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 2qa2_1_A DATA FIRST_RESID 1 DATA SEQUENCE SDASVIVVGA GPAGLMLAGE LRLGGVDVMV LEQLPQRTGE SRGLGFTART DATA SEQUENCE MEVFDQRGIL PAFGPVETST QGHFGGRPVD FGVLEGAHYG VKAVPQSTTE DATA SEQUENCE SVLEEWALGR GAELLRGHTV RALTDEGDHV VVEVEGPDGP RSLTTRYVVG DATA SEQUENCE CDGGRSTVRK AAGFDFPGTS ASREMFLADI RGCEITPRPI GETVPLGMVM DATA SEQUENCE SAPLGDGVDR IIVCERGAPA RRRTGPPPYQ EVAAAWQRLT GQDISHGEPV DATA SEQUENCE WVSAFGDPAR QVSAYRRGRV LLAGDSAHVH LPAGGQGMNV SVQDSVNLGW DATA SEQUENCE KLAAVVSGRA PAGLLDTYHE ERHPVGRRLL MNTQAQGMLF LSGDEMQPLR DATA SEQUENCE DVLSELIRYD EVSRHLAGMV SGLDIRYEVD GGDHPLLGMR MPHQELVRAH DATA SEQUENCE GKTSTTELLH PARGVLLDIA DDAEVREAAT GWSDRVDIVT ASLHDAPPQG DATA SEQUENCE PLSDARAVLV RPDGYVAWIS PGSRAGLTEA LDRWFGPAR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.575 174.600 -0.042 0.000 1.055 1 S CA 0.000 58.159 58.200 -0.068 0.000 1.107 1 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 2 D N 2.404 122.778 120.400 -0.044 0.000 2.178 2 D HA 0.131 4.768 4.640 -0.005 0.000 0.201 2 D C 0.947 177.233 176.300 -0.024 0.000 0.980 2 D CA 1.187 55.168 54.000 -0.031 0.000 0.842 2 D CB 0.193 40.974 40.800 -0.030 0.000 0.948 2 D HN 0.677 nan 8.370 nan 0.000 0.472 3 A N -0.648 122.162 122.820 -0.018 0.000 2.606 3 A HA 0.448 4.765 4.320 -0.005 0.000 0.293 3 A C 0.789 178.379 177.584 0.010 0.000 1.082 3 A CA -0.471 51.561 52.037 -0.008 0.000 0.685 3 A CB 1.451 20.442 19.000 -0.014 0.000 1.284 3 A HN -0.126 nan 8.150 nan 0.000 0.408 4 S N -0.795 114.918 115.700 0.023 0.000 2.348 4 S HA 0.005 4.471 4.470 -0.005 0.000 0.221 4 S C 0.670 175.323 174.600 0.088 0.000 1.033 4 S CA 1.762 59.995 58.200 0.055 0.000 1.010 4 S CB -0.119 63.114 63.200 0.055 0.000 0.891 4 S HN 0.717 nan 8.310 nan 0.000 0.442 5 V N 1.530 121.482 119.914 0.065 0.000 2.588 5 V HA 0.451 4.568 4.120 -0.005 0.000 0.304 5 V C -0.786 175.330 176.094 0.038 0.000 1.042 5 V CA -0.589 61.758 62.300 0.079 0.000 0.877 5 V CB 1.861 33.719 31.823 0.058 0.000 0.996 5 V HN 0.239 nan 8.190 nan 0.000 0.425 6 I N 4.605 125.201 120.570 0.042 0.000 2.330 6 I HA 0.408 4.574 4.170 -0.005 0.000 0.289 6 I C -0.458 175.669 176.117 0.017 0.000 1.001 6 I CA -0.675 60.636 61.300 0.018 0.000 1.193 6 I CB 1.793 39.803 38.000 0.016 0.000 1.345 6 I HN 0.262 nan 8.210 nan 0.000 0.461 7 V N 7.398 127.312 119.914 -0.000 0.000 2.407 7 V HA 0.249 4.366 4.120 -0.005 0.000 0.278 7 V C -0.041 176.049 176.094 -0.007 0.000 1.037 7 V CA -0.627 61.670 62.300 -0.004 0.000 0.900 7 V CB 1.945 33.761 31.823 -0.012 0.000 0.983 7 V HN 0.502 nan 8.190 nan 0.000 0.459 8 V N 5.524 125.435 119.914 -0.005 0.000 2.370 8 V HA 0.972 5.089 4.120 -0.005 0.000 0.283 8 V C 0.115 176.203 176.094 -0.010 0.000 1.023 8 V CA 0.574 62.872 62.300 -0.004 0.000 0.857 8 V CB 0.570 32.395 31.823 0.004 0.000 0.985 8 V HN 1.591 nan 8.190 nan 0.000 0.443 9 G N 4.501 113.299 108.800 -0.004 0.000 3.225 9 G HA2 0.410 4.367 3.960 -0.005 0.000 0.686 9 G HA3 0.410 4.367 3.960 -0.005 0.000 0.686 9 G C -0.202 174.697 174.900 -0.002 0.000 1.105 9 G CA -0.248 44.849 45.100 -0.005 0.000 0.831 9 G HN 2.196 nan 8.290 nan 0.000 0.578 10 A N 1.757 124.577 122.820 0.001 0.000 3.041 10 A HA 0.814 5.131 4.320 -0.005 0.000 0.307 10 A C 1.206 178.796 177.584 0.010 0.000 1.116 10 A CA 1.020 53.059 52.037 0.004 0.000 1.001 10 A CB -0.112 18.886 19.000 -0.004 0.000 1.112 10 A HN 2.120 nan 8.150 nan 0.000 0.556 11 G N 0.024 108.833 108.800 0.015 0.000 2.510 11 G HA2 0.469 4.426 3.960 -0.005 0.000 0.280 11 G HA3 0.469 4.426 3.960 -0.005 0.000 0.280 11 G C -1.325 173.604 174.900 0.047 0.000 1.386 11 G CA -1.229 43.886 45.100 0.024 0.000 1.047 11 G HN 0.114 nan 8.290 nan 0.000 0.527 12 P HA -0.204 nan 4.420 nan 0.000 0.215 12 P C 2.195 179.562 177.300 0.111 0.000 1.163 12 P CA 2.661 65.822 63.100 0.100 0.000 0.894 12 P CB -0.020 31.749 31.700 0.115 0.000 0.791 13 A N -0.271 122.604 122.820 0.093 0.000 1.849 13 A HA -0.174 4.143 4.320 -0.005 0.000 0.217 13 A C 2.576 180.206 177.584 0.077 0.000 1.202 13 A CA 2.591 54.682 52.037 0.090 0.000 0.629 13 A CB -1.990 17.048 19.000 0.063 0.000 0.834 13 A HN 0.289 nan 8.150 nan 0.000 0.447 14 G N -0.468 108.360 108.800 0.047 0.000 2.446 14 G HA2 -0.183 3.774 3.960 -0.005 0.000 0.217 14 G HA3 -0.183 3.774 3.960 -0.005 0.000 0.217 14 G C 1.573 176.504 174.900 0.052 0.000 1.168 14 G CA 1.204 46.324 45.100 0.034 0.000 0.771 14 G HN 0.438 nan 8.290 nan 0.000 0.551 15 L N -0.691 120.573 121.223 0.069 0.000 2.046 15 L HA -0.033 4.304 4.340 -0.005 0.000 0.208 15 L C 2.808 179.783 176.870 0.176 0.000 1.077 15 L CA 1.274 56.169 54.840 0.092 0.000 0.747 15 L CB -0.353 41.760 42.059 0.090 0.000 0.896 15 L HN 0.206 nan 8.230 nan 0.000 0.432 16 M N -0.220 119.507 119.600 0.212 0.000 2.086 16 M HA -0.189 4.288 4.480 -0.005 0.000 0.261 16 M C 2.057 178.526 176.300 0.282 0.000 1.067 16 M CA 1.790 57.281 55.300 0.319 0.000 1.116 16 M CB -0.440 32.315 32.600 0.257 0.000 1.348 16 M HN 0.168 nan 8.290 nan 0.000 0.407 17 L N 0.297 121.615 121.223 0.157 0.000 2.017 17 L HA -0.012 4.325 4.340 -0.005 0.000 0.208 17 L C 2.316 179.219 176.870 0.055 0.000 1.073 17 L CA 2.291 57.188 54.840 0.096 0.000 0.745 17 L CB -1.414 40.666 42.059 0.035 0.000 0.894 17 L HN 0.323 nan 8.230 nan 0.000 0.432 18 A N -0.211 122.623 122.820 0.022 0.000 1.903 18 A HA -0.210 4.107 4.320 -0.005 0.000 0.219 18 A C 2.366 179.878 177.584 -0.120 0.000 1.191 18 A CA 2.132 54.143 52.037 -0.044 0.000 0.638 18 A CB -1.806 17.161 19.000 -0.055 0.000 0.823 18 A HN 0.583 nan 8.150 nan 0.000 0.451 19 G N -0.758 107.935 108.800 -0.179 0.000 2.459 19 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.217 19 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.217 19 G C 1.426 176.197 174.900 -0.216 0.000 1.183 19 G CA 1.030 45.781 45.100 -0.582 0.000 0.776 19 G HN 0.513 nan 8.290 nan 0.000 0.552 20 E N 0.349 120.620 120.200 0.118 0.000 2.085 20 E HA -0.066 4.281 4.350 -0.005 0.000 0.194 20 E C 2.710 179.375 176.600 0.108 0.000 0.994 20 E CA 0.503 57.025 56.400 0.204 0.000 0.801 20 E CB -0.345 29.508 29.700 0.255 0.000 0.743 20 E HN 0.435 nan 8.360 nan 0.000 0.453 21 L N 0.636 121.884 121.223 0.041 0.000 2.042 21 L HA -0.209 4.128 4.340 -0.005 0.000 0.210 21 L C 2.656 179.522 176.870 -0.005 0.000 1.076 21 L CA 1.095 55.942 54.840 0.012 0.000 0.749 21 L CB -0.268 41.780 42.059 -0.017 0.000 0.893 21 L HN 0.040 nan 8.230 nan 0.000 0.432 22 R N 0.031 120.495 120.500 -0.059 0.000 2.066 22 R HA -0.100 4.237 4.340 -0.005 0.000 0.232 22 R C 2.218 178.498 176.300 -0.034 0.000 1.131 22 R CA 1.240 57.294 56.100 -0.077 0.000 0.955 22 R CB -0.910 29.290 30.300 -0.166 0.000 0.851 22 R HN 0.373 nan 8.270 nan 0.000 0.432 23 L N -0.069 121.144 121.223 -0.018 0.000 2.127 23 L HA -0.108 4.229 4.340 -0.005 0.000 0.211 23 L C 2.220 179.141 176.870 0.086 0.000 1.089 23 L CA 1.415 56.285 54.840 0.050 0.000 0.757 23 L CB -0.729 41.399 42.059 0.115 0.000 0.899 23 L HN 0.308 nan 8.230 nan 0.000 0.434 24 G N -0.824 108.035 108.800 0.097 0.000 2.776 24 G HA2 0.156 4.113 3.960 -0.005 0.000 0.209 24 G HA3 0.156 4.113 3.960 -0.005 0.000 0.209 24 G C 1.107 176.057 174.900 0.084 0.000 1.145 24 G CA 0.391 45.563 45.100 0.120 0.000 0.791 24 G HN 0.535 nan 8.290 nan 0.000 0.530 25 G N -1.511 107.321 108.800 0.053 0.000 2.326 25 G HA2 -0.055 3.902 3.960 -0.005 0.000 0.286 25 G HA3 -0.055 3.902 3.960 -0.005 0.000 0.286 25 G C -0.326 174.590 174.900 0.027 0.000 1.096 25 G CA 0.102 45.224 45.100 0.037 0.000 1.003 25 G HN 0.939 nan 8.290 nan 0.000 0.503 26 V N 1.515 121.436 119.914 0.013 0.000 2.808 26 V HA 0.495 4.612 4.120 -0.005 0.000 0.308 26 V C -0.324 175.765 176.094 -0.008 0.000 1.099 26 V CA -0.603 61.703 62.300 0.010 0.000 0.920 26 V CB 2.098 33.931 31.823 0.016 0.000 1.014 26 V HN 0.594 nan 8.190 nan 0.000 0.425 27 D N 4.000 124.396 120.400 -0.007 0.000 2.341 27 D HA 0.441 5.078 4.640 -0.005 0.000 0.245 27 D C -0.465 175.824 176.300 -0.019 0.000 1.106 27 D CA -0.116 53.872 54.000 -0.019 0.000 0.905 27 D CB 2.431 43.221 40.800 -0.016 0.000 1.202 27 D HN 0.376 nan 8.370 nan 0.000 0.426 28 V N 1.542 121.436 119.914 -0.034 0.000 3.087 28 V HA 0.554 4.671 4.120 -0.005 0.000 0.306 28 V C -1.690 174.379 176.094 -0.043 0.000 1.187 28 V CA -0.965 61.316 62.300 -0.031 0.000 0.999 28 V CB 2.229 34.030 31.823 -0.037 0.000 1.049 28 V HN 0.733 nan 8.190 nan 0.000 0.431 29 M N 5.391 124.969 119.600 -0.037 0.000 2.151 29 M HA 0.649 5.126 4.480 -0.005 0.000 0.290 29 M C -1.801 174.470 176.300 -0.049 0.000 0.965 29 M CA -0.511 54.758 55.300 -0.051 0.000 0.930 29 M CB 1.728 34.298 32.600 -0.049 0.000 1.560 29 M HN 0.527 nan 8.290 nan 0.000 0.438 30 V N 6.211 126.089 119.914 -0.061 0.000 2.370 30 V HA 0.454 4.571 4.120 -0.005 0.000 0.283 30 V C -0.360 175.695 176.094 -0.064 0.000 1.023 30 V CA -0.634 61.636 62.300 -0.049 0.000 0.857 30 V CB 1.423 33.222 31.823 -0.041 0.000 0.985 30 V HN 0.738 nan 8.190 nan 0.000 0.443 31 L N 4.397 125.597 121.223 -0.039 0.000 2.287 31 L HA 0.709 5.045 4.340 -0.005 0.000 0.287 31 L C -0.270 176.607 176.870 0.012 0.000 1.022 31 L CA -0.415 54.413 54.840 -0.019 0.000 0.814 31 L CB 1.502 43.573 42.059 0.020 0.000 1.217 31 L HN 0.641 nan 8.230 nan 0.000 0.420 32 E N 2.165 122.381 120.200 0.026 0.000 2.234 32 E HA 0.217 4.564 4.350 -0.005 0.000 0.266 32 E C 0.326 176.958 176.600 0.054 0.000 0.877 32 E CA -0.615 55.803 56.400 0.029 0.000 0.758 32 E CB 1.752 31.459 29.700 0.011 0.000 1.170 32 E HN 0.568 nan 8.360 nan 0.000 0.415 33 Q N 3.850 123.675 119.800 0.041 0.000 2.123 33 Q HA 0.069 4.406 4.340 -0.005 0.000 0.199 33 Q C 0.334 176.352 176.000 0.030 0.000 0.966 33 Q CA 0.504 56.330 55.803 0.038 0.000 0.845 33 Q CB -0.180 28.573 28.738 0.025 0.000 0.907 33 Q HN 0.461 nan 8.270 nan 0.000 0.439 34 L N 2.759 123.995 121.223 0.022 0.000 2.453 34 L HA 0.053 4.390 4.340 -0.005 0.000 0.272 34 L C -1.651 175.230 176.870 0.018 0.000 1.182 34 L CA -1.339 53.509 54.840 0.015 0.000 0.858 34 L CB 0.696 42.758 42.059 0.005 0.000 1.120 34 L HN 0.074 nan 8.230 nan 0.000 0.474 35 P HA -0.012 nan 4.420 nan 0.000 0.219 35 P C -0.448 176.856 177.300 0.005 0.000 1.154 35 P CA 0.804 63.913 63.100 0.015 0.000 0.826 35 P CB 0.464 32.171 31.700 0.011 0.000 0.795 36 Q N -1.172 118.627 119.800 -0.003 0.000 2.397 36 Q HA 0.405 4.742 4.340 -0.005 0.000 0.275 36 Q C -0.392 175.596 176.000 -0.019 0.000 1.090 36 Q CA -0.843 54.953 55.803 -0.012 0.000 0.809 36 Q CB 2.352 31.082 28.738 -0.013 0.000 1.362 36 Q HN -0.130 nan 8.270 nan 0.000 0.431 37 R N 0.428 120.911 120.500 -0.028 0.000 2.640 37 R HA -0.048 4.289 4.340 -0.005 0.000 0.270 37 R C 1.327 177.594 176.300 -0.057 0.000 1.024 37 R CA 0.631 56.707 56.100 -0.039 0.000 1.085 37 R CB 0.477 30.750 30.300 -0.043 0.000 0.963 37 R HN 0.825 nan 8.270 nan 0.000 0.426 38 T N 1.046 115.557 114.554 -0.073 0.000 2.493 38 T HA -0.252 4.095 4.350 -0.005 0.000 0.256 38 T C 1.434 176.049 174.700 -0.143 0.000 1.195 38 T CA 2.745 64.780 62.100 -0.108 0.000 1.183 38 T CB -0.313 68.465 68.868 -0.149 0.000 0.863 38 T HN 0.896 nan 8.240 nan 0.000 0.418 39 G N 0.754 109.444 108.800 -0.183 0.000 2.316 39 G HA2 -0.165 3.792 3.960 -0.005 0.000 0.203 39 G HA3 -0.165 3.792 3.960 -0.005 0.000 0.203 39 G C 0.023 174.733 174.900 -0.317 0.000 0.999 39 G CA 0.651 45.639 45.100 -0.187 0.000 0.649 39 G HN 1.001 nan 8.290 nan 0.000 0.489 40 E N 1.379 121.252 120.200 -0.546 0.000 2.398 40 E HA 0.479 4.826 4.350 -0.005 0.000 0.263 40 E C 0.044 176.332 176.600 -0.519 0.000 1.046 40 E CA 0.669 56.501 56.400 -0.947 0.000 0.908 40 E CB 0.771 29.462 29.700 -1.682 0.000 0.963 40 E HN 0.709 nan 8.360 nan 0.000 0.431 41 S N 4.485 119.944 115.700 -0.401 0.000 2.235 41 S HA 0.233 4.700 4.470 -0.005 0.000 0.152 41 S C 0.776 175.346 174.600 -0.050 0.000 1.649 41 S CA -0.909 57.199 58.200 -0.152 0.000 1.277 41 S CB 0.413 63.573 63.200 -0.067 0.000 1.299 41 S HN 0.637 nan 8.310 nan 0.000 0.388 42 R N 1.967 122.436 120.500 -0.051 0.000 2.127 42 R HA -0.005 4.332 4.340 -0.005 0.000 0.228 42 R C 1.201 177.554 176.300 0.088 0.000 1.125 42 R CA 1.182 57.340 56.100 0.096 0.000 0.904 42 R CB -1.410 28.962 30.300 0.121 0.000 0.831 42 R HN 0.514 nan 8.270 nan 0.000 0.431 43 G N 1.263 110.107 108.800 0.073 0.000 2.569 43 G HA2 0.406 4.363 3.960 -0.005 0.000 0.249 43 G HA3 0.406 4.363 3.960 -0.005 0.000 0.249 43 G C -0.605 174.345 174.900 0.083 0.000 1.216 43 G CA -0.623 44.526 45.100 0.081 0.000 0.845 43 G HN 0.120 nan 8.290 nan 0.000 0.568 44 L N 2.008 123.274 121.223 0.073 0.000 2.345 44 L HA 0.558 4.894 4.340 -0.005 0.000 0.274 44 L C 0.743 177.616 176.870 0.006 0.000 0.999 44 L CA 0.068 54.940 54.840 0.053 0.000 0.849 44 L CB 0.727 42.818 42.059 0.053 0.000 1.220 44 L HN 1.137 nan 8.230 nan 0.000 0.422 45 G N 2.847 111.638 108.800 -0.015 0.000 2.757 45 G HA2 -0.173 3.784 3.960 -0.005 0.000 0.638 45 G HA3 -0.173 3.784 3.960 -0.005 0.000 0.638 45 G C -1.121 173.716 174.900 -0.105 0.000 1.344 45 G CA -0.342 44.634 45.100 -0.208 0.000 0.855 45 G HN 0.609 nan 8.290 nan 0.000 0.537 46 F N -1.933 117.945 119.950 -0.120 0.000 2.643 46 F HA 0.875 5.398 4.527 -0.006 0.000 0.314 46 F C 0.529 176.203 175.800 -0.209 0.000 1.096 46 F CA -0.654 57.257 58.000 -0.148 0.000 0.953 46 F CB 0.979 39.903 39.000 -0.127 0.000 1.345 46 F HN 1.052 nan 8.300 nan 0.000 0.468 47 T N -1.107 113.467 114.554 0.034 0.000 2.828 47 T HA 0.492 4.839 4.350 -0.005 0.000 0.290 47 T C 1.202 175.879 174.700 -0.037 0.000 1.019 47 T CA -0.112 61.940 62.100 -0.079 0.000 1.031 47 T CB 1.271 70.098 68.868 -0.069 0.000 1.001 47 T HN 1.123 nan 8.240 nan 0.000 0.531 48 A N 1.576 124.325 122.820 -0.118 0.000 1.884 48 A HA -0.194 4.123 4.320 -0.005 0.000 0.219 48 A C 2.439 179.952 177.584 -0.118 0.000 1.197 48 A CA 2.393 54.305 52.037 -0.209 0.000 0.637 48 A CB -1.057 17.670 19.000 -0.456 0.000 0.827 48 A HN 0.921 nan 8.150 nan 0.000 0.450 49 R N -0.890 119.541 120.500 -0.115 0.000 2.092 49 R HA -0.049 4.287 4.340 -0.005 0.000 0.231 49 R C 2.140 178.350 176.300 -0.151 0.000 1.119 49 R CA 2.201 58.237 56.100 -0.106 0.000 0.970 49 R CB -1.112 29.147 30.300 -0.069 0.000 0.864 49 R HN 0.471 nan 8.270 nan 0.000 0.440 50 T N 0.691 115.126 114.554 -0.199 0.000 2.746 50 T HA -0.136 4.210 4.350 -0.005 0.000 0.267 50 T C 1.644 175.973 174.700 -0.620 0.000 1.039 50 T CA 1.497 63.316 62.100 -0.468 0.000 1.142 50 T CB -0.187 68.406 68.868 -0.459 0.000 0.866 50 T HN 0.262 nan 8.240 nan 0.000 0.444 51 M N 0.821 120.317 119.600 -0.173 0.000 2.108 51 M HA -0.163 4.314 4.480 -0.005 0.000 0.261 51 M C 2.113 178.378 176.300 -0.058 0.000 1.066 51 M CA 1.820 57.124 55.300 0.007 0.000 1.107 51 M CB -0.153 32.558 32.600 0.184 0.000 1.356 51 M HN 0.270 nan 8.290 nan 0.000 0.406 52 E N -0.606 119.547 120.200 -0.079 0.000 2.107 52 E HA -0.162 4.184 4.350 -0.005 0.000 0.191 52 E C 1.922 178.492 176.600 -0.049 0.000 0.982 52 E CA 1.519 57.893 56.400 -0.043 0.000 0.809 52 E CB -0.122 29.547 29.700 -0.052 0.000 0.756 52 E HN 0.618 nan 8.360 nan 0.000 0.459 53 V N -0.900 118.943 119.914 -0.118 0.000 2.427 53 V HA -0.204 3.912 4.120 -0.005 0.000 0.248 53 V C 2.003 178.099 176.094 0.004 0.000 1.051 53 V CA 1.236 63.496 62.300 -0.067 0.000 1.048 53 V CB -0.772 31.010 31.823 -0.069 0.000 0.666 53 V HN 0.036 nan 8.190 nan 0.000 0.456 54 F N 1.595 121.447 119.950 -0.164 0.000 2.095 54 F HA -0.098 4.426 4.527 -0.006 0.000 0.298 54 F C 2.419 178.103 175.800 -0.194 0.000 1.104 54 F CA 1.735 59.595 58.000 -0.233 0.000 1.232 54 F CB -1.270 37.599 39.000 -0.219 0.000 0.987 54 F HN 0.292 nan 8.300 nan 0.000 0.475 55 D N -0.147 120.314 120.400 0.102 0.000 2.144 55 D HA -0.156 4.481 4.640 -0.005 0.000 0.200 55 D C 2.154 178.486 176.300 0.053 0.000 0.978 55 D CA 0.844 54.880 54.000 0.061 0.000 0.833 55 D CB -0.276 40.565 40.800 0.069 0.000 0.961 55 D HN 0.311 nan 8.370 nan 0.000 0.470 56 Q N -0.738 119.093 119.800 0.052 0.000 2.290 56 Q HA -0.169 4.168 4.340 -0.005 0.000 0.211 56 Q C 1.187 177.182 176.000 -0.008 0.000 0.991 56 Q CA 1.242 57.093 55.803 0.079 0.000 0.893 56 Q CB 0.196 28.966 28.738 0.053 0.000 0.913 56 Q HN 0.190 nan 8.270 nan 0.000 0.428 57 R N -2.010 118.375 120.500 -0.193 0.000 2.476 57 R HA 0.183 4.520 4.340 -0.005 0.000 0.276 57 R C 0.738 176.691 176.300 -0.578 0.000 0.941 57 R CA 0.696 56.596 56.100 -0.333 0.000 1.088 57 R CB 1.207 31.411 30.300 -0.161 0.000 1.216 57 R HN 0.276 nan 8.270 nan 0.000 0.533 58 G N 1.935 110.384 108.800 -0.584 0.000 2.149 58 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.235 58 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.235 58 G C 0.611 175.396 174.900 -0.192 0.000 1.018 58 G CA 0.197 45.086 45.100 -0.351 0.000 0.728 58 G HN 0.342 nan 8.290 nan 0.000 0.508 59 I N -0.400 120.018 120.570 -0.253 0.000 3.645 59 I HA 0.171 4.338 4.170 -0.005 0.000 0.300 59 I C 2.599 178.675 176.117 -0.069 0.000 1.260 59 I CA 0.111 61.217 61.300 -0.324 0.000 1.365 59 I CB -0.097 37.513 38.000 -0.650 0.000 1.077 59 I HN 0.232 nan 8.210 nan 0.000 0.439 60 L N 1.324 122.593 121.223 0.078 0.000 2.083 60 L HA -0.106 4.231 4.340 -0.005 0.000 0.209 60 