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 3hae_1_I DATA FIRST_RESID 1 DATA SEQUENCE EVQLLESGGG LVQPGGSLRL ScAASGFTFS AYGMGWVRQA PGKGLEWVSS DATA SEQUENCE IGSSGGGTAY ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYcAGEL DATA SEQUENCE LPYYGMDVWG QGTTVTVSSA STKGPSVFPL APSSKSTSGG TAALGcLVKD DATA SEQUENCE YFPEPVTVSW NSGALTSGVH TFPAVLQSSG LYSLSSVVTV PSSSLGTQTY DATA SEQUENCE IcNVNHKPSN TKVDKKVEPK 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.638 176.600 0.063 0.000 1.382 1 E CA 0.000 56.425 56.400 0.042 0.000 0.976 1 E CB 0.000 29.720 29.700 0.034 0.000 0.812 2 V N 2.628 122.595 119.914 0.089 0.000 2.415 2 V HA 0.107 4.227 4.120 0.000 0.000 0.267 2 V C -0.270 175.899 176.094 0.126 0.000 1.042 2 V CA 0.512 62.901 62.300 0.149 0.000 1.000 2 V CB 0.854 32.745 31.823 0.114 0.000 1.015 2 V HN 0.564 nan 8.190 nan 0.000 0.478 3 Q N 4.695 124.573 119.800 0.130 0.000 2.333 3 Q HA 0.711 5.051 4.340 0.000 0.000 0.267 3 Q C -1.290 174.776 176.000 0.110 0.000 1.012 3 Q CA -0.326 55.529 55.803 0.087 0.000 0.824 3 Q CB 1.862 30.618 28.738 0.031 0.000 1.290 3 Q HN 0.692 nan 8.270 nan 0.000 0.449 4 L N 3.167 124.449 121.223 0.097 0.000 2.370 4 L HA 0.628 4.968 4.340 0.000 0.000 0.266 4 L C -1.284 175.613 176.870 0.045 0.000 1.002 4 L CA -1.129 53.750 54.840 0.066 0.000 0.818 4 L CB 1.850 43.952 42.059 0.072 0.000 1.325 4 L HN 0.459 nan 8.230 nan 0.000 0.418 5 L N 2.445 123.679 121.223 0.018 0.000 2.490 5 L HA 0.347 4.687 4.340 0.000 0.000 0.261 5 L C -0.574 176.320 176.870 0.041 0.000 1.232 5 L CA -0.280 54.575 54.840 0.025 0.000 0.892 5 L CB 1.104 43.161 42.059 -0.004 0.000 1.085 5 L HN 0.483 nan 8.230 nan 0.000 0.491 6 E N 0.936 121.188 120.200 0.087 0.000 2.415 6 E HA 0.543 4.893 4.350 0.000 0.000 0.262 6 E C -0.102 176.554 176.600 0.093 0.000 1.038 6 E CA 0.357 56.850 56.400 0.155 0.000 0.921 6 E CB 0.862 30.689 29.700 0.213 0.000 0.950 6 E HN 0.395 nan 8.360 nan 0.000 0.438 7 S N 0.745 116.500 115.700 0.091 0.000 2.547 7 S HA 0.567 5.037 4.470 0.000 0.000 0.270 7 S C 0.143 174.741 174.600 -0.005 0.000 1.150 7 S CA -0.027 58.189 58.200 0.027 0.000 0.850 7 S CB 1.260 64.470 63.200 0.017 0.000 1.118 7 S HN 0.994 nan 8.310 nan 0.000 0.461 8 G N 1.468 110.246 108.800 -0.037 0.000 2.143 8 G HA2 -0.123 3.837 3.960 0.000 0.000 0.249 8 G HA3 -0.123 3.837 3.960 0.000 0.000 0.249 8 G C 0.824 175.656 174.900 -0.112 0.000 0.981 8 G CA 0.433 45.491 45.100 -0.070 0.000 0.665 8 G HN 1.325 nan 8.290 nan 0.000 0.528 9 G N -0.825 107.917 108.800 -0.097 0.000 2.529 9 G HA2 0.741 4.701 3.960 0.000 0.000 0.277 9 G HA3 0.741 4.701 3.960 0.000 0.000 0.277 9 G C 0.942 175.774 174.900 -0.114 0.000 1.383 9 G CA 1.272 46.301 45.100 -0.118 0.000 1.050 9 G HN 1.951 nan 8.290 nan 0.000 0.526 10 G N -2.138 106.599 108.800 -0.106 0.000 2.260 10 G HA2 0.389 4.349 3.960 0.000 0.000 0.250 10 G HA3 0.389 4.349 3.960 0.000 0.000 0.250 10 G C -1.667 173.178 174.900 -0.092 0.000 1.340 10 G CA -0.100 44.936 45.100 -0.106 0.000 1.056 10 G HN 1.363 nan 8.290 nan 0.000 0.471 11 L N 0.389 121.562 121.223 -0.083 0.000 2.322 11 L HA 0.913 5.254 4.340 0.000 0.000 0.281 11 L C -0.188 176.662 176.870 -0.033 0.000 1.014 11 L CA -0.840 53.969 54.840 -0.052 0.000 0.815 11 L CB 1.449 43.483 42.059 -0.042 0.000 1.247 11 L HN 1.394 nan 8.230 nan 0.000 0.421 12 V N 4.804 124.710 119.914 -0.013 0.000 3.012 12 V HA 0.481 4.601 4.120 0.000 0.000 0.307 12 V C -0.793 175.313 176.094 0.019 0.000 1.166 12 V CA -0.575 61.718 62.300 -0.011 0.000 0.974 12 V CB 2.457 34.253 31.823 -0.044 0.000 1.040 12 V HN 0.894 nan 8.190 nan 0.000 0.428 13 Q N 4.751 124.563 119.800 0.020 0.000 2.373 13 Q HA 0.345 4.686 4.340 0.000 0.000 0.255 13 Q C -2.442 173.574 176.000 0.026 0.000 0.980 13 Q CA -1.452 54.370 55.803 0.031 0.000 0.882 13 Q CB 0.757 29.510 28.738 0.025 0.000 1.249 13 Q HN 0.527 nan 8.270 nan 0.000 0.438 14 P HA -0.073 nan 4.420 nan 0.000 0.260 14 P C 0.356 177.671 177.300 0.024 0.000 1.185 14 P CA 1.235 64.356 63.100 0.035 0.000 0.763 14 P CB 0.345 32.068 31.700 0.039 0.000 0.776 15 G N 2.144 110.957 108.800 0.022 0.000 2.238 15 G HA2 -0.132 3.828 3.960 0.000 0.000 0.217 15 G HA3 -0.132 3.828 3.960 0.000 0.000 0.217 15 G C 0.609 175.509 174.900 0.000 0.000 0.996 15 G CA -0.235 44.873 45.100 0.013 0.000 0.632 15 G HN 0.848 nan 8.290 nan 0.000 0.503 16 G N -0.169 108.627 108.800 -0.007 0.000 2.563 16 G HA2 0.612 4.572 3.960 0.000 0.000 0.283 16 G HA3 0.612 4.572 3.960 0.000 0.000 0.283 16 G C -0.014 174.853 174.900 -0.055 0.000 1.309 16 G CA 0.718 45.801 45.100 -0.028 0.000 1.022 16 G HN 1.052 nan 8.290 nan 0.000 0.501 17 S N -1.090 114.563 115.700 -0.079 0.000 2.542 17 S HA 0.714 5.184 4.470 0.000 0.000 0.293 17 S C -1.305 173.203 174.600 -0.154 0.000 1.089 17 S CA -0.565 57.559 58.200 -0.126 0.000 0.961 17 S CB 1.844 64.976 63.200 -0.114 0.000 1.062 17 S HN 0.331 nan 8.310 nan 0.000 0.483 18 L N 1.681 122.767 121.223 -0.228 0.000 2.422 18 L HA 0.546 4.886 4.340 0.000 0.000 0.264 18 L C -0.174 176.525 176.870 -0.285 0.000 0.984 18 L CA -0.484 54.210 54.840 -0.243 0.000 0.819 18 L CB 1.811 43.699 42.059 -0.284 0.000 1.330 18 L HN 0.723 nan 8.230 nan 0.000 0.410 19 R N 2.740 123.115 120.500 -0.209 0.000 3.070 19 R HA 0.464 4.805 4.340 0.000 0.000 0.252 19 R C -0.599 175.606 176.300 -0.159 0.000 1.370 19 R CA -0.409 55.588 56.100 -0.172 0.000 1.482 19 R CB 0.089 30.336 30.300 -0.089 0.000 1.220 19 R HN 0.548 nan 8.270 nan 0.000 0.622 20 L N 1.457 122.486 121.223 -0.323 0.000 2.543 20 L HA -0.000 4.340 4.340 0.000 0.000 0.285 20 L C 0.326 177.146 176.870 -0.084 0.000 1.236 20 L CA 0.895 55.526 54.840 -0.348 0.000 0.871 20 L CB 0.983 42.541 42.059 -0.835 0.000 1.121 20 L HN 0.513 nan 8.230 nan 0.000 0.501 21 S N 2.751 118.505 115.700 0.090 0.000 2.619 21 S HA 0.376 4.847 4.470 0.000 0.000 0.280 21 S C -0.996 173.710 174.600 0.178 0.000 1.150 21 S CA -0.688 57.598 58.200 0.142 0.000 0.978 21 S CB 1.412 64.665 63.200 0.087 0.000 1.041 21 S HN 0.734 nan 8.310 nan 0.000 0.485 22 c N 4.742 123.401 118.600 0.098 0.000 2.455 22 c HA 0.937 5.507 4.570 0.000 0.000 0.320 22 c C -0.070 173.928 174.090 -0.153 0.000 1.226 22 c CA -0.092 56.236 56.329 -0.001 0.000 1.569 22 c CB 0.150 42.583 42.510 -0.128 0.000 2.200 22 c HN 1.110 nan 8.230 nan 0.000 0.491 23 A N 4.256 126.995 122.820 -0.134 0.000 2.332 23 A HA 0.853 5.173 4.320 0.000 0.000 0.300 23 A C -0.287 177.178 177.584 -0.199 0.000 1.153 23 A CA -0.020 51.892 52.037 -0.207 0.000 0.764 23 A CB 0.871 19.780 19.000 -0.151 0.000 1.174 23 A HN 1.817 nan 8.150 nan 0.000 0.467 24 A N 1.979 124.596 122.820 -0.339 0.000 2.325 24 A HA 0.939 5.259 4.320 0.000 0.000 0.333 24 A C 0.156 177.534 177.584 -0.343 0.000 1.155 24 A CA 0.093 51.954 52.037 -0.293 0.000 0.814 24 A CB 0.937 19.758 19.000 -0.299 0.000 1.206 24 A HN 2.250 nan 8.150 nan 0.000 0.482 25 S N 0.133 115.674 115.700 -0.265 0.000 2.547 25 S HA 0.830 5.300 4.470 0.000 0.000 0.270 25 S C 0.148 174.659 174.600 -0.148 0.000 1.150 25 S CA 0.482 58.541 58.200 -0.235 0.000 0.850 25 S CB 1.024 64.142 63.200 -0.137 0.000 1.118 25 S HN 2.758 nan 8.310 nan 0.000 0.461 26 G N 2.045 110.766 108.800 -0.131 0.000 2.955 26 G HA2 0.027 3.987 3.960 0.000 0.000 0.230 26 G HA3 0.027 3.987 3.960 0.000 0.000 0.230 26 G C -0.092 174.795 174.900 -0.022 0.000 1.587 26 G CA 0.044 45.145 45.100 0.002 0.000 1.216 26 G HN 1.925 nan 8.290 nan 0.000 0.527 27 F N 1.875 121.763 119.950 -0.103 0.000 2.579 27 F HA 0.561 5.088 4.527 0.000 0.000 0.311 27 F C 0.963 176.706 175.800 -0.096 0.000 1.272 27 F CA 0.238 58.162 58.000 -0.126 0.000 1.335 27 F CB -0.729 38.079 