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 3hf3_1_C DATA FIRST_RESID 2 DATA SEQUENCE ALLFTPLELG GLRLKNRLAM SPMCQYSATL EGEVTDWHLL HYPTRALGGV DATA SEQUENCE GLILVEATAV EPLGRISPYD LGIWSEDHLP GLKELARRIR EAGAVPGIQL DATA SEQUENCE AHAGRKAGTA RPWEGGKPLG WRVVGPSPIP FDEGYPVPEP LDEAGMERIL DATA SEQUENCE QAFVEGARRA LRAGFQVIEL HMAHGYLLSS FLSPLSNQRT DAYGGSLENR DATA SEQUENCE MRFPLQVAQA VREVVPRELP LFVRVSATDW GEGGWSLEDT LAFARRLKEL DATA SEQUENCE GVDLLDCSSG GVVLRVRIPL APGFQVPFAD AVRKRVGLRT GAVGLITTPE DATA SEQUENCE QAETLLQAGS ADLVLLGRVL LRDPYFPLRA AKALGVAPEV PPQYQRGF 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.629 177.584 0.074 0.000 1.274 2 A CA 0.000 52.100 52.037 0.105 0.000 0.836 2 A CB 0.000 19.125 19.000 0.207 0.000 0.831 3 L N 1.458 122.696 121.223 0.025 0.000 2.129 3 L HA -0.210 4.131 4.340 0.001 0.000 0.212 3 L C 2.453 179.278 176.870 -0.075 0.000 1.087 3 L CA 1.607 56.441 54.840 -0.011 0.000 0.757 3 L CB -0.320 41.729 42.059 -0.017 0.000 0.896 3 L HN 0.824 nan 8.230 nan 0.000 0.434 4 L N -0.811 120.327 121.223 -0.142 0.000 2.083 4 L HA -0.159 4.181 4.340 0.001 0.000 0.209 4 L C 1.205 177.666 176.870 -0.681 0.000 1.083 4 L CA 1.809 56.407 54.840 -0.402 0.000 0.752 4 L CB -0.284 41.470 42.059 -0.509 0.000 0.899 4 L HN 0.057 nan 8.230 nan 0.000 0.433 5 F N -0.832 119.129 119.950 0.018 0.000 2.923 5 F HA 0.301 4.828 4.527 0.000 0.000 0.314 5 F C 0.743 176.546 175.800 0.006 0.000 1.196 5 F CA -0.379 57.626 58.000 0.009 0.000 1.320 5 F CB -0.560 38.438 39.000 -0.003 0.000 0.953 5 F HN -0.034 nan 8.300 nan 0.000 0.505 6 T N -1.696 112.889 114.554 0.052 0.000 2.859 6 T HA 0.586 4.937 4.350 0.001 0.000 0.281 6 T C -2.891 171.823 174.700 0.024 0.000 1.005 6 T CA -2.814 59.314 62.100 0.047 0.000 1.025 6 T CB 2.328 71.216 68.868 0.033 0.000 0.977 6 T HN -0.240 nan 8.240 nan 0.000 0.458 7 P HA 0.324 nan 4.420 nan 0.000 0.269 7 P C -1.069 176.241 177.300 0.016 0.000 1.215 7 P CA -0.606 62.510 63.100 0.026 0.000 0.780 7 P CB 0.385 32.101 31.700 0.026 0.000 0.898 8 L N 2.099 123.334 121.223 0.019 0.000 2.325 8 L HA 0.379 4.719 4.340 0.001 0.000 0.281 8 L C -0.433 176.454 176.870 0.028 0.000 1.004 8 L CA -0.291 54.561 54.840 0.019 0.000 0.823 8 L CB 1.376 43.446 42.059 0.019 0.000 1.236 8 L HN 0.222 nan 8.230 nan 0.000 0.415 9 E N 5.401 125.615 120.200 0.023 0.000 2.081 9 E HA 0.509 4.859 4.350 0.001 0.000 0.281 9 E C -1.290 175.331 176.600 0.034 0.000 0.986 9 E CA 0.010 56.426 56.400 0.027 0.000 0.796 9 E CB 0.923 30.634 29.700 0.018 0.000 1.085 9 E HN 0.524 nan 8.360 nan 0.000 0.398 10 L N 3.020 124.274 121.223 0.052 0.000 2.362 10 L HA 0.561 4.901 4.340 0.001 0.000 0.275 10 L C 1.066 177.970 176.870 0.057 0.000 0.998 10 L CA -0.658 54.224 54.840 0.071 0.000 0.820 10 L CB 1.611 43.753 42.059 0.138 0.000 1.270 10 L HN 0.794 nan 8.230 nan 0.000 0.415 11 G N 2.680 111.507 108.800 0.045 0.000 2.622 11 G HA2 -0.329 3.631 3.960 0.001 0.000 0.307 11 G HA3 -0.329 3.631 3.960 0.001 0.000 0.307 11 G C 0.779 175.691 174.900 0.020 0.000 1.226 11 G CA 0.344 45.462 45.100 0.030 0.000 0.997 11 G HN 0.986 nan 8.290 nan 0.000 0.551 12 G N -0.249 108.560 108.800 0.014 0.000 3.042 12 G HA2 0.494 4.454 3.960 0.001 0.000 0.212 12 G HA3 0.494 4.454 3.960 0.001 0.000 0.212 12 G C 0.703 175.608 174.900 0.009 0.000 1.166 12 G CA 0.297 45.402 45.100 0.009 0.000 0.767 12 G HN 0.563 nan 8.290 nan 0.000 0.546 13 L N 0.119 121.351 121.223 0.015 0.000 2.379 13 L HA 0.524 4.865 4.340 0.001 0.000 0.269 13 L C 0.328 177.210 176.870 0.020 0.000 1.084 13 L CA -0.876 53.973 54.840 0.015 0.000 0.802 13 L CB 1.605 43.675 42.059 0.018 0.000 1.175 13 L HN 0.025 nan 8.230 nan 0.000 0.448 14 R N 2.605 123.115 120.500 0.017 0.000 2.409 14 R HA 0.495 4.836 4.340 0.001 0.000 0.313 14 R C -1.271 175.044 176.300 0.025 0.000 0.953 14 R CA -0.629 55.484 56.100 0.021 0.000 0.849 14 R CB 0.970 31.279 30.300 0.015 0.000 1.171 14 R HN 0.558 nan 8.270 nan 0.000 0.458 15 L N 5.674 126.918 121.223 0.035 0.000 2.349 15 L HA 0.209 4.549 4.340 0.001 0.000 0.275 15 L C 1.645 178.537 176.870 0.036 0.000 1.115 15 L CA -0.239 54.625 54.840 0.040 0.000 0.820 15 L CB 1.402 43.494 42.059 0.056 0.000 1.135 15 L HN 0.731 nan 8.230 nan 0.000 0.445 16 K N 1.313 121.737 120.400 0.040 0.000 2.365 16 K HA -0.046 4.274 4.320 0.001 0.000 0.199 16 K C 0.021 176.663 176.600 0.072 0.000 1.045 16 K CA 0.745 57.062 56.287 0.049 0.000 0.962 16 K CB -0.024 32.504 32.500 0.046 0.000 0.759 16 K HN 0.804 nan 8.250 nan 0.000 0.469 17 N N -0.830 117.904 118.700 0.056 0.000 3.039 17 N HA 0.199 4.940 4.740 0.001 0.000 0.257 17 N C -0.651 174.838 175.510 -0.035 0.000 1.497 17 N CA -1.148 51.910 53.050 0.013 0.000 0.861 17 N CB 0.742 39.261 38.487 0.053 0.000 1.479 17 N HN -0.186 nan 8.380 nan 0.000 0.547 18 R N -0.176 120.251 120.500 -0.122 0.000 2.515 18 R HA 0.369 4.709 4.340 0.001 0.000 0.294 18 R C -0.405 175.853 176.300 -0.070 0.000 1.021 18 R CA -0.220 55.831 56.100 -0.081 0.000 1.081 18 R CB -0.761 29.480 30.300 -0.098 0.000 1.263 18 R HN 0.502 nan 8.270 nan 0.000 0.557 19 L N 1.113 122.301 121.223 -0.058 0.000 2.289 19 L HA 0.556 4.896 4.340 0.001 0.000 0.285 19 L C 0.002 176.912 176.870 0.066 0.000 1.049 19 L CA -0.717 54.131 54.840 0.014 0.000 0.804 19 L CB 1.712 43.803 42.059 0.053 0.000 1.195 19 L HN 0.018 nan 8.230 nan 0.000 0.428 20 A N 4.570 127.439 122.820 0.082 0.000 2.401 20 A HA 0.609 4.929 4.320 0.001 0.000 0.310 20 A C -0.622 177.029 177.584 0.110 0.000 1.075 20 A CA -0.664 51.437 52.037 0.106 0.000 0.746 20 A CB 1.660 20.739 19.000 0.132 0.000 1.277 20 A HN 0.761 nan 8.150 nan 0.000 0.425 21 M N 2.740 122.413 119.600 0.123 0.000 2.220 21 M HA 0.202 4.682 4.480 0.001 0.000 0.343 21 M C 0.481 176.867 176.300 0.143 0.000 1.470 21 M CA 0.153 55.533 55.300 0.134 0.000 1.161 21 M CB 0.157 32.851 32.600 0.156 0.000 1.737 21 M HN 0.810 nan 8.290 nan 0.000 0.464 22 S N 6.613 122.393 115.700 0.132 0.000 2.566 22 S HA 0.263 4.733 4.470 0.001 0.000 0.280 22 S C -2.266 172.429 174.600 0.159 0.000 1.343 22 S CA -1.047 57.232 58.200 0.133 0.000 1.036 22 S CB 0.383 63.657 63.200 0.123 0.000 0.866 22 S HN 0.538 nan 8.310 nan 0.000 0.526 23 P HA 0.173 nan 4.420 nan 0.000 0.271 23 P C -1.082 176.326 177.300 0.180 0.000 1.220 23 P CA 0.250 63.438 63.100 0.145 0.000 0.768 23 P CB 0.215 31.950 31.700 0.059 0.000 0.848 24 M N 2.810 122.550 119.600 0.233 0.000 2.098 24 M HA 0.180 4.660 4.480 0.001 0.000 0.265 24 M C -0.491 175.908 176.300 0.166 0.000 0.940 24 M CA -0.528 54.897 55.300 0.209 0.000 1.007 24 M CB 1.377 34.114 32.600 0.229 0.000 1.823 24 M HN 0.235 nan 8.290 nan 0.000 0.453 25 C N 2.770 122.095 119.300 0.042 0.000 2.378 25 C HA -0.058 4.402 4.460 0.001 0.000 0.395 25 C C 1.612 176.487 174.990 -0.192 0.000 1.476 25 C CA 0.336 59.230 59.018 -0.206 0.000 1.541 25 C CB -0.112 27.268 27.740 -0.601 0.000 2.524 25 C HN 0.742 nan 8.230 nan 0.000 0.595 26 Q N 0.633 120.348 119.800 -0.142 0.000 2.280 26 Q HA 0.111 4.452 4.340 0.001 0.000 0.228 26 Q C 0.220 176.289 176.000 0.116 0.000 0.857 26 Q CA 0.051 55.849 55.803 -0.008 0.000 0.939 26 Q CB 0.029 28.770 28.738 0.005 0.000 1.114 26 Q HN 0.897 nan 8.270 nan 0.000 0.514 27 Y N -0.019 120.374 120.300 0.156 0.000 3.225 27 Y HA -0.268 4.283 4.550 0.000 0.000 0.211 27 Y C 0.517 176.471 175.900 0.089 0.000 1.223 27 Y CA 0.938 59.112 58.100 0.124 0.000 1.284 27 Y CB -2.553 35.888 38.460 -0.032 0.000 1.367 27 Y HN -0.070 nan 8.280 nan 0.000 0.566 28 S N -2.095 113.719 115.700 0.190 0.000 3.009 28 S HA 0.620 5.090 4.470 0.001 0.000 0.254 28 S C 0.979 175.764 174.600 0.308 0.000 1.004 28 S CA -0.060 58.172 58.200 0.052 0.000 1.119 28 S CB 0.330 63.316 63.200 -0.358 0.000 1.075 28 S HN 0.610 nan 8.310 nan 0.000 0.618 29 A N 2.196 125.302 122.820 0.478 0.000 2.280 29 A HA 0.636 4.956 4.320 0.001 0.000 0.268 29 A C 0.874 178.696 177.584 0.397 0.000 1.111 29 A CA -0.242 52.066 52.037 0.452 0.000 0.814 29 A CB -0.190 18.977 19.000 0.280 0.000 1.093 29 A HN 0.387 nan 8.150 nan 0.000 0.498 30 T N -1.300 113.427 114.554 0.287 0.000 2.849 30 T HA 0.390 4.741 4.350 0.001 0.000 0.284 30 T C 1.117 175.923 174.700 0.176 0.000 1.004 30 T CA -0.364 61.884 62.100 0.247 0.000 1.021 30 T CB 0.270 69.244 68.868 0.177 0.000 1.013 30 T HN 0.405 nan 8.240 nan 0.000 0.527 31 L N 0.171 121.451 121.223 0.095 0.000 2.263 31 L HA -0.088 4.252 4.340 0.001 0.000 0.216 31 L C 2.369 179.299 176.870 0.100 0.000 1.111 31 L CA 1.261 56.094 54.840 -0.013 0.000 0.773 31 L CB -0.549 41.485 42.059 -0.043 0.000 0.906 31 L HN 0.699 nan 8.230 nan 0.000 0.439 32 E N 0.047 120.333 120.200 0.144 0.000 2.465 32 E HA 0.098 4.449 4.350 0.001 0.000 0.191 32 E C 1.374 178.133 176.600 0.265 0.000 1.053 32 E CA 0.712 57.245 56.400 0.221 0.000 0.869 32 E CB 0.523 30.300 29.700 0.129 0.000 0.977 32 E HN 0.464 nan 8.360 nan 0.000 0.483 33 G N 2.028 110.937 108.800 0.181 0.000 2.132 33 G HA2 -0.261 3.699 3.960 0.001 0.000 0.228 33 G HA3 -0.261 3.699 3.960 0.001 0.000 0.228 33 G C -0.182 174.669 174.900 -0.082 0.000 1.000 33 G CA 0.008 45.115 45.100 0.012 0.000 0.693 33 G HN 0.282 nan 8.290 nan 0.000 0.515 34 E N -0.418 119.827 120.200 0.075 0.000 2.214 34 E HA 0.549 4.900 4.350 0.001 0.000 0.274 34 E C 0.749 177.389 176.600 0.068 0.000 0.977 34 E CA -1.001 55.448 56.400 0.082 0.000 0.827 34 E CB 2.191 31.958 29.700 0.112 0.000 1.130 34 E HN 0.125 nan 8.360 nan 0.000 0.394 35 V N 2.612 122.532 119.914 0.010 0.000 2.720 35 V HA -0.022 4.098 4.120 0.001 0.000 0.307 35 V C 0.606 176.851 176.094 0.251 0.000 1.071 35 V CA 0.670 63.001 62.300 0.052 0.000 1.199 35 V CB 0.096 31.937 31.823 0.030 0.000 0.900 35 V HN 0.884 nan 8.190 nan 0.000 0.494 36 T N 0.110 114.967 114.554 0.505 0.000 2.883 36 T HA 0.370 4.720 4.350 0.001 0.000 0.284 36 T C 0.589 175.481 174.700 0.320 0.000 1.041 36 T CA -0.677 61.640 62.100 0.361 0.000 1.007 36 T CB 1.349 70.422 68.868 0.342 0.000 1.220 36 T HN 0.435 nan 8.240 nan 0.000 0.552 37 D N -0.478 120.055 120.400 0.221 0.000 2.190 37 D HA -0.099 4.541 4.640 0.001 0.000 0.200 37 D C 1.422 177.808 176.300 0.143 0.000 0.992 37 D CA 1.020 55.117 54.000 0.161 0.000 0.854 37 D CB -0.184 40.691 40.800 0.125 0.000 0.936 37 D HN 0.593 nan 8.370 nan 0.000 0.462 38 W N 1.107 122.414 121.300 0.013 0.000 2.335 38 W HA -0.247 4.413 4.660 0.000 0.000 0.311 38 W C 1.725 178.201 176.519 -0.072 0.000 1.213 38 W CA 1.639 58.921 57.345 -0.104 0.000 1.274 38 W CB -0.518 28.781 29.460 -0.267 0.000 1.148 38 W HN 0.248 nan 8.180 nan 0.000 0.498 39 H N -0.035 119.174 119.070 0.232 0.000 2.423 39 H HA -0.069 4.487 4.556 0.000 0.000 0.297 39 H C 2.317 177.770 175.328 0.208 0.000 1.075 39 H CA 1.986 58.200 56.048 0.278 0.000 1.342 39 H CB -0.683 29.331 29.762 0.420 0.000 1.395 39 H HN 0.098 nan 8.280 nan 0.000 0.530 40 L N -0.079 121.289 121.223 0.242 0.000 2.291 40 L HA -0.095 4.245 4.340 0.001 0.000 0.214 40 L C 1.875 178.774 176.870 0.047 0.000 1.120 40 L CA 0.323 55.252 54.840 0.150 0.000 0.799 40 L CB -0.053 42.079 42.059 0.121 0.000 0.925 40 L HN 0.279 nan 8.230 nan 0.000 0.446 41 L N -1.081 120.103 121.223 -0.065 0.000 2.221 41 L HA -0.063 4.278 4.340 0.001 0.000 0.202 41 L C 2.481 179.237 176.870 -0.191 0.000 1.074 41 L CA 1.571 56.324 54.840 -0.145 0.000 0.795 41 L CB -0.598 41.314 42.059 -0.246 0.000 0.960 41 L HN 0.145 nan 8.230 nan 0.000 0.458 42 H N -1.203 117.581 119.070 -0.478 0.000 2.267 42 H HA -0.218 4.338 4.556 0.000 0.000 0.297 42 H C 1.882 177.037 175.328 -0.289 0.000 1.080 42 H CA 2.740 58.463 56.048 -0.542 0.000 1.278 42 H CB -0.411 28.868 29.762 -0.805 0.000 1.365 42 H HN 0.397 nan 8.280 nan 0.000 0.489 43 Y N -0.316 119.934 120.300 -0.082 0.000 2.220 43 Y HA 0.023 4.573 4.550 0.000 0.000 0.291 43 Y C -0.511 175.349 175.900 -0.066 0.000 1.129 43 Y CA 0.870 58.910 58.100 -0.101 0.000 1.161 43 Y CB -1.383 37.117 38.460 0.067 0.000 0.997 43 Y HN 0.383 nan 8.280 nan 0.000 0.522 44 P HA -0.087 nan 4.420 nan 0.000 0.221 44 P C 1.511 178.839 177.300 0.046 0.000 1.150 44 P CA 1.846 64.985 63.100 