292 T HN 0.514 nan 8.240 nan 0.000 0.545 293 L N 2.002 123.210 121.223 -0.026 0.000 2.567 293 L HA 0.075 4.417 4.340 0.004 0.000 0.225 293 L C 2.051 178.877 176.870 -0.073 0.000 1.119 293 L CA 0.185 54.967 54.840 -0.096 0.000 0.871 293 L CB -0.123 41.762 42.059 -0.289 0.000 1.036 293 L HN 0.642 nan 8.230 nan 0.000 0.459 294 D N 0.484 120.825 120.400 -0.099 0.000 2.203 294 D HA -0.224 4.419 4.640 0.004 0.000 0.199 294 D C 1.315 177.391 176.300 -0.373 0.000 0.997 294 D CA 1.878 55.703 54.000 -0.292 0.000 0.863 294 D CB 0.094 40.559 40.800 -0.559 0.000 0.928 294 D HN 0.424 nan 8.370 nan 0.000 0.458 295 Y N -0.353 119.998 120.300 0.085 0.000 2.467 295 Y HA 0.273 4.825 4.550 0.004 0.000 0.250 295 Y C 0.873 176.879 175.900 0.177 0.000 1.155 295 Y CA -0.312 57.862 58.100 0.123 0.000 1.249 295 Y CB 0.449 38.940 38.460 0.051 0.000 1.146 295 Y HN -0.211 nan 8.280 nan 0.000 0.524 296 L N 4.199 125.520 121.223 0.163 0.000 2.349 296 L HA 0.260 4.603 4.340 0.004 0.000 0.275 296 L C -2.140 174.584 176.870 -0.243 0.000 1.115 296 L CA -1.982 52.848 54.840 -0.018 0.000 0.820 296 L CB 0.770 42.770 42.059 -0.098 0.000 1.135 296 L HN -0.135 nan 8.230 nan 0.000 0.445 297 P HA 0.199 nan 4.420 nan 0.000 0.276 297 P C -2.410 174.288 177.300 -1.004 0.000 1.244 297 P CA -1.760 60.459 63.100 -1.468 0.000 0.801 297 P CB 0.537 31.593 31.700 -1.075 0.000 1.006 298 P HA -0.189 nan 4.420 nan 0.000 0.216 298 P C 1.570 178.530 177.300 -0.567 0.000 1.150 298 P CA 1.656 64.282 63.100 -0.791 0.000 0.837 298 P CB -0.219 30.946 31.700 -0.892 0.000 0.786 299 E N -0.403 119.472 120.200 -0.542 0.000 2.204 299 E HA -0.173 4.180 4.350 0.004 0.000 0.195 299 E C 1.764 178.244 176.600 -0.200 0.000 0.990 299 E CA 1.291 57.509 56.400 -0.305 0.000 0.821 299 E CB -1.024 28.543 29.700 -0.221 0.000 0.750 299 E HN 0.301 nan 8.360 nan 0.000 0.477 300 M N 0.627 120.064 119.600 -0.272 0.000 2.476 300 M HA 0.119 4.602 4.480 0.004 0.000 0.262 300 M C 2.394 178.597 176.300 -0.162 0.000 1.111 300 M CA 0.669 55.841 55.300 -0.214 0.000 1.127 300 M CB -0.015 32.394 32.600 -0.317 0.000 1.376 300 M HN 0.193 nan 8.290 nan 0.000 0.465 301 I N -2.969 117.465 120.570 -0.226 0.000 2.867 301 I HA 0.036 4.209 4.170 0.004 0.000 0.265 301 I C 1.273 177.357 176.117 -0.054 0.000 1.162 301 I CA 0.834 62.044 61.300 -0.150 0.000 1.471 301 I CB -0.335 37.456 38.000 -0.347 0.000 1.123 301 I HN 0.056 nan 8.210 nan 0.000 0.440 302 E N 1.946 122.059 120.200 -0.144 0.000 2.512 302 E HA 0.127 4.479 4.350 0.004 0.000 0.195 302 E C 1.021 177.631 176.600 0.017 0.000 1.083 302 E CA 0.391 56.765 56.400 -0.042 0.000 0.873 302 E CB -0.024 29.620 29.700 -0.094 0.000 0.897 302 E HN 0.715 nan 8.360 nan 0.000 0.514 303 G N 2.004 110.813 108.800 0.015 0.000 2.314 303 G HA2 -0.316 3.646 3.960 0.004 0.000 0.292 303 G HA3 -0.316 3.646 3.960 0.004 0.000 0.292 303 G C 0.059 174.975 174.900 0.026 0.000 1.059 303 G CA 0.589 45.710 45.100 0.035 0.000 0.982 303 G HN 0.132 nan 8.290 nan 0.000 0.505 304 R N -1.218 119.290 120.500 0.013 0.000 3.067 304 R HA 0.802 5.144 4.340 0.004 0.000 0.222 304 R C 1.053 177.370 176.300 0.028 0.000 1.551 304 R CA -0.945 55.159 56.100 0.006 0.000 1.034 304 R CB 0.444 30.728 30.300 -0.027 0.000 1.889 304 R HN 0.285 nan 8.270 nan 0.000 0.526 305 M N 1.952 121.547 119.600 -0.007 0.000 2.146 305 M HA 0.212 4.695 4.480 0.004 0.000 0.357 305 M C -0.949 175.346 176.300 -0.010 0.000 1.261 305 M CA 0.050 55.320 55.300 -0.049 0.000 1.106 305 M CB 0.885 33.455 32.600 -0.050 0.000 1.612 