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 3fln_1_C DATA FIRST_RESID 3 DATA SEQUENCE QERPTFYRQE LNKTIWEVPE RYQNLSPVGS GAYGSVCAAF DTKTGLRVAV DATA SEQUENCE KKLSKPFQSI IHAKRTYREL RLLKHMKHEN VIGLLDVFTP ARSLEEFNDV DATA SEQUENCE YLVTHLMGAD LNNIVKXXXX TDDHVQFLIY QILRGLKYIH SADIIHRDLK DATA SEQUENCE PSNLAVNEDC ELKILDFGLX XXTDDEMTGY VATRWYRAPE IMLNWMHYNQ DATA SEQUENCE TVDIWSVGCI MAELLTGRTL FPGTDHIDQL KLILRLVGTP GAELLKKISS DATA SEQUENCE ESARNYIQSL TQMPKMNFAN VFIGANPLAV DLLEKMLVLD SDKRITAAQA DATA SEQUENCE LAHAYFAQYH DPDDEPVADP YDQSFESRDL LIDEWKSLTY DEVISFVPPP 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.040 176.000 0.066 0.000 1.003 3 Q CA 0.000 55.851 55.803 0.080 0.000 1.022 3 Q CB 0.000 28.801 28.738 0.104 0.000 1.108 4 E N 2.361 122.587 120.200 0.043 0.000 2.614 4 E HA -0.029 4.329 4.350 0.013 0.000 0.245 4 E C -0.420 176.210 176.600 0.050 0.000 1.039 4 E CA 0.153 56.577 56.400 0.039 0.000 0.948 4 E CB 0.388 30.101 29.700 0.021 0.000 0.937 4 E HN 0.172 nan 8.360 nan 0.000 0.498 5 R N 5.346 125.891 120.500 0.075 0.000 2.549 5 R HA -0.025 4.324 4.340 0.013 0.000 0.336 5 R C -1.741 174.621 176.300 0.104 0.000 0.891 5 R CA -0.911 55.263 56.100 0.124 0.000 1.102 5 R CB 0.033 30.418 30.300 0.141 0.000 0.899 5 R HN 0.414 nan 8.270 nan 0.000 0.407 6 P HA 0.072 nan 4.420 nan 0.000 0.274 6 P C -0.706 176.621 177.300 0.045 0.000 1.246 6 P CA -0.308 62.768 63.100 -0.039 0.000 0.795 6 P CB 0.648 32.206 31.700 -0.237 0.000 1.006 7 T N 1.495 116.049 114.554 -0.001 0.000 2.832 7 T HA 0.318 4.676 4.350 0.013 0.000 0.296 7 T C 0.015 174.736 174.700 0.035 0.000 0.968 7 T CA 0.283 62.441 62.100 0.097 0.000 1.107 7 T CB -0.291 68.612 68.868 0.059 0.000 0.916 7 T HN 0.141 nan 8.240 nan 0.000 0.517 8 F N 2.563 122.532 119.950 0.031 0.000 2.425 8 F HA 0.558 5.093 4.527 0.013 0.000 0.331 8 F C 0.114 175.995 175.800 0.134 0.000 1.085 8 F CA -1.071 56.946 58.000 0.028 0.000 1.028 8 F CB 1.144 40.132 39.000 -0.020 0.000 1.177 8 F HN 0.604 nan 8.300 nan 0.000 0.487 9 Y N -0.299 120.083 120.300 0.137 0.000 2.570 9 Y HA 0.821 5.379 4.550 0.013 0.000 0.345 9 Y C -1.148 174.841 175.900 0.147 0.000 1.014 9 Y CA -1.680 56.489 58.100 0.116 0.000 1.063 9 Y CB 1.257 39.754 38.460 0.060 0.000 1.272 9 Y HN 0.474 nan 8.280 nan 0.000 0.477 10 R N 2.055 122.644 120.500 0.149 0.000 2.532 10 R HA 0.510 4.858 4.340 0.013 0.000 0.295 10 R C -1.324 175.050 176.300 0.124 0.000 0.968 10 R CA -0.922 55.232 56.100 0.090 0.000 0.916 10 R CB 1.949 32.325 30.300 0.127 0.000 1.124 10 R HN 0.845 nan 8.270 nan 0.000 0.463 11 Q N 1.117 120.982 119.800 0.109 0.000 2.353 11 Q HA 0.152 4.500 4.340 0.013 0.000 0.275 11 Q C -1.623 174.460 176.000 0.137 0.000 1.029 11 Q CA -0.573 55.302 55.803 0.119 0.000 0.848 11 Q CB 2.413 31.205 28.738 0.090 0.000 1.390 11 Q HN 0.572 nan 8.270 nan 0.000 0.401 12 E N 3.714 123.974 120.200 0.101 0.000 2.200 12 E HA 0.297 4.655 4.350 0.013 0.000 0.283 12 E C -0.618 175.993 176.600 0.018 0.000 1.015 12 E CA 0.119 56.579 56.400 0.100 0.000 0.819 12 E CB 0.827 30.577 29.700 0.084 0.000 1.081 12 E HN 0.673 nan 8.360 nan 0.000 0.397 13 L N 3.270 124.480 121.223 -0.022 0.000 3.327 13 L HA 0.194 4.542 4.340 0.013 0.000 0.168 13 L C 0.692 177.511 176.870 -0.085 0.000 1.196 13 L CA -0.361 54.367 54.840 -0.188 0.000 0.848 13 L CB 0.195 41.879 42.059 -0.627 0.000 1.459 13 L HN 0.402 nan 8.230 nan 0.000 0.574 14 N N 1.580 120.279 118.700 -0.002 0.000 3.250 14 N HA 0.073 4.821 4.740 0.013 0.000 0.307 14 N C -0.488 175.105 175.510 0.138 0.000 1.355 14 N CA 0.048 53.155 53.050 0.094 0.000 1.192 14 N CB 0.682 39.273 38.487 0.172 0.000 1.478 14 N HN 0.105 nan 8.380 nan 0.000 0.543 15 K N -1.268 119.190 120.400 0.096 0.000 3.193 15 K HA -0.172 4.156 4.320 0.013 0.000 0.294 15 K C 0.189 176.856 176.600 0.111 0.000 1.185 15 K CA 1.212 57.551 56.287 0.086 0.000 0.866 15 K CB -1.950 30.584 32.500 0.057 0.000 1.227 15 K HN 0.647 nan 8.250 nan 0.000 0.467 16 T N -2.759 111.904 114.554 0.182 0.000 2.887 16 T HA 0.736 5.094 4.350 0.013 0.000 0.292 16 T C -0.011 174.857 174.700 0.280 0.000 1.087 16 T CA -0.925 61.284 62.100 0.182 0.000 1.009 16 T CB 1.639 70.587 68.868 0.133 0.000 1.203 16 T HN 0.314 nan 8.240 nan 0.000 0.518 17 I N -1.077 119.626 120.570 0.222 0.000 2.325 17 I HA 0.671 4.849 4.170 0.013 0.000 0.291 17 I C -1.230 175.102 176.117 0.358 0.000 1.019 17 I CA -0.800 60.659 61.300 0.265 0.000 1.302 17 I CB 0.222 38.321 38.000 0.164 0.000 1.401 17 I HN 0.570 nan 8.210 nan 0.000 0.485 18 W N 4.983 126.355 121.300 0.120 0.000 2.361 18 W HA 0.527 5.195 4.660 0.013 0.000 0.309 18 W C 0.059 176.623 176.519 0.075 0.000 1.122 18 W CA -0.437 57.028 57.345 0.200 0.000 1.208 18 W CB 0.975 30.536 29.460 0.169 0.000 1.246 18 W HN 0.580 nan 8.180 nan 0.000 0.490 19 E N 3.226 123.571 120.200 0.241 0.000 2.141 19 E HA 0.479 4.837 4.350 0.013 0.000 0.259 19 E C -1.223 175.394 176.600 0.029 0.000 0.883 19 E CA -0.520 55.944 56.400 0.106 0.000 0.744 19 E CB 0.926 30.719 29.700 0.155 0.000 1.150 19 E HN 0.332 nan 8.360 nan 0.000 0.420 20 V N 1.496 121.331 119.914 -0.131 0.000 2.962 20 V HA 0.717 4.845 4.120 0.013 0.000 0.313 20 V C -2.765 172.953 176.094 -0.628 0.000 1.099 20 V CA -2.889 59.178 62.300 -0.389 0.000 0.971 20 V CB 1.578 33.282 31.823 -0.198 0.000 1.028 20 V HN 0.508 nan 8.190 nan 0.000 0.430 21 P HA 0.150 nan 4.420 nan 0.000 0.266 21 P C 0.657 177.791 177.300 -0.275 0.000 1.193 21 P CA 0.281 62.828 63.100 -0.922 0.000 0.770 21 P CB 0.440 31.559 31.700 -0.968 0.000 0.836 22 E N 2.348 122.463 120.200 -0.142 0.000 2.171 22 E HA -0.288 4.070 4.350 0.013 0.000 0.197 22 E C 1.920 178.458 176.600 -0.103 0.000 0.997 22 E CA 1.094 57.486 56.400 -0.012 0.000 0.810 22 E CB -0.210 29.432 29.700 -0.096 0.000 0.738 22 E HN 0.504 nan 8.360 nan 0.000 0.467 23 R N 0.599 120.923 120.500 -0.294 0.000 2.139 23 R HA -0.169 4.179 4.340 0.013 0.000 0.243 23 R C 0.173 176.236 176.300 -0.395 0.000 1.145 23 R CA 1.108 56.957 56.100 -0.418 0.000 0.976 23 R CB -0.648 29.267 30.300 -0.642 0.000 0.866 23 R HN 0.102 nan 8.270 nan 0.000 0.449 24 Y N 2.145 122.428 120.300 -0.028 0.000 2.383 24 Y HA 0.306 4.864 4.550 0.013 0.000 0.344 24 Y C 0.311 176.315 175.900 0.174 0.000 0.986 24 Y CA -0.598 57.527 58.100 0.041 0.000 1.175 24 Y CB 0.839 39.311 38.460 0.020 0.000 1.152 24 Y HN 0.032 nan 8.280 nan 0.000 0.511 25 Q N 1.316 121.299 119.800 0.306 0.000 2.416 25 Q HA 0.331 4.679 4.340 0.013 0.000 0.279 25 Q C -0.217 175.933 176.000 0.251 0.000 1.101 25 Q CA -1.159 54.806 55.803 0.269 0.000 0.830 25 Q CB 1.702 30.559 28.738 0.197 0.000 1.402 25 Q HN 0.781 nan 8.270 nan 0.000 0.445 26 N N -0.059 118.750 118.700 0.182 0.000 2.727 26 N HA -0.221 4.527 4.740 0.013 0.000 0.251 26 N C -1.002 174.566 175.510 0.097 0.000 1.040 26 N CA -0.102 53.019 53.050 0.118 0.000 0.712 26 N CB -1.211 37.332 38.487 0.093 0.000 0.912 26 N HN 0.270 nan 8.380 nan 0.000 0.545 27 L N 0.598 121.873 121.223 0.087 0.000 2.462 27 L HA 0.294 4.642 4.340 0.013 0.000 0.272 27 L C 0.616 177.441 176.870 -0.074 0.000 1.166 27 L CA 0.960 55.796 54.840 -0.006 0.000 0.880 27 L CB 1.346 43.370 42.059 -0.058 0.000 1.142 27 L HN 0.243 nan 8.230 nan 0.000 0.473 28 S N 4.636 120.278 115.700 -0.096 0.000 2.619 28 S HA 0.610 5.088 4.470 0.013 0.000 0.280 28 S C -2.692 171.829 174.600 -0.131 0.000 1.150 28 S CA -1.405 56.735 58.200 -0.100 0.000 0.978 28 S CB 1.504 64.678 63.200 -0.043 0.000 1.041 28 S HN 0.218 nan 8.310 nan 0.000 0.485 29 P HA 0.069 nan 4.420 nan 0.000 0.264 29 P C 0.260 177.518 177.300 -0.069 0.000 1.183 29 P CA -0.084 62.934 63.100 -0.136 0.000 0.763 29 P CB 0.694 32.325 31.700 -0.114 0.000 0.807 30 V N 2.009 121.894 119.914 -0.048 0.000 2.788 30 V HA 0.387 4.516 4.120 0.013 0.000 0.241 30 V C 1.137 177.220 176.094 -0.017 0.000 1.083 30 V CA 1.704 63.990 62.300 -0.022 0.000 1.103 30 V CB -0.502 31.316 31.823 -0.008 0.000 0.800 30 V HN 0.931 nan 8.190 nan 0.000 0.476 31 G N 0.086 108.879 108.800 -0.011 0.000 2.332 31 G HA2 0.145 4.113 3.960 0.013 0.000 0.265 31 G HA3 0.145 4.113 3.960 0.013 0.000 0.265 31 G C -0.601 174.300 174.900 0.002 0.000 1.329 31 G CA -0.075 45.020 45.100 -0.008 0.000 0.949 31 G HN 0.546 nan 8.290 nan 0.000 0.476 32 S N -0.452 115.240 115.700 -0.012 0.000 2.562 32 S HA 0.778 5.256 4.470 0.013 0.000 0.275 32 S C 0.572 175.144 174.600 -0.047 0.000 1.281 32 S CA 0.573 58.759 58.200 -0.022 0.000 1.045 32 S CB 1.498 64.676 63.200 -0.035 0.000 0.962 32 S HN 2.034 nan 8.310 nan 0.000 0.503 33 G N 0.195 108.957 108.800 -0.063 0.000 3.108 33 G HA2 0.687 4.655 3.960 0.013 0.000 0.268 33 G HA3 0.687 4.655 3.960 0.013 0.000 0.268 33 G C -0.525 174.260 174.900 -0.191 0.000 1.361 33 G CA -0.883 44.152 45.100 -0.109 0.000 1.047 33 G HN 1.192 nan 8.290 nan 0.000 0.540 34 A N -0.831 121.819 122.820 -0.282 0.000 2.476 34 A HA 0.490 4.818 4.320 0.013 0.000 0.275 34 A C -0.242 177.056 177.584 -0.476 0.000 1.133 34 A CA 0.020 51.722 52.037 -0.558 0.000 0.797 34 A CB -1.053 17.562 19.000 -0.641 0.000 1.081 34 A HN 1.385 nan 8.150 nan 0.000 0.510 35 Y N -0.519 119.694 120.300 -0.146 0.000 4.272 35 Y HA -0.159 4.399 4.550 0.013 0.000 0.232 35 Y C 0.904 176.703 175.900 -0.168 0.000 1.149 35 Y CA 1.091 59.087 58.100 -0.174 0.000 1.961 35 Y CB -1.761 36.563 38.460 -0.227 0.000 1.611 35 Y HN 1.720 nan 8.280 nan 0.000 0.682 36 G N -1.268 107.502 108.800 -0.050 0.000 2.338 36 G HA2 0.526 4.494 3.960 0.013 0.000 0.295 36 G HA3 0.526 4.494 3.960 0.013 0.000 0.295 36 G C -0.775 174.110 174.900 -0.026 0.000 1.461 36 G CA -0.535 44.525 45.100 -0.067 0.000 0.817 36 G HN 0.739 nan 8.290 nan 0.000 0.556 37 S N -1.244 114.481 115.700 0.041 0.000 2.616 37 S HA 0.783 5.261 4.470 0.013 0.000 0.277 37 S C -0.216 174.533 174.600 0.249 0.000 1.234 37 S CA -0.701 57.586 58.200 0.145 0.000 1.028 37 S CB 1.878 65.218 63.200 0.233 0.000 0.988 37 S HN 1.151 nan 8.310 nan 0.000 0.522 38 V N 1.133 121.155 119.914 0.179 0.000 2.555 38 V HA 0.472 4.600 4.120 0.013 0.000 0.302 38 V C -0.294 175.848 176.094 0.080 0.000 1.038 38 V CA -0.713 61.689 62.300 0.170 0.000 0.887 38 V CB 1.205 33.065 31.823 0.062 0.000 0.991 38 V HN 1.146 nan 8.190 nan 0.000 0.434 39 C N 3.516 122.851 119.300 0.058 0.000 2.456 39 C HA 0.841 5.309 4.460 0.013 0.000 0.325 39 C C 0.767 175.742 174.990 -0.025 0.000 1.217 39 C CA -0.777 58.164 59.018 -0.129 0.000 1.687 39 C CB 1.211 28.673 27.740 -0.464 0.000 2.270 39 C HN 1.021 nan 8.230 nan 0.000 0.499 40 A N 2.253 125.056 122.820 -0.029 0.000 2.340 40 A HA 0.825 5.154 4.320 0.013 0.000 0.268 40 A C 0.016 177.624 177.584 0.040 0.000 1.100 40 A CA 0.165 52.214 52.037 0.020 0.000 0.803 40 A CB 0.354 19.369 19.000 0.025 0.000 1.043 40 A HN 1.565 nan 8.150 nan 0.000 0.488 41 A N 0.773 123.650 122.820 0.095 0.000 2.609 41 A HA 0.658 4.986 4.320 0.013 0.000 0.291 41 A C -1.393 176.341 177.584 0.250 0.000 1.096 41 A CA -0.475 51.660 52.037 0.162 0.000 0.684 41 A CB 0.772 19.867 19.000 0.158 0.000 1.282 41 A HN 1.453 nan 8.150 nan 0.000 0.412 42 F N 1.524 121.551 119.950 0.129 0.000 2.411 42 F HA 0.526 5.062 4.527 0.014 0.000 0.352 42 F C -0.231 175.665 175.800 0.160 0.000 1.123 42 F CA -0.757 57.313 58.000 0.117 0.000 1.044 42 F CB 1.189 40.231 39.000 0.069 0.000 1.135 42 F HN 0.541 nan 8.300 nan 0.000 0.461 43 D N 4.118 124.269 120.400 -0.414 0.000 2.393 43 D HA 0.086 4.734 4.640 0.013 0.000 0.232 43 D C 1.217 177.061 176.300 -0.761 0.000 1.192 43 D CA 0.073 53.852 54.000 -0.368 0.000 0.882 43 D CB 1.101 41.846 40.800 -0.093 0.000 1.038 43 D HN 0.672 nan 8.370 nan 0.000 0.499 44 T N 1.220 115.455 114.554 -0.532 0.000 3.007 44 T HA -0.173 4.185 4.350 0.013 0.000 0.270 44 T C 1.632 176.185 174.700 -0.244 0.000 1.107 44 T CA 0.847 62.746 62.100 -0.335 0.000 1.118 44 T CB 0.059 68.888 68.868 -0.064 0.000 0.889 44 T HN 0.246 nan 8.240 nan 0.000 