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 3h10_1_B DATA FIRST_RESID 125 DATA SEQUENCE KRQWALEDFE IGRPLGKGKF GNVYLAREKQ SKFILALKVL FKAQLEKAGV DATA SEQUENCE EHQLRREVEI QSHLRHPNIL RLYGYFHDAT RVYLILEYAP LGTVYRELQK DATA SEQUENCE LSKFDEQRTA TYITELANAL SYCHSKRVIH RDIKPENLLL GSAGELKIAD DATA SEQUENCE FGWSVHAPSS RRAALCGTLD YLPPEMIEGR MHDEKVDLWS LGVLCYEFLV DATA SEQUENCE GKPPFEANTY QETYKRISRV EFTFPDFVTE GARDLISRLL KHNPSQRPML DATA SEQUENCE REVLEHPWIT ANSSKPS 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 125 K HA 0.000 nan 4.320 nan 0.000 0.191 125 K C 0.000 176.518 176.600 -0.137 0.000 0.988 125 K CA 0.000 56.250 56.287 -0.061 0.000 0.838 125 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 126 R N 2.577 122.940 120.500 -0.229 0.000 2.484 126 R HA 0.032 4.371 4.340 -0.002 0.000 0.293 126 R C -0.504 175.515 176.300 -0.469 0.000 1.023 126 R CA 0.469 56.282 56.100 -0.477 0.000 1.037 126 R CB 0.578 30.360 30.300 -0.863 0.000 0.951 126 R HN 0.334 nan 8.270 nan 0.000 0.418 127 Q N 4.964 124.525 119.800 -0.399 0.000 2.423 127 Q HA 0.052 4.391 4.340 -0.002 0.000 0.235 127 Q C -0.786 175.008 176.000 -0.343 0.000 1.100 127 Q CA 0.101 55.744 55.803 -0.266 0.000 0.908 127 Q CB 0.275 28.907 28.738 -0.177 0.000 1.312 127 Q HN 0.514 nan 8.270 nan 0.000 0.497 128 W N 1.448 122.628 121.300 -0.201 0.000 2.161 128 W HA 0.459 5.118 4.660 -0.002 0.000 0.344 128 W C 0.359 176.501 176.519 -0.628 0.000 1.262 128 W CA -0.285 56.837 57.345 -0.372 0.000 1.270 128 W CB 0.883 30.180 29.460 -0.272 0.000 1.126 128 W HN 0.550 nan 8.180 nan 0.000 0.598 129 A N 1.404 123.903 122.820 -0.536 0.000 2.594 129 A HA 0.428 4.747 4.320 -0.002 0.000 0.295 129 A C -0.116 177.113 177.584 -0.592 0.000 1.071 129 A CA -0.755 50.903 52.037 -0.632 0.000 0.685 129 A CB 1.187 20.014 19.000 -0.289 0.000 1.285 129 A HN 0.677 nan 8.150 nan 0.000 0.405 130 L N 0.668 121.664 121.223 -0.379 0.000 2.127 130 L HA -0.114 4.225 4.340 -0.002 0.000 0.211 130 L C 1.773 178.675 176.870 0.052 0.000 1.089 130 L CA 2.709 57.524 54.840 -0.042 0.000 0.757 130 L CB -0.639 41.381 42.059 -0.065 0.000 0.899 130 L HN 0.860 nan 8.230 nan 0.000 0.434 131 E N -0.630 119.529 120.200 -0.068 0.000 2.472 131 E HA -0.147 4.202 4.350 -0.002 0.000 0.200 131 E C 1.405 177.915 176.600 -0.149 0.000 1.046 131 E CA 0.846 57.202 56.400 -0.074 0.000 0.871 131 E CB -0.318 29.331 29.700 -0.085 0.000 0.806 131 E HN 0.510 nan 8.360 nan 0.000 0.533 132 D N -0.404 119.821 120.400 -0.291 0.000 2.348 132 D HA -0.016 4.623 4.640 -0.002 0.000 0.216 132 D C -0.331 175.549 176.300 -0.699 0.000 0.970 132 D CA 0.649 54.313 54.000 -0.560 0.000 0.889 132 D CB 0.120 40.432 40.800 -0.813 0.000 0.912 132 D HN 0.145 nan 8.370 nan 0.000 0.524 133 F N 0.486 120.426 119.950 -0.018 0.000 2.551 133 F HA 0.329 4.855 4.527 -0.002 0.000 0.316 133 F C 0.587 176.379 175.800 -0.012 0.000 1.089 133 F CA -1.114 56.888 58.000 0.004 0.000 0.915 133 F CB 1.684 40.695 39.000 0.019 0.000 1.186 133 F HN -0.421 nan 8.300 nan 0.000 0.456 134 E N 3.139 123.444 120.200 0.173 0.000 2.174 134 E HA 0.363 4.712 4.350 -0.002 0.000 0.282 134 E C -0.780 175.870 176.600 0.085 0.000 0.992 134 E CA -0.675 55.781 56.400 0.092 0.000 0.803 134 E CB 1.505 31.234 29.700 0.048 0.000 1.090 134 E HN 0.251 nan 8.360 nan 0.000 0.396 135 I N 2.668 123.255 120.570 0.029 0.000 2.365 135 I HA 0.268 4.437 4.170 -0.002 0.000 0.291 135 I C 0.953 177.061 176.117 -0.014 0.000 1.004 135 I CA -0.051 61.231 61.300 -0.029 0.000 1.311 135 I CB 0.702 38.601 38.000 -0.168 0.000 1.401 135 I HN 0.579 nan 8.210 nan 0.000 0.491 136 G N 6.341 115.154 108.800 0.021 0.000 3.008 136 G HA2 0.447 4.406 3.960 -0.002 0.000 0.181 136 G HA3 0.447 4.406 3.960 -0.002 0.000 0.181 136 G C -0.090 174.878 174.900 0.113 0.000 1.309 136 G CA -0.822 44.301 45.100 0.037 0.000 1.009 136 G HN 0.660 nan 8.290 nan 0.000 0.584 137 R N 0.052 120.600 120.500 0.081 0.000 2.679 137 R HA 0.234 4.573 4.340 -0.002 0.000 0.268 137 R C -2.623 173.754 176.300 0.129 0.000 1.044 137 R CA -0.799 55.362 56.100 0.100 0.000 1.105 137 R CB -0.061 30.266 30.300 0.045 0.000 0.989 137 R HN 0.076 nan 8.270 nan 0.000 0.447 138 P HA 0.025 nan 4.420 nan 0.000 0.271 138 P C -0.057 177.186 177.300 -0.095 0.000 1.216 138 P CA -0.027 63.002 63.100 -0.118 0.000 0.771 138 P CB 0.582 32.195 31.700 -0.145 0.000 0.864 139 L N 1.345 122.485 121.223 -0.139 0.000 2.513 139 L HA 0.409 4.748 4.340 -0.002 0.000 0.222 139 L C 1.093 177.920 176.870 -0.073 0.000 1.096 139 L CA 0.395 55.203 54.840 -0.053 0.000 0.857 139 L CB -0.071 41.989 42.059 0.002 0.000 1.026 139 L HN 0.595 nan 8.230 nan 0.000 0.469 140 G N -0.194 108.520 108.800 -0.143 0.000 2.361 140 G HA2 0.176 4.135 3.960 -0.002 0.000 0.299 140 G HA3 0.176 4.135 3.960 -0.002 0.000 0.299 140 G C -1.682 173.123 174.900 -0.157 0.000 1.544 140 G CA -0.851 44.180 45.100 -0.114 0.000 0.860 140 G HN -0.196 nan 8.290 nan 0.000 0.610 141 K N 0.124 120.468 120.400 -0.094 0.000 2.201 141 K HA 0.599 4.918 4.320 -0.002 0.000 0.278 141 K C 0.775 177.318 176.600 -0.096 0.000 1.027 141 K CA 0.086 56.327 56.287 -0.076 0.000 0.909 141 K CB 1.756 34.255 32.500 -0.003 0.000 1.062 141 K HN 0.696 nan 8.250 nan 0.000 0.465 142 G N 1.266 109.962 108.800 -0.173 0.000 2.531 142 G HA2 0.116 4.075 3.960 -0.002 0.000 0.313 142 G HA3 0.116 4.075 3.960 -0.002 0.000 0.313 142 G C 0.203 174.778 174.900 -0.541 0.000 1.238 142 G CA -0.511 44.392 45.100 -0.329 0.000 0.994 142 G HN 0.581 nan 8.290 nan 0.000 0.493 143 K N -1.025 118.833 120.400 -0.903 0.000 2.147 143 K HA -0.004 4.315 4.320 -0.002 0.000 0.205 143 K C 0.795 176.873 176.600 -0.870 0.000 1.049 143 K CA 1.410 56.992 56.287 -1.174 0.000 0.936 143 K CB -0.094 31.420 32.500 -1.644 0.000 0.722 143 K HN 0.482 nan 8.250 nan 0.000 0.446 144 F N -0.961 118.943 119.950 -0.076 0.000 2.775 144 F HA 0.311 4.837 4.527 -0.002 0.000 0.313 144 F C 0.786 176.665 175.800 0.131 0.000 1.121 144 F CA -0.542 57.481 58.000 0.037 0.000 1.206 144 F CB 1.619 40.645 39.000 0.042 0.000 1.052 144 F HN 0.009 nan 8.300 nan 0.000 0.524 145 G N 0.081 108.982 108.800 0.169 0.000 2.512 145 G HA2 0.191 4.150 3.960 -0.002 0.000 0.181 145 G HA3 0.191 4.150 3.960 -0.002 0.000 0.181 145 G C -1.827 173.095 174.900 0.037 0.000 1.173 145 G CA -0.795 44.438 45.100 0.221 0.000 0.988 145 G HN -0.027 nan 8.290 nan 0.000 0.485 146 N N -1.284 117.388 118.700 -0.048 0.000 2.610 146 N HA 0.602 5.341 4.740 -0.002 0.000 0.264 146 N C -1.549 173.783 175.510 -0.296 0.000 1.348 146 N CA -0.364 52.558 53.050 -0.214 0.000 0.819 146 N CB 2.728 41.025 38.487 -0.316 0.000 1.521 146 N HN 0.449 nan 8.380 nan 0.000 0.497 147 V N 1.688 121.355 119.914 -0.411 0.000 2.495 147 V HA 0.495 4.614 4.120 -0.002 0.000 0.298 147 V C -1.269 174.562 176.094 -0.438 0.000 1.031 147 V CA -0.568 61.558 62.300 -0.290 0.000 0.871 147 V CB 0.766 32.488 31.823 -0.168 0.000 0.988 147 V HN 0.548 nan 8.190 nan 0.000 0.432 148 Y N 3.155 123.423 120.300 -0.053 0.000 2.485 148 Y HA 0.618 5.167 4.550 -0.002 0.000 0.345 148 Y C -0.054 175.798 175.900 -0.080 0.000 0.998 148 Y CA -1.022 57.049 58.100 -0.050 0.000 1.059 148 Y CB 1.850 40.287 38.460 -0.038 0.000 1.234 148 Y HN 0.546 nan 8.280 nan 0.000 0.461 149 L N 2.816 124.063 121.223 0.041 0.000 2.453 149 L HA 0.574 4.913 4.340 -0.002 0.000 0.272 149 L C -0.190 176.652 176.870 -0.047 0.000 1.182 149 L CA 0.473 55.238 54.840 -0.126 0.000 0.858 149 L CB -0.111 41.812 42.059 -0.228 0.000 1.120 149 L HN 0.778 nan 8.230 nan 0.000 0.474 150 A N 5.710 128.482 122.820 -0.079 0.000 2.594 150 A HA 0.823 5.142 4.320 -0.002 0.000 0.291 150 A C -0.885 176.718 177.584 0.033 0.000 1.105 150 A CA -0.812 51.227 52.037 0.003 0.000 0.694 150 A CB 1.317 20.315 19.000 -0.002 0.000 1.291 150 A HN 0.674 nan 8.150 nan 0.000 0.410 151 R N 0.866 121.441 120.500 0.125 0.000 2.534 151 R HA 0.353 4.692 4.340 -0.002 0.000 0.301 151 R C -0.874 175.587 176.300 0.269 0.000 0.961 151 R CA -0.720 55.465 56.100 0.142 0.000 0.871 151 R CB 1.798 32.139 30.300 0.069 0.000 1.170 151 R HN 0.787 nan 8.270 nan 0.000 0.446 152 E N 3.344 123.716 120.200 0.287 0.000 2.324 152 E HA -0.023 4.326 4.350 -0.002 0.000 0.271 152 E C 0.097 176.718 176.600 0.035 0.000 1.028 152 E CA 0.422 56.902 56.400 0.134 0.000 0.890 152 E CB 0.899 30.709 29.700 0.184 0.000 1.004 152 E HN 0.472 nan 8.360 nan 0.000 0.431 153 K N 3.207 123.567 120.400 -0.068 0.000 2.002 153 K HA -0.229 4.090 4.320 -0.002 0.000 0.209 153 K C 1.976 178.557 176.600 -0.031 0.000 1.048 153 K CA 1.620 57.881 56.287 -0.043 0.000 0.930 153 K CB -0.037 32.416 32.500 -0.080 0.000 0.714 153 K HN 0.552 nan 8.250 nan 0.000 0.438 154 Q N 0.713 120.479 119.800 -0.056 0.000 2.084 154 Q HA -0.155 4.184 4.340 -0.002 0.000 0.202 154 Q C 1.964 177.954 176.000 -0.017 0.000 0.978 154 Q CA 2.201 57.976 55.803 -0.046 0.000 0.844 154 Q CB 0.041 28.736 28.738 -0.071 0.000 0.898 154 Q HN 0.330 nan 8.270 nan 0.000 0.426 155 S N -0.889 114.813 115.700 0.004 0.000 2.478 155 S HA 0.065 4.534 4.470 -0.002 0.000 0.222 155 S C 0.538 175.187 174.600 0.083 0.000 1.008 155 S CA 0.483 58.706 58.200 0.038 0.000 0.928 155 S CB 0.119 63.343 63.200 0.041 0.000 0.781 155 S HN 0.432 nan 8.310 nan 0.000 0.518 156 K N -0.211 120.238 120.400 0.082 0.000 3.209 156 K HA -0.193 4.126 4.320 -0.002 0.000 0.289 156 K C -0.421 176.254 176.600 0.125 0.000 1.191 156 K CA 0.626 56.962 56.287 0.082 0.000 0.851 156 K CB -2.386 30.142 32.500 0.047 0.000 