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 3gd1_1_E DATA FIRST_RESID 8 DATA SEQUENCE VFKKAXXXXX XTVYLGKRDF VDHXXLVEPV DGVVLXXXXX XXXXXXXVTL DATA SEQUENCE TCAFRYGREX XXXLGLTFRK DLFVAXXXXX XXXXXXXXPL TRLQERLIKK DATA SEQUENCE LGEHAYPFTF EIPPNLPCSV TLQPGPXXXX KACGVDYEVK AFXXXXXXXX DATA SEQUENCE XXKRNSVRLV IRKVQYAPER PXXQPTAETT RQFLMSDKPL HLEASLDKEI DATA SEQUENCE YYHGEPISVN VHVTNNTNKT VKKIKISVRQ YADICLFNTA QYKCPVAMEE DATA SEQUENCE ADDTVAPSST FCKVYTLTPF LANNXXKRGL ALDGKLKHED TNLASSTLLR DATA SEQUENCE EGANREILGI IVSYKVKVKL VVSRGGLLGD LASSDVAVEL PFTLMHPKPX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX FEDFAR 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 175.944 176.094 -0.250 0.000 1.182 8 V CA 0.000 62.177 62.300 -0.205 0.000 1.235 8 V CB 0.000 31.790 31.823 -0.056 0.000 1.184 9 F N 3.363 123.409 119.950 0.160 0.000 2.432 9 F HA 0.889 5.418 4.527 0.004 0.000 0.329 9 F C 0.373 176.300 175.800 0.212 0.000 1.076 9 F CA -0.637 57.494 58.000 0.219 0.000 1.018 9 F CB 1.656 40.864 39.000 0.347 0.000 1.201 9 F HN 0.588 nan 8.300 nan 0.000 0.489 10 K N 0.419 121.033 120.400 0.357 0.000 2.548 10 K HA 0.771 5.093 4.320 0.004 0.000 0.282 10 K C -1.894 174.740 176.600 0.056 0.000 1.006 10 K CA -1.236 55.115 56.287 0.107 0.000 0.892 10 K CB 2.906 35.462 32.500 0.094 0.000 1.499 10 K HN 0.643 nan 8.250 nan 0.000 0.433 11 K N 0.309 120.635 120.400 -0.124 0.000 2.551 11 K HA 0.726 5.048 4.320 0.004 0.000 0.269 11 K C -1.883 174.639 176.600 -0.131 0.000 0.949 11 K CA -0.710 55.534 56.287 -0.072 0.000 0.849 11 K CB 2.436 34.892 32.500 -0.074 0.000 1.411 11 K HN 0.852 nan 8.250 nan 0.000 0.432 20 V N 0.199 119.757 119.914 -0.594 0.000 2.459 20 V HA 0.896 5.018 4.120 0.004 0.000 0.295 20 V C -1.560 174.080 176.094 -0.758 0.000 1.029 20 V CA -0.880 61.099 62.300 -0.535 0.000 0.874 20 V CB 0.662 32.312 31.823 -0.288 0.000 0.985 20 V HN 0.847 nan 8.190 nan 0.000 0.438 21 Y N 4.722 125.071 120.300 0.082 0.000 2.462 21 Y HA 0.895 5.447 4.550 0.004 0.000 0.346 21 Y C -0.419 175.547 175.900 0.109 0.000 0.976 21 Y CA -1.218 56.928 58.100 0.077 0.000 1.044 21 Y CB 2.208 40.691 38.460 0.037 0.000 1.230 21 Y HN 0.839 nan 8.280 nan 0.000 0.455 22 L N 1.313 122.708 121.223 0.287 0.000 2.666 22 L HA 0.809 5.151 4.340 0.004 0.000 0.259 22 L C -1.081 176.017 176.870 0.381 0.000 0.919 22 L CA -0.145 54.870 54.840 0.292 0.000 0.927 22 L CB 2.127 44.370 42.059 0.307 0.000 1.423 22 L HN 0.754 nan 8.230 nan 0.000 0.426 23 G N 2.890 111.868 108.800 0.297 0.000 2.368 23 G HA2 0.538 4.501 3.960 0.004 0.000 0.320 23 G HA3 0.538 4.501 3.960 0.004 0.000 0.320 23 G C -0.926 174.120 174.900 0.244 0.000 1.158 23 G CA -0.364 44.905 45.100 0.281 0.000 0.912 23 G HN 1.005 nan 8.290 nan 0.000 0.456 24 K N 1.933 122.539 120.400 0.343 0.000 5.384 24 K HA -0.137 4.185 4.320 0.004 0.000 0.808 24 K C 1.171 177.550 176.600 -0.369 0.000 1.522 24 K CA 0.050 56.307 56.287 -0.051 0.000 1.573 24 K CB -0.439 31.881 32.500 -0.300 0.000 2.342 24 K HN 0.741 nan 8.250 nan 0.000 0.297 25 R N 1.103 121.384 120.500 -0.365 0.000 2.070 25 R HA -0.094 4.248 4.340 0.004 0.000 0.233 25 R C 0.063 176.242 176.300 -0.202 0.000 1.137 25 R CA 1.894 57.832 56.100 -0.270 0.000 0.945 25 R CB -0.064 29.893 30.300 -0.571 0.000 0.845 25 R HN 0.546 nan 8.270 nan 0.000 0.430 26 D N -0.025 120.177 120.400 -0.329 0.000 2.177 26 D HA 0.244 4.886 4.640 0.004 0.000 0.247 26 D C -0.443 175.665 176.300 -0.321 0.000 1.063 26 D CA -0.066 53.818 54.000 -0.193 0.000 0.867 26 D CB 1.093 41.762 40.800 -0.218 0.000 1.168 26 D HN -0.150 nan 8.370 nan 0.000 0.445 27 F N -0.056 119.837 119.950 -0.096 0.000 2.556 27 F HA 0.384 4.913 4.527 0.004 0.000 0.327 27 F C 0.490 176.268 175.800 -0.037 0.000 1.059 27 F CA -1.156 56.822 58.000 -0.038 0.000 0.953 27 F CB 1.244 40.230 39.000 -0.022 0.000 1.227 27 F HN -0.028 nan 8.300 nan 0.000 0.478 28 V N 0.837 120.885 119.914 0.225 0.000 2.743 28 V HA 0.332 4.455 4.120 0.004 0.000 0.301 28 V C -0.554 175.654 176.094 0.191 0.000 1.057 28 V CA -0.459 61.947 62.300 0.176 0.000 1.006 28 V CB 1.634 33.616 31.823 0.266 0.000 1.024 28 V HN 0.682 nan 8.190 nan 0.000 0.473 29 D N 0.491 120.934 120.400 0.071 0.000 2.527 29 D HA 0.474 5.116 4.640 0.004 0.000 0.233 29 D C -1.093 175.169 176.300 -0.064 0.000 1.063 29 D CA -0.325 53.740 54.000 0.109 0.000 0.880 29 D CB 1.883 42.717 40.800 0.057 0.000 1.457 29 D HN 0.698 nan 8.370 nan 0.000 0.475 34 V N 0.529 120.505 119.914 0.103 0.000 2.715 34 V HA 0.608 4.730 4.120 0.004 0.000 0.310 34 V C 0.479 176.657 176.094 0.141 0.000 1.054 34 V CA -0.815 61.575 62.300 0.149 0.000 0.928 34 V CB 2.178 34.044 31.823 0.073 0.000 1.007 34 V HN 0.965 nan 8.190 nan 0.000 0.437 35 E N 4.854 125.182 120.200 0.213 0.000 2.220 35 E HA 0.203 4.556 4.350 0.004 0.000 0.272 35 E C -2.365 174.365 176.600 0.217 0.000 1.099 35 E CA -1.424 55.120 56.400 0.240 0.000 0.907 35 E CB 0.883 30.785 29.700 0.337 0.000 1.022 35 E HN 0.407 nan 8.360 nan 0.000 0.428 36 P HA -0.109 nan 4.420 nan 0.000 0.269 36 P C -1.022 176.294 177.300 0.027 0.000 1.211 36 P CA -0.129 63.021 63.100 0.084 0.000 0.781 36 P CB 0.525 32.286 31.700 0.102 0.000 0.877 37 V N 3.251 123.104 119.914 -0.102 0.000 2.353 37 V HA 0.125 4.247 4.120 0.004 0.000 0.264 37 V C 0.034 176.251 176.094 0.204 0.000 1.049 37 V CA 0.160 62.334 62.300 -0.210 0.000 0.896 37 V CB 0.226 31.992 31.823 -0.096 0.000 1.025 37 V HN 0.460 nan 8.190 nan 0.000 0.475 38 D N 4.726 125.334 120.400 0.348 0.000 2.392 38 D HA 0.631 5.273 4.640 0.004 0.000 0.228 38 D C 0.294 176.664 176.300 0.116 0.000 1.074 38 D CA 0.257 54.367 54.000 0.184 0.000 0.838 38 D CB 2.259 43.169 40.800 0.183 0.000 1.067 38 D HN 0.722 nan 8.370 nan 0.000 0.511 39 G N 0.060 108.688 108.800 -0.286 0.000 2.677 39 G HA2 0.598 4.560 3.960 0.004 0.000 0.291 39 G HA3 0.598 4.560 3.960 0.004 0.000 0.291 39 G C -0.823 173.327 174.900 -1.251 0.000 1.435 39 G CA -0.641 44.184 45.100 -0.458 0.000 0.826 39 G HN 0.315 nan 8.290 nan 0.000 0.491 40 V N -2.522 117.127 119.914 -0.441 0.000 3.167 40 V HA 0.927 5.049 4.120 0.004 0.000 0.310 40 V C -0.894 175.429 176.094 0.383 0.000 1.207 40 V CA -1.157 61.050 62.300 -0.156 0.000 1.059 40 V CB 1.349 33.153 31.823 -0.031 0.000 1.079 40 V HN 1.405 nan 8.190 nan 0.000 0.446 41 V N 1.616 121.774 119.914 0.407 0.000 2.925 41 V HA 0.655 4.778 4.120 0.004 0.000 0.311 41 V C -0.105 176.199 176.094 0.350 0.000 1.104 41 V CA -0.668 61.859 62.300 0.379 0.000 0.954 41 V CB 1.823 33.801 31.823 0.258 0.000 1.022 41 V HN 1.254 nan 8.190 nan 0.000 0.427 56 T N 2.375 116.854 114.554 -0.124 0.000 2.907 56 T HA 0.904 5.256 4.350 0.004 0.000 0.290 56 T C -1.027 173.550 174.700 -0.206 0.000 1.066 56 T CA -0.852 61.282 62.100 0.058 0.000 1.012 56 T CB 2.457 71.372 68.868 0.079 0.000 1.184 56 T HN 0.704 nan 8.240 nan 0.000 0.522 57 L N 2.078 123.063 121.223 -0.396 0.000 2.446 57 L HA 0.586 4.928 4.340 0.004 0.000 0.268 57 L C -0.590 176.140 176.870 -0.234 0.000 0.975 57 L CA -0.526 54.059 54.840 -0.424 0.000 0.848 57 L CB 1.788 43.401 42.059 -0.744 0.000 1.225 57 L HN 1.155 nan 8.230 nan 0.000 0.410 58 T N 0.356 114.834 114.554 -0.128 0.000 2.859 58 T HA 0.353 4.705 4.350 0.004 0.000 0.281 58 T C -0.384 174.279 174.700 -0.061 0.000 1.005 58 T CA -0.655 61.403 62.100 -0.069 0.000 1.025 58 T CB 1.584 70.401 68.868 -0.084 0.000 0.977 58 T HN 0.614 nan 8.240 nan 0.000 0.458 59 C N 3.367 122.643 119.300 -0.041 0.000 2.264 59 C HA 0.850 5.312 4.460 0.004 0.000 0.324 59 C C 0.366 175.256 174.990 -0.167 0.000 1.267 59 C CA -0.139 58.698 59.018 -0.302 0.000 1.618 59 C CB -1.576 25.840 27.740 -0.540 0.000 2.278 59 C HN 1.196 nan 8.230 nan 0.000 0.499 60 A N 5.079 127.803 122.820 -0.160 0.000 2.430 60 A HA 0.833 5.155 4.320 0.004 0.000 0.300 60 A C -1.188 176.419 177.584 0.039 0.000 1.124 60 A CA -0.521 51.494 52.037 -0.037 0.000 0.766 60 A CB 1.009 19.980 19.000 -0.050 0.000 1.328 60 A HN 1.045 nan 8.150 nan 0.000 0.424 61 F N 1.724 121.662 119.950 -0.021 0.000 2.415 61 F HA 0.642 5.172 4.527 0.005 0.000 0.348 61 F C 0.539 176.390 175.800 0.085 0.000 1.119 61 F CA -0.820 57.204 58.000 0.041 0.000 1.069 61 F CB 0.980 40.050 39.000 0.116 0.000 1.124 61 F HN 0.771 nan 8.300 nan 0.000 0.472 62 R N 4.287 124.466 120.500 -0.535 0.000 2.700 62 R HA 0.714 5.056 4.340 0.004 0.000 0.253 62 R C -2.122 173.735 176.300 -0.738 0.000 1.091 62 R CA -0.699 55.101 56.100 -0.499 0.000 1.104 62 R CB 1.381 31.531 30.300 -0.250 0.000 1.202 62 R HN 0.648 nan 8.270 nan 0.000 0.532 63 Y N -1.112 118.889 120.300 -0.497 0.000 2.337 63 Y HA 0.398 4.950 4.550 0.003 0.000 0.318 63 Y C 0.123 175.865 175.900 -0.263 0.000 1.258 63 Y CA -0.013 57.846 58.100 -0.400 0.000 1.132 63 Y CB 1.677 39.842 38.460 -0.491 0.000 1.307 63 Y HN 0.914 nan 8.280 nan 0.000 0.428 64 G N 2.054 110.986 108.800 0.221 0.000 2.436 64 G HA2 0.280 4.243 3.960 0.004 0.000 0.204 64 G HA3 0.280 4.243 3.960 0.004 0.000 0.204 64 G C 0.367 175.288 174.900 0.035 0.000 1.026 64 G CA 0.706 45.916 45.100 0.184 0.000 0.658 64 G HN 1.906 nan 8.290 nan 0.000 0.499 65 R N -0.497 119.984 120.500 -0.031 0.000 2.496 65 R HA 0.439 4.781 4.340 0.004 0.000 0.326 65 R C 0.475 176.762 176.300 -0.022 0.000 1.032 65 R CA 2.506 58.580 56.100 -0.043 0.000 0.827 65 R CB -2.679 nan 30.300 nan 0.000 2.368 65 R HN 2.708 nan 8.270 nan 0.000 0.490 72 G N -1.407 107.381 108.800 -0.020 0.000 2.763 72 G HA2 0.626 4.588 3.960 0.004 0.000 0.205 72 G HA3 0.626 4.588 3.960 0.004 0.000 0.205 72 G C 0.739 175.624 174.900 -0.026 0.000 1.137 72 G CA 0.648 45.737 45.100 -0.017 0.000 0.839 72 G HN 1.810 nan 8.290 nan 0.000 0.596 73 L N -1.186 120.020 121.223 -0.029 0.000 3.233 73 L HA -0.232 4.110 4.340 0.004 0.000 0.335 73 L C 1.054 177.900 176.870 -0.039 0.000 1.091 73 L CA 1.723 56.536 54.840 -0.044 