0.065 0.000 0.800 44 P CB -0.061 31.668 31.700 0.049 0.000 0.787 45 T N -0.214 114.357 114.554 0.029 0.000 2.665 45 T HA -0.186 4.165 4.350 0.001 0.000 0.268 45 T C 1.811 176.590 174.700 0.131 0.000 1.035 45 T CA 1.566 63.726 62.100 0.099 0.000 1.151 45 T CB -0.448 68.443 68.868 0.038 0.000 0.862 45 T HN 0.036 nan 8.240 nan 0.000 0.438 46 R N 0.989 121.512 120.500 0.038 0.000 2.148 46 R HA 0.241 4.581 4.340 0.001 0.000 0.223 46 R C 2.500 178.837 176.300 0.061 0.000 1.088 46 R CA 1.017 57.157 56.100 0.068 0.000 0.985 46 R CB -0.706 29.604 30.300 0.016 0.000 0.880 46 R HN 0.399 nan 8.270 nan 0.000 0.451 47 A N 0.429 123.277 122.820 0.047 0.000 1.930 47 A HA -0.073 4.247 4.320 0.001 0.000 0.217 47 A C 2.032 179.597 177.584 -0.032 0.000 1.175 47 A CA 1.014 53.065 52.037 0.022 0.000 0.627 47 A CB -0.475 18.541 19.000 0.026 0.000 0.815 47 A HN 0.218 nan 8.150 nan 0.000 0.443 48 L N -0.698 120.493 121.223 -0.053 0.000 2.141 48 L HA -0.110 4.230 4.340 0.001 0.000 0.209 48 L C 2.666 179.332 176.870 -0.341 0.000 1.094 48 L CA 0.939 55.682 54.840 -0.161 0.000 0.763 48 L CB -0.641 41.352 42.059 -0.110 0.000 0.908 48 L HN 0.514 nan 8.230 nan 0.000 0.437 49 G N -1.034 107.595 108.800 -0.285 0.000 2.498 49 G HA2 0.045 4.005 3.960 0.001 0.000 0.219 49 G HA3 0.045 4.005 3.960 0.001 0.000 0.219 49 G C 1.227 176.086 174.900 -0.069 0.000 1.119 49 G CA 0.759 45.702 45.100 -0.263 0.000 0.766 49 G HN 0.564 nan 8.290 nan 0.000 0.552 50 G N -1.462 107.316 108.800 -0.037 0.000 2.205 50 G HA2 -0.090 3.870 3.960 0.001 0.000 0.180 50 G HA3 -0.090 3.870 3.960 0.001 0.000 0.180 50 G C 0.474 175.437 174.900 0.104 0.000 1.004 50 G CA 0.300 45.412 45.100 0.020 0.000 0.670 50 G HN 1.326 nan 8.290 nan 0.000 0.496 51 V N -0.262 119.720 119.914 0.114 0.000 2.999 51 V HA 0.651 4.772 4.120 0.001 0.000 0.307 51 V C 1.624 177.772 176.094 0.090 0.000 1.084 51 V CA 0.988 63.362 62.300 0.123 0.000 1.155 51 V CB 1.190 33.085 31.823 0.120 0.000 0.975 51 V HN 0.912 nan 8.190 nan 0.000 0.490 52 G N 2.189 111.040 108.800 0.085 0.000 2.603 52 G HA2 0.284 4.245 3.960 0.001 0.000 0.214 52 G HA3 0.284 4.245 3.960 0.001 0.000 0.214 52 G C 0.055 174.990 174.900 0.060 0.000 1.140 52 G CA 0.713 45.852 45.100 0.065 0.000 0.800 52 G HN 0.860 nan 8.290 nan 0.000 0.533 53 L N 0.446 121.714 121.223 0.075 0.000 2.470 53 L HA 0.593 4.934 4.340 0.001 0.000 0.268 53 L C -1.324 175.597 176.870 0.085 0.000 0.964 53 L CA -0.854 54.030 54.840 0.072 0.000 0.839 53 L CB 1.941 44.053 42.059 0.088 0.000 1.276 53 L HN -0.070 nan 8.230 nan 0.000 0.403 54 I N 5.811 126.426 120.570 0.075 0.000 2.331 54 I HA 0.326 4.497 4.170 0.001 0.000 0.292 54 I C -0.652 175.497 176.117 0.053 0.000 0.998 54 I CA -0.536 60.819 61.300 0.092 0.000 1.267 54 I CB 1.441 39.504 38.000 0.104 0.000 1.386 54 I HN 0.512 nan 8.210 nan 0.000 0.476 55 L N 7.368 128.629 121.223 0.064 0.000 2.272 55 L HA 0.335 4.675 4.340 0.001 0.000 0.284 55 L C -0.132 176.739 176.870 0.001 0.000 1.045 55 L CA -0.754 54.087 54.840 0.002 0.000 0.842 55 L CB 1.197 43.275 42.059 0.031 0.000 1.224 55 L HN 0.315 nan 8.230 nan 0.000 0.430 56 V N 3.740 123.553 119.914 -0.169 0.000 2.720 56 V HA -0.102 4.018 4.120 0.001 0.000 0.307 56 V C 0.946 177.013 176.094 -0.045 0.000 1.071 56 V CA -0.253 61.881 62.300 -0.276 0.000 1.199 56 V CB 0.196 31.736 31.823 -0.472 0.000 0.900 56 V HN 0.869 nan 8.190 nan 0.000 0.494 57 E N 4.203 124.505 120.200 0.170 0.000 2.570 57 E HA 0.011 4.362 4.350 0.001 0.000 0.274 57 E C 0.358 176.971 176.600 0.022 0.000 1.073 57 E CA -0.019 56.464 56.400 0.137 0.000 1.005 57 E CB 0.403 30.223 29.700 0.200 0.000 1.008 57 E HN 0.865 nan 8.360 nan 0.000 0.460 58 A N 2.687 125.528 122.820 0.035 0.000 2.573 58 A HA 0.067 4.387 4.320 0.001 0.000 0.250 58 A C -0.093 177.470 177.584 -0.035 0.000 1.049 58 A CA 0.541 52.599 52.037 0.035 0.000 0.767 58 A CB -0.224 18.840 19.000 0.106 0.000 0.965 58 A HN 0.519 nan 8.150 nan 0.000 0.514 59 T N 2.805 117.317 114.554 -0.070 0.000 2.791 59 T HA 0.548 4.898 4.350 0.001 0.000 0.288 59 T C 0.349 174.983 174.700 -0.111 0.000 0.999 59 T CA 0.361 62.383 62.100 -0.129 0.000 0.952 59 T CB 1.279 70.019 68.868 -0.213 0.000 0.938 59 T HN 1.092 nan 8.240 nan 0.000 0.444 60 A N 2.677 125.458 122.820 -0.065 0.000 2.488 60 A HA 0.365 4.685 4.320 0.001 0.000 0.249 60 A C 1.637 179.237 177.584 0.026 0.000 1.083 60 A CA -0.452 51.581 52.037 -0.008 0.000 0.768 60 A CB 0.041 19.116 19.000 0.126 0.000 1.017 60 A HN 0.966 nan 8.150 nan 0.000 0.496 61 V N 0.132 119.974 119.914 -0.120 0.000 2.951 61 V HA 0.105 4.225 4.120 0.001 0.000 0.255 61 V C 0.547 176.691 176.094 0.083 0.000 1.088 61 V CA 1.478 63.712 62.300 -0.111 0.000 1.109 61 V CB -1.459 30.072 31.823 -0.487 0.000 0.724 61 V HN 0.914 nan 8.190 nan 0.000 0.471 62 E N -0.964 119.239 120.200 0.004 0.000 2.416 62 E HA 0.458 4.808 4.350 0.001 0.000 0.273 62 E C -2.653 173.633 176.600 -0.524 0.000 0.935 62 E CA -2.131 54.163 56.400 -0.176 0.000 0.784 62 E CB 1.638 31.239 29.700 -0.165 0.000 1.301 62 E HN -0.117 nan 8.360 nan 0.000 0.454 63 P HA -0.125 nan 4.420 nan 0.000 0.218 63 P C 1.284 178.227 177.300 -0.595 0.000 1.148 63 P CA 0.975 63.380 63.100 -1.157 0.000 0.822 63 P CB 0.204 31.194 31.700 -1.185 0.000 0.784 64 L N -1.678 119.255 121.223 -0.484 0.000 2.492 64 L HA 0.104 4.444 4.340 0.001 0.000 0.223 64 L C 1.755 178.502 176.870 -0.205 0.000 1.132 64 L CA 0.805 55.469 54.840 -0.293 0.000 0.850 64 L CB -0.642 41.310 42.059 -0.179 0.000 0.966 64 L HN 0.050 nan 8.230 nan 0.000 0.454 65 G N -0.410 108.082 108.800 -0.513 0.000 3.141 65 G HA2 0.039 4.000 3.960 0.001 0.000 0.218 65 G HA3 0.039 4.000 3.960 0.001 0.000 0.218 65 G C 0.618 175.342 174.900 -0.294 0.000 1.170 65 G CA -0.462 44.087 45.100 -0.919 0.000 0.769 65 G HN 0.206 nan 8.290 nan 0.000 0.546 66 R N -0.369 120.128 120.500 -0.006 0.000 2.641 66 R HA 0.353 4.693 4.340 0.001 0.000 0.269 66 R C 1.051 177.406 176.300 0.093 0.000 1.074 66 R CA -0.411 55.764 56.100 0.126 0.000 1.133 66 R CB 1.100 31.578 30.300 0.297 0.000 1.029 66 R HN 0.086 nan 8.270 nan 0.000 0.488 67 I N 0.143 120.725 120.570 0.019 0.000 2.162 67 I HA -0.162 4.009 4.170 0.001 0.000 0.238 67 I C 1.208 177.307 176.117 -0.029 0.000 1.076 67 I CA 1.080 62.384 61.300 0.008 0.000 1.353 67 I CB -0.163 37.878 38.000 0.068 0.000 1.063 67 I HN 0.603 nan 8.210 nan 0.000 0.408 68 S N -0.281 115.479 115.700 0.101 0.000 2.638 68 S HA 0.407 4.877 4.470 0.001 0.000 0.302 68 S C -2.221 172.477 174.600 0.162 0.000 1.096 68 S CA -1.397 56.850 58.200 0.079 0.000 0.953 68 S CB 1.604 64.948 63.200 0.239 0.000 1.107 68 S HN -0.177 nan 8.310 nan 0.000 0.503 69 P HA 0.054 nan 4.420 nan 0.000 0.231 69 P C -0.328 176.836 177.300 -0.226 0.000 1.158 69 P CA 1.018 64.098 63.100 -0.033 0.000 0.763 69 P CB -0.282 31.250 31.700 -0.279 0.000 0.805 70 Y N -1.861 118.544 120.300 0.175 0.000 2.641 70 Y HA 0.223 4.773 4.550 0.000 0.000 0.248 70 Y C 0.417 176.418 175.900 0.167 0.000 1.170 70 Y CA -0.948 57.251 58.100 0.166 0.000 1.201 70 Y CB -0.253 38.288 38.460 0.134 0.000 1.232 70 Y HN -0.162 nan 8.280 nan 0.000 0.537 71 D N 0.891 121.436 120.400 0.242 0.000 2.399 71 D HA 0.109 4.749 4.640 0.001 0.000 0.241 71 D C 0.225 176.574 176.300 0.083 0.000 1.133 71 D CA 0.079 54.157 54.000 0.129 0.000 0.890 71 D CB 0.916 41.773 40.800 0.095 0.000 1.201 71 D HN 0.069 nan 8.370 nan 0.000 0.432 72 L N 1.221 122.442 121.223 -0.004 0.000 2.559 72 L HA 0.232 4.572 4.340 0.001 0.000 0.282 72 L C 1.229 177.942 176.870 -0.262 0.000 1.232 72 L CA 0.341 55.078 54.840 -0.171 0.000 0.885 72 L CB 0.049 41.980 42.059 -0.212 0.000 1.131 72 L HN 0.369 nan 8.230 nan 0.000 0.498 73 G N 2.721 111.146 108.800 -0.625 0.000 2.600 73 G HA2 0.652 4.613 3.960 0.001 0.000 0.303 73 G HA3 0.652 4.613 3.960 0.001 0.000 0.303 73 G C -0.352 173.778 174.900 -1.284 0.000 1.253 73 G CA -0.388 44.148 45.100 -0.941 0.000 0.974 73 G HN 0.664 nan 8.290 nan 0.000 0.483 74 I N -0.208 119.876 120.570 -0.809 0.000 3.809 74 I HA 0.202 4.372 4.170 0.001 0.000 0.325 74 I C 0.764 176.831 176.117 -0.083 0.000 1.447 74 I CA -0.593 60.447 61.300 -0.434 0.000 1.027 74 I CB 0.137 37.983 38.000 -0.258 0.000 1.567 74 I HN 0.694 nan 8.210 nan 0.000 0.616 75 W N 0.952 122.308 121.300 0.093 0.000 3.077 75 W HA 0.393 5.053 4.660 0.000 0.000 0.245 75 W C 0.483 177.067 176.519 0.109 0.000 1.316 75 W CA -0.108 57.282 57.345 0.076 0.000 1.537 75 W CB -0.570 28.908 29.460 0.031 0.000 1.131 75 W HN 0.157 nan 8.180 nan 0.000 0.695 76 S N 0.167 115.890 115.700 0.038 0.000 2.541 76 S HA 0.244 4.715 4.470 0.001 0.000 0.280 76 S C 0.536 175.066 174.600 -0.117 0.000 1.112 76 S CA -0.467 57.684 58.200 -0.081 0.000 0.925 76 S CB 1.665 64.668 63.200 -0.329 0.000 1.067 76 S HN 0.011 nan 8.310 nan 0.000 0.479 77 E N 2.115 122.278 120.200 -0.063 0.000 2.265 77 E HA -0.081 4.269 4.350 0.001 0.000 0.196 77 E C 0.754 177.301 176.600 -0.088 0.000 0.996 77 E CA 1.507 57.880 56.400 -0.046 0.000 0.832 77 E CB -0.009 29.677 29.700 -0.023 0.000 0.756 77 E HN 0.673 nan 8.360 nan 0.000 0.491 78 D N -1.223 119.070 120.400 -0.178 0.000 2.348 78 D HA -0.087 4.554 4.640 0.001 0.000 0.216 78 D C 0.967 177.134 176.300 -0.223 0.000 0.970 78 D CA 0.615 54.497 54.000 -0.196 0.000 0.889 78 D CB -0.176 40.491 40.800 -0.221 0.000 0.912 78 D HN 0.519 nan 8.370 nan 0.000 0.524 79 H N -0.163 118.812 119.070 -0.158 0.000 2.502 79 H HA 0.107 4.664 4.556 0.001 0.000 0.283 79 H C 2.216 177.483 175.328 -0.101 0.000 1.015 79 H CA -0.039 55.901 56.048 -0.178 0.000 1.298 79 H CB 0.359 29.943 29.762 -0.297 0.000 1.411 79 H HN 0.041 nan 8.280 nan 0.000 0.556 80 L N 0.791 122.033 121.223 0.032 0.000 1.978 80 L HA -0.173 4.167 4.340 0.001 0.000 0.218 80 L C -0.477 176.401 176.870 0.014 0.000 1.075 80 L CA 1.633 56.486 54.840 0.021 0.000 0.767 80 L CB -0.921 41.140 42.059 0.004 0.000 0.890 80 L HN 0.294 nan 8.230 nan 0.000 0.434 81 P HA -0.127 nan 4.420 nan 0.000 0.216 81 P C 1.419 178.724 177.300 0.009 0.000 1.150 81 P CA 1.717 64.818 63.100 0.001 0.000 0.837 81 P CB -0.177 31.523 31.700 -0.000 0.000 0.786 82 G N -0.433 108.380 108.800 0.022 0.000 2.394 82 G HA2 -0.184 3.776 3.960 0.001 0.000 0.214 82 G HA3 -0.184 3.776 3.960 0.001 0.000 0.214 82 G C 1.504 176.421 174.900 0.028 0.000 1.176 82 G CA 0.399 45.518 45.100 0.032 0.000 0.786 82 G HN 0.201 nan 8.290 nan 0.000 0.533 83 L N 0.032 121.277 121.223 0.037 0.000 2.046 83 L HA -0.052 4.288 4.340 0.001 0.000 0.208 83 L C 2.865 179.740 176.870 0.009 0.000 1.077 83 L CA 1.293 56.188 54.840 0.092 0.000 0.747 83 L CB -0.273 41.883 42.059 0.162 0.000 0.896 83 L HN 0.162 nan 8.230 nan 0.000 0.432 84 K N -0.067 120.316 120.400 -0.028 0.000 2.063 84 K HA -0.264 4.056 4.320 0.001 0.000 0.208 84 K C 2.110 178.641 176.600 -0.115 0.000 1.048 84 K CA 1.793 58.019 56.287 -0.100 0.000 0.928 84 K CB 0.036 32.502 32.500 -0.058 0.000 0.713 84 K HN 0.100 nan 8.250 nan 0.000 0.442 85 E N 0.820 120.987 120.200 -0.055 0.000 2.152 85 E HA -0.157 4.193 4.350 0.001 0.000 0.192 85 E C 1.761 178.335 176.600 -0.043 0.000 0.983 85 E CA 0.659 57.036 56.400 -0.039 0.000 0.818 85 E CB -0.172 29.528 29.700 -0.000 0.000 0.758 85 E HN 0.179 nan 8.360 nan 0.000 0.467 86 L N 0.367 121.570 121.223 -0.033 0.000 1.994 86 L HA 0.029 4.370 4.340 0.001 0.000 0.208 86 L C 2.224 179.011 176.870 -0.138 0.000 1.071 86 L CA 2.338 57.172 54.840 -0.011 0.000 0.745 86 L CB -1.183 40.914 42.059 0.064 0.000 0.892 86 L HN 0.175 nan 8.230 nan 0.000 0.431 87 A N -0.447 122.146 122.820 -0.378 0.000 1.933 87 A HA -0.237 4.084 4.320 0.001 0.000 0.218 87 A C 2.545 179.931 177.584 -0.329 0.000 1.175 87 A CA 1.730 53.382 52.037 -0.641 0.000 0.628 87 A CB -0.666 17.586 19.000 -1.247 0.000 0.814 87 A HN 0.525 nan 8.150 nan 0.000 0.444 88 R N -0.493 119.867 120.500 -0.233 0.000 2.081 88 R HA -0.094 4.246 4.340 0.001 0.000 0.235 88 R C 2.293 178.536 176.300 -0.097 0.000 1.131 88 R CA 1.554 57.567 56.100 -0.146 0.000 0.960 88 R CB -0.228 30.009 30.300 -0.106 0.000 0.856 88 R HN 0.494 