305 M HN 0.610 nan 8.290 nan 0.000 0.470 306 H N 0.469 119.539 119.070 0.001 0.000 2.690 306 H HA 0.795 5.353 4.556 0.004 0.000 0.368 306 H C -1.370 173.978 175.328 0.033 0.000 1.150 306 H CA -1.014 55.024 56.048 -0.016 0.000 1.174 306 H CB 1.288 31.017 29.762 -0.055 0.000 1.684 306 H HN 0.588 nan 8.280 nan 0.000 0.538 307 D N 1.238 121.722 120.400 0.140 0.000 2.989 307 D HA 0.072 4.714 4.640 0.004 0.000 0.284 307 D C 0.622 176.968 176.300 0.076 0.000 1.212 307 D CA -0.662 53.401 54.000 0.105 0.000 1.055 307 D CB -0.114 40.728 40.800 0.070 0.000 1.351 307 D HN 0.605 nan 8.370 nan 0.000 0.611 308 E N -0.111 120.083 120.200 -0.010 0.000 2.333 308 E HA -0.092 4.260 4.350 0.004 0.000 0.198 308 E C 1.409 178.091 176.600 0.136 0.000 1.007 308 E CA 0.924 57.254 56.400 -0.118 0.000 0.845 308 E CB -0.174 29.207 29.700 -0.532 0.000 0.766 308 E HN 0.203 nan 8.360 nan 0.000 0.507 309 K N 0.671 121.146 120.400 0.123 0.000 2.288 309 K HA 0.020 4.342 4.320 0.004 0.000 0.201 309 K C 2.000 178.704 176.600 0.175 0.000 1.048 309 K CA 0.356 56.739 56.287 0.160 0.000 0.956 309 K CB -0.315 32.253 32.500 0.113 0.000 0.746 309 K HN 0.120 nan 8.250 nan 0.000 0.461 310 V N 2.358 122.357 119.914 0.141 0.000 2.278 310 V HA -0.290 3.833 4.120 0.004 0.000 0.251 310 V C 1.624 177.843 176.094 0.209 0.000 1.062 310 V CA 2.091 64.464 62.300 0.123 0.000 1.038 310 V CB -0.342 31.521 31.823 0.066 0.000 0.646 310 V HN 0.279 nan 8.190 nan 0.000 0.447 311 D N -0.580 119.958 120.400 0.230 0.000 2.178 311 D HA -0.114 4.528 4.640 0.004 0.000 0.201 311 D C 2.056 178.468 176.300 0.187 0.000 0.980 311 D CA 0.843 54.978 54.000 0.226 0.000 0.842 311 D CB -0.159 40.826 40.800 0.309 0.000 0.948 311 D HN 0.253 nan 8.370 nan 0.000 0.472 312 L N -0.049 121.300 121.223 0.209 0.000 2.093 312 L HA -0.126 4.217 4.340 0.004 0.000 0.208 312 L C 2.302 179.272 176.870 0.167 0.000 1.085 312 L CA 0.974 55.913 54.840 0.166 0.000 0.755 312 L CB -1.071 41.092 42.059 0.174 0.000 0.904 312 L HN 0.356 nan 8.230 nan 0.000 0.435 313 W N 1.093 122.414 121.300 0.034 0.000 2.354 313 W HA -0.229 4.433 4.660 0.004 0.000 0.315 313 W C 2.452 178.974 176.519 0.006 0.000 1.206 313 W CA 1.719 59.072 57.345 0.012 0.000 1.290 313 W CB -0.232 29.224 29.460 -0.007 0.000 1.152 313 W HN 0.127 nan 8.180 nan 0.000 0.489 314 S N 1.560 117.392 115.700 0.219 0.000 2.368 314 S HA -0.264 4.208 4.470 0.004 0.000 0.226 314 S C 1.959 176.534 174.600 -0.042 0.000 1.044 314 S CA 1.992 60.254 58.200 0.104 0.000 1.062 314 S CB -0.944 62.323 63.200 0.111 0.000 0.931 314 S HN 0.293 nan 8.310 nan 0.000 0.440 315 L N 0.577 121.782 121.223 -0.030 0.000 2.079 315 L HA -0.120 4.222 4.340 0.004 0.000 0.210 315 L C 2.693 179.480 176.870 -0.138 0.000 1.081 315 L CA 1.331 56.136 54.840 -0.059 0.000 0.752 315 L CB -1.126 40.932 42.059 -0.001 0.000 0.896 315 L HN 0.460 nan 8.230 nan 0.000 0.433 316 G N -0.777 107.900 108.800 -0.205 0.000 2.394 316 G HA2 -0.155 3.807 3.960 0.004 0.000 0.215 316 G HA3 -0.155 3.807 3.960 0.004 0.000 0.215 316 G C 1.603 176.255 174.900 -0.414 0.000 1.165 316 G CA 0.658 45.572 45.100 -0.311 0.000 0.784 316 G HN 0.175 nan 8.290 nan 0.000 0.535 317 V N 0.943 120.569 119.914 -0.481 0.000 2.295 317 V HA -0.116 4.007 4.120 0.004 0.000 0.246 317 V C 2.917 178.842 176.094 -0.283 0.000 1.049 317 V CA 1.439 63.478 62.300 -0.434 0.000 1.024 317 V CB -0.429 31.218 31.823 -0.294 0.000 0.648 317 V HN 0.325 nan 8.190 nan 0.000 0.447 318 L N -0.815 120.237 121.223 -0.285 0.000 2.046 318 L HA -0.230 