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 1sja_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLSGVELRR VQMPLVAPFR TSFGTQSVRE LLLLRAVTPA GEGWGECVTM DATA SEQUENCE AGPLYSSEYN DGAEHVLRHY LIPALLAAED ITAAKVTPLL AKFKGHRMAK DATA SEQUENCE GALEMAVLDA ELRAHERSFA AELGSVRDSV PCGVSVGIMD TIPQLLDVVG DATA SEQUENCE GYLDEGYVRI KLKIEPGWDV EPVRAVRERF GDDVLLQVDA NTAYTLGDAP DATA SEQUENCE QLARLDPFGL LLIEQPLEEE DVLGHAELAR RIQTPICLDE SIVSARAAAD DATA SEQUENCE AIKLGAVQIV NIKPGRVGGY LEARRVHDVC AAHGIPVWCG GMIETGLGRA DATA SEQUENCE ANVALASLPN FTLPGDTSAS DRFYKTDITE PFVLSGGHLP VPTGPGLGVA DATA SEQUENCE PIPELLDEVT TAKVWIGS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.315 55.300 0.026 0.000 0.988 1 M CB 0.000 32.618 32.600 0.030 0.000 1.302 2 K N 2.369 122.777 120.400 0.013 0.000 2.615 2 K HA 0.386 4.706 4.320 -0.001 0.000 0.249 2 K C -2.305 174.299 176.600 0.007 0.000 0.977 2 K CA -0.543 55.749 56.287 0.010 0.000 0.833 2 K CB 1.643 34.149 32.500 0.011 0.000 1.208 2 K HN 0.611 nan 8.250 nan 0.000 0.443 3 L N 3.647 124.868 121.223 -0.004 0.000 2.418 3 L HA 0.202 4.542 4.340 -0.001 0.000 0.274 3 L C 0.877 177.739 176.870 -0.013 0.000 1.135 3 L CA 0.890 55.718 54.840 -0.019 0.000 0.870 3 L CB 0.863 42.895 42.059 -0.045 0.000 1.154 3 L HN 0.714 nan 8.230 nan 0.000 0.462 4 S N 2.388 118.097 115.700 0.014 0.000 2.439 4 S HA 0.523 4.992 4.470 -0.001 0.000 0.224 4 S C 0.665 175.297 174.600 0.053 0.000 1.029 4 S CA 0.403 58.650 58.200 0.079 0.000 0.946 4 S CB 0.163 63.447 63.200 0.139 0.000 0.797 4 S HN 0.956 nan 8.310 nan 0.000 0.504 5 G N 0.041 108.757 108.800 -0.139 0.000 2.324 5 G HA2 0.414 4.374 3.960 -0.001 0.000 0.293 5 G HA3 0.414 4.374 3.960 -0.001 0.000 0.293 5 G C -2.100 172.408 174.900 -0.652 0.000 1.297 5 G CA -0.658 44.052 45.100 -0.649 0.000 0.853 5 G HN 0.192 nan 8.290 nan 0.000 0.535 6 V N -0.256 119.108 119.914 -0.917 0.000 2.808 6 V HA 0.657 4.777 4.120 -0.001 0.000 0.308 6 V C -0.450 175.382 176.094 -0.437 0.000 1.099 6 V CA -0.743 61.258 62.300 -0.497 0.000 0.920 6 V CB 1.935 33.552 31.823 -0.343 0.000 1.014 6 V HN 0.916 nan 8.190 nan 0.000 0.425 7 E N 3.409 123.529 120.200 -0.135 0.000 2.055 7 E HA 0.507 4.857 4.350 -0.001 0.000 0.274 7 E C -1.198 175.382 176.600 -0.032 0.000 0.949 7 E CA -0.531 55.890 56.400 0.034 0.000 0.775 7 E CB 1.074 30.864 29.700 0.150 0.000 1.097 7 E HN 0.610 nan 8.360 nan 0.000 0.404 8 L N 4.552 125.757 121.223 -0.030 0.000 2.331 8 L HA 0.355 4.695 4.340 -0.001 0.000 0.278 8 L C 0.435 177.329 176.870 0.039 0.000 1.106 8 L CA 0.117 54.948 54.840 -0.015 0.000 0.824 8 L CB 0.695 42.725 42.059 -0.049 0.000 1.142 8 L HN 0.444 nan 8.230 nan 0.000 0.443 9 R N 2.744 123.284 120.500 0.067 0.000 2.621 9 R HA 0.495 4.835 4.340 -0.001 0.000 0.292 9 R C -1.072 175.274 176.300 0.077 0.000 0.969 9 R CA -1.153 55.003 56.100 0.094 0.000 0.887 9 R CB 2.206 32.606 30.300 0.167 0.000 1.180 9 R HN 0.436 nan 8.270 nan 0.000 0.450 10 R N 1.731 122.267 120.500 0.061 0.000 2.346 10 R HA 0.472 4.812 4.340 -0.001 0.000 0.311 10 R C -1.262 175.063 176.300 0.042 0.000 0.983 10 R CA -0.364 55.766 56.100 0.050 0.000 0.880 10 R CB 1.490 31.816 30.300 0.043 0.000 1.100 10 R HN 0.276 nan 8.270 nan 0.000 0.453 11 V N 3.977 123.910 119.914 0.032 0.000 2.709 11 V HA 0.416 4.536 4.120 -0.001 0.000 0.308 11 V C -0.681 175.410 176.094 -0.005 0.000 1.062 11 V CA -0.813 61.490 62.300 0.006 0.000 0.901 11 V CB 1.916 33.733 31.823 -0.010 0.000 1.003 11 V HN 0.706 nan 8.190 nan 0.000 0.425 12 Q N 3.606 123.395 119.800 -0.018 0.000 2.331 12 Q HA 0.750 5.090 4.340 -0.001 0.000 0.267 12 Q C -1.267 174.701 176.000 -0.054 0.000 1.006 12 Q CA -0.438 55.356 55.803 -0.015 0.000 0.818 12 Q CB 2.029 30.770 28.738 0.005 0.000 1.276 12 Q HN 0.729 nan 8.270 nan 0.000 0.450 13 M N 5.013 124.576 119.600 -0.062 0.000 2.124 13 M HA 0.377 4.857 4.480 -0.001 0.000 0.280 13 M C -2.476 173.835 176.300 0.019 0.000 0.954 13 M CA -2.009 53.216 55.300 -0.126 0.000 0.958 13 M CB 2.118 34.444 32.600 -0.456 0.000 1.611 13 M HN 0.323 nan 8.290 nan 0.000 0.449 14 P HA 0.121 nan 4.420 nan 0.000 0.268 14 P C -0.777 176.649 177.300 0.210 0.000 1.204 14 P CA -0.022 63.144 63.100 0.110 0.000 0.768 14 P CB 0.471 32.219 31.700 0.081 0.000 0.842 15 L N 3.173 124.524 121.223 0.213 0.000 2.417 15 L HA 0.073 4.413 4.340 -0.001 0.000 0.268 15 L C 1.998 178.999 176.870 0.218 0.000 1.158 15 L CA -0.491 54.505 54.840 0.260 0.000 0.819 15 L CB 0.762 42.962 42.059 0.236 0.000 1.112 15 L HN 0.188 nan 8.230 nan 0.000 0.458 16 V N 2.325 122.380 119.914 0.235 0.000 2.594 16 V HA -0.105 4.015 4.120 -0.001 0.000 0.253 16 V C 0.748 176.918 176.094 0.127 0.000 1.069 16 V CA 1.613 64.008 62.300 0.159 0.000 1.082 16 V CB -0.121 31.777 31.823 0.124 0.000 0.680 16 V HN 0.869 nan 8.190 nan 0.000 0.469 17 A N -0.802 122.115 122.820 0.163 0.000 2.560 17 A HA 0.603 4.923 4.320 -0.001 0.000 0.300 17 A C -3.091 174.615 177.584 0.202 0.000 1.062 17 A CA -1.024 51.100 52.037 0.145 0.000 0.767 17 A CB 0.723 19.791 19.000 0.113 0.000 1.288 17 A HN 0.038 nan 8.150 nan 0.000 0.396 18 P HA 0.170 nan 4.420 nan 0.000 0.260 18 P C -0.840 176.591 177.300 0.218 0.000 1.172 18 P CA 0.602 63.797 63.100 0.157 0.000 0.760 18 P CB -0.039 31.707 31.700 0.076 0.000 0.773 19 F N 4.319 124.305 119.950 0.060 0.000 2.361 19 F HA 0.382 4.909 4.527 -0.001 0.000 0.364 19 F C 0.628 176.400 175.800 -0.047 0.000 1.117 19 F CA -0.969 57.063 58.000 0.052 0.000 1.071 19 F CB 0.813 39.879 39.000 0.110 0.000 1.188 19 F HN 0.144 nan 8.300 nan 0.000 0.464 20 R N 4.526 124.652 120.500 -0.624 0.000 2.255 20 R HA 0.511 4.851 4.340 -0.001 0.000 0.326 20 R C -0.804 175.034 176.300 -0.770 0.000 0.986 20 R CA -0.129 55.627 56.100 -0.572 0.000 0.847 20 R CB 1.215 31.287 30.300 -0.380 0.000 1.111 20 R HN 0.741 nan 8.270 nan 0.000 0.452 21 T N 0.523 114.648 114.554 -0.716 0.000 2.910 21 T HA 0.079 4.429 4.350 -0.001 0.000 0.287 21 T C 1.179 175.585 174.700 -0.491 0.000 1.050 21 T CA -0.337 61.325 62.100 -0.730 0.000 1.011 21 T CB 1.651 69.764 68.868 -1.259 0.000 1.195 21 T HN 0.682 nan 8.240 nan 0.000 0.540 22 S N 0.526 116.037 115.700 -0.315 0.000 2.469 22 S HA -0.094 4.376 4.470 -0.001 0.000 0.238 22 S C 1.462 176.050 174.600 -0.021 0.000 0.998 22 S CA 1.306 59.437 58.200 -0.115 0.000 0.957 22 S CB -0.787 62.415 63.200 0.003 0.000 0.764 22 S HN 0.695 nan 8.310 nan 0.000 0.514 23 F N -0.325 119.611 119.950 -0.024 0.000 2.727 23 F HA 0.687 5.214 4.527 -0.001 0.000 0.302 23 F C 0.936 176.719 175.800 -0.029 0.000 1.097 23 F CA -0.216 57.776 58.000 -0.013 0.000 1.330 23 F CB -0.235 38.782 39.000 0.028 0.000 1.084 23 F HN 0.399 nan 8.300 nan 0.000 0.578 24 G N 0.145 108.889 108.800 -0.094 0.000 2.347 24 G HA2 0.217 4.176 3.960 -0.001 0.000 0.341 24 G HA3 0.217 4.176 3.960 -0.001 0.000 0.341 24 G C -1.187 173.611 174.900 -0.170 0.000 1.287 24 G CA -0.646 44.414 45.100 -0.067 0.000 0.984 24 G HN 0.170 nan 8.290 nan 0.000 0.526 25 T N 0.273 114.771 114.554 -0.092 0.000 2.929 25 T HA 0.703 5.053 4.350 -0.001 0.000 0.284 25 T C -0.109 174.590 174.700 -0.003 0.000 1.014 25 T CA -0.275 61.769 62.100 -0.094 0.000 1.051 25 T CB 1.836 70.652 68.868 -0.086 0.000 1.028 25 T HN 0.654 nan 8.240 nan 0.000 0.485 26 Q N 0.780 120.601 119.800 0.035 0.000 2.295 26 Q HA 0.361 4.701 4.340 -0.001 0.000 0.259 26 Q C -0.134 175.944 176.000 0.130 0.000 0.966 26 Q CA -0.401 55.463 55.803 0.103 0.000 0.763 26 Q CB 1.205 30.038 28.738 0.158 0.000 1.283 26 Q HN 0.759 nan 8.270 nan 0.000 0.445 27 S N 1.248 117.009 115.700 0.102 0.000 2.483 27 S HA 0.181 4.650 4.470 -0.001 0.000 0.221 27 S C 0.561 175.229 174.600 0.112 0.000 1.030 27 S CA 0.018 58.281 58.200 0.106 0.000 0.925 27 S CB 0.670 63.916 63.200 0.076 0.000 0.795 27 S HN 0.385 nan 8.310 nan 0.000 0.511 28 V N 1.255 121.229 119.914 0.099 0.000 3.126 28 V HA 0.589 4.709 4.120 -0.001 0.000 0.314 28 V C -0.459 175.693 176.094 0.097 0.000 1.138 28 V CA -1.026 61.333 62.300 0.098 0.000 1.034 28 V CB 2.031 33.898 31.823 0.074 0.000 1.075 28 V HN 0.071 nan 8.190 nan 0.000 0.442 29 R N 1.796 122.356 120.500 0.100 0.000 2.472 29 R HA 0.387 4.726 4.340 -0.001 0.000 0.294 29 R C -0.736 175.600 176.300 0.060 0.000 1.243 29 R CA -0.298 55.858 56.100 0.093 0.000 1.023 29 R CB 1.274 31.669 30.300 0.157 0.000 1.157 29 R HN 0.850 nan 8.270 nan 0.000 0.530 30 E N 3.163 123.398 120.200 0.058 0.000 2.313 30 E HA 0.302 4.652 4.350 -0.001 0.000 0.276 30 E C -0.406 176.224 176.600 0.049 0.000 1.031 30 E CA -0.332 56.097 56.400 0.049 0.000 0.857 30 E CB 0.885 30.620 29.700 0.059 0.000 1.040 30 E HN 0.380 nan 8.360 nan 0.000 0.408 31 L N 0.240 121.486 121.223 0.040 0.000 2.403 31 L HA 0.608 4.948 4.340 -0.001 0.000 0.253 31 L C -1.356 175.545 176.870 0.050 0.000 1.045 31 L CA -0.984 53.884 54.840 0.046 0.000 0.845 31 L CB 0.907 42.993 42.059 0.045 0.000 1.447 31 L HN 0.380 nan 8.230 nan 0.000 0.411 32 L N 1.716 122.974 121.223 0.058 0.000 2.313 32 L HA 0.679 5.019 4.340 -0.001 0.000 0.283 32 L C -1.206 175.718 176.870 0.091 0.000 1.013 32 L CA -0.474 54.404 54.840 0.063 0.000 0.816 32 L CB 1.717 43.805 42.059 0.049 0.000 1.236 32 L HN 0.563 nan 8.230 nan 0.000 0.419 33 L N 5.078 126.371 121.223 0.116 0.000 2.401 33 L HA 0.599 4.938 4.340 -0.001 0.000 0.266 33 L C -1.222 175.742 176.870 0.156 0.000 0.991 33 L CA -0.680 54.277 54.840 0.195 0.000 0.818 33 L CB 2.525 44.767 42.059 0.305 0.000 1.321 33 L HN 0.490 nan 8.230 nan 0.000 0.413 34 L N 3.239 124.544 121.223 0.136 0.000 2.381 34 L HA 0.564 4.903 4.340 -0.001 0.000 0.274 34 L C -0.387 176.326 176.870 -0.262 0.000 0.988 34 L CA -0.502 54.315 54.840 -0.037 0.000 0.824 34 L CB 2.075 44.115 42.059 -0.032 0.000 1.263 34 L HN 0.477 nan 8.230 nan 0.000 0.410 35 R N 2.580 122.793 120.500 -0.479 0.000 2.247 35 R HA 0.614 4.953 4.340 -0.001 0.000 0.329 35 R C -0.442 175.618 176.300 -0.400 0.000 1.014 35 R CA -0.474 55.135 56.100 -0.819 0.000 0.907 35 R CB 1.449 31.130 30.300 -1.033 0.000 1.146 35 R HN 0.772 nan 8.270 nan 0.000 0.499 36 A N 3.910 126.535 122.820 -0.325 0.000 2.404 36 A HA 0.276 4.596 4.320 -0.001 0.000 0.273 36 A C -0.184 177.332 177.584 -0.114 0.000 1.144 36 A CA -0.305 51.629 52.037 -0.173 0.000 0.806 36 A CB 0.772 19.709 19.000 -0.105 0.000 1.080 36 A HN 0.471 nan 8.150 nan 0.000 0.509 37 V N 4.088 123.977 119.914 -0.041 0.000 2.347 37 V HA 0.530 4.650 4.120 -0.001 0.000 0.280 37 V C 0.527 176.647 176.094 0.042 0.000 1.021 37 V CA 0.142 62.470 62.300 0.048 0.000 0.847 37 V CB 1.350 33.306 31.823 0.222 0.000 0.990 37 V HN 1.085 nan 8.190 nan 0.000 0.444 38 T N 3.122 117.692 114.554 0.028 0.000 2.908 38 T HA 0.509 4.859 4.350 -0.001 0.000 0.290 38 T C -1.971 172.744 174.700 0.026 0.000 1.034 38 T CA -2.164 59.950 62.100 0.024 0.000 1.010 38 T CB 2.095 70.972 68.868 0.014 0.000 1.068 38 T HN 0.345 nan 8.240 nan 0.000 0.481 39 P HA -0.051 nan 4.420 nan 0.000 0.220 39 P C 1.285 178.589 177.300 0.007 0.000 1.144 39 P CA 1.185 64.294 63.100 0.016 0.000 0.800 39 P CB -0.202 31.505 31.700 0.012 0.000 0.772 40 A N -0.968 121.855 122.820 0.005 0.000 1.862 40 A HA 0.475 4.795 4.320 -0.001 0.000 0.211 40 A C 1.385 178.972 177.584 0.005 0.000 1.220 40 A CA 1.517 53.553 52.037 -0.002 0.000 0.616 40 A CB -0.812 18.181 19.000 -0.013 0.000 0.878 40 A HN 0.351 nan 8.150 nan 0.000 0.453 41 G N -1.492 107.314 108.800 0.010 0.000 2.634 41 G HA2 0.512 4.471 3.960 -0.001 0.000 0.309 41 G HA3 0.512 4.471 3.960 -0.001 0.000 0.309 41 G C -1.554 173.353 174.900 0.012 0.000 1.299 41 G CA -0.585 44.525 45.100 0.017 0.000 0.798 41 G HN 0.245 nan 8.290 nan 0.000 0.490 42 E N -1.195 119.014 120.200 0.015 0.000 2.250 42 E HA 0.578 4.927 4.350 -0.001 0.000 0.269 42 E C -0.190 176.395 176.600 -0.026 0.000 1.018 42 E CA -0.578 55.802 56.400 -0.033 0.000 0.873 42 E CB 1.986 31.671 29.700 -0.025 0.000 1.134 42 E HN 0.693 nan 8.360 nan 0.000 0.403 43 G N 0.948 109.668 108.800 -0.134 0.000 2.667 43 G HA2 0.469 4.429 3.960 -0.001 0.000 0.298 43 G HA3 0.469 4.429 3.960 -0.001 0.000 0.298 43 G C -1.959 172.788 174.900 -0.255 0.000 1.377 43 G CA -0.684 44.381 45.100 -0.058 0.000 0.964 43 G HN 0.355 nan 8.290 nan 0.000 0.493 44 W N 0.053 121.369 121.300 0.028 0.000 2.706 44 W HA 0.718 5.378 4.660 -0.001 0.000 0.346 44 W C 0.378 176.913 176.519 0.026 0.000 1.071 44 W CA -0.333 57.022 57.345 0.016 0.000 1.206 44 W CB 2.955 32.410 29.460 -0.009 0.000 1.413 44 W HN 0.827 nan 8.180 nan 0.000 0.542 45 G N 1.049 110.020 108.800 0.286 0.000 2.696 45 G HA2 0.567 4.527 3.960 -0.001 0.000 0.295 45 G HA3 0.567 4.527 3.960 -0.001 0.000 0.295 45 G C -2.113 172.916 174.900 0.216 0.000 1.398 45 G CA -0.671 44.555 45.100 0.210 0.000 0.920 45 G HN 0.364 nan 8.290 nan 0.000 0.492 46 E N -0.132 120.176 120.200 0.181 0.000 2.272 46 E HA 0.499 4.848 4.350 -0.001 0.000 0.269 46 E C -1.237 175.434 176.600 0.120 0.000 0.877 46 E CA -0.660 55.828 56.400 0.146 0.000 0.755 46 E CB 