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 2dw7_1_O DATA FIRST_RESID 2 DATA SEQUENCE SVRIVDVREI TKPISSPIRN AYIDFTKMTT SLVAVVTDVV REGKRVVGYG DATA SEQUENCE FNSNGRYGQG GLIRERFASR ILEADPKKLL NEAGDNLDPD KVWAAMMINE DATA SEQUENCE KPGGHGERSV AVGTIDMAVW DAVAKIAGKP LFRLLAERHG VKANPRVFVY DATA SEQUENCE AAGGYYYPGK GLSMLRGEMR GYLDRGYNVV KMKIGGAPIE EDRMRIEAVL DATA SEQUENCE EEIGKDAQLA VDANGRFNLE TGIAYAKMLR DYPLFWYEEV GDPLDYALQA DATA SEQUENCE ALAEFYPGPM ATGENLFSHQ DARNLLRYGG MRPDRDWLQF DCALSYGLCE DATA SEQUENCE YQRTLEVLKT HGWSPSRCIP HGGHQMSLNI AAGLGLGGNE SYPDLFQPYG DATA SEQUENCE GFPDGVRVEN GHITMPDLPG IGFEGKSDLY KEMKALAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.595 174.600 -0.009 0.000 1.055 2 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 3 V N 1.939 121.845 119.914 -0.012 0.000 2.284 3 V HA 0.701 4.820 4.120 -0.002 0.000 0.274 3 V C 0.129 176.213 176.094 -0.017 0.000 1.023 3 V CA -0.367 61.923 62.300 -0.016 0.000 0.808 3 V CB 0.641 32.450 31.823 -0.022 0.000 1.035 3 V HN 0.925 nan 8.190 nan 0.000 0.445 4 R N 4.090 124.582 120.500 -0.015 0.000 2.686 4 R HA 0.672 5.011 4.340 -0.002 0.000 0.283 4 R C -1.252 175.040 176.300 -0.015 0.000 0.978 4 R CA -0.814 55.278 56.100 -0.014 0.000 0.897 4 R CB 1.931 32.225 30.300 -0.009 0.000 1.192 4 R HN 0.631 nan 8.270 nan 0.000 0.457 5 I N 5.474 126.036 120.570 -0.015 0.000 2.281 5 I HA 0.086 4.255 4.170 -0.002 0.000 0.293 5 I C 1.173 177.285 176.117 -0.009 0.000 1.085 5 I CA -0.386 60.905 61.300 -0.015 0.000 1.257 5 I CB 1.599 39.589 38.000 -0.015 0.000 1.430 5 I HN 0.555 nan 8.210 nan 0.000 0.489 6 V N 3.859 123.768 119.914 -0.008 0.000 2.358 6 V HA -0.103 4.016 4.120 -0.002 0.000 0.246 6 V C 0.578 176.671 176.094 -0.002 0.000 1.047 6 V CA 1.511 63.809 62.300 -0.004 0.000 1.035 6 V CB -0.571 31.251 31.823 -0.002 0.000 0.658 6 V HN 0.785 nan 8.190 nan 0.000 0.452 7 D N -2.253 118.146 120.400 -0.002 0.000 2.609 7 D HA 0.422 5.061 4.640 -0.002 0.000 0.239 7 D C -1.490 174.812 176.300 0.003 0.000 1.229 7 D CA -0.297 53.704 54.000 0.002 0.000 0.808 7 D CB 2.566 43.370 40.800 0.006 0.000 1.448 7 D HN -0.158 nan 8.370 nan 0.000 0.433 8 V N 3.188 123.108 119.914 0.010 0.000 2.340 8 V HA 0.473 4.592 4.120 -0.002 0.000 0.277 8 V C 0.006 176.114 176.094 0.023 0.000 1.017 8 V CA -0.603 61.708 62.300 0.017 0.000 0.820 8 V CB 0.990 32.828 31.823 0.025 0.000 1.028 8 V HN 0.361 nan 8.190 nan 0.000 0.436 9 R N 2.946 123.463 120.500 0.029 0.000 2.368 9 R HA 0.625 4.964 4.340 -0.002 0.000 0.302 9 R C -0.403 175.921 176.300 0.040 0.000 1.002 9 R CA -0.571 55.549 56.100 0.034 0.000 0.929 9 R CB 1.965 32.290 30.300 0.042 0.000 1.073 9 R HN 0.572 nan 8.270 nan 0.000 0.464 10 E N 3.379 123.595 120.200 0.028 0.000 2.234 10 E HA 0.315 4.664 4.350 -0.002 0.000 0.266 10 E C -1.627 174.979 176.600 0.010 0.000 0.877 10 E CA -0.970 55.443 56.400 0.021 0.000 0.758 10 E CB 1.851 31.563 29.700 0.019 0.000 1.170 10 E HN 0.403 nan 8.360 nan 0.000 0.415 11 I N 2.399 122.969 120.570 -0.001 0.000 2.569 11 I HA 0.321 4.490 4.170 -0.002 0.000 0.290 11 I C -0.882 175.222 176.117 -0.022 0.000 1.088 11 I CA -0.259 61.036 61.300 -0.008 0.000 1.047 11 I CB 2.278 40.272 38.000 -0.010 0.000 1.237 11 I HN 0.338 nan 8.210 nan 0.000 0.421 12 T N 6.848 121.396 114.554 -0.009 0.000 3.316 12 T HA 0.315 4.663 4.350 -0.002 0.000 0.341 12 T C 0.120 174.825 174.700 0.009 0.000 1.397 12 T CA -0.619 61.478 62.100 -0.005 0.000 1.085 12 T CB -0.407 68.467 68.868 0.009 0.000 1.160 12 T HN 0.315 nan 8.240 nan 0.000 0.694 13 K N 3.920 124.319 120.400 -0.002 0.000 2.168 13 K HA 0.330 4.649 4.320 -0.002 0.000 0.258 13 K C -2.324 174.333 176.600 0.096 0.000 1.010 13 K CA -2.125 54.202 56.287 0.066 0.000 0.929 13 K CB 0.573 33.162 32.500 0.149 0.000 0.998 13 K HN 0.266 nan 8.250 nan 0.000 0.479 14 P HA 0.426 nan 4.420 nan 0.000 0.293 14 P C -0.364 177.024 177.300 0.146 0.000 1.291 14 P CA -0.636 62.531 63.100 0.113 0.000 0.867 14 P CB 0.756 32.504 31.700 0.080 0.000 1.074 15 I N -1.086 119.586 120.570 0.170 0.000 2.831 15 I HA 0.302 4.471 4.170 -0.002 0.000 0.326 15 I C -0.511 175.779 176.117 0.289 0.000 1.449 15 I CA -0.559 60.885 61.300 0.240 0.000 0.809 15 I CB 0.511 38.729 38.000 0.364 0.000 2.112 15 I HN 0.094 nan 8.210 nan 0.000 0.584 16 S N 1.092 116.903 115.700 0.185 0.000 2.537 16 S HA 0.938 5.407 4.470 -0.002 0.000 0.301 16 S C -0.034 174.638 174.600 0.120 0.000 1.092 16 S CA -0.176 58.142 58.200 0.197 0.000 1.048 16 S CB 2.113 65.408 63.200 0.159 0.000 1.053 16 S HN 0.659 nan 8.310 nan 0.000 0.501 17 S N 0.338 116.117 115.700 0.131 0.000 2.727 17 S HA 0.612 5.081 4.470 -0.002 0.000 0.278 17 S C -3.020 171.644 174.600 0.107 0.000 1.186 17 S CA -1.195 57.052 58.200 0.079 0.000 0.836 17 S CB 0.624 63.820 63.200 -0.007 0.000 1.186 17 S HN 0.396 nan 8.310 nan 0.000 0.499 18 P HA 0.323 nan 4.420 nan 0.000 0.245 18 P C 0.181 177.497 177.300 0.025 0.000 1.212 18 P CA -0.163 62.913 63.100 -0.041 0.000 0.774 18 P CB -0.200 31.289 31.700 -0.352 0.000 0.999 19 I N 0.475 121.123 120.570 0.129 0.000 3.087 19 I HA -0.147 4.022 4.170 -0.002 0.000 0.318 19 I C 0.979 177.209 176.117 0.188 0.000 1.209 19 I CA 1.328 62.653 61.300 0.042 0.000 1.460 19 I CB 0.003 37.663 38.000 -0.566 0.000 1.306 19 I HN -0.068 nan 8.210 nan 0.000 0.560 20 R N 3.737 124.477 120.500 0.399 0.000 2.710 20 R HA 0.542 4.881 4.340 -0.002 0.000 0.270 20 R C -1.497 175.267 176.300 0.773 0.000 1.021 20 R CA -0.766 55.678 56.100 0.572 0.000 0.889 20 R CB 1.343 31.883 30.300 0.401 0.000 1.243 20 R HN 0.829 nan 8.270 nan 0.000 0.464 21 N N 0.433 119.525 118.700 0.653 0.000 2.831 21 N HA 0.341 5.080 4.740 -0.002 0.000 0.276 21 N C -0.154 175.601 175.510 0.408 0.000 1.416 21 N CA -0.391 52.983 53.050 0.541 0.000 0.799 21 N CB 1.084 39.837 38.487 0.444 0.000 1.554 21 N HN 0.497 nan 8.380 nan 0.000 0.541 22 A N -1.528 121.484 122.820 0.320 0.000 2.272 22 A HA -0.059 4.260 4.320 -0.002 0.000 0.213 22 A C 0.763 178.423 177.584 0.128 0.000 1.183 22 A CA 1.094 53.229 52.037 0.162 0.000 0.719 22 A CB -1.163 17.877 19.000 0.065 0.000 0.771 22 A HN 0.717 nan 8.150 nan 0.000 0.484 23 Y N -3.019 117.348 120.300 0.112 0.000 2.731 23 Y HA 0.447 4.996 4.550 -0.002 0.000 0.269 23 Y C -0.221 175.739 175.900 0.099 0.000 1.156 23 Y CA -0.522 57.626 58.100 0.080 0.000 1.191 23 Y CB 0.938 39.430 38.460 0.052 0.000 1.382 23 Y HN 0.163 nan 8.280 nan 0.000 0.477 24 I N 1.091 121.882 120.570 0.367 0.000 2.730 24 I HA 0.220 4.389 4.170 -0.002 0.000 0.298 24 I C -1.271 175.033 176.117 0.311 0.000 1.089 24 I CA -0.818 60.626 61.300 0.240 0.000 1.041 24 I CB 1.758 39.783 38.000 0.040 0.000 1.235 24 I HN 0.170 nan 8.210 nan 0.000 0.423 25 D N 3.524 124.061 120.400 0.228 0.000 2.252 25 D HA 0.331 4.969 4.640 -0.002 0.000 0.245 25 D C -0.469 175.992 176.300 0.268 0.000 1.009 25 D CA -0.278 53.923 54.000 0.335 0.000 0.870 25 D CB 0.846 41.775 40.800 0.214 0.000 1.251 25 D HN 0.215 nan 8.370 nan 0.000 0.460 26 F N 0.896 120.901 119.950 0.092 0.000 2.701 26 F HA 0.197 4.723 4.527 -0.002 0.000 0.295 26 F C 2.062 177.908 175.800 0.077 0.000 1.165 26 F CA -0.381 57.666 58.000 0.077 0.000 1.399 26 F CB -0.519 38.535 39.000 0.089 0.000 0.996 26 F HN 0.382 nan 8.300 nan 0.000 0.513 27 T N -0.148 114.524 114.554 0.196 0.000 2.685 27 T HA -0.193 4.156 4.350 -0.002 0.000 0.268 27 T C 1.821 176.601 174.700 0.133 0.000 1.034 27 T CA 1.552 63.734 62.100 0.135 0.000 1.149 27 T CB -0.011 68.915 68.868 0.098 0.000 0.860 27 T HN 0.067 nan 8.240 nan 0.000 0.449 28 K N -0.042 120.453 120.400 0.158 0.000 2.478 28 K HA 0.332 4.651 4.320 -0.002 0.000 0.205 28 K C 0.079 176.840 176.600 0.269 0.000 1.033 28 K CA -0.328 56.070 56.287 0.185 0.000 1.091 28 K CB 0.172 32.770 32.500 0.162 0.000 0.844 28 K HN 0.280 nan 8.250 nan 0.000 0.507 29 M N 2.354 122.056 119.600 0.170 0.000 2.251 29 M HA -0.028 4.451 4.480 -0.002 0.000 0.343 29 M C 0.256 176.621 176.300 0.108 0.000 1.245 29 M CA 0.634 55.946 55.300 0.020 0.000 1.061 29 M CB 0.214 32.831 32.600 0.028 0.000 1.723 29 M HN 0.322 nan 8.290 nan 0.000 0.449 30 T N 0.816 115.415 114.554 0.076 0.000 2.804 30 T HA 0.865 5.214 4.350 -0.002 0.000 0.290 30 T C -0.478 174.236 174.700 0.024 0.000 1.099 30 T CA -0.787 61.370 62.100 0.095 0.000 1.011 30 T CB 1.814 70.767 68.868 0.141 0.000 1.291 30 T HN 0.740 nan 8.240 nan 0.000 0.523 31 T N -0.371 114.192 114.554 0.014 0.000 2.885 31 T HA 0.575 4.924 4.350 -0.002 0.000 0.322 31 T C -1.404 173.259 174.700 -0.061 0.000 1.387 31 T CA -0.540 61.540 62.100 -0.035 0.000 1.041 31 T CB 1.698 70.523 68.868 -0.071 0.000 1.287 31 T HN 0.733 nan 8.240 nan 0.000 0.491 32 S N 2.465 118.136 115.700 -0.048 0.000 2.457 32 S HA 0.631 5.100 4.470 -0.002 0.000 0.289 32 S C -0.726 173.834 174.600 -0.067 0.000 1.163 32 S CA -0.583 57.590 58.200 -0.046 0.000 1.078 32 S CB 0.835 64.028 63.200 -0.012 0.000 0.987 32 S HN 0.624 nan 8.310 nan 0.000 0.482 33 L N 5.874 127.037 121.223 -0.101 0.000 2.272 33 L HA 0.639 4.978 4.340 -0.002 0.000 0.289 33 L C -0.918 175.953 176.870 0.002 0.000 1.032 33 L CA -0.164 54.616 54.840 -0.100 0.000 0.810 33 L CB 0.980 42.915 42.059 -0.207 0.000 1.205 33 L HN 0.413 nan 8.230 nan 0.000 0.422 34 V N 4.220 124.169 119.914 0.060 0.000 2.715 34 V HA 0.915 5.034 4.120 -0.002 0.000 0.310 34 V C -0.171 176.019 176.094 0.158 0.000 1.054 34 V CA -0.438 61.913 62.300 0.086 0.000 0.928 34 V CB 1.667 33.528 31.823 0.062 0.000 1.007 34 V HN 0.937 nan 8.190 nan 0.000 0.437 35 A N 3.314 126.205 122.820 0.119 0.000 2.359 35 A HA 0.793 5.112 4.320 -0.002 0.000 0.303 35 A C -1.139 176.436 177.584 -0.015 0.000 1.066 35 A CA -0.479 51.599 52.037 0.069 0.000 0.730 35 A CB 1.751 20.845 19.000 0.156 0.000 1.211 35 A HN 0.631 nan 8.150 nan 0.000 0.439 36 V N 3.863 123.727 119.914 -0.083 0.000 2.294 36 V HA 0.252 4.370 4.120 -0.002 0.000 0.272 36 V C -0.121 175.919 176.094 -0.091 0.000 1.027 36 V CA -0.397 61.869 62.300 -0.057 0.000 0.823 36 V CB 1.136 32.938 31.823 -0.035 0.000 1.030 36 V HN 0.640 nan 8.190 nan 0.000 0.457 37 V N 5.390 125.271 119.914 -0.056 0.000 2.432 37 V HA 0.418 4.537 4.120 -0.002 0.000 0.271 37 V C 0.800 176.875 176.094 -0.032 0.000 1.046 37 V CA -0.077 62.195 62.300 -0.047 0.000 0.945 37 V CB 1.353 33.166 31.823 -0.017 0.000 0.992 37 V HN 0.976 nan 8.190 nan 0.000 0.471 38 T N 0.319 114.853 114.554 -0.032 0.000 2.922 38 T HA 0.426 4.775 4.350 -0.002 0.000 0.281 38 T C 0.406 175.100 174.700 -0.011 0.000 1.005 38 T CA -0.204 61.883 62.100 -0.022 0.000 0.982 38 T CB 1.789 70.641 68.868 -0.025 0.000 1.158 38 T HN 0.663 nan 8.240 nan 0.000 0.566 39 D N -0.683 119.712 120.400 -0.008 0.000 2.398 39 D HA 0.134 4.773 4.640 -0.002 0.000 0.210 39 D C 0.329 176.629 176.300 -0.001 0.000 1.094 39 D CA -0.277 53.721 54.000 -0.002 0.000 0.839 39 D CB -0.466 40.332 40.800 -0.002 0.000 0.963 39 D HN 0.347 nan 8.370 nan 0.000 0.506 40 V N 1.080 120.992 119.914 -0.004 0.000 2.686 40 V HA 0.215 4.334 4.120 -0.002 0.000 0.295 40 V C 0.310 176.407 176.094 0.005 0.000 1.055 40 V CA -0.762 61.537 62.300 -0.002 0.000 1.050 40 V CB 1.810 33.629 31.823 -0.007 0.000 0.984 40 V HN 0.110 nan 8.190 nan 0.000 0.482 41 V N 6.857 126.776 119.914 0.008 0.000 2.448 41 V HA 0.668 4.787 4.120 -0.002 0.000 0.295 41 V C -0.466 175.636 176.094 0.014 0.000 1.025 41 V CA -0.543 61.765 62.300 0.014 0.000 0.859 41 V CB 1.447 33.279 31.823 0.015 0.000 0.988 41 V HN 0.876 nan 8.190 nan 0.000 0.431 42 R N 4.968 125.479 120.500 0.019 0.000 2.532 42 R HA 0.480 4.819 4.340 -0.002 0.000 0.297 42 R C -0.509 175.805 176.300 0.023 0.000 0.984 42 R CA -0.464 55.646 56.100 0.017 0.000 0.884 42 R CB 1.655 31.965 30.300 0.016 0.000 1.182 42 R HN 0.852 nan 8.270 nan 0.000 0.442 43 E N 0.973 121.186 120.200 0.020 0.000 2.553 43 E HA -0.199 4.150 4.350 -0.002 0.000 0.264 43 E C 0.662 177.278 176.600 0.028 0.000 1.068 43 E CA 1.136 57.550 56.400 0.023 0.000 0.774 43 E CB -1.666 28.049 29.700 0.026 0.000 1.349 43 E HN 1.155 nan 8.360 nan 0.000 0.404 44 G N -0.059 108.756 108.800 0.025 0.000 2.186 44 G HA2 -0.402 3.557 3.960 -0.002 0.000 0.266 44 G HA3 -0.402 3.557 3.960 -0.002 0.000 0.266 44 G C 0.267 175.188 174.900 0.034 0.000 0.982 44 G CA 1.289 46.404 45.100 0.026 0.000 0.670 44 G HN 0.375 nan 8.290 nan 0.000 0.533 45 K N 0.282 120.706 120.400 0.039 0.000 2.324 45 K HA 0.484 4.803 4.320 -0.002 0.000 0.253 45 K C 0.906 177.534 176.600 0.048 0.000 0.932 45 K CA -1.212 55.106 56.287 0.052 0.000 0.799 45 K CB 0.953 33.495 32.500 0.070 0.000 1.154 45 K HN 0.391 nan 8.250 nan 0.000 0.425 46 R N 2.191 122.720 120.500 0.048 0.000 2.489 46 R HA 0.124 4.463 4.340 -0.002 0.000 0.287 46 R C -0.252 176.073 176.300 0.041 0.000 1.053 46 R CA -0.578 55.544 56.100 0.036 0.000 1.036 46 R CB 0.762 31.081 30.300 0.032 0.000 0.966 46 R HN 0.259 nan 8.270 nan 0.000 0.432 47 V N 4.740 124.667 119.914 0.022 0.000 2.508 47 V HA 0.278 4.397 4.120 -0.002 0.000 0.281 47 V C -0.535 175.544 176.094 -0.025 0.000 1.041 47 V CA -0.226 62.083 62.300 0.014 0.000 1.016 47 V CB 1.156 32.983 31.823 0.006 0.000 0.984 47 V HN 0.630 nan 8.190 nan 0.000 0.478 48 V N 6.452 126.329 119.914 -0.062 0.000 2.588 48 V HA 0.701 4.819 4.120 -0.002 0.000 0.304 48 V C 0.657 176.502 176.094 -0.416 0.000 1.042 48 V CA -0.052 62.109 62.300 -0.231 0.000 0.877 48 V CB 1.623 33.283 31.823 -0.272 0.000 0.996 48 V HN 1.065 nan 8.190 nan 0.000 0.425 49 G N 2.829 111.417 108.800 -0.352 0.000 2.377 49 G HA2 0.613 4.572 3.960 -0.002 0.000 0.299 49 G HA3 0.613 4.572 3.960 -0.002 0.000 0.299 49 G C -1.528 173.159 174.900 -0.355 0.000 1.150 49 G CA -0.116 44.846 45.100 -0.229 0.000 0.847 49 G HN 0.461 nan 8.290 nan 0.000 0.501 