0.000 1.236 73 L CB -0.731 41.285 42.059 -0.072 0.000 1.164 73 L HN 0.306 nan 8.230 nan 0.000 0.490 74 T N -1.015 113.490 114.554 -0.081 0.000 3.231 74 T HA 0.338 4.690 4.350 0.004 0.000 0.269 74 T C -0.770 173.775 174.700 -0.257 0.000 0.849 74 T CA 0.654 62.681 62.100 -0.121 0.000 0.837 74 T CB 0.249 69.062 68.868 -0.092 0.000 1.254 74 T HN 0.629 nan 8.240 nan 0.000 0.640 75 F N 1.172 120.832 119.950 -0.483 0.000 2.770 75 F HA 0.656 5.185 4.527 0.003 0.000 0.313 75 F C -1.885 173.716 175.800 -0.332 0.000 1.154 75 F CA -0.860 56.825 58.000 -0.525 0.000 0.923 75 F CB 1.271 39.602 39.000 -1.116 0.000 1.301 75 F HN -0.098 nan 8.300 nan 0.000 0.449 76 R N 4.154 124.075 120.500 -0.966 0.000 2.764 76 R HA 0.349 4.691 4.340 0.004 0.000 0.250 76 R C -2.426 173.497 176.300 -0.629 0.000 1.122 76 R CA -0.771 55.012 56.100 -0.528 0.000 1.022 76 R CB 1.848 31.957 30.300 -0.319 0.000 1.266 76 R HN 0.811 nan 8.270 nan 0.000 0.454 77 K N 3.931 124.230 120.400 -0.168 0.000 2.656 77 K HA 0.213 4.535 4.320 0.004 0.000 0.241 77 K C -1.239 175.387 176.600 0.043 0.000 0.967 77 K CA -0.668 55.595 56.287 -0.040 0.000 0.946 77 K CB 1.078 33.712 32.500 0.224 0.000 1.164 77 K HN 0.523 nan 8.250 nan 0.000 0.459 78 D N 5.307 125.694 120.400 -0.022 0.000 2.412 78 D HA 0.002 4.645 4.640 0.004 0.000 0.257 78 D C 0.878 177.202 176.300 0.040 0.000 1.217 78 D CA 0.214 54.210 54.000 -0.006 0.000 0.897 78 D CB 1.083 41.860 40.800 -0.038 0.000 1.132 78 D HN 0.464 nan 8.370 nan 0.000 0.493 79 L N 2.223 123.486 121.223 0.066 0.000 2.477 79 L HA 0.160 4.503 4.340 0.004 0.000 0.220 79 L C 0.454 177.447 176.870 0.205 0.000 1.106 79 L CA 0.399 55.303 54.840 0.107 0.000 0.851 79 L CB -0.044 42.064 42.059 0.081 0.000 0.994 79 L HN 0.260 nan 8.230 nan 0.000 0.462 80 F N 0.729 120.662 119.950 -0.029 0.000 2.612 80 F HA 0.423 4.952 4.527 0.004 0.000 0.332 80 F C -0.160 175.635 175.800 -0.008 0.000 1.167 80 F CA -1.965 56.031 58.000 -0.006 0.000 0.970 80 F CB 1.306 40.312 39.000 0.010 0.000 1.234 80 F HN -0.244 nan 8.300 nan 0.000 0.453 81 V N 4.264 123.934 119.914 -0.406 0.000 2.377 81 V HA 0.783 4.905 4.120 0.004 0.000 0.254 81 V C 0.082 175.764 176.094 -0.687 0.000 1.060 81 V CA 0.539 62.601 62.300 -0.396 0.000 1.068 81 V CB -1.013 30.672 31.823 -0.230 0.000 1.113 81 V HN 0.975 nan 8.190 nan 0.000 0.484 97 L N 0.541 121.753 121.223 -0.019 0.000 2.435 97 L HA 0.503 4.845 4.340 0.004 0.000 0.258 97 L C 1.330 178.191 176.870 -0.016 0.000 1.257 97 L CA 0.460 55.286 54.840 -0.024 0.000 0.823 97 L CB -0.015 42.024 42.059 -0.033 0.000 1.111 97 L HN 0.603 nan 8.230 nan 0.000 0.543 98 T N -3.833 110.712 114.554 -0.015 0.000 2.550 98 T HA 0.508 4.860 4.350 0.004 0.000 0.256 98 T C 0.967 175.663 174.700 -0.008 0.000 0.866 98 T CA -0.118 61.979 62.100 -0.005 0.000 1.163 98 T CB 0.664 69.536 68.868 0.008 0.000 1.460 98 T HN 0.554 nan 8.240 nan 0.000 0.498 99 R N 0.053 120.554 120.500 0.001 0.000 2.457 99 R HA 0.015 4.357 4.340 0.004 0.000 0.198 99 R C 2.289 178.583 176.300 -0.010 0.000 0.965 99 R CA 2.263 58.362 56.100 -0.001 0.000 0.807 99 R CB -1.935 28.371 30.300 0.009 0.000 0.716 99 R HN 0.711 nan 8.270 nan 0.000 0.455 100 L N 0.609 121.829 121.223 -0.005 0.000 2.622 100 L HA 0.053 4.395 4.340 0.004 0.000 0.233 100 L C 2.098 178.949 176.870 -0.031 0.000 1.156 100 L CA 1.592 56.422 54.840 -0.016 0.000 0.866 100 L CB -0.160 41.897 42.059 -0.003 0.000 0.980 100 L HN 0.678 nan 8.230 nan 0.000 0.448 101 Q N 0.142 119.924 119.800 -0.029 0.000 2.387 101 Q HA 0.095 4.437 4.340 0.004 0.000 0.211 101 Q C 1.233 177.200 176.000 -0.055 0.000 0.952 101 Q CA 1.122 56.894 55.803 -0.051 0.000 0.957 101 Q CB 0.045 28.761 28.738 -0.038 0.000 1.002 101 Q HN 0.642 nan 8.270 nan 0.000 0.502 102 E N -1.225 118.945 120.200 -0.049 0.000 2.537 102 E HA 0.102 4.454 4.350 0.004 0.000 0.191 102 E C 1.191 177.761 176.600 -0.050 0.000 0.987 102 E CA -0.088 56.282 56.400 -0.050 0.000 1.607 102 E CB -0.277 nan 29.700 nan 0.000 2.499 102 E HN 0.121 nan 8.360 nan 0.000 1.073 103 R N 0.287 120.760 120.500 -0.044 0.000 2.377 103 R HA 0.182 4.524 4.340 0.004 0.000 0.207 103 R C 1.571 177.836 176.300 -0.060 0.000 1.075 103 R CA 0.869 56.943 56.100 -0.044 0.000 1.035 103 R CB -0.242 30.037 30.300 -0.035 0.000 0.857 103 R HN 0.490 nan 8.270 nan 0.000 0.475 104 L N -1.059 120.120 121.223 -0.074 0.000 2.642 104 L HA 0.226 4.569 4.340 0.004 0.000 0.233 104 L C 1.880 178.679 176.870 -0.118 0.000 1.077 104 L CA -0.089 54.688 54.840 -0.104 0.000 0.879 104 L CB 0.026 42.018 42.059 -0.112 0.000 1.151 104 L HN -0.016 nan 8.230 nan 0.000 0.495 105 I N 0.935 121.449 120.570 -0.094 0.000 3.233 105 I HA -0.229 3.943 4.170 0.004 0.000 0.287 105 I C 0.675 176.748 176.117 -0.074 0.000 1.329 105 I CA 1.483 62.729 61.300 -0.090 0.000 1.385 105 I CB -0.087 37.869 38.000 -0.074 0.000 1.053 105 I HN 0.278 nan 8.210 nan 0.000 0.525 106 K N -0.985 119.370 120.400 -0.075 0.000 2.646 106 K HA 0.054 4.377 4.320 0.004 0.000 0.177 106 K C 1.070 177.632 176.600 -0.062 0.000 1.222 106 K CA -0.174 56.081 56.287 -0.053 0.000 1.138 106 K CB 0.519 32.996 32.500 -0.037 0.000 0.955 106 K HN -0.118 nan 8.250 nan 0.000 0.524 107 K N 1.154 121.496 120.400 -0.097 0.000 1.985 107 K HA 0.080 4.402 4.320 0.004 0.000 0.210 107 K C 0.843 177.390 176.600 -0.088 0.000 1.047 107 K CA 1.474 57.699 56.287 -0.104 0.000 0.932 107 K CB 0.269 32.675 32.500 -0.157 0.000 0.716 107 K HN 0.097 nan 8.250 nan 0.000 0.439 108 L N -1.186 119.972 121.223 -0.109 0.000 3.449 108 L HA 0.363 4.705 4.340 0.004 0.000 0.347 108 L C -0.277 176.575 176.870 -0.031 0.000 1.333 108 L CA -0.412 54.392 54.840 -0.060 0.000 0.905 108 L CB 1.514 43.533 42.059 -0.067 0.000 1.348 108 L HN 0.290 nan 8.230 nan 0.000 0.611 109 G N -0.419 108.359 108.800 -0.037 0.000 2.355 109 G HA2 0.371 4.334 3.960 0.004 0.000 0.296 109 G HA3 0.371 4.334 3.960 0.004 0.000 0.296 109 G C -0.584 174.304 174.900 -0.019 0.000 1.507 109 G CA -0.266 44.841 45.100 0.012 0.000 0.823 109 G HN 0.094 nan 8.290 nan 0.000 0.569 110 E N -0.821 119.459 120.200 0.133 0.000 2.568 110 E HA 0.032 4.384 4.350 0.004 0.000 0.220 110 E C 0.595 177.232 176.600 0.062 0.000 0.869 110 E CA -0.185 56.251 56.400 0.061 0.000 1.268 110 E CB 0.448 30.193 29.700 0.074 0.000 1.252 110 E HN 0.652 nan 8.360 nan 0.000 0.606 111 H N 0.252 119.310 119.070 -0.021 0.000 2.669 111 H HA 0.508 5.066 4.556 0.004 0.000 0.297 111 H C 0.159 175.524 175.328 0.062 0.000 1.071 111 H CA -0.043 56.006 56.048 0.002 0.000 1.182 111 H CB -0.626 29.164 29.762 0.047 0.000 1.343 111 H HN -0.004 nan 8.280 nan 0.000 0.582 112 A N 0.731 123.475 122.820 -0.128 0.000 2.281 112 A HA 0.592 4.915 4.320 0.004 0.000 0.329 112 A C -1.329 176.281 177.584 0.043 0.000 1.122 112 A CA -0.674 51.370 52.037 0.012 0.000 0.850 112 A CB 0.904 19.859 19.000 -0.075 0.000 1.207 112 A HN 0.268 nan 8.150 nan 0.000 0.495 113 Y N 0.694 121.013 120.300 0.032 0.000 2.331 113 Y HA 0.489 5.041 4.550 0.004 0.000 0.334 113 Y C -2.180 173.760 175.900 0.067 0.000 0.960 113 Y CA -2.341 55.793 58.100 0.057 0.000 1.130 113 Y CB 1.834 40.349 38.460 0.092 0.000 1.164 113 Y HN 0.502 nan 8.280 nan 0.000 0.458 114 P HA 0.509 nan 4.420 nan 0.000 0.281 114 P C -1.263 176.045 177.300 0.014 0.000 1.264 114 P CA -0.487 62.565 63.100 -0.079 0.000 0.824 114 P CB 1.701 33.338 31.700 -0.104 0.000 1.092 115 F N -2.876 117.082 119.950 0.013 0.000 2.604 115 F HA 0.596 5.125 4.527 0.003 0.000 0.316 115 F C -1.230 174.501 175.800 -0.115 0.000 1.136 115 F CA -0.806 57.137 58.000 -0.094 0.000 0.989 115 F CB 0.940 39.898 39.000 -0.070 0.000 1.258 115 F HN 0.032 nan 8.300 nan 0.000 0.451 116 T N 3.534 118.025 114.554 -0.105 0.000 2.848 116 T HA 0.678 5.031 4.350 0.004 0.000 0.285 116 T C -1.282 173.265 174.700 -0.255 0.000 0.995 116 T CA -0.431 61.625 62.100 -0.073 0.000 0.970 116 T CB 1.062 69.904 68.868 -0.043 0.000 0.976 116 T HN 0.457 nan 8.240 nan 0.000 0.441 117 F N 0.942 120.946 119.950 0.090 0.000 2.508 117 F HA 0.601 5.129 4.527 0.003 0.000 0.325 117 F C 0.771 176.599 175.800 0.048 0.000 1.090 117 F CA -0.925 57.122 58.000 0.078 0.000 0.945 117 F CB 1.364 40.409 39.000 0.075 0.000 1.156 117 F HN 0.638 nan 8.300 nan 0.000 0.463 118 E N 3.832 124.204 120.200 0.287 0.000 2.400 118 E HA 0.470 4.822 4.350 0.004 0.000 0.232 118 E C -0.511 176.186 176.600 0.162 0.000 0.988 118 E CA -0.521 55.984 56.400 0.176 0.000 0.823 118 E CB -0.015 29.767 29.700 0.136 0.000 1.246 118 E HN 0.635 nan 8.360 nan 0.000 0.441 119 I N 4.067 124.676 120.570 0.065 0.000 2.578 119 I HA 0.134 4.306 4.170 0.004 0.000 0.286 119 I C -1.675 174.341 176.117 -0.168 0.000 1.126 119 I CA -1.509 59.712 61.300 -0.132 0.000 1.380 119 I CB 0.653 38.570 38.000 -0.139 0.000 1.408 119 I HN 0.389 nan 8.210 nan 0.000 0.532 120 P HA -0.081 nan 4.420 nan 0.000 0.269 120 P C -2.082 175.163 177.300 -0.092 0.000 1.200 120 P CA -0.782 62.228 63.100 -0.151 0.000 0.779 120 P CB -0.348 31.236 31.700 -0.195 0.000 0.841 121 P HA -0.015 nan 4.420 nan 0.000 0.258 121 P C -0.474 176.827 177.300 0.003 0.000 1.403 121 P CA 0.565 63.667 63.100 0.003 0.000 0.826 121 P CB -0.726 30.987 31.700 0.022 0.000 1.414 122 N N -1.127 117.562 118.700 -0.019 0.000 2.550 122 N HA 0.185 4.927 4.740 0.004 0.000 0.277 122 N C -1.067 174.437 175.510 -0.009 0.000 1.595 122 N CA -0.320 52.727 53.050 -0.005 0.000 0.888 122 N CB -0.507 37.981 38.487 0.000 0.000 1.424 122 N HN -0.122 nan 8.380 nan 0.000 0.501 123 L N 0.873 122.092 121.223 -0.007 0.000 2.296 123 L HA 0.584 4.927 4.340 0.004 0.000 0.286 123 L C -2.187 174.740 176.870 0.095 0.000 1.023 123 L CA -1.942 52.912 54.840 0.024 0.000 0.812 123 L CB 1.177 43.236 42.059 0.000 0.000 1.223 123 L HN 0.016 nan 8.230 nan 0.000 0.421 124 P HA -0.086 nan 4.420 nan 0.000 0.249 124 P C -0.344 177.071 177.300 