4.112 4.340 0.004 0.000 0.208 318 L C 2.697 179.131 176.870 -0.727 0.000 1.077 318 L CA 1.700 56.194 54.840 -0.578 0.000 0.747 318 L CB -0.725 40.973 42.059 -0.601 0.000 0.896 318 L HN 0.466 nan 8.230 nan 0.000 0.432 319 C N -0.750 118.340 119.300 -0.351 0.000 2.413 319 C HA -0.270 4.192 4.460 0.004 0.000 0.276 319 C C 2.852 177.798 174.990 -0.073 0.000 1.248 319 C CA 0.889 59.831 59.018 -0.127 0.000 1.742 319 C CB -0.673 27.029 27.740 -0.063 0.000 2.017 319 C HN 0.589 nan 8.230 nan 0.000 0.481 320 Y N 1.565 121.713 120.300 -0.253 0.000 2.145 320 Y HA -0.172 4.380 4.550 0.004 0.000 0.286 320 Y C 2.442 178.254 175.900 -0.146 0.000 1.145 320 Y CA 2.526 60.503 58.100 -0.205 0.000 1.148 320 Y CB -0.692 37.537 38.460 -0.385 0.000 0.981 320 Y HN 0.534 nan 8.280 nan 0.000 0.507 321 E N -0.594 119.619 120.200 0.022 0.000 2.077 321 E HA -0.206 4.147 4.350 0.004 0.000 0.193 321 E C 1.984 178.617 176.600 0.055 0.000 0.989 321 E CA 1.548 57.963 56.400 0.026 0.000 0.800 321 E CB -0.418 29.280 29.700 -0.003 0.000 0.746 321 E HN 0.399 nan 8.360 nan 0.000 0.452 322 F N 0.880 120.820 119.950 -0.017 0.000 2.120 322 F HA -0.182 4.348 4.527 0.004 0.000 0.300 322 F C 2.187 177.939 175.800 -0.079 0.000 1.095 322 F CA 1.014 58.974 58.000 -0.066 0.000 1.249 322 F CB -0.811 38.366 39.000 0.296 0.000 0.995 322 F HN 0.129 nan 8.300 nan 0.000 0.480 323 L N -1.435 119.899 121.223 0.184 0.000 2.209 323 L HA -0.067 4.276 4.340 0.004 0.000 0.207 323 L C 2.026 178.965 176.870 0.116 0.000 1.094 323 L CA 0.423 55.349 54.840 0.143 0.000 0.790 323 L CB -0.319 41.796 42.059 0.092 0.000 0.932 323 L HN -0.085 nan 8.230 nan 0.000 0.447 324 V N -1.280 118.619 119.914 -0.026 0.000 3.263 324 V HA 0.290 4.413 4.120 0.004 0.000 0.248 324 V C 1.563 177.676 176.094 0.031 0.000 1.145 324 V CA 0.987 63.304 62.300 0.027 0.000 1.107 324 V CB 0.464 32.065 31.823 -0.369 0.000 0.797 324 V HN 0.576 nan 8.190 nan 0.000 0.467 325 G N 1.346 110.127 108.800 -0.033 0.000 2.179 325 G HA2 -0.199 3.763 3.960 0.004 0.000 0.220 325 G HA3 -0.199 3.763 3.960 0.004 0.000 0.220 325 G C 0.138 175.027 174.900 -0.019 0.000 0.990 325 G CA 0.280 45.344 45.100 -0.059 0.000 0.646 325 G HN 0.703 nan 8.290 nan 0.000 0.517 326 K N -0.847 119.571 120.400 0.030 0.000 2.575 326 K HA 0.678 5.001 4.320 0.004 0.000 0.279 326 K C -3.521 173.120 176.600 0.070 0.000 0.969 326 K CA -2.156 54.156 56.287 0.041 0.000 0.868 326 K CB 2.513 35.031 32.500 0.031 0.000 1.457 326 K HN -0.015 nan 8.250 nan 0.000 0.426 327 P HA 0.150 nan 4.420 nan 0.000 0.274 327 P C -2.063 174.970 177.300 -0.445 0.000 1.231 327 P CA -1.552 61.409 63.100 -0.233 0.000 0.790 327 P CB 0.213 31.673 31.700 -0.400 0.000 0.951 328 P HA -0.041 nan 4.420 nan 0.000 0.226 328 P C 0.251 176.865 177.300 -1.143 0.000 1.153 328 P CA 1.393 63.476 63.100 -1.696 0.000 0.777 328 P CB -0.136 29.897 31.700 -2.780 0.000 0.794 329 F N -0.615 119.111 119.950 -0.374 0.000 2.654 329 F HA 0.317 4.847 4.527 0.004 0.000 0.303 329 F C 1.009 176.714 175.800 -0.160 0.000 1.099 329 F CA -1.268 56.603 58.000 -0.214 0.000 1.270 329 F CB -0.520 38.377 39.000 -0.171 0.000 1.024 329 F HN -0.165 nan 8.300 nan 0.000 0.548 330 E N 1.740 121.896 120.200 -0.073 0.000 2.502 330 E HA 0.356 4.708 4.350 0.004 0.000 0.261 330 E C -0.102 176.496 176.600 -0.002 0.000 0.974 330 E CA 0.183 56.557 56.400 -0.042 0.000 0.936 330 E CB 0.587 30.257 29.700 -0.049 0.000 0.926 330 E HN 0.337 nan 8.360 nan 0.000 0.459 331 A N 3.855 126.680 122.820 0.009 0.000 2.599 331 A HA 0.292 