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 3blv_1_D DATA FIRST_RESID 4 DATA SEQUENCE KQPSIGRYTG KPNPSTGKYT VSFIEGDGIG PEISKSVKKI FSAANVPIEW DATA SEQUENCE ESCDVSPIFV NGLTTIPDPA VQSITKNLVA LKGPLATPXX XXHRSLNLTL DATA SEQUENCE RKTFGLFANV RPAKSIEGFK TTYENVDLVL IRENTEGEYS GIEHIVCPGV DATA SEQUENCE VQSIKLITRD ASERVIRYAF EYARAIGRPR VIVVHKSTIQ RLADGLFVNV DATA SEQUENCE AKELSKEYPD LTLETELIDN SVLKVVTNPS AYTDAVSVCP NLYGDILSDL DATA SEQUENCE NSGLSAGSLG LTPSANIGHK ISIFEAVHGS APDIAGQDKA NPTALLLSSV DATA SEQUENCE XXLNHXGLTN HADQIQNAVL STIASGPENR TGDLAGTATT SSFTEAVIKR DATA SEQUENCE L 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.586 176.600 -0.024 0.000 0.988 4 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 4 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 5 Q N 0.337 120.130 119.800 -0.012 0.000 2.553 5 Q HA 0.586 4.926 4.340 0.000 0.000 0.293 5 Q C -2.669 173.332 176.000 0.001 0.000 1.038 5 Q CA -1.761 54.033 55.803 -0.016 0.000 0.777 5 Q CB 1.948 30.692 28.738 0.009 0.000 1.487 5 Q HN 0.207 nan 8.270 nan 0.000 0.426 6 P HA 0.074 nan 4.420 nan 0.000 0.276 6 P C -0.126 177.229 177.300 0.092 0.000 1.253 6 P CA 0.169 63.254 63.100 -0.025 0.000 0.766 6 P CB 1.133 32.676 31.700 -0.261 0.000 0.845 7 S N 4.031 119.798 115.700 0.112 0.000 2.402 7 S HA -0.161 4.309 4.470 0.000 0.000 0.233 7 S C 1.720 176.448 174.600 0.212 0.000 1.030 7 S CA 1.006 59.295 58.200 0.148 0.000 1.003 7 S CB -0.590 62.697 63.200 0.145 0.000 0.813 7 S HN 0.297 nan 8.310 nan 0.000 0.477 8 I N 1.165 121.895 120.570 0.268 0.000 2.202 8 I HA -0.036 4.134 4.170 0.000 0.000 0.242 8 I C 2.134 178.493 176.117 0.403 0.000 1.091 8 I CA 1.676 63.195 61.300 0.365 0.000 1.368 8 I CB -1.406 36.866 38.000 0.453 0.000 1.058 8 I HN 0.500 nan 8.210 nan 0.000 0.410 9 G N 1.618 110.689 108.800 0.452 0.000 3.959 9 G HA2 0.073 4.033 3.960 0.000 0.000 0.298 9 G HA3 0.073 4.033 3.960 0.000 0.000 0.298 9 G C 0.317 175.468 174.900 0.418 0.000 1.211 9 G CA -0.389 44.943 45.100 0.387 0.000 1.001 9 G HN 0.025 nan 8.290 nan 0.000 0.561 10 R N 0.621 121.298 120.500 0.295 0.000 2.494 10 R HA -0.072 4.268 4.340 0.000 0.000 0.291 10 R C -0.319 176.087 176.300 0.177 0.000 0.953 10 R CA -0.248 55.962 56.100 0.183 0.000 1.098 10 R CB -0.002 30.380 30.300 0.137 0.000 0.911 10 R HN 0.524 nan 8.270 nan 0.000 0.407 11 Y N 1.645 121.866 120.300 -0.132 0.000 2.511 11 Y HA -0.047 4.503 4.550 0.000 0.000 0.332 11 Y C 0.181 176.075 175.900 -0.011 0.000 1.177 11 Y CA 0.229 58.267 58.100 -0.104 0.000 1.422 11 Y CB 0.847 39.133 38.460 -0.290 0.000 1.271 11 Y HN 0.404 nan 8.280 nan 0.000 0.550 12 T N 7.100 121.448 114.554 -0.342 0.000 3.005 12 T HA 0.193 4.543 4.350 0.000 0.000 0.323 12 T C 1.040 175.302 174.700 -0.732 0.000 1.131 12 T CA 0.022 61.894 62.100 -0.379 0.000 0.977 12 T CB 0.320 69.109 68.868 -0.132 0.000 1.055 12 T HN 1.032 nan 8.240 nan 0.000 0.562 13 G N 2.500 110.871 108.800 -0.716 0.000 2.509 13 G HA2 -0.123 3.837 3.960 0.000 0.000 0.180 13 G HA3 -0.123 3.837 3.960 0.000 0.000 0.180 13 G C 0.375 175.239 174.900 -0.060 0.000 1.446 13 G CA 0.505 45.346 45.100 -0.431 0.000 0.888 13 G HN 0.823 nan 8.290 nan 0.000 0.536 14 K N -0.320 120.097 120.400 0.029 0.000 5.946 14 K HA -0.114 4.206 4.320 0.000 0.000 0.541 14 K C -2.847 173.655 176.600 -0.163 0.000 1.298 14 K CA 0.411 56.660 56.287 -0.064 0.000 1.487 14 K CB -1.435 31.036 32.500 -0.049 0.000 1.783 14 K HN 0.245 nan 8.250 nan 0.000 0.380 15 P HA 0.069 nan 4.420 nan 0.000 0.271 15 P C -0.306 176.842 177.300 -0.253 0.000 1.216 15 P CA -0.288 62.438 63.100 -0.623 0.000 0.776 15 P CB 0.474 31.711 31.700 -0.772 0.000 0.881 16 N N 4.711 123.317 118.700 -0.158 0.000 2.394 16 N HA -0.041 4.699 4.740 0.000 0.000 0.277 16 N C -1.519 173.939 175.510 -0.086 0.000 1.346 16 N CA -1.092 51.910 53.050 -0.081 0.000 0.910 16 N CB -0.259 38.202 38.487 -0.042 0.000 1.201 16 N HN 0.191 nan 8.380 nan 0.000 0.488 17 P HA -0.230 nan 4.420 nan 0.000 0.218 17 P C 1.235 178.505 177.300 -0.051 0.000 1.150 17 P CA 1.457 64.519 63.100 -0.063 0.000 0.841 17 P CB 0.083 31.756 31.700 -0.045 0.000 0.784 18 S N -2.434 113.242 115.700 -0.040 0.000 2.406 18 S HA -0.026 4.444 4.470 0.000 0.000 0.228 18 S C 0.890 175.469 174.600 -0.036 0.000 1.020 18 S CA 0.892 59.073 58.200 -0.031 0.000 0.965 18 S CB -1.091 62.097 63.200 -0.019 0.000 0.798 18 S HN 0.106 nan 8.310 nan 0.000 0.488 19 T N -0.023 114.503 114.554 -0.047 0.000 2.932 19 T HA 0.649 4.999 4.350 0.000 0.000 0.289 19 T C 1.255 175.907 174.700 -0.079 0.000 1.039 19 T CA -0.367 61.701 62.100 -0.052 0.000 1.024 19 T CB 1.420 70.260 68.868 -0.046 0.000 1.090 19 T HN 0.173 nan 8.240 nan 0.000 0.496 20 G N 0.771 109.527 108.800 -0.074 0.000 2.527 20 G HA2 -0.091 3.869 3.960 0.000 0.000 0.219 20 G HA3 -0.091 3.869 3.960 0.000 0.000 0.219 20 G C 0.422 175.235 174.900 -0.145 0.000 1.117 20 G CA 0.609 45.652 45.100 -0.094 0.000 0.759 20 G HN 0.557 nan 8.290 nan 0.000 0.556 21 K N -0.779 119.544 120.400 -0.129 0.000 2.087 21 K HA 0.471 4.791 4.320 0.000 0.000 0.255 21 K C -0.980 175.526 176.600 -0.156 0.000 0.988 21 K CA -0.722 55.495 56.287 -0.118 0.000 0.915 21 K CB 1.083 33.535 32.500 -0.081 0.000 1.043 21 K HN 0.140 nan 8.250 nan 0.000 0.457 22 Y N 0.319 120.585 120.300 -0.056 0.000 2.335 22 Y HA 0.141 4.692 4.550 0.000 0.000 0.323 22 Y C 0.607 176.487 175.900 -0.033 0.000 1.224 22 Y CA -0.370 57.726 58.100 -0.007 0.000 1.241 22 Y CB 1.369 39.853 38.460 0.040 0.000 1.235 22 Y HN 0.489 nan 8.280 nan 0.000 0.492 23 T N 0.486 115.160 114.554 0.201 0.000 2.795 23 T HA 0.662 5.012 4.350 0.000 0.000 0.282 23 T C -0.804 173.992 174.700 0.159 0.000 0.980 23 T CA -0.785 61.392 62.100 0.128 0.000 1.012 23 T CB 0.969 69.906 68.868 0.115 0.000 0.936 23 T HN 0.329 nan 8.240 nan 0.000 0.457 24 V N 2.636 122.644 119.914 0.156 0.000 2.623 24 V HA 0.380 4.500 4.120 0.000 0.000 0.304 24 V C 0.114 176.424 176.094 0.359 0.000 1.054 24 V CA -0.962 61.484 62.300 0.243 0.000 0.882 24 V CB 2.161 34.163 31.823 0.298 0.000 1.002 24 V HN 1.081 nan 8.190 nan 0.000 0.424 25 S N 3.694 119.530 115.700 0.227 0.000 2.549 25 S HA 0.341 4.811 4.470 0.000 0.000 0.279 25 S C 0.341 175.050 174.600 0.181 0.000 1.321 25 S CA -0.076 58.238 58.200 0.191 0.000 1.054 25 S CB 0.895 64.139 63.200 0.073 0.000 0.899 25 S HN 0.654 nan 8.310 nan 0.000 0.497 26 F N 2.384 122.353 119.950 0.032 0.000 2.287 26 F HA 0.402 4.929 4.527 0.000 0.000 0.276 26 F C 0.576 176.307 175.800 -0.115 0.000 1.047 26 F CA 0.001 57.928 58.000 -0.121 0.000 1.194 26 F CB 0.055 38.904 39.000 -0.252 0.000 1.118 26 F HN 0.547 nan 8.300 nan 0.000 0.556 27 I N 1.513 122.170 120.570 0.144 0.000 6.907 27 I HA -0.282 3.888 4.170 0.000 0.000 0.126 27 I C 0.781 176.968 176.117 0.118 0.000 1.831 27 I CA 0.252 61.589 61.300 0.061 0.000 2.040 27 I CB -1.194 36.776 38.000 -0.049 0.000 3.562 27 I HN 0.403 nan 8.210 nan 0.000 0.170 28 E N 2.686 123.056 120.200 0.284 0.000 2.171 28 E HA -0.068 4.282 4.350 0.000 0.000 0.197 28 E C 1.551 178.211 176.600 0.099 0.000 0.997 28 E CA 1.132 57.690 56.400 0.264 0.000 0.810 28 E CB 0.025 29.779 29.700 0.090 0.000 0.738 28 E HN 0.925 nan 8.360 nan 0.000 0.467 29 G N 1.915 110.745 108.800 0.051 0.000 2.796 29 G HA2 -0.228 3.732 3.960 0.000 0.000 0.226 29 G HA3 -0.228 3.732 3.960 0.000 0.000 0.226 29 G C -0.821 174.092 174.900 0.022 0.000 1.381 29 G CA -0.074 45.038 45.100 0.019 0.000 0.867 29 G HN 0.280 nan 8.290 nan 0.000 0.552 30 D N -0.464 119.945 120.400 0.015 0.000 2.506 30 D HA 0.802 5.442 4.640 0.000 0.000 0.254 30 D C 1.202 177.511 176.300 0.015 0.000 1.089 30 D CA 0.806 54.815 54.000 0.014 0.000 1.050 30 D CB 0.802 41.610 40.800 0.012 0.000 1.221 30 D HN 2.043 nan 8.370 nan 0.000 0.589 31 G N 0.314 109.120 108.800 0.010 0.000 2.514 31 G HA2 -0.298 3.662 3.960 0.000 0.000 0.265 31 G HA3 -0.298 3.662 3.960 0.000 0.000 0.265 31 G C 0.872 175.775 174.900 0.005 0.000 1.150 31 G CA 0.233 45.337 45.100 0.007 0.000 0.959 31 G HN 1.176 nan 8.290 nan 0.000 0.556 32 I N 0.655 121.228 120.570 0.005 0.000 3.334 32 I HA 0.345 4.515 4.170 0.000 0.000 0.282 32 I C 2.228 178.355 176.117 0.017 0.000 1.313 32 I CA 1.443 62.741 61.300 -0.004 0.000 1.396 32 I CB -0.840 37.141 38.000 -0.030 0.000 1.054 32 I HN 0.732 nan 8.210 nan 0.000 0.495 33 G N 2.694 111.513 108.800 0.031 0.000 2.586 33 G HA2 -0.193 3.767 3.960 0.000 0.000 0.218 33 G HA3 -0.193 3.767 3.960 0.000 0.000 0.218 33 G C -0.422 174.498 174.900 0.034 0.000 1.216 33 G CA 1.276 46.402 45.100 0.042 0.000 0.786 33 G HN 0.379 nan 8.290 nan 0.000 0.583 34 P HA -0.139 nan 4.420 nan 0.000 0.214 34 P C 1.821 179.101 177.300 -0.032 0.000 1.169 34 P CA 2.000 65.089 63.100 -0.020 0.000 0.908 34 P CB -0.224 31.463 31.700 -0.021 0.000 0.791 35 E N -0.554 119.635 120.200 -0.019 0.000 2.051 35 E HA -0.151 4.199 4.350 0.000 0.000 0.192 35 E C 2.230 178.823 176.600 -0.010 0.000 0.991 35 E CA 0.874 57.262 56.400 -0.019 0.000 0.799 35 E CB -1.202 28.488 29.700 -0.016 0.000 0.748 35 E HN 0.195 nan 8.360 nan 0.000 0.449 36 I N 1.313 121.885 120.570 0.003 0.000 2.454 36 I HA -0.238 3.932 4.170 0.000 0.000 0.254 36 I C 1.864 178.003 176.117 0.035 0.000 1.156 36 I CA 0.821 62.133 61.300 0.021 0.000 1.433 36 I CB 0.077 38.101 38.000 0.041 0.000 1.082 36 I HN 0.073 nan 8.210 nan 0.000 0.432 37 S N 0.886 116.601 115.700 0.025 0.000 2.336 37 S HA -0.186 4.284 4.470 0.000 0.000 0.216 37 S C 1.803 176.294 174.600 -0.181 0.000 1.032 37 S CA 1.616 59.829 58.200 0.022 0.000 0.973 37 S CB -0.122 63.077 63.200 -0.001 0.000 0.888 37 S HN 0.477 nan 8.310 nan 0.000 0.455 38 K N 1.421 121.703 120.400 -0.197 0.000 2.283 38 K HA 0.047 4.367 4.320 0.000 0.000 0.202 38 K C 2.005 178.562 176.600 -0.071 0.000 1.048 38 K CA 1.469 57.643 56.287 -0.189 0.000 0.948 38 K CB -0.349 32.069 32.500 -0.136 0.000 0.742 38 K HN 0.191 nan 8.250 nan 0.000 0.458 39 S N 0.303 115.990 115.700 -0.022 0.000 2.370 39 S HA -0.122 4.348 4.470 0.000 0.000 0.226 39 S C 1.821 176.463 174.600 0.070 0.000 1.033 39 S CA 1.479 59.705 58.200 0.043 0.000 1.011 39 S CB -0.315 62.925 63.200 0.067 0.000 0.852 39 S HN 0.271 nan 8.310 nan 0.000 0.457 40 V N 1.421 121.354 119.914 0.031 0.000 2.407 40 V HA -0.050 4.070 4.120 0.000 0.000 0.245 40 V C 2.484 178.619 176.094 0.068 0.000 1.041 40 V CA 1.753 64.077 62.300 0.041 0.000 1.040 40 V CB -0.661 31.128 31.823 -0.057 0.000 0.671 40 V HN 0.424 nan 8.190 nan 0.000 0.455 41 K N 0.319 120.691 120.400 -0.047 0.000 2.032 41 K HA -0.194 4.126 4.320 0.000 0.000 0.209 41 K C 2.268 179.022 176.600 0.257 0.000 1.048 41 K CA 1.557 57.923 56.287 0.131 0.000 0.927 41 K CB -0.215 32.224 32.500 -0.101 0.000 0.712 41 K HN 0.417 nan 8.250 nan 0.000 0.441 42 K N 0.690 121.178 120.400 0.148 0.000 2.002 42 K HA -0.107 4.213 4.320 0.000 0.000 0.209 42 K C 2.164 178.878 176.600 0.190 0.000 1.048 42 K CA 1.407 57.781 56.287 0.144 0.000 0.930 42 K CB -0.303 32.250 32.500 0.089 0.000 0.714 42 K HN 0.139 nan 8.250 nan 0.000 0.438 43 I N 0.419 121.117 120.570 0.212 0.000 2.335 43 I HA -0.277 3.893 4.170 0.000 0.000 0.251 43 I C 2.218 178.524 176.117 0.315 0.000 1.129 43 I CA 1.219 62.657 61.300 0.230 0.000 1.402 43 I CB -0.289 37.858 38.000 0.244 0.000 1.069 43 I HN 0.013 nan 8.210 nan 0.000 0.424 44 F N 0.924 120.977 119.950 0.171 0.000 2.128 44 F HA -0.216 4.311 4.527 0.000 0.000 0.295 44 F C 2.995 178.867 175.800 0.120 0.000 1.100 44 F CA 1.565 59.675 58.000 0.185 0.000 1.260 44 F CB -0.906 38.300 39.000 0.343 0.000 1.009 44 F HN 0.076 nan 8.300 nan 0.000 0.476 45 S N 0.424 116.304 115.700 0.301 0.000 2.369 45 S HA -0.303 4.167 4.470 0.000 0.000 0.225 45 S C 2.380 177.041 174.600 0.100 0.000 1.043 45 S CA 1.854 60.151 58.200 0.161 0.000 1.074 45 S CB -0.950 62.338 63.200 0.147 0.000 0.962 45 S HN 0.312 nan 8.310 nan 0.000 