nan 8.270 nan 0.000 0.436 89 R N 0.001 120.459 120.500 -0.070 0.000 2.115 89 R HA -0.001 4.340 4.340 0.001 0.000 0.226 89 R C 2.292 178.579 176.300 -0.022 0.000 1.100 89 R CA 1.254 57.336 56.100 -0.030 0.000 0.980 89 R CB -0.188 30.115 30.300 0.004 0.000 0.875 89 R HN 0.282 nan 8.270 nan 0.000 0.445 90 I N 0.281 120.831 120.570 -0.033 0.000 2.127 90 I HA -0.328 3.842 4.170 0.001 0.000 0.241 90 I C 2.720 178.813 176.117 -0.040 0.000 1.075 90 I CA 1.399 62.687 61.300 -0.020 0.000 1.334 90 I CB -0.281 37.701 38.000 -0.029 0.000 1.040 90 I HN 0.126 nan 8.210 nan 0.000 0.405 91 R N 1.122 121.578 120.500 -0.074 0.000 2.091 91 R HA -0.251 4.089 4.340 0.001 0.000 0.238 91 R C 2.299 178.566 176.300 -0.054 0.000 1.136 91 R CA 2.048 58.108 56.100 -0.067 0.000 0.959 91 R CB -0.297 29.948 30.300 -0.091 0.000 0.856 91 R HN 0.473 nan 8.270 nan 0.000 0.437 92 E N -0.312 119.856 120.200 -0.055 0.000 2.268 92 E HA -0.150 4.201 4.350 0.001 0.000 0.195 92 E C 1.150 177.722 176.600 -0.047 0.000 0.995 92 E CA 1.154 57.525 56.400 -0.049 0.000 0.836 92 E CB -0.015 29.658 29.700 -0.045 0.000 0.763 92 E HN 0.470 nan 8.360 nan 0.000 0.491 93 A N 0.041 122.836 122.820 -0.040 0.000 2.275 93 A HA 0.370 4.691 4.320 0.001 0.000 0.212 93 A C 1.611 179.166 177.584 -0.048 0.000 1.201 93 A CA 0.662 52.673 52.037 -0.044 0.000 0.843 93 A CB 0.060 19.045 19.000 -0.025 0.000 0.873 93 A HN 0.503 nan 8.150 nan 0.000 0.492 94 G N -2.535 106.240 108.800 -0.041 0.000 2.205 94 G HA2 0.234 4.194 3.960 0.001 0.000 0.180 94 G HA3 0.234 4.194 3.960 0.001 0.000 0.180 94 G C 0.251 175.139 174.900 -0.020 0.000 1.004 94 G CA 0.007 45.084 45.100 -0.038 0.000 0.670 94 G HN 1.440 nan 8.290 nan 0.000 0.496 95 A N -0.117 122.697 122.820 -0.010 0.000 2.311 95 A HA 0.859 5.179 4.320 0.001 0.000 0.334 95 A C 0.348 177.930 177.584 -0.003 0.000 1.139 95 A CA -0.273 51.768 52.037 0.008 0.000 0.830 95 A CB 1.649 20.666 19.000 0.029 0.000 1.234 95 A HN 1.079 nan 8.150 nan 0.000 0.483 96 V N 3.341 123.258 119.914 0.006 0.000 2.555 96 V HA 0.285 4.405 4.120 0.001 0.000 0.286 96 V C -1.940 174.159 176.094 0.007 0.000 1.044 96 V CA -0.768 61.529 62.300 -0.004 0.000 1.026 96 V CB 0.985 32.809 31.823 0.003 0.000 0.981 96 V HN 0.799 nan 8.190 nan 0.000 0.480 97 P HA 0.490 nan 4.420 nan 0.000 0.296 97 P C -0.265 177.179 177.300 0.240 0.000 1.306 97 P CA 0.008 63.144 63.100 0.060 0.000 0.818 97 P CB 2.042 33.644 31.700 -0.164 0.000 0.969 98 G N 2.336 111.284 108.800 0.247 0.000 2.866 98 G HA2 0.757 4.718 3.960 0.001 0.000 0.289 98 G HA3 0.757 4.718 3.960 0.001 0.000 0.289 98 G C -1.807 172.964 174.900 -0.215 0.000 1.396 98 G CA -0.816 44.338 45.100 0.089 0.000 0.848 98 G HN 0.580 nan 8.290 nan 0.000 0.515 99 I N -0.868 119.459 120.570 -0.405 0.000 2.785 99 I HA 0.381 4.551 4.170 0.001 0.000 0.293 99 I C -1.307 174.619 176.117 -0.318 0.000 1.446 99 I CA -0.654 60.315 61.300 -0.552 0.000 1.028 99 I CB 2.364 39.661 38.000 -1.171 0.000 1.349 99 I HN 0.563 nan 8.210 nan 0.000 0.438 100 Q N 7.363 127.038 119.800 -0.210 0.000 2.340 100 Q HA 0.509 4.849 4.340 0.001 0.000 0.259 100 Q C -1.706 174.266 176.000 -0.046 0.000 0.964 100 Q CA -0.725 55.023 55.803 -0.091 0.000 0.900 100 Q CB 1.277 29.983 28.738 -0.053 0.000 1.228 100 Q HN 0.649 nan 8.270 nan 0.000 0.449 101 L N 3.088 124.332 121.223 0.035 0.000 2.331 101 L HA 0.654 4.995 4.340 0.001 0.000 0.278 101 L C -0.136 176.907 176.870 0.287 0.000 1.106 101 L CA -0.450 54.454 54.840 0.107 0.000 0.824 101 L CB 1.106 43.302 42.059 0.230 0.000 1.142 101 L HN 0.718 nan 8.230 nan 0.000 0.443 102 A N 2.915 125.808 122.820 0.121 0.000 2.515 102 A HA 0.689 5.010 4.320 0.001 0.000 0.296 102 A C -1.478 176.144 177.584 0.062 0.000 1.094 102 A CA -0.478 51.669 52.037 0.182 0.000 0.718 102 A CB 1.826 20.877 19.000 0.085 0.000 1.307 102 A HN 0.757 nan 8.150 nan 0.000 0.408 103 H N 1.109 120.213 119.070 0.058 0.000 3.018 103 H HA 0.524 5.080 4.556 0.001 0.000 0.334 103 H C 0.584 175.924 175.328 0.020 0.000 0.983 103 H CA 0.177 56.231 56.048 0.010 0.000 1.363 103 H CB 1.876 31.689 29.762 0.085 0.000 1.668 103 H HN 0.790 nan 8.280 nan 0.000 0.513 104 A N 3.816 126.653 122.820 0.027 0.000 2.070 104 A HA 0.096 4.416 4.320 0.001 0.000 0.220 104 A C 1.692 179.492 177.584 0.360 0.000 1.159 104 A CA 1.491 53.578 52.037 0.083 0.000 0.656 104 A CB -0.667 18.315 19.000 -0.029 0.000 0.800 104 A HN 1.187 nan 8.150 nan 0.000 0.453 105 G N 0.157 109.269 108.800 0.520 0.000 2.574 105 G HA2 -0.442 3.518 3.960 0.001 0.000 0.286 105 G HA3 -0.442 3.518 3.960 0.001 0.000 0.286 105 G C 0.906 175.957 174.900 0.252 0.000 1.212 105 G CA 1.261 46.593 45.100 0.387 0.000 0.979 105 G HN 1.257 nan 8.290 nan 0.000 0.557 106 R N 0.841 121.436 120.500 0.158 0.000 2.357 106 R HA 0.168 4.508 4.340 0.001 0.000 0.202 106 R C 1.607 177.959 176.300 0.087 0.000 1.047 106 R CA 1.771 57.942 56.100 0.118 0.000 1.034 106 R CB -0.188 30.159 30.300 0.078 0.000 0.875 106 R HN 0.469 nan 8.270 nan 0.000 0.473 107 K N 0.536 120.972 120.400 0.059 0.000 2.373 107 K HA 0.276 4.596 4.320 0.001 0.000 0.202 107 K C 0.165 176.845 176.600 0.134 0.000 1.025 107 K CA 0.020 56.306 56.287 -0.000 0.000 1.115 107 K CB 1.140 33.484 32.500 -0.259 0.000 0.858 107 K HN 0.231 nan 8.250 nan 0.000 0.525 108 A N 0.932 123.841 122.820 0.148 0.000 2.429 108 A HA 0.432 4.752 4.320 0.001 0.000 0.242 108 A C 0.947 178.461 177.584 -0.117 0.000 1.088 108 A CA 0.596 52.689 52.037 0.093 0.000 0.784 108 A CB -0.420 18.713 19.000 0.222 0.000 1.038 108 A HN 0.456 nan 8.150 nan 0.000 0.501 109 G N 0.733 109.211 108.800 -0.536 0.000 2.370 109 G HA2 0.056 4.016 3.960 0.001 0.000 0.295 109 G HA3 0.056 4.016 3.960 0.001 0.000 0.295 109 G C 0.159 174.560 174.900 -0.832 0.000 1.045 109 G CA 0.618 44.809 45.100 -1.514 0.000 1.199 109 G HN 2.079 nan 8.290 nan 0.000 0.513 110 T N -1.976 112.275 114.554 -0.505 0.000 2.942 110 T HA 0.896 5.247 4.350 0.001 0.000 0.289 110 T C 0.598 175.117 174.700 -0.302 0.000 1.044 110 T CA 0.013 61.909 62.100 -0.340 0.000 1.023 110 T CB 2.240 71.006 68.868 -0.169 0.000 1.123 110 T HN 1.790 nan 8.240 nan 0.000 0.512 111 A N 1.547 124.208 122.820 -0.266 0.000 2.406 111 A HA 0.482 4.802 4.320 0.001 0.000 0.243 111 A C 0.717 178.086 177.584 -0.358 0.000 1.082 111 A CA -0.623 51.264 52.037 -0.250 0.000 0.786 111 A CB -0.226 18.638 19.000 -0.227 0.000 1.029 111 A HN 0.896 nan 8.150 nan 0.000 0.495 112 R N 1.114 121.328 120.500 -0.476 0.000 2.705 112 R HA -0.015 4.326 4.340 0.001 0.000 0.264 112 R C -1.782 174.019 176.300 -0.832 0.000 0.988 112 R CA -0.270 55.264 56.100 -0.943 0.000 1.103 112 R CB -0.133 29.314 30.300 -1.423 0.000 0.950 112 R HN 0.477 nan 8.270 nan 0.000 0.427 113 P HA -0.125 nan 4.420 nan 0.000 0.221 113 P C 0.273 177.490 177.300 -0.139 0.000 1.150 113 P CA 1.139 64.026 63.100 -0.356 0.000 0.800 113 P CB 0.079 31.663 31.700 -0.193 0.000 0.787 114 W N -1.013 120.169 121.300 -0.197 0.000 3.316 114 W HA 0.353 5.014 4.660 0.000 0.000 0.327 114 W C 0.435 176.879 176.519 -0.126 0.000 1.232 114 W CA -0.149 57.112 57.345 -0.139 0.000 1.805 114 W CB -0.837 28.540 29.460 -0.137 0.000 1.090 114 W HN -0.104 nan 8.180 nan 0.000 0.654 115 E N 0.625 120.566 120.200 -0.431 0.000 2.496 115 E HA 0.286 4.636 4.350 0.001 0.000 0.200 115 E C 1.654 178.141 176.600 -0.188 0.000 1.016 115 E CA 0.291 56.530 56.400 -0.269 0.000 0.962 115 E CB 0.295 29.790 29.700 -0.342 0.000 1.071 115 E HN 0.394 nan 8.360 nan 0.000 0.457 116 G N 0.490 109.199 108.800 -0.151 0.000 2.199 116 G HA2 -0.336 3.625 3.960 0.001 0.000 0.254 116 G HA3 -0.336 3.625 3.960 0.001 0.000 0.254 116 G C 0.981 175.805 174.900 -0.128 0.000 0.982 116 G CA -0.046 44.992 45.100 -0.104 0.000 0.632 116 G HN 0.717 nan 8.290 nan 0.000 0.529 117 G N -0.461 108.222 108.800 -0.194 0.000 2.258 117 G HA2 -0.246 3.715 3.960 0.001 0.000 0.274 117 G HA3 -0.246 3.715 3.960 0.001 0.000 0.274 117 G C 0.416 175.218 174.900 -0.163 0.000 1.021 117 G CA 1.276 46.263 45.100 -0.189 0.000 0.798 117 G HN 0.903 nan 8.290 nan 0.000 0.507 118 K N 0.293 120.586 120.400 -0.178 0.000 2.202 118 K HA 0.418 4.738 4.320 0.001 0.000 0.264 118 K C -1.939 174.495 176.600 -0.277 0.000 1.010 118 K CA -2.572 53.588 56.287 -0.212 0.000 0.940 118 K CB 0.150 32.548 32.500 -0.170 0.000 0.983 118 K HN 0.061 nan 8.250 nan 0.000 0.475 119 P HA 0.014 nan 4.420 nan 0.000 0.266 119 P C 0.306 177.435 177.300 -0.286 0.000 1.193 119 P CA 0.293 63.166 63.100 -0.377 0.000 0.770 119 P CB 0.395 31.835 31.700 -0.434 0.000 0.836 120 L N 1.129 122.146 121.223 -0.344 0.000 2.664 120 L HA 0.307 4.648 4.340 0.001 0.000 0.233 120 L C 1.375 178.189 176.870 -0.093 0.000 1.113 120 L CA 0.558 55.242 54.840 -0.259 0.000 0.896 120 L CB -0.309 41.510 42.059 -0.401 0.000 1.163 120 L HN 0.712 nan 8.230 nan 0.000 0.497 121 G N -1.189 107.568 108.800 -0.071 0.000 2.167 121 G HA2 -0.203 3.757 3.960 0.001 0.000 0.194 121 G HA3 -0.203 3.757 3.960 0.001 0.000 0.194 121 G C -0.376 174.672 174.900 0.246 0.000 1.027 121 G CA -0.705 44.439 45.100 0.073 0.000 0.717 121 G HN 0.047 nan 8.290 nan 0.000 0.501 122 W N -0.080 121.212 121.300 -0.013 0.000 2.141 122 W HA 0.631 5.292 4.660 0.001 0.000 0.354 122 W C 1.190 177.708 176.519 -0.001 0.000 1.297 122 W CA -1.340 55.995 57.345 -0.016 0.000 1.380 122 W CB 0.375 29.822 29.460 -0.021 0.000 1.168 122 W HN 0.053 nan 8.180 nan 0.000 0.639 123 R N 1.998 122.618 120.500 0.200 0.000 3.701 123 R HA 0.199 4.540 4.340 0.001 0.000 0.210 123 R C -0.132 176.252 176.300 0.140 0.000 1.598 123 R CA -0.259 55.911 56.100 0.116 0.000 1.427 123 R CB -0.518 29.802 30.300 0.033 0.000 1.339 123 R HN 0.275 nan 8.270 nan 0.000 0.720 124 V N 0.270 120.296 119.914 0.187 0.000 2.881 124 V HA 0.405 4.525 4.120 0.001 0.000 0.303 124 V C 0.541 176.727 176.094 0.154 0.000 1.070 124 V CA -0.671 61.750 62.300 0.202 0.000 1.074 124 V CB 1.320 33.274 31.823 0.218 0.000 1.012 124 V HN 0.192 nan 8.190 nan 0.000 0.482 125 V N 1.175 121.196 119.914 0.179 0.000 3.096 125 V HA 1.135 5.256 4.120 0.001 0.000 0.319 125 V C 0.410 176.573 176.094 0.115 0.000 1.103 125 V CA 0.138 62.515 62.300 0.127 0.000 1.016 125 V CB 1.006 32.897 31.823 0.113 0.000 1.090 125 V HN 1.764 nan 8.190 nan 0.000 0.449 126 G N -0.049 108.785 108.800 0.056 0.000 2.441 126 G HA2 0.567 4.527 3.960 0.001 0.000 0.294 126 G HA3 0.567 4.527 3.960 0.001 0.000 0.294 126 G C -2.824 171.975 174.900 -0.167 0.000 1.393 126 G CA 0.003 45.095 45.100 -0.013 0.000 0.796 126 G HN 0.513 nan 8.290 nan 0.000 0.494 127 P HA 0.137 nan 4.420 nan 0.000 0.221 127 P C 0.548 177.649 177.300 -0.332 0.000 1.155 127 P CA 0.693 63.331 63.100 -0.771 0.000 0.812 127 P CB 0.481 31.320 31.700 -1.435 0.000 0.801 128 S N -0.015 115.551 115.700 -0.224 0.000 2.569 128 S HA 0.422 4.892 4.470 0.001 0.000 0.280 128 S C -2.825 171.735 174.600 -0.067 0.000 1.111 128 S CA -1.208 56.921 58.200 -0.118 0.000 0.887 128 S CB 2.093 65.232 63.200 -0.102 0.000 1.095 128 S HN -0.019 nan 8.310 nan 0.000 0.476 129 P HA 0.361 nan 4.420 nan 0.000 0.230 129 P C -1.115 176.182 177.300 -0.005 0.000 1.791 129 P CA 0.101 63.194 63.100 -0.012 0.000 1.020 129 P CB -0.807 30.889 31.700 -0.006 0.000 1.977 130 I N 3.014 123.582 120.570 -0.005 0.000 2.499 130 I HA 0.369 4.539 4.170 0.001 0.000 0.288 130 I C -2.454 173.677 176.117 0.023 0.000 1.048 130 I CA -2.954 58.346 61.300 0.001 0.000 1.062 130 I CB 2.618 40.609 38.000 -0.015 0.000 1.238 130 I HN -0.110 nan 8.210 nan 0.000 0.426 131 P HA 0.080 nan 4.420 nan 0.000 0.271 131 P C 0.485 177.809 177.300 0.040 0.000 1.218 131 P CA -0.277 62.867 63.100 0.074 0.000 0.780 131 P CB 0.549 32.300 31.700 0.085 0.000 0.901 132 F N 2.124 121.991 119.950 -0.138 0.000 2.065 132 F HA -0.158 4.370 4.527 0.001 0.000 0.298 132 F C 0.739 176.368 175.800 -0.285 0.000 1.112 132 F CA 1.928 59.745 58.000 -0.305 0.000 1.212 132 F CB 0.004 38.617 39.000 -0.646 0.000 0.975 132 F HN 0.304 nan 8.300 nan 0.000 0.476 133 D N -1.407 118.707 120.400 -0.478 0.000 2.779 133 D HA 0.060 4.700 4.640 0.001 0.000 0.331 