2.457 32.233 29.700 0.127 0.000 1.192 46 E HN 0.525 nan 8.360 nan 0.000 0.422 47 C N 4.083 123.438 119.300 0.091 0.000 2.355 47 C HA 0.368 4.828 4.460 -0.001 0.000 0.332 47 C C 1.502 176.524 174.990 0.052 0.000 1.255 47 C CA -0.467 58.592 59.018 0.068 0.000 1.792 47 C CB 0.294 28.068 27.740 0.058 0.000 2.300 47 C HN 0.716 nan 8.230 nan 0.000 0.515 48 V N 2.988 122.923 119.914 0.035 0.000 3.541 48 V HA 0.130 4.249 4.120 -0.001 0.000 0.267 48 V C 1.151 177.252 176.094 0.012 0.000 1.213 48 V CA 0.926 63.230 62.300 0.007 0.000 1.149 48 V CB -1.771 30.033 31.823 -0.031 0.000 0.822 48 V HN 0.969 nan 8.190 nan 0.000 0.462 49 T N -0.774 113.805 114.554 0.042 0.000 2.908 49 T HA 0.372 4.722 4.350 -0.001 0.000 0.325 49 T C -0.218 174.522 174.700 0.067 0.000 1.092 49 T CA 0.161 62.300 62.100 0.065 0.000 1.125 49 T CB 1.018 69.928 68.868 0.070 0.000 1.016 49 T HN 0.389 nan 8.240 nan 0.000 0.550 50 M N 0.717 120.371 119.600 0.090 0.000 2.768 50 M HA 0.607 5.087 4.480 -0.001 0.000 0.274 50 M C 1.962 178.341 176.300 0.130 0.000 1.076 50 M CA -0.577 54.780 55.300 0.094 0.000 0.928 50 M CB 0.804 33.457 32.600 0.087 0.000 1.596 50 M HN 0.776 nan 8.290 nan 0.000 0.546 51 A N -0.081 122.807 122.820 0.113 0.000 1.892 51 A HA 0.154 4.474 4.320 -0.001 0.000 0.218 51 A C 0.929 178.592 177.584 0.131 0.000 1.188 51 A CA 2.028 54.136 52.037 0.118 0.000 0.631 51 A CB -1.052 17.997 19.000 0.082 0.000 0.822 51 A HN 0.807 nan 8.150 nan 0.000 0.447 52 G N -2.751 106.085 108.800 0.058 0.000 2.733 52 G HA2 0.518 4.478 3.960 -0.001 0.000 0.288 52 G HA3 0.518 4.478 3.960 -0.001 0.000 0.288 52 G C -3.145 171.723 174.900 -0.054 0.000 1.373 52 G CA -1.067 43.982 45.100 -0.085 0.000 0.895 52 G HN -0.053 nan 8.290 nan 0.000 0.479 53 P HA 0.221 nan 4.420 nan 0.000 0.226 53 P C 0.597 177.814 177.300 -0.138 0.000 1.783 53 P CA -0.110 62.939 63.100 -0.085 0.000 0.980 53 P CB -0.015 31.620 31.700 -0.109 0.000 1.967 54 L N -0.923 120.180 121.223 -0.201 0.000 2.316 54 L HA 0.062 4.402 4.340 -0.001 0.000 0.207 54 L C 2.313 178.835 176.870 -0.580 0.000 1.070 54 L CA 0.620 55.260 54.840 -0.333 0.000 0.820 54 L CB -0.590 41.320 42.059 -0.248 0.000 0.992 54 L HN 0.075 nan 8.230 nan 0.000 0.466 55 Y N 0.618 120.430 120.300 -0.814 0.000 2.231 55 Y HA 0.046 4.596 4.550 -0.001 0.000 0.294 55 Y C 1.441 177.185 175.900 -0.260 0.000 1.120 55 Y CA 0.580 58.297 58.100 -0.638 0.000 1.141 55 Y CB 0.468 38.638 38.460 -0.483 0.000 1.022 55 Y HN 0.181 nan 8.280 nan 0.000 0.523 56 S N -1.222 114.381 115.700 -0.161 0.000 2.720 56 S HA 0.258 4.727 4.470 -0.001 0.000 0.287 56 S C 0.535 175.102 174.600 -0.056 0.000 1.168 56 S CA -0.248 57.855 58.200 -0.162 0.000 0.832 56 S CB 0.844 63.978 63.200 -0.111 0.000 1.166 56 S HN 0.358 nan 8.310 nan 0.000 0.493 57 S N -0.607 115.066 115.700 -0.045 0.000 2.660 57 S HA 0.166 4.636 4.470 -0.001 0.000 0.228 57 S C 0.116 174.780 174.600 0.105 0.000 0.966 57 S CA -0.097 58.109 58.200 0.010 0.000 0.940 57 S CB -0.764 62.418 63.200 -0.030 0.000 0.773 57 S HN 0.677 nan 8.310 nan 0.000 0.535 58 E N 0.806 121.070 120.200 0.107 0.000 2.204 58 E HA 0.541 4.890 4.350 -0.001 0.000 0.276 58 E C -1.122 175.630 176.600 0.255 0.000 0.974 58 E CA -0.982 55.505 56.400 0.144 0.000 0.815 58 E CB 1.238 30.986 29.700 0.081 0.000 1.119 58 E HN 0.618 nan 8.360 nan 0.000 0.393 59 Y N 0.150 120.477 120.300 0.046 0.000 2.597 59 Y HA 0.387 4.936 4.550 -0.001 0.000 0.340 59 Y C 0.496 176.428 175.900 0.053 0.000 1.097 59 Y CA -1.235 56.889 58.100 0.039 0.000 1.037 59 Y CB 0.258 38.732 38.460 0.023 0.000 1.305 59 Y HN 0.248 nan 8.280 nan 0.000 0.463 60 N N 1.076 119.863 118.700 0.146 0.000 2.027 60 N HA -0.229 4.510 4.740 -0.001 0.000 0.200 60 N C 1.017 176.512 175.510 -0.026 0.000 1.042 60 N CA 2.229 55.315 53.050 0.059 0.000 0.871 60 N CB -0.322 38.222 38.487 0.095 0.000 1.063 60 N HN 0.858 nan 8.380 nan 0.000 0.438 61 D N -0.002 120.398 120.400 0.001 0.000 2.123 61 D HA -0.094 4.546 4.640 -0.001 0.000 0.196 61 D C 1.903 178.084 176.300 -0.197 0.000 0.992 61 D CA 1.299 55.278 54.000 -0.035 0.000 0.833 61 D CB -0.549 40.312 40.800 0.101 0.000 0.954 61 D HN 0.394 nan 8.370 nan 0.000 0.455 62 G N 0.856 109.277 108.800 -0.632 0.000 2.421 62 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.216 62 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.216 62 G C 1.742 176.514 174.900 -0.213 0.000 1.171 62 G CA 1.349 46.097 45.100 -0.587 0.000 0.775 62 G HN 0.395 nan 8.290 nan 0.000 0.543 63 A N 0.645 123.369 122.820 -0.160 0.000 1.902 63 A HA -0.022 4.298 4.320 -0.001 0.000 0.217 63 A C 2.149 179.698 177.584 -0.057 0.000 1.181 63 A CA 2.040 54.041 52.037 -0.059 0.000 0.623 63 A CB -0.513 18.475 19.000 -0.019 0.000 0.818 63 A HN 0.492 nan 8.150 nan 0.000 0.443 64 E N -1.014 119.160 120.200 -0.043 0.000 2.038 64 E HA -0.294 4.055 4.350 -0.001 0.000 0.195 64 E C 2.027 178.611 176.600 -0.026 0.000 1.000 64 E CA 1.315 57.695 56.400 -0.033 0.000 0.803 64 E CB -0.400 29.296 29.700 -0.007 0.000 0.750 64 E HN 0.767 nan 8.360 nan 0.000 0.448 65 H N -0.029 119.010 119.070 -0.052 0.000 2.319 65 H HA -0.141 4.415 4.556 -0.001 0.000 0.297 65 H C 2.231 177.589 175.328 0.049 0.000 1.097 65 H CA 1.807 57.890 56.048 0.058 0.000 1.285 65 H CB -0.082 29.714 29.762 0.057 0.000 1.368 65 H HN 0.196 nan 8.280 nan 0.000 0.495 66 V N 0.784 120.703 119.914 0.009 0.000 2.453 66 V HA -0.174 3.946 4.120 -0.001 0.000 0.247 66 V C 2.713 178.712 176.094 -0.157 0.000 1.048 66 V CA 1.137 63.370 62.300 -0.111 0.000 1.049 66 V CB -0.392 31.145 31.823 -0.477 0.000 0.672 66 V HN 0.293 nan 8.190 nan 0.000 0.457 67 L N -0.369 120.759 121.223 -0.158 0.000 1.994 67 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 67 L C 2.725 179.450 176.870 -0.241 0.000 1.071 67 L CA 2.335 57.073 54.840 -0.169 0.000 0.745 67 L CB -0.604 41.377 42.059 -0.129 0.000 0.892 67 L HN 0.253 nan 8.230 nan 0.000 0.431 68 R N -1.166 119.144 120.500 -0.317 0.000 2.083 68 R HA -0.173 4.167 4.340 -0.001 0.000 0.237 68 R C 2.407 178.314 176.300 -0.655 0.000 1.137 68 R CA 1.608 57.399 56.100 -0.515 0.000 0.951 68 R CB -0.120 29.781 30.300 -0.665 0.000 0.851 68 R HN 0.458 nan 8.270 nan 0.000 0.434 69 H N -2.155 116.656 119.070 -0.430 0.000 2.451 69 H HA 0.009 4.565 4.556 -0.001 0.000 0.294 69 H C 1.156 176.057 175.328 -0.712 0.000 1.028 69 H CA 1.273 56.942 56.048 -0.631 0.000 1.349 69 H CB 0.246 29.476 29.762 -0.886 0.000 1.444 69 H HN 0.292 nan 8.280 nan 0.000 0.538 70 Y N 0.041 120.133 120.300 -0.347 0.000 2.576 70 Y HA 0.094 4.644 4.550 -0.000 0.000 0.282 70 Y C 2.594 178.185 175.900 -0.515 0.000 1.139 70 Y CA -0.024 57.742 58.100 -0.557 0.000 1.265 70 Y CB -0.205 37.661 38.460 -0.989 0.000 1.376 70 Y HN -0.125 nan 8.280 nan 0.000 0.511 71 L N -0.221 120.837 121.223 -0.274 0.000 2.007 71 L HA -0.113 4.227 4.340 -0.001 0.000 0.205 71 L C 2.127 178.946 176.870 -0.084 0.000 1.073 71 L CA 1.335 56.091 54.840 -0.140 0.000 0.744 71 L CB -0.756 41.248 42.059 -0.091 0.000 0.898 71 L HN 0.159 nan 8.230 nan 0.000 0.435 72 I N 0.434 120.918 120.570 -0.143 0.000 2.163 72 I HA -0.193 3.977 4.170 -0.001 0.000 0.243 72 I C -0.210 175.824 176.117 -0.138 0.000 1.085 72 I CA 1.515 62.723 61.300 -0.152 0.000 1.347 72 I CB -1.560 36.307 38.000 -0.221 0.000 1.044 72 I HN 0.258 nan 8.210 nan 0.000 0.408 73 P HA -0.143 nan 4.420 nan 0.000 0.218 73 P C 1.307 178.581 177.300 -0.044 0.000 1.149 73 P CA 1.683 64.709 63.100 -0.125 0.000 0.817 73 P CB -0.089 31.518 31.700 -0.155 0.000 0.785 74 A N -0.820 122.010 122.820 0.016 0.000 2.067 74 A HA -0.067 4.252 4.320 -0.001 0.000 0.219 74 A C 2.208 179.827 177.584 0.059 0.000 1.158 74 A CA 1.074 53.175 52.037 0.105 0.000 0.661 74 A CB -1.338 17.840 19.000 0.296 0.000 0.801 74 A HN 0.153 nan 8.150 nan 0.000 0.452 75 L N -1.252 119.982 121.223 0.019 0.000 2.221 75 L HA 0.017 4.356 4.340 -0.001 0.000 0.202 75 L C 2.288 179.146 176.870 -0.020 0.000 1.074 75 L CA 0.461 55.303 54.840 0.003 0.000 0.795 75 L CB -0.533 41.520 42.059 -0.010 0.000 0.960 75 L HN 0.315 nan 8.230 nan 0.000 0.458 76 L N 0.329 121.523 121.223 -0.049 0.000 2.129 76 L HA -0.211 4.129 4.340 -0.001 0.000 0.212 76 L C 2.852 179.705 176.870 -0.030 0.000 1.087 76 L CA 1.321 56.127 54.840 -0.056 0.000 0.757 76 L CB -0.903 41.098 42.059 -0.097 0.000 0.896 76 L HN 0.225 nan 8.230 nan 0.000 0.434 77 A N 0.233 123.042 122.820 -0.018 0.000 1.933 77 A HA 0.067 4.387 4.320 -0.001 0.000 0.218 77 A C 1.588 179.173 177.584 0.001 0.000 1.175 77 A CA 0.986 53.020 52.037 -0.005 0.000 0.628 77 A CB -0.707 18.298 19.000 0.008 0.000 0.814 77 A HN 0.342 nan 8.150 nan 0.000 0.444 78 A N -0.063 122.759 122.820 0.003 0.000 2.477 78 A HA 0.303 4.622 4.320 -0.001 0.000 0.246 78 A C 0.886 178.471 177.584 0.003 0.000 1.078 78 A CA 0.194 52.235 52.037 0.005 0.000 0.770 78 A CB 0.099 19.104 19.000 0.009 0.000 1.011 78 A HN 0.565 nan 8.150 nan 0.000 0.494 79 E N 0.821 121.024 120.200 0.004 0.000 2.007 79 E HA -0.150 4.199 4.350 -0.001 0.000 0.194 79 E C 0.255 176.859 176.600 0.007 0.000 0.999 79 E CA 1.410 57.813 56.400 0.005 0.000 0.811 79 E CB 0.129 29.832 29.700 0.005 0.000 0.762 79 E HN 0.844 nan 8.360 nan 0.000 0.450 80 D N -0.107 120.298 120.400 0.008 0.000 2.375 80 D HA 0.270 4.910 4.640 -0.001 0.000 0.247 80 D C -1.146 175.162 176.300 0.013 0.000 1.061 80 D CA -0.337 53.670 54.000 0.012 0.000 0.834 80 D CB 1.134 41.942 40.800 0.014 0.000 1.247 80 D HN -0.061 nan 8.370 nan 0.000 0.489 81 I N 2.380 122.960 120.570 0.016 0.000 2.406 81 I HA 0.217 4.387 4.170 -0.001 0.000 0.290 81 I C -0.058 176.074 176.117 0.025 0.000 0.999 81 I CA -0.260 61.050 61.300 0.017 0.000 1.124 81 I CB 2.193 40.201 38.000 0.012 0.000 1.289 81 I HN 0.224 nan 8.210 nan 0.000 0.441 82 T N 4.732 119.300 114.554 0.022 0.000 2.841 82 T HA 0.343 4.693 4.350 -0.001 0.000 0.283 82 T C 1.034 175.745 174.700 0.019 0.000 1.000 82 T CA -0.353 61.760 62.100 0.023 0.000 0.977 82 T CB 1.954 70.830 68.868 0.013 0.000 0.979 82 T HN 0.680 nan 8.240 nan 0.000 0.446 83 A N 2.297 125.128 122.820 0.019 0.000 1.997 83 A HA -0.055 4.264 4.320 -0.001 0.000 0.221 83 A C 2.384 179.973 177.584 0.009 0.000 1.172 83 A CA 2.190 54.237 52.037 0.017 0.000 0.645 83 A CB -0.880 18.123 19.000 0.006 0.000 0.813 83 A HN 0.943 nan 8.150 nan 0.000 0.454 84 A N -0.605 122.215 122.820 -0.001 0.000 1.969 84 A HA -0.086 4.233 4.320 -0.001 0.000 0.218 84 A C 2.033 179.620 177.584 0.005 0.000 1.169 84 A CA 1.595 53.631 52.037 -0.003 0.000 0.635 84 A CB -0.300 18.694 19.000 -0.011 0.000 0.810 84 A HN 0.540 nan 8.150 nan 0.000 0.445 85 K N -0.355 120.050 120.400 0.008 0.000 2.432 85 K HA 0.107 4.427 4.320 -0.001 0.000 0.196 85 K C 1.586 178.195 176.600 0.016 0.000 1.038 85 K CA 0.490 56.783 56.287 0.009 0.000 0.986 85 K CB -0.033 32.472 32.500 0.009 0.000 0.782 85 K HN 0.281 nan 8.250 nan 0.000 0.485 86 V N 1.201 121.128 119.914 0.022 0.000 2.287 86 V HA -0.310 3.809 4.120 -0.001 0.000 0.248 86 V C 2.078 178.195 176.094 0.037 0.000 1.053 86 V CA 2.092 64.411 62.300 0.033 0.000 1.027 86 V CB -0.525 31.320 31.823 0.038 0.000 0.646 86 V HN 0.401 nan 8.190 nan 0.000 0.447 87 T N 0.595 115.166 114.554 0.029 0.000 2.580 87 T HA -0.138 4.211 4.350 -0.001 0.000 0.265 87 T C -0.023 174.688 174.700 0.018 0.000 1.063 87 T CA 2.403 64.520 62.100 0.028 0.000 1.170 87 T CB -1.372 67.507 68.868 0.018 0.000 0.863 87 T HN 0.476 nan 8.240 nan 0.000 0.418 88 P HA 0.038 nan 4.420 nan 0.000 0.222 88 P C 1.466 178.755 177.300 -0.018 0.000 1.147 88 P CA 0.865 63.959 63.100 -0.011 0.000 0.790 88 P CB -0.259 31.435 31.700 -0.010 0.000 0.780 89 L N -1.456 119.769 121.223 0.004 0.000 2.156 89 L HA -0.029 4.311 4.340 -0.001 0.000 0.208 89 L C 2.175 179.056 176.870 0.019 0.000 1.095 89 L CA 1.083 55.929 54.840 0.010 0.000 0.770 89 L CB -0.516 41.563 42.059 0.034 0.000 0.914 89 L HN -0.055 nan 8.230 nan 0.000 0.439 90 L N -1.304 119.955 121.223 0.060 0.000 2.585 90 L HA 0.170 4.510 4.340 -0.001 0.000 0.226 90 L C 2.579 179.474 176.870 0.042 0.000 1.113 90 L CA 0.093 55.031 54.840 0.164 0.000 0.876 90 L CB -0.478 41.717 42.059 0.226 0.000 1.072 90 L HN 0.089 nan 8.230 nan 0.000 0.468 91 A N 2.035 124.828 122.820 -0.044 0.000 1.997 91 A HA -0.261 4.059 4.320 -0.001 0.000 0.221 91 A C 2.421 179.902 177.584 -0.170 0.000 1.172 91 A CA 2.191 54.185 52.037 -0.071 0.000 0.645 91 A CB -0.435 18.524 19.000 -0.069 0.000 0.813 91 A HN 0.564 nan 8.150 nan 0.000 0.454 92 K N -0.824 119.339 120.400 -0.395 0.000 2.152 92 K HA -0.112 4.208 4.320 -0.001 0.000 0.206 92 K C -0.162 176.168 176.600 -0.450 0.000 1.048 92 K CA 0.778 56.755 56.287 -0.517 0.000 0.933 92 K CB -0.512 31.603 32.500 -0.642 0.000 0.721 92 K HN 0.423 nan 8.250 nan 0.000 0.447 93 F N 3.025 122.974 119.950 -0.001 0.000 2.438 93 F HA 0.234 4.761 4.527 -0.000 0.000 0.356 93 F C 0.613 176.422 175.800 0.014 0.000 1.099 93 F CA -1.150 56.842 58.000 -0.014 0.000 1.185 93 F