0.433 46 A N 1.646 124.526 122.820 0.101 0.000 1.917 46 A HA 0.128 4.448 4.320 0.000 0.000 0.219 46 A C 2.417 180.030 177.584 0.049 0.000 1.182 46 A CA 2.141 54.217 52.037 0.065 0.000 0.633 46 A CB -1.440 17.596 19.000 0.060 0.000 0.819 46 A HN 1.175 nan 8.150 nan 0.000 0.448 47 A N -1.282 121.568 122.820 0.050 0.000 2.238 47 A HA 0.240 4.560 4.320 0.000 0.000 0.208 47 A C 0.626 178.266 177.584 0.093 0.000 1.177 47 A CA 0.560 52.625 52.037 0.046 0.000 0.804 47 A CB -0.405 18.611 19.000 0.026 0.000 0.823 47 A HN 0.585 nan 8.150 nan 0.000 0.482 48 N N -1.058 117.678 118.700 0.061 0.000 2.756 48 N HA -0.128 4.613 4.740 0.000 0.000 0.248 48 N C -0.027 175.489 175.510 0.009 0.000 1.062 48 N CA 1.027 54.112 53.050 0.059 0.000 0.696 48 N CB -2.508 36.031 38.487 0.086 0.000 0.946 48 N HN 0.837 nan 8.380 nan 0.000 0.548 49 V N -2.279 117.549 119.914 -0.143 0.000 2.572 49 V HA 0.349 4.469 4.120 0.000 0.000 0.291 49 V C -1.398 174.548 176.094 -0.247 0.000 1.039 49 V CA -1.313 60.735 62.300 -0.420 0.000 1.055 49 V CB 0.847 32.369 31.823 -0.501 0.000 0.969 49 V HN -0.062 nan 8.190 nan 0.000 0.482 50 P HA 0.307 nan 4.420 nan 0.000 0.271 50 P C -0.418 176.870 177.300 -0.021 0.000 1.601 50 P CA 0.748 63.809 63.100 -0.065 0.000 0.856 50 P CB -0.512 31.225 31.700 0.061 0.000 1.820 51 I N 0.867 121.348 120.570 -0.148 0.000 2.534 51 I HA 0.222 4.392 4.170 0.000 0.000 0.288 51 I C 0.220 176.065 176.117 -0.453 0.000 1.077 51 I CA -0.890 60.246 61.300 -0.274 0.000 1.051 51 I CB 2.675 40.437 38.000 -0.398 0.000 1.234 51 I HN 0.011 nan 8.210 nan 0.000 0.425 52 E N 5.303 125.286 120.200 -0.362 0.000 2.183 52 E HA 0.372 4.722 4.350 0.000 0.000 0.271 52 E C -1.849 174.596 176.600 -0.258 0.000 0.919 52 E CA -0.804 55.410 56.400 -0.309 0.000 0.781 52 E CB 1.541 31.179 29.700 -0.103 0.000 1.140 52 E HN 0.415 nan 8.360 nan 0.000 0.402 53 W N 1.862 123.205 121.300 0.071 0.000 2.338 53 W HA 0.222 4.882 4.660 0.000 0.000 0.307 53 W C 0.313 176.870 176.519 0.063 0.000 1.167 53 W CA -0.667 56.725 57.345 0.078 0.000 1.208 53 W CB 1.219 30.690 29.460 0.019 0.000 1.228 53 W HN 0.611 nan 8.180 nan 0.000 0.499 54 E N 3.177 123.592 120.200 0.357 0.000 2.731 54 E HA 0.129 4.479 4.350 0.000 0.000 0.220 54 E C 0.078 176.803 176.600 0.208 0.000 1.087 54 E CA -0.324 56.208 56.400 0.221 0.000 1.020 54 E CB 0.200 29.999 29.700 0.165 0.000 1.339 54 E HN 0.382 nan 8.360 nan 0.000 0.444 55 S N 1.717 117.530 115.700 0.188 0.000 2.549 55 S HA 0.159 4.629 4.470 0.000 0.000 0.286 55 S C 0.286 174.955 174.600 0.115 0.000 1.314 55 S CA -0.478 57.817 58.200 0.159 0.000 1.062 55 S CB 0.101 63.345 63.200 0.073 0.000 0.865 55 S HN 0.509 nan 8.310 nan 0.000 0.498 56 C N 1.390 120.755 119.300 0.110 0.000 3.171 56 C HA 0.833 5.293 4.460 0.000 0.000 0.308 56 C C -0.905 174.128 174.990 0.071 0.000 1.334 56 C CA -1.024 58.044 59.018 0.084 0.000 1.473 56 C CB 0.887 28.679 27.740 0.087 0.000 1.866 56 C HN 0.880 nan 8.230 nan 0.000 0.465 57 D N 0.279 120.716 120.400 0.062 0.000 2.344 57 D HA 0.526 5.166 4.640 0.000 0.000 0.239 57 D C 0.621 176.952 176.300 0.053 0.000 1.064 57 D CA -0.621 53.410 54.000 0.052 0.000 0.829 57 D CB 1.774 42.601 40.800 0.045 0.000 1.129 57 D HN 0.695 nan 8.370 nan 0.000 0.506 58 V N 1.030 120.971 119.914 0.046 0.000 3.596 58 V HA 0.264 4.384 4.120 0.000 0.000 0.289 58 V C 0.750 176.861 176.094 0.028 0.000 1.336 58 V CA -0.566 61.761 62.300 0.044 0.000 1.137 58 V CB -0.655 31.195 31.823 0.046 0.000 0.966 58 V HN 0.411 nan 8.190 nan 0.000 0.428 59 S N 3.631 119.352 115.700 0.034 0.000 2.673 59 S HA 0.182 4.652 4.470 0.000 0.000 0.308 59 S C -2.047 172.578 174.600 0.041 0.000 1.246 59 S CA 0.026 58.251 58.200 0.042 0.000 1.077 59 S CB 0.256 63.486 63.200 0.050 0.000 0.814 59 S HN 0.472 nan 8.310 nan 0.000 0.503 60 P HA 0.301 nan 4.420 nan 0.000 0.279 60 P C -0.126 177.201 177.300 0.044 0.000 1.239 60 P CA -0.387 62.691 63.100 -0.036 0.000 0.789 60 P CB 0.447 32.059 31.700 -0.147 0.000 0.933 61 I N 1.249 121.809 120.570 -0.018 0.000 3.468 61 I HA 0.300 4.470 4.170 0.000 0.000 0.299 61 I C 0.400 176.515 176.117 -0.004 0.000 1.141 61 I CA -0.343 61.011 61.300 0.091 0.000 0.950 61 I CB 0.292 38.315 38.000 0.039 0.000 1.522 61 I HN 0.222 nan 8.210 nan 0.000 0.699 62 F N 0.958 120.910 119.950 0.002 0.000 2.541 62 F HA 0.259 4.786 4.527 0.000 0.000 0.368 62 F C -0.306 175.494 175.800 -0.000 0.000 1.530 62 F CA -0.446 57.556 58.000 0.004 0.000 1.102 62 F CB 0.923 39.926 39.000 0.006 0.000 1.382 62 F HN -0.048 nan 8.300 nan 0.000 0.541 63 V N 2.148 122.106 119.914 0.075 0.000 2.452 63 V HA -0.101 4.019 4.120 0.000 0.000 0.286 63 V C 0.395 176.515 176.094 0.043 0.000 0.995 63 V CA 0.801 63.129 62.300 0.046 0.000 1.116 63 V CB -0.762 31.066 31.823 0.008 0.000 0.954 63 V HN 0.835 nan 8.190 nan 0.000 0.473 64 N N 3.978 122.711 118.700 0.055 0.000 2.816 64 N HA -0.198 4.542 4.740 0.000 0.000 0.247 64 N C 1.132 176.679 175.510 0.061 0.000 1.100 64 N CA 0.514 53.590 53.050 0.043 0.000 0.687 64 N CB -1.236 37.264 38.487 0.022 0.000 1.003 64 N HN 1.167 nan 8.380 nan 0.000 0.554 65 G N -0.499 108.367 108.800 0.109 0.000 2.451 65 G HA2 -0.383 3.577 3.960 0.000 0.000 0.253 65 G HA3 -0.383 3.577 3.960 0.000 0.000 0.253 65 G C 0.211 175.229 174.900 0.196 0.000 1.033 65 G CA 0.722 45.910 45.100 0.146 0.000 0.633 65 G HN 0.579 nan 8.290 nan 0.000 0.537 66 L N 3.179 124.460 121.223 0.097 0.000 2.313 66 L HA 0.573 4.913 4.340 0.000 0.000 0.282 66 L C 1.028 177.833 176.870 -0.110 0.000 1.092 66 L CA 0.810 55.672 54.840 0.037 0.000 0.831 66 L CB 0.262 42.328 42.059 0.012 0.000 1.159 66 L HN 0.523 nan 8.230 nan 0.000 0.442 67 T N 2.700 117.085 114.554 -0.281 0.000 2.829 67 T HA 0.199 4.549 4.350 0.000 0.000 0.293 67 T C 0.337 174.812 174.700 -0.374 0.000 0.970 67 T CA -0.204 61.496 62.100 -0.666 0.000 1.168 67 T CB -0.075 68.308 68.868 -0.807 0.000 0.911 67 T HN 0.779 nan 8.240 nan 0.000 0.535 68 T N 4.273 118.626 114.554 -0.336 0.000 2.949 68 T HA 0.611 4.961 4.350 0.000 0.000 0.287 68 T C -0.184 174.408 174.700 -0.180 0.000 1.034 68 T CA -0.739 61.240 62.100 -0.202 0.000 1.018 68 T CB 1.226 70.017 68.868 -0.127 0.000 1.135 68 T HN 0.859 nan 8.240 nan 0.000 0.532 69 I N 1.665 122.151 120.570 -0.141 0.000 2.377 69 I HA 0.524 4.694 4.170 0.000 0.000 0.293 69 I C -2.729 173.360 176.117 -0.047 0.000 0.987 69 I CA -2.464 58.782 61.300 -0.090 0.000 1.185 69 I CB 1.121 39.067 38.000 -0.089 0.000 1.341 69 I HN 0.295 nan 8.210 nan 0.000 0.455 70 P HA -0.004 nan 4.420 nan 0.000 0.264 70 P C -0.218 177.100 177.300 0.030 0.000 1.173 70 P CA 0.389 63.499 63.100 0.018 0.000 0.761 70 P CB 0.505 32.226 31.700 0.035 0.000 0.794 71 D N 4.041 124.458 120.400 0.028 0.000 2.104 71 D HA -0.130 4.510 4.640 0.000 0.000 0.194 71 D C -0.625 175.710 176.300 0.059 0.000 0.994 71 D CA 1.777 55.800 54.000 0.039 0.000 0.830 71 D CB -1.611 39.207 40.800 0.031 0.000 0.959 71 D HN 0.378 nan 8.370 nan 0.000 0.452 72 P HA -0.230 nan 4.420 nan 0.000 0.218 72 P C 1.082 178.432 177.300 0.084 0.000 1.165 72 P CA 2.479 65.617 63.100 0.064 0.000 0.922 72 P CB -0.129 31.605 31.700 0.056 0.000 0.794 73 A N -1.307 121.569 122.820 0.094 0.000 1.968 73 A HA -0.099 4.221 4.320 0.000 0.000 0.217 73 A C 2.330 180.036 177.584 0.202 0.000 1.169 73 A CA 1.461 53.574 52.037 0.128 0.000 0.638 73 A CB -1.507 17.567 19.000 0.124 0.000 0.812 73 A HN 0.034 nan 8.150 nan 0.000 0.446 74 V N 0.452 120.485 119.914 0.198 0.000 2.237 74 V HA -0.279 3.841 4.120 0.000 0.000 0.245 74 V C 2.754 178.989 176.094 0.234 0.000 1.046 74 V CA 2.062 64.524 62.300 0.270 0.000 1.007 74 V CB -0.865 31.019 31.823 0.102 0.000 0.638 74 V HN 0.587 nan 8.190 nan 0.000 0.445 75 Q N 0.059 119.944 119.800 0.142 0.000 2.077 75 Q HA -0.237 4.103 4.340 0.000 0.000 0.206 75 Q C 2.518 178.587 176.000 0.114 0.000 0.989 75 Q CA 2.222 58.094 55.803 0.115 0.000 0.853 75 Q CB -1.068 27.720 28.738 0.083 0.000 0.907 75 Q HN 0.640 nan 8.270 nan 0.000 0.418 76 S N 0.480 116.245 115.700 0.109 0.000 2.359 76 S HA -0.118 4.352 4.470 0.000 0.000 0.224 76 S C 2.017 176.665 174.600 0.079 0.000 1.035 76 S CA 1.011 59.268 58.200 0.094 0.000 1.018 76 S CB -0.172 63.084 63.200 0.093 0.000 0.876 76 S HN 0.364 nan 8.310 nan 0.000 0.448 77 I N 0.968 121.574 120.570 0.060 0.000 2.500 77 I HA -0.081 4.089 4.170 0.000 0.000 0.252 77 I C 2.358 178.452 176.117 -0.038 0.000 1.142 77 I CA 1.285 62.537 61.300 -0.080 0.000 1.451 77 I CB -0.569 37.198 38.000 -0.387 0.000 1.093 77 I HN 0.372 nan 8.210 nan 0.000 0.430 78 T N 0.439 115.062 114.554 0.114 0.000 2.904 78 T HA -0.149 4.201 4.350 0.000 0.000 0.267 78 T C 1.804 176.572 174.700 0.113 0.000 1.059 78 T CA 0.899 63.090 62.100 0.152 0.000 1.137 78 T CB -0.053 68.939 68.868 0.207 0.000 0.879 78 T HN 0.291 nan 8.240 nan 0.000 0.467 79 K N 1.817 122.279 120.400 0.103 0.000 1.969 79 K HA -0.070 4.250 4.320 0.000 0.000 0.220 79 K C 0.239 176.905 176.600 0.111 0.000 1.040 79 K CA 0.979 57.323 56.287 0.095 0.000 0.981 79 K CB -0.281 32.271 32.500 0.087 0.000 0.746 79 K HN 0.251 nan 8.250 nan 0.000 0.444 80 N N 2.735 121.506 118.700 0.119 0.000 2.440 80 N HA -0.059 4.681 4.740 0.000 0.000 0.265 80 N C 0.377 175.993 175.510 0.176 0.000 1.239 80 N CA 0.327 53.477 53.050 0.167 0.000 0.909 80 N CB 0.544 39.125 38.487 0.156 0.000 1.066 80 N HN 0.296 nan 8.380 nan 0.000 0.474 81 L N 1.387 122.782 121.223 0.286 0.000 2.713 81 L HA 0.100 4.441 4.340 0.000 0.000 0.245 81 L C -0.032 176.969 176.870 0.218 0.000 1.169 81 L CA 0.086 55.090 54.840 0.272 0.000 0.962 81 L CB -0.182 42.088 42.059 0.352 0.000 1.161 81 L HN 0.261 nan 8.230 nan 0.000 0.427 82 V N -0.800 119.190 119.914 0.126 0.000 3.000 82 V HA 0.756 4.876 4.120 0.000 0.000 0.300 82 V C -0.882 175.230 176.094 0.029 0.000 1.251 82 V CA -0.671 61.669 62.300 0.067 0.000 0.972 82 V CB 2.213 34.027 31.823 -0.016 0.000 1.065 82 V HN 0.104 nan 8.190 nan 0.000 0.431 83 A N 3.383 126.209 122.820 0.010 0.000 2.556 83 A HA 0.965 5.285 4.320 0.000 0.000 0.294 83 A C -1.848 175.708 177.584 -0.047 0.000 1.091 83 A CA -0.567 51.447 52.037 -0.038 0.000 0.704 83 A CB 1.955 20.872 19.000 -0.138 0.000 1.300 83 A HN 1.255 nan 8.150 nan 0.000 0.406 84 L N 1.646 122.742 121.223 -0.213 0.000 2.454 84 L HA 0.506 4.846 4.340 0.000 0.000 0.258 84 L C -0.150 176.359 176.870 -0.603 0.000 1.025 84 L CA -0.224 54.394 54.840 -0.370 0.000 0.901 84 L CB 0.710 42.449 42.059 -0.534 0.000 1.210 84 L HN 0.702 nan 8.230 nan 0.000 0.457 85 K N 2.718 122.899 120.400 -0.365 0.000 2.143 85 K HA 0.833 5.153 4.320 0.000 0.000 0.272 85 K C 0.245 176.677 176.600 -0.280 0.000 1.001 85 K CA -0.445 55.650 56.287 -0.319 0.000 0.915 85 K CB 1.594 33.981 32.500 -0.187 0.000 1.047 85 K HN 0.462 nan 8.250 nan 0.000 0.458 86 G N 2.027 110.694 108.800 -0.220 0.000 2.509 86 G HA2 0.400 4.361 3.960 0.000 0.000 0.269 86 G HA3 0.400 4.361 3.960 0.000 0.000 0.269 86 G C -2.502 172.331 174.900 -0.113 0.000 1.416 86 G CA -1.431 43.586 45.100 -0.139 0.000 1.052 86 G HN 0.545 nan 8.290 nan 0.000 0.542 87 P HA 0.470 nan 4.420 nan 0.000 0.282 87 P C -1.055 176.231 177.300 -0.023 0.000 1.249 87 P CA -0.382 62.684 63.100 -0.056 0.000 0.806 87 P CB 1.348 33.057 31.700 0.016 0.000 0.984 88 L N 0.059 121.266 121.223 -0.026 0.000 2.350 88 L HA 0.910 5.250 4.340 0.000 0.000 0.260 88 L C 0.336 177.202 176.870 -0.006 0.000 1.015 88 L CA -1.541 53.292 54.840 -0.011 0.000 0.821 88 L CB 0.117 42.169 42.059 -0.012 0.000 1.370 88 L HN 0.318 nan 8.230 nan 0.000 0.416 89 A N -0.226 122.596 122.820 0.002 0.000 2.311 89 A HA 0.694 5.014 4.320 0.000 0.000 0.272 89 A C 0.078 177.664 177.584 0.003 0.000 1.438 89 A CA 0.004 52.043 52.037 0.004 0.000 0.819 89 A CB -0.244 18.762 19.000 0.009 0.000 1.336 89 A HN 0.773 nan 8.150 nan 0.000 0.528 90 T N 1.968 116.526 