133 D C -1.309 175.013 176.300 0.036 0.000 1.331 133 D CA -0.595 53.191 54.000 -0.357 0.000 0.866 133 D CB 1.199 41.640 40.800 -0.600 0.000 1.409 133 D HN -0.014 nan 8.370 nan 0.000 0.486 134 E N -0.569 119.648 120.200 0.029 0.000 2.529 134 E HA 0.268 4.618 4.350 0.001 0.000 0.259 134 E C 0.649 177.349 176.600 0.167 0.000 0.966 134 E CA 1.583 58.030 56.400 0.078 0.000 0.937 134 E CB 0.236 29.954 29.700 0.029 0.000 0.923 134 E HN 0.661 nan 8.360 nan 0.000 0.468 135 G N 3.217 112.085 108.800 0.113 0.000 2.175 135 G HA2 -0.297 3.663 3.960 0.001 0.000 0.244 135 G HA3 -0.297 3.663 3.960 0.001 0.000 0.244 135 G C -0.442 174.453 174.900 -0.008 0.000 0.982 135 G CA -0.026 45.092 45.100 0.030 0.000 0.641 135 G HN 0.545 nan 8.290 nan 0.000 0.527 136 Y N 2.053 122.375 120.300 0.036 0.000 2.342 136 Y HA 0.531 5.081 4.550 0.001 0.000 0.334 136 Y C -1.453 174.479 175.900 0.053 0.000 1.067 136 Y CA -1.997 56.141 58.100 0.064 0.000 1.128 136 Y CB 1.545 40.091 38.460 0.143 0.000 1.200 136 Y HN -0.005 nan 8.280 nan 0.000 0.464 137 P HA -0.031 nan 4.420 nan 0.000 0.268 137 P C -0.702 176.678 177.300 0.134 0.000 1.208 137 P CA -0.032 63.145 63.100 0.129 0.000 0.777 137 P CB 0.838 32.608 31.700 0.117 0.000 0.875 138 V N 4.399 124.368 119.914 0.092 0.000 2.455 138 V HA 0.179 4.299 4.120 0.001 0.000 0.273 138 V C -1.502 174.635 176.094 0.070 0.000 1.045 138 V CA -1.241 61.103 62.300 0.073 0.000 0.976 138 V CB 0.299 32.151 31.823 0.048 0.000 0.993 138 V HN 0.626 nan 8.190 nan 0.000 0.475 139 P HA 0.297 nan 4.420 nan 0.000 0.281 139 P C -0.494 176.831 177.300 0.041 0.000 1.249 139 P CA -0.628 62.513 63.100 0.068 0.000 0.810 139 P CB 0.974 32.713 31.700 0.065 0.000 1.008 140 E N 2.644 122.871 120.200 0.044 0.000 2.217 140 E HA 0.177 4.528 4.350 0.001 0.000 0.279 140 E C -2.020 174.584 176.600 0.007 0.000 1.068 140 E CA -1.727 54.687 56.400 0.023 0.000 0.882 140 E CB -0.159 29.556 29.700 0.025 0.000 1.039 140 E HN 0.294 nan 8.360 nan 0.000 0.418 141 P HA -0.094 nan 4.420 nan 0.000 0.261 141 P C -0.592 176.691 177.300 -0.029 0.000 1.183 141 P CA 0.413 63.492 63.100 -0.035 0.000 0.761 141 P CB 0.366 32.046 31.700 -0.033 0.000 0.785 142 L N 3.957 125.162 121.223 -0.031 0.000 2.426 142 L HA 0.159 4.499 4.340 0.001 0.000 0.271 142 L C 1.153 177.971 176.870 -0.087 0.000 1.169 142 L CA -0.077 54.733 54.840 -0.050 0.000 0.836 142 L CB 0.170 42.200 42.059 -0.049 0.000 1.112 142 L HN 0.444 nan 8.230 nan 0.000 0.465 143 D N 0.912 121.256 120.400 -0.093 0.000 2.437 143 D HA 0.109 4.749 4.640 0.001 0.000 0.259 143 D C 0.628 176.832 176.300 -0.161 0.000 1.118 143 D CA -0.667 53.276 54.000 -0.096 0.000 1.017 143 D CB 0.594 41.363 40.800 -0.053 0.000 1.120 143 D HN 0.449 nan 8.370 nan 0.000 0.541 144 E N -0.103 120.018 120.200 -0.132 0.000 2.130 144 E HA -0.255 4.096 4.350 0.001 0.000 0.196 144 E C 1.798 178.306 176.600 -0.154 0.000 0.998 144 E CA 1.719 58.019 56.400 -0.166 0.000 0.806 144 E CB -0.278 29.398 29.700 -0.040 0.000 0.738 144 E HN 0.611 nan 8.360 nan 0.000 0.459 145 A N 1.335 124.098 122.820 -0.094 0.000 1.929 145 A HA 0.007 4.327 4.320 0.001 0.000 0.216 145 A C 2.495 180.034 177.584 -0.075 0.000 1.176 145 A CA 1.399 53.397 52.037 -0.066 0.000 0.628 145 A CB -0.908 18.070 19.000 -0.037 0.000 0.816 145 A HN 0.333 nan 8.150 nan 0.000 0.444 146 G N -0.405 108.341 108.800 -0.091 0.000 2.440 146 G HA2 -0.256 3.705 3.960 0.001 0.000 0.218 146 G HA3 -0.256 3.705 3.960 0.001 0.000 0.218 146 G C 1.634 176.456 174.900 -0.131 0.000 1.154 146 G CA 1.239 46.287 45.100 -0.086 0.000 0.767 146 G HN 0.453 nan 8.290 nan 0.000 0.552 147 M N 0.036 119.462 119.600 -0.290 0.000 2.117 147 M HA -0.038 4.442 4.480 0.001 0.000 0.262 147 M C 2.452 178.648 176.300 -0.175 0.000 1.065 147 M CA 1.697 56.667 55.300 -0.550 0.000 1.114 147 M CB -0.180 31.711 32.600 -1.182 0.000 1.361 147 M HN 0.304 nan 8.290 nan 0.000 0.408 148 E N 0.883 121.015 120.200 -0.114 0.000 2.072 148 E HA -0.188 4.162 4.350 0.001 0.000 0.191 148 E C 1.923 178.554 176.600 0.052 0.000 0.985 148 E CA 1.476 57.880 56.400 0.007 0.000 0.801 148 E CB -0.247 29.448 29.700 -0.009 0.000 0.750 148 E HN 0.312 nan 8.360 nan 0.000 0.452 149 R N 0.154 120.669 120.500 0.024 0.000 2.073 149 R HA -0.087 4.254 4.340 0.001 0.000 0.234 149 R C 2.390 178.741 176.300 0.085 0.000 1.134 149 R CA 1.729 57.853 56.100 0.041 0.000 0.952 149 R CB -0.390 29.919 30.300 0.014 0.000 0.850 149 R HN 0.321 nan 8.270 nan 0.000 0.433 150 I N 1.046 121.685 120.570 0.114 0.000 2.252 150 I HA -0.277 3.893 4.170 0.001 0.000 0.245 150 I C 2.516 178.812 176.117 0.298 0.000 1.102 150 I CA 0.798 62.208 61.300 0.183 0.000 1.385 150 I CB -0.225 37.884 38.000 0.181 0.000 1.064 150 I HN 0.285 nan 8.210 nan 0.000 0.414 151 L N 0.439 121.853 121.223 0.319 0.000 2.081 151 L HA -0.286 4.055 4.340 0.001 0.000 0.212 151 L C 2.640 179.636 176.870 0.211 0.000 1.080 151 L CA 1.623 56.621 54.840 0.264 0.000 0.754 151 L CB -0.273 41.924 42.059 0.230 0.000 0.893 151 L HN 0.291 nan 8.230 nan 0.000 0.433 152 Q N -0.192 119.701 119.800 0.154 0.000 2.123 152 Q HA -0.064 4.276 4.340 0.001 0.000 0.199 152 Q C 2.368 178.437 176.000 0.114 0.000 0.966 152 Q CA 1.393 57.264 55.803 0.114 0.000 0.845 152 Q CB -0.427 28.358 28.738 0.078 0.000 0.907 152 Q HN 0.693 nan 8.270 nan 0.000 0.439 153 A N 0.228 123.113 122.820 0.108 0.000 1.940 153 A HA -0.172 4.149 4.320 0.001 0.000 0.219 153 A C 1.875 179.467 177.584 0.013 0.000 1.176 153 A CA 1.186 53.254 52.037 0.053 0.000 0.631 153 A CB -0.756 18.256 19.000 0.021 0.000 0.814 153 A HN 0.253 nan 8.150 nan 0.000 0.446 154 F N -0.328 119.657 119.950 0.058 0.000 2.186 154 F HA -0.113 4.415 4.527 0.001 0.000 0.299 154 F C 2.429 178.238 175.800 0.014 0.000 1.090 154 F CA 1.422 59.438 58.000 0.028 0.000 1.307 154 F CB -0.375 38.621 39.000 -0.007 0.000 1.019 154 F HN 0.032 nan 8.300 nan 0.000 0.489 155 V N -0.426 119.611 119.914 0.206 0.000 2.244 155 V HA -0.235 3.885 4.120 0.001 0.000 0.244 155 V C 2.381 178.525 176.094 0.084 0.000 1.042 155 V CA 1.802 64.173 62.300 0.118 0.000 1.006 155 V CB -0.549 31.327 31.823 0.089 0.000 0.641 155 V HN 0.152 nan 8.190 nan 0.000 0.446 156 E N 0.743 120.989 120.200 0.076 0.000 2.118 156 E HA -0.178 4.173 4.350 0.001 0.000 0.195 156 E C 2.307 178.936 176.600 0.048 0.000 0.992 156 E CA 1.500 57.935 56.400 0.058 0.000 0.804 156 E CB -0.903 28.834 29.700 0.062 0.000 0.741 156 E HN 0.613 nan 8.360 nan 0.000 0.458 157 G N 0.889 109.715 108.800 0.043 0.000 2.418 157 G HA2 -0.220 3.741 3.960 0.001 0.000 0.217 157 G HA3 -0.220 3.741 3.960 0.001 0.000 0.217 157 G C 1.737 176.646 174.900 0.015 0.000 1.158 157 G CA 1.416 46.521 45.100 0.009 0.000 0.771 157 G HN 0.421 nan 8.290 nan 0.000 0.545 158 A N 0.869 123.719 122.820 0.050 0.000 1.858 158 A HA -0.002 4.318 4.320 0.001 0.000 0.216 158 A C 2.441 180.042 177.584 0.028 0.000 1.190 158 A CA 1.622 53.681 52.037 0.037 0.000 0.617 158 A CB -0.433 18.600 19.000 0.055 0.000 0.827 158 A HN 0.335 nan 8.150 nan 0.000 0.443 159 R N -1.022 119.498 120.500 0.034 0.000 2.091 159 R HA -0.158 4.182 4.340 0.001 0.000 0.238 159 R C 2.500 178.818 176.300 0.030 0.000 1.136 159 R CA 1.690 57.808 56.100 0.030 0.000 0.959 159 R CB -0.318 30.001 30.300 0.030 0.000 0.856 159 R HN 0.577 nan 8.270 nan 0.000 0.437 160 R N 0.569 121.086 120.500 0.029 0.000 2.115 160 R HA -0.079 4.262 4.340 0.001 0.000 0.230 160 R C 2.114 178.444 176.300 0.050 0.000 1.111 160 R CA 1.353 57.471 56.100 0.030 0.000 0.976 160 R CB -0.130 30.183 30.300 0.022 0.000 0.870 160 R HN 0.220 nan 8.270 nan 0.000 0.445 161 A N 0.705 123.553 122.820 0.046 0.000 1.930 161 A HA -0.066 4.255 4.320 0.001 0.000 0.217 161 A C 2.086 179.776 177.584 0.176 0.000 1.175 161 A CA 0.968 53.073 52.037 0.112 0.000 0.627 161 A CB -0.387 18.597 19.000 -0.027 0.000 0.815 161 A HN 0.322 nan 8.150 nan 0.000 0.443 162 L N -0.890 120.385 121.223 0.087 0.000 2.093 162 L HA -0.167 4.173 4.340 0.001 0.000 0.208 162 L C 2.757 179.652 176.870 0.041 0.000 1.085 162 L CA 1.308 56.187 54.840 0.064 0.000 0.755 162 L CB -0.537 41.542 42.059 0.033 0.000 0.904 162 L HN 0.326 nan 8.230 nan 0.000 0.435 163 R N 0.356 120.878 120.500 0.036 0.000 2.115 163 R HA -0.064 4.277 4.340 0.001 0.000 0.230 163 R C 2.371 178.675 176.300 0.007 0.000 1.111 163 R CA 1.161 57.270 56.100 0.016 0.000 0.976 163 R CB -0.496 29.814 30.300 0.016 0.000 0.870 163 R HN 0.332 nan 8.270 nan 0.000 0.445 164 A N 0.415 123.258 122.820 0.039 0.000 2.125 164 A HA 0.027 4.347 4.320 0.001 0.000 0.219 164 A C 1.625 179.134 177.584 -0.125 0.000 1.156 164 A CA 1.387 53.428 52.037 0.007 0.000 0.671 164 A CB -0.338 18.752 19.000 0.151 0.000 0.794 164 A HN 0.515 nan 8.150 nan 0.000 0.459 165 G N -2.929 105.815 108.800 -0.092 0.000 2.159 165 G HA2 -0.199 3.762 3.960 0.001 0.000 0.227 165 G HA3 -0.199 3.762 3.960 0.001 0.000 0.227 165 G C -0.022 174.734 174.900 -0.239 0.000 0.986 165 G CA -0.086 44.911 45.100 -0.171 0.000 0.651 165 G HN 0.303 nan 8.290 nan 0.000 0.523 166 F N 0.902 120.810 119.950 -0.071 0.000 2.471 166 F HA 0.476 5.003 4.527 0.001 0.000 0.353 166 F C 1.730 177.479 175.800 -0.085 0.000 1.113 166 F CA 0.628 58.575 58.000 -0.087 0.000 1.262 166 F CB 0.962 39.900 39.000 -0.102 0.000 1.146 166 F HN 0.110 nan 8.300 nan 0.000 0.578 167 Q N 0.797 120.653 119.800 0.094 0.000 2.185 167 Q HA 0.275 4.616 4.340 0.001 0.000 0.234 167 Q C -0.878 175.093 176.000 -0.048 0.000 0.819 167 Q CA 0.080 55.887 55.803 0.007 0.000 0.961 167 Q CB 1.432 30.160 28.738 -0.016 0.000 1.140 167 Q HN 0.367 nan 8.270 nan 0.000 0.492 168 V N 1.394 121.256 119.914 -0.087 0.000 2.656 168 V HA 0.484 4.605 4.120 0.001 0.000 0.307 168 V C -0.774 175.159 176.094 -0.268 0.000 1.051 168 V CA -0.658 61.481 62.300 -0.269 0.000 0.893 168 V CB 2.277 33.813 31.823 -0.479 0.000 0.999 168 V HN 0.111 nan 8.190 nan 0.000 0.426 169 I N 3.457 123.853 120.570 -0.290 0.000 2.466 169 I HA 0.480 4.650 4.170 0.001 0.000 0.289 169 I C -0.331 175.665 176.117 -0.202 0.000 1.026 169 I CA -0.330 60.846 61.300 -0.207 0.000 1.078 169 I CB 2.042 39.978 38.000 -0.105 0.000 1.249 169 I HN 0.678 nan 8.210 nan 0.000 0.429 170 E N 7.100 127.210 120.200 -0.151 0.000 2.183 170 E HA 0.541 4.891 4.350 0.001 0.000 0.271 170 E C -1.503 175.110 176.600 0.022 0.000 0.919 170 E CA -0.693 55.691 56.400 -0.027 0.000 0.781 170 E CB 1.523 31.237 29.700 0.022 0.000 1.140 170 E HN 0.520 nan 8.360 nan 0.000 0.402 171 L N 4.198 125.443 121.223 0.036 0.000 2.264 171 L HA 0.233 4.573 4.340 0.001 0.000 0.289 171 L C 0.049 176.972 176.870 0.088 0.000 1.044 171 L CA -0.866 53.996 54.840 0.037 0.000 0.807 171 L CB 0.798 42.791 42.059 -0.110 0.000 1.192 171 L HN 0.547 nan 8.230 nan 0.000 0.425 172 H N 6.063 125.171 119.070 0.063 0.000 3.004 172 H HA 0.243 4.800 4.556 0.000 0.000 0.267 172 H C -0.227 175.121 175.328 0.034 0.000 1.165 172 H CA -0.063 56.019 56.048 0.057 0.000 1.450 172 H CB 0.627 30.450 29.762 0.103 0.000 1.488 172 H HN 0.523 nan 8.280 nan 0.000 0.478 173 M N 4.479 124.231 119.600 0.253 0.000 2.963 173 M HA 0.427 4.908 4.480 0.001 0.000 0.350 173 M C -0.173 176.161 176.300 0.055 0.000 1.253 173 M CA -0.306 55.050 55.300 0.094 0.000 0.856 173 M CB 0.638 33.249 32.600 0.019 0.000 1.356 173 M HN 0.439 nan 8.290 nan 0.000 0.510 174 A N -1.121 121.809 122.820 0.183 0.000 2.483 174 A HA 0.743 5.063 4.320 0.001 0.000 0.286 174 A C -0.048 177.611 177.584 0.124 0.000 1.207 174 A CA -0.499 51.555 52.037 0.029 0.000 0.764 174 A CB 0.535 19.407 19.000 -0.214 0.000 1.341 174 A HN 0.764 nan 8.150 nan 0.000 0.428 175 H N -1.022 118.111 119.070 0.105 0.000 2.992 175 H HA -0.199 4.357 4.556 0.001 0.000 0.266 175 H C 1.265 176.335 175.328 -0.430 0.000 1.200 175 H CA 1.071 57.097 56.048 -0.037 0.000 1.135 175 H CB -1.429 28.444 29.762 0.186 0.000 1.282 175 H HN 2.339 nan 8.280 nan 0.000 0.351 176 G N -1.369 107.323 108.800 -0.180 0.000 2.166 176 G HA2 -0.399 3.562 3.960 0.001 0.000 0.260 176 G HA3 -0.399 3.562 3.960 0.001 0.000 0.260 176 G C 0.163 174.838 174.900 -0.375 0.000 0.986 176 G CA 0.957 45.896 45.100 -0.267 0.000 0.683 176 G HN 0.550 nan 8.290 nan 0.000 0.527 177 Y N -1.282 118.969 120.300 -0.081 0.000 2.370 177 Y HA 0.550 5.100 4.550 0.001 0.000 0.377 177 Y C 1.889 177.791 175.900 0.002 0.000 1.371 177 Y CA -0.489 57.563 58.100 -0.079 0.000 1.756 177 Y CB -0.579 37.774 38.460 -0.179 0.000 1.693 177 Y HN 0.044 nan 8.280 nan 0.000 0.595 178 L N 0.324 121.713 121.223 0.276 0.000 1.951 178 L HA -0.241 4.099 4.340 0.001 0.000 0.222 178 L C 1.836 178.868 176.870 0.271 0.000 1.078 178 L CA 1.922 56.919 54.840 0.262 0.000 0.778 178 L CB -1.070 41.119 42.059 0.217 0.000 0.893 178 L HN 0.653 nan 8.230 nan 0.000 0.436 179 L N -1.428 119.878 121.223 0.138 0.000 2.217 179 L HA -0.114 4.226 4.340 0.001 0.000 0.211 179 L C 2.638 179.491 176.870 -0.028 0.000 1.107 179 L CA 1.103 55.947 54.840 0.007 0.000 0.783 179 L CB -0.636 41.307 42.059 -0.193 0.000 0.919 179 L HN 0.398 nan 8.230 nan 0.000 0.442 180 S N 0.109 115.785 115.700 -0.040 0.000 2.368 180 S HA -0.184 4.286 4.470 0.001 0.000 0.225 180 S C 2.293 176.821 174.600 -0.120 0.000 1.030 180 S CA 1.701 59.815 58.200 -0.143 0.000 0.999 180 S CB -0.160 62.980 63.200 -0.100 0.000 0.844 180 S HN 0.603 nan 8.310 nan 0.000 0.459 181 S N 0.103 115.796 115.700 -0.013 0.000 2.399 181 S HA -0.040 4.430 4.470 0.001 0.000 0.231 181 S C 1.594 176.161 174.600 -0.056 0.000 1.022 181 S CA 0.976 59.154 58.200 -0.036 0.000 0.983 181 S CB -0.962 62.221 63.200 -0.028 0.000 0.803 181 S HN 0.546 nan 8.310 nan 0.000 0.480 182 F N 1.715 121.627 119.950 -0.062 0.000 2.186 182 F HA 0.148 4.675 4.527 0.001 0.000 0.299 182 F C 2.209 177.942 175.800 -0.112 0.000 1.090 182 F CA 0.995 58.977 58.000 -0.028 0.000 1.307 182 F CB -0.334 38.700 39.000 0.056 0.000 1.019 182 F HN 0.159 nan 8.300 nan 0.000 0.489 183 L N -1.201 119.946 121.223 -0.126 0.000 2.056 183 L HA -0.127 4.213 4.340 0.001 0.000 0.207 183 L C 1.405 178.181 176.870 -0.157 0.000 1.078 183 L CA 0.693 55.278 54.840 -0.425 0.000 0.749 183 L CB -0.629 40.694 42.059 -1.226 0.000 0.901 183 L HN -0.021 nan 8.230 nan 0.000 0.433 184 S N -0.234 115.384 115.700 -0.136 0.000 2.513 184 S HA 0.218 4.689 4.470 0.001 0.000 0.276 184 S C -1.809 172.824 174.600 0.055 0.000 1.254 184 S CA -1.445 56.783 58.200 0.046 0.000 1.053 184 S CB 1.161 64.358 63.200 -0.004 0.000 0.958 184 S HN -0.104 nan 8.310 nan 0.000 0.491 185 P HA 0.125 nan 4.420 nan 0.000 0.245 185 P C 0.955 178.269 177.300 0.024 0.000 1.212 185 P CA 0.369 63.499 63.100 0.050 0.000 0.774 185 P CB 0.015 31.749 31.700 0.057 0.000 0.999 186 L N -0.708 120.532 121.223 0.028 0.000 2.275 186 L HA -0.085 4.256 4.340 0.001 0.000 0.215 186 L C 1.980 178.846 176.870 -0.006 0.000 1.119 186 L CA 1.834 56.682 54.840 0.013 0.000 0.790 186 L CB -0.648 41.426 42.059 0.025 0.000 0.919 186 L HN 0.172 nan 8.230 nan 0.000 0.443 187 S N -2.981 112.708 115.700 -0.019 0.000 2.593 187 S HA 0.075 4.546 4.470 0.001 0.000 0.235 187 S C 0.703 175.247 174.600 -0.093 0.000 1.059 187 S CA -0.460 57.714 58.200 -0.043 0.000 0.953 187 S CB 0.058 63.236 63.200 -0.037 0.000 0.897 187 S HN 0.259 nan 8.310 nan 0.000 0.507 188 N N 2.200 120.845 118.700 -0.092 0.000 2.501 188 N HA 0.308 5.048 4.740 0.001 0.000 0.245 188 N C -0.609 174.864 175.510 -0.062 0.000 0.974 188 N CA -0.096 52.875 53.050 -0.132 0.000 0.941 188 N CB 0.969 39.382 38.487 -0.123 0.000 1.122 188 N HN 0.263 nan 8.380 nan 0.000 0.507 189 Q N 2.464 122.226 119.800 -0.064 0.000 2.155 189 Q HA 0.218 4.559 4.340 0.001 0.000 0.273 189 Q C -0.347 175.642 176.000 -0.017 0.000 0.857 189 Q CA -0.248 55.538 55.803 -0.028 0.000 1.116 189 Q CB 0.961 29.684 28.738 -0.025 0.000 1.209 189 Q HN 0.455 nan 8.270 nan 0.000 0.460 190 R N 0.449 120.942 120.500 -0.012 0.000 2.582 190 R HA 0.156 4.497 4.340 0.001 0.000 0.271 190 R C 1.258 177.578 176.300 0.033 0.000 1.078 190 R CA 0.405 56.513 56.100 0.014 0.000 1.127 190 R CB 0.467 30.794 30.300 0.046 0.000 1.038 190 R HN 0.057 nan 8.270 nan 0.000 0.500 191 T N -3.438 111.136 114.554 0.033 0.000 3.085 191 T HA 0.029 4.380 4.350 0.001 0.000 0.264 191 T C 0.276 174.998 174.700 0.036 0.000 1.019 191 T CA -0.501 61.616 62.100 0.028 0.000 0.910 191 T CB -0.246 68.632 68.868 0.018 0.000 1.059 191 T HN 0.636 nan 8.240 nan 0.000 0.542 192 D N 1.696 122.134 120.400 0.063 0.000 2.453 192 D HA 0.431 5.072 4.640 0.001 0.000 0.282 192 D C 1.495 177.813 176.300 0.030 0.000 1.222 192 D CA -0.485 53.556 54.000 0.069 0.000 1.079 192 D CB 0.181 41.061 40.800 0.134 0.000 1.128 192 D HN 0.048 nan 8.370 nan 0.000 0.568 193 A N -1.553 121.237 122.820 -0.052 0.000 2.248 193 A HA -0.044 4.276 4.320 0.001 0.000 0.210 193 A C 0.631 177.964 177.584 -0.418 0.000 1.174 193 A CA 0.559 52.445 52.037 -0.251 0.000 0.750 193 A CB -0.983 17.800 19.000 -0.361 0.000 0.780 193 A HN 0.495 nan 8.150 nan 0.000 0.478 194 Y N -1.348 119.006 120.300 0.090 0.000 2.557 194 Y HA 0.427 4.978 4.550 0.001 0.000 0.247 194 Y C 1.237 177.234 175.900 0.162 0.000 1.164 194 Y CA -0.107 58.090 58.100 0.161 0.000 1.218 194 Y CB 0.518 39.113 38.460 0.226 0.000 1.210 194 Y HN 0.283 nan 8.280 nan 0.000 0.529 195 G N -1.904 106.997 108.800 0.169 0.000 2.766 195 G HA2 0.527 4.487 3.960 0.001 0.000 0.288 195 G HA3 0.527 4.487 3.960 0.001 0.000 0.288 195 G C 0.325 175.264 174.900 0.066 0.000 1.408 195 G CA -0.198 44.969 45.100 0.111 0.000 0.852 195 G HN 0.357 nan 8.290 nan 0.000 0.487 196 G N -0.114 108.716 108.800 0.050 0.000 3.031 196 G HA2 -0.050 3.910 3.960 0.001 0.000 0.289 196 G HA3 -0.050 3.910 3.960 0.001 0.000 0.289 196 G C 1.240 176.162 174.900 0.037 0.000 1.393 196 G CA 1.042 46.163 45.100 0.034 0.000 1.010 196 G HN 2.371 nan 8.290 nan 0.000 0.579 197 S N 0.852 116.570 115.700 0.029 0.000 2.587 197 S HA 0.403 4.874 4.470 0.001 0.000 0.260 197 S C 1.606 176.235 174.600 0.049 0.000 1.353 197 S CA 0.716 58.931 58.200 0.026 0.000 0.995 197 S CB 1.310 64.519 63.200 0.014 0.000 0.912 197 S HN 1.889 nan 8.310 nan 0.000 0.568 198 L N 0.627 121.874 121.223 0.040 0.000 2.056 198 L HA 0.016 4.356 4.340 0.001 0.000 0.207 198 L C 2.536 179.465 176.870 0.098 0.000 1.078 198 L CA 1.813 56.693 54.840 0.067 0.000 0.749 198 L CB -1.076 40.985 42.059 0.003 0.000 0.901 198 L HN 0.792 nan 8.230 nan 0.000 0.433 199 E N 0.195 120.433 120.200 0.065 0.000 2.058 199 E HA -0.225 4.126 4.350 0.001 0.000 0.194 199 E C 2.008 178.648 176.600 0.067 0.000 0.997 199 E CA 1.434 57.873 56.400 0.066 0.000 0.801 199 E CB -0.362 29.358 29.700 0.033 0.000 0.746 199 E HN 0.581 nan 8.360 nan 0.000 0.450 200 N N 0.774 119.502 118.700 0.046 0.000 2.043 200 N HA -0.139 4.601 4.740 0.001 0.000 0.193 200 N C 1.843 177.433 175.510 0.133 0.000 1.037 200 N CA 1.049 54.118 53.050 0.033 0.000 0.851 200 N CB -0.441 38.058 38.487 0.020 0.000 1.027 200 N HN 0.135 nan 8.380 nan 0.000 0.422 201 R N 0.175 120.770 120.500 0.158 0.000 2.133 201 R HA -0.057 4.283 4.340 0.001 0.000 0.247 201 R C 2.002 178.404 176.300 0.169 0.000 1.151 201 R CA 1.308 57.530 56.100 0.203 0.000 0.971 201 R CB -0.289 30.120 30.300 0.182 0.000 0.866 201 R HN 0.334 nan 8.270 nan 0.000 0.447 202 M N -0.344 119.340 119.600 0.140 0.000 2.562 202 M HA -0.048 4.432 4.480 0.001 0.000 0.257 202 M C 2.243 178.634 176.300 0.152 0.000 1.099 202 M CA 0.902 56.265 55.300 0.104 0.000 1.099 202 M CB -0.098 32.633 32.600 0.217 0.000 1.427 202 M HN 0.111 nan 8.290 nan 0.000 0.489 203 R N 0.610 121.216 120.500 0.177 0.000 2.062 203 R HA -0.165 4.175 4.340 0.001 0.000 0.231 203 R C 2.073 178.534 176.300 0.268 0.000 1.136 203 R CA 1.587 57.796 56.100 0.182 0.000 0.948 203 R CB -0.486 29.861 30.300 0.078 0.000 0.845 203 R HN 0.204 nan 8.270 nan 0.000 0.430 204 F N 1.833 121.862 119.950 0.131 0.000 2.102 204 F HA 0.067 4.595 4.527 0.000 0.000 0.298 204 F C -1.107 174.579 175.800 -0.190 0.000 1.105 204 F CA 0.529 58.448 58.000 -0.135 0.000 1.239 204 F CB -1.016 37.598 39.000 -0.644 0.000 0.991 204 F HN 0.054 nan 8.300 nan 0.000 0.474 205 P HA -0.148 nan 4.420 nan 0.000 0.218 205 P C 2.187 179.417 177.300 -0.116 0.000 1.149 205 P CA 1.578 64.487 63.100 -0.318 0.000 0.817 205 P CB -0.072 31.527 31.700 -0.169 0.000 0.785 206 L N -1.177 120.072 121.223 0.044 0.000 2.095 206 L HA -0.149 4.191 4.340 0.001 0.000 0.204 206 L C 2.553 179.407 176.870 -0.027 0.000 1.080 206 L CA 1.388 56.260 54.840 0.052 0.000 0.759 206 L CB -0.800 41.332 42.059 0.122 0.000 0.914 206 L HN -0.008 nan 8.230 nan 0.000 0.439 207 Q N -0.485 119.308 119.800 -0.011 0.000 2.096 207 Q HA -0.205 4.135 4.340 0.001 0.000 0.204 207 Q C 2.294 178.244 176.000 -0.082 0.000 0.982 207 Q CA 1.746 57.548 55.803 -0.002 0.000 0.850 207 Q CB -0.275 28.526 28.738 0.104 0.000 0.901 207 Q HN 0.335 nan 8.270 nan 0.000 0.422 208 V N 0.987 120.760 119.914 -0.235 0.000 2.282 208 V HA -0.337 3.783 4.120 0.001 0.000 0.249 208 V C 2.231 178.186 176.094 -0.232 0.000 1.057 208 V CA 2.000 64.110 62.300 -0.317 0.000 1.032 208 V CB -1.066 30.366 31.823 -0.651 0.000 0.645 208 V HN 0.445 nan 8.190 nan 0.000 0.447 209 A N -0.723 121.976 122.820 -0.202 0.000 1.929 209 A HA -0.242 4.078 4.320 0.001 0.000 0.216 209 A C 2.289 179.815 177.584 -0.096 0.000 1.176 209 A CA 1.751 53.695 52.037 -0.155 0.000 0.628 209 A CB -0.464 18.447 19.000 -0.148 0.000 0.816 209 A HN 0.637 nan 8.150 nan 0.000 0.444 210 Q N -0.270 119.487 119.800 -0.073 0.000 2.079 210 Q HA -0.081 4.259 4.340 0.001 0.000 0.200 210 Q C 2.131 178.114 176.000 -0.028 0.000 0.974 210 Q CA 1.573 57.351 55.803 -0.041 0.000 0.840 210 Q CB -0.366 28.359 28.738 -0.022 0.000 0.898 210 Q HN 0.529 nan 8.270 nan 0.000 0.430 211 A N 0.387 123.191 122.820 -0.027 0.000 1.877 211 A HA -0.129 4.191 4.320 0.001 0.000 0.216 211 A C 2.257 179.839 177.584 -0.003 0.000 1.186 211 A CA 1.598 53.632 52.037 -0.005 0.000 0.620 211 A CB -0.883 18.123 19.000 0.011 0.000 0.822 211 A HN 0.305 nan 8.150 nan 0.000 0.443 212 V N 0.299 120.201 119.914 -0.020 0.000 2.332 212 V HA -0.273 3.847 4.120 0.001 0.000 0.248 212 V C 2.687 178.775 176.094 -0.009 0.000 1.055 212 V CA 2.450 64.747 62.300 -0.005 0.000 1.038 212 V CB -0.884 30.925 31.823 -0.023 0.000 0.651 212 V HN 0.705 nan 8.190 nan 0.000 0.450 213 R N 0.983 121.469 120.500 -0.023 0.000 2.105 213 R HA -0.186 4.154 4.340 0.001 0.000 0.239 213 R C 2.053 178.349 176.300 -0.008 0.000 1.135 213 R CA 1.890 57.979 56.100 -0.018 0.000 0.967 213 R CB -0.571 29.713 30.300 -0.026 0.000 0.861 213 R HN 0.626 nan 8.270 nan 0.000 0.442 214 E N -0.261 119.936 120.200 -0.005 0.000 2.267 214 E HA -0.134 4.217 4.350 0.001 0.000 0.197 214 E C 1.504 178.107 176.600 0.006 0.000 0.998 214 E CA 1.538 57.939 56.400 0.002 0.000 0.830 214 E CB 0.067 29.770 29.700 0.005 0.000 0.751 214 E HN 0.468 nan 8.360 nan 0.000 0.491 215 V N -2.462 117.457 119.914 0.009 0.000 3.643 215 V HA 0.143 4.263 4.120 0.001 0.000 0.280 215 V C 0.653 176.753 176.094 0.009 0.000 1.351 215 V CA -0.338 61.970 62.300 0.012 0.000 1.073 215 V CB 0.482 32.317 31.823 0.020 0.000 0.863 215 V HN -0.160 nan 8.190 nan 0.000 0.436 216 V N 2.986 122.903 119.914 0.004 0.000 2.364 216 V HA 0.435 4.556 4.120 0.001 0.000 0.272 216 V C -2.248 173.846 176.094 -0.000 0.000 1.036 216 V CA -1.763 60.538 62.300 0.001 0.000 0.880 216 V CB 0.712 32.531 31.823 -0.006 0.000 0.991 216 V HN 0.303 nan 8.190 nan 0.000 0.460 217 P HA 0.051 nan 4.420 nan 0.000 0.266 217 P C 1.108 178.408 177.300 0.000 0.000 1.195 217 P CA -0.146 62.954 63.100 0.000 0.000 0.768 217 P CB 0.442 32.142 31.700 0.000 0.000 0.838 218 R N 3.248 123.749 120.500 0.001 0.000 2.196 218 R HA -0.308 4.033 4.340 0.001 0.000 0.259 218 R C 0.930 177.233 176.300 0.005 0.000 1.154 218 R CA 2.207 58.309 56.100 0.003 0.000 0.976 218 R CB -0.935 29.367 30.300 0.002 0.000 0.888 218 R HN 0.345 nan 8.270 nan 0.000 0.453 219 E N 0.640 120.841 120.200 0.003 0.000 2.267 219 E HA 0.023 4.373 4.350 0.001 0.000 0.197 219 E C 0.157 176.758 176.600 0.003 0.000 0.998 219 E CA 0.928 57.330 56.400 0.003 0.000 0.830 219 E CB -0.007 29.692 29.700 -0.000 0.000 0.751 