0.191 0.000 1.140 124 P CA 0.105 63.257 63.100 0.087 0.000 0.803 124 P CB -0.109 31.612 31.700 0.036 0.000 0.745 125 C N 2.742 122.138 119.300 0.160 0.000 2.775 125 C HA 0.015 4.477 4.460 0.004 0.000 0.391 125 C C 1.486 176.613 174.990 0.228 0.000 1.295 125 C CA -0.061 59.067 59.018 0.183 0.000 2.119 125 C CB -0.442 27.355 27.740 0.096 0.000 2.705 125 C HN 0.505 nan 8.230 nan 0.000 0.710 126 S N -0.069 115.771 115.700 0.234 0.000 2.558 126 S HA 0.357 4.830 4.470 0.004 0.000 0.287 126 S C -0.213 174.466 174.600 0.133 0.000 1.321 126 S CA -0.066 58.262 58.200 0.213 0.000 1.048 126 S CB 0.430 63.728 63.200 0.164 0.000 0.844 126 S HN 0.798 nan 8.310 nan 0.000 0.512 127 V N 2.946 122.928 119.914 0.113 0.000 3.167 127 V HA 0.685 4.807 4.120 0.004 0.000 0.293 127 V C -1.496 174.634 176.094 0.060 0.000 1.379 127 V CA -0.365 61.983 62.300 0.081 0.000 1.019 127 V CB 2.551 34.419 31.823 0.074 0.000 1.115 127 V HN 0.847 nan 8.190 nan 0.000 0.442 128 T N 6.525 121.093 114.554 0.024 0.000 3.509 128 T HA 0.324 4.676 4.350 0.004 0.000 0.330 128 T C -0.929 173.735 174.700 -0.060 0.000 0.851 128 T CA -0.172 61.919 62.100 -0.014 0.000 1.057 128 T CB 0.786 69.646 68.868 -0.014 0.000 1.023 128 T HN 0.754 nan 8.240 nan 0.000 0.470 129 L N 3.315 124.472 121.223 -0.110 0.000 2.326 129 L HA 0.532 4.875 4.340 0.004 0.000 0.278 129 L C -0.380 176.380 176.870 -0.182 0.000 1.092 129 L CA -0.130 54.596 54.840 -0.189 0.000 0.810 129 L CB 0.810 42.671 42.059 -0.330 0.000 1.153 129 L HN 0.599 nan 8.230 nan 0.000 0.439 130 Q N 5.979 125.691 119.800 -0.146 0.000 2.292 130 Q HA 0.434 4.776 4.340 0.004 0.000 0.270 130 Q C -2.389 173.573 176.000 -0.062 0.000 1.024 130 Q CA -1.676 54.066 55.803 -0.101 0.000 0.768 130 Q CB 2.220 30.918 28.738 -0.068 0.000 1.250 130 Q HN 0.418 nan 8.270 nan 0.000 0.447 131 P HA 0.224 nan 4.420 nan 0.000 0.333 131 P C 0.082 177.407 177.300 0.041 0.000 1.315 131 P CA -0.101 63.029 63.100 0.050 0.000 0.746 131 P CB 0.647 32.406 31.700 0.097 0.000 1.575 132 G N -1.501 107.334 108.800 0.058 0.000 2.834 132 G HA2 0.197 4.159 3.960 0.004 0.000 0.204 132 G HA3 0.197 4.159 3.960 0.004 0.000 0.204 132 G C -1.261 173.660 174.900 0.035 0.000 1.176 132 G CA 0.119 45.244 45.100 0.042 0.000 0.818 132 G HN 0.504 nan 8.290 nan 0.000 0.638 139 A N 0.902 123.617 122.820 -0.175 0.000 2.304 139 A HA 0.756 5.078 4.320 0.004 0.000 0.301 139 A C 0.356 177.663 177.584 -0.461 0.000 1.132 139 A CA -0.193 51.687 52.037 -0.262 0.000 0.819 139 A CB 0.211 19.128 19.000 -0.139 0.000 1.094 139 A HN 0.509 nan 8.150 nan 0.000 0.492 140 C N -1.375 117.687 119.300 -0.397 0.000 3.266 140 C HA 1.034 5.496 4.460 0.004 0.000 0.369 140 C C 0.111 175.012 174.990 -0.150 0.000 1.580 140 C CA -0.198 58.589 59.018 -0.387 0.000 1.165 140 C CB 0.883 28.265 27.740 -0.597 0.000 1.835 140 C HN 2.569 nan 8.230 nan 0.000 0.433 141 G N -0.803 107.979 108.800 -0.030 0.000 2.352 141 G HA2 0.513 4.476 3.960 0.004 0.000 0.305 141 G HA3 0.513 4.476 3.960 0.004 0.000 0.305 141 G C -1.875 173.160 174.900 0.226 0.000 1.537 141 G CA -0.091 45.089 45.100 0.134 0.000 0.959 141 G HN 1.592 nan 8.290 nan 0.000 0.668 142 V N 2.177 122.239 119.914 0.246 0.000 2.408 142 V HA 0.418 4.541 4.120 0.004 0.000 0.267 142 V C -0.321 175.818 176.094 0.075 0.000 1.047 142 V CA -0.352 62.060 62.300 0.186 0.000 0.937 142 V CB 1.177 33.081 31.823 0.135 0.000 0.999 142 V HN 0.653 nan 8.190 nan 0.000 0.472 143 D N 2.915 123.308 120.400 -0.012 0.000 2.340 143 D HA 0.438 5.080 4.640 0.004 0.000 0.243 143 D C -1.148 175.060 176.300 -0.153 0.000 0.988 143 D CA -0.279 53.722 54.000 0.002 0.000 0.959 143 D CB 2.367 43.170 40.800 0.005 0.000 1.226 143 D HN 0.437 nan 8.370 nan 0.000 0.509 144 Y N 0.671 120.994 120.300 0.038 0.000 2.388 144 Y HA 0.214 4.766 4.550 0.003 0.000 0.328 144 Y C 0.078 175.979 175.900 0.001 0.000 0.963 144 Y CA -0.705 57.407 58.100 0.019 0.000 1.240 144 Y CB 1.500 39.973 38.460 0.022 0.000 1.118 144 Y HN 0.173 nan 8.280 nan 0.000 0.484 145 E N 2.559 122.786 120.200 0.044 0.000 2.146 145 E HA 0.438 4.791 4.350 0.004 0.000 0.282 145 E C -1.335 175.228 176.600 -0.062 0.000 0.989 145 E CA -0.455 55.942 56.400 -0.004 0.000 0.799 145 E CB 0.905 30.580 29.700 -0.040 0.000 1.088 145 E HN 0.373 nan 8.360 nan 0.000 0.397 146 V N 6.563 126.429 119.914 -0.081 0.000 2.284 146 V HA 0.169 4.292 4.120 0.004 0.000 0.260 146 V C 0.003 175.980 176.094 -0.194 0.000 1.084 146 V CA -0.561 61.633 62.300 -0.178 0.000 0.894 146 V CB 0.188 31.911 31.823 -0.166 0.000 1.119 146 V HN 0.608 nan 8.190 nan 0.000 0.484 147 K N 3.736 124.019 120.400 -0.196 0.000 2.315 147 K HA 0.478 4.800 4.320 0.004 0.000 0.291 147 K C 0.356 176.797 176.600 -0.265 0.000 1.074 147 K CA 0.022 56.212 56.287 -0.161 0.000 0.936 147 K CB 0.932 33.383 32.500 -0.083 0.000 1.049 147 K HN 0.689 nan 8.250 nan 0.000 0.471 148 A N 5.306 127.975 122.820 -0.252 0.000 2.690 148 A HA 0.315 4.638 4.320 0.004 0.000 0.342 148 A C -0.066 177.388 177.584 -0.217 0.000 1.410 148 A CA -0.858 50.972 52.037 -0.344 0.000 0.958 148 A CB -0.397 18.440 19.000 -0.273 0.000 1.153 148 A HN 0.653 nan 8.150 nan 0.000 0.497 161 R N 1.377 121.878 120.500 0.002 0.000 2.317 161 R HA 0.174 4.517 4.340 0.004 0.000 0.208 161 R C 0.858 177.161 176.300 0.004 0.000 0.914 161 R CA 0.175 56.276 56.100 0.002 0.000 1.060 161 R CB 0.398 30.700 30.300 0.003 0.000 1.015 161 R HN 0.500 nan 8.270 nan 0.000 0.498 162 N N 1.258 119.962 118.700 0.008 0.000 2.802 162 N HA 0.074 4.817 4.740 0.004 0.000 0.288 162 N C -1.179 174.343 175.510 0.020 0.000 1.268 162 N CA 0.321 53.379 53.050 0.013 0.000 1.035 162 N CB 0.374 38.870 38.487 0.016 0.000 1.353 162 N HN -0.013 nan 8.380 nan 0.000 0.522 163 S N -0.991 114.714 115.700 0.009 0.000 2.595 163 S HA 0.409 4.881 4.470 0.004 0.000 0.270 163 S C -1.791 172.794 174.600 -0.025 0.000 1.145 163 S CA -0.505 57.697 58.200 0.004 0.000 0.825 163 S CB 2.030 65.251 63.200 0.034 0.000 1.107 163 S HN 0.000 nan 8.310 nan 0.000 0.461 164 V N 1.636 121.516 119.914 -0.056 0.000 3.087 164 V HA 0.773 4.895 4.120 0.004 0.000 0.306 164 V C -1.782 174.249 176.094 -0.104 0.000 1.187 164 V CA -0.528 61.727 62.300 -0.074 0.000 0.999 164 V CB 2.214 33.982 31.823 -0.092 0.000 1.049 164 V HN 0.932 nan 8.190 nan 0.000 0.431 165 R N 4.127 124.572 120.500 -0.092 0.000 2.867 165 R HA 0.777 5.119 4.340 0.004 0.000 0.268 165 R C -1.611 174.628 176.300 -0.101 0.000 1.014 165 R CA -0.787 55.251 56.100 -0.104 0.000 0.946 165 R CB 2.258 32.520 30.300 -0.065 0.000 1.208 165 R HN 0.594 nan 8.270 nan 0.000 0.477 166 L N 1.498 122.659 121.223 -0.103 0.000 2.362 166 L HA 0.519 4.861 4.340 0.004 0.000 0.271 166 L C -0.187 176.752 176.870 0.115 0.000 1.002 166 L CA -1.256 53.551 54.840 -0.055 0.000 0.818 166 L CB 2.244 44.145 42.059 -0.263 0.000 1.298 166 L HN 0.445 nan 8.230 nan 0.000 0.420 167 V N 1.403 121.483 119.914 0.277 0.000 2.218 167 V HA 0.416 4.539 4.120 0.004 0.000 0.261 167 V C 0.017 176.270 176.094 0.264 0.000 1.142 167 V CA -0.496 61.948 62.300 0.240 0.000 0.965 167 V CB -0.251 31.698 31.823 0.209 0.000 1.190 167 V HN 0.599 nan 8.190 nan 0.000 0.478 168 I N 1.104 121.830 120.570 0.261 0.000 2.498 168 I HA 0.726 4.898 4.170 0.004 0.000 0.301 168 I C 0.130 176.334 176.117 0.144 0.000 0.984 168 I CA -1.023 60.410 61.300 0.223 0.000 1.204 168 I CB 1.485 39.663 38.000 0.295 0.000 1.362 168 I HN 0.347 nan 8.210 nan 0.000 0.471 169 R N 3.928 124.460 120.500 0.054 0.000 2.428 169 R HA 0.412 4.755 4.340 0.004 0.000 0.294 169 R C -0.622 175.615 176.300 -0.105 0.000 1.000 169 R CA -0.907 55.191 56.100 -0.004 0.000 0.960 169 R CB 1.519 31.789 30.300 -0.049 0.000 1.076 169 R HN 0.585 nan 8.270 nan 0.000 0.475 170 K N 3.460 123.726 120.400 -0.223 0.000 2.334 170 K HA 0.226 4.548 4.320 0.004 0.000 0.265 170 K C -0.494 176.040 176.600 -0.111 0.000 1.039 170 K CA -0.514 55.608 56.287 -0.275 0.000 0.920 170 K CB 0.938 33.075 32.500 -0.606 0.000 1.160 170 K HN 0.501 nan 8.250 nan 0.000 0.451 171 V N 0.927 120.774 119.914 -0.112 0.000 2.713 171 V HA 0.446 4.569 4.120 0.004 0.000 0.307 171 V C -0.505 175.584 176.094 -0.008 0.000 1.052 171 V CA -1.032 61.196 62.300 -0.120 0.000 0.967 171 V CB 1.496 33.066 31.823 -0.423 0.000 1.019 171 V HN 0.737 nan 8.190 nan 0.000 0.459 172 Q N 1.961 121.801 119.800 0.067 0.000 2.241 172 Q HA 0.498 4.840 4.340 0.004 0.000 0.254 172 Q C -1.587 174.545 176.000 0.220 0.000 0.917 172 Q CA -0.281 55.588 55.803 0.110 0.000 0.919 172 Q CB 1.333 30.133 28.738 0.104 0.000 1.237 172 Q HN 0.865 nan 8.270 nan 0.000 0.434 173 Y N 2.534 122.819 120.300 -0.024 0.000 2.361 173 Y HA 0.727 5.279 4.550 0.005 0.000 0.328 173 Y C -1.432 174.439 175.900 -0.048 0.000 1.044 173 Y CA -1.225 56.880 58.100 0.008 0.000 1.085 173 Y CB 0.990 39.419 38.460 -0.050 0.000 1.194 173 Y HN 0.769 nan 8.280 nan 0.000 0.438 174 A N 7.937 130.829 122.820 0.120 0.000 2.261 174 A HA 0.880 5.202 4.320 0.004 0.000 0.323 174 A C -2.277 175.202 177.584 -0.174 0.000 1.107 174 A CA -1.401 50.598 52.037 -0.063 0.000 0.883 174 A CB 0.890 19.891 19.000 0.002 0.000 1.251 174 A HN 0.563 nan 8.150 nan 0.000 0.502 175 P HA 0.313 nan 4.420 nan 0.000 0.311 175 P C -0.593 176.724 177.300 0.028 0.000 1.395 175 P CA 0.322 63.378 63.100 -0.073 0.000 0.860 175 P CB 0.623 32.298 31.700 -0.042 0.000 2.148 176 E N -0.664 119.546 120.200 0.017 0.000 3.990 176 E HA 0.167 4.519 4.350 0.004 0.000 0.246 176 E C -0.516 176.087 176.600 0.005 0.000 1.179 176 E CA -0.269 56.145 56.400 0.025 0.000 1.287 176 E CB 0.277 29.992 29.700 0.026 0.000 1.241 176 E HN 0.255 nan 8.360 nan 0.000 0.406 177 R N 1.543 122.045 120.500 0.003 0.000 3.853 177 R HA -0.082 4.260 4.340 0.004 0.000 0.254 177 R C -1.832 174.469 176.300 0.001 0.000 0.565 177 R CA -0.049 56.053 56.100 0.003 0.000 1.000 177 R CB -0.838 