0.506 45 K N 2.263 122.497 120.400 -0.278 0.000 2.076 45 K HA -0.020 4.308 4.320 0.013 0.000 0.204 45 K C 2.280 178.791 176.600 -0.148 0.000 1.051 45 K CA 1.866 58.038 56.287 -0.192 0.000 0.949 45 K CB -0.663 31.711 32.500 -0.210 0.000 0.726 45 K HN 0.517 nan 8.250 nan 0.000 0.443 46 T N -4.515 109.932 114.554 -0.179 0.000 3.015 46 T HA 0.267 4.625 4.350 0.013 0.000 0.250 46 T C 1.391 176.024 174.700 -0.111 0.000 1.057 46 T CA 0.322 62.356 62.100 -0.110 0.000 1.066 46 T CB 0.164 68.989 68.868 -0.071 0.000 0.959 46 T HN 0.351 nan 8.240 nan 0.000 0.488 47 G N 1.473 110.125 108.800 -0.247 0.000 2.143 47 G HA2 -0.199 3.769 3.960 0.013 0.000 0.249 47 G HA3 -0.199 3.769 3.960 0.013 0.000 0.249 47 G C -0.118 174.731 174.900 -0.086 0.000 0.981 47 G CA 0.226 45.220 45.100 -0.176 0.000 0.665 47 G HN 0.634 nan 8.290 nan 0.000 0.528 48 L N 0.338 121.466 121.223 -0.158 0.000 2.334 48 L HA 0.521 4.869 4.340 0.013 0.000 0.277 48 L C 1.217 178.100 176.870 0.021 0.000 1.075 48 L CA -0.962 53.879 54.840 0.002 0.000 0.804 48 L CB 0.931 43.005 42.059 0.025 0.000 1.174 48 L HN 0.066 nan 8.230 nan 0.000 0.438 49 R N 2.187 122.786 120.500 0.164 0.000 2.347 49 R HA 0.378 4.727 4.340 0.013 0.000 0.304 49 R C -0.663 175.713 176.300 0.127 0.000 1.072 49 R CA -0.328 55.888 56.100 0.194 0.000 0.980 49 R CB 0.973 31.390 30.300 0.196 0.000 0.986 49 R HN 0.488 nan 8.270 nan 0.000 0.448 50 V N -0.654 119.324 119.914 0.106 0.000 2.960 50 V HA 0.857 4.985 4.120 0.013 0.000 0.315 50 V C -0.353 175.769 176.094 0.047 0.000 1.087 50 V CA -1.224 61.110 62.300 0.057 0.000 0.982 50 V CB 1.993 33.834 31.823 0.030 0.000 1.039 50 V HN 0.767 nan 8.190 nan 0.000 0.437 51 A N 2.733 125.570 122.820 0.028 0.000 2.260 51 A HA 0.802 5.131 4.320 0.013 0.000 0.314 51 A C -0.515 177.077 177.584 0.014 0.000 1.257 51 A CA -0.589 51.465 52.037 0.029 0.000 0.871 51 A CB 1.029 20.049 19.000 0.034 0.000 1.166 51 A HN 1.280 nan 8.150 nan 0.000 0.522 52 V N 3.298 123.251 119.914 0.064 0.000 2.357 52 V HA 0.366 4.495 4.120 0.013 0.000 0.284 52 V C 0.166 176.410 176.094 0.250 0.000 1.018 52 V CA -0.550 61.824 62.300 0.123 0.000 0.841 52 V CB 1.303 33.257 31.823 0.218 0.000 0.991 52 V HN 0.888 nan 8.190 nan 0.000 0.437 53 K N 4.484 124.927 120.400 0.071 0.000 2.265 53 K HA 0.426 4.754 4.320 0.013 0.000 0.267 53 K C -0.339 176.103 176.600 -0.264 0.000 0.994 53 K CA -0.642 55.645 56.287 0.001 0.000 0.860 53 K CB 0.984 33.445 32.500 -0.065 0.000 1.099 53 K HN 0.619 nan 8.250 nan 0.000 0.448 54 K N 6.206 126.295 120.400 -0.518 0.000 2.253 54 K HA 0.223 4.551 4.320 0.013 0.000 0.277 54 K C -0.573 175.660 176.600 -0.611 0.000 1.053 54 K CA -0.527 55.151 56.287 -1.015 0.000 0.892 54 K CB 0.583 32.000 32.500 -1.805 0.000 1.102 54 K HN 0.608 nan 8.250 nan 0.000 0.469 55 L N 3.677 124.565 121.223 -0.558 0.000 2.410 55 L HA 0.073 4.421 4.340 0.013 0.000 0.273 55 L C 0.354 177.013 176.870 -0.351 0.000 1.152 55 L CA -0.245 54.372 54.840 -0.371 0.000 0.855 55 L CB 1.038 42.882 42.059 -0.359 0.000 1.129 55 L HN 0.703 nan 8.230 nan 0.000 0.463 56 S N 3.752 119.321 115.700 -0.218 0.000 2.465 56 S HA 0.240 4.718 4.470 0.013 0.000 0.279 56 S C -0.077 174.446 174.600 -0.128 0.000 1.201 56 S CA -0.978 57.125 58.200 -0.162 0.000 1.053 56 S CB 1.038 64.191 63.200 -0.078 0.000 0.953 56 S HN 0.577 nan 8.310 nan 0.000 0.488 57 K N 1.518 121.821 120.400 -0.161 0.000 3.689 57 K HA -0.114 4.214 4.320 0.013 0.000 0.276 57 K C -2.040 174.450 176.600 -0.183 0.000 0.932 57 K CA 0.530 56.726 56.287 -0.152 0.000 0.758 57 K CB -1.336 31.090 32.500 -0.123 0.000 1.500 57 K HN 0.589 nan 8.250 nan 0.000 0.448 58 P HA -0.122 nan 4.420 nan 0.000 0.223 58 P C 0.488 177.279 177.300 -0.849 0.000 1.151 58 P CA 1.178 63.842 63.100 -0.728 0.000 0.787 58 P CB 0.043 31.052 31.700 -1.152 0.000 0.788 59 F N -0.987 118.909 119.950 -0.091 0.000 2.835 59 F HA 0.373 4.908 4.527 0.013 0.000 0.342 59 F C 2.200 177.952 175.800 -0.082 0.000 1.202 59 F CA -0.510 57.451 58.000 -0.065 0.000 1.240 59 F CB -0.132 38.816 39.000 -0.087 0.000 1.005 59 F HN -0.185 nan 8.300 nan 0.000 0.507 60 Q N 1.182 120.947 119.800 -0.060 0.000 2.119 60 Q HA -0.081 4.267 4.340 0.013 0.000 0.201 60 Q C 0.779 176.700 176.000 -0.132 0.000 0.972 60 Q CA 1.411 57.113 55.803 -0.168 0.000 0.847 60 Q CB 0.360 28.852 28.738 -0.409 0.000 0.903 60 Q HN 0.495 nan 8.270 nan 0.000 0.433 61 S N -2.664 112.980 115.700 -0.093 0.000 2.720 61 S HA 0.327 4.805 4.470 0.013 0.000 0.287 61 S C 0.755 175.404 174.600 0.083 0.000 1.168 61 S CA -0.832 57.361 58.200 -0.011 0.000 0.832 61 S CB 0.174 63.348 63.200 -0.042 0.000 1.166 61 S HN 0.202 nan 8.310 nan 0.000 0.493 62 I N 0.792 121.419 120.570 0.095 0.000 2.179 62 I HA -0.154 4.024 4.170 0.013 0.000 0.242 62 I C 2.149 178.280 176.117 0.023 0.000 1.088 62 I CA 1.436 62.816 61.300 0.133 0.000 1.357 62 I CB -0.486 37.611 38.000 0.162 0.000 1.051 62 I HN 0.592 nan 8.210 nan 0.000 0.409 63 I N -0.049 120.534 120.570 0.022 0.000 2.163 63 I HA -0.352 3.826 4.170 0.013 0.000 0.243 63 I C 2.618 178.666 176.117 -0.115 0.000 1.085 63 I CA 1.560 62.832 61.300 -0.047 0.000 1.347 63 I CB -0.676 37.324 38.000 0.000 0.000 1.044 63 I HN 0.316 nan 8.210 nan 0.000 0.408 64 H N 0.295 119.258 119.070 -0.178 0.000 2.326 64 H HA -0.105 4.459 4.556 0.014 0.000 0.301 64 H C 2.379 177.561 175.328 -0.244 0.000 1.081 64 H CA 1.383 57.285 56.048 -0.244 0.000 1.334 64 H CB 0.059 29.701 29.762 -0.201 0.000 1.385 64 H HN 0.379 nan 8.280 nan 0.000 0.504 65 A N 1.317 124.154 122.820 0.028 0.000 1.902 65 A HA -0.187 4.141 4.320 0.013 0.000 0.217 65 A C 2.325 179.862 177.584 -0.079 0.000 1.181 65 A CA 1.670 53.797 52.037 0.151 0.000 0.623 65 A CB -0.385 18.855 19.000 0.399 0.000 0.818 65 A HN 0.288 nan 8.150 nan 0.000 0.443 66 K N 0.060 120.181 120.400 -0.464 0.000 2.057 66 K HA -0.191 4.137 4.320 0.013 0.000 0.206 66 K C 2.348 178.719 176.600 -0.381 0.000 1.050 66 K CA 1.508 57.270 56.287 -0.876 0.000 0.935 66 K CB -0.202 31.668 32.500 -1.049 0.000 0.715 66 K HN 0.618 nan 8.250 nan 0.000 0.439 67 R N -0.332 119.967 120.500 -0.335 0.000 2.115 67 R HA -0.049 4.299 4.340 0.013 0.000 0.230 67 R C 1.719 177.852 176.300 -0.278 0.000 1.111 67 R CA 1.718 57.618 56.100 -0.332 0.000 0.976 67 R CB -0.678 29.273 30.300 -0.581 0.000 0.870 67 R HN -0.002 nan 8.270 nan 0.000 0.445 68 T N 0.726 115.127 114.554 -0.255 0.000 2.674 68 T HA -0.201 4.157 4.350 0.013 0.000 0.265 68 T C 1.381 176.065 174.700 -0.026 0.000 1.039 68 T CA 1.588 63.575 62.100 -0.187 0.000 1.150 68 T CB -0.502 68.184 68.868 -0.303 0.000 0.864 68 T HN 0.348 nan 8.240 nan 0.000 0.427 69 Y N 2.352 122.613 120.300 -0.066 0.000 2.128 69 Y HA -0.189 4.370 4.550 0.014 0.000 0.284 69 Y C 2.693 178.494 175.900 -0.164 0.000 1.154 69 Y CA 1.696 59.761 58.100 -0.059 0.000 1.149 69 Y CB -0.326 38.121 38.460 -0.022 0.000 0.976 69 Y HN 0.000 nan 8.280 nan 0.000 0.505 70 R N 0.433 120.843 120.500 -0.151 0.000 2.080 70 R HA -0.266 4.082 4.340 0.013 0.000 0.236 70 R C 2.391 178.655 176.300 -0.059 0.000 1.137 70 R CA 2.197 58.278 56.100 -0.031 0.000 0.943 70 R CB -0.559 29.835 30.300 0.158 0.000 0.846 70 R HN 0.589 nan 8.270 nan 0.000 0.431 71 E N 0.028 120.180 120.200 -0.081 0.000 2.077 71 E HA -0.219 4.139 4.350 0.013 0.000 0.193 71 E C 2.030 178.574 176.600 -0.093 0.000 0.989 71 E CA 1.211 57.559 56.400 -0.087 0.000 0.800 71 E CB -0.120 29.534 29.700 -0.077 0.000 0.746 71 E HN 0.304 nan 8.360 nan 0.000 0.452 72 L N 1.267 122.423 121.223 -0.110 0.000 2.017 72 L HA -0.152 4.196 4.340 0.013 0.000 0.208 72 L C 2.293 179.115 176.870 -0.080 0.000 1.073 72 L CA 1.672 56.460 54.840 -0.088 0.000 0.745 72 L CB -0.465 41.562 42.059 -0.053 0.000 0.894 72 L HN 0.049 nan 8.230 nan 0.000 0.432 73 R N -0.396 119.977 120.500 -0.212 0.000 2.083 73 R HA -0.128 4.220 4.340 0.013 0.000 0.237 73 R C 2.304 178.693 176.300 0.148 0.000 1.137 73 R CA 1.759 57.793 56.100 -0.110 0.000 0.951 73 R CB -1.081 28.996 30.300 -0.372 0.000 0.851 73 R HN 0.419 nan 8.270 nan 0.000 0.434 74 L N 0.477 121.765 121.223 0.109 0.000 1.994 74 L HA -0.186 4.162 4.340 0.013 0.000 0.208 74 L C 2.546 179.553 176.870 0.228 0.000 1.071 74 L CA 1.266 56.179 54.840 0.121 0.000 0.745 74 L CB -0.523 41.593 42.059 0.094 0.000 0.892 74 L HN 0.119 nan 8.230 nan 0.000 0.431 75 L N -0.563 120.745 121.223 0.143 0.000 2.083 75 L HA -0.218 4.130 4.340 0.013 0.000 0.209 75 L C 2.604 179.599 176.870 0.208 0.000 1.083 75 L CA 1.307 56.251 54.840 0.173 0.000 0.752 75 L CB -0.475 41.611 42.059 0.045 0.000 0.899 75 L HN 0.213 nan 8.230 nan 0.000 0.433 76 K N -1.047 119.472 120.400 0.199 0.000 2.147 76 K HA -0.218 4.110 4.320 0.013 0.000 0.205 76 K C 2.046 178.800 176.600 0.256 0.000 1.049 76 K CA 1.276 57.718 56.287 0.258 0.000 0.936 76 K CB -0.155 32.493 32.500 0.246 0.000 0.722 76 K HN 0.293 nan 8.250 nan 0.000 0.446 77 H N -0.139 119.034 119.070 0.172 0.000 2.403 77 H HA 0.105 4.669 4.556 0.013 0.000 0.298 77 H C 0.192 175.625 175.328 0.174 0.000 1.059 77 H CA 0.619 56.762 56.048 0.160 0.000 1.363 77 H CB 0.324 30.152 29.762 0.110 0.000 1.410 77 H HN -0.094 nan 8.280 nan 0.000 0.528 78 M N 1.859 121.595 119.600 0.226 0.000 2.220 78 M HA 0.127 4.615 4.480 0.013 0.000 0.343 78 M C -0.639 175.738 176.300 0.129 0.000 1.470 78 M CA 0.676 56.114 55.300 0.229 0.000 1.161 78 M CB 0.446 33.146 32.600 0.168 0.000 1.737 78 M HN 0.159 nan 8.290 nan 0.000 0.464 79 K N 3.077 123.526 120.400 0.081 0.000 2.687 79 K HA 0.327 4.655 4.320 0.013 0.000 0.197 79 K C -0.923 175.508 176.600 -0.281 0.000 1.049 79 K CA -0.329 55.933 56.287 -0.041 0.000 1.030 79 K CB 1.130 33.637 32.500 0.012 0.000 1.261 79 K HN 0.546 nan 8.250 nan 0.000 0.565 80 H N 0.984 119.767 119.070 -0.479 0.000 3.029 80 H HA 0.111 4.674 4.556 0.012 0.000 0.358 80 H C 0.021 175.146 175.328 -0.338 0.000 1.129 80 H CA -0.307 55.367 56.048 -0.623 0.000 1.230 80 H CB 1.592 30.602 29.762 -1.255 0.000 1.827 80 H HN 0.420 nan 8.280 nan 0.000 0.530 81 E N 2.211 122.108 120.200 -0.505 0.000 2.171 81 E HA -0.190 4.168 4.350 0.013 0.000 0.197 81 E C 0.313 176.849 176.600 -0.106 0.000 0.997 81 E CA 1.568 57.805 56.400 -0.272 0.000 0.810 81 E CB 0.158 29.676 29.700 -0.302 0.000 0.738 81 E HN 0.526 nan 8.360 nan 0.000 0.467 82 N N -0.335 118.427 118.700 0.104 0.000 2.235 82 N HA 0.082 4.830 4.740 0.013 0.000 0.209 82 N C -1.213 174.280 175.510 -0.029 0.000 1.122 82 N CA -0.211 52.855 53.050 0.027 0.000 0.845 82 N CB 1.281 39.762 38.487 -0.009 0.000 1.004 82 N HN -0.158 nan 8.380 nan 0.000 0.499 83 V N 1.507 121.410 119.914 -0.018 0.000 2.588 83 V HA 0.284 4.412 4.120 0.013 0.000 0.304 83 V C -0.053 176.076 176.094 0.058 0.000 1.042 83 V CA -1.011 61.246 62.300 -0.071 0.000 0.877 83 V CB 2.074 33.737 31.823 -0.266 0.000 0.996 83 V HN 0.111 nan 8.190 nan 0.000 0.425 84 I N 4.021 124.711 120.570 0.199 0.000 2.741 84 I HA 0.224 4.402 4.170 0.013 0.000 0.288 84 I C 1.004 177.292 176.117 0.284 0.000 1.192 84 I CA 1.182 62.631 61.300 0.249 0.000 1.426 84 I CB 0.333 38.481 38.000 0.247 0.000 1.367 84 I HN 0.813 nan 8.210 nan 0.000 0.563 85 G N 6.274 115.207 108.800 0.220 0.000 2.816 85 G HA2 0.585 4.553 3.960 0.013 0.000 0.288 85 G HA3 0.585 4.553 3.960 0.013 0.000 0.288 85 G C -1.462 173.534 174.900 0.160 0.000 1.334 85 G CA -0.628 44.593 45.100 0.202 0.000 0.978 85 G HN 0.385 nan 8.290 nan 0.000 0.493 86 L N 0.706 122.031 121.223 0.170 0.000 2.257 86 L HA 0.457 4.805 4.340 0.013 0.000 0.290 86 L C 0.974 177.969 176.870 0.208 0.000 1.044 86 L CA -0.350 54.564 54.840 0.123 0.000 0.810 86 L CB 1.037 43.157 42.059 0.101 0.000 1.193 86 L HN 0.524 nan 8.230 nan 0.000 0.425 87 L N 2.531 123.806 121.223 0.087 0.000 2.209 87 L HA 0.211 4.559 4.340 0.013 0.000 0.207 87 L C -0.004 177.022 176.870 0.260 0.000 1.094 87 L CA 0.561 55.482 54.840 0.135 0.000 0.790 87 L CB 0.024 42.061 