1.242 156 K HN 0.532 nan 8.250 nan 0.000 0.480 157 F N 1.817 121.776 119.950 0.015 0.000 2.543 157 F HA 0.170 4.696 4.527 -0.002 0.000 0.375 157 F C 0.781 176.605 175.800 0.040 0.000 1.075 157 F CA -0.174 57.836 58.000 0.018 0.000 1.225 157 F CB 0.398 39.392 39.000 -0.010 0.000 1.099 157 F HN -0.028 nan 8.300 nan 0.000 0.561 158 I N 7.430 127.679 120.570 -0.535 0.000 2.428 158 I HA 0.313 4.482 4.170 -0.002 0.000 0.289 158 I C -0.622 175.253 176.117 -0.403 0.000 1.019 158 I CA -0.548 60.533 61.300 -0.365 0.000 1.351 158 I CB 0.967 38.793 38.000 -0.289 0.000 1.412 158 I HN 0.556 nan 8.210 nan 0.000 0.513 159 L N 4.400 125.544 121.223 -0.131 0.000 2.630 159 L HA 0.937 5.276 4.340 -0.002 0.000 0.258 159 L C -0.887 176.005 176.870 0.037 0.000 1.072 159 L CA -0.879 54.010 54.840 0.082 0.000 0.885 159 L CB 1.631 43.838 42.059 0.246 0.000 1.502 159 L HN 0.461 nan 8.230 nan 0.000 0.406 160 A N 1.237 124.134 122.820 0.128 0.000 2.271 160 A HA 0.724 5.043 4.320 -0.002 0.000 0.317 160 A C -0.818 176.770 177.584 0.007 0.000 1.245 160 A CA -0.359 51.721 52.037 0.072 0.000 0.857 160 A CB 0.618 19.701 19.000 0.137 0.000 1.175 160 A HN 0.761 nan 8.150 nan 0.000 0.512 161 L N 3.079 124.287 121.223 -0.025 0.000 2.262 161 L HA 0.350 4.689 4.340 -0.002 0.000 0.288 161 L C 0.129 176.988 176.870 -0.020 0.000 1.035 161 L CA -0.401 54.395 54.840 -0.074 0.000 0.820 161 L CB 1.083 43.073 42.059 -0.114 0.000 1.204 161 L HN 0.795 nan 8.230 nan 0.000 0.424 162 K N 3.939 124.278 120.400 -0.102 0.000 2.276 162 K HA 0.398 4.716 4.320 -0.002 0.000 0.285 162 K C -1.137 175.335 176.600 -0.212 0.000 1.062 162 K CA -0.482 55.711 56.287 -0.157 0.000 0.918 162 K CB 1.026 33.385 32.500 -0.234 0.000 1.055 162 K HN 0.379 nan 8.250 nan 0.000 0.477 163 V N 6.574 126.369 119.914 -0.199 0.000 2.417 163 V HA 0.429 4.548 4.120 -0.002 0.000 0.291 163 V C -0.388 175.435 176.094 -0.451 0.000 1.024 163 V CA -0.859 61.198 62.300 -0.404 0.000 0.861 163 V CB 1.210 32.876 31.823 -0.262 0.000 0.985 163 V HN 0.670 nan 8.190 nan 0.000 0.436 164 L N 4.735 125.611 121.223 -0.579 0.000 2.409 164 L HA 0.585 4.924 4.340 -0.002 0.000 0.272 164 L C -1.020 175.598 176.870 -0.420 0.000 0.980 164 L CA -0.355 54.273 54.840 -0.353 0.000 0.826 164 L CB 2.083 44.017 42.059 -0.209 0.000 1.268 164 L HN 0.441 nan 8.230 nan 0.000 0.407 165 F N 2.160 122.070 119.950 -0.068 0.000 2.438 165 F HA 0.261 4.787 4.527 -0.002 0.000 0.356 165 F C 1.453 177.222 175.800 -0.050 0.000 1.099 165 F CA -0.283 57.685 58.000 -0.053 0.000 1.185 165 F CB 0.950 39.947 39.000 -0.006 0.000 1.115 165 F HN 0.447 nan 8.300 nan 0.000 0.526 166 K N 2.437 122.880 120.400 0.071 0.000 2.026 166 K HA -0.173 4.146 4.320 -0.002 0.000 0.208 166 K C 2.227 178.843 176.600 0.026 0.000 1.048 166 K CA 1.440 57.731 56.287 0.007 0.000 0.929 166 K CB -0.289 32.207 32.500 -0.006 0.000 0.713 166 K HN 0.767 nan 8.250 nan 0.000 0.439 167 A N 1.236 124.099 122.820 0.072 0.000 1.997 167 A HA -0.298 4.021 4.320 -0.002 0.000 0.221 167 A C 2.132 179.744 177.584 0.047 0.000 1.172 167 A CA 2.093 54.161 52.037 0.051 0.000 0.645 167 A CB -0.503 18.532 19.000 0.058 0.000 0.813 167 A HN 0.351 nan 8.150 nan 0.000 0.454 168 Q N -0.447 119.407 119.800 0.090 0.000 2.250 168 Q HA 0.130 4.469 4.340 -0.002 0.000 0.200 168 Q C 1.777 177.773 176.000 -0.007 0.000 0.941 168 Q CA 1.018 56.895 55.803 0.123 0.000 0.872 168 Q CB -0.416 28.468 28.738 0.244 0.000 0.965 168 Q HN 0.614 nan 8.270 nan 0.000 0.480 169 L N 0.357 121.505 121.223 -0.125 0.000 2.046 169 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 169 L C 2.285 179.009 176.870 -0.245 0.000 1.077 169 L CA 1.733 56.359 54.840 -0.357 0.000 0.747 169 L CB -0.486 41.420 42.059 -0.255 0.000 0.896 169 L HN 0.351 nan 8.230 nan 0.000 0.432 170 E N 0.284 120.411 120.200 -0.122 0.000 2.033 170 E HA -0.318 4.031 4.350 -0.002 0.000 0.199 170 E C 2.154 178.719 176.600 -0.058 0.000 1.011 170 E CA 1.676 58.030 56.400 -0.078 0.000 0.815 170 E CB -0.148 29.531 29.700 -0.036 0.000 0.755 170 E HN 0.314 nan 8.360 nan 0.000 0.451 171 K N 0.643 121.027 120.400 -0.026 0.000 2.113 171 K HA -0.180 4.139 4.320 -0.002 0.000 0.208 171 K C 1.971 178.575 176.600 0.007 0.000 1.047 171 K CA 1.401 57.692 56.287 0.006 0.000 0.928 171 K CB -0.121 32.402 32.500 0.039 0.000 0.716 171 K HN 0.120 nan 8.250 nan 0.000 0.446 172 A N 0.039 122.845 122.820 -0.023 0.000 2.168 172 A HA 0.130 4.449 4.320 -0.002 0.000 0.215 172 A C 1.459 179.003 177.584 -0.067 0.000 1.152 172 A CA 1.005 53.037 52.037 -0.010 0.000 0.716 172 A CB -0.586 18.375 19.000 -0.066 0.000 0.794 172 A HN 0.596 nan 8.150 nan 0.000 0.465 173 G N -1.651 107.090 108.800 -0.098 0.000 2.179 173 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.257 173 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.257 173 G C 0.543 175.332 174.900 -0.185 0.000 1.010 173 G CA 0.450 45.503 45.100 -0.079 0.000 0.736 173 G HN 0.838 nan 8.290 nan 0.000 0.513 174 V N -0.460 119.238 119.914 -0.361 0.000 3.542 174 V HA 0.133 4.252 4.120 -0.002 0.000 0.296 174 V C 2.016 177.685 176.094 -0.708 0.000 1.364 174 V CA 1.405 63.319 62.300 -0.644 0.000 1.118 174 V CB 0.379 31.798 31.823 -0.673 0.000 0.972 174 V HN 0.512 nan 8.190 nan 0.000 0.430 175 E N 0.514 120.455 120.200 -0.433 0.000 2.150 175 E HA -0.197 4.152 4.350 -0.002 0.000 0.193 175 E C 2.105 178.548 176.600 -0.263 0.000 0.985 175 E CA 1.450 57.675 56.400 -0.292 0.000 0.814 175 E CB -0.324 29.280 29.700 -0.160 0.000 0.752 175 E HN 0.867 nan 8.360 nan 0.000 0.466 176 H N 0.561 119.512 119.070 -0.198 0.000 2.389 176 H HA -0.030 4.525 4.556 -0.002 0.000 0.299 176 H C 1.959 177.167 175.328 -0.200 0.000 1.081 176 H CA 1.373 57.324 56.048 -0.163 0.000 1.345 176 H CB -0.203 29.477 29.762 -0.136 0.000 1.393 176 H HN 0.212 nan 8.280 nan 0.000 0.520 177 Q N 0.648 119.911 119.800 -0.895 0.000 2.124 177 Q HA -0.109 4.230 4.340 -0.002 0.000 0.202 177 Q C 2.521 178.253 176.000 -0.447 0.000 0.977 177 Q CA 1.265 56.641 55.803 -0.711 0.000 0.850 177 Q CB 0.047 28.077 28.738 -1.181 0.000 0.901 177 Q HN 0.400 nan 8.270 nan 0.000 0.429 178 L N 0.888 121.858 121.223 -0.421 0.000 1.989 178 L HA -0.207 4.132 4.340 -0.002 0.000 0.211 178 L C 2.181 179.089 176.870 0.064 0.000 1.071 178 L CA 1.862 56.733 54.840 0.050 0.000 0.749 178 L CB -0.363 41.702 42.059 0.010 0.000 0.890 178 L HN 0.097 nan 8.230 nan 0.000 0.431 179 R N -0.894 119.580 120.500 -0.044 0.000 2.096 179 R HA -0.143 4.196 4.340 -0.002 0.000 0.235 179 R C 2.409 178.716 176.300 0.012 0.000 1.127 179 R CA 1.645 57.724 56.100 -0.034 0.000 0.968 179 R CB -0.332 29.949 30.300 -0.032 0.000 0.861 179 R HN 0.376 nan 8.270 nan 0.000 0.440 180 R N 0.477 120.990 120.500 0.021 0.000 2.062 180 R HA -0.087 4.252 4.340 -0.002 0.000 0.231 180 R C 2.281 178.619 176.300 0.063 0.000 1.136 180 R CA 1.162 57.285 56.100 0.039 0.000 0.948 180 R CB -0.120 30.197 30.300 0.028 0.000 0.845 180 R HN 0.202 nan 8.270 nan 0.000 0.430 181 E N 0.216 120.475 120.200 0.099 0.000 2.085 181 E HA -0.185 4.164 4.350 -0.002 0.000 0.194 181 E C 2.000 178.662 176.600 0.104 0.000 0.994 181 E CA 1.423 57.867 56.400 0.073 0.000 0.801 181 E CB 0.003 29.772 29.700 0.116 0.000 0.743 181 E HN 0.123 nan 8.360 nan 0.000 0.453 182 V N 1.289 121.348 119.914 0.241 0.000 2.490 182 V HA -0.244 3.875 4.120 -0.002 0.000 0.250 182 V C 2.063 178.218 176.094 0.102 0.000 1.061 182 V CA 1.752 64.155 62.300 0.171 0.000 1.064 182 V CB -0.371 31.399 31.823 -0.089 0.000 0.670 182 V HN 0.251 nan 8.190 nan 0.000 0.461 183 E N -0.249 120.009 120.200 0.096 0.000 2.072 183 E HA -0.151 4.198 4.350 -0.002 0.000 0.191 183 E C 2.174 178.903 176.600 0.214 0.000 0.985 183 E CA 1.370 57.865 56.400 0.159 0.000 0.801 183 E CB -0.129 29.642 29.700 0.119 0.000 0.750 183 E HN 0.557 nan 8.360 nan 0.000 0.452 184 I N 0.699 121.349 120.570 0.134 0.000 2.163 184 I HA -0.249 3.920 4.170 -0.002 0.000 0.240 184 I C 2.539 178.733 176.117 0.129 0.000 1.081 184 I CA 0.863 62.236 61.300 0.122 0.000 1.353 184 I CB -0.084 37.950 38.000 0.057 0.000 1.054 184 I HN 0.035 nan 8.210 nan 0.000 0.407 185 Q N 0.884 120.726 119.800 0.071 0.000 2.124 185 Q HA -0.163 4.176 4.340 -0.002 0.000 0.202 185 Q C 2.362 178.414 176.000 0.087 0.000 0.977 185 Q CA 2.087 57.916 55.803 0.044 0.000 0.850 185 Q CB -0.403 28.313 28.738 -0.037 0.000 0.901 185 Q HN 0.594 nan 8.270 nan 0.000 0.429 186 S N -1.136 114.623 115.700 0.098 0.000 2.507 186 S HA -0.099 4.370 4.470 -0.002 0.000 0.235 186 S C 1.074 175.559 174.600 -0.192 0.000 0.988 186 S CA 0.846 59.052 58.200 0.009 0.000 0.944 186 S CB -0.254 62.981 63.200 0.058 0.000 0.762 186 S HN 0.427 nan 8.310 nan 0.000 0.526 187 H N 0.126 119.284 119.070 0.147 0.000 2.755 187 H HA 0.444 4.999 4.556 -0.002 0.000 0.273 187 H C -0.116 175.312 175.328 0.167 0.000 1.055 187 H CA -0.265 55.868 56.048 0.142 0.000 1.191 187 H CB 0.356 30.187 29.762 0.115 0.000 1.536 187 H HN 0.359 nan 8.280 nan 0.000 0.529 188 L N 1.665 123.033 121.223 0.243 0.000 2.289 188 L HA 0.399 4.738 4.340 -0.002 0.000 0.285 188 L C -0.022 176.991 176.870 0.238 0.000 1.049 188 L CA -0.526 54.507 54.840 0.321 0.000 0.804 188 L CB 1.081 43.309 42.059 0.281 0.000 1.195 188 L HN -0.189 nan 8.230 nan 0.000 0.428 189 R N 1.746 122.392 120.500 0.244 0.000 2.507 189 R HA 0.503 4.842 4.340 -0.002 0.000 0.298 189 R C -1.522 174.640 176.300 -0.231 0.000 1.087 189 R CA -0.797 55.327 56.100 0.040 0.000 0.917 189 R CB 1.032 31.387 30.300 