50 Y N -0.331 120.125 120.300 0.259 0.000 2.570 50 Y HA 0.777 5.326 4.550 -0.002 0.000 0.345 50 Y C 0.673 176.717 175.900 0.240 0.000 1.014 50 Y CA -0.447 57.780 58.100 0.213 0.000 1.063 50 Y CB 2.818 41.393 38.460 0.191 0.000 1.272 50 Y HN 0.916 nan 8.280 nan 0.000 0.477 51 G N 0.692 109.647 108.800 0.257 0.000 2.547 51 G HA2 0.602 4.561 3.960 -0.002 0.000 0.291 51 G HA3 0.602 4.561 3.960 -0.002 0.000 0.291 51 G C -2.152 172.761 174.900 0.022 0.000 1.471 51 G CA -0.867 44.275 45.100 0.070 0.000 0.798 51 G HN 0.663 nan 8.290 nan 0.000 0.504 52 F N -0.761 119.109 119.950 -0.132 0.000 2.693 52 F HA 0.654 5.180 4.527 -0.002 0.000 0.309 52 F C -0.675 175.017 175.800 -0.180 0.000 1.129 52 F CA -1.634 56.241 58.000 -0.208 0.000 0.948 52 F CB 1.279 40.055 39.000 -0.373 0.000 1.315 52 F HN 0.614 nan 8.300 nan 0.000 0.447 53 N N 1.162 119.889 118.700 0.046 0.000 2.509 53 N HA 0.328 5.067 4.740 -0.002 0.000 0.287 53 N C -0.604 174.967 175.510 0.102 0.000 1.121 53 N CA -0.405 52.633 53.050 -0.020 0.000 0.977 53 N CB 1.718 40.179 38.487 -0.044 0.000 1.167 53 N HN 0.701 nan 8.380 nan 0.000 0.476 54 S N 0.809 116.567 115.700 0.097 0.000 2.587 54 S HA -0.019 4.450 4.470 -0.002 0.000 0.260 54 S C 0.710 175.323 174.600 0.022 0.000 1.353 54 S CA -0.700 57.603 58.200 0.173 0.000 0.995 54 S CB 0.006 63.409 63.200 0.337 0.000 0.912 54 S HN 0.803 nan 8.310 nan 0.000 0.568 55 N N 0.077 118.687 118.700 -0.150 0.000 2.444 55 N HA 0.273 5.012 4.740 -0.002 0.000 0.255 55 N C 0.945 176.382 175.510 -0.122 0.000 1.255 55 N CA 0.364 53.193 53.050 -0.370 0.000 0.933 55 N CB 0.466 38.271 38.487 -1.137 0.000 1.143 55 N HN 0.842 nan 8.380 nan 0.000 0.453 56 G N 0.732 109.372 108.800 -0.266 0.000 2.308 56 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.221 56 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.221 56 G C 0.838 175.504 174.900 -0.389 0.000 1.032 56 G CA -0.096 44.813 45.100 -0.318 0.000 0.623 56 G HN 0.583 nan 8.290 nan 0.000 0.506 57 R N -0.157 120.174 120.500 -0.282 0.000 2.397 57 R HA 0.490 4.828 4.340 -0.002 0.000 0.241 57 R C 0.340 176.616 176.300 -0.040 0.000 0.914 57 R CA -0.127 55.871 56.100 -0.171 0.000 1.071 57 R CB -0.399 29.795 30.300 -0.177 0.000 1.116 57 R HN 0.785 nan 8.270 nan 0.000 0.524 58 Y N -0.916 119.322 120.300 -0.104 0.000 2.507 58 Y HA -0.194 4.355 4.550 -0.002 0.000 0.021 58 Y C 1.105 176.963 175.900 -0.070 0.000 1.703 58 Y CA 0.457 58.509 58.100 -0.080 0.000 1.418 58 Y CB -1.231 37.182 38.460 -0.078 0.000 2.064 58 Y HN 0.227 nan 8.280 nan 0.000 0.254 59 G N 0.745 109.625 108.800 0.134 0.000 2.606 59 G HA2 0.445 4.404 3.960 -0.002 0.000 0.252 59 G HA3 0.445 4.404 3.960 -0.002 0.000 0.252 59 G C -0.233 174.690 174.900 0.039 0.000 1.206 59 G CA -0.558 44.573 45.100 0.052 0.000 0.861 59 G HN 0.419 nan 8.290 nan 0.000 0.561 60 Q N 0.949 120.759 119.800 0.017 0.000 2.217 60 Q HA 0.193 4.532 4.340 -0.002 0.000 0.340 60 Q C 1.665 177.677 176.000 0.019 0.000 0.893 60 Q CA 0.001 55.814 55.803 0.016 0.000 1.142 60 Q CB 0.742 29.491 28.738 0.018 0.000 1.288 60 Q HN 0.714 nan 8.270 nan 0.000 0.426 61 G N 0.866 109.671 108.800 0.009 0.000 2.491 61 G HA2 -0.296 3.662 3.960 -0.002 0.000 0.218 61 G HA3 -0.296 3.662 3.960 -0.002 0.000 0.218 61 G C 1.262 176.159 174.900 -0.005 0.000 1.180 61 G CA 1.119 46.222 45.100 0.004 0.000 0.774 61 G HN 0.516 nan 8.290 nan 0.000 0.562 62 G N 0.898 109.689 108.800 -0.016 0.000 2.514 62 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.217 62 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.217 62 G C 1.849 176.718 174.900 -0.051 0.000 1.198 62 G CA 0.968 46.047 45.100 -0.034 0.000 0.780 62 G HN 0.425 nan 8.290 nan 0.000 0.565 63 L N 0.142 121.343 121.223 -0.037 0.000 2.046 63 L HA -0.058 4.281 4.340 -0.002 0.000 0.208 63 L C 2.935 179.765 176.870 -0.066 0.000 1.077 63 L CA 0.771 55.568 54.840 -0.071 0.000 0.747 63 L CB -0.389 41.703 42.059 0.055 0.000 0.896 63 L HN 0.231 nan 8.230 nan 0.000 0.432 64 I N -0.636 119.968 120.570 0.057 0.000 2.163 64 I HA -0.320 3.849 4.170 -0.002 0.000 0.243 64 I C 2.803 178.928 176.117 0.014 0.000 1.085 64 I CA 1.408 62.769 61.300 0.102 0.000 1.347 64 I CB -0.326 37.724 38.000 0.084 0.000 1.044 64 I HN 0.211 nan 8.210 nan 0.000 0.408 65 R N 0.614 121.102 120.500 -0.020 0.000 2.057 65 R HA -0.127 4.212 4.340 -0.002 0.000 0.229 65 R C 2.166 178.421 176.300 -0.075 0.000 1.136 65 R CA 1.450 57.529 56.100 -0.035 0.000 0.952 65 R CB -0.179 30.104 30.300 -0.029 0.000 0.848 65 R HN 0.419 nan 8.270 nan 0.000 0.430 66 E N -0.560 119.574 120.200 -0.111 0.000 2.285 66 E HA -0.045 4.304 4.350 -0.002 0.000 0.194 66 E C 1.897 178.364 176.600 -0.222 0.000 0.997 66 E CA 0.565 56.881 56.400 -0.140 0.000 0.845 66 E CB 0.331 29.956 29.700 -0.125 0.000 0.782 66 E HN 0.170 nan 8.360 nan 0.000 0.491 67 R N -0.836 119.438 120.500 -0.377 0.000 2.197 67 R HA 0.142 4.481 4.340 -0.002 0.000 0.188 67 R C 1.769 177.724 176.300 -0.576 0.000 1.015 67 R CA 0.472 56.200 56.100 -0.619 0.000 1.132 67 R CB -0.025 29.594 30.300 -1.135 0.000 1.134 67 R HN 0.121 nan 8.270 nan 0.000 0.560 68 F N 0.847 120.773 119.950 -0.040 0.000 2.274 68 F HA 0.287 4.813 4.527 -0.001 0.000 0.288 68 F C 2.460 178.237 175.800 -0.039 0.000 1.069 68 F CA 0.608 58.579 58.000 -0.049 0.000 1.343 68 F CB -1.131 37.836 39.000 -0.055 0.000 1.089 68 F HN -0.007 nan 8.300 nan 0.000 0.517 69 A N 0.469 123.362 122.820 0.121 0.000 1.978 69 A HA -0.189 4.130 4.320 -0.002 0.000 0.220 69 A C 2.370 179.970 177.584 0.025 0.000 1.170 69 A CA 2.208 54.284 52.037 0.065 0.000 0.636 69 A CB -1.195 17.830 19.000 0.043 0.000 0.810 69 A HN 0.436 nan 8.150 nan 0.000 0.448 70 S N 0.047 115.743 115.700 -0.006 0.000 2.338 70 S HA -0.195 4.274 4.470 -0.002 0.000 0.218 70 S C 2.022 176.616 174.600 -0.009 0.000 1.032 70 S CA 1.120 59.308 58.200 -0.021 0.000 0.999 70 S CB -0.594 62.575 63.200 -0.052 0.000 0.905 70 S HN 0.588 nan 8.310 nan 0.000 0.439 71 R N 1.044 121.540 120.500 -0.007 0.000 2.119 71 R HA -0.045 4.294 4.340 -0.002 0.000 0.246 71 R C 2.393 178.703 176.300 0.016 0.000 1.146 71 R CA 2.017 58.121 56.100 0.006 0.000 0.962 71 R CB -0.845 29.471 30.300 0.027 0.000 0.863 71 R HN 0.518 nan 8.270 nan 0.000 0.442 72 I N 0.609 121.196 120.570 0.029 0.000 2.286 72 I HA -0.279 3.890 4.170 -0.002 0.000 0.248 72 I C 2.159 178.282 176.117 0.010 0.000 1.115 72 I CA 1.244 62.557 61.300 0.022 0.000 1.392 72 I CB -0.234 37.784 38.000 0.030 0.000 1.065 72 I HN 0.180 nan 8.210 nan 0.000 0.418 73 L N 0.129 121.356 121.223 0.008 0.000 2.179 73 L HA -0.103 4.235 4.340 -0.002 0.000 0.208 73 L C 2.138 179.007 176.870 -0.002 0.000 1.096 73 L CA 1.096 55.937 54.840 0.001 0.000 0.779 73 L CB -0.363 41.696 42.059 0.000 0.000 0.922 73 L HN 0.225 nan 8.230 nan 0.000 0.443 74 E N 0.515 120.713 120.200 -0.003 0.000 2.482 74 E HA 0.066 4.415 4.350 -0.002 0.000 0.196 74 E C 0.832 177.430 176.600 -0.003 0.000 1.047 74 E CA 0.016 56.413 56.400 -0.005 0.000 0.869 74 E CB 0.111 29.806 29.700 -0.009 0.000 0.836 74 E HN 0.391 nan 8.360 nan 0.000 0.520 75 A N 1.943 124.763 122.820 -0.001 0.000 2.425 75 A HA 0.019 4.338 4.320 -0.002 0.000 0.242 75 A C -0.044 177.539 177.584 -0.002 0.000 1.077 75 A CA -0.412 51.625 52.037 0.000 0.000 0.781 75 A CB 0.337 19.339 19.000 0.003 0.000 1.020 75 A HN 0.017 nan 8.150 nan 0.000 0.494 76 D N 2.326 122.726 120.400 -0.001 0.000 2.338 76 D HA 0.194 4.833 4.640 -0.002 0.000 0.255 76 D C -1.116 175.182 176.300 -0.004 0.000 1.237 76 D CA -1.796 52.202 54.000 -0.003 0.000 0.883 76 D CB 0.791 41.590 40.800 -0.002 0.000 1.087 76 D HN 0.183 nan 8.370 nan 0.000 0.485 77 P HA -0.233 nan 4.420 nan 0.000 0.217 77 P C 0.945 178.239 177.300 -0.011 0.000 1.148 77 P CA 1.218 64.313 63.100 -0.009 0.000 0.834 77 P CB 0.308 32.002 31.700 -0.009 0.000 0.783 78 K N 0.034 120.429 120.400 -0.008 0.000 2.211 78 K HA -0.076 4.243 4.320 -0.002 0.000 0.203 78 K C 1.798 178.393 176.600 -0.009 0.000 1.050 78 K CA 1.013 57.295 56.287 -0.009 0.000 0.945 78 K CB -0.110 32.386 32.500 -0.007 0.000 0.732 78 K HN 0.229 nan 8.250 nan 0.000 0.451 79 K N 0.641 121.037 120.400 -0.007 0.000 2.476 79 K HA 0.104 4.423 4.320 -0.002 0.000 0.196 79 K C 0.773 177.369 176.600 -0.006 0.000 1.025 79 K CA 0.172 56.457 56.287 -0.004 0.000 1.138 79 K CB 0.351 32.851 32.500 -0.000 0.000 0.860 79 K HN 0.081 nan 8.250 nan 0.000 0.515 80 L N 1.136 122.351 121.223 -0.012 0.000 3.014 80 L HA 0.294 4.633 4.340 -0.002 0.000 0.263 80 L C -0.228 176.622 176.870 -0.033 0.000 1.207 80 L CA -0.147 54.681 54.840 -0.019 0.000 1.017 80 L CB 0.181 42.229 42.059 -0.019 0.000 1.360 80 L HN 0.025 nan 8.230 nan 0.000 0.560 81 L N -0.276 120.930 121.223 -0.029 0.000 2.313 81 L HA 0.446 4.785 4.340 -0.002 0.000 0.268 81 L C 0.075 176.924 176.870 -0.035 0.000 1.010 81 L CA -0.999 53.820 54.840 -0.035 0.000 0.814 81 L CB 1.201 43.244 42.059 -0.027 0.000 1.304 81 L HN 0.141 nan 8.230 nan 0.000 0.441 82 N N -0.405 118.271 118.700 -0.040 0.000 2.322 82 N HA 0.028 4.767 4.740 -0.002 0.000 0.270 82 N C 0.545 176.040 175.510 -0.024 0.000 1.286 82 N CA -0.455 52.573 53.050 -0.036 0.000 0.948 82 N CB 0.296 38.760 38.487 -0.039 0.000 1.164 82 N HN 0.455 nan 8.380 nan 0.000 0.551 83 E N -0.555 119.633 120.200 -0.020 0.000 2.038 83 E HA -0.208 4.141 4.350 -0.002 0.000 0.195 83 E C 1.810 178.402 176.600 -0.013 0.000 1.000 83 E CA 1.927 58.318 56.400 -0.015 0.000 0.803 83 E CB -0.842 28.851 29.700 -0.012 0.000 0.750 83 E HN 0.726 nan 8.360 nan 0.000 0.448 84 A N -0.017 122.795 122.820 -0.014 0.000 2.070 84 A HA 0.026 4.345 4.320 -0.002 0.000 0.220 84 A C 1.875 179.451 177.584 -0.013 0.000 1.159 84 A CA 1.646 53.676 52.037 -0.012 0.000 0.656 84 A CB -0.568 18.426 19.000 -0.011 0.000 0.800 84 A HN 0.372 nan 8.150 nan 0.000 0.453 85 G N -0.042 108.749 108.800 -0.016 0.000 2.153 85 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.252 85 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.252 85 G C 0.233 175.122 174.900 -0.017 0.000 0.994 85 G CA 1.138 46.228 45.100 -0.016 0.000 0.698 85 G HN 0.904 nan 8.290 nan 0.000 0.521 86 D N -0.991 119.398 120.400 -0.018 0.000 2.369 86 D HA 0.292 4.931 4.640 -0.002 0.000 0.211 86 D C 0.677 176.964 176.300 -0.022 0.000 1.077 86 D CA 0.065 54.055 54.000 -0.016 0.000 0.842 86 D CB 0.414 41.206 40.800 -0.013 0.000 0.947 86 D HN 0.285 nan 8.370 nan 0.000 0.509 87 N N -0.263 118.419 118.700 -0.030 0.000 2.823 87 N HA 0.280 5.019 4.740 -0.002 0.000 0.251 87 N C -1.529 173.946 175.510 -0.057 0.000 1.392 87 N CA -0.632 52.393 53.050 -0.042 0.000 0.864 87 N CB 1.505 39.966 38.487 -0.043 0.000 1.481 87 N HN -0.066 nan 8.380 nan 0.000 0.508 88 L N 0.802 121.980 121.223 -0.075 0.000 2.439 88 L HA 0.215 4.554 4.340 -0.002 0.000 0.269 88 L C 0.375 177.161 176.870 -0.139 0.000 1.179 88 L CA -0.137 54.646 54.840 -0.096 0.000 0.828 88 L CB 0.374 42.369 42.059 -0.106 0.000 1.106 88 L HN 0.468 nan 8.230 nan 0.000 0.467 89 D N 3.634 123.957 120.400 -0.128 0.000 2.412 89 D HA 0.213 4.852 4.640 -0.002 0.000 0.224 89 D C -1.818 174.359 176.300 -0.205 0.000 1.093 89 D CA -2.072 51.837 54.000 -0.153 0.000 0.850 89 D CB 1.874 42.623 40.800 -0.085 0.000 1.046 89 D HN 0.143 nan 8.370 nan 0.000 0.507 90 P HA -0.154 nan 4.420 nan 0.000 0.215 90 P C 0.817 178.031 177.300 -0.142 0.000 1.163 90 P CA 1.089 63.884 63.100 -0.508 0.000 0.894 90 P CB 0.372 31.286 31.700 -1.309 0.000 0.791 91 D N -0.691 119.661 120.400 -0.079 0.000 2.178 91 D HA -0.142 4.497 4.640 -0.002 0.000 0.201 91 D C 1.752 178.123 176.300 0.118 0.000 0.980 91 D CA 1.109 55.142 54.000 0.055 0.000 0.842 91 D CB -0.221 40.583 40.800 0.008 0.000 0.948 91 D HN 0.315 nan 8.370 nan 0.000 0.472 92 K N 0.464 120.889 120.400 0.041 0.000 2.103 92 K HA -0.039 4.280 4.320 -0.002 0.000 0.204 92 K C 2.244 178.884 176.600 0.066 0.000 1.052 92 K CA 0.397 56.714 56.287 0.050 0.000 0.945 92 K CB 0.128 32.632 32.500 0.006 0.000 0.722 92 K HN -0.020 nan 8.250 nan 0.000 0.443 93 V N 0.146 120.088 119.914 0.046 0.000 2.358 93 V HA -0.221 3.898 4.120 -0.002 0.000 0.246 93 V C 1.893 178.045 176.094 0.097 0.000 1.047 93 V CA 1.511 63.837 62.300 0.043 0.000 1.035 93 V CB -0.491 31.333 31.823 0.001 0.000 0.658 93 V HN 0.449 nan 8.190 nan 0.000 0.452 94 W N 1.032 122.321 121.300 -0.018 0.000 2.333 94 W HA -0.227 4.432 4.660 -0.001 0.000 0.316 94 W C 2.549 179.076 176.519 0.014 0.000 1.215 94 W CA 2.464 59.816 57.345 0.011 0.000 1.278 94 W CB -0.425 29.057 29.460 0.036 0.000 1.154 94 W HN 0.186 nan 8.180 nan 0.000 0.486 95 A N 0.479 123.506 122.820 0.345 0.000 1.940 95 A HA -0.148 4.171 4.320 -0.002 0.000 0.219 95 A C 2.044 179.644 177.584 0.027 0.000 1.176 95 A CA 2.706 54.863 52.037 0.201 0.000 0.631 95 A CB -1.577 17.543 19.000 0.201 0.000 0.814 95 A HN 0.435 nan 8.150 nan 0.000 0.446 96 A N 0.529 123.368 122.820 0.031 0.000 1.908 96 A HA -0.173 4.146 4.320 -0.002 0.000 0.218 96 A C 2.269 179.845 177.584 -0.013 0.000 1.181 96 A CA 2.108 54.150 52.037 0.009 0.000 0.627 96 A CB -0.685 18.325 19.000 0.016 0.000 0.818 96 A HN 0.860 nan 8.150 nan 0.000 0.445 97 M N -3.244 116.320 119.600 -0.059 0.000 2.595 97 M HA 0.242 4.721 4.480 -0.002 0.000 0.248 97 M C 1.064 177.349 176.300 -0.025 0.000 1.119 97 M CA 0.948 56.249 55.300 0.001 0.000 1.079 97 M CB 0.031 32.630 32.600 -0.002 0.000 1.472 97 M HN 0.112 nan 8.290 nan 0.000 0.501 98 M N 2.141 121.603 119.600 -0.230 0.000 2.431 98 M HA 0.381 4.860 4.480 -0.002 0.000 0.237 98 M C 0.582 176.838 176.300 -0.073 0.000 1.130 98 M CA -0.424 54.722 55.300 -0.257 0.000 1.002 98 M CB -0.602 31.601 32.600 -0.661 0.000 1.524 98 M HN 0.415 nan 8.290 nan 0.000 0.482 99 I N -0.421 120.136 120.570 -0.021 0.000 2.692 99 I HA 0.117 4.286 4.170 -0.002 0.000 0.284 99 I C 0.188 176.315 176.117 0.016 0.000 1.159 99 I CA -0.000 61.302 61.300 0.004 0.000 1.423 99 I CB 0.216 38.221 38.000 0.008 0.000 1.380 99 I HN 0.286 nan 8.210 nan 0.000 0.580 100 N N 2.156 120.865 118.700 0.015 0.000 2.776 100 N HA -0.166 4.573 4.740 -0.002 0.000 0.250 100 N C -0.807 174.718 175.510 0.025 0.000 1.112 100 N CA 0.926 53.985 53.050 0.014 0.000 0.733 100 N CB -0.998 37.491 38.487 0.002 0.000 1.097 100 N HN 0.720 nan 8.380 nan 0.000 0.558 101 E N 0.960 121.182 120.200 0.038 0.000 2.113 101 E HA 0.266 4.614 4.350 -0.002 0.000 0.273 101 E C 0.345 176.971 176.600 0.044 0.000 0.924 101 E CA -0.350 56.086 56.400 0.060 0.000 0.764 101 E CB 1.323 31.077 29.700 0.089 0.000 1.104 101 E HN 0.140 nan 8.360 nan 0.000 0.406 102 K N 3.231 123.653 120.400 0.036 0.000 2.258 102 K HA 0.218 4.537 4.320 -0.002 0.000 0.264 102 K C -1.810 174.801 176.600 0.018 0.000 1.007 102 K CA -1.230 55.071 56.287 0.023 0.000 0.941 102 K CB 0.160 32.667 32.500 0.011 0.000 0.966 102 K HN 0.312 nan 8.250 nan 0.000 0.480 103 P HA 0.038 nan 4.420 nan 0.000 0.271 103 P C 0.281 177.530 177.300 -0.084 0.000 1.233 103 P CA 0.023 63.127 63.100 0.007 0.000 0.789 103 P CB 0.425 32.144 31.700 0.031 0.000 0.951 104 G N -0.169 108.502 108.800 -0.214 0.000 2.750 104 G HA2 0.177 4.136 3.960 -0.002 0.000 0.228 104 G HA3 0.177 4.136 3.960 -0.002 0.000 0.228 104 G C 0.442 175.043 174.900 -0.499 0.000 1.367 104 G CA 0.304 45.185 45.100 -0.366 0.000 0.871 104 G HN 1.260 nan 8.290 nan 0.000 0.560 105 G N -1.509 107.114 108.800 -0.295 0.000 2.323 105 G HA2 -0.143 3.816 3.960 -0.002 0.000 0.292 105 G HA3 -0.143 3.816 3.960 -0.002 0.000 0.292 105 G C 0.336 175.186 174.900 -0.084 0.000 1.040 105 G CA 1.056 46.074 45.100 -0.136 0.000 0.942 105 G HN 1.681 nan 8.290 nan 0.000 0.506 106 H N 0.443 119.634 119.070 0.201 0.000 3.195 106 H HA 0.388 4.943 4.556 -0.002 0.000 0.241 106 H C 1.274 176.744 175.328 0.235 0.000 1.823 106 H CA 0.738 56.965 56.048 0.298 0.000 1.466 106 H CB -0.017 29.968 29.762 0.372 0.000 1.819 106 H HN 0.475 nan 8.280 nan 0.000 0.575 107 G N 1.273 110.181 108.800 0.180 0.000 3.198 107 G HA2 -0.006 3.953 3.960 -0.002 0.000 0.203 107 G HA3 -0.006 3.953 3.960 -0.002 0.000 0.203 107 G C 1.043 175.866 174.900 -0.129 0.000 1.950 107 G CA -0.167 44.971 45.100 0.064 0.000 0.798 107 G HN 0.274 nan 8.290 nan 0.000 0.720 108 E N 0.286 120.435 120.200 -0.084 0.000 2.106 108 E HA -0.063 4.286 4.350 -0.002 0.000 0.192 108 E C 2.553 179.085 176.600 -0.113 0.000 0.984 108 E CA 1.096 57.426 56.400 -0.117 0.000 0.806 108 E CB -0.114 29.561 29.700 -0.043 0.000 0.750 108 E HN 0.501 nan 8.360 nan 0.000 0.458 109 R N 0.460 120.950 120.500 -0.017 0.000 2.159 109 R HA -0.101 4.238 4.340 -0.002 0.000 0.237 109 R C 2.015 178.147 176.300 -0.279 0.000 1.131 109 R CA 1.650 57.792 56.100 0.070 0.000 0.982 109 R CB -0.634 29.849 30.300 0.304 0.000 0.868 109 R HN 0.174 nan 8.270 nan 0.000 0.453 110 S N 0.444 115.813 115.700 -0.551 0.000 2.423 110 S HA -0.037 4.432 4.470 -0.002 0.000 0.231 110 S C 1.962 176.179 174.600 -0.638 0.000 1.014 110 S CA 0.908 58.388 58.200 -1.200 0.000 0.965 110 S CB -0.131 62.427 63.200 -1.071 0.000 0.785 110 S HN 0.178 nan 8.310 nan 0.000 0.495 111 V N 2.095 121.747 119.914 -0.436 0.000 2.407 111 V HA 0.055 4.174 4.120 -0.002 0.000 0.245 111 V C 3.107 179.093 176.094 -0.180 0.000 1.041 111 V CA 1.313 63.438 62.300 -0.292 0.000 1.040 111 V CB -1.383 30.282 31.823 -0.264 0.000 0.671 111 V HN 0.626 nan 8.190 nan 0.000 0.455 112 A N 0.203 122.942 122.820 -0.135 0.000 1.858 112 A HA -0.163 4.156 4.320 -0.002 0.000 0.216 112 A C 2.381 179.889 177.584 -0.127 0.000 1.190 112 A CA 2.213 54.231 52.037 -0.032 0.000 0.617 112 A CB -0.782 18.328 19.000 0.184 0.000 0.827 112 A HN 0.312 nan 8.150 nan 0.000 0.443 113 V N 0.011 119.718 119.914 -0.345 0.000 2.343 113 V HA -0.163 3.955 4.120 -0.002 0.000 0.247 113 V C 2.810 178.859 176.094 -0.074 0.000 1.051 113 V CA 1.884 63.973 62.300 -0.352 0.000 1.036 113 V CB -1.504 30.050 31.823 -0.449 0.000 0.654 113 V HN 0.629 nan 8.190 nan 0.000 0.451 114 G N -0.942 107.815 108.800 -0.073 0.000 2.440 114 G HA2 -0.320 3.638 3.960 -0.002 0.000 0.218 114 G HA3 -0.320 3.638 3.960 -0.002 0.000 0.218 114 G C 1.796 176.695 174.900 -0.001 0.000 1.154 114 G CA 1.610 46.722 45.100 0.019 0.000 0.767 114 G HN 0.450 nan 8.290 nan 0.000 0.552 115 T N 0.154 114.679 114.554 -0.049 0.000 2.904 115 T HA 0.045 4.394 4.350 -0.002 0.000 0.267 115 T C 2.436 177.140 174.700 0.007 0.000 1.059 115 T CA 0.873 62.941 62.100 -0.053 0.000 1.137 115 T CB -0.208 68.625 68.868 -0.057 0.000 0.879 115 T HN 0.264 nan 8.240 nan 0.000 0.467 116 I N 1.299 121.884 120.570 0.025 0.000 2.252 116 I HA -0.100 4.069 4.170 -0.002 0.000 0.245 116 I C 2.570 178.747 176.117 0.100 0.000 1.102 116 I CA 1.565 62.898 61.300 0.054 0.000 1.385 116 I CB -0.402 37.623 38.000 0.041 0.000 1.064 116 I HN 0.386 nan 8.210 nan 0.000 0.414 117 D N 1.216 121.704 120.400 0.146 0.000 2.149 117 D HA -0.275 4.364 4.640 -0.002 0.000 0.198 117 D C 2.244 178.745 176.300 0.335 0.000 0.990 117 D CA 1.512 55.683 54.000 0.285 0.000 0.839 117 D CB -0.010 41.026 40.800 0.394 0.000 0.948 117 D HN 0.301 nan 8.370 nan 0.000 0.460 118 M N 0.493 120.208 119.600 0.192 0.000 2.065 118 M HA -0.203 4.276 4.480 -0.002 0.000 0.259 118 M C 2.302 178.729 176.300 0.211 0.000 1.069 118 M CA 2.105 57.496 55.300 0.153 0.000 1.110 118 M CB -0.125 32.473 32.600 -0.003 0.000 1.328 118 M HN 0.091 nan 8.290 nan 0.000 0.405 119 A N -0.494 122.425 122.820 0.166 0.000 1.902 119 A HA -0.122 4.197 4.320 -0.002 0.000 0.217 119 A C 2.037 179.689 177.584 0.113 0.000 1.181 119 A CA 1.860 53.985 52.037 0.147 0.000 0.623 119 A CB -1.148 17.907 19.000 0.091 0.000 0.818 119 A HN 0.441 nan 8.150 nan 0.000 0.443 120 V N -2.143 117.834 119.914 0.104 0.000 2.287 120 V HA -0.306 3.813 4.120 -0.002 0.000 0.248 120 V C 2.273 178.370 176.094 0.005 0.000 1.053 120 V CA 2.016 64.327 62.300 0.017 0.000 1.027 120 V CB -1.051 30.753 31.823 -0.033 0.000 0.646 120 V HN 0.802 nan 8.190 nan 0.000 0.447 121 W N 0.234 121.557 121.300 0.038 0.000 2.402 121 W HA -0.128 4.531 4.660 -0.002 0.000 0.286 121 W C 2.341 178.868 176.519 0.014 0.000 1.221 121 W CA 1.512 58.874 57.345 0.027 0.000 1.257 121 W CB -0.434 29.042 29.460 0.027 0.000 1.120 121 W HN 0.319 nan 8.180 nan 0.000 0.551 122 D N -0.113 120.433 120.400 0.243 0.000 2.097 122 D HA -0.190 4.448 4.640 -0.002 0.000 0.195 122 D C 2.195 178.550 176.300 0.093 0.000 0.989 122 D CA 2.116 56.207 54.000 0.152 0.000 0.827 122 D CB -0.447 40.465 40.800 0.188 0.000 0.966 122 D HN -0.007 nan 8.370 nan 0.000 0.456 123 A N -0.073 122.780 122.820 0.054 0.000 1.877 123 A HA -0.112 4.207 4.320 -0.002 0.000 0.216 123 A C 2.585 180.170 177.584 0.001 0.000 1.186 123 A CA 1.749 53.789 52.037 0.005 0.000 0.620 123 A CB -0.966 18.017 19.000 -0.028 0.000 0.822 123 A HN 0.196 nan 8.150 nan 0.000 0.443 124 V N 0.029 119.934 119.914 -0.015 0.000 2.282 124 V HA -0.317 3.802 4.120 -0.002 0.000 0.249 124 V C 3.055 179.156 176.094 0.012 0.000 1.057 124 V CA 2.192 64.469 62.300 -0.038 0.000 1.032 124 V CB -1.329 30.416 31.823 -0.131 0.000 0.645 124 V HN 0.634 nan 8.190 nan 0.000 0.447 125 A N -0.494 122.364 122.820 0.063 0.000 1.902 125 A HA -0.228 4.091 4.320 -0.002 0.000 0.217 125 A C 2.296 179.891 177.584 0.018 0.000 1.181 125 A CA 1.951 54.020 52.037 0.053 0.000 0.623 125 A CB -0.420 18.622 19.000 0.070 0.000 0.818 125 A HN 0.563 nan 8.150 nan 0.000 0.443 126 K N -0.418 119.996 120.400 0.022 0.000 2.057 126 K HA -0.020 4.298 4.320 -0.002 0.000 0.207 126 K C 1.744 178.348 176.600 0.006 0.000 1.049 126 K CA 1.495 57.791 56.287 0.015 0.000 0.931 126 K CB -0.351 32.164 32.500 0.026 0.000 0.714 126 K HN 0.515 nan 8.250 nan 0.000 0.440 127 I N 0.866 121.437 120.570 0.001 0.000 2.361 127 I HA -0.237 3.932 4.170 -0.002 0.000 0.251 127 I C 2.144 178.257 176.117 -0.006 0.000 1.133 127 I CA 0.920 62.217 61.300 -0.005 0.000 1.413 127 I CB -0.201 37.789 38.000 -0.015 0.000 1.073 127 I HN 0.145 nan 8.210 nan 0.000 0.424 128 A N 0.201 123.019 122.820 -0.005 0.000 2.218 128 A HA 0.300 4.618 4.320 -0.002 0.000 0.209 128 A C 1.830 179.409 177.584 -0.009 0.000 1.168 128 A CA 0.687 52.720 52.037 -0.006 0.000 0.804 128 A CB -0.501 18.498 19.000 -0.001 0.000 0.834 128 A HN 0.523 nan 8.150 nan 0.000 0.482 129 G N -0.345 108.450 108.800 -0.009 0.000 2.198 129 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.260 129 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.260 129 G C 0.054 174.936 174.900 -0.030 0.000 1.025 129 G CA 0.885 45.977 45.100 -0.014 0.000 0.769 129 G HN 0.627 nan 8.290 nan 0.000 0.507 130 K N -0.497 119.877 120.400 -0.043 0.000 2.400 130 K HA 0.553 4.872 4.320 -0.002 0.000 0.246 130 K C -3.027 173.497 176.600 -0.127 0.000 0.995 130 K CA -2.376 53.858 56.287 -0.088 0.000 0.840 130 K CB 2.418 34.865 32.500 -0.088 0.000 1.293 130 K HN -0.098 nan 8.250 nan 0.000 0.445 131 P HA 0.030 nan 4.420 nan 0.000 0.280 131 P C 0.439 177.546 177.300 -0.322 0.000 1.244 131 P CA -0.398 62.510 63.100 -0.321 0.000 0.784 131 P CB 0.590 31.904 31.700 -0.644 0.000 0.913 132 L N 5.176 126.326 121.223 -0.121 0.000 2.034 132 L HA -0.226 4.113 4.340 -0.002 0.000 0.217 132 L C 1.827 178.681 176.870 -0.027 0.000 1.077 132 L CA 2.167 56.995 54.840 -0.019 0.000 0.769 132 L CB -1.605 40.477 42.059 0.037 0.000 0.890 132 L HN 0.444 nan 8.230 nan 0.000 0.435 133 F N -1.217 118.725 119.950 -0.015 0.000 2.216 133 F HA -0.083 4.443 4.527 -0.002 0.000 0.300 133 F C 2.213 178.017 175.800 0.006 0.000 1.085 133 F CA 0.928 58.915 58.000 -0.021 0.000 1.326 133 F CB -0.902 38.086 39.000 -0.020 0.000 1.027 133 F HN -0.058 nan 8.300 nan 0.000 0.497 134 R N 0.884 121.036 120.500 -0.580 0.000 2.073 134 R HA -0.025 4.314 4.340 -0.002 0.000 0.229 134 R C 2.248 178.493 176.300 -0.092 0.000 1.120 134 R CA 1.181 57.094 56.100 -0.310 0.000 0.967 134 R CB -1.313 28.720 30.300 -0.445 0.000 0.862 134 R HN 0.403 nan 8.270 nan 0.000 0.436 135 L N 1.234 122.406 121.223 -0.084 0.000 2.046 135 L HA -0.101 4.238 4.340 -0.002 0.000 0.208 135 L C 2.162 179.093 176.870 0.102 0.000 1.077 135 L CA 1.487 56.342 54.840 0.027 0.000 0.747 135 L CB -0.579 41.517 42.059 0.062 0.000 0.896 135 L HN 0.098 nan 8.230 nan 0.000 0.432 136 L N -1.002 120.277 121.223 0.094 0.000 1.994 136 L HA -0.210 4.129 4.340 -0.002 0.000 0.208 136 L C 2.636 179.596 176.870 0.150 0.000 1.071 136 L CA 1.374 56.283 54.840 0.116 0.000 0.745 136 L CB -0.730 41.325 42.059 -0.007 0.000 0.892 136 L HN 0.395 nan 8.230 nan 0.000 0.431 137 A N -0.398 122.483 122.820 0.102 0.000 1.883 137 A HA -0.273 4.046 4.320 -0.002 0.000 0.217 137 A C 2.091 179.757 177.584 0.135 0.000 1.186 137 A CA 1.932 54.035 52.037 0.110 0.000 0.624 137 A CB -0.566 18.500 19.000 0.110 0.000 0.822 137 A HN 0.475 nan 8.150 nan 0.000 0.444 138 E N -0.628 119.635 120.200 0.106 0.000 2.023 138 E HA -0.233 4.115 4.350 -0.002 0.000 0.196 138 E C 2.294 178.958 176.600 0.106 0.000 1.003 138 E CA 1.460 57.912 56.400 0.087 0.000 0.809 138 E CB -0.205 29.530 29.700 0.059 0.000 0.755 138 E HN 0.555 nan 8.360 nan 0.000 0.449 139 R N -0.337 120.248 120.500 0.141 0.000 2.159 139 R HA -0.145 4.194 4.340 -0.002 0.000 0.237 139 R C 1.639 177.968 176.300 0.048 0.000 1.131 139 R CA 1.210 57.379 56.100 0.115 0.000 0.982 139 R CB -0.202 30.207 30.300 0.182 0.000 0.868 139 R HN 0.276 nan 8.270 nan 0.000 0.453 140 H N -1.386 117.715 119.070 0.050 0.000 2.551 140 H HA 0.223 4.778 4.556 -0.002 0.000 0.271 140 H C 0.774 176.123 175.328 0.036 0.000 0.984 140 H CA 0.534 56.606 56.048 0.041 0.000 1.164 140 H CB 0.888 30.675 29.762 0.042 0.000 1.437 140 H HN 0.352 nan 8.280 nan 0.000 0.550 141 G N 1.023 109.898 108.800 0.124 0.000 2.298 141 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.287 141 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.287 141 G C 0.090 175.043 174.900 0.088 0.000 1.075 141 G CA 0.529 45.678 45.100 0.082 0.000 0.960 141 G HN 0.559 nan 8.290 nan 0.000 0.502 142 V N -4.920 115.056 119.914 0.102 0.000 3.182 142 V HA 0.950 5.069 4.120 -0.002 0.000 0.308 142 V C -0.488 175.654 176.094 0.081 0.000 1.240 142 V CA -1.918 60.434 62.300 0.086 0.000 1.063 142 V CB 2.147 34.024 31.823 0.091 0.000 1.076 142 V HN 0.135 nan 8.190 nan 0.000 0.446 143 K N 1.435 121.879 120.400 0.073 0.000 2.159 143 K HA 0.843 5.162 4.320 -0.002 0.000 0.266 143 K C 0.209 176.865 176.600 0.093 0.000 0.975 143 K CA 0.061 56.395 56.287 0.079 0.000 0.865 143 K CB 1.744 34.284 32.500 0.066 0.000 1.087 143 K HN 1.165 nan 8.250 nan 0.000 0.446 144 A N 2.302 125.200 122.820 0.129 0.000 2.251 144 A HA 0.343 4.662 4.320 -0.002 0.000 0.278 144 A C 0.032 177.684 177.584 0.114 0.000 1.206 144 A CA -0.220 51.913 52.037 0.159 0.000 0.822 144 A CB 0.246 19.445 19.000 0.332 0.000 1.187 144 A HN 0.767 nan 8.150 nan 0.000 0.504 145 N N -0.387 118.354 118.700 0.067 0.000 2.747 145 N HA 0.174 4.912 4.740 -0.002 0.000 0.262 145 N C -2.503 172.967 175.510 -0.067 0.000 1.261 145 N CA -1.112 51.953 53.050 0.025 0.000 0.809 145 N CB 1.605 40.115 38.487 0.038 0.000 1.450 145 N HN 0.207 nan 8.380 nan 0.000 0.560 146 P HA -0.157 nan 4.420 nan 0.000 0.218 146 P C 0.272 177.486 177.300 -0.143 0.000 1.146 146 P CA 0.698 63.625 63.100 -0.288 0.000 0.813 146 P CB 0.396 31.984 31.700 -0.187 0.000 0.778 147 R N 0.971 121.450 120.500 -0.035 0.000 2.413 147 R HA 0.255 4.594 4.340 -0.002 0.000 0.333 147 R C -0.851 175.532 176.300 0.139 0.000 1.074 147 R CA 0.008 56.139 56.100 0.052 0.000 0.982 147 R CB -0.209 30.120 30.300 