39.000 -0.320 0.000 1.191 27 F HN 0.395 nan 8.300 nan 0.000 0.575 28 T N 2.421 117.003 114.554 0.047 0.000 2.992 28 T HA 0.114 4.464 4.350 0.000 0.000 0.299 28 T C 0.685 175.400 174.700 0.025 0.000 1.027 28 T CA -0.228 61.877 62.100 0.008 0.000 1.001 28 T CB -0.495 68.442 68.868 0.115 0.000 1.005 28 T HN 0.578 nan 8.240 nan 0.000 0.599 29 F N 3.341 123.060 119.950 -0.386 0.000 2.045 29 F HA -0.281 4.246 4.527 0.000 0.000 0.297 29 F C 2.585 178.396 175.800 0.018 0.000 1.114 29 F CA 2.136 59.973 58.000 -0.271 0.000 1.207 29 F CB -0.804 38.008 39.000 -0.313 0.000 0.964 29 F HN 0.552 nan 8.300 nan 0.000 0.486 30 S N -0.229 115.521 115.700 0.083 0.000 2.472 30 S HA -0.407 4.064 4.470 0.000 0.000 0.292 30 S C 1.602 176.203 174.600 0.003 0.000 1.175 30 S CA 1.695 59.916 58.200 0.035 0.000 1.249 30 S CB -1.348 61.884 63.200 0.053 0.000 1.208 30 S HN 0.708 nan 8.310 nan 0.000 0.442 31 A N -0.551 122.316 122.820 0.079 0.000 2.847 31 A HA 0.447 4.767 4.320 0.000 0.000 0.194 31 A C 0.102 177.708 177.584 0.036 0.000 1.893 31 A CA 0.453 52.513 52.037 0.038 0.000 0.983 31 A CB -0.846 18.189 19.000 0.058 0.000 1.762 31 A HN 0.669 nan 8.150 nan 0.000 0.802 32 Y N -2.774 117.445 120.300 -0.135 0.000 2.600 32 Y HA -0.038 4.512 4.550 0.000 0.000 0.035 32 Y C 0.810 176.569 175.900 -0.235 0.000 1.792 32 Y CA 0.630 58.628 58.100 -0.170 0.000 1.349 32 Y CB -0.900 37.522 38.460 -0.063 0.000 1.999 32 Y HN 0.963 nan 8.280 nan 0.000 0.269 33 G N 5.957 114.673 108.800 -0.139 0.000 2.571 33 G HA2 0.521 4.481 3.960 0.000 0.000 0.327 33 G HA3 0.521 4.481 3.960 0.000 0.000 0.327 33 G C 0.126 174.970 174.900 -0.094 0.000 1.008 33 G CA -0.814 44.208 45.100 -0.130 0.000 1.136 33 G HN 0.340 nan 8.290 nan 0.000 0.444 34 M N 1.307 120.830 119.600 -0.129 0.000 2.198 34 M HA 0.539 5.019 4.480 0.000 0.000 0.315 34 M C 0.810 177.028 176.300 -0.137 0.000 1.134 34 M CA -0.172 55.040 55.300 -0.147 0.000 1.171 34 M CB 0.799 33.299 32.600 -0.167 0.000 1.413 34 M HN 0.534 nan 8.290 nan 0.000 0.467 35 G N 0.224 108.869 108.800 -0.258 0.000 2.559 35 G HA2 0.559 4.519 3.960 0.000 0.000 0.291 35 G HA3 0.559 4.519 3.960 0.000 0.000 0.291 35 G C -2.657 172.013 174.900 -0.383 0.000 1.424 35 G CA -0.847 44.144 45.100 -0.183 0.000 0.786 35 G HN 0.647 nan 8.290 nan 0.000 0.485 36 W N -0.145 121.131 121.300 -0.039 0.000 2.702 36 W HA 0.658 5.318 4.660 0.000 0.000 0.331 36 W C -0.432 176.084 176.519 -0.005 0.000 1.049 36 W CA -0.775 56.589 57.345 0.031 0.000 1.230 36 W CB 2.608 32.138 29.460 0.116 0.000 1.408 36 W HN 0.314 nan 8.180 nan 0.000 0.492 37 V N 3.898 124.009 119.914 0.327 0.000 2.709 37 V HA 0.604 4.725 4.120 0.000 0.000 0.308 37 V C -0.176 176.103 176.094 0.308 0.000 1.062 37 V CA -1.223 61.257 62.300 0.300 0.000 0.901 37 V CB 1.804 33.833 31.823 0.343 0.000 1.003 37 V HN 0.616 nan 8.190 nan 0.000 0.425 38 R N 3.496 124.056 120.500 0.101 0.000 2.892 38 R HA 0.848 5.189 4.340 0.000 0.000 0.265 38 R C -1.067 175.233 176.300 -0.000 0.000 1.025 38 R CA -0.893 55.099 56.100 -0.180 0.000 0.982 38 R CB 2.273 32.131 30.300 -0.736 0.000 1.185 38 R HN 0.628 nan 8.270 nan 0.000 0.484 39 Q N 1.550 121.332 119.800 -0.030 0.000 2.406 39 Q HA 0.401 4.741 4.340 0.000 0.000 0.244 39 Q C -1.656 174.368 176.000 0.039 0.000 0.884 39 Q CA -0.479 55.369 55.803 0.075 0.000 0.813 39 Q CB 2.115 30.986 28.738 0.222 0.000 1.368 39 Q HN 0.872 nan 8.270 nan 0.000 0.439 40 A N 4.480 127.323 122.820 0.040 0.000 2.371 40 A HA 0.584 4.904 4.320 0.000 0.000 0.257 40 A C -2.318 175.306 177.584 0.067 0.000 1.089 40 A CA -1.133 50.937 52.037 0.055 0.000 0.794 40 A CB -0.074 18.962 19.000 0.061 0.000 1.029 40 A HN 0.549 nan 8.150 nan 0.000 0.488 41 P HA 0.216 nan 4.420 nan 0.000 0.260 41 P C 0.928 178.272 177.300 0.075 0.000 1.185 41 P CA 1.913 65.059 63.100 0.078 0.000 0.763 41 P CB 0.383 32.141 31.700 0.096 0.000 0.776 42 G N 1.627 110.467 108.800 0.068 0.000 2.159 42 G HA2 -0.214 3.747 3.960 0.000 0.000 0.256 42 G HA3 -0.214 3.747 3.960 0.000 0.000 0.256 42 G C 0.234 175.166 174.900 0.054 0.000 0.977 42 G CA -0.007 45.129 45.100 0.060 0.000 0.652 42 G HN 0.508 nan 8.290 nan 0.000 0.531 43 K N -0.085 120.349 120.400 0.057 0.000 2.346 43 K HA 0.697 5.018 4.320 0.000 0.000 0.238 43 K C 0.989 177.621 176.600 0.053 0.000 1.039 43 K CA -0.103 56.216 56.287 0.053 0.000 0.861 43 K CB 1.198 33.731 32.500 0.055 0.000 1.278 43 K HN 0.279 nan 8.250 nan 0.000 0.460 44 G N 0.187 109.018 108.800 0.051 0.000 2.535 44 G HA2 0.457 4.417 3.960 0.000 0.000 0.282 44 G HA3 0.457 4.417 3.960 0.000 0.000 0.282 44 G C -0.361 174.581 174.900 0.070 0.000 1.350 44 G CA -0.565 44.566 45.100 0.052 0.000 1.039 44 G HN 0.293 nan 8.290 nan 0.000 0.509 45 L N -1.020 120.251 121.223 0.080 0.000 2.344 45 L HA 0.438 4.778 4.340 0.000 0.000 0.272 45 L C 1.242 178.197 176.870 0.141 0.000 1.035 45 L CA -0.444 54.466 54.840 0.118 0.000 0.807 45 L CB 2.093 44.230 42.059 0.131 0.000 1.237 45 L HN 0.732 nan 8.230 nan 0.000 0.442 46 E N 1.031 121.331 120.200 0.166 0.000 2.192 46 E HA 0.003 4.353 4.350 0.000 0.000 0.196 46 E C -1.006 175.783 176.600 0.315 0.000 0.922 46 E CA -0.062 56.449 56.400 0.184 0.000 0.924 46 E CB 0.569 30.336 29.700 0.112 0.000 0.911 46 E HN 0.514 nan 8.360 nan 0.000 0.478 47 W N 0.008 121.384 121.300 0.127 0.000 3.089 47 W HA -0.233 4.427 4.660 0.000 0.000 0.456 47 W C -0.580 176.029 176.519 0.149 0.000 1.836 47 W CA -0.209 57.215 57.345 0.131 0.000 0.462 47 W CB -1.034 28.483 29.460 0.094 0.000 2.860 47 W HN -0.034 nan 8.180 nan 0.000 0.423 48 V N 3.240 122.869 119.914 -0.475 0.000 2.922 48 V HA 0.352 4.472 4.120 0.000 0.000 0.242 48 V C 1.233 176.861 176.094 -0.775 0.000 1.094 48 V CA 1.692 63.777 62.300 -0.357 0.000 1.106 48 V CB 0.392 32.266 31.823 0.086 0.000 0.799 48 V HN 1.069 nan 8.190 nan 0.000 0.474 49 S N -2.115 112.879 115.700 -1.176 0.000 2.690 49 S HA 0.511 4.981 4.470 0.000 0.000 0.264 49 S C -0.963 173.410 174.600 -0.377 0.000 1.040 49 S CA -0.356 57.109 58.200 -1.225 0.000 0.869 49 S CB 1.595 64.387 63.200 -0.681 0.000 1.132 49 S HN 0.088 nan 8.310 nan 0.000 0.474 50 S N -0.236 115.484 115.700 0.034 0.000 2.570 50 S HA 0.801 5.271 4.470 0.000 0.000 0.270 50 S C -1.859 172.778 174.600 0.062 0.000 1.149 50 S CA -0.625 57.692 58.200 0.195 0.000 0.837 50 S CB 1.501 64.981 63.200 0.466 0.000 1.124 50 S HN 1.190 nan 8.310 nan 0.000 0.465 51 I N 1.880 122.468 120.570 0.031 0.000 2.529 51 I HA 0.604 4.774 4.170 0.000 0.000 0.284 51 I C 0.266 176.366 176.117 -0.028 0.000 1.088 51 I CA -0.345 60.957 61.300 0.004 0.000 1.062 51 I CB 0.816 38.832 38.000 0.027 0.000 1.218 51 I HN 0.756 nan 8.210 nan 0.000 0.442 52 G N 4.516 113.293 108.800 -0.038 0.000 2.664 52 G HA2 0.284 4.244 3.960 0.000 0.000 0.242 52 G HA3 0.284 4.244 3.960 0.000 0.000 0.242 52 G C 0.213 175.058 174.900 -0.092 0.000 1.225 52 G CA 0.132 45.181 45.100 -0.084 0.000 0.849 52 G HN 0.817 nan 8.290 nan 0.000 0.581 53 S N -0.947 114.680 115.700 -0.122 0.000 2.617 53 S HA 0.282 4.752 4.470 0.000 0.000 0.259 53 S C 1.233 175.788 174.600 -0.074 0.000 1.301 53 S CA 0.798 58.933 58.200 -0.108 0.000 0.984 53 S CB 0.571 63.700 63.200 -0.119 0.000 0.954 53 S HN 2.347 nan 8.310 nan 0.000 0.572 54 S N -0.548 115.121 115.700 -0.053 0.000 3.348 54 S HA -0.079 4.391 4.470 0.000 0.000 0.366 54 S C 1.065 175.652 174.600 -0.023 0.000 0.953 54 S CA 0.977 59.158 58.200 -0.031 0.000 1.255 54 S CB -2.640 60.541 63.200 -0.032 0.000 0.906 54 S HN 2.661 nan 8.310 nan 0.000 0.495 55 G N -0.144 108.647 108.800 -0.014 0.000 2.386 55 G HA2 0.032 3.992 3.960 0.000 0.000 0.295 55 G HA3 0.032 3.992 3.960 0.000 0.000 0.295 55 