114.554 0.007 0.000 2.842 90 T HA 0.536 4.886 4.350 0.000 0.000 0.308 90 T C -2.124 172.591 174.700 0.025 0.000 1.041 90 T CA -0.522 61.584 62.100 0.009 0.000 0.964 90 T CB 0.587 69.455 68.868 0.001 0.000 0.972 90 T HN 0.593 nan 8.240 nan 0.000 0.460 97 R N 1.914 122.371 120.500 -0.072 0.000 2.494 97 R HA 0.307 4.648 4.340 0.000 0.000 0.305 97 R C -0.711 175.518 176.300 -0.118 0.000 0.959 97 R CA 0.004 56.014 56.100 -0.151 0.000 0.864 97 R CB 1.482 31.714 30.300 -0.112 0.000 1.159 97 R HN 0.121 nan 8.270 nan 0.000 0.446 98 S N 3.994 119.623 115.700 -0.120 0.000 2.810 98 S HA -0.118 4.352 4.470 0.000 0.000 0.329 98 S C 1.321 175.872 174.600 -0.082 0.000 1.231 98 S CA -0.042 58.103 58.200 -0.090 0.000 1.042 98 S CB 0.038 63.184 63.200 -0.090 0.000 0.756 98 S HN 0.617 nan 8.310 nan 0.000 0.504 99 L N 5.896 127.080 121.223 -0.065 0.000 2.046 99 L HA -0.057 4.283 4.340 0.000 0.000 0.208 99 L C 1.860 178.695 176.870 -0.057 0.000 1.077 99 L CA 2.096 56.898 54.840 -0.063 0.000 0.747 99 L CB -0.939 41.097 42.059 -0.039 0.000 0.896 99 L HN 0.740 nan 8.230 nan 0.000 0.432 100 N N -0.720 117.949 118.700 -0.052 0.000 2.309 100 N HA -0.144 4.596 4.740 0.000 0.000 0.182 100 N C 1.730 177.210 175.510 -0.049 0.000 1.018 100 N CA 1.099 54.120 53.050 -0.049 0.000 0.876 100 N CB -0.359 38.096 38.487 -0.054 0.000 0.972 100 N HN 0.346 nan 8.380 nan 0.000 0.434 101 L N 0.867 122.056 121.223 -0.057 0.000 2.068 101 L HA -0.045 4.296 4.340 0.000 0.000 0.204 101 L C 1.340 178.173 176.870 -0.061 0.000 1.076 101 L CA 1.696 56.503 54.840 -0.054 0.000 0.753 101 L CB -1.347 40.674 42.059 -0.063 0.000 0.910 101 L HN 0.254 nan 8.230 nan 0.000 0.439 102 T N -1.657 112.848 114.554 -0.082 0.000 3.098 102 T HA -0.113 4.237 4.350 0.000 0.000 0.266 102 T C 1.824 176.458 174.700 -0.111 0.000 1.145 102 T CA 0.390 62.426 62.100 -0.106 0.000 1.092 102 T CB -0.245 68.541 68.868 -0.136 0.000 0.908 102 T HN 0.145 nan 8.240 nan 0.000 0.526 103 L N 0.965 122.151 121.223 -0.061 0.000 2.131 103 L HA 0.282 4.622 4.340 0.000 0.000 0.206 103 L C 2.603 179.503 176.870 0.049 0.000 1.087 103 L CA 1.262 56.105 54.840 0.006 0.000 0.767 103 L CB -0.490 41.593 42.059 0.041 0.000 0.917 103 L HN 0.144 nan 8.230 nan 0.000 0.441 104 R N -1.007 119.496 120.500 0.005 0.000 2.119 104 R HA -0.057 4.283 4.340 0.000 0.000 0.222 104 R C 2.114 178.419 176.300 0.008 0.000 1.088 104 R CA 0.766 56.876 56.100 0.015 0.000 0.984 104 R CB -0.116 30.175 30.300 -0.015 0.000 0.884 104 R HN 0.258 nan 8.270 nan 0.000 0.447 105 K N 0.184 120.563 120.400 -0.036 0.000 2.155 105 K HA -0.068 4.252 4.320 0.000 0.000 0.203 105 K C 1.999 178.545 176.600 -0.090 0.000 1.052 105 K CA 1.719 57.979 56.287 -0.044 0.000 0.948 105 K CB 0.055 32.523 32.500 -0.054 0.000 0.728 105 K HN 0.254 nan 8.250 nan 0.000 0.448 106 T N -2.346 112.084 114.554 -0.206 0.000 3.088 106 T HA 0.019 4.369 4.350 0.000 0.000 0.259 106 T C 1.182 175.580 174.700 -0.503 0.000 1.122 106 T CA 0.506 62.370 62.100 -0.393 0.000 1.095 106 T CB -0.073 68.441 68.868 -0.590 0.000 0.930 106 T HN 0.079 nan 8.240 nan 0.000 0.508 107 F N 0.722 120.670 119.950 -0.004 0.000 2.729 107 F HA 0.477 5.004 4.527 0.000 0.000 0.315 107 F C 1.680 177.491 175.800 0.019 0.000 1.102 107 F CA -0.520 57.482 58.000 0.002 0.000 1.204 107 F CB 0.738 39.723 39.000 -0.025 0.000 1.052 107 F HN 0.287 nan 8.300 nan 0.000 0.551 108 G N 2.129 111.030 108.800 0.167 0.000 2.249 108 G HA2 -0.305 3.655 3.960 0.000 0.000 0.273 108 G HA3 -0.305 3.655 3.960 0.000 0.000 0.273 108 G C 0.047 175.045 174.900 0.162 0.000 1.036 108 G CA -0.168 45.042 45.100 0.182 0.000 0.824 108 G HN 0.294 nan 8.290 nan 0.000 0.504 109 L N -0.480 120.776 121.223 0.055 0.000 2.367 109 L HA 0.559 4.899 4.340 0.000 0.000 0.275 109 L C 1.442 178.269 176.870 -0.072 0.000 1.129 109 L CA -0.343 54.418 54.840 -0.132 0.000 0.839 109 L CB 0.338 42.304 42.059 -0.155 0.000 1.133 109 L HN 0.321 nan 8.230 nan 0.000 0.453 110 F N 0.255 120.117 119.950 -0.148 0.000 2.925 110 F HA 0.655 5.182 4.527 0.000 0.000 0.355 110 F C 0.204 175.898 175.800 -0.176 0.000 1.073 110 F CA -0.767 57.153 58.000 -0.134 0.000 1.127 110 F CB 0.143 39.077 39.000 -0.110 0.000 1.123 110 F HN 0.263 nan 8.300 nan 0.000 0.551 111 A N 1.295 123.839 122.820 -0.460 0.000 2.375 111 A HA 0.608 4.928 4.320 0.000 0.000 0.295 111 A C -1.536 175.796 177.584 -0.420 0.000 1.066 111 A CA -0.563 51.259 52.037 -0.358 0.000 0.722 111 A CB 0.621 19.330 19.000 -0.485 0.000 1.206 111 A HN 0.185 nan 8.150 nan 0.000 0.435 112 N N 1.422 119.955 118.700 -0.278 0.000 2.419 112 N HA 0.490 5.230 4.740 0.000 0.000 0.264 112 N C -0.929 174.426 175.510 -0.258 0.000 1.031 112 N CA 0.019 52.909 53.050 -0.266 0.000 0.951 112 N CB 1.246 39.620 38.487 -0.187 0.000 1.101 112 N HN 0.321 nan 8.380 nan 0.000 0.488 113 V N 4.781 124.522 119.914 -0.289 0.000 2.347 113 V HA 0.514 4.634 4.120 0.000 0.000 0.280 113 V C 0.107 176.100 176.094 -0.168 0.000 1.021 113 V CA -0.687 61.457 62.300 -0.259 0.000 0.847 113 V CB 0.858 32.486 31.823 -0.325 0.000 0.990 113 V HN 0.493 nan 8.190 nan 0.000 0.444 114 R N 5.454 125.876 120.500 -0.130 0.000 2.435 114 R HA 0.496 4.836 4.340 0.000 0.000 0.308 114 R C -3.018 173.256 176.300 -0.043 0.000 0.975 114 R CA -1.704 54.349 56.100 -0.078 0.000 0.867 114 R CB 2.759 33.011 30.300 -0.080 0.000 1.171 114 R HN 0.425 nan 8.270 nan 0.000 0.470 115 P HA 0.487 nan 4.420 nan 0.000 0.296 115 P C -1.432 175.883 177.300 0.025 0.000 1.310 115 P CA -0.825 62.293 63.100 0.030 0.000 0.900 115 P CB 2.009 33.752 31.700 0.072 0.000 1.111 116 A N 2.272 125.108 122.820 0.027 0.000 2.457 116 A HA 0.587 4.907 4.320 0.000 0.000 0.283 116 A C -0.626 176.986 177.584 0.046 0.000 1.166 116 A CA -0.554 51.500 52.037 0.029 0.000 0.740 116 A CB 0.670 19.674 19.000 0.005 0.000 1.181 116 A HN 0.442 nan 8.150 nan 0.000 0.446 117 K N 1.626 122.063 120.400 0.061 0.000 2.316 117 K HA 0.603 4.923 4.320 0.000 0.000 0.251 117 K C -0.214 176.438 176.600 0.087 0.000 0.934 117 K CA -0.473 55.857 56.287 0.072 0.000 0.802 117 K CB 1.652 34.196 32.500 0.074 0.000 1.171 117 K HN 0.610 nan 8.250 nan 0.000 0.426 118 S N 2.672 118.428 115.700 0.093 0.000 2.563 118 S HA 0.096 4.566 4.470 0.000 0.000 0.284 118 S C 0.116 174.788 174.600 0.121 0.000 1.331 118 S CA -0.264 58.004 58.200 0.113 0.000 1.047 118 S CB 0.201 63.461 63.200 0.099 0.000 0.859 118 S HN 0.333 nan 8.310 nan 0.000 0.514 119 I N 2.890 123.558 120.570 0.164 0.000 2.359 119 I HA 0.225 4.395 4.170 0.000 0.000 0.294 119 I C 0.638 176.852 176.117 0.162 0.000 0.987 119 I CA -0.708 60.690 61.300 0.163 0.000 1.225 119 I CB 1.206 39.317 38.000 0.185 0.000 1.366 119 I HN 0.551 nan 8.210 nan 0.000 0.466 120 E N 4.174 124.449 120.200 0.125 0.000 2.415 120 E HA 0.222 4.572 4.350 0.000 0.000 0.260 120 E C 1.004 177.683 176.600 0.131 0.000 1.016 120 E CA 0.535 56.999 56.400 0.107 0.000 0.924 120 E CB 0.595 30.345 29.700 0.083 0.000 0.961 120 E HN 0.895 nan 8.360 nan 0.000 0.459 121 G N 3.548 112.421 108.800 0.122 0.000 2.141 121 G HA2 -0.293 3.667 3.960 0.000 0.000 0.242 121 G HA3 -0.293 3.667 3.960 0.000 0.000 0.242 121 G C -0.230 174.796 174.900 0.210 0.000 0.982 121 G CA 0.087 45.266 45.100 0.131 0.000 0.662 121 G HN 0.425 nan 8.290 nan 0.000 0.527 122 F N 1.058 121.031 119.950 0.039 0.000 2.577 122 F HA 0.743 5.270 4.527 0.000 0.000 0.344 122 F C -0.196 175.623 175.800 0.032 0.000 1.145 122 F CA -1.976 56.044 58.000 0.034 0.000 0.996 122 F CB 1.523 40.544 39.000 0.035 0.000 1.248 122 F HN -0.077 nan 8.300 nan 0.000 0.447 123 K N 4.125 124.254 120.400 -0.451 0.000 2.285 123 K HA 0.413 4.733 4.320 0.000 0.000 0.286 123 K C -0.028 176.243 176.600 -0.548 0.000 1.072 123 K CA -0.048 56.020 56.287 -0.365 0.000 0.913 123 K CB 0.598 32.977 32.500 -0.203 0.000 1.067 123 K HN 0.743 nan 8.250 nan 0.000 0.479 124 T N -0.678 113.668 114.554 -0.347 0.000 2.905 124 T HA 0.282 4.632 4.350 0.000 0.000 0.283 124 T C 0.996 175.623 174.700 -0.121 0.000 1.031 124 T CA -0.595 61.368 62.100 -0.228 0.000 1.002 124 T CB 1.191 70.011 68.868 -0.080 0.000 1.200 124 T HN 0.407 nan 8.240 nan 0.000 0.560 125 T N -0.354 114.138 114.554 -0.103 0.000 2.867 125 T HA 0.044 4.394 4.350 0.000 0.000 0.268 125 T C 0.017 174.518 174.700 -0.331 0.000 1.057 125 T CA 1.288 63.244 62.100 -0.240 0.000 1.136 125 T CB -0.585 68.075 68.868 -0.346 0.000 0.874 125 T HN 0.597 nan 8.240 nan 0.000 0.466 126 Y N 1.559 121.847 120.300 -0.021 0.000 2.334 126 Y HA 0.481 5.031 4.550 0.000 0.000 0.328 126 Y C 0.634 176.534 175.900 -0.000 0.000 1.130 126 Y CA -1.065 57.033 58.100 -0.003 0.000 1.163 126 Y CB 0.953 39.418 38.460 0.009 0.000 1.207 126 Y HN 0.062 nan 8.280 nan 0.000 0.471 127 E N 0.727 121.017 120.200 0.149 0.000 2.299 127 E HA 0.311 4.661 4.350 0.000 0.000 0.265 127 E C -0.756 175.901 176.600 0.094 0.000 0.911 127 E CA -1.110 55.344 56.400 0.089 0.000 0.789 127 E CB 1.675 31.400 29.700 0.041 0.000 1.246 127 E HN 0.717 nan 8.360 nan 0.000 0.427 128 N N -0.711 118.034 118.700 0.075 0.000 2.714 128 N HA -0.199 4.541 4.740 0.000 0.000 0.250 128 N C -0.335 175.223 175.510 0.080 0.000 1.117 128 N CA 0.474 53.566 53.050 0.070 0.000 0.719 128 N CB -1.126 37.397 38.487 0.060 0.000 1.081 128 N HN 0.268 nan 8.380 nan 0.000 0.557 129 V N 0.378 120.345 119.914 0.088 0.000 2.427 129 V HA 0.319 4.439 4.120 0.000 0.000 0.268 129 V C -0.242 175.896 176.094 0.072 0.000 1.046 129 V CA 0.049 62.397 62.300 0.080 0.000 0.970 129 V CB 1.407 33.271 31.823 0.068 0.000 1.001 129 V HN 0.191 nan 8.190 nan 0.000 0.476 130 D N 6.337 126.781 120.400 0.074 0.000 2.402 130 D HA 0.427 5.067 4.640 0.000 0.000 0.252 130 D C -1.004 175.342 176.300 0.077 0.000 1.294 130 D CA -0.174 53.869 54.000 0.072 0.000 0.948 130 D CB 1.084 41.927 40.800 0.071 0.000 1.202 130 D HN 0.597 nan 8.370 nan 0.000 0.561 131 L N 2.146 123.405 121.223 0.061 0.000 2.354 131 L HA 0.702 5.042 4.340 0.000 0.000 0.269 131 L C -0.570 176.329 176.870 0.048 0.000 1.005 131 L CA -1.139 53.731 54.840 0.049 0.000 0.819 131 L CB 2.540 44.600 42.059 0.002 0.000 1.311 131 L HN 0.031 nan 8.230 nan 0.000 0.423 132 V N 3.565 123.510 119.914 0.051 0.000 2.686 132 V HA 0.532 4.652 4.120 0.000 0.000 0.306 132 V C -0.839 175.257 176.094 0.003 0.000 1.065 132 V CA -0.478 61.850 62.300 0.047 0.000 0.894 132 V CB 2.412 34.309 31.823 0.124 0.000 1.004 132 V HN 0.553 nan 8.190 nan 0.000 0.424 133 L N 5.669 126.867 121.223 -0.041 0.000 2.436 133 L HA 0.726 5.066 4.340 0.000 0.000 0.268 133 L C -1.680 175.136 176.870 -0.091 0.000 0.974 133 L CA -0.504 54.300 54.840 -0.059 0.000 0.826 133 L CB 1.905 43.924 42.059 -0.067 0.000 1.291 133 L HN 0.556 nan 8.230 nan 0.000 0.406 134 I N 4.746 125.272 120.570 -0.073 0.000 2.377 134 I HA 0.507 4.677 4.170 0.000 0.000 0.293 134 I C -0.155 175.935 176.117 -0.044 0.000 0.987 134 I CA -0.058 61.193 61.300 -0.082 0.000 1.185 134 I CB 1.611 39.590 38.000 -0.035 0.000 1.341 134 I HN 0.547 nan 8.210 nan 0.000 0.455 135 R N 5.115 125.569 120.500 -0.075 0.000 2.534 135 R HA 0.378 4.718 4.340 0.000 0.000 0.301 135 R C -0.670 175.598 176.300 -0.054 0.000 0.961 135 R CA -0.668 55.391 56.100 -0.068 0.000 0.871 135 R CB 1.364 31.598 30.300 -0.109 0.000 1.170 135 R HN 0.470 nan 8.270 nan 0.000 0.446 136 E N 2.804 122.992 120.200 -0.021 0.000 2.351 136 E HA -0.033 4.317 4.350 0.000 0.000 0.266 136 E C -0.762 175.796 176.600 -0.072 0.000 1.031 136 E CA 0.270 56.675 56.400 0.007 0.000 0.911 136 E CB 0.773 30.494 29.700 0.035 0.000 0.986 136 E HN 0.555 nan 8.360 nan 0.000 0.446 137 N N 2.767 121.450 118.700 -0.028 0.000 2.416 137 N HA 0.138 4.878 4.740 0.000 0.000 0.267 137 N C -0.203 175.306 175.510 -0.002 0.000 1.294 137 N CA 0.024 53.043 53.050 -0.051 0.000 0.891 137 N CB 0.688 39.130 38.487 -0.074 0.000 1.238 137 N HN 0.264 