0.049 0.000 0.981 147 R HN -0.103 nan 8.270 nan 0.000 0.452 148 V N 6.572 126.565 119.914 0.132 0.000 2.495 148 V HA 0.249 4.368 4.120 -0.002 0.000 0.298 148 V C -0.226 175.921 176.094 0.088 0.000 1.031 148 V CA -0.899 61.479 62.300 0.131 0.000 0.871 148 V CB 1.316 33.165 31.823 0.043 0.000 0.988 148 V HN 0.596 nan 8.190 nan 0.000 0.432 149 F N 6.726 126.599 119.950 -0.129 0.000 2.484 149 F HA 0.582 5.108 4.527 -0.002 0.000 0.360 149 F C 0.018 175.724 175.800 -0.155 0.000 1.101 149 F CA -0.014 57.724 58.000 -0.437 0.000 1.251 149 F CB 0.921 39.721 39.000 -0.333 0.000 1.132 149 F HN 0.396 nan 8.300 nan 0.000 0.570 150 V N 4.471 123.749 119.914 -1.060 0.000 2.925 150 V HA 0.610 4.729 4.120 -0.002 0.000 0.311 150 V C -1.565 173.949 176.094 -0.966 0.000 1.104 150 V CA -1.035 60.795 62.300 -0.784 0.000 0.954 150 V CB 1.108 32.834 31.823 -0.162 0.000 1.022 150 V HN 0.907 nan 8.190 nan 0.000 0.427 151 Y N 1.766 121.521 120.300 -0.908 0.000 2.536 151 Y HA 0.963 5.512 4.550 -0.002 0.000 0.347 151 Y C -0.081 175.242 175.900 -0.961 0.000 1.000 151 Y CA -1.060 56.539 58.100 -0.835 0.000 1.051 151 Y CB 1.766 39.828 38.460 -0.663 0.000 1.259 151 Y HN 1.068 nan 8.280 nan 0.000 0.468 152 A N 2.395 124.592 122.820 -1.039 0.000 2.289 152 A HA 0.775 5.094 4.320 -0.002 0.000 0.298 152 A C -0.400 176.701 177.584 -0.805 0.000 1.208 152 A CA -0.163 51.114 52.037 -1.267 0.000 0.845 152 A CB -0.490 17.607 19.000 -1.504 0.000 1.125 152 A HN 1.294 nan 8.150 nan 0.000 0.517 153 A N 2.394 124.764 122.820 -0.749 0.000 2.288 153 A HA 0.850 5.169 4.320 -0.002 0.000 0.320 153 A C 0.574 178.083 177.584 -0.124 0.000 1.217 153 A CA 0.263 52.095 52.037 -0.342 0.000 0.840 153 A CB 0.829 19.624 19.000 -0.342 0.000 1.179 153 A HN 2.019 nan 8.150 nan 0.000 0.504 154 G N 0.401 109.180 108.800 -0.035 0.000 2.818 154 G HA2 0.543 4.502 3.960 -0.002 0.000 0.109 154 G HA3 0.543 4.502 3.960 -0.002 0.000 0.109 154 G C 0.649 175.540 174.900 -0.015 0.000 1.206 154 G CA 0.640 45.844 45.100 0.173 0.000 1.243 154 G HN 2.181 nan 8.290 nan 0.000 0.609 155 G N -0.484 108.370 108.800 0.090 0.000 2.323 155 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.292 155 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.292 155 G C 0.144 174.936 174.900 -0.181 0.000 1.040 155 G CA 0.835 45.906 45.100 -0.049 0.000 0.942 155 G HN 0.747 nan 8.290 nan 0.000 0.506 156 Y N -1.443 118.822 120.300 -0.058 0.000 2.299 156 Y HA 0.511 5.060 4.550 -0.002 0.000 0.335 156 Y C 1.040 176.908 175.900 -0.053 0.000 1.287 156 Y CA -0.391 57.685 58.100 -0.041 0.000 1.424 156 Y CB 0.526 39.002 38.460 0.027 0.000 1.326 156 Y HN 0.228 nan 8.280 nan 0.000 0.567 157 Y N 1.034 121.520 120.300 0.309 0.000 2.336 157 Y HA 0.240 4.789 4.550 -0.002 0.000 0.335 157 Y C -0.618 175.455 175.900 0.288 0.000 1.046 157 Y CA -0.296 57.946 58.100 0.237 0.000 1.198 157 Y CB 0.221 38.792 38.460 0.186 0.000 1.182 157 Y HN 0.418 nan 8.280 nan 0.000 0.502 158 Y N 5.270 125.709 120.300 0.231 0.000 2.477 158 Y HA 0.455 5.004 4.550 -0.002 0.000 0.347 158 Y C -2.433 173.538 175.900 0.119 0.000 0.981 158 Y CA -3.088 55.097 58.100 0.142 0.000 1.033 158 Y CB 1.937 40.445 38.460 0.079 0.000 1.245 158 Y HN 0.422 nan 8.280 nan 0.000 0.455 159 P HA 0.143 nan 4.420 nan 0.000 0.262 159 P C 0.483 177.825 177.300 0.071 0.000 1.199 159 P CA 1.498 64.552 63.100 -0.075 0.000 0.763 159 P CB 0.552 32.135 31.700 -0.195 0.000 0.790 160 G N 2.400 111.259 108.800 0.098 0.000 2.159 160 G HA2 -0.265 3.693 3.960 -0.002 0.000 0.256 160 G HA3 -0.265 3.693 3.960 -0.002 0.000 0.256 160 G C 0.160 175.143 174.900 0.140 0.000 0.977 160 G CA 0.105 45.271 45.100 0.110 0.000 0.652 160 G HN 0.717 nan 8.290 nan 0.000 0.531 161 K N 0.783 121.294 120.400 0.185 0.000 2.276 161 K HA 0.562 4.880 4.320 -0.002 0.000 0.285 161 K C 0.975 177.641 176.600 0.111 0.000 1.062 161 K CA 0.220 56.600 56.287 0.156 0.000 0.918 161 K CB 0.286 32.912 32.500 0.209 0.000 1.055 161 K HN 0.292 nan 8.250 nan 0.000 0.477 162 G N 2.654 111.496 108.800 0.070 0.000 2.705 162 G HA2 0.225 4.184 3.960 -0.002 0.000 0.299 162 G HA3 0.225 4.184 3.960 -0.002 0.000 0.299 162 G C 0.812 175.732 174.900 0.034 0.000 1.315 162 G CA -0.776 44.357 45.100 0.056 0.000 1.045 162 G HN 0.634 nan 8.290 nan 0.000 0.517 163 L N 0.376 121.615 121.223 0.027 0.000 2.081 163 L HA -0.181 4.157 4.340 -0.002 0.000 0.212 163 L C 3.278 180.146 176.870 -0.003 0.000 1.080 163 L CA 1.889 56.736 54.840 0.011 0.000 0.754 163 L CB -0.640 41.426 42.059 0.010 0.000 0.893 163 L HN 0.676 nan 8.230 nan 0.000 0.433 164 S N 0.201 115.901 115.700 -0.000 0.000 2.359 164 S HA -0.286 4.183 4.470 -0.002 0.000 0.222 164 S C 1.947 176.533 174.600 -0.024 0.000 1.038 164 S CA 1.561 59.755 58.200 -0.011 0.000 1.051 164 S CB -0.613 62.583 63.200 -0.006 0.000 0.944 164 S HN 0.328 nan 8.310 nan 0.000 0.433 165 M N 1.033 120.620 119.600 -0.022 0.000 2.117 165 M HA 0.044 4.522 4.480 -0.002 0.000 0.262 165 M C 2.452 178.718 176.300 -0.056 0.000 1.065 165 M CA 1.327 56.602 55.300 -0.043 0.000 1.114 165 M CB -0.577 32.003 32.600 -0.033 0.000 1.361 165 M HN 0.315 nan 8.290 nan 0.000 0.408 166 L N 0.014 121.216 121.223 -0.035 0.000 1.990 166 L HA -0.305 4.033 4.340 -0.002 0.000 0.213 166 L C 2.807 179.645 176.870 -0.054 0.000 1.072 166 L CA 1.623 56.440 54.840 -0.040 0.000 0.755 166 L CB -0.359 41.684 42.059 -0.028 0.000 0.889 166 L HN 0.305 nan 8.230 nan 0.000 0.432 167 R N -0.514 119.958 120.500 -0.046 0.000 2.096 167 R HA -0.184 4.155 4.340 -0.002 0.000 0.240 167 R C 2.126 178.382 176.300 -0.074 0.000 1.139 167 R CA 1.563 57.634 56.100 -0.048 0.000 0.952 167 R CB -1.020 29.259 30.300 -0.036 0.000 0.854 167 R HN 0.559 nan 8.270 nan 0.000 0.436 168 G N 1.021 109.771 108.800 -0.084 0.000 2.446 168 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.217 168 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.217 168 G C 1.300 176.089 174.900 -0.185 0.000 1.168 168 G CA 0.987 46.019 45.100 -0.112 0.000 0.771 168 G HN 0.480 nan 8.290 nan 0.000 0.551 169 E N -0.376 119.695 120.200 -0.214 0.000 2.049 169 E HA -0.217 4.132 4.350 -0.002 0.000 0.198 169 E C 2.579 178.827 176.600 -0.586 0.000 1.007 169 E CA 1.499 57.667 56.400 -0.386 0.000 0.809 169 E CB -0.177 29.378 29.700 -0.241 0.000 0.749 169 E HN 0.276 nan 8.360 nan 0.000 0.450 170 M N 0.445 119.899 119.600 -0.243 0.000 2.080 170 M HA -0.150 4.329 4.480 -0.002 0.000 0.260 170 M C 2.447 178.703 176.300 -0.073 0.000 1.068 170 M CA 1.503 56.772 55.300 -0.052 0.000 1.109 170 M CB -1.263 31.353 32.600 0.026 0.000 1.342 170 M HN 0.074 nan 8.290 nan 0.000 0.405 171 R N 0.757 121.198 120.500 -0.098 0.000 2.105 171 R HA -0.078 4.261 4.340 -0.002 0.000 0.239 171 R C 2.175 178.419 176.300 -0.092 0.000 1.135 171 R CA 2.060 58.119 56.100 -0.067 0.000 0.967 171 R CB -1.424 28.836 30.300 -0.067 0.000 0.861 171 R HN 0.433 nan 8.270 nan 0.000 0.442 172 G N -0.859 107.820 108.800 -0.203 0.000 2.440 172 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.218 172 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.218 172 G C 0.981 175.819 174.900 -0.102 0.000 1.154 172 G CA 1.070 46.043 45.100 -0.212 0.000 0.767 172 G HN 0.377 nan 8.290 nan 0.000 0.552 173 Y N 0.147 120.480 120.300 0.054 0.000 2.163 173 Y HA 0.058 4.607 4.550 -0.002 0.000 0.288 173 Y C 2.729 178.702 175.900 0.123 0.000 1.136 173 Y CA 0.237 58.437 58.100 0.167 0.000 1.147 173 Y CB -0.944 37.609 38.460 0.155 0.000 0.987 173 Y HN 0.045 nan 8.280 nan 0.000 0.509 174 L N 0.156 121.497 121.223 0.197 0.000 2.079 174 L HA -0.218 4.121 4.340 -0.002 0.000 0.210 174 L C 1.873 178.750 176.870 0.012 0.000 1.081 174 L CA 1.709 56.602 54.840 0.089 0.000 0.752 174 L CB -0.900 41.188 42.059 0.050 0.000 0.896 174 L HN 0.143 nan 8.230 nan 0.000 0.433 175 D N -0.911 119.488 120.400 -0.002 0.000 2.221 175 D HA -0.181 4.458 4.640 -0.002 0.000 0.204 175 D C 2.368 178.628 176.300 -0.067 0.000 0.982 175 D CA 0.801 54.779 54.000 -0.036 0.000 0.857 175 D CB 0.017 40.793 40.800 -0.041 0.000 0.934 175 D HN 0.115 nan 8.370 nan 0.000 0.475 176 R N -0.789 119.662 120.500 -0.082 0.000 2.153 176 R HA 0.143 4.482 4.340 -0.002 0.000 0.218 176 R C 1.400 177.497 176.300 -0.338 0.000 1.072 176 R CA 1.120 57.103 56.100 -0.194 0.000 0.990 176 R CB 0.242 30.419 30.300 -0.204 0.000 0.889 176 R HN 0.238 nan 8.270 nan 0.000 0.452 177 G N -2.576 106.027 108.800 -0.328 0.000 2.321 177 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.174 177 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.174 177 G C -0.826 173.896 174.900 -0.298 0.000 1.008 177 G CA -0.681 44.234 45.100 -0.308 0.000 0.739 177 G HN 0.081 nan 8.290 nan 0.000 0.502 178 Y N 2.040 122.313 120.300 -0.046 0.000 2.359 178 Y HA 0.368 4.917 4.550 -0.002 0.000 0.334 178 Y C 1.434 177.300 175.900 -0.057 0.000 1.058 178 Y CA -0.462 57.590 58.100 -0.080 0.000 1.244 178 Y CB 0.662 39.063 38.460 -0.097 0.000 1.187 178 Y HN 0.344 nan 8.280 nan 0.000 0.510 179 N N 0.839 119.601 118.700 0.103 0.000 2.273 179 N HA 0.335 5.074 4.740 -0.002 0.000 0.231 179 N C -1.181 174.296 175.510 -0.055 0.000 1.134 179 N CA 0.048 53.122 53.050 0.039 0.000 0.856 179 N CB 0.617 39.142 38.487 0.064 0.000 1.068 179 N HN 0.248 nan 8.380 nan 0.000 0.510 180 V N 0.764 120.617 119.914 -0.101 0.000 2.950 180 V HA 0.314 4.433 4.120 -0.002 0.000 0.295 180 V C -0.651 175.288 176.094 -0.259 0.000 1.297 180 V CA -0.980 61.138 62.300 -0.303 0.000 0.962 180 V CB 1.891 33.389 31.823 -0.541 0.000 1.081 180 V HN 0.144 nan 8.190 nan 0.000 0.432 181 V N 1.417 121.168 119.914 -0.273 0.000 3.160 181 V HA 0.875 4.994 4.120 -0.002 0.000 0.310 181 V C -0.991 174.945 176.094 -0.264 0.000 1.181 181 V CA -0.947 61.217 62.300 -0.227 0.000 1.047 181 V CB 2.318 34.091 31.823 -0.083 0.000 1.068 181 V HN 0.946 nan 8.190 nan 0.000 0.441 182 K N 2.357 122.639 120.400 -0.196 0.000 2.468 182 K HA 0.808 5.127 4.320 -0.002 0.000 0.252 182 K C -0.927 175.606 176.600 -0.111 0.000 0.932 182 K CA -0.813 55.368 56.287 -0.176 0.000 0.794 182 K CB 2.176 34.604 32.500 -0.119 0.000 1.241 182 K HN 1.057 nan 8.250 nan 0.000 0.428 183 M N 1.031 120.568 119.600 -0.105 0.000 2.727 183 M HA 0.601 5.080 4.480 -0.002 0.000 0.300 183 M C -1.073 175.140 176.300 -0.146 0.000 1.246 183 M CA -1.061 54.160 55.300 -0.132 0.000 0.835 183 M CB 1.876 34.412 32.600 -0.108 0.000 1.755 183 M HN 0.130 nan 8.290 nan 0.000 0.473 184 K N 2.508 122.761 120.400 -0.245 0.000 2.159 184 K HA 0.680 4.999 4.320 -0.002 0.000 0.266 184 K C -0.588 175.951 176.600 -0.102 0.000 0.975 184 K CA -0.369 55.809 56.287 -0.182 0.000 0.865 184 K CB 1.865 34.208 32.500 -0.262 0.000 1.087 184 K HN 0.901 nan 8.250 nan 0.000 0.446 185 I N -3.534 117.098 120.570 0.104 0.000 3.522 185 I HA 0.649 4.818 4.170 -0.002 0.000 0.292 185 I C 0.935 177.251 176.117 0.331 0.000 1.147 185 I CA -0.719 60.748 61.300 0.277 0.000 1.032 185 I CB 1.598 39.767 38.000 0.282 0.000 1.337 185 I HN 0.648 nan 8.210 nan 0.000 0.496 186 G N 0.211 109.239 108.800 0.380 0.000 2.245 186 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.264 186 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.264 186 G C 0.950 176.002 174.900 0.252 0.000 0.985 186 G CA 0.793 46.104 45.100 0.351 0.000 0.625 186 G HN 1.304 nan 8.290 nan 0.000 0.536 187 G N 0.185 109.103 108.800 0.197 0.000 2.453 187 G HA2 0.545 4.503 3.960 -0.002 0.000 0.215 187 G HA3 0.545 4.503 3.960 -0.002 0.000 0.215 187 G C 0.898 175.546 174.900 -0.419 0.000 1.147 187 G CA 1.732 46.631 45.100 -0.335 0.000 0.802 187 G HN 1.658 nan 8.290 nan 0.000 0.535 188 A N -0.094 122.618 122.820 -0.180 0.000 2.261 188 A HA 0.801 5.120 4.320 -0.002 0.000 0.323 188 A C -2.592 175.070 177.584 0.131 0.000 1.107 188 A CA -1.402 50.626 52.037 -0.014 0.000 0.883 188 A CB 0.713 19.806 19.000 0.156 0.000 1.251 188 A HN 0.097 nan 8.150 nan 0.000 0.502 189 P HA 0.083 nan 4.420 nan 0.000 0.269 189 P C 1.076 178.438 177.300 0.103 0.000 1.215 189 P CA -0.349 62.805 63.100 0.091 0.000 0.780 189 P CB 0.380 32.106 31.700 0.043 0.000 0.898 190 I N 2.227 122.813 120.570 0.026 0.000 2.091 190 I HA -0.310 3.859 4.170 -0.002 0.000 0.240 190 I C 1.760 177.779 176.117 -0.163 0.000 1.046 190 I CA 2.043 63.216 61.300 -0.212 0.000 1.306 190 I CB -0.699 37.091 38.000 -0.350 0.000 1.018 190 I HN 0.349 nan 8.210 nan 0.000 0.404 191 E N 0.301 120.450 120.200 -0.086 0.000 2.077 191 E HA -0.278 4.071 4.350 -0.002 0.000 0.193 191 E C 2.210 178.810 176.600 0.001 0.000 0.989 191 E CA 1.446 57.819 56.400 -0.045 0.000 0.800 191 E CB -0.423 29.261 29.700 -0.027 0.000 0.746 191 E HN 0.684 nan 8.360 nan 0.000 0.452 192 E N 0.487 120.706 120.200 0.032 0.000 2.118 192 E HA -0.206 4.143 4.350 -0.002 0.000 0.195 192 E C 1.499 178.154 176.600 0.092 0.000 0.992 192 E CA 1.084 57.524 56.400 0.066 0.000 0.804 192 E CB 0.130 29.883 29.700 0.089 0.000 0.741 192 E HN 0.160 nan 8.360 nan 0.000 0.458 193 D N -0.020 120.452 120.400 0.119 0.000 2.144 193 D HA -0.165 4.474 4.640 -0.002 0.000 0.200 193 D C 2.013 178.348 176.300 0.059 0.000 0.978 193 D CA 0.630 54.727 54.000 0.161 0.000 0.833 193 D CB -0.199 40.787 40.800 0.310 0.000 0.961 193 D HN 0.178 nan 8.370 nan 0.000 0.470 194 R N 0.400 120.904 120.500 0.007 0.000 2.083 194 R HA -0.161 4.177 4.340 -0.002 0.000 0.237 194 R C 2.234 178.504 176.300 -0.051 0.000 1.137 194 R CA 1.228 57.308 56.100 -0.032 0.000 0.951 194 R CB -0.102 30.206 30.300 0.014 0.000 0.851 194 R HN 0.075 nan 8.270 nan 0.000 0.434 195 M N 0.709 120.306 119.600 -0.005 0.000 2.110 195 M HA -0.237 4.242 4.480 -0.002 0.000 0.257 195 M C 2.252 178.540 176.300 -0.019 0.000 1.071 195 M CA 1.948 57.248 55.300 -0.001 0.000 1.096 195 