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 2w8l_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMIVLFVDFD YFYAQVEEVL NPSLKGKPVV VCVFSGRFED SGAVATANYE DATA SEQUENCE ARKFGVKAGI PIVEAKKILP NAVYLPMRKE VYQQVSSRIM NLLREYSEKI DATA SEQUENCE EIASIDEAYL DISDKVRDYR EAYNLGLEIK NKILEKEKIT VTVGISKNKV DATA SEQUENCE FAKIAADMAK PNGIKVIDDE EVKRLIRELD IADVPGIGNI TAEKLKKLGI DATA SEQUENCE NKLVDTLSIE FDKLKGMIGE AKAKYLISLA RDEYNEPIRT RVRKSIGRIV DATA SEQUENCE TMKRNSRNLE EIKPYLFRAI EESYYKLDKR IPKAIHVVAV TEDLDIVSRG DATA SEQUENCE RTFPHGISKE TAYSESVKLL QKILEEDERK IRRIGVRFSK FIE 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.324 175.328 -0.007 0.000 0.993 0 H CA 0.000 56.038 56.048 -0.016 0.000 1.023 0 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 1 M N 1.296 120.775 119.600 -0.201 0.000 2.478 1 M HA 0.691 5.179 4.480 0.014 0.000 0.327 1 M C -1.164 174.999 176.300 -0.228 0.000 1.187 1 M CA -0.880 54.302 55.300 -0.196 0.000 1.022 1 M CB 1.169 33.684 32.600 -0.142 0.000 1.629 1 M HN 0.494 nan 8.290 nan 0.000 0.461 2 I N 3.454 124.013 120.570 -0.019 0.000 2.533 2 I HA 0.488 4.666 4.170 0.014 0.000 0.290 2 I C -1.158 175.026 176.117 0.111 0.000 1.056 2 I CA -0.989 60.373 61.300 0.104 0.000 1.057 2 I CB 1.990 40.098 38.000 0.180 0.000 1.240 2 I HN 0.350 nan 8.210 nan 0.000 0.423 3 V N 6.165 126.165 119.914 0.143 0.000 2.628 3 V HA 0.471 4.599 4.120 0.014 0.000 0.306 3 V C -0.579 175.628 176.094 0.189 0.000 1.045 3 V CA -0.717 61.684 62.300 0.169 0.000 0.905 3 V CB 2.588 34.531 31.823 0.199 0.000 0.997 3 V HN 0.509 nan 8.190 nan 0.000 0.436 4 L N 4.591 125.923 121.223 0.182 0.000 2.316 4 L HA 0.593 4.941 4.340 0.014 0.000 0.280 4 L C -1.031 175.930 176.870 0.152 0.000 1.006 4 L CA -0.214 54.705 54.840 0.132 0.000 0.836 4 L CB 0.971 43.063 42.059 0.054 0.000 1.221 4 L HN 0.596 nan 8.230 nan 0.000 0.418 5 F N 5.864 125.793 119.950 -0.035 0.000 2.404 5 F HA 0.648 5.183 4.527 0.013 0.000 0.345 5 F C -0.754 174.925 175.800 -0.201 0.000 1.110 5 F CA -0.512 57.372 58.000 -0.193 0.000 1.130 5 F CB 1.202 40.083 39.000 -0.198 0.000 1.129 5 F HN 0.142 nan 8.300 nan 0.000 0.500 6 V N 5.380 124.693 119.914 -1.002 0.000 2.448 6 V HA 0.353 4.481 4.120 0.014 0.000 0.295 6 V C -1.158 174.261 176.094 -1.125 0.000 1.025 6 V CA -0.686 61.144 62.300 -0.783 0.000 0.859 6 V CB 1.613 33.212 31.823 -0.373 0.000 0.988 6 V HN 0.659 nan 8.190 nan 0.000 0.431 7 D N 3.654 123.601 120.400 -0.755 0.000 2.542 7 D HA 0.449 5.097 4.640 0.014 0.000 0.252 7 D C -0.681 175.476 176.300 -0.239 0.000 1.222 7 D CA -0.433 53.178 54.000 -0.649 0.000 0.895 7 D CB 1.020 41.547 40.800 -0.454 0.000 1.207 7 D HN 0.146 nan 8.370 nan 0.000 0.558 8 F N 1.589 121.325 119.950 -0.358 0.000 2.572 8 F HA 0.175 4.709 4.527 0.012 0.000 0.370 8 F C 1.366 177.059 175.800 -0.177 0.000 1.103 8 F CA -0.518 57.314 58.000 -0.280 0.000 1.286 8 F CB 0.119 38.863 39.000 -0.428 0.000 1.105 8 F HN 0.170 nan 8.300 nan 0.000 0.583 9 D N 2.699 123.101 120.400 0.002 0.000 2.350 9 D HA 0.019 4.667 4.640 0.014 0.000 0.249 9 D C 0.418 176.512 176.300 -0.343 0.000 1.119 9 D CA -0.001 53.935 54.000 -0.106 0.000 0.886 9 D CB 0.371 41.109 40.800 -0.103 0.000 1.195 9 D HN 0.628 nan 8.370 nan 0.000 0.437 10 Y N 0.411 120.702 120.300 -0.014 0.000 2.922 10 Y HA -0.341 4.218 4.550 0.014 0.000 0.220 10 Y C 0.823 176.705 175.900 -0.030 0.000 1.086 10 Y CA -0.360 57.659 58.100 -0.135 0.000 0.937 10 Y CB -2.463 35.784 38.460 -0.355 0.000 1.125 10 Y HN 0.303 nan 8.280 nan 0.000 0.514 11 F N 1.168 121.036 119.950 -0.137 0.000 2.048 11 F HA -0.371 4.167 4.527 0.018 0.000 0.296 11 F C 2.108 177.891 175.800 -0.029 0.000 1.109 11 F CA 2.303 60.257 58.000 -0.077 0.000 1.214 11 F CB -0.684 38.311 39.000 -0.009 0.000 0.963 11 F HN 0.391 nan 8.300 nan 0.000 0.491 12 Y N -0.221 119.773 120.300 -0.510 0.000 2.242 12 Y HA 0.023 4.581 4.550 0.012 0.000 0.291 12 Y C 2.596 178.152 175.900 -0.573 0.000 1.137 12 Y CA 0.577 58.091 58.100 -0.976 0.000 1.181 12 Y CB -1.768 36.185 38.460 -0.845 0.000 0.989 12 Y HN 0.156 nan 8.280 nan 0.000 0.527 13 A N -0.281 122.509 122.820 -0.051 0.000 1.930 13 A HA -0.219 4.109 4.320 0.014 0.000 0.217 13 A C 2.269 179.934 177.584 0.136 0.000 1.175 13 A CA 1.642 53.709 52.037 0.050 0.000 0.627 13 A CB -0.670 18.366 19.000 0.062 0.000 0.815 13 A HN 0.497 nan 8.150 nan 0.000 0.443 14 Q N -0.508 119.400 119.800 0.180 0.000 2.187 14 Q HA -0.042 4.307 4.340 0.014 0.000 0.199 14 Q C 1.729 177.720 176.000 -0.016 0.000 0.957 14 Q CA 1.227 57.097 55.803 0.112 0.000 0.857 14 Q CB -0.058 28.555 28.738 -0.210 0.000 0.929 14 Q HN 0.374 nan 8.270 nan 0.000 0.453 15 V N 1.353 121.178 119.914 -0.150 0.000 2.626 15 V HA -0.186 3.942 4.120 0.014 0.000 0.252 15 V C 2.028 178.126 176.094 0.006 0.000 1.067 15 V CA 1.529 63.769 62.300 -0.100 0.000 1.081 15 V CB -0.271 31.447 31.823 -0.176 0.000 0.686 15 V HN 0.353 nan 8.190 nan 0.000 0.468 16 E N 0.040 120.247 120.200 0.011 0.000 2.072 16 E HA -0.184 4.174 4.350 0.014 0.000 0.190 16 E C 2.172 178.803 176.600 0.051 0.000 0.982 16 E CA 1.009 57.444 56.400 0.060 0.000 0.803 16 E CB -0.130 29.606 29.700 0.060 0.000 0.755 16 E HN 0.693 nan 8.360 nan 0.000 0.453 17 E N 0.423 120.659 120.200 0.059 0.000 2.204 17 E HA -0.094 4.265 4.350 0.014 0.000 0.194 17 E C 2.149 178.778 176.600 0.049 0.000 0.989 17 E CA 0.577 57.014 56.400 0.062 0.000 0.824 17 E CB 0.142 29.903 29.700 0.103 0.000 0.756 17 E HN -0.000 nan 8.360 nan 0.000 0.477 18 V N 0.890 120.829 119.914 0.042 0.000 2.379 18 V HA -0.200 3.928 4.120 0.014 0.000 0.245 18 V C 1.941 178.051 176.094 0.027 0.000 1.044 18 V CA 1.172 63.489 62.300 0.030 0.000 1.036 18 V CB -0.142 31.693 31.823 0.020 0.000 0.664 18 V HN 0.214 nan 8.190 nan 0.000 0.453 19 L N 0.278 121.520 121.223 0.031 0.000 2.376 19 L HA 0.089 4.438 4.340 0.014 0.000 0.219 19 L C 1.158 178.043 176.870 0.025 0.000 1.133 19 L CA 1.370 56.226 54.840 0.028 0.000 0.816 19 L CB -0.561 41.518 42.059 0.034 0.000 0.933 19 L HN 0.423 nan 8.230 nan 0.000 0.449 20 N N -1.098 117.619 118.700 0.028 0.000 2.751 20 N HA 0.133 4.882 4.740 0.014 0.000 0.234 20 N C -2.285 173.240 175.510 0.025 0.000 1.403 20 N CA -0.915 52.149 53.050 0.024 0.000 0.747 20 N CB 1.202 39.704 38.487 0.026 0.000 1.326 20 N HN -0.133 nan 8.380 nan 0.000 0.532 21 P HA -0.131 nan 4.420 nan 0.000 0.220 21 P C 1.408 178.722 177.300 0.023 0.000 1.144 21 P CA 1.234 64.349 63.100 0.026 0.000 0.800 21 P CB 0.195 31.909 31.700 0.022 0.000 0.772 22 S N -0.555 115.156 115.700 0.018 0.000 2.420 22 S HA -0.188 4.290 4.470 0.014 0.000 0.237 22 S C 1.837 176.445 174.600 0.013 0.000 1.023 22 S CA 1.177 59.386 58.200 0.015 0.000 0.991 22 S CB -1.675 61.533 63.200 0.012 0.000 0.792 22 S HN 0.160 nan 8.310 nan 0.000 0.488 23 L N 0.629 121.861 121.223 0.015 0.000 2.093 23 L HA -0.007 4.341 4.340 0.014 0.000 0.208 23 L C 1.064 177.940 176.870 0.010 0.000 1.085 23 L CA 0.763 55.608 54.840 0.009 0.000 0.755 23 L CB -0.605 41.461 42.059 0.011 0.000 0.904 23 L HN 0.225 nan 8.230 nan 0.000 0.435 24 K N 0.195 120.610 120.400 0.024 0.000 2.586 24 K HA 0.017 4.345 4.320 0.014 0.000 0.280 24 K C 1.164 177.776 176.600 0.021 0.000 0.972 24 K CA 0.743 57.049 56.287 0.032 0.000 1.040 24 K CB -0.000 32.526 32.500 0.044 0.000 0.870 24 K HN 0.321 nan 8.250 nan 0.000 0.497 25 G N 1.797 110.610 108.800 0.021 0.000 2.284 25 G HA2 -0.306 3.662 3.960 0.014 0.000 0.247 25 G HA3 -0.306 3.662 3.960 0.014 0.000 0.247 25 G C -0.144 174.761 174.900 0.009 0.000 1.012 25 G CA 0.303 45.414 45.100 0.018 0.000 0.618 25 G HN 0.529 nan 8.290 nan 0.000 0.521 26 K N 1.639 122.036 120.400 -0.006 0.000 2.132 26 K HA 0.546 4.874 4.320 0.014 0.000 0.241 26 K C -2.621 173.954 176.600 -0.041 0.000 1.000 26 K CA -1.806 54.469 56.287 -0.019 0.000 0.911 26 K CB 1.453 33.935 32.500 -0.029 0.000 1.093 26 K HN 0.057 nan 8.250 nan 0.000 0.460 27 P HA 0.094 nan 4.420 nan 0.000 0.281 27 P C -0.805 176.404 177.300 -0.152 0.000 1.286 27 P CA -0.195 62.860 63.100 -0.076 0.000 0.772 27 P CB 0.730 32.399 31.700 -0.051 0.000 0.862 28 V N 5.164 124.984 119.914 -0.155 0.000 2.513 28 V HA 0.394 4.522 4.120 0.014 0.000 0.299 28 V C 0.225 176.225 176.094 -0.158 0.000 1.035 28 V CA -0.639 61.566 62.300 -0.159 0.000 0.889 28 V CB 2.299 34.057 31.823 -0.109 0.000 0.988 28 V HN 0.268 nan 8.190 nan 0.000 0.440 29 V N 4.971 124.797 119.914 -0.146 0.000 2.488 29 V HA 0.345 4.473 4.120 0.014 0.000 0.293 29 V C -0.324 175.810 176.094 0.067 0.000 1.027 29 V CA -0.642 61.635 62.300 -0.038 0.000 0.862 29 V CB 1.846 33.674 31.823 0.007 0.000 1.008 29 V HN 0.574 nan 8.190 nan 0.000 0.428 30 V N 4.155 124.102 119.914 0.053 0.000 2.432 30 V HA 0.288 4.416 4.120 0.014 0.000 0.271 30 V C 0.380 176.499 176.094 0.043 0.000 1.046 30 V CA -0.036 62.318 62.300 0.090 0.000 0.945 30 V CB 0.878 32.772 31.823 0.118 0.000 0.992 30 V HN 1.020 nan 8.190 nan 0.000 0.471 31 C N 4.456 123.733 119.300 -0.037 0.000 2.423 31 C HA 0.740 5.208 4.460 0.014 0.000 0.378 31 C C 0.315 175.116 174.990 -0.316 0.000 1.244 31 C CA -0.692 58.138 59.018 -0.313 0.000 1.978 31 C CB 1.616 28.834 27.740 -0.872 0.000 2.252 31 C HN 0.581 nan 8.230 nan 0.000 0.526 32 V N 1.613 121.277 119.914 -0.417 0.000 2.380 32 V HA 0.233 4.361 4.120 0.014 0.000 0.268 32 V C -1.008 174.916 176.094 -0.284 0.000 1.008 32 V CA -0.093 62.076 62.300 -0.219 0.000 0.823 32 V CB -0.261 31.506 31.823 -0.093 0.000 1.053 32 V HN 0.689 nan 8.190 nan 0.000 0.446 33 F N 2.786 122.721 119.950 -0.024 0.000 2.556 33 F HA 0.118 4.664 4.527 0.032 0.000 0.344 33 F C 1.973 177.727 175.800 -0.076 0.000 1.255 33 F CA 0.210 58.171 58.000 -0.065 0.000 1.091 33 F CB 0.689 39.657 39.000 -0.053 0.000 1.325 33 F HN 0.587 nan 8.300 nan 0.000 0.627 34 S N 1.576 117.279 115.700 0.006 0.000 2.537 34 S HA -0.024 4.454 4.470 0.014 0.000 0.240 34 S C 1.847 176.429 174.600 -0.030 0.000 0.981 34 S CA 0.431 58.611 58.200 -0.033 0.000 0.948 34 S CB -0.813 62.330 63.200 -0.095 0.000 0.759 34 S HN 1.116 nan 8.310 nan 0.000 0.531 35 G N 1.381 110.172 108.800 -0.015 0.000 2.225 35 G HA2 -0.320 3.648 3.960 0.014 0.000 0.267 35 G HA3 -0.320 3.648 3.960 0.014 0.000 0.267 35 G C 0.834 175.710 174.900 -0.040 0.000 1.024 35 G CA 0.583 45.672 45.100 -0.018 0.000 0.784 35 G HN 0.553 nan 8.290 nan 0.000 0.507 36 R N -1.110 119.304 120.500 -0.143 0.000 2.127 36 R HA 0.335 4.684 4.340 0.014 0.000 0.217 36 R C 0.701 177.081 176.300 0.133 0.000 1.074 36 R CA 1.578 57.658 56.100 -0.033 0.000 0.991 36 R CB 0.089 30.358 30.300 -0.052 0.000 0.895 36 R HN 0.865 nan 8.270 nan 0.000 0.450 37 F N -1.914 118.055 119.950 0.031 0.000 2.690 37 F HA 0.254 4.787 4.527 0.010 0.000 0.311 37 F C -0.972 174.844 175.800 0.026 0.000 1.111 37 F CA -1.626 56.387 58.000 0.021 0.000 1.003 37 F CB 0.696 39.704 39.000 0.014 0.000 1.283 37 F HN -0.255 nan 8.300 nan 0.000 0.442 38 E N 2.581 122.885 120.200 0.174 0.000 3.250 38 E HA -0.000 4.358 4.350 0.014 0.000 0.244 38 E C -0.414 176.254 176.600 0.113 0.000 0.931 38 E CA 1.876 58.324 56.400 0.081 0.000 0.954 38 E CB -0.155 29.584 29.700 0.066 0.000 0.894 38 E HN 0.701 nan 8.360 nan 0.000 0.560 39 D N 1.525 121.964 120.400 0.064 0.000 3.102 39 D HA -0.149 4.499 4.640 0.014 0.000 0.210 39 D C -0.601 175.682 176.300 -0.028 0.000 1.077 39 D CA 1.196 55.264 54.000 0.113 0.000 0.969 39 D CB -1.769 39.082 40.800 0.085 0.000 1.084 39 D HN 0.439 nan 8.370 nan 0.000 0.432 40 S N -0.236 115.283 115.700 -0.302 0.000 2.584 40 S HA 0.730 5.208 4.470 0.014 0.000 0.273 40 S C 0.810 175.258 174.600 -0.253 0.000 1.311 40 S CA 0.324 58.171 58.200 -0.589 0.000 1.034 40 S CB 2.522 64.913 63.200 -1.347 0.000 0.939 40 S HN 1.093 nan 8.310 nan 0.000 0.513 41 G N 0.006 108.678 108.800 -0.214 0.000 2.357 41 G HA2 0.517 4.485 3.960 0.014 0.000 0.643 41 G HA3 0.517 4.485 3.960 0.014 0.000 0.643 41 G C -0.687 174.116 174.900 -0.161 0.000 1.358 41 G CA -0.483 44.509 45.100 -0.179 0.000 0.986 41 G HN 1.406 nan 8.290 nan 0.000 0.620 42 A N -1.035 121.697 122.820 -0.146 0.000 2.309 42 A HA 0.936 5.265 4.320 0.014 0.000 