CB 0.778 39.767 39.000 -0.018 0.000 1.115 93 F HN -0.266 nan 8.300 nan 0.000 0.526 94 K N 3.045 123.557 120.400 0.186 0.000 2.298 94 K HA 0.399 4.718 4.320 -0.001 0.000 0.280 94 K C 0.772 177.433 176.600 0.101 0.000 1.032 94 K CA 0.348 56.694 56.287 0.100 0.000 0.958 94 K CB 1.013 33.541 32.500 0.047 0.000 0.978 94 K HN 0.916 nan 8.250 nan 0.000 0.472 95 G N 2.172 110.989 108.800 0.028 0.000 2.547 95 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.271 95 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.271 95 G C -0.199 174.713 174.900 0.021 0.000 1.209 95 G CA 0.298 45.366 45.100 -0.054 0.000 0.959 95 G HN 0.915 nan 8.290 nan 0.000 0.563 96 H N -0.305 118.767 119.070 0.004 0.000 2.791 96 H HA -0.171 4.385 4.556 -0.000 0.000 0.302 96 H C 2.109 177.443 175.328 0.009 0.000 1.198 96 H CA 1.478 57.526 56.048 -0.001 0.000 1.145 96 H CB -1.086 28.668 29.762 -0.014 0.000 1.385 96 H HN 0.669 nan 8.280 nan 0.000 0.409 97 R N 0.051 120.586 120.500 0.059 0.000 2.094 97 R HA -0.151 4.189 4.340 -0.001 0.000 0.239 97 R C 2.484 178.812 176.300 0.047 0.000 1.137 97 R CA 2.103 58.229 56.100 0.044 0.000 0.943 97 R CB -0.112 30.195 30.300 0.011 0.000 0.850 97 R HN 0.311 nan 8.270 nan 0.000 0.433 98 M N -0.029 119.601 119.600 0.050 0.000 2.073 98 M HA -0.218 4.262 4.480 -0.001 0.000 0.258 98 M C 2.583 178.916 176.300 0.055 0.000 1.070 98 M CA 2.008 57.337 55.300 0.049 0.000 1.103 98 M CB -0.498 32.137 32.600 0.058 0.000 1.321 98 M HN 0.280 nan 8.290 nan 0.000 0.405 99 A N 0.476 123.337 122.820 0.069 0.000 1.851 99 A HA -0.218 4.102 4.320 -0.001 0.000 0.216 99 A C 2.129 179.744 177.584 0.052 0.000 1.195 99 A CA 2.093 54.162 52.037 0.053 0.000 0.622 99 A CB -0.782 18.244 19.000 0.044 0.000 0.831 99 A HN 0.425 nan 8.150 nan 0.000 0.444 100 K N -1.015 119.425 120.400 0.067 0.000 2.089 100 K HA -0.199 4.120 4.320 -0.001 0.000 0.210 100 K C 2.074 178.711 176.600 0.062 0.000 1.048 100 K CA 1.369 57.696 56.287 0.067 0.000 0.926 100 K CB -0.561 31.989 32.500 0.083 0.000 0.714 100 K HN 0.524 nan 8.250 nan 0.000 0.448 101 G N 0.698 109.530 108.800 0.053 0.000 2.459 101 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.217 101 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.217 101 G C 1.582 176.543 174.900 0.103 0.000 1.183 101 G CA 1.100 46.232 45.100 0.053 0.000 0.776 101 G HN 0.405 nan 8.290 nan 0.000 0.552 102 A N 0.448 123.325 122.820 0.094 0.000 1.873 102 A HA -0.063 4.256 4.320 -0.001 0.000 0.218 102 A C 2.403 180.053 177.584 0.111 0.000 1.193 102 A CA 1.947 54.054 52.037 0.118 0.000 0.629 102 A CB -0.645 18.408 19.000 0.087 0.000 0.826 102 A HN 0.437 nan 8.150 nan 0.000 0.447 103 L N 0.047 121.312 121.223 0.071 0.000 2.012 103 L HA -0.194 4.145 4.340 -0.001 0.000 0.210 103 L C 2.323 179.238 176.870 0.075 0.000 1.073 103 L CA 2.678 57.546 54.840 0.048 0.000 0.748 103 L CB -0.896 41.175 42.059 0.020 0.000 0.891 103 L HN 0.634 nan 8.230 nan 0.000 0.431 104 E N -0.811 119.445 120.200 0.093 0.000 2.049 104 E HA -0.339 4.010 4.350 -0.001 0.000 0.198 104 E C 2.276 178.973 176.600 0.161 0.000 1.007 104 E CA 2.246 58.710 56.400 0.106 0.000 0.809 104 E CB -0.320 29.445 29.700 0.107 0.000 0.749 104 E HN 0.580 nan 8.360 nan 0.000 0.450 105 M N 0.430 120.178 119.600 0.247 0.000 2.073 105 M HA -0.260 4.220 4.480 -0.001 0.000 0.258 105 M C 2.293 178.767 176.300 0.290 0.000 1.070 105 M CA 2.254 57.784 55.300 0.384 0.000 1.103 105 M CB -0.279 32.585 32.600 0.439 0.000 1.321 105 M HN 0.196 nan 8.290 nan 0.000 0.405 106 A N -0.089 122.840 122.820 0.180 0.000 1.903 106 A HA -0.193 4.127 4.320 -0.001 0.000 0.219 106 A C 2.075 179.711 177.584 0.087 0.000 1.191 106 A CA 2.460 54.556 52.037 0.100 0.000 0.638 106 A CB -1.409 17.604 19.000 0.022 0.000 0.823 106 A HN 0.495 nan 8.150 nan 0.000 0.451 107 V N -0.427 119.536 119.914 0.083 0.000 2.237 107 V HA -0.234 3.886 4.120 -0.001 0.000 0.245 107 V C 2.447 178.602 176.094 0.102 0.000 1.046 107 V CA 1.950 64.291 62.300 0.067 0.000 1.007 107 V CB -0.940 30.914 31.823 0.052 0.000 0.638 107 V HN 0.577 nan 8.190 nan 0.000 0.445 108 L N 0.991 122.291 121.223 0.130 0.000 1.971 108 L HA -0.254 4.085 4.340 -0.001 0.000 0.215 108 L C 2.258 179.271 176.870 0.240 0.000 1.072 108 L CA 2.714 57.626 54.840 0.120 0.000 0.758 108 L CB -1.252 40.840 42.059 0.055 0.000 0.889 108 L HN 0.522 nan 8.230 nan 0.000 0.433 109 D N -0.922 119.727 120.400 0.415 0.000 2.157 109 D HA -0.259 4.380 4.640 -0.001 0.000 0.191 109 D C 2.022 178.448 176.300 0.209 0.000 1.004 109 D CA 1.893 56.117 54.000 0.373 0.000 0.854 109 D CB -0.155 40.777 40.800 0.219 0.000 0.936 109 D HN 0.506 nan 8.370 nan 0.000 0.446 110 A N 0.311 123.216 122.820 0.143 0.000 1.845 110 A HA -0.221 4.098 4.320 -0.001 0.000 0.215 110 A C 2.244 179.891 177.584 0.104 0.000 1.195 110 A CA 1.986 54.080 52.037 0.094 0.000 0.616 110 A CB -1.010 18.022 19.000 0.053 0.000 0.832 110 A HN 0.444 nan 8.150 nan 0.000 0.443 111 E N -0.372 119.898 120.200 0.116 0.000 2.130 111 E HA -0.199 4.150 4.350 -0.001 0.000 0.196 111 E C 1.955 178.680 176.600 0.209 0.000 0.998 111 E CA 1.243 57.732 56.400 0.147 0.000 0.806 111 E CB -0.183 29.589 29.700 0.121 0.000 0.738 111 E HN 0.643 nan 8.360 nan 0.000 0.459 112 L N 0.036 121.363 121.223 0.173 0.000 1.993 112 L HA -0.130 4.209 4.340 -0.001 0.000 0.206 112 L C 2.690 179.656 176.870 0.160 0.000 1.074 112 L CA 1.147 56.092 54.840 0.175 0.000 0.746 112 L CB -0.518 41.648 42.059 0.179 0.000 0.896 112 L HN 0.084 nan 8.230 nan 0.000 0.435 113 R N 0.199 120.783 120.500 0.139 0.000 2.204 113 R HA -0.234 4.105 4.340 -0.001 0.000 0.253 113 R C 2.071 178.409 176.300 0.063 0.000 1.172 113 R CA 1.425 57.584 56.100 0.098 0.000 0.994 113 R CB -0.625 29.731 30.300 0.093 0.000 0.874 113 R HN 0.427 nan 8.270 nan 0.000 0.462 114 A N -0.094 122.758 122.820 0.053 0.000 2.021 114 A HA -0.070 4.250 4.320 -0.001 0.000 0.216 114 A C 1.167 178.664 177.584 -0.146 0.000 1.163 114 A CA 0.870 52.882 52.037 -0.041 0.000 0.676 114 A CB -0.144 18.820 19.000 -0.060 0.000 0.818 114 A HN 0.322 nan 8.150 nan 0.000 0.453 115 H N -1.220 117.868 119.070 0.030 0.000 2.586 115 H HA 0.292 4.848 4.556 -0.000 0.000 0.273 115 H C -0.302 175.041 175.328 0.026 0.000 0.997 115 H CA 0.322 56.384 56.048 0.024 0.000 1.177 115 H CB 0.188 29.962 29.762 0.019 0.000 1.471 115 H HN 0.553 nan 8.280 nan 0.000 0.538 116 E N 0.419 120.682 120.200 0.105 0.000 2.416 116 E HA -0.235 4.115 4.350 -0.001 0.000 0.249 116 E C -0.198 176.455 176.600 0.089 0.000 1.124 116 E CA 0.150 56.597 56.400 0.078 0.000 0.732 116 E CB -0.504 29.226 29.700 0.050 0.000 1.286 116 E HN 0.396 nan 8.360 nan 0.000 0.394 117 R N 0.439 121.004 120.500 0.109 0.000 2.750 117 R HA 0.503 4.842 4.340 -0.001 0.000 0.281 117 R C -0.421 175.942 176.300 0.104 0.000 0.972 117 R CA -0.184 55.970 56.100 0.090 0.000 0.912 117 R CB 1.424 31.770 30.300 0.077 0.000 1.187 117 R HN 0.146 nan 8.270 nan 0.000 0.464 118 S N 1.835 117.591 115.700 0.092 0.000 2.616 118 S HA 0.241 4.711 4.470 -0.001 0.000 0.277 118 S C 0.995 175.693 174.600 0.163 0.000 1.234 118 S CA -0.696 57.580 58.200 0.127 0.000 1.028 118 S CB 0.800 64.053 63.200 0.090 0.000 0.988 118 S HN 0.527 nan 8.310 nan 0.000 0.522 119 F N 1.794 121.721 119.950 -0.038 0.000 2.087 119 F HA -0.156 4.371 4.527 -0.001 0.000 0.299 119 F C 2.797 178.556 175.800 -0.069 0.000 1.100 119 F CA 1.716 59.670 58.000 -0.076 0.000 1.226 119 F CB -1.229 37.680 39.000 -0.150 0.000 0.983 119 F HN 0.828 nan 8.300 nan 0.000 0.479 120 A N -0.291 122.609 122.820 0.133 0.000 1.917 120 A HA -0.154 4.166 4.320 -0.001 0.000 0.219 120 A C 2.457 180.049 177.584 0.013 0.000 1.182 120 A CA 2.213 54.277 52.037 0.044 0.000 0.633 120 A CB -1.455 17.569 19.000 0.041 0.000 0.819 120 A HN 0.384 nan 8.150 nan 0.000 0.448 121 A N -0.268 122.567 122.820 0.025 0.000 1.859 121 A HA -0.234 4.086 4.320 -0.001 0.000 0.217 121 A C 2.004 179.576 177.584 -0.020 0.000 1.198 121 A CA 2.328 54.370 52.037 0.008 0.000 0.629 121 A CB -0.738 18.274 19.000 0.021 0.000 0.830 121 A HN 0.589 nan 8.150 nan 0.000 0.446 122 E N 0.022 120.197 120.200 -0.041 0.000 2.058 122 E HA -0.154 4.196 4.350 -0.001 0.000 0.194 122 E C 1.825 178.373 176.600 -0.087 0.000 0.997 122 E CA 1.419 57.770 56.400 -0.081 0.000 0.801 122 E CB -0.399 29.217 29.700 -0.139 0.000 0.746 122 E HN 0.582 nan 8.360 nan 0.000 0.450 123 L N -0.964 120.200 121.223 -0.098 0.000 2.265 123 L HA 0.002 4.342 4.340 -0.001 0.000 0.215 123 L C 1.320 178.148 176.870 -0.071 0.000 1.117 123 L CA 0.730 55.516 54.840 -0.090 0.000 0.782 123 L CB -0.415 41.591 42.059 -0.089 0.000 0.914 123 L HN 0.510 nan 8.230 nan 0.000 0.441 124 G N 0.363 109.133 108.800 -0.050 0.000 2.270 124 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.224 124 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.224 124 G C 0.249 175.133 174.900 -0.028 0.000 1.079 124 G CA 0.258 45.338 45.100 -0.033 0.000 0.807 124 G HN 0.305 nan 8.290 nan 0.000 0.492 125 S N -1.263 114.422 115.700 -0.025 0.000 2.569 125 S HA 0.436 4.906 4.470 -0.001 0.000 0.274 125 S C 1.626 176.233 174.600 0.013 0.000 1.353 125 S CA 1.116 59.308 58.200 -0.014 0.000 1.023 125 S CB 1.319 64.514 63.200 -0.008 0.000 0.876 125 S HN 1.679 nan 8.310 nan 0.000 0.540 126 V N 1.079 121.010 119.914 0.028 0.000 3.392 126 V HA 0.486 4.606 4.120 -0.001 0.000 0.294 126 V C 0.527 176.651 176.094 0.050 0.000 1.561 126 V CA -0.453 61.873 62.300 0.044 0.000 1.056 126 V CB -0.692 31.167 31.823 0.060 0.000 0.882 126 V HN 0.706 nan 8.190 nan 0.000 0.440 127 R N 0.432 120.961 120.500 0.048 0.000 3.055 127 R HA 0.647 4.987 4.340 -0.001 0.000 0.231 127 R C -0.433 175.899 176.300 0.053 0.000 1.443 127 R CA -0.303 55.833 56.100 0.059 0.000 1.063 127 R CB 0.814 31.157 30.300 0.072 0.000 1.514 127 R HN 0.091 nan 8.270 nan 0.000 0.510 128 D N -0.848 119.592 120.400 0.067 0.000 2.486 128 D HA 0.088 4.728 4.640 -0.001 0.000 0.243 128 D C -0.357 175.996 176.300 0.090 0.000 1.146 128 D CA 0.347 54.386 54.000 0.065 0.000 0.821 128 D CB 0.897 41.728 40.800 0.052 0.000 1.201 128 D HN 0.432 nan 8.370 nan 0.000 0.525 129 S N -0.166 115.608 115.700 0.123 0.000 2.588 129 S HA 0.712 5.182 4.470 -0.001 0.000 0.269 129 S C -1.070 173.627 174.600 0.162 0.000 1.157 129 S CA -0.719 57.589 58.200 0.179 0.000 0.824 129 S CB 2.086 65.445 63.200 0.266 0.000 1.126 129 S HN 0.140 nan 8.310 nan 0.000 0.464 130 V N -2.274 117.677 119.914 0.062 0.000 2.932 130 V HA 0.838 4.958 4.120 -0.001 0.000 0.307 130 V C -3.316 172.496 176.094 -0.470 0.000 1.147 130 V CA -2.493 59.721 62.300 -0.143 0.000 0.951 130 V CB 1.683 33.471 31.823 -0.060 0.000 1.031 130 V HN 0.780 nan 8.190 nan 0.000 0.426 131 P HA 0.422 nan 4.420 nan 0.000 0.276 131 P C -0.554 176.622 177.300 -0.207 0.000 1.235 131 P CA -0.026 62.701 63.100 -0.621 0.000 0.772 131 P CB 0.604 32.096 31.700 -0.348 0.000 0.871 132 C N 3.042 122.286 119.300 -0.092 0.000 2.493 132 C HA 0.876 5.336 4.460 -0.001 0.000 0.326 132 C C 1.089 176.126 174.990 0.078 0.000 1.200 132 C CA -0.194 58.840 59.018 0.026 0.000 1.739 132 C CB 1.534 29.342 27.740 0.112 0.000 2.300 132 C HN 0.700 nan 8.230 nan 0.000 0.500 133 G N -0.006 108.780 108.800 -0.023 0.000 3.175 133 G HA2 0.766 4.726 3.960 -0.001 0.000 0.255 133 G HA3 0.766 4.726 3.960 -0.001 0.000 0.255 133 G C -1.356 173.348 174.900 -0.326 0.000 1.352 133 G CA -0.418 44.618 45.100 -0.106 0.000 1.037 133 G HN 0.988 nan 8.290 nan 0.000 0.556 134 V N -1.084 118.579 119.914 -0.418 0.000 3.012 134 V HA 0.712 4.832 4.120 -0.001 0.000 0.307 134 V C -0.779 175.079 176.094 -0.394 0.000 1.166 134 V CA -0.676 61.228 62.300 -0.659 0.000 0.974 134 V CB 2.103 33.225 31.823 -1.170 0.000 1.040 134 V HN 0.847 nan 8.190 nan 0.000 0.428 135 S N 4.012 119.527 115.700 -0.309 0.000 2.430 135 S HA 0.621 5.091 4.470 -0.001 0.000 0.289 135 S C -0.685 173.929 174.600 0.024 0.000 1.143 135 S CA -0.410 57.761 58.200 -0.049 0.000 1.067 135 S CB 0.657 63.933 63.200 0.127 0.000 0.964 135 S HN 0.758 nan 8.310 nan 0.000 0.485 136 V N 5.941 125.903 119.914 0.080 0.000 2.333 136 V HA 0.464 4.584 4.120 -0.001 0.000 0.274 136 V C 1.343 177.551 176.094 0.190 0.000 1.028 136 V CA -0.643 61.744 62.300 0.146 0.000 0.851 136 V CB 0.677 32.563 31.823 0.105 0.000 1.000 136 V HN 0.954 nan 8.190 nan 0.000 0.456 137 G N 4.617 113.536 108.800 0.199 0.000 2.680 137 G HA2 0.239 4.199 3.960 -0.001 0.000 0.274 137 G HA3 0.239 4.199 3.960 -0.001 0.000 0.274 137 G C -0.009 174.861 174.900 -0.050 0.000 1.292 137 G CA -0.503 44.533 45.100 -0.107 0.000 1.007 137 G HN 0.641 nan 8.290 nan 0.000 0.578 138 I N 1.034 121.440 120.570 -0.274 0.000 2.371 138 I HA 0.145 4.315 4.170 -0.001 0.000 0.290 138 I C 0.382 176.165 176.117 -0.557 0.000 1.028 138 I CA -0.486 60.492 61.300 -0.537 0.000 1.345 138 I CB 1.279 38.870 38.000 -0.683 0.000 1.407 138 I HN 0.203 nan 8.210 nan 0.000 0.501 139 M N 3.980 123.158 119.600 -0.703 