G C 1.058 175.953 174.900 -0.009 0.000 0.979 55 G CA 0.466 45.564 45.100 -0.003 0.000 1.193 55 G HN 1.699 nan 8.290 nan 0.000 0.508 56 G N 0.143 108.927 108.800 -0.026 0.000 2.632 56 G HA2 0.606 4.566 3.960 0.000 0.000 0.183 56 G HA3 0.606 4.566 3.960 0.000 0.000 0.183 56 G C 0.997 175.903 174.900 0.009 0.000 1.592 56 G CA 1.452 46.540 45.100 -0.021 0.000 0.880 56 G HN 1.882 nan 8.290 nan 0.000 0.399 57 G N -2.331 106.478 108.800 0.015 0.000 2.435 57 G HA2 0.520 4.480 3.960 0.000 0.000 0.296 57 G HA3 0.520 4.480 3.960 0.000 0.000 0.296 57 G C -0.857 174.060 174.900 0.028 0.000 1.240 57 G CA 0.451 45.570 45.100 0.032 0.000 0.872 57 G HN 1.114 nan 8.290 nan 0.000 0.480 58 T N -1.740 112.833 114.554 0.033 0.000 2.794 58 T HA 0.831 5.181 4.350 0.000 0.000 0.280 58 T C -0.012 174.659 174.700 -0.049 0.000 0.987 58 T CA 0.439 62.512 62.100 -0.045 0.000 0.993 58 T CB 1.520 70.365 68.868 -0.038 0.000 0.939 58 T HN 1.864 nan 8.240 nan 0.000 0.449 59 A N 2.609 125.372 122.820 -0.096 0.000 2.386 59 A HA 0.860 5.180 4.320 0.000 0.000 0.308 59 A C -1.704 175.761 177.584 -0.198 0.000 1.128 59 A CA -1.055 51.016 52.037 0.056 0.000 0.789 59 A CB 1.182 20.343 19.000 0.269 0.000 1.325 59 A HN 0.863 nan 8.150 nan 0.000 0.437 60 Y N -0.398 120.052 120.300 0.250 0.000 2.492 60 Y HA 0.572 5.122 4.550 0.000 0.000 0.346 60 Y C 0.628 176.580 175.900 0.086 0.000 0.997 60 Y CA -0.284 57.815 58.100 -0.002 0.000 1.025 60 Y CB 2.071 40.528 38.460 -0.005 0.000 1.263 60 Y HN 0.950 nan 8.280 nan 0.000 0.454 61 A N 1.390 124.213 122.820 0.004 0.000 2.540 61 A HA -0.007 4.313 4.320 0.000 0.000 0.239 61 A C 1.089 178.758 177.584 0.142 0.000 1.061 61 A CA 0.426 52.597 52.037 0.225 0.000 0.758 61 A CB -0.029 19.029 19.000 0.098 0.000 0.991 61 A HN 1.031 nan 8.150 nan 0.000 0.502 62 D N 1.363 121.861 120.400 0.164 0.000 2.190 62 D HA -0.194 4.446 4.640 0.000 0.000 0.200 62 D C 2.113 178.422 176.300 0.015 0.000 0.992 62 D CA 2.254 56.306 54.000 0.087 0.000 0.854 62 D CB 0.126 40.978 40.800 0.087 0.000 0.936 62 D HN 0.661 nan 8.370 nan 0.000 0.462 63 S N -0.791 114.909 115.700 -0.001 0.000 2.481 63 S HA -0.104 4.367 4.470 0.000 0.000 0.231 63 S C 1.790 176.287 174.600 -0.172 0.000 0.996 63 S CA 0.857 59.024 58.200 -0.054 0.000 0.942 63 S CB 0.077 63.261 63.200 -0.027 0.000 0.768 63 S HN 0.267 nan 8.310 nan 0.000 0.520 64 V N -2.437 117.320 119.914 -0.262 0.000 3.427 64 V HA 0.413 4.534 4.120 0.000 0.000 0.305 64 V C 0.088 175.916 176.094 -0.442 0.000 1.412 64 V CA -0.788 61.155 62.300 -0.595 0.000 1.086 64 V CB -0.486 30.632 31.823 -1.175 0.000 0.964 64 V HN 0.044 nan 8.190 nan 0.000 0.439 65 K N 1.757 122.027 120.400 -0.217 0.000 2.518 65 K HA 0.211 4.531 4.320 0.000 0.000 0.276 65 K C 1.507 177.997 176.600 -0.183 0.000 0.974 65 K CA 1.226 57.410 56.287 -0.172 0.000 0.986 65 K CB 0.101 32.563 32.500 -0.064 0.000 0.901 65 K HN 0.866 nan 8.250 nan 0.000 0.497 66 G N 2.438 111.117 108.800 -0.202 0.000 2.220 66 G HA2 -0.373 3.587 3.960 0.000 0.000 0.269 66 G HA3 -0.373 3.587 3.960 0.000 0.000 0.269 66 G C 0.846 175.694 174.900 -0.087 0.000 0.977 66 G CA 0.826 45.849 45.100 -0.128 0.000 0.634 66 G HN 0.638 nan 8.290 nan 0.000 0.539 67 R N -1.524 118.937 120.500 -0.064 0.000 2.419 67 R HA 0.405 4.745 4.340 0.000 0.000 0.235 67 R C -0.317 176.240 176.300 0.428 0.000 0.899 67 R CA 0.033 56.215 56.100 0.136 0.000 1.048 67 R CB 0.728 31.129 30.300 0.168 0.000 1.182 67 R HN 0.262 nan 8.270 nan 0.000 0.544 68 F N 0.694 120.496 119.950 -0.248 0.000 2.540 68 F HA 0.411 4.939 4.527 0.000 0.000 0.317 68 F C -0.092 175.576 175.800 -0.220 0.000 1.104 68 F CA -1.188 56.700 58.000 -0.187 0.000 0.913 68 F CB 2.276 41.218 39.000 -0.096 0.000 1.170 68 F HN -0.302 nan 8.300 nan 0.000 0.450 69 T N 4.404 119.017 114.554 0.098 0.000 2.824 69 T HA 0.573 4.923 4.350 0.000 0.000 0.282 69 T C -0.599 174.270 174.700 0.281 0.000 0.993 69 T CA -0.416 61.801 62.100 0.195 0.000 0.967 69 T CB 1.822 70.738 68.868 0.080 0.000 0.960 69 T HN 0.519 nan 8.240 nan 0.000 0.441 70 I N 3.216 124.050 120.570 0.440 0.000 2.437 70 I HA 0.674 4.844 4.170 0.000 0.000 0.298 70 I C 0.008 176.292 176.117 0.278 0.000 0.984 70 I CA 0.102 61.599 61.300 0.328 0.000 1.214 70 I CB 0.899 39.045 38.000 0.243 0.000 1.365 70 I HN 0.841 nan 8.210 nan 0.000 0.469 71 S N 6.861 122.755 115.700 0.323 0.000 2.671 71 S HA 0.721 5.192 4.470 0.000 0.000 0.277 71 S C -1.087 173.749 174.600 0.392 0.000 1.165 71 S CA -1.041 57.337 58.200 0.297 0.000 0.822 71 S CB 1.952 65.280 63.200 0.213 0.000 1.150 71 S HN 0.858 nan 8.310 nan 0.000 0.479 72 R N 0.293 120.991 120.500 0.330 0.000 2.604 72 R HA 0.614 4.954 4.340 0.000 0.000 0.281 72 R C -2.302 174.199 176.300 0.335 0.000 1.020 72 R CA -0.537 55.781 56.100 0.364 0.000 0.899 72 R CB 1.660 32.136 30.300 0.292 0.000 1.205 72 R HN 0.628 nan 8.270 nan 0.000 0.450 73 D N 2.400 123.016 120.400 0.360 0.000 2.461 73 D HA 0.226 4.867 4.640 0.000 0.000 0.240 73 D C -0.153 176.260 176.300 0.188 0.000 1.094 73 D CA -0.604 53.546 54.000 0.249 0.000 0.868 73 D CB 1.012 41.969 40.800 0.262 0.000 1.062 73 D HN 0.718 nan 8.370 nan 0.000 0.530 74 N N 0.996 119.832 118.700 0.225 0.000 2.149 74 N HA -0.201 4.539 4.740 0.000 0.000 0.188 74 N C 1.553 177.108 175.510 0.075 0.000 1.019 74 N CA 1.247 54.439 53.050 0.237 0.000 0.857 74 N CB 0.120 38.734 38.487 0.211 0.000 0.997 74 N HN 0.435 nan 8.380 nan 0.000 0.426 75 S N 0.923 116.653 115.700 0.049 0.000 2.584 75 S HA -0.090 4.380 4.470 0.000 0.000 0.240 75 S C 0.898 175.478 174.600 -0.034 0.000 0.975 75 S CA 0.759 58.964 58.200 0.009 0.000 0.949 75 S CB -0.258 62.954 63.200 0.019 0.000 0.761 75 S HN 0.478 nan 8.310 nan 0.000 0.536 76 K N 0.018 120.375 120.400 -0.072 0.000 2.788 76 K HA 0.315 4.635 4.320 0.000 0.000 0.190 76 K C -0.320 176.103 176.600 -0.295 0.000 1.143 76 K CA -0.493 55.716 56.287 -0.130 0.000 1.099 76 K CB -1.143 31.318 32.500 -0.065 0.000 0.767 76 K HN 0.181 nan 8.250 nan 0.000 0.466 77 N N 1.317 119.756 118.700 -0.435 0.000 2.701 77 N HA -0.175 4.565 4.740 0.000 0.000 0.252 77 N C -0.985 173.742 175.510 -1.307 0.000 1.002 77 N CA 1.052 53.446 53.050 -1.093 0.000 0.758 77 N CB -0.705 37.284 38.487 -0.830 0.000 0.937 77 N HN 0.459 nan 8.380 nan 0.000 0.538 78 T N 0.594 114.674 114.554 -0.790 0.000 2.912 78 T HA 0.637 4.988 4.350 0.000 0.000 0.288 78 T C -0.283 174.237 174.700 -0.301 0.000 1.030 78 T CA -0.614 61.148 62.100 -0.563 0.000 1.020 78 T CB 2.515 71.111 68.868 -0.453 0.000 1.056 78 T HN 0.155 nan 8.240 nan 0.000 0.480 79 L N 2.385 123.442 121.223 -0.276 0.000 2.362 79 L HA 0.706 5.046 4.340 0.000 0.000 0.271 79 L C -1.846 174.955 176.870 -0.114 0.000 1.002 79 L CA -0.591 54.241 54.840 -0.013 0.000 0.818 79 L CB 1.164 43.282 42.059 0.098 0.000 1.298 79 L HN 0.656 nan 8.230 nan 0.000 0.420 80 Y N 4.180 124.716 120.300 0.393 0.000 2.562 80 Y HA 0.741 5.292 4.550 0.000 0.000 0.343 80 Y C -0.956 175.109 175.900 0.275 0.000 1.025 80 Y CA -0.929 57.362 58.100 0.319 0.000 1.082 80 Y CB 1.998 40.538 38.460 0.133 0.000 1.264 80 Y HN 0.508 nan 8.280 nan 0.000 0.478 81 L N 2.357 123.592 121.223 0.020 0.000 2.491 81 L HA 0.455 4.796 4.340 0.000 0.000 0.267 81 L C -1.224 175.435 176.870 -0.352 0.000 0.971 81 L CA -0.548 54.103 54.840 -0.314 0.000 0.857 81 L CB 1.612 43.016 42.059 -1.093 0.000 1.226 81 L HN 0.667 nan 8.230 nan 0.000 0.408 82 Q N 4.933 124.599 119.800 -0.223 0.000 2.314 82 Q HA 0.581 4.922 4.340 0.000 0.000 0.257 82 Q C -1.332 174.395 176.000 -0.456 0.000 0.975 82 Q CA 0.287 55.926 55.803 -0.274 0.000 0.933 82 Q CB 1.041 29.689 28.738 -0.150 0.000 1.195 82 Q HN 0.669 nan 