29.466 30.300 0.006 0.000 0.943 177 R HN 0.078 nan 8.270 nan 0.000 0.331 182 P HA 0.392 nan 4.420 nan 0.000 0.276 182 P C 0.042 177.374 177.300 0.054 0.000 1.235 182 P CA 0.194 63.325 63.100 0.053 0.000 0.772 182 P CB 0.679 32.425 31.700 0.078 0.000 0.871 183 T N 1.546 116.130 114.554 0.049 0.000 2.769 183 T HA 0.186 4.538 4.350 0.004 0.000 0.353 183 T C 0.597 175.331 174.700 0.056 0.000 1.081 183 T CA 0.291 62.420 62.100 0.048 0.000 1.118 183 T CB 0.017 68.913 68.868 0.046 0.000 1.042 183 T HN 0.677 nan 8.240 nan 0.000 0.541 184 A N 1.245 124.098 122.820 0.055 0.000 2.320 184 A HA 0.636 4.958 4.320 0.004 0.000 0.334 184 A C -0.104 177.520 177.584 0.066 0.000 1.147 184 A CA -0.827 51.248 52.037 0.064 0.000 0.820 184 A CB 0.750 19.788 19.000 0.063 0.000 1.218 184 A HN 0.689 nan 8.150 nan 0.000 0.482 185 E N 0.343 120.584 120.200 0.070 0.000 2.214 185 E HA 0.652 5.004 4.350 0.004 0.000 0.274 185 E C -0.557 176.078 176.600 0.058 0.000 0.977 185 E CA -0.262 56.174 56.400 0.060 0.000 0.827 185 E CB 1.805 31.540 29.700 0.059 0.000 1.130 185 E HN 0.555 nan 8.360 nan 0.000 0.394 186 T N 0.571 115.144 114.554 0.031 0.000 2.887 186 T HA 0.745 5.097 4.350 0.004 0.000 0.292 186 T C -0.999 173.656 174.700 -0.075 0.000 1.087 186 T CA -0.463 61.626 62.100 -0.018 0.000 1.009 186 T CB 1.597 70.461 68.868 -0.006 0.000 1.203 186 T HN 0.432 nan 8.240 nan 0.000 0.518 187 T N 1.788 116.230 114.554 -0.186 0.000 2.942 187 T HA 0.567 4.920 4.350 0.004 0.000 0.327 187 T C -1.259 173.302 174.700 -0.232 0.000 1.360 187 T CA -0.861 61.155 62.100 -0.140 0.000 1.055 187 T CB 1.542 70.374 68.868 -0.061 0.000 1.261 187 T HN 0.440 nan 8.240 nan 0.000 0.485 188 R N 1.588 122.032 120.500 -0.092 0.000 2.502 188 R HA 0.496 4.839 4.340 0.004 0.000 0.298 188 R C -0.951 175.436 176.300 0.145 0.000 1.018 188 R CA -0.870 55.236 56.100 0.011 0.000 0.899 188 R CB 1.656 32.015 30.300 0.099 0.000 1.181 188 R HN 0.452 nan 8.270 nan 0.000 0.444 189 Q N 2.509 122.407 119.800 0.164 0.000 2.387 189 Q HA 0.466 4.808 4.340 0.004 0.000 0.273 189 Q C -1.054 175.145 176.000 0.331 0.000 1.089 189 Q CA -0.632 55.307 55.803 0.226 0.000 0.824 189 Q CB 2.445 31.243 28.738 0.101 0.000 1.367 189 Q HN 0.328 nan 8.270 nan 0.000 0.443 190 F N 1.417 121.368 119.950 0.002 0.000 2.482 190 F HA 0.417 4.947 4.527 0.004 0.000 0.331 190 F C -0.415 175.386 175.800 0.002 0.000 1.115 190 F CA -0.957 57.047 58.000 0.006 0.000 0.955 190 F CB 1.170 40.174 39.000 0.007 0.000 1.136 190 F HN 0.249 nan 8.300 nan 0.000 0.452 191 L N 5.332 126.619 121.223 0.107 0.000 2.470 191 L HA 0.363 4.705 4.340 0.004 0.000 0.253 191 L C -0.480 176.417 176.870 0.045 0.000 1.163 191 L CA -0.556 54.322 54.840 0.064 0.000 0.932 191 L CB 0.810 42.884 42.059 0.026 0.000 1.213 191 L HN 0.485 nan 8.230 nan 0.000 0.485 192 M N 0.105 119.745 119.600 0.066 0.000 2.259 192 M HA -0.222 4.260 4.480 0.004 0.000 0.188 192 M C 0.038 176.362 176.300 0.039 0.000 0.665 192 M CA 0.900 56.232 55.300 0.054 0.000 0.464 192 M CB -2.091 30.527 32.600 0.031 0.000 1.063 192 M HN 0.696 nan 8.290 nan 0.000 0.912 193 S N 0.034 115.767 115.700 0.055 0.000 2.562 193 S HA 0.506 4.978 4.470 0.004 0.000 0.274 193 S C 0.499 175.076 174.600 -0.038 0.000 1.160 193 S CA -0.378 57.809 58.200 -0.020 0.000 0.933 193 S CB 1.276 64.422 63.200 -0.091 0.000 1.100 193 S HN 0.460 nan 8.310 nan 0.000 0.468 194 D N 3.157 123.538 120.400 -0.032 0.000 2.349 194 D HA 0.118 4.760 4.640 0.004 0.000 0.224 194 D C 0.124 176.358 176.300 -0.111 0.000 1.029 194 D CA 0.357 54.378 54.000 0.034 0.000 0.879 194 D CB 0.153 40.981 40.800 0.047 0.000 0.906 194 D HN 0.453 nan 8.370 nan 0.000 0.528 195 K N 0.846 121.048 120.400 -0.331 0.000 2.340 195 K HA 0.436 4.758 4.320 0.004 0.000 0.244 195 K C -2.603 173.494 176.600 -0.839 0.000 0.973 195 K CA -1.887 54.141 56.287 -0.432 0.000 0.828 195 K CB 2.869 35.246 32.500 -0.204 0.000 1.226 195 K HN -0.119 nan 8.250 nan 0.000 0.437 196 P HA 0.218 nan 4.420 nan 0.000 0.297 196 P C -1.161 176.008 177.300 -0.219 0.000 1.307 196 P CA -0.580 62.140 63.100 -0.633 0.000 0.773 196 P CB 0.722 32.288 31.700 -0.223 0.000 1.265 197 L N 0.244 121.421 121.223 -0.077 0.000 2.495 197 L HA 0.389 4.732 4.340 0.004 0.000 0.248 197 L C -0.462 176.445 176.870 0.061 0.000 1.229 197 L CA -0.712 54.123 54.840 -0.008 0.000 0.942 197 L CB -0.868 41.181 42.059 -0.018 0.000 1.242 197 L HN 0.334 nan 8.230 nan 0.000 0.484 198 H N 2.600 121.675 119.070 0.009 0.000 3.215 198 H HA 0.326 4.884 4.556 0.003 0.000 0.253 198 H C -0.508 174.857 175.328 0.061 0.000 1.102 198 H CA 0.119 56.197 56.048 0.050 0.000 1.482 198 H CB 0.466 30.266 29.762 0.062 0.000 1.542 198 H HN 0.649 nan 8.280 nan 0.000 0.498 199 L N 4.654 125.904 121.223 0.046 0.000 2.325 199 L HA 0.387 4.729 4.340 0.004 0.000 0.279 199 L C -0.698 176.249 176.870 0.129 0.000 1.054 199 L CA -0.297 54.605 54.840 0.104 0.000 0.804 199 L CB 1.409 43.496 42.059 0.047 0.000 1.200 199 L HN 0.812 nan 8.230 nan 0.000 0.436 200 E N 3.961 124.297 120.200 0.227 0.000 2.307 200 E HA 0.716 5.068 4.350 0.004 0.000 0.280 200 E C -2.014 174.706 176.600 0.200 0.000 0.900 200 E CA -0.568 55.969 56.400 0.228 0.000 0.790 200 E CB 1.526 31.445 29.700 0.365 0.000 1.261 200 E HN 0.925 nan 8.360 nan 0.000 0.405 201 A N 2.524 125.426 122.820 0.137 0.000 2.530 201 A HA 0.958 5.280 4.320 0.004 0.000 0.288 201 A C -0.940 176.699 177.584 0.092 0.000 1.172 201 A CA -0.099 52.010 52.037 0.119 0.000 0.733 201 A CB 1.867 20.927 19.000 0.101 0.000 1.320 201 A HN 0.829 nan 8.150 nan 0.000 0.419 202 S N -1.202 114.546 115.700 0.080 0.000 2.627 202 S HA 0.659 5.131 4.470 0.004 0.000 0.268 202 S C -1.614 173.022 174.600 0.059 0.000 1.130 202 S CA -0.719 57.522 58.200 0.068 0.000 0.819 202 S CB 0.243 63.481 63.200 0.062 0.000 1.100 202 S HN 0.900 nan 8.310 nan 0.000 0.465 203 L N 1.827 123.089 121.223 0.066 0.000 2.342 203 L HA 0.489 4.831 4.340 0.004 0.000 0.271 203 L C 0.879 177.810 176.870 0.100 0.000 1.008 203 L CA -0.998 53.885 54.840 0.073 0.000 0.818 203 L CB 1.596 43.695 42.059 0.067 0.000 1.296 203 L HN 0.959 nan 8.230 nan 0.000 0.427 204 D N 1.630 122.100 120.400 0.117 0.000 2.088 204 D HA -0.116 4.526 4.640 0.004 0.000 0.196 204 D C 0.363 176.695 176.300 0.053 0.000 0.983 204 D CA 1.422 55.468 54.000 0.077 0.000 0.846 204 D CB -0.012 40.829 40.800 0.068 0.000 0.992 204 D HN 0.390 nan 8.370 nan 0.000 0.448 205 K N -0.186 120.229 120.400 0.024 0.000 2.399 205 K HA 0.293 4.615 4.320 0.004 0.000 0.247 205 K C 0.328 176.948 176.600 0.033 0.000 1.036 205 K CA -0.415 55.789 56.287 -0.139 0.000 0.977 205 K CB 0.650 32.820 32.500 -0.550 0.000 1.272 205 K HN 0.004 nan 8.250 nan 0.000 0.501 206 E N 0.020 120.214 120.200 -0.009 0.000 2.789 206 E HA 0.278 4.630 4.350 0.004 0.000 0.217 206 E C -0.522 176.171 176.600 0.155 0.000 0.970 206 E CA -0.102 56.403 56.400 0.174 0.000 1.201 206 E CB 0.153 29.924 29.700 0.118 0.000 1.069 206 E HN 0.359 nan 8.360 nan 0.000 0.499 207 I N 1.715 122.255 120.570 -0.051 0.000 2.603 207 I HA 0.310 4.482 4.170 0.004 0.000 0.276 207 I C -1.318 174.594 176.117 -0.340 0.000 1.133 207 I CA -0.871 60.372 61.300 -0.095 0.000 1.070 207 I CB 0.659 38.584 38.000 -0.126 0.000 1.215 207 I HN -0.123 nan 8.210 nan 0.000 0.487 208 Y N 4.057 124.232 120.300 -0.209 0.000 2.545 208 Y HA 0.593 5.145 4.550 0.004 0.000 0.324 208 Y C -0.291 175.276 175.900 -0.555 0.000 1.220 208 Y CA -0.671 57.275 58.100 -0.257 0.000 1.290 208 Y CB 0.959 39.305 38.460 -0.190 0.000 1.355 208 Y HN 0.230 nan 8.280 nan 0.000 0.516 209 Y N -1.474 118.857 120.300 0.050 0.000 2.549 209 Y HA 0.393 4.945 4.550 0.004 0.000 0.339 209 Y C -0.135 175.684 175.900 -0.136 0.000 1.053 209 Y CA -1.487 56.590 58.100 -0.039 0.000 1.105 209 Y CB 0.635 39.097 38.460 0.004 0.000 1.258 209 Y HN 0.542 nan 8.280 nan 0.000 0.478 210 H N 0.022 119.068 119.070 -0.040 0.000 2.983 210 H HA 0.255 4.813 4.556 0.004 0.000 0.361 210 H C 1.348 176.542 175.328 -0.224 0.000 1.145 210 H CA 1.706 57.638 56.048 -0.193 0.000 1.404 210 H CB -0.018 29.644 29.762 -0.166 0.000 1.356 210 H HN 0.857 nan 8.280 nan 0.000 0.612 211 G N 0.590 109.119 108.800 -0.451 0.000 2.623 211 G HA2 -0.429 3.534 3.960 0.004 0.000 0.241 211 G HA3 -0.429 3.534 3.960 0.004 0.000 0.241 211 G C 0.593 175.396 174.900 -0.162 0.000 1.114 211 G CA 0.673 45.562 45.100 -0.352 0.000 0.682 211 G HN 0.814 nan 8.290 nan 0.000 0.524 212 E N 2.469 122.631 120.200 -0.064 0.000 2.415 212 E HA 0.392 4.744 4.350 0.004 0.000 0.263 212 E C -2.193 174.399 176.600 -0.014 0.000 0.995 212 E CA -1.369 55.050 56.400 0.031 0.000 0.915 212 E CB 0.685 30.482 29.700 0.161 0.000 0.951 212 E HN 0.272 nan 8.360 nan 0.000 0.449 213 P HA 0.197 nan 4.420 nan 0.000 0.278 213 P C -0.902 176.397 177.300 -0.002 0.000 1.238 213 P CA -0.075 63.012 63.100 -0.022 0.000 0.794 213 P CB 0.722 32.429 31.700 0.012 0.000 0.955 214 I N 1.020 121.478 120.570 -0.187 0.000 2.404 214 I HA 0.274 4.446 4.170 0.004 0.000 0.293 214 I C 0.027 176.040 176.117 -0.174 0.000 0.992 214 I CA -0.395 60.682 61.300 -0.372 0.000 1.149 214 I CB 1.664 39.102 38.000 -0.937 0.000 1.315 214 I HN 0.158 nan 8.210 nan 0.000 0.446 215 S N 4.937 120.610 115.700 -0.045 0.000 2.462 215 S HA 0.575 5.047 4.470 0.004 0.000 0.294 215 S C -0.303 174.291 174.600 -0.010 0.000 1.144 215 S CA -0.615 57.583 58.200 -0.002 0.000 1.088 215 S CB 1.760 64.984 63.200 0.039 0.000 1.009 215 S HN 0.310 nan 8.310 nan 0.000 0.484 216 V N 4.884 124.815 119.914 0.028 0.000 2.448 216 V HA 0.438 4.560 4.120 0.004 0.000 0.295 216 V C -0.388 175.780 176.094 0.123 0.000 1.025 216 V CA -1.117 61.213 62.300 0.050 0.000 0.859 216 V CB 1.669 33.518 31.823 0.042 0.000 0.988 216 V HN 0.932 nan 8.190 nan 0.000 0.431 217 N N 4.162 122.922 118.700 0.101 0.000 2.444 217 N HA 0.414 5.157 4.740 0.004 