219 E HN 0.390 nan 8.360 nan 0.000 0.491 220 L N 1.297 122.519 121.223 -0.001 0.000 2.296 220 L HA 0.386 4.727 4.340 0.001 0.000 0.286 220 L C -2.345 174.517 176.870 -0.013 0.000 1.023 220 L CA -2.502 52.331 54.840 -0.012 0.000 0.812 220 L CB 1.433 43.482 42.059 -0.017 0.000 1.223 220 L HN -0.261 nan 8.230 nan 0.000 0.421 221 P HA 0.124 nan 4.420 nan 0.000 0.271 221 P C -0.954 176.321 177.300 -0.042 0.000 1.216 221 P CA -0.288 62.822 63.100 0.017 0.000 0.771 221 P CB 0.873 32.605 31.700 0.054 0.000 0.864 222 L N 5.125 126.384 121.223 0.060 0.000 2.305 222 L HA 0.517 4.857 4.340 0.001 0.000 0.284 222 L C -1.178 175.857 176.870 0.275 0.000 1.013 222 L CA -0.338 54.536 54.840 0.057 0.000 0.819 222 L CB -0.129 41.944 42.059 0.023 0.000 1.227 222 L HN 0.106 nan 8.230 nan 0.000 0.417 223 F N 4.269 124.192 119.950 -0.045 0.000 2.403 223 F HA 0.648 5.176 4.527 0.001 0.000 0.326 223 F C 0.217 175.978 175.800 -0.066 0.000 1.081 223 F CA -1.144 56.826 58.000 -0.051 0.000 1.041 223 F CB 1.801 40.775 39.000 -0.042 0.000 1.234 223 F HN 0.083 nan 8.300 nan 0.000 0.503 224 V N 2.295 122.277 119.914 0.114 0.000 2.588 224 V HA 0.466 4.586 4.120 0.001 0.000 0.304 224 V C -0.337 175.771 176.094 0.023 0.000 1.042 224 V CA -1.050 61.269 62.300 0.032 0.000 0.877 224 V CB 2.228 34.021 31.823 -0.050 0.000 0.996 224 V HN 0.674 nan 8.190 nan 0.000 0.425 225 R N 3.014 123.525 120.500 0.018 0.000 2.346 225 R HA 0.810 5.151 4.340 0.001 0.000 0.311 225 R C -1.542 174.760 176.300 0.004 0.000 0.983 225 R CA -0.246 55.839 56.100 -0.025 0.000 0.880 225 R CB 1.792 32.014 30.300 -0.131 0.000 1.100 225 R HN 0.536 nan 8.270 nan 0.000 0.453 226 V N 2.831 122.746 119.914 0.002 0.000 2.962 226 V HA 0.362 4.482 4.120 0.001 0.000 0.313 226 V C -0.840 175.234 176.094 -0.032 0.000 1.099 226 V CA -0.593 61.713 62.300 0.010 0.000 0.971 226 V CB 2.704 34.600 31.823 0.121 0.000 1.028 226 V HN 0.902 nan 8.190 nan 0.000 0.430 227 S N 4.315 119.968 115.700 -0.079 0.000 2.416 227 S HA 0.361 4.832 4.470 0.001 0.000 0.302 227 S C 1.117 175.657 174.600 -0.101 0.000 1.120 227 S CA 0.258 58.428 58.200 -0.050 0.000 1.067 227 S CB 1.065 64.261 63.200 -0.007 0.000 1.057 227 S HN 1.054 nan 8.310 nan 0.000 0.518 228 A N 3.401 126.127 122.820 -0.157 0.000 2.067 228 A HA 0.096 4.417 4.320 0.001 0.000 0.219 228 A C 1.363 178.696 177.584 -0.418 0.000 1.158 228 A CA 1.091 52.979 52.037 -0.248 0.000 0.661 228 A CB 0.002 18.709 19.000 -0.489 0.000 0.801 228 A HN 0.624 nan 8.150 nan 0.000 0.452 229 T N -2.146 112.039 114.554 -0.614 0.000 2.864 229 T HA 0.428 4.778 4.350 0.001 0.000 0.299 229 T C -0.530 173.907 174.700 -0.439 0.000 1.166 229 T CA 0.145 61.928 62.100 -0.527 0.000 1.007 229 T CB 1.625 69.887 68.868 -1.009 0.000 1.219 229 T HN 0.219 nan 8.240 nan 0.000 0.506 230 D N -0.298 119.957 120.400 -0.241 0.000 2.379 230 D HA 0.119 4.759 4.640 0.001 0.000 0.208 230 D C 0.494 176.850 176.300 0.093 0.000 1.065 230 D CA -0.009 53.963 54.000 -0.046 0.000 0.848 230 D CB -0.330 40.503 40.800 0.055 0.000 0.949 230 D HN 0.801 nan 8.370 nan 0.000 0.509 231 W N -0.316 121.037 121.300 0.090 0.000 2.560 231 W HA -0.120 4.540 4.660 0.000 0.000 0.279 231 W C 0.683 177.241 176.519 0.065 0.000 1.090 231 W CA -0.027 57.372 57.345 0.090 0.000 0.535 231 W CB -1.634 27.892 29.460 0.111 0.000 2.121 231 W HN 0.283 nan 8.180 nan 0.000 1.314 232 G N 0.597 109.505 108.800 0.180 0.000 2.416 232 G HA2 0.538 4.498 3.960 0.001 0.000 0.329 232 G HA3 0.538 4.498 3.960 0.001 0.000 0.329 232 G C -0.647 174.302 174.900 0.081 0.000 1.173 232 G CA -0.640 44.536 45.100 0.126 0.000 0.929 232 G HN 0.087 nan 8.290 nan 0.000 0.475 233 E N 0.702 120.943 120.200 0.069 0.000 2.493 233 E HA 0.353 4.703 4.350 0.001 0.000 0.255 233 E C 1.424 178.041 176.600 0.029 0.000 0.999 233 E CA 1.051 57.479 56.400 0.046 0.000 0.934 233 E CB -0.003 29.721 29.700 0.039 0.000 0.940 233 E HN 1.220 nan 8.360 nan 0.000 0.473 234 G N 3.021 111.830 108.800 0.015 0.000 2.166 234 G HA2 -0.292 3.668 3.960 0.001 0.000 0.260 234 G HA3 -0.292 3.668 3.960 0.001 0.000 0.260 234 G C 0.575 175.481 174.900 0.010 0.000 0.986 234 G CA 0.222 45.324 45.100 0.003 0.000 0.683 234 G HN 0.897 nan 8.290 nan 0.000 0.527 235 G N -1.260 107.554 108.800 0.023 0.000 2.489 235 G HA2 0.367 4.328 3.960 0.001 0.000 0.271 235 G HA3 0.367 4.328 3.960 0.001 0.000 0.271 235 G C 0.336 175.275 174.900 0.066 0.000 1.427 235 G CA -0.159 44.974 45.100 0.056 0.000 1.057 235 G HN 0.542 nan 8.290 nan 0.000 0.532 236 W N 1.340 122.578 121.300 -0.103 0.000 2.216 236 W HA 0.447 5.107 4.660 0.001 0.000 0.326 236 W C 0.284 176.689 176.519 -0.189 0.000 1.319 236 W CA 0.024 57.287 57.345 -0.136 0.000 1.213 236 W CB 0.967 30.337 29.460 -0.150 0.000 1.171 236 W HN 0.563 nan 8.180 nan 0.000 0.557 237 S N 4.347 119.688 115.700 -0.598 0.000 2.751 237 S HA 0.317 4.788 4.470 0.001 0.000 0.310 237 S C 0.336 174.623 174.600 -0.521 0.000 1.128 237 S CA -0.817 57.112 58.200 -0.451 0.000 0.931 237 S CB 1.658 64.668 63.200 -0.316 0.000 1.177 237 S HN 0.527 nan 8.310 nan 0.000 0.530 238 L N 1.005 122.028 121.223 -0.334 0.000 2.042 238 L HA 0.013 4.353 4.340 0.001 0.000 0.210 238 L C 2.454 179.199 176.870 -0.207 0.000 1.076 238 L CA 2.019 56.724 54.840 -0.225 0.000 0.749 238 L CB -1.183 40.840 42.059 -0.060 0.000 0.893 238 L HN 0.799 nan 8.230 nan 0.000 0.432 239 E N 0.006 120.067 120.200 -0.231 0.000 2.051 239 E HA -0.211 4.139 4.350 0.001 0.000 0.192 239 E C 1.921 178.336 176.600 -0.309 0.000 0.991 239 E CA 1.408 57.684 56.400 -0.207 0.000 0.799 239 E CB -0.435 29.157 29.700 -0.180 0.000 0.748 239 E HN 0.571 nan 8.360 nan 0.000 0.449 240 D N 0.022 120.071 120.400 -0.586 0.000 2.158 240 D HA -0.139 4.501 4.640 0.001 0.000 0.197 240 D C 1.856 177.806 176.300 -0.582 0.000 0.995 240 D CA 1.429 54.844 54.000 -0.976 0.000 0.846 240 D CB -0.482 39.036 40.800 -2.137 0.000 0.941 240 D HN 0.164 nan 8.370 nan 0.000 0.456 241 T N 0.979 115.348 114.554 -0.308 0.000 2.821 241 T HA -0.027 4.323 4.350 0.001 0.000 0.267 241 T C 2.189 176.998 174.700 0.181 0.000 1.046 241 T CA 0.422 62.665 62.100 0.238 0.000 1.139 241 T CB -0.097 68.883 68.868 0.187 0.000 0.871 241 T HN 0.142 nan 8.240 nan 0.000 0.454 242 L N 0.613 121.858 121.223 0.036 0.000 2.093 242 L HA 0.000 4.341 4.340 0.001 0.000 0.208 242 L C 3.048 179.947 176.870 0.049 0.000 1.085 242 L CA 1.071 55.931 54.840 0.033 0.000 0.755 242 L CB -0.708 41.348 42.059 -0.005 0.000 0.904 242 L HN 0.216 nan 8.230 nan 0.000 0.435 243 A N 0.169 123.013 122.820 0.039 0.000 1.877 243 A HA -0.256 4.065 4.320 0.001 0.000 0.216 243 A C 2.181 179.874 177.584 0.182 0.000 1.186 243 A CA 1.424 53.501 52.037 0.067 0.000 0.620 243 A CB -0.839 18.170 19.000 0.015 0.000 0.822 243 A HN 0.339 nan 8.150 nan 0.000 0.443 244 F N 1.171 121.183 119.950 0.104 0.000 2.065 244 F HA -0.180 4.347 4.527 0.000 0.000 0.298 244 F C 2.617 178.468 175.800 0.083 0.000 1.112 244 F CA 1.112 59.209 58.000 0.162 0.000 1.212 244 F CB -0.887 38.323 39.000 0.349 0.000 0.975 244 F HN 0.262 nan 8.300 nan 0.000 0.476 245 A N 0.600 123.439 122.820 0.033 0.000 1.892 245 A HA -0.253 4.067 4.320 0.001 0.000 0.218 245 A C 2.388 179.911 177.584 -0.102 0.000 1.188 245 A CA 2.059 54.030 52.037 -0.111 0.000 0.631 245 A CB -0.823 18.167 19.000 -0.017 0.000 0.822 245 A HN 0.489 nan 8.150 nan 0.000 0.447 246 R N -1.046 119.435 120.500 -0.031 0.000 2.083 246 R HA -0.123 4.217 4.340 0.001 0.000 0.237 246 R C 2.385 178.658 176.300 -0.044 0.000 1.137 246 R CA 1.470 57.554 56.100 -0.027 0.000 0.951 246 R CB -0.355 29.945 30.300 -0.000 0.000 0.851 246 R HN 0.388 nan 8.270 nan 0.000 0.434 247 R N 0.820 121.299 120.500 -0.035 0.000 2.096 247 R HA -0.069 4.272 4.340 0.001 0.000 0.235 247 R C 2.352 178.581 176.300 -0.118 0.000 1.127 247 R CA 1.059 57.134 56.100 -0.042 0.000 0.968 247 R CB -0.611 29.707 30.300 0.030 0.000 0.861 247 R HN 0.300 nan 8.270 nan 0.000 0.440 248 L N 0.733 121.814 121.223 -0.237 0.000 2.056 248 L HA -0.122 4.218 4.340 0.001 0.000 0.207 248 L C 2.715 179.493 176.870 -0.152 0.000 1.078 248 L CA 1.324 56.005 54.840 -0.265 0.000 0.749 248 L CB -0.470 41.337 42.059 -0.420 0.000 0.901 248 L HN 0.133 nan 8.230 nan 0.000 0.433 249 K N 0.529 120.855 120.400 -0.123 0.000 2.103 249 K HA -0.226 4.094 4.320 0.001 0.000 0.207 249 K C 1.881 178.446 176.600 -0.057 0.000 1.048 249 K CA 1.551 57.791 56.287 -0.079 0.000 0.930 249 K CB 0.033 32.495 32.500 -0.064 0.000 0.716 249 K HN 0.333 nan 8.250 nan 0.000 0.444 250 E N 0.677 120.845 120.200 -0.054 0.000 2.023 250 E HA -0.205 4.145 4.350 0.001 0.000 0.196 250 E C 1.987 178.564 176.600 -0.038 0.000 1.003 250 E CA 1.693 58.070 56.400 -0.038 0.000 0.809 250 E CB -0.182 29.501 29.700 -0.029 0.000 0.755 250 E HN 0.306 nan 8.360 nan 0.000 0.449 251 L N -0.651 120.542 121.223 -0.050 0.000 2.349 251 L HA -0.098 4.242 4.340 0.001 0.000 0.220 251 L C 1.580 178.426 176.870 -0.040 0.000 1.130 251 L CA 0.864 55.677 54.840 -0.045 0.000 0.791 251 L CB -0.461 41.562 42.059 -0.061 0.000 0.918 251 L HN 0.442 nan 8.230 nan 0.000 0.444 252 G N -0.775 107.999 108.800 -0.043 0.000 2.138 252 G HA2 -0.214 3.747 3.960 0.001 0.000 0.193 252 G HA3 -0.214 3.747 3.960 0.001 0.000 0.193 252 G C 0.169 175.053 174.900 -0.027 0.000 0.998 252 G CA -0.163 44.920 45.100 -0.029 0.000 0.668 252 G HN 0.046 nan 8.290 nan 0.000 0.516 253 V N 1.344 121.231 119.914 -0.046 0.000 2.644 253 V HA 0.071 4.191 4.120 0.001 0.000 0.305 253 V C 1.422 177.507 176.094 -0.014 0.000 1.053 253 V CA 1.141 63.421 62.300 -0.034 0.000 1.186 253 V CB 0.890 32.664 31.823 -0.083 0.000 0.895 253 V HN 0.392 nan 8.190 nan 0.000 0.490 254 D N 3.020 123.443 120.400 0.039 0.000 2.271 254 D HA 0.149 4.790 4.640 0.001 0.000 0.206 254 D C 0.303 176.588 176.300 -0.025 0.000 0.967 254 D CA 0.826 54.852 54.000 0.045 0.000 0.867 254 D CB 0.872 41.752 40.800 0.132 0.000 0.960 254 D HN 0.399 nan 8.370 nan 0.000 0.509 255 L N 0.627 121.804 121.223 -0.075 0.000 2.565 255 L HA 0.291 4.631 4.340 0.001 0.000 0.261 255 L C -2.026 174.686 176.870 -0.263 0.000 0.932 255 L CA -0.768 53.903 54.840 -0.282 0.000 0.878 255 L CB 2.280 43.921 42.059 -0.696 0.000 1.333 255 L HN -0.265 nan 8.230 nan 0.000 0.409 256 L N 4.189 125.289 121.223 -0.205 0.000 2.260 256 L HA 0.444 4.785 4.340 0.001 0.000 0.289 256 L C -0.495 176.283 176.870 -0.154 0.000 1.057 256 L CA 0.223 54.977 54.840 -0.144 0.000 0.811 256 L CB 0.896 42.903 42.059 -0.087 0.000 1.184 256 L HN 0.545 nan 8.230 nan 0.000 0.429 257 D N 4.482 124.805 120.400 -0.129 0.000 2.365 257 D HA 0.130 4.770 4.640 0.001 0.000 0.237 257 D C -0.978 175.308 176.300 -0.023 0.000 1.190 257 D CA -0.186 53.761 54.000 -0.088 0.000 0.867 257 D CB 0.318 41.094 40.800 -0.040 0.000 1.050 257 D HN 0.537 nan 8.370 nan 0.000 0.491 258 C N 3.917 123.221 119.300 0.006 0.000 2.168 258 C HA 0.455 4.916 4.460 0.001 0.000 0.333 258 C C 1.085 176.135 174.990 0.100 0.000 1.106 258 C CA -0.638 58.417 59.018 0.062 0.000 1.574 258 C CB -0.692 27.115 27.740 0.111 0.000 2.055 258 C HN 0.560 nan 8.230 nan 0.000 0.473 259 S N 1.841 117.598 115.700 0.095 0.000 2.496 259 S HA 0.868 5.338 4.470 0.001 0.000 0.260 259 S C 0.179 174.894 174.600 0.192 0.000 1.122 259 S CA 0.192 58.499 58.200 0.179 0.000 1.019 259 S CB 1.177 64.543 63.200 0.277 0.000 1.226 259 S HN 1.054 nan 8.310 nan 0.000 0.502 260 S N -1.551 114.336 115.700 0.313 0.000 2.643 260 S HA 0.618 5.089 4.470 0.001 0.000 0.266 260 S C -0.035 174.833 174.600 0.447 0.000 1.130 260 S CA 0.017 58.387 58.200 0.283 0.000 0.817 260 S CB 0.305 63.736 63.200 0.385 0.000 1.107 260 S HN 2.241 nan 8.310 nan 0.000 0.471 261 G N 0.069 109.115 108.800 0.410 0.000 2.750 261 G HA2 0.347 4.308 3.960 0.001 0.000 0.228 261 G HA3 0.347 4.308 3.960 0.001 0.000 0.228 261 G C 1.106 176.174 174.900 0.281 0.000 1.367 261 G CA 1.160 46.543 45.100 0.472 0.000 0.871 261 G HN 2.766 nan 8.290 nan 0.000 0.560 262 G N -3.557 105.366 108.800 0.206 0.000 2.213 262 G HA2 -0.076 3.885 3.960 0.001 0.000 0.226 262 G HA3 -0.076 