42.059 -0.037 0.000 0.932 87 L HN 0.633 nan 8.230 nan 0.000 0.447 88 D N -1.934 118.467 120.400 0.002 0.000 2.663 88 D HA 0.401 5.050 4.640 0.013 0.000 0.233 88 D C -1.657 174.382 176.300 -0.435 0.000 1.240 88 D CA -0.216 53.706 54.000 -0.130 0.000 0.774 88 D CB 2.630 43.592 40.800 0.269 0.000 1.443 88 D HN -0.283 nan 8.370 nan 0.000 0.441 89 V N 3.220 122.810 119.914 -0.540 0.000 2.808 89 V HA 0.904 5.032 4.120 0.013 0.000 0.308 89 V C -1.643 174.448 176.094 -0.004 0.000 1.099 89 V CA -0.480 61.607 62.300 -0.355 0.000 0.920 89 V CB 1.213 32.770 31.823 -0.443 0.000 1.014 89 V HN 0.530 nan 8.190 nan 0.000 0.425 90 F N 2.528 122.528 119.950 0.084 0.000 2.662 90 F HA 0.905 5.440 4.527 0.013 0.000 0.312 90 F C -0.716 175.286 175.800 0.337 0.000 1.113 90 F CA -0.687 57.439 58.000 0.210 0.000 0.951 90 F CB 1.818 40.964 39.000 0.244 0.000 1.344 90 F HN 0.548 nan 8.300 nan 0.000 0.462 91 T N 1.429 116.354 114.554 0.618 0.000 2.916 91 T HA 0.480 4.838 4.350 0.013 0.000 0.298 91 T C -2.300 172.545 174.700 0.242 0.000 1.031 91 T CA -1.874 60.544 62.100 0.530 0.000 0.993 91 T CB 1.925 71.150 68.868 0.596 0.000 1.045 91 T HN 0.561 nan 8.240 nan 0.000 0.454 92 P HA 0.163 nan 4.420 nan 0.000 0.230 92 P C 0.406 177.513 177.300 -0.321 0.000 1.158 92 P CA 0.084 62.737 63.100 -0.744 0.000 0.769 92 P CB -0.176 31.261 31.700 -0.438 0.000 0.807 93 A N 0.937 123.763 122.820 0.011 0.000 2.511 93 A HA 0.060 4.388 4.320 0.013 0.000 0.242 93 A C 1.300 178.937 177.584 0.088 0.000 1.069 93 A CA -0.010 52.087 52.037 0.100 0.000 0.763 93 A CB -0.037 19.139 19.000 0.293 0.000 1.001 93 A HN 0.082 nan 8.150 nan 0.000 0.498 94 R N 0.667 121.200 120.500 0.055 0.000 2.290 94 R HA 0.120 4.468 4.340 0.013 0.000 0.197 94 R C 0.251 176.609 176.300 0.097 0.000 0.913 94 R CA 0.909 57.049 56.100 0.067 0.000 1.040 94 R CB 0.098 30.417 30.300 0.031 0.000 0.992 94 R HN 0.848 nan 8.270 nan 0.000 0.500 95 S N -1.284 114.449 115.700 0.053 0.000 2.625 95 S HA 0.149 4.627 4.470 0.013 0.000 0.271 95 S C 0.298 174.671 174.600 -0.379 0.000 1.161 95 S CA -0.924 57.243 58.200 -0.055 0.000 0.820 95 S CB 1.308 64.476 63.200 -0.054 0.000 1.137 95 S HN -0.005 nan 8.310 nan 0.000 0.470 96 L N 1.240 122.012 121.223 -0.751 0.000 2.079 96 L HA 0.057 4.405 4.340 0.013 0.000 0.210 96 L C 2.146 178.815 176.870 -0.334 0.000 1.081 96 L CA 2.200 56.492 54.840 -0.914 0.000 0.752 96 L CB -1.178 40.468 42.059 -0.688 0.000 0.896 96 L HN 0.863 nan 8.230 nan 0.000 0.433 97 E N 0.391 120.465 120.200 -0.210 0.000 2.085 97 E HA -0.237 4.121 4.350 0.013 0.000 0.194 97 E C 1.864 178.422 176.600 -0.071 0.000 0.994 97 E CA 1.742 58.074 56.400 -0.114 0.000 0.801 97 E CB -0.235 29.417 29.700 -0.081 0.000 0.743 97 E HN 0.840 nan 8.360 nan 0.000 0.453 98 E N -0.388 119.784 120.200 -0.046 0.000 2.476 98 E HA 0.019 4.377 4.350 0.013 0.000 0.196 98 E C -0.176 176.464 176.600 0.066 0.000 1.029 98 E CA -0.422 55.978 56.400 -0.000 0.000 0.896 98 E CB -0.286 29.417 29.700 0.004 0.000 1.012 98 E HN 0.185 nan 8.360 nan 0.000 0.475 99 F N 2.322 122.192 119.950 -0.133 0.000 2.533 99 F HA 0.108 4.643 4.527 0.014 0.000 0.378 99 F C 0.461 176.266 175.800 0.009 0.000 1.070 99 F CA 0.124 58.086 58.000 -0.064 0.000 1.172 99 F CB 0.428 39.305 39.000 -0.206 0.000 1.085 99 F HN -0.067 nan 8.300 nan 0.000 0.552 100 N N 3.246 121.823 118.700 -0.204 0.000 2.149 100 N HA 0.051 4.799 4.740 0.013 0.000 0.229 100 N C -1.146 174.254 175.510 -0.183 0.000 1.284 100 N CA 0.003 52.953 53.050 -0.166 0.000 0.864 100 N CB 0.547 38.998 38.487 -0.060 0.000 1.169 100 N HN 0.530 nan 8.380 nan 0.000 0.478 101 D N 0.751 121.052 120.400 -0.164 0.000 2.619 101 D HA 0.429 5.077 4.640 0.013 0.000 0.241 101 D C -0.636 175.624 176.300 -0.068 0.000 1.087 101 D CA -0.291 53.604 54.000 -0.175 0.000 0.851 101 D CB 3.476 44.219 40.800 -0.094 0.000 1.474 101 D HN -0.322 nan 8.370 nan 0.000 0.478 102 V N 2.377 122.142 119.914 -0.248 0.000 2.531 102 V HA 0.338 4.466 4.120 0.013 0.000 0.301 102 V C -1.188 174.652 176.094 -0.423 0.000 1.034 102 V CA -0.730 61.497 62.300 -0.122 0.000 0.865 102 V CB 1.254 33.033 31.823 -0.073 0.000 0.995 102 V HN 0.404 nan 8.190 nan 0.000 0.424 103 Y N 4.783 124.799 120.300 -0.473 0.000 2.352 103 Y HA 0.726 5.284 4.550 0.013 0.000 0.339 103 Y C -0.105 175.389 175.900 -0.678 0.000 0.992 103 Y CA -0.766 56.895 58.100 -0.732 0.000 1.100 103 Y CB 1.758 39.417 38.460 -1.336 0.000 1.192 103 Y HN 0.437 nan 8.280 nan 0.000 0.458 104 L N 4.072 125.100 121.223 -0.325 0.000 2.346 104 L HA 0.774 5.122 4.340 0.013 0.000 0.276 104 L C -0.986 175.771 176.870 -0.189 0.000 1.006 104 L CA -1.065 53.622 54.840 -0.256 0.000 0.817 104 L CB 1.714 43.657 42.059 -0.194 0.000 1.272 104 L HN 0.290 nan 8.230 nan 0.000 0.421 105 V N 1.505 121.317 119.914 -0.171 0.000 2.487 105 V HA 0.675 4.803 4.120 0.013 0.000 0.298 105 V C -0.071 175.973 176.094 -0.083 0.000 1.028 105 V CA -0.311 61.917 62.300 -0.120 0.000 0.860 105 V CB 1.820 33.572 31.823 -0.118 0.000 0.991 105 V HN 0.864 nan 8.190 nan 0.000 0.427 106 T N 1.622 116.138 114.554 -0.063 0.000 2.716 106 T HA 0.440 4.798 4.350 0.013 0.000 0.286 106 T C -0.687 173.972 174.700 -0.068 0.000 1.052 106 T CA -0.590 61.475 62.100 -0.058 0.000 1.024 106 T CB 1.277 70.162 68.868 0.028 0.000 1.349 106 T HN 0.742 nan 8.240 nan 0.000 0.525 107 H N 1.453 120.550 119.070 0.046 0.000 2.928 107 H HA 0.176 4.739 4.556 0.013 0.000 0.338 107 H C 0.019 175.370 175.328 0.038 0.000 1.047 107 H CA -0.088 55.987 56.048 0.045 0.000 1.435 107 H CB 0.553 30.339 29.762 0.040 0.000 1.428 107 H HN 0.269 nan 8.280 nan 0.000 0.590 108 L N 4.702 126.015 121.223 0.151 0.000 2.361 108 L HA 0.083 4.431 4.340 0.013 0.000 0.278 108 L C -0.253 176.676 176.870 0.099 0.000 1.113 108 L CA 0.009 54.911 54.840 0.104 0.000 0.849 108 L CB 0.242 42.356 42.059 0.092 0.000 1.155 108 L HN 0.460 nan 8.230 nan 0.000 0.452 109 M N 3.635 123.276 119.600 0.069 0.000 2.409 109 M HA 0.340 4.828 4.480 0.013 0.000 0.329 109 M C 1.298 177.616 176.300 0.030 0.000 1.180 109 M CA -0.168 55.158 55.300 0.044 0.000 1.053 109 M CB 0.935 33.552 32.600 0.028 0.000 1.586 109 M HN 0.693 nan 8.290 nan 0.000 0.461 110 G N 1.058 109.870 108.800 0.021 0.000 2.394 110 G HA2 0.301 4.270 3.960 0.013 0.000 0.215 110 G HA3 0.301 4.270 3.960 0.013 0.000 0.215 110 G C 0.335 175.238 174.900 0.006 0.000 1.165 110 G CA 0.913 46.022 45.100 0.016 0.000 0.784 110 G HN 0.826 nan 8.290 nan 0.000 0.535 111 A N -0.527 122.292 122.820 -0.002 0.000 2.568 111 A HA 0.617 4.945 4.320 0.013 0.000 0.291 111 A C -1.674 175.898 177.584 -0.019 0.000 1.159 111 A CA -0.049 51.982 52.037 -0.010 0.000 0.679 111 A CB 0.935 19.928 19.000 -0.011 0.000 1.285 111 A HN 0.271 nan 8.150 nan 0.000 0.428 112 D N -1.039 119.346 120.400 -0.025 0.000 2.506 112 D HA 0.502 5.150 4.640 0.013 0.000 0.254 112 D C 0.618 176.892 176.300 -0.043 0.000 1.089 112 D CA -0.696 53.281 54.000 -0.039 0.000 1.050 112 D CB 0.416 41.188 40.800 -0.045 0.000 1.221 112 D HN 0.274 nan 8.370 nan 0.000 0.589 113 L N -0.148 121.039 121.223 -0.061 0.000 2.362 113 L HA -0.075 4.273 4.340 0.013 0.000 0.219 113 L C 1.601 178.446 176.870 -0.040 0.000 1.134 113 L CA 0.820 55.626 54.840 -0.058 0.000 0.807 113 L CB -0.656 41.354 42.059 -0.082 0.000 0.927 113 L HN 0.436 nan 8.230 nan 0.000 0.447 114 N N 0.808 119.484 118.700 -0.039 0.000 2.051 114 N HA -0.180 4.569 4.740 0.013 0.000 0.192 114 N C 0.667 176.176 175.510 -0.001 0.000 1.049 114 N CA 1.414 54.457 53.050 -0.011 0.000 0.845 114 N CB -0.123 38.357 38.487 -0.011 0.000 1.031 114 N HN 0.463 nan 8.380 nan 0.000 0.425 115 N N 0.550 119.246 118.700 -0.008 0.000 3.105 115 N HA 0.140 4.888 4.740 0.013 0.000 0.309 115 N C 0.158 175.663 175.510 -0.009 0.000 1.291 115 N CA 0.239 53.287 53.050 -0.004 0.000 1.153 115 N CB 0.213 38.697 38.487 -0.005 0.000 1.447 115 N HN 0.379 nan 8.380 nan 0.000 0.555 116 I N -1.295 119.270 120.570 -0.009 0.000 4.317 116 I HA 0.058 4.236 4.170 0.013 0.000 0.289 116 I C -0.189 175.924 176.117 -0.007 0.000 1.164 116 I CA -0.111 61.180 61.300 -0.015 0.000 1.312 116 I CB 0.761 38.746 38.000 -0.024 0.000 1.569 116 I HN 0.182 nan 8.210 nan 0.000 0.450 117 V N -0.679 119.237 119.914 0.003 0.000 2.864 117 V HA 0.682 4.810 4.120 0.013 0.000 0.314 117 V C -0.681 175.427 176.094 0.023 0.000 1.073 117 V CA -0.487 61.821 62.300 0.014 0.000 0.956 117 V CB 2.084 33.919 31.823 0.020 0.000 1.023 117 V HN 0.238 nan 8.190 nan 0.000 0.435 124 D N 0.127 120.565 120.400 0.064 0.000 2.144 124 D HA -0.059 4.589 4.640 0.013 0.000 0.199 124 D C 1.336 177.677 176.300 0.068 0.000 0.984 124 D CA 1.747 55.808 54.000 0.102 0.000 0.834 124 D CB -0.132 40.731 40.800 0.104 0.000 0.955 124 D HN 0.612 nan 8.370 nan 0.000 0.465 125 D N -1.628 118.752 120.400 -0.032 0.000 2.144 125 D HA -0.106 4.542 4.640 0.013 0.000 0.199 125 D C 1.629 177.949 176.300 0.033 0.000 0.984 125 D CA 1.026 54.995 54.000 -0.051 0.000 0.834 125 D CB -0.058 40.640 40.800 -0.171 0.000 0.955 125 D HN 0.486 nan 8.370 nan 0.000 0.465 126 H N -1.050 118.104 119.070 0.140 0.000 2.395 126 H HA -0.009 4.555 4.556 0.013 0.000 0.299 126 H C 2.122 177.547 175.328 0.162 0.000 1.070 126 H CA 0.685 56.830 56.048 0.163 0.000 1.356 126 H CB 0.136 29.969 29.762 0.119 0.000 1.401 126 H HN -0.032 nan 8.280 nan 0.000 0.524 127 V N 1.051 121.118 119.914 0.255 0.000 2.295 127 V HA -0.301 3.828 4.120 0.013 0.000 0.246 127 V C 2.213 178.466 176.094 0.263 0.000 1.049 127 V CA 1.846 64.283 62.300 0.227 0.000 1.024 127 V CB -0.566 31.393 31.823 0.228 0.000 0.648 127 V HN 0.472 nan 8.190 nan 0.000 0.447 128 Q N -1.097 118.826 119.800 0.206 0.000 2.045 128 Q HA -0.274 4.074 4.340 0.013 0.000 0.206 128 Q C 2.204 178.357 176.000 0.254 0.000 0.991 128 Q CA 2.407 58.303 55.803 0.155 0.000 0.851 128 Q CB -0.355 28.386 28.738 0.004 0.000 0.911 128 Q HN 0.632 nan 8.270 nan 0.000 0.418 129 F N 0.911 120.791 119.950 -0.117 0.000 2.134 129 F HA -0.151 4.383 4.527 0.012 0.000 0.299 129 F C 1.779 177.487 175.800 -0.153 0.000 1.097 129 F CA 1.180 58.905 58.000 -0.459 0.000 1.264 129 F CB -0.288 38.494 39.000 -0.363 0.000 1.001 129 F HN -0.016 nan 8.300 nan 0.000 0.479 130 L N -0.456 120.709 121.223 -0.096 0.000 2.005 130 L HA -0.236 4.112 4.340 0.013 0.000 0.207 130 L C 2.467 179.250 176.870 -0.144 0.000 1.072 130 L CA 0.782 55.509 54.840 -0.190 0.000 0.744 130 L CB -0.677 41.353 42.059 -0.048 0.000 0.895 130 L HN 0.074 nan 8.230 nan 0.000 0.433 131 I N -0.885 119.700 120.570 0.025 0.000 2.286 131 I HA -0.317 3.861 4.170 0.013 0.000 0.248 131 I C 2.505 178.524 176.117 -0.164 0.000 1.115 131 I CA 1.521 62.851 61.300 0.051 0.000 1.392 131 I CB -1.262 36.931 38.000 0.322 0.000 1.065 131 I HN 0.272 nan 8.210 nan 0.000 0.418 132 Y N 2.320 122.405 120.300 -0.358 0.000 2.114 132 Y HA -0.307 4.250 4.550 0.012 0.000 0.282 132 Y C 2.715 178.351 175.900 -0.439 0.000 1.165 132 Y CA 2.042 59.733 58.100 -0.681 0.000 1.148 132 Y CB -0.429 37.757 38.460 -0.457 0.000 0.972 132 Y HN 0.251 nan 8.280 nan 0.000 0.504 133 Q N -0.159 119.340 119.800 -0.501 0.000 2.119 133 Q HA -0.135 4.213 4.340 0.013 0.000 0.201 133 Q C 2.354 178.112 176.000 -0.404 0.000 0.972 133 Q CA 1.873 57.377 55.803 -0.498 0.000 0.847 133 Q CB -0.159 28.297 28.738 -0.469 0.000 0.903 133 Q HN 0.575 nan 8.270 nan 0.000 0.433 134 I N 0.592 120.960 120.570 -0.337 0.000 2.179 134 I HA -0.311 3.868 4.170 0.013 0.000 0.242 134 I C 2.134 178.069 176.117 -0.302 0.000 1.088 134 I CA 1.221 62.361 61.300 -0.267 0.000 1.357 134 I CB -0.259 37.624 38.000 -0.196 0.000 1.051 134 I HN 0.196 nan 8.210 nan 0.000 0.409 135 L N 0.086 121.097 121.223 -0.352 0.000 2.093 135 L HA -0.189 4.159 4.340 0.013 0.000 0.208 135 L C 2.761 179.407 176.870 -0.374 0.000 1.085 135 L CA 1.149 55.786 54.840 -0.337 0.000 0.755 135 L CB -0.530 41.315 42.059 -0.356 0.000 