L C -0.246 176.770 176.870 0.242 0.000 1.083 60 L CA 1.411 56.408 54.840 0.262 0.000 0.752 60 L CB -1.839 40.315 42.059 0.159 0.000 0.899 60 L HN 0.218 nan 8.230 nan 0.000 0.433 61 P HA -0.155 nan 4.420 nan 0.000 0.219 61 P C 1.306 178.649 177.300 0.072 0.000 1.146 61 P CA 1.423 64.576 63.100 0.089 0.000 0.808 61 P CB -0.012 31.721 31.700 0.054 0.000 0.779 62 A N -2.030 120.795 122.820 0.008 0.000 2.216 62 A HA -0.075 4.242 4.320 -0.005 0.000 0.214 62 A C 1.618 179.123 177.584 -0.133 0.000 1.160 62 A CA 0.799 52.778 52.037 -0.097 0.000 0.725 62 A CB -1.655 17.222 19.000 -0.204 0.000 0.784 62 A HN 0.142 nan 8.150 nan 0.000 0.472 63 F N -0.239 119.698 119.950 -0.022 0.000 2.789 63 F HA 0.333 4.857 4.527 -0.006 0.000 0.300 63 F C 1.629 177.441 175.800 0.019 0.000 1.132 63 F CA 0.731 58.739 58.000 0.013 0.000 1.404 63 F CB 0.057 39.101 39.000 0.073 0.000 1.114 63 F HN 0.416 nan 8.300 nan 0.000 0.584 64 G N 1.147 110.045 108.800 0.163 0.000 2.846 64 G HA2 -0.203 3.754 3.960 -0.005 0.000 0.660 64 G HA3 -0.203 3.754 3.960 -0.005 0.000 0.660 64 G C -2.612 172.351 174.900 0.106 0.000 1.464 64 G CA -1.224 43.939 45.100 0.105 0.000 0.891 64 G HN 0.029 nan 8.290 nan 0.000 0.552 65 P HA 0.402 nan 4.420 nan 0.000 0.263 65 P C 0.301 177.618 177.300 0.028 0.000 1.195 65 P CA 0.681 63.803 63.100 0.037 0.000 0.762 65 P CB 0.901 32.614 31.700 0.021 0.000 0.799 66 V N 0.235 120.151 119.914 0.005 0.000 3.130 66 V HA 0.625 4.742 4.120 -0.005 0.000 0.310 66 V C -0.437 175.616 176.094 -0.069 0.000 1.158 66 V CA -1.046 61.234 62.300 -0.034 0.000 1.029 66 V CB 2.440 34.227 31.823 -0.059 0.000 1.057 66 V HN 0.412 nan 8.190 nan 0.000 0.436 67 E N 0.209 120.350 120.200 -0.097 0.000 2.299 67 E HA 0.720 5.066 4.350 -0.005 0.000 0.260 67 E C -1.084 175.424 176.600 -0.154 0.000 0.944 67 E CA -0.709 55.627 56.400 -0.106 0.000 0.815 67 E CB 2.151 31.806 29.700 -0.076 0.000 1.252 67 E HN 0.982 nan 8.360 nan 0.000 0.418 68 T N -0.332 114.127 114.554 -0.158 0.000 3.109 68 T HA 0.362 4.709 4.350 -0.005 0.000 0.311 68 T C -1.264 173.347 174.700 -0.148 0.000 1.011 68 T CA -0.536 61.438 62.100 -0.209 0.000 1.026 68 T CB 1.356 69.986 68.868 -0.397 0.000 1.047 68 T HN 0.293 nan 8.240 nan 0.000 0.448 69 S N 1.931 117.595 115.700 -0.060 0.000 2.664 69 S HA 0.661 5.128 4.470 -0.005 0.000 0.304 69 S C 1.294 175.926 174.600 0.054 0.000 1.099 69 S CA -0.140 58.053 58.200 -0.012 0.000 1.003 69 S CB 1.439 64.639 63.200 -0.001 0.000 1.092 69 S HN 0.909 nan 8.310 nan 0.000 0.525 70 T N 0.623 115.201 114.554 0.039 0.000 3.014 70 T HA 0.252 4.599 4.350 -0.005 0.000 0.250 70 T C 0.363 175.049 174.700 -0.023 0.000 1.060 70 T CA 0.128 62.280 62.100 0.086 0.000 1.040 70 T CB -0.150 68.781 68.868 0.106 0.000 0.971 70 T HN 0.570 nan 8.240 nan 0.000 0.497 71 Q N 1.606 121.346 119.800 -0.100 0.000 2.369 71 Q HA 0.570 4.907 4.340 -0.005 0.000 0.247 71 Q C 0.183 175.880 176.000 -0.504 0.000 1.083 71 Q CA -0.461 55.224 55.803 -0.196 0.000 0.905 71 Q CB 0.836 29.504 28.738 -0.116 0.000 1.305 71 Q HN 0.592 nan 8.270 nan 0.000 0.465 72 G N 1.276 109.604 108.800 -0.787 0.000 2.866 72 G HA2 0.470 4.427 3.960 -0.005 0.000 0.289 72 G HA3 0.470 4.427 3.960 -0.005 0.000 0.289 72 G C -1.461 173.041 174.900 -0.664 0.000 1.396 72 G CA -0.558 43.666 45.100 -1.460 0.000 0.848 72 G HN 0.661 nan 8.290 nan 0.000 0.515 73 H N -1.924 116.826 119.070 -0.533 0.000 2.834 73 H HA 0.661 5.214 4.556 -0.005 0.000 0.369 73 H C -1.956 173.431 175.328 0.099 0.000 1.174 73 H CA -1.168 54.792 56.048 -0.146 0.000 1.165 73 H CB 2.441 32.082 29.762 -0.201 0.000 1.820 73 H HN 0.340 nan 8.280 nan 0.000 0.558 74 F N 1.464 121.484 119.950 0.117 0.000 2.325 74 F HA 0.405 4.929 4.527 -0.005 0.000 0.369 74 F C 0.876 176.717 175.800 0.069 0.000 1.095 74 F CA 0.468 58.532 58.000 0.106 0.000 1.082 74 F CB 0.408 39.459 39.000 0.086 0.000 1.289 74 F HN 1.037 nan 8.300 nan 0.000 0.462 75 G N 3.959 112.529 108.800 -0.384 0.000 2.350 75 G HA2 0.077 4.033 3.960 -0.005 0.000 0.298 75 G HA3 0.077 4.033 3.960 -0.005 0.000 0.298 75 G C 1.056 175.507 174.900 -0.749 0.000 1.037 75 G CA 0.527 45.232 45.100 -0.658 0.000 1.074 75 G HN 2.119 nan 8.290 nan 0.000 0.511 76 G N -1.070 107.193 108.800 -0.895 0.000 2.336 76 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.233 76 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.233 76 G C 0.628 175.391 174.900 -0.228 0.000 1.053 76 G CA 0.665 45.355 45.100 -0.683 0.000 0.625 76 G HN 1.163 nan 8.290 nan 0.000 0.511 77 R N 1.724 122.174 120.500 -0.082 0.000 2.248 77 R HA 0.461 4.797 4.340 -0.005 0.000 0.328 77 R C -2.613 173.731 176.300 0.073 0.000 1.067 77 R CA -2.743 53.370 56.100 0.021 0.000 0.924 77 R CB -0.095 30.252 30.300 0.077 0.000 1.013 77 R HN 0.244 nan 8.270 nan 0.000 0.454 78 P HA 0.015 nan 4.420 nan 0.000 0.263 78 P C -0.557 176.779 177.300 0.060 0.000 1.195 78 P CA 0.099 63.215 63.100 0.027 0.000 0.762 78 P CB 0.638 32.336 31.700 -0.003 0.000 0.799 79 V N 3.612 123.579 119.914 0.089 0.000 2.487 79 V HA 0.206 4.322 4.120 -0.005 0.000 0.298 79 V C 0.047 176.256 176.094 0.192 0.000 1.028 79 V CA -0.592 61.812 62.300 0.173 0.000 0.860 79 V CB 1.756 33.776 31.823 0.328 0.000 0.991 79 V HN 0.473 nan 8.190 nan 0.000 0.427 80 D N 3.276 123.767 120.400 0.152 0.000 2.338 80 D HA 0.188 4.825 4.640 -0.005 0.000 0.255 80 D C 0.634 177.099 176.300 0.275 0.000 1.237 80 D CA 0.108 54.202 54.000 0.156 0.000 0.883 80 D CB 0.437 41.287 40.800 0.084 0.000 1.087 80 D HN 0.474 nan 8.370 nan 0.000 0.485 81 F N 2.518 122.473 119.950 0.009 0.000 2.604 81 F HA 0.093 4.616 4.527 -0.006 0.000 0.298 81 F C 2.411 178.229 175.800 0.030 0.000 1.131 81 F CA 0.025 58.043 58.000 0.030 0.000 1.457 81 F CB 0.406 39.451 39.000 0.075 0.000 1.095 81 F HN 0.633 nan 8.300 nan 0.000 0.574 82 G N -0.153 108.758 108.800 0.186 0.000 2.440 82 G HA2 -0.298 3.658 3.960 -0.005 0.000 0.218 82 G HA3 -0.298 3.658 3.960 -0.005 0.000 0.218 82 G C 1.764 176.695 174.900 0.052 0.000 1.154 82 G CA 0.986 46.150 45.100 0.107 0.000 0.767 82 G HN 0.285 nan 8.290 nan 0.000 0.552 83 V N -0.036 119.898 119.914 0.035 0.000 2.636 83 V HA -0.022 4.095 4.120 -0.005 0.000 0.258 83 V C 1.129 177.209 176.094 -0.023 0.000 1.092 83 V CA 0.951 63.254 62.300 0.005 0.000 1.110 83 V CB -0.267 31.558 31.823 0.004 0.000 0.685 83 V HN 0.246 nan 8.190 nan 0.000 0.481 84 L N 1.407 122.603 121.223 -0.046 0.000 2.255 84 L HA 0.392 4.729 4.340 -0.005 0.000 0.289 84 L C 0.345 177.192 176.870 -0.038 0.000 1.046 84 L CA -0.287 54.512 54.840 -0.067 0.000 0.816 84 L CB 0.523 42.505 42.059 -0.128 0.000 1.197 84 L HN 0.360 nan 8.230 nan 0.000 0.427 85 E N 4.879 125.060 120.200 -0.031 0.000 2.820 85 E HA 0.213 4.560 4.350 -0.005 0.000 0.251 85 E C 1.000 177.594 176.600 -0.010 0.000 0.944 85 E CA 1.227 57.618 56.400 -0.015 0.000 0.955 85 E CB -0.004 29.684 29.700 -0.021 0.000 0.904 85 E HN 0.988 nan 8.360 nan 0.000 0.513 86 G N 2.846 111.657 108.800 0.018 0.000 2.333 86 G HA2 -0.073 3.884 3.960 -0.005 0.000 0.296 86 G HA3 -0.073 3.884 3.960 -0.005 0.000 0.296 86 G C -0.030 174.885 174.900 0.026 0.000 1.059 86 G CA 0.193 45.316 45.100 0.038 0.000 1.050 86 G HN 0.823 nan 8.290 nan 0.000 0.508 87 A N 0.072 122.917 122.820 0.041 0.000 2.485 87 A HA 1.124 5.441 4.320 -0.005 0.000 0.292 87 A C -0.301 177.374 177.584 0.151 0.000 1.147 87 A CA 0.202 52.237 52.037 -0.003 0.000 0.750 87 A CB 1.569 20.535 19.000 -0.056 0.000 1.331 87 A HN 2.197 nan 8.150 nan 0.000 0.419 88 H N -3.561 115.636 119.070 0.212 0.000 2.887 88 H HA 0.446 4.999 4.556 -0.005 0.000 0.290 88 H C -0.337 175.190 175.328 0.330 0.000 1.429 88 H CA -0.336 55.866 56.048 0.257 0.000 1.137 88 H CB 0.133 29.960 29.762 0.107 0.000 1.824 88 H HN 0.439 nan 8.280 nan 0.000 0.520 89 Y N 0.849 121.229 120.300 0.134 0.000 2.286 89 Y HA 0.443 4.990 4.550 -0.006 0.000 0.293 89 Y C 1.040 176.907 175.900 -0.055 0.000 1.124 89 Y CA 1.929 59.884 58.100 -0.241 0.000 1.178 89 Y CB -0.072 38.080 38.460 -0.513 0.000 1.010 89 Y HN 1.162 nan 8.280 nan 0.000 0.536 90 G N -1.074 107.762 108.800 0.060 0.000 2.350 90 G HA2 0.200 4.156 3.960 -0.005 0.000 0.276 90 G HA3 0.200 4.156 3.960 -0.005 0.000 0.276 90 G C -1.941 172.856 174.900 -0.172 0.000 1.313 90 G CA -0.491 44.555 45.100 -0.089 0.000 0.903 90 G HN 0.025 nan 8.290 nan 0.000 0.490 91 V N 1.773 121.416 119.914 -0.453 0.000 2.481 91 V HA 0.429 4.546 4.120 -0.005 0.000 0.286 91 V C 1.302 177.105 176.094 -0.484 0.000 1.042 91 V CA -0.328 61.638 62.300 -0.556 0.000 0.928 91 V CB 1.561 32.813 31.823 -0.952 0.000 0.986 91 V HN 0.769 nan 8.190 nan 0.000 0.462 92 K N 3.272 123.503 120.400 -0.282 0.000 1.995 92 K HA 0.075 4.392 4.320 -0.005 0.000 0.207 92 K C 1.846 178.372 176.600 -0.123 0.000 1.041 92 K CA 1.659 57.857 56.287 -0.148 0.000 0.942 92 K CB -0.118 32.336 32.500 -0.076 0.000 0.731 92 K HN 0.763 nan 8.250 nan 0.000 0.439 93 A N 0.744 123.499 122.820 -0.107 0.000 1.956 93 A HA 0.109 4.426 4.320 -0.005 0.000 0.212 93 A C 0.675 178.244 177.584 -0.025 0.000 1.188 93 A CA -0.018 51.994 52.037 -0.042 0.000 0.675 93 A CB -0.172 18.818 19.000 -0.017 0.000 0.845 93 A HN 0.047 nan 8.150 nan 0.000 0.455 94 V N 3.475 123.361 119.914 -0.047 0.000 2.621 94 V HA 0.010 4.126 4.120 -0.005 0.000 0.300 94 V C -2.100 174.066 176.094 0.120 0.000 1.031 94 V CA -0.439 61.905 62.300 0.073 0.000 1.210 94 V CB -0.571 31.351 31.823 0.166 0.000 0.864 94 V HN 0.397 nan 8.190 nan 0.000 0.477 95 P HA 0.069 nan 4.420 nan 0.000 0.271 95 P C 0.587 177.963 177.300 0.127 0.000 1.216 95 P CA -0.179 62.978 63.100 0.093 0.000 0.771 95 P CB 0.959 32.691 31.700 0.054 0.000 0.864 96 Q N 3.422 123.287 119.800 0.108 0.000 2.082 96 Q HA -0.275 4.062 4.340 -0.005 0.000 0.211 96 Q C 1.919 177.957 176.000 0.064 0.000 1.002 96 Q CA 3.326 59.192 55.803 0.105 0.000 0.868 96 Q CB -0.629 28.144 28.738 0.058 0.000 0.931 96 Q HN 0.570 nan 8.270 nan 0.000 0.414 97 S N -0.894 114.810 115.700 0.007 0.000 2.400 97 S HA -0.243 4.223 4.470 -0.005 0.000 0.234 97 S C 1.900 176.499 174.600 -0.001 0.000 1.049 97 S CA 1.843 60.030 58.200 -0.022 0.000 1.039 97 S CB -0.970 62.196 63.200 -0.057 0.000 0.856 97 S HN 0.489 nan 8.310 nan 0.000 0.465 98 T N 2.120 116.699 114.554 0.041 0.000 2.852 98 T HA -0.018 4.329 4.350 -0.005 0.000 0.256 98 T C 2.136 176.851 174.700 0.025 0.000 1.038 98 T CA 1.559 63.681 62.100 0.036 0.000 1.141 98 T CB -0.921 67.997 68.868 0.084 0.000 0.869 98 T HN 0.645 nan 8.240 nan 0.000 0.439 99 T N 2.516 117.175 114.554 0.175 0.000 2.665 99 T HA -0.177 4.170 4.350 -0.005 0.000 0.268 99 T C 1.832 176.530 174.700 -0.004 0.000 1.035 99 T CA 1.445 63.651 62.100 0.177 0.000 1.151 99 T CB -0.392 68.671 68.868 0.324 0.000 0.862 99 T HN 0.505 nan 8.240 nan 0.000 0.438 100 E N 0.703 120.915 120.200 0.020 0.000 2.077 100 E HA -0.111 4.236 4.350 -0.005 0.000 0.193 100 E C 2.552 179.124 176.600 -0.047 0.000 0.989 100 E CA 1.076 57.472 56.400 -0.005 0.000 0.800 100 E CB -0.227 29.474 29.700 0.001 0.000 0.746 100 E HN 0.423 nan 8.360 nan 0.000 0.452 101 S N 0.396 116.058 115.700 -0.063 0.000 2.369 101 S HA -0.200 4.267 4.470 -0.005 0.000 0.225 101 S C 2.163 176.678 174.600 -0.141 0.000 1.043 101 S CA 1.527 59.674 58.200 -0.088 0.000 1.074 101 S CB -0.390 62.757 63.200 -0.087 0.000 0.962 101 S HN 0.115 nan 8.310 nan 0.000 0.433 102 V N 2.028 121.792 119.914 -0.250 0.000 2.252 102 V HA -0.190 3.926 4.120 -0.005 0.000 0.249 102 V C 2.507 178.461 176.094 -0.234 0.000 1.056 102 V CA 2.240 64.306 62.300 -0.390 0.000 1.022 102 V CB -0.671 30.627 31.823 -0.876 0.000 0.641 102 V HN 0.516 nan 8.190 nan 0.000 0.445 103 L N -0.574 120.541 121.223 -0.181 0.000 2.056 103 L HA -0.185 4.152 4.340 -0.005 0.000 0.207 103 L C 2.542 179.463 176.870 0.086 0.000 1.078 103 L CA 1.851 56.679 54.840 -0.020 0.000 0.749 103 L CB -0.681 41.379 42.059 0.001 0.000 0.901 103 L HN 0.472 nan 8.230 nan 0.000 0.433 104 E N 0.920 121.129 120.200 0.014 0.000 2.026 104 E HA -0.364 3.982 4.350 -0.005 0.000 0.206 104 E C 1.998 178.599 176.600 0.002 0.000 1.028 104 E CA 2.259 58.660 56.400 0.002 0.000 0.845 104 E CB -0.130 29.557 29.700 -0.021 0.000 0.772 104 E HN 0.476 nan 8.360 nan 0.000 0.462 105 E N -0.384 119.807 120.200 -0.015 0.000 2.147 105 E HA -0.257 4.090 4.350 -0.005 0.000 0.199 105 E C 1.768 178.390 176.600 0.037 0.000 1.005 105 E CA 1.779 58.172 56.400 -0.013 0.000 0.810 105 E CB -0.459 29.216 29.700 -0.041 0.000 0.736 105 E HN 0.487 nan 8.360 nan 0.000 0.460 106 W N 1.032 122.254 121.300 -0.131 0.000 2.348 106 W HA -0.109 4.547 4.660 -0.006 0.000 0.324 106 W C 2.487 178.960 176.519 -0.077 0.000 1.209 106 W CA 2.520 59.796 57.345 -0.115 0.000 1.275 106 W CB -1.128 28.244 29.460 -0.148 0.000 1.175 106 W HN 0.159 nan 8.180 nan 0.000 0.461 107 A N 0.408 123.081 122.820 -0.244 0.000 1.948 107 A HA -0.231 4.086 4.320 -0.005 0.000 0.220 107 A C 2.184 179.587 177.584 -0.301 0.000 1.177 107 A CA 2.176 53.937 52.037 -0.461 0.000 0.636 107 A CB -1.198 17.666 19.000 -0.228 0.000 0.815 107 A HN 0.472 nan 8.150 nan 0.000 0.449 108 L N -0.827 120.294 121.223 -0.169 0.000 2.046 108 L HA -0.133 4.204 4.340 -0.005 0.000 0.208 108 L C 2.849 179.636 176.870 -0.139 0.000 1.077 108 L CA 1.118 55.882 54.840 -0.128 0.000 0.747 108 L CB -0.822 41.189 42.059 -0.080 0.000 0.896 108 L HN 0.481 nan 8.230 nan 0.000 0.432 109 G N -0.389 108.326 108.800 -0.143 0.000 2.442 109 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.219 109 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.219 109 G C 1.591 176.379 174.900 -0.186 0.000 1.141 109 G CA 0.313 45.337 45.100 -0.127 0.000 0.763 109 G HN 0.164 nan 8.290 nan 0.000 0.554 110 R N 0.497 120.798 120.500 -0.333 0.000 2.323 110 R HA 0.104 4.441 4.340 -0.005 0.000 0.198 110 R C 1.632 177.797 176.300 -0.225 0.000 0.988 110 R CA 0.444 56.336 56.100 -0.346 0.000 1.041 110 R CB -0.661 29.265 30.300 -0.625 0.000 0.926 110 R HN 0.455 nan 8.270 nan 0.000 0.476 111 G N 0.630 109.325 108.800 -0.175 0.000 2.182 111 G HA2 -0.283 3.674 3.960 -0.005 0.000 0.248 111 G HA3 -0.283 3.674 3.960 -0.005 0.000 0.248 111 G C 0.147 174.975 174.900 -0.120 0.000 1.042 111 G CA 0.279 45.306 45.100 -0.122 0.000 0.775 111 G HN 0.545 nan 8.290 nan 0.000 0.501 112 A N -0.480 122.253 122.820 -0.145 0.000 2.316 112 A HA 0.728 5.044 4.320 -0.005 0.000 0.284 112 A C 0.397 177.924 177.584 -0.096 0.000 1.115 112 A CA 0.186 52.150 52.037 -0.121 0.000 0.812 112 A CB 0.689 19.604 19.000 -0.142 0.000 1.064 112 A HN 0.704 nan 8.150 nan 0.000 0.489 113 E N 1.183 121.333 120.200 -0.083 0.000 2.130 113 E HA 0.432 4.779 4.350 -0.005 0.000 0.284 113 E C -1.390 175.157 176.600 -0.087 0.000 1.018 113 E CA -0.447 55.905 56.400 -0.080 0.000 0.817 113 E CB 0.688 30.343 29.700 -0.075 0.000 1.078 113 E HN 0.527 nan 8.360 nan 0.000 0.396 114 L N 6.012 127.183 121.223 -0.087 0.000 2.305 114 L HA 0.423 4.759 4.340 -0.005 0.000 0.284 114 L C -1.711 175.092 176.870 -0.113 0.000 1.013 114 L CA -0.401 54.387 54.840 -0.087 0.000 0.819 114 L CB 1.054 43.074 42.059 -0.064 0.000 1.227 114 L HN 0.610 nan 8.230 nan 0.000 0.417 115 L N 6.225 127.350 121.223 -0.165 0.000 2.295 115 L HA 0.560 4.897 4.340 -0.005 0.000 0.281 115 L C 0.083 176.875 176.870 -0.131 0.000 1.018 115 L CA -0.366 54.299 54.840 -0.291 0.000 0.841 115 L CB 0.994 42.645 42.059 -0.681 0.000 1.218 115 L HN 0.638 nan 8.230 nan 0.000 0.424 116 R N 1.626 122.134 120.500 0.013 0.000 2.573 116 R HA 0.517 4.854 4.340 -0.005 0.000 0.272 116 R C 0.812 177.251 176.300 0.231 0.000 1.009 116 R CA -0.052 56.105 56.100 0.095 0.000 1.059 116 R CB 1.357 31.681 30.300 0.041 0.000 1.112 116 R HN 0.793 nan 8.270 nan 0.000 0.517 117 G N 1.514 110.397 108.800 0.138 0.000 2.198 117 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.260 117 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.260 117 G C -0.665 174.251 174.900 0.026 0.000 1.025 117 G CA 0.291 45.435 45.100 0.074 0.000 0.769 117 G HN 0.636 nan 8.290 nan 0.000 0.507 118 H N 0.218 119.284 119.070 -0.006 0.000 2.587 118 H HA 0.576 5.128 4.556 -0.005 0.000 0.325 118 H C 0.008 175.333 175.328 -0.005 0.000 1.012 118 H CA 0.220 56.265 56.048 -0.006 0.000 1.213 118 H CB 1.386 31.144 29.762 -0.008 0.000 1.431 118 H HN 0.187 nan 8.280 nan 0.000 0.492 119 T N 2.852 117.435 114.554 0.047 0.000 2.770 119 T HA 0.321 4.668 4.350 -0.005 0.000 0.283 119 T C 0.042 174.761 174.700 0.032 0.000 0.988 119 T CA -0.806 61.313 62.100 0.032 0.000 0.957 119 T CB 1.246 70.117 68.868 0.005 0.000 0.930 119 T HN 0.184 nan 8.240 nan 0.000 0.443 120 V N 4.715 124.649 119.914 0.033 0.000 2.488 120 V HA 0.253 4.370 4.120 -0.005 0.000 0.277 120 V C 1.210 177.315 176.094 0.018 0.000 1.046 120 V CA -0.183 62.134 62.300 0.028 0.000 0.986 120 V CB 0.840 32.679 31.823 0.027 0.000 0.989 120 V HN 0.840 nan 8.190 nan 0.000 0.475 121 R N 3.252 123.761 120.500 0.016 0.000 2.257 121 R HA 0.594 4.931 4.340 -0.005 0.000 0.195 121 R C 0.328 176.637 176.300 0.015 0.000 0.921 121 R CA 0.636 56.744 56.100 0.013 0.000 1.069 121 R CB 0.797 31.102 30.300 0.008 0.000 1.115 121 R HN 0.684 nan 8.270 nan 0.000 0.571 122 A N 1.259 124.089 122.820 