8.270 nan 0.000 0.426 83 M N 4.136 123.361 119.600 -0.624 0.000 2.044 83 M HA 0.446 4.927 4.480 0.000 0.000 0.333 83 M C -0.835 175.219 176.300 -0.411 0.000 1.004 83 M CA -0.701 54.033 55.300 -0.944 0.000 0.954 83 M CB 1.139 32.929 32.600 -1.350 0.000 1.468 83 M HN 0.444 nan 8.290 nan 0.000 0.414 84 N N 0.605 119.195 118.700 -0.184 0.000 2.472 84 N HA 0.401 5.142 4.740 0.000 0.000 0.289 84 N C 0.112 175.642 175.510 0.033 0.000 1.156 84 N CA -0.288 52.724 53.050 -0.064 0.000 0.940 84 N CB 1.762 40.227 38.487 -0.038 0.000 1.200 84 N HN 0.681 nan 8.380 nan 0.000 0.511 85 S N -0.489 115.222 115.700 0.019 0.000 3.672 85 S HA -0.159 4.311 4.470 0.000 0.000 0.319 85 S C 0.084 174.732 174.600 0.080 0.000 1.151 85 S CA 0.098 58.325 58.200 0.045 0.000 0.911 85 S CB -1.556 61.674 63.200 0.050 0.000 0.939 85 S HN 0.416 nan 8.310 nan 0.000 0.524 86 L N 1.219 122.485 121.223 0.071 0.000 2.506 86 L HA 0.192 4.532 4.340 0.000 0.000 0.281 86 L C 1.116 178.035 176.870 0.080 0.000 1.228 86 L CA 0.598 55.498 54.840 0.101 0.000 0.850 86 L CB 0.234 42.318 42.059 0.041 0.000 1.110 86 L HN 0.321 nan 8.230 nan 0.000 0.496 87 R N 1.910 122.468 120.500 0.096 0.000 2.892 87 R HA 0.604 4.945 4.340 0.000 0.000 0.265 87 R C 0.665 177.017 176.300 0.086 0.000 1.025 87 R CA -0.449 55.696 56.100 0.075 0.000 0.982 87 R CB 1.004 31.341 30.300 0.062 0.000 1.185 87 R HN 0.608 nan 8.270 nan 0.000 0.484 88 A N 1.294 124.159 122.820 0.076 0.000 1.903 88 A HA -0.269 4.051 4.320 0.000 0.000 0.219 88 A C 1.658 179.300 177.584 0.098 0.000 1.191 88 A CA 2.062 54.152 52.037 0.088 0.000 0.638 88 A CB -0.666 18.381 19.000 0.078 0.000 0.823 88 A HN 0.870 nan 8.150 nan 0.000 0.451 89 E N 0.293 120.544 120.200 0.084 0.000 2.393 89 E HA -0.162 4.188 4.350 0.000 0.000 0.201 89 E C 0.760 177.428 176.600 0.114 0.000 1.025 89 E CA 1.232 57.683 56.400 0.084 0.000 0.856 89 E CB -0.155 29.582 29.700 0.061 0.000 0.771 89 E HN 0.602 nan 8.360 nan 0.000 0.526 90 D N -0.309 120.182 120.400 0.152 0.000 2.340 90 D HA -0.010 4.631 4.640 0.000 0.000 0.220 90 D C -0.103 176.368 176.300 0.285 0.000 1.039 90 D CA 0.327 54.476 54.000 0.249 0.000 0.866 90 D CB 0.045 41.022 40.800 0.295 0.000 0.913 90 D HN -0.005 nan 8.370 nan 0.000 0.523 91 T N 1.531 116.200 114.554 0.192 0.000 2.829 91 T HA 0.421 4.772 4.350 0.000 0.000 0.293 91 T C 0.312 175.122 174.700 0.184 0.000 0.970 91 T CA 0.169 62.376 62.100 0.178 0.000 1.168 91 T CB 0.660 69.612 68.868 0.139 0.000 0.911 91 T HN 0.192 nan 8.240 nan 0.000 0.535 92 A N 3.319 126.277 122.820 0.231 0.000 2.428 92 A HA 0.596 4.916 4.320 0.000 0.000 0.304 92 A C -1.272 176.394 177.584 0.135 0.000 1.085 92 A CA -0.785 51.325 52.037 0.122 0.000 0.605 92 A CB 0.618 19.603 19.000 -0.026 0.000 1.393 92 A HN 0.531 nan 8.150 nan 0.000 0.541 93 V N 1.009 120.925 119.914 0.003 0.000 2.406 93 V HA 0.402 4.522 4.120 0.000 0.000 0.272 93 V C -1.091 174.941 176.094 -0.103 0.000 1.043 93 V CA 0.094 62.369 62.300 -0.042 0.000 0.915 93 V CB 0.351 32.070 31.823 -0.173 0.000 0.988 93 V HN 0.608 nan 8.190 nan 0.000 0.466 94 Y N 4.250 124.531 120.300 -0.031 0.000 2.335 94 Y HA 0.478 5.028 4.550 0.000 0.000 0.339 94 Y C -0.217 175.774 175.900 0.150 0.000 0.987 94 Y CA -0.452 57.733 58.100 0.141 0.000 1.140 94 Y CB 1.019 39.564 38.460 0.142 0.000 1.173 94 Y HN 0.536 nan 8.280 nan 0.000 0.486 95 Y N 2.198 122.740 120.300 0.403 0.000 2.326 95 Y HA 0.263 4.813 4.550 0.000 0.000 0.337 95 Y C 0.442 176.475 175.900 0.221 0.000 1.023 95 Y CA -0.787 57.519 58.100 0.342 0.000 1.143 95 Y CB 0.836 39.541 38.460 0.408 0.000 1.183 95 Y HN 0.608 nan 8.280 nan 0.000 0.485 96 c N 4.061 122.729 118.600 0.112 0.000 2.648 96 c HA 0.751 5.322 4.570 0.000 0.000 0.419 96 c C 0.295 174.217 174.090 -0.281 0.000 1.352 96 c CA -0.103 55.942 56.329 -0.473 0.000 1.816 96 c CB -1.844 40.402 42.510 -0.440 0.000 2.598 96 c HN 0.889 nan 8.230 nan 0.000 0.598 97 A N 4.294 126.834 122.820 -0.466 0.000 2.609 97 A HA 0.921 5.242 4.320 0.000 0.000 0.291 97 A C -0.474 176.842 177.584 -0.446 0.000 1.096 97 A CA 0.083 51.772 52.037 -0.581 0.000 0.684 97 A CB 1.135 19.442 19.000 -1.156 0.000 1.282 97 A HN 1.619 nan 8.150 nan 0.000 0.412 98 G N -0.310 108.254 108.800 -0.394 0.000 2.660 98 G HA2 0.648 4.608 3.960 0.000 0.000 0.294 98 G HA3 0.648 4.608 3.960 0.000 0.000 0.294 98 G C -1.216 173.638 174.900 -0.076 0.000 1.369 98 G CA -0.344 44.669 45.100 -0.146 0.000 0.912 98 G HN 1.012 nan 8.290 nan 0.000 0.479 99 E N 1.153 121.311 120.200 -0.069 0.000 2.199 99 E HA 0.382 4.732 4.350 0.000 0.000 0.269 99 E C 0.368 176.524 176.600 -0.739 0.000 0.899 99 E CA -0.960 55.310 56.400 -0.217 0.000 0.772 99 E CB 2.184 31.816 29.700 -0.113 0.000 1.155 99 E HN 0.282 nan 8.360 nan 0.000 0.408 100 L N 3.062 123.755 121.223 -0.884 0.000 2.083 100 L HA 0.101 4.441 4.340 0.000 0.000 0.209 100 L C 0.022 176.344 176.870 -0.913 0.000 1.083 100 L CA 1.803 55.879 54.840 -1.275 0.000 0.752 100 L CB -0.636 40.736 42.059 -1.145 0.000 0.899 100 L HN 0.723 nan 8.230 nan 0.000 0.433 101 L N -1.142 119.684 121.223 -0.662 0.000 2.341 101 L HA 0.410 4.750 4.340 0.000 0.000 0.254 101 L C -2.362 174.344 176.870 -0.274 0.000 1.040 101 L CA -2.062 52.550 54.840 -0.379 0.000 0.837 101 L CB 1.754 43.677 42.059 -0.227 0.000 1.425 101 L HN -0.190 nan 8.230 nan 0.000 0.414 102 P HA 0.095 nan 4.420 nan 0.000 0.267 102 P C -1.139 175.879 177.300 -0.471 0.000 1.205 102 P CA 0.469 63.223 63.100 -0.576 0.000 0.765 102 P CB 0.027 31.224 31.700 -0.840 0.000 0.828 103 Y N 0.047 120.336 120.300 -0.019 0.000 4.929 103 Y HA -0.275 4.275 4.550 0.000 0.000 0.252 103 Y C 1.168 177.068 175.900 0.001 0.000 0.950 103 Y CA 0.349 58.430 58.100 -0.031 0.000 1.935 103 Y CB -3.478 34.955 38.460 -0.044 0.000 1.440 103 Y HN 0.384 nan 8.280 nan 0.000 0.567 104 Y N 1.070 121.351 120.300 -0.032 0.000 2.293 104 Y HA 0.323 4.873 4.550 0.000 0.000 0.291 104 Y C 1.731 177.611 175.900 -0.032 0.000 1.137 104 Y CA 2.015 60.086 58.100 -0.047 0.000 1.202 104 Y CB 0.066 38.458 38.460 -0.115 0.000 0.990 104 Y HN 0.467 nan 8.280 nan 0.000 0.537 105 G N -0.018 108.836 108.800 0.090 0.000 2.692 105 G HA2 -0.170 3.790 3.960 0.000 0.000 0.686 105 G HA3 -0.170 3.790 3.960 0.000 0.000 0.686 105 G C -0.780 174.190 174.900 0.118 0.000 1.243 105 G CA -0.487 44.648 45.100 0.059 0.000 0.782 105 G HN 0.026 nan 8.290 nan 0.000 0.625 106 M N 2.577 122.210 119.600 0.055 0.000 2.522 106 M HA 0.121 4.602 4.480 0.000 0.000 0.333 106 M C 1.378 177.764 176.300 0.143 0.000 1.632 106 M CA 0.225 55.466 55.300 -0.099 0.000 1.293 106 M CB -0.123 32.148 32.600 -0.550 0.000 1.857 106 M HN 0.760 nan 8.290 nan 0.000 0.456 107 D N 1.775 122.253 120.400 0.130 0.000 2.213 107 D HA -0.001 4.639 4.640 0.000 0.000 0.205 107 D C 0.453 176.874 176.300 0.201 0.000 0.961 107 D CA 0.472 54.606 54.000 0.223 0.000 0.853 107 D CB 0.320 41.247 40.800 0.211 0.000 0.967 107 D HN 0.316 nan 8.370 nan 0.000 0.496 108 V N 0.600 120.508 119.914 -0.009 0.000 2.459 108 V HA 0.393 4.514 4.120 0.000 0.000 0.295 108 V C -1.333 174.670 176.094 -0.151 0.000 1.029 108 V CA -0.715 61.532 62.300 -0.088 0.000 0.874 108 V CB 1.840 33.378 31.823 -0.474 0.000 0.985 108 V HN 0.084 nan 8.190 nan 0.000 0.438 109 W N 2.314 123.568 121.300 -0.077 0.000 3.022 109 W HA 0.715 5.375 4.660 0.000 0.000 0.335 109 W C 0.479 177.017 176.519 0.031 0.000 1.133 109 W CA -0.491 56.838 57.345 -0.025 0.000 1.219 109 W CB 1.719 31.148 29.460 -0.051 0.000 1.409 109 W HN 0.769 nan 8.180 nan 0.000 0.507 110 G N 0.660 109.643 108.800 0.305 0.000 2.563 110 G HA2 0.318 4.278 3.960 0.000 0.000 0.283 110 G HA3 0.318 4.278 3.960 0.000 