0.317 42 A C -0.008 177.498 177.584 -0.129 0.000 1.134 42 A CA -0.341 51.632 52.037 -0.107 0.000 0.866 42 A CB 1.594 20.555 19.000 -0.064 0.000 1.329 42 A HN 1.840 nan 8.150 nan 0.000 0.477 43 V N 0.689 120.558 119.914 -0.076 0.000 2.439 43 V HA 0.461 4.589 4.120 0.014 0.000 0.282 43 V C 1.210 177.285 176.094 -0.032 0.000 1.039 43 V CA 0.419 62.687 62.300 -0.053 0.000 0.913 43 V CB 0.949 32.767 31.823 -0.008 0.000 0.983 43 V HN 1.127 nan 8.190 nan 0.000 0.460 44 A N 3.738 126.551 122.820 -0.011 0.000 1.943 44 A HA 0.340 4.668 4.320 0.014 0.000 0.213 44 A C 0.997 178.558 177.584 -0.039 0.000 1.181 44 A CA 1.302 53.347 52.037 0.014 0.000 0.653 44 A CB 0.279 19.357 19.000 0.129 0.000 0.833 44 A HN 0.793 nan 8.150 nan 0.000 0.451 45 T N -3.365 111.170 114.554 -0.032 0.000 2.717 45 T HA 0.527 4.885 4.350 0.014 0.000 0.315 45 T C -1.980 172.681 174.700 -0.064 0.000 1.746 45 T CA 0.174 62.230 62.100 -0.073 0.000 1.001 45 T CB 0.969 69.756 68.868 -0.135 0.000 1.673 45 T HN 1.360 nan 8.240 nan 0.000 0.498 46 A N 2.168 124.919 122.820 -0.116 0.000 2.594 46 A HA 0.750 5.078 4.320 0.014 0.000 0.295 46 A C -0.716 176.669 177.584 -0.331 0.000 1.071 46 A CA -0.806 51.137 52.037 -0.157 0.000 0.685 46 A CB 1.238 20.174 19.000 -0.107 0.000 1.285 46 A HN 1.057 nan 8.150 nan 0.000 0.405 47 N N 0.166 118.592 118.700 -0.457 0.000 2.399 47 N HA 0.201 4.949 4.740 0.014 0.000 0.250 47 N C 0.378 175.487 175.510 -0.668 0.000 1.272 47 N CA 0.167 52.638 53.050 -0.966 0.000 0.928 47 N CB -0.130 37.808 38.487 -0.916 0.000 1.158 47 N HN 0.619 nan 8.380 nan 0.000 0.463 48 Y N -0.905 119.083 120.300 -0.520 0.000 2.207 48 Y HA -0.132 4.427 4.550 0.015 0.000 0.287 48 Y C 1.266 177.053 175.900 -0.189 0.000 1.156 48 Y CA 1.267 59.220 58.100 -0.244 0.000 1.182 48 Y CB -0.287 38.083 38.460 -0.151 0.000 0.979 48 Y HN 0.606 nan 8.280 nan 0.000 0.521 49 E N -0.065 120.109 120.200 -0.042 0.000 2.495 49 E HA 0.028 4.386 4.350 0.014 0.000 0.204 49 E C 1.141 177.764 176.600 0.038 0.000 1.163 49 E CA 0.637 57.035 56.400 -0.004 0.000 0.922 49 E CB -0.114 29.578 29.700 -0.013 0.000 0.918 49 E HN 0.502 nan 8.360 nan 0.000 0.537 50 A N -0.299 122.521 122.820 0.001 0.000 2.692 50 A HA 0.144 4.472 4.320 0.014 0.000 0.175 50 A C 1.557 179.183 177.584 0.070 0.000 1.537 50 A CA -0.342 51.753 52.037 0.096 0.000 1.134 50 A CB 0.234 19.227 19.000 -0.012 0.000 1.419 50 A HN 0.088 nan 8.150 nan 0.000 0.514 51 R N 0.854 121.329 120.500 -0.043 0.000 2.246 51 R HA 0.085 4.433 4.340 0.014 0.000 0.199 51 R C 1.152 177.412 176.300 -0.067 0.000 0.984 51 R CA 0.901 56.976 56.100 -0.041 0.000 1.015 51 R CB -0.109 30.144 30.300 -0.078 0.000 0.930 51 R HN 0.452 nan 8.270 nan 0.000 0.475 52 K N -0.363 119.910 120.400 -0.211 0.000 2.280 52 K HA -0.111 4.217 4.320 0.014 0.000 0.202 52 K C 0.487 176.770 176.600 -0.529 0.000 1.047 52 K CA 1.106 57.129 56.287 -0.441 0.000 0.942 52 K CB 0.040 32.086 32.500 -0.756 0.000 0.739 52 K HN 0.129 nan 8.250 nan 0.000 0.457 53 F N -0.099 119.857 119.950 0.010 0.000 2.730 53 F HA 0.273 4.809 4.527 0.016 0.000 0.295 53 F C 1.374 177.182 175.800 0.012 0.000 1.143 53 F CA -0.099 57.907 58.000 0.010 0.000 1.367 53 F CB 0.424 39.429 39.000 0.008 0.000 0.970 53 F HN 0.130 nan 8.300 nan 0.000 0.514 54 G N -0.333 108.524 108.800 0.096 0.000 2.234 54 G HA2 -0.296 3.672 3.960 0.014 0.000 0.260 54 G HA3 -0.296 3.672 3.960 0.014 0.000 0.260 54 G C 0.268 175.210 174.900 0.069 0.000 0.987 54 G CA 0.123 45.267 45.100 0.073 0.000 0.625 54 G HN 0.150 nan 8.290 nan 0.000 0.532 55 V N 3.270 123.242 119.914 0.096 0.000 2.377 55 V HA 0.399 4.527 4.120 0.014 0.000 0.254 55 V C 0.828 176.940 176.094 0.030 0.000 1.060 55 V CA 1.210 63.556 62.300 0.075 0.000 1.068 55 V CB -0.097 31.789 31.823 0.104 0.000 1.113 55 V HN 0.691 nan 8.190 nan 0.000 0.484 56 K N 3.693 124.103 120.400 0.016 0.000 2.433 56 K HA 0.898 5.226 4.320 0.014 0.000 0.252 56 K C -0.234 176.358 176.600 -0.013 0.000 1.015 56 K CA -0.978 55.303 56.287 -0.009 0.000 0.860 56 K CB 1.734 34.229 32.500 -0.008 0.000 1.359 56 K HN 0.359 nan 8.250 nan 0.000 0.452 57 A N 0.121 122.923 122.820 -0.029 0.000 2.587 57 A HA 0.359 4.687 4.320 0.014 0.000 0.235 57 A C 1.202 178.774 177.584 -0.020 0.000 1.044 57 A CA 1.338 53.356 52.037 -0.030 0.000 0.754 57 A CB -1.254 17.719 19.000 -0.045 0.000 0.968 57 A HN 1.221 nan 8.150 nan 0.000 0.509 58 G N 1.460 110.248 108.800 -0.020 0.000 2.611 58 G HA2 -0.215 3.754 3.960 0.014 0.000 0.208 58 G HA3 -0.215 3.754 3.960 0.014 0.000 0.208 58 G C 0.554 175.446 174.900 -0.014 0.000 1.201 58 G CA 0.066 45.156 45.100 -0.017 0.000 0.739 58 G HN 2.007 nan 8.290 nan 0.000 0.528 59 I N 1.285 121.851 120.570 -0.006 0.000 2.813 59 I HA 0.531 4.709 4.170 0.014 0.000 0.287 59 I C -2.152 173.958 176.117 -0.011 0.000 1.196 59 I CA -1.553 59.747 61.300 0.000 0.000 1.421 59 I CB 0.479 38.488 38.000 0.015 0.000 1.365 59 I HN 0.040 nan 8.210 nan 0.000 0.591 60 P HA 0.179 nan 4.420 nan 0.000 0.269 60 P C 0.590 177.869 177.300 -0.035 0.000 1.215 60 P CA -0.056 63.030 63.100 -0.023 0.000 0.780 60 P CB 0.678 32.382 31.700 0.007 0.000 0.898 61 I N 1.046 121.568 120.570 -0.080 0.000 2.676 61 I HA -0.163 4.015 4.170 0.014 0.000 0.259 61 I C 1.851 177.907 176.117 -0.102 0.000 1.194 61 I CA 0.910 62.131 61.300 -0.131 0.000 1.473 61 I CB -0.306 37.569 38.000 -0.209 0.000 1.096 61 I HN 0.156 nan 8.210 nan 0.000 0.443 62 V N 0.563 120.462 119.914 -0.026 0.000 2.453 62 V HA -0.164 3.964 4.120 0.014 0.000 0.247 62 V C 2.441 178.541 176.094 0.010 0.000 1.048 62 V CA 1.512 63.818 62.300 0.010 0.000 1.049 62 V CB -0.478 31.391 31.823 0.077 0.000 0.672 62 V HN 0.361 nan 8.190 nan 0.000 0.457 63 E N 0.437 120.647 120.200 0.017 0.000 2.208 63 E HA -0.078 4.280 4.350 0.014 0.000 0.193 63 E C 2.299 178.923 176.600 0.041 0.000 0.988 63 E CA 1.295 57.711 56.400 0.028 0.000 0.828 63 E CB -0.392 29.325 29.700 0.028 0.000 0.763 63 E HN 0.567 nan 8.360 nan 0.000 0.478 64 A N 1.545 124.391 122.820 0.043 0.000 1.929 64 A HA -0.143 4.185 4.320 0.014 0.000 0.216 64 A C 2.011 179.683 177.584 0.147 0.000 1.176 64 A CA 1.173 53.277 52.037 0.112 0.000 0.628 64 A CB -0.217 18.886 19.000 0.170 0.000 0.816 64 A HN 0.090 nan 8.150 nan 0.000 0.444 65 K N -0.101 120.335 120.400 0.059 0.000 2.283 65 K HA -0.073 4.255 4.320 0.014 0.000 0.202 65 K C 1.793 178.431 176.600 0.063 0.000 1.048 65 K CA 1.238 57.571 56.287 0.076 0.000 0.948 65 K CB -0.089 32.386 32.500 -0.042 0.000 0.742 65 K HN 0.420 nan 8.250 nan 0.000 0.458 66 K N 0.606 121.031 120.400 0.041 0.000 2.155 66 K HA 0.006 4.334 4.320 0.014 0.000 0.203 66 K C 1.990 178.602 176.600 0.021 0.000 1.052 66 K CA 0.873 57.176 56.287 0.028 0.000 0.948 66 K CB 0.089 32.603 32.500 0.023 0.000 0.728 66 K HN 0.083 nan 8.250 nan 0.000 0.448 67 I N 0.342 120.932 120.570 0.033 0.000 2.296 67 I HA -0.111 4.067 4.170 0.014 0.000 0.242 67 I C 0.805 176.900 176.117 -0.037 0.000 1.087 67 I CA 0.825 62.132 61.300 0.011 0.000 1.393 67 I CB 0.285 38.315 38.000 0.051 0.000 1.093 67 I HN -0.010 nan 8.210 nan 0.000 0.421 68 L N 2.584 123.819 121.223 0.020 0.000 2.502 68 L HA 0.249 4.597 4.340 0.014 0.000 0.247 68 L C -1.534 175.387 176.870 0.086 0.000 1.180 68 L CA -1.235 53.599 54.840 -0.011 0.000 0.956 68 L CB 0.800 42.851 42.059 -0.013 0.000 1.282 68 L HN -0.053 nan 8.230 nan 0.000 0.470 69 P HA -0.175 nan 4.420 nan 0.000 0.216 69 P C 0.474 177.843 177.300 0.115 0.000 1.150 69 P CA 1.399 64.554 63.100 0.092 0.000 0.843 69 P CB 0.294 32.016 31.700 0.036 0.000 0.787 70 N N -0.518 118.206 118.700 0.039 0.000 2.251 70 N HA 0.212 4.960 4.740 0.014 0.000 0.217 70 N C 0.642 176.128 175.510 -0.041 0.000 1.124 70 N CA -0.061 52.999 53.050 0.017 0.000 0.843 70 N CB 0.451 38.933 38.487 -0.008 0.000 1.024 70 N HN 0.136 nan 8.380 nan 0.000 0.501 71 A N 0.433 123.188 122.820 -0.109 0.000 2.296 71 A HA 0.421 4.749 4.320 0.014 0.000 0.264 71 A C 0.423 177.765 177.584 -0.402 0.000 1.097 71 A CA -0.244 51.625 52.037 -0.281 0.000 0.811 71 A CB 0.590 19.345 19.000 -0.408 0.000 1.072 71 A HN -0.002 nan 8.150 nan 0.000 0.495 72 V N 0.671 120.364 119.914 -0.369 0.000 2.432 72 V HA 0.294 4.422 4.120 0.014 0.000 0.275 72 V C -1.129 174.751 176.094 -0.358 0.000 1.043 72 V CA -0.042 62.112 62.300 -0.243 0.000 0.925 72 V CB 0.218 31.980 31.823 -0.101 0.000 0.985 72 V HN 0.630 nan 8.190 nan 0.000 0.466 73 Y N 5.272 125.622 120.300 0.082 0.000 2.334 73 Y HA 0.678 5.219 4.550 -0.014 0.000 0.336 73 Y C 0.032 176.037 175.900 0.176 0.000 0.960 73 Y CA -0.600 57.578 58.100 0.131 0.000 1.164 73 Y CB 1.305 39.881 38.460 0.193 0.000 1.155 73 Y HN 0.445 nan 8.280 nan 0.000 0.478 74 L N 5.912 127.311 121.223 0.293 0.000 2.333 74 L HA 0.684 5.032 4.340 0.014 0.000 0.269 74 L C -2.480 174.580 176.870 0.316 0.000 1.010 74 L CA -2.345 52.650 54.840 0.259 0.000 0.818 74 L CB 2.310 44.467 42.059 0.164 0.000 1.306 74 L HN 0.335 nan 8.230 nan 0.000 0.430 75 P HA 0.161 nan 4.420 nan 0.000 0.284 75 P C -0.930 176.484 177.300 0.190 0.000 1.258 75 P CA -0.747 62.551 63.100 0.330 0.000 0.824 75 P CB 1.365 33.281 31.700 0.360 0.000 1.038 76 M N 2.895 122.582 119.600 0.146 0.000 2.268 76 M HA 0.059 4.547 4.480 0.014 0.000 0.349 76 M C 0.233 176.529 176.300 -0.006 0.000 1.485 76 M CA 0.453 55.846 55.300 0.155 0.000 1.094 76 M CB -0.077 32.607 32.600 0.139 0.000 1.843 76 M HN 0.221 nan 8.290 nan 0.000 0.460 77 R N 4.154 124.506 120.500 -0.247 0.000 2.575 77 R HA 0.159 4.507 4.340 0.014 0.000 0.281 77 R C 0.809 176.472 176.300 -1.061 0.000 1.272 77 R CA -0.625 55.134 56.100 -0.569 0.000 1.417 77 R CB 0.605 30.587 30.300 -0.530 0.000 1.121 77 R HN 0.669 nan 8.270 nan 0.000 0.583 78 K N 1.874 121.954 120.400 -0.533 0.000 2.020 78 K HA -0.221 4.108 4.320 0.014 0.000 0.212 78 K C 1.132 177.544 176.600 -0.313 0.000 1.050 78 K CA 1.815 57.878 56.287 -0.374 0.000 0.929 78 K CB 0.252 32.685 32.500 -0.112 0.000 0.714 78 K HN 0.508 nan 8.250 nan 0.000 0.443 79 E N 0.075 120.143 120.200 -0.220 0.000 2.130 79 E HA -0.169 4.189 4.350 0.014 0.000 0.196 79 E C 1.985 178.494 176.600 -0.151 0.000 0.998 79 E CA 1.310 57.636 56.400 -0.122 0.000 0.806 79 E CB 0.012 29.673 29.700 -0.066 0.000 0.738 79 E HN 0.054 nan 8.360 nan 0.000 0.459 80 V N 0.602 120.331 119.914 -0.308 0.000 2.244 80 V HA -0.264 3.864 4.120 0.014 0.000 0.244 80 V C 1.998 178.025 176.094 -0.111 0.000 1.042 80 V CA 1.813 63.969 62.300 -0.240 0.000 1.006 80 V CB -0.792 30.823 31.823 -0.348 0.000 0.641 80 V HN 0.230 nan 8.190 nan 0.000 0.446 81 Y N 0.586 120.809 120.300 -0.130 0.000 2.193 81 Y HA -0.256 4.299 4.550 0.009 0.000 0.285 81 Y C 2.622 178.593 175.900 0.118 0.000 1.166 81 Y CA 1.407 59.428 58.100 -0.131 0.000 1.181 81 Y CB -1.204 37.030 38.460 -0.376 0.000 0.976 81 Y HN 0.288 nan 8.280 nan 0.000 0.520 82 Q N 0.802 120.714 119.800 0.188 0.000 2.046 82 Q HA -0.187 4.161 4.340 0.014 0.000 0.200 82 Q C 2.025 178.122 176.000 0.162 0.000 0.975 82 Q CA 1.924 57.842 55.803 0.191 0.000 0.836 82 Q CB -0.447 28.349 28.738 0.098 0.000 0.896 82 Q HN 0.574 nan 8.270 nan 0.000 0.428 83 Q N -1.087 118.772 119.800 0.099 0.000 2.291 83 Q HA -0.030 4.318 4.340 0.014 0.000 0.205 83 Q C 1.882 177.949 176.000 0.113 0.000 0.970 83 Q CA 1.056 56.909 55.803 0.083 0.000 0.876 83 Q CB 0.264 29.027 28.738 0.042 0.000 0.935 83 Q HN 0.230 nan 8.270 nan 0.000 0.455 84 V N -0.573 119.440 119.914 0.165 0.000 2.488 84 V HA -0.187 3.941 4.120 0.014 0.000 0.246 84 V C 2.144 178.385 176.094 0.244 0.000 1.046 84 V CA 1.649 64.061 62.300 0.187 0.000 1.053 84 V CB -0.266 31.682 31.823 0.209 0.000 0.679 84 V HN 0.331 nan 8.190 nan 0.000 0.458 85 S N 0.015 115.942 115.700 0.379 0.000 2.356 85 S HA -0.209 4.269 4.470 0.014 0.000 0.223 85 S C 2.269 176.985 174.600 0.194 0.000 1.032 85 S CA 2.133 60.540 58.200 0.346 0.000 1.005 85 S CB -0.309 63.118 63.200 0.379 0.000 0.867 85 S HN 0.596 nan 8.310 nan 0.000 0.449 86 S N 1.518 117.311 115.700 0.155 0.000 2.365 86 S HA -0.104 4.374 4.470 0.014 0.000 0.225 86 S C 2.017 176.662 174.600 0.075 0.000 1.039 86 S CA 1.223 