3.885 3.960 0.001 0.000 0.226 262 G C 1.333 176.268 174.900 0.058 0.000 0.992 262 G CA 1.317 46.469 45.100 0.086 0.000 0.632 262 G HN 1.882 nan 8.290 nan 0.000 0.511 263 V N 0.593 120.578 119.914 0.118 0.000 2.379 263 V HA 0.289 4.409 4.120 0.001 0.000 0.243 263 V C 1.823 178.060 176.094 0.238 0.000 1.035 263 V CA 1.904 64.268 62.300 0.108 0.000 1.035 263 V CB 0.029 31.885 31.823 0.055 0.000 0.673 263 V HN 1.088 nan 8.190 nan 0.000 0.457 264 V N -3.290 116.718 119.914 0.157 0.000 3.181 264 V HA 0.589 4.709 4.120 0.001 0.000 0.314 264 V C 0.584 176.666 176.094 -0.021 0.000 1.173 264 V CA -0.500 61.803 62.300 0.006 0.000 1.052 264 V CB 1.975 33.770 31.823 -0.046 0.000 1.123 264 V HN 0.021 nan 8.190 nan 0.000 0.454 265 L N -0.091 121.009 121.223 -0.205 0.000 2.445 265 L HA 0.453 4.794 4.340 0.001 0.000 0.207 265 L C 1.517 178.351 176.870 -0.060 0.000 1.053 265 L CA 0.967 55.729 54.840 -0.130 0.000 0.841 265 L CB -0.374 41.523 42.059 -0.271 0.000 1.074 265 L HN 0.649 nan 8.230 nan 0.000 0.479 266 R N 1.182 121.635 120.500 -0.078 0.000 3.710 266 R HA 0.391 4.732 4.340 0.001 0.000 0.201 266 R C -0.771 175.529 176.300 0.001 0.000 1.641 266 R CA -0.146 55.930 56.100 -0.039 0.000 1.390 266 R CB -1.177 29.094 30.300 -0.048 0.000 1.341 266 R HN 0.120 nan 8.270 nan 0.000 0.728 267 V N -1.944 117.984 119.914 0.023 0.000 3.114 267 V HA 0.606 4.726 4.120 0.001 0.000 0.308 267 V C -0.200 175.905 176.094 0.018 0.000 1.168 267 V CA -1.464 60.874 62.300 0.063 0.000 1.015 267 V CB 2.822 34.740 31.823 0.158 0.000 1.050 267 V HN 0.327 nan 8.190 nan 0.000 0.433 268 R N 1.849 122.357 120.500 0.013 0.000 2.265 268 R HA 0.721 5.061 4.340 0.001 0.000 0.319 268 R C -1.176 174.977 176.300 -0.244 0.000 1.006 268 R CA -0.467 55.584 56.100 -0.082 0.000 0.880 268 R CB 1.679 31.951 30.300 -0.048 0.000 1.077 268 R HN 0.724 nan 8.270 nan 0.000 0.454 269 I N 4.725 125.054 120.570 -0.401 0.000 2.354 269 I HA 0.227 4.397 4.170 0.001 0.000 0.286 269 I C -1.738 173.986 176.117 -0.655 0.000 1.007 269 I CA -2.246 58.574 61.300 -0.800 0.000 1.167 269 I CB 1.872 39.485 38.000 -0.645 0.000 1.320 269 I HN 0.333 nan 8.210 nan 0.000 0.458 270 P HA 0.140 nan 4.420 nan 0.000 0.231 270 P C 0.008 176.983 177.300 -0.542 0.000 1.756 270 P CA -0.100 62.759 63.100 -0.402 0.000 0.990 270 P CB -0.316 31.275 31.700 -0.181 0.000 1.973 271 L N 0.868 121.629 121.223 -0.771 0.000 2.573 271 L HA 0.225 4.565 4.340 0.001 0.000 0.290 271 L C 0.808 177.344 176.870 -0.557 0.000 1.247 271 L CA 0.712 54.933 54.840 -1.031 0.000 0.876 271 L CB -0.191 41.496 42.059 -0.621 0.000 1.123 271 L HN 0.333 nan 8.230 nan 0.000 0.505 272 A N 3.876 126.429 122.820 -0.445 0.000 2.555 272 A HA 0.451 4.772 4.320 0.001 0.000 0.299 272 A C -2.890 174.740 177.584 0.077 0.000 0.962 272 A CA -1.037 50.934 52.037 -0.110 0.000 0.646 272 A CB 0.299 19.268 19.000 -0.051 0.000 1.327 272 A HN 0.403 nan 8.150 nan 0.000 0.428 273 P HA 0.387 nan 4.420 nan 0.000 0.267 273 P C 1.077 178.470 177.300 0.154 0.000 1.205 273 P CA 2.334 65.505 63.100 0.119 0.000 0.765 273 P CB 0.696 32.437 31.700 0.068 0.000 0.828 274 G N 3.238 112.145 108.800 0.178 0.000 2.162 274 G HA2 -0.337 3.623 3.960 0.001 0.000 0.260 274 G HA3 -0.337 3.623 3.960 0.001 0.000 0.260 274 G C 0.654 175.609 174.900 0.091 0.000 0.976 274 G CA 0.338 45.496 45.100 0.097 0.000 0.655 274 G HN 0.603 nan 8.290 nan 0.000 0.533 275 F N -0.264 119.686 119.950 -0.001 0.000 2.408 275 F HA 0.167 4.694 4.527 0.001 0.000 0.300 275 F C 1.966 177.735 175.800 -0.051 0.000 1.090 275 F CA 1.543 59.537 58.000 -0.010 0.000 1.427 275 F CB -0.037 38.981 39.000 0.030 0.000 1.070 275 F HN 0.341 nan 8.300 nan 0.000 0.549 276 Q N 0.387 119.787 119.800 -0.666 0.000 2.319 276 Q HA 0.101 4.441 4.340 0.001 0.000 0.202 276 Q C 2.049 177.850 176.000 -0.330 0.000 0.896 276 Q CA 0.058 55.557 55.803 -0.507 0.000 0.942 276 Q CB 0.600 29.126 28.738 -0.353 0.000 1.083 276 Q HN 0.422 nan 8.270 nan 0.000 0.510 277 V N 2.047 121.802 119.914 -0.266 0.000 2.515 277 V HA -0.146 3.975 4.120 0.001 0.000 0.250 277 V C -0.873 175.105 176.094 -0.193 0.000 1.058 277 V CA 1.567 63.771 62.300 -0.160 0.000 1.064 277 V CB -1.204 30.570 31.823 -0.083 0.000 0.675 277 V HN 0.305 nan 8.190 nan 0.000 0.461 278 P HA -0.144 nan 4.420 nan 0.000 0.218 278 P C 1.516 178.709 177.300 -0.177 0.000 1.148 278 P CA 1.574 64.504 63.100 -0.284 0.000 0.822 278 P CB -0.123 31.347 31.700 -0.384 0.000 0.784 279 F N 1.168 121.113 119.950 -0.008 0.000 2.113 279 F HA -0.013 4.515 4.527 0.001 0.000 0.297 279 F C 2.748 178.538 175.800 -0.017 0.000 1.103 279 F CA 0.600 58.591 58.000 -0.015 0.000 1.248 279 F CB -2.109 36.877 39.000 -0.023 0.000 0.999 279 F HN -0.069 nan 8.300 nan 0.000 0.475 280 A N -0.149 122.751 122.820 0.134 0.000 1.917 280 A HA -0.277 4.043 4.320 0.001 0.000 0.219 280 A C 2.224 179.822 177.584 0.022 0.000 1.182 280 A CA 2.260 54.325 52.037 0.048 0.000 0.633 280 A CB -1.080 17.923 19.000 0.005 0.000 0.819 280 A HN 0.459 nan 8.150 nan 0.000 0.448 281 D N -0.367 120.038 120.400 0.008 0.000 2.103 281 D HA -0.011 4.630 4.640 0.001 0.000 0.199 281 D C 2.162 178.470 176.300 0.014 0.000 0.978 281 D CA 1.285 55.284 54.000 -0.003 0.000 0.829 281 D CB -0.141 40.646 40.800 -0.022 0.000 0.981 281 D HN 0.321 nan 8.370 nan 0.000 0.464 282 A N 0.647 123.490 122.820 0.038 0.000 1.902 282 A HA -0.110 4.210 4.320 0.001 0.000 0.217 282 A C 2.598 180.204 177.584 0.036 0.000 1.181 282 A CA 1.473 53.537 52.037 0.045 0.000 0.623 282 A CB -0.741 18.307 19.000 0.081 0.000 0.818 282 A HN 0.235 nan 8.150 nan 0.000 0.443 283 V N -0.269 119.673 119.914 0.045 0.000 2.379 283 V HA -0.191 3.930 4.120 0.001 0.000 0.245 283 V C 2.601 178.697 176.094 0.003 0.000 1.044 283 V CA 2.083 64.399 62.300 0.027 0.000 1.036 283 V CB -0.773 31.069 31.823 0.032 0.000 0.664 283 V HN 0.660 nan 8.190 nan 0.000 0.453 284 R N 0.228 120.727 120.500 -0.001 0.000 2.096 284 R HA -0.172 4.169 4.340 0.001 0.000 0.235 284 R C 2.210 178.503 176.300 -0.011 0.000 1.127 284 R CA 1.728 57.819 56.100 -0.014 0.000 0.968 284 R CB -0.031 30.258 30.300 -0.019 0.000 0.861 284 R HN 0.432 nan 8.270 nan 0.000 0.440 285 K N -1.142 119.256 120.400 -0.004 0.000 2.308 285 K HA 0.105 4.426 4.320 0.001 0.000 0.197 285 K C 2.080 178.678 176.600 -0.003 0.000 1.049 285 K CA 0.370 56.654 56.287 -0.004 0.000 0.991 285 K CB 0.363 32.862 32.500 -0.002 0.000 0.836 285 K HN 0.062 nan 8.250 nan 0.000 0.500 286 R N -0.160 120.341 120.500 0.001 0.000 2.140 286 R HA 0.079 4.419 4.340 0.001 0.000 0.213 286 R C 1.565 177.863 176.300 -0.004 0.000 1.059 286 R CA 0.681 56.781 56.100 0.000 0.000 1.000 286 R CB 0.489 30.791 30.300 0.004 0.000 0.910 286 R HN -0.041 nan 8.270 nan 0.000 0.455 287 V N -1.370 118.540 119.914 -0.005 0.000 3.570 287 V HA 0.239 4.360 4.120 0.001 0.000 0.257 287 V C 1.152 177.236 176.094 -0.016 0.000 1.272 287 V CA 0.788 63.081 62.300 -0.011 0.000 1.079 287 V CB 0.970 32.787 31.823 -0.011 0.000 0.829 287 V HN 0.571 nan 8.190 nan 0.000 0.454 288 G N 1.030 109.820 108.800 -0.017 0.000 2.159 288 G HA2 -0.244 3.716 3.960 0.001 0.000 0.256 288 G HA3 -0.244 3.716 3.960 0.001 0.000 0.256 288 G C -0.080 174.803 174.900 -0.028 0.000 0.977 288 G CA 0.389 45.477 45.100 -0.020 0.000 0.652 288 G HN 0.418 nan 8.290 nan 0.000 0.531 289 L N 1.889 123.091 121.223 -0.035 0.000 2.281 289 L HA 0.609 4.950 4.340 0.001 0.000 0.285 289 L C 1.112 177.946 176.870 -0.059 0.000 1.074 289 L CA -0.950 53.860 54.840 -0.050 0.000 0.817 289 L CB 0.373 42.396 42.059 -0.061 0.000 1.168 289 L HN 0.264 nan 8.230 nan 0.000 0.434 290 R N 2.594 123.054 120.500 -0.068 0.000 2.678 290 R HA 0.167 4.508 4.340 0.001 0.000 0.264 290 R C -0.127 176.098 176.300 -0.125 0.000 0.995 290 R CA 1.006 57.053 56.100 -0.088 0.000 1.098 290 R CB -0.070 30.173 30.300 -0.095 0.000 0.949 290 R HN 0.831 nan 8.270 nan 0.000 0.422 291 T N -1.524 112.956 114.554 -0.123 0.000 2.906 291 T HA 0.594 4.945 4.350 0.001 0.000 0.295 291 T C -0.029 174.576 174.700 -0.158 0.000 1.061 291 T CA -0.954 61.067 62.100 -0.131 0.000 1.000 291 T CB 2.305 71.133 68.868 -0.067 0.000 1.103 291 T HN 0.583 nan 8.240 nan 0.000 0.486 292 G N 0.198 108.896 108.800 -0.171 0.000 2.417 292 G HA2 0.662 4.622 3.960 0.001 0.000 0.320 292 G HA3 0.662 4.622 3.960 0.001 0.000 0.320 292 G C -0.380 174.483 174.900 -0.063 0.000 1.204 292 G CA -0.821 44.195 45.100 -0.139 0.000 0.923 292 G HN 1.097 nan 8.290 nan 0.000 0.466 293 A N 1.369 124.166 122.820 -0.039 0.000 2.303 293 A HA 0.841 5.161 4.320 0.001 0.000 0.317 293 A C -0.524 177.060 177.584 0.000 0.000 1.149 293 A CA -0.752 51.274 52.037 -0.017 0.000 0.822 293 A CB 1.808 20.795 19.000 -0.021 0.000 1.131 293 A HN 1.611 nan 8.150 nan 0.000 0.493 294 V N 0.611 120.530 119.914 0.008 0.000 3.077 294 V HA 0.797 4.917 4.120 0.001 0.000 0.299 294 V C -0.291 175.819 176.094 0.026 0.000 1.276 294 V CA 0.794 63.114 62.300 0.033 0.000 0.993 294 V CB 2.099 33.959 31.823 0.062 0.000 1.076 294 V HN 2.464 nan 8.190 nan 0.000 0.434 295 G N 4.962 113.804 108.800 0.069 0.000 2.781 295 G HA2 0.193 4.154 3.960 0.001 0.000 0.468 295 G HA3 0.193 4.154 3.960 0.001 0.000 0.468 295 G C -0.450 174.565 174.900 0.192 0.000 1.186 295 G CA -0.360 44.826 45.100 0.142 0.000 1.220 295 G HN 1.838 nan 8.290 nan 0.000 0.564 296 L N 0.099 121.422 121.223 0.167 0.000 3.608 296 L HA -0.206 4.134 4.340 0.001 0.000 0.422 296 L C 0.495 177.411 176.870 0.078 0.000 1.260 296 L CA 0.583 55.498 54.840 0.124 0.000 0.889 296 L CB -1.131 41.028 42.059 0.166 0.000 1.821 296 L HN 0.621 nan 8.230 nan 0.000 0.884 297 I N 0.039 120.633 120.570 0.039 0.000 2.312 297 I HA 0.242 4.413 4.170 0.001 0.000 0.290 297 I C 1.260 177.331 176.117 -0.076 0.000 1.008 297 I CA 0.540 61.844 61.300 0.005 0.000 1.226 297 I CB 1.347 39.352 38.000 0.009 0.000 1.371 297 I HN 0.284 nan 8.210 nan 0.000 0.468 298 T N -0.848 113.669 114.554 -0.061 0.000 3.080 298 T HA 0.183 4.533 4.350 0.001 0.000 0.280 298 T C 0.497 175.186 174.700 -0.018 0.000 0.926 298 T CA -0.068 61.951 62.100 -0.135 0.000 0.883 298 T CB 0.469 69.317 68.868 -0.035 0.000 1.194 298 T HN 0.412 nan 8.240 nan 0.000 0.541 299 T N 3.080 117.724 114.554 0.150 0.000 2.916 299 T HA 0.515 4.865 4.350 0.001 0.000 0.298 299 T C -2.411 172.508 174.700 0.365 0.000 1.031 299 T CA -1.339 60.943 62.100 0.303 0.000 0.993 299 T CB 2.383 71.350 68.868 0.164 0.000 1.045 299 T HN -0.272 nan 8.240 nan 0.000 0.454 300 P HA 0.021 nan 4.420 nan 0.000 0.221 300 P C 0.874 178.269 177.300 0.159 0.000 1.150 300 P CA 0.830 64.080 63.100 0.249 0.000 0.800 300 P CB 0.403 32.173 31.700 0.117 0.000 0.787 301 E N -0.498 119.778 120.200 0.128 0.000 2.112 301 E HA -0.153 4.198 4.350 0.001 0.000 0.190 301 E C 2.150 178.797 176.600 0.079 0.000 0.979 301 E CA 0.730 57.184 56.400 0.089 0.000 0.814 301 E CB -0.729 29.015 29.700 0.074 0.000 0.762 301 E HN 0.342 nan 8.360 nan 0.000 0.460 302 Q N 0.650 120.504 119.800 0.090 0.000 2.050 302 Q HA -0.188 4.152 4.340 0.001 0.000 0.202 302 Q C 2.074 178.112 176.000 0.063 0.000 0.980 302 Q CA 1.758 57.604 55.803 0.071 0.000 0.840 302 Q CB -0.198 28.587 28.738 0.077 0.000 0.898 302 Q HN 0.278 nan 8.270 nan 0.000 0.424 303 A N 0.771 123.641 122.820 0.085 0.000 1.877 303 A HA -0.239 4.081 4.320 0.001 0.000 0.216 303 A C 1.920 179.522 177.584 0.030 0.000 1.186 303 A CA 1.798 53.872 52.037 0.061 0.000 0.620 303 A CB -0.784 18.276 19.000 0.101 0.000 0.822 303 A HN 0.573 nan 8.150 nan 0.000 0.443 304 E N -0.222 120.002 120.200 0.041 0.000 2.110 304 E HA -0.126 4.224 4.350 0.001 0.000 0.193 304 E C 1.917 178.529 176.600 0.020 0.000 0.988 304 E CA 2.077 58.491 56.400 0.023 0.000 0.804 304 E CB -0.599 29.129 29.700 0.046 0.000 0.745 304 E HN 0.501 nan 8.360 nan 0.000 0.458 305 T N 0.897 115.468 114.554 0.028 0.000 2.857 305 T HA -0.097 4.254 4.350 0.001 0.000 0.266 305 T C 1.735 176.442 174.700 0.012 0.000 1.048 305 T CA 1.316 63.429 62.100 0.022 0.000 1.139 305 T CB -0.348 68.537 68.868 0.028 0.000 0.874 305 T HN 0.366 nan 8.240 nan 