0.000 0.283 110 G C 0.331 175.451 174.900 0.365 0.000 1.309 110 G CA -0.440 44.815 45.100 0.258 0.000 1.022 110 G HN 0.594 nan 8.290 nan 0.000 0.501 111 Q N -0.772 119.180 119.800 0.252 0.000 2.280 111 Q HA 0.386 4.726 4.340 0.000 0.000 0.201 111 Q C 0.772 176.849 176.000 0.129 0.000 0.890 111 Q CA 0.346 56.288 55.803 0.233 0.000 0.947 111 Q CB 0.057 28.870 28.738 0.125 0.000 1.081 111 Q HN 1.463 nan 8.270 nan 0.000 0.502 112 G N 0.661 109.496 108.800 0.058 0.000 2.731 112 G HA2 -0.199 3.761 3.960 0.000 0.000 0.686 112 G HA3 -0.199 3.761 3.960 0.000 0.000 0.686 112 G C -0.809 174.041 174.900 -0.083 0.000 1.395 112 G CA -0.097 44.846 45.100 -0.262 0.000 0.870 112 G HN 0.342 nan 8.290 nan 0.000 0.591 113 T N 0.128 114.659 114.554 -0.038 0.000 2.909 113 T HA 0.765 5.116 4.350 0.000 0.000 0.299 113 T C 0.324 175.040 174.700 0.028 0.000 1.073 113 T CA 0.531 62.634 62.100 0.006 0.000 0.999 113 T CB 1.393 70.290 68.868 0.048 0.000 1.098 113 T HN 1.247 nan 8.240 nan 0.000 0.477 114 T N 2.893 117.447 114.554 0.001 0.000 2.845 114 T HA 0.590 4.940 4.350 0.000 0.000 0.288 114 T C -0.380 174.335 174.700 0.024 0.000 0.980 114 T CA -0.593 61.521 62.100 0.023 0.000 1.071 114 T CB 1.180 70.036 68.868 -0.019 0.000 0.941 114 T HN 0.457 nan 8.240 nan 0.000 0.487 115 V N 3.473 123.443 119.914 0.094 0.000 2.444 115 V HA 0.440 4.560 4.120 0.000 0.000 0.294 115 V C 0.023 176.152 176.094 0.058 0.000 1.022 115 V CA -0.680 61.638 62.300 0.030 0.000 0.850 115 V CB 1.900 33.689 31.823 -0.057 0.000 0.992 115 V HN 1.039 nan 8.190 nan 0.000 0.426 116 T N 4.688 119.245 114.554 0.004 0.000 2.791 116 T HA 0.490 4.841 4.350 0.000 0.000 0.288 116 T C -0.360 174.365 174.700 0.043 0.000 0.999 116 T CA -0.344 61.771 62.100 0.025 0.000 0.952 116 T CB 1.392 70.231 68.868 -0.048 0.000 0.938 116 T HN 0.312 nan 8.240 nan 0.000 0.444 117 V N 3.599 123.562 119.914 0.081 0.000 2.311 117 V HA 0.763 4.883 4.120 0.000 0.000 0.275 117 V C 0.114 176.273 176.094 0.108 0.000 1.022 117 V CA -0.388 61.959 62.300 0.078 0.000 0.830 117 V CB 0.893 32.764 31.823 0.079 0.000 1.012 117 V HN 0.937 nan 8.190 nan 0.000 0.452 118 S N 3.063 118.833 115.700 0.117 0.000 2.587 118 S HA 0.456 4.926 4.470 0.000 0.000 0.269 118 S C 0.411 175.086 174.600 0.126 0.000 1.154 118 S CA 0.171 58.462 58.200 0.152 0.000 0.824 118 S CB 2.173 65.541 63.200 0.280 0.000 1.118 118 S HN 0.921 nan 8.310 nan 0.000 0.462 119 S N 1.338 117.097 115.700 0.099 0.000 2.554 119 S HA 0.561 5.031 4.470 0.000 0.000 0.226 119 S C 0.660 175.304 174.600 0.073 0.000 0.980 119 S CA 0.179 58.424 58.200 0.075 0.000 0.939 119 S CB -0.005 63.222 63.200 0.044 0.000 0.832 119 S HN 1.227 nan 8.310 nan 0.000 0.486 120 A N 1.684 124.560 122.820 0.093 0.000 2.425 120 A HA 0.613 4.934 4.320 0.000 0.000 0.249 120 A C 0.546 178.241 177.584 0.185 0.000 1.084 120 A CA -0.298 51.770 52.037 0.051 0.000 0.781 120 A CB 0.147 19.033 19.000 -0.189 0.000 1.019 120 A HN 0.388 nan 8.150 nan 0.000 0.490 121 S N 0.638 116.416 115.700 0.130 0.000 2.572 121 S HA 0.269 4.739 4.470 0.000 0.000 0.279 121 S C 0.861 175.632 174.600 0.286 0.000 1.341 121 S CA 0.033 58.330 58.200 0.160 0.000 1.043 121 S CB 0.594 63.854 63.200 0.099 0.000 0.887 121 S HN 0.927 nan 8.310 nan 0.000 0.516 122 T N 2.630 117.333 114.554 0.248 0.000 2.855 122 T HA 0.135 4.486 4.350 0.000 0.000 0.314 122 T C -0.413 174.455 174.700 0.281 0.000 1.077 122 T CA 0.131 62.405 62.100 0.291 0.000 1.095 122 T CB 0.071 69.038 68.868 0.167 0.000 0.987 122 T HN 0.354 nan 8.240 nan 0.000 0.546 123 K N 2.112 122.720 120.400 0.347 0.000 2.535 123 K HA 0.423 4.743 4.320 0.000 0.000 0.250 123 K C 0.112 176.843 176.600 0.219 0.000 0.948 123 K CA -0.560 55.872 56.287 0.241 0.000 0.796 123 K CB 1.697 34.313 32.500 0.193 0.000 1.216 123 K HN 0.888 nan 8.250 nan 0.000 0.432 124 G N 3.790 112.684 108.800 0.158 0.000 2.569 124 G HA2 0.280 4.240 3.960 0.000 0.000 0.249 124 G HA3 0.280 4.240 3.960 0.000 0.000 0.249 124 G C -2.387 172.518 174.900 0.008 0.000 1.216 124 G CA -0.645 44.509 45.100 0.091 0.000 0.845 124 G HN 0.280 nan 8.290 nan 0.000 0.568 125 P HA 0.294 nan 4.420 nan 0.000 0.284 125 P C -0.364 176.879 177.300 -0.095 0.000 1.258 125 P CA -0.501 62.584 63.100 -0.026 0.000 0.824 125 P CB 1.617 33.277 31.700 -0.066 0.000 1.038 126 S N 0.275 115.892 115.700 -0.140 0.000 2.586 126 S HA 0.388 4.859 4.470 0.000 0.000 0.274 126 S C -0.072 174.232 174.600 -0.494 0.000 1.281 126 S CA -0.484 57.497 58.200 -0.365 0.000 1.035 126 S CB 0.468 63.385 63.200 -0.472 0.000 0.962 126 S HN 0.215 nan 8.310 nan 0.000 0.512 127 V N 4.024 123.587 119.914 -0.585 0.000 2.376 127 V HA 0.488 4.608 4.120 0.000 0.000 0.287 127 V C -1.192 174.641 176.094 -0.435 0.000 1.015 127 V CA -0.582 61.466 62.300 -0.420 0.000 0.834 127 V CB 0.394 32.084 31.823 -0.221 0.000 1.001 127 V HN 0.712 nan 8.190 nan 0.000 0.428 128 F N 6.067 126.028 119.950 0.018 0.000 2.480 128 F HA 0.697 5.224 4.527 0.000 0.000 0.329 128 F C -2.146 173.675 175.800 0.035 0.000 1.091 128 F CA -2.913 55.101 58.000 0.024 0.000 0.972 128 F CB 1.895 40.911 39.000 0.027 0.000 1.150 128 F HN 0.264 nan 8.300 nan 0.000 0.467 129 P HA 0.318 nan 4.420 nan 0.000 0.284 129 P C -1.127 176.266 177.300 0.156 0.000 1.253 129 P CA -0.303 62.898 63.100 0.167 0.000 0.800 129 P CB 1.424 33.209 31.700 0.141 0.000 0.961 130 L N 2.249 123.565 121.223 0.154 0.000 2.283 130 L HA 0.544 4.885 4.340 0.000 0.000 0.281 130 L C 0.826 177.754 176.870 0.097 0.000 1.033 130 L CA -0.796 54.110 54.840 0.110 0.000 0.848 130 L CB 0.972 43.089 42.059 0.098 0.000 1.226 130 L HN 0.356 nan 8.230 nan 0.000 0.429 131 A N 5.545 128.410 122.820 0.075 0.000 2.322 131 A HA 0.752 5.072 4.320 0.000 0.000 0.269 131 A C -2.223 175.381 177.584 0.035 0.000 1.094 131 A CA -1.100 50.976 52.037 0.065 0.000 0.807 131 A CB -0.031 19.006 19.000 0.060 0.000 1.047 131 A HN 0.455 nan 8.150 nan 0.000 0.487 132 P HA 0.284 nan 4.420 nan 0.000 0.281 132 P C -0.016 177.286 177.300 0.004 0.000 1.249 132 P CA -0.200 62.899 63.100 -0.002 0.000 0.810 132 P CB 1.458 33.146 31.700 -0.020 0.000 1.008 133 S N 0.507 116.205 115.700 -0.004 0.000 2.646 133 S HA 0.351 4.821 4.470 0.000 0.000 0.273 133 S C 0.602 175.202 174.600 -0.000 0.000 1.168 133 S CA -0.364 57.835 58.200 -0.001 0.000 1.013 133 S CB -0.016 63.182 63.200 -0.004 0.000 1.098 133 S HN 0.463 nan 8.310 nan 0.000 0.544 134 S N 0.343 116.043 115.700 0.001 0.000 2.661 134 S HA 0.417 4.887 4.470 0.000 0.000 0.245 134 S C 0.228 174.827 174.600 -0.001 0.000 1.117 134 S CA -0.658 57.543 58.200 0.002 0.000 1.091 134 S CB 0.211 63.414 63.200 0.006 0.000 0.887 134 S HN 0.602 nan 8.310 nan 0.000 0.491 135 K N 0.766 121.164 120.400 -0.004 0.000 2.399 135 K HA 0.276 4.596 4.320 0.000 0.000 0.196 135 K C 0.902 177.497 176.600 -0.007 0.000 1.117 135 K CA 0.102 56.386 56.287 -0.005 0.000 0.965 135 K CB 0.402 32.898 32.500 -0.006 0.000 0.983 135 K HN 0.195 nan 8.250 nan 0.000 0.531 136 S N 1.516 117.210 115.700 -0.010 0.000 3.149 136 S HA 0.038 4.508 4.470 0.000 0.000 0.228 136 S C 0.460 175.053 174.600 -0.012 0.000 1.393 136 S CA -0.175 58.017 58.200 -0.013 0.000 1.224 136 S CB -0.264 62.925 63.200 -0.018 0.000 1.112 136 S HN 0.360 nan 8.310 nan 0.000 0.502 137 T N -2.651 111.899 114.554 -0.007 0.000 3.040 137 T HA 0.185 4.536 4.350 0.000 0.000 0.266 137 T C 1.507 176.206 174.700 -0.002 0.000 1.005 137 T CA -0.099 61.999 62.100 -0.004 0.000 0.906 137 T CB 0.255 69.123 68.868 0.000 0.000 1.082 137 T HN 0.254 nan 8.240 nan 0.000 0.531 138 S N 2.180 117.878 115.700 -0.004 0.000 2.329 138 S HA 0.159 4.629 4.470 0.000 0.000 0.215 138 S C 