0.017 0.000 2.599 122 A HA 0.675 4.991 4.320 -0.005 0.000 0.290 122 A C -1.856 175.741 177.584 0.022 0.000 1.101 122 A CA -0.766 51.282 52.037 0.019 0.000 0.674 122 A CB 1.552 20.561 19.000 0.015 0.000 1.277 122 A HN 0.162 nan 8.150 nan 0.000 0.419 123 L N -2.607 118.630 121.223 0.024 0.000 2.612 123 L HA 0.924 5.261 4.340 -0.005 0.000 0.256 123 L C -0.962 175.921 176.870 0.021 0.000 0.949 123 L CA -0.323 54.532 54.840 0.026 0.000 0.867 123 L CB 1.880 43.959 42.059 0.034 0.000 1.417 123 L HN 0.618 nan 8.230 nan 0.000 0.414 124 T N 0.349 114.916 114.554 0.022 0.000 2.879 124 T HA 0.436 4.783 4.350 -0.005 0.000 0.290 124 T C -1.394 173.313 174.700 0.011 0.000 0.993 124 T CA -0.292 61.815 62.100 0.012 0.000 0.975 124 T CB 1.488 70.364 68.868 0.012 0.000 0.981 124 T HN 0.796 nan 8.240 nan 0.000 0.439 125 D N 2.254 122.645 120.400 -0.015 0.000 2.339 125 D HA 0.127 4.763 4.640 -0.005 0.000 0.241 125 D C 0.703 176.960 176.300 -0.073 0.000 1.183 125 D CA -0.365 53.610 54.000 -0.042 0.000 0.859 125 D CB 0.928 41.695 40.800 -0.056 0.000 1.067 125 D HN 0.390 nan 8.370 nan 0.000 0.484 126 E N 2.481 122.611 120.200 -0.117 0.000 2.479 126 E HA 0.170 4.517 4.350 -0.005 0.000 0.193 126 E C 1.246 177.691 176.600 -0.258 0.000 1.049 126 E CA 0.439 56.725 56.400 -0.190 0.000 0.870 126 E CB 0.869 30.424 29.700 -0.243 0.000 0.944 126 E HN 0.815 nan 8.360 nan 0.000 0.492 127 G N 2.483 111.144 108.800 -0.231 0.000 3.597 127 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.202 127 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.202 127 G C 0.779 175.549 174.900 -0.215 0.000 1.702 127 G CA 0.193 45.177 45.100 -0.192 0.000 1.354 127 G HN 0.326 nan 8.290 nan 0.000 0.609 128 D N 1.746 121.972 120.400 -0.289 0.000 2.277 128 D HA 0.135 4.772 4.640 -0.005 0.000 0.208 128 D C 1.129 177.320 176.300 -0.181 0.000 0.962 128 D CA 1.848 55.719 54.000 -0.215 0.000 0.865 128 D CB -0.425 40.285 40.800 -0.150 0.000 0.939 128 D HN 0.998 nan 8.370 nan 0.000 0.510 129 H N -2.990 116.015 119.070 -0.110 0.000 2.928 129 H HA 0.648 5.201 4.556 -0.005 0.000 0.285 129 H C -1.569 173.694 175.328 -0.108 0.000 1.438 129 H CA -1.156 54.817 56.048 -0.125 0.000 1.176 129 H CB 0.990 30.703 29.762 -0.082 0.000 1.864 129 H HN -0.198 nan 8.280 nan 0.000 0.567 130 V N 1.342 121.355 119.914 0.165 0.000 2.709 130 V HA 0.327 4.444 4.120 -0.005 0.000 0.308 130 V C -0.139 176.011 176.094 0.093 0.000 1.062 130 V CA -0.840 61.517 62.300 0.095 0.000 0.901 130 V CB 1.896 33.727 31.823 0.013 0.000 1.003 130 V HN 0.560 nan 8.190 nan 0.000 0.425 131 V N 4.393 124.357 119.914 0.084 0.000 2.612 131 V HA 0.672 4.789 4.120 -0.005 0.000 0.301 131 V C -0.427 175.684 176.094 0.027 0.000 1.046 131 V CA -0.570 61.753 62.300 0.038 0.000 0.946 131 V CB 1.971 33.819 31.823 0.042 0.000 1.003 131 V HN 0.609 nan 8.190 nan 0.000 0.459 132 V N 2.703 122.627 119.914 0.017 0.000 2.524 132 V HA 0.386 4.503 4.120 -0.005 0.000 0.297 132 V C -0.506 175.600 176.094 0.020 0.000 1.035 132 V CA -0.800 61.512 62.300 0.021 0.000 0.867 132 V CB 1.817 33.654 31.823 0.024 0.000 1.004 132 V HN 0.832 nan 8.190 nan 0.000 0.426 133 E N 3.347 123.559 120.200 0.020 0.000 2.316 133 E HA 0.485 4.832 4.350 -0.005 0.000 0.275 133 E C -0.798 175.815 176.600 0.022 0.000 1.029 133 E CA -0.121 56.289 56.400 0.017 0.000 0.871 133 E CB 2.141 31.848 29.700 0.013 0.000 1.022 133 E HN 0.436 nan 8.360 nan 0.000 0.418 134 V N 2.646 122.574 119.914 0.022 0.000 2.569 134 V HA 0.120 4.236 4.120 -0.005 0.000 0.301 134 V C -0.247 175.841 176.094 -0.009 0.000 1.044 134 V CA -0.942 61.376 62.300 0.029 0.000 0.874 134 V CB 1.946 33.819 31.823 0.083 0.000 1.002 134 V HN 0.479 nan 8.190 nan 0.000 0.424 135 E N 3.147 123.328 120.200 -0.031 0.000 2.044 135 E HA 0.601 4.948 4.350 -0.005 0.000 0.282 135 E C 0.358 176.859 176.600 -0.165 0.000 1.031 135 E CA 0.269 56.626 56.400 -0.073 0.000 0.824 135 E CB 0.983 30.655 29.700 -0.047 0.000 1.076 135 E HN 0.852 nan 8.360 nan 0.000 0.395 136 G N 3.923 112.555 108.800 -0.279 0.000 2.795 136 G HA2 0.310 4.267 3.960 -0.005 0.000 0.267 136 G HA3 0.310 4.267 3.960 -0.005 0.000 0.267 136 G C -1.572 173.135 174.900 -0.322 0.000 1.362 136 G CA -0.987 43.759 45.100 -0.589 0.000 1.048 136 G HN 0.433 nan 8.290 nan 0.000 0.547 137 P HA -0.086 nan 4.420 nan 0.000 0.215 137 P C 0.350 177.600 177.300 -0.082 0.000 1.157 137 P CA 1.510 64.536 63.100 -0.124 0.000 0.868 137 P CB 0.225 31.888 31.700 -0.061 0.000 0.788 138 D N -1.235 119.121 120.400 -0.075 0.000 2.350 138 D HA 0.305 4.941 4.640 -0.005 0.000 0.213 138 D C 1.275 177.548 176.300 -0.045 0.000 1.031 138 D CA 0.952 54.927 54.000 -0.042 0.000 0.861 138 D CB 0.296 41.085 40.800 -0.019 0.000 0.926 138 D HN 0.299 nan 8.370 nan 0.000 0.520 139 G N -0.173 108.585 108.800 -0.070 0.000 2.302 139 G HA2 0.054 4.010 3.960 -0.005 0.000 0.264 139 G HA3 0.054 4.010 3.960 -0.005 0.000 0.264 139 G C -2.968 171.895 174.900 -0.061 0.000 1.335 139 G CA -1.100 43.966 45.100 -0.057 0.000 0.982 139 G HN -0.148 nan 8.290 nan 0.000 0.473 140 P HA 0.566 nan 4.420 nan 0.000 0.293 140 P C -0.564 176.729 177.300 -0.012 0.000 1.300 140 P CA -0.206 62.878 63.100 -0.025 0.000 0.792 140 P CB 1.184 32.873 31.700 -0.017 0.000 0.925 141 R N 1.324 121.824 120.500 -0.001 0.000 2.912 141 R HA 0.760 5.097 4.340 -0.005 0.000 0.262 141 R C -0.623 175.684 176.300 0.013 0.000 1.057 141 R CA -0.921 55.186 56.100 0.011 0.000 0.981 141 R CB 1.782 32.101 30.300 0.032 0.000 1.201 141 R HN 0.304 nan 8.270 nan 0.000 0.484 142 S N 1.260 116.965 115.700 0.008 0.000 2.647 142 S HA 0.491 4.958 4.470 -0.005 0.000 0.300 142 S C -0.753 173.844 174.600 -0.004 0.000 1.129 142 S CA -0.684 57.518 58.200 0.003 0.000 1.029 142 S CB 0.992 64.190 63.200 -0.003 0.000 1.007 142 S HN 0.289 nan 8.310 nan 0.000 0.484 143 L N 1.880 123.101 121.223 -0.003 0.000 2.322 143 L HA 0.725 5.062 4.340 -0.005 0.000 0.269 143 L C 0.146 176.997 176.870 -0.033 0.000 1.012 143 L CA -0.610 54.221 54.840 -0.015 0.000 0.815 143 L CB 2.117 44.175 42.059 -0.002 0.000 1.295 143 L HN 0.426 nan 8.230 nan 0.000 0.438 144 T N 0.051 114.571 114.554 -0.058 0.000 2.861 144 T HA 0.602 4.949 4.350 -0.005 0.000 0.287 144 T C -0.728 173.932 174.700 -0.066 0.000 1.003 144 T CA -0.349 61.693 62.100 -0.097 0.000 0.977 144 T CB 1.910 70.656 68.868 -0.204 0.000 0.996 144 T HN 0.719 nan 8.240 nan 0.000 0.448 145 T N 1.117 115.646 114.554 -0.041 0.000 2.792 145 T HA 0.414 4.761 4.350 -0.005 0.000 0.303 145 T C 0.430 175.125 174.700 -0.008 0.000 1.310 145 T CA -0.697 61.397 62.100 -0.011 0.000 1.007 145 T CB 1.414 70.290 68.868 0.013 0.000 1.335 145 T HN 0.479 nan 8.240 nan 0.000 0.504 146 R N 0.065 120.561 120.500 -0.006 0.000 2.140 146 R HA 0.174 4.511 4.340 -0.005 0.000 0.213 146 R C -0.293 175.772 176.300 -0.392 0.000 1.059 146 R CA 0.772 56.804 56.100 -0.115 0.000 1.000 146 R CB 0.212 30.518 30.300 0.010 0.000 0.910 146 R HN 0.539 nan 8.270 nan 0.000 0.455 147 Y N -0.885 119.429 120.300 0.024 0.000 2.524 147 Y HA 0.382 4.928 4.550 -0.006 0.000 0.347 147 Y C -0.501 175.409 175.900 0.016 0.000 1.005 147 Y CA -0.990 57.121 58.100 0.019 0.000 1.025 147 Y CB 2.297 40.760 38.460 0.005 0.000 1.275 147 Y HN -0.377 nan 8.280 nan 0.000 0.460 148 V N 3.518 123.532 119.914 0.168 0.000 2.495 148 V HA 0.578 4.695 4.120 -0.005 0.000 0.298 148 V C -0.988 175.171 176.094 0.108 0.000 1.031 148 V CA -0.879 61.485 62.300 0.107 0.000 0.871 148 V CB 1.881 33.750 31.823 0.076 0.000 0.988 148 V HN 0.527 nan 8.190 nan 0.000 0.432 149 V N 3.462 123.411 119.914 0.057 0.000 2.378 149 V HA 0.525 4.642 4.120 -0.005 0.000 0.288 149 V C 0.796 176.883 176.094 -0.011 0.000 1.016 149 V CA -0.616 61.696 62.300 0.019 0.000 0.840 149 V CB 1.596 33.407 31.823 -0.021 0.000 0.994 149 V HN 0.959 nan 8.190 nan 0.000 0.431 150 G N 2.679 111.456 108.800 -0.038 0.000 2.404 150 G HA2 0.236 4.192 3.960 -0.005 0.000 0.289 150 G HA3 0.236 4.192 3.960 -0.005 0.000 0.289 150 G C 0.274 175.111 174.900 -0.106 0.000 1.074 150 G CA -0.026 45.023 45.100 -0.084 0.000 1.210 150 G HN 0.848 nan 8.290 nan 0.000 0.434 151 C N 2.980 122.238 119.300 -0.069 0.000 2.660 151 C HA 0.210 4.667 4.460 -0.005 0.000 0.265 151 C C 0.697 175.655 174.990 -0.053 0.000 1.573 151 C CA -0.923 58.059 59.018 -0.060 0.000 1.751 151 C CB -0.535 27.189 27.740 -0.026 0.000 3.033 151 C HN 0.808 nan 8.230 nan 0.000 0.511 152 D N 0.043 120.400 120.400 -0.072 0.000 2.491 152 D HA 0.379 5.016 4.640 -0.005 0.000 0.228 152 D C 1.066 177.329 176.300 -0.062 0.000 1.183 152 D CA 0.503 54.471 54.000 -0.054 0.000 0.827 152 D CB -0.105 40.668 40.800 -0.046 0.000 0.989 152 D HN 0.514 nan 8.370 nan 0.000 0.494 153 G N -0.106 108.649 108.800 -0.075 0.000 2.693 153 G HA2 -0.163 3.794 3.960 -0.005 0.000 0.226 153 G HA3 -0.163 3.794 3.960 -0.005 0.000 0.226 153 G C 0.967 175.818 174.900 -0.082 0.000 1.354 153 G CA -0.142 44.922 45.100 -0.061 0.000 0.873 153 G HN 0.473 nan 8.290 nan 0.000 0.562 154 G N -0.299 108.478 108.800 -0.037 0.000 2.440 154 G HA2 -0.065 3.892 3.960 -0.005 0.000 0.218 154 G HA3 -0.065 3.892 3.960 -0.005 0.000 0.218 154 G C 1.245 176.138 174.900 -0.010 0.000 1.154 154 G CA 1.385 46.480 45.100 -0.008 0.000 0.767 154 G HN 0.985 nan 8.290 nan 0.000 0.552 155 R N 0.912 121.406 120.500 -0.011 0.000 3.179 155 R HA 0.315 4.652 4.340 -0.005 0.000 0.317 155 R C 0.423 176.687 176.300 -0.060 0.000 1.331 155 R CA -0.054 56.038 56.100 -0.012 0.000 1.184 155 R CB 0.025 30.339 30.300 0.023 0.000 1.408 155 R HN 0.176 nan 8.270 nan 0.000 0.598 156 S N 1.022 116.645 115.700 -0.128 0.000 2.931 156 S HA -0.101 4.366 4.470 -0.005 0.000 0.342 156 S C 1.113 175.657 174.600 -0.093 0.000 1.220 156 S CA 0.190 58.309 58.200 -0.136 0.000 1.045 156 S CB 0.526 63.587 63.200 -0.231 0.000 0.758 156 S HN 0.418 nan 8.310 nan 0.000 0.508 157 T N 5.568 120.092 114.554 -0.050 0.000 2.746 157 T HA -0.109 4.238 4.350 -0.005 0.000 0.267 157 T C 1.926 176.619 174.700 -0.013 0.000 1.039 157 T CA 1.509 63.597 62.100 -0.021 0.000 1.142 157 T CB -0.282 68.583 68.868 -0.005 0.000 0.866 157 T HN 0.563 nan 8.240 nan 0.000 0.444 158 V N 1.979 121.880 119.914 -0.023 0.000 2.252 158 V HA -0.265 3.852 4.120 -0.005 0.000 0.249 158 V C 2.667 178.794 176.094 0.055 0.000 1.056 158 V CA 2.290 64.596 62.300 0.010 0.000 1.022 158 V CB -0.655 31.160 31.823 -0.013 0.000 0.641 158 V HN 0.454 nan 8.190 nan 0.000 0.445 159 R N 0.476 120.949 120.500 -0.044 0.000 2.091 159 R HA -0.248 4.089 4.340 -0.005 0.000 0.238 159 R C 2.352 178.742 176.300 0.149 0.000 1.136 159 R CA 2.379 58.471 56.100 -0.014 0.000 0.959 159 R CB -0.386 29.699 30.300 -0.358 0.000 0.856 159 R HN 0.493 nan 8.270 nan 0.000 0.437 160 K N -0.207 120.218 120.400 0.041 0.000 2.062 160 K HA -0.060 4.257 4.320 -0.005 0.000 0.205 160 K C 2.023 178.664 176.600 0.070 0.000 1.051 160 K CA 1.170 57.491 56.287 0.056 0.000 0.941 160 K CB -0.146 32.370 32.500 0.027 0.000 0.719 160 K HN 0.300 nan 8.250 nan 0.000 0.440 161 A N 1.252 124.110 122.820 0.064 0.000 1.845 161 A HA -0.092 4.225 4.320 -0.005 0.000 0.215 161 A C 2.249 179.867 177.584 0.056 0.000 1.195 161 A CA 1.922 53.990 52.037 0.053 0.000 0.616 161 A CB -0.952 18.076 19.000 0.046 0.000 0.832 161 A HN 0.438 nan 8.150 nan 0.000 0.443 162 A N -1.455 121.424 122.820 0.099 0.000 2.248 162 A HA 0.377 4.693 4.320 -0.005 0.000 0.210 162 A C 1.692 179.232 177.584 -0.074 0.000 1.174 162 A CA 1.268 53.329 52.037 0.040 0.000 0.750 162 A CB -1.353 17.725 19.000 0.130 0.000 0.780 162 A HN 2.110 nan 8.150 nan 0.000 0.478 163 G N -1.545 107.260 108.800 0.008 0.000 2.225 163 G HA2 -0.259 3.698 3.960 -0.005 0.000 0.264 163 G HA3 -0.259 3.698 3.960 -0.005 0.000 0.264 163 G C -0.037 174.829 174.900 -0.057 0.000 1.060 163 G CA 0.097 45.183 45.100 -0.023 0.000 0.833 163 G HN 0.304 nan 8.290 nan 0.000 0.498 164 F N -0.044 119.912 119.950 0.009 0.000 2.472 164 F HA 0.433 4.957 4.527 -0.006 0.000 0.312 164 F C 1.137 176.981 175.800 0.073 0.000 1.256 164 F CA 0.477 58.495 58.000 0.030 0.000 1.275 164 F CB 0.515 39.510 39.000 -0.009 0.000 1.228 164 F HN 0.129 nan 8.300 nan 0.000 0.567 165 D N -0.066 120.537 120.400 0.338 0.000 2.193 165 D HA 0.255 4.891 4.640 -0.005 0.000 0.244 165 D C -1.252 175.291 176.300 0.405 0.000 1.064 165 D CA -0.145 54.024 54.000 0.281 0.000 0.845 165 D CB 0.654 41.588 40.800 0.223 0.000 1.148 165 D HN 0.239 nan 8.370 nan 0.000 0.464 166 F N 5.397 125.427 119.950 0.133 0.000 2.542 166 F HA 0.367 4.891 4.527 -0.005 0.000 0.323 166 F C -2.453 173.407 175.800 0.100 0.000 1.411 166 F CA -2.455 55.613 58.000 0.113 0.000 1.124 166 F CB 0.497 39.547 39.000 0.083 0.000 1.331 166 F HN 0.165 nan 8.300 nan 0.000 0.560 167 P HA 0.602 nan 4.420 nan 0.000 0.274 167 P C 0.149 177.375 177.300 -0.124 0.000 1.231 167 P CA 0.296 63.394 63.100 -0.003 0.000 0.790 167 P CB 2.053 33.797 31.700 0.073 0.000 0.951 168 G N 0.523 109.265 108.800 -0.097 0.000 2.332 168 G HA2 0.336 4.292 3.960 -0.005 0.000 0.265 168 G HA3 0.336 4.292 3.960 -0.005 0.000 0.265 168 G C -1.239 173.612 174.900 -0.082 0.000 1.329 168 G CA -0.161 44.875 45.100 -0.107 0.000 0.949 168 G HN 0.765 nan 8.290 nan 0.000 0.476 169 T N -1.609 112.901 114.554 -0.073 0.000 2.863 169 T HA 0.772 5.119 4.350 -0.005 0.000 0.285 169 T C 0.323 174.997 174.700 -0.045 0.000 1.009 169 T CA 0.164 62.239 62.100 -0.042 0.000 0.989 169 T CB 1.735 70.594 68.868 -0.015 0.000 1.004 169 T HN 0.898 nan 8.240 nan 0.000 0.455 170 S N 1.119 116.803 115.700 -0.026 0.000 2.617 170 S HA 0.611 5.077 4.470 -0.005 0.000 0.259 170 S C 0.892 175.492 174.600 -0.002 0.000 1.301 170 S CA -0.505 57.690 58.200 -0.009 0.000 0.984 170 S CB 0.149 63.351 63.200 0.005 0.000 0.954 170 S HN 1.149 nan 8.310 nan 0.000 0.572 171 A N 0.842 123.665 122.820 0.005 0.000 2.386 171 A HA 0.425 4.742 4.320 -0.005 0.000 0.248 171 A C 1.097 178.672 177.584 -0.015 0.000 1.082 171 A CA 0.006 52.043 52.037 -0.000 0.000 0.789 171 A CB 0.095 19.094 19.000 -0.001 0.000 1.025 171 A HN 0.865 nan 8.150 nan 0.000 0.490 172 S N 0.878 116.564 115.700 -0.024 0.000 2.575 172 S HA 0.215 4.682 4.470 -0.005 0.000 0.230 172 S C 0.830 175.393 174.600 -0.062 0.000 1.062 172 S CA -0.243 57.936 58.200 -0.035 0.000 0.913 172 S CB 0.101 63.287 63.200 -0.023 0.000 0.837 172 S HN 0.704 nan 8.310 nan 0.000 0.487 173 R N 1.179 121.629 120.500 -0.083 0.000 2.691 173 R HA 0.663 4.999 4.340 -0.005 0.000 0.259 173 R C -0.582 175.596 176.300 -0.203 0.000 1.048 173 R CA -0.576 55.441 56.100 -0.139 0.000 1.086 173 R CB 0.792 31.004 30.300 -0.146 0.000 1.166 173 R HN 0.411 nan 8.270 nan 0.000 0.526 174 E N 1.502 121.524 120.200 -0.296 0.000 2.224 174 E HA 0.323 4.670 4.350 -0.005 0.000 0.265 174 E C -1.329 174.886 176.600 -0.643 0.000 0.878 174 E CA -0.610 55.524 56.400 -0.442 0.000 0.759 174 E CB 1.290 30.742 29.700 -0.413 0.000 1.164 174 E HN 0.249 nan 8.360 nan 0.000 0.414 175 M N 3.229 122.305 119.600 -0.873 0.000 2.644 175 M HA 0.488 4.965 4.480 -0.005 0.000 0.316 175 M C -1.153 174.615 176.300 -0.888 0.000 1.200 175 M CA -0.243 54.492 55.300 -0.943 0.000 0.944 175 M CB 1.569 33.423 32.600 -1.244 0.000 1.691 175 M HN 0.472 nan 8.290 nan 0.000 0.471 176 F N 1.513 121.309 119.950 -0.256 0.000 2.480 176 F HA 0.713 5.237 4.527 -0.006 0.000 0.329 176 F C -0.661 175.203 175.800 0.106 0.000 1.091 176 F CA -1.029 56.922 58.000 -0.082 0.000 0.972 176 F CB 1.390 40.353 39.000 -0.063 0.000 1.150 176 F HN 0.354 nan 8.300 nan 0.000 0.467 177 L N 3.015 124.432 121.223 0.324 0.000 2.381 177 L HA 0.904 5.240 4.340 -0.005 0.000 0.274 177 L C -1.391 175.462 176.870 -0.027 0.000 0.988 177 L CA -0.351 54.587 54.840 0.165 0.000 0.824 177 L CB 1.487 43.627 42.059 0.134 0.000 1.263 177 L HN 0.730 nan 8.230 nan 0.000 0.410 178 A N 3.218 126.034 122.820 -0.008 0.000 2.393 178 A HA 0.663 4.980 4.320 -0.005 0.000 0.306 178 A C -1.663 175.926 177.584 0.008 0.000 1.050 178 A CA -0.641 51.377 52.037 -0.032 0.000 0.724 178 A CB 1.409 20.403 19.000 -0.011 0.000 1.248 178 A HN 0.677 nan 8.150 nan 0.000 0.424 179 D N 2.224 122.655 120.400 0.051 0.000 2.412 179 D HA 0.525 5.161 4.640 -0.005 0.000 0.224 179 D C -0.193 176.110 176.300 0.004 0.000 1.093 179 D CA 0.402 54.437 54.000 0.058 0.000 0.850 179 D CB 0.815 41.700 40.800 0.142 0.000 1.046 179 D HN 0.450 nan 8.370 nan 0.000 0.507 180 I N 1.094 121.637 120.570 -0.045 0.000 2.707 180 I HA 0.470 4.637 4.170 -0.005 0.000 0.309 180 I C 0.839 176.891 176.117 -0.108 0.000 1.001 180 I CA -1.000 60.240 61.300 -0.100 0.000 1.129 180 I CB 1.805 39.736 38.000 -0.115 0.000 1.308 180 I HN -0.075 nan 8.210 nan 0.000 0.466 181 R N 1.178 121.592 120.500 -0.144 0.000 2.856 181 R HA 0.564 4.901 4.340 -0.005 0.000 0.258 181 R C 0.777 176.983 176.300 -0.157 0.000 1.066 181 R CA 0.201 56.227 56.100 -0.123 0.000 1.045 181 R CB 1.527 31.764 30.300 -0.105 0.000 1.178 181 R HN 0.944 nan 8.270 nan 0.000 0.499 182 G N 0.274 109.005 108.800 -0.114 0.000 3.078 182 G HA2 -0.366 3.591 3.960 -0.005 0.000 0.227 182 G HA3 -0.366 3.591 3.960 -0.005 0.000 0.227 182 G C 0.224 175.059 174.900 -0.108 0.000 1.306 182 G CA 0.389 45.422 45.100 -0.111 0.000 0.841 