0.000 0.262 217 N C -0.947 174.656 175.510 0.154 0.000 0.974 217 N CA -0.377 52.739 53.050 0.111 0.000 0.933 217 N CB 2.093 40.617 38.487 0.061 0.000 1.137 217 N HN 0.322 nan 8.380 nan 0.000 0.498 218 V N 2.094 122.141 119.914 0.222 0.000 2.481 218 V HA 0.212 4.334 4.120 0.004 0.000 0.286 218 V C -0.501 175.740 176.094 0.244 0.000 1.042 218 V CA -0.561 61.893 62.300 0.257 0.000 0.928 218 V CB 0.739 32.789 31.823 0.378 0.000 0.986 218 V HN 0.859 nan 8.190 nan 0.000 0.462 219 H N 3.048 122.207 119.070 0.147 0.000 2.917 219 H HA 0.580 5.138 4.556 0.004 0.000 0.279 219 H C -1.078 174.359 175.328 0.183 0.000 1.211 219 H CA -0.347 55.774 56.048 0.121 0.000 1.534 219 H CB 1.130 30.936 29.762 0.074 0.000 1.581 219 H HN 0.439 nan 8.280 nan 0.000 0.510 220 V N 4.064 123.960 119.914 -0.030 0.000 2.607 220 V HA 0.305 4.427 4.120 0.004 0.000 0.289 220 V C 0.357 176.364 176.094 -0.145 0.000 1.053 220 V CA -0.248 62.060 62.300 0.014 0.000 0.996 220 V CB 1.648 33.547 31.823 0.126 0.000 0.995 220 V HN 0.875 nan 8.190 nan 0.000 0.476 221 T N 3.277 117.817 114.554 -0.023 0.000 3.410 221 T HA 0.140 4.492 4.350 0.004 0.000 0.328 221 T C 0.121 174.832 174.700 0.019 0.000 1.567 221 T CA -0.417 61.667 62.100 -0.026 0.000 1.626 221 T CB -0.433 68.440 68.868 0.009 0.000 0.939 221 T HN 0.608 nan 8.240 nan 0.000 0.656 222 N N 2.811 121.512 118.700 0.001 0.000 2.454 222 N HA 0.013 4.755 4.740 0.004 0.000 0.285 222 N C 0.520 176.013 175.510 -0.028 0.000 1.233 222 N CA -0.046 52.996 53.050 -0.012 0.000 1.036 222 N CB -0.024 38.451 38.487 -0.020 0.000 1.423 222 N HN 0.252 nan 8.380 nan 0.000 0.495 223 N N 1.214 119.888 118.700 -0.043 0.000 2.362 223 N HA -0.005 4.737 4.740 0.004 0.000 0.211 223 N C -0.001 175.454 175.510 -0.092 0.000 1.170 223 N CA 0.141 53.154 53.050 -0.063 0.000 0.828 223 N CB 0.215 38.656 38.487 -0.077 0.000 1.034 223 N HN 0.617 nan 8.380 nan 0.000 0.475 224 T N -1.800 112.705 114.554 -0.081 0.000 2.922 224 T HA 0.282 4.634 4.350 0.004 0.000 0.281 224 T C 1.044 175.712 174.700 -0.053 0.000 1.005 224 T CA -0.741 61.308 62.100 -0.084 0.000 0.982 224 T CB 0.952 69.772 68.868 -0.079 0.000 1.158 224 T HN 0.040 nan 8.240 nan 0.000 0.566 225 N N -0.807 117.866 118.700 -0.044 0.000 2.299 225 N HA 0.124 4.867 4.740 0.004 0.000 0.187 225 N C 0.126 175.620 175.510 -0.027 0.000 1.099 225 N CA -0.178 52.854 53.050 -0.030 0.000 0.867 225 N CB 0.016 38.489 38.487 -0.023 0.000 0.974 225 N HN 0.315 nan 8.380 nan 0.000 0.477 226 K N 0.283 120.665 120.400 -0.030 0.000 2.102 226 K HA 0.342 4.664 4.320 0.004 0.000 0.244 226 K C -0.266 176.315 176.600 -0.032 0.000 1.021 226 K CA -0.042 56.229 56.287 -0.027 0.000 0.913 226 K CB 0.604 33.090 32.500 -0.024 0.000 1.062 226 K HN -0.027 nan 8.250 nan 0.000 0.485 227 T N 0.438 114.972 114.554 -0.034 0.000 2.861 227 T HA 0.253 4.605 4.350 0.004 0.000 0.287 227 T C -0.564 174.103 174.700 -0.055 0.000 1.003 227 T CA -0.653 61.420 62.100 -0.044 0.000 0.977 227 T CB 1.677 70.521 68.868 -0.040 0.000 0.996 227 T HN 0.127 nan 8.240 nan 0.000 0.448 228 V N 5.243 125.110 119.914 -0.078 0.000 2.389 228 V HA 0.187 4.310 4.120 0.004 0.000 0.264 228 V C 1.322 177.349 176.094 -0.111 0.000 1.049 228 V CA -0.214 62.028 62.300 -0.097 0.000 0.932 228 V CB 0.881 32.623 31.823 -0.135 0.000 1.011 228 V HN 0.760 nan 8.190 nan 0.000 0.475 229 K N 3.875 124.225 120.400 -0.083 0.000 2.021 229 K HA 0.053 4.375 4.320 0.004 0.000 0.205 229 K C 0.729 177.278 176.600 -0.085 0.000 1.047 229 K CA 1.095 57.337 56.287 -0.074 0.000 0.943 229 K CB 0.197 32.668 32.500 -0.048 0.000 0.725 229 K HN 0.788 nan 8.250 nan 0.000 0.439 230 K N -0.386 119.966 120.400 -0.079 0.000 2.480 230 K HA 0.508 4.831 4.320 0.004 0.000 0.258 230 K C -0.827 175.720 176.600 -0.087 0.000 0.990 230 K CA -0.709 55.534 56.287 -0.073 0.000 0.857 230 K CB 1.876 34.351 32.500 -0.043 0.000 1.384 230 K HN -0.175 nan 8.250 nan 0.000 0.446 231 I N 1.018 121.537 120.570 -0.085 0.000 2.569 231 I HA 0.371 4.543 4.170 0.004 0.000 0.296 231 I C -0.864 175.173 176.117 -0.132 0.000 1.028 231 I CA -1.090 60.140 61.300 -0.117 0.000 1.082 231 I CB 2.300 40.216 38.000 -0.139 0.000 1.264 231 I HN 0.536 nan 8.210 nan 0.000 0.429 232 K N 6.388 126.705 120.400 -0.139 0.000 2.604 232 K HA 0.523 4.845 4.320 0.004 0.000 0.247 232 K C -1.213 175.296 176.600 -0.150 0.000 0.956 232 K CA -0.695 55.518 56.287 -0.123 0.000 0.896 232 K CB 2.026 34.486 32.500 -0.067 0.000 1.131 232 K HN 0.334 nan 8.250 nan 0.000 0.440 233 I N 2.244 122.694 120.570 -0.201 0.000 2.488 233 I HA 0.349 4.521 4.170 0.004 0.000 0.299 233 I C 0.650 176.710 176.117 -0.094 0.000 0.984 233 I CA -0.176 61.016 61.300 -0.180 0.000 1.250 233 I CB 1.239 39.084 38.000 -0.258 0.000 1.389 233 I HN 0.741 nan 8.210 nan 0.000 0.488 234 S N 4.052 119.713 115.700 -0.065 0.000 2.595 234 S HA 0.668 5.140 4.470 0.004 0.000 0.270 234 S C -1.389 173.199 174.600 -0.020 0.000 1.145 234 S CA -0.813 57.365 58.200 -0.037 0.000 0.825 234 S CB 1.697 64.883 63.200 -0.023 0.000 1.107 234 S HN 0.201 nan 8.310 nan 0.000 0.461 235 V N 1.541 121.453 119.914 -0.004 0.000 2.448 235 V HA 0.617 4.740 4.120 0.004 0.000 0.295 235 V C -0.280 175.820 176.094 0.011 0.000 1.025 235 V CA -0.606 61.719 62.300 0.042 0.000 0.859 235 V CB 1.437 33.295 31.823 0.059 0.000 0.988 235 V HN 0.872 nan 8.190 nan 0.000 0.431 236 R N 3.118 123.572 120.500 -0.076 0.000 2.514 236 R HA 0.547 4.889 4.340 0.004 0.000 0.301 236 R C -0.561 175.485 176.300 -0.424 0.000 0.962 236 R CA -0.622 55.328 56.100 -0.251 0.000 0.882 236 R CB 2.231 32.305 30.300 -0.377 0.000 1.143 236 R HN 0.774 nan 8.270 nan 0.000 0.452 237 Q N 2.606 122.214 119.800 -0.321 0.000 2.257 237 Q HA 0.216 4.558 4.340 0.004 0.000 0.255 237 Q C -1.365 174.361 176.000 -0.456 0.000 0.920 237 Q CA -0.549 54.974 55.803 -0.466 0.000 0.927 237 Q CB 0.859 29.472 28.738 -0.208 0.000 1.229 237 Q HN 0.539 nan 8.270 nan 0.000 0.433 238 Y N 1.917 122.012 120.300 -0.341 0.000 2.587 238 Y HA 0.507 5.059 4.550 0.004 0.000 0.328 238 Y C -0.126 175.665 175.900 -0.183 0.000 0.980 238 Y CA -1.004 56.982 58.100 -0.190 0.000 1.272 238 Y CB 1.335 39.701 38.460 -0.157 0.000 1.094 238 Y HN 0.663 nan 8.280 nan 0.000 0.503 239 A N 2.802 125.666 122.820 0.073 0.000 2.276 239 A HA 0.707 5.029 4.320 0.004 0.000 0.316 239 A C -0.877 176.772 177.584 0.107 0.000 1.229 239 A CA -0.581 51.473 52.037 0.028 0.000 0.851 239 A CB 0.302 19.287 19.000 -0.024 0.000 1.165 239 A HN 0.638 nan 8.150 nan 0.000 0.513 240 D N 1.859 122.290 120.400 0.053 0.000 2.629 240 D HA 0.466 5.109 4.640 0.004 0.000 0.250 240 D C -0.467 175.864 176.300 0.052 0.000 1.126 240 D CA -0.243 53.799 54.000 0.070 0.000 0.852 240 D CB 1.490 42.300 40.800 0.017 0.000 1.335 240 D HN 0.299 nan 8.370 nan 0.000 0.518 241 I N 1.607 122.241 120.570 0.108 0.000 2.312 241 I HA 0.144 4.316 4.170 0.004 0.000 0.291 241 I C 0.720 176.870 176.117 0.054 0.000 1.031 241 I CA -0.497 60.864 61.300 0.102 0.000 1.293 241 I CB 0.644 38.784 38.000 0.233 0.000 1.403 241 I HN 0.583 nan 8.210 nan 0.000 0.484 242 C N 5.857 125.136 119.300 -0.034 0.000 2.780 242 C HA 0.287 4.749 4.460 0.004 0.000 0.267 242 C C 0.822 175.777 174.990 -0.058 0.000 1.266 242 C CA 0.019 59.004 59.018 -0.054 0.000 1.709 242 C CB -0.505 27.183 27.740 -0.088 0.000 1.975 242 C HN 0.514 nan 8.230 nan 0.000 0.582 243 L N -1.087 120.103 121.223 -0.054 0.000 2.303 243 L HA 0.541 4.883 4.340 0.004 0.000 0.266 243 L C 0.627 177.581 176.870 0.140 0.000 1.011 243 L CA -0.586 54.262 54.840 0.013 0.000 0.818 243 L CB 0.326 42.352 42.059 -0.055 0.000 1.326 243 L HN 0.199 nan 8.230 nan 0.000 0.435 244 F N 0.862 120.611 119.950 -0.335 0.000 2.576 244 F HA -0.425 4.104 4.527 0.003 0.000 0.674 244 F C 0.694 176.289 175.800 -0.341 0.000 0.487 244 F CA 2.328 59.963 58.000 -0.608 0.000 0.685 244 F CB -0.551 37.836 39.000 -1.021 0.000 1.591 244 F HN 0.716 nan 8.300 nan 0.000 0.261 245 N N 0.669 119.251 118.700 -0.197 0.000 2.682 245 N HA 0.291 5.033 4.740 0.004 0.000 0.252 245 N C -1.280 174.277 175.510 0.078 0.000 1.081 245 N CA 0.270 53.210 53.050 -0.184 0.000 0.844 245 N CB 1.227 39.606 38.487 -0.179 0.000 1.167 245 N HN 0.281 nan 8.380 nan 0.000 0.523 246 T N 2.005 116.556 114.554 -0.004 0.000 2.934 246 T HA 0.519 4.871 4.350 0.004 0.000 0.306 246 T C -0.221 174.511 174.700 0.054 0.000 1.042 246 T CA 0.576 62.695 62.100 0.032 0.000 1.145 246 T CB 0.285 69.142 68.868 -0.018 0.000 0.982 246 T HN 0.679 nan 8.240 nan 0.000 0.544 247 A N 3.336 126.208 122.820 0.087 0.000 2.549 247 A HA 0.620 4.942 4.320 0.004 0.000 0.291 247 A C -1.897 175.746 177.584 0.099 0.000 1.034 247 A CA -1.045 51.031 52.037 0.064 0.000 0.655 247 A CB 1.275 20.334 19.000 0.099 0.000 1.299 247 A HN 0.597 nan 8.150 nan 0.000 0.427 248 Q N 0.110 119.914 119.800 0.007 0.000 2.304 248 Q HA 0.649 4.991 4.340 0.004 0.000 0.270 248 Q C -1.899 174.109 176.000 0.013 0.000 1.035 248 Q CA -0.166 55.676 55.803 0.066 0.000 0.781 248 Q CB 1.959 30.692 28.738 -0.008 0.000 1.261 248 Q HN 0.569 nan 8.270 nan 0.000 0.444 249 Y N 0.882 121.196 120.300 0.025 0.000 2.341 249 Y HA 0.503 5.055 4.550 0.003 0.000 0.337 249 Y C -0.210 175.739 175.900 0.083 0.000 1.014 249 Y CA -0.786 57.337 58.100 0.039 0.000 1.111 249 Y CB 1.540 40.016 38.460 0.026 0.000 1.194 249 Y HN 0.298 nan 8.280 nan 0.000 0.462 250 K N 2.720 123.245 120.400 0.207 0.000 2.376 250 K HA 0.726 5.049 4.320 0.004 0.000 0.257 250 K C -1.456 175.231 176.600 0.144 0.000 0.939 250 K CA -0.517 55.912 56.287 0.237 0.000 0.809 250 K CB 1.927 34.570 32.500 0.238 0.000 1.121 250 K HN 0.627 nan 8.250 nan 0.000 0.425 251 C N 3.668 123.017 119.300 0.081 0.000 2.811 251 C HA 0.431 4.894 4.460 0.004 0.000 0.352 251 C C -2.820 172.174 174.990 0.006 0.000 1.098 251 C CA -1.696 57.354 59.018 0.053 0.000 1.295 251 C