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 2qj3_1_B DATA FIRST_RESID -17 DATA SEQUENCE SSHHHHHHSS GLVPRGSHMI ALLAPGQGSQ TEGMLSPWLQ LPGAADQIAA DATA SEQUENCE WSKAADLDLA RLGTTASTEE ITDTAVAQPL IVAATLLAHQ ELARRCVLAG DATA SEQUENCE KDVIVAGHSV GEIAAYAIAG VIAADDAVAL AATRGAEMAK ACATEPTGMS DATA SEQUENCE AVLGGDETEV LSRLEQLDLV PANRNAAGQI VAAGRLTALE KLAEDPPAKA DATA SEQUENCE RVRALGVAGA FHTEFMAPAL DGFAAAAANI ATADPTATLL SNRDGKPVTS DATA SEQUENCE AAAAMDTLVS QLTQPVRWDL CTATLREHTV TAIVEFPPAG TLSGIAKREL DATA SEQUENCE RGVPARAVKS PADLDELANL 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 -17 S HA 0.000 nan 4.470 nan 0.000 0.327 -17 S C 0.000 174.574 174.600 -0.044 0.000 1.055 -17 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 -17 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 -16 S N 2.233 117.919 115.700 -0.023 0.000 2.585 -16 S HA 0.637 5.107 4.470 0.000 0.000 0.273 -16 S C -0.028 174.607 174.600 0.059 0.000 1.339 -16 S CA -0.066 58.118 58.200 -0.027 0.000 1.028 -16 S CB 0.060 63.268 63.200 0.014 0.000 0.906 -16 S HN 0.869 nan 8.310 nan 0.000 0.528 -15 H N -1.042 118.040 119.070 0.019 0.000 2.960 -15 H HA 0.518 5.074 4.556 0.000 0.000 0.338 -15 H C -1.168 174.194 175.328 0.056 0.000 1.261 -15 H CA -1.118 54.936 56.048 0.010 0.000 1.136 -15 H CB 1.382 31.108 29.762 -0.060 0.000 1.875 -15 H HN 0.849 nan 8.280 nan 0.000 0.550 -14 H N 0.940 120.025 119.070 0.026 0.000 2.529 -14 H HA 0.177 4.733 4.556 0.000 0.000 0.348 -14 H C -0.984 174.212 175.328 -0.220 0.000 1.079 -14 H CA -0.665 55.366 56.048 -0.028 0.000 1.198 -14 H CB 1.288 31.069 29.762 0.031 0.000 1.521 -14 H HN 0.689 nan 8.280 nan 0.000 0.514 -13 H N 5.412 124.058 119.070 -0.706 0.000 2.819 -13 H HA 0.010 4.566 4.556 0.000 0.000 0.303 -13 H C 0.608 175.487 175.328 -0.748 0.000 1.058 -13 H CA -0.141 55.495 56.048 -0.688 0.000 1.471 -13 H CB 0.445 29.896 29.762 -0.517 0.000 1.480 -13 H HN 0.658 nan 8.280 nan 0.000 0.517 -12 H N 2.843 121.759 119.070 -0.257 0.000 2.948 -12 H HA 0.033 4.589 4.556 0.000 0.000 0.351 -12 H C -0.568 174.689 175.328 -0.118 0.000 1.079 -12 H CA 0.110 56.087 56.048 -0.118 0.000 1.407 -12 H CB 0.431 30.135 29.762 -0.097 0.000 1.373 -12 H HN 0.649 nan 8.280 nan 0.000 0.605 -11 H N 2.194 121.188 119.070 -0.128 0.000 2.473 -11 H HA 0.191 4.747 4.556 0.000 0.000 0.327 -11 H C -0.272 174.916 175.328 -0.234 0.000 1.105 -11 H CA -0.779 55.149 56.048 -0.200 0.000 1.280 -11 H CB 0.871 30.615 29.762 -0.030 0.000 1.450 -11 H HN 0.693 nan 8.280 nan 0.000 0.492 -10 H N 0.226 119.386 119.070 0.150 0.000 2.467 -10 H HA 0.156 4.712 4.556 0.000 0.000 0.331 -10 H C 0.193 175.556 175.328 0.059 0.000 1.120 -10 H CA -0.843 55.242 56.048 0.063 0.000 1.270 -10 H CB 1.019 30.800 29.762 0.032 0.000 1.466 -10 H HN 0.583 