182 G HN 0.662 nan 8.290 nan 0.000 0.530 183 C N 1.088 120.267 119.300 -0.200 0.000 2.689 183 C HA 0.564 5.021 4.460 -0.005 0.000 0.409 183 C C 0.836 175.813 174.990 -0.021 0.000 1.293 183 C CA 0.129 59.071 59.018 -0.126 0.000 2.136 183 C CB 1.042 28.661 27.740 -0.202 0.000 2.719 183 C HN 0.634 nan 8.230 nan 0.000 0.644 184 E N 1.674 121.906 120.200 0.054 0.000 2.261 184 E HA 0.487 4.834 4.350 -0.005 0.000 0.239 184 E C -0.779 175.858 176.600 0.061 0.000 0.991 184 E CA 0.024 56.455 56.400 0.051 0.000 0.847 184 E CB -0.286 29.454 29.700 0.068 0.000 1.223 184 E HN 0.545 nan 8.360 nan 0.000 0.446 185 I N 2.849 123.439 120.570 0.034 0.000 2.377 185 I HA 0.303 4.469 4.170 -0.005 0.000 0.293 185 I C 0.226 176.388 176.117 0.076 0.000 0.987 185 I CA -1.087 60.246 61.300 0.055 0.000 1.185 185 I CB 1.853 39.823 38.000 -0.050 0.000 1.341 185 I HN 0.209 nan 8.210 nan 0.000 0.455 186 T N 6.316 120.945 114.554 0.124 0.000 2.930 186 T HA 0.146 4.493 4.350 -0.005 0.000 0.306 186 T C -2.319 172.443 174.700 0.103 0.000 1.045 186 T CA -0.830 61.333 62.100 0.105 0.000 1.134 186 T CB 0.013 68.948 68.868 0.112 0.000 0.961 186 T HN 0.352 nan 8.240 nan 0.000 0.545 187 P HA 0.291 nan 4.420 nan 0.000 0.268 187 P C -0.215 177.132 177.300 0.078 0.000 1.205 187 P CA -0.211 62.930 63.100 0.069 0.000 0.771 187 P CB 0.413 32.143 31.700 0.050 0.000 0.858 188 R N 3.791 124.340 120.500 0.083 0.000 2.734 188 R HA 0.187 4.524 4.340 -0.005 0.000 0.242 188 R C -2.067 174.278 176.300 0.075 0.000 1.617 188 R CA -0.981 55.166 56.100 0.080 0.000 1.572 188 R CB 0.842 31.201 30.300 0.098 0.000 1.477 188 R HN 0.332 nan 8.270 nan 0.000 0.707 189 P HA -0.097 nan 4.420 nan 0.000 0.216 189 P C 0.861 178.231 177.300 0.116 0.000 1.153 189 P CA 1.136 64.282 63.100 0.078 0.000 0.848 189 P CB 0.288 32.020 31.700 0.054 0.000 0.787 190 I N -2.213 118.419 120.570 0.103 0.000 3.291 190 I HA 0.099 4.266 4.170 -0.005 0.000 0.279 190 I C 1.348 177.639 176.117 0.291 0.000 1.294 190 I CA 0.492 61.895 61.300 0.173 0.000 1.428 190 I CB -1.014 37.019 38.000 0.055 0.000 1.070 190 I HN 0.055 nan 8.210 nan 0.000 0.478 191 G N 1.938 110.817 108.800 0.133 0.000 2.681 191 G HA2 -0.246 3.710 3.960 -0.005 0.000 0.220 191 G HA3 -0.246 3.710 3.960 -0.005 0.000 0.220 191 G C -0.342 174.591 174.900 0.055 0.000 1.353 191 G CA -0.036 45.095 45.100 0.052 0.000 0.872 191 G HN 0.495 nan 8.290 nan 0.000 0.557 192 E N -1.462 118.751 120.200 0.022 0.000 2.451 192 E HA 0.509 4.856 4.350 -0.005 0.000 0.295 192 E C -0.797 175.791 176.600 -0.020 0.000 0.966 192 E CA -0.271 56.133 56.400 0.007 0.000 0.808 192 E CB 0.808 30.508 29.700 -0.000 0.000 1.242 192 E HN 0.682 nan 8.360 nan 0.000 0.412 193 T N 2.901 117.447 114.554 -0.014 0.000 2.749 193 T HA 0.411 4.758 4.350 -0.005 0.000 0.295 193 T C -0.043 174.629 174.700 -0.048 0.000 0.936 193 T CA -0.376 61.708 62.100 -0.027 0.000 1.060 193 T CB 0.701 69.562 68.868 -0.012 0.000 0.904 193 T HN 0.448 nan 8.240 nan 0.000 0.500 194 V N 2.506 122.377 119.914 -0.071 0.000 2.555 194 V HA 0.484 4.601 4.120 -0.005 0.000 0.302 194 V C -2.046 174.005 176.094 -0.072 0.000 1.038 194 V CA -2.520 59.729 62.300 -0.084 0.000 0.887 194 V CB 1.595 33.339 31.823 -0.132 0.000 0.991 194 V HN 0.379 nan 8.190 nan 0.000 0.434 195 P HA -0.240 nan 4.420 nan 0.000 0.230 195 P C 1.360 178.629 177.300 -0.053 0.000 1.150 195 P CA 1.816 64.887 63.100 -0.049 0.000 0.933 195 P CB 0.075 31.747 31.700 -0.046 0.000 0.785 196 L N -2.678 118.504 121.223 -0.067 0.000 2.660 196 L HA 0.184 4.521 4.340 -0.005 0.000 0.238 196 L C 1.431 178.259 176.870 -0.070 0.000 1.161 196 L CA 0.447 55.247 54.840 -0.066 0.000 0.937 196 L CB -0.822 41.194 42.059 -0.072 0.000 1.122 196 L HN 0.223 nan 8.230 nan 0.000 0.435 197 G N 0.331 109.091 108.800 -0.067 0.000 2.181 197 G HA2 0.018 3.974 3.960 -0.005 0.000 0.098 197 G HA3 0.018 3.974 3.960 -0.005 0.000 0.098 197 G C -0.994 173.868 174.900 -0.064 0.000 1.237 197 G CA -0.076 44.985 45.100 -0.065 0.000 1.238 197 G HN 0.054 nan 8.290 nan 0.000 0.468 198 M N -0.186 119.371 119.600 -0.072 0.000 2.569 198 M HA 0.847 5.324 4.480 -0.005 0.000 0.279 198 M C -0.687 175.566 176.300 -0.080 0.000 1.253 198 M CA -0.811 54.447 55.300 -0.070 0.000 0.867 198 M CB 2.014 34.587 32.600 -0.045 0.000 1.727 198 M HN 1.885 nan 8.290 nan 0.000 0.467 199 V N 0.853 120.719 119.914 -0.079 0.000 3.001 199 V HA 0.937 5.054 4.120 -0.005 0.000 0.314 199 V C -0.531 175.573 176.094 0.017 0.000 1.099 199 V CA -0.595 61.690 62.300 -0.026 0.000 0.989 199 V CB 1.778 33.513 31.823 -0.147 0.000 1.040 199 V HN 1.382 nan 8.190 nan 0.000 0.434 200 M N 1.949 121.604 119.600 0.092 0.000 2.664 200 M HA 0.984 5.461 4.480 -0.005 0.000 0.279 200 M C -1.040 175.355 176.300 0.159 0.000 1.275 200 M CA -0.367 54.975 55.300 0.070 0.000 0.829 200 M CB 2.609 35.157 32.600 -0.087 0.000 1.727 200 M HN 1.188 nan 8.290 nan 0.000 0.459 201 S N 0.337 116.107 115.700 0.116 0.000 2.560 201 S HA 0.910 5.377 4.470 -0.005 0.000 0.283 201 S C -1.344 173.299 174.600 0.071 0.000 1.141 201 S CA -0.365 57.895 58.200 0.100 0.000 0.902 201 S CB 1.243 64.529 63.200 0.143 0.000 1.104 201 S HN 1.519 nan 8.310 nan 0.000 0.454 202 A N 2.040 124.891 122.820 0.051 0.000 2.556 202 A HA 1.025 5.341 4.320 -0.005 0.000 0.294 202 A C -3.237 174.367 177.584 0.033 0.000 1.091 202 A CA -1.839 50.227 52.037 0.048 0.000 0.704 202 A CB 1.441 20.476 19.000 0.058 0.000 1.300 202 A HN 0.619 nan 8.150 nan 0.000 0.406 203 P HA 0.560 nan 4.420 nan 0.000 0.288 203 P C -1.007 176.308 177.300 0.024 0.000 1.267 203 P CA -0.273 62.839 63.100 0.021 0.000 0.815 203 P CB 0.956 32.667 31.700 0.020 0.000 0.989 204 L N -0.242 120.993 121.223 0.020 0.000 2.574 204 L HA 0.711 5.048 4.340 -0.005 0.000 0.258 204 L C 0.882 177.761 176.870 0.015 0.000 1.520 204 L CA -0.249 54.604 54.840 0.022 0.000 0.775 204 L CB 0.630 42.708 42.059 0.032 0.000 1.028 204 L HN 0.663 nan 8.230 nan 0.000 0.516 205 G N -0.385 108.421 108.800 0.011 0.000 2.611 205 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.208 205 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.208 205 G C -0.054 174.849 174.900 0.006 0.000 1.201 205 G CA 0.191 45.296 45.100 0.010 0.000 0.739 205 G HN 0.425 nan 8.290 nan 0.000 0.528 206 D N 1.641 122.043 120.400 0.004 0.000 2.434 206 D HA 0.513 5.150 4.640 -0.005 0.000 0.275 206 D C 1.178 177.475 176.300 -0.005 0.000 1.172 206 D CA 0.902 54.902 54.000 -0.000 0.000 0.916 206 D CB 0.114 40.914 40.800 -0.000 0.000 1.041 206 D HN 1.416 nan 8.370 nan 0.000 0.501 207 G N 1.200 109.995 108.800 -0.008 0.000 2.184 207 G HA2 -0.274 3.683 3.960 -0.005 0.000 0.264 207 G HA3 -0.274 3.683 3.960 -0.005 0.000 0.264 207 G C 0.333 175.219 174.900 -0.023 0.000 0.975 207 G CA 0.488 45.579 45.100 -0.016 0.000 0.642 207 G HN 0.432 nan 8.290 nan 0.000 0.536 208 V N 1.329 121.235 119.914 -0.014 0.000 2.409 208 V HA 0.556 4.673 4.120 -0.005 0.000 0.291 208 V C -0.707 175.380 176.094 -0.012 0.000 1.020 208 V CA -1.324 60.967 62.300 -0.016 0.000 0.848 208 V CB 1.814 33.636 31.823 -0.001 0.000 0.990 208 V HN 0.211 nan 8.190 nan 0.000 0.430 209 D N 3.357 123.738 120.400 -0.031 0.000 2.163 209 D HA 0.377 5.014 4.640 -0.005 0.000 0.248 209 D C -0.109 176.173 176.300 -0.029 0.000 1.035 209 D CA -0.572 53.410 54.000 -0.030 0.000 0.872 209 D CB 2.337 43.103 40.800 -0.057 0.000 1.183 209 D HN 0.469 nan 8.370 nan 0.000 0.445 210 R N 1.907 122.405 120.500 -0.003 0.000 2.265 210 R HA 0.425 4.762 4.340 -0.005 0.000 0.314 210 R C -0.287 176.000 176.300 -0.022 0.000 1.053 210 R CA -0.470 55.635 56.100 0.010 0.000 0.931 210 R CB 0.299 30.629 30.300 0.050 0.000 1.024 210 R HN 0.486 nan 8.270 nan 0.000 0.457 211 I N 2.106 122.642 120.570 -0.057 0.000 2.460 211 I HA 0.489 4.655 4.170 -0.005 0.000 0.298 211 I C -0.561 175.612 176.117 0.092 0.000 0.989 211 I CA -0.940 60.331 61.300 -0.048 0.000 1.173 211 I CB 1.756 39.539 38.000 -0.360 0.000 1.338 211 I HN 0.476 nan 8.210 nan 0.000 0.456 212 I N 6.046 126.722 120.570 0.177 0.000 2.433 212 I HA 0.503 4.669 4.170 -0.005 0.000 0.292 212 I C -0.632 175.632 176.117 0.245 0.000 1.001 212 I CA -0.978 60.445 61.300 0.204 0.000 1.119 212 I CB 2.197 40.281 38.000 0.140 0.000 1.289 212 I HN 0.523 nan 8.210 nan 0.000 0.438 213 V N 6.349 126.402 119.914 0.233 0.000 2.680 213 V HA 0.547 4.664 4.120 -0.005 0.000 0.309 213 V C -1.024 175.068 176.094 -0.004 0.000 1.052 213 V CA -0.202 62.198 62.300 0.167 0.000 0.908 213 V CB 1.768 33.764 31.823 0.288 0.000 1.001 213 V HN 0.911 nan 8.190 nan 0.000 0.431 214 C N 5.728 124.997 119.300 -0.052 0.000 2.814 214 C HA 0.414 4.870 4.460 -0.005 0.000 0.269 214 C C 0.004 174.927 174.990 -0.111 0.000 1.090 214 C CA -0.750 58.195 59.018 -0.122 0.000 1.492 214 C CB -0.469 27.213 27.740 -0.097 0.000 1.825 214 C HN 0.953 nan 8.230 nan 0.000 0.442 215 E N 2.428 122.551 120.200 -0.127 0.000 2.220 215 E HA 0.065 4.412 4.350 -0.005 0.000 0.272 215 E C 1.453 177.989 176.600 -0.106 0.000 1.099 215 E CA -0.093 56.247 56.400 -0.101 0.000 0.907 215 E CB 0.507 30.157 29.700 -0.082 0.000 1.022 215 E HN 0.599 nan 8.360 nan 0.000 0.428 216 R N 3.061 123.512 120.500 -0.082 0.000 2.113 216 R HA -0.192 4.145 4.340 -0.005 0.000 0.244 216 R C 1.673 177.929 176.300 -0.072 0.000 1.142 216 R CA 2.022 58.079 56.100 -0.071 0.000 0.953 216 R CB -0.339 29.929 30.300 -0.053 0.000 0.860 216 R HN 0.609 nan 8.270 nan 0.000 0.438 217 G N -0.474 108.286 108.800 -0.066 0.000 2.920 217 G HA2 0.134 4.091 3.960 -0.005 0.000 0.208 217 G HA3 0.134 4.091 3.960 -0.005 0.000 0.208 217 G C 0.116 174.971 174.900 -0.076 0.000 1.159 217 G CA 0.265 45.328 45.100 -0.061 0.000 0.784 217 G HN 0.499 nan 8.290 nan 0.000 0.535 218 A N 1.862 124.618 122.820 -0.106 0.000 2.545 218 A HA 0.449 4.766 4.320 -0.005 0.000 0.253 218 A C -1.589 175.921 177.584 -0.124 0.000 1.074 218 A CA -0.658 51.299 52.037 -0.133 0.000 0.760 218 A CB 0.270 19.138 19.000 -0.220 0.000 1.005 218 A HN 0.251 nan 8.150 nan 0.000 0.506 219 P HA 0.381 nan 4.420 nan 0.000 0.276 219 P C -0.312 176.931 177.300 -0.095 0.000 1.261 219 P CA -0.277 62.776 63.100 -0.078 0.000 0.800 219 P CB 0.884 32.554 31.700 -0.051 0.000 1.066 220 A N 1.984 124.760 122.820 -0.074 0.000 2.331 220 A HA 0.492 4.809 4.320 -0.005 0.000 0.283 220 A C 0.173 177.730 177.584 -0.045 0.000 1.142 220 A CA -0.285 51.709 52.037 -0.072 0.000 0.812 220 A CB -0.154 18.815 19.000 -0.052 0.000 1.074 220 A HN 0.478 nan 8.150 nan 0.000 0.497 221 R N 0.973 121.449 120.500 -0.041 0.000 2.628 221 R HA 0.433 4.769 4.340 -0.005 0.000 0.288 221 R C -0.794 175.509 176.300 0.005 0.000 0.980 221 R CA -0.667 55.425 56.100 -0.012 0.000 0.891 221 R CB 2.034 32.331 30.300 -0.005 0.000 1.188 221 R HN 0.828 nan 8.270 nan 0.000 0.450 222 R N 1.902 122.411 120.500 0.016 0.000 2.389 222 R HA 0.323 4.660 4.340 -0.005 0.000 0.295 222 R C -0.215 176.104 176.300 0.032 0.000 1.075 222 R CA 0.123 56.240 56.100 0.028 0.000 1.005 222 R CB 0.826 31.144 30.300 0.030 0.000 0.987 222 R HN 0.368 nan 8.270 nan 0.000 0.452 223 R N 0.723 121.248 120.500 0.041 0.000 2.771 223 R HA 0.345 4.681 4.340 -0.005 0.000 0.274 223 R C -0.973 175.355 176.300 0.047 0.000 0.987 223 R CA -0.844 55.283 56.100 0.044 0.000 0.908 223 R CB 2.329 32.661 30.300 0.053 0.000 1.213 223 R HN 0.451 nan 8.270 nan 0.000 0.468 224 T N 1.879 116.458 114.554 0.042 0.000 2.727 224 T HA 0.472 4.818 4.350 -0.005 0.000 0.298 224 T C 0.373 175.102 174.700 0.048 0.000 0.942 224 T CA 0.262 62.388 62.100 0.043 0.000 0.997 224 T CB 0.983 69.872 68.868 0.035 0.000 0.917 224 T HN 0.869 nan 8.240 nan 0.000 0.487 225 G N 5.603 114.438 108.800 0.059 0.000 2.855 225 G HA2 -0.119 3.838 3.960 -0.005 0.000 0.352 225 G HA3 -0.119 3.838 3.960 -0.005 0.000 0.352 225 G C -2.736 172.202 174.900 0.064 0.000 1.415 225 G CA -1.369 43.772 45.100 0.068 0.000 0.871 225 G HN 0.635 nan 8.290 nan 0.000 0.543 226 P HA 0.333 nan 4.420 nan 0.000 0.271 226 P C -2.060 175.243 177.300 0.005 0.000 1.244 226 P CA -0.841 62.272 63.100 0.022 0.000 0.793 226 P CB -0.024 31.670 31.700 -0.009 0.000 0.984 227 P HA 0.188 nan 4.420 nan 0.000 0.275 227 P C -2.436 174.803 177.300 -0.101 0.000 1.228 227 P CA -1.494 61.568 63.100 -0.064 0.000 0.786 227 P CB -0.850 30.758 31.700 -0.154 0.000 0.927 228 P HA -0.054 nan 4.420 nan 0.000 0.268 228 P C 0.623 177.867 177.300 -0.093 0.000 1.205 228 P CA 0.011 63.081 63.100 -0.050 0.000 0.771 228 P CB 0.490 32.170 31.700 -0.034 0.000 0.858 229 Y N 3.059 123.274 120.300 -0.141 0.000 2.128 229 Y HA -0.282 4.267 4.550 -0.003 0.000 0.284 229 Y C 2.240 178.041 175.900 -0.164 0.000 1.154 229 Y CA 1.952 59.952 58.100 -0.166 0.000 1.149 229 Y CB -0.507 37.882 38.460 -0.119 0.000 0.976 229 Y HN 0.243 nan 8.280 nan 0.000 0.505 230 Q N 0.593 120.305 119.800 -0.145 0.000 2.297 230 Q HA -0.235 4.102 4.340 -0.005 0.000 0.208 230 Q C 2.104 177.956 176.000 -0.247 0.000 0.981 230 Q CA 1.755 57.438 55.803 -0.200 0.000 0.876 230 Q CB -0.352 28.369 28.738 -0.028 0.000 0.921 230 Q HN 0.733 nan 8.270 nan 0.000 0.446 231 E N -0.164 119.877 120.200 -0.264 0.000 2.046 231 E HA -0.109 4.238 4.350 -0.005 0.000 0.190 231 E C 1.955 178.316 176.600 -0.398 0.000 0.982 231 E CA 0.851 57.097 56.400 -0.257 0.000 0.800 231 E CB 0.336 29.905 29.700 -0.218 0.000 0.756 231 E HN 0.118 nan 8.360 nan 0.000 0.449 232 V N 1.488 120.991 119.914 -0.683 0.000 2.295 232 V HA -0.274 3.843 4.120 -0.005 0.000 0.246 232 V C 2.474 178.346 176.094 -0.369 0.000 1.049 232 V CA 1.801 63.671 62.300 -0.716 0.000 1.024 232 V CB -0.905 30.466 31.823 -0.752 0.000 0.648 232 V HN 0.396 nan 8.190 nan 0.000 0.447 233 A N 0.393 122.886 122.820 -0.544 0.000 1.851 233 A HA -0.208 4.109 4.320 -0.005 0.000 0.216 233 A C 2.507 180.043 177.584 -0.080 0.000 1.195 233 A CA 2.562 54.385 52.037 -0.357 0.000 0.622 233 A CB -1.186 17.512 19.000 -0.504 0.000 0.831 233 A HN 0.631 nan 8.150 nan 0.000 0.444 234 A N -0.300 122.459 122.820 -0.102 0.000 1.940 234 A HA -0.055 4.261 4.320 -0.005 0.000 0.221 234 A C 2.506 180.105 177.584 0.024 0.000 1.190 234 A CA 2.894 54.916 52.037 -0.024 0.000 0.647 234 A CB -1.153 17.824 19.000 -0.037 0.000 0.821 234 A HN 1.272 nan 8.150 nan 0.000 0.457 235 A N -1.659 121.187 122.820 0.043 0.000 1.873 235 A HA -0.172 4.145 4.320 -0.005 0.000 0.215 235 A C 2.106 179.764 177.584 0.124 0.000 1.186 235 A CA 1.359 53.466 52.037 0.116 0.000 0.616 235 A CB -0.929 18.227 19.000 0.260 0.000 0.823 235 A HN 0.871 nan 8.150 nan 0.000 0.442 236 W N 1.380 122.662 121.300 -0.030 0.000 2.342 236 W HA -0.287 4.370 4.660 -0.005 0.000 0.297 236 W C 2.182 178.692 176.519 -0.015 0.000 1.213 236 W CA 2.552 59.885 57.345 -0.022 0.000 1.251 236 W CB -0.135 29.301 29.460 -0.040 0.000 1.136 236 W HN 0.668 nan 8.180 nan 0.000 0.526 237 Q N 0.629 120.493 119.800 0.106 0.000 2.049 237 Q HA -0.145 4.192 4.340 -0.005 0.000 0.198 237 Q C 2.139 178.104 176.000 -0.059 0.000 0.971 237 Q CA 1.863 57.680 55.803 0.024 0.000 0.833 237 Q CB -1.178 27.601 28.738 0.069 0.000 0.896 237 Q HN 0.142 nan 8.270 nan 0.000 0.434 238 R N -0.260 120.219 120.500 -0.036 0.000 2.261 238 R HA -0.061 4.276 4.340 -0.005 0.000 0.236 238 R C 1.813 178.056 176.300 -0.096 0.000 1.141 238 R CA 1.323 57.394 56.100 -0.050 0.000 1.001 238 R CB -0.210 30.076 30.300 -0.023 0.000 0.866 238 R HN 0.326 nan 8.270 nan 0.000 0.468 239 L N -1.411 119.713 121.223 -0.165 0.000 2.362 239 L HA -0.001 4.336 4.340 -0.005 0.000 0.204 239 L C 2.265 178.939 176.870 -0.326 0.000 1.060 239 L CA 1.061 55.756 54.840 -0.241 0.000 0.827 239 L CB 0.252 42.147 42.059 -0.273 0.000 1.027 239 L HN 0.178 nan 8.230 nan 0.000 0.474 240 T N -4.761 109.512 114.554 -0.468 0.000 2.990 240 T HA 0.255 4.602 4.350 -0.005 0.000 0.250 240 T C 1.382 175.952 174.700 -0.216 0.000 1.041 240 T CA 0.461 62.289 62.100 -0.453 0.000 1.010 240 T CB 0.659 69.037 68.868 -0.816 0.000 1.003 240 T HN 0.308 nan 8.240 nan 0.000 0.499 241 G N 1.290 109.999 108.800 -0.152 0.000 2.160 241 G HA2 -0.239 3.717 3.960 -0.005 0.000 0.244 241 G HA3 -0.239 3.717 3.960 -0.005 0.000 0.244 241 G C -0.300 174.605 174.900 0.009 0.000 1.022 241 G CA 0.259 45.327 45.100 -0.054 0.000 0.741 241 G HN 0.898 nan 8.290 nan 0.000 0.508 242 Q N 0.139 119.973 119.800 0.057 0.000 2.333 242 Q HA 0.477 4.814 4.340 -0.005 0.000 0.267 242 Q C -1.381 174.779 176.000 0.268 0.000 1.012 242 Q CA -0.907 55.020 55.803 0.207 0.000 0.824 242 Q CB 1.289 30.268 28.738 0.402 0.000 1.290 242 Q HN 0.132 nan 8.270 nan 0.000 0.449 243 D N 4.343 124.856 120.400 0.188 0.000 2.316 243 D HA 0.191 4.828 4.640 -0.005 0.000 0.245 243 D C 0.034 176.479 176.300 0.242 0.000 1.171 243 D CA -0.276 53.826 54.000 0.170 0.000 0.856 243 D CB 0.633 41.483 40.800 0.082 0.000 1.090 243 D HN 0.644 nan 8.370 nan 0.000 0.476 244 I N 0.752 121.466 120.570 0.239 0.000 3.424 244 I HA 0.214 4.381 4.170 -0.005 0.000 0.339 244 I C 1.093 177.372 176.117 0.269 0.000 1.549 244 I CA -0.638 60.810 61.300 0.246 0.000 1.049 244 I CB 0.478 38.484 38.000 0.010 0.000 1.439 244 I HN -0.026 nan 8.210 nan 0.000 0.500 245 S N 1.882 117.751 115.700 0.282 0.000 2.359 245 S HA -0.262 4.205 4.470 -0.005 