1.950 176.547 174.600 -0.004 0.000 1.031 138 S CA 0.753 58.951 58.200 -0.003 0.000 0.985 138 S CB -0.985 62.212 63.200 -0.004 0.000 0.917 138 S HN 0.659 nan 8.310 nan 0.000 0.441 139 G N 1.076 109.872 108.800 -0.006 0.000 3.452 139 G HA2 0.417 4.377 3.960 0.000 0.000 0.258 139 G HA3 0.417 4.377 3.960 0.000 0.000 0.258 139 G C 0.791 175.686 174.900 -0.009 0.000 1.305 139 G CA -0.157 44.939 45.100 -0.007 0.000 1.514 139 G HN 0.713 nan 8.290 nan 0.000 0.593 140 G N 0.272 109.068 108.800 -0.006 0.000 2.263 140 G HA2 -0.061 3.900 3.960 0.000 0.000 0.266 140 G HA3 -0.061 3.900 3.960 0.000 0.000 0.266 140 G C 0.364 175.258 174.900 -0.010 0.000 0.817 140 G CA 1.127 46.224 45.100 -0.005 0.000 1.111 140 G HN 1.177 nan 8.290 nan 0.000 0.445 141 T N -1.739 112.804 114.554 -0.018 0.000 4.128 141 T HA 0.676 5.026 4.350 0.000 0.000 0.376 141 T C -0.284 174.391 174.700 -0.041 0.000 1.109 141 T CA 0.707 62.789 62.100 -0.030 0.000 1.087 141 T CB 0.590 69.441 68.868 -0.028 0.000 1.190 141 T HN 1.687 nan 8.240 nan 0.000 0.473 142 A N 2.936 125.719 122.820 -0.061 0.000 2.486 142 A HA 1.116 5.436 4.320 0.000 0.000 0.289 142 A C -0.760 176.752 177.584 -0.120 0.000 1.176 142 A CA -0.352 51.641 52.037 -0.073 0.000 0.757 142 A CB 1.661 20.627 19.000 -0.058 0.000 1.337 142 A HN 1.938 nan 8.150 nan 0.000 0.423 143 A N -0.261 122.492 122.820 -0.112 0.000 2.565 143 A HA 0.747 5.067 4.320 0.000 0.000 0.298 143 A C -0.787 176.745 177.584 -0.088 0.000 1.062 143 A CA 0.096 52.043 52.037 -0.149 0.000 0.723 143 A CB 0.642 19.563 19.000 -0.132 0.000 1.282 143 A HN 2.784 nan 8.150 nan 0.000 0.400 144 L N 0.581 121.764 121.223 -0.065 0.000 2.626 144 L HA 0.203 4.543 4.340 0.000 0.000 0.571 144 L C 0.257 177.055 176.870 -0.120 0.000 1.001 144 L CA 2.173 56.962 54.840 -0.085 0.000 1.280 144 L CB -1.108 40.827 42.059 -0.207 0.000 1.779 144 L HN 2.424 nan 8.230 nan 0.000 0.887 145 G N 2.547 111.407 108.800 0.100 0.000 4.105 145 G HA2 0.153 4.113 3.960 0.000 0.000 0.172 145 G HA3 0.153 4.113 3.960 0.000 0.000 0.172 145 G C 0.002 175.131 174.900 0.382 0.000 1.315 145 G CA 0.350 45.645 45.100 0.325 0.000 0.994 145 G HN 0.897 nan 8.290 nan 0.000 0.441 146 c N 2.098 121.017 118.600 0.532 0.000 2.629 146 c HA 0.636 5.206 4.570 0.000 0.000 0.410 146 c C 0.228 174.425 174.090 0.178 0.000 1.339 146 c CA -0.210 56.253 56.329 0.224 0.000 1.810 146 c CB -0.347 42.146 42.510 -0.028 0.000 2.549 146 c HN 0.456 nan 8.230 nan 0.000 0.589 147 L N 6.301 127.616 121.223 0.152 0.000 2.282 147 L HA 0.646 4.986 4.340 0.000 0.000 0.288 147 L C -0.501 176.444 176.870 0.125 0.000 1.033 147 L CA 0.277 55.215 54.840 0.163 0.000 0.807 147 L CB 1.211 43.400 42.059 0.217 0.000 1.209 147 L HN 0.473 nan 8.230 nan 0.000 0.423 148 V N 4.999 124.992 119.914 0.131 0.000 2.313 148 V HA 0.472 4.592 4.120 0.000 0.000 0.278 148 V C -0.158 176.059 176.094 0.205 0.000 1.017 148 V CA -0.684 61.681 62.300 0.109 0.000 0.823 148 V CB 0.984 32.855 31.823 0.080 0.000 1.010 148 V HN 0.708 nan 8.190 nan 0.000 0.443 149 K N 3.265 123.753 120.400 0.148 0.000 2.235 149 K HA 0.505 4.825 4.320 0.000 0.000 0.266 149 K C -0.452 176.240 176.600 0.154 0.000 0.980 149 K CA -0.134 56.261 56.287 0.180 0.000 0.849 149 K CB 0.682 33.346 32.500 0.273 0.000 1.098 149 K HN 0.595 nan 8.250 nan 0.000 0.445 150 D N 2.837 123.301 120.400 0.106 0.000 2.956 150 D HA -0.242 4.398 4.640 0.000 0.000 0.240 150 D C -1.227 175.128 176.300 0.091 0.000 1.141 150 D CA 1.212 55.241 54.000 0.048 0.000 0.820 150 D CB -1.261 39.576 40.800 0.062 0.000 0.988 150 D HN 0.526 nan 8.370 nan 0.000 0.417 151 Y N -1.188 119.143 120.300 0.051 0.000 2.562 151 Y HA 0.815 5.365 4.550 0.000 0.000 0.343 151 Y C -1.018 175.020 175.900 0.231 0.000 1.025 151 Y CA -1.726 56.359 58.100 -0.025 0.000 1.082 151 Y CB 1.696 39.955 38.460 -0.334 0.000 1.264 151 Y HN 0.006 nan 8.280 nan 0.000 0.478 152 F N 3.791 123.906 119.950 0.275 0.000 2.622 152 F HA 0.645 5.173 4.527 0.000 0.000 0.318 152 F C -3.066 172.990 175.800 0.426 0.000 1.135 152 F CA -2.194 56.016 58.000 0.350 0.000 1.015 152 F CB 2.306 41.413 39.000 0.179 0.000 1.275 152 F HN 0.444 nan 8.300 nan 0.000 0.457 153 P HA 0.233 nan 4.420 nan 0.000 0.306 153 P C -0.851 176.511 177.300 0.102 0.000 1.309 153 P CA -0.251 62.498 63.100 -0.586 0.000 0.759 153 P CB 0.988 32.161 31.700 -0.878 0.000 1.314 154 E N 0.195 120.337 120.200 -0.097 0.000 2.438 154 E HA 0.113 4.463 4.350 0.000 0.000 0.261 154 E C -1.783 174.800 176.600 -0.029 0.000 1.103 154 E CA -0.574 55.785 56.400 -0.069 0.000 0.959 154 E CB -0.530 28.997 29.700 -0.287 0.000 0.958 154 E HN 0.438 nan 8.360 nan 0.000 0.447 155 P HA 0.414 nan 4.420 nan 0.000 0.293 155 P C -1.040 176.241 177.300 -0.032 0.000 1.305 155 P CA -0.699 62.386 63.100 -0.024 0.000 0.874 155 P CB 1.519 33.191 31.700 -0.046 0.000 1.288 156 V N 0.029 119.880 119.914 -0.104 0.000 2.686 156 V HA 0.360 4.480 4.120 0.000 0.000 0.306 156 V C -0.084 175.948 176.094 -0.104 0.000 1.065 156 V CA -0.455 61.742 62.300 -0.173 0.000 0.894 156 V CB 2.073 33.617 31.823 -0.465 0.000 1.004 156 V HN 0.724 nan 8.190 nan 0.000 0.424 157 T N 2.387 116.891 114.554 -0.084 0.000 2.845 157 T HA 0.721 5.071 4.350 0.000 0.000 0.288 157 T C -0.472 174.182 174.700 -0.076 0.000 0.980 157 T CA -0.648 61.416 62.100 -0.060 0.000 1.071 157 T CB 1.694 70.534 68.868 -0.046 0.000 0.941 157 T HN 0.324 nan 8.240 nan 0.000 0.487 158 V N 3.137 123.021 119.914 -0.050 0.000 2.444 158 V HA 0.638 4.758 4.120 0.000 0.000 0.294 158 V C 0.175 176.245 176.094 -0.040 0.000 1.022 158 V CA -0.714 61.534 62.300 -0.088 0.000 0.850 158 V CB 1.661 33.449 31.823 -0.058 0.000 0.992 158 V HN 1.225 nan 8.190 nan 0.000 0.426 159 S N 3.524 119.164 115.700 -0.100 0.000 2.648 159 S HA 0.800 5.270 4.470 0.000 0.000 0.305 159 S C -1.498 173.038 174.600 -0.106 0.000 1.094 159 S CA -0.738 57.464 58.200 0.003 0.000 0.983 159 S CB 1.782 64.990 63.200 0.014 0.000 1.101 159 S HN 0.511 nan 8.310 nan 0.000 0.514 160 W N 0.809 122.135 121.300 0.042 0.000 2.656 160 W HA 0.522 5.182 4.660 0.000 0.000 0.327 160 W C -0.211 176.346 176.519 0.064 0.000 1.041 160 W CA -0.326 57.060 57.345 0.068 0.000 1.229 160 W CB 0.935 30.450 29.460 0.092 0.000 1.397 160 W HN 0.814 nan 8.180 nan 0.000 0.479 161 N N 2.198 121.061 118.700 0.272 0.000 2.705 161 N HA -0.237 4.503 4.740 0.000 0.000 0.255 161 N C 0.288 175.848 175.510 0.084 0.000 1.008 161 N CA 1.729 54.868 53.050 0.148 0.000 0.742 161 N CB -1.637 36.938 38.487 0.145 0.000 0.906 161 N HN 0.708 nan 8.380 nan 0.000 0.541 162 S N -3.006 112.721 115.700 0.046 0.000 3.447 162 S HA -0.147 4.323 4.470 0.000 0.000 0.371 162 S C 1.385 176.009 174.600 0.040 0.000 0.951 162 S CA 1.587 59.800 58.200 0.021 0.000 1.269 162 S CB -1.845 61.358 63.200 0.006 0.000 0.919 162 S HN 1.961 nan 8.310 nan 0.000 0.516 163 G N 0.107 108.946 108.800 0.065 0.000 2.189 163 G HA2 -0.083 3.877 3.960 0.000 0.000 0.267 163 G HA3 -0.083 3.877 3.960 0.000 0.000 0.267 163 G C 0.907 175.854 174.900 0.078 0.000 0.975 163 G CA 0.982 46.125 45.100 0.071 0.000 0.644 163 G HN 2.118 nan 8.290 nan 0.000 0.537 164 A N -1.041 121.830 122.820 0.085 0.000 2.081 164 A HA 0.592 4.912 4.320 0.000 0.000 0.214 164 A C 1.131 178.770 177.584 0.093 0.000 1.158 164 A CA 1.033 53.114 52.037 0.073 0.000 0.724 164 A CB 0.214 19.248 19.000 0.056 0.000 0.826 164 A HN 0.864 nan 8.150 nan 0.000 0.463 165 L N 0.223 121.533 121.223 0.144 0.000 2.298 165 L HA 0.411 4.751 4.340 0.000 0.000 0.284 165 L C 0.574 177.530 176.870 0.143 0.000 1.013 165 L CA 0.470 55.402 54.840 0.153 0.000 0.824 165 L CB 1.398 43.590 42.059 0.221 0.000 1.221 