0.091 0.000 1.173 189 R HN 0.595 nan 8.270 nan 0.000 0.472 190 H N 2.445 121.332 119.070 -0.305 0.000 3.123 190 H HA 0.284 4.839 4.556 -0.002 0.000 0.346 190 H C -2.012 173.210 175.328 -0.178 0.000 1.138 190 H CA -1.391 54.420 56.048 -0.394 0.000 1.273 190 H CB 2.180 31.556 29.762 -0.642 0.000 1.926 190 H HN 0.298 nan 8.280 nan 0.000 0.524 191 P HA -0.097 nan 4.420 nan 0.000 0.223 191 P C 0.008 177.287 177.300 -0.035 0.000 1.144 191 P CA 1.018 63.995 63.100 -0.205 0.000 0.783 191 P CB 0.408 31.955 31.700 -0.254 0.000 0.771 192 N N -0.506 118.294 118.700 0.165 0.000 2.234 192 N HA 0.207 4.946 4.740 -0.002 0.000 0.227 192 N C 0.230 175.817 175.510 0.128 0.000 1.151 192 N CA 0.014 53.169 53.050 0.176 0.000 0.865 192 N CB 1.074 39.691 38.487 0.217 0.000 1.066 192 N HN 0.270 nan 8.380 nan 0.000 0.515 193 I N 1.301 121.939 120.570 0.114 0.000 2.436 193 I HA 0.219 4.388 4.170 -0.002 0.000 0.289 193 I C -0.345 175.772 176.117 0.000 0.000 1.010 193 I CA -1.019 60.303 61.300 0.037 0.000 1.098 193 I CB 2.351 40.379 38.000 0.047 0.000 1.266 193 I HN -0.202 nan 8.210 nan 0.000 0.434 194 L N 6.348 127.552 121.223 -0.031 0.000 2.462 194 L HA 0.174 4.513 4.340 -0.002 0.000 0.272 194 L C 0.419 177.238 176.870 -0.085 0.000 1.166 194 L CA 0.207 55.014 54.840 -0.054 0.000 0.880 194 L CB 0.166 42.193 42.059 -0.054 0.000 1.142 194 L HN 0.487 nan 8.230 nan 0.000 0.473 195 R N 4.049 124.458 120.500 -0.152 0.000 2.347 195 R HA 0.320 4.659 4.340 -0.002 0.000 0.304 195 R C -1.072 175.006 176.300 -0.369 0.000 1.072 195 R CA -0.230 55.715 56.100 -0.259 0.000 0.980 195 R CB 0.362 30.451 30.300 -0.351 0.000 0.986 195 R HN 0.619 nan 8.270 nan 0.000 0.448 196 L N 6.448 127.567 121.223 -0.174 0.000 2.268 196 L HA 0.240 4.579 4.340 -0.002 0.000 0.289 196 L C -0.472 176.369 176.870 -0.049 0.000 1.064 196 L CA 0.191 54.992 54.840 -0.065 0.000 0.824 196 L CB 0.474 42.618 42.059 0.142 0.000 1.202 196 L HN 0.755 nan 8.230 nan 0.000 0.433 197 Y N 4.036 124.397 120.300 0.102 0.000 2.395 197 Y HA 0.436 4.985 4.550 -0.002 0.000 0.293 197 Y C 1.552 177.507 175.900 0.092 0.000 1.123 197 Y CA 0.296 58.449 58.100 0.089 0.000 1.227 197 Y CB -0.241 38.248 38.460 0.048 0.000 1.012 197 Y HN 0.679 nan 8.280 nan 0.000 0.552 198 G N -1.527 107.375 108.800 0.170 0.000 2.317 198 G HA2 0.399 4.358 3.960 -0.002 0.000 0.293 198 G HA3 0.399 4.358 3.960 -0.002 0.000 0.293 198 G C -2.106 172.864 174.900 0.117 0.000 1.287 198 G CA -0.549 44.620 45.100 0.116 0.000 0.850 198 G HN 0.101 nan 8.290 nan 0.000 0.515 199 Y N -1.641 118.740 120.300 0.135 0.000 2.609 199 Y HA 0.863 5.412 4.550 -0.002 0.000 0.336 199 Y C -0.828 175.317 175.900 0.408 0.000 1.129 199 Y CA -1.862 56.323 58.100 0.142 0.000 1.040 199 Y CB 1.346 39.863 38.460 0.096 0.000 1.310 199 Y HN 1.439 nan 8.280 nan 0.000 0.460 200 F N -1.254 118.899 119.950 0.339 0.000 2.831 200 F HA 0.807 5.333 4.527 -0.002 0.000 0.318 200 F C -1.399 174.665 175.800 0.439 0.000 1.174 200 F CA -1.047 57.140 58.000 0.311 0.000 0.918 200 F CB 1.549 40.652 39.000 0.173 0.000 1.364 200 F HN 0.944 nan 8.300 nan 0.000 0.475 201 H N -1.200 118.140 119.070 0.449 0.000 2.990 201 H HA 0.727 5.282 4.556 -0.002 0.000 0.343 201 H C -2.141 173.426 175.328 0.399 0.000 1.270 201 H CA -0.630 55.635 56.048 0.361 0.000 1.118 201 H CB 2.092 31.969 29.762 0.192 0.000 1.861 201 H HN 0.783 nan 8.280 nan 0.000 0.544 202 D N -0.154 120.521 120.400 0.459 0.000 2.846 202 D HA 0.434 5.073 4.640 -0.002 0.000 0.273 202 D C 1.382 177.862 176.300 0.300 0.000 1.145 202 D CA -0.144 54.045 54.000 0.315 0.000 1.091 202 D CB 0.297 41.283 40.800 0.309 0.000 1.364 202 D HN 0.570 nan 8.370 nan 0.000 0.613 203 A N -0.545 122.402 122.820 0.212 0.000 1.884 203 A HA -0.163 4.156 4.320 -0.002 0.000 0.219 203 A C 1.942 179.616 177.584 0.150 0.000 1.197 203 A CA 3.804 55.942 52.037 0.168 0.000 0.637 203 A CB -1.581 17.496 19.000 0.130 0.000 0.827 203 A HN 0.821 nan 8.150 nan 0.000 0.450 204 T N -4.749 109.891 114.554 0.143 0.000 3.010 204 T HA 0.469 4.818 4.350 -0.002 0.000 0.257 204 T C 0.634 175.366 174.700 0.053 0.000 1.020 204 T CA -0.148 62.026 62.100 0.123 0.000 0.938 204 T CB 0.170 69.140 68.868 0.170 0.000 1.049 204 T HN 0.413 nan 8.240 nan 0.000 0.522 205 R N 0.005 120.485 120.500 -0.032 0.000 2.808 205 R HA 0.758 5.097 4.340 -0.002 0.000 0.272 205 R C -1.693 174.441 176.300 -0.276 0.000 0.995 205 R CA -0.827 55.086 56.100 -0.312 0.000 0.917 205 R CB 2.540 32.391 30.300 -0.749 0.000 1.217 205 R HN 0.027 nan 8.270 nan 0.000 0.471 206 V N 1.717 121.384 119.914 -0.413 0.000 2.547 206 V HA 0.479 4.598 4.120 -0.002 0.000 0.299 206 V C -1.205 174.526 176.094 -0.606 0.000 1.040 206 V CA -0.718 61.400 62.300 -0.303 0.000 0.913 206 V CB 1.346 33.053 31.823 -0.193 0.000 0.992 206 V HN 0.575 nan 8.190 nan 0.000 0.449 207 Y N 3.843 123.843 120.300 -0.500 0.000 2.338 207 Y HA 0.637 5.186 4.550 -0.002 0.000 0.333 207 Y C -0.234 175.336 175.900 -0.549 0.000 0.968 207 Y CA -0.683 56.989 58.100 -0.713 0.000 1.123 207 Y CB 1.643 39.181 38.460 -1.538 0.000 1.165 207 Y HN 0.395 nan 8.280 nan 0.000 0.452 208 L N 5.257 126.316 121.223 -0.273 0.000 2.287 208 L HA 0.537 4.876 4.340 -0.002 0.000 0.287 208 L C -0.473 176.307 176.870 -0.149 0.000 1.022 208 L CA -0.667 54.053 54.840 -0.200 0.000 0.814 208 L CB 1.302 43.147 42.059 -0.356 0.000 1.217 208 L HN 0.575 nan 8.230 nan 0.000 0.420 209 I N 5.089 125.604 120.570 -0.091 0.000 2.281 209 I HA 0.269 4.438 4.170 -0.002 0.000 0.293 209 I C -0.256 175.897 176.117 0.059 0.000 1.085 209 I CA -0.003 61.252 61.300 -0.076 0.000 1.257 209 I CB 0.370 38.248 38.000 -0.204 0.000 1.430 209 I HN 0.408 nan 8.210 nan 0.000 0.489 210 L N 5.456 126.715 121.223 0.060 0.000 2.334 210 L HA 0.406 4.745 4.340 -0.002 0.000 0.273 210 L C 0.510 177.441 176.870 0.103 0.000 1.013 210 L CA -0.747 54.095 54.840 0.003 0.000 0.816 210 L CB 1.758 43.827 42.059 0.015 0.000 1.278 210 L HN 0.543 nan 8.230 nan 0.000 0.431 211 E N 1.267 121.395 120.200 -0.121 0.000 2.452 211 E HA -0.112 4.237 4.350 -0.002 0.000 0.261 211 E C -1.400 175.309 176.600 0.181 0.000 0.987 211 E CA -0.146 56.331 56.400 0.129 0.000 0.926 211 E CB 0.546 30.229 29.700 -0.029 0.000 0.934 211 E HN 0.378 nan 8.360 nan 0.000 0.452 212 Y N 3.505 123.857 120.300 0.086 0.000 2.336 212 Y HA 0.385 4.933 4.550 -0.002 0.000 0.335 212 Y C -0.615 175.287 175.900 0.003 0.000 1.046 212 Y CA -0.897 57.212 58.100 0.015 0.000 1.198 212 Y CB 0.943 39.388 38.460 -0.024 0.000 1.182 212 Y HN 0.483 nan 8.280 nan 0.000 0.502 213 A N 9.698 132.236 122.820 -0.469 0.000 2.444 213 A HA 0.405 4.724 4.320 -0.002 0.000 0.332 213 A C -1.972 175.185 177.584 -0.711 0.000 1.430 213 A CA -1.537 50.239 52.037 -0.435 0.000 0.975 213 A CB 0.049 18.923 19.000 -0.210 0.000 1.147 213 A HN 0.705 nan 8.150 nan 0.000 0.524 214 P HA -0.095 nan 4.420 nan 0.000 0.225 214 P C 0.756 177.894 177.300 -0.270 0.000 1.148 214 P CA 0.717 63.400 63.100 -0.695 0.000 0.779 214 P CB 0.246 31.757 31.700 -0.315 0.000 0.780 215 L N -1.520 119.584 121.223 -0.199 0.000 2.592 215 L HA 0.332 4.671 4.340 -0.002 0.000 0.227 215 L C 1.488 178.316 176.870 -0.070 0.000 1.127 215 L CA 0.791 55.572 54.840 -0.099 0.000 0.884 215 L CB -1.127 40.887 42.059 -0.076 0.000 1.065 215 L HN 0.122 nan 8.230 nan 0.000 0.457 216 G N -0.638 108.106 108.800 -0.094 0.000 2.632 216 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.224 216 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.224 216 G C 0.055 174.939 174.900 -0.027 0.000 1.341 216 G CA -0.291 44.784 45.100 -0.042 0.000 0.880 216 G HN 0.352 nan 8.290 nan 0.000 0.566 217 T N -2.023 112.542 114.554 0.018 0.000 2.904 217 T HA 0.555 4.904 4.350 -0.002 0.000 0.290 217 T C 1.568 176.315 174.700 0.077 0.000 1.018 217 T CA 0.271 62.397 62.100 0.044 0.000 1.075 217 T CB 1.704 70.626 68.868 0.089 0.000 0.986 217 T HN 1.326 nan 8.240 nan 0.000 0.523 218 V N 1.508 121.470 119.914 0.079 0.000 2.515 218 V HA -0.079 4.040 4.120 -0.002 0.000 0.250 218 V C 2.008 178.260 176.094 0.263 0.000 1.058 218 V CA 1.434 63.818 62.300 0.140 0.000 1.064 218 V CB -1.414 30.449 31.823 0.065 0.000 0.675 218 V HN 0.925 nan 8.190 nan 0.000 0.461 219 Y N 1.594 121.967 120.300 0.121 0.000 2.070 219 Y HA -0.273 4.276 4.550 -0.002 0.000 0.280 219 Y C 2.791 178.743 175.900 0.087 0.000 1.148 219 Y CA 1.864 60.024 58.100 0.100 0.000 1.125 219 Y CB -0.162 38.330 38.460 0.054 0.000 0.975 219 Y HN 0.054 nan 8.280 nan 0.000 0.492 220 R N 0.362 120.981 120.500 0.199 0.000 2.133 220 R HA -0.206 4.133 4.340 -0.002 0.000 0.247 220 R C 2.036 178.361 176.300 0.042 0.000 1.151 220 R CA 1.718 57.879 56.100 0.101 0.000 0.971 220 R CB -0.890 29.476 30.300 0.111 0.000 0.866 220 R HN 0.400 nan 8.270 nan 0.000 0.447 221 E N 0.522 120.789 120.200 0.111 0.000 2.072 221 E HA -0.069 4.280 4.350 -0.002 0.000 0.190 221 E C 1.848 178.565 176.600 0.196 0.000 0.982 221 E CA 0.456 56.969 56.400 0.188 0.000 0.803 221 E CB -0.332 29.527 29.700 0.264 0.000 0.755 221 E HN 0.094 nan 8.360 nan 0.000 0.453 222 L N 0.870 122.139 121.223 0.077 0.000 2.017 222 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 222 L C 2.133 178.833 176.870 -0.283 0.000 1.073 222 L CA 1.803 56.432 54.840 -0.351 0.000 0.745 222 L CB -0.515 41.284 42.059 -0.433 0.000 0.894 222 L HN 0.170 nan 8.230 nan 0.000 0.432 223 Q N -0.510 119.110 119.800 -0.300 0.000 2.062 223 Q HA -0.327 4.012 4.340 -0.002 0.000 0.209 223 Q C 2.305 178.238 176.000 -0.111 0.000 0.996 223 Q CA 2.458 58.121 55.803 -0.232 0.000 0.859 223 Q CB -0.290 28.321 28.738 -0.212 0.000 0.920 223 Q HN 0.523 nan 8.270 nan 0.000 0.415 224 K N 0.057 120.423 120.400 -0.057 0.000 2.057 224 K HA -0.168 4.151 4.320 -0.002 0.000 0.207 224 K C 1.654 178.246 176.600 -0.012 0.000 1.049 224 K CA 1.035 57.314 56.287 -0.014 0.000 0.931 224 K CB 0.118 32.629 32.500 0.019 0.000 0.714 224 K HN 0.084 nan 8.250 nan 0.000 0.440 225 L N 0.682 121.902 121.223 -0.004 0.000 2.477 225 L HA 0.106 4.445 4.340 -0.002 0.000 0.220 225 L C 1.147 177.977 176.870 -0.068 0.000 1.106 225 L CA 1.070 55.912 54.840 0.004 0.000 0.851 225 L CB 0.319 42.452 42.059 0.124 0.000 0.994 225 L HN 0.310 nan 8.230 nan 0.000 0.462 226 S N -0.998 114.629 115.700 -0.122 0.000 1.539 226 S HA -0.260 4.209 4.470 -0.002 0.000 0.239 226 S C 0.531 175.010 174.600 -0.201 0.000 0.755 226 S CA 1.845 59.962 58.200 -0.139 0.000 1.322 226 S CB -1.062 62.084 63.200 -0.091 0.000 1.628 226 S HN 0.620 nan 8.310 nan 0.000 0.515 227 K N 0.313 120.588 120.400 -0.208 0.000 2.555 227 K HA 0.722 5.041 4.320 -0.002 0.000 0.279 227 K C -1.620 174.897 176.600 -0.138 0.000 0.986 227 K CA -0.974 55.169 56.287 -0.240 0.000 0.880 227 K CB 1.051 33.485 32.500 -0.111 0.000 1.474 227 K HN 0.078 nan 8.250 nan 0.000 0.433 228 F N 1.405 121.366 119.950 0.018 0.000 2.432 228 F HA 0.238 4.764 4.527 -0.002 0.000 0.329 228 F C 0.513 176.298 175.800 -0.024 0.000 1.076 228 F CA -0.918 57.063 58.000 -0.031 0.000 1.018 228 F CB 1.025 39.983 39.000 -0.069 0.000 1.201 228 F HN 0.725 nan 8.300 nan 0.000 0.489 229 D N -0.066 120.419 120.400 0.142 0.000 2.398 229 D HA 0.059 4.698 4.640 -0.002 0.000 0.247 229 D C 0.627 176.977 176.300 0.083 0.000 1.227 229 D CA -0.197 53.844 54.000 0.068 0.000 0.980 229 D CB 0.414 41.214 40.800 -0.001 0.000 1.106 229 D HN 0.646 nan 8.370 nan 0.000 0.493 230 E N -0.979 119.281 120.200 0.099 0.000 2.150 230 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 230 E C 1.768 178.304 176.600 -0.107 0.000 0.985 230 E CA 0.983 57.471 56.400 0.147 0.000 0.814 230 E CB 0.061 29.892 29.700 0.218 0.000 0.752 230 E HN 0.398 nan 8.360 nan 0.000 0.466 231 Q N 0.320 120.030 119.800 -0.149 0.000 2.049 231 Q HA -0.098 4.241 4.340 -0.002 0.000 0.198 231 Q C 2.030 177.851 176.000 -0.299 0.000 0.971 231 Q CA 1.234 56.897 55.803 -0.232 0.000 0.833 231 Q CB -0.238 28.388 28.738 -0.186 0.000 0.896 231 Q HN 0.091 nan 8.270 nan 0.000 0.434 232 R N -0.315 119.983 120.500 -0.335 0.000 2.083 232 R HA -0.135 4.204 4.340 -0.002 0.000 0.237 232 R C 1.916 177.785 176.300 -0.719 0.000 1.137 232 R CA 1.952 57.681 56.100 -0.619 0.000 0.951 232 R CB -0.367 29.556 30.300 -0.628 0.000 0.851 232 R HN 0.251 nan 8.270 nan 0.000 0.434 233 T N 0.355 114.739 114.554 -0.283 0.000 2.701 233 T HA -0.090 4.259 4.350 -0.002 0.000 0.263 233 T C 1.835 176.582 174.700 0.078 0.000 1.040 233 T CA 1.396 63.513 62.100 0.028 0.000 1.147 233 T CB -0.416 68.686 68.868 0.391 0.000 0.865 233 T HN 0.474 nan 8.240 nan 0.000 0.426 234 A N 1.279 124.040 122.820 -0.098 0.000 1.972 234 A HA -0.129 4.190 4.320 -0.002 0.000 0.219 234 A C 2.513 180.033 177.584 -0.107 0.000 1.169 234 A CA 2.044 53.954 52.037 -0.211 0.000 0.635 234 A CB -1.167 17.413 19.000 -0.699 0.000 0.810 234 A HN 0.503 nan 8.150 nan 0.000 0.446 235 T N -1.185 113.262 114.554 -0.179 0.000 2.812 235 T HA -0.098 4.251 4.350 -0.002 0.000 0.264 235 T C 1.738 176.450 174.700 0.020 0.000 1.042 235 T CA 1.433 63.453 62.100 -0.134 0.000 1.140 235 T CB -0.403 68.322 68.868 -0.239 0.000 0.870 235 T HN 0.500 nan 8.240 nan 0.000 0.445 236 Y N 1.319 121.586 120.300 -0.055 0.000 2.181 236 Y HA -0.026 4.523 4.550 -0.002 0.000 0.288 236 Y C 2.406 178.393 175.900 0.145 0.000 1.146 236 Y CA -0.439 57.667 58.100 0.010 0.000 1.164 236 Y CB -0.851 37.555 38.460 -0.090 0.000 0.982 236 Y HN 0.160 nan 8.280 nan 0.000 0.515 237 I N -0.588 120.194 120.570 0.353 0.000 2.226 237 I HA -0.263 3.906 4.170 -0.002 0.000 0.245 237 I C 2.190 178.418 176.117 0.186 0.000 1.100 237 I CA 1.519 62.992 61.300 0.289 0.000 1.374 237 I CB -1.694 36.483 38.000 0.296 0.000 1.057 237 I HN 0.175 nan 8.210 nan 0.000 0.413 238 T N 0.822 115.457 114.554 0.136 0.000 2.652 238 T HA -0.207 4.142 4.350 -0.002 0.000 0.267 238 T C 1.811 176.577 174.700 0.109 0.000 1.039 238 T CA 1.633 63.792 62.100 0.098 0.000 1.153 238 T CB -0.235 68.665 68.868 0.052 0.000 0.863 238 T HN 0.413 nan 8.240 nan 0.000 0.428 239 E N 0.573 120.847 120.200 0.125 0.000 2.085 239 E HA -0.076 4.273 4.350 -0.002 0.000 0.194 239 E C 2.271 178.945 176.600 0.123 0.000 0.994 239 E CA 0.865 57.344 56.400 0.131 0.000 0.801 239 E CB -0.286 29.495 29.700 0.135 0.000 0.743 239 E HN 0.390 nan 8.360 nan 0.000 0.453 240 L N 0.450 121.749 121.223 0.126 0.000 2.027 240 L HA -0.178 4.161 4.340 -0.002 0.000 0.206 240 L C 2.564 179.463 176.870 0.049 0.000 1.074 240 L CA 1.050 55.944 54.840 0.090 0.000 0.745 240 L CB -0.391 41.749 42.059 0.136 0.000 0.898 240 L HN 0.155 nan 8.230 nan 0.000 0.433 241 A N 0.144 123.008 122.820 0.074 0.000 1.902 241 A HA -0.252 4.067 4.320 -0.002 0.000 0.217 241 A C 1.977 179.576 177.584 0.025 0.000 1.181 241 A CA 2.200 54.267 52.037 0.050 0.000 0.623 241 A CB -0.901 18.149 19.000 0.082 0.000 0.818 241 A HN 0.527 nan 8.150 nan 0.000 0.443 242 N N 0.033 118.769 118.700 0.060 0.000 2.069 242 N HA -0.138 4.601 4.740 -0.002 0.000 0.191 242 N C 1.968 177.440 175.510 -0.064 0.000 1.031 242 N CA 1.229 54.327 53.050 0.081 0.000 0.852 242 N CB -0.262 38.332 38.487 0.179 0.000 1.018 242 N HN 0.515 nan 8.380 nan 0.000 0.423 243 A N 1.130 123.851 122.820 -0.166 0.000 1.877 243 A HA -0.085 4.234 4.320 -0.002 0.000 0.216 243 A C 2.134 179.569 177.584 -0.248 0.000 1.186 243 A CA 1.065 52.830 52.037 -0.452 0.000 0.620 243 A CB -0.741 18.124 19.000 -0.224 0.000 0.822 243 A HN 0.181 nan 8.150 nan 0.000 0.443 244 L N -0.735 120.377 121.223 -0.186 0.000 2.141 244 L HA -0.129 4.210 4.340 -0.002 0.000 0.209 244 L C 2.848 179.441 176.870 -0.460 0.000 1.094 244 L CA 1.348 56.000 54.840 -0.313 0.000 0.763 244 L CB -0.367 41.514 42.059 -0.296 0.000 0.908 244 L HN 0.478 nan 8.230 nan 0.000 0.437 245 S N -0.903 114.665 115.700 -0.219 0.000 2.383 245 S HA -0.224 4.245 4.470 -0.002 0.000 0.227 245 S C 2.031 176.630 174.600 -0.001 0.000 1.026 245 S CA 0.898 59.048 58.200 -0.084 0.000 0.981 245 S CB -0.261 62.952 63.200 0.021 0.000 0.818 245 S HN 0.492 nan 8.310 nan 0.000 0.472 246 Y N 1.393 121.618 120.300 -0.126 0.000 2.145 246 Y HA -0.177 4.372 4.550 -0.002 0.000 0.286 246 Y C 2.600 178.473 175.900 -0.046 0.000 1.145 246 Y CA 1.687 59.744 58.100 -0.072 0.000 1.148 246 Y CB -0.999 37.372 38.460 -0.149 0.000 0.981 246 Y HN 0.367 nan 8.280 nan 0.000 0.507 247 C N 0.430 119.677 119.300 -0.089 0.000 2.398 247 C HA -0.252 4.207 4.460 -0.002 0.000 0.276 247 C C 2.559 177.545 174.990 -0.006 0.000 1.222 247 C CA 1.846 60.810 59.018 -0.090 0.000 1.746 247 C CB -1.652 26.078 27.740 -0.017 0.000 2.039 247 C HN 0.677 nan 8.230 nan 0.000 0.470 248 H N 0.620 119.656 119.070 -0.056 0.000 2.421 248 H HA -0.134 4.421 4.556 -0.002 0.000 0.298 248 H C 2.435 177.724 175.328 -0.066 0.000 1.087 248 H CA 1.415 57.441 56.048 -0.036 0.000 1.330 248 H CB -0.061 29.703 29.762 0.002 0.000 1.388 248 H HN 0.633 nan 8.280 nan 0.000 0.526 249 S N 0.739 116.447 115.700 0.013 0.000 2.423 249 S HA -0.071 4.398 4.470 -0.002 0.000 0.231 249 S C 1.526 176.065 174.600 -0.101 0.000 1.014 249 S CA 0.782 58.953 58.200 -0.048 0.000 0.965 249 S CB 0.116 63.275 63.200 -0.070 0.000 0.785 249 S HN 0.222 nan 8.310 nan 0.000 0.495 250 K N 1.058 121.357 120.400 -0.169 0.000 2.437 250 K HA 0.280 4.599 4.320 -0.002 0.000 0.205 250 K C -0.058 176.503 176.600 -0.065 0.000 1.026 250 K CA -0.214 55.986 56.287 -0.145 0.000 1.153 250 K CB -0.084 32.276 32.500 -0.235 0.000 0.863 250 K HN 0.395 nan 8.250 nan 0.000 0.502 251 R N 0.006 120.487 120.500 -0.031 0.000 3.516 251 R HA -0.131 4.208 4.340 -0.002 0.000 0.271 251 R C -0.520 175.787 176.300 0.011 0.000 1.098 251 R CA 0.371 56.464 56.100 -0.012 0.000 0.732 251 R CB -2.461 27.825 30.300 -0.024 0.000 1.152 251 R HN -0.069 nan 8.270 nan 0.000 0.455 252 V N 1.863 121.801 119.914 0.041 0.000 2.370 252 V HA 0.501 4.620 4.120 -0.002 0.000 0.279 252 V C 0.690 176.881 176.094 0.161 0.000 1.029 252 V CA -0.313 62.029 62.300 0.070 0.000 0.870 252 V CB 1.757 33.605 31.823 0.043 0.000 0.984 252 V HN 0.148 nan 8.190 nan 0.000 0.451 253 I N 2.664 123.325 120.570 0.151 0.000 3.002 253 I HA 0.497 4.666 4.170 -0.002 0.000 0.310 253 I C 0.571 176.852 176.117 0.274 0.000 1.087 253 I CA -0.786 60.641 61.300 0.211 0.000 1.017 253 I CB 1.612 39.679 38.000 0.110 0.000 1.226 253 I HN 0.797 nan 8.210 nan 0.000 0.443 254 H N 3.221 122.395 119.070 0.173 0.000 2.672 254 H HA -0.138 4.417 4.556 -0.002 0.000 0.325 254 H C -0.466 174.912 175.328 0.084 0.000 1.158 254 H CA -0.419 55.704 56.048 0.125 0.000 1.134 254 H CB -0.270 29.562 29.762 0.117 0.000 1.553 254 H HN 0.340 nan 8.280 nan 0.000 0.419 255 R N 1.519 122.065 120.500 0.076 0.000 2.539 255 R HA 0.053 4.392 4.340 -0.002 0.000 0.275 255 R C 0.226 176.471 176.300 -0.093 0.000 1.077 255 R CA -0.280 55.802 56.100 -0.030 0.000 1.097 255 R CB 0.433 30.732 30.300 -0.001 0.000 1.018 255 R HN 0.378 nan 8.270 nan 0.000 0.483 256 D N 3.365 123.683 120.400 -0.138 0.000 2.411 256 D HA 0.095 4.734 4.640 -0.002 0.000 0.225 256 D C 0.721 176.939 176.300 -0.137 0.000 1.156 256 D CA -0.258 53.645 54.000 -0.161 0.000 0.874 256 D CB 0.324 41.029 40.800 -0.159 0.000 1.034 256 D HN 0.561 nan 8.370 nan 0.000 0.502 257 I N 0.117 120.602 120.570 -0.141 0.000 3.856 257 I HA 0.292 4.461 4.170 -0.002 0.000 0.330 257 I C 0.262 176.253 176.117 -0.210 0.000 1.546 257 I CA -0.796 60.437 61.300 -0.112 0.000 1.132 257 I CB 0.087 38.072 38.000 -0.026 0.000 1.157 257 I HN -0.153 nan 8.210 nan 0.000 0.440 258 K N 2.917 123.063 120.400 -0.424 0.000 2.527 258 K HA 0.058 4.377 4.320 -0.002 0.000 0.278 258 K C -1.302 175.199 176.600 -0.164 0.000 0.981 258 K CA -0.775 55.182 56.287 -0.550 0.000 1.009 258 K CB 0.356 32.519 32.500 -0.562 0.000 0.895 258 K HN 0.039 nan 8.250 nan 0.000 0.493 259 P HA -0.242 nan 4.420 nan 0.000 0.219 259 P C 0.801 178.203 177.300 0.170 0.000 1.146 259 P CA 1.379 64.596 63.100 0.195 0.000 0.808 259 P CB 0.065 31.983 31.700 0.364 0.000 0.779 260 E N -0.276 119.973 120.200 0.082 0.000 2.268 260 E HA -0.139 4.210 4.350 -0.002 0.000 0.195 260 E C 0.553 177.114 176.600 -0.066 0.000 0.995 260 E CA 0.930 57.302 56.400 -0.047 0.000 0.836 260 E CB -0.971 28.560 29.700 -0.282 0.000 0.763 260 E HN 0.246 nan 8.360 nan 0.000 0.491 261 N N 0.616 119.271 118.700 -0.076 0.000 2.251 261 N HA 0.245 4.984 4.740 -0.002 0.000 0.217 261 N C -0.534 174.939 175.510 -0.062 0.000 1.124 261 N CA 0.132 53.129 53.050 -0.087 0.000 0.843 261 N CB 0.626 39.042 38.487 -0.119 0.000 1.024 261 N HN 0.166 nan 8.380 nan 0.000 0.501 262 L N 0.731 121.937 121.223 -0.028 0.000 2.362 262 L HA 0.538 4.877 4.340 -0.002 0.000 0.275 262 L C -0.373 176.471 176.870 -0.044 0.000 0.998 262 L CA -0.604 54.216 54.840 -0.034 0.000 0.820 262 L CB 1.988 44.042 42.059 -0.008 0.000 1.270 262 L HN -0.214 nan 8.230 nan 0.000 0.415 263 L N 3.267 124.448 121.223 -0.071 0.000 2.271 263 L HA 0.649 4.988 4.340 -0.002 0.000 0.265 263 L C -0.846 175.959 176.870 -0.108 0.000 1.013 263 L CA -0.749 54.044 54.840 -0.079 0.000 0.820 263 L CB 2.242 44.254 42.059 -0.078 0.000 1.352 263 L HN 0.407 nan 8.230 nan 0.000 0.443 264 L N 0.370 121.527 121.223 -0.110 0.000 2.376 264 L HA 0.553 4.892 4.340 -0.002 0.000 0.275 264 L C 0.329 177.128 176.870 -0.118 0.000 0.987 264 L CA -0.501 54.275 54.840 -0.106 0.000 0.828 264 L CB 1.745 43.750 42.059 -0.090 0.000 1.249 264 L HN 0.670 nan 8.230 nan 0.000 0.409 265 G N 0.475 109.220 108.800 -0.092 0.000 2.588 265 G HA2 0.207 4.166 3.960 -0.002 0.000 0.278 265 G HA3 0.207 4.166 3.960 -0.002 0.000 0.278 265 G C 0.993 175.841 174.900 -0.086 0.000 1.307 265 G CA 0.238 45.282 45.100 -0.094 0.000 1.016 265 G HN 0.702 nan 8.290 nan 0.000 0.503 266 S N -1.254 114.403 115.700 -0.072 0.000 2.423 266 S HA 0.060 4.529 4.470 -0.002 0.000 0.231 266 S C 1.920 176.497 174.600 -0.039 0.000 1.014 266 S CA 1.144 59.311 58.200 -0.056 0.000 0.965 266 S CB -0.026 63.154 63.200 -0.033 0.000 0.785 266 S HN 0.976 nan 8.310 nan 0.000 0.495 267 A N 0.588 123.388 122.820 -0.033 0.000 2.379 267 A HA 0.632 4.951 4.320 -0.002 0.000 0.236 267 A C 1.510 179.074 177.584 -0.034 0.000 1.272 267 A CA 0.174 52.193 52.037 -0.031 0.000 0.886 267 A CB -1.057 17.927 19.000 -0.026 0.000 0.962 267 A HN 1.410 nan 8.150 nan 0.000 0.504 268 G N 0.479 109.259 108.800 -0.034 0.000 2.147 268 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.244 268 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.244 268 G C -0.087 174.829 174.900 0.027 0.000 1.005 268 G CA 0.262 45.351 45.100 -0.019 0.000 0.713 268 G HN 0.918 nan 8.290 nan 0.000 0.515 269 E N 0.670 120.873 120.200 0.006 0.000 2.301 269 E HA 0.546 4.895 4.350 -0.002 0.000 0.275 269 E C 0.497 177.098 176.600 0.002 0.000 1.030 269 E CA -0.995 55.422 56.400 0.028 0.000 0.852 269 E CB 1.677 31.380 29.700 0.005 0.000 1.060 269 E HN 0.843 nan 8.360 nan 0.000 0.401 270 L N 0.769 121.997 121.223 0.008 0.000 2.395 270 L HA 0.465 4.804 4.340 -0.002 0.000 0.269 270 L C -0.592 176.256 176.870 -0.037 0.000 1.133 270 L CA -0.194 54.595 54.840 -0.085 0.000 0.812 270 L CB 0.734 42.664 42.059 -0.214 0.000 1.125 270 L HN 0.369 nan 8.230 nan 0.000 0.452 271 K N 5.490 125.856 120.400 -0.057 0.000 2.507 271 K HA 0.465 4.784 4.320 -0.002 0.000 0.252 271 K C -0.978 175.597 176.600 -0.042 0.000 0.943 271 K CA -0.429 55.838 56.287 -0.033 0.000 0.808 271 K CB 1.992 34.467 32.500 -0.043 0.000 1.142 271 K HN 0.714 nan 8.250 nan 0.000 0.426 272 I N 2.518 123.070 120.570 -0.029 0.000 2.517 272 I HA 0.043 4.212 4.170 -0.002 0.000 0.285 272 I C 0.817 176.897 176.117 -0.061 0.000 1.106 272 I CA -0.092 61.181 61.300 -0.044 0.000 1.402 272 I CB 0.769 38.745 38.000 -0.040 0.000 1.399 272 I HN 0.562 nan 8.210 nan 0.000 0.535 273 A N 6.415 129.190 122.820 -0.074 0.000 2.304 273 A HA 0.359 4.678 4.320 -0.002 0.000 0.271 273 A C -0.352 177.157 177.584 -0.125 0.000 1.091 273 A CA -0.663 51.325 52.037 -0.081 0.000 0.812 273 A CB 0.370 19.327 19.000 -0.072 0.000 1.056 273 A HN 0.672 nan 8.150 nan 0.000 0.489 274 D N -0.133 120.189 120.400 -0.131 0.000 2.193 274 D HA 0.483 5.122 4.640 -0.002 0.000 0.249 274 D C -0.411 175.751 176.300 -0.230 0.000 1.034 274 D CA 0.130 53.923 54.000 -0.346 0.000 0.902 274 D CB 0.493 41.041 40.800 -0.419 0.000 1.182 274 D HN 0.438 nan 8.370 nan 0.000 0.436 275 F N -0.286 119.555 119.950 -0.181 0.000 3.030 275 F HA -0.174 4.352 4.527 -0.002 0.000 0.309 275 F C 1.649 176.973 175.800 -0.794 0.000 0.941 275 F CA 0.241 57.909 58.000 -0.552 0.000 1.082 275 F CB -1.837 36.805 39.000 -0.597 0.000 1.113 275 F HN 0.564 nan 8.300 nan 0.000 0.716 276 G N 0.762 109.359 108.800 -0.337 0.000 2.448 276 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.219 276 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.219 276 G C 1.305 176.074 174.900 -0.218 0.000 1.127 276 G CA 0.673 45.629 45.100 -0.240 0.000 0.766 276 G HN 0.826 nan 8.290 nan 0.000 0.552 277 W N 1.881 123.201 121.300 0.033 0.000 2.424 277 W HA -0.082 4.577 4.660 -0.002 0.000 0.264 277 W C 1.655 178.246 176.519 0.120 0.000 1.229 277 W CA 1.064 58.447 57.345 0.062 0.000 1.208 277 W CB -1.200 28.302 29.460 0.069 0.000 1.127 277 W HN 0.379 nan 8.180 nan 0.000 0.588 278 S N 0.013 115.393 115.700 -0.534 0.000 2.575 278 S HA 0.277 4.746 4.470 -0.002 0.000 0.215 278 S C 0.291 174.663 174.600 -0.379 0.000 0.966 278 S CA -0.127 57.846 58.200 -0.379 0.000 0.911 278 S CB -0.343 62.360 63.200 -0.828 0.000 0.780 278 S HN -0.026 nan 8.310 nan 0.000 0.514 279 V N 3.019 122.727 119.914 -0.343 0.000 2.656 279 V HA 0.368 4.487 4.120 -0.002 0.000 0.307 279 V C -0.458 175.470 176.094 -0.276 0.000 1.051 279 V CA -1.032 61.070 62.300 -0.330 0.000 0.893 279 V CB 1.482 33.165 31.823 -0.234 0.000 0.999 279 V HN 0.446 nan 8.190 nan 0.000 0.426 280 H N 2.684 121.648 119.070 -0.177 0.000 3.034 280 H HA 0.231 4.786 4.556 -0.002 0.000 0.324 280 H C 0.599 175.846 175.328 -0.136 0.000 1.015 280 H CA 0.562 56.523 56.048 -0.145 0.000 1.429 280 H CB 0.883 30.567 29.762 -0.132 0.000 1.429 280 H HN 0.850 nan 8.280 nan 0.000 0.585 281 A N 5.981 128.812 122.820 0.019 0.000 2.445 281 A HA 0.220 4.539 4.320 -0.002 0.000 0.242 281 A C -1.753 175.778 177.584 -0.089 0.000 1.075 281 A CA -1.182 50.822 52.037 -0.055 0.000 0.777 281 A CB -0.420 18.569 19.000 -0.019 0.000 1.013 281 A HN 0.493 nan 8.150 nan 0.000 0.493 282 P HA -0.057 nan 4.420 nan 0.000 0.263 282 P C 1.139 178.399 177.300 -0.066 0.000 1.162 282 P CA 1.233 64.184 63.100 -0.247 0.000 0.758 282 P CB 0.309 31.799 31.700 -0.351 0.000 0.773 283 S N 2.768 118.456 115.700 -0.020 0.000 2.746 283 S HA -0.392 4.077 4.470 -0.002 0.000 0.526 283 S C 1.200 175.802 174.600 0.004 0.000 0.959 283 S CA 2.518 60.730 58.200 0.020 0.000 3.281 283 S CB -2.007 61.244 63.200 0.085 0.000 2.286 283 S HN 0.745 nan 8.310 nan 0.000 0.525 284 S N -1.040 114.675 115.700 0.025 0.000 2.702 284 S HA 0.349 4.818 4.470 -0.002 0.000 0.257 284 S C 0.854 175.478 174.600 0.039 0.000 0.981 284 S CA -0.113 58.100 58.200 0.021 0.000 1.414 284 S CB 0.164 63.376 63.200 0.020 0.000 1.239 284 S HN 0.517 nan 8.310 nan 0.000 0.676 285 R N 1.058 121.592 120.500 0.056 0.000 2.275 285 R HA 0.264 4.603 4.340 -0.002 0.000 0.199 285 R C 0.118 176.458 176.300 0.066 0.000 0.989 285 R CA 0.133 56.276 56.100 0.071 0.000 1.016 285 R CB 0.098 30.461 30.300 0.105 0.000 0.918 285 R HN 0.149 nan 8.270 nan 0.000 0.473 286 R N 1.209 121.740 120.500 0.052 0.000 2.254 286 R HA 0.340 4.679 4.340 -0.002 0.000 0.318 286 R C -0.637 175.693 176.300 0.051 0.000 1.031 286 R CA -0.210 55.920 56.100 0.050 0.000 0.905 286 R CB 1.646 31.963 30.300 0.029 0.000 1.050 286 R HN 0.031 nan 8.270 nan 0.000 0.456 287 A N 2.325 125.168 122.820 0.038 0.000 2.290 287 A HA 0.649 4.968 4.320 -0.002 0.000 0.310 287 A C -0.221 177.423 177.584 0.100 0.000 1.202 287 A CA -0.525 51.547 52.037 0.058 0.000 0.837 287 A CB 1.067 20.001 19.000 -0.110 0.000 1.139 287 A HN 0.752 nan 8.150 nan 0.000 0.509 288 A N 1.858 124.788 122.820 0.183 0.000 2.304 288 A HA 0.687 5.006 4.320 -0.002 0.000 0.301 288 A C 0.363 178.122 177.584 0.291 0.000 1.132 288 A CA -0.290 51.857 52.037 0.184 0.000 0.819 288 A CB 0.750 19.833 19.000 0.139 0.000 1.094 288 A HN 1.429 nan 8.150 nan 0.000 0.492 289 L N 0.930 122.294 121.223 0.236 0.000 2.769 289 L HA 0.407 4.746 4.340 -0.002 0.000 0.175 289 L C 0.069 177.018 176.870 0.132 0.000 1.099 289 L CA 0.299 55.283 54.840 0.241 0.000 0.876 289 L CB 1.100 43.343 42.059 0.306 0.000 1.498 289 L HN 0.708 nan 8.230 nan 0.000 