0.904 135 L HN 0.205 nan 8.230 nan 0.000 0.435 136 R N 0.198 120.396 120.500 -0.504 0.000 2.073 136 R HA -0.143 4.206 4.340 0.013 0.000 0.234 136 R C 2.285 178.379 176.300 -0.343 0.000 1.134 136 R CA 1.557 57.416 56.100 -0.401 0.000 0.952 136 R CB -0.508 29.484 30.300 -0.514 0.000 0.850 136 R HN 0.376 nan 8.270 nan 0.000 0.433 137 G N 0.857 109.425 108.800 -0.385 0.000 2.418 137 G HA2 -0.231 3.737 3.960 0.013 0.000 0.217 137 G HA3 -0.231 3.737 3.960 0.013 0.000 0.217 137 G C 1.465 176.098 174.900 -0.445 0.000 1.158 137 G CA 0.594 45.378 45.100 -0.526 0.000 0.771 137 G HN 0.230 nan 8.290 nan 0.000 0.545 138 L N 0.145 121.134 121.223 -0.389 0.000 2.083 138 L HA -0.062 4.286 4.340 0.013 0.000 0.209 138 L C 2.844 179.417 176.870 -0.494 0.000 1.083 138 L CA 1.460 55.994 54.840 -0.510 0.000 0.752 138 L CB -0.339 41.420 42.059 -0.500 0.000 0.899 138 L HN 0.246 nan 8.230 nan 0.000 0.433 139 K N -0.241 119.988 120.400 -0.285 0.000 2.044 139 K HA -0.289 4.039 4.320 0.013 0.000 0.210 139 K C 2.280 178.823 176.600 -0.095 0.000 1.049 139 K CA 2.002 58.213 56.287 -0.127 0.000 0.927 139 K CB -0.339 32.121 32.500 -0.066 0.000 0.713 139 K HN 0.169 nan 8.250 nan 0.000 0.443 140 Y N 1.333 121.451 120.300 -0.303 0.000 2.114 140 Y HA -0.215 4.342 4.550 0.011 0.000 0.284 140 Y C 1.987 177.754 175.900 -0.222 0.000 1.143 140 Y CA 1.941 59.875 58.100 -0.278 0.000 1.135 140 Y CB -0.238 37.887 38.460 -0.558 0.000 0.980 140 Y HN 0.017 nan 8.280 nan 0.000 0.499 141 I N -0.376 120.079 120.570 -0.191 0.000 2.163 141 I HA -0.407 3.771 4.170 0.013 0.000 0.243 141 I C 2.289 178.357 176.117 -0.081 0.000 1.085 141 I CA 2.047 63.215 61.300 -0.221 0.000 1.347 141 I CB -0.640 37.199 38.000 -0.269 0.000 1.044 141 I HN 0.369 nan 8.210 nan 0.000 0.408 142 H N -0.238 118.768 119.070 -0.106 0.000 2.421 142 H HA -0.131 4.432 4.556 0.013 0.000 0.298 142 H C 2.495 177.783 175.328 -0.067 0.000 1.087 142 H CA 1.192 57.204 56.048 -0.059 0.000 1.330 142 H CB 0.014 29.759 29.762 -0.028 0.000 1.388 142 H HN 0.396 nan 8.280 nan 0.000 0.526 143 S N 0.631 116.341 115.700 0.017 0.000 2.469 143 S HA -0.049 4.429 4.470 0.013 0.000 0.238 143 S C 1.922 176.493 174.600 -0.049 0.000 0.998 143 S CA 0.661 58.844 58.200 -0.028 0.000 0.957 143 S CB 0.034 63.192 63.200 -0.069 0.000 0.764 143 S HN 0.405 nan 8.310 nan 0.000 0.514 144 A N 0.728 123.497 122.820 -0.085 0.000 2.415 144 A HA 0.302 4.630 4.320 0.013 0.000 0.248 144 A C 0.573 178.183 177.584 0.043 0.000 1.299 144 A CA 0.113 52.130 52.037 -0.034 0.000 0.899 144 A CB -0.427 18.504 19.000 -0.114 0.000 0.997 144 A HN 0.402 nan 8.150 nan 0.000 0.506 145 D N -0.608 119.816 120.400 0.041 0.000 2.837 145 D HA -0.149 4.499 4.640 0.013 0.000 0.230 145 D C -0.440 175.907 176.300 0.079 0.000 1.152 145 D CA 0.978 55.011 54.000 0.055 0.000 0.736 145 D CB -0.879 39.956 40.800 0.058 0.000 1.084 145 D HN 0.547 nan 8.370 nan 0.000 0.429 146 I N 0.869 121.482 120.570 0.071 0.000 2.412 146 I HA 0.389 4.567 4.170 0.013 0.000 0.296 146 I C 0.801 177.017 176.117 0.165 0.000 0.987 146 I CA -0.736 60.615 61.300 0.085 0.000 1.180 146 I CB 1.630 39.626 38.000 -0.007 0.000 1.340 146 I HN -0.139 nan 8.210 nan 0.000 0.455 147 I N 4.602 125.269 120.570 0.162 0.000 2.441 147 I HA 0.219 4.397 4.170 0.013 0.000 0.295 147 I C 1.124 177.386 176.117 0.242 0.000 0.994 147 I CA -0.624 60.806 61.300 0.217 0.000 1.144 147 I CB 1.681 39.779 38.000 0.164 0.000 1.314 147 I HN 0.668 nan 8.210 nan 0.000 0.445 148 H N 6.057 125.254 119.070 0.211 0.000 2.276 148 H HA -0.006 4.558 4.556 0.013 0.000 0.301 148 H C 1.163 176.563 175.328 0.119 0.000 1.073 148 H CA 2.161 58.315 56.048 0.176 0.000 1.311 148 H CB 0.421 30.268 29.762 0.142 0.000 1.379 148 H HN 0.636 nan 8.280 nan 0.000 0.494 149 R N -1.171 119.520 120.500 0.318 0.000 3.590 149 R HA -0.186 4.162 4.340 0.013 0.000 0.463 149 R C -0.289 176.097 176.300 0.143 0.000 0.657 149 R CA 1.414 57.607 56.100 0.154 0.000 1.512 149 R CB -1.411 28.953 30.300 0.107 0.000 2.154 149 R HN 0.373 nan 8.270 nan 0.000 0.409 150 D N 0.133 120.735 120.400 0.336 0.000 2.940 150 D HA 0.190 4.838 4.640 0.013 0.000 0.366 150 D C -1.137 175.179 176.300 0.028 0.000 1.446 150 D CA -0.378 53.731 54.000 0.181 0.000 0.780 150 D CB 0.426 41.310 40.800 0.140 0.000 1.206 150 D HN 0.010 nan 8.370 nan 0.000 0.454 151 L N 2.106 123.192 121.223 -0.228 0.000 2.455 151 L HA 0.330 4.678 4.340 0.013 0.000 0.272 151 L C 0.065 176.780 176.870 -0.259 0.000 1.174 151 L CA 0.827 55.366 54.840 -0.502 0.000 0.869 151 L CB 0.034 41.838 42.059 -0.425 0.000 1.130 151 L HN 0.200 nan 8.230 nan 0.000 0.474 152 K N 2.856 123.054 120.400 -0.337 0.000 2.607 152 K HA 0.468 4.796 4.320 0.013 0.000 0.287 152 K C -2.749 173.580 176.600 -0.452 0.000 0.996 152 K CA -1.586 54.383 56.287 -0.531 0.000 0.876 152 K CB 0.742 32.985 32.500 -0.429 0.000 1.496 152 K HN 0.022 nan 8.250 nan 0.000 0.415 153 P HA -0.263 nan 4.420 nan 0.000 0.217 153 P C 1.236 178.424 177.300 -0.185 0.000 1.151 153 P CA 2.063 64.987 63.100 -0.294 0.000 0.849 153 P CB 0.046 31.603 31.700 -0.237 0.000 0.787 154 S N -0.721 114.874 115.700 -0.174 0.000 2.481 154 S HA -0.106 4.372 4.470 0.013 0.000 0.231 154 S C 1.210 175.758 174.600 -0.087 0.000 0.996 154 S CA 1.015 59.150 58.200 -0.108 0.000 0.942 154 S CB -1.269 61.875 63.200 -0.093 0.000 0.768 154 S HN 0.255 nan 8.310 nan 0.000 0.520 155 N N 0.734 119.376 118.700 -0.098 0.000 2.275 155 N HA 0.283 5.031 4.740 0.013 0.000 0.236 155 N C -0.643 174.841 175.510 -0.043 0.000 1.154 155 N CA -0.350 52.675 53.050 -0.042 0.000 0.866 155 N CB -0.177 38.328 38.487 0.030 0.000 1.093 155 N HN 0.372 nan 8.380 nan 0.000 0.515 156 L N 0.756 121.928 121.223 -0.084 0.000 2.324 156 L HA 0.733 5.081 4.340 0.013 0.000 0.274 156 L C -0.382 176.448 176.870 -0.067 0.000 1.012 156 L CA -0.949 53.841 54.840 -0.084 0.000 0.859 156 L CB 1.381 43.366 42.059 -0.124 0.000 1.224 156 L HN 0.126 nan 8.230 nan 0.000 0.429 157 A N 3.754 126.547 122.820 -0.045 0.000 2.312 157 A HA 0.892 5.220 4.320 0.013 0.000 0.328 157 A C -0.511 177.046 177.584 -0.045 0.000 1.158 157 A CA -0.467 51.550 52.037 -0.034 0.000 0.821 157 A CB 1.447 20.441 19.000 -0.010 0.000 1.170 157 A HN 0.382 nan 8.150 nan 0.000 0.490 158 V N 2.646 122.537 119.914 -0.038 0.000 2.841 158 V HA 0.370 4.498 4.120 0.013 0.000 0.310 158 V C -0.294 175.788 176.094 -0.019 0.000 1.090 158 V CA -0.966 61.308 62.300 -0.042 0.000 0.930 158 V CB 1.963 33.757 31.823 -0.049 0.000 1.014 158 V HN 1.127 nan 8.190 nan 0.000 0.425 159 N N 2.217 120.910 118.700 -0.012 0.000 2.476 159 N HA 0.257 5.005 4.740 0.013 0.000 0.287 159 N C 0.606 176.125 175.510 0.016 0.000 1.262 159 N CA -0.480 52.573 53.050 0.006 0.000 0.980 159 N CB 0.591 39.083 38.487 0.008 0.000 1.163 159 N HN 0.520 nan 8.380 nan 0.000 0.592 160 E N -0.853 119.359 120.200 0.021 0.000 2.153 160 E HA -0.081 4.277 4.350 0.013 0.000 0.194 160 E C 0.143 176.764 176.600 0.035 0.000 0.988 160 E CA 1.232 57.644 56.400 0.021 0.000 0.811 160 E CB -0.199 29.513 29.700 0.021 0.000 0.746 160 E HN 0.551 nan 8.360 nan 0.000 0.466 161 D N -0.737 119.695 120.400 0.054 0.000 2.324 161 D HA 0.035 4.683 4.640 0.013 0.000 0.235 161 D C -0.041 176.362 176.300 0.171 0.000 1.095 161 D CA 0.149 54.202 54.000 0.089 0.000 0.871 161 D CB -0.012 40.839 40.800 0.084 0.000 0.906 161 D HN 0.098 nan 8.370 nan 0.000 0.522 162 C N 1.252 120.628 119.300 0.126 0.000 4.358 162 C HA -0.182 4.286 4.460 0.013 0.000 0.287 162 C C 0.558 175.603 174.990 0.091 0.000 1.414 162 C CA -0.041 59.060 59.018 0.139 0.000 1.949 162 C CB -2.379 25.500 27.740 0.231 0.000 1.274 162 C HN 0.384 nan 8.230 nan 0.000 0.793 163 E N -0.118 120.128 120.200 0.077 0.000 2.316 163 E HA 0.454 4.812 4.350 0.013 0.000 0.275 163 E C -0.016 176.518 176.600 -0.110 0.000 1.029 163 E CA 0.011 56.394 56.400 -0.028 0.000 0.871 163 E CB 0.864 30.580 29.700 0.027 0.000 1.022 163 E HN 0.589 nan 8.360 nan 0.000 0.418 164 L N 3.009 124.116 121.223 -0.193 0.000 2.334 164 L HA 0.482 4.830 4.340 0.013 0.000 0.276 164 L C -1.048 175.745 176.870 -0.129 0.000 1.014 164 L CA -0.566 54.174 54.840 -0.168 0.000 0.815 164 L CB 0.972 42.892 42.059 -0.231 0.000 1.268 164 L HN 0.395 nan 8.230 nan 0.000 0.428 165 K N 5.237 125.587 120.400 -0.083 0.000 2.422 165 K HA 0.524 4.852 4.320 0.013 0.000 0.251 165 K C -1.315 175.278 176.600 -0.013 0.000 0.933 165 K CA -0.680 55.581 56.287 -0.044 0.000 0.798 165 K CB 2.561 35.055 32.500 -0.009 0.000 1.238 165 K HN 0.511 nan 8.250 nan 0.000 0.428 166 I N 3.673 124.252 120.570 0.015 0.000 2.342 166 I HA 0.151 4.329 4.170 0.013 0.000 0.291 166 I C -0.551 175.721 176.117 0.259 0.000 1.010 166 I CA -0.695 60.660 61.300 0.093 0.000 1.308 166 I CB 0.431 38.471 38.000 0.067 0.000 1.400 166 I HN 0.200 nan 8.210 nan 0.000 0.488 167 L N 5.541 126.902 121.223 0.230 0.000 2.334 167 L HA 0.433 4.781 4.340 0.013 0.000 0.270 167 L C 0.374 177.345 176.870 0.168 0.000 1.018 167 L CA -0.027 54.918 54.840 0.174 0.000 0.811 167 L CB 0.731 42.823 42.059 0.054 0.000 1.271 167 L HN 0.532 nan 8.230 nan 0.000 0.443 168 D N 0.100 120.384 120.400 -0.192 0.000 2.981 168 D HA -0.239 4.409 4.640 0.013 0.000 0.223 168 D C -0.312 175.606 176.300 -0.638 0.000 1.151 168 D CA 0.878 54.661 54.000 -0.363 0.000 0.827 168 D CB -1.539 39.163 40.800 -0.164 0.000 1.101 168 D HN 0.321 nan 8.370 nan 0.000 0.426 169 F N -1.384 118.258 119.950 -0.513 0.000 2.459 169 F HA 0.480 5.016 4.527 0.015 0.000 0.346 169 F C 1.742 177.334 175.800 -0.347 0.000 1.128 169 F CA -0.134 57.426 58.000 -0.733 0.000 1.268 169 F CB 0.527 39.365 39.000 -0.271 0.000 1.161 169 F HN 0.030 nan 8.300 nan 0.000 0.583 170 G N 1.788 110.530 108.800 -0.097 0.000 2.162 170 G HA2 -0.254 3.714 3.960 0.013 0.000 0.260 170 G HA3 -0.254 3.714 3.960 0.013 0.000 0.260 170 G C -0.256 174.639 174.900 -0.008 0.000 0.976 170 G CA 0.287 45.404 45.100 0.028 0.000 0.655 170 G HN 0.731 nan 8.290 nan 0.000 0.533 176 D N 0.594 121.001 120.400 0.012 0.000 2.144 176 D HA -0.058 4.590 4.640 0.013 0.000 0.199 176 D C 1.438 177.751 176.300 0.023 0.000 0.984 176 D CA 1.852 55.864 54.000 0.020 0.000 0.834 176 D CB -0.203 40.597 40.800 0.000 0.000 0.955 176 D HN 0.807 nan 8.370 nan 0.000 0.465 177 D N 0.702 121.107 120.400 0.009 0.000 2.117 177 D HA -0.133 4.515 4.640 0.013 0.000 0.198 177 D C 1.738 178.036 176.300 -0.002 0.000 0.982 177 D CA 1.023 55.026 54.000 0.006 0.000 0.828 177 D CB 0.083 40.884 40.800 0.000 0.000 0.967 177 D HN 0.309 nan 8.370 nan 0.000 0.464 178 E N -0.552 119.639 120.200 -0.015 0.000 2.502 178 E HA -0.077 4.281 4.350 0.013 0.000 0.194 178 E C 1.201 177.766 176.600 -0.059 0.000 1.062 178 E CA 0.219 56.595 56.400 -0.041 0.000 0.867 178 E CB -0.025 29.645 29.700 -0.049 0.000 0.888 178 E HN 0.373 nan 8.360 nan 0.000 0.510 179 M N 1.301 120.888 119.600 -0.021 0.000 2.428 179 M HA 0.129 4.617 4.480 0.013 0.000 0.239 179 M C 0.209 176.531 176.300 0.036 0.000 1.121 179 M CA 0.491 55.776 55.300 -0.024 0.000 1.019 179 M CB 0.382 33.002 32.600 0.034 0.000 1.485 179 M HN -0.144 nan 8.290 nan 0.000 0.484 180 T N 0.945 115.531 114.554 0.052 0.000 2.845 180 T HA 0.594 4.952 4.350 0.013 0.000 0.288 180 T C 0.753 175.485 174.700 0.052 0.000 0.980 180 T CA 0.429 62.587 62.100 0.098 0.000 1.071 180 T CB 1.560 70.468 68.868 0.066 0.000 0.941 180 T HN 0.620 nan 8.240 nan 0.000 0.487 181 G N 1.905 110.765 108.800 0.100 0.000 2.545 181 G HA2 -0.233 3.735 3.960 0.013 0.000 0.216 181 G HA3 -0.233 3.735 3.960 0.013 0.000 0.216 181 G C -0.589 174.413 174.900 0.171 0.000 1.314 181 G CA -0.587 44.592 45.100 0.130 0.000 0.906 181 G HN 0.798 nan 8.290 nan 0.000 0.563 182 Y N 1.572 121.932 120.300 0.099 0.000 2.570 182 Y HA 0.453 5.011 4.550 0.014 0.000 0.336 182 Y C 0.915 176.814 175.900 -0.003 0.000 1.284 182 Y CA 0.149 58.389 58.100 0.235 0.000 1.761 182 Y CB -0.230 38.387 38.460 0.262 0.000 1.724 182 Y HN 0.914 nan 8.280 nan 0.000 0.455 183 V N 0.964 120.518 119.914 -0.600 0.000 2.709 183 V HA 0.690 4.818 4.120 0.013 0.000 0.308 183 V C 0.626 175.613 176.094 -1.845 0.000 1.062 183 V CA -0.361 61.363 62.300 -0.960 0.000 0.901 183 V CB 1.111 32.665 31.823 -0.449 0.000 1.003 183 V HN 0.522 nan 8.190 nan 0.000 0.425 184 A N 2.756 124.587 122.820 -1.648 0.000 2.076 184 A HA -0.092 4.236 4.320 0.013 0.000 0.220 184 A C 2.082 179.434 177.584 -0.387 0.000 1.160 184 A CA 2.368 53.803 52.037 -1.004 0.000 0.653 184 A CB -0.906 17.917 19.000 -0.295 0.000 0.801 184 A HN 1.538 nan 8.150 nan 0.000 0.455 185 T N -3.239 111.074 114.554 -0.402 0.000 2.977 185 T HA -0.087 4.271 4.350 0.013 0.000 0.271 185 T C 1.718 176.324 174.700 -0.157 0.000 1.105 185 T CA 1.417 63.397 62.100 -0.200 0.000 1.116 185 T CB -0.138 68.618 68.868 -0.186 0.000 0.878 185 T HN 0.531 nan 8.240 nan 0.000 0.509 186 R N -1.572 118.761 120.500 -0.278 0.000 2.394 186 R HA 0.177 4.525 4.340 0.013 0.000 0.220 186 R C 1.282 177.563 176.300 -0.032 0.000 0.887 186 R CA -0.232 55.756 56.100 -0.187 0.000 1.034 186 R CB 0.203 30.328 30.300 -0.291 0.000 1.179 186 R HN 0.351 nan 8.270 nan 0.000 0.561 187 W N 0.133 121.343 121.300 -0.150 0.000 2.468 187 W HA -0.089 4.579 4.660 0.013 0.000 0.262 187 W C 0.606 176.887 176.519 -0.397 0.000 1.241 187 W CA 0.666 57.806 57.345 -0.341 0.000 1.232 187 W CB -0.413 28.692 29.460 -0.591 0.000 1.124 187 W HN 0.161 nan 8.180 nan 0.000 0.597 188 Y N -0.472 119.990 120.300 0.270 0.000 2.467 188 Y HA 0.237 4.796 4.550 0.014 0.000 0.250 188 Y C 1.188 177.249 175.900 0.268 0.000 1.155 188 Y CA -0.398 57.850 58.100 0.248 0.000 1.249 188 Y CB -0.218 38.319 38.460 0.130 0.000 1.146 188 Y HN -0.431 nan 8.280 nan 0.000 0.524 189 R N 1.555 122.202 120.500 0.245 0.000 2.438 189 R HA 0.453 4.801 4.340 0.013 0.000 0.287 189 R C 0.303 176.551 176.300 -0.085 0.000 1.077 189 R CA -0.206 55.934 56.100 0.067 0.000 1.034 189 R CB 0.717 30.972 30.300 -0.074 0.000 0.993 189 R HN 0.162 nan 8.270 nan 0.000 0.459 190 A N 5.563 128.222 122.820 -0.270 0.000 2.531 190 A HA 0.135 4.464 4.320 0.013 0.000 0.236 190 A C -1.092 175.983 177.584 -0.848 0.000 1.062 190 A CA -0.986 50.538 52.037 -0.855 0.000 0.760 190 A CB 0.018 18.716 19.000 -0.502 0.000 0.995 190 A HN 0.491 nan 8.150 nan 0.000 0.501 191 P HA -0.229 nan 4.420 nan 0.000 0.216 191 P C 1.151 177.673 177.300 -1.298 0.000 1.150 191 P CA 1.648 64.110 63.100 -1.064 0.000 0.837 191 P CB 0.011 31.049 31.700 -1.103 0.000 0.786 192 E N 0.324 119.859 120.200 -1.110 0.000 2.153 192 E HA -0.172 4.186 4.350 0.013 0.000 0.194 192 E C 2.116 178.444 176.600 -0.453 0.000 0.988 192 E CA 0.977 56.938 56.400 -0.732 0.000 0.811 192 E CB -1.114 28.518 29.700 -0.112 0.000 0.746 192 E HN 0.327 nan 8.360 nan 0.000 0.466 193 I N -0.310 119.975 120.570 -0.476 0.000 2.867 193 I HA -0.035 4.143 4.170 0.013 0.000 0.265 193 I C 2.686 178.615 176.117 -0.314 0.000 1.162 193 I CA 0.247 61.302 61.300 -0.409 0.000 1.471 193 I CB 0.034 37.656 38.000 -0.630 0.000 1.123 193 I HN 0.033 nan 8.210 nan 0.000 0.440 194 M N 0.398 119.777 119.600 -0.370 0.000 2.108 194 M HA -0.178 4.310 4.480 0.013 0.000 0.261 194 M C 1.155 177.371 176.300 -0.140 0.000 1.066 194 M CA 1.959 57.106 55.300 -0.254 0.000 1.107 194 M CB 0.078 32.488 32.600 -0.316 0.000 1.356 194 M HN 0.244 nan 8.290 nan 0.000 0.406 195 L N 0.042 121.083 121.223 -0.304 0.000 2.857 195 L HA 0.189 4.537 4.340 0.013 0.000 0.249 195 L C -0.081 176.763 176.870 -0.043 0.000 1.172 195 L CA -0.379 54.365 54.840 -0.161 0.000 0.980 195 L CB -0.061 41.884 42.059 -0.190 0.000 1.299 195 L HN 0.321 nan 8.230 nan 0.000 0.535 196 N N -0.181 118.478 118.700 -0.068 0.000 2.714 196 N HA -0.240 4.508 4.740 0.013 0.000 0.253 196 N C 0.395 176.045 175.510 0.232 0.000 1.024 196 N CA 0.624 53.721 53.050 0.080 0.000 0.726 196 N CB -0.940 37.601 38.487 0.090 0.000 0.908 196 N HN 0.452 nan 8.380 nan 0.000 0.542 197 W N 0.024 121.349 121.300 0.042 0.000 2.418 197 W HA 0.108 4.776 4.660 0.013 0.000 0.292 197 W C 1.739 178.292 176.519 0.057 0.000 1.213 197 W CA 0.781 58.148 57.345 0.038 0.000 1.283 197 W CB -0.166 29.301 29.460 0.012 0.000 1.119 197 W HN 0.421 nan 8.180 nan 0.000 0.542 198 M N -3.278 116.516 119.600 0.324 0.000 2.895 198 M HA 0.276 4.765 4.480 0.013 0.000 0.271 198 M C -0.624 175.821 176.300 0.242 0.000 1.174 198 M CA -0.849 54.596 55.300 0.241 0.000 0.816 198 M CB 2.140 34.873 32.600 0.222 0.000 1.647 198 M HN -0.171 nan 8.290 nan 0.000 0.506 199 H N 2.218 121.323 119.070 0.058 0.000 3.082 199 H HA 0.250 4.814 4.556 0.013 0.000 0.275 199 H C -1.554 173.747 175.328 -0.046 0.000 1.032 199 H CA 0.321 56.328 56.048 -0.069 0.000 1.477 199 H CB 0.189 29.898 29.762 -0.089 0.000 1.520 199 H HN 0.593 nan 8.280 nan 0.000 0.521 200 Y N 3.480 123.640 120.300 -0.234 0.000 2.354 200 Y HA 0.234 4.792 4.550 0.013 0.000 0.322 200 Y C -0.046 175.704 175.900 -0.249 0.000 1.253 200 Y CA -1.307 56.689 58.100 -0.173 0.000 1.272 200 Y CB 0.476 38.869 38.460 -0.112 0.000 1.255 200 Y HN 0.595 nan 8.280 nan 0.000 0.500 201 N N -0.088 118.639 118.700 0.046 0.000 2.671 201 N HA 0.150 4.898 4.740 0.013 0.000 0.303 201 N C 0.403 175.923 175.510 0.017 0.000 1.277 201 N CA -0.617 52.418 53.050 -0.025 0.000 0.933 201 N CB 0.359 38.828 38.487 -0.030 0.000 1.190 201 N HN 0.809 nan 8.380 nan 0.000 0.600 202 Q N -1.823 117.910 119.800 -0.111 0.000 2.437 202 Q HA -0.085 4.263 4.340 0.013 0.000 0.210 202 Q C 0.525 176.409 176.000 -0.194 0.000 0.972 202 Q CA 1.510 57.144 55.803 -0.282 0.000 0.903 202 Q CB -0.755 27.538 28.738 -0.741 0.000 0.967 202 Q HN 0.823 nan 8.270 nan 0.000 0.486 203 T N -1.347 113.179 114.554 -0.046 0.000 3.163 203 T HA 0.027 4.386 4.350 0.013 0.000 0.260 203 T C 1.824 176.603 174.700 0.132 0.000 1.156 203 T CA 0.554 62.697 62.100 0.072 0.000 1.072 203 T CB -0.384 68.540 68.868 0.092 0.000 0.937 203 T HN 0.311 nan 8.240 nan 0.000 0.528 204 V N 0.176 120.146 119.914 0.093 0.000 2.392 204 V HA -0.186 3.942 4.120 0.013 0.000 0.249 204 V C 2.094 178.286 176.094 0.164 0.000 1.059 204 V CA 1.988 64.335 62.300 0.079 0.000 1.051 204 V CB -0.817 30.974 31.823 -0.053 0.000 0.658 204 V HN 0.280 nan 8.190 nan 0.000 0.455 205 D N 0.477 120.986 120.400 0.182 0.000 2.178 205 D HA -0.039 4.609 4.640 0.013 0.000 0.202 205 D C 2.179 178.593 176.300 0.189 0.000 0.974 205 D CA 1.275 55.397 54.000 0.203 0.000 0.841 205 D CB -0.106 40.880 40.800 0.310 0.000 0.953 205 D HN 0.427 nan 8.370 nan 0.000 0.478 206 I N 0.307 121.006 120.570 0.215 0.000 2.315 206 I HA -0.196 3.982 4.170 0.013 0.000 0.248 206 I C 2.348 178.576 176.117 0.185 0.000 1.117 206 I CA 0.588 61.992 61.300 0.173 0.000 1.404 206 I CB -0.995 37.105 38.000 0.167 0.000 1.071 206 I HN 0.265 nan 8.210 nan 0.000 0.419 207 W N 2.234 123.581 121.300 0.078 0.000 2.335 207 W HA -0.257 4.410 4.660 0.013 0.000 0.311 207 W C 2.547 179.137 176.519 0.118 0.000 1.213 207 W CA 2.006 59.408 57.345 0.096 0.000 1.274 207 W CB -0.297 29.202 29.460 0.065 0.000 1.148 207 W HN 0.110 nan 8.180 nan 0.000 0.498 208 S N 0.808 116.699 115.700 0.318 0.000 2.359 208 S HA -0.214 4.265 4.470 0.013 0.000 0.224 208 S C 1.840 176.497 174.600 0.095 0.000 1.035 208 S CA 1.876 60.214 58.200 0.231 0.000 1.018 208 S CB -0.907 62.392 63.200 0.164 0.000 0.876 208 S HN 0.146 nan 8.310 nan 0.000 0.448 209 V N 1.858 121.797 119.914 0.042 0.000 2.332 209 V HA -0.185 3.943 4.120 0.013 0.000 0.248 209 V C 2.664 178.737 176.094 -0.035 0.000 1.055 209 V CA 1.956 64.252 62.300 -0.006 0.000 1.038 209 V CB -1.667 30.154 31.823 -0.004 0.000 0.651 209 V HN 0.592 nan 8.190 nan 0.000 0.450 210 G N -0.874 107.876 108.800 -0.083 0.000 2.491 210 G HA2 -0.302 3.666 3.960 0.013 0.000 0.218 210 G HA3 -0.302 3.666 3.960 0.013 0.000 0.218 210 G C 1.750 176.538 174.900 -0.188 0.000 1.180 210 G CA 1.462 46.457 45.100 -0.175 0.000 0.774 210 G HN 0.545 nan 8.290 nan 0.000 0.562 211 C N 0.291 119.494 119.300 -0.162 0.000 2.413 211 C HA 0.009 4.478 4.460 0.013 0.000 0.276 211 C C 2.858 177.886 174.990 0.065 0.000 1.248 211 C CA 0.596 59.572 59.018 -0.071 0.000 1.742 211 C CB -1.074 26.728 27.740 0.103 0.000 2.017 211 C HN 0.474 nan 8.230 nan 0.000 0.481 212 I N 0.399 121.037 120.570 0.114 0.000 2.202 212 I HA -0.277 3.901 4.170 0.013 0.000 0.242 212 I C 2.663 178.784 176.117 0.006 0.000 1.091 212 I CA 1.775 63.117 61.300 0.070 0.000 1.368 212 I CB -0.450 37.532 38.000 -0.030 0.000 1.058 212 I HN 0.368 nan 8.210 nan 0.000 0.410 213 M N 0.817 120.397 119.600 -0.034 0.000 2.080 213 M HA -0.247 4.241 4.480 0.013 0.000 0.260 213 M C 2.439 178.669 176.300 -0.118 0.000 1.068 213 M CA 2.346 57.612 55.300 -0.057 0.000 1.109 213 M CB -0.180 32.373 32.600 -0.078 0.000 1.342 213 M HN 0.250 nan 8.290 nan 0.000 0.405 214 A N -0.006 122.701 122.820 -0.190 0.000 1.917 214 A HA -0.282 4.046 4.320 0.013 0.000 0.219 214 A C 1.977 179.526 177.584 -0.058 0.000 1.182 214 A CA 2.262 54.167 52.037 -0.220 0.000 0.633 214 A CB -1.074 17.812 19.000 -0.189 0.000 0.819 214 A HN 0.758 nan 8.150 nan 0.000 0.448 215 E N -0.275 119.908 120.200 -0.028 0.000 2.106 215 E HA -0.127 4.231 4.350 0.013 0.000 0.192 215 E C 1.915 178.528 176.600 0.022 0.000 0.984 215 E CA 0.893 57.300 56.400 0.012 0.000 0.806 215 E CB -0.202 29.545 29.700 0.077 0.000 0.750 215 E HN 0.648 nan 8.360 nan 0.000 0.458 216 L N 0.433 121.667 121.223 0.017 0.000 2.083 216 L HA -0.189 4.159 4.340 0.013 0.000 0.209 216 L C 2.490 179.382 176.870 0.037 0.000 1.083 216 L CA 0.829 55.687 54.840 0.031 0.000 0.752 216 L CB -0.337 41.746 42.059 0.041 0.000 0.899 216 L HN 0.265 nan 8.230 nan 0.000 0.433 217 L N -0.659 120.572 121.223 0.013 0.000 2.109 217 L HA -0.139 4.209 4.340 0.013 0.000 0.207 217 L C 2.620 179.516 176.870 0.044 0.000 1.086 217 L CA 1.817 56.669 54.840 0.019 0.000 0.760 217 L CB -0.610 41.419 42.059 -0.051 0.000 0.910 217 L HN 0.433 nan 8.230 nan 0.000 0.437 218 T N -4.915 109.668 114.554 0.049 0.000 3.015 218 T HA 0.228 4.586 4.350 0.013 0.000 0.250 218 T C 1.507 176.220 174.700 0.021 0.000 1.057 218 T CA 0.494 62.623 62.100 0.047 0.000 1.066 218 T CB 0.689 69.590 68.868 0.055 0.000 0.959 218 T HN 0.393 nan 8.240 nan 0.000 0.488 219 G N 1.997 110.810 108.800 0.021 0.000 2.162 219 G HA2 -0.211 3.757 3.960 0.013 0.000 0.260 219 G HA3 -0.211 3.757 3.960 0.013 0.000 0.260 219 G C 0.023 174.926 174.900 0.004 0.000 0.976 219 G CA -0.011 45.100 45.100 0.018 0.000 0.655 219 G HN 0.682 nan 8.290 nan 0.000 0.533 220 R N 0.035 120.525 120.500 -0.016 0.000 2.744 220 R HA 0.537 4.885 4.340 0.013 0.000 0.279 220 R C -0.069 176.172 176.300 -0.098 0.000 0.977 220 R CA -0.465 55.601 56.100 -0.056 0.000 0.906 220 R CB 0.662 30.913 30.300 -0.081 0.000 1.197 220 R HN 0.142 nan 8.270 nan 0.000 0.463 221 T N 2.752 117.208 114.554 -0.163 0.000 2.908 221 T HA -0.029 4.329 4.350 0.013 0.000 0.301 221 T C 1.617 176.098 174.700 -0.365 0.000 1.019 221 T CA -0.136 61.792 62.100 -0.286 0.000 1.152 221 T CB 0.474 68.996 68.868 -0.577 0.000 0.966 221 T HN 0.358 nan 8.240 nan 0.000 0.540 222 L N 2.932 123.902 121.223 -0.422 0.000 2.005 222 L HA 0.210 4.558 4.340 0.013 0.000 0.207 222 L C 0.560 176.958 176.870 -0.786 0.000 1.072 222 L CA 1.688 56.135 54.840 -0.655 0.000 0.744 222 L CB -0.232 41.315 42.059 -0.853 0.000 0.895 222 L HN 0.714 nan 8.230 nan 0.000 0.433 223 F N 1.055 120.832 119.950 -0.289 0.000 2.449 223 F HA 0.365 4.900 4.527 0.013 0.000 0.329 223 F C -1.975 173.507 175.800 -0.530 0.000 1.245 223 F CA -1.727 56.116 58.000 -0.263 0.000 1.193 223 F CB 0.379 39.332 39.000 -0.079 0.000 1.425 223 F HN 0.036 nan 8.300 nan 0.000 0.544 224 P HA 0.100 nan 4.420 nan 0.000 0.230 224 P C 0.575 177.641 177.300 -0.391 0.000 1.791 224 P CA 0.257 62.591 63.100 -1.276 0.000 1.020 224 P CB 0.208 