4.615 4.320 0.004 0.000 0.290 331 A C -0.230 177.371 177.584 0.029 0.000 1.101 331 A CA -0.764 51.287 52.037 0.022 0.000 0.674 331 A CB 1.214 20.232 19.000 0.030 0.000 1.277 331 A HN 0.748 nan 8.150 nan 0.000 0.419 332 N N 0.446 119.165 118.700 0.033 0.000 2.383 332 N HA 0.066 4.808 4.740 0.004 0.000 0.192 332 N C -0.226 175.314 175.510 0.049 0.000 1.141 332 N CA 1.265 54.338 53.050 0.037 0.000 0.851 332 N CB 0.438 38.944 38.487 0.031 0.000 0.976 332 N HN 0.867 nan 8.380 nan 0.000 0.465 333 T N -4.270 110.320 114.554 0.060 0.000 3.012 333 T HA 0.109 4.462 4.350 0.004 0.000 0.330 333 T C 0.506 175.279 174.700 0.121 0.000 1.321 333 T CA -0.799 61.356 62.100 0.092 0.000 1.067 333 T CB 1.298 70.216 68.868 0.084 0.000 1.235 333 T HN -0.016 nan 8.240 nan 0.000 0.479 334 Y N 2.424 122.740 120.300 0.027 0.000 2.029 334 Y HA -0.334 4.219 4.550 0.004 0.000 0.269 334 Y C 2.514 178.450 175.900 0.060 0.000 1.201 334 Y CA 2.615 60.739 58.100 0.038 0.000 1.115 334 Y CB -0.318 38.152 38.460 0.017 0.000 0.945 334 Y HN 0.801 nan 8.280 nan 0.000 0.497 335 Q N 0.082 120.041 119.800 0.266 0.000 2.079 335 Q HA -0.148 4.194 4.340 0.004 0.000 0.200 335 Q C 2.133 178.203 176.000 0.117 0.000 0.974 335 Q CA 1.859 57.768 55.803 0.176 0.000 0.840 335 Q CB -0.227 28.577 28.738 0.110 0.000 0.898 335 Q HN 0.603 nan 8.270 nan 0.000 0.430 336 E N -0.114 120.137 120.200 0.086 0.000 2.026 336 E HA -0.239 4.113 4.350 0.004 0.000 0.206 336 E C 2.049 178.679 176.600 0.049 0.000 1.028 336 E CA 1.821 58.259 56.400 0.063 0.000 0.845 336 E CB -0.337 29.393 29.700 0.050 0.000 0.772 336 E HN 0.307 nan 8.360 nan 0.000 0.462 337 T N 0.427 114.991 114.554 0.017 0.000 2.737 337 T HA -0.247 4.106 4.350 0.004 0.000 0.269 337 T C 1.580 176.232 174.700 -0.080 0.000 1.040 337 T CA 1.608 63.691 62.100 -0.029 0.000 1.142 337 T CB -0.547 68.276 68.868 -0.075 0.000 0.861 337 T HN 0.270 nan 8.240 nan 0.000 0.456 338 Y N 1.788 121.957 120.300 -0.219 0.000 2.081 338 Y HA -0.240 4.312 4.550 0.004 0.000 0.280 338 Y C 2.407 178.221 175.900 -0.143 0.000 1.163 338 Y CA 1.676 59.644 58.100 -0.220 0.000 1.135 338 Y CB -0.169 38.184 38.460 -0.179 0.000 0.970 338 Y HN 0.065 nan 8.280 nan 0.000 0.498 339 K N -0.404 120.069 120.400 0.122 0.000 2.057 339 K HA -0.150 4.172 4.320 0.004 0.000 0.206 339 K C 2.270 178.840 176.600 -0.050 0.000 1.050 339 K CA 1.339 57.660 56.287 0.056 0.000 0.935 339 K CB -0.111 32.446 32.500 0.093 0.000 0.715 339 K HN 0.257 nan 8.250 nan 0.000 0.439 340 R N 0.462 120.940 120.500 -0.036 0.000 2.081 340 R HA -0.116 4.226 4.340 0.004 0.000 0.235 340 R C 2.296 178.466 176.300 -0.217 0.000 1.131 340 R CA 1.377 57.473 56.100 -0.006 0.000 0.960 340 R CB -0.488 29.893 30.300 0.135 0.000 0.856 340 R HN 0.244 nan 8.270 nan 0.000 0.436 341 I N 0.215 120.508 120.570 -0.461 0.000 2.202 341 I HA -0.262 3.911 4.170 0.004 0.000 0.242 341 I C 2.712 178.537 176.117 -0.487 0.000 1.091 341 I CA 1.252 62.069 61.300 -0.804 0.000 1.368 341 I CB -0.344 37.258 38.000 -0.663 0.000 1.058 341 I HN 0.142 nan 8.210 nan 0.000 0.410 342 S N 0.849 116.306 115.700 -0.405 0.000 2.399 342 S HA -0.154 4.318 4.470 0.004 0.000 0.231 342 S C 2.073 176.630 174.600 -0.072 0.000 1.022 342 S CA 1.325 59.373 58.200 -0.253 0.000 0.983 342 S CB -0.193 62.801 63.200 -0.343 0.000 0.803 342 S HN 0.363 nan 8.310 nan 0.000 0.480 343 R N -0.053 120.391 120.500 -0.093 0.000 2.276 343 R HA 0.239 4.581 4.340 0.004 0.000 0.196 343 R C 0.394 176.710 176.300 0.028 0.000 0.961 343 R CA 0.573 56.643 56.100 -0.050 0.000 1.024 343 R CB 0.115 30.395 30.300 -0.035 0.000 0.940 343 R HN 0.258 nan 8.270 nan 0.000 0.480 344 V N 1.990 121.943 119.914 0.064 0.000 5.961 344 V HA -0.236 3.887 4.120 0.004 0.000 0.311 344 V C -0.135 176.188 176.094 0.380 0.000 0.552 344 V CA 1.339 63.813 62.300 0.291 0.000 0.641 344 V CB -1.804 30.251 31.823 0.387 0.000 0.286 344 V HN 0.479 nan 8.190 nan 0.000 0.939 345 E N 1.477 121.884 120.200 0.346 0.000 1.993 345 E HA 0.588 4.941 4.350 0.004 0.000 0.271 345 E C -0.241 176.541 176.600 0.303 0.000 1.008 345 E CA -0.588 55.932 56.400 0.201 0.000 0.814 345 E CB 0.543 30.303 29.700 0.100 0.000 1.098 345 E HN 0.656 nan 8.360 nan 0.000 0.407 346 F N 0.425 120.334 119.950 -0.068 0.000 2.715 346 F HA 0.717 5.246 4.527 0.004 0.000 0.318 346 F C -0.938 174.653 175.800 -0.349 0.000 1.141 346 F CA -0.887 56.919 58.000 -0.323 0.000 0.950 346 F CB 1.366 39.911 39.000 -0.757 0.000 1.374 346 F HN 0.064 nan 8.300 nan 0.000 0.477 347 T N -1.599 112.795 114.554 -0.268 0.000 2.868 347 T HA 0.686 5.039 4.350 0.004 0.000 0.306 347 T C -1.505 173.077 174.700 -0.197 0.000 1.224 347 T CA -0.700 61.200 62.100 -0.335 0.000 1.012 347 T CB 1.609 70.375 68.868 -0.171 0.000 1.221 347 T HN 0.523 nan 8.240 nan 0.000 0.499 348 F N 1.482 121.459 119.950 0.046 0.000 2.399 348 F HA 0.599 5.128 4.527 0.004 0.000 0.334 348 F C -1.948 173.744 175.800 -0.180 0.000 1.097 348 F CA -2.104 55.877 58.000 -0.033 0.000 1.076 348 F CB 0.394 39.345 39.000 -0.081 0.000 1.162 348 F HN 0.385 nan 8.300 nan 0.000 0.495 349 P HA 0.095 nan 4.420 nan 0.000 0.272 349 P C 0.258 177.296 177.300 -0.437 0.000 1.223 349 P CA -0.137 62.708 63.100 -0.426 0.000 0.784 349 P CB 0.715 31.823 31.700 -0.986 0.000 0.923 350 D N 0.826 121.073 120.400 -0.256 0.000 2.190 350 D HA -0.159 4.483 4.640 0.004 0.000 0.200 350 D C 1.403 177.639 176.300 -0.106 0.000 0.992 350 D CA 1.387 55.314 54.000 -0.121 0.000 0.854 350 D CB -0.410 40.385 40.800 -0.009 0.000 0.936 350 D HN 0.515 nan 8.370 nan 0.000 0.462 351 F N -0.315 119.629 119.950 -0.011 0.000 2.802 351 F HA 0.169 4.698 4.527 0.004 0.000 0.300 351 F C 0.633 176.410 175.800 -0.039 0.000 1.168 351 F CA -0.442 57.547 58.000 -0.019 0.000 1.433 351 F CB -0.791 38.200 39.000 -0.015 0.000 1.115 351 F HN -0.345 nan 8.300 nan 0.000 0.582 352 V N 2.563 122.338 119.914 -0.231 0.000 2.488 352 V HA 0.205 4.328 4.120 0.004 0.000 0.277 352 V C 0.823 176.801 176.094 -0.193 0.000 1.046 352 V CA -0.394 61.791 62.300 -0.192 0.000 0.986 352 V CB 0.768 32.379 31.823 -0.354 0.000 0.989 352 V HN 0.495 nan 8.190 nan 0.000 0.475 353 T N 0.856 115.334 114.554 -0.127 0.000 2.849 353 T HA 0.193 4.545 4.350 0.004 0.000 0.284 353 T C 1.135 175.701 174.700 -0.223 0.000 1.004 353 T CA 0.029 62.069 62.100 -0.099 0.000 1.021 353 T CB 1.099 69.997 68.868 0.050 0.000 1.013 353 T HN 0.806 nan 8.240 nan 0.000 0.527 354 E N 1.056 121.173 120.200 -0.138 0.000 2.118 354 E HA -0.128 4.225 4.350 0.004 0.000 0.195 354 E C 2.088 178.598 176.600 -0.150 0.000 0.992 354 E CA 1.510 57.823 56.400 -0.145 0.000 0.804 354 E CB -0.964 28.702 29.700 -0.057 0.000 0.741 354 E HN 0.901 nan 8.360 nan 0.000 0.458 355 G N 0.471 109.225 108.800 -0.077 0.000 2.403 355 G HA2 -0.162 3.800 3.960 0.004 0.000 0.216 355 G HA3 -0.162 3.800 3.960 0.004 0.000 0.216 355 G C 1.647 176.238 174.900 -0.515 0.000 1.154 355 G CA 0.770 45.868 45.100 -0.004 0.000 0.784 355 G HN 0.419 nan 8.290 nan 0.000 0.538 356 A N 1.045 123.213 122.820 -1.086 0.000 1.858 356 A HA -0.003 4.320 4.320 