0.499 290 C N 1.781 121.152 119.300 0.119 0.000 3.166 290 C HA 0.665 5.124 4.460 -0.002 0.000 0.277 290 C C 0.101 175.146 174.990 0.091 0.000 0.984 290 C CA 0.062 59.133 59.018 0.089 0.000 1.142 290 C CB -1.043 26.738 27.740 0.068 0.000 1.721 290 C HN 0.948 nan 8.230 nan 0.000 0.628 291 G N 2.176 111.036 108.800 0.100 0.000 2.479 291 G HA2 0.066 4.025 3.960 -0.002 0.000 0.686 291 G HA3 0.066 4.025 3.960 -0.002 0.000 0.686 291 G C -0.569 174.399 174.900 0.113 0.000 1.295 291 G CA -0.249 44.914 45.100 0.106 0.000 0.922 291 G HN 0.568 nan 8.290 nan 0.000 0.582 292 T N 1.656 116.280 114.554 0.117 0.000 2.729 292 T HA 0.333 4.682 4.350 -0.002 0.000 0.296 292 T C 1.869 176.657 174.700 0.147 0.000 0.928 292 T CA 0.391 62.568 62.100 0.128 0.000 1.045 292 T CB 1.266 70.211 68.868 0.128 0.000 0.902 292 T HN 1.003 nan 8.240 nan 0.000 0.500 293 L N 3.935 125.217 121.223 0.099 0.000 1.991 293 L HA -0.216 4.123 4.340 -0.002 0.000 0.221 293 L C 2.007 178.923 176.870 0.076 0.000 1.079 293 L CA 2.082 56.951 54.840 0.048 0.000 0.778 293 L CB -0.365 41.627 42.059 -0.110 0.000 0.893 293 L HN 0.621 nan 8.230 nan 0.000 0.437 294 D N -2.001 118.464 120.400 0.107 0.000 2.264 294 D HA -0.187 4.452 4.640 -0.002 0.000 0.208 294 D C 1.629 177.965 176.300 0.059 0.000 0.966 294 D CA 1.365 55.418 54.000 0.089 0.000 0.864 294 D CB -0.006 40.842 40.800 0.080 0.000 0.933 294 D HN 0.496 nan 8.370 nan 0.000 0.499 295 Y N 0.208 120.587 120.300 0.131 0.000 2.458 295 Y HA 0.230 4.779 4.550 -0.002 0.000 0.256 295 Y C 0.801 176.841 175.900 0.232 0.000 1.159 295 Y CA -0.205 58.009 58.100 0.190 0.000 1.261 295 Y CB 0.389 38.924 38.460 0.124 0.000 1.119 295 Y HN -0.207 nan 8.280 nan 0.000 0.524 296 L N 4.213 125.562 121.223 0.210 0.000 2.410 296 L HA 0.160 4.499 4.340 -0.002 0.000 0.273 296 L C -2.063 174.657 176.870 -0.250 0.000 1.144 296 L CA -1.857 52.993 54.840 0.017 0.000 0.863 296 L CB 0.369 42.411 42.059 -0.029 0.000 1.140 296 L HN -0.098 nan 8.230 nan 0.000 0.463 297 P HA 0.193 nan 4.420 nan 0.000 0.276 297 P C -2.333 174.357 177.300 -1.016 0.000 1.252 297 P CA -1.776 60.471 63.100 -1.422 0.000 0.802 297 P CB 0.347 31.368 31.700 -1.131 0.000 1.035 298 P HA -0.201 nan 4.420 nan 0.000 0.216 298 P C 1.503 178.455 177.300 -0.579 0.000 1.150 298 P CA 1.708 64.322 63.100 -0.811 0.000 0.843 298 P CB -0.200 30.956 31.700 -0.907 0.000 0.787 299 E N -0.484 119.384 120.200 -0.552 0.000 2.150 299 E HA -0.134 4.215 4.350 -0.002 0.000 0.193 299 E C 1.831 178.284 176.600 -0.244 0.000 0.985 299 E CA 1.167 57.361 56.400 -0.344 0.000 0.814 299 E CB -1.041 28.497 29.700 -0.271 0.000 0.752 299 E HN 0.293 nan 8.360 nan 0.000 0.466 300 M N 1.146 120.567 119.600 -0.297 0.000 2.156 300 M HA 0.023 4.502 4.480 -0.002 0.000 0.264 300 M C 2.722 178.943 176.300 -0.132 0.000 1.067 300 M CA 1.377 56.549 55.300 -0.214 0.000 1.131 300 M CB -0.400 32.023 32.600 -0.294 0.000 1.368 300 M HN 0.166 nan 8.290 nan 0.000 0.416 301 I N -1.593 118.875 120.570 -0.170 0.000 2.761 301 I HA -0.106 4.063 4.170 -0.002 0.000 0.261 301 I C 0.858 176.997 176.117 0.036 0.000 1.198 301 I CA 1.411 62.689 61.300 -0.037 0.000 1.482 301 I CB -0.417 37.506 38.000 -0.128 0.000 1.100 301 I HN 0.253 nan 8.210 nan 0.000 0.445 302 E N 1.694 121.840 120.200 -0.090 0.000 2.437 302 E HA 0.192 4.541 4.350 -0.002 0.000 0.189 302 E C 1.170 177.765 176.600 -0.009 0.000 1.054 302 E CA 0.374 56.762 56.400 -0.020 0.000 0.874 302 E CB 0.189 29.846 29.700 -0.072 0.000 1.011 302 E HN 0.727 nan 8.360 nan 0.000 0.474 303 G N 2.283 111.074 108.800 -0.015 0.000 2.249 303 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.273 303 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.273 303 G C 0.193 175.081 174.900 -0.019 0.000 1.036 303 G CA 0.187 45.283 45.100 -0.007 0.000 0.824 303 G HN 0.088 nan 8.290 nan 0.000 0.504 304 R N -1.289 119.186 120.500 -0.041 0.000 2.608 304 R HA 0.645 4.984 4.340 -0.002 0.000 0.255 304 R C 0.744 177.026 176.300 -0.029 0.000 1.086 304 R CA -1.024 55.051 56.100 -0.042 0.000 1.125 304 R CB 0.511 30.770 30.300 -0.067 0.000 1.193 304 R HN 0.311 nan 8.270 nan 0.000 0.553 305 M N 1.955 121.532 119.600 -0.038 0.000 2.238 305 M HA 0.049 4.528 4.480 -0.002 0.000 0.347 305 M C 0.129 176.408 176.300 -0.037 0.000 1.173 305 M CA 0.451 55.719 55.300 -0.053 0.000 1.147 305 M CB 0.400 32.958 32.600 -0.070 0.000 1.547 305 M HN 0.528 nan 8.290 nan 0.000 0.455 306 H N 1.369 120.373 119.070 -0.111 0.000 2.855 306 H HA 0.658 5.213 4.556 -0.002 0.000 0.363 306 H C -1.813 173.447 175.328 -0.113 0.000 1.185 306 H CA -1.008 54.957 56.048 -0.137 0.000 1.174 306 H CB 2.029 31.676 29.762 -0.192 0.000 1.857 306 H HN 0.582 nan 8.280 nan 0.000 0.565 307 D N -0.748 119.664 120.400 0.020 0.000 2.664 307 D HA 0.074 4.713 4.640 -0.002 0.000 0.292 307 D C 0.801 177.106 176.300 0.008 0.000 1.214 307 D CA -0.436 53.530 54.000 -0.057 0.000 0.932 307 D CB 1.917 42.687 40.800 -0.049 0.000 1.420 307 D HN 0.758 nan 8.370 nan 0.000 0.471 308 E N 0.108 120.241 120.200 -0.111 0.000 2.187 308 E HA -0.204 4.145 4.350 -0.002 0.000 0.199 308 E C 1.179 177.761 176.600 -0.030 0.000 1.004 308 E CA 0.784 57.031 56.400 -0.255 0.000 0.813 308 E CB 0.126 29.425 29.700 -0.669 0.000 0.736 308 E HN 0.168 nan 8.360 nan 0.000 0.468 309 K N 0.937 121.345 120.400 0.014 0.000 2.360 309 K HA -0.104 4.215 4.320 -0.002 0.000 0.201 309 K C 2.316 178.991 176.600 0.125 0.000 1.046 309 K CA 0.991 57.329 56.287 0.084 0.000 0.945 309 K CB -0.562 31.970 32.500 0.053 0.000 0.750 309 K HN 0.282 nan 8.250 nan 0.000 0.464 310 V N -0.699 119.276 119.914 0.102 0.000 2.594 310 V HA -0.200 3.919 4.120 -0.002 0.000 0.253 310 V C 1.523 177.753 176.094 0.227 0.000 1.069 310 V CA 1.811 64.164 62.300 0.088 0.000 1.082 310 V CB -0.362 31.394 31.823 -0.113 0.000 0.680 310 V HN 0.061 nan 8.190 nan 0.000 0.469 311 D N 0.424 120.980 120.400 0.260 0.000 2.224 311 D HA -0.021 4.618 4.640 -0.002 0.000 0.205 311 D C 2.162 178.601 176.300 0.231 0.000 0.965 311 D CA 0.919 55.083 54.000 0.273 0.000 0.852 311 D CB 0.027 41.015 40.800 0.314 0.000 0.947 311 D HN 0.367 nan 8.370 nan 0.000 0.494 312 L N 0.118 121.480 121.223 0.231 0.000 2.093 312 L HA -0.119 4.220 4.340 -0.002 0.000 0.208 312 L C 2.295 179.277 176.870 0.188 0.000 1.085 312 L CA 1.023 55.975 54.840 0.187 0.000 0.755 312 L CB -1.130 41.034 42.059 0.176 0.000 0.904 312 L HN 0.326 nan 8.230 nan 0.000 0.435 313 W N 1.142 122.472 121.300 0.051 0.000 2.354 313 W HA -0.212 4.447 4.660 -0.001 0.000 0.315 313 W C 2.456 178.997 176.519 0.037 0.000 1.206 313 W CA 1.727 59.085 57.345 0.022 0.000 1.290 313 W CB -0.202 29.252 29.460 -0.010 0.000 1.152 313 W HN 0.137 nan 8.180 nan 0.000 0.489 314 S N 1.429 117.328 115.700 0.333 0.000 2.387 314 S HA -0.256 4.213 4.470 -0.002 0.000 0.230 314 S C 1.691 176.367 174.600 0.126 0.000 1.035 314 S CA 1.686 60.065 58.200 0.297 0.000 1.014 314 S CB -0.854 62.545 63.200 0.333 0.000 0.836 314 S HN 0.204 nan 8.310 nan 0.000 0.466 315 L N 1.748 123.019 121.223 0.080 0.000 2.093 315 L HA 0.049 4.388 4.340 -0.002 0.000 0.208 315 L C 2.326 179.163 176.870 -0.055 0.000 1.085 315 L CA 1.698 56.561 54.840 0.038 0.000 0.755 315 L CB -1.343 40.760 42.059 0.073 0.000 0.904 315 L HN 0.333 nan 8.230 nan 0.000 0.435 316 G N -1.473 107.232 108.800 -0.159 0.000 2.404 316 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.215 316 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.215 316 G C 1.567 176.225 174.900 -0.403 0.000 1.174 316 G CA 0.970 45.894 45.100 -0.294 0.000 0.780 316 G HN 0.286 nan 8.290 nan 0.000 0.537 317 V N 0.890 120.485 119.914 -0.532 0.000 2.287 317 V HA -0.162 3.957 4.120 -0.002 0.000 0.248 317 V C 2.758 178.637 176.094 -0.359 0.000 1.053 317 V CA 1.506 63.447 62.300 -0.599 0.000 1.027 317 V CB -0.519 30.803 31.823 -0.835 0.000 0.646 317 V HN 0.319 nan 8.190 nan 0.000 0.447 318 L N -0.746 120.366 121.223 -0.185 0.000 2.027 318 L HA -0.235 4.104 4.340 -0.002 0.000 0.206 318 L C 2.650 179.231 176.870 -0.481 0.000 1.074 318 L CA 2.140 56.798 54.840 -0.303 0.000 0.745 318 L CB -0.452 41.428 42.059 -0.299 0.000 0.898 318 L HN 0.550 nan 8.230 nan 0.000 0.433 319 C N -0.838 118.349 119.300 -0.187 0.000 2.413 319 C HA -0.271 4.188 4.460 -0.002 0.000 0.276 319 C C 2.729 177.760 174.990 0.067 0.000 1.248 319 C CA 1.031 60.076 59.018 0.045 0.000 1.742 319 C CB -0.870 26.924 27.740 0.089 0.000 2.017 319 C HN 0.610 nan 8.230 nan 0.000 0.481 320 Y N 1.316 121.521 120.300 -0.159 0.000 2.114 320 Y HA -0.180 4.369 4.550 -0.002 0.000 0.284 320 Y C 2.491 178.340 175.900 -0.084 0.000 1.143 320 Y CA 2.460 60.473 58.100 -0.145 0.000 1.135 320 Y CB -0.558 37.686 38.460 -0.361 0.000 0.980 320 Y HN 0.480 nan 8.280 nan 0.000 0.499 321 E N -0.463 119.796 120.200 0.097 0.000 2.085 321 E HA -0.225 4.124 4.350 -0.002 0.000 0.194 321 E C 1.917 178.582 176.600 0.108 0.000 0.994 321 E CA 1.604 58.048 56.400 0.073 0.000 0.801 321 E CB -0.387 29.331 29.700 0.031 0.000 0.743 321 E HN 0.436 nan 8.360 nan 0.000 0.453 322 F N 0.750 120.752 119.950 0.087 0.000 2.095 322 F HA -0.146 4.380 4.527 -0.002 0.000 0.298 322 F C 2.166 177.991 175.800 0.042 0.000 1.104 322 F CA 0.991 59.058 58.000 0.111 0.000 1.232 322 F CB -0.746 38.470 39.000 0.360 0.000 0.987 322 F HN 0.108 nan 8.300 nan 0.000 0.475 323 L N -1.358 120.022 121.223 0.261 0.000 2.179 323 L HA -0.103 4.236 4.340 -0.002 0.000 0.208 323 L C 2.009 178.968 176.870 0.148 0.000 1.096 323 L CA 