0.000 2.527 139 M HA 0.234 4.714 4.480 -0.001 0.000 0.283 139 M C 0.904 176.871 176.300 -0.555 0.000 1.188 139 M CA -0.264 54.797 55.300 -0.399 0.000 0.941 139 M CB 0.632 33.238 32.600 0.010 0.000 1.498 139 M HN 0.462 nan 8.290 nan 0.000 0.510 140 D N 0.385 120.639 120.400 -0.243 0.000 2.216 140 D HA 0.022 4.662 4.640 -0.001 0.000 0.208 140 D C 0.505 176.763 176.300 -0.070 0.000 0.960 140 D CA 1.134 55.024 54.000 -0.183 0.000 0.861 140 D CB 0.651 41.394 40.800 -0.095 0.000 0.985 140 D HN 0.730 nan 8.370 nan 0.000 0.493 141 T N -2.503 112.085 114.554 0.055 0.000 2.864 141 T HA 0.408 4.758 4.350 -0.001 0.000 0.289 141 T C 1.086 176.010 174.700 0.372 0.000 1.082 141 T CA -0.695 61.521 62.100 0.193 0.000 1.009 141 T CB 1.434 70.368 68.868 0.111 0.000 1.234 141 T HN -0.305 nan 8.240 nan 0.000 0.526 142 I N 1.442 122.180 120.570 0.281 0.000 2.277 142 I HA 0.132 4.302 4.170 -0.001 0.000 0.243 142 I C -0.934 175.268 176.117 0.142 0.000 1.094 142 I CA 0.054 61.469 61.300 0.192 0.000 1.393 142 I CB -1.030 36.998 38.000 0.047 0.000 1.078 142 I HN 0.536 nan 8.210 nan 0.000 0.417 143 P HA -0.267 nan 4.420 nan 0.000 0.213 143 P C 1.634 178.998 177.300 0.107 0.000 1.170 143 P CA 1.592 64.741 63.100 0.082 0.000 0.902 143 P CB -0.203 31.532 31.700 0.058 0.000 0.789 144 Q N -0.740 119.125 119.800 0.109 0.000 2.118 144 Q HA -0.245 4.095 4.340 -0.001 0.000 0.211 144 Q C 2.078 178.159 176.000 0.136 0.000 0.998 144 Q CA 1.761 57.625 55.803 0.101 0.000 0.872 144 Q CB -0.733 28.052 28.738 0.077 0.000 0.925 144 Q HN 0.058 nan 8.270 nan 0.000 0.414 145 L N 0.628 121.976 121.223 0.208 0.000 1.955 145 L HA -0.218 4.122 4.340 -0.001 0.000 0.213 145 L C 2.266 179.257 176.870 0.202 0.000 1.072 145 L CA 1.839 56.827 54.840 0.246 0.000 0.755 145 L CB -0.849 41.417 42.059 0.345 0.000 0.888 145 L HN 0.363 nan 8.230 nan 0.000 0.432 146 L N -0.258 121.094 121.223 0.215 0.000 2.034 146 L HA -0.318 4.021 4.340 -0.001 0.000 0.217 146 L C 2.389 179.455 176.870 0.326 0.000 1.077 146 L CA 1.694 56.727 54.840 0.323 0.000 0.769 146 L CB -1.167 41.013 42.059 0.202 0.000 0.890 146 L HN 0.390 nan 8.230 nan 0.000 0.435 147 D N -0.163 120.347 120.400 0.183 0.000 2.103 147 D HA -0.167 4.473 4.640 -0.001 0.000 0.190 147 D C 2.342 178.686 176.300 0.074 0.000 0.997 147 D CA 1.565 55.642 54.000 0.128 0.000 0.833 147 D CB -0.452 40.385 40.800 0.063 0.000 0.961 147 D HN 0.127 nan 8.370 nan 0.000 0.447 148 V N 0.977 120.917 119.914 0.044 0.000 2.252 148 V HA -0.262 3.857 4.120 -0.001 0.000 0.249 148 V C 2.733 178.804 176.094 -0.039 0.000 1.056 148 V CA 1.352 63.633 62.300 -0.032 0.000 1.022 148 V CB -0.740 31.117 31.823 0.057 0.000 0.641 148 V HN 0.044 nan 8.190 nan 0.000 0.445 149 V N 0.771 120.698 119.914 0.022 0.000 2.219 149 V HA -0.268 3.851 4.120 -0.001 0.000 0.248 149 V C 2.683 178.554 176.094 -0.372 0.000 1.053 149 V CA 2.530 64.746 62.300 -0.140 0.000 1.009 149 V CB -1.592 30.074 31.823 -0.261 0.000 0.636 149 V HN 0.630 nan 8.190 nan 0.000 0.445 150 G N -0.235 108.287 108.800 -0.463 0.000 2.529 150 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.219 150 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.219 150 G C 1.659 176.503 174.900 -0.095 0.000 1.177 150 G CA 1.268 46.232 45.100 -0.227 0.000 0.773 150 G HN 0.656 nan 8.290 nan 0.000 0.573 151 G N -0.088 108.652 108.800 -0.100 0.000 2.556 151 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.220 151 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.220 151 G C 1.673 176.454 174.900 -0.197 0.000 1.156 151 G CA 1.205 46.194 45.100 -0.185 0.000 0.766 151 G HN 0.534 nan 8.290 nan 0.000 0.583 152 Y N 0.084 120.377 120.300 -0.010 0.000 2.263 152 Y HA 0.104 4.654 4.550 -0.001 0.000 0.292 152 Y C 2.845 178.787 175.900 0.070 0.000 1.130 152 Y CA 0.317 58.469 58.100 0.087 0.000 1.179 152 Y CB -0.084 38.409 38.460 0.056 0.000 0.998 152 Y HN 0.066 nan 8.280 nan 0.000 0.532 153 L N -0.123 121.152 121.223 0.087 0.000 2.079 153 L HA -0.277 4.062 4.340 -0.001 0.000 0.210 153 L C 1.675 178.559 176.870 0.023 0.000 1.081 153 L CA 1.269 56.115 54.840 0.011 0.000 0.752 153 L CB -0.405 41.570 42.059 -0.139 0.000 0.896 153 L HN 0.325 nan 8.230 nan 0.000 0.433 154 D N -0.286 120.123 120.400 0.014 0.000 2.123 154 D HA -0.156 4.483 4.640 -0.001 0.000 0.200 154 D C 1.972 178.259 176.300 -0.021 0.000 0.976 154 D CA 0.916 54.918 54.000 0.003 0.000 0.831 154 D CB -0.183 40.619 40.800 0.003 0.000 0.974 154 D HN 0.417 nan 8.370 nan 0.000 0.469 155 E N 0.228 120.418 120.200 -0.018 0.000 2.187 155 E HA -0.116 4.234 4.350 -0.001 0.000 0.199 155 E C 1.292 177.775 176.600 -0.194 0.000 1.004 155 E CA 1.141 57.485 56.400 -0.094 0.000 0.813 155 E CB -0.040 29.620 29.700 -0.067 0.000 0.736 155 E HN 0.405 nan 8.360 nan 0.000 0.468 156 G N 0.022 108.727 108.800 -0.158 0.000 2.183 156 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.168 156 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.168 156 G C -0.238 174.585 174.900 -0.128 0.000 1.008 156 G CA -0.424 44.594 45.100 -0.136 0.000 0.677 156 G HN 0.205 nan 8.290 nan 0.000 0.498 157 Y N 0.659 120.972 120.300 0.022 0.000 2.805 157 Y HA 0.126 4.676 4.550 -0.001 0.000 0.331 157 Y C 2.118 178.000 175.900 -0.030 0.000 1.241 157 Y CA 0.474 58.563 58.100 -0.018 0.000 1.546 157 Y CB 0.909 39.333 38.460 -0.061 0.000 1.248 157 Y HN 0.002 nan 8.280 nan 0.000 0.559 158 V N 2.995 122.994 119.914 0.143 0.000 2.548 158 V HA -0.106 4.014 4.120 -0.001 0.000 0.249 158 V C 0.852 176.953 176.094 0.012 0.000 1.055 158 V CA 1.385 63.721 62.300 0.059 0.000 1.065 158 V CB -0.530 31.317 31.823 0.039 0.000 0.681 158 V HN 0.728 nan 8.190 nan 0.000 0.462 159 R N -0.225 120.265 120.500 -0.016 0.000 2.707 159 R HA 0.490 4.830 4.340 -0.001 0.000 0.272 159 R C -2.091 174.145 176.300 -0.107 0.000 1.011 159 R CA -0.744 55.310 56.100 -0.076 0.000 0.893 159 R CB 1.982 32.200 30.300 -0.136 0.000 1.233 159 R HN 0.232 nan 8.270 nan 0.000 0.464 160 I N 2.897 123.404 120.570 -0.105 0.000 2.378 160 I HA 0.344 4.514 4.170 -0.001 0.000 0.291 160 I C -0.223 175.833 176.117 -0.101 0.000 0.992 160 I CA -0.692 60.542 61.300 -0.109 0.000 1.154 160 I CB 1.910 39.861 38.000 -0.083 0.000 1.315 160 I HN 0.466 nan 8.210 nan 0.000 0.448 161 K N 7.480 127.822 120.400 -0.096 0.000 2.244 161 K HA 0.619 4.939 4.320 -0.001 0.000 0.260 161 K C -1.513 175.103 176.600 0.025 0.000 0.951 161 K CA -0.563 55.703 56.287 -0.036 0.000 0.826 161 K CB 1.297 33.783 32.500 -0.024 0.000 1.108 161 K HN 0.581 nan 8.250 nan 0.000 0.433 162 L N 5.378 126.634 121.223 0.054 0.000 2.318 162 L HA 0.348 4.687 4.340 -0.001 0.000 0.277 162 L C -0.336 176.618 176.870 0.139 0.000 1.008 162 L CA -1.140 53.758 54.840 0.096 0.000 0.846 162 L CB 1.382 43.471 42.059 0.050 0.000 1.220 162 L HN 0.520 nan 8.230 nan 0.000 0.423 163 K N 5.079 125.573 120.400 0.157 0.000 2.447 163 K HA 0.268 4.587 4.320 -0.001 0.000 0.281 163 K C -0.163 176.586 176.600 0.248 0.000 1.031 163 K CA 0.169 56.540 56.287 0.140 0.000 1.019 163 K CB 0.789 33.288 32.500 -0.002 0.000 0.918 163 K HN 0.562 nan 8.250 nan 0.000 0.476 164 I N -1.841 118.876 120.570 0.245 0.000 3.133 164 I HA 0.604 4.774 4.170 -0.001 0.000 0.311 164 I C -0.246 176.059 176.117 0.313 0.000 1.072 164 I CA -0.779 60.721 61.300 0.333 0.000 1.015 164 I CB 2.127 40.275 38.000 0.246 0.000 1.233 164 I HN 0.611 nan 8.210 nan 0.000 0.473 165 E N 2.127 122.535 120.200 0.345 0.000 2.401 165 E HA 0.372 4.722 4.350 -0.001 0.000 0.283 165 E C -2.978 173.687 176.600 0.108 0.000 1.053 165 E CA -1.805 54.666 56.400 0.120 0.000 0.842 165 E CB 2.326 32.054 29.700 0.048 0.000 1.222 165 E HN 0.389 nan 8.360 nan 0.000 0.429 166 P HA 0.116 nan 4.420 nan 0.000 0.261 166 P C 0.519 177.862 177.300 0.073 0.000 1.183 166 P CA 1.750 64.815 63.100 -0.058 0.000 0.761 166 P CB 0.474 32.046 31.700 -0.213 0.000 0.785 167 G N 1.959 110.849 108.800 0.150 0.000 2.213 167 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.226 167 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.226 167 G C -0.188 174.875 174.900 0.272 0.000 0.992 167 G CA -0.343 44.851 45.100 0.157 0.000 0.632 167 G HN 0.590 nan 8.290 nan 0.000 0.511 168 W N 2.456 123.781 121.300 0.041 0.000 1.290 168 W HA 0.357 5.016 4.660 -0.000 0.000 0.304 168 W C -0.353 176.203 176.519 0.060 0.000 0.858 168 W CA 0.202 57.565 57.345 0.030 0.000 1.894 168 W CB 0.269 29.732 29.460 0.005 0.000 1.934 168 W HN 0.290 nan 8.180 nan 0.000 0.472 169 D N -0.211 120.201 120.400 0.019 0.000 2.970 169 D HA -0.015 4.625 4.640 -0.001 0.000 0.236 169 D C 1.884 178.066 176.300 -0.197 0.000 1.415 169 D CA 0.029 54.013 54.000 -0.027 0.000 1.279 169 D CB 0.036 40.873 40.800 0.061 0.000 0.932 169 D HN -0.121 nan 8.370 nan 0.000 0.216 170 V N 2.038 121.868 119.914 -0.140 0.000 2.250 170 V HA -0.249 3.870 4.120 -0.001 0.000 0.250 170 V C 2.474 178.356 176.094 -0.353 0.000 1.060 170 V CA 2.005 64.188 62.300 -0.195 0.000 1.030 170 V CB -0.678 31.130 31.823 -0.025 0.000 0.643 170 V HN 0.226 nan 8.190 nan 0.000 0.445 171 E N 0.145 120.177 120.200 -0.280 0.000 2.013 171 E HA -0.175 4.175 4.350 -0.001 0.000 0.202 171 E C 0.364 176.701 176.600 -0.438 0.000 1.018 171 E CA 2.008 58.227 56.400 -0.303 0.000 0.834 171 E CB -2.338 27.224 29.700 -0.229 0.000 0.770 171 E HN 0.515 nan 8.360 nan 0.000 0.459 172 P HA -0.135 nan 4.420 nan 0.000 0.218 172 P C 1.780 178.786 177.300 -0.490 0.000 1.146 172 P CA 1.124 63.751 63.100 -0.788 0.000 0.820 172 P CB -0.028 30.747 31.700 -1.540 0.000 0.778 173 V N 0.101 119.710 119.914 -0.507 0.000 2.331 173 V HA -0.116 4.004 4.120 -0.001 0.000 0.242 173 V C 2.980 178.687 176.094 -0.645 0.000 1.034 173 V CA 1.631 63.622 62.300 -0.515 0.000 1.027 173 V CB -0.990 30.481 31.823 -0.587 0.000 0.667 173 V HN 0.033 nan 8.190 nan 0.000 0.457 174 R N 0.479 120.486 120.500 -0.821 0.000 2.119 174 R HA -0.244 4.096 4.340 -0.001 0.000 0.246 174 R C 2.167 178.313 176.300 -0.257 0.000 1.146 174 R CA 2.093 57.821 56.100 -0.620 0.000 0.962 174 R CB -0.513 29.594 30.300 -0.321 0.000 0.863 174 R HN 0.487 nan 8.270 nan 0.000 0.442 175 A N 0.284 122.965 122.820 -0.232 0.000 1.828 175 A HA -0.133 4.187 4.320 -0.001 0.000 0.215 175 A C 2.297 179.845 177.584 -0.061 0.000 1.203 175 A CA 1.879 53.839 52.037 -0.129 0.000 0.614 175 A CB -0.930 17.993 19.000 -0.127 0.000 0.844 175 A HN 0.224 nan 8.150 nan 0.000 0.445 176 V N 0.091 119.993 119.914 -0.020 0.000 2.380 176 V HA -0.278 3.841 4.120 -0.001 0.000 0.251 176 V C 2.701 178.877 176.094 0.138 0.000 1.063 176 V CA 2.417 64.810 62.300 0.155 0.000 1.055 176 V CB -1.016 30.887 31.823 0.132 0.000 0.657 176 V HN 0.479 nan 8.190 nan 0.000 0.455 177 R N 0.179 120.698 120.500 0.031 0.000 2.066 177 R HA -0.086 4.254 4.340 -0.001 0.000 0.232 177 R C 2.258 178.603 176.300 0.075 0.000 1.131 177 R CA 1.618 57.767 56.100 0.082 0.000 0.955 177 R CB -0.623 29.759 30.300 0.137 0.000 0.851 177 R HN 0.656 nan 8.270 nan 0.000 0.432 178 E N -0.544 119.675 120.200 0.033 0.000 2.017 178 E HA -0.236 4.113 4.350 -0.001 0.000 0.193 178 E C 2.054 178.623 176.600 -0.052 0.000 0.997 178 E CA 1.495 57.898 56.400 0.005 0.000 0.804 178 E CB -0.080 29.610 29.700 -0.016 0.000 0.757 178 E HN 0.070 nan 8.360 nan 0.000 0.448 179 R N -0.200 120.221 120.500 -0.133 0.000 2.062 179 R HA -0.105 4.235 4.340 -0.001 0.000 0.231 179 R C 1.987 178.037 176.300 -0.417 0.000 1.136 179 R CA 1.644 57.536 56.100 -0.345 0.000 0.948 179 R CB -0.390 29.556 30.300 -0.590 0.000 0.845 179 R HN 0.136 nan 8.270 nan 0.000 0.430 180 F N -0.268 119.685 119.950 0.005 0.000 2.615 180 F HA 0.319 4.845 4.527 -0.000 0.000 0.297 180 F C 1.382 177.191 175.800 0.016 0.000 1.124 180 F CA 0.680 58.687 58.000 0.012 0.000 1.451 180 F CB 0.544 39.553 39.000 0.015 0.000 1.103 180 F HN 0.427 nan 8.300 nan 0.000 0.569 181 G N 0.299 109.176 108.800 0.127 0.000 2.396 181 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.254 181 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.254 181 G C -0.526 174.431 174.900 0.096 0.000 1.248 181 G CA -0.186 44.969 45.100 0.091 0.000 1.033 181 G HN 0.041 nan 8.290 nan 0.000 0.502 182 D N -0.511 119.934 120.400 0.075 0.000 2.474 182 D HA 0.241 4.881 4.640 -0.001 0.000 0.213 182 D C 0.969 177.302 176.300 0.055 0.000 1.120 182 D CA 0.208 54.248 54.000 0.067 0.000 0.836 182 D CB 0.434 41.264 40.800 0.051 0.000 1.019 182 D HN 0.272 nan 8.370 nan 0.000 0.507 183 D N 0.035 120.468 120.400 0.055 0.000 2.368 183 D HA 0.082 4.722 4.640 -0.001 0.000 0.218 183 D C 0.096 176.421 176.300 0.042 0.000 1.112 183 D CA 0.087 54.113 54.000 0.043 0.000 0.834 183 D CB 1.243 42.066 40.800 0.038 0.000 0.953 183 D HN -0.006 nan 8.370 nan 0.000 0.505 184 V N 1.444 121.389 119.914 0.051 0.000 2.649 184 V HA 0.128 4.247 4.120 -0.001 0.000 0.292 184 V C 0.843 176.946 176.094 0.016 0.000 1.055 184 V CA -0.598 61.725 62.300 0.038 0.000 1.023 184 V CB 1.997 33.852 31.823 0.053 