31.331 31.700 -0.962 0.000 1.977 225 G N 1.326 110.087 108.800 -0.066 0.000 2.441 225 G HA2 0.185 4.153 3.960 0.013 0.000 0.243 225 G HA3 0.185 4.153 3.960 0.013 0.000 0.243 225 G C 1.180 176.361 174.900 0.469 0.000 1.281 225 G CA -0.168 45.072 45.100 0.233 0.000 0.854 225 G HN 0.335 nan 8.290 nan 0.000 0.560 226 T N -1.722 113.058 114.554 0.378 0.000 3.088 226 T HA 0.192 4.550 4.350 0.013 0.000 0.259 226 T C 0.404 175.269 174.700 0.274 0.000 1.122 226 T CA 0.844 63.179 62.100 0.392 0.000 1.095 226 T CB -0.351 68.644 68.868 0.212 0.000 0.930 226 T HN 0.792 nan 8.240 nan 0.000 0.508 227 D N -1.952 118.584 120.400 0.227 0.000 2.769 227 D HA 0.219 4.867 4.640 0.013 0.000 0.309 227 D C -0.014 176.394 176.300 0.180 0.000 1.315 227 D CA -0.866 53.255 54.000 0.201 0.000 0.780 227 D CB 0.087 40.992 40.800 0.175 0.000 1.312 227 D HN -0.103 nan 8.370 nan 0.000 0.437 228 H N -0.378 118.716 119.070 0.039 0.000 2.319 228 H HA -0.056 4.509 4.556 0.013 0.000 0.297 228 H C 1.635 176.978 175.328 0.024 0.000 1.097 228 H CA 1.910 57.964 56.048 0.010 0.000 1.285 228 H CB -0.119 29.626 29.762 -0.028 0.000 1.368 228 H HN 0.345 nan 8.280 nan 0.000 0.495 229 I N 0.256 120.927 120.570 0.169 0.000 2.202 229 I HA -0.186 3.992 4.170 0.013 0.000 0.242 229 I C 2.141 178.339 176.117 0.135 0.000 1.091 229 I CA 1.388 62.770 61.300 0.137 0.000 1.368 229 I CB -1.024 37.030 38.000 0.090 0.000 1.058 229 I HN 0.265 nan 8.210 nan 0.000 0.410 230 D N 0.647 121.121 120.400 0.123 0.000 2.123 230 D HA -0.274 4.374 4.640 0.013 0.000 0.196 230 D C 2.268 178.628 176.300 0.100 0.000 0.992 230 D CA 1.492 55.559 54.000 0.112 0.000 0.833 230 D CB -0.001 40.873 40.800 0.123 0.000 0.954 230 D HN 0.310 nan 8.370 nan 0.000 0.455 231 Q N -0.809 119.050 119.800 0.099 0.000 2.084 231 Q HA -0.157 4.191 4.340 0.013 0.000 0.202 231 Q C 2.194 178.186 176.000 -0.012 0.000 0.978 231 Q CA 1.056 56.897 55.803 0.062 0.000 0.844 231 Q CB -0.207 28.568 28.738 0.060 0.000 0.898 231 Q HN 0.374 nan 8.270 nan 0.000 0.426 232 L N 1.024 122.254 121.223 0.013 0.000 2.046 232 L HA -0.197 4.151 4.340 0.013 0.000 0.208 232 L C 1.892 178.778 176.870 0.027 0.000 1.077 232 L CA 1.895 56.739 54.840 0.007 0.000 0.747 232 L CB -0.273 41.856 42.059 0.118 0.000 0.896 232 L HN 0.061 nan 8.230 nan 0.000 0.432 233 K N -0.673 119.767 120.400 0.068 0.000 2.057 233 K HA -0.153 4.175 4.320 0.013 0.000 0.207 233 K C 2.078 178.708 176.600 0.050 0.000 1.049 233 K CA 1.772 58.098 56.287 0.065 0.000 0.931 233 K CB -0.379 32.168 32.500 0.078 0.000 0.714 233 K HN 0.352 nan 8.250 nan 0.000 0.440 234 L N 0.769 122.025 121.223 0.054 0.000 2.042 234 L HA -0.208 4.140 4.340 0.013 0.000 0.210 234 L C 2.379 179.299 176.870 0.084 0.000 1.076 234 L CA 1.179 56.082 54.840 0.105 0.000 0.749 234 L CB -0.477 41.688 42.059 0.177 0.000 0.893 234 L HN 0.188 nan 8.230 nan 0.000 0.432 235 I N -0.263 120.193 120.570 -0.191 0.000 2.142 235 I HA -0.309 3.869 4.170 0.013 0.000 0.240 235 I C 2.413 178.519 176.117 -0.018 0.000 1.078 235 I CA 1.388 62.428 61.300 -0.434 0.000 1.343 235 I CB -0.229 37.459 38.000 -0.520 0.000 1.046 235 I HN 0.195 nan 8.210 nan 0.000 0.405 236 L N 0.149 121.385 121.223 0.021 0.000 2.131 236 L HA -0.189 4.159 4.340 0.013 0.000 0.210 236 L C 2.711 179.636 176.870 0.092 0.000 1.092 236 L CA 1.064 55.952 54.840 0.080 0.000 0.759 236 L CB -0.635 41.466 42.059 0.070 0.000 0.903 236 L HN 0.252 nan 8.230 nan 0.000 0.435 237 R N 0.434 120.983 120.500 0.082 0.000 2.096 237 R HA -0.209 4.139 4.340 0.013 0.000 0.235 237 R C 2.293 178.652 176.300 0.098 0.000 1.127 237 R CA 1.450 57.596 56.100 0.076 0.000 0.968 237 R CB -0.136 30.199 30.300 0.058 0.000 0.861 237 R HN 0.211 nan 8.270 nan 0.000 0.440 238 L N 0.217 121.527 121.223 0.145 0.000 2.049 238 L HA -0.064 4.285 4.340 0.013 0.000 0.203 238 L C 1.995 179.031 176.870 0.276 0.000 1.074 238 L CA 1.606 56.541 54.840 0.158 0.000 0.749 238 L CB -0.040 42.142 42.059 0.204 0.000 0.907 238 L HN 0.174 nan 8.230 nan 0.000 0.439 239 V N -2.551 117.546 119.914 0.306 0.000 3.650 239 V HA 0.586 4.714 4.120 0.013 0.000 0.271 239 V C 0.883 177.113 176.094 0.227 0.000 1.281 239 V CA 0.141 62.650 62.300 0.348 0.000 1.120 239 V CB -1.052 31.020 31.823 0.415 0.000 0.856 239 V HN 0.652 nan 8.190 nan 0.000 0.443 240 G N 1.106 110.009 108.800 0.171 0.000 2.690 240 G HA2 -0.035 3.933 3.960 0.013 0.000 0.686 240 G HA3 -0.035 3.933 3.960 0.013 0.000 0.686 240 G C -0.264 174.695 174.900 0.098 0.000 1.277 240 G CA -0.324 44.845 45.100 0.116 0.000 0.799 240 G HN 1.299 nan 8.290 nan 0.000 0.613 241 T N 0.784 115.374 114.554 0.060 0.000 2.898 241 T HA 0.624 4.982 4.350 0.013 0.000 0.301 241 T C -1.517 173.198 174.700 0.024 0.000 1.049 241 T CA -0.460 61.661 62.100 0.034 0.000 1.095 241 T CB 1.417 70.285 68.868 -0.000 0.000 0.976 241 T HN 0.707 nan 8.240 nan 0.000 0.539 242 P HA 0.309 nan 4.420 nan 0.000 0.272 242 P C 0.463 177.741 177.300 -0.037 0.000 1.223 242 P CA -0.267 62.819 63.100 -0.023 0.000 0.784 242 P CB 0.373 32.011 31.700 -0.103 0.000 0.923 243 G N 0.153 108.939 108.800 -0.024 0.000 2.557 243 G HA2 0.392 4.360 3.960 0.013 0.000 0.292 243 G HA3 0.392 4.360 3.960 0.013 0.000 0.292 243 G C 1.115 175.989 174.900 -0.044 0.000 1.237 243 G CA -0.091 44.994 45.100 -0.026 0.000 0.978 243 G HN 0.473 nan 8.290 nan 0.000 0.498 244 A N -0.909 121.889 122.820 -0.037 0.000 1.908 244 A HA -0.104 4.225 4.320 0.013 0.000 0.218 244 A C 2.045 179.604 177.584 -0.041 0.000 1.181 244 A CA 2.228 54.240 52.037 -0.042 0.000 0.627 244 A CB -0.635 18.347 19.000 -0.030 0.000 0.818 244 A HN 0.782 nan 8.150 nan 0.000 0.445 245 E N -0.786 119.397 120.200 -0.027 0.000 2.058 245 E HA -0.222 4.136 4.350 0.013 0.000 0.194 245 E C 1.910 178.494 176.600 -0.026 0.000 0.997 245 E CA 1.521 57.910 56.400 -0.019 0.000 0.801 245 E CB -0.191 29.507 29.700 -0.004 0.000 0.746 245 E HN 0.466 nan 8.360 nan 0.000 0.450 246 L N 0.879 122.081 121.223 -0.034 0.000 2.072 246 L HA -0.093 4.255 4.340 0.013 0.000 0.205 246 L C 2.142 178.943 176.870 -0.116 0.000 1.079 246 L CA 1.324 56.134 54.840 -0.051 0.000 0.752 246 L CB -0.439 41.597 42.059 -0.038 0.000 0.906 246 L HN 0.215 nan 8.230 nan 0.000 0.436 247 L N -0.515 120.626 121.223 -0.137 0.000 2.043 247 L HA -0.292 4.056 4.340 0.013 0.000 0.212 247 L C 2.654 179.445 176.870 -0.133 0.000 1.075 247 L CA 1.590 56.324 54.840 -0.178 0.000 0.752 247 L CB -0.637 41.335 42.059 -0.144 0.000 0.891 247 L HN 0.285 nan 8.230 nan 0.000 0.432 248 K N 0.288 120.639 120.400 -0.082 0.000 2.103 248 K HA -0.209 4.119 4.320 0.013 0.000 0.207 248 K C 2.011 178.584 176.600 -0.045 0.000 1.048 248 K CA 1.512 57.766 56.287 -0.054 0.000 0.930 248 K CB 0.001 32.481 32.500 -0.034 0.000 0.716 248 K HN 0.333 nan 8.250 nan 0.000 0.444 249 K N 0.263 120.638 120.400 -0.041 0.000 2.366 249 K HA 0.019 4.347 4.320 0.013 0.000 0.198 249 K C 0.507 177.102 176.600 -0.009 0.000 1.044 249 K CA 0.361 56.642 56.287 -0.009 0.000 0.973 249 K CB 0.091 32.599 32.500 0.014 0.000 0.767 249 K HN 0.115 nan 8.250 nan 0.000 0.475 250 I N 2.722 123.244 120.570 -0.081 0.000 2.372 250 I HA -0.081 4.097 4.170 0.013 0.000 0.298 250 I C 1.288 177.377 176.117 -0.047 0.000 1.137 250 I CA -0.159 61.078 61.300 -0.105 0.000 1.314 250 I CB 0.687 38.466 38.000 -0.368 0.000 1.444 250 I HN 0.124 nan 8.210 nan 0.000 0.541 251 S N 2.049 117.762 115.700 0.022 0.000 2.453 251 S HA -0.079 4.399 4.470 0.013 0.000 0.231 251 S C 1.187 175.804 174.600 0.028 0.000 1.005 251 S CA -0.106 58.108 58.200 0.025 0.000 0.949 251 S CB -0.042 63.185 63.200 0.044 0.000 0.774 251 S HN 0.582 nan 8.310 nan 0.000 0.510 252 S N 1.788 117.518 115.700 0.050 0.000 2.429 252 S HA 0.134 4.612 4.470 0.013 0.000 0.292 252 S C 0.990 175.601 174.600 0.017 0.000 1.183 252 S CA -0.486 57.747 58.200 0.055 0.000 1.088 252 S CB 0.315 63.583 63.200 0.113 0.000 1.018 252 S HN 0.561 nan 8.310 nan 0.000 0.511 253 E N 3.657 123.864 120.200 0.012 0.000 2.110 253 E HA -0.129 4.229 4.350 0.013 0.000 0.193 253 E C 1.889 178.495 176.600 0.010 0.000 0.988 253 E CA 1.220 57.619 56.400 -0.001 0.000 0.804 253 E CB -0.175 29.525 29.700 0.001 0.000 0.745 253 E HN 0.733 nan 8.360 nan 0.000 0.458 254 S N -0.385 115.333 115.700 0.030 0.000 2.356 254 S HA -0.155 4.324 4.470 0.013 0.000 0.223 254 S C 1.998 176.646 174.600 0.079 0.000 1.032 254 S CA 1.279 59.508 58.200 0.048 0.000 1.005 254 S CB -0.252 62.974 63.200 0.044 0.000 0.867 254 S HN 0.438 nan 8.310 nan 0.000 0.449 255 A N 1.706 124.581 122.820 0.092 0.000 1.902 255 A HA -0.082 4.246 4.320 0.013 0.000 0.217 255 A C 2.213 179.806 177.584 0.015 0.000 1.181 255 A CA 1.592 53.713 52.037 0.140 0.000 0.623 255 A CB -0.729 18.417 19.000 0.243 0.000 0.818 255 A HN 0.579 nan 8.150 nan 0.000 0.443 256 R N -0.037 120.411 120.500 -0.087 0.000 2.081 256 R HA -0.169 4.179 4.340 0.013 0.000 0.235 256 R C 2.219 178.466 176.300 -0.087 0.000 1.131 256 R CA 1.634 57.637 56.100 -0.161 0.000 0.960 256 R CB -0.435 29.781 30.300 -0.140 0.000 0.856 256 R HN 0.741 nan 8.270 nan 0.000 0.436 257 N N -0.193 118.496 118.700 -0.018 0.000 2.120 257 N HA -0.243 4.505 4.740 0.013 0.000 0.188 257 N C 1.809 177.341 175.510 0.037 0.000 1.024 257 N CA 1.339 54.393 53.050 0.006 0.000 0.852 257 N CB -0.201 38.304 38.487 0.029 0.000 1.003 257 N HN 0.272 nan 8.380 nan 0.000 0.424 258 Y N 1.763 122.051 120.300 -0.020 0.000 2.145 258 Y HA -0.071 4.487 4.550 0.013 0.000 0.286 258 Y C 2.286 178.183 175.900 -0.004 0.000 1.145 258 Y CA 1.306 59.408 58.100 0.003 0.000 1.148 258 Y CB -0.519 37.962 38.460 0.035 0.000 0.981 258 Y HN 0.021 nan 8.280 nan 0.000 0.507 259 I N 0.508 120.953 120.570 -0.208 0.000 2.194 259 I HA -0.394 3.784 4.170 0.013 0.000 0.246 259 I C 2.293 178.246 176.117 -0.272 0.000 1.093 259 I CA 1.892 63.017 61.300 -0.290 0.000 1.355 259 I CB -0.529 37.330 38.000 -0.236 0.000 1.046 259 I HN 0.328 nan 8.210 nan 0.000 0.413 260 Q N 0.063 119.746 119.800 -0.194 0.000 2.437 260 Q HA -0.130 4.218 4.340 0.013 0.000 0.210 260 Q C 2.213 178.130 176.000 -0.138 0.000 0.972 260 Q CA 1.471 57.189 55.803 -0.142 0.000 0.903 260 Q CB -0.146 28.531 28.738 -0.101 0.000 0.967 260 Q HN 0.637 nan 8.270 nan 0.000 0.486 261 S N -0.254 115.333 115.700 -0.188 0.000 2.522 261 S HA 0.039 4.517 4.470 0.013 0.000 0.227 261 S C 0.814 175.315 174.600 -0.164 0.000 0.986 261 S CA -0.110 58.000 58.200 -0.151 0.000 0.929 261 S CB -0.098 63.027 63.200 -0.124 0.000 0.769 261 S HN 0.164 nan 8.310 nan 0.000 0.529 262 L N 2.559 123.647 121.223 -0.225 0.000 2.371 262 L HA 0.310 4.658 4.340 0.013 0.000 0.272 262 L C 0.220 177.034 176.870 -0.092 0.000 1.124 262 L CA -0.599 54.141 54.840 -0.166 0.000 0.816 262 L CB 0.632 42.571 42.059 -0.200 0.000 1.129 262 L HN 0.028 nan 8.230 nan 0.000 0.448 263 T N 2.683 117.203 114.554 -0.056 0.000 2.902 263 T HA 0.019 4.377 4.350 0.013 0.000 0.301 263 T C 0.202 174.886 174.700 -0.027 0.000 1.012 263 T CA -0.208 61.872 62.100 -0.033 0.000 1.151 263 T CB 0.149 69.007 68.868 -0.017 0.000 0.946 263 T HN 0.476 nan 8.240 nan 0.000 0.542 264 Q N 2.788 122.574 119.800 -0.023 0.000 2.337 264 Q HA 0.338 4.686 4.340 0.013 0.000 0.270 264 Q C -0.270 175.731 176.000 0.001 0.000 1.002 264 Q CA 0.402 56.197 55.803 -0.014 0.000 0.888 264 Q CB 0.518 29.248 28.738 -0.014 0.000 1.222 264 Q HN 0.573 nan 8.270 nan 0.000 0.400 265 M N 3.659 123.266 119.600 0.012 0.000 2.393 265 M HA 0.440 4.928 4.480 0.013 0.000 0.299 265 M C -2.392 173.931 176.300 0.038 0.000 1.103 265 M CA -2.154 53.162 55.300 0.026 0.000 0.910 265 M CB 2.368 34.987 32.600 0.033 0.000 1.659 265 M HN 0.402 nan 8.290 nan 0.000 0.445 266 P HA 0.167 nan 4.420 nan 0.000 0.276 266 P C -1.235 176.112 177.300 0.079 0.000 1.244 266 P CA -0.507 62.624 63.100 0.052 0.000 0.801 266 P CB 0.749 32.475 31.700 0.043 0.000 1.006 267 K N 2.443 122.901 120.400 0.097 0.000 