0.004 0.000 0.216 356 A C 2.402 179.508 177.584 -0.797 0.000 1.190 356 A CA 1.634 52.806 52.037 -1.442 0.000 0.617 356 A CB -0.476 17.829 19.000 -1.158 0.000 0.827 356 A HN 0.314 nan 8.150 nan 0.000 0.443 357 R N -0.662 119.404 120.500 -0.724 0.000 2.096 357 R HA -0.229 4.113 4.340 0.004 0.000 0.240 357 R C 2.034 178.135 176.300 -0.332 0.000 1.139 357 R CA 1.955 57.573 56.100 -0.805 0.000 0.952 357 R CB -0.543 29.247 30.300 -0.850 0.000 0.854 357 R HN 0.744 nan 8.270 nan 0.000 0.436 358 D N 0.113 120.378 120.400 -0.223 0.000 2.144 358 D HA -0.161 4.481 4.640 0.004 0.000 0.199 358 D C 1.789 178.068 176.300 -0.034 0.000 0.984 358 D CA 0.687 54.665 54.000 -0.037 0.000 0.834 358 D CB 0.088 40.936 40.800 0.080 0.000 0.955 358 D HN 0.046 nan 8.370 nan 0.000 0.465 359 L N 0.148 121.228 121.223 -0.239 0.000 2.072 359 L HA 0.068 4.410 4.340 0.004 0.000 0.205 359 L C 1.906 178.665 176.870 -0.185 0.000 1.079 359 L CA 1.379 55.993 54.840 -0.377 0.000 0.752 359 L CB -0.412 41.220 42.059 -0.711 0.000 0.906 359 L HN 0.188 nan 8.230 nan 0.000 0.436 360 I N -1.046 119.429 120.570 -0.158 0.000 2.202 360 I HA -0.246 3.926 4.170 0.004 0.000 0.242 360 I C 2.347 178.526 176.117 0.104 0.000 1.091 360 I CA 1.269 62.552 61.300 -0.029 0.000 1.368 360 I CB -0.463 37.601 38.000 0.107 0.000 1.058 360 I HN 0.164 nan 8.210 nan 0.000 0.410 361 S N 0.563 116.403 115.700 0.232 0.000 2.383 361 S HA -0.179 4.293 4.470 0.004 0.000 0.229 361 S C 2.022 176.716 174.600 0.158 0.000 1.030 361 S CA 1.280 59.640 58.200 0.267 0.000 1.002 361 S CB -0.336 63.005 63.200 0.236 0.000 0.829 361 S HN 0.389 nan 8.310 nan 0.000 0.467 362 R N 0.353 120.913 120.500 0.099 0.000 2.148 362 R HA 0.126 4.468 4.340 0.004 0.000 0.223 362 R C 1.941 178.294 176.300 0.090 0.000 1.088 362 R CA 0.768 56.925 56.100 0.096 0.000 0.985 362 R CB -0.270 30.086 30.300 0.094 0.000 0.880 362 R HN 0.368 nan 8.270 nan 0.000 0.451 363 L N 0.233 121.483 121.223 0.045 0.000 2.202 363 L HA 0.048 4.390 4.340 0.004 0.000 0.205 363 L C 0.871 177.755 176.870 0.024 0.000 1.083 363 L CA 0.360 55.216 54.840 0.026 0.000 0.790 363 L CB 0.106 42.135 42.059 -0.050 0.000 0.942 363 L HN 0.070 nan 8.230 nan 0.000 0.452 364 L N 1.526 122.719 121.223 -0.050 0.000 2.399 364 L HA 0.133 4.476 4.340 0.004 0.000 0.257 364 L C -0.363 176.681 176.870 0.290 0.000 1.236 364 L CA -0.080 54.686 54.840 -0.124 0.000 1.144 364 L CB -0.263 41.571 42.059 -0.376 0.000 1.379 364 L HN -0.051 nan 8.230 nan 0.000 0.414 365 K N 0.251 120.899 120.400 0.412 0.000 2.307 365 K HA 0.179 4.502 4.320 0.004 0.000 0.263 365 K C 0.892 177.706 176.600 0.357 0.000 0.973 365 K CA -0.443 56.051 56.287 0.345 0.000 0.846 365 K CB 0.737 33.375 32.500 0.230 0.000 1.100 365 K HN 0.150 nan 8.250 nan 0.000 0.438 366 H N 2.295 121.486 119.070 0.201 0.000 2.352 366 H HA -0.117 4.442 4.556 0.004 0.000 0.299 366 H C -0.129 175.201 175.328 0.003 0.000 1.097 366 H CA 1.357 57.436 56.048 0.052 0.000 1.311 366 H CB 0.590 30.361 29.762 0.014 0.000 1.377 366 H HN 0.440 nan 8.280 nan 0.000 0.504 367 N N 1.051 119.840 118.700 0.148 0.000 2.406 367 N HA 0.022 4.764 4.740 0.004 0.000 0.251 367 N C -1.901 173.646 175.510 0.060 0.000 1.069 367 N CA -1.714 51.385 53.050 0.081 0.000 0.947 367 N CB 1.409 39.962 38.487 0.109 0.000 1.111 367 N HN 0.087 nan 8.380 nan 0.000 0.497 368 P HA -0.159 nan 4.420 nan 0.000 0.216 368 P C 1.060 178.403 177.300 0.072 0.000 1.154 368 P CA 1.555 64.683 63.100 0.047 0.000 0.865 368 P CB 0.108 31.817 31.700 0.016 0.000 0.789 369 