0.000 0.223 245 S C 1.826 176.601 174.600 0.291 0.000 1.039 245 S CA 2.547 60.894 58.200 0.245 0.000 1.042 245 S CB -0.759 62.537 63.200 0.159 0.000 0.915 245 S HN 0.900 nan 8.310 nan 0.000 0.439 246 H N 0.703 119.820 119.070 0.078 0.000 2.560 246 H HA 0.267 4.819 4.556 -0.006 0.000 0.283 246 H C 1.012 176.342 175.328 0.004 0.000 1.028 246 H CA 0.082 56.151 56.048 0.035 0.000 1.221 246 H CB -0.611 29.164 29.762 0.022 0.000 1.363 246 H HN 0.308 nan 8.280 nan 0.000 0.594 247 G N 0.947 109.611 108.800 -0.226 0.000 2.398 247 G HA2 0.043 3.999 3.960 -0.005 0.000 0.246 247 G HA3 0.043 3.999 3.960 -0.005 0.000 0.246 247 G C -0.821 173.831 174.900 -0.414 0.000 1.289 247 G CA -0.530 44.377 45.100 -0.322 0.000 0.869 247 G HN 0.574 nan 8.290 nan 0.000 0.543 248 E N 3.038 123.016 120.200 -0.370 0.000 2.073 248 E HA 0.277 4.624 4.350 -0.005 0.000 0.269 248 E C -2.101 174.271 176.600 -0.380 0.000 0.917 248 E CA -2.084 54.099 56.400 -0.362 0.000 0.757 248 E CB 1.727 31.304 29.700 -0.204 0.000 1.111 248 E HN 0.302 nan 8.360 nan 0.000 0.410 249 P HA 0.006 nan 4.420 nan 0.000 0.274 249 P C 0.090 177.308 177.300 -0.137 0.000 1.231 249 P CA -0.166 62.726 63.100 -0.347 0.000 0.790 249 P CB 1.907 33.364 31.700 -0.406 0.000 0.951 250 V N -0.123 119.775 119.914 -0.025 0.000 2.911 250 V HA 0.222 4.339 4.120 -0.005 0.000 0.237 250 V C 0.010 176.221 176.094 0.195 0.000 1.156 250 V CA 0.823 63.156 62.300 0.054 0.000 1.180 250 V CB -0.198 31.660 31.823 0.057 0.000 0.932 250 V HN 0.596 nan 8.190 nan 0.000 0.483 251 W N -0.059 121.230 121.300 -0.019 0.000 3.138 251 W HA 0.686 5.344 4.660 -0.003 0.000 0.331 251 W C -1.857 174.684 176.519 0.037 0.000 1.166 251 W CA -1.202 56.149 57.345 0.010 0.000 1.212 251 W CB 1.808 31.278 29.460 0.017 0.000 1.399 251 W HN -0.193 nan 8.180 nan 0.000 0.514 252 V N 4.856 124.469 119.914 -0.502 0.000 2.686 252 V HA 0.796 4.913 4.120 -0.005 0.000 0.306 252 V C -0.499 175.153 176.094 -0.736 0.000 1.065 252 V CA -0.773 61.237 62.300 -0.484 0.000 0.894 252 V CB 1.323 33.049 31.823 -0.163 0.000 1.004 252 V HN 0.623 nan 8.190 nan 0.000 0.424 253 S N 2.431 117.760 115.700 -0.619 0.000 2.565 253 S HA 0.940 5.407 4.470 -0.005 0.000 0.269 253 S C -0.721 173.870 174.600 -0.014 0.000 1.153 253 S CA -0.244 57.721 58.200 -0.392 0.000 0.835 253 S CB 1.958 64.749 63.200 -0.682 0.000 1.122 253 S HN 1.669 nan 8.310 nan 0.000 0.462 254 A N 1.149 124.039 122.820 0.118 0.000 2.311 254 A HA 1.027 5.344 4.320 -0.005 0.000 0.334 254 A C -0.596 177.107 177.584 0.199 0.000 1.139 254 A CA -0.864 51.283 52.037 0.183 0.000 0.830 254 A CB 0.536 19.635 19.000 0.165 0.000 1.234 254 A HN 1.915 nan 8.150 nan 0.000 0.483 255 F N -1.565 118.378 119.950 -0.011 0.000 2.817 255 F HA 0.830 5.356 4.527 -0.001 0.000 0.317 255 F C -0.081 175.699 175.800 -0.033 0.000 1.168 255 F CA -0.200 57.798 58.000 -0.004 0.000 0.911 255 F CB 0.775 39.786 39.000 0.019 0.000 1.337 255 F HN 1.087 nan 8.300 nan 0.000 0.464 256 G N -0.367 108.529 108.800 0.159 0.000 2.911 256 G HA2 0.461 4.418 3.960 -0.005 0.000 0.299 256 G HA3 0.461 4.418 3.960 -0.005 0.000 0.299 256 G C -2.036 172.939 174.900 0.126 0.000 1.283 256 G CA -0.278 44.820 45.100 -0.004 0.000 0.805 256 G HN 1.004 nan 8.290 nan 0.000 0.548 257 D N 0.415 120.848 120.400 0.055 0.000 3.068 257 D HA 0.284 4.921 4.640 -0.005 0.000 0.327 257 D C -2.371 173.971 176.300 0.069 0.000 1.361 257 D CA -1.157 52.894 54.000 0.085 0.000 0.877 257 D CB 1.013 41.844 40.800 0.051 0.000 1.088 257 D HN 0.204 nan 8.370 nan 0.000 0.489 258 P HA 0.475 nan 4.420 nan 0.000 0.277 258 P C -0.715 176.620 177.300 0.058 0.000 1.271 258 P CA -0.624 62.503 63.100 0.044 0.000 0.795 258 P CB 1.304 33.026 31.700 0.037 0.000 1.101 259 A N 0.978 123.804 122.820 0.009 0.000 2.741 259 A HA 0.565 4.882 4.320 -0.005 0.000 0.298 259 A C -0.455 177.080 177.584 -0.082 0.000 1.153 259 A CA -0.529 51.517 52.037 0.016 0.000 0.816 259 A CB 0.531 19.552 19.000 0.036 0.000 1.396 259 A HN 0.495 nan 8.150 nan 0.000 0.407 260 R N 0.626 121.030 120.500 -0.159 0.000 2.707 260 R HA 0.774 5.111 4.340 -0.005 0.000 0.272 260 R C -1.140 174.996 176.300 -0.273 0.000 1.011 260 R CA -0.697 55.133 56.100 -0.449 0.000 0.893 260 R CB 2.316 31.939 30.300 -1.129 0.000 1.233 260 R HN 0.691 nan 8.270 nan 0.000 0.464 261 Q N 1.557 121.273 119.800 -0.140 0.000 2.364 261 Q HA 0.226 4.562 4.340 -0.005 0.000 0.257 261 Q C -0.937 175.313 176.000 0.417 0.000 0.956 261 Q CA -0.749 55.214 55.803 0.266 0.000 0.924 261 Q CB 2.230 31.068 28.738 0.167 0.000 1.413 261 Q HN 0.589 nan 8.270 nan 0.000 0.418 262 V N 1.772 122.003 119.914 0.529 0.000 2.720 262 V HA 0.075 4.192 4.120 -0.005 0.000 0.307 262 V C 1.111 177.539 176.094 0.557 0.000 1.071 262 V CA 1.085 63.669 62.300 0.473 0.000 1.199 262 V CB 1.046 32.975 31.823 0.176 0.000 0.900 262 V HN 0.916 nan 8.190 nan 0.000 0.494 263 S N 2.657 118.644 115.700 0.478 0.000 2.461 263 S HA 0.356 4.823 4.470 -0.005 0.000 0.228 263 S C 0.809 175.665 174.600 0.426 0.000 1.005 263 S CA 0.318 58.766 58.200 0.413 0.000 0.942 263 S CB -0.112 63.233 63.200 0.242 0.000 0.776 263 S HN 1.988 nan 8.310 nan 0.000 0.514 264 A N -0.071 123.036 122.820 0.479 0.000 2.359 264 A HA 0.713 5.030 4.320 -0.005 0.000 0.303 264 A C -0.233 177.760 177.584 0.681 0.000 1.066 264 A CA -0.769 51.521 52.037 0.422 0.000 0.730 264 A CB 0.530 19.609 19.000 0.132 0.000 1.211 264 A HN 0.309 nan 8.150 nan 0.000 0.439 265 Y N 1.077 121.734 120.300 0.594 0.000 2.516 265 Y HA 0.069 4.616 4.550 -0.005 0.000 0.291 265 Y C 1.427 177.613 175.900 0.477 0.000 1.131 265 Y CA 1.092 59.470 58.100 0.463 0.000 1.281 265 Y CB 0.328 38.978 38.460 0.318 0.000 1.013 265 Y HN 0.632 nan 8.280 nan 0.000 0.554 266 R N 0.272 121.102 120.500 0.549 0.000 2.673 266 R HA 0.475 4.812 4.340 -0.005 0.000 0.281 266 R C -1.493 174.941 176.300 0.223 0.000 0.991 266 R CA -0.703 55.652 56.100 0.425 0.000 0.896 266 R CB 1.520 32.009 30.300 0.315 0.000 1.201 266 R HN 0.022 nan 8.270 nan 0.000 0.457 267 R N 1.812 122.375 120.500 0.104 0.000 2.532 267 R HA 0.335 4.672 4.340 -0.005 0.000 0.297 267 R C 0.373 176.653 176.300 -0.035 0.000 0.984 267 R CA 0.085 56.116 56.100 -0.114 0.000 0.884 267 R CB 2.003 32.024 30.300 -0.464 0.000 1.182 267 R HN 0.974 nan 8.270 nan 0.000 0.442 268 G N 2.599 111.383 108.800 -0.026 0.000 2.699 268 G HA2 -0.417 3.540 3.960 -0.005 0.000 0.347 268 G HA3 -0.417 3.540 3.960 -0.005 0.000 0.347 268 G C 0.546 175.482 174.900 0.060 0.000 1.225 268 G CA 0.668 45.764 45.100 -0.008 0.000 0.973 268 G HN 0.623 nan 8.290 nan 0.000 0.551 269 R N -0.469 120.045 120.500 0.022 0.000 2.507 269 R HA 0.448 4.784 4.340 -0.005 0.000 0.298 269 R C -0.421 175.972 176.300 0.153 0.000 0.999 269 R CA -0.089 56.025 56.100 0.023 0.000 1.082 269 R CB 0.788 30.914 30.300 -0.291 0.000 1.246 269 R HN 0.226 nan 8.270 nan 0.000 0.553 270 V N 1.600 121.621 119.914 0.180 0.000 2.555 270 V HA 0.465 4.582 4.120 -0.005 0.000 0.302 270 V C -0.471 175.836 176.094 0.355 0.000 1.038 270 V CA -0.806 61.638 62.300 0.240 0.000 0.887 270 V CB 2.100 34.056 31.823 0.221 0.000 0.991 270 V HN 0.050 nan 8.190 nan 0.000 0.434 271 L N 4.571 125.959 121.223 0.276 0.000 2.327 271 L HA 0.725 5.062 4.340 -0.005 0.000 0.258 271 L C -0.840 176.058 176.870 0.046 0.000 1.024 271 L CA -0.339 54.642 54.840 0.235 0.000 0.825 271 L CB 2.110 44.252 42.059 0.137 0.000 1.386 271 L HN 0.409 nan 8.230 nan 0.000 0.417 272 L N 0.922 122.118 121.223 -0.045 0.000 2.388 272 L HA 1.003 5.340 4.340 -0.005 0.000 0.264 272 L C -0.799 176.012 176.870 -0.099 0.000 0.998 272 L CA -0.725 53.969 54.840 -0.244 0.000 0.817 272 L CB 2.105 43.791 42.059 -0.621 0.000 1.338 272 L HN 0.708 nan 8.230 nan 0.000 0.414 273 A N 1.123 123.875 122.820 -0.114 0.000 2.566 273 A HA 0.847 5.163 4.320 -0.005 0.000 0.297 273 A C -0.140 177.406 177.584 -0.063 0.000 1.059 273 A CA 0.095 52.147 52.037 0.024 0.000 0.691 273 A CB 1.492 20.543 19.000 0.084 0.000 1.282 273 A HN 1.227 nan 8.150 nan 0.000 0.401 274 G N 1.565 110.355 108.800 -0.017 0.000 2.593 274 G HA2 -0.124 3.833 3.960 -0.005 0.000 0.237 274 G HA3 -0.124 3.833 3.960 -0.005 0.000 0.237 274 G C 0.373 175.023 174.900 -0.417 0.000 1.312 274 G CA 0.779 45.834 45.100 -0.075 0.000 0.896 274 G HN 0.940 nan 8.290 nan 0.000 0.574 275 D N 0.307 120.580 120.400 -0.212 0.000 2.191 275 D HA -0.175 4.462 4.640 -0.005 0.000 0.195 275 D C 2.804 178.928 176.300 -0.293 0.000 1.003 275 D CA 2.625 56.497 54.000 -0.213 0.000 0.867 275 D CB -0.412 40.344 40.800 -0.074 0.000 0.926 275 D HN 0.855 nan 8.370 nan 0.000 0.450 276 S N -0.495 115.018 115.700 -0.312 0.000 2.440 276 S HA -0.090 4.377 4.470 -0.005 0.000 0.238 276 S C 1.918 176.210 174.600 -0.513 0.000 1.010 276 S CA 1.206 59.181 58.200 -0.375 0.000 0.972 276 S CB -0.075 62.926 63.200 -0.332 0.000 0.774 276 S HN 0.266 nan 8.310 nan 0.000 0.501 277 A N 1.114 123.608 122.820 -0.543 0.000 2.063 277 A HA 0.332 4.649 4.320 -0.005 0.000 0.211 277 A C 0.608 178.135 177.584 -0.095 0.000 1.177 277 A CA 0.471 52.203 52.037 -0.509 0.000 0.759 277 A CB -0.227 18.299 19.000 -0.789 0.000 0.857 277 A HN 0.914 nan 8.150 nan 0.000 0.468 278 H N -3.457 115.691 119.070 0.130 0.000 3.149 278 H HA 0.677 5.229 4.556 -0.006 0.000 0.334 278 H C -1.491 173.993 175.328 0.260 0.000 1.000 278 H CA -0.869 55.321 56.048 0.236 0.000 1.415 278 H CB 0.407 30.275 29.762 0.177 0.000 1.819 278 H HN 0.070 nan 8.280 nan 0.000 0.486 279 V N 4.248 124.382 119.914 0.366 0.000 2.680 279 V HA 0.737 4.854 4.120 -0.005 0.000 0.309 279 V C -1.169 175.037 176.094 0.188 0.000 1.052 279 V CA -0.244 62.178 62.300 0.204 0.000 0.908 279 V CB 1.513 33.481 31.823 0.242 0.000 1.001 279 V HN 1.235 nan 8.190 nan 0.000 0.431 280 H N 3.323 122.480 119.070 0.145 0.000 2.918 280 H HA 0.586 5.139 4.556 -0.006 0.000 0.303 280 H C -1.112 174.291 175.328 0.125 0.000 1.380 280 H CA -1.134 54.983 56.048 0.115 0.000 1.134 280 H CB 0.952 30.781 29.762 0.111 0.000 1.842 280 H HN 0.690 nan 8.280 nan 0.000 0.533 281 L N 2.504 123.915 121.223 0.313 0.000 2.462 281 L HA 0.324 4.661 4.340 -0.005 0.000 0.272 281 L C -2.378 174.702 176.870 0.350 0.000 1.166 281 L CA -1.870 53.140 54.840 0.282 0.000 0.880 281 L CB 0.006 42.206 42.059 0.235 0.000 1.142 281 L HN 0.557 nan 8.230 nan 0.000 0.473 282 P HA 0.318 nan 4.420 nan 0.000 0.269 282 P C -1.345 176.034 177.300 0.130 0.000 1.263 282 P CA 0.004 63.173 63.100 0.114 0.000 0.813 282 P CB 0.446 32.063 31.700 -0.137 0.000 0.868 283 A N 2.735 125.674 122.820 0.198 0.000 2.512 283 A HA 0.610 4.927 4.320 -0.005 0.000 0.294 283 A C 0.653 178.345 177.584 0.180 0.000 1.054 283 A CA -0.079 52.087 52.037 0.215 0.000 0.756 283 A CB 0.690 19.824 19.000 0.224 0.000 1.293 283 A HN 0.642 nan 8.150 nan 0.000 0.395 284 G N 1.195 110.135 108.800 0.233 0.000 2.143 284 G HA2 0.249 4.206 3.960 -0.005 0.000 0.248 284 G HA3 0.249 4.206 3.960 -0.005 0.000 0.248 284 G C 1.665 176.634 174.900 0.115 0.000 0.991 284 G CA 0.944 46.144 45.100 0.166 0.000 0.689 284 G HN 2.970 nan 8.290 nan 0.000 0.522 285 G N -1.179 107.701 108.800 0.134 0.000 2.222 285 G HA2 0.047 4.004 3.960 -0.005 0.000 0.234 285 G HA3 0.047 4.004 3.960 -0.005 0.000 0.234 285 G C 0.594 175.534 174.900 0.067 0.000 0.698 285 G CA 1.165 46.320 45.100 0.092 0.000 1.094 285 G HN 0.909 nan 8.290 nan 0.000 0.316 286 Q N 0.765 120.628 119.800 0.105 0.000 2.506 286 Q HA 0.097 4.434 4.340 -0.005 0.000 0.239 286 Q C 2.665 178.752 176.000 0.144 0.000 0.782 286 Q CA 0.729 56.578 55.803 0.076 0.000 0.972 286 Q CB -0.541 28.195 28.738 -0.004 0.000 1.304 286 Q HN 0.807 nan 8.270 nan 0.000 0.534 287 G N 2.820 111.785 108.800 0.276 0.000 2.766 287 G HA2 -0.383 3.574 3.960 -0.005 0.000 0.222 287 G HA3 -0.383 3.574 3.960 -0.005 0.000 0.222 287 G C 1.409 176.441 174.900 0.220 0.000 1.225 287 G CA 1.872 47.172 45.100 0.333 0.000 0.784 287 G HN 0.321 nan 8.290 nan 0.000 0.631 288 M N 0.490 120.184 119.600 0.157 0.000 2.065 288 M HA -0.138 4.338 4.480 -0.005 0.000 0.259 288 M C 2.513 178.879 176.300 0.111 0.000 1.071 288 M CA 2.266 57.645 55.300 0.132 0.000 1.109 288 M CB -0.555 32.121 32.600 0.128 0.000 1.313 288 M HN 0.294 nan 8.290 nan 0.000 0.408 289 N N 0.193 118.942 118.700 0.081 0.000 2.021 289 N HA -0.194 4.543 4.740 -0.005 0.000 0.198 289 N C 1.728 177.263 175.510 0.041 0.000 1.041 289 N CA 2.143 55.208 53.050 0.025 0.000 0.862 289 N CB -0.817 37.675 38.487 0.008 0.000 1.048 289 N HN 0.321 nan 8.380 nan 0.000 0.427 290 V N 1.446 121.399 119.914 0.066 0.000 2.407 290 V HA -0.171 3.946 4.120 -0.005 0.000 0.248 290 V C 2.396 178.580 176.094 0.151 0.000 1.055 290 V CA 1.435 63.771 62.300 0.061 0.000 1.049 290 V CB -0.557 31.251 31.823 -0.026 0.000 0.662 290 V HN 0.272 nan 8.190 nan 0.000 0.455 291 S N -0.036 115.794 115.700 0.218 0.000 2.348 291 S HA -0.176 4.291 4.470 -0.005 0.000 0.221 291 S C 2.078 176.789 174.600 0.185 0.000 1.033 291 S CA 1.507 59.859 58.200 0.254 0.000 1.010 291 S CB -0.373 62.953 63.200 0.210 0.000 0.891 291 S HN 0.356 nan 8.310 nan 0.000 0.442 292 V N 2.039 122.034 119.914 0.135 0.000 2.324 292 V HA -0.292 3.824 4.120 -0.005 0.000 0.250 292 V C 2.505 178.671 176.094 0.121 0.000 1.060 292 V CA 1.921 64.292 62.300 0.118 0.000 1.042 292 V CB -0.787 31.072 31.823 0.060 0.000 0.650 292 V HN 0.497 nan 8.190 nan 0.000 0.450 293 Q N -0.836 119.026 119.800 0.103 0.000 2.170 293 Q HA -0.209 4.128 4.340 -0.005 0.000 0.203 293 Q C 1.997 178.121 176.000 0.206 0.000 0.976 293 Q CA 1.574 57.459 55.803 0.136 0.000 0.858 293 Q CB -0.205 28.598 28.738 0.108 0.000 0.907 293 Q HN 0.652 nan 8.270 nan 0.000 0.433 294 D N -0.225 120.323 120.400 0.246 0.000 2.123 294 D HA -0.115 4.522 4.640 -0.005 0.000 0.196 294 D C 1.837 178.325 176.300 0.313 0.000 0.992 294 D CA 1.097 55.318 54.000 0.367 0.000 0.833 294 D CB -0.125 40.938 40.800 0.440 0.000 0.954 294 D HN 0.056 nan 8.370 nan 0.000 0.455 295 S N -0.196 115.628 115.700 0.205 0.000 2.383 295 S HA -0.066 4.401 4.470 -0.005 0.000 0.227 295 S C 2.209 176.901 174.600 0.153 0.000 1.026 295 S CA 0.325 58.603 58.200 0.130 0.000 0.981 295 S CB 0.092 63.372 63.200 0.133 0.000 0.818 295 S HN 0.087 nan 8.310 nan 0.000 0.472 296 V N 2.701 122.740 119.914 0.207 0.000 2.719 296 V HA -0.076 4.041 4.120 -0.005 0.000 0.252 296 V C 2.259 178.555 176.094 0.337 0.000 1.065 296 V CA 1.138 63.596 62.300 0.264 0.000 1.086 296 V CB -0.659 31.306 31.823 0.236 0.000 0.700 296 V HN 0.554 nan 8.190 nan 0.000 0.467 297 N N 0.533 119.401 118.700 0.280 0.000 2.106 297 N HA -0.147 4.590 4.740 -0.005 0.000 0.188 297 N C 1.954 177.490 175.510 0.043 0.000 1.029 297 N CA 1.766 54.972 53.050 0.261 0.000 0.848 297 N CB 0.132 38.770 38.487 0.252 0.000 1.007 297 N HN 0.480 nan 8.380 nan 0.000 0.423 298 L N 0.941 122.123 121.223 -0.069 0.000 2.034 298 L HA 0.162 4.499 4.340 -0.005 0.000 0.203 298 L C 2.315 178.973 176.870 -0.354 0.000 1.074 298 L CA 1.965 56.546 54.840 -0.432 0.000 0.748 298 L CB -1.213 40.310 42.059 -0.893 0.000 0.905 298 L HN 0.159 nan 8.230 nan 0.000 0.439 299 G N 0.874 109.587 108.800 -0.145 0.000 2.843 299 G HA2 -0.415 3.542 3.960 -0.005 0.000 0.232 299 G HA3 -0.415 3.542 3.960 -0.005 0.000 0.232 299 G C 1.368 176.271 174.900 0.005 0.000 1.186 299 G CA 1.883 46.969 45.100 -0.023 0.000 0.766 299 G HN 0.770 nan 8.290 nan 0.000 0.647 300 W N 1.307 122.619 121.300 0.021 0.000 2.358 300 W HA 0.034 4.691 4.660 -0.005 0.000 0.303 300 W C 2.179 178.708 176.519 0.015 0.000 1.208 300 W CA 1.248 58.617 57.345 0.039 0.000 1.274 300 W CB -0.944 28.558 29.460 0.071 0.000 1.138 300 W HN 0.274 nan 8.180 nan 0.000 0.515 301 K N 0.778 120.600 120.400 -0.963 0.000 1.991 301 K HA -0.223 4.094 4.320 -0.005 0.000 0.212 301 K C 2.198 178.567 176.600 -0.385 0.000 1.049 301 K CA 1.990 57.763 56.287 -0.857 0.000 0.932 301 K CB -0.842 31.078 32.500 -0.968 0.000 0.717 301 K HN 0.011 nan 8.250 nan 0.000 0.441 302 L N 1.430 122.436 121.223 -0.361 0.000 2.042 302 L HA -0.168 4.169 4.340 -0.005 0.000 0.210 302 L C 2.288 179.040 176.870 -0.196 0.000 1.076 302 L CA 1.911 56.557 54.840 -0.323 0.000 0.749 302 L CB -0.964 40.892 42.059 -0.338 0.000 0.893 302 L HN 0.212 nan 8.230 nan 0.000 0.432 303 A N -0.471 122.292 122.820 -0.095 0.000 1.892 303 A HA -0.245 4.072 4.320 -0.005 0.000 0.218 303 A C 2.482 180.080 177.584 0.024 0.000 1.188 303 A CA 2.491 54.528 52.037 -0.001 0.000 0.631 303 A CB -1.312 17.734 19.000 0.076 0.000 0.822 303 A HN 0.601 nan 8.150 nan 0.000 0.447 304 A N -0.913 121.931 122.820 0.040 0.000 1.883 304 A HA -0.030 4.287 4.320 -0.005 0.000 0.217 304 A C 2.292 179.896 177.584 0.033 0.000 1.186 304 A CA 1.956 54.041 52.037 0.079 0.000 0.624 304 A CB -1.032 18.045 19.000 0.128 0.000 0.822 304 A HN 0.438 nan 8.150 nan 0.000 0.444 305 V N -0.632 119.260 119.914 -0.037 0.000 2.307 305 V HA -0.217 3.899 4.120 -0.005 0.000 0.245 305 V C 2.578 178.684 176.094 0.021 0.000 1.045 305 V CA 1.853 64.135 62.300 -0.030 0.000 1.024 305 V CB -0.662 31.096 31.823 -0.109 0.000 0.651 305 V HN 0.360 nan 8.190 nan 0.000 0.449 306 V N 1.123 121.034 119.914 -0.005 0.000 2.317 306 V HA -0.261 3.856 4.120 -0.005 0.000 0.251 