0.000 0.992 184 V HN 0.041 nan 8.190 nan 0.000 0.480 185 L N 5.137 126.356 121.223 -0.007 0.000 2.363 185 L HA 0.303 4.643 4.340 -0.001 0.000 0.286 185 L C -0.514 176.329 176.870 -0.046 0.000 1.106 185 L CA -0.015 54.806 54.840 -0.031 0.000 0.859 185 L CB 0.558 42.586 42.059 -0.052 0.000 1.223 185 L HN 0.457 nan 8.230 nan 0.000 0.446 186 L N 5.218 126.424 121.223 -0.028 0.000 2.362 186 L HA 0.487 4.827 4.340 -0.001 0.000 0.275 186 L C -0.504 176.352 176.870 -0.023 0.000 0.998 186 L CA 0.020 54.846 54.840 -0.024 0.000 0.820 186 L CB 1.918 43.980 42.059 0.004 0.000 1.270 186 L HN 0.651 nan 8.230 nan 0.000 0.415 187 Q N 3.611 123.393 119.800 -0.030 0.000 2.472 187 Q HA 0.754 5.093 4.340 -0.001 0.000 0.281 187 Q C -1.620 174.392 176.000 0.019 0.000 0.997 187 Q CA -1.078 54.722 55.803 -0.006 0.000 0.828 187 Q CB 2.009 30.726 28.738 -0.036 0.000 1.443 187 Q HN 0.425 nan 8.270 nan 0.000 0.390 188 V N -2.005 117.940 119.914 0.051 0.000 3.234 188 V HA 0.769 4.888 4.120 -0.001 0.000 0.317 188 V C -0.945 175.226 176.094 0.128 0.000 1.147 188 V CA -0.633 61.712 62.300 0.075 0.000 1.037 188 V CB 1.880 33.734 31.823 0.052 0.000 1.148 188 V HN 0.935 nan 8.190 nan 0.000 0.455 189 D N 0.076 120.568 120.400 0.153 0.000 2.478 189 D HA 0.579 5.218 4.640 -0.001 0.000 0.240 189 D C -0.012 176.413 176.300 0.209 0.000 1.364 189 D CA 0.123 54.239 54.000 0.193 0.000 0.987 189 D CB 1.727 42.655 40.800 0.215 0.000 1.328 189 D HN 0.953 nan 8.370 nan 0.000 0.584 190 A N 3.588 126.552 122.820 0.240 0.000 2.462 190 A HA 0.177 4.497 4.320 -0.001 0.000 0.261 190 A C 0.814 178.558 177.584 0.266 0.000 1.323 190 A CA -0.347 51.881 52.037 0.319 0.000 0.913 190 A CB -0.900 18.425 19.000 0.541 0.000 1.028 190 A HN 0.733 nan 8.150 nan 0.000 0.511 191 N N 0.769 119.618 118.700 0.249 0.000 2.730 191 N HA -0.258 4.481 4.740 -0.001 0.000 0.266 191 N C 0.718 176.364 175.510 0.226 0.000 0.949 191 N CA 1.482 54.700 53.050 0.281 0.000 0.829 191 N CB -1.016 37.704 38.487 0.390 0.000 0.916 191 N HN 0.992 nan 8.380 nan 0.000 0.558 192 T N -6.207 108.468 114.554 0.202 0.000 6.412 192 T HA -0.348 4.001 4.350 -0.001 0.000 0.279 192 T C 1.024 175.801 174.700 0.129 0.000 2.177 192 T CA 1.392 63.587 62.100 0.157 0.000 3.599 192 T CB -1.813 67.106 68.868 0.085 0.000 1.259 192 T HN 0.672 nan 8.240 nan 0.000 1.146 193 A N -0.280 122.616 122.820 0.126 0.000 2.225 193 A HA 0.427 4.746 4.320 -0.001 0.000 0.215 193 A C 0.756 178.175 177.584 -0.275 0.000 1.164 193 A CA 1.043 53.034 52.037 -0.077 0.000 0.710 193 A CB -0.501 18.390 19.000 -0.180 0.000 0.780 193 A HN 0.870 nan 8.150 nan 0.000 0.473 194 Y N -1.214 119.106 120.300 0.034 0.000 2.699 194 Y HA 0.579 5.128 4.550 -0.001 0.000 0.326 194 Y C 0.806 176.698 175.900 -0.013 0.000 1.141 194 Y CA -0.423 57.684 58.100 0.012 0.000 1.246 194 Y CB 0.897 39.364 38.460 0.011 0.000 1.426 194 Y HN 0.043 nan 8.280 nan 0.000 0.559 195 T N -1.697 112.956 114.554 0.164 0.000 2.903 195 T HA 0.277 4.627 4.350 -0.001 0.000 0.299 195 T C 0.249 174.973 174.700 0.039 0.000 1.093 195 T CA -0.768 61.367 62.100 0.059 0.000 1.002 195 T CB 1.252 70.138 68.868 0.029 0.000 1.127 195 T HN 0.517 nan 8.240 nan 0.000 0.488 196 L N 2.895 124.110 121.223 -0.014 0.000 2.137 196 L HA 0.121 4.460 4.340 -0.001 0.000 0.213 196 L C 2.318 179.188 176.870 -0.001 0.000 1.085 196 L CA 2.677 57.500 54.840 -0.028 0.000 0.760 196 L CB -1.253 40.782 42.059 -0.039 0.000 0.893 196 L HN 1.016 nan 8.230 nan 0.000 0.434 197 G N -1.860 106.948 108.800 0.013 0.000 2.679 197 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.212 197 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.212 197 G C 1.010 175.933 174.900 0.039 0.000 1.137 197 G CA 0.587 45.699 45.100 0.020 0.000 0.787 197 G HN 0.435 nan 8.290 nan 0.000 0.534 198 D N 0.254 120.692 120.400 0.063 0.000 2.349 198 D HA 0.211 4.851 4.640 -0.001 0.000 0.214 198 D C 2.515 178.843 176.300 0.047 0.000 1.063 198 D CA 0.536 54.598 54.000 0.103 0.000 0.847 198 D CB 0.328 41.280 40.800 0.255 0.000 0.933 198 D HN 0.214 nan 8.370 nan 0.000 0.513 199 A N 2.294 125.120 122.820 0.011 0.000 1.954 199 A HA -0.211 4.109 4.320 -0.001 0.000 0.222 199 A C -0.291 177.283 177.584 -0.016 0.000 1.199 199 A CA 1.672 53.699 52.037 -0.018 0.000 0.657 199 A CB -1.524 17.466 19.000 -0.015 0.000 0.823 199 A HN 0.204 nan 8.150 nan 0.000 0.463 200 P HA -0.156 nan 4.420 nan 0.000 0.216 200 P C 1.629 178.933 177.300 0.006 0.000 1.153 200 P CA 1.744 64.847 63.100 0.004 0.000 0.848 200 P CB -0.115 31.592 31.700 0.012 0.000 0.787 201 Q N -0.341 119.469 119.800 0.018 0.000 2.167 201 Q HA -0.067 4.273 4.340 -0.001 0.000 0.202 201 Q C 1.927 177.915 176.000 -0.021 0.000 0.970 201 Q CA 1.232 57.049 55.803 0.024 0.000 0.855 201 Q CB -0.908 27.874 28.738 0.074 0.000 0.911 201 Q HN 0.167 nan 8.270 nan 0.000 0.438 202 L N -0.405 120.772 121.223 -0.076 0.000 2.313 202 L HA 0.098 4.438 4.340 -0.001 0.000 0.214 202 L C 2.262 179.098 176.870 -0.056 0.000 1.119 202 L CA 0.546 55.306 54.840 -0.135 0.000 0.809 202 L CB -0.448 41.478 42.059 -0.221 0.000 0.933 202 L HN 0.286 nan 8.230 nan 0.000 0.449 203 A N 0.134 122.935 122.820 -0.031 0.000 1.969 203 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 203 A C 2.296 179.879 177.584 -0.001 0.000 1.169 203 A CA 0.967 52.994 52.037 -0.016 0.000 0.635 203 A CB -0.407 18.585 19.000 -0.014 0.000 0.810 203 A HN 0.275 nan 8.150 nan 0.000 0.445 204 R N -0.701 119.809 120.500 0.016 0.000 2.303 204 R HA -0.020 4.320 4.340 -0.001 0.000 0.225 204 R C 0.958 177.337 176.300 0.131 0.000 1.114 204 R CA 0.837 56.969 56.100 0.053 0.000 1.007 204 R CB -0.309 30.030 30.300 0.066 0.000 0.861 204 R HN 0.529 nan 8.270 nan 0.000 0.471 205 L N -0.484 120.811 121.223 0.119 0.000 2.640 205 L HA 0.045 4.384 4.340 -0.001 0.000 0.230 205 L C 0.879 177.832 176.870 0.138 0.000 1.123 205 L CA -0.168 54.822 54.840 0.250 0.000 0.900 205 L CB 0.102 42.244 42.059 0.138 0.000 1.146 205 L HN -0.002 nan 8.230 nan 0.000 0.484 206 D N 1.309 121.714 120.400 0.009 0.000 2.149 206 D HA -0.175 4.464 4.640 -0.001 0.000 0.194 206 D C -0.501 175.730 176.300 -0.114 0.000 1.001 206 D CA 1.477 55.452 54.000 -0.042 0.000 0.849 206 D CB -1.332 39.434 40.800 -0.055 0.000 0.939 206 D HN 0.272 nan 8.370 nan 0.000 0.449 207 P HA -0.076 nan 4.420 nan 0.000 0.221 207 P C 1.286 178.285 177.300 -0.501 0.000 1.150 207 P CA 0.768 63.587 63.100 -0.469 0.000 0.800 207 P CB -0.269 30.999 31.700 -0.719 0.000 0.787 208 F N -0.432 119.507 119.950 -0.019 0.000 2.502 208 F HA 0.182 4.709 4.527 -0.000 0.000 0.298 208 F C 1.836 177.629 175.800 -0.011 0.000 1.111 208 F CA 0.932 58.922 58.000 -0.017 0.000 1.445 208 F CB -1.145 37.841 39.000 -0.023 0.000 1.081 208 F HN 0.007 nan 8.300 nan 0.000 0.558 209 G N 1.067 109.914 108.800 0.078 0.000 2.160 209 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.244 209 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.244 209 G C 0.084 175.020 174.900 0.060 0.000 1.022 209 G CA -0.258 44.872 45.100 0.050 0.000 0.741 209 G HN 0.261 nan 8.290 nan 0.000 0.508 210 L N -0.567 120.705 121.223 0.081 0.000 2.483 210 L HA 0.276 4.616 4.340 -0.001 0.000 0.275 210 L C 2.274 179.164 176.870 0.034 0.000 1.220 210 L CA -0.398 54.476 54.840 0.057 0.000 0.833 210 L CB 0.358 42.455 42.059 0.062 0.000 1.102 210 L HN 0.097 nan 8.230 nan 0.000 0.490 211 L N 2.468 123.700 121.223 0.015 0.000 2.141 211 L HA -0.043 4.297 4.340 -0.001 0.000 0.209 211 L C -0.032 176.858 176.870 0.032 0.000 1.094 211 L CA 0.899 55.744 54.840 0.008 0.000 0.763 211 L CB -0.120 41.920 42.059 -0.031 0.000 0.908 211 L HN 0.598 nan 8.230 nan 0.000 0.437 212 L N -3.923 117.327 121.223 0.045 0.000 2.921 212 L HA 0.469 4.808 4.340 -0.001 0.000 0.261 212 L C -1.121 175.799 176.870 0.085 0.000 0.984 212 L CA -0.866 54.019 54.840 0.075 0.000 0.951 212 L CB 1.413 43.545 42.059 0.121 0.000 1.495 212 L HN -0.130 nan 8.230 nan 0.000 0.414 213 I N 0.609 121.232 120.570 0.090 0.000 2.355 213 I HA 0.539 4.709 4.170 -0.001 0.000 0.288 213 I C -0.419 175.777 176.117 0.132 0.000 0.999 213 I CA 0.085 61.439 61.300 0.091 0.000 1.163 213 I CB 1.353 39.380 38.000 0.045 0.000 1.316 213 I HN 0.825 nan 8.210 nan 0.000 0.454 214 E N 5.796 126.094 120.200 0.164 0.000 2.194 214 E HA 0.129 4.478 4.350 -0.001 0.000 0.284 214 E C -0.238 176.470 176.600 0.180 0.000 1.035 214 E CA -0.443 56.069 56.400 0.187 0.000 0.836 214 E CB 0.817 30.669 29.700 0.254 0.000 1.070 214 E HN 0.676 nan 8.360 nan 0.000 0.401 215 Q N 3.389 123.285 119.800 0.161 0.000 2.423 215 Q HA -0.177 4.162 4.340 -0.001 0.000 0.332 215 Q C -1.979 174.187 176.000 0.277 0.000 1.355 215 Q CA 0.418 56.343 55.803 0.204 0.000 0.947 215 Q CB -0.423 28.404 28.738 0.148 0.000 1.189 215 Q HN 0.514 nan 8.270 nan 0.000 0.418 216 P HA -0.171 nan 4.420 nan 0.000 0.216 216 P C 0.141 177.576 177.300 0.224 0.000 1.150 216 P CA 1.536 64.764 63.100 0.213 0.000 0.843 216 P CB 0.116 31.854 31.700 0.063 0.000 0.787 217 L N -1.367 119.964 121.223 0.180 0.000 2.286 217 L HA 0.384 4.723 4.340 -0.001 0.000 0.265 217 L C 0.761 177.743 176.870 0.187 0.000 1.012 217 L CA -1.639 53.234 54.840 0.055 0.000 0.818 217 L CB 0.608 42.499 42.059 -0.280 0.000 1.337 217 L HN -0.117 nan 8.230 nan 0.000 0.438 218 E N -0.096 120.162 120.200 0.098 0.000 2.537 218 E HA -0.177 4.173 4.350 -0.001 0.000 0.269 218 E C 0.491 177.158 176.600 0.111 0.000 1.038 218 E CA 0.109 56.554 56.400 0.076 0.000 0.977 218 E CB 0.753 30.470 29.700 0.028 0.000 0.973 218 E HN 0.752 nan 8.360 nan 0.000 0.456 219 E N 1.612 121.822 120.200 0.017 0.000 2.086 219 E HA -0.315 4.035 4.350 -0.001 0.000 0.200 219 E C 1.320 177.911 176.600 -0.016 0.000 1.012 219 E CA 2.146 58.525 56.400 -0.036 0.000 0.812 219 E CB 0.044 29.683 29.700 -0.102 0.000 0.743 219 E HN 0.644 nan 8.360 nan 0.000 0.453 220 E N 0.202 120.401 120.200 -0.001 0.000 2.481 220 E HA -0.049 4.300 4.350 -0.001 0.000 0.195 220 E C -0.133 176.487 176.600 0.034 0.000 1.047 220 E CA 0.367 56.767 56.400 0.001 0.000 0.867 220 E CB 0.263 29.957 29.700 -0.010 0.000 0.858 220 E HN 0.100 nan 8.360 nan 0.000 0.513 221 D N 0.021 120.476 120.400 0.091 0.000 2.767 221 D HA 0.050 4.689 4.640 -0.001 0.000 0.241 221 D C 0.660 177.117 176.300 0.262 0.000 1.187 221 D CA -0.058 54.017 54.000 0.124 0.000 0.999 221 D CB 0.369 41.211 40.800 0.070 0.000 1.042 221 D HN -0.139 nan 8.370 nan 0.000 0.510 222 V N 1.751 121.753 119.914 0.147 0.000 2.323 222 V HA -0.172 3.947 4.120 -0.001 0.000 0.244 222 V C 2.506 178.678 176.094 0.130 0.000 1.041 222 V CA 1.000 63.378 62.300 0.130 0.000 1.025 222 V CB -0.332 31.501 31.823 0.018 0.000 0.656 222 V HN 0.541 nan 8.190 nan 0.000 0.451 223 L N 0.468 121.732 121.223 0.069 0.000 2.261 223 L HA -0.111 4.229 4.340 -0.001 0.000 0.216 223 L C 2.505 179.401 176.870 0.043 0.000 1.114 223 L CA 1.555 56.421 54.840 0.044 0.000 0.777 223 L CB -1.176 40.895 42.059 0.021 0.000 0.910 223 L HN 0.507 nan 8.230 nan 0.000 0.440 224 G N -0.834 107.995 108.800 0.047 0.000 2.394 224 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.214 224 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.214 224 G C 1.170 176.035 174.900 -0.057 0.000 1.176 224 G CA 0.514 45.597 45.100 -0.029 0.000 0.786 224 G HN 0.381 nan 8.290 nan 0.000 0.533 225 H N 0.919 119.990 119.070 0.001 0.000 2.352 225 H HA 0.108 4.663 4.556 -0.001 0.000 0.299 225 H C 2.851 178.177 175.328 -0.004 0.000 1.097 225 H CA 1.414 57.463 56.048 0.001 0.000 1.311 225 H CB -0.196 29.565 29.762 -0.001 0.000 1.377 225 H HN 0.398 nan 8.280 nan 0.000 0.504 226 A N 1.028 123.920 122.820 0.119 0.000 1.908 226 A HA -0.218 4.102 4.320 -0.001 0.000 0.218 226 A C 2.241 179.844 177.584 0.032 0.000 1.181 226 A CA 1.740 53.812 52.037 0.058 0.000 0.627 226 A CB -0.237 18.783 19.000 0.034 0.000 0.818 226 A HN 0.315 nan 8.150 nan 0.000 0.445 227 E N -0.502 119.709 120.200 0.019 0.000 2.017 227 E HA -0.186 4.164 4.350 -0.001 0.000 0.193 227 E C 2.019 178.616 176.600 -0.004 0.000 0.997 227 E CA 1.304 57.705 56.400 0.002 0.000 0.804 227 E CB -0.627 29.068 29.700 -0.008 0.000 0.757 227 E HN 0.455 nan 8.360 nan 0.000 0.448 228 L N 1.239 122.451 121.223 -0.018 0.000 2.010 228 L HA -0.242 4.098 4.340 -0.001 0.000 0.219 228 L C 2.219 179.088 176.870 -0.001 0.000 1.077 228 L CA 2.577 57.401 54.840 -0.026 0.000 0.773 228 L CB -0.975 41.043 42.059 -0.068 0.000 0.892 228 L HN 0.111 nan 8.230 nan 0.000 0.436 229 A N -1.316 121.517 122.820 0.022 0.000 2.131 229 A HA -0.211 4.108 4.320 -0.001 0.000 0.220 229 A C 2.396 179.988 177.584 0.013 0.000 1.158 229 A CA 1.730 53.782 52.037 0.026 0.000 0.665 229 A CB -0.619 18.406 19.000 0.040 0.000 0.795 229 A HN 0.552 nan 8.150 nan 0.000 0.460 230 R N -1.548 118.956 120.500 0.007 0.000 2.300 230 R HA 0.181 4.521 4.340 -0.001 0.000 0.199 230 R C 1.777 178.075 176.300 -0.002 0.000 0.920 230 R CA 0.262 56.363 56.100 0.003 0.000 1.046 230 R CB 