S N -1.188 114.547 115.700 0.059 0.000 2.507 369 S HA -0.128 4.344 4.470 0.004 0.000 0.235 369 S C 1.609 176.253 174.600 0.073 0.000 0.988 369 S CA 0.692 58.929 58.200 0.062 0.000 0.944 369 S CB -0.910 62.319 63.200 0.047 0.000 0.762 369 S HN 0.207 nan 8.310 nan 0.000 0.526 370 Q N 0.689 120.540 119.800 0.085 0.000 2.425 370 Q HA 0.216 4.559 4.340 0.004 0.000 0.204 370 Q C 0.305 176.369 176.000 0.107 0.000 0.933 370 Q CA 0.148 56.006 55.803 0.092 0.000 0.939 370 Q CB -0.028 28.769 28.738 0.098 0.000 1.044 370 Q HN 0.590 nan 8.270 nan 0.000 0.513 371 R N 2.024 122.594 120.500 0.117 0.000 2.491 371 R HA 0.148 4.490 4.340 0.004 0.000 0.283 371 R C -2.154 174.215 176.300 0.116 0.000 1.072 371 R CA -1.388 54.789 56.100 0.129 0.000 1.048 371 R CB 0.095 30.486 30.300 0.152 0.000 0.983 371 R HN -0.010 nan 8.270 nan 0.000 0.450 372 P HA 0.015 nan 4.420 nan 0.000 0.274 372 P C -0.298 177.069 177.300 0.112 0.000 1.260 372 P CA 0.012 63.177 63.100 0.108 0.000 0.793 372 P CB 0.599 32.366 31.700 0.112 0.000 1.048 373 M N 0.137 119.801 119.600 0.108 0.000 2.368 373 M HA 0.224 4.706 4.480 0.004 0.000 0.311 373 M C 1.583 177.945 176.300 0.104 0.000 1.168 373 M CA -0.559 54.809 55.300 0.114 0.000 1.044 373 M CB 0.476 33.140 32.600 0.107 0.000 1.506 373 M HN 0.227 nan 8.290 nan 0.000 0.475 374 L N 0.607 121.887 121.223 0.095 0.000 2.127 374 L HA -0.207 4.136 4.340 0.004 0.000 0.211 374 L C 2.609 179.525 176.870 0.076 0.000 1.089 374 L CA 1.512 56.390 54.840 0.063 0.000 0.757 374 L CB -0.686 41.375 42.059 0.003 0.000 0.899 374 L HN 0.728 nan 8.230 nan 0.000 0.434 375 R N 0.850 121.398 120.500 0.081 0.000 2.096 375 R HA -0.190 4.152 4.340 0.004 0.000 0.235 375 R C 1.860 178.215 176.300 0.092 0.000 1.127 375 R CA 1.678 57.826 56.100 0.081 0.000 0.968 375 R CB -0.198 30.147 30.300 0.075 0.000 0.861 375 R HN 0.425 nan 8.270 nan 0.000 0.440 376 E N 0.164 120.424 120.200 0.100 0.000 2.204 376 E HA -0.104 4.249 4.350 0.004 0.000 0.194 376 E C 1.961 178.656 176.600 0.159 0.000 0.989 376 E CA 1.078 57.550 56.400 0.119 0.000 0.824 376 E CB 0.167 29.937 29.700 0.116 0.000 0.756 376 E HN 0.174 nan 8.360 nan 0.000 0.477 377 V N 1.281 121.277 119.914 0.138 0.000 2.323 377 V HA -0.212 3.910 4.120 0.004 0.000 0.244 377 V C 2.212 178.404 176.094 0.164 0.000 1.041 377 V CA 1.319 63.706 62.300 0.145 0.000 1.025 377 V CB -0.304 31.579 31.823 0.101 0.000 0.656 377 V HN 0.261 nan 8.190 nan 0.000 0.451 378 L N 0.570 121.869 121.223 0.126 0.000 2.131 378 L HA -0.162 4.180 4.340 0.004 0.000 0.210 378 L C 2.041 178.980 176.870 0.115 0.000 1.092 378 L CA 1.692 56.599 54.840 0.111 0.000 0.759 378 L CB -0.436 41.675 42.059 0.087 0.000 0.903 378 L HN 0.580 nan 8.230 nan 0.000 0.435 379 E N -1.719 118.554 120.200 0.122 0.000 2.423 379 E HA 0.029 4.381 4.350 0.004 0.000 0.198 379 E C 0.374 177.049 176.600 0.125 0.000 1.038 379 E CA -0.337 56.123 56.400 0.100 0.000 1.011 379 E CB -0.087 29.656 29.700 0.071 0.000 1.118 379 E HN 0.300 nan 8.360 nan 0.000 0.451 380 H N 1.784 120.909 119.070 0.090 0.000 2.722 380 H HA 0.093 4.652 4.556 0.004 0.000 0.328 380 H C -1.714 173.684 175.328 0.118 0.000 1.067 380 H CA -1.841 54.277 56.048 0.116 0.000 1.447 380 H CB 1.651 31.510 29.762 0.161 0.000 1.469 380 H HN -0.051 nan 8.280 nan 0.000 0.544 381 P HA -0.164 nan 4.420 nan 0.000 0.216 381 P C 1.405 178.810 177.300 0.176 0.000 1.150 381 P CA 1.144 64.240 63.100 -0.007 0.000 0.843 381 P CB -0.123 31.517 31.700 -0.101 0.000 0.787 382 W N 0.089 121.550 121.300 0.270 