CB 1.638 29.422 27.740 0.074 0.000 1.758 251 C HN 0.591 nan 8.230 nan 0.000 0.488 252 P HA 0.158 nan 4.420 nan 0.000 0.282 252 P C 0.538 177.860 177.300 0.038 0.000 1.274 252 P CA 0.025 63.134 63.100 0.015 0.000 0.770 252 P CB 0.812 32.523 31.700 0.018 0.000 0.867 253 V N 1.778 121.723 119.914 0.051 0.000 2.685 253 V HA 0.481 4.603 4.120 0.004 0.000 0.244 253 V C 0.706 176.836 176.094 0.059 0.000 1.054 253 V CA 0.834 63.178 62.300 0.074 0.000 1.076 253 V CB -0.934 30.954 31.823 0.108 0.000 0.725 253 V HN 0.479 nan 8.190 nan 0.000 0.467 254 A N 1.312 124.154 122.820 0.036 0.000 2.480 254 A HA 0.807 5.129 4.320 0.004 0.000 0.289 254 A C -0.786 176.802 177.584 0.007 0.000 1.044 254 A CA -0.327 51.726 52.037 0.027 0.000 0.761 254 A CB 1.463 20.473 19.000 0.017 0.000 1.289 254 A HN 0.674 nan 8.150 nan 0.000 0.401 255 M N 1.280 120.886 119.600 0.010 0.000 2.796 255 M HA 0.939 5.421 4.480 0.004 0.000 0.303 255 M C -0.754 175.546 176.300 -0.000 0.000 1.240 255 M CA -0.364 54.934 55.300 -0.004 0.000 0.831 255 M CB 2.262 34.860 32.600 -0.003 0.000 1.750 255 M HN 0.621 nan 8.290 nan 0.000 0.484 256 E N 0.803 120.995 120.200 -0.014 0.000 2.415 256 E HA 0.267 4.619 4.350 0.004 0.000 0.302 256 E C -1.705 174.882 176.600 -0.021 0.000 0.907 256 E CA -0.288 56.113 56.400 0.002 0.000 0.798 256 E CB 1.876 31.593 29.700 0.027 0.000 1.315 256 E HN 0.880 nan 8.360 nan 0.000 0.396 257 E N 1.193 121.393 120.200 -0.001 0.000 2.330 257 E HA 0.829 5.181 4.350 0.004 0.000 0.256 257 E C -0.774 175.843 176.600 0.029 0.000 1.146 257 E CA -0.788 55.606 56.400 -0.010 0.000 0.945 257 E CB 1.692 31.390 29.700 -0.003 0.000 1.182 257 E HN 0.494 nan 8.360 nan 0.000 0.480 258 A N 1.001 123.841 122.820 0.033 0.000 2.596 258 A HA 0.154 4.476 4.320 0.004 0.000 0.305 258 A C -1.435 176.181 177.584 0.054 0.000 1.032 258 A CA -0.742 51.348 52.037 0.088 0.000 0.776 258 A CB 0.786 19.920 19.000 0.223 0.000 1.253 258 A HN 0.581 nan 8.150 nan 0.000 0.402 259 D N 1.752 122.179 120.400 0.045 0.000 2.676 259 D HA 0.099 4.742 4.640 0.004 0.000 0.239 259 D C -0.677 175.621 176.300 -0.004 0.000 1.213 259 D CA 0.191 54.196 54.000 0.009 0.000 0.835 259 D CB 0.211 41.014 40.800 0.005 0.000 1.009 259 D HN 0.459 nan 8.370 nan 0.000 0.479 260 D N 1.359 121.771 120.400 0.019 0.000 2.363 260 D HA 0.038 4.680 4.640 0.004 0.000 0.263 260 D C 0.721 176.852 176.300 -0.282 0.000 1.258 260 D CA 0.461 54.439 54.000 -0.037 0.000 0.907 260 D CB 0.815 41.715 40.800 0.167 0.000 1.107 260 D HN -0.083 nan 8.370 nan 0.000 0.495 261 T N 0.863 115.273 114.554 -0.239 0.000 2.899 261 T HA 0.429 4.782 4.350 0.004 0.000 0.284 261 T C 0.340 174.813 174.700 -0.378 0.000 1.004 261 T CA -0.661 61.286 62.100 -0.254 0.000 1.043 261 T CB 1.370 70.168 68.868 -0.117 0.000 1.013 261 T HN 0.028 nan 8.240 nan 0.000 0.518 262 V N 1.758 121.504 119.914 -0.280 0.000 2.357 262 V HA 0.579 4.701 4.120 0.004 0.000 0.281 262 V C 0.484 176.527 176.094 -0.084 0.000 1.015 262 V CA -1.301 60.881 62.300 -0.197 0.000 0.827 262 V CB 0.651 32.357 31.823 -0.195 0.000 1.018 262 V HN 1.153 nan 8.190 nan 0.000 0.432 263 A N 6.875 129.673 122.820 -0.037 0.000 2.448 263 A HA 0.564 4.886 4.320 0.004 0.000 0.239 263 A C -2.364 175.208 177.584 -0.020 0.000 1.080 263 A CA -0.781 51.242 52.037 -0.023 0.000 0.779 263 A CB -0.171 18.826 19.000 -0.005 0.000 1.026 263 A HN 0.610 nan 8.150 nan 0.000 0.499 264 P HA 0.154 nan 4.420 nan 0.000 0.269 264 P C 0.239 177.529 177.300 -0.016 0.000 1.209 264 P CA 0.727 63.813 63.100 -0.023 0.000 0.776 264 P CB 0.640 32.327 31.700 -0.022 0.000 0.876 265 S N -0.627 115.061 115.700 -0.020 0.000 3.533 265 S HA -0.153 4.319 4.470 0.004 0.000 0.347 265 S C 0.461 175.058 174.600 -0.006 0.000 1.101 265 S CA 1.232 59.423 58.200 -0.016 0.000 1.009 265 S CB -1.906 61.285 63.200 -0.015 0.000 0.916 265 S HN 0.783 nan 8.310 nan 0.000 0.496 266 S N -0.595 115.105 115.700 -0.001 0.000 2.726 266 S HA 0.835 5.308 4.470 0.004 0.000 0.308 266 S C -0.361 174.247 174.600 0.013 0.000 1.115 266 S CA -0.545 57.663 58.200 0.013 0.000 0.965 266 S CB 2.438 65.654 63.200 0.027 0.000 1.145 266 S HN 0.135 nan 8.310 nan 0.000 0.532 267 T N 2.087 116.654 114.554 0.023 0.000 2.890 267 T HA 0.508 4.860 4.350 0.004 0.000 0.295 267 T C -1.276 173.447 174.700 0.037 0.000 0.993 267 T CA -0.257 61.834 62.100 -0.015 0.000 0.979 267 T CB 0.424 69.278 68.868 -0.023 0.000 0.967 267 T HN 0.527 nan 8.240 nan 0.000 0.441 268 F N 2.558 122.419 119.950 -0.149 0.000 2.457 268 F HA 0.797 5.326 4.527 0.004 0.000 0.330 268 F C -0.267 175.470 175.800 -0.105 0.000 1.069 268 F CA -1.141 56.806 58.000 -0.089 0.000 1.009 268 F CB 1.121 40.092 39.000 -0.048 0.000 1.276 268 F HN 0.666 nan 8.300 nan 0.000 0.492 269 C N 4.492 123.122 119.300 -1.118 0.000 3.259 269 C HA 0.531 4.993 4.460 0.004 0.000 0.451 269 C C -1.430 173.082 174.990 -0.797 0.000 0.923 269 C CA -0.901 57.737 59.018 -0.633 0.000 1.168 269 C CB 0.022 27.662 27.740 -0.166 0.000 1.590 269 C HN 1.083 nan 8.230 nan 0.000 0.644 270 K N 4.172 124.266 120.400 -0.510 0.000 2.597 270 K HA 0.778 5.100 4.320 0.004 0.000 0.282 270 K C -2.011 174.447 176.600 -0.238 0.000 0.975 270 K CA -0.580 55.446 56.287 -0.436 0.000 0.867 270 K CB 1.984 34.129 32.500 -0.593 0.000 1.465 270 K HN 0.456 nan 8.250 nan 0.000 0.417 271 V N 3.626 123.370 119.914 -0.283 0.000 2.378 271 V HA 0.415 4.537 4.120 0.004 0.000 0.288 271 V C -1.316 174.661 176.094 -0.194 0.000 1.016 271 V CA -0.604 61.621 62.300 -0.125 0.000 0.840 271 V CB 0.745 32.528 31.823 -0.067 0.000 0.994 271 V HN 0.581 nan 8.190 nan 0.000 0.431 272 Y N 2.048 122.350 120.300 0.003 0.000 2.376 272 Y HA 0.630 5.183 4.550 0.004 0.000 0.325 272 Y C 0.827 176.714 175.900 -0.021 0.000 1.199 272 Y CA -0.644 57.458 58.100 0.003 0.000 1.206 272 Y CB 1.649 40.119 38.460 0.017 0.000 1.229 272 Y HN 0.434 nan 8.280 nan 0.000 0.480 273 T N 3.887 118.520 114.554 0.132 0.000 2.824 273 T HA 0.648 5.000 4.350 0.004 0.000 0.282 273 T C -0.997 173.720 174.700 0.029 0.000 0.993 273 T CA -0.614 61.513 62.100 0.046 0.000 0.967 273 T CB 0.502 69.385 68.868 0.025 0.000 0.960 273 T HN 0.405 nan 8.240 nan 0.000 0.441 274 L N 2.382 123.582 121.223 -0.039 0.000 2.401 274 L HA 0.625 4.967 4.340 0.004 0.000 0.266 274 L C -0.443 176.359 176.870 -0.113 0.000 0.991 274 L CA -0.689 54.114 54.840 -0.063 0.000 0.818 274 L CB 2.586 44.585 42.059 -0.100 0.000 1.321 274 L HN 0.577 nan 8.230 nan 0.000 0.413 275 T N 2.760 117.272 114.554 -0.071 0.000 2.892 275 T HA 0.370 4.722 4.350 0.004 0.000 0.311 275 T C -2.604 172.014 174.700 -0.137 0.000 1.033 275 T CA -1.139 60.887 62.100 -0.123 0.000 0.991 275 T CB 1.509 70.367 68.868 -0.017 0.000 0.981 275 T HN 0.197 nan 8.240 nan 0.000 0.457 276 P HA 0.419 nan 4.420 nan 0.000 0.271 276 P C -1.053 176.082 177.300 -0.275 0.000 1.233 276 P CA -0.225 62.758 63.100 -0.196 0.000 0.764 276 P CB 0.170 31.718 31.700 -0.253 0.000 0.825 277 F N 2.423 122.375 119.950 0.003 0.000 2.569 277 F HA 0.216 4.746 4.527 0.004 0.000 0.312 277 F C 0.768 176.592 175.800 0.039 0.000 1.109 277 F CA -0.840 57.175 58.000 0.026 0.000 0.919 277 F CB 1.870 40.881 39.000 0.019 0.000 1.211 277 F HN 0.068 nan 8.300 nan 0.000 0.446 278 L N 4.066 125.521 121.223 0.386 0.000 2.141 278 L HA 0.087 4.429 4.340 0.004 0.000 0.209 278 L C 2.073 179.038 176.870 0.158 0.000 1.094 278 L CA 2.304 57.276 54.840 0.221 0.000 0.763 278 L CB -1.094 41.085 42.059 0.200 0.000 0.908 278 L HN 0.693 nan 8.230 nan 0.000 0.437 279 A N 0.399 123.310 122.820 0.151 0.000 1.927 279 A HA -0.271 4.051 4.320 0.004 0.000 0.220 279 A C 1.844 179.436 177.584 0.012 0.000 1.185 279 A CA 2.134 54.166 52.037 -0.010 0.000 0.639 279 A CB -0.951 17.896 19.000 -0.254 0.000 0.820 279 A HN 0.711 nan 8.150 nan 0.000 0.451 280 N N 0.341 119.082 118.700 0.068 0.000 2.521 280 N HA 0.005 4.747 4.740 0.004 0.000 0.188 280 N C -0.141 175.401 175.510 0.054 0.000 1.146 280 N CA 0.390 53.474 53.050 0.056 0.000 0.893 280 N CB -0.162 38.376 38.487 0.084 0.000 0.975 280 N HN 0.578 nan 8.380 nan 0.000 0.451 285 R N 0.144 120.690 120.500 0.077 0.000 2.517 285 R HA 0.487 4.830 4.340 0.004 0.000 0.265 285 R C 1.210 177.542 176.300 0.053 0.000 0.921 285 R CA 1.133 57.267 56.100 0.056 0.000 1.054 285 R CB 0.520 nan 30.300 nan 0.000 1.340 285 R HN 1.791 nan 8.270 nan 0.000 0.551 286 G N 1.077 109.928 108.800 0.085 0.000 2.404 286 G HA2 0.530 4.492 3.960 0.004 0.000 0.316 286 G HA3 0.530 4.492 3.960 0.004 0.000 0.316 286 G C -0.830 174.071 174.900 0.001 0.000 1.074 286 G CA -0.117 45.004 45.100 0.035 0.000 0.989 286 G HN 0.239 nan 8.290 nan 0.000 0.430 287 L N 2.135 123.337 121.223 -0.035 0.000 2.279 287 L HA 0.890 5.232 4.340 0.004 0.000 0.262 287 L C 0.136 176.968 176.870 -0.064 0.000 1.019 287 L CA -1.056 53.770 54.840 -0.024 0.000 0.823 287 L CB 2.159 44.235 42.059 0.028 0.000 1.358 287 L HN 0.512 nan 8.230 nan 0.000 0.432 288 A N 3.249 126.045 122.820 -0.040 0.000 2.252 288 A HA 0.669 4.991 4.320 0.004 0.000 0.309 288 A C -0.971 176.637 177.584 0.039 0.000 1.285 288 A CA -0.484 51.533 52.037 -0.034 0.000 0.900 288 A CB -0.244 18.723 19.000 -0.054 0.000 1.157 288 A HN 0.503 nan 8.150 nan 0.000 0.536 289 L N 1.459 122.703 121.223 0.036 0.000 2.421 289 L HA 0.547 4.890 4.340 0.004 0.000 0.267 289 L C 0.598 177.515 176.870 0.078 0.000 1.036 289 L CA -0.339 54.544 54.840 0.073 0.000 0.829 289 L CB 0.839 42.926 42.059 0.047 0.000 1.437 289 L HN 0.815 nan 8.230 nan 0.000 0.488 290 D N -1.979 118.474 120.400 0.089 0.000 2.479 290 D HA 0.365 5.008 4.640 0.004 0.000 0.218 290 D C 0.425 176.761 176.300 0.060 0.000 1.177 290 D CA 0.015 54.064 54.000 0.082 0.000 0.830 290 D CB 0.956 41.814 40.800 0.096 0.000 1.014 290 D HN 0.599 nan 8.370 nan 0.000 0.503 291 G N -0.687 108.143 108.800 0.050 0.000 2.706 291 G HA2 0.396 