M CB -1.265 31.349 32.600 0.023 0.000 1.300 195 M HN 0.209 nan 8.290 nan 0.000 0.411 196 R N 0.219 120.718 120.500 -0.002 0.000 2.091 196 R HA -0.092 4.246 4.340 -0.002 0.000 0.238 196 R C 2.266 178.530 176.300 -0.059 0.000 1.136 196 R CA 1.508 57.600 56.100 -0.013 0.000 0.959 196 R CB -0.757 29.552 30.300 0.014 0.000 0.856 196 R HN 0.389 nan 8.270 nan 0.000 0.437 197 I N 1.154 121.665 120.570 -0.097 0.000 2.142 197 I HA -0.256 3.913 4.170 -0.002 0.000 0.240 197 I C 2.325 178.321 176.117 -0.201 0.000 1.078 197 I CA 1.489 62.687 61.300 -0.170 0.000 1.343 197 I CB -0.484 37.345 38.000 -0.285 0.000 1.046 197 I HN 0.210 nan 8.210 nan 0.000 0.405 198 E N 1.076 121.136 120.200 -0.234 0.000 2.086 198 E HA -0.303 4.046 4.350 -0.002 0.000 0.200 198 E C 2.342 178.899 176.600 -0.072 0.000 1.012 198 E CA 1.591 57.897 56.400 -0.156 0.000 0.812 198 E CB -0.282 29.374 29.700 -0.074 0.000 0.743 198 E HN 0.561 nan 8.360 nan 0.000 0.453 199 A N 0.867 123.654 122.820 -0.055 0.000 1.908 199 A HA -0.182 4.137 4.320 -0.002 0.000 0.218 199 A C 2.523 180.086 177.584 -0.034 0.000 1.181 199 A CA 1.591 53.609 52.037 -0.031 0.000 0.627 199 A CB -0.696 18.291 19.000 -0.023 0.000 0.818 199 A HN 0.136 nan 8.150 nan 0.000 0.445 200 V N -0.588 119.297 119.914 -0.049 0.000 2.307 200 V HA -0.193 3.926 4.120 -0.002 0.000 0.245 200 V C 2.451 178.525 176.094 -0.034 0.000 1.045 200 V CA 1.736 64.011 62.300 -0.041 0.000 1.024 200 V CB -0.810 30.983 31.823 -0.050 0.000 0.651 200 V HN 0.495 nan 8.190 nan 0.000 0.449 201 L N 0.421 121.615 121.223 -0.049 0.000 2.042 201 L HA -0.179 4.160 4.340 -0.002 0.000 0.210 201 L C 2.502 179.370 176.870 -0.003 0.000 1.076 201 L CA 2.273 57.098 54.840 -0.025 0.000 0.749 201 L CB -0.886 41.152 42.059 -0.035 0.000 0.893 201 L HN 0.473 nan 8.230 nan 0.000 0.432 202 E N -0.222 119.974 120.200 -0.006 0.000 2.023 202 E HA -0.300 4.049 4.350 -0.002 0.000 0.196 202 E C 2.125 178.726 176.600 0.000 0.000 1.003 202 E CA 1.749 58.152 56.400 0.004 0.000 0.809 202 E CB -0.292 29.409 29.700 0.001 0.000 0.755 202 E HN 0.450 nan 8.360 nan 0.000 0.449 203 E N 0.496 120.692 120.200 -0.007 0.000 2.097 203 E HA -0.185 4.164 4.350 -0.002 0.000 0.196 203 E C 2.114 178.711 176.600 -0.005 0.000 1.000 203 E CA 2.085 58.480 56.400 -0.009 0.000 0.804 203 E CB -0.544 29.146 29.700 -0.017 0.000 0.740 203 E HN 0.656 nan 8.360 nan 0.000 0.454 204 I N -3.578 116.991 120.570 -0.002 0.000 3.059 204 I HA 0.237 4.406 4.170 -0.002 0.000 0.270 204 I C 1.707 177.828 176.117 0.007 0.000 1.238 204 I CA 0.619 61.921 61.300 0.004 0.000 1.478 204 I CB -0.691 37.311 38.000 0.003 0.000 1.097 204 I HN 0.210 nan 8.210 nan 0.000 0.455 205 G N 2.924 111.730 108.800 0.009 0.000 2.690 205 G HA2 -0.407 3.552 3.960 -0.002 0.000 0.334 205 G HA3 -0.407 3.552 3.960 -0.002 0.000 0.334 205 G C 0.748 175.660 174.900 0.019 0.000 1.250 205 G CA 0.995 46.104 45.100 0.015 0.000 0.994 205 G HN 0.544 nan 8.290 nan 0.000 0.549 206 K N 0.937 121.347 120.400 0.017 0.000 2.399 206 K HA 0.225 4.544 4.320 -0.002 0.000 0.204 206 K C 0.556 177.166 176.600 0.017 0.000 1.023 206 K CA 0.245 56.544 56.287 0.020 0.000 1.127 206 K CB 0.572 33.084 32.500 0.021 0.000 0.856 206 K HN 0.367 nan 8.250 nan 0.000 0.514 207 D N 0.741 121.149 120.400 0.013 0.000 2.360 207 D HA 0.097 4.736 4.640 -0.002 0.000 0.210 207 D C 0.199 176.505 176.300 0.010 0.000 1.047 207 D CA 0.331 54.338 54.000 0.011 0.000 0.854 207 D CB 0.831 41.636 40.800 0.008 0.000 0.936 207 D HN 0.193 nan 8.370 nan 0.000 0.514 208 A N 0.074 122.895 122.820 0.003 0.000 2.601 208 A HA 0.513 4.832 4.320 -0.002 0.000 0.291 208 A C -1.397 176.165 177.584 -0.036 0.000 1.075 208 A CA -0.717 51.308 52.037 -0.019 0.000 0.671 208 A CB 1.497 20.491 19.000 -0.011 0.000 1.277 208 A HN -0.096 nan 8.150 nan 0.000 0.417 209 Q N -0.351 119.388 119.800 -0.101 0.000 2.301 209 Q HA 0.646 4.985 4.340 -0.002 0.000 0.267 209 Q C -1.369 174.543 176.000 -0.147 0.000 1.035 209 Q CA -0.861 54.886 55.803 -0.092 0.000 0.856 209 Q CB 2.590 31.270 28.738 -0.097 0.000 1.337 209 Q HN 0.655 nan 8.270 nan 0.000 0.450 210 L N 1.171 122.354 121.223 -0.066 0.000 2.325 210 L HA 0.794 5.132 4.340 -0.002 0.000 0.278 210 L C -1.481 175.325 176.870 -0.108 0.000 1.023 210 L CA -0.229 54.551 54.840 -0.100 0.000 0.811 210 L CB 1.626 43.654 42.059 -0.052 0.000 1.249 210 L HN 0.704 nan 8.230 nan 0.000 0.431 211 A N 4.619 127.290 122.820 -0.249 0.000 2.355 211 A HA 0.759 5.078 4.320 -0.002 0.000 0.317 211 A C -1.033 176.463 177.584 -0.147 0.000 1.094 211 A CA -0.327 51.498 52.037 -0.353 0.000 0.764 211 A CB 1.505 19.846 19.000 -1.100 0.000 1.230 211 A HN 1.024 nan 8.150 nan 0.000 0.448 212 V N -0.417 119.524 119.914 0.045 0.000 2.667 212 V HA 0.815 4.933 4.120 -0.002 0.000 0.308 212 V C -0.959 175.278 176.094 0.238 0.000 1.048 212 V CA -0.700 61.669 62.300 0.114 0.000 0.928 212 V CB 1.832 33.729 31.823 0.124 0.000 1.004 212 V HN 0.793 nan 8.190 nan 0.000 0.444 213 D N 2.797 123.292 120.400 0.158 0.000 2.620 213 D HA 0.661 5.299 4.640 -0.002 0.000 0.252 213 D C 0.383 176.712 176.300 0.048 0.000 1.207 213 D CA 0.013 54.103 54.000 0.151 0.000 0.884 213 D CB 2.070 42.959 40.800 0.148 0.000 1.262 213 D HN 0.851 nan 8.370 nan 0.000 0.552 214 A N 3.756 126.542 122.820 -0.056 0.000 2.251 214 A HA 0.092 4.411 4.320 -0.002 0.000 0.209 214 A C 0.939 178.358 177.584 -0.276 0.000 1.187 214 A CA -0.095 51.728 52.037 -0.356 0.000 0.823 214 A CB -0.384 18.043 19.000 -0.955 0.000 0.846 214 A HN 0.745 nan 8.150 nan 0.000 0.486 215 N N -0.926 117.729 118.700 -0.074 0.000 2.696 215 N HA -0.223 4.516 4.740 -0.002 0.000 0.249 215 N C 0.841 176.395 175.510 0.073 0.000 1.090 215 N CA 1.221 54.294 53.050 0.039 0.000 0.716 215 N CB -1.489 37.094 38.487 0.162 0.000 1.020 215 N HN 1.307 nan 8.380 nan 0.000 0.548 216 G N -0.137 108.621 108.800 -0.069 0.000 2.225 216 G HA2 -0.384 3.575 3.960 -0.002 0.000 0.267 216 G HA3 -0.384 3.575 3.960 -0.002 0.000 0.267 216 G C 0.872 175.821 174.900 0.082 0.000 1.024 216 G CA 1.068 46.158 45.100 -0.017 0.000 0.784 216 G HN 0.568 nan 8.290 nan 0.000 0.507 217 R N -0.789 119.626 120.500 -0.141 0.000 2.173 217 R HA 0.301 4.640 4.340 -0.002 0.000 0.208 217 R C 1.045 177.324 176.300 -0.034 0.000 1.035 217 R CA 0.247 56.216 56.100 -0.217 0.000 1.004 217 R CB -0.172 29.959 30.300 -0.281 0.000 0.917 217 R HN 0.266 nan 8.270 nan 0.000 0.462 218 F N 1.618 121.527 119.950 -0.069 0.000 2.418 218 F HA 0.207 4.733 4.527 -0.002 0.000 0.341 218 F C 0.799 176.579 175.800 -0.032 0.000 1.120 218 F CA -1.595 56.370 58.000 -0.058 0.000 1.232 218 F CB -0.152 38.816 39.000 -0.054 0.000 1.175 218 F HN 0.114 nan 8.300 nan 0.000 0.569 219 N N 1.140 119.952 118.700 0.186 0.000 2.448 219 N HA 0.261 5.000 4.740 -0.002 0.000 0.274 219 N C 0.748 176.313 175.510 0.091 0.000 1.239 219 N CA -0.688 52.419 53.050 0.095 0.000 0.982 219 N CB 0.081 38.598 38.487 0.051 0.000 1.199 219 N HN 0.441 nan 8.380 nan 0.000 0.576 220 L N -0.216 121.042 121.223 0.059 0.000 1.989 220 L HA -0.121 4.218 4.340 -0.002 0.000 0.211 220 L C 1.856 178.736 176.870 0.016 0.000 1.071 220 L CA 1.930 56.801 54.840 0.053 0.000 0.749 220 L CB -0.998 41.091 42.059 0.050 0.000 0.890 220 L HN 0.695 nan 8.230 nan 0.000 0.431 221 E N -1.281 118.914 120.200 -0.008 0.000 2.077 221 E HA -0.210 4.139 4.350 -0.002 0.000 0.193 221 E C 1.940 178.502 176.600 -0.063 0.000 0.989 221 E CA 1.838 58.208 56.400 -0.050 0.000 0.800 221 E CB -0.237 29.439 29.700 -0.040 0.000 0.746 221 E HN 0.574 nan 8.360 nan 0.000 0.452 222 T N 0.119 114.640 114.554 -0.056 0.000 2.746 222 T HA -0.118 4.231 4.350 -0.002 0.000 0.267 222 T C 1.897 176.499 174.700 -0.163 0.000 1.039 222 T CA 1.167 63.180 62.100 -0.146 0.000 1.142 222 T CB -0.535 68.192 68.868 -0.235 0.000 0.866 222 T HN 0.365 nan 8.240 nan 0.000 0.444 223 G N 1.278 110.084 108.800 0.011 0.000 2.442 223 G HA2 -0.146 3.812 3.960 -0.002 0.000 0.219 223 G HA3 -0.146 3.812 3.960 -0.002 0.000 0.219 223 G C 1.519 176.539 174.900 0.200 0.000 1.141 223 G CA 0.501 45.737 45.100 0.227 0.000 0.763 223 G HN 0.491 nan 8.290 nan 0.000 0.554 224 I N 1.138 121.725 120.570 0.028 0.000 2.286 224 I HA -0.103 4.066 4.170 -0.002 0.000 0.245 224 I C 3.287 179.364 176.117 -0.066 0.000 1.104 224 I CA 0.776 62.008 61.300 -0.113 0.000 1.397 224 I CB -0.236 37.492 38.000 -0.455 0.000 1.072 224 I HN 0.245 nan 8.210 nan 0.000 0.417 225 A N 0.457 123.239 122.820 -0.063 0.000 1.865 225 A HA -0.267 4.052 4.320 -0.002 0.000 0.217 225 A C 2.184 179.743 177.584 -0.041 0.000 1.191 225 A CA 1.661 53.654 52.037 -0.073 0.000 0.623 225 A CB -1.172 17.767 19.000 -0.101 0.000 0.826 225 A HN 0.406 nan 8.150 nan 0.000 0.444 226 Y N -0.173 120.059 120.300 -0.114 0.000 2.274 226 Y HA -0.087 4.462 4.550 -0.002 0.000 0.290 226 Y C 2.838 178.715 175.900 -0.039 0.000 1.145 226 Y CA 0.924 58.979 58.100 -0.075 0.000 1.203 226 Y CB -0.208 38.215 38.460 -0.062 0.000 0.984 226 Y HN 0.369 nan 8.280 nan 0.000 0.533 227 A N 0.231 123.182 122.820 0.218 0.000 1.877 227 A HA -0.214 4.104 4.320 -0.002 0.000 0.216 227 A C 2.128 179.885 177.584 0.287 0.000 1.186 227 A CA 1.815 54.028 52.037 0.293 0.000 0.620 227 A CB -0.469 18.797 19.000 0.443 0.000 0.822 227 A HN 0.379 nan 8.150 nan 0.000 0.443 228 K N -1.149 119.351 120.400 0.167 0.000 2.147 228 K HA -0.104 4.215 4.320 -0.002 0.000 0.205 228 K C 2.133 178.777 176.600 0.074 0.000 1.049 228 K CA 1.438 57.794 56.287 0.115 0.000 0.936 228 K CB -0.205 32.323 32.500 0.046 0.000 0.722 228 K HN 0.513 nan 8.250 nan 0.000 0.446 229 M N 0.524 120.154 119.600 0.049 0.000 2.160 229 M HA -0.069 4.409 4.480 -0.002 0.000 0.264 229 M C 1.711 178.119 176.300 0.180 0.000 1.073 229 M CA 1.429 56.761 55.300 0.053 0.000 1.142 229 M CB -0.183 32.387 32.600 -0.049 0.000 1.358 229 M HN 0.059 nan 8.290 nan 0.000 0.422 230 L N 1.329 122.670 121.223 0.196 0.000 2.093 230 L HA -0.129 4.210 4.340 -0.002 0.000 0.208 230 L C 2.640 179.729 176.870 0.365 0.000 1.085 230 L CA 1.751 56.772 54.840 0.301 0.000 0.755 230 L CB -1.158 40.938 42.059 0.061 0.000 0.904 230 L HN 0.449 nan 8.230 nan 0.000 0.435 231 R N -1.087 119.592 120.500 0.299 0.000 2.241 231 R HA -0.119 4.220 4.340 -0.002 0.000 0.224 231 R C 0.923 177.209 176.300 -0.022 0.000 1.101 231 R CA 1.331 57.487 56.100 0.094 0.000 0.995 231 R CB -0.600 29.720 30.300 0.034 0.000 0.870 231 R HN 0.287 nan 8.270 nan 0.000 0.463 232 D N -0.066 120.267 120.400 -0.112 0.000 2.355 232 D HA -0.006 4.633 4.640 -0.002 0.000 0.218 232 D C -0.350 175.687 176.300 -0.439 0.000 1.004 232 D CA 0.762 54.569 54.000 -0.321 0.000 0.880 232 D CB 0.073 40.588 40.800 -0.476 0.000 0.911 232 D HN 0.225 nan 8.370 nan 0.000 0.528 233 Y N 0.185 120.510 120.300 0.043 0.000 2.446 233 Y HA 0.307 4.856 4.550 -0.002 0.000 0.338 233 Y C -1.711 174.223 175.900 0.056 0.000 1.055 233 Y CA -2.682 55.447 58.100 0.047 0.000 1.101 233 Y CB 1.049 39.542 38.460 0.055 0.000 1.221 233 Y HN -0.221 nan 8.280 nan 0.000 0.460 234 P HA 0.077 nan 4.420 nan 0.000 0.225 234 P C -0.783 176.625 177.300 0.180 0.000 1.768 234 P CA 0.041 63.231 63.100 0.150 0.000 0.943 234 P CB -0.267 31.503 31.700 0.117 0.000 1.936 235 L N 0.540 121.893 121.223 0.217 0.000 2.452 235 L HA 0.133 4.472 4.340 -0.002 0.000 0.267 235 L C 1.781 178.819 176.870 0.280 0.000 1.188 235 L CA 0.018 54.998 54.840 0.233 0.000 0.821 235 L CB -0.790 41.436 42.059 0.278 0.000 1.102 235 L HN 0.055 nan 8.230 nan 0.000 0.470 236 F N 1.887 121.870 119.950 0.054 0.000 2.187 236 F HA 0.024 4.550 4.527 -0.002 0.000 0.295 236 F C 0.159 176.148 175.800 0.315 0.000 1.091 236 F CA 0.672 58.708 58.000 0.060 0.000 1.308 236 F CB 0.270 39.136 39.000 -0.222 0.000 1.030 236 F HN 0.556 nan 8.300 nan 0.000 0.487 237 W N -1.649 119.807 121.300 0.261 0.000 3.161 237 W HA 0.344 5.003 4.660 -0.002 0.000 0.314 237 W C -2.463 174.239 176.519 0.304 0.000 1.245 237 W CA -2.223 55.275 57.345 0.255 0.000 1.191 237 W CB -0.493 29.075 29.460 0.180 0.000 1.392 237 W HN -0.132 nan 8.180 nan 0.000 0.568 238 Y N 3.417 124.030 120.300 0.521 0.000 2.402 238 Y HA 0.516 5.065 4.550 -0.002 0.000 0.332 238 Y C -0.299 175.712 175.900 0.186 0.000 0.960 238 Y CA -1.978 56.254 58.100 0.221 0.000 1.228 238 Y CB 0.793 39.087 38.460 -0.275 0.000 1.120 238 Y HN 0.673 nan 8.280 nan 0.000 0.491 239 E N 4.219 124.650 120.200 0.386 0.000 2.231 239 E HA 0.188 4.536 4.350 -0.002 0.000 0.277 239 E C -0.502 176.048 176.600 -0.084 0.000 0.999 239 E CA -0.521 55.926 56.400 0.079 0.000 0.827 239 E CB 0.722 30.569 29.700 0.245 0.000 1.101 239 E HN 0.740 nan 8.360 nan 0.000 0.393 240 E N 2.577 122.682 120.200 -0.159 0.000 2.173 240 E HA -0.240 4.109 4.350 -0.002 0.000 0.160 240 E C 0.275 176.724 176.600 -0.251 0.000 1.581 240 E CA 0.115 56.411 56.400 -0.174 0.000 0.618 240 E CB -0.595 29.041 29.700 -0.107 0.000 1.049 240 E HN 0.494 nan 8.360 nan 0.000 0.311 241 V N 1.680 121.383 119.914 -0.353 0.000 2.223 241 V HA -0.123 3.996 4.120 -0.002 0.000 0.244 241 V C 1.556 177.527 176.094 -0.205 0.000 1.045 241 V CA 2.168 64.245 62.300 -0.373 0.000 1.000 241 V CB -0.479 31.085 31.823 -0.432 0.000 0.635 241 V HN 0.602 nan 8.190 nan 0.000 0.445 242 G N -1.305 107.429 108.800 -0.110 0.000 2.887 242 G HA2 0.318 4.277 3.960 -0.002 0.000 0.277 242 G HA3 0.318 4.277 3.960 -0.002 0.000 0.277 242 G C -1.095 173.779 174.900 -0.044 0.000 1.346 242 G CA -0.315 44.764 45.100 -0.035 0.000 1.058 242 G HN 0.236 nan 8.290 nan 0.000 0.535 243 D N -0.117 120.275 120.400 -0.013 0.000 2.571 243 D HA 0.010 4.649 4.640 -0.002 0.000 0.231 243 D C -1.116 175.121 176.300 -0.105 0.000 1.133 243 D CA -0.862 53.126 54.000 -0.021 0.000 0.862 243 D CB 1.588 42.377 