nan 8.380 nan 0.000 0.508 138 T N -1.047 113.513 114.554 0.010 0.000 3.221 138 T HA 0.136 4.486 4.350 0.000 0.000 0.250 138 T C 0.673 175.382 174.700 0.014 0.000 0.988 138 T CA 0.417 62.537 62.100 0.033 0.000 1.163 138 T CB 1.040 69.941 68.868 0.056 0.000 1.098 138 T HN 0.415 nan 8.240 nan 0.000 0.422 139 E N -0.214 119.980 120.200 -0.009 0.000 3.530 139 E HA 0.639 4.989 4.350 0.000 0.000 0.175 139 E C 0.848 177.409 176.600 -0.065 0.000 0.861 139 E CA -0.532 55.859 56.400 -0.015 0.000 1.136 139 E CB -0.083 29.615 29.700 -0.004 0.000 1.859 139 E HN 0.316 nan 8.360 nan 0.000 0.369 140 G N 0.638 109.393 108.800 -0.076 0.000 2.539 140 G HA2 -0.363 3.597 3.960 0.000 0.000 0.256 140 G HA3 -0.363 3.597 3.960 0.000 0.000 0.256 140 G C 0.456 175.305 174.900 -0.084 0.000 1.233 140 G CA 0.557 45.573 45.100 -0.140 0.000 0.936 140 G HN 0.526 nan 8.290 nan 0.000 0.571 141 E N -0.437 119.690 120.200 -0.121 0.000 2.273 141 E HA -0.063 4.287 4.350 0.000 0.000 0.198 141 E C 1.446 178.216 176.600 0.285 0.000 1.002 141 E CA 1.779 58.208 56.400 0.048 0.000 0.828 141 E CB -0.150 29.577 29.700 0.045 0.000 0.747 141 E HN 0.466 nan 8.360 nan 0.000 0.491 142 Y N 0.133 120.365 120.300 -0.113 0.000 2.746 142 Y HA 0.280 4.830 4.550 0.000 0.000 0.312 142 Y C 0.291 176.144 175.900 -0.079 0.000 1.117 142 Y CA -1.203 56.840 58.100 -0.095 0.000 1.324 142 Y CB -0.949 37.454 38.460 -0.095 0.000 1.173 142 Y HN -0.124 nan 8.280 nan 0.000 0.529 143 S N -1.571 114.170 115.700 0.068 0.000 2.601 143 S HA 0.418 4.888 4.470 0.000 0.000 0.271 143 S C 1.525 176.111 174.600 -0.024 0.000 1.305 143 S CA -0.197 58.011 58.200 0.013 0.000 1.022 143 S CB 1.762 64.961 63.200 -0.002 0.000 0.940 143 S HN 0.445 nan 8.310 nan 0.000 0.525 144 G N 0.580 109.358 108.800 -0.037 0.000 2.708 144 G HA2 0.111 4.071 3.960 0.000 0.000 0.210 144 G HA3 0.111 4.071 3.960 0.000 0.000 0.210 144 G C 0.321 175.167 174.900 -0.091 0.000 1.141 144 G CA -0.208 44.855 45.100 -0.062 0.000 0.788 144 G HN 0.774 nan 8.290 nan 0.000 0.531 145 I N 2.029 122.537 120.570 -0.104 0.000 2.329 145 I HA 0.235 4.405 4.170 0.000 0.000 0.295 145 I C -0.045 175.907 176.117 -0.276 0.000 1.109 145 I CA -0.080 61.105 61.300 -0.191 0.000 1.297 145 I CB 0.156 38.075 38.000 -0.136 0.000 1.433 145 I HN 0.313 nan 8.210 nan 0.000 0.509 146 E N 5.557 125.534 120.200 -0.372 0.000 2.383 146 E HA 0.591 4.941 4.350 0.000 0.000 0.275 146 E C -1.301 175.057 176.600 -0.403 0.000 0.918 146 E CA -1.030 55.161 56.400 -0.348 0.000 0.764 146 E CB 2.258 31.865 29.700 -0.155 0.000 1.252 146 E HN 0.366 nan 8.360 nan 0.000 0.449 147 H N 1.061 120.128 119.070 -0.004 0.000 2.768 147 H HA 0.443 4.999 4.556 0.000 0.000 0.371 147 H C -0.645 174.681 175.328 -0.003 0.000 1.151 147 H CA -0.956 55.091 56.048 -0.002 0.000 1.165 147 H CB 1.779 31.541 29.762 -0.001 0.000 1.722 147 H HN 0.471 nan 8.280 nan 0.000 0.543 148 I N 2.942 123.595 120.570 0.139 0.000 2.282 148 I HA -0.005 4.165 4.170 0.000 0.000 0.290 148 I C 1.796 177.946 176.117 0.054 0.000 1.090 148 I CA -0.355 60.987 61.300 0.071 0.000 1.231 148 I CB 0.959 38.986 38.000 0.046 0.000 1.434 148 I HN 0.414 nan 8.210 nan 0.000 0.487 149 V N 4.680 124.624 119.914 0.049 0.000 2.809 149 V HA -0.022 4.098 4.120 0.000 0.000 0.256 149 V C 0.664 176.764 176.094 0.010 0.000 1.080 149 V CA 0.960 63.275 62.300 0.024 0.000 1.102 149 V CB -0.632 31.207 31.823 0.028 0.000 0.705 149 V HN 0.928 nan 8.190 nan 0.000 0.475 150 C N -6.070 113.238 119.300 0.013 0.000 3.176 150 C HA 0.541 5.001 4.460 0.000 0.000 0.343 150 C C -1.580 173.416 174.990 0.009 0.000 1.332 150 C CA -0.373 58.649 59.018 0.008 0.000 1.200 150 C CB 0.424 28.167 27.740 0.004 0.000 1.440 150 C HN 0.217 nan 8.230 nan 0.000 0.458 151 P HA -0.152 nan 4.420 nan 0.000 0.221 151 P C 1.132 178.436 177.300 0.007 0.000 0.967 151 P CA 3.414 66.518 63.100 0.006 0.000 1.038 151 P CB -0.340 31.362 31.700 0.004 0.000 0.731 152 G N -2.274 106.530 108.800 0.006 0.000 3.707 152 G HA2 0.392 4.352 3.960 0.000 0.000 0.286 152 G HA3 0.392 4.352 3.960 0.000 0.000 0.286 152 G C -0.612 174.292 174.900 0.007 0.000 1.112 152 G CA 0.003 45.106 45.100 0.006 0.000 0.861 152 G HN 0.222 nan 8.290 nan 0.000 0.534 153 V N 0.597 120.517 119.914 0.011 0.000 2.577 153 V HA 0.541 4.661 4.120 0.000 0.000 0.303 153 V C -0.617 175.489 176.094 0.020 0.000 1.042 153 V CA -0.726 61.582 62.300 0.013 0.000 0.872 153 V CB 1.976 33.808 31.823 0.014 0.000 0.998 153 V HN -0.040 nan 8.190 nan 0.000 0.423 154 V N 4.282 124.206 119.914 0.018 0.000 2.823 154 V HA 0.538 4.658 4.120 0.000 0.000 0.312 154 V C -0.598 175.509 176.094 0.022 0.000 1.072 154 V CA -0.615 61.698 62.300 0.022 0.000 0.937 154 V CB 2.235 34.063 31.823 0.008 0.000 1.013 154 V HN 0.903 nan 8.190 nan 0.000 0.430 155 Q N 1.563 121.381 119.800 0.031 0.000 2.325 155 Q HA 0.524 4.864 4.340 0.000 0.000 0.270 155 Q C -1.057 174.928 176.000 -0.025 0.000 1.020 155 Q CA -0.307 55.508 55.803 0.020 0.000 0.785 155 Q CB 2.184 30.959 28.738 0.062 0.000 1.259 155 Q HN 0.765 nan 8.270 nan 0.000 0.452 156 S N 3.194 118.874 115.700 -0.033 0.000 2.442 156 S HA 0.505 4.975 4.470 0.000 0.000 0.297 156 S C -0.225 174.347 174.600 -0.047 0.000 1.131 156 S CA -0.498 57.667 58.200 -0.058 0.000 1.092 156 S CB 0.561 63.733 63.200 -0.048 0.000 0.998 156 S HN 0.450 nan 8.310 nan 0.000 0.478 157 I N 3.284 123.814 120.570 -0.067 0.000 2.339 157 I HA 0.320 4.490 4.170 0.000 0.000 0.290 157 I C 0.210 176.309 176.117 -0.030 0.000 0.994 157 I CA -0.526 60.750 61.300 -0.040 0.000 1.191 157 I CB 1.178 39.154 38.000 -0.041 0.000 1.343 157 I HN 0.412 nan 8.210 nan 0.000 0.458 158 K N 6.976 127.362 120.400 -0.022 0.000 2.248 158 K HA 0.411 4.731 4.320 0.000 0.000 0.281 158 K C -1.318 175.269 176.600 -0.021 0.000 1.054 158 K CA -0.606 55.663 56.287 -0.030 0.000 0.903 158 K CB 1.058 33.530 32.500 -0.047 0.000 1.077 158 K HN 0.390 nan 8.250 nan 0.000 0.474 159 L N 6.789 128.000 121.223 -0.021 0.000 2.313 159 L HA 0.507 4.847 4.340 0.000 0.000 0.283 159 L C -1.261 175.606 176.870 -0.005 0.000 1.013 159 L CA -0.452 54.385 54.840 -0.006 0.000 0.816 159 L CB 1.127 43.185 42.059 -0.001 0.000 1.236 159 L HN 0.671 nan 8.230 nan 0.000 0.419 160 I N 4.493 125.072 120.570 0.016 0.000 2.478 160 I HA 0.395 4.565 4.170 0.000 0.000 0.287 160 I C -0.444 175.707 176.117 0.057 0.000 1.042 160 I CA -0.385 60.941 61.300 0.043 0.000 1.067 160 I CB 2.322 40.357 38.000 0.058 0.000 1.233 160 I HN 0.712 nan 8.210 nan 0.000 0.431 161 T N 1.909 116.500 114.554 0.061 0.000 2.924 161 T HA 0.420 4.770 4.350 0.000 0.000 0.291 161 T C 0.863 175.592 174.700 0.050 0.000 1.045 161 T CA -0.851 61.276 62.100 0.046 0.000 1.015 161 T CB 2.232 71.117 68.868 0.028 0.000 1.103 161 T HN 0.768 nan 8.240 nan 0.000 0.496 162 R N 0.794 121.313 120.500 0.031 0.000 2.090 162 R HA -0.053 4.287 4.340 0.000 0.000 0.228 162 R C 0.957 177.258 176.300 0.002 0.000 1.110 162 R CA 1.429 57.539 56.100 0.017 0.000 0.973 162 R CB -0.707 29.600 30.300 0.011 0.000 0.869 162 R HN 0.592 nan 8.270 nan 0.000 0.440 163 D N 1.225 121.625 120.400 -0.000 0.000 2.104 163 D HA -0.129 4.511 4.640 0.000 0.000 0.194 163 D C 1.921 178.197 176.300 -0.040 0.000 0.994 163 D CA 2.113 56.103 54.000 -0.015 0.000 0.830 163 D CB -0.259 40.534 40.800 -0.012 0.000 0.959 163 D HN 0.456 nan 8.370 nan 0.000 0.452 164 A N -0.138 122.666 122.820 -0.026 0.000 1.929 164 A HA -0.085 4.235 4.320 0.000 0.000 0.216 164 A C 2.387 179.957 177.584 -0.024 0.000 1.176 164 A CA 1.577 53.586 52.037 -0.047 0.000 0.628 164 A CB -0.427 18.573 19.000 -0.001 0.000 0.816 164 A HN 0.136 nan 8.150 nan 0.000 0.444 165 S N -0.824 114.891 115.700 0.025 0.000 2.355 165 S HA -0.141 4.329 4.470 0.000 0.000 0.222 165 S C 1.946 176.490 174.600 -0.094 0.000 1.031 165 S CA 1.286 59.494 58.200 0.013 0.000 0.993 165 S CB -0.257 62.945 63.200 0.003 0.000 0.859 165 S HN 0.730 nan 8.310 nan 0.000 0.453 166 E N 1.458 121.619 120.200 -0.065 0.000 2.065 166 E HA -0.275 4.075 4.350 0.000 0.000 0.201 166 E C 2.195 178.788 176.600 -0.011 0.000 1.016 166 E CA 1.538 57.919 56.400 -0.032 0.000 0.818 166 E CB -0.137 29.559 29.700 -0.007 0.000 0.749 166 E HN 0.514 nan 8.360 nan 0.000 0.453 167 R N -0.027 120.431 120.500 -0.071 0.000 2.236 167 R HA -0.031 4.309 4.340 0.000 0.000 0.208 167 R C 1.860 178.151 176.300 -0.015 0.000 1.036 167 R CA 1.088 57.124 56.100 -0.106 0.000 1.001 167 R CB 0.026 30.105 30.300 -0.369 0.000 0.896 167 R HN 0.119 nan 8.270 nan 0.000 0.464 168 V N 1.409 121.330 119.914 0.012 0.000 2.331 168 V HA -0.106 4.014 4.120 0.000 0.000 0.242 168 V C 2.480 178.645 176.094 0.117 0.000 1.034 168 V CA 1.169 63.561 62.300 0.154 0.000 1.027 168 V CB -0.423 31.495 31.823 0.158 0.000 0.667 168 V HN 0.171 nan 8.190 nan 0.000 0.457 169 I N -0.224 120.346 120.570 -0.001 0.000 2.248 169 I HA -0.270 3.900 4.170 0.000 0.000 0.248 169 I C 2.884 179.036 176.117 0.059 0.000 1.107 169 I CA 1.619 62.879 61.300 -0.068 0.000 1.373 169 I CB -0.445 37.461 38.000 -0.156 0.000 1.055 169 I HN 0.244 nan 8.210 nan 0.000 0.418 170 R N 0.017 120.609 120.500 0.153 0.000 2.075 170 R HA -0.229 4.111 4.340 0.000 0.000 0.230 170 R C 2.432 178.820 176.300 0.148 0.000 1.140 170 R CA 2.063 58.279 56.100 0.194 0.000 0.928 170 R CB -0.884 29.561 30.300 0.241 0.000 0.834 170 R HN 0.310 nan 8.270 nan 0.000 0.429 171 Y N 1.257 121.625 120.300 0.114 0.000 2.283 171 Y HA -0.339 4.211 4.550 0.000 0.000 0.285 171 Y C 2.133 178.081 175.900 0.079 0.000 1.176 171 Y CA 1.574 59.750 58.100 0.125 0.000 1.229 171 Y CB -0.143 38.406 38.460 0.149 0.000 0.975 171 Y HN 0.176 nan 8.280 nan 0.000 0.537 172 A N -0.516 122.384 122.820 0.132 0.000 1.872 172 A HA -0.111 4.209 4.320 0.000 0.000 0.214 172 A C 2.052 179.563 177.584 -0.122 0.000 1.187 172 A CA 1.393 53.424 52.037 -0.009 0.000 0.614 172 A CB -1.311 17.615 19.000 -0.124 0.000 0.826 172 A HN 0.510 nan 8.150 nan 0.000 0.442 173 F N 0.380 120.198 119.950 -0.219 0.000 2.095 173 F HA -0.200 4.327 4.527 0.000 0.000 0.298 173 F C 2.567 178.167 175.800 -0.333 0.000 1.104 173 F CA 1.884 59.645 58.000 -0.399 0.000 1.232 173 F CB -0.156 38.238 39.000 -1.011 0.000 0.987 173 F HN 0.294 nan 8.300 nan 0.000 0.475 174 E N -1.404 118.716 120.200 -0.133 0.000 2.208 174 E HA -0.234 4.116 4.350 0.000 0.000 0.193 174 E C 1.737 178.278 176.600 -0.098 0.000 0.988 174 E CA 1.020 57.376 56.400 -0.073 0.000 0.828 174 E CB -0.244 29.437 29.700 -0.031 0.000 0.763 174 E HN 0.517 nan 8.360 nan 0.000 0.478 175 Y N 0.921 121.052 120.300 -0.280 0.000 2.286 175 Y HA -0.032 4.518 4.550 0.000 0.000 0.293 175 Y C 2.239 178.080 175.900 -0.099 0.000 1.124 175 Y CA 1.040 58.987 58.100 -0.254 0.000 1.178 175 Y CB -0.129 38.151 38.460 -0.299 0.000 1.010 175 Y HN -0.021 nan 8.280 nan 0.000 0.536 176 A N 0.960 123.839 122.820 0.099 0.000 1.908 176 A HA -0.242 4.078 4.320 0.000 0.000 0.218 176 A C 2.358 179.940 177.584 -0.003 0.000 1.181 176 A CA 1.960 54.033 52.037 0.061 0.000 0.627 176 A CB -0.836 18.194 19.000 0.050 0.000 0.818 176 A HN 0.555 nan 8.150 nan 0.000 0.445 177 R N -0.250 120.249 120.500 -0.002 0.000 2.075 177 R HA -0.040 4.300 4.340 0.000 0.000 0.232 177 R C 2.066 178.331 176.300 -0.058 0.000 1.126 177 R CA 1.426 57.526 56.100 0.001 0.000 0.963 177 R CB -0.419 29.908 30.300 0.045 0.000 0.858 177 R HN 0.384 nan 8.270 nan 0.000 0.435 178 A N 1.325 124.065 122.820 -0.133 0.000 2.168 178 A HA 0.007 4.327 4.320 0.000 0.000 0.215 178 A C 1.798 179.248 177.584 -0.223 0.000 1.152 178 A CA 1.057 52.983 52.037 -0.184 0.000 0.716 178 A CB -0.348 18.500 19.000 -0.253 0.000 0.794 178 A HN 0.629 nan 8.150 nan 0.000 0.465 179 I N -6.160 114.275 120.570 -0.226 0.000 4.102 179 I HA 0.510 4.680 4.170 0.000 0.000 0.325 179 I C 0.858 176.932 176.117 -0.072 0.000 1.471 179 I CA 0.162 61.359 