59.483 58.200 0.100 0.000 1.033 86 S CB -0.417 62.831 63.200 0.080 0.000 0.887 86 S HN 0.512 nan 8.310 nan 0.000 0.447 87 R N 0.535 121.075 120.500 0.067 0.000 2.080 87 R HA -0.020 4.329 4.340 0.014 0.000 0.236 87 R C 2.287 178.602 176.300 0.025 0.000 1.137 87 R CA 1.500 57.624 56.100 0.040 0.000 0.943 87 R CB -0.630 29.689 30.300 0.031 0.000 0.846 87 R HN 0.416 nan 8.270 nan 0.000 0.431 88 I N 0.603 121.176 120.570 0.004 0.000 2.361 88 I HA -0.286 3.892 4.170 0.014 0.000 0.251 88 I C 2.323 178.459 176.117 0.032 0.000 1.133 88 I CA 0.902 62.174 61.300 -0.048 0.000 1.413 88 I CB -0.193 37.660 38.000 -0.244 0.000 1.073 88 I HN 0.186 nan 8.210 nan 0.000 0.424 89 M N 0.272 119.920 119.600 0.081 0.000 2.132 89 M HA -0.154 4.334 4.480 0.014 0.000 0.263 89 M C 2.022 178.366 176.300 0.073 0.000 1.065 89 M CA 1.593 56.949 55.300 0.092 0.000 1.122 89 M CB -1.496 31.157 32.600 0.087 0.000 1.365 89 M HN 0.267 nan 8.290 nan 0.000 0.411 90 N N 0.975 119.709 118.700 0.057 0.000 2.000 90 N HA -0.181 4.567 4.740 0.014 0.000 0.198 90 N C 1.919 177.464 175.510 0.058 0.000 1.057 90 N CA 1.180 54.258 53.050 0.047 0.000 0.858 90 N CB -0.943 37.563 38.487 0.032 0.000 1.057 90 N HN 0.327 nan 8.380 nan 0.000 0.423 91 L N 1.001 122.257 121.223 0.056 0.000 2.151 91 L HA -0.248 4.100 4.340 0.014 0.000 0.219 91 L C 2.039 179.024 176.870 0.191 0.000 1.083 91 L CA 1.301 56.191 54.840 0.085 0.000 0.782 91 L CB -0.198 41.900 42.059 0.065 0.000 0.891 91 L HN 0.197 nan 8.230 nan 0.000 0.439 92 L N -1.273 120.060 121.223 0.183 0.000 2.109 92 L HA -0.161 4.187 4.340 0.014 0.000 0.207 92 L C 2.663 179.703 176.870 0.284 0.000 1.086 92 L CA 0.833 55.836 54.840 0.272 0.000 0.760 92 L CB -0.472 41.662 42.059 0.125 0.000 0.910 92 L HN 0.199 nan 8.230 nan 0.000 0.437 93 R N 0.354 120.939 120.500 0.143 0.000 2.170 93 R HA -0.138 4.210 4.340 0.014 0.000 0.242 93 R C 0.746 177.074 176.300 0.046 0.000 1.145 93 R CA 0.823 56.978 56.100 0.092 0.000 0.984 93 R CB -0.209 30.122 30.300 0.051 0.000 0.869 93 R HN 0.284 nan 8.270 nan 0.000 0.455 94 E N -0.018 120.165 120.200 -0.028 0.000 2.651 94 E HA -0.081 4.277 4.350 0.014 0.000 0.236 94 E C -0.201 176.041 176.600 -0.595 0.000 1.422 94 E CA 0.593 56.837 56.400 -0.260 0.000 1.534 94 E CB -0.203 29.302 29.700 -0.324 0.000 1.381 94 E HN 0.478 nan 8.360 nan 0.000 0.435 95 Y N -1.846 118.462 120.300 0.014 0.000 2.580 95 Y HA 0.164 4.722 4.550 0.013 0.000 0.290 95 Y C 0.445 176.359 175.900 0.024 0.000 0.981 95 Y CA -0.257 57.854 58.100 0.017 0.000 1.120 95 Y CB 1.052 39.521 38.460 0.015 0.000 1.415 95 Y HN 0.001 nan 8.280 nan 0.000 0.588 96 S N -0.094 115.697 115.700 0.152 0.000 2.714 96 S HA 0.285 4.763 4.470 0.014 0.000 0.297 96 S C -1.301 173.349 174.600 0.082 0.000 0.993 96 S CA -0.539 57.723 58.200 0.105 0.000 0.844 96 S CB 0.499 63.769 63.200 0.116 0.000 1.043 96 S HN 0.175 nan 8.310 nan 0.000 0.457 97 E N 2.076 122.311 120.200 0.058 0.000 2.499 97 E HA 0.293 4.651 4.350 0.014 0.000 0.199 97 E C -0.352 176.279 176.600 0.051 0.000 1.016 97 E CA -0.088 56.342 56.400 0.050 0.000 0.933 97 E CB 0.418 30.137 29.700 0.033 0.000 1.050 97 E HN 0.378 nan 8.360 nan 0.000 0.462 98 K N 1.460 121.896 120.400 0.060 0.000 2.403 98 K HA 0.332 4.660 4.320 0.014 0.000 0.235 98 K C -0.680 175.967 176.600 0.078 0.000 1.142 98 K CA -0.201 56.121 56.287 0.059 0.000 1.114 98 K CB 0.490 33.023 32.500 0.054 0.000 1.777 98 K HN 0.182 nan 8.250 nan 0.000 0.424 99 I N 0.449 121.067 120.570 0.080 0.000 2.433 99 I HA 0.253 4.431 4.170 0.014 0.000 0.292 99 I C -1.017 175.161 176.117 0.101 0.000 1.001 99 I CA -0.597 60.762 61.300 0.099 0.000 1.119 99 I CB 1.533 39.586 38.000 0.088 0.000 1.289 99 I HN 0.346 nan 8.210 nan 0.000 0.438 100 E N 7.856 128.143 120.200 0.146 0.000 2.176 100 E HA 0.443 4.801 4.350 0.014 0.000 0.267 100 E C -1.420 175.288 176.600 0.181 0.000 0.893 100 E CA -0.742 55.748 56.400 0.151 0.000 0.761 100 E CB 1.677 31.471 29.700 0.157 0.000 1.133 100 E HN 0.614 nan 8.360 nan 0.000 0.409 101 I N 4.863 125.506 120.570 0.122 0.000 2.306 101 I HA 0.220 4.399 4.170 0.014 0.000 0.288 101 I C 0.939 177.119 176.117 0.104 0.000 1.036 101 I CA -0.311 61.041 61.300 0.086 0.000 1.221 101 I CB 1.353 39.382 38.000 0.049 0.000 1.385 101 I HN 0.725 nan 8.210 nan 0.000 0.472 102 A N 5.458 128.360 122.820 0.137 0.000 1.819 102 A HA -0.029 4.299 4.320 0.014 0.000 0.215 102 A C 1.355 178.975 177.584 0.059 0.000 1.226 102 A CA 1.596 53.726 52.037 0.155 0.000 0.608 102 A CB -0.329 18.818 19.000 0.246 0.000 0.877 102 A HN 0.691 nan 8.150 nan 0.000 0.452 103 S N -2.345 113.352 115.700 -0.004 0.000 2.788 103 S HA 0.522 5.000 4.470 0.014 0.000 0.291 103 S C 1.074 175.636 174.600 -0.064 0.000 1.061 103 S CA 0.095 58.282 58.200 -0.021 0.000 0.923 103 S CB 0.307 63.486 63.200 -0.035 0.000 1.339 103 S HN 0.395 nan 8.310 nan 0.000 0.591 104 I N 1.189 121.739 120.570 -0.033 0.000 2.617 104 I HA -0.031 4.147 4.170 0.014 0.000 0.256 104 I C 0.640 176.600 176.117 -0.262 0.000 1.167 104 I CA 1.553 62.857 61.300 0.007 0.000 1.469 104 I CB -0.088 38.055 38.000 0.238 0.000 1.098 104 I HN 0.815 nan 8.210 nan 0.000 0.436 105 D N 0.684 120.781 120.400 -0.505 0.000 2.593 105 D HA 0.069 4.717 4.640 0.014 0.000 0.241 105 D C -0.230 175.213 176.300 -1.428 0.000 1.257 105 D CA -0.221 53.045 54.000 -1.223 0.000 0.828 105 D CB 0.024 40.310 40.800 -0.857 0.000 1.049 105 D HN 0.599 nan 8.370 nan 0.000 0.490 106 E N -1.046 118.583 120.200 -0.952 0.000 2.375 106 E HA 0.660 5.019 4.350 0.014 0.000 0.280 106 E C -1.918 174.364 176.600 -0.530 0.000 0.972 106 E CA -1.299 54.597 56.400 -0.839 0.000 0.782 106 E CB 1.667 31.027 29.700 -0.566 0.000 1.229 106 E HN 0.065 nan 8.360 nan 0.000 0.439 107 A N 1.848 124.312 122.820 -0.593 0.000 2.572 107 A HA 0.678 5.006 4.320 0.014 0.000 0.295 107 A C -2.027 175.376 177.584 -0.303 0.000 1.072 107 A CA -0.754 51.111 52.037 -0.288 0.000 0.691 107 A CB 1.133 20.047 19.000 -0.144 0.000 1.291 107 A HN 0.520 nan 8.150 nan 0.000 0.404 108 Y N 0.450 120.807 120.300 0.096 0.000 2.377 108 Y HA 0.676 5.235 4.550 0.014 0.000 0.339 108 Y C -0.023 175.926 175.900 0.082 0.000 1.011 108 Y CA -0.481 57.709 58.100 0.151 0.000 1.093 108 Y CB 1.812 40.370 38.460 0.163 0.000 1.201 108 Y HN 0.526 nan 8.280 nan 0.000 0.455 109 L N 3.074 124.431 121.223 0.223 0.000 2.381 109 L HA 0.401 4.749 4.340 0.014 0.000 0.268 109 L C -0.930 176.027 176.870 0.146 0.000 0.997 109 L CA -0.913 54.016 54.840 0.148 0.000 0.818 109 L CB 2.106 44.220 42.059 0.092 0.000 1.310 109 L HN 0.578 nan 8.230 nan 0.000 0.416 110 D N 4.006 124.476 120.400 0.116 0.000 2.412 110 D HA 0.276 4.924 4.640 0.014 0.000 0.224 110 D C 0.050 176.402 176.300 0.086 0.000 1.093 110 D CA -0.323 53.733 54.000 0.093 0.000 0.850 110 D CB 1.216 42.057 40.800 0.067 0.000 1.046 110 D HN 0.536 nan 8.370 nan 0.000 0.507 111 I N 1.115 121.738 120.570 0.090 0.000 3.517 111 I HA 0.233 4.411 4.170 0.014 0.000 0.346 111 I C 0.564 176.727 176.117 0.076 0.000 1.510 111 I CA -0.585 60.768 61.300 0.088 0.000 1.090 111 I CB 0.514 38.571 38.000 0.095 0.000 1.506 111 I HN -0.058 nan 8.210 nan 0.000 0.477 112 S N 0.754 116.491 115.700 0.061 0.000 2.395 112 S HA -0.008 4.470 4.470 0.014 0.000 0.225 112 S C 0.957 175.583 174.600 0.043 0.000 1.027 112 S CA 0.849 59.079 58.200 0.049 0.000 0.965 112 S CB -0.101 63.120 63.200 0.036 0.000 0.812 112 S HN 0.576 nan 8.310 nan 0.000 0.482 113 D N 0.947 121.373 120.400 0.043 0.000 2.538 113 D HA 0.233 4.881 4.640 0.014 0.000 0.234 113 D C 0.299 176.625 176.300 0.044 0.000 1.191 113 D CA 0.269 54.291 54.000 0.037 0.000 0.828 113 D CB 0.516 41.335 40.800 0.032 0.000 0.981 113 D HN 0.256 nan 8.370 nan 0.000 0.490 114 K N -1.356 119.076 120.400 0.053 0.000 2.591 114 K HA 0.180 4.508 4.320 0.014 0.000 0.207 114 K C -0.022 176.616 176.600 0.064 0.000 1.711 114 K CA 0.080 56.404 56.287 0.061 0.000 1.059 114 K CB 1.850 34.400 32.500 0.083 0.000 1.449 114 K HN -0.147 nan 8.250 nan 0.000 0.605 115 V N 0.799 120.749 119.914 0.060 0.000 3.040 115 V HA 0.427 4.555 4.120 0.014 0.000 0.312 115 V C 0.144 176.261 176.094 0.039 0.000 1.115 115 V CA -0.807 61.529 62.300 0.060 0.000 0.998 115 V CB 2.354 34.225 31.823 0.081 0.000 1.042 115 V HN 0.129 nan 8.190 nan 0.000 0.433 116 R N 1.335 121.852 120.500 0.029 0.000 2.191 116 R HA 0.264 4.612 4.340 0.014 0.000 0.196 116 R C 0.100 176.382 176.300 -0.030 0.000 0.991 116 R CA 1.003 57.105 56.100 0.004 0.000 1.075 116 R CB 0.419 30.722 30.300 0.005 0.000 1.040 116 R HN 0.899 nan 8.270 nan 0.000 0.526 117 D N -2.236 118.154 120.400 -0.017 0.000 2.665 117 D HA 0.002 4.650 4.640 0.014 0.000 0.287 117 D C -0.239 176.088 176.300 0.045 0.000 1.266 117 D CA -0.668 53.285 54.000 -0.079 0.000 0.830 117 D CB 0.005 40.766 40.800 -0.066 0.000 1.356 117 D HN -0.126 nan 8.370 nan 0.000 0.437 118 Y N -0.062 120.279 120.300 0.069 0.000 2.556 118 Y HA -0.058 4.500 4.550 0.014 0.000 0.290 118 Y C 2.421 178.376 175.900 0.092 0.000 1.149 118 Y CA 0.609 58.760 58.100 0.085 0.000 1.329 118 Y CB -0.483 38.021 38.460 0.073 0.000 0.975 118 Y HN 0.279 nan 8.280 nan 0.000 0.561 119 R N 0.949 121.566 120.500 0.195 0.000 2.090 119 R HA -0.093 4.256 4.340 0.014 0.000 0.219 119 R C 1.982 178.373 176.300 0.150 0.000 1.100 119 R CA 1.337 57.513 56.100 0.126 0.000 0.991 119 R CB -0.189 30.148 30.300 0.062 0.000 0.893 119 R HN 0.496 nan 8.270 nan 0.000 0.443 120 E N -0.216 120.062 120.200 0.129 0.000 2.285 120 E HA -0.042 4.316 4.350 0.014 0.000 0.194 120 E C 1.511 178.195 176.600 0.140 0.000 0.997 120 E CA 0.736 57.205 56.400 0.116 0.000 0.845 120 E CB 0.107 29.855 29.700 0.080 0.000 0.782 120 E HN 0.326 nan 8.360 nan 0.000 0.491 121 A N 0.570 123.499 122.820 0.181 0.000 1.872 121 A HA -0.158 4.170 4.320 0.014 0.000 0.214 121 A C 1.988 179.669 177.584 0.161 0.000 1.187 121 A CA 1.120 53.263 52.037 0.178 0.000 0.614 121 A CB -1.010 18.144 19.000 0.256 0.000 0.826 121 A HN 0.529 nan 8.150 nan 0.000 0.442 122 Y N 1.288 121.635 120.300 0.079 0.000 2.181 122 Y HA -0.298 4.260 4.550 0.014 0.000 0.284 122 Y C 2.213 178.128 175.900 0.026 0.000 1.179 122 Y CA 2.290 60.416 58.100 0.042 0.000 1.179 122 Y CB -0.390 38.095 38.460 0.043 0.000 0.973 122 Y HN 0.467 nan 8.280 nan 0.000 0.519 123 N N -0.637 118.186 118.700 0.204 0.000 2.171 123 N HA -0.168 4.580 4.740 0.014 0.000 0.184 123 N C 1.673 177.204 175.510 0.033 0.000 1.021 123 N CA 0.853 53.975 53.050 0.119 0.000 0.854 123 N CB -0.226 38.338 38.487 0.130 0.000 0.994 123 N HN 0.251 nan 8.380 nan 0.000 0.426 124 L N 1.405 122.652 121.223 0.040 0.000 2.079 124 L HA -0.042 4.306 4.340 0.014 0.000 0.210 124 L C 2.038 178.847 176.870 -0.101 0.000 1.081 124 L CA 1.530 56.374 54.840 0.007 0.000 0.752 124 L CB -1.076 41.005 42.059 0.036 0.000 0.896 124 L HN 0.080 nan 8.230 nan 0.000 0.433 125 G N -0.320 108.409 108.800 -0.118 0.000 2.552 125 G HA2 -0.266 3.702 3.960 0.014 0.000 0.216 125 G HA3 -0.266 3.702 3.960 0.014 0.000 0.216 125 G C 1.567 176.336 174.900 -0.218 0.000 1.240 125 G CA 1.046 46.025 45.100 -0.203 0.000 0.796 125 G HN 0.417 nan 8.290 nan 0.000 0.568 126 L N 0.341 121.422 121.223 -0.237 0.000 2.089 126 L HA -0.177 4.171 4.340 0.014 0.000 0.213 126 L C 2.877 179.689 176.870 -0.097 0.000 1.079 126 L CA 1.614 56.352 54.840 -0.169 0.000 0.758 126 L CB -0.470 41.522 42.059 -0.112 0.000 0.891 126 L HN 0.298 nan 8.230 nan 0.000 0.433 127 E N 0.999 121.158 120.200 -0.067 0.000 2.058 127 E HA -0.227 4.131 4.350 0.014 0.000 0.194 127 E C 2.194 178.763 176.600 -0.052 0.000 0.997 127 E CA 1.620 58.009 56.400 -0.018 0.000 0.801 127 E CB -0.110 29.617 29.700 0.046 0.000 0.746 127 E HN 0.529 nan 8.360 nan 0.000 0.450 128 I N 0.899 121.356 120.570 -0.188 0.000 2.142 128 I HA -0.308 3.870 4.170 0.014 0.000 0.240 128 I C 2.589 178.613 176.117 -0.155 0.000 1.078 128 I CA 1.289 62.419 61.300 -0.283 0.000 1.343 128 I CB -0.359 37.333 38.000 -0.514 0.000 1.046 128 I HN 0.039 nan 8.210 nan 0.000 0.405 129 K N 0.672 120.982 120.400 -0.150 0.000 2.059 129 K HA -0.253 4.075 4.320 0.014 