2.484 267 K HA 0.066 4.394 4.320 0.013 0.000 0.280 267 K C 0.347 177.040 176.600 0.156 0.000 1.013 267 K CA 0.104 56.480 56.287 0.149 0.000 1.029 267 K CB 0.015 32.596 32.500 0.136 0.000 0.902 267 K HN 0.420 nan 8.250 nan 0.000 0.481 268 M N 2.705 122.427 119.600 0.203 0.000 2.202 268 M HA 0.010 4.498 4.480 0.013 0.000 0.316 268 M C 0.650 177.107 176.300 0.261 0.000 1.138 268 M CA -0.281 55.118 55.300 0.166 0.000 1.151 268 M CB 0.397 33.045 32.600 0.080 0.000 1.422 268 M HN 0.566 nan 8.290 nan 0.000 0.471 269 N N 0.972 119.776 118.700 0.173 0.000 2.401 269 N HA 0.054 4.802 4.740 0.013 0.000 0.255 269 N C -0.008 175.659 175.510 0.261 0.000 1.110 269 N CA 0.179 53.348 53.050 0.198 0.000 0.949 269 N CB 0.334 38.882 38.487 0.101 0.000 1.110 269 N HN 0.436 nan 8.380 nan 0.000 0.490 270 F N 2.446 122.430 119.950 0.057 0.000 2.269 270 F HA -0.034 4.501 4.527 0.014 0.000 0.301 270 F C 2.252 178.140 175.800 0.146 0.000 1.082 270 F CA 0.866 58.945 58.000 0.132 0.000 1.360 270 F CB -0.665 38.458 39.000 0.205 0.000 1.041 270 F HN 0.675 nan 8.300 nan 0.000 0.512 271 A N -0.290 122.685 122.820 0.258 0.000 2.067 271 A HA -0.145 4.183 4.320 0.013 0.000 0.219 271 A C 1.991 179.618 177.584 0.073 0.000 1.158 271 A CA 1.528 53.657 52.037 0.153 0.000 0.661 271 A CB -0.537 18.527 19.000 0.106 0.000 0.801 271 A HN 0.299 nan 8.150 nan 0.000 0.452 272 N N -0.485 118.236 118.700 0.035 0.000 2.424 272 N HA 0.013 4.761 4.740 0.013 0.000 0.178 272 N C 1.411 176.845 175.510 -0.126 0.000 1.060 272 N CA 0.966 53.998 53.050 -0.029 0.000 0.901 272 N CB 0.280 38.756 38.487 -0.018 0.000 0.979 272 N HN 0.295 nan 8.380 nan 0.000 0.451 273 V N -0.375 119.402 119.914 -0.230 0.000 2.500 273 V HA 0.072 4.200 4.120 0.013 0.000 0.243 273 V C 0.334 176.018 176.094 -0.684 0.000 1.039 273 V CA 0.950 62.913 62.300 -0.562 0.000 1.053 273 V CB -0.211 31.059 31.823 -0.922 0.000 0.695 273 V HN 0.052 nan 8.190 nan 0.000 0.463 274 F N 0.600 120.486 119.950 -0.107 0.000 2.578 274 F HA 0.482 5.018 4.527 0.014 0.000 0.314 274 F C 0.301 176.072 175.800 -0.049 0.000 1.225 274 F CA -0.494 57.453 58.000 -0.089 0.000 1.215 274 F CB -0.291 38.654 39.000 -0.090 0.000 1.448 274 F HN -0.041 nan 8.300 nan 0.000 0.548 275 I N 1.701 122.294 120.570 0.039 0.000 2.741 275 I HA 0.091 4.269 4.170 0.013 0.000 0.288 275 I C 1.415 177.560 176.117 0.048 0.000 1.192 275 I CA 0.957 62.275 61.300 0.029 0.000 1.426 275 I CB -0.037 37.957 38.000 -0.010 0.000 1.367 275 I HN 0.778 nan 8.210 nan 0.000 0.563 276 G N 4.090 112.918 108.800 0.046 0.000 2.179 276 G HA2 -0.225 3.743 3.960 0.013 0.000 0.260 276 G HA3 -0.225 3.743 3.960 0.013 0.000 0.260 276 G C 0.388 175.316 174.900 0.047 0.000 0.977 276 G CA -0.026 45.098 45.100 0.040 0.000 0.641 276 G HN 1.008 nan 8.290 nan 0.000 0.533 277 A N -0.043 122.814 122.820 0.061 0.000 2.351 277 A HA 0.582 4.910 4.320 0.013 0.000 0.257 277 A C 0.743 178.343 177.584 0.027 0.000 1.087 277 A CA 0.328 52.391 52.037 0.042 0.000 0.798 277 A CB 0.259 19.279 19.000 0.033 0.000 1.033 277 A HN 0.813 nan 8.150 nan 0.000 0.488 278 N N 1.632 120.346 118.700 0.025 0.000 2.301 278 N HA -0.015 4.734 4.740 0.013 0.000 0.267 278 N C -1.743 173.759 175.510 -0.012 0.000 1.304 278 N CA -1.149 51.922 53.050 0.036 0.000 0.851 278 N CB 0.641 39.201 38.487 0.120 0.000 1.070 278 N HN 0.204 nan 8.380 nan 0.000 0.483 279 P HA -0.132 nan 4.420 nan 0.000 0.217 279 P C 1.395 178.687 177.300 -0.013 0.000 1.148 279 P CA 1.108 64.212 63.100 0.006 0.000 0.828 279 P CB 0.250 31.963 31.700 0.021 0.000 0.783 280 L N -1.598 119.628 121.223 0.005 0.000 2.156 280 L HA -0.080 4.268 4.340 0.013 0.000 0.208 280 L C 2.429 179.151 176.870 -0.246 0.000 1.095 280 L CA 1.225 56.090 54.840 0.043 0.000 0.770 280 L CB -1.005 41.166 42.059 0.186 0.000 0.914 280 L HN -0.038 nan 8.230 nan 0.000 0.439 281 A N -0.112 122.392 122.820 -0.527 0.000 1.898 281 A HA -0.121 4.207 4.320 0.013 0.000 0.216 281 A C 2.322 179.596 177.584 -0.517 0.000 1.181 281 A CA 1.483 52.957 52.037 -0.939 0.000 0.620 281 A CB -0.713 17.812 19.000 -0.791 0.000 0.819 281 A HN 0.162 nan 8.150 nan 0.000 0.442 282 V N 0.593 120.344 119.914 -0.272 0.000 2.287 282 V HA -0.295 3.833 4.120 0.013 0.000 0.248 282 V C 2.334 178.366 176.094 -0.103 0.000 1.053 282 V CA 2.570 64.804 62.300 -0.110 0.000 1.027 282 V CB -0.903 30.944 31.823 0.040 0.000 0.646 282 V HN 0.734 nan 8.190 nan 0.000 0.447 283 D N -0.300 120.037 120.400 -0.104 0.000 2.104 283 D HA -0.201 4.447 4.640 0.013 0.000 0.194 283 D C 1.977 178.180 176.300 -0.161 0.000 0.994 283 D CA 1.356 55.318 54.000 -0.063 0.000 0.830 283 D CB -0.142 40.708 40.800 0.082 0.000 0.959 283 D HN 0.267 nan 8.370 nan 0.000 0.452 284 L N 0.197 121.194 121.223 -0.378 0.000 2.046 284 L HA -0.069 4.279 4.340 0.013 0.000 0.208 284 L C 2.147 178.839 176.870 -0.298 0.000 1.077 284 L CA 1.471 55.989 54.840 -0.538 0.000 0.747 284 L CB -0.591 40.995 42.059 -0.788 0.000 0.896 284 L HN 0.211 nan 8.230 nan 0.000 0.432 285 L N -0.663 120.395 121.223 -0.275 0.000 2.042 285 L HA -0.259 4.089 4.340 0.013 0.000 0.210 285 L C 2.533 179.365 176.870 -0.063 0.000 1.076 285 L CA 1.655 56.405 54.840 -0.149 0.000 0.749 285 L CB -0.633 41.315 42.059 -0.185 0.000 0.893 285 L HN 0.371 nan 8.230 nan 0.000 0.432 286 E N -0.033 120.026 120.200 -0.235 0.000 2.153 286 E HA -0.233 4.125 4.350 0.013 0.000 0.194 286 E C 2.083 178.540 176.600 -0.239 0.000 0.988 286 E CA 1.082 57.173 56.400 -0.514 0.000 0.811 286 E CB 0.019 29.385 29.700 -0.556 0.000 0.746 286 E HN 0.484 nan 8.360 nan 0.000 0.466 287 K N -0.241 120.075 120.400 -0.141 0.000 2.305 287 K HA 0.063 4.391 4.320 0.013 0.000 0.199 287 K C 1.992 178.587 176.600 -0.009 0.000 1.047 287 K CA 0.619 56.873 56.287 -0.055 0.000 0.976 287 K CB 0.150 32.633 32.500 -0.028 0.000 0.765 287 K HN 0.115 nan 8.250 nan 0.000 0.474 288 M N 0.304 119.885 119.600 -0.032 0.000 2.357 288 M HA 0.019 4.508 4.480 0.013 0.000 0.266 288 M C 0.829 177.147 176.300 0.029 0.000 1.095 288 M CA 0.977 56.280 55.300 0.005 0.000 1.156 288 M CB 0.221 32.795 32.600 -0.044 0.000 1.365 288 M HN -0.016 nan 8.290 nan 0.000 0.447 289 L N 1.593 122.803 121.223 -0.021 0.000 2.796 289 L HA 0.220 4.568 4.340 0.013 0.000 0.235 289 L C -0.701 176.314 176.870 0.241 0.000 1.344 289 L CA -0.625 54.171 54.840 -0.073 0.000 1.245 289 L CB -0.335 41.676 42.059 -0.080 0.000 1.556 289 L HN -0.063 nan 8.230 nan 0.000 0.423 290 V N 0.811 120.919 119.914 0.322 0.000 2.439 290 V HA 0.068 4.196 4.120 0.013 0.000 0.282 290 V C 1.070 177.425 176.094 0.436 0.000 1.039 290 V CA -0.452 62.032 62.300 0.307 0.000 0.913 290 V CB 2.289 34.218 31.823 0.176 0.000 0.983 290 V HN 0.382 nan 8.190 nan 0.000 0.460 291 L N 2.884 124.317 121.223 0.350 0.000 2.017 291 L HA 0.001 4.349 4.340 0.013 0.000 0.208 291 L C 1.301 178.283 176.870 0.187 0.000 1.073 291 L CA 1.670 56.660 54.840 0.249 0.000 0.745 291 L CB -0.264 41.927 42.059 0.221 0.000 0.894 291 L HN 0.781 nan 8.230 nan 0.000 0.432 292 D N -1.210 119.290 120.400 0.167 0.000 2.342 292 D HA -0.005 4.643 4.640 0.013 0.000 0.260 292 D C 1.428 177.808 176.300 0.133 0.000 1.278 292 D CA 0.730 54.811 54.000 0.134 0.000 0.910 292 D CB 1.163 42.021 40.800 0.096 0.000 1.079 292 D HN 0.356 nan 8.370 nan 0.000 0.496 293 S N 2.871 118.646 115.700 0.126 0.000 2.419 293 S HA -0.200 4.278 4.470 0.013 0.000 0.233 293 S C 1.293 175.951 174.600 0.096 0.000 1.016 293 S CA 0.728 58.997 58.200 0.116 0.000 0.974 293 S CB 0.014 63.271 63.200 0.095 0.000 0.786 293 S HN 0.415 nan 8.310 nan 0.000 0.492 294 D N 1.844 122.294 120.400 0.084 0.000 2.221 294 D HA -0.023 4.625 4.640 0.013 0.000 0.204 294 D C 1.646 177.986 176.300 0.066 0.000 0.982 294 D CA 1.100 55.140 54.000 0.066 0.000 0.857 294 D CB -0.102 40.732 40.800 0.057 0.000 0.934 294 D HN 0.604 nan 8.370 nan 0.000 0.475 295 K N -0.433 120.014 120.400 0.079 0.000 2.358 295 K HA 0.168 4.496 4.320 0.013 0.000 0.200 295 K C 0.571 177.222 176.600 0.084 0.000 1.030 295 K CA -0.335 55.996 56.287 0.073 0.000 1.097 295 K CB 1.052 33.593 32.500 0.068 0.000 0.862 295 K HN -0.078 nan 8.250 nan 0.000 0.534 296 R N 1.609 122.172 120.500 0.105 0.000 2.623 296 R HA 0.117 4.465 4.340 0.013 0.000 0.271 296 R C 0.203 176.559 176.300 0.093 0.000 1.043 296 R CA -0.081 56.089 56.100 0.117 0.000 1.083 296 R CB 0.411 30.805 30.300 0.158 0.000 0.974 296 R HN 0.115 nan 8.270 nan 0.000 0.436 297 I N 2.290 122.911 120.570 0.085 0.000 2.815 297 I HA -0.088 4.091 4.170 0.013 0.000 0.291 297 I C 0.750 176.923 176.117 0.093 0.000 1.209 297 I CA 0.580 61.929 61.300 0.081 0.000 1.431 297 I CB 0.748 38.792 38.000 0.073 0.000 1.351 297 I HN 0.728 nan 8.210 nan 0.000 0.585 298 T N 3.697 118.305 114.554 0.091 0.000 2.881 298 T HA 0.478 4.836 4.350 0.013 0.000 0.278 298 T C 1.059 175.821 174.700 0.104 0.000 0.982 298 T CA -0.195 61.967 62.100 0.104 0.000 0.989 298 T CB 1.605 70.528 68.868 0.092 0.000 1.058 298 T HN 0.703 nan 8.240 nan 0.000 0.529 299 A N 1.006 123.900 122.820 0.122 0.000 1.883 299 A HA 0.158 4.486 4.320 0.013 0.000 0.217 299 A C 2.655 180.258 177.584 0.031 0.000 1.186 299 A CA 1.973 54.040 52.037 0.051 0.000 0.624 299 A CB -1.609 17.390 19.000 -0.001 0.000 0.822 299 A HN 1.272 nan 8.150 nan 0.000 0.444 300 A N -0.803 122.051 122.820 0.057 0.000 1.902 300 A HA -0.224 4.104 4.320 0.013 0.000 0.217 300 A C 2.124 179.747 177.584 0.065 0.000 1.181 300 A CA 1.794 53.867 52.037 0.059 0.000 0.623 300 A CB -0.581 18.462 19.000 0.072 0.000 0.818 300 A HN 0.654 nan 8.150 nan 0.000 0.443 301 Q N -0.715 119.131 119.800 0.076 0.000 2.119 301 Q HA -0.020 4.328 4.340 0.013 0.000 0.201 301 Q C 2.372 178.439 176.000 0.113 0.000 0.972 301 Q CA 1.361 57.215 55.803 0.086 0.000 0.847 301 Q CB -0.372 28.418 28.738 0.088 0.000 0.903 301 Q HN 0.680 nan 8.270 nan 0.000 0.433 302 A N 0.661 123.555 122.820 0.123 0.000 1.969 302 A HA -0.129 4.199 4.320 0.013 0.000 0.218 302 A C 2.016 179.768 177.584 0.281 0.000 1.169 302 A CA 0.933 53.092 52.037 0.202 0.000 0.635 302 A CB -0.584 18.515 19.000 0.164 0.000 0.810 302 A HN 0.297 nan 8.150 nan 0.000 0.445 303 L N -0.896 120.381 121.223 0.091 0.000 2.131 303 L HA -0.183 4.165 4.340 0.013 0.000 0.210 303 L C 2.772 179.517 176.870 -0.209 0.000 1.092 303 L CA 1.022 55.867 54.840 0.008 0.000 0.759 303 L CB -0.330 41.722 42.059 -0.012 0.000 0.903 303 L HN 0.429 nan 8.230 nan 0.000 0.435 304 A N -2.253 120.440 122.820 -0.211 0.000 2.208 304 A HA -0.068 4.260 4.320 0.013 0.000 0.209 304 A C 1.026 178.616 177.584 0.011 0.000 1.161 304 A CA -0.040 51.824 52.037 -0.288 0.000 0.782 304 A CB -0.628 18.330 19.000 -0.069 0.000 0.816 304 A HN 0.328 nan 8.150 nan 0.000 0.477 305 H N -0.059 119.058 119.070 0.079 0.000 2.790 305 H HA 0.286 4.850 4.556 0.013 0.000 0.358 305 H C 1.467 176.845 175.328 0.084 0.000 1.103 305 H CA 0.455 56.559 56.048 0.094 0.000 1.426 305 H CB 1.135 30.968 29.762 0.117 0.000 1.424 305 H HN 0.155 nan 8.280 nan 0.000 0.599 306 A N 5.036 127.701 122.820 -0.258 0.000 2.032 306 A HA -0.266 4.062 4.320 0.013 0.000 0.221 306 A C 2.005 179.639 177.584 0.082 0.000 1.165 306 A CA 1.417 53.407 52.037 -0.078 0.000 0.645 306 A CB -0.941 17.956 19.000 -0.172 0.000 0.807 306 A HN 0.853 nan 8.150 nan 0.000 0.453 307 Y N -0.436 119.900 120.300 0.059 0.000 2.241 307 Y HA -0.192 4.366 4.550 0.013 0.000 0.286 307 Y C 0.894 176.615 175.900 -0.299 0.000 1.166 307 Y CA 1.388 59.356 58.100 -0.220 0.000 1.203 307 Y CB -0.326 37.822 38.460 -0.521 0.000 0.977 307 Y HN 0.316 nan 8.280 nan 0.000 0.529 308 F N -0.974 119.077 119.950 0.168 0.000 2.668 308 F HA 0.405 4.940 4.527 0.014 0.000 0.297 308 F C 1.896 177.739 175.800 0.070 0.000 1.124 308 F CA 0.024 58.086 58.000 0.103 0.000 1.353 308 F CB -0.977 38.174 39.000 0.251 0.000 0.992 308 F HN 0.048 nan 8.300 nan 0.000 0.524 309 A N 0.861 123.759 122.820 0.129 0.000 