61.300 -0.171 0.000 1.133 179 I CB 0.028 37.894 38.000 -0.225 0.000 1.184 179 I HN 0.209 nan 8.210 nan 0.000 0.451 180 G N 2.608 111.377 108.800 -0.051 0.000 2.314 180 G HA2 -0.254 3.706 3.960 0.000 0.000 0.292 180 G HA3 -0.254 3.706 3.960 0.000 0.000 0.292 180 G C -0.133 174.770 174.900 0.005 0.000 1.059 180 G CA -0.139 44.952 45.100 -0.015 0.000 0.982 180 G HN 0.595 nan 8.290 nan 0.000 0.505 181 R N -0.038 120.471 120.500 0.015 0.000 2.445 181 R HA 0.383 4.723 4.340 0.000 0.000 0.308 181 R C -1.398 174.927 176.300 0.042 0.000 0.961 181 R CA -1.739 54.381 56.100 0.034 0.000 0.862 181 R CB 2.196 32.526 30.300 0.050 0.000 1.144 181 R HN 0.126 nan 8.270 nan 0.000 0.447 182 P HA -0.059 nan 4.420 nan 0.000 0.221 182 P C 0.079 177.416 177.300 0.063 0.000 1.155 182 P CA 0.806 63.935 63.100 0.049 0.000 0.812 182 P CB 0.586 32.307 31.700 0.035 0.000 0.801 183 R N -0.134 120.397 120.500 0.052 0.000 2.540 183 R HA 0.553 4.893 4.340 0.000 0.000 0.287 183 R C -1.291 175.034 176.300 0.041 0.000 0.980 183 R CA -0.678 55.453 56.100 0.051 0.000 0.966 183 R CB 1.656 31.976 30.300 0.033 0.000 1.106 183 R HN -0.152 nan 8.270 nan 0.000 0.480 184 V N 6.001 125.927 119.914 0.020 0.000 2.612 184 V HA 0.455 4.575 4.120 0.000 0.000 0.301 184 V C -1.165 174.894 176.094 -0.057 0.000 1.059 184 V CA -0.565 61.696 62.300 -0.065 0.000 0.886 184 V CB 1.582 33.251 31.823 -0.258 0.000 1.007 184 V HN 0.664 nan 8.190 nan 0.000 0.426 185 I N 6.681 127.245 120.570 -0.010 0.000 2.354 185 I HA 0.492 4.662 4.170 0.000 0.000 0.292 185 I C -0.307 175.832 176.117 0.037 0.000 0.989 185 I CA -1.059 60.266 61.300 0.042 0.000 1.188 185 I CB 1.866 39.938 38.000 0.119 0.000 1.342 185 I HN 0.295 nan 8.210 nan 0.000 0.457 186 V N 7.116 127.071 119.914 0.068 0.000 2.320 186 V HA 0.159 4.279 4.120 0.000 0.000 0.265 186 V C 0.384 176.608 176.094 0.217 0.000 1.048 186 V CA -0.557 61.828 62.300 0.142 0.000 0.865 186 V CB 1.117 33.005 31.823 0.109 0.000 1.043 186 V HN 0.444 nan 8.190 nan 0.000 0.474 187 V N 6.668 126.681 119.914 0.165 0.000 2.530 187 V HA 0.458 4.578 4.120 0.000 0.000 0.282 187 V C 0.153 176.273 176.094 0.042 0.000 1.048 187 V CA 0.057 62.384 62.300 0.045 0.000 0.997 187 V CB 0.490 32.272 31.823 -0.068 0.000 0.987 187 V HN 1.190 nan 8.190 nan 0.000 0.477 188 H N 2.819 121.754 119.070 -0.224 0.000 3.054 188 H HA 0.736 5.292 4.556 0.000 0.000 0.271 188 H C -0.657 174.478 175.328 -0.322 0.000 1.551 188 H CA -1.119 54.790 56.048 -0.231 0.000 1.196 188 H CB 1.579 31.344 29.762 0.005 0.000 1.867 188 H HN 0.277 nan 8.280 nan 0.000 0.637 189 K N -0.287 120.009 120.400 -0.174 0.000 3.413 189 K HA 0.319 4.639 4.320 0.000 0.000 0.180 189 K C -0.114 176.552 176.600 0.109 0.000 1.038 189 K CA 0.177 56.357 56.287 -0.178 0.000 0.864 189 K CB 0.197 32.615 32.500 -0.136 0.000 0.739 189 K HN 0.535 nan 8.250 nan 0.000 0.477 190 S N -0.444 115.514 115.700 0.429 0.000 2.484 190 S HA -0.158 4.312 4.470 0.000 0.000 0.250 190 S C 1.358 176.045 174.600 0.146 0.000 0.995 190 S CA 1.833 60.197 58.200 0.273 0.000 0.967 190 S CB -0.250 63.096 63.200 0.244 0.000 0.752 190 S HN 0.563 nan 8.310 nan 0.000 0.517 191 T N 2.334 116.950 114.554 0.103 0.000 2.652 191 T HA -0.042 4.308 4.350 0.000 0.000 0.267 191 T C 1.732 176.458 174.700 0.045 0.000 1.039 191 T CA 1.524 63.656 62.100 0.053 0.000 1.153 191 T CB -0.189 68.683 68.868 0.007 0.000 0.863 191 T HN 0.626 nan 8.240 nan 0.000 0.428 192 I N -1.455 119.140 120.570 0.042 0.000 4.288 192 I HA 0.254 4.424 4.170 0.000 0.000 0.331 192 I C 0.006 176.153 176.117 0.050 0.000 1.322 192 I CA 0.280 61.604 61.300 0.039 0.000 1.149 192 I CB -0.131 37.885 38.000 0.027 0.000 1.112 192 I HN 0.123 nan 8.210 nan 0.000 0.403 193 Q N 2.140 121.982 119.800 0.070 0.000 2.923 193 Q HA 0.318 4.658 4.340 0.000 0.000 0.363 193 Q C 0.699 176.748 176.000 0.082 0.000 1.159 193 Q CA -0.525 55.323 55.803 0.076 0.000 1.073 193 Q CB 0.933 29.729 28.738 0.097 0.000 1.364 193 Q HN 0.306 nan 8.270 nan 0.000 0.466 194 R N 0.568 121.108 120.500 0.067 0.000 2.112 194 R HA -0.158 4.182 4.340 0.000 0.000 0.242 194 R C 1.893 178.231 176.300 0.064 0.000 1.137 194 R CA 1.422 57.560 56.100 0.065 0.000 0.944 194 R CB -0.447 29.882 30.300 0.048 0.000 0.857 194 R HN 0.442 nan 8.270 nan 0.000 0.435 195 L N -0.457 120.799 121.223 0.055 0.000 2.023 195 L HA -0.073 4.267 4.340 0.000 0.000 0.205 195 L C 2.660 179.570 176.870 0.066 0.000 1.073 195 L CA 1.207 56.079 54.840 0.053 0.000 0.745 195 L CB -0.787 41.297 42.059 0.042 0.000 0.900 195 L HN 0.176 nan 8.230 nan 0.000 0.435 196 A N 0.416 123.275 122.820 0.065 0.000 1.834 196 A HA -0.258 4.062 4.320 0.000 0.000 0.216 196 A C 1.895 179.544 177.584 0.108 0.000 1.203 196 A CA 2.285 54.364 52.037 0.069 0.000 0.621 196 A CB -0.781 18.246 19.000 0.045 0.000 0.841 196 A HN 0.354 nan 8.150 nan 0.000 0.446 197 D N -0.672 119.804 120.400 0.126 0.000 2.219 197 D HA 0.010 4.650 4.640 0.000 0.000 0.205 197 D C 2.025 178.433 176.300 0.180 0.000 0.970 197 D CA 1.169 55.279 54.000 0.184 0.000 0.851 197 D CB -0.623 40.314 40.800 0.229 0.000 0.943 197 D HN 0.442 nan 8.370 nan 0.000 0.488 198 G N 0.943 109.816 108.800 0.122 0.000 2.440 198 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 198 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 198 G C 1.533 176.479 174.900 0.077 0.000 1.154 198 G CA 0.623 45.768 45.100 0.074 0.000 0.767 198 G HN 0.255 nan 8.290 nan 0.000 0.552 199 L N -0.236 121.046 121.223 0.099 0.000 2.017 199 L HA 0.086 4.426 4.340 0.000 0.000 0.208 199 L C 2.432 179.373 176.870 0.118 0.000 1.073 199 L CA 1.580 56.474 54.840 0.091 0.000 0.745 199 L CB -0.981 41.132 42.059 0.090 0.000 0.894 199 L HN 0.207 nan 8.230 nan 0.000 0.432 200 F N -0.621 119.340 119.950 0.019 0.000 2.065 200 F HA -0.269 4.258 4.527 0.000 0.000 0.298 200 F C 2.391 178.194 175.800 0.005 0.000 1.112 200 F CA 2.230 60.243 58.000 0.022 0.000 1.212 200 F CB -0.630 38.398 39.000 0.047 0.000 0.975 200 F HN -0.070 nan 8.300 nan 0.000 0.476 201 V N 0.757 120.756 119.914 0.141 0.000 2.287 201 V HA -0.369 3.751 4.120 0.000 0.000 0.248 201 V C 2.223 178.289 176.094 -0.048 0.000 1.053 201 V CA 2.281 64.569 62.300 -0.020 0.000 1.027 201 V CB -0.772 30.952 31.823 -0.164 0.000 0.646 201 V HN 0.377 nan 8.190 nan 0.000 0.447 202 N N -0.003 118.684 118.700 -0.022 0.000 2.104 202 N HA -0.136 4.604 4.740 0.000 0.000 0.190 202 N C 1.739 177.237 175.510 -0.020 0.000 1.024 202 N CA 1.410 54.452 53.050 -0.015 0.000 0.853 202 N CB -0.643 37.844 38.487 0.000 0.000 1.008 202 N HN 0.348 nan 8.380 nan 0.000 0.424 203 V N 1.486 121.373 119.914 -0.043 0.000 2.392 203 V HA -0.208 3.912 4.120 0.000 0.000 0.249 203 V C 2.331 178.400 176.094 -0.041 0.000 1.059 203 V CA 1.795 64.062 62.300 -0.055 0.000 1.051 203 V CB -0.862 30.901 31.823 -0.100 0.000 0.658 203 V HN 0.320 nan 8.190 nan 0.000 0.455 204 A N -0.586 122.186 122.820 -0.081 0.000 1.897 204 A HA -0.179 4.141 4.320 0.000 0.000 0.215 204 A C 2.292 179.956 177.584 0.134 0.000 1.181 204 A CA 1.579 53.638 52.037 0.037 0.000 0.620 204 A CB -0.375 18.586 19.000 -0.065 0.000 0.821 204 A HN 0.502 nan 8.150 nan 0.000 0.443 205 K N -0.702 119.732 120.400 0.057 0.000 2.097 205 K HA -0.177 4.143 4.320 0.000 0.000 0.206 205 K C 2.045 178.673 176.600 0.046 0.000 1.049 205 K CA 1.542 57.864 56.287 0.059 0.000 0.933 205 K CB -0.039 32.474 32.500 0.022 0.000 0.717 205 K HN 0.472 nan 8.250 nan 0.000 0.442 206 E N 1.288 121.506 120.200 0.030 0.000 2.076 206 E HA -0.046 4.304 4.350 0.000 0.000 0.190 206 E C 1.806 178.411 176.600 0.009 0.000 0.979 206 E CA 0.795 57.202 56.400 0.012 0.000 0.807 206 E CB -0.090 29.613 29.700 0.005 0.000 0.761 206 E HN 0.157 nan 8.360 nan 0.000 0.454 207 L N 0.175 121.426 121.223 0.046 0.000 2.141 207 L HA -0.153 4.187 4.340 0.000 0.000 0.209 207 L C 2.490 179.299 176.870 -0.103 0.000 1.094 207 L CA 1.199 56.066 54.840 0.045 0.000 0.763 207 L CB -0.592 41.585 42.059 0.196 0.000 0.908 207 L HN 0.219 nan 8.230 nan 0.000 0.437 208 S N 0.887 116.551 115.700 -0.060 0.000 2.399 208 S HA -0.309 4.161 4.470 0.000 0.000 0.235 208 S C 2.059 176.560 174.600 -0.165 0.000 1.063 208 S CA 2.313 60.432 58.200 -0.134 0.000 1.070 208 S CB -0.205 63.047 63.200 0.087 0.000 0.904 208 S HN 0.563 nan 8.310 nan 0.000 0.456 209 K N 1.075 121.411 120.400 -0.105 0.000 2.148 209 K HA -0.118 4.202 4.320 0.000 0.000 0.204 209 K C 1.628 178.129 176.600 -0.165 0.000 1.050 209 K CA 1.608 57.835 56.287 -0.101 0.000 0.942 209 K CB -0.574 31.885 32.500 -0.068 0.000 0.724 209 K HN 0.781 nan 8.250 nan 0.000 0.446 210 E N -0.185 119.864 120.200 -0.252 0.000 2.403 210 E HA -0.039 4.311 4.350 0.000 0.000 0.187 210 E C -0.837 175.328 176.600 -0.725 0.000 1.073 210 E CA -0.274 55.874 56.400 -0.420 0.000 0.888 210 E CB -0.190 29.247 29.700 -0.437 0.000 1.035 210 E HN 0.419 nan 8.360 nan 0.000 0.471 211 Y N -0.359 119.760 120.300 -0.302 0.000 2.513 211 Y HA 0.284 4.834 4.550 0.000 0.000 0.341 211 Y C -2.175 173.613 175.900 -0.187 0.000 1.075 211 Y CA -2.094 55.834 58.100 -0.287 0.000 1.190 211 Y CB 1.715 39.848 38.460 -0.544 0.000 1.111 211 Y HN 0.075 nan 8.280 nan 0.000 0.644 212 P HA -0.074 nan 4.420 nan 0.000 0.231 212 P C 0.932 178.252 177.300 0.033 0.000 1.168 212 P CA 1.173 64.271 63.100 -0.003 0.000 0.779 212 P CB 0.394 32.078 31.700 -0.027 0.000 0.844 213 D N -0.954 119.478 120.400 0.053 0.000 2.224 213 D HA -0.064 4.576 4.640 0.000 0.000 0.205 213 D C 0.586 176.938 176.300 0.086 0.000 0.965 213 D CA 0.822 54.859 54.000 0.061 0.000 0.852 213 D CB -0.417 40.419 40.800 0.061 0.000 0.947 213 D HN 0.090 nan 8.370 nan 0.000 0.494 214 L N 1.143 122.444 121.223 0.129 0.000 2.343 214 L HA 0.348 4.688 4.340 0.000 0.000 0.275 214 L C 0.247 177.219 176.870 0.170 0.000 1.056 214 L CA -0.257 54.687 54.840 0.173 0.000 0.804 214 L CB 1.386 43.628 42.059 0.306 0.000 1.203 214 L HN -0.171 nan 8.230 nan 0.000 0.440 215 T N 3.137 117.780 114.554 0.148 0.000 2.771 215 T HA 0.459 4.809 4.350 0.000 0.000 0.281 215 T C -0.182 174.610 174.700 0.153 0.000 0.982 215 T CA -0.436 61.741 62.100 0.128 0.000 0.978 215 T CB 1.505 70.419 68.868 0.077 0.000 0.930 215 T HN 0.300 nan 8.240 nan 0.000 0.447 216 L N 3.911 125.241 121.223 0.177 0.000 2.265 216 L HA 0.458 4.798 4.340 0.000 0.000 0.288 216 L C -0.106 176.821 176.870 0.095 0.000 1.058 216 L CA 0.127 55.067 54.840 0.166 0.000 0.809 216 L CB 0.314 42.522 42.059 0.249 0.000 1.179 216 L HN 0.606 nan 8.230 nan 0.000 0.429 217 E N 2.321 122.563 120.200 0.069 0.000 2.263 217 E HA 0.608 4.958 4.350 0.000 0.000 0.264 217 E C -0.888 175.756 176.600 0.073 0.000 0.923 217 E CA -0.804 55.635 56.400 0.065 0.000 0.802 217 E CB 1.825 31.560 29.700 0.058 0.000 1.228 217 E HN 0.640 nan 8.360 nan 0.000 0.417 218 T N -1.113 113.493 114.554 0.087 0.000 2.824 218 T HA 0.550 4.900 4.350 0.000 0.000 0.282 218 T C -0.493 174.324 174.700 0.194 0.000 0.993 218 T CA -0.842 61.338 62.100 0.134 0.000 0.967 218 T CB 1.732 70.637 68.868 0.062 0.000 0.960 218 T HN 0.438 nan 8.240 nan 0.000 0.441 219 E N 2.342 122.680 120.200 0.230 0.000 2.314 219 E HA 0.535 4.885 4.350 0.000 0.000 0.272 219 E C -0.860 175.672 176.600 -0.114 0.000 0.884 219 E CA -0.922 55.535 56.400 0.095 0.000 0.753 219 E CB 1.771 31.521 29.700 0.082 0.000 1.213 219 E HN 0.664 nan 8.360 nan 0.000 0.432 220 L N 4.561 125.623 121.223 -0.268 0.000 2.397 220 L HA 0.155 4.495 4.340 0.000 0.000 0.271 220 L C 1.292 177.973 176.870 -0.316 0.000 1.148 220 L CA -0.395 54.162 54.840 -0.471 0.000 0.825 220 L CB 0.336 42.189 42.059 -0.343 0.000 1.117 220 L HN 0.697 nan 8.230 nan 0.000 0.456 221 I N -0.171 120.156 120.570 -0.406 0.000 2.236 221 I HA -0.292 3.878 4.170 0.000 0.000 0.249 221 I C 1.602 177.603 176.117 -0.193 0.000 1.102 221 I CA 1.325 62.436 61.300 -0.315 0.000 