4.359 3.960 0.004 0.000 0.307 291 G HA3 0.396 4.359 3.960 0.004 0.000 0.307 291 G C -1.195 173.704 174.900 -0.002 0.000 1.307 291 G CA -0.996 44.132 45.100 0.047 0.000 0.790 291 G HN -0.008 nan 8.290 nan 0.000 0.503 292 K N -0.224 120.136 120.400 -0.067 0.000 2.090 292 K HA 0.336 4.658 4.320 0.004 0.000 0.250 292 K C 1.207 177.732 176.600 -0.126 0.000 1.004 292 K CA -0.675 55.526 56.287 -0.144 0.000 0.919 292 K CB 2.272 34.599 32.500 -0.289 0.000 1.045 292 K HN 0.348 nan 8.250 nan 0.000 0.471 293 L N 2.121 123.285 121.223 -0.099 0.000 2.191 293 L HA -0.197 4.145 4.340 0.004 0.000 0.212 293 L C 2.395 179.219 176.870 -0.077 0.000 1.103 293 L CA 1.600 56.404 54.840 -0.061 0.000 0.769 293 L CB -0.163 41.870 42.059 -0.044 0.000 0.908 293 L HN 0.648 nan 8.230 nan 0.000 0.438 294 K N -0.174 120.133 120.400 -0.155 0.000 1.974 294 K HA -0.222 4.101 4.320 0.004 0.000 0.226 294 K C 0.220 176.786 176.600 -0.056 0.000 1.039 294 K CA 1.269 57.464 56.287 -0.153 0.000 1.022 294 K CB -0.417 31.897 32.500 -0.310 0.000 0.746 294 K HN 0.299 nan 8.250 nan 0.000 0.445 295 H N 2.555 121.607 119.070 -0.030 0.000 3.267 295 H HA -0.057 4.501 4.556 0.004 0.000 0.239 295 H C -0.223 175.085 175.328 -0.033 0.000 0.836 295 H CA 0.682 56.703 56.048 -0.045 0.000 1.388 295 H CB -0.643 29.079 29.762 -0.067 0.000 1.505 295 H HN 0.408 nan 8.280 nan 0.000 0.510 296 E N 2.716 122.967 120.200 0.085 0.000 3.079 296 E HA -0.047 4.305 4.350 0.004 0.000 0.267 296 E C 0.063 176.682 176.600 0.031 0.000 1.509 296 E CA 0.096 56.519 56.400 0.039 0.000 1.630 296 E CB 0.135 29.846 29.700 0.018 0.000 1.373 296 E HN 0.595 nan 8.360 nan 0.000 0.439 297 D N -0.185 120.242 120.400 0.046 0.000 2.399 297 D HA -0.004 4.638 4.640 0.004 0.000 0.269 297 D C 0.188 176.511 176.300 0.039 0.000 1.105 297 D CA 0.170 54.184 54.000 0.023 0.000 0.844 297 D CB 0.635 41.424 40.800 -0.017 0.000 1.372 297 D HN 0.034 nan 8.370 nan 0.000 0.517 298 T N 2.550 117.140 114.554 0.059 0.000 2.928 298 T HA 0.229 4.581 4.350 0.004 0.000 0.305 298 T C 0.325 175.062 174.700 0.063 0.000 1.035 298 T CA 0.220 62.354 62.100 0.057 0.000 1.145 298 T CB 0.522 69.420 68.868 0.049 0.000 0.963 298 T HN 0.246 nan 8.240 nan 0.000 0.545 299 N N 1.178 119.918 118.700 0.068 0.000 3.102 299 N HA 0.496 5.239 4.740 0.004 0.000 0.299 299 N C -1.100 174.523 175.510 0.188 0.000 1.482 299 N CA -1.168 51.950 53.050 0.113 0.000 0.785 299 N CB 0.518 39.008 38.487 0.004 0.000 1.680 299 N HN 0.362 nan 8.380 nan 0.000 0.594 300 L N 0.795 122.186 121.223 0.281 0.000 2.559 300 L HA 0.220 4.563 4.340 0.004 0.000 0.274 300 L C 0.791 177.870 176.870 0.349 0.000 1.205 300 L CA -0.517 54.489 54.840 0.277 0.000 0.907 300 L CB -0.137 42.055 42.059 0.222 0.000 1.153 300 L HN 0.788 nan 8.230 nan 0.000 0.490 301 A N 3.855 126.835 122.820 0.267 0.000 2.603 301 A HA 0.055 4.377 4.320 0.004 0.000 0.235 301 A C 0.724 178.494 177.584 0.311 0.000 1.035 301 A CA -0.082 52.098 52.037 0.238 0.000 0.755 301 A CB -0.115 18.961 19.000 0.128 0.000 0.954 301 A HN 0.760 nan 8.150 nan 0.000 0.511 302 S N 1.676 117.543 115.700 0.278 0.000 2.560 302 S HA 0.119 4.592 4.470 0.004 0.000 0.284 302 S C 0.883 175.595 174.600 0.186 0.000 1.327 302 S CA -0.031 58.313 58.200 0.240 0.000 1.055 302 S CB 0.696 64.024 63.200 0.213 0.000 0.868 302 S HN 0.881 nan 8.310 nan 0.000 0.506 303 S N 2.794 118.596 115.700 0.169 0.000 2.560 303 S HA 0.020 4.492 4.470 0.004 0.000 0.323 303 S C 0.274 174.904 174.600 0.049 0.000 1.191 303 S CA -0.368 57.905 58.200 0.122 0.000 1.231 303 S CB -0.702 62.545 63.200 0.079 0.000 1.224 303 S HN 0.666 nan 8.310 nan 0.000 0.545 304 T N 6.648 121.214 114.554 0.020 0.000 2.666 304 T HA -0.000 4.352 4.350 0.004 0.000 0.265 304 T C 0.394 175.097 174.700 0.006 0.000 1.009 304 T CA 0.330 62.438 62.100 0.013 0.000 1.238 304 T CB -0.433 68.430 68.868 -0.010 0.000 0.969 304 T HN 0.628 nan 8.240 nan 0.000 0.515 305 L N 5.243 126.477 121.223 0.018 0.000 2.479 305 L HA 0.756 5.098 4.340 0.004 0.000 0.249 305 L C -0.956 175.919 176.870 0.009 0.000 1.178 305 L CA -0.837 54.011 54.840 0.014 0.000 0.811 305 L CB 0.667 42.739 42.059 0.022 0.000 1.187 305 L HN 0.594 nan 8.230 nan 0.000 0.480 306 L N -0.497 120.731 121.223 0.008 0.000 2.781 306 L HA 0.545 4.888 4.340 0.004 0.000 0.256 306 L C -0.921 175.954 176.870 0.007 0.000 0.930 306 L CA -0.916 53.927 54.840 0.006 0.000 0.967 306 L CB 1.217 43.275 42.059 -0.002 0.000 1.551 306 L HN 0.542 nan 8.230 nan 0.000 0.445 307 R N 0.449 120.954 120.500 0.008 0.000 2.574 307 R HA 0.610 4.953 4.340 0.004 0.000 0.266 307 R C -0.314 175.990 176.300 0.006 0.000 1.157 307 R CA -0.510 55.595 56.100 0.009 0.000 1.187 307 R CB 0.196 30.503 30.300 0.011 0.000 1.179 307 R HN 0.749 nan 8.270 nan 0.000 0.600 308 E N -0.202 120.002 120.200 0.007 0.000 2.331 308 E HA 0.302 4.654 4.350 0.004 0.000 0.272 308 E C 0.538 177.141 176.600 0.005 0.000 1.036 308 E CA 0.470 56.873 56.400 0.005 0.000 0.864 308 E CB 0.842 30.546 29.700 0.006 0.000 1.035 308 E HN 0.709 nan 8.360 nan 0.000 0.408 309 G N 2.027 110.829 108.800 0.002 0.000 2.196 309 G HA2 -0.364 3.598 3.960 0.004 0.000 0.268 309 G HA3 -0.364 3.598 3.960 0.004 0.000 0.268 309 G C 0.409 175.311 174.900 0.004 0.000 0.975 309 G CA 0.266 45.368 45.100 0.003 0.000 0.648 309 G HN 0.745 nan 8.290 nan 0.000 0.538 310 A N -0.208 122.614 122.820 0.003 0.000 2.407 310 A HA 0.544 4.866 4.320 0.004 0.000 0.248 310 A C 0.667 178.251 177.584 0.000 0.000 1.082 310 A CA 0.080 52.119 52.037 0.004 0.000 0.785 310 A CB 0.305 19.307 19.000 0.004 0.000 1.020 310 A HN 0.459 nan 8.150 nan 0.000 0.489 311 N N 0.775 119.476 118.700 0.002 0.000 2.497 311 N HA 0.070 4.812 4.740 0.004 0.000 0.271 311 N C 0.976 176.480 175.510 -0.010 0.000 1.142 311 N CA -0.082 52.967 53.050 -0.002 0.000 0.965 311 N CB 0.618 39.108 38.487 0.005 0.000 1.077 311 N HN 0.670 nan 8.380 nan 0.000 0.462 312 R N 2.914 123.404 120.500 -0.018 0.000 2.052 312 R HA -0.032 4.310 4.340 0.004 0.000 0.224 312 R C 1.486 177.759 176.300 -0.045 0.000 1.149 312 R CA 0.918 56.999 56.100 -0.030 0.000 0.962 312 R CB -0.163 30.118 30.300 -0.032 0.000 0.856 312 R HN 0.680 nan 8.270 nan 0.000 0.433 313 E N 1.422 121.598 120.200 -0.040 0.000 2.136 313 E HA -0.255 4.097 4.350 0.004 0.000 0.208 313 E C 1.951 178.514 176.600 -0.062 0.000 1.035 313 E CA 1.934 58.303 56.400 -0.051 0.000 0.838 313 E CB -0.646 29.042 29.700 -0.019 0.000 0.748 313 E HN 0.493 nan 8.360 nan 0.000 0.459 314 I N -1.166 119.387 120.570 -0.028 0.000 2.953 314 I HA -0.191 3.982 4.170 0.004 0.000 0.271 314 I C 1.651 177.740 176.117 -0.046 0.000 1.286 314 I CA 1.150 62.441 61.300 -0.015 0.000 1.449 314 I CB -0.262 37.743 38.000 0.008 0.000 1.086 314 I HN 0.026 nan 8.210 nan 0.000 0.483 315 L N 0.889 122.062 121.223 -0.083 0.000 2.616 315 L HA 0.399 4.741 4.340 0.004 0.000 0.229 315 L C 1.865 178.618 176.870 -0.194 0.000 1.110 315 L CA 0.576 55.357 54.840 -0.098 0.000 0.884 315 L CB -0.018 42.002 42.059 -0.065 0.000 1.115 315 L HN 0.568 nan 8.230 nan 0.000 0.481 316 G N 1.372 109.948 108.800 -0.373 0.000 4.610 316 G HA2 -0.337 3.626 3.960 0.004 0.000 0.323 316 G HA3 -0.337 3.626 3.960 0.004 0.000 0.323 316 G C 0.325 174.957 174.900 -0.447 0.000 1.377 316 G CA 0.357 44.985 45.100 -0.786 0.000 1.023 316 G HN 0.157 nan 8.290 nan 0.000 0.755 317 I N 1.698 122.138 120.570 -0.217 0.000 2.433 317 I HA 0.468 4.640 4.170 0.004 0.000 0.292 317 I C -0.406 175.673 176.117 -0.064 0.000 1.001 317 I CA -0.858 60.386 61.300 -0.094 0.000 1.119 317 I CB 1.845 39.828 38.000 -0.029 0.000 1.289 317 I HN 0.154 nan 8.210 nan 0.000 0.438 318 I N 7.044 127.582 120.570 -0.053 0.000 2.328 318 I HA 0.346 4.519 4.170 0.004 0.000 0.287 318 I C -0.036 176.048 176.117 -0.055 0.000 1.012 318 I CA -0.399 60.873 61.300 -0.047 0.000 1.195 318 I CB 1.548 39.522 38.000 -0.043 0.000 1.350 318 I HN 0.174 nan 8.210 nan 0.000 0.464 319 V N 5.711 125.581 119.914 -0.073 0.000 2.769 319 V HA 0.788 4.910 4.120 0.004 0.000 0.312 319 V C 0.085 176.064 176.094 -0.192 0.000 1.058 319 V CA -0.505 61.705 62.300 -0.150 0.000 0.952 319 V CB 2.017 33.740 31.823 -0.167 0.000 1.019 319 V HN 0.892 nan 8.190 nan 0.000 0.445 320 S N 1.724 117.215 115.700 -0.348 0.000 2.588 320 S HA 0.798 5.270 4.470 0.004 0.000 0.269 320 S C -1.792 172.441 174.600 -0.611 0.000 1.157 320 S CA -0.818 57.199 58.200 -0.306 0.000 0.824 320 S CB 1.493 64.636 63.200 -0.094 0.000 1.126 320 S HN 0.468 nan 8.310 nan 0.000 0.464 321 Y N 0.092 120.152 120.300 -0.400 0.000 2.512 321 Y HA 0.758 5.310 4.550 0.003 0.000 0.348 321 Y C 0.175 175.746 175.900 -0.548 0.000 0.990 321 Y CA -0.731 56.986 58.100 -0.639 0.000 1.033 321 Y CB 2.306 40.063 38.460 -1.172 0.000 1.259 321 Y HN 0.709 nan 8.280 nan 0.000 0.461 322 K N 0.900 121.231 120.400 -0.116 0.000 2.512 322 K HA 0.727 5.049 4.320 0.004 0.000 0.263 322 K C -1.838 174.904 176.600 0.237 0.000 0.966 322 K CA -1.062 55.302 56.287 0.129 0.000 0.851 322 K CB 3.012 35.613 32.500 0.168 0.000 1.395 322 K HN 0.324 nan 8.250 nan 0.000 0.440 323 V N 2.462 122.522 119.914 0.242 0.000 2.378 323 V HA 0.266 4.388 4.120 0.004 0.000 0.288 323 V C -0.472 175.660 176.094 0.064 0.000 1.016 323 V CA -0.673 61.696 62.300 0.115 0.000 0.840 323 V CB 1.437 33.269 31.823 0.016 0.000 0.994 323 V HN 0.546 nan 8.190 nan 0.000 0.431 324 K N 3.963 124.383 120.400 0.032 0.000 2.183 324 K HA 0.655 4.977 4.320 0.004 0.000 0.274 324 K C -1.274 175.318 176.600 -0.014 0.000 1.009 324 K CA -0.438 55.864 56.287 0.024 0.000 0.888 324 K CB 1.752 34.270 32.500 0.029 0.000 1.078 324 K HN 0.451 nan 8.250 nan 0.000 0.459 325 V N 5.399 125.306 119.914 -0.012 0.000 2.326 325 V HA 0.252 4.374 4.120 0.004 0.000 0.281 325 V C -0.495 175.579 176.094 -0.032 0.000 1.015 325 V CA -0.724 61.550 62.300 -0.043 0.000 0.823 325 V CB 