1.927 309 A HA -0.308 4.020 4.320 0.013 0.000 0.220 309 A C 2.298 179.868 177.584 -0.022 0.000 1.185 309 A CA 2.336 54.417 52.037 0.074 0.000 0.639 309 A CB -0.741 18.267 19.000 0.012 0.000 0.820 309 A HN 0.598 nan 8.150 nan 0.000 0.451 310 Q N -2.765 116.939 119.800 -0.161 0.000 2.436 310 Q HA -0.054 4.294 4.340 0.013 0.000 0.209 310 Q C 1.340 176.999 176.000 -0.568 0.000 0.965 310 Q CA 1.543 57.114 55.803 -0.386 0.000 0.910 310 Q CB -0.351 28.066 28.738 -0.535 0.000 0.980 310 Q HN 0.782 nan 8.270 nan 0.000 0.491 311 Y N -0.951 119.244 120.300 -0.176 0.000 2.535 311 Y HA 0.174 4.731 4.550 0.012 0.000 0.264 311 Y C 0.555 176.196 175.900 -0.433 0.000 1.087 311 Y CA -0.676 57.163 58.100 -0.435 0.000 1.285 311 Y CB 0.337 38.283 38.460 -0.856 0.000 1.200 311 Y HN 0.205 nan 8.280 nan 0.000 0.514 312 H N 1.894 120.896 119.070 -0.113 0.000 3.004 312 H HA 0.178 4.743 4.556 0.014 0.000 0.316 312 H C -1.043 174.341 175.328 0.093 0.000 1.014 312 H CA -0.001 56.109 56.048 0.102 0.000 1.454 312 H CB 0.294 30.181 29.762 0.207 0.000 1.472 312 H HN 0.073 nan 8.280 nan 0.000 0.571 313 D N 5.946 126.231 120.400 -0.192 0.000 2.478 313 D HA 0.197 4.845 4.640 0.013 0.000 0.240 313 D C -2.281 173.905 176.300 -0.191 0.000 1.364 313 D CA -2.103 51.754 54.000 -0.240 0.000 0.987 313 D CB 1.731 42.505 40.800 -0.042 0.000 1.328 313 D HN 0.308 nan 8.370 nan 0.000 0.584 314 P HA -0.001 nan 4.420 nan 0.000 0.222 314 P C 0.402 177.715 177.300 0.022 0.000 1.147 314 P CA 0.728 63.805 63.100 -0.038 0.000 0.790 314 P CB 0.423 32.115 31.700 -0.014 0.000 0.780 315 D N -1.440 118.958 120.400 -0.004 0.000 2.339 315 D HA -0.028 4.620 4.640 0.013 0.000 0.217 315 D C 0.427 176.745 176.300 0.030 0.000 1.050 315 D CA 0.728 54.739 54.000 0.017 0.000 0.856 315 D CB 0.022 40.824 40.800 0.004 0.000 0.922 315 D HN 0.153 nan 8.370 nan 0.000 0.518 316 D N 0.487 120.914 120.400 0.045 0.000 2.720 316 D HA 0.069 4.717 4.640 0.013 0.000 0.285 316 D C -0.610 175.747 176.300 0.096 0.000 1.359 316 D CA -0.074 53.961 54.000 0.058 0.000 0.818 316 D CB 0.181 41.017 40.800 0.061 0.000 1.108 316 D HN -0.079 nan 8.370 nan 0.000 0.474 317 E N 1.475 121.742 120.200 0.112 0.000 3.374 317 E HA 0.231 4.589 4.350 0.013 0.000 0.223 317 E C -2.384 174.310 176.600 0.156 0.000 1.210 317 E CA -1.580 54.906 56.400 0.144 0.000 0.987 317 E CB 1.501 31.302 29.700 0.169 0.000 1.322 317 E HN 0.208 nan 8.360 nan 0.000 0.404 318 P HA 0.040 nan 4.420 nan 0.000 0.274 318 P C -0.000 177.481 177.300 0.302 0.000 1.237 318 P CA -0.342 62.883 63.100 0.208 0.000 0.793 318 P CB 1.017 32.826 31.700 0.183 0.000 0.977 319 V N -1.894 118.150 119.914 0.218 0.000 3.093 319 V HA 0.868 4.996 4.120 0.013 0.000 0.320 319 V C -0.011 176.108 176.094 0.042 0.000 1.093 319 V CA -1.286 61.083 62.300 0.115 0.000 1.016 319 V CB 0.872 32.721 31.823 0.042 0.000 1.096 319 V HN 0.716 nan 8.190 nan 0.000 0.452 320 A N 0.841 123.463 122.820 -0.329 0.000 2.293 320 A HA 0.587 4.915 4.320 0.013 0.000 0.302 320 A C -0.118 177.423 177.584 -0.072 0.000 1.119 320 A CA -0.526 51.230 52.037 -0.468 0.000 0.823 320 A CB 0.026 18.483 19.000 -0.904 0.000 1.097 320 A HN 0.960 nan 8.150 nan 0.000 0.491 321 D N 1.506 121.917 120.400 0.018 0.000 2.400 321 D HA 0.275 4.923 4.640 0.013 0.000 0.238 321 D C -2.258 174.203 176.300 0.269 0.000 1.157 321 D CA -0.485 53.588 54.000 0.122 0.000 0.889 321 D CB -0.086 40.771 40.800 0.095 0.000 1.199 321 D HN 0.208 nan 8.370 nan 0.000 0.436 322 P HA -0.062 nan 4.420 nan 0.000 0.263 322 P C -0.816 176.600 177.300 0.194 0.000 1.175 322 P CA 0.373 63.569 63.100 0.159 0.000 0.761 322 P CB 0.041 31.804 31.700 0.105 0.000 0.794 323 Y N 3.124 123.354 120.300 -0.117 0.000 2.388 323 Y HA 0.270 4.827 4.550 0.012 0.000 0.328 323 Y C -0.268 175.564 175.900 -0.112 0.000 0.963 323 Y CA -1.160 56.731 58.100 -0.348 0.000 1.240 323 Y CB 0.631 38.722 38.460 -0.615 0.000 1.118 323 Y HN 0.242 nan 8.280 nan 0.000 0.484 324 D N 5.712 125.866 120.400 -0.411 0.000 2.344 324 D HA 0.036 4.685 4.640 0.013 0.000 0.253 324 D C -0.125 175.895 176.300 -0.466 0.000 1.255 324 D CA 0.177 53.996 54.000 -0.302 0.000 0.894 324 D CB 0.732 41.471 40.800 -0.100 0.000 1.067 324 D HN 0.842 nan 8.370 nan 0.000 0.492 325 Q N 1.502 121.072 119.800 -0.383 0.000 2.182 325 Q HA 0.121 4.469 4.340 0.013 0.000 0.270 325 Q C 0.843 176.693 176.000 -0.250 0.000 0.861 325 Q CA -0.432 55.181 55.803 -0.318 0.000 1.098 325 Q CB 0.204 28.736 28.738 -0.344 0.000 1.188 325 Q HN 0.276 nan 8.270 nan 0.000 0.464 326 S N 0.630 116.293 115.700 -0.062 0.000 2.440 326 S HA -0.222 4.256 4.470 0.013 0.000 0.238 326 S C 1.625 176.253 174.600 0.046 0.000 1.010 326 S CA 0.960 59.152 58.200 -0.014 0.000 0.972 326 S CB -0.906 62.314 63.200 0.032 0.000 0.774 326 S HN 0.668 nan 8.310 nan 0.000 0.501 327 F N 2.204 122.232 119.950 0.131 0.000 2.269 327 F HA 0.105 4.639 4.527 0.012 0.000 0.301 327 F C 2.042 178.034 175.800 0.321 0.000 1.082 327 F CA 1.049 59.226 58.000 0.296 0.000 1.360 327 F CB -0.632 38.678 39.000 0.516 0.000 1.041 327 F HN 0.059 nan 8.300 nan 0.000 0.512 328 E N 1.057 120.855 120.200 -0.670 0.000 2.153 328 E HA -0.147 4.211 4.350 0.013 0.000 0.194 328 E C 2.111 178.646 176.600 -0.108 0.000 0.988 328 E CA 1.482 57.591 56.400 -0.484 0.000 0.811 328 E CB -0.447 28.933 29.700 -0.533 0.000 0.746 328 E HN 0.628 nan 8.360 nan 0.000 0.466 329 S N -0.063 115.606 115.700 -0.051 0.000 2.597 329 S HA 0.167 4.645 4.470 0.013 0.000 0.224 329 S C 0.766 175.409 174.600 0.072 0.000 0.955 329 S CA -0.389 57.815 58.200 0.008 0.000 0.933 329 S CB 0.304 63.494 63.200 -0.018 0.000 0.788 329 S HN -0.020 nan 8.310 nan 0.000 0.488 330 R N 1.412 122.009 120.500 0.162 0.000 2.407 330 R HA 0.349 4.697 4.340 0.013 0.000 0.303 330 R C -1.523 174.934 176.300 0.260 0.000 0.981 330 R CA -0.461 55.743 56.100 0.175 0.000 0.905 330 R CB 0.573 30.977 30.300 0.174 0.000 1.099 330 R HN 0.147 nan 8.270 nan 0.000 0.459 331 D N 4.912 125.391 120.400 0.132 0.000 2.280 331 D HA 0.362 5.010 4.640 0.013 0.000 0.236 331 D C -0.382 175.916 176.300 -0.004 0.000 1.082 331 D CA -0.094 53.994 54.000 0.146 0.000 0.834 331 D CB 1.395 42.248 40.800 0.089 0.000 1.100 331 D HN 0.337 nan 8.370 nan 0.000 0.486 332 L N 1.144 122.349 121.223 -0.029 0.000 2.359 332 L HA 0.488 4.836 4.340 0.013 0.000 0.256 332 L C -0.045 176.737 176.870 -0.147 0.000 1.026 332 L CA -1.047 53.577 54.840 -0.360 0.000 0.828 332 L CB 1.743 43.123 42.059 -1.132 0.000 1.406 332 L HN 0.050 nan 8.230 nan 0.000 0.413 333 L N 0.832 121.951 121.223 -0.172 0.000 2.468 333 L HA 0.285 4.633 4.340 0.013 0.000 0.254 333 L C 1.302 178.202 176.870 0.049 0.000 1.171 333 L CA -0.282 54.541 54.840 -0.028 0.000 0.809 333 L CB 0.697 42.724 42.059 -0.054 0.000 1.155 333 L HN 0.567 nan 8.230 nan 0.000 0.473 334 I N 0.296 120.938 120.570 0.120 0.000 2.127 334 I HA -0.289 3.889 4.170 0.013 0.000 0.241 334 I C 1.728 177.896 176.117 0.084 0.000 1.075 334 I CA 1.406 62.812 61.300 0.177 0.000 1.334 334 I CB -0.213 37.860 38.000 0.122 0.000 1.040 334 I HN 0.729 nan 8.210 nan 0.000 0.405 335 D N 0.532 120.925 120.400 -0.012 0.000 2.218 335 D HA -0.167 4.481 4.640 0.013 0.000 0.204 335 D C 2.098 178.340 176.300 -0.096 0.000 0.976 335 D CA 1.077 55.033 54.000 -0.074 0.000 0.853 335 D CB -0.129 40.625 40.800 -0.077 0.000 0.939 335 D HN 0.452 nan 8.370 nan 0.000 0.481 336 E N -0.619 119.503 120.200 -0.130 0.000 2.046 336 E HA -0.115 4.243 4.350 0.013 0.000 0.190 336 E C 2.110 178.568 176.600 -0.237 0.000 0.982 336 E CA 0.585 56.844 56.400 -0.234 0.000 0.800 336 E CB -0.154 29.329 29.700 -0.362 0.000 0.756 336 E HN 0.394 nan 8.360 nan 0.000 0.449 337 W N 1.630 122.873 121.300 -0.095 0.000 2.338 337 W HA -0.174 4.493 4.660 0.012 0.000 0.304 337 W C 2.470 178.968 176.519 -0.035 0.000 1.212 337 W CA 0.827 58.110 57.345 -0.103 0.000 1.264 337 W CB 0.012 29.486 29.460 0.022 0.000 1.142 337 W HN 0.021 nan 8.180 nan 0.000 0.512 338 K N 0.185 120.656 120.400 0.119 0.000 2.057 338 K HA -0.213 4.115 4.320 0.013 0.000 0.207 338 K C 2.338 178.947 176.600 0.015 0.000 1.049 338 K CA 1.749 57.904 56.287 -0.221 0.000 0.931 338 K CB -0.489 31.645 32.500 -0.610 0.000 0.714 338 K HN -0.014 nan 8.250 nan 0.000 0.440 339 S N 0.516 116.208 115.700 -0.012 0.000 2.368 339 S HA -0.069 4.409 4.470 0.013 0.000 0.224 339 S C 1.928 176.574 174.600 0.076 0.000 1.029 339 S CA 0.962 59.175 58.200 0.022 0.000 0.988 339 S CB -0.249 62.925 63.200 -0.044 0.000 0.838 339 S HN 0.352 nan 8.310 nan 0.000 0.462 340 L N 0.780 122.008 121.223 0.009 0.000 2.042 340 L HA -0.120 4.228 4.340 0.013 0.000 0.210 340 L C 2.792 179.816 176.870 0.258 0.000 1.076 340 L CA 1.725 56.567 54.840 0.003 0.000 0.749 340 L CB -1.205 40.616 42.059 -0.397 0.000 0.893 340 L HN 0.355 nan 8.230 nan 0.000 0.432 341 T N -1.358 113.429 114.554 0.387 0.000 2.708 341 T HA -0.280 4.078 4.350 0.013 0.000 0.266 341 T C 1.693 176.594 174.700 0.336 0.000 1.037 341 T CA 1.571 63.994 62.100 0.538 0.000 1.146 341 T CB -0.455 68.859 68.868 0.743 0.000 0.865 341 T HN 0.324 nan 8.240 nan 0.000 0.435 342 Y N 2.071 122.403 120.300 0.053 0.000 2.128 342 Y HA -0.229 4.329 4.550 0.014 0.000 0.284 342 Y C 2.219 178.020 175.900 -0.166 0.000 1.154 342 Y CA 1.537 59.404 58.100 -0.387 0.000 1.149 342 Y CB -0.245 37.891 38.460 -0.541 0.000 0.976 342 Y HN 0.133 nan 8.280 nan 0.000 0.505 343 D N 0.134 120.529 120.400 -0.008 0.000 2.116 343 D HA -0.198 4.450 4.640 0.013 0.000 0.193 343 D C 2.005 178.289 176.300 -0.026 0.000 0.998 343 D CA 1.675 55.656 54.000 -0.032 0.000 0.836 343 D CB -0.224 40.611 40.800 0.058 0.000 0.951 343 D HN 0.489 nan 8.370 nan 0.000 0.449 344 E N 0.263 120.502 120.200 0.065 0.000 2.106 344 E HA -0.075 4.283 4.350 0.013 0.000 0.192 344 E C 2.463 179.098 176.600 0.059 0.000 0.984 344 E CA 0.214 56.670 56.400 0.093 0.000 0.806 344 E CB -0.164 29.619 29.700 0.138 0.000 0.750 344 E HN 0.173 nan 8.360 nan 0.000 0.458 345 V N 1.951 121.852 119.914 -0.021 0.000 2.295 345 V HA -0.246 3.882 4.120 0.013 0.000 0.246 345 V C 2.378 178.427 176.094 -0.074 0.000 1.049 345 V CA 1.274 63.540 62.300 -0.057 0.000 1.024 345 V CB -0.382 31.358 31.823 -0.138 0.000 0.648 345 V HN 0.204 nan 8.190 nan 0.000 0.447 346 I N 1.244 121.662 120.570 -0.254 0.000 2.286 346 I HA -0.152 4.026 4.170 0.013 0.000 0.248 346 I C 2.507 178.596 176.117 -0.047 0.000 1.115 346 I CA 2.227 63.392 61.300 -0.225 0.000 1.392 346 I CB -1.347 36.411 38.000 -0.402 0.000 1.065 346 I HN 0.548 nan 8.210 nan 0.000 0.418 347 S N -0.272 115.426 115.700 -0.004 0.000 2.603 347 S HA -0.022 4.456 4.470 0.013 0.000 0.220 347 S C 0.810 175.459 174.600 0.080 0.000 0.967 347 S CA -0.456 57.764 58.200 0.033 0.000 0.920 347 S CB -0.987 62.233 63.200 0.033 0.000 0.773 347 S HN 0.244 nan 8.310 nan 0.000 0.529 348 F N 2.838 122.786 119.950 -0.003 0.000 2.608 348 F HA 0.345 4.881 4.527 0.015 0.000 0.380 348 F C -0.379 175.436 175.800 0.026 0.000 1.083 348 F CA -0.083 57.931 58.000 0.022 0.000 1.266 348 F CB 0.575 39.597 39.000 0.037 0.000 1.076 348 F HN -0.079 nan 8.300 nan 0.000 0.574 349 V N 8.301 127.701 119.914 -0.857 0.000 2.409 349 V HA 0.323 4.451 4.120 0.013 0.000 0.291 349 V C -1.920 173.525 176.094 -1.083 0.000 1.020 349 V CA -1.765 60.129 62.300 -0.677 0.000 0.848 349 V CB 1.336 32.961 31.823 -0.330 0.000 0.990 349 V HN 0.669 nan 8.190 nan 0.000 0.430 350 P HA 0.210 nan 4.420 nan 0.000 0.267 350 P C -2.539 174.661 177.300 -0.166 0.000 1.200 350 P CA -0.894 62.057 63.100 -0.248 0.000 0.772 350 P CB -0.131 31.596 31.700 0.044 0.000 0.855 351 P HA 0.304 nan 4.420 nan 0.000 0.274 351 P C -2.414 174.884 177.300 -0.003 0.000 1.237 351 P CA -1.197 61.895 63.100 -0.014 0.000 0.793 351 P CB -0.803 30.927 31.700 0.050 0.000 0.977 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 352 P CB 0.000 31.694 31.700 -0.010 0.000 0.726