nan 8.280 nan 0.000 0.504 -9 S N 1.785 117.572 115.700 0.145 0.000 2.603 -9 S HA 0.306 4.776 4.470 0.000 0.000 0.268 -9 S C 0.191 174.839 174.600 0.081 0.000 1.317 -9 S CA -0.974 57.283 58.200 0.094 0.000 1.012 -9 S CB 0.952 64.188 63.200 0.059 0.000 0.926 -9 S HN 0.631 nan 8.310 nan 0.000 0.539 -8 S N 1.271 117.008 115.700 0.062 0.000 2.652 -8 S HA 0.792 5.262 4.470 0.000 0.000 0.267 -8 S C 1.066 175.687 174.600 0.035 0.000 1.201 -8 S CA -0.218 58.010 58.200 0.047 0.000 0.996 -8 S CB -0.387 62.838 63.200 0.040 0.000 1.054 -8 S HN 1.902 nan 8.310 nan 0.000 0.561 -7 G N -0.350 108.466 108.800 0.026 0.000 2.542 -7 G HA2 -0.177 3.783 3.960 0.000 0.000 0.235 -7 G HA3 -0.177 3.783 3.960 0.000 0.000 0.235 -7 G C -0.696 174.214 174.900 0.017 0.000 1.286 -7 G CA -0.198 44.914 45.100 0.020 0.000 0.904 -7 G HN 0.912 nan 8.290 nan 0.000 0.577 -6 L N 1.319 122.551 121.223 0.014 0.000 2.395 -6 L HA 0.524 4.864 4.340 0.000 0.000 0.268 -6 L C 0.973 177.850 176.870 0.012 0.000 1.223 -6 L CA -0.040 54.807 54.840 0.011 0.000 1.093 -6 L CB 0.049 42.113 42.059 0.009 0.000 1.349 -6 L HN 1.187 nan 8.230 nan 0.000 0.427 -5 V N 3.797 123.719 119.914 0.014 0.000 2.383 -5 V HA 0.640 4.760 4.120 0.000 0.000 0.275 -5 V C -1.727 174.373 176.094 0.010 0.000 1.036 -5 V CA -1.493 60.815 62.300 0.014 0.000 0.889 -5 V CB 0.265 32.099 31.823 0.019 0.000 0.985 -5 V HN 0.604 nan 8.190 nan 0.000 0.459 -4 P HA 0.172 nan 4.420 nan 0.000 0.271 -4 P C -0.300 177.005 177.300 0.008 0.000 1.233 -4 P CA -0.501 62.603 63.100 0.008 0.000 0.789 -4 P CB 0.603 32.308 31.700 0.009 0.000 0.951 -3 R N 0.537 121.040 120.500 0.004 0.000 2.370 -3 R HA 0.474 4.814 4.340 0.000 0.000 0.309 -3 R C 0.100 176.405 176.300 0.008 0.000 1.059 -3 R CA 0.285 56.386 56.100 0.002 0.000 0.981 -3 R CB -0.329 29.968 30.300 -0.005 0.000 0.972 -3 R HN 0.810 nan 8.270 nan 0.000 0.437 -2 G N 0.770 109.580 108.800 0.015 0.000 2.606 -2 G HA2 0.305 4.265 3.960 0.000 0.000 0.300 -2 G HA3 0.305 4.265 3.960 0.000 0.000 0.300 -2 G C -1.754 173.172 174.900 0.043 0.000 1.360 -2 G CA -0.449 44.667 45.100 0.027 0.000 0.783 -2 G HN 0.487 nan 8.290 nan 0.000 0.484 -1 S N -1.063 114.669 115.700 0.053 0.000 2.538 -1 S HA 0.549 5.019 4.470 0.000 0.000 0.288 -1 S C -0.473 174.181 174.600 0.091 0.000 1.108 -1 S CA -0.686 57.532 58.200 0.031 0.000 0.971 -1 S CB 0.813 64.002 63.200 -0.019 0.000 1.041 -1 S HN 0.952 nan 8.310 nan 0.000 0.483 0 H N 3.424 122.501 119.070 0.013 0.000 2.502 0 H HA 0.390 4.946 4.556 0.000 0.000 0.268 0 H C -0.456 174.888 175.328 0.026 0.000 1.177 0 H CA -0.663 55.393 56.048 0.013 0.000 0.961 0 H CB -0.473 29.291 29.762 0.004 0.000 1.737 0 H HN 0.409 nan 8.280 nan 0.000 0.569 1 M N 1.942 121.484 119.600 -0.096 0.000 2.180 1 M HA 0.438 4.918 4.480 0.000 