0.000 0.455 306 L N -0.002 121.227 121.223 0.011 0.000 2.217 306 L HA 0.184 4.524 4.340 0.001 0.000 0.211 306 L C 2.037 178.903 176.870 -0.007 0.000 1.107 306 L CA 1.403 56.243 54.840 0.000 0.000 0.783 306 L CB -1.058 41.000 42.059 -0.002 0.000 0.919 306 L HN 0.142 nan 8.230 nan 0.000 0.442 307 L N -0.704 120.514 121.223 -0.009 0.000 2.005 307 L HA -0.118 4.222 4.340 0.001 0.000 0.207 307 L C 2.943 179.808 176.870 -0.009 0.000 1.072 307 L CA 1.013 55.843 54.840 -0.015 0.000 0.744 307 L CB -0.913 41.130 42.059 -0.025 0.000 0.895 307 L HN 0.334 nan 8.230 nan 0.000 0.433 308 Q N 0.205 120.004 119.800 -0.002 0.000 2.152 308 Q HA -0.222 4.118 4.340 0.001 0.000 0.206 308 Q C 2.237 178.237 176.000 0.001 0.000 0.985 308 Q CA 1.903 57.707 55.803 0.002 0.000 0.863 308 Q CB -0.446 28.297 28.738 0.009 0.000 0.904 308 Q HN 0.562 nan 8.270 nan 0.000 0.422 309 A N -0.206 122.614 122.820 -0.000 0.000 2.235 309 A HA 0.242 4.562 4.320 0.001 0.000 0.208 309 A C 1.476 179.056 177.584 -0.005 0.000 1.172 309 A CA 0.984 53.020 52.037 -0.001 0.000 0.786 309 A CB -0.422 18.577 19.000 -0.001 0.000 0.804 309 A HN 0.464 nan 8.150 nan 0.000 0.479 310 G N -1.012 107.783 108.800 -0.008 0.000 2.198 310 G HA2 -0.270 3.691 3.960 0.001 0.000 0.260 310 G HA3 -0.270 3.691 3.960 0.001 0.000 0.260 310 G C 0.838 175.729 174.900 -0.014 0.000 1.025 310 G CA 0.712 45.805 45.100 -0.011 0.000 0.769 310 G HN 0.530 nan 8.290 nan 0.000 0.507 311 S N -0.674 115.016 115.700 -0.016 0.000 2.496 311 S HA 0.584 5.054 4.470 0.001 0.000 0.224 311 S C 1.115 175.701 174.600 -0.024 0.000 0.996 311 S CA 1.463 59.651 58.200 -0.019 0.000 0.927 311 S CB 0.199 63.385 63.200 -0.022 0.000 0.774 311 S HN 1.904 nan 8.310 nan 0.000 0.524 312 A N 0.357 123.160 122.820 -0.028 0.000 2.566 312 A HA 0.592 4.912 4.320 0.001 0.000 0.290 312 A C -1.219 176.338 177.584 -0.044 0.000 1.071 312 A CA -0.642 51.372 52.037 -0.040 0.000 0.658 312 A CB 0.244 19.220 19.000 -0.040 0.000 1.285 312 A HN 0.080 nan 8.150 nan 0.000 0.427 313 D N -0.974 119.391 120.400 -0.060 0.000 2.423 313 D HA 0.372 5.013 4.640 0.001 0.000 0.208 313 D C -0.237 176.029 176.300 -0.056 0.000 1.068 313 D CA 0.419 54.386 54.000 -0.055 0.000 0.860 313 D CB 0.757 41.519 40.800 -0.064 0.000 0.992 313 D HN 0.272 nan 8.370 nan 0.000 0.504 314 L N 0.479 121.662 121.223 -0.067 0.000 2.434 314 L HA 0.519 4.859 4.340 0.001 0.000 0.260 314 L C -1.723 175.123 176.870 -0.040 0.000 0.983 314 L CA -1.033 53.776 54.840 -0.053 0.000 0.820 314 L CB 2.262 44.280 42.059 -0.068 0.000 1.361 314 L HN -0.289 nan 8.230 nan 0.000 0.410 315 V N 5.115 125.017 119.914 -0.020 0.000 2.417 315 V HA 0.527 4.648 4.120 0.001 0.000 0.291 315 V C -0.541 175.565 176.094 0.021 0.000 1.024 315 V CA -0.461 61.837 62.300 -0.004 0.000 0.861 315 V CB 1.584 33.404 31.823 -0.004 0.000 0.985 315 V HN 0.563 nan 8.190 nan 0.000 0.436 316 L N 6.318 127.557 121.223 0.027 0.000 2.307 316 L HA 0.611 4.951 4.340 0.001 0.000 0.284 316 L C -0.529 176.366 176.870 0.042 0.000 1.023 316 L CA -0.015 54.856 54.840 0.051 0.000 0.810 316 L CB 1.513 43.609 42.059 0.062 0.000 1.231 316 L HN 0.433 nan 8.230 nan 0.000 0.423 317 L N 2.416 123.665 121.223 0.044 0.000 2.341 317 L HA 0.720 5.061 4.340 0.001 0.000 0.278 317 L C 0.659 177.558 176.870 0.048 0.000 1.005 317 L CA -0.319 54.527 54.840 0.010 0.000 0.818 317 L CB 1.637 43.664 42.059 -0.053 0.000 1.259 317 L HN 0.738 nan 8.230 nan 0.000 0.418 318 G N 1.472 110.303 108.800 0.051 0.000 2.583 318 G HA2 0.130 4.090 3.960 0.001 0.000 0.214 318 G HA3 0.130 4.090 3.960 0.001 0.000 0.214 318 G C 1.103 176.047 174.900 0.074 0.000 2.072 318 G CA -0.255 44.899 45.100 0.091 0.000 0.745 318 G HN 0.565 nan 8.290 nan 0.000 0.762 319 R N -0.367 120.175 120.500 0.071 0.000 2.133 319 R HA -0.099 4.241 4.340 0.001 0.000 0.247 319 R C 2.451 178.768 176.300 0.028 0.000 1.151 319 R CA 1.402 57.539 56.100 0.062 0.000 0.971 319 R CB -0.763 29.573 30.300 0.061 0.000 0.866 319 R HN 0.210 nan 8.270 nan 0.000 0.447 320 V N 1.055 120.952 119.914 -0.028 0.000 2.594 320 V HA -0.145 3.975 4.120 0.001 0.000 0.253 320 V C 1.733 177.807 176.094 -0.034 0.000 1.069 320 V CA 1.563 63.816 62.300 -0.079 0.000 1.082 320 V CB -0.114 31.554 31.823 -0.257 0.000 0.680 320 V HN 0.304 nan 8.190 nan 0.000 0.469 321 L N -0.947 120.272 121.223 -0.005 0.000 2.492 321 L HA 0.034 4.374 4.340 0.001 0.000 0.223 321 L C 2.107 179.026 176.870 0.080 0.000 1.132 321 L CA 0.499 55.373 54.840 0.057 0.000 0.850 321 L CB -0.198 41.903 42.059 0.069 0.000 0.966 321 L HN 0.325 nan 8.230 nan 0.000 0.454 322 L N -0.028 121.249 121.223 0.089 0.000 2.072 322 L HA -0.123 4.217 4.340 0.001 0.000 0.205 322 L C 2.630 179.550 176.870 0.084 0.000 1.079 322 L CA 1.205 56.115 54.840 0.116 0.000 0.752 322 L CB -0.360 41.774 42.059 0.126 0.000 0.906 322 L HN 0.377 nan 8.230 nan 0.000 0.436 323 R N -1.065 119.473 120.500 0.062 0.000 2.280 323 R HA 0.064 4.404 4.340 0.001 0.000 0.195 323 R C -0.141 176.189 176.300 0.048 0.000 0.935 323 R CA 0.433 56.561 56.100 0.046 0.000 1.033 323 R CB 0.032 30.354 30.300 0.037 0.000 0.964 323 R HN 0.040 nan 8.270 nan 0.000 0.489 324 D N 0.619 121.063 120.400 0.074 0.000 2.668 324 D HA 0.169 4.809 4.640 0.001 0.000 0.247 324 D C -2.039 174.370 176.300 0.183 0.000 1.268 324 D CA -2.165 51.904 54.000 0.115 0.000 0.842 324 D CB 1.503 42.402 40.800 0.164 0.000 1.399 324 D HN -0.135 nan 8.370 nan 0.000 0.530 325 P HA -0.110 nan 4.420 nan 0.000 0.222 325 P C 0.663 178.249 177.300 0.477 0.000 1.147 325 P CA 0.688 63.939 63.100 0.251 0.000 0.790 325 P CB 0.143 31.961 31.700 0.197 0.000 0.780 326 Y N -2.190 118.205 120.300 0.160 0.000 2.493 326 Y HA 0.194 4.744 4.550 0.000 0.000 0.275 326 Y C 1.921 177.953 175.900 0.220 0.000 1.183 326 Y CA -1.806 56.404 58.100 0.185 0.000 1.258 326 Y CB -1.499 37.068 38.460 0.177 0.000 1.108 326 Y HN -0.142 nan 8.280 nan 0.000 0.521 327 F N 2.577 122.676 119.950 0.248 0.000 2.063 327 F HA -0.238 4.289 4.527 0.000 0.000 0.298 327 F C -0.914 175.011 175.800 0.209 0.000 1.105 327 F CA 1.873 59.988 58.000 0.191 0.000 1.215 327 F CB -1.181 37.910 39.000 0.150 0.000 0.972 327 F HN 0.005 nan 8.300 nan 0.000 0.483 328 P HA -0.152 nan 4.420 nan 0.000 0.217 328 P C 2.087 179.425 177.300 0.064 0.000 1.150 328 P CA 1.615 64.839 63.100 0.207 0.000 0.832 328 P CB -0.158 31.731 31.700 0.315 0.000 0.787 329 L N -0.844 120.412 121.223 0.055 0.000 2.012 329 L HA -0.172 4.168 4.340 0.001 0.000 0.210 329 L C 2.573 179.485 176.870 0.069 0.000 1.073 329 L CA 1.719 56.548 54.840 -0.018 0.000 0.748 329 L CB -0.722 41.366 42.059 0.049 0.000 0.891 329 L HN -0.029 nan 8.230 nan 0.000 0.431 330 R N -0.194 120.383 120.500 0.128 0.000 2.148 330 R HA -0.016 4.324 4.340 0.001 0.000 0.223 330 R C 2.362 178.589 176.300 -0.122 0.000 1.088 330 R CA 0.995 57.134 56.100 0.065 0.000 0.985 330 R CB -0.275 30.052 30.300 0.044 0.000 0.880 330 R HN 0.323 nan 8.270 nan 0.000 0.451 331 A N 1.573 124.215 122.820 -0.297 0.000 1.930 331 A HA -0.062 4.258 4.320 0.001 0.000 0.217 331 A C 2.398 179.919 177.584 -0.105 0.000 1.175 331 A CA 1.483 53.342 52.037 -0.297 0.000 0.627 331 A CB -0.464 18.229 19.000 -0.512 0.000 0.815 331 A HN 0.342 nan 8.150 nan 0.000 0.443 332 A N 0.163 122.781 122.820 -0.337 0.000 1.873 332 A HA -0.245 4.075 4.320 0.001 0.000 0.218 332 A C 2.129 179.538 177.584 -0.291 0.000 1.193 332 A CA 2.312 53.911 52.037 -0.730 0.000 0.629 332 A CB -0.538 17.852 19.000 -1.017 0.000 0.826 332 A HN 0.550 nan 8.150 nan 0.000 0.447 333 K N -0.402 119.895 120.400 -0.171 0.000 2.097 333 K HA -0.021 4.300 4.320 0.001 0.000 0.206 333 K C 1.966 178.542 176.600 -0.041 0.000 1.049 333 K CA 1.270 57.514 56.287 -0.073 0.000 0.933 333 K CB -0.356 32.150 32.500 0.010 0.000 0.717 333 K HN 0.360 nan 8.250 nan 0.000 0.442 334 A N 0.490 123.289 122.820 -0.035 0.000 2.125 334 A HA -0.048 4.272 4.320 0.001 0.000 0.219 334 A C 1.680 179.274 177.584 0.017 0.000 1.156 334 A CA 1.008 53.041 52.037 -0.007 0.000 0.671 334 A CB -0.329 18.666 19.000 -0.008 0.000 0.794 334 A HN 0.349 nan 8.150 nan 0.000 0.459 335 L N -1.576 119.662 121.223 0.024 0.000 2.667 335 L HA 0.258 4.598 4.340 0.001 0.000 0.232 335 L C 1.477 178.368 176.870 0.034 0.000 1.138 335 L CA 0.440 55.318 54.840 0.063 0.000 0.921 335 L CB 0.041 42.196 42.059 0.160 0.000 1.180 335 L HN 0.533 nan 8.230 nan 0.000 0.487 336 G N 0.590 109.389 108.800 -0.001 0.000 2.136 336 G HA2 -0.235 3.725 3.960 0.001 0.000 0.242 336 G HA3 -0.235 3.725 3.960 0.001 0.000 0.242 336 G C 0.045 174.926 174.900 -0.031 0.000 0.989 336 G CA 0.082 45.176 45.100 -0.009 0.000 0.682 336 G HN 0.127 nan 8.290 nan 0.000 0.522 337 V N 0.712 120.580 119.914 -0.077 0.000 2.472 337 V HA 0.769 4.889 4.120 0.001 0.000 0.290 337 V C 0.856 176.850 176.094 -0.167 0.000 1.037 337 V CA -0.372 61.854 62.300 -0.124 0.000 0.908 337 V CB 1.683 33.384 31.823 -0.204 0.000 0.985 337 V HN 1.102 nan 8.190 nan 0.000 0.454 338 A N 7.441 130.183 122.820 -0.130 0.000 2.404 338 A HA 0.622 4.943 4.320 0.001 0.000 0.273 338 A C -2.027 175.438 177.584 -0.199 0.000 1.144 338 A CA -1.056 50.905 52.037 -0.126 0.000 0.806 338 A CB -0.234 18.716 19.000 -0.082 0.000 1.080 338 A HN 0.666 nan 8.150 nan 0.000 0.509 339 P HA 0.189 nan 4.420 nan 0.000 0.275 339 P C -0.513 176.605 177.300 -0.303 0.000 1.227 339 P CA -0.301 62.595 63.100 -0.341 0.000 0.781 339 P CB 0.649 32.103 31.700 -0.411 0.000 0.906 340 E N 1.122 121.165 120.200 -0.262 0.000 2.081 340 E HA 0.205 4.555 4.350 0.001 0.000 0.270 340 E C 0.127 176.557 176.600 -0.285 0.000 1.180 340 E CA -0.326 55.942 56.400 -0.220 0.000 0.926 340 E CB 0.165 29.777 29.700 -0.146 0.000 1.035 340 E HN 0.298 nan 8.360 nan 0.000 0.418 341 V N 1.819 121.543 119.914 -0.317 0.000 2.815 341 V HA 0.644 4.765 4.120 0.001 0.000 0.314 341 V C -2.501 173.461 176.094 -0.221 0.000 1.064 341 V CA -2.767 59.323 62.300 -0.350 0.000 0.952 341 V CB 1.415 32.884 31.823 -0.590 0.000 1.020 341 V HN 0.399 nan 8.190 nan 0.000 0.439 342 P HA 0.272 nan 4.420 nan 0.000 0.266 342 P C -2.301 174.888 177.300 -0.186 0.000 1.195 342 P CA -1.072 61.869 63.100 -0.265 0.000 0.768 342 P CB 0.025 31.422 31.700 -0.505 0.000 0.838 343 P HA -0.179 nan 4.420 nan 0.000 0.218 343 P C 1.244 178.526 177.300 -0.029 0.000 1.148 343 P CA 1.437 64.496 63.100 -0.068 0.000 0.822 343 P CB -0.039 31.622 31.700 -0.066 0.000 0.784 344 Q N -2.102 117.644 119.800 -0.090 0.000 2.234 344 Q HA -0.163 4.177 4.340 0.001 0.000 0.206 344 Q C 1.106 177.255 176.000 0.248 0.000 0.980 344 Q CA 1.271 57.073 55.803 -0.001 0.000 0.869 344 Q CB -0.602 28.063 28.738 -0.122 0.000 0.912 344 Q HN 0.386 nan 8.270 nan 0.000 0.436 345 Y N -0.847 119.500 120.300 0.079 0.000 2.467 345 Y HA 0.171 4.722 4.550 0.001 0.000 0.250 345 Y C 1.745 177.771 175.900 0.209 0.000 1.155 345 Y CA -0.310 57.890 58.100 0.167 0.000 1.249 345 Y CB -0.043 38.559 38.460 0.237 0.000 1.146 345 Y HN 0.093 nan 8.280 nan 0.000 0.524 346 Q N 1.291 121.242 119.800 0.251 0.000 2.077 346 Q HA -0.185 4.155 4.340 0.001 0.000 0.206 346 Q C 1.918 178.038 176.000 0.201 0.000 0.989 346 Q CA 1.920 57.829 55.803 0.177 0.000 0.853 346 Q CB -0.094 28.693 28.738 0.082 0.000 0.907 346 Q HN 0.308 nan 8.270 nan 0.000 0.418 347 R N -1.155 119.438 120.500 0.156 0.000 2.328 347 R HA -0.014 4.326 4.340 0.001 0.000 0.207 347 R C 1.819 178.174 176.300 0.091 0.000 1.056 347 R CA 0.740 56.902 56.100 0.105 0.000 1.016 347 R CB -0.197 30.147 30.300 0.073 0.000 0.872 347 R HN 0.350 nan 8.270 nan 0.000 0.471 348 G N -0.444 108.445 108.800 0.149 0.000 2.683 348 G HA2 0.014 3.974 3.960 0.001 0.000 0.213 348 G HA3 0.014 3.974 3.960 0.001 0.000 0.213 348 G C 0.196 174.987 174.900 -0.181 0.000 1.142 348 G CA 0.086 45.178 45.100 -0.013 0.000 0.793 348 G HN 0.021 nan 8.290 nan 0.000 0.534 349 F N 0.000 119.960 119.950 0.017 0.000 2.286 349 F HA 0.000 4.527 4.527 0.001 0.000 0.279 349 F CA 0.000 58.001 58.000 0.001 0.000 1.383 349 F CB 0.000 39.001 39.000 0.001 0.000 1.145 349 F HN 0.000 nan 8.300 nan 0.000 0.574