0.122 30.423 30.300 0.002 0.000 0.984 230 R HN 0.452 nan 8.270 nan 0.000 0.493 231 R N -0.281 120.216 120.500 -0.005 0.000 2.279 231 R HA 0.225 4.565 4.340 -0.001 0.000 0.195 231 R C 0.663 176.957 176.300 -0.011 0.000 0.905 231 R CA 0.230 56.325 56.100 -0.009 0.000 1.044 231 R CB 0.533 30.826 30.300 -0.011 0.000 1.056 231 R HN 0.131 nan 8.270 nan 0.000 0.535 232 I N -3.162 117.402 120.570 -0.010 0.000 3.133 232 I HA 0.308 4.477 4.170 -0.001 0.000 0.311 232 I C 0.562 176.676 176.117 -0.005 0.000 1.072 232 I CA -0.978 60.316 61.300 -0.011 0.000 1.015 232 I CB 1.798 39.789 38.000 -0.016 0.000 1.233 232 I HN -0.213 nan 8.210 nan 0.000 0.473 233 Q N 0.356 120.152 119.800 -0.007 0.000 2.226 233 Q HA 0.105 4.444 4.340 -0.001 0.000 0.199 233 Q C 0.084 176.087 176.000 0.005 0.000 0.945 233 Q CA 0.663 56.464 55.803 -0.005 0.000 0.861 233 Q CB 0.193 28.922 28.738 -0.015 0.000 0.953 233 Q HN 0.791 nan 8.270 nan 0.000 0.490 234 T N 4.319 118.878 114.554 0.009 0.000 2.778 234 T HA 0.060 4.410 4.350 -0.001 0.000 0.282 234 T C -2.417 172.300 174.700 0.028 0.000 0.983 234 T CA -0.839 61.273 62.100 0.022 0.000 1.193 234 T CB 0.146 69.030 68.868 0.027 0.000 0.938 234 T HN 0.029 nan 8.240 nan 0.000 0.523 235 P HA 0.125 nan 4.420 nan 0.000 0.267 235 P C 0.036 177.370 177.300 0.057 0.000 1.200 235 P CA -0.278 62.847 63.100 0.041 0.000 0.772 235 P CB 0.412 32.137 31.700 0.041 0.000 0.855 236 I N 1.709 122.314 120.570 0.059 0.000 2.499 236 I HA 0.284 4.453 4.170 -0.001 0.000 0.296 236 I C 0.527 176.685 176.117 0.067 0.000 0.992 236 I CA -0.246 61.099 61.300 0.076 0.000 1.297 236 I CB 1.148 39.202 38.000 0.090 0.000 1.410 236 I HN 0.397 nan 8.210 nan 0.000 0.507 237 C N 7.205 126.553 119.300 0.079 0.000 2.698 237 C HA 0.679 5.139 4.460 -0.001 0.000 0.309 237 C C -0.617 174.375 174.990 0.004 0.000 1.186 237 C CA -0.487 58.569 59.018 0.064 0.000 1.474 237 C CB 1.067 28.913 27.740 0.176 0.000 2.020 237 C HN 0.724 nan 8.230 nan 0.000 0.474 238 L N 4.392 125.568 121.223 -0.078 0.000 2.342 238 L HA 0.515 4.855 4.340 -0.001 0.000 0.271 238 L C 0.086 176.880 176.870 -0.126 0.000 1.008 238 L CA -0.195 54.565 54.840 -0.133 0.000 0.818 238 L CB 1.947 43.879 42.059 -0.213 0.000 1.296 238 L HN 0.818 nan 8.230 nan 0.000 0.427 239 D N 0.334 120.685 120.400 -0.082 0.000 3.106 239 D HA -0.023 4.616 4.640 -0.001 0.000 0.216 239 D C 1.397 177.677 176.300 -0.032 0.000 1.540 239 D CA 0.404 54.372 54.000 -0.054 0.000 1.389 239 D CB 0.346 41.173 40.800 0.046 0.000 1.080 239 D HN 0.505 nan 8.370 nan 0.000 0.270 240 E N 0.369 120.549 120.200 -0.034 0.000 2.070 240 E HA -0.112 4.237 4.350 -0.001 0.000 0.197 240 E C 2.094 178.610 176.600 -0.141 0.000 1.004 240 E CA 1.770 58.070 56.400 -0.166 0.000 0.805 240 E CB -0.205 29.327 29.700 -0.279 0.000 0.744 240 E HN 0.118 nan 8.360 nan 0.000 0.451 241 S N -0.088 115.532 115.700 -0.133 0.000 2.465 241 S HA -0.069 4.401 4.470 -0.001 0.000 0.241 241 S C 0.648 175.179 174.600 -0.116 0.000 1.000 241 S CA 0.519 58.639 58.200 -0.133 0.000 0.964 241 S CB -0.026 63.060 63.200 -0.191 0.000 0.763 241 S HN 0.163 nan 8.310 nan 0.000 0.512 242 I N 2.751 123.256 120.570 -0.108 0.000 2.276 242 I HA 0.142 4.312 4.170 -0.001 0.000 0.290 242 I C 0.950 177.024 176.117 -0.072 0.000 1.109 242 I CA 0.018 61.261 61.300 -0.095 0.000 1.229 242 I CB 0.535 38.470 38.000 -0.109 0.000 1.452 242 I HN 0.027 nan 8.210 nan 0.000 0.497 243 V N 2.461 122.336 119.914 -0.065 0.000 3.647 243 V HA 0.260 4.380 4.120 -0.001 0.000 0.279 243 V C 0.692 176.762 176.094 -0.040 0.000 1.314 243 V CA 0.323 62.593 62.300 -0.050 0.000 1.125 243 V CB -0.473 31.318 31.823 -0.053 0.000 0.907 243 V HN 0.723 nan 8.190 nan 0.000 0.434 244 S N -1.838 113.836 115.700 -0.043 0.000 2.615 244 S HA 0.770 5.239 4.470 -0.001 0.000 0.268 244 S C 0.615 175.195 174.600 -0.033 0.000 1.146 244 S CA -0.003 58.178 58.200 -0.032 0.000 0.818 244 S CB 1.143 64.326 63.200 -0.028 0.000 1.111 244 S HN 0.884 nan 8.310 nan 0.000 0.465 245 A N 1.184 123.993 122.820 -0.019 0.000 1.933 245 A HA -0.021 4.299 4.320 -0.001 0.000 0.218 245 A C 2.119 179.689 177.584 -0.023 0.000 1.175 245 A CA 1.777 53.806 52.037 -0.014 0.000 0.628 245 A CB -0.909 18.095 19.000 0.007 0.000 0.814 245 A HN 0.890 nan 8.150 nan 0.000 0.444 246 R N -0.279 120.208 120.500 -0.022 0.000 2.081 246 R HA -0.099 4.241 4.340 -0.001 0.000 0.235 246 R C 2.233 178.506 176.300 -0.045 0.000 1.131 246 R CA 1.505 57.589 56.100 -0.027 0.000 0.960 246 R CB -0.426 29.861 30.300 -0.021 0.000 0.856 246 R HN 0.418 nan 8.270 nan 0.000 0.436 247 A N 0.788 123.578 122.820 -0.050 0.000 1.902 247 A HA -0.108 4.211 4.320 -0.001 0.000 0.217 247 A C 2.372 179.907 177.584 -0.082 0.000 1.181 247 A CA 1.666 53.664 52.037 -0.064 0.000 0.623 247 A CB -0.883 18.077 19.000 -0.066 0.000 0.818 247 A HN 0.559 nan 8.150 nan 0.000 0.443 248 A N 0.094 122.865 122.820 -0.083 0.000 1.841 248 A HA 0.062 4.382 4.320 -0.001 0.000 0.216 248 A C 2.589 180.091 177.584 -0.137 0.000 1.199 248 A CA 2.738 54.713 52.037 -0.103 0.000 0.621 248 A CB -1.404 17.545 19.000 -0.086 0.000 0.835 248 A HN 1.250 nan 8.150 nan 0.000 0.445 249 A N -0.039 122.704 122.820 -0.130 0.000 1.884 249 A HA -0.309 4.011 4.320 -0.001 0.000 0.219 249 A C 1.790 179.263 177.584 -0.187 0.000 1.197 249 A CA 2.333 54.254 52.037 -0.193 0.000 0.637 249 A CB -0.921 18.029 19.000 -0.084 0.000 0.827 249 A HN 0.546 nan 8.150 nan 0.000 0.450 250 D N -0.159 120.173 120.400 -0.114 0.000 2.097 250 D HA -0.064 4.576 4.640 -0.001 0.000 0.195 250 D C 2.320 178.561 176.300 -0.099 0.000 0.989 250 D CA 1.647 55.593 54.000 -0.090 0.000 0.827 250 D CB -0.701 40.062 40.800 -0.062 0.000 0.966 250 D HN 0.447 nan 8.370 nan 0.000 0.456 251 A N 1.081 123.838 122.820 -0.105 0.000 1.859 251 A HA -0.205 4.114 4.320 -0.001 0.000 0.217 251 A C 2.450 179.968 177.584 -0.110 0.000 1.198 251 A CA 1.379 53.355 52.037 -0.100 0.000 0.629 251 A CB -0.972 17.959 19.000 -0.116 0.000 0.830 251 A HN 0.206 nan 8.150 nan 0.000 0.446 252 I N -0.706 119.769 120.570 -0.158 0.000 2.118 252 I HA -0.330 3.840 4.170 -0.001 0.000 0.241 252 I C 2.593 178.615 176.117 -0.159 0.000 1.070 252 I CA 1.985 63.174 61.300 -0.184 0.000 1.327 252 I CB -0.361 37.444 38.000 -0.326 0.000 1.034 252 I HN 0.331 nan 8.210 nan 0.000 0.405 253 K N 0.611 120.898 120.400 -0.189 0.000 2.089 253 K HA -0.192 4.127 4.320 -0.001 0.000 0.210 253 K C 1.913 178.475 176.600 -0.063 0.000 1.048 253 K CA 1.512 57.729 56.287 -0.115 0.000 0.926 253 K CB -0.208 32.234 32.500 -0.097 0.000 0.714 253 K HN 0.331 nan 8.250 nan 0.000 0.448 254 L N -0.600 120.587 121.223 -0.060 0.000 2.599 254 L HA 0.059 4.398 4.340 -0.001 0.000 0.230 254 L C 1.039 177.896 176.870 -0.022 0.000 1.141 254 L CA 0.425 55.245 54.840 -0.033 0.000 0.877 254 L CB 0.046 42.089 42.059 -0.026 0.000 1.009 254 L HN 0.453 nan 8.230 nan 0.000 0.447 255 G N 0.060 108.843 108.800 -0.029 0.000 2.160 255 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.244 255 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.244 255 G C 0.661 175.561 174.900 -0.000 0.000 1.022 255 G CA 0.298 45.390 45.100 -0.013 0.000 0.741 255 G HN 0.455 nan 8.290 nan 0.000 0.508 256 A N -1.385 121.430 122.820 -0.008 0.000 2.348 256 A HA 0.741 5.061 4.320 -0.001 0.000 0.224 256 A C 0.777 178.357 177.584 -0.008 0.000 1.227 256 A CA 1.046 53.094 52.037 0.018 0.000 0.885 256 A CB 0.779 19.792 19.000 0.022 0.000 0.933 256 A HN 1.622 nan 8.150 nan 0.000 0.506 257 V N -1.110 118.785 119.914 -0.031 0.000 3.087 257 V HA 0.418 4.537 4.120 -0.001 0.000 0.306 257 V C -0.547 175.532 176.094 -0.024 0.000 1.187 257 V CA -0.387 61.889 62.300 -0.040 0.000 0.999 257 V CB 2.143 33.918 31.823 -0.080 0.000 1.049 257 V HN 0.444 nan 8.190 nan 0.000 0.431 258 Q N 3.692 123.488 119.800 -0.007 0.000 2.215 258 Q HA 0.520 4.860 4.340 -0.001 0.000 0.257 258 Q C -0.614 175.393 176.000 0.011 0.000 0.792 258 Q CA 0.240 56.046 55.803 0.005 0.000 0.958 258 Q CB 1.948 30.697 28.738 0.019 0.000 1.158 258 Q HN 0.674 nan 8.270 nan 0.000 0.490 259 I N 0.612 121.193 120.570 0.019 0.000 2.722 259 I HA 0.352 4.522 4.170 -0.001 0.000 0.295 259 I C -1.143 174.962 176.117 -0.019 0.000 1.161 259 I CA -1.070 60.254 61.300 0.040 0.000 1.032 259 I CB 2.830 40.919 38.000 0.149 0.000 1.244 259 I HN -0.292 nan 8.210 nan 0.000 0.421 260 V N 4.233 124.087 119.914 -0.100 0.000 2.487 260 V HA 0.358 4.478 4.120 -0.001 0.000 0.298 260 V C -0.272 175.546 176.094 -0.461 0.000 1.028 260 V CA -0.730 61.436 62.300 -0.223 0.000 0.860 260 V CB 1.920 33.626 31.823 -0.195 0.000 0.991 260 V HN 0.710 nan 8.190 nan 0.000 0.427 261 N N 5.594 123.930 118.700 -0.607 0.000 2.422 261 N HA 0.326 5.066 4.740 -0.001 0.000 0.264 261 N C -0.720 174.487 175.510 -0.506 0.000 1.063 261 N CA -0.243 52.213 53.050 -0.990 0.000 0.959 261 N CB 0.866 38.733 38.487 -1.034 0.000 1.087 261 N HN 0.613 nan 8.380 nan 0.000 0.483 262 I N 3.168 123.505 120.570 -0.389 0.000 2.315 262 I HA 0.209 4.378 4.170 -0.001 0.000 0.291 262 I C 0.390 176.461 176.117 -0.077 0.000 1.006 262 I CA -0.459 60.759 61.300 -0.136 0.000 1.265 262 I CB 0.879 38.894 38.000 0.025 0.000 1.387 262 I HN 0.273 nan 8.210 nan 0.000 0.475 263 K N 8.164 128.517 120.400 -0.078 0.000 2.575 263 K HA 0.290 4.609 4.320 -0.001 0.000 0.236 263 K C -1.939 174.597 176.600 -0.106 0.000 0.976 263 K CA -1.553 54.692 56.287 -0.071 0.000 0.985 263 K CB 2.004 34.478 32.500 -0.044 0.000 1.198 263 K HN 0.222 nan 8.250 nan 0.000 0.464 264 P HA -0.237 nan 4.420 nan 0.000 0.218 264 P C 1.287 178.419 177.300 -0.279 0.000 1.154 264 P CA 1.441 64.312 63.100 -0.382 0.000 0.872 264 P CB 0.289 31.357 31.700 -1.053 0.000 0.790 265 G N -0.470 108.210 108.800 -0.199 0.000 2.402 265 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.216 265 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.216 265 G C 1.800 176.680 174.900 -0.033 0.000 1.162 265 G CA 0.503 45.550 45.100 -0.088 0.000 0.777 265 G HN 0.207 nan 8.290 nan 0.000 0.539 266 R N 0.286 120.777 120.500 -0.015 0.000 2.103 266 R HA -0.105 4.235 4.340 -0.001 0.000 0.242 266 R C 2.582 178.880 176.300 -0.004 0.000 1.142 266 R CA 1.959 58.079 56.100 0.033 0.000 0.960 266 R CB -0.289 30.052 30.300 0.067 0.000 0.858 266 R HN 0.424 nan 8.270 nan 0.000 0.439 267 V N -3.566 116.327 119.914 -0.035 0.000 3.541 267 V HA 0.353 4.473 4.120 -0.001 0.000 0.267 267 V C 0.930 177.006 176.094 -0.030 0.000 1.213 267 V CA 0.735 63.013 62.300 -0.036 0.000 1.149 267 V CB 0.309 32.106 31.823 -0.042 0.000 0.822 267 V HN 0.460 nan 8.190 nan 0.000 0.462 268 G N -1.294 107.487 108.800 -0.032 0.000 2.131 268 G HA2 0.347 4.307 3.960 -0.001 0.000 0.201 268 G HA3 0.347 4.307 3.960 -0.001 0.000 0.201 268 G C 0.667 175.562 174.900 -0.009 0.000 1.000 268 G CA -0.188 44.907 45.100 -0.008 0.000 0.680 268 G HN 2.306 nan 8.290 nan 0.000 0.514 269 G N -2.537 106.229 108.800 -0.057 0.000 2.316 269 G HA2 0.354 4.314 3.960 -0.001 0.000 0.468 269 G HA3 0.354 4.314 3.960 -0.001 0.000 0.468 269 G C 0.064 174.907 174.900 -0.095 0.000 1.523 269 G CA 0.209 45.289 45.100 -0.034 0.000 0.972 269 G HN 0.575 nan 8.290 nan 0.000 0.667 270 Y N 0.380 120.711 120.300 0.051 0.000 2.274 270 Y HA -0.045 4.505 4.550 -0.001 0.000 0.290 270 Y C 2.980 178.871 175.900 -0.016 0.000 1.145 270 Y CA 1.908 60.027 58.100 0.031 0.000 1.203 270 Y CB -0.070 38.409 38.460 0.032 0.000 0.984 270 Y HN 0.456 nan 8.280 nan 0.000 0.533 271 L N -0.493 120.781 121.223 0.086 0.000 2.017 271 L HA -0.227 4.113 4.340 -0.001 0.000 0.208 271 L C 2.406 179.296 176.870 0.033 0.000 1.073 271 L CA 1.851 56.709 54.840 0.031 0.000 0.745 271 L CB -0.509 41.556 42.059 0.009 0.000 0.894 271 L HN 0.174 nan 8.230 nan 0.000 0.432 272 E N 0.461 120.675 120.200 0.023 0.000 2.152 272 E HA -0.145 4.205 4.350 -0.001 0.000 0.192 272 E C 2.102 178.720 176.600 0.030 0.000 0.983 272 E CA 1.159 57.570 56.400 0.018 0.000 0.818 272 E CB -0.003 29.699 29.700 0.003 0.000 0.758 272 E HN 0.352 nan 8.360 nan 0.000 0.467 273 A N 1.345 124.179 122.820 0.024 0.000 1.908 273 A HA -0.236 4.084 4.320 -0.001 0.000 0.218 273 A C 2.272 179.941 177.584 0.142 0.000 1.181 273 A CA 1.745 53.818 52.037 0.061 0.000 0.627 273 A CB -0.661 18.354 19.000 0.024 0.000 0.818 273 A HN 0.246 nan 8.150 nan 0.000 0.445 274 R N -0.198 120.375 120.500 0.122 0.000 2.073 274 R HA -0.138 4.202 4.340 -0.001 0.000 0.234 274 R C 2.333 178.727 176.300 0.156 0.000 1.134 274 R CA 1.654 57.830 56.100 0.127 0.000 0.952 274 R CB -0.342 29.991 30.300 0.055 0.000 0.850 274 R HN 0.569 nan 8.270 nan 0.000 0.433 275 R N -0.067 120.492 120.500 0.098 0.000 2.091 275 R HA -0.107 4.233 4.340 -0.001 0.000 0.238 275 R C 2.311 178.665 176.300 0.091 0.000 1.136 275 R CA 1.687 57.838 56.100 0.084 0.000 0.959 275 R CB -0.374 29.955 30.300 0.048 0.000 0.856 275 R HN 0.124 nan 8.270 nan 0.000 0.437 276 V N 0.655 120.619 119.914 0.082 0.000 2.407 276 V HA -0.286 