1.365 221 I CB -0.937 36.831 38.000 -0.386 0.000 1.051 221 I HN 0.639 nan 8.210 nan 0.000 0.420 222 D N 1.289 121.582 120.400 -0.179 0.000 2.303 222 D HA -0.253 4.387 4.640 0.000 0.000 0.190 222 D C 1.982 178.235 176.300 -0.078 0.000 1.011 222 D CA 2.139 56.073 54.000 -0.110 0.000 0.860 222 D CB -0.327 40.412 40.800 -0.101 0.000 0.961 222 D HN 0.435 nan 8.370 nan 0.000 0.453 223 N N -0.463 118.193 118.700 -0.073 0.000 2.207 223 N HA -0.012 4.728 4.740 0.000 0.000 0.182 223 N C 1.842 177.348 175.510 -0.006 0.000 1.020 223 N CA 0.535 53.573 53.050 -0.021 0.000 0.858 223 N CB -0.289 38.199 38.487 0.002 0.000 0.991 223 N HN 0.045 nan 8.380 nan 0.000 0.427 224 S N 0.897 116.566 115.700 -0.051 0.000 2.374 224 S HA -0.124 4.346 4.470 0.000 0.000 0.227 224 S C 2.109 176.618 174.600 -0.151 0.000 1.037 224 S CA 1.211 59.345 58.200 -0.109 0.000 1.024 224 S CB -0.377 62.727 63.200 -0.160 0.000 0.861 224 S HN 0.278 nan 8.310 nan 0.000 0.456 225 V N 1.220 121.066 119.914 -0.114 0.000 2.535 225 V HA 0.092 4.212 4.120 0.000 0.000 0.246 225 V C 1.799 177.858 176.094 -0.058 0.000 1.045 225 V CA 0.976 63.215 62.300 -0.101 0.000 1.058 225 V CB -0.339 31.433 31.823 -0.084 0.000 0.689 225 V HN 0.505 nan 8.190 nan 0.000 0.461 226 L N 0.040 121.245 121.223 -0.030 0.000 1.970 226 L HA -0.202 4.138 4.340 0.000 0.000 0.212 226 L C 2.769 179.658 176.870 0.032 0.000 1.071 226 L CA 2.447 57.288 54.840 0.001 0.000 0.751 226 L CB -0.398 41.665 42.059 0.006 0.000 0.889 226 L HN 0.331 nan 8.230 nan 0.000 0.432 227 K N -0.963 119.478 120.400 0.068 0.000 2.097 227 K HA -0.128 4.192 4.320 0.000 0.000 0.205 227 K C 1.867 178.578 176.600 0.185 0.000 1.050 227 K CA 1.250 57.627 56.287 0.150 0.000 0.938 227 K CB -0.126 32.524 32.500 0.250 0.000 0.718 227 K HN 0.223 nan 8.250 nan 0.000 0.442 228 V N 1.016 120.977 119.914 0.079 0.000 2.427 228 V HA -0.184 3.936 4.120 0.000 0.000 0.248 228 V C 2.155 178.239 176.094 -0.018 0.000 1.051 228 V CA 1.378 63.671 62.300 -0.010 0.000 1.048 228 V CB -0.170 31.493 31.823 -0.267 0.000 0.666 228 V HN 0.079 nan 8.190 nan 0.000 0.456 229 V N 0.689 120.583 119.914 -0.032 0.000 2.591 229 V HA -0.165 3.955 4.120 0.000 0.000 0.249 229 V C 2.720 178.879 176.094 0.109 0.000 1.053 229 V CA 2.114 64.394 62.300 -0.033 0.000 1.068 229 V CB -0.828 30.976 31.823 -0.032 0.000 0.689 229 V HN 0.804 nan 8.190 nan 0.000 0.462 230 T N -1.379 113.233 114.554 0.097 0.000 2.821 230 T HA -0.103 4.247 4.350 0.000 0.000 0.267 230 T C 0.978 175.752 174.700 0.123 0.000 1.046 230 T CA 1.537 63.703 62.100 0.109 0.000 1.139 230 T CB -0.197 68.717 68.868 0.076 0.000 0.871 230 T HN 0.432 nan 8.240 nan 0.000 0.454 231 N N 1.052 119.827 118.700 0.126 0.000 2.827 231 N HA 0.335 5.075 4.740 0.000 0.000 0.240 231 N C -2.817 172.783 175.510 0.151 0.000 1.352 231 N CA -1.703 51.422 53.050 0.125 0.000 0.760 231 N CB 1.520 40.059 38.487 0.087 0.000 1.426 231 N HN -0.156 nan 8.380 nan 0.000 0.561 232 P HA -0.146 nan 4.420 nan 0.000 0.218 232 P C 1.006 178.407 177.300 0.168 0.000 1.146 232 P CA 1.282 64.460 63.100 0.131 0.000 0.813 232 P CB 0.219 31.970 31.700 0.085 0.000 0.778 233 S N -0.992 114.782 115.700 0.124 0.000 2.489 233 S HA 0.053 4.524 4.470 0.000 0.000 0.228 233 S C 1.940 176.577 174.600 0.061 0.000 0.995 233 S CA 0.650 58.905 58.200 0.092 0.000 0.934 233 S CB -1.112 62.126 63.200 0.063 0.000 0.771 233 S HN 0.110 nan 8.310 nan 0.000 0.522 234 A N 0.202 123.046 122.820 0.039 0.000 2.225 234 A HA 0.135 4.455 4.320 0.000 0.000 0.215 234 A C 0.838 178.215 177.584 -0.344 0.000 1.164 234 A CA 0.589 52.533 52.037 -0.155 0.000 0.710 234 A CB -0.690 18.172 19.000 -0.231 0.000 0.780 234 A HN 0.679 nan 8.150 nan 0.000 0.473 235 Y N -1.555 118.753 120.300 0.013 0.000 2.716 235 Y HA 0.170 4.720 4.550 0.000 0.000 0.260 235 Y C 1.550 177.461 175.900 0.019 0.000 1.141 235 Y CA 0.046 58.154 58.100 0.012 0.000 1.168 235 Y CB -0.005 38.457 38.460 0.004 0.000 1.189 235 Y HN 0.140 nan 8.280 nan 0.000 0.549 236 T N -0.273 114.347 114.554 0.110 0.000 3.148 236 T HA -0.068 4.282 4.350 0.000 0.000 0.253 236 T C 0.623 175.364 174.700 0.069 0.000 1.134 236 T CA 0.926 63.078 62.100 0.088 0.000 1.051 236 T CB -0.191 68.716 68.868 0.066 0.000 0.959 236 T HN 0.446 nan 8.240 nan 0.000 0.525 237 D N 0.444 120.879 120.400 0.058 0.000 3.068 237 D HA 0.508 5.148 4.640 0.000 0.000 0.327 237 D C 0.693 177.034 176.300 0.067 0.000 1.361 237 D CA -0.376 53.654 54.000 0.050 0.000 0.877 237 D CB 0.299 41.113 40.800 0.024 0.000 1.088 237 D HN 0.218 nan 8.370 nan 0.000 0.489 238 A N 0.294 123.175 122.820 0.102 0.000 2.984 238 A HA 0.477 4.797 4.320 0.000 0.000 0.212 238 A C 0.568 178.209 177.584 0.096 0.000 2.164 238 A CA 0.341 52.459 52.037 0.134 0.000 0.982 238 A CB -0.241 18.874 19.000 0.192 0.000 1.352 238 A HN 0.453 nan 8.150 nan 0.000 0.491 239 V N 0.997 120.967 119.914 0.094 0.000 4.056 239 V HA -0.145 3.975 4.120 0.000 0.000 0.459 239 V C -0.243 175.863 176.094 0.020 0.000 0.682 239 V CA 0.441 62.778 62.300 0.062 0.000 1.872 239 V CB -2.357 29.510 31.823 0.073 0.000 2.268 239 V HN 0.681 nan 8.190 nan 0.000 0.494 240 S N 3.987 119.693 115.700 0.010 0.000 2.475 240 S HA 0.813 5.283 4.470 0.000 0.000 0.298 240 S C -0.066 174.533 174.600 -0.001 0.000 1.119 240 S CA -0.783 57.419 58.200 0.002 0.000 1.085 240 S CB 2.197 65.387 63.200 -0.015 0.000 1.028 240 S HN 0.825 nan 8.310 nan 0.000 0.489 241 V N 1.251 121.180 119.914 0.025 0.000 2.581 241 V HA 0.853 4.973 4.120 0.000 0.000 0.303 241 V C 0.061 176.295 176.094 0.234 0.000 1.041 241 V CA -0.922 61.437 62.300 0.098 0.000 0.907 241 V CB 0.569 32.426 31.823 0.057 0.000 0.994 241 V HN 1.200 nan 8.190 nan 0.000 0.442 242 C N 1.983 121.422 119.300 0.232 0.000 3.307 242 C HA 0.705 5.165 4.460 0.000 0.000 0.333 242 C C -3.153 171.707 174.990 -0.216 0.000 1.291 242 C CA -1.539 57.509 59.018 0.051 0.000 1.273 242 C CB 1.334 29.102 27.740 0.047 0.000 1.580 242 C HN 0.641 nan 8.230 nan 0.000 0.481 243 P HA 0.190 nan 4.420 nan 0.000 0.271 243 P C 0.876 177.918 177.300 -0.430 0.000 1.244 243 P CA 0.144 62.877 63.100 -0.613 0.000 0.793 243 P CB 0.628 31.900 31.700 -0.713 0.000 0.984 244 N N 0.489 118.920 118.700 -0.448 0.000 2.037 244 N HA -0.198 4.542 4.740 0.000 0.000 0.196 244 N C 1.444 176.521 175.510 -0.722 0.000 1.034 244 N CA 1.711 54.425 53.050 -0.561 0.000 0.861 244 N CB -0.841 37.248 38.487 -0.663 0.000 1.039 244 N HN 0.272 nan 8.380 nan 0.000 0.427 245 L N -0.007 120.738 121.223 -0.797 0.000 2.023 245 L HA -0.099 4.241 4.340 0.000 0.000 0.205 245 L C 1.975 178.644 176.870 -0.336 0.000 1.073 245 L CA 1.469 55.941 54.840 -0.614 0.000 0.745 245 L CB -1.024 40.745 42.059 -0.482 0.000 0.900 245 L HN 0.126 nan 8.230 nan 0.000 0.435 246 Y N 0.347 120.518 120.300 -0.214 0.000 2.193 246 Y HA -0.159 4.391 4.550 0.000 0.000 0.285 246 Y C 2.543 178.346 175.900 -0.160 0.000 1.166 246 Y CA 1.054 59.054 58.100 -0.166 0.000 1.181 246 Y CB -1.787 36.569 38.460 -0.175 0.000 0.976 246 Y HN 0.273 nan 8.280 nan 0.000 0.520 247 G N -0.492 108.270 108.800 -0.063 0.000 2.421 247 G HA2 -0.300 3.660 3.960 0.000 0.000 0.216 247 G HA3 -0.300 3.660 3.960 0.000 0.000 0.216 247 G C 1.435 176.278 174.900 -0.095 0.000 1.171 247 G CA 1.235 46.281 45.100 -0.090 0.000 0.775 247 G HN 0.387 nan 8.290 nan 0.000 0.543 248 D N 0.402 120.725 120.400 -0.128 0.000 2.178 248 D HA -0.058 4.582 4.640 0.000 0.000 0.201 248 D C 2.456 178.740 176.300 -0.028 0.000 0.980 248 D CA 0.616 54.579 54.000 -0.062 0.000 0.842 248 D CB -0.166 40.633 40.800 -0.002 0.000 0.948 248 D HN 0.403 nan 8.370 nan 0.000 0.472 249 I N -0.279 120.277 120.570 -0.023 0.000 2.296 249 I HA -0.138 4.032 4.170 0.000 0.000 0.242 249 I C 2.434 178.531 176.117 -0.032 0.000 1.087 249 I CA 0.287 61.580 61.300 -0.012 0.000 1.393 249 I CB -0.062 37.944 38.000 0.009 0.000 1.093 249 I HN 0.006 nan 8.210 nan 0.000 0.421 250 L N 0.603 121.802 121.223 -0.040 0.000 2.127 250 L HA -0.207 4.133 4.340 0.000 0.000 0.211 250 L C 2.779 179.603 176.870 -0.077 0.000 1.089 250 L CA 1.782 56.581 54.840 -0.070 0.000 0.757 250 L CB -0.647 41.364 42.059 -0.080 0.000 0.899 250 L HN 0.414 nan 8.230 nan 0.000 0.434 251 S N -1.234 114.427 115.700 -0.065 0.000 2.377 251 S HA -0.157 4.313 4.470 0.000 0.000 0.223 251 S C 1.465 176.033 174.600 -0.053 0.000 1.030 251 S CA 1.074 59.236 58.200 -0.064 0.000 0.970 251 S CB -0.385 62.775 63.200 -0.067 0.000 0.830 251 S HN 0.312 nan 8.310 nan 0.000 0.473 252 D N 1.491 121.865 120.400 -0.044 0.000 2.219 252 D HA 0.049 4.689 4.640 0.000 0.000 0.205 252 D C 1.830 178.106 176.300 -0.040 0.000 0.970 252 D CA 0.638 54.618 54.000 -0.034 0.000 0.851 252 D CB -0.242 40.544 40.800 -0.022 0.000 0.943 252 D HN 0.355 nan 8.370 nan 0.000 0.488 253 L N 0.407 121.597 121.223 -0.055 0.000 1.988 253 L HA -0.172 4.168 4.340 0.000 0.000 0.207 253 L C 1.690 178.500 176.870 -0.100 0.000 1.071 253 L CA 1.188 55.983 54.840 -0.076 0.000 0.744 253 L CB -0.182 41.824 42.059 -0.088 0.000 0.893 253 L HN -0.041 nan 8.230 nan 0.000 0.433 254 N N 0.089 118.729 118.700 -0.101 0.000 2.091 254 N HA -0.209 4.531 4.740 0.000 0.000 0.193 254 N C 1.904 177.373 175.510 -0.069 0.000 1.021 254 N CA 1.813 54.802 53.050 -0.101 0.000 0.862 254 N CB -0.494 37.941 38.487 -0.087 0.000 1.018 254 N HN 0.310 nan 8.380 nan 0.000 0.429 255 S N -0.300 115.374 115.700 -0.044 0.000 2.382 255 S HA -0.043 4.427 4.470 0.000 0.000 0.228 255 S C 2.054 176.651 174.600 -0.005 0.000 1.027 255 S CA 1.132 59.323 58.200 -0.014 0.000 0.991 255 S CB -0.683 62.513 63.200 -0.007 0.000 0.823 255 S HN 0.577 nan 8.310 nan 0.000 0.469 256 G N 1.631 110.414 108.800 -0.027 0.000 2.422 256 G HA2 -0.143 3.817 3.960 0.000 0.000 0.218 256 G HA3 -0.143 3.817 3.960 0.000 0.000 0.218 256 G C 1.332 176.211 174.900 -0.034 0.000 1.146 256 G CA 0.596 45.687 45.100 -0.015 0.000 0.769 256 G HN 0.426 nan 8.290 nan 0.000 0.547 257 L N 1.241 122.378 121.223 -0.144 0.000 2.027 257 L HA -0.090 4.250 4.340 0.000 0.000 0.206 257 L C 3.346 180.209 176.870 -0.012 0.000 1.074 257 L CA 1.602 56.281 54.840 -0.268 0.000 0.745 257 L CB -0.421 41.411 42.059 -0.378 0.000 0.898 257 L HN 0.445 nan 8.230 nan 0.000 0.433 258 S N -0.416 115.293 115.700 0.016 0.000 2.371 258 S HA -0.042 4.428 4.470 0.000 0.000 0.224 258 S C 1.629 176.316 174.600 0.145 0.000 1.029 258 S CA 0.883 59.130 58.200 0.079 0.000 0.978 258 S CB 0.020 63.256 63.200 0.061 0.000 0.833 258 S HN 0.340 nan 8.310 nan 0.000 0.466 259 A N -1.033 121.878 122.820 0.151 0.000 2.606 259 A HA 0.667 4.987 4.320 0.000 0.000 0.230 259 A C 1.593 179.322 177.584 0.242 0.000 1.279 259 A CA 0.577 52.764 52.037 0.251 0.000 1.010 259 A CB -0.289 18.823 19.000 0.188 0.000 1.271 259 A HN 1.528 nan 8.150 nan 0.000 0.584 260 G N 0.048 108.941 108.800 0.154 0.000 2.284 260 G HA2 -0.267 3.693 3.960 0.000 0.000 0.261 260 G HA3 -0.267 3.693 3.960 0.000 0.000 0.261 260 G C 0.790 175.749 174.900 0.098 0.000 0.997 260 G CA 1.409 46.588 45.100 0.132 0.000 0.621 260 G HN 1.961 nan 8.290 nan 0.000 0.534 261 S N -0.892 114.864 115.700 0.094 0.000 3.331 261 S HA 0.774 5.244 4.470 0.000 0.000 0.316 261 S C 0.556 175.182 174.600 0.043 0.000 1.104 261 S CA 0.027 58.260 58.200 0.055 0.000 0.977 261 S CB 1.135 64.362 63.200 0.044 0.000 1.370 261 S HN 1.429 nan 8.310 nan 0.000 0.731 262 L N -2.079 119.165 121.223 0.034 0.000 3.431 262 L HA 0.640 4.980 4.340 0.000 0.000 0.316 262 L C 0.940 177.847 176.870 0.063 0.000 1.305 262 L CA -0.301 54.560 54.840 0.036 0.000 0.995 262 L CB -0.101 41.971 42.059 0.022 0.000 1.411 262 L HN 0.778 nan 8.230 nan 0.000 0.610 263 G N 0.557 109.377 108.800 0.033 0.000 2.848 263 G HA2 0.098 4.058 3.960 0.000 0.000 0.208 263 G HA3 0.098 4.058 3.960 0.000 0.000 0.208 263 G C 1.090 176.001 174.900 0.018 0.000 1.152 263 G CA 0.338 