306 V C 2.348 178.491 176.094 0.081 0.000 1.065 306 V CA 2.590 64.941 62.300 0.084 0.000 1.049 306 V CB -0.618 31.240 31.823 0.058 0.000 0.651 306 V HN 0.777 nan 8.190 nan 0.000 0.450 307 S N -0.929 114.807 115.700 0.060 0.000 2.605 307 S HA 0.332 4.799 4.470 -0.005 0.000 0.217 307 S C 1.479 176.115 174.600 0.059 0.000 0.958 307 S CA 0.543 58.779 58.200 0.060 0.000 0.919 307 S CB 0.551 63.787 63.200 0.059 0.000 0.780 307 S HN 1.183 nan 8.310 nan 0.000 0.507 308 G N 1.957 110.795 108.800 0.062 0.000 2.155 308 G HA2 -0.320 3.636 3.960 -0.005 0.000 0.257 308 G HA3 -0.320 3.636 3.960 -0.005 0.000 0.257 308 G C 0.848 175.784 174.900 0.061 0.000 0.983 308 G CA 0.422 45.556 45.100 0.057 0.000 0.676 308 G HN 0.558 nan 8.290 nan 0.000 0.528 309 R N -0.064 120.482 120.500 0.077 0.000 2.200 309 R HA 0.503 4.839 4.340 -0.005 0.000 0.208 309 R C 1.304 177.678 176.300 0.123 0.000 1.033 309 R CA 1.156 57.317 56.100 0.103 0.000 1.000 309 R CB 0.275 30.654 30.300 0.132 0.000 0.906 309 R HN 0.691 nan 8.270 nan 0.000 0.462 310 A N 1.646 124.526 122.820 0.099 0.000 2.435 310 A HA 0.540 4.857 4.320 -0.005 0.000 0.304 310 A C -2.573 175.042 177.584 0.051 0.000 1.064 310 A CA -1.885 50.206 52.037 0.090 0.000 0.727 310 A CB 1.121 20.172 19.000 0.084 0.000 1.284 310 A HN -0.129 nan 8.150 nan 0.000 0.415 311 P HA 0.274 nan 4.420 nan 0.000 0.275 311 P C 0.816 178.120 177.300 0.006 0.000 1.227 311 P CA 0.287 63.400 63.100 0.022 0.000 0.781 311 P CB 1.347 33.055 31.700 0.014 0.000 0.906 312 A N 3.707 126.537 122.820 0.017 0.000 2.093 312 A HA -0.166 4.151 4.320 -0.005 0.000 0.222 312 A C 2.308 179.889 177.584 -0.004 0.000 1.162 312 A CA 2.111 54.159 52.037 0.017 0.000 0.655 312 A CB -1.742 17.288 19.000 0.051 0.000 0.805 312 A HN 0.675 nan 8.150 nan 0.000 0.461 313 G N -0.190 108.601 108.800 -0.015 0.000 2.475 313 G HA2 -0.215 3.742 3.960 -0.005 0.000 0.220 313 G HA3 -0.215 3.742 3.960 -0.005 0.000 0.220 313 G C 1.403 176.268 174.900 -0.058 0.000 1.125 313 G CA 1.203 46.282 45.100 -0.035 0.000 0.755 313 G HN 0.580 nan 8.290 nan 0.000 0.565 314 L N -0.144 121.038 121.223 -0.068 0.000 2.083 314 L HA 0.081 4.417 4.340 -0.005 0.000 0.209 314 L C 2.436 179.257 176.870 -0.081 0.000 1.083 314 L CA 1.325 56.116 54.840 -0.082 0.000 0.752 314 L CB -0.350 41.664 42.059 -0.074 0.000 0.899 314 L HN 0.180 nan 8.230 nan 0.000 0.433 315 L N -0.599 120.578 121.223 -0.076 0.000 2.201 315 L HA -0.144 4.193 4.340 -0.005 0.000 0.212 315 L C 1.942 178.834 176.870 0.036 0.000 1.105 315 L CA 1.522 56.322 54.840 -0.067 0.000 0.775 315 L CB -0.869 41.136 42.059 -0.089 0.000 0.913 315 L HN 0.309 nan 8.230 nan 0.000 0.440 316 D N -1.026 119.397 120.400 0.037 0.000 2.144 316 D HA -0.188 4.449 4.640 -0.005 0.000 0.199 316 D C 2.166 178.520 176.300 0.090 0.000 0.984 316 D CA 1.767 55.812 54.000 0.074 0.000 0.834 316 D CB -0.357 40.465 40.800 0.037 0.000 0.955 316 D HN 0.506 nan 8.370 nan 0.000 0.465 317 T N -1.396 113.189 114.554 0.052 0.000 2.897 317 T HA -0.274 4.072 4.350 -0.005 0.000 0.271 317 T C 2.002 176.703 174.700 0.002 0.000 1.084 317 T CA 0.926 63.055 62.100 0.049 0.000 1.123 317 T CB -0.666 68.293 68.868 0.151 0.000 0.865 317 T HN 0.169 nan 8.240 nan 0.000 0.496 318 Y N 1.794 122.051 120.300 -0.071 0.000 2.097 318 Y HA -0.173 4.374 4.550 -0.005 0.000 0.282 318 Y C 2.500 178.375 175.900 -0.041 0.000 1.152 318 Y CA 1.840 59.894 58.100 -0.076 0.000 1.136 318 Y CB -1.142 37.293 38.460 -0.043 0.000 0.975 318 Y HN 0.487 nan 8.280 nan 0.000 0.498 319 H N -0.114 118.818 119.070 -0.230 0.000 2.267 319 H HA -0.170 4.383 4.556 -0.006 0.000 0.297 319 H C 2.075 177.213 175.328 -0.316 0.000 1.080 319 H CA 2.619 58.481 56.048 -0.310 0.000 1.278 319 H CB -0.295 29.451 29.762 -0.027 0.000 1.365 319 H HN 0.486 nan 8.280 nan 0.000 0.489 320 E N -0.151 119.978 120.200 -0.117 0.000 2.160 320 E HA -0.181 4.166 4.350 -0.005 0.000 0.195 320 E C 2.116 178.589 176.600 -0.211 0.000 0.991 320 E CA 1.498 57.821 56.400 -0.130 0.000 0.810 320 E CB 0.032 29.734 29.700 0.004 0.000 0.742 320 E HN 0.671 nan 8.360 nan 0.000 0.466 321 E N -0.443 119.593 120.200 -0.273 0.000 2.230 321 E HA -0.005 4.342 4.350 -0.005 0.000 0.192 321 E C 1.812 178.262 176.600 -0.250 0.000 0.987 321 E CA 0.303 56.530 56.400 -0.289 0.000 0.841 321 E CB 0.363 29.668 29.700 -0.658 0.000 0.783 321 E HN 0.034 nan 8.360 nan 0.000 0.481 322 R N -0.510 119.696 120.500 -0.490 0.000 2.221 322 R HA 0.066 4.403 4.340 -0.005 0.000 0.195 322 R C 2.073 177.947 176.300 -0.710 0.000 0.956 322 R CA 0.335 56.114 56.100 -0.535 0.000 1.064 322 R CB -0.586 29.333 30.300 -0.635 0.000 1.049 322 R HN 0.245 nan 8.270 nan 0.000 0.534 323 H N 2.206 120.596 119.070 -1.134 0.000 2.289 323 H HA -0.053 4.500 4.556 -0.006 0.000 0.296 323 H C -0.960 174.162 175.328 -0.343 0.000 1.091 323 H CA 1.850 57.397 56.048 -0.836 0.000 1.274 323 H CB -0.712 28.544 29.762 -0.844 0.000 1.364 323 H HN -0.041 nan 8.280 nan 0.000 0.490 324 P HA -0.167 nan 4.420 nan 0.000 0.216 324 P C 2.129 179.379 177.300 -0.084 0.000 1.157 324 P CA 1.564 64.637 63.100 -0.043 0.000 0.880 324 P CB -0.084 31.591 31.700 -0.042 0.000 0.791 325 V N -0.261 119.583 119.914 -0.117 0.000 2.295 325 V HA -0.185 3.932 4.120 -0.005 0.000 0.246 325 V C 2.605 178.609 176.094 -0.149 0.000 1.049 325 V CA 2.538 64.774 62.300 -0.106 0.000 1.024 325 V CB -1.924 29.856 31.823 -0.072 0.000 0.648 325 V HN 0.194 nan 8.190 nan 0.000 0.447 326 G N -0.452 108.235 108.800 -0.188 0.000 2.432 326 G HA2 -0.297 3.659 3.960 -0.005 0.000 0.219 326 G HA3 -0.297 3.659 3.960 -0.005 0.000 0.219 326 G C 1.705 176.500 174.900 -0.175 0.000 1.135 326 G CA 0.938 45.896 45.100 -0.237 0.000 0.767 326 G HN 0.460 nan 8.290 nan 0.000 0.550 327 R N 0.145 120.550 120.500 -0.160 0.000 2.073 327 R HA 0.032 4.368 4.340 -0.005 0.000 0.234 327 R C 2.567 178.839 176.300 -0.047 0.000 1.134 327 R CA 1.155 57.212 56.100 -0.071 0.000 0.952 327 R CB -0.318 29.988 30.300 0.011 0.000 0.850 327 R HN 0.238 nan 8.270 nan 0.000 0.433 328 R N 0.429 120.895 120.500 -0.057 0.000 2.148 328 R HA -0.124 4.212 4.340 -0.005 0.000 0.227 328 R C 2.302 178.563 176.300 -0.066 0.000 1.103 328 R CA 1.065 57.139 56.100 -0.043 0.000 0.983 328 R CB -0.255 30.018 30.300 -0.045 0.000 0.874 328 R HN 0.248 nan 8.270 nan 0.000 0.451 329 L N 1.007 122.155 121.223 -0.125 0.000 2.017 329 L HA -0.170 4.167 4.340 -0.005 0.000 0.208 329 L C 1.872 178.625 176.870 -0.196 0.000 1.073 329 L CA 1.720 56.443 54.840 -0.195 0.000 0.745 329 L CB -0.409 41.468 42.059 -0.303 0.000 0.894 329 L HN 0.143 nan 8.230 nan 0.000 0.432 330 L N -1.139 120.016 121.223 -0.114 0.000 2.042 330 L HA -0.252 4.084 4.340 -0.005 0.000 0.210 330 L C 2.685 179.547 176.870 -0.013 0.000 1.076 330 L CA 1.961 56.778 54.840 -0.039 0.000 0.749 330 L CB -0.635 41.439 42.059 0.025 0.000 0.893 330 L HN 0.485 nan 8.230 nan 0.000 0.432 331 M N 0.191 119.790 119.600 -0.002 0.000 2.077 331 M HA -0.221 4.256 4.480 -0.005 0.000 0.261 331 M C 2.224 178.558 176.300 0.057 0.000 1.070 331 M CA 1.977 57.297 55.300 0.034 0.000 1.125 331 M CB -0.459 32.164 32.600 0.038 0.000 1.339 331 M HN 0.280 nan 8.290 nan 0.000 0.409 332 N N -0.092 118.638 118.700 0.051 0.000 2.060 332 N HA -0.213 4.524 4.740 -0.005 0.000 0.195 332 N C 1.604 177.152 175.510 0.063 0.000 1.028 332 N CA 2.570 55.685 53.050 0.109 0.000 0.861 332 N CB -0.731 37.800 38.487 0.074 0.000 1.029 332 N HN 0.434 nan 8.380 nan 0.000 0.428 333 T N -0.832 113.712 114.554 -0.017 0.000 2.896 333 T HA -0.061 4.286 4.350 -0.005 0.000 0.263 333 T C 1.694 176.416 174.700 0.038 0.000 1.050 333 T CA 1.345 63.431 62.100 -0.024 0.000 1.140 333 T CB -0.198 68.575 68.868 -0.159 0.000 0.877 333 T HN 0.230 nan 8.240 nan 0.000 0.457 334 Q N 0.941 120.771 119.800 0.049 0.000 2.119 334 Q HA 0.209 4.546 4.340 -0.005 0.000 0.201 334 Q C 2.224 178.263 176.000 0.065 0.000 0.972 334 Q CA 1.831 57.678 55.803 0.073 0.000 0.847 334 Q CB -0.859 27.921 28.738 0.071 0.000 0.903 334 Q HN 0.558 nan 8.270 nan 0.000 0.433 335 A N 0.306 123.169 122.820 0.070 0.000 1.859 335 A HA -0.313 4.004 4.320 -0.005 0.000 0.217 335 A C 2.109 179.694 177.584 0.001 0.000 1.198 335 A CA 1.950 54.038 52.037 0.086 0.000 0.629 335 A CB -0.980 18.135 19.000 0.191 0.000 0.830 335 A HN 0.564 nan 8.150 nan 0.000 0.446 336 Q N -1.019 118.707 119.800 -0.123 0.000 2.152 336 Q HA -0.144 4.193 4.340 -0.005 0.000 0.206 336 Q C 2.002 177.961 176.000 -0.068 0.000 0.985 336 Q CA 1.774 57.372 55.803 -0.341 0.000 0.863 336 Q CB -0.495 28.005 28.738 -0.396 0.000 0.904 336 Q HN 0.665 nan 8.270 nan 0.000 0.422 337 G N -0.039 108.798 108.800 0.063 0.000 2.421 337 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.217 337 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.217 337 G C 1.260 176.249 174.900 0.148 0.000 1.143 337 G CA 0.749 45.951 45.100 0.170 0.000 0.784 337 G HN 0.286 nan 8.290 nan 0.000 0.541 338 M N 0.292 119.947 119.600 0.091 0.000 2.175 338 M HA 0.200 4.677 4.480 -0.005 0.000 0.264 338 M C 2.308 178.654 176.300 0.078 0.000 1.063 338 M CA 1.090 56.435 55.300 0.075 0.000 1.119 338 M CB -0.409 32.228 32.600 0.061 0.000 1.377 338 M HN 0.169 nan 8.290 nan 0.000 0.415 339 L N -1.799 119.460 121.223 0.060 0.000 1.994 339 L HA -0.192 4.145 4.340 -0.005 0.000 0.208 339 L C 2.236 179.174 176.870 0.113 0.000 1.071 339 L CA 0.996 55.864 54.840 0.047 0.000 0.745 339 L CB -0.904 41.142 42.059 -0.021 0.000 0.892 339 L HN 0.184 nan 8.230 nan 0.000 0.431 340 F N 0.216 120.146 119.950 -0.033 0.000 2.202 340 F HA -0.188 4.336 4.527 -0.005 0.000 0.301 340 F C 2.039 177.834 175.800 -0.009 0.000 1.082 340 F CA 1.459 59.441 58.000 -0.030 0.000 1.313 340 F CB -0.206 38.778 39.000 -0.028 0.000 1.024 340 F HN 0.029 nan 8.300 nan 0.000 0.495 341 L N -1.718 119.622 121.223 0.194 0.000 2.693 341 L HA 0.341 4.678 4.340 -0.005 0.000 0.235 341 L C 0.719 177.612 176.870 0.039 0.000 1.127 341 L CA 0.238 55.120 54.840 0.070 0.000 0.914 341 L CB -0.043 42.051 42.059 0.059 0.000 1.193 341 L HN -0.193 nan 8.230 nan 0.000 0.502 342 S N -0.719 115.014 115.700 0.054 0.000 2.719 342 S HA 0.711 5.178 4.470 -0.005 0.000 0.285 342 S C 0.701 175.311 174.600 0.017 0.000 1.137 342 S CA -0.330 57.887 58.200 0.028 0.000 1.012 342 S CB 0.928 64.147 63.200 0.032 0.000 1.134 342 S HN 0.402 nan 8.310 nan 0.000 0.544 343 G N 0.258 109.062 108.800 0.006 0.000 2.481 343 G HA2 0.073 4.030 3.960 -0.005 0.000 0.251 343 G HA3 0.073 4.030 3.960 -0.005 0.000 0.251 343 G C -0.194 174.708 174.900 0.004 0.000 1.492 343 G CA -0.167 44.931 45.100 -0.002 0.000 1.060 343 G HN 0.631 nan 8.290 nan 0.000 0.553 344 D N -0.782 119.616 120.400 -0.002 0.000 2.363 344 D HA 0.001 4.638 4.640 -0.005 0.000 0.226 344 D C 1.812 178.114 176.300 0.003 0.000 1.020 344 D CA 0.318 54.319 54.000 0.001 0.000 0.892 344 D CB 0.360 41.158 40.800 -0.004 0.000 0.900 344 D HN 0.575 nan 8.370 nan 0.000 0.531 345 E N -0.398 119.805 120.200 0.004 0.000 2.216 345 E HA -0.059 4.288 4.350 -0.005 0.000 0.192 345 E C 1.369 177.976 176.600 0.011 0.000 0.988 345 E CA 0.308 56.712 56.400 0.005 0.000 0.834 345 E CB 0.189 29.891 29.700 0.003 0.000 0.772 345 E HN 0.029 nan 8.360 nan 0.000 0.479 346 M N 0.412 120.022 119.600 0.017 0.000 2.495 346 M HA 0.033 4.510 4.480 -0.005 0.000 0.237 346 M C 1.424 177.737 176.300 0.022 0.000 1.131 346 M CA 0.462 55.776 55.300 0.024 0.000 1.032 346 M CB 0.492 33.112 32.600 0.033 0.000 1.513 346 M HN -0.096 nan 8.290 nan 0.000 0.488 347 Q N 0.752 120.561 119.800 0.016 0.000 2.049 347 Q HA 0.018 4.355 4.340 -0.005 0.000 0.198 347 Q C -0.991 175.015 176.000 0.011 0.000 0.971 347 Q CA 1.980 57.791 55.803 0.013 0.000 0.833 347 Q CB -1.357 27.386 28.738 0.009 0.000 0.896 347 Q HN 0.241 nan 8.270 nan 0.000 0.434 348 P HA -0.175 nan 4.420 nan 0.000 0.216 348 P C 0.990 178.295 177.300 0.009 0.000 1.154 348 P CA 1.019 64.123 63.100 0.006 0.000 0.865 348 P CB -0.041 31.663 31.700 0.006 0.000 0.789 349 L N -0.402 120.830 121.223 0.016 0.000 2.395 349 L HA -0.037 4.300 4.340 -0.005 0.000 0.218 349 L C 2.125 179.012 176.870 0.028 0.000 1.130 349 L CA 1.481 56.334 54.840 0.022 0.000 0.826 349 L CB -0.780 41.296 42.059 0.029 0.000 0.941 349 L HN -0.063 nan 8.230 nan 0.000 0.451 350 R N -2.527 117.989 120.500 0.025 0.000 2.254 350 R HA 0.076 4.412 4.340 -0.005 0.000 0.195 350 R C 1.115 177.423 176.300 0.014 0.000 0.957 350 R CA 0.601 56.718 56.100 0.028 0.000 1.024 350 R CB -0.426 29.889 30.300 0.025 0.000 0.952 350 R HN 0.150 nan 8.270 nan 0.000 0.484 351 D N 1.577 121.981 120.400 0.006 0.000 2.144 351 D HA -0.124 4.512 4.640 -0.005 0.000 0.200 351 D C 2.024 178.316 176.300 -0.014 0.000 0.978 351 D CA 1.381 55.378 54.000 -0.005 0.000 0.833 351 D CB 0.118 40.915 40.800 -0.006 0.000 0.961 351 D HN 0.187 nan 8.370 nan 0.000 0.470 352 V N -0.556 119.352 119.914 -0.009 0.000 2.488 352 V HA -0.099 4.017 4.120 -0.005 0.000 0.246 352 V C 2.177 178.256 176.094 -0.026 0.000 1.046 352 V CA 0.890 63.178 62.300 -0.020 0.000 1.053 352 V CB -0.527 31.289 31.823 -0.011 0.000 0.679 352 V HN 0.035 nan 8.190 nan 0.000 0.458 353 L N 1.125 122.347 121.223 -0.002 0.000 2.042 353 L HA -0.133 4.204 4.340 -0.005 0.000 0.210 353 L C 2.801 179.662 176.870 -0.015 0.000 1.076 353 L CA 2.526 57.370 54.840 0.006 0.000 0.749 353 L CB -0.674 41.422 42.059 0.062 0.000 0.893 353 L HN 0.430 nan 8.230 nan 0.000 0.432 354 S N -1.042 114.650 115.700 -0.014 0.000 2.399 354 S HA -0.186 4.281 4.470 -0.005 0.000 0.231 354 S C 1.825 176.381 174.600 -0.075 0.000 1.022 354 S CA 1.216 59.399 58.200 -0.029 0.000 0.983 354 S CB -0.237 62.950 63.200 -0.021 0.000 0.803 354 S HN 0.503 nan 8.310 nan 0.000 0.480 355 E N 0.712 120.856 120.200 -0.092 0.000 2.072 355 E HA -0.048 4.299 4.350 -0.005 0.000 0.190 355 E C 2.008 178.449 176.600 -0.265 0.000 0.982 355 E CA 0.834 57.141 56.400 -0.156 0.000 0.803 355 E CB -0.195 29.431 29.700 -0.122 0.000 0.755 355 E HN 0.431 nan 8.360 nan 0.000 0.453 356 L N 0.672 121.779 121.223 -0.193 0.000 2.072 356 L HA -0.128 4.208 4.340 -0.005 0.000 0.205 356 L C 2.445 179.207 176.870 -0.181 0.000 1.079 356 L CA 0.688 55.405 54.840 -0.206 0.000 0.752 356 L CB -0.330 41.683 42.059 -0.077 0.000 0.906 356 L HN 0.117 nan 8.230 nan 0.000 0.436 357 I N -0.218 120.285 120.570 -0.112 0.000 2.300 357 I HA -0.347 3.820 4.170 -0.005 0.000 0.252 357 I C 2.681 178.756 176.117 -0.070 0.000 1.119 357 I CA 1.242 62.504 61.300 -0.063 0.000 1.384 357 I CB -0.327 37.661 38.000 -0.020 0.000 1.062 357 I HN 0.226 nan 8.210 nan 0.000 0.426 358 R N -0.465 119.945 120.500 -0.150 0.000 2.200 358 R HA -0.129 4.208 4.340 -0.005 0.000 0.234 358 R C 0.719 176.978 176.300 -0.069 0.000 1.127 358 R CA 0.802 56.816 56.100 -0.143 0.000 0.989 358 R CB -0.208 29.960 30.300 -0.219 0.000 0.869 358 R HN 0.352 nan 8.270 nan 0.000 0.459 359 Y N -0.369 119.916 120.300 -0.024 0.000 2.188 359 Y HA -0.116 4.430 4.550 -0.005 0.000 0.360 359 Y C 1.463 177.345 175.900 -0.029 0.000 1.324 359 Y CA -0.716 57.366 58.100 -0.029 0.000 1.726 359 Y CB 0.481 38.918 38.460 -0.039 0.000 1.536 359 Y HN -0.077 nan 8.280 nan 0.000 0.628 360 D N -0.416 120.079 120.400 0.158 0.000 2.269 360 D HA -0.041 4.596 4.640 -0.005 0.000 0.220 360 D C 1.675 177.994 176.300 0.031 0.000 0.962 360 D CA 0.854 54.889 54.000 0.059 0.000 0.884 360 D CB -0.087 40.727 40.800 0.023 0.000 1.023 360 D HN 0.551 nan 8.370 nan 0.000 0.484 361 E N 0.455 120.666 120.200 0.018 0.000 2.033 361 E HA -0.161 4.186 4.350 -0.005 0.000 0.199 361 E C 2.200 178.810 176.600 0.017 0.000 1.011 361 E CA 1.192 57.590 56.400 -0.003 0.000 0.815 361 E CB -0.040 29.633 29.700 -0.045 0.000 0.755 361 E HN 0.018 nan 8.360 nan 0.000 0.451 362 V N 0.657 120.593 119.914 0.037 0.000 2.255 362 V HA -0.291 3.826 4.120 -0.005 0.000 0.247 362 V C 2.400 178.483 176.094 -0.019 0.000 1.051 362 V CA 1.998 64.296 62.300 -0.002 0.000 1.018 362 V CB -0.625 31.210 31.823 0.020 0.000 0.641 362 V HN 0.235 nan 8.190 nan 0.000 0.445 363 S N -1.089 114.607 115.700 -0.005 0.000 2.370 363 S HA -0.217 4.250 4.470 -0.005 0.000 0.226 363 S C 2.171 176.715 174.600 -0.093 0.000 1.033 363 S CA 1.673 59.853 58.200 -0.033 0.000 1.011 363 S CB -0.245 62.956 63.200 0.002 0.000 0.852 363 S HN 0.503 nan 8.310 nan 0.000 0.457 364 R N -0.534 119.923 120.500 -0.072 0.000 2.080 364 R HA -0.145 4.192 4.340 -0.005 0.000 0.236 364 R C 2.306 178.513 176.300 -0.155 0.000 1.137 364 R CA 1.956 57.984 56.100 -0.120 0.000 0.943 364 R CB -0.706 29.550 30.300 -0.073 0.000 0.846 364 R HN 0.572 nan 8.270 nan 0.000 0.431 365 H N 0.510 119.474 119.070 -0.178 0.000 2.319 365 H HA -0.132 4.420 4.556 -0.006 0.000 0.297 365 H C 1.953 177.139 175.328 -0.237 0.000 1.097 365 H CA 2.103 58.041 56.048 -0.184 0.000 1.285 365 H CB -0.087 29.582 29.762 -0.155 0.000 1.368 365 H HN 0.069 nan 8.280 nan 0.000 0.495 366 L N -0.544 120.602 121.223 -0.129 0.000 2.156 366 L HA -0.035 4.302 4.340 -0.005 0.000 0.208 366 L C 2.851 179.528 176.870 -0.322 0.000 1.095 366 L CA 0.790 55.486 54.840 -0.240 0.000 0.770 366 L CB -0.444 41.414 42.059 -0.334 0.000 0.914 366 L HN 0.386 nan 8.230 nan 0.000 0.439 367 A N 0.461 