0.000 2.363 382 W HA -0.141 4.522 4.660 0.004 0.000 0.296 382 W C 1.838 178.455 176.519 0.163 0.000 1.212 382 W CA 1.248 58.739 57.345 0.244 0.000 1.260 382 W CB -0.556 29.072 29.460 0.279 0.000 1.131 382 W HN -0.226 nan 8.180 nan 0.000 0.530 383 I N 0.598 121.341 120.570 0.288 0.000 2.193 383 I HA -0.255 3.918 4.170 0.004 0.000 0.240 383 I C 2.638 178.718 176.117 -0.062 0.000 1.084 383 I CA 2.267 63.589 61.300 0.037 0.000 1.365 383 I CB -1.908 36.207 38.000 0.192 0.000 1.064 383 I HN 0.133 nan 8.210 nan 0.000 0.410 384 T N -0.175 114.389 114.554 0.016 0.000 2.833 384 T HA -0.080 4.272 4.350 0.004 0.000 0.269 384 T C 1.926 176.585 174.700 -0.068 0.000 1.054 384 T CA 1.211 63.301 62.100 -0.018 0.000 1.135 384 T CB -0.460 68.413 68.868 0.009 0.000 0.869 384 T HN 0.285 nan 8.240 nan 0.000 0.466 385 A N 1.729 124.493 122.820 -0.092 0.000 2.014 385 A HA 0.075 4.397 4.320 0.004 0.000 0.218 385 A C 2.342 179.807 177.584 -0.197 0.000 1.163 385 A CA 1.058 53.023 52.037 -0.120 0.000 0.652 385 A CB -0.280 18.664 19.000 -0.094 0.000 0.808 385 A HN 0.590 nan 8.150 nan 0.000 0.449 386 N N -1.194 117.316 118.700 -0.317 0.000 2.317 386 N HA 0.064 4.806 4.740 0.004 0.000 0.199 386 N C 0.393 175.723 175.510 -0.299 0.000 1.145 386 N CA 0.202 53.020 53.050 -0.385 0.000 0.882 386 N CB 0.362 38.406 38.487 -0.738 0.000 1.113 386 N HN 0.290 nan 8.380 nan 0.000 0.486 387 S N -0.058 115.496 115.700 -0.243 0.000 2.585 387 S HA 0.220 4.692 4.470 0.004 0.000 0.273 387 S C 1.144 175.669 174.600 -0.124 0.000 1.339 387 S CA -0.216 57.883 58.200 -0.169 0.000 1.028 387 S CB 0.991 64.128 63.200 -0.104 0.000 0.906 387 S HN 0.090 nan 8.310 nan 0.000 0.528 388 S N 1.911 117.545 115.700 -0.110 0.000 2.503 388 S HA 0.220 4.693 4.470 0.004 0.000 0.215 388 S C 0.466 175.033 174.600 -0.056 0.000 1.003 388 S CA 0.080 58.228 58.200 -0.087 0.000 0.910 388 S CB 0.094 63.234 63.200 -0.100 0.000 0.790 388 S HN 0.603 nan 8.310 nan 0.000 0.514 389 K N 1.848 122.224 120.400 -0.041 0.000 2.156 389 K HA 0.429 4.752 4.320 0.004 0.000 0.254 389 K C -2.954 173.643 176.600 -0.005 0.000 0.950 389 K CA -2.320 53.959 56.287 -0.014 0.000 0.849 389 K CB 1.210 33.715 32.500 0.007 0.000 1.100 389 K HN -0.061 nan 8.250 nan 0.000 0.434 390 P HA 0.103 nan 4.420 nan 0.000 0.278 390 P C -1.097 176.223 177.300 0.033 0.000 1.258 390 P CA -0.630 62.478 63.100 0.013 0.000 0.811 390 P CB 0.902 32.608 31.700 0.010 0.000 1.063 391 S N 0.116 115.841 115.700 0.040 0.000 3.729 391 S HA 0.153 4.625 4.470 0.004 0.000 0.235 391 S C 0.316 174.954 174.600 0.062 0.000 1.367 391 S CA -0.671 57.563 58.200 0.057 0.000 0.907 391 S CB -1.326 61.910 63.200 0.060 0.000 1.471 391 S HN 0.275 nan 8.310 nan 0.000 0.476 392 N N 1.736 120.479 118.700 0.071 0.000 2.434 392 N HA 0.110 4.852 4.740 0.004 0.000 0.268 392 N C 0.473 176.041 175.510 0.098 0.000 1.256 392 N CA -0.234 52.864 53.050 0.080 0.000 0.914 392 N CB 0.328 38.868 38.487 0.088 0.000 1.088 392 N HN 0.596 nan 8.380 nan 0.000 0.478 393 C N 1.978 121.331 119.300 0.087 0.000 2.480 393 C HA 0.207 4.670 4.460 0.004 0.000 0.304 393 C C 1.043 176.095 174.990 0.104 0.000 1.399 393 C CA 0.243 59.316 59.018 0.091 0.000 1.900 393 C CB -0.495 27.290 27.740 0.074 0.000 2.194 393 C HN 0.755 nan 8.230 nan 0.000 0.550 394 Q N 0.000 119.856 119.800 0.093 0.000 2.315 394 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 394 Q CA 0.000 55.846 55.803 0.071 0.000 1.022 394 Q CB 0.000 28.777 28.738 0.064 0.000 1.108 394 Q HN 0.000 nan 8.270 nan 0.000 0.481