45.445 45.100 0.011 0.000 0.789 263 G HN 0.420 nan 8.290 nan 0.000 0.531 264 L N 0.359 121.591 121.223 0.015 0.000 2.858 264 L HA 0.187 4.527 4.340 0.000 0.000 0.251 264 L C 0.243 177.135 176.870 0.037 0.000 1.149 264 L CA 0.021 54.864 54.840 0.005 0.000 0.955 264 L CB 0.485 42.528 42.059 -0.027 0.000 1.289 264 L HN -0.046 nan 8.230 nan 0.000 0.542 265 T N 2.425 117.004 114.554 0.042 0.000 2.771 265 T HA 0.364 4.714 4.350 0.000 0.000 0.291 265 T C -2.499 172.199 174.700 -0.003 0.000 0.954 265 T CA -1.239 60.873 62.100 0.019 0.000 1.045 265 T CB 1.389 70.260 68.868 0.005 0.000 0.917 265 T HN -0.102 nan 8.240 nan 0.000 0.484 266 P HA 0.484 nan 4.420 nan 0.000 0.296 266 P C -0.978 176.307 177.300 -0.025 0.000 1.301 266 P CA -0.760 62.334 63.100 -0.009 0.000 0.862 266 P CB 1.330 33.050 31.700 0.034 0.000 1.046 267 S N 1.218 116.885 115.700 -0.055 0.000 2.599 267 S HA 0.903 5.373 4.470 0.000 0.000 0.294 267 S C -1.144 173.390 174.600 -0.110 0.000 1.094 267 S CA -0.907 57.239 58.200 -0.091 0.000 0.931 267 S CB 1.625 64.747 63.200 -0.130 0.000 1.093 267 S HN 0.532 nan 8.310 nan 0.000 0.488 268 A N 2.118 124.818 122.820 -0.200 0.000 2.343 268 A HA 0.702 5.022 4.320 0.000 0.000 0.308 268 A C -0.842 176.411 177.584 -0.552 0.000 1.092 268 A CA -0.880 50.895 52.037 -0.435 0.000 0.751 268 A CB 0.870 19.704 19.000 -0.277 0.000 1.203 268 A HN 0.802 nan 8.150 nan 0.000 0.452 269 N N 2.335 120.616 118.700 -0.698 0.000 2.621 269 N HA 0.314 5.054 4.740 0.000 0.000 0.237 269 N C -1.245 173.845 175.510 -0.699 0.000 0.997 269 N CA -0.188 52.515 53.050 -0.578 0.000 0.918 269 N CB 1.216 39.459 38.487 -0.408 0.000 1.122 269 N HN 0.507 nan 8.380 nan 0.000 0.510 270 I N 1.481 121.583 120.570 -0.780 0.000 2.371 270 I HA 0.255 4.425 4.170 0.000 0.000 0.290 270 I C 1.240 176.776 176.117 -0.968 0.000 1.028 270 I CA -0.100 60.689 61.300 -0.853 0.000 1.345 270 I CB 0.995 38.394 38.000 -1.002 0.000 1.407 270 I HN 0.351 nan 8.210 nan 0.000 0.501 271 G N 3.951 112.381 108.800 -0.617 0.000 2.667 271 G HA2 0.239 4.199 3.960 0.000 0.000 0.310 271 G HA3 0.239 4.199 3.960 0.000 0.000 0.310 271 G C 0.801 175.614 174.900 -0.144 0.000 1.259 271 G CA -0.215 44.631 45.100 -0.424 0.000 1.019 271 G HN 0.596 nan 8.290 nan 0.000 0.496 272 H N -0.089 119.116 119.070 0.226 0.000 2.293 272 H HA -0.114 4.442 4.556 0.000 0.000 0.300 272 H C 2.224 177.679 175.328 0.211 0.000 1.082 272 H CA 2.147 58.381 56.048 0.310 0.000 1.308 272 H CB 0.344 30.279 29.762 0.288 0.000 1.375 272 H HN 0.628 nan 8.280 nan 0.000 0.495 273 K N -0.630 119.950 120.400 0.301 0.000 2.399 273 K HA 0.192 4.512 4.320 0.000 0.000 0.196 273 K C 0.462 177.189 176.600 0.210 0.000 1.103 273 K CA 0.060 56.488 56.287 0.236 0.000 0.986 273 K CB 0.756 33.371 32.500 0.193 0.000 0.952 273 K HN -0.059 nan 8.250 nan 0.000 0.541 274 I N 0.919 121.581 120.570 0.153 0.000 3.062 274 I HA 0.303 4.473 4.170 0.000 0.000 0.318 274 I C -0.379 175.722 176.117 -0.026 0.000 1.026 274 I CA -0.597 60.746 61.300 0.072 0.000 1.096 274 I CB 1.989 39.988 38.000 -0.001 0.000 1.348 274 I HN -0.009 nan 8.210 nan 0.000 0.543 275 S N 2.032 117.658 115.700 -0.122 0.000 2.570 275 S HA 0.593 5.063 4.470 0.000 0.000 0.286 275 S C -1.075 173.288 174.600 -0.395 0.000 1.143 275 S CA -0.530 57.456 58.200 -0.357 0.000 0.921 275 S CB 0.959 63.855 63.200 -0.507 0.000 1.108 275 S HN 0.343 nan 8.310 nan 0.000 0.456 276 I N 3.015 123.249 120.570 -0.561 0.000 2.441 276 I HA 0.547 4.717 4.170 0.000 0.000 0.295 276 I C -1.319 174.408 176.117 -0.650 0.000 0.994 276 I CA -0.649 60.395 61.300 -0.426 0.000 1.144 276 I CB 1.468 39.288 38.000 -0.300 0.000 1.314 276 I HN 0.493 nan 8.210 nan 0.000 0.445 277 F N 4.157 123.967 119.950 -0.233 0.000 2.460 277 F HA 0.406 4.933 4.527 0.000 0.000 0.341 277 F C 0.209 175.873 175.800 -0.225 0.000 1.130 277 F CA -0.560 57.313 58.000 -0.212 0.000 0.962 277 F CB 1.439 40.332 39.000 -0.178 0.000 1.171 277 F HN 0.458 nan 8.300 nan 0.000 0.436 278 E N 1.740 121.884 120.200 -0.093 0.000 2.392 278 E HA 0.876 5.226 4.350 0.000 0.000 0.269 278 E C -1.495 175.008 176.600 -0.160 0.000 0.924 278 E CA -1.554 54.754 56.400 -0.153 0.000 0.784 278 E CB 2.134 31.727 29.700 -0.178 0.000 1.292 278 E HN 0.517 nan 8.360 nan 0.000 0.447 279 A N 0.786 123.466 122.820 -0.234 0.000 2.316 279 A HA 0.424 4.744 4.320 0.000 0.000 0.284 279 A C 0.753 178.100 177.584 -0.395 0.000 1.115 279 A CA -0.438 51.396 52.037 -0.337 0.000 0.812 279 A CB 0.811 19.491 19.000 -0.532 0.000 1.064 279 A HN 0.777 nan 8.150 nan 0.000 0.489 280 V N -0.248 119.475 119.914 -0.318 0.000 3.647 280 V HA 0.156 4.276 4.120 0.000 0.000 0.279 280 V C 0.708 176.706 176.094 -0.160 0.000 1.314 280 V CA 0.729 62.906 62.300 -0.205 0.000 1.125 280 V CB -2.352 29.403 31.823 -0.113 0.000 0.907 280 V HN 0.933 nan 8.190 nan 0.000 0.434 281 H N 0.292 119.334 119.070 -0.046 0.000 2.581 281 H HA 0.746 5.302 4.556 0.000 0.000 0.369 281 H C 0.843 176.146 175.328 -0.042 0.000 1.351 281 H CA -0.058 55.964 56.048 -0.043 0.000 1.434 281 H CB 0.031 29.764 29.762 -0.049 0.000 1.558 281 H HN 0.226 nan 8.280 nan 0.000 0.608 282 G N -0.935 107.980 108.800 0.193 0.000 2.509 282 G HA2 0.251 4.211 3.960 0.000 0.000 0.269 282 G HA3 0.251 4.211 3.960 0.000 0.000 0.269 282 G C 0.292 175.273 174.900 0.135 0.000 1.416 282 G CA -0.352 44.810 45.100 0.103 0.000 1.052 282 G HN 0.653 nan 8.290 nan 0.000 0.542 283 S N -0.163 115.573 115.700 0.060 0.000 2.558 283 S HA 0.310 4.780 4.470 0.000 0.000 0.217 283 S C 1.512 176.125 174.600 0.023 0.000 0.975 283 S CA 0.676 58.903 58.200 0.045 0.000 0.912 283 S CB 0.081 63.294 63.200 0.021 0.000 0.776 283 S HN 1.804 nan 8.310 nan 0.000 0.526 284 A N 2.594 125.420 122.820 0.010 0.000 2.208 284 A HA -0.144 4.176 4.320 0.000 0.000 0.277 284 A C -0.544 177.029 177.584 -0.018 0.000 1.377 284 A CA 0.728 52.753 52.037 -0.020 0.000 0.758 284 A CB -1.358 17.607 19.000 -0.058 0.000 1.122 284 A HN 0.459 nan 8.150 nan 0.000 0.350 285 P HA -0.164 nan 4.420 nan 0.000 0.222 285 P C 0.816 178.108 177.300 -0.012 0.000 1.147 285 P CA 1.498 64.593 63.100 -0.008 0.000 0.790 285 P CB -0.025 31.672 31.700 -0.004 0.000 0.780 286 D N -0.970 119.420 120.400 -0.016 0.000 2.348 286 D HA -0.018 4.622 4.640 0.000 0.000 0.211 286 D C 1.508 177.795 176.300 -0.021 0.000 0.998 286 D CA 0.151 54.142 54.000 -0.016 0.000 0.873 286 D CB -0.384 40.407 40.800 -0.015 0.000 0.925 286 D HN 0.181 nan 8.370 nan 0.000 0.524 287 I N 0.760 121.314 120.570 -0.028 0.000 4.082 287 I HA 0.231 4.401 4.170 0.000 0.000 0.337 287 I C 0.302 176.399 176.117 -0.032 0.000 1.352 287 I CA -0.491 60.789 61.300 -0.034 0.000 1.097 287 I CB 0.284 38.254 38.000 -0.050 0.000 1.048 287 I HN -0.071 nan 8.210 nan 0.000 0.393 288 A N -0.011 122.794 122.820 -0.025 0.000 2.454 288 A HA 0.518 4.838 4.320 0.000 0.000 0.260 288 A C 1.520 179.094 177.584 -0.017 0.000 1.106 288 A CA 0.566 52.591 52.037 -0.020 0.000 0.780 288 A CB -0.489 18.503 19.000 -0.013 0.000 1.044 288 A HN 0.811 nan 8.150 nan 0.000 0.498 289 G N 1.740 110.530 108.800 -0.017 0.000 2.299 289 G HA2 -0.319 3.641 3.960 0.000 0.000 0.237 289 G HA3 -0.319 3.641 3.960 0.000 0.000 0.237 289 G C 0.824 175.716 174.900 -0.013 0.000 1.027 289 G CA 0.703 45.795 45.100 -0.013 0.000 0.619 289 G HN 0.750 nan 8.290 nan 0.000 0.513 290 Q N 0.139 119.929 119.800 -0.016 0.000 2.482 290 Q HA 0.317 4.657 4.340 0.000 0.000 0.209 290 Q C 0.940 176.930 176.000 -0.016 0.000 0.961 290 Q CA 0.583 56.377 55.803 -0.015 0.000 0.945 290 Q CB 0.209 28.937 28.738 -0.017 0.000 1.012 290 Q HN 0.517 nan 8.270 nan 0.000 0.515 291 D N -0.244 120.145 120.400 -0.019 0.000 2.775 291 D HA -0.163 4.477 4.640 0.000 0.000 0.235 291 D C -0.141 176.143 176.300 -0.027 0.000 1.120 291 D CA 0.836 54.825 54.000 -0.018 0.000 0.708 291 D CB -0.715 40.082 40.800 -0.006 0.000 1.084 291 D HN 0.339 nan 8.370 nan 0.000 0.434 292 K N -0.900 119.474 120.400 -0.044 0.000 2.402 292 K HA 0.453 4.774 4.320 0.000 0.000 0.203 292 K C 1.093 177.634 176.600 -0.099 0.000 1.077 292 K CA 0.237 56.488 56.287 -0.061 0.000 1.051 292 K CB 0.825 33.292 32.500 -0.054 0.000 0.907 292 K HN 0.242 nan 8.250 nan 0.000 0.554 293 A N 2.265 125.025 122.820 -0.101 0.000 2.433 293 A HA 0.012 4.332 4.320 0.000 0.000 0.250 293 A C 0.092 177.559 177.584 -0.195 0.000 1.113 293 A CA 0.260 52.210 52.037 -0.145 0.000 0.794 293 A CB 0.020 18.952 19.000 -0.113 0.000 1.067 293 A HN 0.247 nan 8.150 nan 0.000 0.510 294 N N -0.078 118.471 118.700 -0.252 0.000 2.617 294 N HA 0.313 5.053 4.740 0.000 0.000 0.263 294 N C -2.078 173.293 175.510 -0.232 0.000 1.074 294 N CA -2.082 50.776 53.050 -0.321 0.000 0.841 294 N CB 1.435 39.702 38.487 -0.367 0.000 1.221 294 N HN 0.189 nan 8.380 nan 0.000 0.529 295 P HA -0.131 nan 4.420 nan 0.000 0.220 295 P C 0.934 178.248 177.300 0.023 0.000 1.144 295 P CA 1.067 64.160 63.100 -0.012 0.000 0.800 295 P CB 0.217 31.961 31.700 0.073 0.000 0.772 296 T N 0.427 114.949 114.554 -0.053 0.000 2.649 296 T HA -0.247 4.103 4.350 0.000 0.000 0.268 296 T C 2.008 176.741 174.700 0.054 0.000 1.036 296 T CA 2.123 64.240 62.100 0.029 0.000 1.157 296 T CB -0.899 67.939 68.868 -0.051 0.000 0.861 296 T HN 0.177 nan 8.240 nan 0.000 0.445 297 A N 1.396 124.249 122.820 0.055 0.000 1.841 297 A HA -0.065 4.255 4.320 0.000 0.000 0.216 297 A C 2.288 179.908 177.584 0.061 0.000 1.199 297 A CA 1.738 53.833 52.037 0.096 0.000 0.621 297 A CB -1.061 18.097 19.000 0.262 0.000 0.835 297 A HN 0.396 nan 8.150 nan 0.000 0.445 298 L N -0.984 120.281 121.223 0.070 0.000 2.042 298 L HA -0.131 4.209 4.340 0.000 0.000 0.210 298 L C 2.220 179.099 176.870 0.015 0.000 1.076 298 L CA 1.704 56.543 54.840 -0.002 0.000 0.749 298 L CB -0.768 41.286 42.059 -0.008 0.000 0.893 298 L HN 0.299 nan 8.230 nan 0.000 0.432 299 L N -0.743 120.519 121.223 0.065 0.000 2.043 299 L HA -0.237 4.103 4.340 0.000 0.000 0.212 299 L C 2.426 179.366 176.870 0.118 0.000 1.075 299 L CA 1.850 56.757 54.840 0.112 0.000 0.752 299 L CB -0.880 41.276 42.059 0.161 0.000 0.891 299 L HN 0.302 nan 8.230 nan 0.000 0.432 300 L N -1.875 119.404 121.223 0.094 0.000 2.217 300 L HA -0.135 4.205 4.340 0.000 0.000 0.211 300 L C 2.305 179.222 176.870 0.077 0.000 1.107 300 L CA 0.796 55.689 54.840 0.090 0.000 0.783 300 L CB -0.448 41.659 42.059 0.080 0.000 0.919 300 L HN 0.166 nan 8.230 nan 0.000 0.442 301 S N -0.682 115.051 115.700 0.055 0.000 2.423 301 S HA -0.120 4.350 4.470 0.000 0.000 0.231 301 S C 2.180 176.783 174.600 0.005 0.000 1.014 301 S CA 1.195 59.432 58.200 0.062 0.000 0.965 301 S CB -0.053 63.167 63.200 0.034 0.000 0.785 301 S HN 0.391 nan 8.310 nan 0.000 0.495 302 S N 1.411 117.120 115.700 0.016 0.000 2.348 302 S HA -0.028 4.442 4.470 0.000 0.000 0.221 302 S C 1.289 175.950 174.600 0.101 0.000 1.033 302 S CA 0.530 58.771 58.200 0.068 0.000 1.010 302 S CB -0.492 62.837 63.200 0.215 0.000 0.891 302 S HN 0.297 nan 8.310 nan 0.000 0.442 307 N N 0.261 118.931 118.700 -0.051 0.000 2.061 307 N HA -0.180 4.560 4.740 0.000 0.000 0.193 307 N C 0.939 176.466 175.510 0.028 0.000 1.030 307 N CA 1.412 54.460 53.050 -0.003 0.000 0.856 307 N CB -0.438 38.067 38.487 0.030 0.000 1.023 307 N HN 0.517 nan 8.380 nan 0.000 0.424 311 L N 3.088 124.287 121.223 -0.041 0.000 2.912 311 L HA 0.143 4.483 4.340 0.000 0.000 0.246 311 L C 2.153 179.049 176.870 0.044 0.000 1.371 311 L CA 0.086 54.936 54.840 0.016 0.000 1.196 311 L CB -0.985 41.042 42.059 -0.055 0.000 1.596 311 L HN 0.062 nan 8.230 nan 0.000 0.429 312 T N -0.131 114.435 114.554 0.020 0.000 2.567 312 T HA -0.289 4.062 4.350 0.000 0.000 0.261 312 T C 1.739 176.441 174.700 0.003 0.000 1.123 312 T CA 2.243 64.347 62.100 0.007 0.000 1.166 312 T CB -0.259 68.608 68.868 -0.002 0.000 0.860 312 T HN 0.551 nan 8.240 nan 0.000 0.436 313 N N 0.830 119.525 