122.938 122.820 -0.571 0.000 1.930 367 A HA -0.072 4.245 4.320 -0.005 0.000 0.217 367 A C 2.424 179.567 177.584 -0.734 0.000 1.175 367 A CA 1.556 52.800 52.037 -1.321 0.000 0.627 367 A CB -1.223 16.975 19.000 -1.336 0.000 0.815 367 A HN 0.408 nan 8.150 nan 0.000 0.443 368 G N -0.468 108.066 108.800 -0.443 0.000 2.480 368 G HA2 -0.312 3.645 3.960 -0.005 0.000 0.216 368 G HA3 -0.312 3.645 3.960 -0.005 0.000 0.216 368 G C 1.682 176.433 174.900 -0.249 0.000 1.200 368 G CA 1.341 46.251 45.100 -0.317 0.000 0.782 368 G HN 0.469 nan 8.290 nan 0.000 0.554 369 M N 0.061 119.511 119.600 -0.250 0.000 2.065 369 M HA -0.108 4.369 4.480 -0.005 0.000 0.259 369 M C 2.620 178.901 176.300 -0.031 0.000 1.069 369 M CA 1.568 56.784 55.300 -0.141 0.000 1.110 369 M CB -0.178 32.359 32.600 -0.104 0.000 1.328 369 M HN 0.120 nan 8.290 nan 0.000 0.405 370 V N 0.324 120.264 119.914 0.044 0.000 2.343 370 V HA -0.241 3.876 4.120 -0.005 0.000 0.247 370 V C 2.467 178.638 176.094 0.127 0.000 1.051 370 V CA 2.122 64.527 62.300 0.176 0.000 1.036 370 V CB -0.923 31.168 31.823 0.447 0.000 0.654 370 V HN 0.740 nan 8.190 nan 0.000 0.451 371 S N -0.063 115.699 115.700 0.103 0.000 2.481 371 S HA 0.123 4.589 4.470 -0.005 0.000 0.231 371 S C 1.753 176.334 174.600 -0.033 0.000 0.996 371 S CA 0.910 59.144 58.200 0.057 0.000 0.942 371 S CB 0.158 63.373 63.200 0.025 0.000 0.768 371 S HN 1.237 nan 8.310 nan 0.000 0.520 372 G N 1.070 109.841 108.800 -0.049 0.000 2.159 372 G HA2 -0.224 3.733 3.960 -0.005 0.000 0.256 372 G HA3 -0.224 3.733 3.960 -0.005 0.000 0.256 372 G C 0.481 175.339 174.900 -0.070 0.000 0.977 372 G CA 0.433 45.500 45.100 -0.056 0.000 0.652 372 G HN 0.533 nan 8.290 nan 0.000 0.531 373 L N 0.826 121.987 121.223 -0.103 0.000 2.554 373 L HA 0.144 4.481 4.340 -0.005 0.000 0.226 373 L C 2.019 178.813 176.870 -0.126 0.000 1.137 373 L CA 1.134 55.904 54.840 -0.116 0.000 0.863 373 L CB -0.142 41.835 42.059 -0.136 0.000 0.985 373 L HN 0.399 nan 8.230 nan 0.000 0.451 374 D N -0.114 120.198 120.400 -0.146 0.000 2.339 374 D HA 0.002 4.639 4.640 -0.005 0.000 0.217 374 D C 0.751 176.960 176.300 -0.152 0.000 1.050 374 D CA -0.080 53.820 54.000 -0.167 0.000 0.856 374 D CB -0.171 40.491 40.800 -0.230 0.000 0.922 374 D HN 0.175 nan 8.370 nan 0.000 0.518 375 I N 1.393 121.881 120.570 -0.137 0.000 2.581 375 I HA 0.001 4.167 4.170 -0.005 0.000 0.285 375 I C 0.770 176.738 176.117 -0.248 0.000 1.129 375 I CA 0.172 61.343 61.300 -0.215 0.000 1.397 375 I CB 0.231 38.084 38.000 -0.244 0.000 1.399 375 I HN -0.125 nan 8.210 nan 0.000 0.537 376 R N 7.687 128.023 120.500 -0.273 0.000 2.409 376 R HA 0.383 4.719 4.340 -0.005 0.000 0.313 376 R C -1.475 174.699 176.300 -0.210 0.000 0.953 376 R CA -0.587 55.390 56.100 -0.204 0.000 0.849 376 R CB 0.987 31.237 30.300 -0.084 0.000 1.171 376 R HN 0.436 nan 8.270 nan 0.000 0.458 377 Y N 1.494 121.782 120.300 -0.020 0.000 2.335 377 Y HA 0.142 4.688 4.550 -0.006 0.000 0.323 377 Y C 0.537 176.458 175.900 0.034 0.000 1.224 377 Y CA -0.797 57.283 58.100 -0.033 0.000 1.241 377 Y CB 1.011 39.414 38.460 -0.094 0.000 1.235 377 Y HN 0.548 nan 8.280 nan 0.000 0.492 378 E N 1.323 121.665 120.200 0.236 0.000 2.406 378 E HA 0.102 4.449 4.350 -0.005 0.000 0.258 378 E C 0.103 176.868 176.600 0.274 0.000 1.043 378 E CA 0.119 56.635 56.400 0.193 0.000 0.929 378 E CB 0.468 30.257 29.700 0.149 0.000 0.969 378 E HN 0.548 nan 8.360 nan 0.000 0.462 379 V N 0.816 120.889 119.914 0.265 0.000 3.332 379 V HA 0.391 4.508 4.120 -0.005 0.000 0.263 379 V C -0.040 176.230 176.094 0.295 0.000 1.562 379 V CA 0.210 62.738 62.300 0.380 0.000 1.040 379 V CB 0.729 32.778 31.823 0.376 0.000 0.857 379 V HN 0.611 nan 8.190 nan 0.000 0.428 380 D N 0.072 120.591 120.400 0.199 0.000 2.602 380 D HA 0.204 4.841 4.640 -0.005 0.000 0.215 380 D C 0.158 176.524 176.300 0.109 0.000 1.148 380 D CA 0.406 54.501 54.000 0.158 0.000 0.764 380 D CB 1.661 42.571 40.800 0.183 0.000 2.364 380 D HN 0.258 nan 8.370 nan 0.000 0.484 381 G N 1.729 110.581 108.800 0.086 0.000 3.397 381 G HA2 0.455 4.412 3.960 -0.005 0.000 0.248 381 G HA3 0.455 4.412 3.960 -0.005 0.000 0.248 381 G C 0.520 175.450 174.900 0.050 0.000 1.284 381 G CA 0.316 45.453 45.100 0.062 0.000 1.570 381 G HN 0.382 nan 8.290 nan 0.000 0.587 382 G N -1.080 107.752 108.800 0.052 0.000 2.471 382 G HA2 0.351 4.308 3.960 -0.005 0.000 0.332 382 G HA3 0.351 4.308 3.960 -0.005 0.000 0.332 382 G C 0.444 175.365 174.900 0.034 0.000 1.176 382 G CA -0.313 44.810 45.100 0.037 0.000 0.949 382 G HN 0.077 nan 8.290 nan 0.000 0.488 383 D N -0.605 119.811 120.400 0.028 0.000 2.123 383 D HA -0.148 4.488 4.640 -0.005 0.000 0.196 383 D C 0.448 176.762 176.300 0.023 0.000 0.992 383 D CA 0.758 54.771 54.000 0.020 0.000 0.833 383 D CB -0.102 40.708 40.800 0.017 0.000 0.954 383 D HN 0.416 nan 8.370 nan 0.000 0.455 384 H N 0.149 119.187 119.070 -0.053 0.000 3.034 384 H HA 0.019 4.572 4.556 -0.005 0.000 0.324 384 H C -1.515 173.783 175.328 -0.049 0.000 1.015 384 H CA -0.729 55.282 56.048 -0.063 0.000 1.429 384 H CB 1.416 31.121 29.762 -0.095 0.000 1.429 384 H HN -0.019 nan 8.280 nan 0.000 0.585 385 P HA -0.152 nan 4.420 nan 0.000 0.217 385 P C 1.356 178.585 177.300 -0.118 0.000 1.150 385 P CA 0.668 63.624 63.100 -0.240 0.000 0.832 385 P CB 0.264 31.781 31.700 -0.305 0.000 0.787 386 L N -1.352 119.842 121.223 -0.048 0.000 2.313 386 L HA 0.066 4.403 4.340 -0.005 0.000 0.214 386 L C 0.864 177.789 176.870 0.091 0.000 1.119 386 L CA 0.584 55.466 54.840 0.070 0.000 0.809 386 L CB -0.931 41.224 42.059 0.161 0.000 0.933 386 L HN -0.131 nan 8.230 nan 0.000 0.449 387 L N 0.679 121.981 121.223 0.130 0.000 2.737 387 L HA 0.006 4.343 4.340 -0.005 0.000 0.279 387 L C 1.451 178.373 176.870 0.088 0.000 1.200 387 L CA 0.917 55.814 54.840 0.095 0.000 0.952 387 L CB -0.546 41.567 42.059 0.089 0.000 1.240 387 L HN 0.565 nan 8.230 nan 0.000 0.486 388 G N 2.731 111.599 108.800 0.114 0.000 2.176 388 G HA2 -0.274 3.683 3.960 -0.005 0.000 0.253 388 G HA3 -0.274 3.683 3.960 -0.005 0.000 0.253 388 G C 0.291 175.281 174.900 0.150 0.000 0.979 388 G CA 0.188 45.378 45.100 0.149 0.000 0.641 388 G HN 0.476 nan 8.290 nan 0.000 0.530 389 M N 0.064 119.728 119.600 0.106 0.000 2.527 389 M HA 0.494 4.971 4.480 -0.005 0.000 0.283 389 M C 1.109 177.389 176.300 -0.033 0.000 1.188 389 M CA -0.957 54.386 55.300 0.071 0.000 0.941 389 M CB 0.739 33.322 32.600 -0.029 0.000 1.498 389 M HN 0.230 nan 8.290 nan 0.000 0.510 390 R N 1.726 122.017 120.500 -0.350 0.000 2.594 390 R HA 0.206 4.542 4.340 -0.005 0.000 0.272 390 R C -1.052 175.052 176.300 -0.328 0.000 1.074 390 R CA -0.160 55.507 56.100 -0.723 0.000 1.105 390 R CB 0.520 30.389 30.300 -0.719 0.000 1.008 390 R HN 0.673 nan 8.270 nan 0.000 0.472 391 M N 6.064 125.492 119.600 -0.286 0.000 2.105 391 M HA 0.321 4.798 4.480 -0.005 0.000 0.350 391 M C -2.151 174.083 176.300 -0.109 0.000 1.308 391 M CA -2.184 53.029 55.300 -0.145 0.000 1.108 391 M CB 0.869 33.404 32.600 -0.107 0.000 1.622 391 M HN 0.451 nan 8.290 nan 0.000 0.468 392 P HA 0.081 nan 4.420 nan 0.000 0.275 392 P C -1.124 176.186 177.300 0.017 0.000 1.228 392 P CA -0.029 63.057 63.100 -0.024 0.000 0.786 392 P CB 0.253 31.942 31.700 -0.019 0.000 0.927 393 H N 1.786 120.840 119.070 -0.027 0.000 3.046 393 H HA 0.164 4.717 4.556 -0.005 0.000 0.303 393 H C -0.261 175.066 175.328 -0.000 0.000 1.002 393 H CA 0.780 56.823 56.048 -0.008 0.000 1.460 393 H CB 0.268 30.035 29.762 0.008 0.000 1.493 393 H HN 0.257 nan 8.280 nan 0.000 0.559 394 Q N 3.759 123.317 119.800 -0.403 0.000 2.271 394 Q HA 0.250 4.587 4.340 -0.005 0.000 0.268 394 Q C -1.234 174.569 176.000 -0.330 0.000 1.021 394 Q CA -0.791 54.853 55.803 -0.264 0.000 0.802 394 Q CB 1.302 29.974 28.738 -0.109 0.000 1.282 394 Q HN 0.811 nan 8.270 nan 0.000 0.431 395 E N 2.557 122.623 120.200 -0.224 0.000 2.383 395 E HA 0.461 4.808 4.350 -0.005 0.000 0.264 395 E C -0.888 175.681 176.600 -0.052 0.000 1.050 395 E CA 0.017 56.327 56.400 -0.150 0.000 0.896 395 E CB 0.643 30.298 29.700 -0.076 0.000 0.982 395 E HN 0.565 nan 8.360 nan 0.000 0.424 396 L N 2.009 123.193 121.223 -0.065 0.000 2.371 396 L HA 0.485 4.822 4.340 -0.005 0.000 0.262 396 L C -1.055 175.809 176.870 -0.011 0.000 1.006 396 L CA -1.244 53.583 54.840 -0.021 0.000 0.818 396 L CB 1.917 43.951 42.059 -0.043 0.000 1.354 396 L HN 0.228 nan 8.230 nan 0.000 0.415 397 V N 1.780 121.708 119.914 0.023 0.000 2.304 397 V HA 0.402 4.519 4.120 -0.005 0.000 0.269 397 V C 0.176 176.275 176.094 0.007 0.000 1.036 397 V CA -0.424 61.892 62.300 0.027 0.000 0.840 397 V CB 0.861 32.721 31.823 0.061 0.000 1.036 397 V HN 0.618 nan 8.190 nan 0.000 0.466 398 R N 3.343 123.843 120.500 0.001 0.000 2.546 398 R HA 0.674 5.011 4.340 -0.005 0.000 0.266 398 R C 1.430 177.736 176.300 0.008 0.000 1.086 398 R CA 0.574 56.676 56.100 0.003 0.000 1.160 398 R CB 0.940 31.241 30.300 0.002 0.000 1.138 398 R HN 0.628 nan 8.270 nan 0.000 0.567 399 A N 1.154 123.980 122.820 0.011 0.000 1.859 399 A HA -0.193 4.124 4.320 -0.005 0.000 0.218 399 A C 0.428 178.008 177.584 -0.005 0.000 1.242 399 A CA 1.601 53.638 52.037 0.001 0.000 0.661 399 A CB -0.865 18.145 19.000 0.016 0.000 0.842 399 A HN 0.636 nan 8.150 nan 0.000 0.455 400 H N -0.298 118.769 119.070 -0.004 0.000 2.581 400 H HA 0.480 5.033 4.556 -0.005 0.000 0.308 400 H C 0.288 175.610 175.328 -0.010 0.000 1.040 400 H CA 0.677 56.722 56.048 -0.004 0.000 1.231 400 H CB 0.196 29.956 29.762 -0.003 0.000 1.396 400 H HN 1.082 nan 8.280 nan 0.000 0.467 401 G N 3.474 112.394 108.800 0.200 0.000 2.650 401 G HA2 -0.138 3.819 3.960 -0.005 0.000 0.686 401 G HA3 -0.138 3.819 3.960 -0.005 0.000 0.686 401 G C -1.009 173.907 174.900 0.027 0.000 1.205 401 G CA -0.967 44.188 45.100 0.093 0.000 0.781 401 G HN 0.532 nan 8.290 nan 0.000 0.648 402 K N 0.040 120.432 120.400 -0.014 0.000 2.098 402 K HA 0.816 5.133 4.320 -0.005 0.000 0.257 402 K C 0.462 177.025 176.600 -0.061 0.000 0.999 402 K CA -0.086 56.163 56.287 -0.064 0.000 0.924 402 K CB 1.769 34.179 32.500 -0.150 0.000 1.028 402 K HN 0.678 nan 8.250 nan 0.000 0.466 403 T N -0.640 113.869 114.554 -0.074 0.000 2.671 403 T HA 0.454 4.800 4.350 -0.005 0.000 0.300 403 T C -1.756 172.887 174.700 -0.094 0.000 1.238 403 T CA -0.749 61.306 62.100 -0.074 0.000 1.020 403 T CB 1.209 70.038 68.868 -0.064 0.000 1.503 403 T HN 0.656 nan 8.240 nan 0.000 0.497 404 S N -0.128 115.513 115.700 -0.099 0.000 2.536 404 S HA 0.451 4.918 4.470 -0.005 0.000 0.287 404 S C 1.065 175.588 174.600 -0.128 0.000 1.101 404 S CA -0.202 57.906 58.200 -0.153 0.000 0.950 404 S CB 1.293 64.426 63.200 -0.113 0.000 1.056 404 S HN 0.698 nan 8.310 nan 0.000 0.481 405 T N 2.479 116.933 114.554 -0.167 0.000 2.684 405 T HA -0.180 4.167 4.350 -0.005 0.000 0.267 405 T C 1.710 176.395 174.700 -0.026 0.000 1.032 405 T CA 2.784 64.825 62.100 -0.097 0.000 1.155 405 T CB -0.906 67.894 68.868 -0.112 0.000 0.857 405 T HN 0.843 nan 8.240 nan 0.000 0.457 406 T N 1.162 115.735 114.554 0.032 0.000 2.777 406 T HA -0.032 4.315 4.350 -0.005 0.000 0.266 406 T C 1.872 176.653 174.700 0.134 0.000 1.040 406 T CA 1.100 63.295 62.100 0.158 0.000 1.141 406 T CB -0.183 68.903 68.868 0.363 0.000 0.868 406 T HN 0.527 nan 8.240 nan 0.000 0.444 407 E N 0.573 120.766 120.200 -0.011 0.000 2.208 407 E HA 0.028 4.375 4.350 -0.005 0.000 0.193 407 E C 1.966 178.427 176.600 -0.231 0.000 0.988 407 E CA 0.497 56.694 56.400 -0.338 0.000 0.828 407 E CB -0.172 29.309 29.700 -0.364 0.000 0.763 407 E HN 0.438 nan 8.360 nan 0.000 0.478 408 L N 0.444 121.621 121.223 -0.076 0.000 2.456 408 L HA -0.123 4.213 4.340 -0.005 0.000 0.224 408 L C 1.909 178.801 176.870 0.036 0.000 1.148 408 L CA 0.507 55.330 54.840 -0.029 0.000 0.825 408 L CB -0.044 41.998 42.059 -0.027 0.000 0.937 408 L HN 0.140 nan 8.230 nan 0.000 0.450 409 L N -1.983 119.297 121.223 0.094 0.000 2.567 409 L HA -0.002 4.334 4.340 -0.005 0.000 0.225 409 L C 2.174 179.172 176.870 0.213 0.000 1.119 409 L CA -0.122 54.791 54.840 0.122 0.000 0.871 409 L CB -0.366 41.744 42.059 0.085 0.000 1.036 409 L HN 0.168 nan 8.230 nan 0.000 0.459 410 H N 0.686 119.791 119.070 0.058 0.000 2.325 410 H HA -0.158 4.395 4.556 -0.005 0.000 0.293 410 H C -0.533 174.857 175.328 0.103 0.000 1.106 410 H CA 1.811 57.909 56.048 0.084 0.000 1.247 410 H CB -1.507 28.300 29.762 0.075 0.000 1.359 410 H HN 0.287 nan 8.280 nan 0.000 0.488 411 P HA 0.198 nan 4.420 nan 0.000 0.231 411 P C 0.269 177.650 177.300 0.135 0.000 1.168 411 P CA 1.503 64.692 63.100 0.149 0.000 0.779 411 P CB 0.386 32.152 31.700 0.111 0.000 0.844 412 A N -1.587 121.308 122.820 0.124 0.000 2.945 412 A HA -0.243 4.073 4.320 -0.005 0.000 0.251 412 A C 0.510 178.159 177.584 0.107 0.000 1.355 412 A CA 0.578 52.681 52.037 0.109 0.000 0.905 412 A CB -2.571 16.524 19.000 0.159 0.000 1.104 412 A HN 0.252 nan 8.150 nan 0.000 0.733 413 R N -0.475 120.081 120.500 0.094 0.000 2.546 413 R HA 0.502 4.839 4.340 -0.005 0.000 0.266 413 R C 1.114 177.451 176.300 0.061 0.000 1.086 413 R CA -0.039 56.121 56.100 0.101 0.000 1.160 413 R CB 0.420 30.758 30.300 0.063 0.000 1.138 413 R HN 0.642 nan 8.270 nan 0.000 0.567 414 G N -0.075 108.762 108.800 0.062 0.000 2.594 414 G HA2 0.319 4.276 3.960 -0.005 0.000 0.243 414 G HA3 0.319 4.276 3.960 -0.005 0.000 0.243 414 G C -0.702 174.154 174.900 -0.072 0.000 1.229 414 G CA -0.419 44.687 45.100 0.010 0.000 0.843 414 G HN 0.235 nan 8.290 nan 0.000 0.578 415 V N 2.026 121.918 119.914 -0.037 0.000 2.444 415 V HA 0.342 4.459 4.120 -0.005 0.000 0.294 415 V C -0.390 175.688 176.094 -0.026 0.000 1.022 415 V CA -0.723 61.554 62.300 -0.037 0.000 0.850 415 V CB 1.363 33.175 31.823 -0.019 0.000 0.992 415 V HN 0.655 nan 8.190 nan 0.000 0.426 416 L N 6.130 127.330 121.223 -0.038 0.000 2.272 416 L HA 0.636 4.972 4.340 -0.005 0.000 0.289 416 L C -0.804 176.070 176.870 0.008 0.000 1.032 416 L CA -0.218 54.617 54.840 -0.008 0.000 0.810 416 L CB 1.294 43.330 42.059 -0.039 0.000 1.205 416 L HN 0.605 nan 8.230 nan 0.000 0.422 417 L N 5.139 126.380 121.223 0.031 0.000 2.297 417 L HA 0.414 4.751 4.340 -0.005 0.000 0.277 417 L C -0.790 176.098 176.870 0.031 0.000 1.040 417 L CA -0.189 54.663 54.840 0.019 0.000 0.867 417 L CB 0.723 42.787 42.059 0.007 0.000 1.244 417 L HN 0.626 nan 8.230 nan 0.000 0.433 418 D N 3.621 124.036 120.400 0.025 0.000 2.336 418 D HA 0.193 4.830 4.640 -0.005 0.000 0.249 418 D C 0.850 177.159 176.300 0.015 0.000 1.213 418 D CA 0.269 54.286 54.000 0.028 0.000 0.870 418 D CB 0.680 41.495 40.800 0.024 0.000 1.076 418 D HN 0.526 nan 8.370 nan 0.000 0.483 419 I N 2.708 123.285 120.570 0.012 0.000 3.445 419 I HA 0.112 4.279 4.170 -0.005 0.000 0.288 419 I C 2.032 178.151 176.117 0.003 0.000 1.198 419 I CA 0.100 61.402 61.300 0.002 0.000 1.417 419 I CB 0.155 38.152 38.000 -0.006 0.000 1.205 419 I HN 0.431 nan 8.210 nan 0.000 0.448 420 A N -0.146 122.677 122.820 0.006 0.000 2.208 420 A HA -0.037 4.280 4.320 -0.005 0.000 0.209 420 A C 0.432 178.021 177.584 0.009 0.000 1.161 420 A CA 0.465 52.505 52.037 0.005 0.000 0.782 420 A CB -0.301 18.703 19.000 0.006 0.000 0.816 420 A HN 0.494 nan 8.150 nan 0.000 0.477 421 D N -0.617 119.790 120.400 0.012 0.000 3.729 421 D HA -0.138 4.499 4.640 -0.005 0.000 0.242 421 D C -1.036 175.274 176.300 0.016 0.000 1.091 421 D CA 0.992 54.999 54.000 0.012 0.000 1.096 421 D CB -0.941 39.863 40.800 0.007 0.000 0.901 421 D HN 0.365 nan 8.370 nan 0.000 0.416 422 D N 1.317 121.731 120.400 0.023 0.000 2.440 422 D HA 0.636 5.273 4.640 -0.005 0.000 0.252 422 D C 0.950 177.266 176.300 0.027 0.000 1.180 422 D CA 0.010 54.026 54.000 0.028 0.000 0.894 422 D CB 0.867 41.691 40.800 0.039 0.000 1.111 422 D HN 0.248 nan 8.370 nan 0.000 0.544 423 A N 3.506 126.339 122.820 0.021 0.000 2.019 423 A HA -0.173 4.143 4.320 -0.005 0.000 0.219 423 A C 1.852 179.449 177.584 0.021 0.000 1.164 423 A CA 1.532 53.581 52.037 0.019 0.000 0.644 423 A CB -0.346 18.664 19.000 0.015 0.000 0.805 423 A HN 0.573 nan 8.150 nan 0.000 0.449 424 E N 0.377 120.592 120.200 0.025 0.000 2.130 424 E HA -0.177 4.170 4.350 -0.005 0.000 0.196 424 E C 1.922 178.536 176.600 0.023 0.000 0.998 424 E CA 2.059 58.475 56.400 0.026 0.000 0.806 424 E CB -0.500 29.219 29.700 0.032 0.000 0.738 424 E HN 0.607 nan 8.360 nan 0.000 0.459 425 V N -1.207 118.724 119.914 0.028 0.000 2.407 425 V HA -0.038 4.079 4.120 -0.005 0.000 0.245 425 V C 2.055 178.147 176.094 -0.002 0.000 1.041 425 V CA 1.642 63.950 62.300 0.013 0.000 1.040 425 V CB -0.577 31.279 31.823 0.054 0.000 0.671 425 V HN 0.106 nan 8.190 nan 0.000 0.455 426 R N 0.563 121.071 120.500 0.013 0.000 2.285 426 R HA -0.044 4.293 4.340 -0.005 0.000 0.213 426 R C 2.216 178.529 176.300 0.022 0.000 1.068 426 R CA 1.387 57.495 56.100 0.013 0.000 1.004 426 R CB -0.141 30.167 30.300 0.014 0.000 0.873 426 R HN 0.828 nan 8.270 nan 0.000 0.467 427 E N 0.922 121.136 120.200 0.024 0.000 2.079 427 E HA -0.029 4.318 4.350 -0.005 0.000 0.191 427 E C 1.963 178.596 176.600 0.055 0.000 0.961 427 E CA 0.655 57.075 56.400 0.033 0.000 0.823 427 E CB -0.030 29.686 29.700 0.026 0.000 0.789 427 E HN 0.213 nan 8.360 nan 0.000 0.459 428 A N 