165 L HN 0.273 nan 8.230 nan 0.000 0.418 166 T N 1.190 115.792 114.554 0.081 0.000 3.105 166 T HA 0.031 4.381 4.350 0.000 0.000 0.257 166 T C 0.695 175.408 174.700 0.022 0.000 0.949 166 T CA 0.298 62.434 62.100 0.061 0.000 0.959 166 T CB 0.293 69.194 68.868 0.054 0.000 1.205 166 T HN 0.525 nan 8.240 nan 0.000 0.496 167 S N 0.837 116.544 115.700 0.013 0.000 2.481 167 S HA 0.437 4.908 4.470 0.000 0.000 0.282 167 S C 1.202 175.782 174.600 -0.033 0.000 1.243 167 S CA 0.890 59.087 58.200 -0.004 0.000 1.078 167 S CB -0.470 62.732 63.200 0.004 0.000 0.916 167 S HN 1.154 nan 8.310 nan 0.000 0.495 168 G N 3.349 112.131 108.800 -0.030 0.000 2.198 168 G HA2 -0.195 3.766 3.960 0.000 0.000 0.257 168 G HA3 -0.195 3.766 3.960 0.000 0.000 0.257 168 G C -0.076 174.780 174.900 -0.073 0.000 1.042 168 G CA 0.076 45.150 45.100 -0.042 0.000 0.791 168 G HN 1.043 nan 8.290 nan 0.000 0.502 169 V N 1.158 121.037 119.914 -0.058 0.000 2.481 169 V HA 0.589 4.709 4.120 0.000 0.000 0.286 169 V C 0.353 176.469 176.094 0.037 0.000 1.042 169 V CA -0.772 61.488 62.300 -0.067 0.000 0.928 169 V CB 1.813 33.621 31.823 -0.025 0.000 0.986 169 V HN 0.444 nan 8.190 nan 0.000 0.462 170 H N 2.628 121.687 119.070 -0.018 0.000 2.906 170 H HA 0.363 4.919 4.556 0.000 0.000 0.324 170 H C -0.960 174.397 175.328 0.049 0.000 0.973 170 H CA -0.364 55.655 56.048 -0.048 0.000 1.321 170 H CB 1.806 31.488 29.762 -0.132 0.000 1.535 170 H HN 0.651 nan 8.280 nan 0.000 0.518 171 T N 6.791 121.326 114.554 -0.032 0.000 2.762 171 T HA 0.184 4.534 4.350 0.000 0.000 0.303 171 T C 0.245 175.025 174.700 0.134 0.000 0.977 171 T CA -0.401 61.794 62.100 0.158 0.000 0.961 171 T CB -0.426 68.508 68.868 0.110 0.000 0.944 171 T HN 0.221 nan 8.240 nan 0.000 0.481 172 F N 5.311 125.386 119.950 0.209 0.000 2.518 172 F HA 0.247 4.774 4.527 0.000 0.000 0.359 172 F C -1.256 174.626 175.800 0.137 0.000 1.118 172 F CA -2.019 56.104 58.000 0.206 0.000 1.287 172 F CB 0.067 39.180 39.000 0.189 0.000 1.132 172 F HN 0.349 nan 8.300 nan 0.000 0.587 173 P HA 0.113 nan 4.420 nan 0.000 0.266 173 P C -0.712 176.723 177.300 0.225 0.000 1.195 173 P CA -0.273 62.937 63.100 0.183 0.000 0.768 173 P CB 0.524 32.307 31.700 0.139 0.000 0.838 174 A N 3.063 126.001 122.820 0.196 0.000 2.386 174 A HA 0.278 4.598 4.320 0.000 0.000 0.246 174 A C 0.029 177.751 177.584 0.230 0.000 1.089 174 A CA -0.365 51.810 52.037 0.229 0.000 0.790 174 A CB 0.190 19.327 19.000 0.229 0.000 1.042 174 A HN 0.467 nan 8.150 nan 0.000 0.497 175 V N 2.171 122.211 119.914 0.211 0.000 2.532 175 V HA 0.558 4.678 4.120 0.000 0.000 0.295 175 V C -0.754 175.437 176.094 0.162 0.000 1.041 175 V CA -0.806 61.593 62.300 0.165 0.000 0.926 175 V CB 1.403 33.283 31.823 0.094 0.000 0.992 175 V HN 0.856 nan 8.190 nan 0.000 0.457 176 L N 6.579 127.850 121.223 0.081 0.000 2.264 176 L HA 0.522 4.862 4.340 0.000 0.000 0.289 176 L C 0.043 176.830 176.870 -0.139 0.000 1.044 176 L CA 0.295 55.023 54.840 -0.187 0.000 0.807 176 L CB 1.277 43.217 42.059 -0.198 0.000 1.192 176 L HN 0.791 nan 8.230 nan 0.000 0.425 177 Q N 1.953 121.643 119.800 -0.184 0.000 2.222 177 Q HA 0.337 4.677 4.340 0.000 0.000 0.252 177 Q C 0.382 176.305 176.000 -0.129 0.000 0.926 177 Q CA -0.416 55.317 55.803 -0.117 0.000 0.899 177 Q CB 1.086 29.766 28.738 -0.097 0.000 1.250 177 Q HN 0.735 nan 8.270 nan 0.000 0.441 178 S N 0.136 115.784 115.700 -0.087 0.000 3.902 178 S HA 0.012 4.482 4.470 0.000 0.000 0.176 178 S C 0.532 175.077 174.600 -0.092 0.000 1.153 178 S CA 0.300 58.449 58.200 -0.084 0.000 0.954 178 S CB -0.657 62.510 63.200 -0.056 0.000 1.530 178 S HN 0.700 nan 8.310 nan 0.000 0.445 179 S N -0.382 115.242 115.700 -0.126 0.000 2.702 179 S HA 0.439 4.909 4.470 0.000 0.000 0.257 179 S C 1.276 175.761 174.600 -0.191 0.000 0.981 179 S CA 0.446 58.569 58.200 -0.128 0.000 1.414 179 S CB -0.402 62.738 63.200 -0.099 0.000 1.239 179 S HN 1.791 nan 8.310 nan 0.000 0.676 180 G N 1.596 110.253 108.800 -0.239 0.000 2.179 180 G HA2 -0.219 3.742 3.960 0.000 0.000 0.260 180 G HA3 -0.219 3.742 3.960 0.000 0.000 0.260 180 G C -0.088 174.570 174.900 -0.403 0.000 0.977 180 G CA 0.465 45.358 45.100 -0.345 0.000 0.641 180 G HN 0.664 nan 8.290 nan 0.000 0.533 181 L N 0.209 121.257 121.223 -0.292 0.000 2.312 181 L HA 0.594 4.934 4.340 0.000 0.000 0.281 181 L C 0.388 177.062 176.870 -0.325 0.000 1.070 181 L CA -1.291 53.412 54.840 -0.228 0.000 0.805 181 L CB 0.703 42.695 42.059 -0.112 0.000 1.174 181 L HN 0.052 nan 8.230 nan 0.000 0.434 182 Y N 1.062 121.168 120.300 -0.324 0.000 2.304 182 Y HA 0.316 4.866 4.550 0.000 0.000 0.328 182 Y C 0.553 176.090 175.900 -0.606 0.000 1.123 182 Y CA 0.101 57.883 58.100 -0.531 0.000 1.218 182 Y CB 1.649 39.570 38.460 -0.899 0.000 1.207 182 Y HN 0.495 nan 8.280 nan 0.000 0.495 183 S N 3.365 119.028 115.700 -0.062 0.000 2.568 183 S HA 0.848 5.318 4.470 0.000 0.000 0.293 183 S C -1.476 173.250 174.600 0.210 0.000 1.089 183 S CA -0.671 57.586 58.200 0.094 0.000 0.945 183 S CB 1.554 64.807 63.200 0.089 0.000 1.077 183 S HN 0.484 nan 8.310 nan 0.000 0.485 184 L N -0.743 120.649 121.223 0.283 0.000 2.600 184 L HA 0.909 5.249 4.340 0.000 0.000 0.257 184 L C -0.845 176.151 176.870 0.209 0.000 1.048 184 L CA -0.677 54.313 54.840 0.251 0.000 0.869 184 L CB 1.088 43.323 42.059 0.294 0.000 1.482 184 L HN 0.479 nan 8.230 nan 0.000 0.408 185 S N -0.417 115.410 115.700 0.211 0.000 2.548 185 S HA 0.809 5.279 4.470 0.000 0.000 0.286 185 S C -0.905 173.882 174.600 0.312 0.000 1.098 185 S CA -0.647 57.672 58.200 0.198 0.000 0.930 185 S CB 1.747 64.997 63.200 0.083 0.000 1.070 185 S HN 0.777 nan 8.310 nan 0.000 0.480 186 S N 1.680 117.581 115.700 0.336 0.000 2.478 186 S HA 0.712 5.183 4.470 0.000 0.000 0.312 186 S C -0.575 174.302 174.600 0.462 0.000 1.094 186 S CA -0.615 57.863 58.200 0.463 0.000 1.081 186 S CB 0.573 64.103 63.200 0.550 0.000 1.007 186 S HN 0.707 nan 8.310 nan 0.000 0.475 187 V N 2.669 122.793 119.914 0.351 0.000 2.715 187 V HA 0.932 5.052 4.120 0.000 0.000 0.310 187 V C -0.583 175.440 176.094 -0.118 0.000 1.054 187 V CA -0.714 61.660 62.300 0.123 0.000 0.928 187 V CB 1.597 33.501 31.823 0.136 0.000 1.007 187 V HN 0.565 nan 8.190 nan 0.000 0.437 188 V N 4.025 123.712 119.914 -0.378 0.000 2.482 188 V HA 0.609 4.729 4.120 0.000 0.000 0.295 188 V C 0.177 176.057 176.094 -0.357 0.000 1.026 188 V CA 0.185 62.199 62.300 -0.476 0.000 0.856 188 V CB 2.217 33.503 31.823 -0.895 0.000 1.001 188 V HN 1.220 nan 8.190 nan 0.000 0.424 189 T N 5.779 120.202 114.554 -0.218 0.000 2.761 189 T HA 0.593 4.943 4.350 0.000 0.000 0.296 189 T C -0.146 174.451 174.700 -0.171 0.000 0.934 189 T CA -0.236 61.767 62.100 -0.161 0.000 1.091 189 T CB 0.986 69.800 68.868 -0.090 0.000 0.896 189 T HN 1.170 nan 8.240 nan 0.000 0.515 190 V N -0.131 119.680 119.914 -0.173 0.000 3.040 190 V HA 0.768 4.889 4.120 0.000 0.000 0.312 190 V C -2.924 173.137 176.094 -0.056 0.000 1.115 190 V CA -3.365 58.858 62.300 -0.130 0.000 0.998 190 V CB 1.846 33.537 31.823 -0.219 0.000 1.042 190 V HN 0.579 nan 8.190 nan 0.000 0.433 191 P HA 0.100 nan 4.420 nan 0.000 0.262 191 P C 0.884 178.195 177.300 0.018 0.000 1.199 191 P CA 0.490 63.595 63.100 0.008 0.000 0.763 191 P CB 1.287 33.003 31.700 0.026 0.000 0.790 192 S N 2.921 118.625 115.700 0.006 0.000 2.420 192 S HA -0.149 4.322 4.470 0.000 0.000 0.237 192 S C 1.744 176.362 174.600 0.030 0.000 1.023 192 S CA 1.884 60.091 58.200 0.011 0.000 0.991 192 S CB -0.545 62.657 63.200 0.003 0.000 0.792 192 S HN 0.634 nan 8.310 nan 0.000 0.488 193 S N 0.145 115.864 115.700 0.031 0.000 2.507 193 S HA 0.037 4.507 4.470 0.000 0.000 0.235 193 S C 