40.800 -0.019 0.000 1.179 243 D HN -0.110 nan 8.370 nan 0.000 0.474 244 P HA -0.099 nan 4.420 nan 0.000 0.217 244 P C 1.090 178.226 177.300 -0.273 0.000 1.148 244 P CA 1.044 64.049 63.100 -0.159 0.000 0.828 244 P CB 0.170 31.774 31.700 -0.160 0.000 0.783 245 L N -1.837 119.178 121.223 -0.346 0.000 2.607 245 L HA 0.158 4.497 4.340 -0.002 0.000 0.228 245 L C 0.893 177.274 176.870 -0.815 0.000 1.123 245 L CA 0.093 54.539 54.840 -0.657 0.000 0.890 245 L CB -0.215 41.649 42.059 -0.324 0.000 1.103 245 L HN -0.150 nan 8.230 nan 0.000 0.468 246 D N -0.410 119.715 120.400 -0.458 0.000 2.619 246 D HA -0.001 4.638 4.640 -0.002 0.000 0.224 246 D C 0.948 177.134 176.300 -0.189 0.000 1.133 246 D CA -0.238 53.602 54.000 -0.267 0.000 1.017 246 D CB 0.296 41.029 40.800 -0.112 0.000 1.077 246 D HN 0.110 nan 8.370 nan 0.000 0.503 247 Y N 1.219 121.540 120.300 0.034 0.000 2.207 247 Y HA -0.175 4.373 4.550 -0.002 0.000 0.287 247 Y C 2.482 178.421 175.900 0.065 0.000 1.156 247 Y CA 1.063 59.200 58.100 0.061 0.000 1.182 247 Y CB -0.800 37.737 38.460 0.129 0.000 0.979 247 Y HN 0.405 nan 8.280 nan 0.000 0.521 248 A N 0.120 123.045 122.820 0.175 0.000 1.933 248 A HA -0.166 4.153 4.320 -0.002 0.000 0.218 248 A C 2.339 179.986 177.584 0.105 0.000 1.175 248 A CA 1.578 53.690 52.037 0.126 0.000 0.628 248 A CB -1.088 17.959 19.000 0.079 0.000 0.814 248 A HN 0.533 nan 8.150 nan 0.000 0.444 249 L N -0.918 120.349 121.223 0.074 0.000 1.994 249 L HA -0.248 4.091 4.340 -0.002 0.000 0.208 249 L C 2.736 179.658 176.870 0.086 0.000 1.071 249 L CA 2.428 57.311 54.840 0.072 0.000 0.745 249 L CB -0.372 41.710 42.059 0.039 0.000 0.892 249 L HN 0.493 nan 8.230 nan 0.000 0.431 250 Q N 0.233 120.077 119.800 0.073 0.000 2.112 250 Q HA -0.238 4.101 4.340 -0.002 0.000 0.206 250 Q C 2.011 178.073 176.000 0.104 0.000 0.987 250 Q CA 2.443 58.288 55.803 0.070 0.000 0.858 250 Q CB -0.454 28.330 28.738 0.076 0.000 0.905 250 Q HN 0.627 nan 8.270 nan 0.000 0.420 251 A N 0.120 123.016 122.820 0.126 0.000 1.902 251 A HA 0.002 4.321 4.320 -0.002 0.000 0.217 251 A C 2.286 179.942 177.584 0.121 0.000 1.181 251 A CA 1.799 53.909 52.037 0.122 0.000 0.623 251 A CB -1.144 17.934 19.000 0.130 0.000 0.818 251 A HN 0.539 nan 8.150 nan 0.000 0.443 252 A N -0.940 121.964 122.820 0.139 0.000 2.070 252 A HA 0.029 4.348 4.320 -0.002 0.000 0.220 252 A C 1.905 179.642 177.584 0.255 0.000 1.159 252 A CA 1.473 53.615 52.037 0.175 0.000 0.656 252 A CB -0.424 18.692 19.000 0.193 0.000 0.800 252 A HN 0.385 nan 8.150 nan 0.000 0.453 253 L N -0.600 120.769 121.223 0.244 0.000 2.201 253 L HA -0.052 4.287 4.340 -0.002 0.000 0.212 253 L C 2.847 179.896 176.870 0.299 0.000 1.105 253 L CA 1.467 56.502 54.840 0.327 0.000 0.775 253 L CB -0.980 41.205 42.059 0.210 0.000 0.913 253 L HN 0.404 nan 8.230 nan 0.000 0.440 254 A N -0.757 122.170 122.820 0.178 0.000 2.032 254 A HA -0.278 4.041 4.320 -0.002 0.000 0.221 254 A C 2.314 179.922 177.584 0.040 0.000 1.165 254 A CA 1.814 53.926 52.037 0.125 0.000 0.645 254 A CB -0.566 18.478 19.000 0.074 0.000 0.807 254 A HN 0.573 nan 8.150 nan 0.000 0.453 255 E N -1.602 118.546 120.200 -0.086 0.000 2.274 255 E HA -0.118 4.231 4.350 -0.002 0.000 0.194 255 E C 0.900 177.197 176.600 -0.504 0.000 0.996 255 E CA 1.009 57.181 56.400 -0.380 0.000 0.840 255 E CB -0.116 29.189 29.700 -0.659 0.000 0.772 255 E HN 0.661 nan 8.360 nan 0.000 0.491 256 F N -1.323 118.715 119.950 0.147 0.000 2.724 256 F HA 0.231 4.757 4.527 -0.002 0.000 0.306 256 F C -0.081 175.873 175.800 0.256 0.000 1.100 256 F CA -0.324 57.779 58.000 0.173 0.000 1.255 256 F CB 0.606 39.716 39.000 0.184 0.000 1.072 256 F HN -0.072 nan 8.300 nan 0.000 0.589 257 Y N 1.728 122.184 120.300 0.260 0.000 2.594 257 Y HA 0.404 4.953 4.550 -0.002 0.000 0.338 257 Y C -2.286 173.707 175.900 0.155 0.000 1.019 257 Y CA -2.898 55.345 58.100 0.238 0.000 1.306 257 Y CB 1.165 39.835 38.460 0.350 0.000 1.094 257 Y HN -0.145 nan 8.280 nan 0.000 0.534 258 P HA 0.015 nan 4.420 nan 0.000 0.219 258 P C 0.717 177.941 177.300 -0.127 0.000 1.150 258 P CA 0.952 63.995 63.100 -0.095 0.000 0.814 258 P CB 0.329 31.964 31.700 -0.108 0.000 0.787 259 G N 1.534 110.117 108.800 -0.363 0.000 2.594 259 G HA2 0.245 4.204 3.960 -0.002 0.000 0.243 259 G HA3 0.245 4.204 3.960 -0.002 0.000 0.243 259 G C -2.362 172.637 174.900 0.166 0.000 1.229 259 G CA -0.945 44.044 45.100 -0.186 0.000 0.843 259 G HN 0.038 nan 8.290 nan 0.000 0.578 260 P HA 0.001 nan 4.420 nan 0.000 0.264 260 P C -0.286 177.269 177.300 0.425 0.000 1.183 260 P CA 0.720 63.957 63.100 0.228 0.000 0.763 260 P CB 0.665 32.460 31.700 0.159 0.000 0.807 261 M N 1.655 121.417 119.600 0.270 0.000 2.716 261 M HA 0.731 5.210 4.480 -0.002 0.000 0.307 261 M C -0.244 176.063 176.300 0.012 0.000 1.223 261 M CA -0.848 54.563 55.300 0.185 0.000 0.871 261 M CB 2.699 35.359 32.600 0.100 0.000 1.739 261 M HN 0.361 nan 8.290 nan 0.000 0.475 262 A N 0.571 123.294 122.820 -0.161 0.000 2.587 262 A HA 0.920 5.239 4.320 -0.002 0.000 0.293 262 A C -0.866 176.549 177.584 -0.282 0.000 1.087 262 A CA -0.539 51.298 52.037 -0.333 0.000 0.692 262 A CB 2.304 20.773 19.000 -0.885 0.000 1.291 262 A HN 0.769 nan 8.150 nan 0.000 0.407 263 T N -1.459 112.922 114.554 -0.287 0.000 2.652 263 T HA 0.581 4.930 4.350 -0.002 0.000 0.303 263 T C 0.447 174.958 174.700 -0.315 0.000 1.738 263 T CA 0.959 62.916 62.100 -0.238 0.000 0.969 263 T CB 0.564 69.330 68.868 -0.171 0.000 1.778 263 T HN 2.644 nan 8.240 nan 0.000 0.494 264 G N 1.112 109.763 108.800 -0.248 0.000 2.284 264 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.201 264 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.201 264 G C 0.784 175.589 174.900 -0.159 0.000 0.998 264 G CA 1.253 46.186 45.100 -0.278 0.000 0.651 264 G HN 1.092 nan 8.290 nan 0.000 0.489 265 E N 0.452 120.550 120.200 -0.171 0.000 2.209 265 E HA -0.104 4.245 4.350 -0.002 0.000 0.196 265 E C 1.314 177.753 176.600 -0.268 0.000 0.993 265 E CA 1.282 57.581 56.400 -0.168 0.000 0.819 265 E CB -0.227 29.317 29.700 -0.261 0.000 0.745 265 E HN 0.414 nan 8.360 nan 0.000 0.477 266 N N 0.523 119.003 118.700 -0.367 0.000 2.251 266 N HA 0.198 4.937 4.740 -0.002 0.000 0.217 266 N C -0.656 174.194 175.510 -1.100 0.000 1.124 266 N CA 0.139 52.779 53.050 -0.683 0.000 0.843 266 N CB 0.676 38.980 38.487 -0.305 0.000 1.024 266 N HN 0.203 nan 8.380 nan 0.000 0.501 267 L N 0.638 121.397 121.223 -0.774 0.000 2.287 267 L HA 0.400 4.739 4.340 -0.002 0.000 0.287 267 L C -0.219 176.333 176.870 -0.531 0.000 1.022 267 L CA -0.547 54.006 54.840 -0.478 0.000 0.814 267 L CB 0.702 42.752 42.059 -0.016 0.000 1.217 267 L HN -0.070 nan 8.230 nan 0.000 0.420 268 F N 0.794 120.796 119.950 0.088 0.000 2.772 268 F HA 0.228 4.754 4.527 -0.002 0.000 0.302 268 F C 0.772 176.617 175.800 0.075 0.000 1.136 268 F CA -0.489 57.554 58.000 0.072 0.000 1.322 268 F CB 0.325 39.349 39.000 0.040 0.000 0.967 268 F HN 0.409 nan 8.300 nan 0.000 0.513 269 S N -2.514 113.208 115.700 0.036 0.000 2.570 269 S HA 0.266 4.735 4.470 -0.002 0.000 0.270 269 S C 0.330 174.762 174.600 -0.280 0.000 1.149 269 S CA -0.613 57.495 58.200 -0.153 0.000 0.837 269 S CB 0.874 63.666 63.200 -0.681 0.000 1.124 269 S HN 0.351 nan 8.310 nan 0.000 0.465 270 H N 0.511 119.418 119.070 -0.272 0.000 2.457 270 H HA 0.085 4.640 4.556 -0.002 0.000 0.294 270 H C 1.538 176.712 175.328 -0.258 0.000 1.064 270 H CA 1.772 57.630 56.048 -0.317 0.000 1.330 270 H CB -0.327 29.279 29.762 -0.260 0.000 1.395 270 H HN 0.565 nan 8.280 nan 0.000 0.541 271 Q N 0.657 120.008 119.800 -0.749 0.000 2.079 271 Q HA -0.099 4.240 4.340 -0.002 0.000 0.200 271 Q C 1.720 177.594 176.000 -0.211 0.000 0.974 271 Q CA 1.587 57.130 55.803 -0.434 0.000 0.840 271 Q CB 0.080 28.631 28.738 -0.312 0.000 0.898 271 Q HN 0.571 nan 8.270 nan 0.000 0.430 272 D N -0.157 120.145 120.400 -0.164 0.000 2.144 272 D HA -0.072 4.567 4.640 -0.002 0.000 0.200 272 D C 1.689 177.903 176.300 -0.143 0.000 0.978 272 D CA 1.221 55.193 54.000 -0.047 0.000 0.833 272 D CB -0.046 40.767 40.800 0.022 0.000 0.961 272 D HN 0.271 nan 8.370 nan 0.000 0.470 273 A N 1.150 123.773 122.820 -0.328 0.000 1.933 273 A HA -0.187 4.132 4.320 -0.002 0.000 0.218 273 A C 2.187 179.545 177.584 -0.377 0.000 1.175 273 A CA 1.420 53.170 52.037 -0.479 0.000 0.628 273 A CB -0.481 17.909 19.000 -1.018 0.000 0.814 273 A HN 0.115 nan 8.150 nan 0.000 0.444 274 R N -0.273 120.021 120.500 -0.344 0.000 2.096 274 R HA -0.143 4.196 4.340 -0.002 0.000 0.235 274 R C 1.657 177.676 176.300 -0.469 0.000 1.127 274 R CA 1.653 57.531 56.100 -0.369 0.000 0.968 274 R CB -0.276 29.909 30.300 -0.192 0.000 0.861 274 R HN 0.498 nan 8.270 nan 0.000 0.440 275 N N 0.867 119.336 118.700 -0.384 0.000 2.188 275 N HA -0.168 4.571 4.740 -0.002 0.000 0.184 275 N C 1.659 176.619 175.510 -0.915 0.000 1.018 275 N CA 0.905 53.650 53.050 -0.508 0.000 0.858 275 N CB -0.259 38.078 38.487 -0.250 0.000 0.989 275 N HN 0.197 nan 8.380 nan 0.000 0.426 276 L N 1.197 121.971 121.223 -0.748 0.000 2.046 276 L HA -0.012 4.327 4.340 -0.002 0.000 0.208 276 L C 1.901 178.506 176.870 -0.442 0.000 1.077 276 L CA 1.376 55.886 54.840 -0.549 0.000 0.747 276 L CB -0.578 41.423 42.059 -0.097 0.000 0.896 276 L HN 0.093 nan 8.230 nan 0.000 0.432 277 L N -1.070 119.841 121.223 -0.519 0.000 2.275 277 L HA -0.118 4.221 4.340 -0.002 0.000 0.215 277 L C 2.655 179.227 176.870 -0.497 0.000 1.119 277 L CA 0.870 55.393 54.840 -0.529 0.000 0.790 277 L CB -0.456 41.143 42.059 -0.767 0.000 0.919 277 L HN 0.272 nan 8.230 nan 0.000 0.443 278 R N -1.169 118.908 120.500 -0.706 0.000 2.100 278 R HA -0.048 4.291 4.340 -0.002 0.000 0.220 278 R C 1.507 177.366 176.300 -0.735 0.000 1.091 278 R CA 1.140 56.758 56.100 -0.803 0.000 0.986 278 R CB 0.120 29.633 30.300 -1.313 0.000 0.888 278 R HN 0.291 nan 8.270 nan 0.000 0.444 279 Y N -2.374 117.799 120.300 -0.212 0.000 2.430 279 Y HA 0.334 4.883 4.550 -0.002 0.000 0.254 279 Y C 1.990 177.892 175.900 0.004 0.000 1.088 279 Y CA -0.159 57.887 58.100 -0.091 0.000 1.267 279 Y CB -0.206 38.209 38.460 -0.075 0.000 1.204 279 Y HN 0.015 nan 8.280 nan 0.000 0.515 280 G N 0.247 109.086 108.800 0.065 0.000 2.559 280 G HA2 0.115 4.074 3.960 -0.002 0.000 0.216 280 G HA3 0.115 4.074 3.960 -0.002 0.000 0.216 280 G C 1.656 176.631 174.900 0.125 0.000 1.126 280 G CA 0.549 45.740 45.100 0.152 0.000 0.778 280 G HN 0.584 nan 8.290 nan 0.000 0.543 281 G N -0.135 108.727 108.800 0.103 0.000 2.283 281 G HA2 -0.327 3.631 3.960 -0.002 0.000 0.280 281 G HA3 -0.327 3.631 3.960 -0.002 0.000 0.280 281 G C 0.433 175.403 174.900 0.116 0.000 1.029 281 G CA 0.623 45.786 45.100 0.104 0.000 0.840 281 G HN 0.471 nan 8.290 nan 0.000 0.505 282 M N -1.070 118.627 119.600 0.162 0.000 2.228 282 M HA 0.454 4.933 4.480 -0.002 0.000 0.326 282 M C 0.792 177.211 176.300 0.198 0.000 1.122 282 M CA -0.272 55.152 55.300 0.208 0.000 1.161 282 M CB 0.705 33.469 32.600 0.272 0.000 1.437 282 M HN 0.047 nan 8.290 nan 0.000 0.465 283 R N 2.577 123.122 120.500 0.075 0.000 2.205 283 R HA 0.223 4.562 4.340 -0.002 0.000 0.342 283 R C -1.752 174.310 176.300 -0.397 0.000 1.058 283 R CA -1.652 54.376 56.100 -0.119 0.000 0.904 283 R CB -0.164 30.073 30.300 -0.105 0.000 1.089 283 R HN 0.364 nan 8.270 nan 0.000 0.471 284 P HA -0.167 nan 4.420 nan 0.000 0.228 284 P C -0.107 176.665 177.300 -0.881 0.000 1.151 284 P CA 1.041 63.135 63.100 -1.678 0.000 0.770 284 P CB 0.411 30.983 31.700 -1.879 0.000 0.786 285 D N 0.207 120.281 120.400 -0.543 0.000 2.348 285 D HA -0.103 4.536 4.640 -0.002 0.000 0.211 285 D C 1.637 177.711 176.300 -0.377 0.000 0.998 285 D CA 0.575 54.343 54.000 -0.387 0.000 0.873 285 D CB -0.367 40.270 40.800 -0.271 0.000 0.925 285 D HN 0.358 nan 8.370 nan 0.000 0.524 286 R N -1.230 119.024 120.500 -0.409 0.000 2.580 286 R HA 0.224 4.562 4.340 -0.002 0.000 0.285 286 R C -0.411 175.539 176.300 -0.584 0.000 0.947 286 R CA -0.497 55.337 56.100 -0.442 0.000 1.102 286 R CB 0.090 30.239 30.300 -0.251 0.000 1.696 286 R HN -0.150 nan 8.270 nan 0.000 0.506 287 D N 0.825 120.974 120.400 -0.419 0.000 2.411 287 D HA 0.220 4.859 4.640 -0.002 0.000 0.251 287 D C -0.771 175.232 176.300 -0.494 0.000 1.201 287 D CA 0.217 54.030 54.000 -0.312 0.000 0.996 287 D CB 0.618 41.430 40.800 0.019 0.000 1.101 287 D HN 0.052 nan 8.370 nan 0.000 0.504 288 W N -0.070 121.154 121.300 -0.127 0.000 2.785 288 W HA 0.487 5.146 4.660 -0.002 0.000 0.333 288 W C -0.650 175.661 176.519 -0.347 0.000 1.062 288 W CA -0.736 56.472 57.345 -0.227 0.000 1.233 288 W CB 0.904 30.081 29.460 -0.472 0.000 1.413 288 W HN -0.083 nan 8.180 nan 0.000 0.489 289 L N 2.858 124.005 121.223 -0.125 0.000 2.272 289 L HA 0.365 4.704 4.340 -0.002 0.000 0.289 289 L C 0.473 177.050 176.870 -0.489 0.000 1.032 289 L CA -0.605 53.905 54.840 -0.549 0.000 0.810 289 L CB 1.220 42.867 42.059 -0.686 0.000 1.205 289 L HN 0.549 nan 8.230 nan 0.000 0.422 290 Q N 2.802 122.256 119.800 -0.577 0.000 2.225 290 Q HA 0.258 4.597 4.340 -0.002 0.000 0.259 290 Q C -0.803 175.133 176.000 -0.106 0.000 0.872 290 Q CA -0.450 55.205 55.803 -0.247 0.000 1.042 290 Q CB 0.212 28.866 28.738 -0.141 0.000 1.142 290 Q HN 0.422 nan 8.270 nan 0.000 0.463 291 F N 1.450 121.456 119.950 0.093 0.000 2.607 291 F HA -0.011 4.515 4.527 -0.002 0.000 0.374 291 F C 0.854 176.822 175.800 0.280 0.000 1.104 291 F CA -0.422 57.665 58.000 0.145 0.000 1.296 291 F CB 0.190 39.265 39.000 0.125 0.000 1.085 291 F HN -0.009 nan 8.300 nan 0.000 0.584 292 D N 2.273 122.951 120.400 0.465 0.000 2.440 292 D HA 0.177 4.816 4.640 -0.002 0.000 0.239 292 D C 0.827 177.347 176.300 0.367 0.000 1.084 292 D CA -0.739 53.500 54.000 0.397 0.000 0.843 292 D CB 