3.834 4.120 -0.001 0.000 0.248 276 V C 2.456 178.579 176.094 0.047 0.000 1.055 276 V CA 1.970 64.296 62.300 0.044 0.000 1.049 276 V CB -0.923 30.908 31.823 0.013 0.000 0.662 276 V HN 0.464 nan 8.190 nan 0.000 0.455 277 H N 0.919 119.997 119.070 0.012 0.000 2.290 277 H HA -0.199 4.357 4.556 -0.000 0.000 0.298 277 H C 2.026 177.359 175.328 0.008 0.000 1.087 277 H CA 2.293 58.338 56.048 -0.005 0.000 1.291 277 H CB -0.143 29.705 29.762 0.143 0.000 1.369 277 H HN 0.409 nan 8.280 nan 0.000 0.492 278 D N 0.270 120.788 120.400 0.197 0.000 2.144 278 D HA -0.100 4.539 4.640 -0.001 0.000 0.200 278 D C 2.556 178.870 176.300 0.022 0.000 0.978 278 D CA 0.737 54.810 54.000 0.122 0.000 0.833 278 D CB -0.278 40.618 40.800 0.159 0.000 0.961 278 D HN 0.234 nan 8.370 nan 0.000 0.470 279 V N 0.630 120.567 119.914 0.038 0.000 2.307 279 V HA -0.252 3.868 4.120 -0.001 0.000 0.245 279 V C 2.667 178.818 176.094 0.095 0.000 1.045 279 V CA 1.274 63.618 62.300 0.073 0.000 1.024 279 V CB -0.363 31.499 31.823 0.064 0.000 0.651 279 V HN 0.289 nan 8.190 nan 0.000 0.449 280 C N -0.040 119.251 119.300 -0.015 0.000 2.429 280 C HA -0.108 4.352 4.460 -0.001 0.000 0.277 280 C C 3.056 178.013 174.990 -0.056 0.000 1.262 280 C CA 0.731 59.723 59.018 -0.044 0.000 1.733 280 C CB -1.370 26.282 27.740 -0.147 0.000 2.010 280 C HN 0.646 nan 8.230 nan 0.000 0.483 281 A N 0.856 123.582 122.820 -0.157 0.000 1.851 281 A HA -0.054 4.266 4.320 -0.001 0.000 0.216 281 A C 2.403 179.941 177.584 -0.076 0.000 1.195 281 A CA 2.393 54.340 52.037 -0.150 0.000 0.622 281 A CB -1.225 17.655 19.000 -0.201 0.000 0.831 281 A HN 0.637 nan 8.150 nan 0.000 0.444 282 A N -1.815 120.959 122.820 -0.075 0.000 2.084 282 A HA -0.223 4.097 4.320 -0.001 0.000 0.221 282 A C 1.835 179.271 177.584 -0.247 0.000 1.161 282 A CA 1.698 53.647 52.037 -0.147 0.000 0.653 282 A CB -0.826 18.070 19.000 -0.174 0.000 0.802 282 A HN 0.719 nan 8.150 nan 0.000 0.457 283 H N -1.717 117.324 119.070 -0.049 0.000 2.586 283 H HA 0.259 4.815 4.556 -0.001 0.000 0.273 283 H C 1.484 176.789 175.328 -0.038 0.000 0.997 283 H CA 0.567 56.592 56.048 -0.039 0.000 1.177 283 H CB 0.207 29.944 29.762 -0.042 0.000 1.471 283 H HN 0.626 nan 8.280 nan 0.000 0.538 284 G N 1.767 110.583 108.800 0.027 0.000 2.182 284 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.248 284 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.248 284 G C -0.017 174.887 174.900 0.008 0.000 1.042 284 G CA -0.065 45.039 45.100 0.007 0.000 0.775 284 G HN 0.231 nan 8.290 nan 0.000 0.501 285 I N 0.854 121.422 120.570 -0.004 0.000 2.339 285 I HA 0.308 4.478 4.170 -0.001 0.000 0.290 285 I C -2.184 173.893 176.117 -0.067 0.000 0.994 285 I CA -2.434 58.851 61.300 -0.025 0.000 1.191 285 I CB 1.595 39.577 38.000 -0.030 0.000 1.343 285 I HN -0.139 nan 8.210 nan 0.000 0.458 286 P HA 0.246 nan 4.420 nan 0.000 0.279 286 P C -0.460 176.803 177.300 -0.063 0.000 1.239 286 P CA -0.136 62.939 63.100 -0.042 0.000 0.789 286 P CB 1.256 32.970 31.700 0.024 0.000 0.933 287 V N 0.277 120.096 119.914 -0.158 0.000 3.113 287 V HA 0.896 5.016 4.120 -0.001 0.000 0.316 287 V C -1.283 174.762 176.094 -0.082 0.000 1.125 287 V CA -0.944 61.199 62.300 -0.261 0.000 1.026 287 V CB 2.601 34.063 31.823 -0.603 0.000 1.080 287 V HN 0.780 nan 8.190 nan 0.000 0.444 288 W N -0.637 120.526 121.300 -0.228 0.000 3.363 288 W HA 0.585 5.245 4.660 -0.001 0.000 0.306 288 W C -1.397 175.257 176.519 0.224 0.000 1.253 288 W CA -1.198 56.181 57.345 0.055 0.000 1.195 288 W CB 0.853 30.354 29.460 0.067 0.000 1.366 288 W HN 0.844 nan 8.180 nan 0.000 0.551 289 C N 2.922 122.701 119.300 0.799 0.000 2.648 289 C HA 0.559 5.019 4.460 -0.001 0.000 0.419 289 C C 1.274 176.502 174.990 0.397 0.000 1.352 289 C CA 1.335 60.662 59.018 0.514 0.000 1.816 289 C CB -0.712 27.245 27.740 0.362 0.000 2.598 289 C HN 0.741 nan 8.230 nan 0.000 0.598 290 G N 3.562 112.406 108.800 0.073 0.000 2.437 290 G HA2 0.651 4.611 3.960 -0.001 0.000 0.319 290 G HA3 0.651 4.611 3.960 -0.001 0.000 0.319 290 G C -0.234 174.715 174.900 0.082 0.000 1.158 290 G CA -0.089 45.029 45.100 0.031 0.000 0.899 290 G HN 1.126 nan 8.290 nan 0.000 0.502 291 G N -0.301 108.545 108.800 0.077 0.000 2.481 291 G HA2 0.506 4.466 3.960 -0.001 0.000 0.315 291 G HA3 0.506 4.466 3.960 -0.001 0.000 0.315 291 G C -0.157 174.709 174.900 -0.056 0.000 1.231 291 G CA -0.649 44.460 45.100 0.014 0.000 0.968 291 G HN 0.401 nan 8.290 nan 0.000 0.482 292 M N 2.708 122.253 119.600 -0.092 0.000 3.075 292 M HA 0.275 4.755 4.480 -0.001 0.000 0.340 292 M C 0.682 176.875 176.300 -0.178 0.000 1.329 292 M CA -0.286 54.929 55.300 -0.143 0.000 0.778 292 M CB -0.289 32.227 32.600 -0.140 0.000 1.389 292 M HN 0.645 nan 8.290 nan 0.000 0.499 293 I N 0.634 121.031 120.570 -0.287 0.000 6.332 293 I HA -0.348 3.821 4.170 -0.001 0.000 0.126 293 I C 0.011 175.977 176.117 -0.251 0.000 1.783 293 I CA 0.719 61.710 61.300 -0.515 0.000 2.232 293 I CB -1.537 36.000 38.000 -0.771 0.000 3.392 293 I HN 0.443 nan 8.210 nan 0.000 0.225 294 E N 0.926 121.075 120.200 -0.084 0.000 2.410 294 E HA 0.257 4.606 4.350 -0.001 0.000 0.255 294 E C 1.066 177.795 176.600 0.215 0.000 1.194 294 E CA 0.409 56.844 56.400 0.058 0.000 0.955 294 E CB 0.408 30.131 29.700 0.039 0.000 0.988 294 E HN 0.405 nan 8.360 nan 0.000 0.461 295 T N -1.971 112.712 114.554 0.216 0.000 2.754 295 T HA 0.205 4.555 4.350 -0.001 0.000 0.286 295 T C 1.450 176.232 174.700 0.137 0.000 0.997 295 T CA -0.303 61.925 62.100 0.214 0.000 0.982 295 T CB 0.920 69.813 68.868 0.041 0.000 1.027 295 T HN 0.482 nan 8.240 nan 0.000 0.529 296 G N 0.018 108.900 108.800 0.137 0.000 2.507 296 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.221 296 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.221 296 G C 1.457 176.400 174.900 0.073 0.000 1.119 296 G CA 0.940 46.138 45.100 0.163 0.000 0.751 296 G HN 0.699 nan 8.290 nan 0.000 0.574 297 L N 0.422 121.647 121.223 0.003 0.000 1.970 297 L HA -0.050 4.289 4.340 -0.001 0.000 0.212 297 L C 3.202 180.049 176.870 -0.039 0.000 1.071 297 L CA 1.544 56.360 54.840 -0.039 0.000 0.751 297 L CB -0.953 41.091 42.059 -0.026 0.000 0.889 297 L HN 0.342 nan 8.230 nan 0.000 0.432 298 G N -0.727 108.082 108.800 0.014 0.000 2.414 298 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.215 298 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.215 298 G C 1.680 176.565 174.900 -0.025 0.000 1.188 298 G CA 0.670 45.796 45.100 0.043 0.000 0.783 298 G HN 0.224 nan 8.290 nan 0.000 0.537 299 R N 0.534 120.994 120.500 -0.066 0.000 2.153 299 R HA -0.168 4.172 4.340 -0.001 0.000 0.252 299 R C 2.738 178.799 176.300 -0.398 0.000 1.158 299 R CA 1.797 57.761 56.100 -0.228 0.000 0.975 299 R CB -0.331 29.804 30.300 -0.275 0.000 0.871 299 R HN 0.340 nan 8.270 nan 0.000 0.450 300 A N 0.147 122.817 122.820 -0.251 0.000 1.873 300 A HA -0.014 4.305 4.320 -0.001 0.000 0.215 300 A C 2.265 179.716 177.584 -0.220 0.000 1.186 300 A CA 1.436 53.362 52.037 -0.186 0.000 0.616 300 A CB -0.738 18.288 19.000 0.043 0.000 0.823 300 A HN 0.493 nan 8.150 nan 0.000 0.442 301 A N -0.392 122.229 122.820 -0.332 0.000 2.168 301 A HA -0.074 4.245 4.320 -0.001 0.000 0.215 301 A C 1.727 179.184 177.584 -0.211 0.000 1.152 301 A CA 1.381 53.154 52.037 -0.440 0.000 0.716 301 A CB -0.480 17.932 19.000 -0.980 0.000 0.794 301 A HN 0.518 nan 8.150 nan 0.000 0.465 302 N N -0.412 118.244 118.700 -0.072 0.000 2.368 302 N HA -0.033 4.707 4.740 -0.001 0.000 0.176 302 N C 1.567 177.036 175.510 -0.068 0.000 1.021 302 N CA 1.051 54.141 53.050 0.067 0.000 0.888 302 N CB -0.146 38.369 38.487 0.046 0.000 0.995 302 N HN 0.222 nan 8.380 nan 0.000 0.437 303 V N 1.504 121.326 119.914 -0.153 0.000 2.427 303 V HA -0.124 3.996 4.120 -0.001 0.000 0.248 303 V C 2.317 178.352 176.094 -0.098 0.000 1.051 303 V CA 1.611 63.824 62.300 -0.146 0.000 1.048 303 V CB -0.738 30.982 31.823 -0.172 0.000 0.666 303 V HN 0.241 nan 8.190 nan 0.000 0.456 304 A N -0.028 122.750 122.820 -0.071 0.000 1.865 304 A HA -0.245 4.074 4.320 -0.001 0.000 0.217 304 A C 2.167 179.686 177.584 -0.108 0.000 1.191 304 A CA 2.330 54.344 52.037 -0.039 0.000 0.623 304 A CB -0.697 18.324 19.000 0.035 0.000 0.826 304 A HN 0.461 nan 8.150 nan 0.000 0.444 305 L N -0.169 120.981 121.223 -0.121 0.000 2.017 305 L HA -0.056 4.284 4.340 -0.001 0.000 0.208 305 L C 2.619 179.038 176.870 -0.751 0.000 1.073 305 L CA 2.315 57.000 54.840 -0.259 0.000 0.745 305 L CB -0.795 41.262 42.059 -0.003 0.000 0.894 305 L HN 0.349 nan 8.230 nan 0.000 0.432 306 A N -1.133 121.307 122.820 -0.635 0.000 2.139 306 A HA -0.220 4.099 4.320 -0.001 0.000 0.221 306 A C 2.393 179.702 177.584 -0.457 0.000 1.159 306 A CA 1.700 53.299 52.037 -0.730 0.000 0.662 306 A CB -1.035 17.829 19.000 -0.226 0.000 0.796 306 A HN 0.670 nan 8.150 nan 0.000 0.463 307 S N -1.391 114.132 115.700 -0.296 0.000 2.593 307 S HA 0.262 4.732 4.470 -0.001 0.000 0.217 307 S C 0.453 175.013 174.600 -0.066 0.000 0.966 307 S CA -0.369 57.766 58.200 -0.109 0.000 0.914 307 S CB -0.547 62.622 63.200 -0.051 0.000 0.776 307 S HN 0.166 nan 8.310 nan 0.000 0.523 308 L N 2.023 123.152 121.223 -0.157 0.000 2.472 308 L HA 0.379 4.718 4.340 -0.001 0.000 0.260 308 L C -1.301 175.733 176.870 0.272 0.000 1.209 308 L CA -1.705 53.128 54.840 -0.012 0.000 0.817 308 L CB 0.046 41.956 42.059 -0.249 0.000 1.106 308 L HN -0.033 nan 8.230 nan 0.000 0.479 309 P HA -0.113 nan 4.420 nan 0.000 0.220 309 P C 0.746 178.277 177.300 0.384 0.000 1.148 309 P CA 1.199 64.484 63.100 0.308 0.000 0.803 309 P CB 0.260 32.106 31.700 0.244 0.000 0.782 310 N N -1.621 117.474 118.700 0.659 0.000 2.280 310 N HA 0.032 4.772 4.740 -0.001 0.000 0.192 310 N C -0.279 175.328 175.510 0.162 0.000 1.109 310 N CA -0.166 53.002 53.050 0.197 0.000 0.855 310 N CB -0.469 37.808 38.487 -0.350 0.000 0.974 310 N HN -0.117 nan 8.380 nan 0.000 0.482 311 F N 0.992 121.096 119.950 0.256 0.000 2.613 311 F HA 0.101 4.628 4.527 -0.000 0.000 0.341 311 F C 1.442 177.331 175.800 0.148 0.000 1.288 311 F CA 0.065 58.188 58.000 0.205 0.000 1.103 311 F CB -0.118 38.999 39.000 0.196 0.000 1.423 311 F HN -0.001 nan 8.300 nan 0.000 0.651 312 T N 0.545 115.215 114.554 0.193 0.000 3.214 312 T HA 0.545 4.895 4.350 -0.001 0.000 0.264 312 T C -0.056 174.706 174.700 0.104 0.000 1.012 312 T CA -0.113 62.069 62.100 0.137 0.000 0.901 312 T CB -0.531 68.389 68.868 0.086 0.000 1.070 312 T HN 0.250 nan 8.240 nan 0.000 0.561 313 L N 0.896 122.199 121.223 0.134 0.000 2.472 313 L HA 0.523 4.862 4.340 -0.001 0.000 0.260 313 L C -2.701 174.189 176.870 0.034 0.000 0.963 313 L CA -2.484 52.376 54.840 0.033 0.000 0.829 313 L CB 2.416 44.449 42.059 -0.042 0.000 1.348 313 L HN -0.173 nan 8.230 nan 0.000 0.408 314 P HA 0.098 nan 4.420 nan 0.000 0.261 314 P C -0.054 177.176 177.300 -0.116 0.000 1.183 314 P CA 0.059 63.109 63.100 -0.084 0.000 0.761 314 P CB 0.541 32.167 31.700 -0.124 0.000 0.785 315 G N 1.990 110.833 108.800 0.071 0.000 2.535 315 G HA2 0.136 4.096 3.960 -0.001 0.000 0.303 315 G HA3 0.136 4.096 3.960 -0.001 0.000 0.303 315 G C 0.272 175.238 174.900 0.110 0.000 1.237 315 G CA -0.457 44.795 45.100 0.254 0.000 0.986 315 G HN 0.328 nan 8.290 nan 0.000 0.494 316 D N 0.008 120.547 120.400 0.232 0.000 2.349 316 D HA -0.006 4.634 4.640 -0.001 0.000 0.224 316 D C 1.566 177.870 176.300 0.007 0.000 1.029 316 D CA 0.505 54.565 54.000 0.098 0.000 0.879 316 D CB -0.119 40.804 40.800 0.205 0.000 0.906 316 D HN 0.367 nan 8.370 nan 0.000 0.528 317 T N -0.052 114.513 114.554 0.018 0.000 4.657 317 T HA 0.080 4.429 4.350 -0.001 0.000 0.215 317 T C 0.735 175.417 174.700 -0.029 0.000 0.756 317 T CA -0.167 61.912 62.100 -0.035 0.000 1.395 317 T CB -0.602 68.233 68.868 -0.055 0.000 1.396 317 T HN -0.220 nan 8.240 nan 0.000 0.898 318 S N 1.631 117.289 115.700 -0.070 0.000 2.600 318 S HA 0.566 5.035 4.470 -0.001 0.000 0.265 318 S C 1.024 175.666 174.600 0.071 0.000 1.325 318 S CA -0.798 57.366 58.200 -0.060 0.000 1.002 318 S CB 0.515 63.457 63.200 -0.430 0.000 0.921 318 S HN 0.899 nan 8.310 nan 0.000 0.554 319 A N 1.513 124.473 122.820 0.233 0.000 2.425 319 A HA 0.296 4.615 4.320 -0.001 0.000 0.242 319 A C 1.476 179.148 177.584 0.147 0.000 1.077 319 A CA -0.308 51.858 52.037 0.213 0.000 0.781 319 A CB -0.244 18.884 19.000 0.213 0.000 1.020 319 A HN 0.791 nan 8.150 nan 0.000 0.494 320 S N 0.885 116.705 115.700 0.199 0.000 2.378 320 S HA -0.295 4.174 4.470 -0.001 0.000 0.229 320 S C 1.446 176.128 174.600 0.136 0.000 1.052 320 S CA 2.318 60.632 58.200 0.189 0.000 1.084 320 S CB -0.655 62.690 63.200 0.242 0.000 0.950 320 S HN 1.024 nan 8.310 nan 0.000 0.440 321 D N 0.886 121.360 120.400 0.123 0.000 2.403 321 D HA -0.133 4.507 4.640 -0.001 0.000 0.227 321 D C 1.603 177.923 176.300 0.034 0.000 0.995 321 D CA 0.462 54.521 54.000 0.098 0.000 0.928 321 D CB -0.256 40.600 40.800 0.093 0.000 0.887 321 D HN 0.215 nan 8.370 nan 0.000 0.529 322 R N -0.766 119.699 120.500 -0.058 0.000 2.235 322 R HA -0.010 4.330 4.340 -0.001 0.000 0.213 322 R C 0.537 176.491 176.300 -0.576 0.000 1.059 322 R CA 0.782 56.713 56.100 -0.281 0.000 0.997 322 R CB -0.129 29.866 30.300 -0.508 0.000 0.884 322 R HN 0.377 nan 8.270 nan 0.000 0.462 323 F N -2.290 117.558 119.950 -0.171 0.000 2.496 323 F HA 0.230 4.757 4.527 -0.001 0.000 0.274 323 F C 0.195 175.938 175.800 -0.095 0.000 0.924 323 F CA -0.485 57.342 58.000 -0.290 0.000 1.147 323 F CB 0.482 39.038 39.000 -0.740 0.000 0.969 323 F HN -0.211 nan 8.300 nan 0.000 0.749 324 Y N 1.178 121.611 120.300 0.221 0.000 2.342 324 Y HA 0.242 4.792 4.550 -0.000 0.000 0.334 324 Y C 1.102 177.056 175.900 0.091 0.000 1.067 324 Y CA -0.891 57.289 58.100 0.132 0.000 1.128 324 Y CB 1.799 40.322 38.460 0.105 0.000 1.200 324 Y HN -0.153 nan 8.280 nan 0.000 0.464 325 K N 0.928 121.472 120.400 0.239 0.000 2.007 325 K HA -0.010 4.310 4.320 -0.001 0.000 0.206 325 K C -0.120 176.551 176.600 0.117 0.000 1.047 325 K CA 1.162 57.533 56.287 0.139 0.000 0.937 325 K CB 0.101 32.659 32.500 0.097 0.000 0.718 325 K HN 0.582 nan 8.250 nan 0.000 0.438 326 T N 1.418 116.030 114.554 0.095 0.000 2.786 326 T HA 0.138 4.488 4.350 -0.001 0.000 0.283 326 T C -1.141 173.571 174.700 0.021 0.000 0.992 326 T CA -0.816 61.312 62.100 0.047 0.000 0.954 326 T CB 1.556 70.428 68.868 0.007 0.000 0.934 326 T HN 0.130 nan 8.240 nan 0.000 0.440 327 D N 1.696 122.122 120.400 0.043 0.000 2.229 327 D HA 0.245 4.884 4.640 -0.001 0.000 0.249 327 D C 1.404 177.678 176.300 -0.043 0.000 1.027 327 D CA -1.036 52.978 54.000 0.023 0.000 0.923 327 D CB 1.125 42.001 40.800 0.127 0.000 1.174 327 D HN 0.563 nan 8.370 nan 0.000 0.443 328 I N -0.629 119.888 120.570 -0.089 0.000 3.444 328 I HA 0.071 4.241 4.170 -0.001 0.000 0.287 328 I C 0.672 176.711 176.117 -0.130 0.000 1.302 328 I CA 0.183 61.406 61.300 -0.128 0.000 1.368 328 I CB -0.371 37.524 38.000 -0.176 0.000 1.048 328 I HN 0.207 nan 8.210 nan 0.000 0.487 329 T N -1.904 112.606 114.554 -0.075 0.000 2.724 329 T HA 0.439 4.788 4.350 -0.001 0.000 0.274 329 T C -0.394 174.280 174.700 -0.044 0.000 0.984 329 T CA -0.705 61.353 62.100 -0.070 0.000 1.024 329 T CB 1.530 70.370 68.868 -0.047 0.000 1.320 329 T HN 0.066 nan 8.240 nan 0.000 0.555 330 E N 2.660 122.821 120.200 -0.065 0.000 2.217 330 E HA 0.365 4.715 4.350 -0.001 0.000 0.279 330 E C -2.253 174.285 176.600 -0.104 0.000 1.068 330 E CA -1.828 54.517 56.400 -0.092 0.000 0.882 330 E CB 0.159 29.779 29.700 -0.134 0.000 1.039 330 E HN 0.338 nan 8.360 nan 0.000 0.418 331 P HA -0.096 nan 4.420 nan 0.000 0.269 331 P C -0.779 176.446 177.300 -0.124 0.000 1.205 331 P CA 0.400 63.503 63.100 0.005 0.000 0.780 331 P CB 0.329 32.055 31.700 0.043 0.000 0.858 332 F N 0.741 120.710 119.950 0.031 0.000 2.371 332 F HA 0.243 4.769 4.527 -0.001 0.000 0.363 332 F C 0.178 175.998 175.800 0.034 0.000 1.122 332 F CA -0.172 57.846 58.000 0.030 0.000 1.129 332 F CB 0.830 39.851 39.000 0.036 0.000 1.173 332 F HN -0.075 nan 8.300 nan 0.000 0.489 333 V N 5.617 125.578 119.914 0.079 0.000 2.459 333 V HA 0.272 4.392 4.120 -0.001 0.000 0.295 333 V C -0.315 175.823 176.094 0.073 0.000 1.029 333 V CA -1.021 61.316 62.300 0.061 0.000 0.874 333 V CB 1.770 33.592 31.823 -0.002 0.000 0.985 333 V HN 0.429 nan 8.190 nan 0.000 0.438 334 L N 4.130 125.379 121.223 0.043 0.000 2.407 334 L HA 0.302 4.642 4.340 -0.001 0.000 0.282 334 L C 0.712 177.571 176.870 -0.018 0.000 1.110 334 L CA 0.918 55.759 54.840 0.002 0.000 0.863 334 L CB 1.051 43.023 42.059 -0.145 0.000 1.207 334 L HN 0.750 nan 8.230 nan 0.000 0.454 335 S N 4.455 120.168 115.700 0.022 0.000 2.543 335 S HA 0.522 4.992 4.470 -0.001 0.000 0.299 335 S C 0.640 175.242 174.600 0.003 0.000 1.125 335 S CA -0.011 58.191 58.200 0.004 0.000 1.098 335 S CB -0.365 62.838 63.200 0.005 0.000 1.063 335 S HN 1.129 nan 8.310 nan 0.000 0.493 336 G N 3.108 111.895 108.800 -0.022 0.000 2.367 336 G HA2 -0.023 3.937 3.960 -0.001 0.000 0.295 336 G HA3 -0.023 3.937 3.960 -0.001 0.000 0.295 336 G C 1.086 176.019 174.900 0.054 0.000 1.019 336 G CA 0.202 45.289 45.100 -0.022 0.000 1.224 336 G HN 2.020 nan 8.290 nan 0.000 0.510 337 G N -0.953 107.878 108.800 0.052 0.000 2.166 337 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.260 337 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.260 337 G C 0.309 175.377 174.900 0.279 0.000 0.986 337 G CA 1.340 46.518 45.100 0.129 0.000 0.683 337 G HN 1.412 nan 8.290 nan 0.000 0.527 338 H N -1.961 117.113 119.070 0.006 0.000 2.907 338 H HA 0.699 5.255 4.556 -0.001 0.000 0.361 338 H C -1.062 174.306 175.328 0.067 0.000 1.194 338 H CA -1.045 55.028 56.048 0.041 0.000 1.152 338 H CB 2.043 31.827 29.762 0.037 0.000 1.867 338 H HN 0.080 nan 8.280 nan 0.000 0.561 339 L N 2.260 123.605 121.223 0.203 0.000 2.370 339 L HA 0.378 4.717 4.340 -0.001 0.000 0.266 339 L C -2.532 174.469 176.870 0.218 0.000 1.002 339 L CA -2.130 52.845 54.840 0.225 0.000 0.818 339 L CB 2.085 44.286 42.059 0.236 0.000 1.325 339 L HN 0.417 nan 8.230 nan 0.000 0.418 340 P HA 0.251 nan 4.420 nan 0.000 0.292 340 P C -0.785 176.646 177.300 0.218 0.000 1.287 340 P CA -0.393 62.808 63.100 0.167 0.000 0.800 340 P CB 1.135 32.884 31.700 0.081 0.000 0.945 341 V N 6.471 126.472 119.914 0.145 0.000 2.521 341 V HA 0.085 4.205 4.120 -0.001 0.000 0.286 341 V C -1.611 174.549 176.094 0.109 0.000 1.034 341 V CA -1.076 61.299 62.300 0.126 0.000 1.045 341 V CB -0.484 31.382 31.823 0.072 0.000 0.974 341 V HN 0.556 nan 8.190 nan 0.000 0.480 342 P HA 0.061 nan 4.420 nan 0.000 0.267 342 P C 0.710 178.040 177.300 0.050 0.000 1.195 342 P CA 0.280 63.428 63.100 0.080 0.000 0.773 342 P CB 0.344 32.097 31.700 0.089 0.000 0.837 343 T N -2.009 112.563 114.554 0.029 0.000 2.955 343 T HA 0.239 4.588 4.350 -0.001 0.000 0.251 343 T C 1.066 175.783 174.700 0.029 0.000 1.002 343 T CA 0.154 62.270 62.100 0.027 0.000 0.970 343 T CB -0.215 68.662 68.868 0.016 0.000 1.091 343 T HN 0.508 nan 8.240 nan 0.000 0.495 344 G N 2.944 111.758 108.800 0.024 0.000 2.683 344 G HA2 0.480 4.439 3.960 -0.001 0.000 0.260 344 G HA3 0.480 4.439 3.960 -0.001 0.000 0.260 344 G C -2.684 172.244 174.900 0.047 0.000 1.238 344 G CA -1.039 44.077 45.100 0.028 0.000 0.934 344 G HN 0.120 nan 8.290 nan 0.000 0.534 345 P HA 0.326 nan 4.420 nan 0.000 0.274 345 P C 0.977 178.335 177.300 0.096 0.000 1.246 345 P CA 0.908 64.056 63.100 0.079 0.000 0.795 345 P CB 0.714 32.458 31.700 0.074 0.000 1.006 346 G N 0.478 109.370 108.800 0.154 0.000 2.582 346 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.288 346 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.288 346 G C 0.921 175.884 174.900 0.104 0.000 1.247 346 G CA 0.394 45.623 45.100 0.214 0.000 0.972 346 G HN 0.459 nan 8.290 nan 0.000 0.557 347 L N 1.226 122.356 121.223 -0.155 0.000 2.129 347 L HA 0.161 4.501 4.340 -0.001 0.000 0.212 347 L C 2.875 179.657 176.870 -0.148 0.000 1.087 347 L CA 2.331 56.923 54.840 -0.415 0.000 0.757 347 L CB -0.611 41.193 42.059 -0.425 0.000 0.896 347 L HN 2.145 nan 8.230 nan 0.000 0.434 348 G N -1.020 107.752 108.800 -0.046 0.000 2.254 348 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.225 348 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.225 348 G C 0.248 175.137 174.900 -0.018 0.000 1.003 348 G CA 0.080 45.175 45.100 -0.008 0.000 0.622 348 G HN 0.414 nan 8.290 nan 0.000 0.507 349 V N -1.788 118.106 119.914 -0.034 0.000 3.074 349 V HA 1.050 5.169 4.120 -0.001 0.000 0.314 349 V C -0.097 175.952 176.094 -0.074 0.000 1.117 349 V CA 0.099 62.371 62.300 -0.046 0.000 1.014 349 V CB 1.886 33.695 31.823 -0.023 0.000 1.057 349 V HN 2.083 nan 8.190 nan 0.000 0.438 350 A N 2.836 125.591 122.820 -0.108 0.000 2.569 350 A HA 1.030 5.350 4.320 -0.001 0.000 0.290 350 A C -3.203 174.223 177.584 -0.264 0.000 1.136 350 A CA -1.801 50.122 52.037 -0.190 0.000 0.710 350 A CB 1.820 20.768 19.000 -0.088 0.000 1.303 350 A HN 0.759 nan 8.150 nan 0.000 0.413 351 P HA 0.380 nan 4.420 nan 0.000 0.276 351 P C -0.719 176.446 177.300 -0.224 0.000 1.230 351 P CA 0.142 62.995 63.100 -0.412 0.000 0.776 351 P CB 0.418 31.697 31.700 -0.701 0.000 0.888 352 I N 6.517 126.989 120.570 -0.164 0.000 2.243 352 I HA 0.117 4.287 4.170 -0.001 0.000 0.297 352 I C -1.205 174.857 176.117 -0.091 0.000 1.161 352 I CA -1.966 59.273 61.300 -0.102 0.000 1.298 352 I CB 0.525 38.478 38.000 -0.079 0.000 1.475 352 I HN 0.333 nan 8.210 nan 0.000 0.561 353 P HA -0.326 nan 4.420 nan 0.000 0.224 353 P C 1.207 178.486 177.300 -0.035 0.000 1.130 353 P CA 1.740 64.814 63.100 -0.044 0.000 0.976 353 P CB 0.145 31.840 31.700 -0.008 0.000 0.781 354 E N -0.813 119.369 120.200 -0.029 0.000 2.187 354 E HA -0.172 4.177 4.350 -0.001 0.000 0.199 354 E C 2.104 178.685 176.600 -0.032 0.000 1.004 354 E CA 1.059 57.445 56.400 -0.023 0.000 0.813 354 E CB -0.872 28.816 29.700 -0.021 0.000 0.736 354 E HN 0.306 nan 8.360 nan 0.000 0.468 355 L N -0.191 121.002 121.223 -0.049 0.000 2.209 355 L HA -0.017 4.322 4.340 -0.001 0.000 0.207 355 L C 2.305 179.132 176.870 -0.072 0.000 1.094 355 L CA 0.366 55.169 54.840 -0.060 0.000 0.790 355 L CB -0.280 41.736 42.059 -0.072 0.000 0.932 355 L HN 0.190 nan 8.230 nan 0.000 0.447 356 L N 0.078 121.252 121.223 -0.081 0.000 1.948 356 L HA -0.251 4.088 4.340 -0.001 0.000 0.212 356 L C 2.216 179.064 176.870 -0.037 0.000 1.074 356 L CA 1.558 56.351 54.840 -0.078 0.000 0.753 356 L CB -0.377 41.633 42.059 -0.080 0.000 0.888 356 L HN 0.265 nan 8.230 nan 0.000 0.432 357 D N -0.107 120.285 120.400 -0.014 0.000 2.292 357 D HA -0.254 4.386 4.640 -0.001 0.000 0.205 357 D C 1.891 178.187 176.300 -0.005 0.000 0.994 357 D CA 1.323 55.325 54.000 0.002 0.000 0.897 357 D CB -0.097 40.707 40.800 0.007 0.000 0.907 357 D HN 0.507 nan 8.370 nan 0.000 0.467 358 E N -0.555 119.634 120.200 -0.018 0.000 2.427 358 E HA -0.001 4.348 4.350 -0.001 0.000 0.196 358 E C 1.183 177.769 176.600 -0.023 0.000 1.028 358 E CA 0.067 56.456 56.400 -0.019 0.000 0.864 358 E CB 0.706 30.390 29.700 -0.026 0.000 0.813 358 E HN -0.002 nan 8.360 nan 0.000 0.514 359 V N 0.683 120.579 119.914 -0.030 0.000 3.415 359 V HA 0.051 4.170 4.120 -0.001 0.000 0.315 359 V C -0.548 175.531 176.094 -0.025 0.000 1.516 359 V CA 0.083 62.360 62.300 -0.038 0.000 1.122 359 V CB 1.311 33.091 31.823 -0.072 0.000 0.988 359 V HN -0.001 nan 8.190 nan 0.000 0.474 360 T N 0.988 115.539 114.554 -0.006 0.000 2.733 360 T HA 0.262 4.612 4.350 -0.001 0.000 0.294 360 T C 1.351 176.064 174.700 0.021 0.000 0.956 360 T CA 0.563 62.672 62.100 0.016 0.000 0.987 360 T CB 1.278 70.165 68.868 0.031 0.000 0.920 360 T HN 0.572 nan 8.240 nan 0.000 0.470 361 T N 0.208 114.777 114.554 0.024 0.000 3.044 361 T HA 0.520 4.869 4.350 -0.001 0.000 0.255 361 T C 0.731 175.449 174.700 0.031 0.000 1.073 361 T CA 0.159 62.274 62.100 0.025 0.000 1.125 361 T CB 0.253 69.136 68.868 0.025 0.000 0.908 361 T HN 0.679 nan 8.240 nan 0.000 0.480 362 A N 0.000 122.843 122.820 0.038 0.000 2.569 362 A HA 0.823 5.143 4.320 -0.001 0.000 0.290 362 A C -1.223 176.391 177.584 0.050 0.000 1.136 362 A CA -0.938 51.124 52.037 0.040 0.000 0.710 362 A CB 1.680 20.703 19.000 0.038 0.000 1.303 362 A HN 0.200 nan 8.150 nan 0.000 0.413 363 K N -0.163 120.267 120.400 0.049 0.000 2.572 363 K HA 0.573 4.893 4.320 -0.001 0.000 0.263 363 K C -2.291 174.345 176.600 0.061 0.000 0.932 363 K CA -0.392 55.933 56.287 0.062 0.000 0.838 363 K CB 2.481 35.022 32.500 0.068 0.000 1.366 363 K HN 0.945 nan 8.250 nan 0.000 0.425 364 V N 3.095 123.052 119.914 0.072 0.000 3.120 364 V HA 0.590 4.710 4.120 -0.001 0.000 0.303 364 V C -1.850 174.329 176.094 0.140 0.000 1.238 364 V CA -0.651 61.695 62.300 0.077 0.000 1.008 364 V CB 2.096 33.927 31.823 0.013 0.000 1.064 364 V HN 0.840 nan 8.190 nan 0.000 0.434 365 W N 6.653 127.919 121.300 -0.058 0.000 2.573 365 W HA 0.726 5.386 4.660 -0.000 0.000 0.326 365 W C -1.768 174.701 176.519 -0.082 0.000 1.049 365 W CA -0.894 56.411 57.345 -0.067 0.000 1.220 365 W CB 1.880 31.308 29.460 -0.054 0.000 1.373 365 W HN 0.521 nan 8.180 nan 0.000 0.507 366 I N 6.136 126.149 120.570 -0.928 0.000 2.595 366 I HA 0.315 4.485 4.170 -0.001 0.000 0.275 366 I C 0.609 176.002 176.117 -1.206 0.000 1.092 366 I CA -0.065 60.739 61.300 -0.826 0.000 1.145 366 I CB 0.957 38.643 38.000 -0.524 0.000 1.276 366 I HN 0.406 nan 8.210 nan 0.000 0.497 367 G N 2.554 110.773 108.800 -0.967 0.000 2.753 367 G HA2 0.645 4.604 3.960 -0.001 0.000 0.285 367 G HA3 0.645 4.604 3.960 -0.001 0.000 0.285 367 G C -0.121 174.691 174.900 -0.147 0.000 1.344 367 G CA -0.548 44.320 45.100 -0.388 0.000 1.050 367 G HN 0.441 nan 8.290 nan 0.000 0.532 368 S N 0.000 115.690 115.700 -0.017 0.000 2.498 368 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 368 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 368 S CB 0.000 63.206 63.200 0.010 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517