0.000 0.212 129 K C 1.995 178.548 176.600 -0.079 0.000 1.050 129 K CA 1.791 58.008 56.287 -0.116 0.000 0.927 129 K CB -0.497 31.936 32.500 -0.112 0.000 0.714 129 K HN 0.372 nan 8.250 nan 0.000 0.447 130 N N 1.093 119.759 118.700 -0.056 0.000 2.043 130 N HA -0.171 4.577 4.740 0.014 0.000 0.193 130 N C 1.752 177.254 175.510 -0.014 0.000 1.037 130 N CA 1.234 54.267 53.050 -0.027 0.000 0.851 130 N CB -0.073 38.408 38.487 -0.009 0.000 1.027 130 N HN 0.020 nan 8.380 nan 0.000 0.422 131 K N 1.166 121.570 120.400 0.007 0.000 2.360 131 K HA 0.029 4.357 4.320 0.014 0.000 0.201 131 K C 1.671 178.272 176.600 0.001 0.000 1.046 131 K CA 0.717 57.028 56.287 0.039 0.000 0.940 131 K CB -0.052 32.531 32.500 0.138 0.000 0.748 131 K HN 0.318 nan 8.250 nan 0.000 0.465 132 I N -1.222 119.323 120.570 -0.043 0.000 3.339 132 I HA -0.047 4.131 4.170 0.014 0.000 0.285 132 I C 1.431 177.499 176.117 -0.081 0.000 1.201 132 I CA -0.007 61.243 61.300 -0.084 0.000 1.434 132 I CB 0.038 37.947 38.000 -0.152 0.000 1.152 132 I HN 0.006 nan 8.210 nan 0.000 0.443 133 L N 1.021 122.205 121.223 -0.064 0.000 2.291 133 L HA -0.048 4.300 4.340 0.014 0.000 0.214 133 L C 2.145 178.996 176.870 -0.031 0.000 1.120 133 L CA 1.764 56.574 54.840 -0.050 0.000 0.799 133 L CB -0.573 41.462 42.059 -0.040 0.000 0.925 133 L HN 0.206 nan 8.230 nan 0.000 0.446 134 E N -1.149 119.036 120.200 -0.024 0.000 2.079 134 E HA -0.095 4.263 4.350 0.014 0.000 0.191 134 E C 1.780 178.372 176.600 -0.013 0.000 0.961 134 E CA 0.115 56.507 56.400 -0.012 0.000 0.823 134 E CB 0.274 29.972 29.700 -0.004 0.000 0.789 134 E HN 0.220 nan 8.360 nan 0.000 0.459 135 K N 0.727 121.118 120.400 -0.014 0.000 2.002 135 K HA -0.099 4.229 4.320 0.014 0.000 0.209 135 K C 1.879 178.466 176.600 -0.021 0.000 1.048 135 K CA 1.220 57.499 56.287 -0.013 0.000 0.930 135 K CB -0.020 32.474 32.500 -0.010 0.000 0.714 135 K HN 0.103 nan 8.250 nan 0.000 0.438 136 E N -0.018 120.158 120.200 -0.039 0.000 2.447 136 E HA 0.049 4.408 4.350 0.014 0.000 0.204 136 E C -0.095 176.481 176.600 -0.039 0.000 0.977 136 E CA 0.054 56.428 56.400 -0.043 0.000 0.950 136 E CB 0.584 30.240 29.700 -0.074 0.000 0.975 136 E HN 0.102 nan 8.360 nan 0.000 0.496 137 K N 0.159 120.533 120.400 -0.042 0.000 3.379 137 K HA -0.137 4.191 4.320 0.014 0.000 0.300 137 K C -0.215 176.358 176.600 -0.044 0.000 1.302 137 K CA 0.388 56.657 56.287 -0.031 0.000 0.877 137 K CB -1.612 30.881 32.500 -0.012 0.000 1.343 137 K HN 0.106 nan 8.250 nan 0.000 0.488 138 I N 2.009 122.530 120.570 -0.082 0.000 2.378 138 I HA 0.148 4.326 4.170 0.014 0.000 0.291 138 I C 1.179 177.220 176.117 -0.126 0.000 0.992 138 I CA -0.354 60.882 61.300 -0.108 0.000 1.154 138 I CB 1.543 39.454 38.000 -0.148 0.000 1.315 138 I HN 0.121 nan 8.210 nan 0.000 0.448 139 T N 4.439 118.930 114.554 -0.105 0.000 2.909 139 T HA 0.683 5.041 4.350 0.014 0.000 0.289 139 T C -0.048 174.601 174.700 -0.085 0.000 1.005 139 T CA -0.528 61.522 62.100 -0.084 0.000 1.084 139 T CB 1.714 70.556 68.868 -0.044 0.000 0.975 139 T HN 0.521 nan 8.240 nan 0.000 0.509 140 V N -0.189 119.687 119.914 -0.064 0.000 3.160 140 V HA 0.856 4.984 4.120 0.014 0.000 0.310 140 V C -0.412 175.654 176.094 -0.047 0.000 1.181 140 V CA -0.829 61.455 62.300 -0.027 0.000 1.047 140 V CB 1.811 33.641 31.823 0.013 0.000 1.068 140 V HN 1.041 nan 8.190 nan 0.000 0.441 141 T N 1.462 115.982 114.554 -0.057 0.000 2.925 141 T HA 0.771 5.129 4.350 0.014 0.000 0.285 141 T C -0.849 173.785 174.700 -0.109 0.000 1.021 141 T CA -0.370 61.694 62.100 -0.060 0.000 1.042 141 T CB 1.592 70.449 68.868 -0.018 0.000 1.037 141 T HN 0.838 nan 8.240 nan 0.000 0.481 142 V N 1.471 121.331 119.914 -0.090 0.000 2.577 142 V HA 0.765 4.893 4.120 0.014 0.000 0.303 142 V C 0.323 176.401 176.094 -0.025 0.000 1.042 142 V CA -0.710 61.530 62.300 -0.100 0.000 0.872 142 V CB 1.968 33.706 31.823 -0.142 0.000 0.998 142 V HN 1.035 nan 8.190 nan 0.000 0.423 143 G N 4.053 112.886 108.800 0.056 0.000 2.453 143 G HA2 0.861 4.830 3.960 0.014 0.000 0.323 143 G HA3 0.861 4.830 3.960 0.014 0.000 0.323 143 G C -1.322 173.639 174.900 0.100 0.000 1.198 143 G CA -0.572 44.591 45.100 0.105 0.000 0.959 143 G HN 0.579 nan 8.290 nan 0.000 0.482 144 I N 0.291 120.896 120.570 0.059 0.000 2.722 144 I HA 0.687 4.865 4.170 0.014 0.000 0.295 144 I C -0.035 176.079 176.117 -0.005 0.000 1.161 144 I CA -0.522 60.807 61.300 0.048 0.000 1.032 144 I CB 2.495 40.506 38.000 0.018 0.000 1.244 144 I HN 0.675 nan 8.210 nan 0.000 0.421 145 S N 2.622 118.360 115.700 0.064 0.000 2.655 145 S HA 0.292 4.770 4.470 0.014 0.000 0.273 145 S C -0.016 174.688 174.600 0.172 0.000 1.177 145 S CA -0.623 57.616 58.200 0.064 0.000 0.918 145 S CB 1.025 64.292 63.200 0.112 0.000 1.217 145 S HN 0.632 nan 8.310 nan 0.000 0.492 146 K N 0.513 121.010 120.400 0.160 0.000 2.007 146 K HA 0.028 4.356 4.320 0.014 0.000 0.206 146 K C 0.390 177.024 176.600 0.057 0.000 1.047 146 K CA 1.455 57.765 56.287 0.039 0.000 0.937 146 K CB -0.453 32.060 32.500 0.023 0.000 0.718 146 K HN 0.636 nan 8.250 nan 0.000 0.438 147 N N 0.056 118.882 118.700 0.209 0.000 2.457 147 N HA 0.145 4.893 4.740 0.014 0.000 0.290 147 N C 0.061 175.713 175.510 0.237 0.000 1.232 147 N CA -0.796 52.390 53.050 0.227 0.000 0.852 147 N CB 0.882 39.615 38.487 0.411 0.000 1.313 147 N HN -0.237 nan 8.380 nan 0.000 0.522 148 K N -0.322 120.195 120.400 0.195 0.000 2.032 148 K HA -0.101 4.227 4.320 0.014 0.000 0.209 148 K C 1.512 178.135 176.600 0.039 0.000 1.048 148 K CA 1.428 57.765 56.287 0.084 0.000 0.927 148 K CB -0.547 31.770 32.500 -0.305 0.000 0.712 148 K HN 0.292 nan 8.250 nan 0.000 0.441 149 V N 1.295 121.149 119.914 -0.099 0.000 2.233 149 V HA -0.302 3.826 4.120 0.014 0.000 0.252 149 V C 2.122 178.017 176.094 -0.332 0.000 1.063 149 V CA 2.095 64.174 62.300 -0.367 0.000 1.032 149 V CB -0.602 30.756 31.823 -0.775 0.000 0.645 149 V HN 0.211 nan 8.190 nan 0.000 0.446 150 F N 0.160 120.084 119.950 -0.042 0.000 2.186 150 F HA -0.102 4.433 4.527 0.014 0.000 0.299 150 F C 2.417 178.208 175.800 -0.016 0.000 1.090 150 F CA 1.161 59.144 58.000 -0.029 0.000 1.307 150 F CB -0.738 38.261 39.000 -0.001 0.000 1.019 150 F HN 0.109 nan 8.300 nan 0.000 0.489 151 A N 0.215 123.146 122.820 0.185 0.000 1.883 151 A HA -0.282 4.046 4.320 0.014 0.000 0.217 151 A C 2.220 179.836 177.584 0.054 0.000 1.186 151 A CA 2.107 54.240 52.037 0.159 0.000 0.624 151 A CB -0.806 18.340 19.000 0.243 0.000 0.822 151 A HN 0.355 nan 8.150 nan 0.000 0.444 152 K N -0.380 119.910 120.400 -0.183 0.000 2.057 152 K HA -0.082 4.246 4.320 0.014 0.000 0.207 152 K C 1.838 178.319 176.600 -0.198 0.000 1.049 152 K CA 1.577 57.523 56.287 -0.569 0.000 0.931 152 K CB -0.315 31.715 32.500 -0.784 0.000 0.714 152 K HN 0.517 nan 8.250 nan 0.000 0.440 153 I N 1.036 121.537 120.570 -0.114 0.000 2.335 153 I HA -0.262 3.916 4.170 0.014 0.000 0.251 153 I C 2.407 178.541 176.117 0.029 0.000 1.129 153 I CA 1.008 62.286 61.300 -0.037 0.000 1.402 153 I CB -0.405 37.593 38.000 -0.005 0.000 1.069 153 I HN 0.285 nan 8.210 nan 0.000 0.424 154 A N 0.869 123.724 122.820 0.059 0.000 1.902 154 A HA -0.154 4.175 4.320 0.014 0.000 0.217 154 A C 2.536 180.165 177.584 0.074 0.000 1.181 154 A CA 1.822 53.900 52.037 0.069 0.000 0.623 154 A CB -0.669 18.375 19.000 0.074 0.000 0.818 154 A HN 0.430 nan 8.150 nan 0.000 0.443 155 A N -0.415 122.477 122.820 0.119 0.000 2.014 155 A HA -0.097 4.231 4.320 0.014 0.000 0.218 155 A C 1.661 179.305 177.584 0.099 0.000 1.163 155 A CA 1.623 53.748 52.037 0.147 0.000 0.652 155 A CB -0.426 18.777 19.000 0.338 0.000 0.808 155 A HN 0.441 nan 8.150 nan 0.000 0.449 156 D N -0.306 120.136 120.400 0.071 0.000 2.178 156 D HA -0.096 4.553 4.640 0.014 0.000 0.202 156 D C 1.929 178.251 176.300 0.038 0.000 0.974 156 D CA 1.244 55.273 54.000 0.048 0.000 0.841 156 D CB -0.231 40.582 40.800 0.020 0.000 0.953 156 D HN 0.512 nan 8.370 nan 0.000 0.478 157 M N -0.055 119.566 119.600 0.034 0.000 2.334 157 M HA 0.053 4.541 4.480 0.014 0.000 0.266 157 M C 1.996 178.307 176.300 0.018 0.000 1.082 157 M CA 0.769 56.083 55.300 0.024 0.000 1.141 157 M CB 0.164 32.778 32.600 0.024 0.000 1.380 157 M HN -0.093 nan 8.290 nan 0.000 0.440 158 A N 0.236 123.071 122.820 0.025 0.000 2.238 158 A HA 0.072 4.401 4.320 0.014 0.000 0.208 158 A C 0.686 178.272 177.584 0.004 0.000 1.177 158 A CA 0.170 52.215 52.037 0.014 0.000 0.804 158 A CB -0.314 18.695 19.000 0.016 0.000 0.823 158 A HN 0.284 nan 8.150 nan 0.000 0.482 159 K N 1.438 121.848 120.400 0.016 0.000 2.401 159 K HA 0.262 4.590 4.320 0.014 0.000 0.278 159 K C -2.267 174.304 176.600 -0.048 0.000 1.018 159 K CA -1.052 55.247 56.287 0.020 0.000 0.981 159 K CB 0.521 33.065 32.500 0.074 0.000 0.933 159 K HN 0.310 nan 8.250 nan 0.000 0.477 160 P HA 0.128 nan 4.420 nan 0.000 0.288 160 P C -0.571 176.713 177.300 -0.027 0.000 1.297 160 P CA -0.511 62.568 63.100 -0.036 0.000 0.864 160 P CB 0.626 32.236 31.700 -0.150 0.000 1.237 161 N N -1.508 117.198 118.700 0.010 0.000 2.666 161 N HA -0.142 4.606 4.740 0.014 0.000 0.248 161 N C 0.285 175.778 175.510 -0.028 0.000 1.118 161 N CA 1.248 54.292 53.050 -0.011 0.000 0.722 161 N CB -1.187 37.298 38.487 -0.003 0.000 1.050 161 N HN 0.732 nan 8.380 nan 0.000 0.550 162 G N -0.155 108.628 108.800 -0.028 0.000 2.613 162 G HA2 0.746 4.714 3.960 0.014 0.000 0.303 162 G HA3 0.746 4.714 3.960 0.014 0.000 0.303 162 G C -0.459 174.408 174.900 -0.055 0.000 1.312 162 G CA -0.433 44.648 45.100 -0.032 0.000 1.036 162 G HN 0.335 nan 8.290 nan 0.000 0.513 163 I N -0.846 119.689 120.570 -0.058 0.000 2.743 163 I HA 0.636 4.814 4.170 0.014 0.000 0.292 163 I C -1.533 174.568 176.117 -0.027 0.000 1.343 163 I CA -0.903 60.332 61.300 -0.108 0.000 1.038 163 I CB 2.164 40.000 38.000 -0.274 0.000 1.311 163 I HN 0.607 nan 8.210 nan 0.000 0.426 164 K N 6.660 127.061 120.400 0.001 0.000 2.570 164 K HA 0.557 4.886 4.320 0.014 0.000 0.256 164 K C -2.302 174.324 176.600 0.042 0.000 0.939 164 K CA -0.604 55.722 56.287 0.065 0.000 0.833 164 K CB 2.178 34.705 32.500 0.044 0.000 1.318 164 K HN 0.396 nan 8.250 nan 0.000 0.433 165 V N 5.007 124.953 119.914 0.054 0.000 2.617 165 V HA 0.490 4.618 4.120 0.014 0.000 0.298 165 V C 0.020 176.029 176.094 -0.141 0.000 1.048 165 V CA -0.681 61.572 62.300 -0.078 0.000 0.964 165 V CB 1.500 33.255 31.823 -0.114 0.000 1.004 165 V HN 0.692 nan 8.190 nan 0.000 0.466 166 I N 3.620 124.048 120.570 -0.236 0.000 2.466 166 I HA 0.292 4.470 4.170 0.014 0.000 0.279 166 I C -0.554 175.377 176.117 -0.309 0.000 1.033 166 I CA -0.495 60.693 61.300 -0.187 0.000 1.123 166 I CB 1.405 39.360 38.000 -0.076 0.000 1.237 166 I HN 0.835 nan 8.210 nan 0.000 0.460 167 D N 2.423 122.675 120.400 -0.246 0.000 2.312 167 D HA 0.179 4.827 4.640 0.014 0.000 0.248 167 D C 0.594 176.914 176.300 0.033 0.000 1.086 167 D CA -0.511 53.460 54.000 -0.049 0.000 0.948 167 D CB 1.076 41.942 40.800 0.110 0.000 1.162 167 D HN 0.307 nan 8.370 nan 0.000 0.446 168 D N -0.291 120.198 120.400 0.148 0.000 2.244 168 D HA -0.288 4.360 4.640 0.014 0.000 0.197 168 D C 1.449 177.737 176.300 -0.020 0.000 1.006 168 D CA 1.608 55.636 54.000 0.046 0.000 0.888 168 D CB -0.059 40.778 40.800 0.062 0.000 0.912 168 D HN 0.748 nan 8.370 nan 0.000 0.452 169 E N 0.055 120.251 120.200 -0.005 0.000 2.152 169 E HA -0.213 4.145 4.350 0.014 0.000 0.192 169 E C 1.793 178.364 176.600 -0.048 0.000 0.983 169 E CA 0.798 57.184 56.400 -0.023 0.000 0.818 169 E CB 0.139 29.833 29.700 -0.010 0.000 0.758 169 E HN 0.105 nan 8.360 nan 0.000 0.467 170 E N 0.351 120.514 120.200 -0.062 0.000 2.028 170 E HA -0.145 4.213 4.350 0.014 0.000 0.191 170 E C 2.020 178.537 176.600 -0.139 0.000 0.988 170 E CA 1.502 57.853 56.400 -0.082 0.000 0.799 170 E CB -0.388 29.262 29.700 -0.083 0.000 0.755 170 E HN 0.138 nan 8.360 nan 0.000 0.447 171 V N 1.827 121.592 119.914 -0.248 0.000 2.218 171 V HA -0.412 3.716 4.120 0.014 0.000 0.251 171 V C 2.366 178.313 176.094 -0.245 0.000 1.057 171 V CA 2.608 64.625 62.300 -0.472 0.000 1.022 171 V CB -0.799 30.672 31.823 -0.586 0.000 0.645 