0.576 55.526 54.840 0.185 0.000 0.779 323 L CB -0.357 41.774 42.059 0.120 0.000 0.922 323 L HN -0.069 nan 8.230 nan 0.000 0.443 324 V N -1.400 118.505 119.914 -0.014 0.000 3.379 324 V HA 0.278 4.397 4.120 -0.002 0.000 0.249 324 V C 1.529 177.647 176.094 0.041 0.000 1.184 324 V CA 0.900 63.205 62.300 0.008 0.000 1.106 324 V CB 0.488 32.084 31.823 -0.377 0.000 0.826 324 V HN 0.573 nan 8.190 nan 0.000 0.465 325 G N 1.480 110.277 108.800 -0.006 0.000 2.157 325 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.248 325 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.248 325 G C 0.153 175.055 174.900 0.004 0.000 0.979 325 G CA 0.484 45.561 45.100 -0.039 0.000 0.650 325 G HN 0.661 nan 8.290 nan 0.000 0.529 326 K N -0.689 119.745 120.400 0.057 0.000 2.556 326 K HA 0.675 4.994 4.320 -0.002 0.000 0.274 326 K C -3.484 173.191 176.600 0.126 0.000 0.966 326 K CA -2.054 54.280 56.287 0.078 0.000 0.865 326 K CB 2.969 35.508 32.500 0.065 0.000 1.444 326 K HN 0.044 nan 8.250 nan 0.000 0.433 327 P HA 0.197 nan 4.420 nan 0.000 0.276 327 P C -2.064 175.007 177.300 -0.382 0.000 1.244 327 P CA -1.383 61.631 63.100 -0.144 0.000 0.801 327 P CB 0.638 32.230 31.700 -0.179 0.000 1.006 328 P HA 0.007 nan 4.420 nan 0.000 0.229 328 P C 0.430 177.096 177.300 -1.056 0.000 1.160 328 P CA 1.269 63.417 63.100 -1.586 0.000 0.777 328 P CB -0.114 30.087 31.700 -2.498 0.000 0.814 329 F N -0.527 119.227 119.950 -0.327 0.000 2.654 329 F HA 0.300 4.826 4.527 -0.002 0.000 0.303 329 F C 1.044 176.779 175.800 -0.110 0.000 1.099 329 F CA -1.267 56.632 58.000 -0.169 0.000 1.270 329 F CB -0.524 38.402 39.000 -0.123 0.000 1.024 329 F HN -0.138 nan 8.300 nan 0.000 0.548 330 E N 1.783 121.978 120.200 -0.008 0.000 2.467 330 E HA 0.368 4.717 4.350 -0.002 0.000 0.264 330 E C -0.118 176.492 176.600 0.016 0.000 1.020 330 E CA 0.344 56.744 56.400 -0.000 0.000 0.945 330 E CB 0.598 30.290 29.700 -0.013 0.000 0.942 330 E HN 0.309 nan 8.360 nan 0.000 0.449 331 A N 3.406 126.233 122.820 0.012 0.000 2.540 331 A HA 0.224 4.543 4.320 -0.002 0.000 0.291 331 A C -0.469 177.127 177.584 0.020 0.000 1.083 331 A CA -0.461 51.590 52.037 0.022 0.000 0.650 331 A CB 0.824 19.846 19.000 0.037 0.000 1.292 331 A HN 0.802 nan 8.150 nan 0.000 0.435 332 N N -0.358 118.362 118.700 0.033 0.000 2.467 332 N HA 0.115 4.854 4.740 -0.002 0.000 0.184 332 N C 0.186 175.736 175.510 0.066 0.000 1.106 332 N CA 1.048 54.124 53.050 0.043 0.000 0.892 332 N CB 0.332 38.843 38.487 0.041 0.000 0.969 332 N HN 0.825 nan 8.380 nan 0.000 0.454 333 T N -4.277 110.321 114.554 0.073 0.000 2.896 333 T HA 0.251 4.600 4.350 -0.002 0.000 0.297 333 T C 0.330 175.112 174.700 0.137 0.000 1.108 333 T CA -0.829 61.350 62.100 0.131 0.000 1.004 333 T CB 1.090 70.026 68.868 0.112 0.000 1.159 333 T HN -0.057 nan 8.240 nan 0.000 0.499 334 Y N 1.170 121.495 120.300 0.041 0.000 2.114 334 Y HA -0.207 4.342 4.550 -0.001 0.000 0.284 334 Y C 3.096 179.037 175.900 0.069 0.000 1.143 334 Y CA 2.089 60.221 58.100 0.053 0.000 1.135 334 Y CB -0.280 38.196 38.460 0.027 0.000 0.980 334 Y HN 0.818 nan 8.280 nan 0.000 0.499 335 Q N 0.075 119.996 119.800 0.201 0.000 2.181 335 Q HA -0.247 4.092 4.340 -0.002 0.000 0.205 335 Q C 1.888 177.977 176.000 0.150 0.000 0.980 335 Q CA 2.016 57.885 55.803 0.110 0.000 0.862 335 Q CB -0.406 28.356 28.738 0.041 0.000 0.905 335 Q HN 0.551 nan 8.270 nan 0.000 0.429 336 E N 0.460 120.734 120.200 0.123 0.000 2.060 336 E HA -0.101 4.248 4.350 -0.002 0.000 0.189 336 E C 1.753 178.415 176.600 0.102 0.000 0.974 336 E CA 1.347 57.809 56.400 0.103 0.000 0.808 336 E CB 0.128 29.872 29.700 0.073 0.000 0.768 336 E HN 0.436 nan 8.360 nan 0.000 0.453 337 T N 0.641 115.246 114.554 0.084 0.000 2.653 337 T HA -0.258 4.091 4.350 -0.002 0.000 0.268 337 T C 1.554 176.285 174.700 0.051 0.000 1.035 337 T CA 1.811 63.947 62.100 0.060 0.000 1.154 337 T CB -0.616 68.249 68.868 -0.006 0.000 0.862 337 T HN 0.343 nan 8.240 nan 0.000 0.441 338 Y N 1.999 122.282 120.300 -0.029 0.000 2.165 338 Y HA -0.150 4.399 4.550 -0.001 0.000 0.286 338 Y C 2.479 178.342 175.900 -0.062 0.000 1.155 338 Y CA 1.802 59.874 58.100 -0.047 0.000 1.164 338 Y CB -0.195 38.264 38.460 -0.001 0.000 0.978 338 Y HN 0.086 nan 8.280 nan 0.000 0.513 339 K N -0.261 120.239 120.400 0.167 0.000 2.057 339 K HA -0.158 4.161 4.320 -0.002 0.000 0.206 339 K C 2.175 178.754 176.600 -0.034 0.000 1.050 339 K CA 1.067 57.402 56.287 0.079 0.000 0.935 339 K CB -0.033 32.539 32.500 0.121 0.000 0.715 339 K HN 0.132 nan 8.250 nan 0.000 0.439 340 R N 0.761 121.255 120.500 -0.009 0.000 2.075 340 R HA -0.061 4.278 4.340 -0.002 0.000 0.232 340 R C 2.342 178.534 176.300 -0.179 0.000 1.126 340 R CA 1.215 57.333 56.100 0.030 0.000 0.963 340 R CB -0.749 29.654 30.300 0.172 0.000 0.858 340 R HN 0.333 nan 8.270 nan 0.000 0.435 341 I N 0.481 120.762 120.570 -0.481 0.000 2.179 341 I HA -0.293 3.876 4.170 -0.002 0.000 0.242 341 I C 2.634 178.450 176.117 -0.501 0.000 1.088 341 I CA 1.616 62.390 61.300 -0.876 0.000 1.357 341 I CB -0.350 37.237 38.000 -0.689 0.000 1.051 341 I HN 0.153 nan 8.210 nan 0.000 0.409 342 S N 0.721 116.171 115.700 -0.418 0.000 2.382 342 S HA -0.125 4.344 4.470 -0.002 0.000 0.228 342 S C 2.020 176.578 174.600 -0.070 0.000 1.027 342 S CA 1.169 59.193 58.200 -0.293 0.000 0.991 342 S CB -0.154 62.807 63.200 -0.399 0.000 0.823 342 S HN 0.348 nan 8.310 nan 0.000 0.469 343 R N 0.273 120.733 120.500 -0.067 0.000 2.317 343 R HA 0.238 4.577 4.340 -0.002 0.000 0.208 343 R C 0.151 176.492 176.300 0.069 0.000 0.914 343 R CA 0.431 56.525 56.100 -0.011 0.000 1.060 343 R CB 0.226 30.516 30.300 -0.017 0.000 1.015 343 R HN 0.291 nan 8.270 nan 0.000 0.498 344 V N 2.030 122.018 119.914 0.123 0.000 5.820 344 V HA -0.251 3.868 4.120 -0.002 0.000 0.300 344 V C -0.438 175.899 176.094 0.404 0.000 0.585 344 V CA 1.265 63.790 62.300 0.375 0.000 0.629 344 V CB -1.828 30.256 31.823 0.434 0.000 0.291 344 V HN 0.437 nan 8.190 nan 0.000 0.887 345 E N 1.433 121.856 120.200 0.370 0.000 2.014 345 E HA 0.617 4.966 4.350 -0.002 0.000 0.275 345 E C -0.236 176.527 176.600 0.272 0.000 0.997 345 E CA -0.325 56.192 56.400 0.194 0.000 0.804 345 E CB 0.839 30.597 29.700 0.097 0.000 1.090 345 E HN 0.691 nan 8.360 nan 0.000 0.401 346 F N -0.419 119.469 119.950 -0.103 0.000 2.645 346 F HA 0.690 5.216 4.527 -0.002 0.000 0.310 346 F C -0.626 174.941 175.800 -0.389 0.000 1.102 346 F CA -0.977 56.793 58.000 -0.383 0.000 0.952 346 F CB 1.464 39.956 39.000 -0.846 0.000 1.326 346 F HN 0.102 nan 8.300 nan 0.000 0.456 347 T N -1.096 113.276 114.554 -0.303 0.000 2.883 347 T HA 0.751 5.100 4.350 -0.002 0.000 0.296 347 T C -1.397 173.183 174.700 -0.201 0.000 1.117 347 T CA -0.746 61.166 62.100 -0.314 0.000 1.006 347 T CB 1.813 70.592 68.868 -0.148 0.000 1.191 347 T HN 0.522 nan 8.240 nan 0.000 0.508 348 F N 1.676 121.650 119.950 0.040 0.000 2.450 348 F HA 0.602 5.128 4.527 -0.001 0.000 0.332 348 F C -1.773 173.912 175.800 -0.193 0.000 1.093 348 F CA -2.223 55.747 58.000 -0.049 0.000 1.003 348 F CB 0.872 39.799 39.000 -0.122 0.000 1.151 348 F HN 0.442 nan 8.300 nan 0.000 0.474 349 P HA 0.058 nan 4.420 nan 0.000 0.271 349 P C -0.050 177.008 177.300 -0.404 0.000 1.233 349 P CA -0.110 62.783 63.100 -0.344 0.000 0.789 349 P CB 0.934 32.249 31.700 -0.641 0.000 0.951 350 D N 0.080 120.336 120.400 -0.239 0.000 2.218 350 D HA -0.116 4.523 4.640 -0.002 0.000 0.204 350 D C 1.555 177.792 176.300 -0.106 0.000 0.976 350 D CA 1.209 55.139 54.000 -0.115 0.000 0.853 350 D CB -0.583 40.209 40.800 -0.014 0.000 0.939 350 D HN 0.496 nan 8.370 nan 0.000 0.481 351 F N 0.157 120.097 119.950 -0.018 0.000 2.456 351 F HA 0.093 4.619 4.527 -0.002 0.000 0.298 351 F C 0.803 176.568 175.800 -0.057 0.000 1.104 351 F CA -0.339 57.644 58.000 -0.029 0.000 1.435 351 F CB -1.105 37.884 39.000 -0.020 0.000 1.078 351 F HN -0.342 nan 8.300 nan 0.000 0.546 352 V N 3.340 123.067 119.914 -0.312 0.000 2.540 352 V HA 0.071 4.190 4.120 -0.002 0.000 0.297 352 V C 0.995 176.945 176.094 -0.239 0.000 1.024 352 V CA -0.032 62.119 62.300 -0.248 0.000 1.105 352 V CB -0.233 31.312 31.823 -0.464 0.000 0.938 352 V HN 0.535 nan 8.190 nan 0.000 0.482 353 T N 1.398 115.853 114.554 -0.165 0.000 2.788 353 T HA 0.197 4.546 4.350 -0.002 0.000 0.287 353 T C 0.950 175.479 174.700 -0.286 0.000 1.007 353 T CA -0.310 61.705 62.100 -0.141 0.000 1.005 353 T CB 1.127 69.999 68.868 0.007 0.000 1.012 353 T HN 0.601 nan 8.240 nan 0.000 0.530 354 E N 1.060 121.150 120.200 -0.183 0.000 2.106 354 E HA 0.061 4.410 4.350 -0.002 0.000 0.192 354 E C 2.278 178.754 176.600 -0.207 0.000 0.984 354 E CA 1.704 57.991 56.400 -0.188 0.000 0.806 354 E CB -1.035 28.615 29.700 -0.082 0.000 0.750 354 E HN 0.877 nan 8.360 nan 0.000 0.458 355 G N 0.182 108.885 108.800 -0.161 0.000 2.418 355 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.217 355 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.217 355 G C 1.682 176.216 174.900 -0.611 0.000 1.158 355 G CA 1.004 46.045 45.100 -0.098 0.000 0.771 355 G HN 0.418 nan 8.290 nan 0.000 0.545 356 A N 0.881 122.937 122.820 -1.273 0.000 1.902 356 A HA 0.005 4.324 4.320 -0.002 0.000 0.217 356 A C 2.437 179.530 177.584 -0.819 0.000 1.181 356 A CA 1.579 52.706 52.037 -1.517 0.000 0.623 356 A CB -0.383 17.801 19.000 -1.361 0.000 0.818 356 A HN 0.355 nan 8.150 nan 0.000 0.443 357 R N -0.430 119.613 120.500 -0.762 0.000 2.105 357 R HA -0.143 4.196 4.340 -0.002 0.000 0.239 357 R C 2.017 