1.025 42.103 40.800 0.463 0.000 1.097 292 D HN 0.650 nan 8.370 nan 0.000 0.531 293 C N 3.341 122.790 119.300 0.249 0.000 2.411 293 C HA 0.004 4.463 4.460 -0.002 0.000 0.279 293 C C 2.468 177.541 174.990 0.138 0.000 1.288 293 C CA 0.919 60.053 59.018 0.194 0.000 1.764 293 C CB -1.333 26.386 27.740 -0.035 0.000 1.974 293 C HN 0.610 nan 8.230 nan 0.000 0.498 294 A N 0.909 123.791 122.820 0.103 0.000 2.019 294 A HA 0.110 4.429 4.320 -0.002 0.000 0.219 294 A C 2.147 179.722 177.584 -0.015 0.000 1.164 294 A CA 1.739 53.749 52.037 -0.045 0.000 0.644 294 A CB -0.538 18.316 19.000 -0.242 0.000 0.805 294 A HN 0.769 nan 8.150 nan 0.000 0.449 295 L N -1.167 120.100 121.223 0.073 0.000 2.693 295 L HA 0.177 4.516 4.340 -0.002 0.000 0.235 295 L C 0.273 177.105 176.870 -0.062 0.000 1.127 295 L CA 0.061 54.860 54.840 -0.069 0.000 0.914 295 L CB 0.522 42.577 42.059 -0.005 0.000 1.193 295 L HN 0.125 nan 8.230 nan 0.000 0.502 296 S N -0.689 115.086 115.700 0.126 0.000 2.256 296 S HA 0.284 4.753 4.470 -0.002 0.000 0.210 296 S C -0.433 174.336 174.600 0.283 0.000 1.329 296 S CA -0.483 57.838 58.200 0.201 0.000 1.267 296 S CB -0.063 63.354 63.200 0.361 0.000 1.086 296 S HN 0.346 nan 8.310 nan 0.000 0.468 297 Y N 0.302 120.711 120.300 0.182 0.000 4.409 297 Y HA -0.259 4.290 4.550 -0.002 0.000 0.228 297 Y C 1.182 177.316 175.900 0.391 0.000 1.108 297 Y CA 0.961 59.243 58.100 0.303 0.000 1.955 297 Y CB -2.118 36.630 38.460 0.479 0.000 1.615 297 Y HN 0.850 nan 8.280 nan 0.000 0.665 298 G N -0.481 108.513 108.800 0.324 0.000 2.741 298 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.222 298 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.222 298 G C 0.317 175.334 174.900 0.195 0.000 1.364 298 G CA -0.218 45.036 45.100 0.256 0.000 0.866 298 G HN 0.789 nan 8.290 nan 0.000 0.555 299 L N 0.007 121.276 121.223 0.076 0.000 2.141 299 L HA 0.044 4.383 4.340 -0.002 0.000 0.209 299 L C 3.003 179.885 176.870 0.019 0.000 1.094 299 L CA 2.950 57.727 54.840 -0.106 0.000 0.763 299 L CB -0.900 40.739 42.059 -0.701 0.000 0.908 299 L HN 0.756 nan 8.230 nan 0.000 0.437 300 C N -0.335 119.063 119.300 0.163 0.000 2.425 300 C HA -0.124 4.335 4.460 -0.002 0.000 0.277 300 C C 2.701 177.501 174.990 -0.317 0.000 1.280 300 C CA 1.064 60.053 59.018 -0.050 0.000 1.744 300 C CB -0.796 26.740 27.740 -0.340 0.000 1.989 300 C HN 0.671 nan 8.230 nan 0.000 0.491 301 E N -0.368 119.688 120.200 -0.240 0.000 2.086 301 E HA -0.131 4.218 4.350 -0.002 0.000 0.190 301 E C 1.861 178.435 176.600 -0.043 0.000 0.975 301 E CA 0.948 57.244 56.400 -0.174 0.000 0.813 301 E CB -0.592 29.183 29.700 0.124 0.000 0.768 301 E HN 0.666 nan 8.360 nan 0.000 0.457 302 Y N 1.386 121.649 120.300 -0.062 0.000 2.256 302 Y HA -0.238 4.311 4.550 -0.002 0.000 0.288 302 Y C 2.022 177.876 175.900 -0.077 0.000 1.155 302 Y CA 2.176 60.246 58.100 -0.049 0.000 1.203 302 Y CB 0.031 38.474 38.460 -0.028 0.000 0.980 302 Y HN 0.160 nan 8.280 nan 0.000 0.530 303 Q N -0.615 119.201 119.800 0.026 0.000 2.170 303 Q HA -0.194 4.145 4.340 -0.002 0.000 0.203 303 Q C 2.287 178.216 176.000 -0.118 0.000 0.976 303 Q CA 1.381 57.180 55.803 -0.006 0.000 0.858 303 Q CB -0.152 28.614 28.738 0.048 0.000 0.907 303 Q HN 0.497 nan 8.270 nan 0.000 0.433 304 R N -0.322 120.052 120.500 -0.209 0.000 2.090 304 R HA -0.051 4.288 4.340 -0.002 0.000 0.228 304 R C 2.286 178.416 176.300 -0.283 0.000 1.110 304 R CA 1.464 57.374 56.100 -0.317 0.000 0.973 304 R CB -0.151 29.824 30.300 -0.543 0.000 0.869 304 R HN 0.181 nan 8.270 nan 0.000 0.440 305 T N 1.653 116.037 114.554 -0.284 0.000 2.746 305 T HA -0.082 4.267 4.350 -0.002 0.000 0.267 305 T C 1.832 176.342 174.700 -0.316 0.000 1.039 305 T CA 0.948 62.838 62.100 -0.350 0.000 1.142 305 T CB -0.104 68.424 68.868 -0.567 0.000 0.866 305 T HN 0.133 nan 8.240 nan 0.000 0.444 306 L N 0.689 121.724 121.223 -0.312 0.000 2.083 306 L HA -0.110 4.229 4.340 -0.002 0.000 0.209 306 L C 2.783 179.604 176.870 -0.081 0.000 1.083 306 L CA 1.174 55.910 54.840 -0.173 0.000 0.752 306 L CB -0.400 41.599 42.059 -0.099 0.000 0.899 306 L HN 0.206 nan 8.230 nan 0.000 0.433 307 E N -0.006 120.137 120.200 -0.094 0.000 2.106 307 E HA -0.149 4.200 4.350 -0.002 0.000 0.192 307 E C 2.100 178.675 176.600 -0.042 0.000 0.984 307 E CA 0.974 57.336 56.400 -0.062 0.000 0.806 307 E CB -0.107 29.535 29.700 -0.096 0.000 0.750 307 E HN 0.192 nan 8.360 nan 0.000 0.458 308 V N 0.800 120.675 119.914 -0.064 0.000 2.343 308 V HA -0.245 3.874 4.120 -0.002 0.000 0.247 308 V C 2.395 178.534 176.094 0.074 0.000 1.051 308 V CA 1.435 63.738 62.300 0.006 0.000 1.036 308 V CB -0.467 31.316 31.823 -0.068 0.000 0.654 308 V HN 0.334 nan 8.190 nan 0.000 0.451 309 L N -0.356 120.869 121.223 0.002 0.000 2.042 309 L HA -0.226 4.113 4.340 -0.002 0.000 0.210 309 L C 2.568 179.538 176.870 0.168 0.000 1.076 309 L CA 1.929 56.815 54.840 0.078 0.000 0.749 309 L CB -0.863 41.240 42.059 0.073 0.000 0.893 309 L HN 0.362 nan 8.230 nan 0.000 0.432 310 K N -0.469 119.986 120.400 0.092 0.000 2.097 310 K HA -0.122 4.197 4.320 -0.002 0.000 0.206 310 K C 1.968 178.594 176.600 0.044 0.000 1.049 310 K CA 1.686 58.015 56.287 0.071 0.000 0.933 310 K CB -0.259 32.261 32.500 0.033 0.000 0.717 310 K HN 0.264 nan 8.250 nan 0.000 0.442 311 T N 0.200 114.766 114.554 0.021 0.000 2.962 311 T HA -0.091 4.258 4.350 -0.002 0.000 0.270 311 T C 1.061 175.622 174.700 -0.233 0.000 1.088 311 T CA 0.952 62.994 62.100 -0.096 0.000 1.127 311 T CB -0.100 68.698 68.868 -0.117 0.000 0.883 311 T HN 0.306 nan 8.240 nan 0.000 0.493 312 H N -0.591 118.515 119.070 0.060 0.000 2.594 312 H HA 0.355 4.909 4.556 -0.002 0.000 0.279 312 H C 1.723 177.169 175.328 0.197 0.000 1.042 312 H CA 0.364 56.484 56.048 0.120 0.000 1.177 312 H CB 0.528 30.365 29.762 0.126 0.000 1.524 312 H HN 0.468 nan 8.280 nan 0.000 0.537 313 G N 0.947 109.860 108.800 0.188 0.000 2.143 313 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.248 313 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.248 313 G C -0.448 174.493 174.900 0.068 0.000 0.991 313 G CA -0.043 45.110 45.100 0.088 0.000 0.689 313 G HN 0.251 nan 8.290 nan 0.000 0.522 314 W N 0.621 121.925 121.300 0.006 0.000 2.438 314 W HA 0.691 5.350 4.660 -0.002 0.000 0.324 314 W C 0.775 177.288 176.519 -0.010 0.000 1.119 314 W CA -0.133 57.205 57.345 -0.012 0.000 1.221 314 W CB 1.537 30.994 29.460 -0.005 0.000 1.253 314 W HN 0.240 nan 8.180 nan 0.000 0.555 315 S N 2.894 118.702 115.700 0.180 0.000 2.562 315 S HA 0.299 4.767 4.470 -0.002 0.000 0.275 315 S C -1.571 173.132 174.600 0.173 0.000 1.281 315 S CA -1.357 56.915 58.200 0.121 0.000 1.045 315 S CB 1.095 64.319 63.200 0.040 0.000 0.962 315 S HN 0.227 nan 8.310 nan 0.000 0.503 316 P HA -0.040 nan 4.420 nan 0.000 0.225 316 P C 1.218 178.624 177.300 0.177 0.000 1.148 316 P CA 0.766 63.956 63.100 0.150 0.000 0.779 316 P CB -0.039 31.730 31.700 0.115 0.000 0.780 317 S N -1.282 114.511 115.700 0.155 0.000 2.603 317 S HA -0.018 4.451 4.470 -0.002 0.000 0.229 317 S C 1.657 176.399 174.600 0.236 0.000 0.972 317 S CA 0.404 58.713 58.200 0.181 0.000 0.935 317 S CB -0.633 62.642 63.200 0.126 0.000 0.769 317 S HN 0.029 nan 8.310 nan 0.000 0.536 318 R N 0.169 120.796 120.500 0.211 0.000 2.317 318 R HA 0.275 4.614 4.340 -0.002 0.000 0.208 318 R C -0.220 176.292 176.300 0.353 0.000 0.914 318 R CA -0.034 56.188 56.100 0.203 0.000 1.060 318 R CB -0.799 29.663 30.300 0.270 0.000 1.015 318 R HN 0.408 nan 8.270 nan 0.000 0.498 319 C N 1.536 121.031 119.300 0.324 0.000 2.307 319 C HA 0.532 4.991 4.460 -0.002 0.000 0.340 319 C C 0.652 175.824 174.990 0.303 0.000 1.275 319 C CA -0.597 58.590 59.018 0.282 0.000 1.811 319 C CB 0.104 28.020 27.740 0.293 0.000 2.372 319 C HN 0.269 nan 8.230 nan 0.000 0.531 320 I N 4.986 125.693 120.570 0.227 0.000 2.641 320 I HA 0.224 4.393 4.170 -0.002 0.000 0.275 320 I C -2.408 173.789 176.117 0.133 0.000 1.129 320 I CA -1.473 59.941 61.300 0.190 0.000 1.094 320 I CB 1.223 39.319 38.000 0.161 0.000 1.232 320 I HN 0.326 nan 8.210 nan 0.000 0.503 321 P HA -0.082 nan 4.420 nan 0.000 0.265 321 P C -0.406 176.935 177.300 0.068 0.000 1.187 321 P CA 0.453 63.606 63.100 0.089 0.000 0.766 321 P CB 0.306 31.992 31.700 -0.024 0.000 0.820 322 H N 1.740 120.833 119.070 0.039 0.000 2.508 322 H HA 0.380 4.935 4.556 -0.002 0.000 0.358 322 H C 1.267 176.615 175.328 0.035 0.000 1.212 322 H CA 0.680 56.765 56.048 0.063 0.000 1.356 322 H CB 0.683 30.525 29.762 0.134 0.000 1.525 322 H HN 0.689 nan 8.280 nan 0.000 0.578 323 G N 0.677 109.027 108.800 -0.750 0.000 2.339 323 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.209 323 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.209 323 G C 1.078 175.977 174.900 -0.001 0.000 1.015 323 G CA 0.444 45.410 45.100 -0.225 0.000 0.635 323 G HN 1.639 nan 8.290 nan 0.000 0.499 324 G N 0.268 108.884 108.800 -0.306 0.000 2.305 324 G HA2 0.066 4.025 3.960 -0.002 0.000 0.287 324 G HA3 0.066 4.025 3.960 -0.002 0.000 0.287 324 G C 0.127 174.978 174.900 -0.082 0.000 1.036 324 G CA 1.647 46.586 45.100 -0.270 0.000 0.887 324 G HN 2.394 nan 8.290 nan 0.000 0.505 325 H N -3.954 115.111 119.070 -0.009 0.000 2.651 325 H HA 0.756 5.311 4.556 -0.002 0.000 0.353 325 H C 1.102 176.411 175.328 -0.031 0.000 1.178 325 H CA -0.858 55.227 56.048 0.063 0.000 1.224 325 H CB 0.732 30.503 29.762 0.015 0.000 1.702 325 H HN 0.005 nan 8.280 nan 0.000 0.550 326 Q N 0.414 120.353 119.800 0.232 0.000 2.291 326 Q HA -0.079 4.260 4.340 -0.002 0.000 0.206 326 Q C 1.847 177.856 176.000 0.017 0.000 0.976 326 Q CA 1.447 57.281 55.803 0.052 0.000 0.875 326 Q CB -0.178 28.560 28.738 -0.000 0.000 0.927 326 Q HN 0.749 nan 8.270 nan 0.000 0.450 327 M N -0.156 119.542 119.600 0.163 0.000 2.080 327 M HA -0.162 4.317 4.480 -0.002 0.000 0.260 327 M C 1.810 178.117 176.300 0.011 0.000 1.068 327 M CA 1.731 57.065 55.300 0.057 0.000 1.109 327 M CB -0.397 32.215 32.600 0.020 0.000 1.342 327 M HN 0.053 nan 8.290 nan 0.000 0.405 328 S N 0.438 116.151 115.700 0.022 0.000 2.368 328 S HA -0.110 4.359 4.470 -0.002 0.000 0.225 328 S C 1.869 176.386 174.600 -0.139 0.000 1.030 328 S CA 1.583 59.674 58.200 -0.182 0.000 0.999 328 S CB -0.659 62.307 63.200 -0.390 0.000 0.844 328 S HN 0.556 nan 8.310 nan 0.000 0.459 329 L N 1.763 122.919 121.223 -0.113 0.000 2.042 329 L HA -0.190 4.149 4.340 -0.002 0.000 0.210 329 L C 2.408 179.235 176.870 -0.072 0.000 1.076 329 L CA 1.097 55.889 54.840 -0.080 0.000 0.749 329 L CB -0.649 41.378 42.059 -0.053 0.000 0.893 329 L HN 0.356 nan 8.230 nan 0.000 0.432 330 N N 0.213 118.889 118.700 -0.040 0.000 2.106 330 N HA -0.129 4.610 4.740 -0.002 0.000 0.188 330 N C 1.940 177.450 175.510 0.001 0.000 1.029 330 N CA 1.448 54.522 53.050 0.040 0.000 0.848 330 N CB -0.071 38.451 38.487 0.058 0.000 1.007 330 N HN 0.339 nan 8.380 nan 0.000 0.423 331 I N 1.340 121.855 120.570 -0.093 0.000 2.226 331 I HA -0.219 3.950 4.170 -0.002 0.000 0.245 331 I C 2.485 178.562 176.117 -0.067 0.000 1.100 331 I CA 0.780 62.000 61.300 -0.134 0.000 1.374 331 I CB -0.337 37.505 38.000 -0.264 0.000 1.057 331 I HN 0.049 nan 8.210 nan 0.000 0.413 332 A N 0.967 123.755 122.820 -0.054 0.000 1.877 332 A HA -0.170 4.149 4.320 -0.002 0.000 0.216 332 A C 2.568 180.153 177.584 0.001 0.000 1.186 332 A CA 1.983 54.019 52.037 -0.001 0.000 0.620 332 A CB -0.901 18.102 19.000 0.005 0.000 0.822 332 A HN 0.423 nan 8.150 nan 0.000 0.443 333 A N -0.813 121.979 122.820 -0.047 0.000 1.933 333 A HA 0.153 4.472 4.320 -0.002 0.000 0.218 333 A C 2.342 179.940 177.584 0.024 0.000 1.175 333 A CA 1.950 53.935 52.037 -0.088 0.000 0.628 333 A CB -1.161 17.613 19.000 -0.377 0.000 0.814 333 A HN 0.706 nan 8.150 nan 0.000 0.444 334 G N -0.800 108.046 108.800 0.077 0.000 2.411 334 G HA2 0.094 4.053 3.960 -0.002 0.000 0.213 334 G HA3 0.094 4.053 3.960 -0.002 0.000 0.213 334 G C 1.287 176.188 174.900 0.002 0.000 1.166 334 G CA 0.721 45.880 45.100 0.097 0.000 0.802 334 G HN 0.405 nan 8.290 nan 0.000 0.533 335 L N 0.354 121.549 121.223 -0.047 0.000 2.640 335 L HA 0.330 4.669 4.340 -0.002 0.000 0.230 335 L C 1.535 178.407 176.870 0.004 0.000 1.123 335 L CA 0.262 55.051 54.840 -0.086 0.000 0.900 335 L CB 0.209 42.171 42.059 -0.161 0.000 1.146 335 L HN 0.312 nan 8.230 nan 0.000 0.484 336 G N 1.393 110.215 108.800 0.037 0.000 2.256 336 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.272 336 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.272 336 G C 0.068 175.032 174.900 0.107 0.000 1.076 336 G CA -0.165 44.978 45.100 0.071 0.000 0.882 336 G HN 0.201 nan 8.290 nan 0.000 0.497 337 L N -0.794 120.501 121.223 0.119 0.000 2.479 337 L HA 0.508 4.847 4.340 -0.002 0.000 0.248 337 L C 2.101 179.095 176.870 0.206 0.000 1.205 337 L CA 0.051 54.994 54.840 0.173 0.000 0.817 337 L CB 0.283 42.443 42.059 0.168 0.000 1.162 337 L HN 0.217 nan 8.230 nan 0.000 0.486 338 G N -0.774 108.194 108.800 0.280 0.000 2.484 338 G HA2 0.346 4.304 3.960 -0.002 0.000 0.218 338 G HA3 0.346 4.304 3.960 -0.002 0.000 0.218 338 G C 0.546 175.653 174.900 0.345 0.000 1.130 338 G CA 0.749 46.063 45.100 0.356 0.000 0.784 338 G HN 0.950 nan 8.290 nan 0.000 0.543 339 G N -1.148 107.830 108.800 0.297 0.000 2.356 339 G HA2 0.267 4.226 3.960 -0.002 0.000 0.266 339 G HA3 0.267 4.226 3.960 -0.002 0.000 0.266 339 G C -1.784 173.208 174.900 0.153 0.000 1.312 339 G CA -0.267 45.012 45.100 0.298 0.000 0.922 339 G HN 0.438 nan 8.290 nan 0.000 0.480 340 N N -0.650 118.075 118.700 0.041 0.000 2.494 340 N HA 0.418 5.157 4.740 -0.002 0.000 0.270 340 N C -1.027 174.315 175.510 -0.280 0.000 1.285 340 N CA -0.538 52.457 53.050 -0.092 0.000 0.812 340 N CB 2.617 41.011 38.487 -0.155 0.000 