1.139 123.984 122.820 0.043 0.000 1.986 428 A HA -0.158 4.159 4.320 -0.005 0.000 0.220 428 A C 2.269 179.951 177.584 0.163 0.000 1.171 428 A CA 1.984 54.061 52.037 0.067 0.000 0.640 428 A CB -0.717 18.271 19.000 -0.020 0.000 0.811 428 A HN 0.411 nan 8.150 nan 0.000 0.451 429 A N -2.181 120.701 122.820 0.104 0.000 2.178 429 A HA 0.157 4.473 4.320 -0.005 0.000 0.211 429 A C 2.027 179.770 177.584 0.266 0.000 1.157 429 A CA 1.524 53.671 52.037 0.182 0.000 0.780 429 A CB -0.938 18.061 19.000 -0.002 0.000 0.828 429 A HN 0.420 nan 8.150 nan 0.000 0.476 430 T N 0.019 114.664 114.554 0.151 0.000 2.721 430 T HA -0.161 4.186 4.350 -0.005 0.000 0.268 430 T C 1.674 176.408 174.700 0.057 0.000 1.038 430 T CA 2.057 64.207 62.100 0.083 0.000 1.145 430 T CB -0.427 68.463 68.868 0.037 0.000 0.858 430 T HN 0.513 nan 8.240 nan 0.000 0.459 431 G N -1.516 107.308 108.800 0.041 0.000 2.776 431 G HA2 -0.035 3.922 3.960 -0.005 0.000 0.209 431 G HA3 -0.035 3.922 3.960 -0.005 0.000 0.209 431 G C 0.861 175.491 174.900 -0.450 0.000 1.145 431 G CA -0.001 44.927 45.100 -0.286 0.000 0.791 431 G HN 0.601 nan 8.290 nan 0.000 0.530 432 W N -0.004 121.266 121.300 -0.050 0.000 2.304 432 W HA 0.134 4.791 4.660 -0.005 0.000 0.326 432 W C 1.737 178.196 176.519 -0.100 0.000 0.920 432 W CA 0.247 57.548 57.345 -0.073 0.000 1.518 432 W CB -0.213 29.178 29.460 -0.114 0.000 1.112 432 W HN 0.283 nan 8.180 nan 0.000 0.528 433 S N 0.275 116.033 115.700 0.095 0.000 2.469 433 S HA -0.209 4.258 4.470 -0.005 0.000 0.238 433 S C 1.408 176.020 174.600 0.020 0.000 0.998 433 S CA 1.807 60.030 58.200 0.039 0.000 0.957 433 S CB -0.451 62.764 63.200 0.024 0.000 0.764 433 S HN 0.288 nan 8.310 nan 0.000 0.514 434 D N 1.365 121.778 120.400 0.021 0.000 2.269 434 D HA -0.118 4.519 4.640 -0.005 0.000 0.208 434 D C 1.821 178.147 176.300 0.044 0.000 0.963 434 D CA 0.795 54.809 54.000 0.023 0.000 0.864 434 D CB -0.273 40.534 40.800 0.012 0.000 0.936 434 D HN 0.486 nan 8.370 nan 0.000 0.505 435 R N -0.593 119.935 120.500 0.048 0.000 2.342 435 R HA 0.279 4.616 4.340 -0.005 0.000 0.204 435 R C -0.147 176.085 176.300 -0.114 0.000 0.882 435 R CA -0.009 56.122 56.100 0.053 0.000 1.041 435 R CB 1.633 32.037 30.300 0.174 0.000 1.188 435 R HN -0.027 nan 8.270 nan 0.000 0.598 436 V N 1.882 121.683 119.914 -0.188 0.000 2.555 436 V HA 0.235 4.352 4.120 -0.005 0.000 0.302 436 V C -0.961 175.066 176.094 -0.111 0.000 1.038 436 V CA -0.974 61.161 62.300 -0.275 0.000 0.887 436 V CB 1.977 33.559 31.823 -0.401 0.000 0.991 436 V HN 0.008 nan 8.190 nan 0.000 0.434 437 D N 4.186 124.538 120.400 -0.081 0.000 2.365 437 D HA 0.374 5.011 4.640 -0.005 0.000 0.237 437 D C 0.058 176.336 176.300 -0.038 0.000 1.190 437 D CA 0.091 54.069 54.000 -0.038 0.000 0.867 437 D CB 1.007 41.796 40.800 -0.018 0.000 1.050 437 D HN 0.370 nan 8.370 nan 0.000 0.491 438 I N 2.541 123.095 120.570 -0.027 0.000 2.436 438 I HA 0.061 4.228 4.170 -0.005 0.000 0.289 438 I C -0.010 176.101 176.117 -0.009 0.000 1.083 438 I CA -0.133 61.157 61.300 -0.018 0.000 1.372 438 I CB 0.584 38.579 38.000 -0.008 0.000 1.408 438 I HN -0.086 nan 8.210 nan 0.000 0.516 439 V N 5.115 125.024 119.914 -0.008 0.000 2.588 439 V HA 0.357 4.474 4.120 -0.005 0.000 0.304 439 V C 0.002 176.095 176.094 -0.001 0.000 1.042 439 V CA -0.536 61.760 62.300 -0.006 0.000 0.877 439 V CB 2.176 33.992 31.823 -0.011 0.000 0.996 439 V HN 0.736 nan 8.190 nan 0.000 0.425 440 T N 3.781 118.335 114.554 0.000 0.000 2.791 440 T HA 0.841 5.188 4.350 -0.005 0.000 0.288 440 T C -0.483 174.217 174.700 -0.000 0.000 0.999 440 T CA 0.319 62.421 62.100 0.003 0.000 0.952 440 T CB 0.847 69.718 68.868 0.005 0.000 0.938 440 T HN 1.221 nan 8.240 nan 0.000 0.444 441 A N 3.505 126.324 122.820 -0.001 0.000 2.588 441 A HA 0.887 5.204 4.320 -0.005 0.000 0.290 441 A C -0.272 177.312 177.584 -0.000 0.000 1.136 441 A CA -0.689 51.347 52.037 -0.002 0.000 0.681 441 A CB 1.256 20.252 19.000 -0.007 0.000 1.282 441 A HN 1.194 nan 8.150 nan 0.000 0.421 442 S N -0.515 115.188 115.700 0.004 0.000 2.704 442 S HA 0.812 5.278 4.470 -0.005 0.000 0.305 442 S C -0.446 174.163 174.600 0.015 0.000 1.107 442 S CA -0.700 57.504 58.200 0.006 0.000 0.993 442 S CB 0.771 63.974 63.200 0.005 0.000 1.110 442 S HN 0.732 nan 8.310 nan 0.000 0.534 443 L N 1.611 122.840 121.223 0.010 0.000 2.395 443 L HA 0.385 4.721 4.340 -0.005 0.000 0.269 443 L C 1.286 178.184 176.870 0.047 0.000 1.133 443 L CA -0.460 54.391 54.840 0.019 0.000 0.812 443 L CB 0.436 42.494 42.059 -0.001 0.000 1.125 443 L HN 0.926 nan 8.230 nan 0.000 0.452 444 H N 0.809 119.861 119.070 -0.030 0.000 2.342 444 H HA 0.104 4.656 4.556 -0.005 0.000 0.334 444 H C 0.005 175.325 175.328 -0.014 0.000 1.207 444 H CA 0.592 56.628 56.048 -0.021 0.000 1.810 444 H CB 0.513 30.262 29.762 -0.022 0.000 1.530 444 H HN 0.606 nan 8.280 nan 0.000 0.618 445 D N 0.986 121.409 120.400 0.039 0.000 2.973 445 D HA 0.364 5.000 4.640 -0.005 0.000 0.263 445 D C -0.974 175.334 176.300 0.014 0.000 1.266 445 D CA 0.027 54.015 54.000 -0.019 0.000 0.975 445 D CB 0.172 41.024 40.800 0.087 0.000 1.032 445 D HN 0.544 nan 8.370 nan 0.000 0.510 446 A N 1.860 124.674 122.820 -0.009 0.000 2.371 446 A HA 0.513 4.829 4.320 -0.005 0.000 0.257 446 A C -2.033 175.545 177.584 -0.009 0.000 1.089 446 A CA -1.061 50.973 52.037 -0.004 0.000 0.794 446 A CB 0.178 19.172 19.000 -0.010 0.000 1.029 446 A HN 0.158 nan 8.150 nan 0.000 0.488 447 P HA 0.292 nan 4.420 nan 0.000 0.286 447 P C -2.391 174.903 177.300 -0.010 0.000 1.321 447 P CA -1.475 61.622 63.100 -0.005 0.000 0.790 447 P CB 0.870 32.570 31.700 0.001 0.000 0.897 448 P HA -0.134 nan 4.420 nan 0.000 0.221 448 P C 0.483 177.775 177.300 -0.014 0.000 1.141 448 P CA 1.515 64.606 63.100 -0.016 0.000 0.794 448 P CB 0.188 31.878 31.700 -0.017 0.000 0.764 449 Q N -0.495 119.297 119.800 -0.013 0.000 2.773 449 Q HA 0.367 4.704 4.340 -0.005 0.000 0.373 449 Q C 0.470 176.461 176.000 -0.015 0.000 0.940 449 Q CA -0.395 55.399 55.803 -0.014 0.000 1.015 449 Q CB 1.033 29.761 28.738 -0.016 0.000 1.349 449 Q HN 0.106 nan 8.270 nan 0.000 0.413 450 G N 0.560 109.353 108.800 -0.011 0.000 2.671 450 G HA2 0.358 4.315 3.960 -0.005 0.000 0.275 450 G HA3 0.358 4.315 3.960 -0.005 0.000 0.275 450 G C -2.037 172.859 174.900 -0.007 0.000 1.368 450 G CA -1.078 44.015 45.100 -0.011 0.000 1.044 450 G HN 0.058 nan 8.290 nan 0.000 0.543 451 P HA 0.098 nan 4.420 nan 0.000 0.229 451 P C 1.309 178.648 177.300 0.066 0.000 1.160 451 P CA 0.610 63.718 63.100 0.013 0.000 0.777 451 P CB 0.186 31.886 31.700 -0.000 0.000 0.814 452 L N -2.014 119.226 121.223 0.029 0.000 2.640 452 L HA 0.152 4.488 4.340 -0.005 0.000 0.230 452 L C 0.610 177.484 176.870 0.008 0.000 1.123 452 L CA -0.042 54.808 54.840 0.017 0.000 0.900 452 L CB -0.306 41.749 42.059 -0.006 0.000 1.146 452 L HN -0.236 nan 8.230 nan 0.000 0.484 453 S N 1.056 116.764 115.700 0.013 0.000 2.563 453 S HA -0.054 4.413 4.470 -0.005 0.000 0.294 453 S C 0.366 174.973 174.600 0.012 0.000 1.279 453 S CA 0.002 58.205 58.200 0.006 0.000 1.069 453 S CB 0.187 63.388 63.200 0.003 0.000 0.828 453 S HN 0.364 nan 8.310 nan 0.000 0.497 454 D N -0.302 120.096 120.400 -0.004 0.000 2.870 454 D HA -0.176 4.461 4.640 -0.005 0.000 0.228 454 D C -0.135 176.143 176.300 -0.036 0.000 1.147 454 D CA 1.249 55.242 54.000 -0.012 0.000 0.757 454 D CB -1.307 39.493 40.800 -0.001 0.000 1.091 454 D HN 0.676 nan 8.370 nan 0.000 0.429 455 A N 0.284 123.075 122.820 -0.049 0.000 2.273 455 A HA 0.537 4.854 4.320 -0.005 0.000 0.315 455 A C 1.259 178.799 177.584 -0.073 0.000 1.256 455 A CA -0.646 51.330 52.037 -0.100 0.000 0.851 455 A CB 1.168 20.095 19.000 -0.121 0.000 1.172 455 A HN -0.084 nan 8.150 nan 0.000 0.508 456 R N 1.440 121.895 120.500 -0.076 0.000 2.075 456 R HA 0.243 4.579 4.340 -0.005 0.000 0.226 456 R C 0.705 177.001 176.300 -0.006 0.000 1.114 456 R CA 1.509 57.592 56.100 -0.030 0.000 0.972 456 R CB -0.821 29.473 30.300 -0.010 0.000 0.869 456 R HN 0.921 nan 8.270 nan 0.000 0.437 457 A N -0.160 122.648 122.820 -0.019 0.000 2.594 457 A HA 0.645 4.962 4.320 -0.005 0.000 0.295 457 A C -1.346 176.252 177.584 0.023 0.000 1.071 457 A CA -0.637 51.438 52.037 0.062 0.000 0.685 457 A CB 1.944 21.075 19.000 0.218 0.000 1.285 457 A HN -0.091 nan 8.150 nan 0.000 0.405 458 V N 0.805 120.775 119.914 0.093 0.000 2.808 458 V HA 0.529 4.646 4.120 -0.005 0.000 0.308 458 V C -0.644 175.556 176.094 0.177 0.000 1.099 458 V CA -0.502 61.852 62.300 0.089 0.000 0.920 458 V CB 1.805 33.626 31.823 -0.003 0.000 1.014 458 V HN 0.858 nan 8.190 nan 0.000 0.425 459 L N 4.328 125.712 121.223 0.269 0.000 2.265 459 L HA 0.633 4.970 4.340 -0.005 0.000 0.289 459 L C -0.973 175.976 176.870 0.131 0.000 1.033 459 L CA -0.497 54.469 54.840 0.210 0.000 0.814 459 L CB 1.585 43.818 42.059 0.291 0.000 1.203 459 L HN 0.569 nan 8.230 nan 0.000 0.423 460 V N 5.727 125.684 119.914 0.071 0.000 2.347 460 V HA 0.409 4.526 4.120 -0.005 0.000 0.280 460 V C 0.401 176.494 176.094 -0.002 0.000 1.021 460 V CA -0.802 61.506 62.300 0.013 0.000 0.847 460 V CB 1.473 33.286 31.823 -0.016 0.000 0.990 460 V HN 0.772 nan 8.190 nan 0.000 0.444 461 R N 4.714 125.144 120.500 -0.118 0.000 2.827 461 R HA 0.119 4.455 4.340 -0.005 0.000 0.269 461 R C -1.627 174.415 176.300 -0.431 0.000 1.048 461 R CA -1.199 54.684 56.100 -0.361 0.000 1.173 461 R CB 0.000 29.895 30.300 -0.675 0.000 1.070 461 R HN 0.381 nan 8.270 nan 0.000 0.498 462 P HA -0.170 nan 4.420 nan 0.000 0.219 462 P C 0.176 177.208 177.300 -0.446 0.000 1.146 462 P CA 1.361 64.128 63.100 -0.555 0.000 0.808 462 P CB 0.028 31.339 31.700 -0.649 0.000 0.779 463 D N -2.037 118.015 120.400 -0.580 0.000 2.349 463 D HA 0.084 4.721 4.640 -0.005 0.000 0.224 463 D C 1.385 177.733 176.300 0.080 0.000 1.029 463 D CA 0.610 54.590 54.000 -0.034 0.000 0.879 463 D CB -1.108 39.867 40.800 0.293 0.000 0.906 463 D HN 0.204 nan 8.370 nan 0.000 0.528 464 G N -0.771 107.994 108.800 -0.059 0.000 2.143 464 G HA2 -0.303 3.654 3.960 -0.005 0.000 0.249 464 G HA3 -0.303 3.654 3.960 -0.005 0.000 0.249 464 G C -0.275 174.512 174.900 -0.187 0.000 0.981 464 G CA 0.021 45.062 45.100 -0.099 0.000 0.665 464 G HN 0.380 nan 8.290 nan 0.000 0.528 465 Y N -0.483 119.776 120.300 -0.068 0.000 2.307 465 Y HA 0.501 5.048 4.550 -0.005 0.000 0.324 465 Y C 1.050 176.904 175.900 -0.075 0.000 1.238 465 Y CA -0.624 57.453 58.100 -0.037 0.000 1.280 465 Y CB 1.476 39.978 38.460 0.070 0.000 1.248 465 Y HN 0.052 nan 8.280 nan 0.000 0.508 466 V N 3.320 123.274 119.914 0.067 0.000 2.488 466 V HA 0.245 4.362 4.120 -0.005 0.000 0.277 466 V C 0.577 176.706 176.094 0.057 0.000 1.046 466 V CA 0.318 62.642 62.300 0.041 0.000 0.986 466 V CB 0.729 32.569 31.823 0.029 0.000 0.989 466 V HN 1.038 nan 8.190 nan 0.000 0.475 467 A N 4.480 127.333 122.820 0.055 0.000 2.085 467 A HA 0.277 4.594 4.320 -0.005 0.000 0.208 467 A C 0.222 178.002 177.584 0.327 0.000 1.191 467 A CA 0.118 52.214 52.037 0.098 0.000 0.799 467 A CB 0.235 19.189 19.000 -0.076 0.000 0.877 467 A HN 0.828 nan 8.150 nan 0.000 0.473 468 W N -1.521 119.819 121.300 0.065 0.000 3.479 468 W HA 0.601 5.258 4.660 -0.005 0.000 0.304 468 W C -2.245 174.271 176.519 -0.005 0.000 1.243 468 W CA -0.748 56.629 57.345 0.053 0.000 1.202 468 W CB 1.147 30.647 29.460 0.066 0.000 1.346 468 W HN 0.074 nan 8.180 nan 0.000 0.539 469 I N 5.077 125.135 120.570 -0.853 0.000 2.607 469 I HA 0.527 4.694 4.170 -0.005 0.000 0.290 469 I C -1.035 174.340 176.117 -1.236 0.000 1.129 469 I CA -0.348 60.436 61.300 -0.860 0.000 1.042 469 I CB 2.083 39.737 38.000 -0.577 0.000 1.242 469 I HN 0.343 nan 8.210 nan 0.000 0.421 470 S N 8.905 123.999 115.700 -1.010 0.000 2.438 470 S HA 0.744 5.211 4.470 -0.005 0.000 0.316 470 S C -2.813 171.560 174.600 -0.378 0.000 1.084 470 S CA -1.082 56.731 58.200 -0.645 0.000 1.107 470 S CB 1.256 64.234 63.200 -0.370 0.000 0.981 470 S HN 0.463 nan 8.310 nan 0.000 0.466 471 P HA 0.642 nan 4.420 nan 0.000 0.289 471 P C 0.327 177.436 177.300 -0.318 0.000 1.300 471 P CA -0.221 62.719 63.100 -0.267 0.000 0.828 471 P CB 0.843 32.466 31.700 -0.129 0.000 1.235 472 G N -0.858 107.813 108.800 -0.214 0.000 2.288 472 G HA2 -0.081 3.876 3.960 -0.005 0.000 0.205 472 G HA3 -0.081 3.876 3.960 -0.005 0.000 0.205 472 G C -0.427 174.389 174.900 -0.141 0.000 1.071 472 G CA -0.340 44.687 45.100 -0.121 0.000 0.788 472 G HN 0.549 nan 8.290 nan 0.000 0.491 473 S N -0.203 115.391 115.700 -0.177 0.000 2.500 473 S HA 0.583 5.050 4.470 -0.005 0.000 0.301 473 S C 1.343 175.973 174.600 0.050 0.000 1.092 473 S CA -1.000 57.151 58.200 -0.081 0.000 1.030 473 S CB 2.060 65.136 63.200 -0.207 0.000 1.031 473 S HN 0.308 nan 8.310 nan 0.000 0.483 474 R N 1.292 121.839 120.500 0.077 0.000 2.113 474 R HA -0.121 4.216 4.340 -0.005 0.000 0.244 474 R C 0.985 177.365 176.300 0.134 0.000 1.142 474 R CA 1.364 57.518 56.100 0.091 0.000 0.953 474 R CB -0.561 29.787 30.300 0.081 0.000 0.860 474 R HN 0.734 nan 8.270 nan 0.000 0.438 475 A N 0.298 123.237 122.820 0.197 0.000 2.295 475 A HA 0.579 4.896 4.320 -0.005 0.000 0.318 475 A C 0.340 178.125 177.584 0.334 0.000 1.134 475 A CA -0.088 52.074 52.037 0.209 0.000 0.827 475 A CB 1.008 20.114 19.000 0.177 0.000 1.136 475 A HN 0.286 nan 8.150 nan 0.000 0.493 476 G N -0.618 108.288 108.800 0.176 0.000 2.599 476 G HA2 0.393 4.350 3.960 -0.005 0.000 0.264 476 G HA3 0.393 4.350 3.960 -0.005 0.000 0.264 476 G C 0.737 175.465 174.900 -0.286 0.000 1.200 476 G CA -0.284 44.876 45.100 0.101 0.000 0.896 476 G HN 0.818 nan 8.290 nan 0.000 0.536 477 L N 0.485 121.270 121.223 -0.730 0.000 2.079 477 L HA -0.075 4.262 4.340 -0.005 0.000 0.210 477 L C 2.994 179.461 176.870 -0.672 0.000 1.081 477 L CA 2.657 56.783 54.840 -1.190 0.000 0.752 477 L CB -0.994 40.336 42.059 -1.216 0.000 0.896 477 L HN 0.651 nan 8.230 nan 0.000 0.433 478 T N -0.598 113.706 114.554 -0.416 0.000 2.607 478 T HA -0.246 4.101 4.350 -0.005 0.000 0.267 478 T C 1.634 176.192 174.700 -0.237 0.000 1.049 478 T CA 1.877 63.803 62.100 -0.290 0.000 1.162 478 T CB -0.449 68.388 68.868 -0.051 0.000 0.863 478 T HN 0.496 nan 8.240 nan 0.000 0.424 479 E N 1.503 121.617 120.200 -0.143 0.000 2.118 479 E HA -0.112 4.235 4.350 -0.005 0.000 0.195 479 E C 2.584 179.116 176.600 -0.113 0.000 0.992 479 E CA 1.072 57.424 56.400 -0.080 0.000 0.804 479 E CB -0.315 29.369 29.700 -0.027 0.000 0.741 479 E HN 0.557 nan 8.360 nan 0.000 0.458 480 A N 1.164 123.890 122.820 -0.157 0.000 1.872 480 A HA -0.110 4.207 4.320 -0.005 0.000 0.214 480 A C 2.223 179.797 177.584 -0.017 0.000 1.187 480 A CA 0.932 52.947 52.037 -0.037 0.000 0.614 480 A CB -0.561 18.416 19.000 -0.037 0.000 0.826 480 A HN 0.097 nan 8.150 nan 0.000 0.442 481 L N -0.405 120.650 121.223 -0.281 0.000 2.056 481 L HA -0.175 4.162 4.340 -0.005 0.000 0.207 481 L C 2.420 179.240 176.870 -0.082 0.000 1.078 481 L CA 1.599 56.228 54.840 -0.352 0.000 0.749 481 L CB -0.546 40.633 42.059 -1.467 0.000 0.901 481 L HN 0.394 nan 8.230 nan 0.000 0.433 482 D N 0.393 120.754 120.400 -0.065 0.000 2.149 482 D HA -0.242 4.395 4.640 -0.005 0.000 0.198 482 D C 2.294 178.613 176.300 0.032 0.000 0.990 482 D CA 1.195 55.312 54.000 0.195 0.000 0.839 482 D CB 0.123 41.036 40.800 0.188 0.000 0.948 482 D HN 0.194 nan 8.370 nan 0.000 0.460 483 R N -1.068 119.336 120.500 -0.160 0.000 2.081 483 R HA -0.148 4.189 4.340 -0.005 0.000 0.235 483 R C 1.871 177.830 176.300 -0.568 0.000 1.131 483 R CA 1.669 57.479 56.100 -0.484 0.000 0.960 483 R CB -0.224 29.601 30.300 -0.792 0.000 0.856 483 R HN 0.253 nan 8.270 nan 0.000 0.436 484 W N -2.342 118.941 121.300 -0.028 0.000 2.901 484 W HA 0.259 4.915 4.660 -0.006 0.000 0.281 484 W C 0.928 177.234 176.519 -0.355 0.000 1.167 484 W CA -0.643 56.574 57.345 -0.214 0.000 1.506 484 W CB 0.460 29.681 29.460 -0.400 0.000 0.985 484 W HN -0.040 nan 8.180 nan 0.000 0.590 485 F N -0.143 120.027 119.950 0.367 0.000 2.752 485 F HA 0.516 5.040 4.527 -0.005 0.000 0.310 485 F C 1.312 177.316 175.800 0.341 0.000 1.097 485 F CA 0.667 58.887 58.000 0.368 0.000 1.238 485 F CB 0.301 39.513 39.000 0.353 0.000 1.061 485 F HN -0.137 nan 8.300 nan 0.000 0.591 486 G N 0.311 109.382 108.800 0.450 0.000 2.422 486 G HA2 -0.043 3.914 3.960 -0.005 0.000 0.607 486 G HA3 -0.043 3.914 3.960 -0.005 0.000 0.607 486 G C -3.079 172.063 174.900 0.404 0.000 1.270 486 G CA -1.478 43.815 45.100 0.322 0.000 0.992 486 G HN -0.187 nan 8.290 nan 0.000 0.499 487 P HA 0.463 nan 4.420 nan 0.000 0.270 487 P C 0.422 177.657 177.300 -0.110 0.000 1.223 487 P CA 0.689 63.863 63.100 0.124 0.000 0.785 487 P CB 0.520 32.237 31.700 0.029 0.000 0.923 488 A N 2.441 125.059 122.820 -0.337 0.000 2.498 488 A HA 0.102 4.419 4.320 -0.005 0.000 0.239 488 A C 0.758 177.995 177.584 -0.579 0.000 1.068 488 A CA 0.116 51.540 52.037 -1.022 0.000 0.766 488 A CB -0.295 18.199 19.000 -0.845 0.000 1.003 488 A HN 0.534 nan 8.150 nan 0.000 0.497 489 R N 0.000 120.133 120.500 -0.612 0.000 2.786 489 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 489 R CA 0.000 55.907 56.100 -0.322 0.000 0.921 489 R CB 0.000 30.141 30.300 -0.265 0.000 0.687 489 R HN 0.000 nan 8.270 nan 0.000 0.535