118.700 -0.008 0.000 2.091 313 N HA -0.159 4.581 4.740 0.000 0.000 0.193 313 N C 1.741 177.175 175.510 -0.127 0.000 1.021 313 N CA 1.817 54.819 53.050 -0.080 0.000 0.862 313 N CB -0.676 37.734 38.487 -0.128 0.000 1.018 313 N HN 0.607 nan 8.380 nan 0.000 0.429 314 H N 0.692 119.715 119.070 -0.078 0.000 2.363 314 H HA 0.143 4.699 4.556 0.000 0.000 0.301 314 H C 2.154 177.411 175.328 -0.117 0.000 1.074 314 H CA 1.512 57.488 56.048 -0.120 0.000 1.354 314 H CB -0.221 29.434 29.762 -0.179 0.000 1.397 314 H HN 0.293 nan 8.280 nan 0.000 0.516 315 A N 1.074 123.914 122.820 0.034 0.000 1.851 315 A HA -0.234 4.086 4.320 0.000 0.000 0.216 315 A C 1.829 179.418 177.584 0.008 0.000 1.195 315 A CA 2.125 54.168 52.037 0.010 0.000 0.622 315 A CB -0.578 18.426 19.000 0.007 0.000 0.831 315 A HN 0.366 nan 8.150 nan 0.000 0.444 316 D N -0.819 119.579 120.400 -0.003 0.000 2.182 316 D HA -0.202 4.438 4.640 0.000 0.000 0.201 316 D C 2.003 178.294 176.300 -0.015 0.000 0.986 316 D CA 1.553 55.548 54.000 -0.007 0.000 0.847 316 D CB -0.442 40.347 40.800 -0.018 0.000 0.942 316 D HN 0.747 nan 8.370 nan 0.000 0.467 317 Q N 0.259 120.038 119.800 -0.035 0.000 2.016 317 Q HA -0.110 4.230 4.340 0.000 0.000 0.200 317 Q C 2.204 178.193 176.000 -0.019 0.000 0.978 317 Q CA 1.037 56.813 55.803 -0.045 0.000 0.833 317 Q CB -0.074 28.609 28.738 -0.091 0.000 0.895 317 Q HN 0.300 nan 8.270 nan 0.000 0.427 318 I N 0.406 120.972 120.570 -0.006 0.000 2.676 318 I HA -0.195 3.975 4.170 0.000 0.000 0.259 318 I C 2.545 178.691 176.117 0.047 0.000 1.194 318 I CA 0.800 62.114 61.300 0.024 0.000 1.473 318 I CB -0.245 37.776 38.000 0.034 0.000 1.096 318 I HN 0.400 nan 8.210 nan 0.000 0.443 319 Q N 1.250 121.074 119.800 0.041 0.000 2.252 319 Q HA -0.122 4.218 4.340 0.000 0.000 0.195 319 Q C 1.960 177.983 176.000 0.038 0.000 0.974 319 Q CA 0.889 56.723 55.803 0.051 0.000 0.846 319 Q CB 0.004 28.774 28.738 0.053 0.000 0.943 319 Q HN 0.283 nan 8.270 nan 0.000 0.516 320 N N 0.493 119.208 118.700 0.025 0.000 2.036 320 N HA -0.149 4.591 4.740 0.000 0.000 0.195 320 N C 0.576 176.095 175.510 0.014 0.000 1.037 320 N CA 1.698 54.759 53.050 0.018 0.000 0.855 320 N CB -0.181 38.310 38.487 0.007 0.000 1.033 320 N HN 0.381 nan 8.380 nan 0.000 0.423 321 A N -0.685 122.137 122.820 0.004 0.000 2.710 321 A HA 0.591 4.911 4.320 0.000 0.000 0.253 321 A C 0.578 178.163 177.584 0.001 0.000 1.658 321 A CA 0.080 52.115 52.037 -0.002 0.000 0.851 321 A CB -0.375 18.617 19.000 -0.013 0.000 1.658 321 A HN 0.647 nan 8.150 nan 0.000 0.585 322 V N -2.879 117.026 119.914 -0.015 0.000 2.305 322 V HA -0.404 3.716 4.120 0.000 0.000 0.142 322 V C 1.640 177.724 176.094 -0.017 0.000 2.750 322 V CA 1.795 64.077 62.300 -0.029 0.000 2.087 322 V CB -2.484 29.334 31.823 -0.009 0.000 1.213 322 V HN 1.999 nan 8.190 nan 0.000 0.465 323 L N -2.928 118.279 121.223 -0.027 0.000 2.403 323 L HA -0.384 3.956 4.340 0.000 0.000 0.237 323 L C 2.243 179.166 176.870 0.089 0.000 1.138 323 L CA 2.943 57.808 54.840 0.042 0.000 0.841 323 L CB -2.054 40.111 42.059 0.177 0.000 0.979 323 L HN 0.903 nan 8.230 nan 0.000 0.435 324 S N -1.479 114.272 115.700 0.086 0.000 2.392 324 S HA -0.242 4.228 4.470 0.000 0.000 0.232 324 S C 1.930 176.570 174.600 0.066 0.000 1.041 324 S CA 2.158 60.409 58.200 0.084 0.000 1.026 324 S CB -0.390 62.852 63.200 0.069 0.000 0.845 324 S HN 0.706 nan 8.310 nan 0.000 0.465 325 T N 0.630 115.205 114.554 0.036 0.000 3.031 325 T HA 0.129 4.479 4.350 0.000 0.000 0.254 325 T C 1.649 176.352 174.700 0.005 0.000 1.060 325 T CA 0.810 62.922 62.100 0.021 0.000 1.135 325 T CB -0.189 68.683 68.868 0.006 0.000 0.896 325 T HN 0.511 nan 8.240 nan 0.000 0.472 326 I N 0.882 121.431 120.570 -0.035 0.000 2.830 326 I HA 0.319 4.489 4.170 0.000 0.000 0.263 326 I C 1.777 177.886 176.117 -0.013 0.000 1.230 326 I CA 0.940 62.184 61.300 -0.093 0.000 1.480 326 I CB -0.338 37.500 38.000 -0.271 0.000 1.095 326 I HN 0.084 nan 8.210 nan 0.000 0.455 327 A N 0.472 123.347 122.820 0.092 0.000 2.223 327 A HA 0.351 4.671 4.320 0.000 0.000 0.222 327 A C 0.628 178.290 177.584 0.130 0.000 1.317 327 A CA 0.132 52.285 52.037 0.195 0.000 0.985 327 A CB -1.007 18.127 19.000 0.224 0.000 0.858 327 A HN 0.410 nan 8.150 nan 0.000 0.496 328 S N 0.032 115.783 115.700 0.085 0.000 2.774 328 S HA 0.635 5.105 4.470 0.000 0.000 0.297 328 S C -0.108 174.524 174.600 0.054 0.000 1.143 328 S CA -0.012 58.231 58.200 0.070 0.000 1.090 328 S CB 1.207 64.440 63.200 0.055 0.000 1.019 328 S HN 1.592 nan 8.310 nan 0.000 0.482 329 G N 4.692 113.529 108.800 0.062 0.000 3.306 329 G HA2 0.022 3.982 3.960 0.000 0.000 0.672 329 G HA3 0.022 3.982 3.960 0.000 0.000 0.672 329 G C -2.838 172.101 174.900 0.067 0.000 1.212 329 G CA -1.008 44.123 45.100 0.052 0.000 1.150 329 G HN 0.408 nan 8.290 nan 0.000 0.509 330 P HA -0.051 nan 4.420 nan 0.000 0.228 330 P C 1.843 179.181 177.300 0.064 0.000 1.151 330 P CA 1.377 64.519 63.100 0.070 0.000 0.770 330 P CB 0.309 32.045 31.700 0.059 0.000 0.786 331 E N -0.678 119.554 120.200 0.054 0.000 2.150 331 E HA -0.124 4.226 4.350 0.000 0.000 0.193 331 E C 0.748 177.387 176.600 0.066 0.000 0.985 331 E CA 0.960 57.389 56.400 0.049 0.000 0.814 331 E CB -0.771 28.950 29.700 0.034 0.000 0.752 331 E HN 0.273 nan 8.360 nan 0.000 0.466 332 N N 1.048 119.796 118.700 0.079 0.000 2.295 332 N HA 0.082 4.822 4.740 0.000 0.000 0.273 332 N C 0.343 175.972 175.510 0.197 0.000 1.318 332 N CA -0.100 53.029 53.050 0.131 0.000 0.935 332 N CB -0.002 38.534 38.487 0.082 0.000 1.061 332 N HN 0.037 nan 8.380 nan 0.000 0.462 333 R N -1.636 119.065 120.500 0.334 0.000 3.752 333 R HA -0.131 4.209 4.340 0.000 0.000 0.536 333 R C -0.655 175.684 176.300 0.065 0.000 0.241 333 R CA 0.710 56.933 56.100 0.204 0.000 1.666 333 R CB -1.931 28.434 30.300 0.107 0.000 1.026 333 R HN 0.670 nan 8.270 nan 0.000 0.556 334 T N -1.046 113.446 114.554 -0.103 0.000 2.883 334 T HA 0.472 4.822 4.350 0.000 0.000 0.284 334 T C 1.441 176.087 174.700 -0.091 0.000 1.041 334 T CA -0.289 61.732 62.100 -0.132 0.000 1.007 334 T CB 1.687 70.393 68.868 -0.270 0.000 1.220 334 T HN 0.664 nan 8.240 nan 0.000 0.552 335 G N 1.046 109.798 108.800 -0.080 0.000 2.450 335 G HA2 -0.234 3.726 3.960 0.000 0.000 0.220 335 G HA3 -0.234 3.726 3.960 0.000 0.000 0.220 335 G C 1.118 175.983 174.900 -0.058 0.000 1.130 335 G CA 1.145 46.214 45.100 -0.051 0.000 0.760 335 G HN 0.900 nan 8.290 nan 0.000 0.557 336 D N 0.325 120.658 120.400 -0.112 0.000 2.350 336 D HA -0.060 4.580 4.640 0.000 0.000 0.216 336 D C 1.633 177.842 176.300 -0.152 0.000 0.968 336 D CA 0.418 54.342 54.000 -0.127 0.000 0.894 336 D CB -0.167 40.521 40.800 -0.187 0.000 0.909 336 D HN 0.403 nan 8.370 nan 0.000 0.520 337 L N -0.562 120.571 121.223 -0.149 0.000 3.202 337 L HA 0.456 4.796 4.340 0.000 0.000 0.278 337 L C 1.059 178.005 176.870 0.126 0.000 1.268 337 L CA -0.004 54.762 54.840 -0.123 0.000 1.034 337 L CB 0.533 42.390 42.059 -0.337 0.000 1.407 337 L HN 0.045 nan 8.230 nan 0.000 0.581 338 A N -0.550 122.329 122.820 0.099 0.000 3.995 338 A HA -0.194 4.126 4.320 0.000 0.000 0.247 338 A C 1.259 178.878 177.584 0.058 0.000 0.802 338 A CA 0.844 52.936 52.037 0.092 0.000 1.413 338 A CB -2.154 16.921 19.000 0.126 0.000 1.038 338 A HN 0.553 nan 8.150 nan 0.000 0.728 339 G N -1.222 107.608 108.800 0.051 0.000 2.794 339 G HA2 0.394 4.354 3.960 0.000 0.000 0.249 339 G HA3 0.394 4.354 3.960 0.000 0.000 0.249 339 G C 0.981 175.900 174.900 0.032 0.000 1.236 339 G CA 1.282 46.410 45.100 0.048 0.000 0.880 339 G HN 1.696 nan 8.290 nan 0.000 0.586 340 T N -3.102 111.476 114.554 0.041 0.000 3.003 340 T HA 0.570 4.920 4.350 0.000 0.000 0.261 340 T C 1.007 175.728 174.700 0.036 0.000 1.003 340 T CA 0.644 62.762 62.100 0.031 0.000 0.917 340 T CB 0.232 69.118 68.868 0.031 0.000 1.084 340 T HN 0.900 nan 8.240 nan 0.000 0.522 341 A N 1.764 124.619 122.820 0.058 0.000 2.332 341 A HA 0.621 4.941 4.320 0.000 0.000 0.258 341 A C 0.646 178.264 177.584 0.056 0.000 1.087 341 A CA -0.194 51.890 52.037 0.079 0.000 0.802 341 A CB 0.360 19.450 19.000 0.151 0.000 1.042 341 A HN 0.387 nan 8.150 nan 0.000 0.489 342 T N -0.771 113.821 114.554 0.062 0.000 2.881 342 T HA 0.315 4.665 4.350 0.000 0.000 0.278 342 T C 1.441 176.179 174.700 0.065 0.000 0.982 342 T CA 0.392 62.515 62.100 0.039 0.000 0.989 342 T CB 0.679 69.566 68.868 0.032 0.000 1.058 342 T HN 0.557 nan 8.240 nan 0.000 0.529 343 T N 1.998 116.568 114.554 0.027 0.000 2.720 343 T HA -0.094 4.256 4.350 0.000 0.000 0.268 343 T C 2.236 176.998 174.700 0.103 0.000 1.037 343 T CA 1.974 64.101 62.100 0.045 0.000 1.144 343 T CB -0.530 68.340 68.868 0.004 0.000 0.864 343 T HN 0.621 nan 8.240 nan 0.000 0.444 344 S N 1.652 117.393 115.700 0.069 0.000 2.354 344 S HA -0.154 4.316 4.470 0.000 0.000 0.219 344 S C 2.515 177.164 174.600 0.081 0.000 1.035 344 S CA 1.728 59.966 58.200 0.064 0.000 1.037 344 S CB -0.569 62.654 63.200 0.039 0.000 0.956 344 S HN 0.774 nan 8.310 nan 0.000 0.428 345 S N 0.868 116.618 115.700 0.085 0.000 2.423 345 S HA -0.044 4.426 4.470 0.000 0.000 0.231 345 S C 1.637 176.298 174.600 0.102 0.000 1.014 345 S CA 0.731 58.976 58.200 0.076 0.000 0.965 345 S CB -0.666 62.574 63.200 0.066 0.000 0.785 345 S HN 0.435 nan 8.310 nan 0.000 0.495 346 F N 3.645 123.599 119.950 0.006 0.000 2.186 346 F HA -0.065 4.462 4.527 0.000 0.000 0.299 346 F C 2.509 178.320 175.800 0.018 0.000 1.090 346 F CA 1.804 59.809 58.000 0.009 0.000 1.307 346 F CB -0.804 38.197 39.000 0.001 0.000 1.019 346 F HN 0.316 nan 8.300 nan 0.000 0.489 347 T N -0.375 114.268 114.554 0.149 0.000 2.737 347 T HA -0.193 4.157 4.350 0.000 0.000 0.265 347 T C 1.699 176.397 174.700 -0.003 0.000 1.038 347 T CA 1.437 63.584 62.100 0.077 0.000 1.144 347 T CB -0.672 68.263 68.868 0.112 0.000 0.866 347 T HN 0.516 nan 8.240 nan 0.000 0.434 348 E N 2.495 122.696 120.200 0.002 0.000 2.072 348 E HA 0.031 4.382 4.350 0.000 0.000 0.190 348 E C 2.597 179.165 176.600 -0.053 0.000 0.982 348 E CA 0.954 57.347 56.400 -0.013 0.000 0.803 348 E CB -0.551 29.151 29.700 0.003 0.000 0.755 348 E HN 0.545 nan 8.360 nan 0.000 0.453 349 A N 1.716 124.486 122.820 -0.082 0.000 2.032 349 A HA -0.123 4.197 4.320 0.000 0.000 0.221 349 A C 2.495 179.963 177.584 -0.193 0.000 1.165 349 A CA 1.356 53.318 52.037 -0.125 0.000 0.645 349 A CB -0.716 18.203 19.000 -0.136 0.000 0.807 349 A HN 0.177 nan 8.150 nan 0.000 0.453 350 V N 0.143 119.900 119.914 -0.262 0.000 2.255 350 V HA -0.196 3.924 4.120 0.000 0.000 0.243 350 V C 2.368 178.396 176.094 -0.110 0.000 1.038 350 V CA 1.764 63.912 62.300 -0.254 0.000 1.008 350 V CB -0.478 31.173 31.823 -0.288 0.000 0.645 350 V HN 0.591 nan 8.190 nan 0.000 0.449 351 I N 0.028 120.562 120.570 -0.061 0.000 2.399 351 I HA -0.276 3.894 4.170 0.000 0.000 0.254 351 I C 2.529 178.631 176.117 -0.024 0.000 1.146 351 I CA 1.338 62.627 61.300 -0.018 0.000 1.412 351 I CB -0.577 37.428 38.000 0.007 0.000 1.076 351 I HN 0.370 nan 8.210 nan 0.000 0.432 352 K N 1.462 121.839 120.400 -0.038 0.000 2.009 352 K HA -0.158 4.162 4.320 0.000 0.000 0.210 352 K C 1.581 178.162 176.600 -0.031 0.000 1.049 352 K CA 1.181 57.449 56.287 -0.031 0.000 0.929 352 K CB -0.501 31.977 32.500 -0.036 0.000 0.714 352 K HN 0.465 nan 8.250 nan 0.000 0.440 353 R N 1.598 122.072 120.500 -0.043 0.000 2.547 353 R HA 0.128 4.468 4.340 0.000 0.000 0.258 353 R C 0.723 177.005 176.300 -0.030 0.000 1.115 353 R CA -0.209 55.870 56.100 -0.036 0.000 1.152 353 R CB -0.749 29.526 30.300 -0.042 0.000 1.221 353 R HN 0.015 nan 8.270 nan 0.000 0.539 354 L N 0.000 121.208 121.223 -0.025 0.000 2.949 354 L HA 0.000 4.340 4.340 0.000 0.000 0.249 354 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 354 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 354 L HN 0.000 nan 8.230 nan 0.000 0.502