171 V HN 0.293 nan 8.190 nan 0.000 0.451 172 K N -0.097 120.212 120.400 -0.151 0.000 2.071 172 K HA -0.295 4.033 4.320 0.014 0.000 0.217 172 K C 2.189 178.762 176.600 -0.045 0.000 1.054 172 K CA 2.252 58.495 56.287 -0.074 0.000 0.937 172 K CB -0.722 31.748 32.500 -0.050 0.000 0.719 172 K HN 0.450 nan 8.250 nan 0.000 0.454 173 R N 0.920 121.394 120.500 -0.043 0.000 2.115 173 R HA -0.004 4.344 4.340 0.014 0.000 0.230 173 R C 2.517 178.814 176.300 -0.005 0.000 1.111 173 R CA 0.651 56.739 56.100 -0.020 0.000 0.976 173 R CB -0.074 30.215 30.300 -0.019 0.000 0.870 173 R HN 0.150 nan 8.270 nan 0.000 0.445 174 L N 0.387 121.606 121.223 -0.006 0.000 2.027 174 L HA -0.140 4.208 4.340 0.014 0.000 0.206 174 L C 2.334 179.246 176.870 0.071 0.000 1.074 174 L CA 1.123 55.989 54.840 0.044 0.000 0.745 174 L CB -0.369 41.744 42.059 0.091 0.000 0.898 174 L HN 0.202 nan 8.230 nan 0.000 0.433 175 I N -0.399 120.216 120.570 0.074 0.000 2.479 175 I HA -0.347 3.831 4.170 0.014 0.000 0.258 175 I C 2.616 178.761 176.117 0.046 0.000 1.165 175 I CA 1.362 62.715 61.300 0.089 0.000 1.422 175 I CB -0.331 37.711 38.000 0.069 0.000 1.087 175 I HN 0.303 nan 8.210 nan 0.000 0.441 176 R N -0.371 120.146 120.500 0.029 0.000 2.287 176 R HA 0.029 4.377 4.340 0.014 0.000 0.197 176 R C 1.891 178.201 176.300 0.016 0.000 0.900 176 R CA 0.214 56.325 56.100 0.018 0.000 1.052 176 R CB 0.496 30.801 30.300 0.009 0.000 1.117 176 R HN 0.129 nan 8.270 nan 0.000 0.568 177 E N 0.476 120.687 120.200 0.019 0.000 2.206 177 E HA 0.007 4.365 4.350 0.014 0.000 0.195 177 E C 0.175 176.787 176.600 0.019 0.000 0.935 177 E CA -0.092 56.317 56.400 0.015 0.000 0.875 177 E CB -0.096 29.610 29.700 0.011 0.000 0.841 177 E HN 0.074 nan 8.360 nan 0.000 0.477 178 L N 3.277 124.518 121.223 0.030 0.000 2.593 178 L HA -0.049 4.300 4.340 0.014 0.000 0.287 178 L C -0.052 176.828 176.870 0.016 0.000 1.243 178 L CA 0.160 55.017 54.840 0.030 0.000 0.890 178 L CB 0.260 42.351 42.059 0.053 0.000 1.134 178 L HN -0.147 nan 8.230 nan 0.000 0.502 179 D N 3.668 124.073 120.400 0.009 0.000 2.343 179 D HA -0.009 4.639 4.640 0.014 0.000 0.255 179 D C 1.230 177.528 176.300 -0.004 0.000 1.187 179 D CA -0.024 53.977 54.000 0.002 0.000 0.875 179 D CB 0.564 41.364 40.800 0.001 0.000 1.136 179 D HN 0.620 nan 8.370 nan 0.000 0.469 180 I N 4.337 124.904 120.570 -0.005 0.000 2.381 180 I HA -0.281 3.897 4.170 0.014 0.000 0.255 180 I C 1.895 178.004 176.117 -0.013 0.000 1.140 180 I CA 1.939 63.232 61.300 -0.011 0.000 1.404 180 I CB -0.174 37.822 38.000 -0.006 0.000 1.075 180 I HN 0.593 nan 8.210 nan 0.000 0.433 181 A N -0.959 121.855 122.820 -0.010 0.000 2.066 181 A HA -0.126 4.202 4.320 0.014 0.000 0.218 181 A C 1.793 179.367 177.584 -0.017 0.000 1.157 181 A CA 1.504 53.533 52.037 -0.012 0.000 0.670 181 A CB -0.511 18.483 19.000 -0.009 0.000 0.804 181 A HN 0.465 nan 8.150 nan 0.000 0.453 182 D N -0.241 120.148 120.400 -0.018 0.000 2.328 182 D HA 0.141 4.789 4.640 0.014 0.000 0.226 182 D C -0.195 176.078 176.300 -0.044 0.000 1.066 182 D CA 0.277 54.263 54.000 -0.024 0.000 0.861 182 D CB 0.363 41.155 40.800 -0.014 0.000 0.912 182 D HN 0.137 nan 8.370 nan 0.000 0.521 183 V N 2.511 122.394 119.914 -0.050 0.000 2.432 183 V HA 0.174 4.302 4.120 0.014 0.000 0.275 183 V C -2.003 174.061 176.094 -0.051 0.000 1.043 183 V CA -1.678 60.573 62.300 -0.082 0.000 0.925 183 V CB 1.445 33.214 31.823 -0.090 0.000 0.985 183 V HN -0.116 nan 8.190 nan 0.000 0.466 184 P HA 0.150 nan 4.420 nan 0.000 0.265 184 P C 0.878 178.155 177.300 -0.039 0.000 1.187 184 P CA 1.337 64.398 63.100 -0.065 0.000 0.766 184 P CB 0.448 32.086 31.700 -0.103 0.000 0.820 185 G N 2.205 110.954 108.800 -0.086 0.000 2.143 185 G HA2 -0.191 3.777 3.960 0.014 0.000 0.248 185 G HA3 -0.191 3.777 3.960 0.014 0.000 0.248 185 G C 0.048 174.897 174.900 -0.086 0.000 0.991 185 G CA -0.407 44.609 45.100 -0.140 0.000 0.689 185 G HN 0.490 nan 8.290 nan 0.000 0.522 186 I N 1.689 122.235 120.570 -0.040 0.000 2.750 186 I HA 0.390 4.568 4.170 0.014 0.000 0.279 186 I C 1.338 177.439 176.117 -0.026 0.000 1.206 186 I CA -0.499 60.788 61.300 -0.021 0.000 1.101 186 I CB -0.023 37.979 38.000 0.004 0.000 1.431 186 I HN 0.145 nan 8.210 nan 0.000 0.551 187 G N 3.029 111.810 108.800 -0.033 0.000 2.447 187 G HA2 0.016 3.984 3.960 0.014 0.000 0.269 187 G HA3 0.016 3.984 3.960 0.014 0.000 0.269 187 G C 0.928 175.815 174.900 -0.022 0.000 1.455 187 G CA -0.086 44.997 45.100 -0.028 0.000 1.061 187 G HN 0.430 nan 8.290 nan 0.000 0.545 188 N N -0.586 118.102 118.700 -0.020 0.000 2.062 188 N HA -0.072 4.676 4.740 0.014 0.000 0.191 188 N C 2.418 177.918 175.510 -0.016 0.000 1.042 188 N CA 0.862 53.903 53.050 -0.016 0.000 0.845 188 N CB -0.274 38.205 38.487 -0.014 0.000 1.024 188 N HN 0.429 nan 8.380 nan 0.000 0.424 189 I N 0.967 121.526 120.570 -0.019 0.000 2.381 189 I HA -0.272 3.907 4.170 0.014 0.000 0.255 189 I C 1.752 177.858 176.117 -0.019 0.000 1.140 189 I CA 1.074 62.362 61.300 -0.019 0.000 1.404 189 I CB -0.247 37.740 38.000 -0.022 0.000 1.075 189 I HN 0.157 nan 8.210 nan 0.000 0.433 190 T N -0.009 114.534 114.554 -0.020 0.000 2.939 190 T HA 0.100 4.459 4.350 0.014 0.000 0.254 190 T C 2.076 176.768 174.700 -0.013 0.000 1.041 190 T CA 0.926 63.016 62.100 -0.017 0.000 1.142 190 T CB -0.062 68.795 68.868 -0.018 0.000 0.874 190 T HN 0.423 nan 8.240 nan 0.000 0.452 191 A N 1.678 124.491 122.820 -0.012 0.000 1.908 191 A HA -0.169 4.159 4.320 0.014 0.000 0.218 191 A C 2.150 179.728 177.584 -0.009 0.000 1.181 191 A CA 2.076 54.108 52.037 -0.009 0.000 0.627 191 A CB -0.646 18.349 19.000 -0.009 0.000 0.818 191 A HN 0.606 nan 8.150 nan 0.000 0.445 192 E N -0.018 120.176 120.200 -0.011 0.000 2.085 192 E HA -0.208 4.150 4.350 0.014 0.000 0.194 192 E C 1.798 178.391 176.600 -0.011 0.000 0.994 192 E CA 1.474 57.868 56.400 -0.010 0.000 0.801 192 E CB -0.111 29.582 29.700 -0.011 0.000 0.743 192 E HN 0.601 nan 8.360 nan 0.000 0.453 193 K N -0.064 120.328 120.400 -0.013 0.000 2.439 193 K HA -0.045 4.283 4.320 0.014 0.000 0.197 193 K C 1.973 178.565 176.600 -0.014 0.000 1.041 193 K CA 0.442 56.720 56.287 -0.016 0.000 0.970 193 K CB 0.147 32.635 32.500 -0.019 0.000 0.773 193 K HN 0.270 nan 8.250 nan 0.000 0.479 194 L N 0.466 121.683 121.223 -0.011 0.000 2.202 194 L HA -0.063 4.285 4.340 0.014 0.000 0.205 194 L C 2.103 178.969 176.870 -0.007 0.000 1.083 194 L CA 0.480 55.315 54.840 -0.009 0.000 0.790 194 L CB -0.163 41.893 42.059 -0.005 0.000 0.942 194 L HN 0.001 nan 8.230 nan 0.000 0.452 195 K N 0.661 121.057 120.400 -0.007 0.000 2.020 195 K HA -0.187 4.141 4.320 0.014 0.000 0.212 195 K C 2.001 178.597 176.600 -0.006 0.000 1.050 195 K CA 1.295 57.579 56.287 -0.006 0.000 0.929 195 K CB -0.385 32.111 32.500 -0.006 0.000 0.714 195 K HN 0.193 nan 8.250 nan 0.000 0.443 196 K N 1.265 121.660 120.400 -0.008 0.000 1.980 196 K HA -0.133 4.195 4.320 0.014 0.000 0.223 196 K C 2.294 178.889 176.600 -0.009 0.000 1.052 196 K CA 1.287 57.569 56.287 -0.009 0.000 0.974 196 K CB -1.168 31.325 32.500 -0.011 0.000 0.734 196 K HN 0.196 nan 8.250 nan 0.000 0.447 197 L N 0.575 121.792 121.223 -0.011 0.000 2.661 197 L HA -0.131 4.217 4.340 0.014 0.000 0.236 197 L C 1.067 177.933 176.870 -0.006 0.000 1.176 197 L CA 0.933 55.766 54.840 -0.011 0.000 0.836 197 L CB -1.047 41.004 42.059 -0.014 0.000 0.960 197 L HN 0.619 nan 8.230 nan 0.000 0.455 198 G N 0.732 109.529 108.800 -0.005 0.000 2.176 198 G HA2 -0.294 3.674 3.960 0.014 0.000 0.252 198 G HA3 -0.294 3.674 3.960 0.014 0.000 0.252 198 G C 0.092 174.992 174.900 -0.000 0.000 1.024 198 G CA -0.107 44.992 45.100 -0.002 0.000 0.755 198 G HN 0.376 nan 8.290 nan 0.000 0.507 199 I N 0.678 121.248 120.570 -0.001 0.000 2.337 199 I HA 0.244 4.422 4.170 0.014 0.000 0.285 199 I C 0.790 176.908 176.117 0.001 0.000 1.041 199 I CA -0.833 60.468 61.300 0.001 0.000 1.199 199 I CB 0.912 38.913 38.000 0.002 0.000 1.370 199 I HN -0.023 nan 8.210 nan 0.000 0.470 200 N N 4.244 122.945 118.700 0.002 0.000 2.409 200 N HA 0.091 4.839 4.740 0.014 0.000 0.174 200 N C 0.291 175.802 175.510 0.002 0.000 1.037 200 N CA 0.666 53.716 53.050 0.001 0.000 0.898 200 N CB 0.536 39.024 38.487 0.001 0.000 1.010 200 N HN 0.450 nan 8.380 nan 0.000 0.445 201 K N 0.330 120.732 120.400 0.004 0.000 2.350 201 K HA 0.265 4.593 4.320 0.014 0.000 0.241 201 K C 1.075 177.678 176.600 0.005 0.000 0.994 201 K CA -0.688 55.602 56.287 0.006 0.000 0.839 201 K CB 1.421 33.927 32.500 0.009 0.000 1.244 201 K HN -0.182 nan 8.250 nan 0.000 0.443 202 L N 1.162 122.388 121.223 0.006 0.000 2.079 202 L HA -0.174 4.174 4.340 0.014 0.000 0.210 202 L C 2.090 178.966 176.870 0.009 0.000 1.081 202 L CA 1.348 56.188 54.840 -0.000 0.000 0.752 202 L CB -0.028 42.034 42.059 0.006 0.000 0.896 202 L HN 0.410 nan 8.230 nan 0.000 0.433 203 V N 0.178 120.102 119.914 0.017 0.000 2.515 203 V HA -0.283 3.845 4.120 0.014 0.000 0.250 203 V C 1.641 177.745 176.094 0.017 0.000 1.058 203 V CA 2.219 64.531 62.300 0.019 0.000 1.064 203 V CB -0.401 31.433 31.823 0.018 0.000 0.675 203 V HN 0.515 nan 8.190 nan 0.000 0.461 204 D N 0.285 120.693 120.400 0.014 0.000 2.357 204 D HA -0.140 4.508 4.640 0.014 0.000 0.216 204 D C 2.080 178.391 176.300 0.018 0.000 0.973 204 D CA 1.623 55.631 54.000 0.014 0.000 0.912 204 D CB -0.337 40.468 40.800 0.010 0.000 0.900 204 D HN 0.716 nan 8.370 nan 0.000 0.501 205 T N -2.174 112.393 114.554 0.022 0.000 3.088 205 T HA 0.047 4.405 4.350 0.014 0.000 0.259 205 T C 1.718 176.445 174.700 0.046 0.000 1.122 205 T CA 0.141 62.262 62.100 0.034 0.000 1.095 205 T CB -0.165 68.724 68.868 0.035 0.000 0.930 205 T HN 0.125 nan 8.240 nan 0.000 0.508 206 L N 1.093 122.338 121.223 0.036 0.000 2.591 206 L HA 0.276 4.624 4.340 0.014 0.000 0.228 206 L C 0.930 177.820 176.870 0.034 0.000 1.133 206 L CA 0.210 55.072 54.840 0.037 0.000 0.880 206 L CB 0.141 42.216 42.059 0.027 0.000 1.033 206 L HN 0.141 nan 8.230 nan 0.000 0.450 207 S N 0.664 116.383 115.700 0.032 0.000 2.422 207 S HA 0.495 4.973 4.470 0.014 0.000 0.226 207 S C -0.253 174.364 174.600 0.028 0.000 1.242 207 S CA -0.274 57.942 58.200 0.027 0.000 1.231 207 S CB 0.420 63.632 63.200 0.019 0.000 1.067 207 S HN -0.025 nan 8.310 nan 0.000 0.462 208 I N 1.418 122.012 120.570 0.040 0.000 2.710 208 I HA 0.237 4.415 4.170 0.014 0.000 0.290 208 I C -0.579 175.571 176.117 0.056 0.000 1.318 208 I CA -0.626 60.696 61.300 0.035 0.000 1.045 208 I CB 1.841 39.856 38.000 0.025 0.000 1.307 208 I HN 0.099 nan 8.210 nan 0.000 0.424 209 E N 4.544 124.771 120.200 0.045 0.000 2.614 209 E HA -0.082 4.276 4.350 0.014 0.000 0.245 209 E C 0.826 177.471 176.600 0.075 0.000 1.039 209 E CA 0.227 56.667 56.400 0.067 0.000 0.948 209 E CB 0.350 30.073 29.700 0.038 0.000 0.937 209 E HN 0.529 nan 8.360 nan 0.000 0.498 210 F N 4.286 124.240 119.950 0.006 0.000 2.063 210 F HA -0.322 4.213 4.527 0.013 0.000 0.298 210 F C 1.688 177.492 175.800 0.008 0.000 1.105 210 F CA 2.173 60.178 58.000 0.008 0.000 1.215 210 F CB 0.147 39.153 39.000 0.010 0.000 0.972 210 F HN 0.414 nan 8.300 nan 0.000 0.483 211 D N 0.291 120.632 120.400 -0.098 0.000 2.265 211 D HA -0.214 4.434 4.640 0.014 0.000 0.208 211 D C 2.159 178.330 176.300 -0.215 0.000 0.977 211 D CA 1.036 54.916 54.000 -0.199 0.000 0.871 211 D CB -0.263 40.544 40.800 0.012 0.000 0.925 211 D HN 0.443 nan 8.370 nan 0.000 0.485 212 K N -0.195 120.114 120.400 -0.151 0.000 2.167 212 K HA -0.099 4.230 4.320 0.014 0.000 0.203 212 K C 2.122 178.630 176.600 -0.153 0.000 1.052 212 K CA 0.129 56.348 56.287 -0.112 0.000 0.956 212 K CB 0.014 32.480 32.500 -0.058 0.000 0.735 212 K HN 0.022 nan 8.250 nan 0.000 0.451 213 L N 2.313 123.407 121.223 -0.215 0.000 2.005 213 L HA -0.142 4.206 4.340 0.014 0.000 0.207 213 L C 2.327 179.035 176.870 -0.271 0.000 1.072 213 L CA 1.847 56.562 54.840 -0.208 0.000 0.744 213 L CB -0.692 41.252 42.059 -0.192 0.000 0.895 213 L HN 0.095 nan 8.230 nan 0.000 0.433 214 K N -0.736 119.365 120.400 -0.499 0.000 2.077 214 K HA -0.228 4.100 4.320 0.014 0.000 0.213 214 K C 1.876 178.351 176.600 -0.208 0.000 1.051 214 K CA 1.865 57.904 56.287 -0.414 0.000 0.929 214 K CB -0.750 31.414 32.500 -0.560 0.000 0.715 214 K HN 0.540 nan 8.250 nan 0.000 0.451 215 G N 0.732 109.425 108.800 -0.179 0.000 2.443 215 G HA2 -0.238 3.730 3.960 0.014 0.000 0.219 215 G HA3 -0.238 3.730 3.960 0.014 0.000 0.219 215 G C 1.326 176.176 174.900 -0.084 0.000 1.131 215 G CA 0.782 45.819 45.100 -0.106 0.000 0.775 215 G HN 0.290 nan 8.290 nan 0.000 0.547 216 M N 0.932 120.476 119.600 -0.093 0.000 2.115 216 M HA 0.201 4.689 4.480 0.014 0.000 0.261 216 M C 2.235 178.501 176.300 -0.057 0.000 1.079 216 M CA 1.356 56.616 55.300 -0.066 0.000 1.143 216 M CB -0.210 32.352 32.600 -0.063 0.000 1.332 216 M HN 0.354 nan 8.290 nan 0.000 0.421 217 I N -3.423 117.109 120.570 -0.063 0.000 4.139 217 I HA 0.565 4.743 4.170 0.014 0.000 0.335 217 I C 0.625 176.717 176.117 -0.043 0.000 1.327 217 I CA 0.127 61.400 61.300 -0.045 0.000 1.112 217 I CB -0.188 37.795 38.000 -0.029 0.000 1.058 217 I HN 0.351 nan 8.210 nan 0.000 0.396 218 G N 1.805 110.569 108.800 -0.059 0.000 2.515 218 G HA2 -0.166 3.803 3.960 0.014 0.000 0.686 218 G HA3 -0.166 3.803 3.960 0.014 0.000 0.686 218 G C -0.110 174.769 174.900 -0.035 0.000 1.274 218 G CA 0.039 45.113 45.100 -0.044 0.000 0.874 218 G HN 0.258 nan 8.290 nan 0.000 0.631 219 E N -0.030 120.170 120.200 -0.001 0.000 2.112 219 E HA 0.051 4.409 4.350 0.014 0.000 0.190 219 E C 2.792 179.466 176.600 0.122 0.000 0.979 219 E CA 1.369 57.813 56.400 0.075 0.000 0.814 219 E CB -0.117 29.655 29.700 0.121 0.000 0.762 219 E HN 0.886 nan 8.360 nan 0.000 0.460 220 A N 1.658 124.521 122.820 0.072 0.000 1.908 220 A HA -0.193 4.135 4.320 0.014 0.000 0.218 220 A C 2.067 179.709 177.584 0.097 0.000 1.181 220 A CA 1.351 53.429 52.037 0.069 0.000 0.627 220 A CB -0.277 18.730 19.000 0.011 0.000 0.818 220 A HN 0.034 nan 8.150 nan 0.000 0.445 221 K N -0.399 120.041 120.400 0.068 0.000 2.103 221 K HA 0.055 4.383 4.320 0.014 0.000 0.204 221 K C 2.314 179.021 176.600 0.179 0.000 1.052 221 K CA 1.148 57.498 56.287 0.106 0.000 0.945 221 K CB -0.633 31.890 32.500 0.039 0.000 0.722 221 K HN 0.447 nan 8.250 nan 0.000 0.443 222 A N 1.982 124.888 122.820 0.144 0.000 1.858 222 A HA -0.183 4.146 4.320 0.014 0.000 0.216 222 A C 2.098 179.856 177.584 0.290 0.000 1.190 222 A CA 1.660 53.812 52.037 0.192 0.000 0.617 222 A CB -0.349 18.733 19.000 0.136 0.000 0.827 222 A HN 0.241 nan 8.150 nan 0.000 0.443 223 K N -1.747 118.839 120.400 0.310 0.000 2.097 223 K HA -0.152 4.176 4.320 0.014 0.000 0.206 223 K C 1.966 178.686 176.600 0.199 0.000 1.049 223 K CA 1.573 57.993 56.287 0.222 0.000 0.933 223 K CB -0.407 32.196 32.500 0.171 0.000 0.717 223 K HN 0.598 nan 8.250 nan 0.000 0.442 224 Y N 2.106 122.455 120.300 0.080 0.000 2.036 224 Y HA -0.274 4.284 4.550 0.014 0.000 0.273 224 Y C 1.885 177.796 175.900 0.017 0.000 1.135 224 Y CA 1.527 59.654 58.100 0.045 0.000 1.106 224 Y CB -0.618 37.835 38.460 -0.011 0.000 0.976 224 Y HN -0.094 nan 8.280 nan 0.000 0.483 225 L N -0.253 120.951 121.223 -0.031 0.000 1.990 225 L HA -0.297 4.051 4.340 0.014 0.000 0.213 225 L C 2.616 179.440 176.870 -0.078 0.000 1.072 225 L CA 1.955 56.708 54.840 -0.145 0.000 0.755 225 L CB -0.757 41.308 42.059 0.010 0.000 0.889 225 L HN 0.365 nan 8.230 nan 0.000 0.432 226 I N -0.284 120.304 120.570 0.029 0.000 2.099 226 I HA -0.362 3.816 4.170 0.014 0.000 0.239 226 I C 2.883 179.012 176.117 0.020 0.000 1.066 226 I CA 1.872 63.200 61.300 0.047 0.000 1.324 226 I CB -0.329 37.733 38.000 0.102 0.000 1.037 226 I HN 0.404 nan 8.210 nan 0.000 0.401 227 S N 1.102 116.818 115.700 0.027 0.000 2.370 227 S HA -0.234 4.244 4.470 0.014 0.000 0.226 227 S C 2.127 176.758 174.600 0.052 0.000 1.033 227 S CA 1.181 59.407 58.200 0.043 0.000 1.011 227 S CB -0.960 62.287 63.200 0.077 0.000 0.852 227 S HN 0.472 nan 8.310 nan 0.000 0.457 228 L N 1.022 122.230 121.223 -0.024 0.000 2.042 228 L HA -0.082 4.266 4.340 0.014 0.000 0.210 228 L C 2.946 179.839 176.870 0.038 0.000 1.076 228 L CA 1.565 56.367 54.840 -0.063 0.000 0.749 228 L CB -0.769 41.029 42.059 -0.434 0.000 0.893 228 L HN 0.520 nan 8.230 nan 0.000 0.432 229 A N -0.295 122.525 122.820 0.001 0.000 1.929 229 A HA -0.161 4.167 4.320 0.014 0.000 0.216 229 A C 2.122 179.737 177.584 0.051 0.000 1.176 229 A CA 1.040 53.099 52.037 0.038 0.000 0.628 229 A CB -0.439 18.570 19.000 0.015 0.000 0.816 229 A HN 0.419 nan 8.150 nan 0.000 0.444 230 R N -0.461 120.065 120.500 0.042 0.000 2.357 230 R HA -0.047 4.301 4.340 0.014 0.000 0.202 230 R C -0.092 176.238 176.300 0.050 0.000 1.047 230 R CA 0.666 56.788 56.100 0.038 0.000 1.034 230 R CB -0.252 30.064 30.300 0.026 0.000 0.875 230 R HN 0.468 nan 8.270 nan 0.000 0.473 231 D N 1.251 121.699 120.400 0.081 0.000 2.775 231 D HA -0.149 4.499 4.640 0.014 0.000 0.235 231 D C -0.494 175.868 176.300 0.103 0.000 1.120 231 D CA 1.365 55.422 54.000 0.095 0.000 0.708 231 D CB -1.007 39.819 40.800 0.044 0.000 1.084 231 D HN 0.749 nan 8.370 nan 0.000 0.434 232 E N -0.851 119.421 120.200 0.120 0.000 2.948 232 E HA 0.035 4.393 4.350 0.014 0.000 0.186 232 E C 0.036 176.692 176.600 0.093 0.000 0.951 232 E CA -0.753 55.702 56.400 0.092 0.000 1.308 232 E CB -0.244 29.485 29.700 0.048 0.000 1.037 232 E HN 0.339 nan 8.360 nan 0.000 0.469 233 Y N 1.951 122.272 120.300 0.036 0.000 2.442 233 Y HA 0.303 4.861 4.550 0.014 0.000 0.330 233 Y C -0.025 175.888 175.900 0.021 0.000 1.129 233 Y CA 0.253 58.354 58.100 0.002 0.000 1.365 233 Y CB 0.813 39.236 38.460 -0.061 0.000 1.233 233 Y HN 0.038 nan 8.280 nan 0.000 0.529 234 N N 3.030 121.254 118.700 -0.794 0.000 2.527 234 N HA 0.061 4.809 4.740 0.014 0.000 0.279 234 N C -1.631 173.540 175.510 -0.566 0.000 1.571 234 N CA -0.165 52.550 53.050 -0.559 0.000 0.858 234 N CB 0.146 38.499 38.487 -0.224 0.000 1.422 234 N HN 0.553 nan 8.380 nan 0.000 0.491 235 E N 1.561 121.228 120.200 -0.888 0.000 2.414 235 E HA 0.111 4.470 4.350 0.014 0.000 0.263 235 E C -1.961 174.493 176.600 -0.244 0.000 1.000 235 E CA -1.082 55.075 56.400 -0.406 0.000 0.914 235 E CB 0.249 29.805 29.700 -0.239 0.000 0.948 235 E HN 0.363 nan 8.360 nan 0.000 0.444 236 P HA 0.153 nan 4.420 nan 0.000 0.275 236 P C -0.197 177.057 177.300 -0.076 0.000 1.270 236 P CA -0.395 62.650 63.100 -0.091 0.000 0.791 236 P CB 0.610 32.272 31.700 -0.062 0.000 1.089 237 I N 0.229 120.774 120.570 -0.042 0.000 2.316 237 I HA 0.294 4.473 4.170 0.014 0.000 0.286 237 I C 1.179 177.299 176.117 0.005 0.000 1.107 237 I CA -0.115 61.173 61.300 -0.020 0.000 1.219 237 I CB -0.479 37.540 38.000 0.032 0.000 1.455 237 I HN 0.221 nan 8.210 nan 0.000 0.498 238 R N 3.275 123.773 120.500 -0.003 0.000 2.536 238 R HA 0.539 4.888 4.340 0.014 0.000 0.279 238 R C -0.469 175.848 176.300 0.029 0.000 1.001 238 R CA -0.476 55.631 56.100 0.011 0.000 1.027 238 R CB 0.993 31.294 30.300 0.001 0.000 1.096 238 R HN 0.414 nan 8.270 nan 0.000 0.502 239 T N 3.897 118.471 114.554 0.033 0.000 2.851 239 T HA 0.230 4.588 4.350 0.014 0.000 0.298 239 T C 0.113 174.837 174.700 0.039 0.000 0.977 239 T CA -0.162 61.963 62.100 0.042 0.000 1.126 239 T CB 0.505 69.395 68.868 0.038 0.000 0.916 239 T HN 0.453 nan 8.240 nan 0.000 0.529 240 R N 1.363 121.890 120.500 0.046 0.000 2.573 240 R HA 0.731 5.079 4.340 0.014 0.000 0.272 240 R C -0.740 175.588 176.300 0.046 0.000 1.009 240 R CA -0.848 55.279 56.100 0.044 0.000 1.059 240 R CB 1.164 31.493 30.300 0.048 0.000 1.112 240 R HN 0.373 nan 8.270 nan 0.000 0.517 241 V N 1.385 121.329 119.914 0.051 0.000 2.914 241 V HA 0.395 4.523 4.120 0.014 0.000 0.314 241 V C -0.041 176.103 176.094 0.083 0.000 1.084 241 V CA -1.302 61.034 62.300 0.061 0.000 0.963 241 V CB 1.856 33.719 31.823 0.066 0.000 1.025 241 V HN 0.585 nan 8.190 nan 0.000 0.432 242 R N 1.900 122.456 120.500 0.093 0.000 2.458 242 R HA 0.181 4.529 4.340 0.014 0.000 0.303 242 R C 0.695 177.155 176.300 0.267 0.000 1.013 242 R CA 0.343 56.527 56.100 0.139 0.000 1.026 242 R CB 0.101 30.456 30.300 0.092 0.000 0.948 242 R HN 0.677 nan 8.270 nan 0.000 0.417 243 K N 0.322 120.849 120.400 0.213 0.000 2.354 243 K HA 0.048 4.377 4.320 0.014 0.000 0.194 243 K C 0.082 176.710 176.600 0.046 0.000 1.045 243 K CA 0.394 56.766 56.287 0.142 0.000 1.026 243 K CB 0.536 33.049 32.500 0.020 0.000 0.866 243 K HN 0.706 nan 8.250 nan 0.000 0.530 244 S N -0.342 115.488 115.700 0.217 0.000 2.567 244 S HA 0.556 5.034 4.470 0.014 0.000 0.270 244 S C -1.352 173.433 174.600 0.309 0.000 1.152 244 S CA -1.033 57.294 58.200 0.212 0.000 0.835 244 S CB 1.438 64.642 63.200 0.007 0.000 1.115 244 S HN -0.057 nan 8.310 nan 0.000 0.459 245 I N 0.748 121.524 120.570 0.343 0.000 2.647 245 I HA 0.916 5.094 4.170 0.014 0.000 0.295 245 I C 0.459 176.673 176.117 0.162 0.000 1.078 245 I CA 0.248 61.675 61.300 0.212 0.000 1.048 245 I CB 2.065 40.168 38.000 0.173 0.000 1.239 245 I HN 1.249 nan 8.210 nan 0.000 0.421 246 G N 3.347 112.204 108.800 0.096 0.000 2.600 246 G HA2 0.789 4.758 3.960 0.014 0.000 0.293 246 G HA3 0.789 4.758 3.960 0.014 0.000 0.293 246 G C -1.960 172.969 174.900 0.049 0.000 1.408 246 G CA -0.740 44.386 45.100 0.042 0.000 0.782 246 G HN 0.516 nan 8.290 nan 0.000 0.482 247 R N -0.885 119.632 120.500 0.029 0.000 2.561 247 R HA 0.685 5.033 4.340 0.014 0.000 0.266 247 R C -1.817 174.495 176.300 0.021 0.000 1.091 247 R CA -0.581 55.545 56.100 0.044 0.000 0.927 247 R CB 1.299 31.645 30.300 0.076 0.000 1.240 247 R HN 0.531 nan 8.270 nan 0.000 0.449 248 I N 4.824 125.406 120.570 0.019 0.000 2.582 248 I HA 0.573 4.751 4.170 0.014 0.000 0.292 248 I C -0.451 175.670 176.117 0.007 0.000 1.066 248 I CA -1.262 60.039 61.300 0.002 0.000 1.053 248 I CB 2.179 40.172 38.000 -0.012 0.000 1.241 248 I HN 0.517 nan 8.210 nan 0.000 0.421 249 V N 1.179 121.091 119.914 -0.003 0.000 3.001 249 V HA 0.691 4.819 4.120 0.014 0.000 0.314 249 V C -0.324 175.713 176.094 -0.095 0.000 1.099 249 V CA -0.425 61.870 62.300 -0.008 0.000 0.989 249 V CB 1.894 33.756 31.823 0.065 0.000 1.040 249 V HN 0.695 nan 8.190 nan 0.000 0.434 250 T N 4.666 119.151 114.554 -0.114 0.000 2.771 250 T HA 0.583 4.941 4.350 0.014 0.000 0.281 250 T C -0.023 174.463 174.700 -0.356 0.000 0.982 250 T CA -0.326 61.659 62.100 -0.192 0.000 0.978 250 T CB 0.993 69.794 68.868 -0.112 0.000 0.930 250 T HN 0.727 nan 8.240 nan 0.000 0.447 251 M N 2.592 121.833 119.600 -0.599 0.000 2.242 251 M HA 0.262 4.750 4.480 0.014 0.000 0.344 251 M C 1.308 177.447 176.300 -0.268 0.000 1.140 251 M CA -0.684 54.040 55.300 -0.961 0.000 1.160 251 M CB 0.587 32.653 32.600 -0.890 0.000 1.491 251 M HN 0.350 nan 8.290 nan 0.000 0.459 252 K N 1.396 121.804 120.400 0.013 0.000 2.286 252 K HA -0.117 4.212 4.320 0.014 0.000 0.203 252 K C -0.188 176.448 176.600 0.059 0.000 1.045 252 K CA 1.264 57.606 56.287 0.092 0.000 0.935 252 K CB -0.183 32.419 32.500 0.170 0.000 0.737 252 K HN 0.673 nan 8.250 nan 0.000 0.460 253 R N -1.770 118.744 120.500 0.023 0.000 2.687 253 R HA 0.311 4.659 4.340 0.014 0.000 0.265 253 R C -1.105 175.190 176.300 -0.007 0.000 1.048 253 R CA -1.048 55.067 56.100 0.025 0.000 0.884 253 R CB 0.268 30.598 30.300 0.051 0.000 1.258 253 R HN -0.270 nan 8.270 nan 0.000 0.469 254 N N 0.435 119.132 118.700 -0.005 0.000 2.202 254 N HA 0.306 5.054 4.740 0.014 0.000 0.218 254 N C -0.448 175.060 175.510 -0.002 0.000 1.328 254 N CA 0.672 53.713 53.050 -0.015 0.000 0.884 254 N CB 0.412 38.896 38.487 -0.005 0.000 1.106 254 N HN 0.646 nan 8.380 nan 0.000 0.439 255 S N -1.740 113.957 115.700 -0.004 0.000 2.707 255 S HA 0.357 4.835 4.470 0.014 0.000 0.270 255 S C -1.180 173.422 174.600 0.003 0.000 1.031 255 S CA -0.723 57.482 58.200 0.008 0.000 0.866 255 S CB 0.392 63.608 63.200 0.026 0.000 1.114 255 S HN 0.611 nan 8.310 nan 0.000 0.465 256 R N 0.521 121.027 120.500 0.009 0.000 2.519 256 R HA 0.193 4.541 4.340 0.014 0.000 0.375 256 R C -0.520 175.786 176.300 0.011 0.000 0.926 256 R CA -0.274 55.830 56.100 0.007 0.000 1.166 256 R CB 0.247 30.550 30.300 0.005 0.000 1.626 256 R HN 0.533 nan 8.270 nan 0.000 0.529 257 N N 2.062 120.772 118.700 0.017 0.000 