1.557 340 N HN 0.639 nan 8.380 nan 0.000 0.487 341 E N 0.538 120.486 120.200 -0.421 0.000 2.349 341 E HA 0.304 4.653 4.350 -0.002 0.000 0.262 341 E C -1.342 174.719 176.600 -0.898 0.000 1.088 341 E CA -0.259 55.550 56.400 -0.984 0.000 0.899 341 E CB 1.168 30.401 29.700 -0.778 0.000 1.044 341 E HN 0.348 nan 8.360 nan 0.000 0.420 342 S N 2.278 117.302 115.700 -1.127 0.000 2.546 342 S HA 0.400 4.869 4.470 -0.002 0.000 0.272 342 S C -1.886 172.253 174.600 -0.769 0.000 1.140 342 S CA -0.602 57.147 58.200 -0.751 0.000 0.920 342 S CB 0.499 63.404 63.200 -0.492 0.000 1.083 342 S HN 0.476 nan 8.310 nan 0.000 0.476 343 Y N 4.194 124.345 120.300 -0.249 0.000 2.837 343 Y HA 0.365 4.914 4.550 -0.002 0.000 0.356 343 Y C -2.032 173.834 175.900 -0.058 0.000 1.035 343 Y CA -1.875 56.141 58.100 -0.141 0.000 1.165 343 Y CB 0.968 39.451 38.460 0.039 0.000 1.147 343 Y HN 0.511 nan 8.280 nan 0.000 0.628 344 P HA -0.117 nan 4.420 nan 0.000 0.219 344 P C 0.181 177.581 177.300 0.166 0.000 1.146 344 P CA 1.633 64.855 63.100 0.204 0.000 0.808 344 P CB 0.415 32.330 31.700 0.359 0.000 0.779 345 D N -1.658 118.833 120.400 0.152 0.000 2.599 345 D HA 0.252 4.891 4.640 -0.002 0.000 0.249 345 D C 0.120 176.351 176.300 -0.114 0.000 1.313 345 D CA 0.118 54.140 54.000 0.036 0.000 0.815 345 D CB 0.672 41.506 40.800 0.057 0.000 1.077 345 D HN 0.193 nan 8.370 nan 0.000 0.492 346 L N -0.308 120.826 121.223 -0.149 0.000 2.422 346 L HA 0.357 4.696 4.340 -0.002 0.000 0.264 346 L C -0.331 176.301 176.870 -0.398 0.000 0.984 346 L CA -0.969 53.550 54.840 -0.536 0.000 0.819 346 L CB 1.969 43.551 42.059 -0.796 0.000 1.330 346 L HN -0.081 nan 8.230 nan 0.000 0.410 347 F N 0.331 120.158 119.950 -0.204 0.000 3.067 347 F HA -0.247 4.278 4.527 -0.002 0.000 0.279 347 F C 0.679 176.368 175.800 -0.186 0.000 0.945 347 F CA 0.150 58.046 58.000 -0.173 0.000 0.948 347 F CB -1.522 37.364 39.000 -0.191 0.000 0.898 347 F HN 0.540 nan 8.300 nan 0.000 0.746 348 Q N 1.751 121.476 119.800 -0.124 0.000 2.256 348 Q HA 0.252 4.591 4.340 -0.002 0.000 0.232 348 Q C -0.991 174.719 176.000 -0.483 0.000 0.965 348 Q CA -1.324 54.346 55.803 -0.221 0.000 0.908 348 Q CB 0.568 29.217 28.738 -0.148 0.000 1.209 348 Q HN 0.047 nan 8.270 nan 0.000 0.489 349 P HA 0.012 nan 4.420 nan 0.000 0.255 349 P C -0.548 176.551 177.300 -0.335 0.000 1.301 349 P CA 0.304 63.168 63.100 -0.394 0.000 0.817 349 P CB -0.027 31.483 31.700 -0.318 0.000 1.259 350 Y N 1.111 121.241 120.300 -0.284 0.000 2.530 350 Y HA 0.437 4.985 4.550 -0.002 0.000 0.340 350 Y C 1.663 177.464 175.900 -0.165 0.000 1.247 350 Y CA -0.176 57.562 58.100 -0.603 0.000 1.727 350 Y CB -0.239 37.627 38.460 -0.990 0.000 1.613 350 Y HN 0.133 nan 8.280 nan 0.000 0.464 351 G N -0.149 108.769 108.800 0.197 0.000 2.439 351 G HA2 0.358 4.317 3.960 -0.002 0.000 0.186 351 G HA3 0.358 4.317 3.960 -0.002 0.000 0.186 351 G C 0.013 174.958 174.900 0.076 0.000 1.260 351 G CA -0.064 45.185 45.100 0.248 0.000 1.020 351 G HN 0.994 nan 8.290 nan 0.000 0.470 352 G N -0.879 107.865 108.800 -0.093 0.000 2.574 352 G HA2 0.218 4.177 3.960 -0.002 0.000 0.282 352 G HA3 0.218 4.177 3.960 -0.002 0.000 0.282 352 G C 0.001 174.543 174.900 -0.595 0.000 1.257 352 G CA 0.908 45.869 45.100 -0.231 0.000 0.956 352 G HN 1.551 nan 8.290 nan 0.000 0.560 353 F N -0.208 119.808 119.950 0.110 0.000 2.706 353 F HA 0.657 5.183 4.527 -0.002 0.000 0.328 353 F C -2.146 173.714 175.800 0.101 0.000 1.123 353 F CA -1.701 56.356 58.000 0.094 0.000 0.978 353 F CB 1.305 40.334 39.000 0.049 0.000 1.404 353 F HN 0.363 nan 8.300 nan 0.000 0.497 354 P HA 0.093 nan 4.420 nan 0.000 0.272 354 P C -1.244 176.152 177.300 0.159 0.000 1.230 354 P CA -0.231 62.984 63.100 0.191 0.000 0.788 354 P CB 0.418 32.209 31.700 0.152 0.000 0.949 355 D N 1.066 121.537 120.400 0.118 0.000 2.412 355 D HA 0.260 4.899 4.640 -0.002 0.000 0.257 355 D C 1.528 177.866 176.300 0.063 0.000 1.217 355 D CA 1.612 55.663 54.000 0.085 0.000 0.897 355 D CB -0.021 40.821 40.800 0.069 0.000 1.132 355 D HN 0.645 nan 8.370 nan 0.000 0.493 356 G N 1.332 110.160 108.800 0.046 0.000 2.491 356 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.203 356 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.203 356 G C 0.382 175.281 174.900 -0.003 0.000 1.052 356 G CA -0.119 44.993 45.100 0.020 0.000 0.675 356 G HN 0.535 nan 8.290 nan 0.000 0.504 357 V N 3.477 123.397 119.914 0.009 0.000 2.901 357 V HA 0.457 4.576 4.120 -0.002 0.000 0.307 357 V C 0.884 176.889 176.094 -0.148 0.000 1.084 357 V CA 1.034 63.302 62.300 -0.054 0.000 1.184 357 V CB 0.837 32.650 31.823 -0.016 0.000 0.941 357 V HN 0.816 nan 8.190 nan 0.000 0.493 358 R N 2.287 122.655 120.500 -0.219 0.000 2.725 358 R HA 0.701 5.040 4.340 -0.002 0.000 0.277 358 R C -1.793 174.289 176.300 -0.364 0.000 0.987 358 R CA -0.971 54.966 56.100 -0.273 0.000 0.901 358 R CB 1.574 31.771 30.300 -0.171 0.000 1.207 358 R HN 0.288 nan 8.270 nan 0.000 0.463 359 V N 2.704 122.347 119.914 -0.451 0.000 2.387 359 V HA 0.131 4.250 4.120 -0.002 0.000 0.260 359 V C -0.131 175.775 176.094 -0.312 0.000 1.054 359 V CA 0.094 62.113 62.300 -0.469 0.000 0.967 359 V CB 0.250 31.621 31.823 -0.755 0.000 1.036 359 V HN 0.738 nan 8.190 nan 0.000 0.481 360 E N 5.385 125.478 120.200 -0.179 0.000 2.220 360 E HA 0.410 4.759 4.350 -0.002 0.000 0.256 360 E C -0.312 176.286 176.600 -0.003 0.000 0.881 360 E CA -0.686 55.655 56.400 -0.099 0.000 0.766 360 E CB 1.041 30.691 29.700 -0.084 0.000 1.187 360 E HN 0.629 nan 8.360 nan 0.000 0.419 361 N N 2.044 120.753 118.700 0.016 0.000 2.815 361 N HA -0.172 4.567 4.740 -0.002 0.000 0.248 361 N C 0.624 176.297 175.510 0.273 0.000 1.110 361 N CA 1.047 54.164 53.050 0.112 0.000 0.699 361 N CB -1.109 37.434 38.487 0.094 0.000 1.040 361 N HN 1.055 nan 8.380 nan 0.000 0.555 362 G N -0.844 108.037 108.800 0.134 0.000 2.168 362 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.257 362 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.257 362 G C -0.154 174.689 174.900 -0.096 0.000 0.997 362 G CA 1.244 46.392 45.100 0.081 0.000 0.708 362 G HN 0.792 nan 8.290 nan 0.000 0.520 363 H N -1.072 117.999 119.070 0.002 0.000 2.928 363 H HA 0.731 5.286 4.556 -0.002 0.000 0.371 363 H C 0.190 175.449 175.328 -0.114 0.000 1.186 363 H CA -0.257 55.788 56.048 -0.005 0.000 1.134 363 H CB 1.670 31.460 29.762 0.048 0.000 1.824 363 H HN 0.617 nan 8.280 nan 0.000 0.554 364 I N -2.064 118.509 120.570 0.006 0.000 3.042 364 I HA 0.714 4.883 4.170 -0.002 0.000 0.310 364 I C -0.800 175.294 176.117 -0.039 0.000 1.117 364 I CA -0.541 60.683 61.300 -0.126 0.000 1.003 364 I CB 2.421 40.234 38.000 -0.312 0.000 1.228 364 I HN 0.441 nan 8.210 nan 0.000 0.443 365 T N 4.971 119.489 114.554 -0.061 0.000 2.791 365 T HA 0.469 4.818 4.350 -0.002 0.000 0.288 365 T C -0.103 174.569 174.700 -0.047 0.000 0.999 365 T CA -0.466 61.607 62.100 -0.046 0.000 0.952 365 T CB 0.906 69.756 68.868 -0.030 0.000 0.938 365 T HN 0.464 nan 8.240 nan 0.000 0.444 366 M N 5.976 125.505 119.600 -0.118 0.000 2.356 366 M HA 0.170 4.649 4.480 -0.002 0.000 0.348 366 M C -1.970 174.355 176.300 0.042 0.000 1.595 366 M CA -2.226 52.998 55.300 -0.126 0.000 1.095 366 M CB -0.455 31.790 32.600 -0.591 0.000 1.963 366 M HN 0.314 nan 8.290 nan 0.000 0.459 367 P HA 0.113 nan 4.420 nan 0.000 0.277 367 P C -0.629 176.810 177.300 0.232 0.000 1.240 367 P CA -0.265 62.919 63.100 0.140 0.000 0.798 367 P CB 0.953 32.713 31.700 0.100 0.000 0.979 368 D N 2.230 122.738 120.400 0.180 0.000 2.688 368 D HA 0.169 4.808 4.640 -0.002 0.000 0.228 368 D C 0.192 176.531 176.300 0.066 0.000 1.116 368 D CA 0.303 54.386 54.000 0.138 0.000 1.023 368 D CB -0.183 40.666 40.800 0.082 0.000 1.100 368 D HN 0.235 nan 8.370 nan 0.000 0.487 369 L N 2.307 123.581 121.223 0.085 0.000 2.334 369 L HA 0.331 4.670 4.340 -0.002 0.000 0.277 369 L C -1.880 174.992 176.870 0.002 0.000 1.075 369 L CA -1.881 52.984 54.840 0.041 0.000 0.804 369 L CB 1.136 43.228 42.059 0.055 0.000 1.174 369 L HN -0.062 nan 8.230 nan 0.000 0.438 370 P HA 0.124 nan 4.420 nan 0.000 0.271 370 P C 0.362 177.656 177.300 -0.011 0.000 1.216 370 P CA 0.545 63.633 63.100 -0.021 0.000 0.776 370 P CB 1.132 32.828 31.700 -0.007 0.000 0.881 371 G N 2.873 111.662 108.800 -0.018 0.000 2.539 371 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.256 371 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.256 371 G C 0.886 175.764 174.900 -0.038 0.000 1.233 371 G CA 0.085 45.184 45.100 -0.001 0.000 0.936 371 G HN 0.428 nan 8.290 nan 0.000 0.571 372 I N 1.741 122.246 120.570 -0.109 0.000 2.394 372 I HA 0.178 4.347 4.170 -0.002 0.000 0.251 372 I C 2.366 178.323 176.117 -0.266 0.000 1.136 372 I CA 1.785 62.915 61.300 -0.283 0.000 1.425 372 I CB -0.435 37.135 38.000 -0.718 0.000 1.079 372 I HN 1.965 nan 8.210 nan 0.000 0.425 373 G N -0.123 108.574 108.800 -0.172 0.000 2.138 373 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.193 373 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.193 373 G C 0.630 175.554 174.900 0.040 0.000 0.998 373 G CA -0.212 44.864 45.100 -0.040 0.000 0.668 373 G HN 0.332 nan 8.290 nan 0.000 0.516 374 F N 0.662 120.698 119.950 0.143 0.000 2.202 374 F HA -0.044 4.482 4.527 -0.002 0.000 0.301 374 F C 2.533 178.383 175.800 0.084 0.000 1.082 374 F CA 1.410 59.512 58.000 0.169 0.000 1.313 374 F CB 0.023 39.181 39.000 0.263 0.000 1.024 374 F HN 0.246 nan 8.300 nan 0.000 0.495 375 E N 0.229 120.490 120.200 0.102 0.000 2.209 375 E HA -0.160 4.189 4.350 -0.002 0.000 0.196 375 E C 2.361 178.911 176.600 -0.083 0.000 0.993 375 E CA 1.031 57.253 56.400 -0.297 0.000 0.819 375 E CB -0.775 28.677 29.700 -0.413 0.000 0.745 375 E HN 0.375 nan 8.360 nan 0.000 0.477 376 G N 0.249 109.071 108.800 0.038 0.000 2.559 376 G HA2 -0.221 3.737 3.960 -0.002 0.000 0.216 376 G HA3 -0.221 3.737 3.960 -0.002 0.000 0.216 376 G C 0.629 175.596 174.900 0.111 0.000 1.126 376 G CA 0.062 45.203 45.100 0.069 0.000 0.778 376 G HN 0.102 nan 8.290 nan 0.000 0.543 377 K N 1.237 121.733 120.400 0.160 0.000 2.419 377 K HA 0.291 4.610 4.320 -0.002 0.000 0.244 377 K C 1.744 178.444 176.600 0.166 0.000 1.045 377 K CA 0.151 56.538 56.287 0.166 0.000 1.004 377 K CB 0.674 33.298 32.500 0.207 0.000 1.376 377 K HN 0.145 nan 8.250 nan 0.000 0.460 378 S N 2.725 118.506 115.700 0.134 0.000 2.368 378 S HA -0.268 4.201 4.470 -0.002 0.000 0.226 378 S C 1.404 176.064 174.600 0.100 0.000 1.044 378 S CA 1.936 60.220 58.200 0.141 0.000 1.062 378 S CB -0.372 62.885 63.200 0.096 0.000 0.931 378 S HN 0.813 nan 8.310 nan 0.000 0.440 379 D N 1.250 121.679 120.400 0.049 0.000 2.263 379 D HA -0.081 4.558 4.640 -0.002 0.000 0.208 379 D C 2.025 178.302 176.300 -0.039 0.000 0.971 379 D CA 0.832 54.827 54.000 -0.010 0.000 0.867 379 D CB -0.399 40.379 40.800 -0.038 0.000 0.929 379 D HN 0.510 nan 8.370 nan 0.000 0.492 380 L N -0.914 120.316 121.223 0.012 0.000 2.145 380 L HA -0.083 4.256 4.340 -0.002 0.000 0.201 380 L C 2.507 179.381 176.870 0.007 0.000 1.075 380 L CA 0.482 55.321 54.840 -0.001 0.000 0.773 380 L CB -0.316 41.781 42.059 0.063 0.000 0.936 380 L HN -0.122 nan 8.230 nan 0.000 0.451 381 Y N 1.398 121.668 120.300 -0.049 0.000 2.256 381 Y HA -0.327 4.222 4.550 -0.002 0.000 0.288 381 Y C 2.602 178.432 175.900 -0.118 0.000 1.155 381 Y CA 1.963 60.005 58.100 -0.096 0.000 1.203 381 Y CB -0.268 38.194 38.460 0.002 0.000 0.980 381 Y HN 0.138 nan 8.280 nan 0.000 0.530 382 K N -0.015 120.294 120.400 -0.153 0.000 2.032 382 K HA -0.267 4.052 4.320 -0.002 0.000 0.209 382 K C 1.995 178.449 176.600 -0.242 0.000 1.048 382 K CA 1.978 58.141 56.287 -0.206 0.000 0.927 382 K CB -0.172 32.276 32.500 -0.087 0.000 0.712 382 K HN 0.206 nan 8.250 nan 0.000 0.441 383 E N 0.462 120.556 120.200 -0.177 0.000 2.077 383 E HA -0.126 4.222 4.350 -0.002 0.000 0.193 383 E C 1.951 178.420 176.600 -0.219 0.000 0.989 383 E CA 1.579 57.901 56.400 -0.128 0.000 0.800 383 E CB -0.018 29.685 29.700 0.005 0.000 0.746 383 E HN 0.348 nan 8.360 nan 0.000 0.452 384 M N 0.268 119.632 119.600 -0.393 0.000 2.099 384 M HA -0.141 4.338 4.480 -0.002 0.000 0.262 384 M C 2.103 178.051 176.300 -0.586 0.000 1.067 384 M CA 1.763 56.663 55.300 -0.667 0.000 1.124 384 M CB -0.391 31.451 32.600 -1.264 0.000 1.353 384 M HN 0.007 nan 8.290 nan 0.000 0.410 385 K N 0.594 120.576 120.400 -0.696 0.000 2.362 385 K HA 0.062 4.381 4.320 -0.002 0.000 0.200 385 K C 1.761 178.252 176.600 -0.182 0.000 1.046 385 K CA 1.258 57.305 56.287 -0.401 0.000 0.952 385 K CB -0.295 31.828 32.500 -0.628 0.000 0.753 385 K HN 0.221 nan 8.250 nan 0.000 0.466 386 A N 1.458 124.162 122.820 -0.194 0.000 2.014 386 A HA -0.015 4.304 4.320 -0.002 0.000 0.218 386 A C 2.057 179.614 177.584 -0.045 0.000 1.163 386 A CA 0.730 52.707 52.037 -0.100 0.000 0.652 386 A CB -0.312 18.630 19.000 -0.097 0.000 0.808 386 A HN 0.337 nan 8.150 nan 0.000 0.449 387 L N -1.348 119.855 121.223 -0.033 0.000 2.068 387 L HA 0.422 4.761 4.340 -0.002 0.000 0.204 387 L C 0.766 177.679 176.870 0.071 0.000 1.076 387 L CA 1.730 56.586 54.840 0.026 0.000 0.753 387 L CB -0.238 41.852 42.059 0.052 0.000 0.910 387 L HN 0.408 nan 8.230 nan 0.000 0.439 388 A N -1.139 121.761 122.820 0.134 0.000 2.577 388 A HA 0.654 4.972 4.320 -0.002 0.000 0.297 388 A C -0.892 176.805 177.584 0.188 0.000 1.060 388 A CA -0.508 51.613 52.037 0.140 0.000 0.697 388 A CB 1.035 20.115 19.000 0.134 0.000 1.281 388 A HN 0.227 nan 8.150 nan 0.000 0.402 389 E N 0.000 120.274 120.200 0.123 0.000 2.725 389 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 389 E CA 0.000 56.483 56.400 0.138 0.000 0.976 389 E CB 0.000 29.757 29.700 0.096 0.000 0.812 389 E HN 0.000 nan 8.360 nan 0.000 0.440