178.172 176.300 -0.241 0.000 1.135 357 R CA 1.461 57.093 56.100 -0.779 0.000 0.967 357 R CB -0.422 29.365 30.300 -0.855 0.000 0.861 357 R HN 0.699 nan 8.270 nan 0.000 0.442 358 D N 0.678 120.960 120.400 -0.198 0.000 2.097 358 D HA -0.149 4.490 4.640 -0.002 0.000 0.197 358 D C 1.934 178.221 176.300 -0.022 0.000 0.984 358 D CA 0.850 54.840 54.000 -0.016 0.000 0.826 358 D CB 0.182 41.034 40.800 0.088 0.000 0.973 358 D HN 0.030 nan 8.370 nan 0.000 0.460 359 L N 1.313 122.391 121.223 -0.243 0.000 1.989 359 L HA -0.146 4.193 4.340 -0.002 0.000 0.211 359 L C 2.451 179.234 176.870 -0.145 0.000 1.071 359 L CA 1.477 56.092 54.840 -0.375 0.000 0.749 359 L CB -0.770 40.947 42.059 -0.571 0.000 0.890 359 L HN 0.084 nan 8.230 nan 0.000 0.431 360 I N -1.125 119.375 120.570 -0.117 0.000 2.286 360 I HA -0.301 3.868 4.170 -0.002 0.000 0.248 360 I C 2.323 178.477 176.117 0.060 0.000 1.115 360 I CA 1.395 62.680 61.300 -0.026 0.000 1.392 360 I CB -0.354 37.713 38.000 0.112 0.000 1.065 360 I HN 0.226 nan 8.210 nan 0.000 0.418 361 S N 0.223 116.043 115.700 0.199 0.000 2.402 361 S HA -0.119 4.350 4.470 -0.002 0.000 0.229 361 S C 2.033 176.727 174.600 0.156 0.000 1.021 361 S CA 1.031 59.390 58.200 0.265 0.000 0.974 361 S CB -0.234 63.120 63.200 0.256 0.000 0.800 361 S HN 0.379 nan 8.310 nan 0.000 0.484 362 R N 0.558 121.118 120.500 0.101 0.000 2.092 362 R HA 0.082 4.421 4.340 -0.002 0.000 0.231 362 R C 2.070 178.422 176.300 0.086 0.000 1.119 362 R CA 0.898 57.057 56.100 0.099 0.000 0.970 362 R CB -0.353 30.008 30.300 0.101 0.000 0.864 362 R HN 0.363 nan 8.270 nan 0.000 0.440 363 L N 0.396 121.640 121.223 0.034 0.000 2.095 363 L HA -0.053 4.285 4.340 -0.002 0.000 0.204 363 L C 1.183 178.052 176.870 -0.002 0.000 1.080 363 L CA 0.711 55.559 54.840 0.013 0.000 0.759 363 L CB -0.122 41.902 42.059 -0.059 0.000 0.914 363 L HN 0.123 nan 8.230 nan 0.000 0.439 364 L N 1.608 122.755 121.223 -0.127 0.000 2.672 364 L HA 0.088 4.427 4.340 -0.002 0.000 0.238 364 L C -0.040 176.977 176.870 0.245 0.000 1.392 364 L CA -0.061 54.630 54.840 -0.250 0.000 1.238 364 L CB -0.652 41.053 42.059 -0.591 0.000 1.548 364 L HN 0.064 nan 8.230 nan 0.000 0.423 365 K N -0.336 120.266 120.400 0.336 0.000 2.172 365 K HA 0.086 4.405 4.320 -0.002 0.000 0.276 365 K C 0.751 177.591 176.600 0.401 0.000 1.013 365 K CA -0.396 56.091 56.287 0.333 0.000 0.913 365 K CB 1.677 34.309 32.500 0.220 0.000 1.055 365 K HN 0.161 nan 8.250 nan 0.000 0.461 366 H N 1.797 121.003 119.070 0.227 0.000 2.319 366 H HA -0.134 4.421 4.556 -0.002 0.000 0.299 366 H C 0.455 175.789 175.328 0.010 0.000 1.092 366 H CA 1.639 57.728 56.048 0.069 0.000 1.302 366 H CB 0.337 30.113 29.762 0.025 0.000 1.373 366 H HN 0.426 nan 8.280 nan 0.000 0.497 367 N N 0.468 119.283 118.700 0.190 0.000 2.401 367 N HA 0.005 4.744 4.740 -0.002 0.000 0.255 367 N C -1.969 173.577 175.510 0.060 0.000 1.110 367 N CA -1.730 51.383 53.050 0.105 0.000 0.949 367 N CB 1.233 39.797 38.487 0.128 0.000 1.110 367 N HN 0.202 nan 8.380 nan 0.000 0.490 368 P HA -0.064 nan 4.420 nan 0.000 0.218 368 P C 0.904 178.233 177.300 0.047 0.000 1.149 368 P CA 1.066 64.179 63.100 0.022 0.000 0.817 368 P CB 0.208 31.892 31.700 -0.026 0.000 0.785 369 S N -0.281 115.442 115.700 0.038 0.000 2.447 369 S HA -0.154 4.315 4.470 -0.002 0.000 0.233 369 S C 1.754 176.389 174.600 0.059 0.000 1.006 369 S CA 0.949 59.174 58.200 0.042 0.000 0.957 369 S CB -0.902 62.317 63.200 0.032 0.000 0.773 369 S HN 0.346 nan 8.310 nan 0.000 0.507 370 Q N 0.392 120.237 119.800 0.074 0.000 2.403 370 Q HA 0.165 4.503 4.340 -0.002 0.000 0.203 370 Q C 0.269 176.329 176.000 0.101 0.000 0.932 370 Q CA 0.095 55.950 55.803 0.086 0.000 0.945 370 Q CB 0.200 28.995 28.738 0.095 0.000 1.045 370 Q HN 0.476 nan 8.270 nan 0.000 0.511 371 R N 1.403 121.968 120.500 0.108 0.000 2.582 371 R HA 0.205 4.544 4.340 -0.002 0.000 0.271 371 R C -2.342 174.023 176.300 0.108 0.000 1.078 371 R CA -1.720 54.453 56.100 0.121 0.000 1.127 371 R CB -0.023 30.362 30.300 0.142 0.000 1.038 371 R HN -0.058 nan 8.270 nan 0.000 0.500 372 P HA 0.058 nan 4.420 nan 0.000 0.274 372 P C -0.258 177.108 177.300 0.110 0.000 1.246 372 P CA -0.164 63.001 63.100 0.109 0.000 0.795 372 P CB 0.563 32.335 31.700 0.120 0.000 1.006 373 M N 0.885 120.547 119.600 0.103 0.000 2.232 373 M HA 0.081 4.560 4.480 -0.002 0.000 0.321 373 M C 1.556 177.925 176.300 0.115 0.000 1.101 373 M CA 0.048 55.412 55.300 0.107 0.000 1.181 373 M CB -0.064 32.591 32.600 0.092 0.000 1.432 373 M HN 0.287 nan 8.290 nan 0.000 0.457 374 L N 0.980 122.275 121.223 0.121 0.000 2.131 374 L HA -0.230 4.109 4.340 -0.002 0.000 0.210 374 L C 2.415 179.346 176.870 0.101 0.000 1.092 374 L CA 1.473 56.378 54.840 0.109 0.000 0.759 374 L CB -0.533 41.583 42.059 0.094 0.000 0.903 374 L HN 0.690 nan 8.230 nan 0.000 0.435 375 R N -0.023 120.535 120.500 0.096 0.000 2.115 375 R HA -0.132 4.207 4.340 -0.002 0.000 0.230 375 R C 1.919 178.277 176.300 0.098 0.000 1.111 375 R CA 0.994 57.147 56.100 0.089 0.000 0.976 375 R CB -0.627 29.720 30.300 0.078 0.000 0.870 375 R HN 0.370 nan 8.270 nan 0.000 0.445 376 E N 0.535 120.799 120.200 0.106 0.000 2.106 376 E HA -0.108 4.241 4.350 -0.002 0.000 0.192 376 E C 1.908 178.609 176.600 0.167 0.000 0.984 376 E CA 1.240 57.715 56.400 0.124 0.000 0.806 376 E CB -0.009 29.764 29.700 0.121 0.000 0.750 376 E HN 0.088 nan 8.360 nan 0.000 0.458 377 V N 1.452 121.459 119.914 0.155 0.000 2.287 377 V HA -0.271 3.848 4.120 -0.002 0.000 0.248 377 V C 2.291 178.490 176.094 0.174 0.000 1.053 377 V CA 1.561 63.960 62.300 0.165 0.000 1.027 377 V CB -0.430 31.469 31.823 0.126 0.000 0.646 377 V HN 0.276 nan 8.190 nan 0.000 0.447 378 L N -0.440 120.863 121.223 0.133 0.000 2.141 378 L HA -0.137 4.202 4.340 -0.002 0.000 0.209 378 L C 2.122 179.056 176.870 0.107 0.000 1.094 378 L CA 1.463 56.369 54.840 0.111 0.000 0.763 378 L CB -0.368 41.745 42.059 0.090 0.000 0.908 378 L HN 0.404 nan 8.230 nan 0.000 0.437 379 E N -2.034 118.235 120.200 0.116 0.000 2.476 379 E HA -0.000 4.349 4.350 -0.002 0.000 0.196 379 E C -0.025 176.642 176.600 0.112 0.000 1.029 379 E CA -0.230 56.226 56.400 0.093 0.000 0.896 379 E CB 0.172 29.912 29.700 0.067 0.000 1.012 379 E HN 0.370 nan 8.360 nan 0.000 0.475 380 H N 2.165 121.289 119.070 0.090 0.000 2.964 380 H HA -0.010 4.545 4.556 -0.002 0.000 0.328 380 H C -1.370 174.029 175.328 0.118 0.000 1.030 380 H CA -1.164 54.955 56.048 0.117 0.000 1.445 380 H CB 1.016 30.877 29.762 0.164 0.000 1.449 380 H HN -0.101 nan 8.280 nan 0.000 0.581 381 P HA -0.195 nan 4.420 nan 0.000 0.218 381 P C 1.245 178.632 177.300 0.146 0.000 1.148 381 P CA 1.149 64.221 63.100 -0.048 0.000 0.822 381 P CB -0.091 31.542 31.700 -0.111 0.000 0.784 382 W N 0.819 122.247 121.300 0.213 0.000 2.388 382 W HA -0.112 4.547 4.660 -0.002 0.000 0.294 382 W C 2.017 178.638 176.519 0.170 0.000 1.212 382 W CA 1.069 58.556 57.345 0.235 0.000 1.271 382 W CB -0.573 29.060 29.460 0.289 0.000 1.126 382 W HN -0.258 nan 8.180 nan 0.000 0.535 383 I N 0.605 121.309 120.570 0.223 0.000 2.252 383 I HA -0.244 3.925 4.170 -0.002 0.000 0.245 383 I C 2.522 178.575 176.117 -0.105 0.000 1.102 383 I CA 2.202 63.472 61.300 -0.049 0.000 1.385 383 I CB -1.891 36.188 38.000 0.131 0.000 1.064 383 I HN 0.133 nan 8.210 nan 0.000 0.414 384 T N -0.684 113.863 114.554 -0.012 0.000 2.915 384 T HA 0.020 4.369 4.350 -0.002 0.000 0.269 384 T C 1.950 176.601 174.700 -0.082 0.000 1.071 384 T CA 0.968 63.046 62.100 -0.037 0.000 1.132 384 T CB -0.317 68.550 68.868 -0.003 0.000 0.878 384 T HN 0.265 nan 8.240 nan 0.000 0.479 385 A N 2.087 124.840 122.820 -0.111 0.000 1.970 385 A HA 0.072 4.391 4.320 -0.002 0.000 0.216 385 A C 2.330 179.791 177.584 -0.205 0.000 1.170 385 A CA 0.987 52.948 52.037 -0.127 0.000 0.645 385 A CB -0.292 18.656 19.000 -0.086 0.000 0.816 385 A HN 0.535 nan 8.150 nan 0.000 0.447 386 N N -1.061 117.430 118.700 -0.348 0.000 2.294 386 N HA 0.041 4.780 4.740 -0.002 0.000 0.186 386 N C 0.117 175.437 175.510 -0.317 0.000 1.107 386 N CA 0.394 53.205 53.050 -0.399 0.000 0.884 386 N CB 0.558 38.611 38.487 -0.723 0.000 1.030 386 N HN 0.256 nan 8.380 nan 0.000 0.482 387 S N 0.751 116.294 115.700 -0.261 0.000 2.665 387 S HA 0.294 4.763 4.470 -0.002 0.000 0.230 387 S C 0.597 175.123 174.600 -0.123 0.000 1.326 387 S CA -0.597 57.493 58.200 -0.182 0.000 1.055 387 S CB -0.047 63.068 63.200 -0.142 0.000 1.178 387 S HN 0.050 nan 8.310 nan 0.000 0.489 388 S N 2.804 118.433 115.700 -0.118 0.000 2.524 388 S HA 0.182 4.651 4.470 -0.002 0.000 0.216 388 S C 0.597 175.156 174.600 -0.068 0.000 0.987 388 S CA -0.220 57.928 58.200 -0.086 0.000 0.909 388 S CB 0.081 63.229 63.200 -0.086 0.000 0.781 388 S HN 0.558 nan 8.310 nan 0.000 0.521 389 K N 3.186 123.543 120.400 -0.072 0.000 2.472 389 K HA 0.107 4.426 4.320 -0.002 0.000 0.280 389 K C -2.631 173.946 176.600 -0.039 0.000 1.028 389 K CA -0.861 55.393 56.287 -0.056 0.000 1.045 389 K CB -0.249 32.217 32.500 -0.057 0.000 0.902 389 K HN 0.103 nan 8.250 nan 0.000 0.478 390 P HA -0.042 nan 4.420 nan 0.000 0.262 390 P C -0.420 176.870 177.300 -0.018 0.000 1.182 390 P CA 0.272 63.360 63.100 -0.021 0.000 0.761 390 P CB 0.593 32.281 31.700 -0.020 0.000 0.795 391 S N 0.000 115.695 115.700 -0.009 0.000 2.498 391 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 391 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 391 S CB 0.000 63.205 63.200 0.008 0.000 0.593 391 S HN 0.000 nan 8.310 nan 0.000 0.517