1.704 176.337 174.600 0.054 0.000 0.988 193 S CA 0.828 59.049 58.200 0.036 0.000 0.944 193 S CB -0.253 62.963 63.200 0.027 0.000 0.762 193 S HN 0.395 nan 8.310 nan 0.000 0.526 194 S N 0.964 116.713 115.700 0.083 0.000 2.496 194 S HA 0.257 4.727 4.470 0.000 0.000 0.224 194 S C 0.335 175.026 174.600 0.152 0.000 0.996 194 S CA -0.074 58.201 58.200 0.125 0.000 0.927 194 S CB -0.328 63.002 63.200 0.217 0.000 0.774 194 S HN 0.282 nan 8.310 nan 0.000 0.524 195 L N 1.868 123.169 121.223 0.129 0.000 2.477 195 L HA 0.325 4.665 4.340 0.000 0.000 0.272 195 L C 1.509 178.433 176.870 0.091 0.000 1.157 195 L CA 0.974 55.892 54.840 0.129 0.000 0.889 195 L CB -0.513 41.593 42.059 0.078 0.000 1.158 195 L HN 0.351 nan 8.230 nan 0.000 0.473 196 G N 2.061 110.920 108.800 0.097 0.000 2.253 196 G HA2 -0.376 3.584 3.960 0.000 0.000 0.251 196 G HA3 -0.376 3.584 3.960 0.000 0.000 0.251 196 G C 0.871 175.794 174.900 0.038 0.000 0.998 196 G CA 1.062 46.198 45.100 0.061 0.000 0.621 196 G HN 0.746 nan 8.290 nan 0.000 0.524 197 T N -2.884 111.690 114.554 0.032 0.000 3.026 197 T HA 0.466 4.816 4.350 0.000 0.000 0.245 197 T C 0.926 175.605 174.700 -0.035 0.000 1.004 197 T CA 1.338 63.440 62.100 0.004 0.000 1.069 197 T CB 0.382 69.256 68.868 0.010 0.000 1.005 197 T HN 0.685 nan 8.240 nan 0.000 0.472 198 Q N 2.291 122.055 119.800 -0.061 0.000 2.205 198 Q HA 0.541 4.882 4.340 0.000 0.000 0.249 198 Q C -1.180 174.587 176.000 -0.388 0.000 0.948 198 Q CA -0.227 55.445 55.803 -0.219 0.000 0.895 198 Q CB 1.463 30.055 28.738 -0.243 0.000 1.249 198 Q HN 0.357 nan 8.270 nan 0.000 0.458 199 T N 2.634 116.900 114.554 -0.481 0.000 2.797 199 T HA 0.483 4.833 4.350 0.000 0.000 0.279 199 T C -1.182 173.223 174.700 -0.491 0.000 0.991 199 T CA -0.334 61.559 62.100 -0.345 0.000 0.979 199 T CB 0.367 69.150 68.868 -0.142 0.000 0.943 199 T HN 0.426 nan 8.240 nan 0.000 0.444 200 Y N 2.169 122.554 120.300 0.141 0.000 2.447 200 Y HA 0.535 5.085 4.550 0.000 0.000 0.325 200 Y C -0.079 175.985 175.900 0.274 0.000 0.976 200 Y CA -1.290 56.963 58.100 0.256 0.000 1.280 200 Y CB 0.555 39.175 38.460 0.266 0.000 1.104 200 Y HN 0.542 nan 8.280 nan 0.000 0.486 201 I N 3.965 124.731 120.570 0.326 0.000 2.354 201 I HA 0.397 4.567 4.170 0.000 0.000 0.292 201 I C -0.136 175.936 176.117 -0.076 0.000 0.989 201 I CA -0.839 60.528 61.300 0.111 0.000 1.188 201 I CB 0.976 38.997 38.000 0.035 0.000 1.342 201 I HN 0.630 nan 8.210 nan 0.000 0.457 202 c N 3.756 122.088 118.600 -0.445 0.000 2.366 202 c HA 0.629 5.199 4.570 0.000 0.000 0.345 202 c C -0.382 173.413 174.090 -0.491 0.000 1.209 202 c CA -0.750 54.999 56.329 -0.965 0.000 2.050 202 c CB 0.214 41.741 42.510 -1.639 0.000 2.359 202 c HN 0.850 nan 8.230 nan 0.000 0.527 203 N N 2.136 120.577 118.700 -0.432 0.000 2.479 203 N HA 0.560 5.300 4.740 0.000 0.000 0.261 203 N C -1.002 174.371 175.510 -0.228 0.000 0.979 203 N CA -0.532 52.372 53.050 -0.243 0.000 0.930 203 N CB 1.818 40.212 38.487 -0.155 0.000 1.172 203 N HN 0.649 nan 8.380 nan 0.000 0.499 204 V N 1.689 121.488 119.914 -0.193 0.000 2.532 204 V HA 0.465 4.585 4.120 0.000 0.000 0.295 204 V C -0.071 175.950 176.094 -0.121 0.000 1.041 204 V CA -0.718 61.484 62.300 -0.164 0.000 0.926 204 V CB 1.430 33.154 31.823 -0.165 0.000 0.992 204 V HN 0.713 nan 8.190 nan 0.000 0.457 205 N N 1.921 120.557 118.700 -0.107 0.000 2.371 205 N HA 0.306 5.046 4.740 0.000 0.000 0.291 205 N C -1.536 173.948 175.510 -0.042 0.000 1.053 205 N CA -0.432 52.575 53.050 -0.072 0.000 0.870 205 N CB 1.867 40.313 38.487 -0.068 0.000 1.503 205 N HN 0.964 nan 8.380 nan 0.000 0.485 206 H N 3.227 122.208 119.070 -0.149 0.000 2.854 206 H HA 0.181 4.737 4.556 0.000 0.000 0.275 206 H C 0.102 175.369 175.328 -0.101 0.000 1.198 206 H CA -0.331 55.620 56.048 -0.161 0.000 1.489 206 H CB 0.984 30.633 29.762 -0.188 0.000 1.519 206 H HN 0.443 nan 8.280 nan 0.000 0.503 207 K N 3.336 123.563 120.400 -0.288 0.000 2.044 207 K HA -0.091 4.229 4.320 0.000 0.000 0.210 207 K C -1.019 175.395 176.600 -0.309 0.000 1.049 207 K CA 1.815 57.956 56.287 -0.244 0.000 0.927 207 K CB -0.788 31.608 32.500 -0.174 0.000 0.713 207 K HN 0.475 nan 8.250 nan 0.000 0.443 208 P HA -0.203 nan 4.420 nan 0.000 0.215 208 P C 0.942 178.109 177.300 -0.222 0.000 1.163 208 P CA 1.934 64.815 63.100 -0.365 0.000 0.894 208 P CB -0.068 31.347 31.700 -0.475 0.000 0.791 209 S N -2.714 112.858 115.700 -0.214 0.000 2.631 209 S HA 0.072 4.542 4.470 0.000 0.000 0.217 209 S C 0.407 175.016 174.600 0.015 0.000 0.958 209 S CA -0.107 58.117 58.200 0.040 0.000 0.920 209 S CB -1.493 61.864 63.200 0.262 0.000 0.776 209 S HN 0.079 nan 8.310 nan 0.000 0.517 210 N N 0.969 119.639 118.700 -0.049 0.000 2.688 210 N HA -0.130 4.611 4.740 0.000 0.000 0.258 210 N C -1.179 174.324 175.510 -0.011 0.000 1.016 210 N CA 1.134 54.161 53.050 -0.037 0.000 0.747 210 N CB -1.464 37.005 38.487 -0.029 0.000 0.895 210 N HN 0.404 nan 8.380 nan 0.000 0.543 211 T N 1.069 115.626 114.554 0.006 0.000 2.770 211 T HA 0.367 4.717 4.350 0.000 0.000 0.283 211 T C 0.001 174.688 174.700 -0.021 0.000 0.988 211 T CA -0.485 61.622 62.100 0.011 0.000 0.957 211 T CB 1.473 70.376 68.868 0.059 0.000 0.930 211 T HN 0.141 nan 8.240 nan 0.000 0.443 212 K N 3.503 123.881 120.400 -0.036 0.000 2.579 212 K HA 0.627 4.947 4.320 0.000 0.000 0.250 212 K C -1.612 174.951 176.600 -0.061 0.000 0.952 212 K CA -0.541 55.714 56.287 -0.053 0.000 0.857 212 K CB 1.316 33.786 32.500 -0.050 0.000 1.123 212 K HN 0.349 nan 8.250 nan 0.000 0.433 213 V N 3.403 123.268 119.914 -0.081 0.000 2.540 213 V HA 0.311 4.431 4.120 0.000 0.000 0.302 213 V C -1.169 174.862 176.094 -0.106 0.000 1.035 213 V CA -0.799 61.447 62.300 -0.089 0.000 0.873 213 V CB 1.981 33.740 31.823 -0.107 0.000 0.992 213 V HN 0.731 nan 8.190 nan 0.000 0.428 214 D N 3.696 124.043 120.400 -0.089 0.000 2.464 214 D HA 0.394 5.034 4.640 0.000 0.000 0.243 214 D C -0.280 175.972 176.300 -0.080 0.000 1.104 214 D CA -0.406 53.536 54.000 -0.096 0.000 0.883 214 D CB 1.503 42.262 40.800 -0.068 0.000 1.050 214 D HN 0.295 nan 8.370 nan 0.000 0.524 215 K N 1.043 121.381 120.400 -0.103 0.000 2.143 215 K HA 0.303 4.624 4.320 0.000 0.000 0.272 215 K C -0.163 176.429 176.600 -0.013 0.000 1.001 215 K CA -0.642 55.613 56.287 -0.053 0.000 0.915 215 K CB 1.155 33.626 32.500 -0.049 0.000 1.047 215 K HN 0.002 nan 8.250 nan 0.000 0.458 216 K N 3.275 123.695 120.400 0.034 0.000 2.253 216 K HA 0.225 4.546 4.320 0.000 0.000 0.277 216 K C -1.105 175.570 176.600 0.125 0.000 1.053 216 K CA -0.606 55.730 56.287 0.081 0.000 0.892 216 K CB 0.830 33.370 32.500 0.065 0.000 1.102 216 K HN 0.317 nan 8.250 nan 0.000 0.469 217 V N 5.560 125.597 119.914 0.206 0.000 2.387 217 V HA 0.092 4.212 4.120 0.000 0.000 0.260 217 V C -0.083 176.143 176.094 0.220 0.000 1.054 217 V CA 0.024 62.465 62.300 0.235 0.000 0.967 217 V CB 0.438 32.465 31.823 0.340 0.000 1.036 217 V HN 0.783 nan 8.190 nan 0.000 0.481 218 E N 6.813 127.104 120.200 0.152 0.000 2.212 218 E HA 0.440 4.790 4.350 0.000 0.000 0.268 218 E C -2.458 174.203 176.600 0.101 0.000 0.902 218 E CA -2.025 54.452 56.400 0.128 0.000 0.779 218 E CB 2.002 31.759 29.700 0.094 0.000 1.172 218 E HN 0.422 nan 8.360 nan 0.000 0.409 219 P HA -0.061 nan 4.420 nan 0.000 0.267 219 P C -0.662 176.669 177.300 0.052 0.000 1.200 219 P CA 0.180 63.319 63.100 0.065 0.000 0.772 219 P CB 0.595 32.332 31.700 0.061 0.000 0.855 220 K N 0.000 120.424 120.400 0.041 0.000 2.780 220 K HA 0.000 4.320 4.320 0.000 0.000 0.191 220 K CA 0.000 56.308 56.287 0.035 0.000 0.838 220 K CB 0.000 32.517 32.500 0.028 0.000 1.064 220 K HN 0.000 nan 8.250 nan 0.000 0.543