1.159 32.972 31.823 -0.017 0.000 1.009 325 V HN 0.688 nan 8.190 nan 0.000 0.436 326 K N 5.103 125.472 120.400 -0.053 0.000 2.323 326 K HA 0.684 5.006 4.320 0.004 0.000 0.259 326 K C -1.598 174.971 176.600 -0.052 0.000 0.947 326 K CA -0.766 55.499 56.287 -0.038 0.000 0.819 326 K CB 1.469 33.953 32.500 -0.028 0.000 1.109 326 K HN 0.400 nan 8.250 nan 0.000 0.429 327 L N 4.648 125.848 121.223 -0.039 0.000 2.272 327 L HA 0.296 4.638 4.340 0.004 0.000 0.289 327 L C -0.542 176.303 176.870 -0.043 0.000 1.032 327 L CA -0.676 54.134 54.840 -0.050 0.000 0.810 327 L CB 1.461 43.496 42.059 -0.041 0.000 1.205 327 L HN 0.371 nan 8.230 nan 0.000 0.422 328 V N 4.774 124.657 119.914 -0.050 0.000 2.338 328 V HA 0.201 4.323 4.120 0.004 0.000 0.255 328 V C 0.407 176.476 176.094 -0.041 0.000 1.082 328 V CA -0.558 61.719 62.300 -0.039 0.000 0.951 328 V CB 0.770 32.571 31.823 -0.037 0.000 1.102 328 V HN 0.443 nan 8.190 nan 0.000 0.489 329 V N 4.256 124.150 119.914 -0.033 0.000 2.461 329 V HA 0.240 4.362 4.120 0.004 0.000 0.275 329 V C 0.764 176.843 176.094 -0.025 0.000 1.047 329 V CA 0.212 62.493 62.300 -0.032 0.000 0.955 329 V CB 1.712 33.521 31.823 -0.024 0.000 0.988 329 V HN 0.851 nan 8.190 nan 0.000 0.471 330 S N 4.621 120.305 115.700 -0.027 0.000 2.584 330 S HA 0.356 4.828 4.470 0.004 0.000 0.273 330 S C 0.932 175.523 174.600 -0.015 0.000 1.311 330 S CA -0.622 57.565 58.200 -0.020 0.000 1.034 330 S CB 0.531 63.717 63.200 -0.023 0.000 0.939 330 S HN 0.674 nan 8.310 nan 0.000 0.513 331 R N 2.546 123.040 120.500 -0.010 0.000 2.373 331 R HA 0.289 4.631 4.340 0.004 0.000 0.221 331 R C 1.446 177.742 176.300 -0.006 0.000 0.893 331 R CA 0.621 56.718 56.100 -0.006 0.000 1.049 331 R CB -1.016 29.283 30.300 -0.003 0.000 1.119 331 R HN 0.948 nan 8.270 nan 0.000 0.535 332 G N 0.671 109.466 108.800 -0.008 0.000 2.641 332 G HA2 -0.051 3.912 3.960 0.004 0.000 0.254 332 G HA3 -0.051 3.912 3.960 0.004 0.000 0.254 332 G C 0.188 175.086 174.900 -0.004 0.000 1.315 332 G CA 0.346 45.442 45.100 -0.007 0.000 0.907 332 G HN 0.810 nan 8.290 nan 0.000 0.572 333 G N -3.016 105.781 108.800 -0.004 0.000 2.929 333 G HA2 0.265 4.227 3.960 0.004 0.000 0.335 333 G HA3 0.265 4.227 3.960 0.004 0.000 0.335 333 G C 0.632 175.531 174.900 -0.003 0.000 1.054 333 G CA 0.327 45.425 45.100 -0.003 0.000 1.067 333 G HN 2.394 nan 8.290 nan 0.000 0.472 334 L N -0.017 121.204 121.223 -0.003 0.000 3.640 334 L HA -0.388 3.955 4.340 0.004 0.000 0.053 334 L C 2.840 179.708 176.870 -0.003 0.000 4.284 334 L CA 2.872 57.710 54.840 -0.003 0.000 0.728 334 L CB -1.782 40.276 42.059 -0.002 0.000 3.467 334 L HN 0.603 nan 8.230 nan 0.000 0.808 335 L N -0.149 121.073 121.223 -0.003 0.000 2.270 335 L HA -0.136 4.206 4.340 0.004 0.000 0.217 335 L C 2.001 178.868 176.870 -0.005 0.000 1.107 335 L CA 1.306 56.144 54.840 -0.004 0.000 0.772 335 L CB -1.182 40.875 42.059 -0.003 0.000 0.902 335 L HN 0.824 nan 8.230 nan 0.000 0.439 336 G N 0.586 109.383 108.800 -0.005 0.000 2.660 336 G HA2 -0.419 3.543 3.960 0.004 0.000 0.321 336 G HA3 -0.419 3.543 3.960 0.004 0.000 0.321 336 G C 0.577 175.472 174.900 -0.008 0.000 1.246 336 G CA 0.551 45.648 45.100 -0.007 0.000 1.000 336 G HN 0.354 nan 8.290 nan 0.000 0.550 337 D N 1.088 121.482 120.400 -0.009 0.000 2.392 337 D HA 0.047 4.689 4.640 0.004 0.000 0.228 337 D C 2.251 178.545 176.300 -0.011 0.000 1.003 337 D CA 0.706 54.699 54.000 -0.012 0.000 0.917 337 D CB 0.026 40.818 40.800 -0.013 0.000 0.890 337 D HN 0.381 nan 8.370 nan 0.000 0.532 338 L N -0.107 121.111 121.223 -0.008 0.000 2.607 338 L HA 0.250 4.593 4.340 0.004 0.000 0.228 338 L C 0.767 177.633 176.870 -0.007 0.000 1.123 338 L CA -0.152 54.684 54.840 -0.007 0.000 0.890 338 L CB 0.349 42.405 42.059 -0.005 0.000 1.103 338 L HN -0.167 nan 8.230 nan 0.000 0.468 339 A N 0.682 123.498 122.820 -0.007 0.000 2.399 339 A HA 0.646 4.968 4.320 0.004 0.000 0.327 339 A C 0.038 177.618 177.584 -0.007 0.000 1.367 339 A CA -0.292 51.741 52.037 -0.006 0.000 0.842 339 A CB 0.366 19.364 19.000 -0.005 0.000 1.142 339 A HN 0.197 nan 8.150 nan 0.000 0.495 340 S N 0.787 116.483 115.700 -0.008 0.000 2.618 340 S HA 0.898 5.371 4.470 0.004 0.000 0.277 340 S C -0.392 174.204 174.600 -0.007 0.000 1.138 340 S CA -0.158 58.036 58.200 -0.009 0.000 0.844 340 S CB 1.663 64.855 63.200 -0.013 0.000 1.127 340 S HN 1.676 nan 8.310 nan 0.000 0.474 341 S N -0.087 115.609 115.700 -0.007 0.000 2.569 341 S HA 0.757 5.230 4.470 0.004 0.000 0.280 341 S C -1.820 172.776 174.600 -0.006 0.000 1.111 341 S CA -0.843 57.355 58.200 -0.003 0.000 0.887 341 S CB 1.571 64.772 63.200 0.002 0.000 1.095 341 S HN 0.827 nan 8.310 nan 0.000 0.476 342 D N 0.767 121.164 120.400 -0.005 0.000 2.374 342 D HA 0.637 5.279 4.640 0.004 0.000 0.239 342 D C -0.901 175.398 176.300 -0.003 0.000 0.991 342 D CA -0.743 53.252 54.000 -0.008 0.000 0.960 342 D CB 1.775 42.569 40.800 -0.011 0.000 1.284 342 D HN 0.410 nan 8.370 nan 0.000 0.512 343 V N -0.249 119.662 119.914 -0.005 0.000 2.588 343 V HA 0.743 4.865 4.120 0.004 0.000 0.304 343 V C -0.382 175.712 176.094 -0.001 0.000 1.042 343 V CA -0.426 61.874 62.300 0.001 0.000 0.877 343 V CB 1.278 33.103 31.823 0.003 0.000 0.996 343 V HN 1.001 nan 8.190 nan 0.000 0.425 344 A N 3.850 126.673 122.820 0.005 0.000 2.593 344 A HA 0.967 5.290 4.320 0.004 0.000 0.290 344 A C -1.669 175.924 177.584 0.015 0.000 1.126 344 A CA -0.678 51.364 52.037 0.008 0.000 0.695 344 A CB 2.291 21.295 19.000 0.007 0.000 1.290 344 A HN 1.060 nan 8.150 nan 0.000 0.414 345 V N 0.202 120.130 119.914 0.023 0.000 2.851 345 V HA 0.495 4.617 4.120 0.004 0.000 0.307 345 V C -1.194 174.929 176.094 0.047 0.000 1.129 345 V CA -0.423 61.897 62.300 0.033 0.000 0.932 345 V CB 1.977 33.820 31.823 0.033 0.000 1.024 345 V HN 0.976 nan 8.190 nan 0.000 0.426 346 E N 5.409 125.646 120.200 0.062 0.000 2.191 346 E HA 0.593 4.945 4.350 0.004 0.000 0.278 346 E C -1.331 175.328 176.600 0.099 0.000 0.972 346 E CA -0.631 55.822 56.400 0.089 0.000 0.804 346 E CB 2.164 31.937 29.700 0.121 0.000 1.110 346 E HN 0.516 nan 8.360 nan 0.000 0.394 347 L N 4.769 126.062 121.223 0.116 0.000 2.333 347 L HA 0.487 4.829 4.340 0.004 0.000 0.280 347 L C -2.239 174.759 176.870 0.212 0.000 1.004 347 L CA -2.094 52.827 54.840 0.135 0.000 0.820 347 L CB 1.555 43.678 42.059 0.106 0.000 1.247 347 L HN 0.306 nan 8.230 nan 0.000 0.416 348 P HA 0.539 nan 4.420 nan 0.000 0.281 348 P C -1.270 176.242 177.300 0.353 0.000 1.264 348 P CA -0.273 62.957 63.100 0.217 0.000 0.824 348 P CB 1.889 33.667 31.700 0.130 0.000 1.092 349 F N -2.786 117.215 119.950 0.084 0.000 3.250 349 F HA 0.649 5.178 4.527 0.003 0.000 0.326 349 F C -1.774 174.086 175.800 0.100 0.000 1.154 349 F CA -0.827 57.231 58.000 0.097 0.000 0.870 349 F CB 0.441 39.493 39.000 0.087 0.000 1.476 349 F HN 0.127 nan 8.300 nan 0.000 0.491 350 T N 2.401 117.144 114.554 0.315 0.000 2.881 350 T HA 0.561 4.913 4.350 0.004 0.000 0.291 350 T C -1.796 172.972 174.700 0.113 0.000 0.990 350 T CA -0.257 61.893 62.100 0.083 0.000 0.976 350 T CB 1.434 70.336 68.868 0.057 0.000 0.970 350 T HN 0.759 nan 8.240 nan 0.000 0.438 351 L N 5.555 126.742 121.223 -0.060 0.000 2.264 351 L HA 0.592 4.934 4.340 0.004 0.000 0.287 351 L C -0.410 176.341 176.870 -0.198 0.000 1.039 351 L CA -0.175 54.545 54.840 -0.199 0.000 0.829 351 L CB 0.220 41.968 42.059 -0.517 0.000 1.211 351 L HN 0.571 nan 8.230 nan 0.000 0.427 352 M N 2.149 121.599 119.600 -0.250 0.000 2.823 352 M HA 0.351 4.833 4.480 0.004 0.000 0.282 352 M C -0.430 175.991 176.300 0.201 0.000 1.177 352 M CA -0.767 54.517 55.300 -0.028 0.000 0.871 352 M CB 1.037 33.620 32.600 -0.028 0.000 1.595 352 M HN 0.510 nan 8.290 nan 0.000 0.524 353 H N 1.194 120.449 119.070 0.309 0.000 2.481 353 H HA 0.351 4.909 4.556 0.004 0.000 0.339 353 H C -2.084 173.369 175.328 0.209 0.000 1.131 353 H CA -0.818 55.420 56.048 0.315 0.000 1.301 353 H CB 1.066 30.887 29.762 0.099 0.000 1.476 353 H HN 0.218 nan 8.280 nan 0.000 0.529 354 P HA 0.014 nan 4.420 nan 0.000 0.310 354 P C 0.478 177.355 177.300 -0.706 0.000 1.309 354 P CA 0.243 63.227 63.100 -0.192 0.000 0.753 354 P CB 0.329 31.890 31.700 -0.232 0.000 1.491 355 K N -1.249 118.823 120.400 -0.548 0.000 2.057 355 K HA 0.247 4.569 4.320 0.004 0.000 0.206 355 K C 0.046 176.427 176.600 -0.365 0.000 1.050 355 K CA 2.103 58.108 56.287 -0.470 0.000 0.935 355 K CB -2.048 nan 32.500 nan 0.000 0.715 355 K HN 0.991 nan 8.250 nan 0.000 0.439 389 E N 0.460 120.639 120.200 -0.035 0.000 2.383 389 E HA 0.460 4.812 4.350 0.004 0.000 0.275 389 E C -1.612 175.095 176.600 0.179 0.000 0.918 389 E CA -0.585 55.814 56.400 -0.003 0.000 0.764 389 E CB 2.607 32.187 29.700 -0.199 0.000 1.252 389 E HN 0.749 nan 8.360 nan 0.000 0.449 390 D N 0.222 120.730 120.400 0.180 0.000 2.419 390 D HA -0.030 4.612 4.640 0.004 0.000 0.236 390 D C -0.040 176.455 176.300 0.326 0.000 1.165 390 D CA 0.403 54.528 54.000 0.209 0.000 0.882 390 D CB 0.438 41.314 40.800 0.127 0.000 1.201 390 D HN 0.490 nan 8.370 nan 0.000 0.443 391 F N 1.441 121.456 119.950 0.109 0.000 2.694 391 F HA 0.427 4.957 4.527 0.003 0.000 0.292 391 F C 1.510 177.271 175.800 -0.066 0.000 1.121 391 F CA 0.361 58.386 58.000 0.041 0.000 1.352 391 F CB 0.042 39.059 39.000 0.027 0.000 1.107 391 F HN 0.573 nan 8.300 nan 0.000 0.597 392 A N 2.174 124.991 122.820 -0.004 0.000 2.473 392 A HA 0.488 4.810 4.320 0.004 0.000 0.282 392 A C 1.026 178.452 177.584 -0.264 0.000 1.163 392 A CA 0.285 52.253 52.037 -0.115 0.000 0.827 392 A CB -0.994 18.017 19.000 0.018 0.000 1.098 392 A HN 0.526 nan 8.150 nan 0.000 0.515 393 R N 0.000 120.158 120.500 -0.571 0.000 2.786 393 R HA 0.000 4.342 4.340 0.004 0.000 0.208 393 R CA 0.000 55.765 56.100 -0.558 0.000 0.921 393 R CB 0.000 29.730 30.300 -0.949 0.000 0.687 393 R HN 0.000 nan 8.270 nan 0.000 0.535