2.415 257 N HA -0.008 4.740 4.740 0.014 0.000 0.250 257 N C 1.070 176.592 175.510 0.020 0.000 1.127 257 N CA -0.193 52.868 53.050 0.020 0.000 0.945 257 N CB 0.853 39.355 38.487 0.024 0.000 1.196 257 N HN 0.052 nan 8.380 nan 0.000 0.499 258 L N 2.823 124.055 121.223 0.016 0.000 2.283 258 L HA -0.158 4.190 4.340 0.014 0.000 0.217 258 L C 1.527 178.403 176.870 0.010 0.000 1.104 258 L CA 1.848 56.694 54.840 0.011 0.000 0.772 258 L CB -0.278 41.792 42.059 0.019 0.000 0.899 258 L HN 0.595 nan 8.230 nan 0.000 0.439 259 E N 0.170 120.381 120.200 0.019 0.000 2.112 259 E HA -0.178 4.180 4.350 0.014 0.000 0.190 259 E C 2.039 178.649 176.600 0.017 0.000 0.979 259 E CA 1.310 57.723 56.400 0.022 0.000 0.814 259 E CB -0.018 29.698 29.700 0.027 0.000 0.762 259 E HN 0.902 nan 8.360 nan 0.000 0.460 260 E N -0.086 120.131 120.200 0.029 0.000 2.442 260 E HA 0.020 4.378 4.350 0.014 0.000 0.195 260 E C 1.888 178.540 176.600 0.086 0.000 1.030 260 E CA 0.262 56.689 56.400 0.046 0.000 0.869 260 E CB -0.072 29.669 29.700 0.068 0.000 0.857 260 E HN 0.184 nan 8.360 nan 0.000 0.505 261 I N 1.103 121.709 120.570 0.060 0.000 2.480 261 I HA -0.116 4.062 4.170 0.014 0.000 0.251 261 I C 2.198 178.297 176.117 -0.030 0.000 1.124 261 I CA 0.448 61.796 61.300 0.080 0.000 1.444 261 I CB -0.153 37.859 38.000 0.019 0.000 1.098 261 I HN 0.016 nan 8.210 nan 0.000 0.428 262 K N 0.949 121.261 120.400 -0.146 0.000 2.077 262 K HA -0.229 4.099 4.320 0.014 0.000 0.213 262 K C -0.416 175.860 176.600 -0.541 0.000 1.051 262 K CA 2.084 58.110 56.287 -0.435 0.000 0.929 262 K CB -1.464 30.885 32.500 -0.252 0.000 0.715 262 K HN 0.264 nan 8.250 nan 0.000 0.451 263 P HA -0.177 nan 4.420 nan 0.000 0.214 263 P C 1.042 178.265 177.300 -0.128 0.000 1.163 263 P CA 1.400 64.414 63.100 -0.143 0.000 0.889 263 P CB -0.092 31.482 31.700 -0.209 0.000 0.790 264 Y N -1.101 119.159 120.300 -0.068 0.000 2.165 264 Y HA -0.169 4.388 4.550 0.012 0.000 0.286 264 Y C 2.290 178.153 175.900 -0.061 0.000 1.155 264 Y CA 0.957 59.033 58.100 -0.040 0.000 1.164 264 Y CB -1.456 36.978 38.460 -0.042 0.000 0.978 264 Y HN -0.115 nan 8.280 nan 0.000 0.513 265 L N -1.128 120.088 121.223 -0.012 0.000 2.083 265 L HA -0.190 4.158 4.340 0.014 0.000 0.209 265 L C 1.790 178.653 176.870 -0.013 0.000 1.083 265 L CA 1.730 56.510 54.840 -0.100 0.000 0.752 265 L CB -0.838 41.060 42.059 -0.269 0.000 0.899 265 L HN 0.066 nan 8.230 nan 0.000 0.433 266 F N -0.392 119.619 119.950 0.102 0.000 2.325 266 F HA 0.008 4.543 4.527 0.013 0.000 0.299 266 F C 2.679 178.538 175.800 0.098 0.000 1.090 266 F CA 0.940 59.005 58.000 0.108 0.000 1.392 266 F CB -0.965 38.227 39.000 0.320 0.000 1.053 266 F HN 0.126 nan 8.300 nan 0.000 0.521 267 R N 0.660 121.308 120.500 0.246 0.000 2.073 267 R HA -0.127 4.221 4.340 0.014 0.000 0.234 267 R C 2.379 178.777 176.300 0.163 0.000 1.134 267 R CA 1.355 57.563 56.100 0.181 0.000 0.952 267 R CB -0.464 29.919 30.300 0.138 0.000 0.850 267 R HN 0.206 nan 8.270 nan 0.000 0.433 268 A N 1.477 124.383 122.820 0.143 0.000 1.865 268 A HA -0.186 4.142 4.320 0.014 0.000 0.217 268 A C 2.208 179.879 177.584 0.145 0.000 1.191 268 A CA 1.683 53.790 52.037 0.117 0.000 0.623 268 A CB -0.660 18.384 19.000 0.073 0.000 0.826 268 A HN 0.380 nan 8.150 nan 0.000 0.444 269 I N -0.626 120.033 120.570 0.148 0.000 2.208 269 I HA -0.236 3.942 4.170 0.014 0.000 0.245 269 I C 2.605 178.882 176.117 0.266 0.000 1.097 269 I CA 1.365 62.787 61.300 0.204 0.000 1.363 269 I CB -0.508 37.499 38.000 0.012 0.000 1.051 269 I HN 0.371 nan 8.210 nan 0.000 0.413 270 E N 1.070 121.391 120.200 0.202 0.000 2.023 270 E HA -0.241 4.117 4.350 0.014 0.000 0.196 270 E C 2.022 178.773 176.600 0.251 0.000 1.003 270 E CA 1.472 58.011 56.400 0.231 0.000 0.809 270 E CB -0.291 29.533 29.700 0.206 0.000 0.755 270 E HN 0.568 nan 8.360 nan 0.000 0.449 271 E N 0.403 120.729 120.200 0.210 0.000 2.204 271 E HA -0.105 4.253 4.350 0.014 0.000 0.195 271 E C 2.146 178.893 176.600 0.245 0.000 0.990 271 E CA 0.876 57.404 56.400 0.213 0.000 0.821 271 E CB 0.014 29.807 29.700 0.155 0.000 0.750 271 E HN 0.049 nan 8.360 nan 0.000 0.477 272 S N 0.180 116.027 115.700 0.245 0.000 2.362 272 S HA -0.088 4.390 4.470 0.014 0.000 0.221 272 S C 1.688 176.364 174.600 0.127 0.000 1.032 272 S CA 0.582 58.917 58.200 0.225 0.000 0.973 272 S CB -0.283 63.127 63.200 0.351 0.000 0.849 272 S HN 0.284 nan 8.310 nan 0.000 0.465 273 Y N 0.512 120.900 120.300 0.146 0.000 2.333 273 Y HA -0.150 4.407 4.550 0.013 0.000 0.290 273 Y C 2.243 178.169 175.900 0.043 0.000 1.144 273 Y CA 1.223 59.329 58.100 0.010 0.000 1.228 273 Y CB -0.399 38.055 38.460 -0.010 0.000 0.985 273 Y HN 0.402 nan 8.280 nan 0.000 0.542 274 Y N 1.724 122.106 120.300 0.136 0.000 2.153 274 Y HA -0.171 4.387 4.550 0.014 0.000 0.289 274 Y C 2.023 177.938 175.900 0.025 0.000 1.127 274 Y CA 1.768 59.913 58.100 0.076 0.000 1.131 274 Y CB -0.528 37.974 38.460 0.070 0.000 0.995 274 Y HN 0.025 nan 8.280 nan 0.000 0.505 275 K N 0.605 120.921 120.400 -0.140 0.000 2.836 275 K HA 0.068 4.396 4.320 0.014 0.000 0.236 275 K C 0.514 176.988 176.600 -0.209 0.000 1.015 275 K CA 0.242 56.371 56.287 -0.263 0.000 1.194 275 K CB -0.394 32.093 32.500 -0.020 0.000 1.002 275 K HN 0.522 nan 8.250 nan 0.000 0.479 276 L N -0.222 120.855 121.223 -0.244 0.000 2.546 276 L HA 0.142 4.490 4.340 0.014 0.000 0.182 276 L C -0.177 176.524 176.870 -0.282 0.000 1.167 276 L CA 0.165 54.833 54.840 -0.287 0.000 0.845 276 L CB -0.006 41.837 42.059 -0.360 0.000 1.134 276 L HN 0.497 nan 8.230 nan 0.000 0.500 277 D N -0.584 119.677 120.400 -0.231 0.000 10.781 277 D HA -0.228 4.421 4.640 0.014 0.000 0.338 277 D C 0.603 176.803 176.300 -0.166 0.000 3.118 277 D CA 1.044 54.931 54.000 -0.188 0.000 2.702 277 D CB 0.313 40.979 40.800 -0.224 0.000 1.194 277 D HN 0.512 nan 8.370 nan 0.000 0.935 278 K N 0.653 120.987 120.400 -0.109 0.000 10.351 278 K HA -0.409 3.919 4.320 0.014 0.000 0.513 278 K C 0.580 177.109 176.600 -0.117 0.000 0.469 278 K CA 1.946 58.176 56.287 -0.095 0.000 1.787 278 K CB -1.259 31.184 32.500 -0.094 0.000 0.832 278 K HN 0.642 nan 8.250 nan 0.000 1.184 279 R N 1.781 122.165 120.500 -0.195 0.000 2.505 279 R HA 0.047 4.395 4.340 0.014 0.000 0.274 279 R C -0.107 176.081 176.300 -0.186 0.000 0.955 279 R CA 1.031 56.976 56.100 -0.258 0.000 1.109 279 R CB -0.151 29.800 30.300 -0.582 0.000 0.890 279 R HN 0.330 nan 8.270 nan 0.000 0.415 280 I N 5.743 126.280 120.570 -0.054 0.000 2.410 280 I HA 0.279 4.457 4.170 0.014 0.000 0.286 280 I C -2.054 174.150 176.117 0.144 0.000 1.009 280 I CA -2.442 58.867 61.300 0.016 0.000 1.111 280 I CB 2.141 40.162 38.000 0.036 0.000 1.262 280 I HN 0.387 nan 8.210 nan 0.000 0.443 281 P HA 0.235 nan 4.420 nan 0.000 0.284 281 P C -0.465 176.869 177.300 0.058 0.000 1.253 281 P CA -0.469 62.750 63.100 0.197 0.000 0.800 281 P CB 1.778 33.589 31.700 0.184 0.000 0.961 282 K N 0.973 121.397 120.400 0.040 0.000 2.352 282 K HA 0.283 4.611 4.320 0.014 0.000 0.194 282 K C 0.747 177.393 176.600 0.076 0.000 1.038 282 K CA 0.206 56.505 56.287 0.021 0.000 1.023 282 K CB 0.675 33.196 32.500 0.035 0.000 0.840 282 K HN 0.523 nan 8.250 nan 0.000 0.519 283 A N 1.593 124.467 122.820 0.091 0.000 2.365 283 A HA 0.669 4.997 4.320 0.014 0.000 0.318 283 A C -1.161 176.550 177.584 0.212 0.000 1.091 283 A CA -0.676 51.454 52.037 0.155 0.000 0.763 283 A CB 1.238 20.312 19.000 0.123 0.000 1.248 283 A HN 0.205 nan 8.150 nan 0.000 0.442 284 I N 1.088 121.760 120.570 0.170 0.000 2.686 284 I HA 0.623 4.801 4.170 0.014 0.000 0.295 284 I C -1.501 174.550 176.117 -0.110 0.000 1.114 284 I CA -0.535 60.819 61.300 0.089 0.000 1.038 284 I CB 1.946 40.036 38.000 0.150 0.000 1.238 284 I HN 0.886 nan 8.210 nan 0.000 0.420 285 H N 4.271 123.265 119.070 -0.127 0.000 2.821 285 H HA 0.648 5.212 4.556 0.013 0.000 0.373 285 H C -1.148 174.103 175.328 -0.128 0.000 1.165 285 H CA -0.366 55.627 56.048 -0.091 0.000 1.154 285 H CB 2.489 32.200 29.762 -0.084 0.000 1.765 285 H HN 0.249 nan 8.280 nan 0.000 0.549 286 V N 3.011 122.935 119.914 0.017 0.000 2.628 286 V HA 0.492 4.620 4.120 0.014 0.000 0.306 286 V C -0.783 175.318 176.094 0.011 0.000 1.045 286 V CA -0.651 61.640 62.300 -0.015 0.000 0.905 286 V CB 2.028 33.842 31.823 -0.015 0.000 0.997 286 V HN 0.490 nan 8.190 nan 0.000 0.436 287 V N 3.545 123.452 119.914 -0.011 0.000 2.577 287 V HA 0.854 4.982 4.120 0.014 0.000 0.303 287 V C -0.121 175.960 176.094 -0.021 0.000 1.042 287 V CA -0.483 61.811 62.300 -0.010 0.000 0.872 287 V CB 1.810 33.621 31.823 -0.020 0.000 0.998 287 V HN 1.000 nan 8.190 nan 0.000 0.423 288 A N 4.269 127.077 122.820 -0.019 0.000 2.371 288 A HA 0.880 5.209 4.320 0.014 0.000 0.311 288 A C -0.985 176.583 177.584 -0.026 0.000 1.068 288 A CA -0.586 51.435 52.037 -0.026 0.000 0.744 288 A CB 1.856 20.842 19.000 -0.023 0.000 1.239 288 A HN 0.680 nan 8.150 nan 0.000 0.435 289 V N 3.181 123.075 119.914 -0.034 0.000 2.350 289 V HA 0.394 4.522 4.120 0.014 0.000 0.276 289 V C 0.972 177.048 176.094 -0.030 0.000 1.028 289 V CA -0.069 62.213 62.300 -0.030 0.000 0.860 289 V CB 0.903 32.706 31.823 -0.034 0.000 0.990 289 V HN 1.102 nan 8.190 nan 0.000 0.453 290 T N 1.274 115.815 114.554 -0.022 0.000 2.734 290 T HA 0.081 4.440 4.350 0.014 0.000 0.314 290 T C 1.286 175.975 174.700 -0.017 0.000 1.057 290 T CA 0.247 62.336 62.100 -0.019 0.000 1.047 290 T CB 0.557 69.417 68.868 -0.013 0.000 0.991 290 T HN 0.844 nan 8.240 nan 0.000 0.540 291 E N 0.686 120.878 120.200 -0.014 0.000 2.160 291 E HA -0.194 4.165 4.350 0.014 0.000 0.195 291 E C 0.773 177.370 176.600 -0.006 0.000 0.991 291 E CA 1.356 57.751 56.400 -0.009 0.000 0.810 291 E CB -0.350 29.346 29.700 -0.006 0.000 0.742 291 E HN 0.840 nan 8.360 nan 0.000 0.466 292 D N 1.679 122.075 120.400 -0.006 0.000 2.722 292 D HA 0.022 4.670 4.640 0.014 0.000 0.239 292 D C 0.420 176.716 176.300 -0.006 0.000 1.249 292 D CA -0.504 53.493 54.000 -0.005 0.000 0.830 292 D CB 0.203 41.001 40.800 -0.005 0.000 1.025 292 D HN 0.056 nan 8.370 nan 0.000 0.486 293 L N 0.314 121.532 121.223 -0.008 0.000 3.843 293 L HA -0.235 4.113 4.340 0.014 0.000 0.411 293 L C -0.330 176.532 176.870 -0.013 0.000 1.205 293 L CA 0.923 55.757 54.840 -0.011 0.000 0.945 293 L CB -2.371 39.684 42.059 -0.008 0.000 1.929 293 L HN 0.356 nan 8.230 nan 0.000 0.934 294 D N -0.609 119.783 120.400 -0.013 0.000 2.228 294 D HA 0.680 5.329 4.640 0.014 0.000 0.247 294 D C -0.139 176.152 176.300 -0.015 0.000 0.995 294 D CA -0.476 53.517 54.000 -0.013 0.000 0.903 294 D CB 1.326 42.119 40.800 -0.011 0.000 1.205 294 D HN 0.024 nan 8.370 nan 0.000 0.459 295 I N 2.297 122.858 120.570 -0.015 0.000 2.404 295 I HA 0.347 4.525 4.170 0.014 0.000 0.293 295 I C -0.587 175.522 176.117 -0.012 0.000 0.992 295 I CA -0.833 60.457 61.300 -0.016 0.000 1.149 295 I CB 1.716 39.705 38.000 -0.019 0.000 1.315 295 I HN 0.247 nan 8.210 nan 0.000 0.446 296 V N 2.959 122.868 119.914 -0.009 0.000 2.735 296 V HA 0.994 5.122 4.120 0.014 0.000 0.310 296 V C -0.448 175.649 176.094 0.006 0.000 1.061 296 V CA -0.521 61.778 62.300 -0.002 0.000 0.913 296 V CB 1.611 33.433 31.823 -0.002 0.000 1.005 296 V HN 0.790 nan 8.190 nan 0.000 0.428 297 S N 3.774 119.486 115.700 0.020 0.000 2.546 297 S HA 0.878 5.356 4.470 0.014 0.000 0.274 297 S C -1.018 173.623 174.600 0.068 0.000 1.121 297 S CA -1.044 57.184 58.200 0.048 0.000 0.887 297 S CB 2.523 65.760 63.200 0.062 0.000 1.094 297 S HN 0.897 nan 8.310 nan 0.000 0.474 298 R N 0.742 121.279 120.500 0.063 0.000 2.574 298 R HA 0.757 5.105 4.340 0.014 0.000 0.288 298 R C 0.117 176.369 176.300 -0.081 0.000 1.004 298 R CA -0.347 55.762 56.100 0.015 0.000 0.895 298 R CB 1.711 32.008 30.300 -0.005 0.000 1.191 298 R HN 1.012 nan 8.270 nan 0.000 0.444 299 G N 0.687 109.344 108.800 -0.239 0.000 3.211 299 G HA2 0.791 4.759 3.960 0.014 0.000 0.262 299 G HA3 0.791 4.759 3.960 0.014 0.000 0.262 299 G C -1.226 173.464 174.900 -0.350 0.000 1.352 299 G CA -0.563 44.120 45.100 -0.695 0.000 1.004 299 G HN 0.389 nan 8.290 nan 0.000 0.559 300 R N -1.276 119.031 120.500 -0.323 0.000 2.907 300 R HA 0.433 4.781 4.340 0.014 0.000 0.246 300 R C -1.771 174.566 176.300 0.061 0.000 1.082 300 R CA -0.378 55.662 56.100 -0.100 0.000 1.003 300 R CB 1.171 31.456 30.300 -0.026 0.000 1.261 300 R HN 0.639 nan 8.270 nan 0.000 0.474 301 T N 4.346 118.904 114.554 0.006 0.000 2.823 301 T HA 0.603 4.961 4.350 0.014 0.000 0.279 301 T C -1.016 173.725 174.700 0.070 0.000 0.998 301 T CA -0.262 61.915 62.100 0.129 0.000 0.994 301 T CB 0.517 69.418 68.868 0.055 0.000 0.960 301 T HN 0.226 nan 8.240 nan 0.000 0.448 302 F N 3.234 123.124 119.950 -0.099 0.000 2.507 302 F HA 0.429 4.964 4.527 0.014 0.000 0.327 302 F C -1.271 174.448 175.800 -0.135 0.000 1.068 302 F CA -2.575 55.321 58.000 -0.173 0.000 0.965 302 F CB 1.135 39.874 39.000 -0.436 0.000 1.192 302 F HN 0.317 nan 8.300 nan 0.000 0.476 303 P HA -0.079 nan 4.420 nan 0.000 0.230 303 P C -0.174 177.239 177.300 0.189 0.000 1.158 303 P CA 1.381 64.570 63.100 0.148 0.000 0.769 303 P CB 0.001 31.803 31.700 0.171 0.000 0.807 304 H N -1.951 117.219 119.070 0.166 0.000 2.896 304 H HA 0.628 5.192 4.556 0.014 0.000 0.318 304 H C 0.084 175.469 175.328 0.095 0.000 1.409 304 H CA -0.899 55.217 56.048 0.112 0.000 1.328 304 H CB 0.379 30.199 29.762 0.097 0.000 1.940 304 H HN -0.162 nan 8.280 nan 0.000 0.665 305 G N -0.238 108.628 108.800 0.109 0.000 2.616 305 G HA2 0.439 4.407 3.960 0.014 0.000 0.268 305 G HA3 0.439 4.407 3.960 0.014 0.000 0.268 305 G C -0.294 174.571 174.900 -0.058 0.000 1.213 305 G CA -0.808 44.300 45.100 0.014 0.000 0.926 305 G HN 0.529 nan 8.290 nan 0.000 0.523 306 I N 0.912 121.426 120.570 -0.092 0.000 2.354 306 I HA 0.231 4.410 4.170 0.014 0.000 0.292 306 I C 0.657 176.775 176.117 0.002 0.000 0.989 306 I CA -0.559 60.662 61.300 -0.132 0.000 1.188 306 I CB 1.836 39.734 38.000 -0.170 0.000 1.342 306 I HN 0.536 nan 8.210 nan 0.000 0.457 307 S N 5.428 121.112 115.700 -0.028 0.000 2.601 307 S HA 0.240 4.718 4.470 0.014 0.000 0.271 307 S C 0.977 175.437 174.600 -0.232 0.000 1.305 307 S CA -0.654 57.498 58.200 -0.080 0.000 1.022 307 S CB 1.948 65.121 63.200 -0.047 0.000 0.940 307 S HN 0.747 nan 8.310 nan 0.000 0.525 308 K N 0.721 120.819 120.400 -0.504 0.000 2.044 308 K HA -0.232 4.096 4.320 0.014 0.000 0.210 308 K C 1.949 178.467 176.600 -0.137 0.000 1.049 308 K CA 2.076 57.917 56.287 -0.744 0.000 0.927 308 K CB -0.433 31.699 32.500 -0.613 0.000 0.713 308 K HN 0.801 nan 8.250 nan 0.000 0.443 309 E N 0.052 120.216 120.200 -0.060 0.000 2.130 309 E HA -0.156 4.203 4.350 0.014 0.000 0.196 309 E C 1.619 178.262 176.600 0.073 0.000 0.998 309 E CA 2.055 58.468 56.400 0.021 0.000 0.806 309 E CB -0.257 29.415 29.700 -0.047 0.000 0.738 309 E HN 0.296 nan 8.360 nan 0.000 0.459 310 T N -0.219 114.352 114.554 0.030 0.000 2.904 310 T HA -0.004 4.354 4.350 0.014 0.000 0.267 310 T C 1.728 176.484 174.700 0.093 0.000 1.059 310 T CA 1.027 63.160 62.100 0.054 0.000 1.137 310 T CB -0.365 68.500 68.868 -0.004 0.000 0.879 310 T HN 0.352 nan 8.240 nan 0.000 0.467 311 A N 0.634 123.510 122.820 0.094 0.000 1.883 311 A HA -0.132 4.196 4.320 0.014 0.000 0.217 311 A C 1.990 179.678 177.584 0.174 0.000 1.186 311 A CA 1.541 53.699 52.037 0.200 0.000 0.624 311 A CB -1.151 18.040 19.000 0.318 0.000 0.822 311 A HN 0.536 nan 8.150 nan 0.000 0.444 312 Y N -0.141 120.221 120.300 0.103 0.000 2.165 312 Y HA -0.186 4.372 4.550 0.013 0.000 0.286 312 Y C 3.192 179.188 175.900 0.160 0.000 1.155 312 Y CA 1.807 59.954 58.100 0.078 0.000 1.164 312 Y CB -0.359 37.977 38.460 -0.207 0.000 0.978 312 Y HN 0.344 nan 8.280 nan 0.000 0.513 313 S N -0.921 114.936 115.700 0.261 0.000 2.377 313 S HA -0.137 4.341 4.470 0.014 0.000 0.223 313 S C 1.932 176.654 174.600 0.203 0.000 1.030 313 S CA 1.091 59.416 58.200 0.208 0.000 0.970 313 S CB -0.142 63.149 63.200 0.152 0.000 0.830 313 S HN 0.390 nan 8.310 nan 0.000 0.473 314 E N 1.273 121.596 120.200 0.206 0.000 2.285 314 E HA -0.015 4.343 4.350 0.014 0.000 0.194 314 E C 2.028 178.728 176.600 0.168 0.000 0.997 314 E CA 1.144 57.669 56.400 0.210 0.000 0.845 314 E CB -0.215 29.659 29.700 0.290 0.000 0.782 314 E HN 0.584 nan 8.360 nan 0.000 0.491 315 S N -1.054 114.752 115.700 0.176 0.000 2.383 315 S HA -0.104 4.374 4.470 0.014 0.000 0.227 315 S C 2.075 176.749 174.600 0.124 0.000 1.026 315 S CA 1.023 59.303 58.200 0.133 0.000 0.981 315 S CB -0.501 62.791 63.200 0.154 0.000 0.818 315 S HN 0.111 nan 8.310 nan 0.000 0.472 316 V N 2.146 122.167 119.914 0.179 0.000 2.427 316 V HA -0.124 4.004 4.120 0.014 0.000 0.248 316 V C 2.643 178.796 176.094 0.098 0.000 1.051 316 V CA 1.865 64.252 62.300 0.146 0.000 1.048 316 V CB -0.664 31.283 31.823 0.207 0.000 0.666 316 V HN 0.459 nan 8.190 nan 0.000 0.456 317 K N -0.032 120.430 120.400 0.103 0.000 1.985 317 K HA -0.096 4.232 4.320 0.014 0.000 0.210 317 K C 2.085 178.715 176.600 0.050 0.000 1.047 317 K CA 1.438 57.769 56.287 0.074 0.000 0.932 317 K CB -0.384 32.163 32.500 0.079 0.000 0.716 317 K HN 0.307 nan 8.250 nan 0.000 0.439 318 L N 0.925 122.177 121.223 0.049 0.000 2.129 318 L HA -0.209 4.139 4.340 0.014 0.000 0.212 318 L C 2.383 179.263 176.870 0.017 0.000 1.087 318 L CA 0.512 55.366 54.840 0.023 0.000 0.757 318 L CB -0.438 41.628 42.059 0.012 0.000 0.896 318 L HN 0.209 nan 8.230 nan 0.000 0.434 319 L N -0.519 120.718 121.223 0.024 0.000 2.156 319 L HA -0.154 4.194 4.340 0.014 0.000 0.208 319 L C 2.390 179.268 176.870 0.013 0.000 1.095 319 L CA 1.611 56.458 54.840 0.012 0.000 0.770 319 L CB -0.470 41.592 42.059 0.004 0.000 0.914 319 L HN 0.224 nan 8.230 nan 0.000 0.439 320 Q N -0.759 119.055 119.800 0.023 0.000 2.230 320 Q HA -0.188 4.161 4.340 0.014 0.000 0.202 320 Q C 2.087 178.096 176.000 0.016 0.000 0.963 320 Q CA 1.195 57.011 55.803 0.022 0.000 0.866 320 Q CB 0.000 28.756 28.738 0.031 0.000 0.931 320 Q HN 0.483 nan 8.270 nan 0.000 0.452 321 K N 0.878 121.287 120.400 0.014 0.000 2.103 321 K HA -0.087 4.241 4.320 0.014 0.000 0.204 321 K C 1.847 178.451 176.600 0.006 0.000 1.052 321 K CA 0.778 57.071 56.287 0.009 0.000 0.945 321 K CB 0.099 32.602 32.500 0.006 0.000 0.722 321 K HN 0.118 nan 8.250 nan 0.000 0.443 322 I N 0.992 121.565 120.570 0.005 0.000 2.113 322 I HA -0.306 3.873 4.170 0.014 0.000 0.238 322 I C 2.154 178.273 176.117 0.002 0.000 1.070 322 I CA 1.213 62.515 61.300 0.003 0.000 1.332 322 I CB -0.289 37.711 38.000 0.000 0.000 1.044 322 I HN 0.161 nan 8.210 nan 0.000 0.402 323 L N 0.552 121.776 121.223 0.003 0.000 2.187 323 L HA -0.241 4.107 4.340 0.014 0.000 0.213 323 L C 2.551 179.424 176.870 0.004 0.000 1.100 323 L CA 1.190 56.032 54.840 0.003 0.000 0.765 323 L CB -0.495 41.567 42.059 0.005 0.000 0.904 323 L HN 0.335 nan 8.230 nan 0.000 0.437 324 E N 1.081 121.284 120.200 0.006 0.000 2.008 324 E HA -0.219 4.139 4.350 0.014 0.000 0.191 324 E C 1.710 178.313 176.600 0.004 0.000 0.986 324 E CA 1.558 57.962 56.400 0.006 0.000 0.807 324 E CB -0.140 29.564 29.700 0.007 0.000 0.766 324 E HN 0.412 nan 8.360 nan 0.000 0.450 325 E N 0.354 120.555 120.200 0.003 0.000 2.512 325 E HA 0.022 4.380 4.350 0.014 0.000 0.195 325 E C -0.379 176.221 176.600 0.001 0.000 1.083 325 E CA 0.195 56.596 56.400 0.001 0.000 0.873 325 E CB 0.145 29.846 29.700 0.001 0.000 0.897 325 E HN 0.184 nan 8.360 nan 0.000 0.514 326 D N -0.514 119.886 120.400 0.000 0.000 2.879 326 D HA 0.087 4.735 4.640 0.014 0.000 0.236 326 D C -0.042 176.258 176.300 -0.001 0.000 1.171 326 D CA -0.231 53.768 54.000 -0.001 0.000 0.868 326 D CB 1.666 42.465 40.800 -0.002 0.000 1.598 326 D HN -0.213 nan 8.370 nan 0.000 0.497 327 E N 1.090 121.289 120.200 -0.001 0.000 2.140 327 E HA 0.079 4.437 4.350 0.014 0.000 0.191 327 E C 0.348 176.947 176.600 -0.002 0.000 0.973 327 E CA 0.438 56.838 56.400 -0.001 0.000 0.829 327 E CB 0.241 29.941 29.700 -0.001 0.000 0.781 327 E HN 0.269 nan 8.360 nan 0.000 0.466 328 R N 1.471 121.969 120.500 -0.003 0.000 2.817 328 R HA 0.069 4.417 4.340 0.014 0.000 0.264 328 R C 0.067 176.363 176.300 -0.005 0.000 1.009 328 R CA 0.376 56.473 56.100 -0.004 0.000 1.133 328 R CB 0.305 30.601 30.300 -0.006 0.000 1.013 328 R HN -0.013 nan 8.270 nan 0.000 0.453 329 K N 1.706 122.102 120.400 -0.006 0.000 2.237 329 K HA 0.218 4.546 4.320 0.014 0.000 0.270 329 K C 0.072 176.663 176.600 -0.015 0.000 1.015 329 K CA -0.185 56.098 56.287 -0.008 0.000 0.949 329 K CB 0.698 33.195 32.500 -0.006 0.000 0.976 329 K HN 0.371 nan 8.250 nan 0.000 0.472 330 I N 2.548 123.106 120.570 -0.020 0.000 2.396 330 I HA 0.171 4.349 4.170 0.014 0.000 0.292 330 I C 1.454 177.541 176.117 -0.049 0.000 0.999 330 I CA -0.131 61.149 61.300 -0.032 0.000 1.310 330 I CB 1.415 39.395 38.000 -0.033 0.000 1.404 330 I HN 0.712 nan 8.210 nan 0.000 0.496 331 R N 5.153 125.618 120.500 -0.058 0.000 2.140 331 R HA 0.290 4.638 4.340 0.014 0.000 0.200 331 R C 0.217 176.445 176.300 -0.119 0.000 1.069 331 R CA 0.087 56.141 56.100 -0.076 0.000 1.088 331 R CB 0.632 30.903 30.300 -0.048 0.000 1.012 331 R HN 0.554 nan 8.270 nan 0.000 0.500 332 R N 0.560 121.002 120.500 -0.097 0.000 2.534 332 R HA 0.416 4.765 4.340 0.014 0.000 0.301 332 R C -1.423 174.824 176.300 -0.089 0.000 0.961 332 R CA -0.723 55.312 56.100 -0.108 0.000 0.871 332 R CB 2.259 32.515 30.300 -0.074 0.000 1.170 332 R HN 0.055 nan 8.270 nan 0.000 0.446 333 I N 0.788 121.300 120.570 -0.097 0.000 2.689 333 I HA 0.770 4.948 4.170 0.014 0.000 0.299 333 I C -0.431 175.664 176.117 -0.036 0.000 1.059 333 I CA -0.177 61.087 61.300 -0.060 0.000 1.055 333 I CB 2.330 40.297 38.000 -0.056 0.000 1.243 333 I HN 0.742 nan 8.210 nan 0.000 0.425 334 G N 4.830 113.611 108.800 -0.031 0.000 2.554 334 G HA2 0.643 4.611 3.960 0.014 0.000 0.306 334 G HA3 0.643 4.611 3.960 0.014 0.000 0.306 334 G C -1.796 173.072 174.900 -0.053 0.000 1.320 334 G CA -0.022 45.062 45.100 -0.026 0.000 0.800 334 G HN 1.124 nan 8.290 nan 0.000 0.481 335 V N -2.662 117.200 119.914 -0.086 0.000 3.078 335 V HA 0.972 5.100 4.120 0.014 0.000 0.311 335 V C -0.650 175.291 176.094 -0.256 0.000 1.138 335 V CA -1.291 60.889 62.300 -0.199 0.000 1.007 335 V CB 2.045 33.689 31.823 -0.298 0.000 1.045 335 V HN 1.127 nan 8.190 nan 0.000 0.432 336 R N 1.463 121.743 120.500 -0.367 0.000 2.512 336 R HA 0.621 4.969 4.340 0.014 0.000 0.291 336 R C -2.228 173.874 176.300 -0.329 0.000 1.097 336 R CA -0.435 55.505 56.100 -0.268 0.000 0.940 336 R CB 1.499 31.733 30.300 -0.110 0.000 1.198 336 R HN 0.701 nan 8.270 nan 0.000 0.429 337 F N 2.629 122.609 119.950 0.050 0.000 2.408 337 F HA 0.521 5.056 4.527 0.013 0.000 0.344 337 F C 0.702 176.476 175.800 -0.042 0.000 1.112 337 F CA -0.036 57.990 58.000 0.042 0.000 1.096 337 F CB 1.992 41.020 39.000 0.046 0.000 1.129 337 F HN 0.611 nan 8.300 nan 0.000 0.486 338 S N 0.737 116.427 115.700 -0.017 0.000 2.794 338 S HA 0.634 5.112 4.470 0.014 0.000 0.299 338 S C -0.968 173.303 174.600 -0.548 0.000 1.179 338 S CA -1.307 56.620 58.200 -0.455 0.000 0.838 338 S CB 1.622 64.683 63.200 -0.231 0.000 1.206 338 S HN 0.599 nan 8.310 nan 0.000 0.523 339 K N 0.429 120.464 120.400 -0.609 0.000 3.619 339 K HA -0.134 4.194 4.320 0.014 0.000 0.275 339 K C -1.253 175.184 176.600 -0.270 0.000 0.993 339 K CA 0.300 56.385 56.287 -0.337 0.000 0.787 339 K CB -2.003 30.422 32.500 -0.124 0.000 1.431 339 K HN 0.433 nan 8.250 nan 0.000 0.451 340 F N 1.102 121.065 119.950 0.020 0.000 2.418 340 F HA 0.285 4.820 4.527 0.013 0.000 0.341 340 F C 1.692 177.496 175.800 0.007 0.000 1.120 340 F CA -0.990 57.011 58.000 0.002 0.000 1.232 340 F CB 0.285 39.278 39.000 -0.012 0.000 1.175 340 F HN 0.037 nan 8.300 nan 0.000 0.569 341 I N 1.499 122.187 120.570 0.196 0.000 2.779 341 I HA 0.505 4.683 4.170 0.014 0.000 0.285 341 I C 0.383 176.563 176.117 0.105 0.000 1.134 341 I CA 0.420 61.789 61.300 0.114 0.000 1.398 341 I CB 0.386 38.439 38.000 0.088 0.000 1.404 341 I HN 0.823 nan 8.210 nan 0.000 0.587 342 E N 0.000 120.246 120.200 0.076 0.000 2.725 342 E HA 0.000 4.358 4.350 0.014 0.000 0.291 342 E CA 0.000 nan 56.400 nan 0.000 0.976 342 E CB 0.000 nan 29.700 nan 0.000 0.812 342 E HN 0.000 nan 8.360 nan 0.000 0.440