0.000 0.358 1 M C -1.317 174.980 176.300 -0.006 0.000 1.233 1 M CA -0.425 54.836 55.300 -0.065 0.000 1.114 1 M CB 0.570 33.140 32.600 -0.050 0.000 1.594 1 M HN 0.325 nan 8.290 nan 0.000 0.467 2 I N 4.014 124.589 120.570 0.008 0.000 2.533 2 I HA 0.619 4.789 4.170 0.000 0.000 0.290 2 I C -0.852 175.269 176.117 0.007 0.000 1.056 2 I CA -0.748 60.561 61.300 0.014 0.000 1.057 2 I CB 2.102 40.122 38.000 0.032 0.000 1.240 2 I HN 0.827 nan 8.210 nan 0.000 0.423 3 A N 7.641 130.456 122.820 -0.008 0.000 2.292 3 A HA 0.821 5.141 4.320 0.000 0.000 0.319 3 A C -0.813 176.764 177.584 -0.010 0.000 1.206 3 A CA -0.434 51.594 52.037 -0.015 0.000 0.835 3 A CB 0.558 19.538 19.000 -0.033 0.000 1.164 3 A HN 0.665 nan 8.150 nan 0.000 0.505 4 L N 3.173 124.407 121.223 0.018 0.000 2.296 4 L HA 0.521 4.861 4.340 0.000 0.000 0.286 4 L C -0.829 176.100 176.870 0.098 0.000 1.023 4 L CA -0.323 54.534 54.840 0.029 0.000 0.812 4 L CB 1.253 43.407 42.059 0.158 0.000 1.223 4 L HN 0.565 nan 8.230 nan 0.000 0.421 5 L N 3.171 124.444 121.223 0.084 0.000 2.333 5 L HA 0.708 5.048 4.340 0.000 0.000 0.280 5 L C 0.033 177.048 176.870 0.241 0.000 1.004 5 L CA -0.626 54.345 54.840 0.220 0.000 0.820 5 L CB 1.908 44.131 42.059 0.274 0.000 1.247 5 L HN 0.662 nan 8.230 nan 0.000 0.416 6 A N 5.301 128.273 122.820 0.254 0.000 2.260 6 A HA 0.754 5.074 4.320 0.000 0.000 0.308 6 A C -2.407 175.220 177.584 0.073 0.000 1.254 6 A CA -1.481 50.670 52.037 0.191 0.000 0.874 6 A CB 0.222 19.300 19.000 0.130 0.000 1.153 6 A HN 0.391 nan 8.150 nan 0.000 0.527 7 P HA 0.406 nan 4.420 nan 0.000 0.276 7 P C 0.332 177.592 177.300 -0.067 0.000 1.252 7 P CA 0.093 63.145 63.100 -0.078 0.000 0.802 7 P CB 1.490 33.150 31.700 -0.067 0.000 1.035 8 G N 0.073 108.811 108.800 -0.105 0.000 2.938 8 G HA2 0.260 4.220 3.960 0.000 0.000 0.258 8 G HA3 0.260 4.220 3.960 0.000 0.000 0.258 8 G C -0.702 174.166 174.900 -0.053 0.000 1.356 8 G CA -0.745 44.329 45.100 -0.043 0.000 1.052 8 G HN 0.486 nan 8.290 nan 0.000 0.550 9 Q N -0.691 119.099 119.800 -0.017 0.000 2.304 9 Q HA 0.332 4.672 4.340 0.000 0.000 0.315 9 Q C 1.037 177.035 176.000 -0.003 0.000 1.075 9 Q CA 1.604 57.409 55.803 0.003 0.000 0.988 9 Q CB 0.549 29.313 28.738 0.043 0.000 1.146 9 Q HN 0.999 nan 8.270 nan 0.000 0.383 10 G N 0.585 109.381 108.800 -0.007 0.000 3.302 10 G HA2 -0.184 3.776 3.960 0.000 0.000 0.216 10 G HA3 -0.184 3.776 3.960 0.000 0.000 0.216 10 G C 0.319 175.205 174.900 -0.024 0.000 1.008 10 G CA 0.162 45.250 45.100 -0.020 0.000 0.852 10 G HN 0.623 nan 8.290 nan 0.000 0.485 11 S N 1.210 116.895 115.700 -0.026 0.000 2.855 11 S HA 0.348 4.818 4.470 0.000 0.000 0.249 11 S C 0.484 175.087 174.600 0.006 0.000 1.033 11 S CA -0.040 58.151 58.200 -0.016 0.000 1.038 11 S CB 0.432 63.613 63.200 -0.031 0.000 0.960 11 S HN 0.733 nan 8.310 nan 0.000 0.548 12 Q N 1.570 121.377 119.800 0.010 0.000 2.313 12 Q HA 0.383 4.723 4.340 0.000 0.000 0.266 12 Q C -1.017 175.000 176.000 0.028 0.000 0.989 12 Q CA 0.297 56.114 55.803 0.024 0.000 0.890 12 Q CB 0.221 28.971 28.738 0.021 0.000 1.200 12 Q HN 0.166 nan 8.270 nan 0.000 0.396 13 T N 1.848 116.426 114.554 0.040 0.000 2.886 13 T HA 0.112 4.462 4.350 0.000 0.000 0.292 13 T C 0.828 175.553 174.700 0.042 0.000 1.012 13 T CA -0.417 61.706 62.100 0.037 0.000 0.982 13 T CB 1.868 70.759 68.868 0.039 0.000 1.018 13 T HN 0.762 nan 8.240 nan 0.000 0.451 14 E N 2.819 123.039 120.200 0.032 0.000 2.434 14 E HA -0.282 4.068 4.350 0.000 0.000 0.245 14 E C 1.186 177.809 176.600 0.038 0.000 1.097 14 E CA 2.278 58.696 56.400 0.031 0.000 1.123 14 E CB -0.428 29.286 29.700 0.023 0.000 0.977 14 E HN 0.825 nan 8.360 nan 0.000 0.480 15 G N -0.240 108.585 108.800 0.042 0.000 4.649 15 G HA2 0.384 4.344 3.960 0.000 0.000 0.312 15 G HA3 0.384 4.344 3.960 0.000 0.000 0.312 15 G C 0.591 175.534 174.900 0.072 0.000 1.403 15 G CA 0.097 45.226 45.100 0.047 0.000 1.248 15 G HN 0.391 nan 8.290 nan 0.000 0.581 16 M N -1.050 118.608 119.600 0.096 0.000 2.509 16 M HA 0.423 4.903 4.480 0.000 0.000 0.250 16 M C 0.891 177.333 176.300 0.235 0.000 1.132 16 M CA 1.012 56.401 55.300 0.148 0.000 1.080 16 M CB 0.131 32.805 32.600 0.124 0.000 1.408 16 M HN 0.163 nan 8.290 nan 0.000 0.484 17 L N -0.065 121.276 121.223 0.195 0.000 2.616 17 L HA 0.225 4.565 4.340 0.000 0.000 0.229 17 L C 1.929 178.914 176.870 0.191 0.000 1.110 17 L CA -0.139 54.858 54.840 0.260 0.000 0.884 17 L CB 0.024 42.195 42.059 0.186 0.000 1.115 17 L HN 0.317 nan 8.230 nan 0.000 0.481 18 S N 1.204 116.960 115.700 0.093 0.000 2.359 18 S HA -0.102 4.368 4.470 0.000 0.000 0.224 18 S C -0.607 173.943 174.600 -0.082 0.000 1.035 18 S CA 1.363 59.571 58.200 0.012 0.000 1.018 18 S CB -1.000 62.197 63.200 -0.005 0.000 0.876 18 S HN 0.319 nan 8.310 nan 0.000 0.448 19 P HA -0.023 nan 4.420 nan 0.000 0.228 19 P C 0.207 177.057 177.300 -0.751 0.000 1.151 19 P CA 0.863 63.624 63.100 -0.564 0.000 0.770 19 P CB -0.114 31.100 31.700 -0.810 0.000 0.786 20 W N -3.142 118.181 121.300 0.038 0.000 2.865 20 W HA 0.257 4.917 4.660 0.000 0.000 0.300 20 W C 1.501 178.034 176.519 0.023 0.000 1.096 20 W CA -0.347 57.022 57.345 0.040 0.000 1.524 20 W CB -0.581 28.915 29.460 0.060 0.000 0.991 20 W HN -0.201 nan 8.180 nan 0.000 0.571 21 L N 0.880 122.204 121.223 0.168 0.000 2.179 21 L HA -0.009 4.331 4.340 0.000 0.000 0.208 21 L C 2.208 179.105 176.870 0.045 0.000 1.096 21 L CA 1.869 56.766 54.840 0.096 0.000 0.779 21 L CB -1.082 41.019 42.059 0.070 0.000 0.922 21 L HN 0.052 nan 8.230 nan 0.000 0.443 22 Q N -0.923 118.885 119.800 0.014 0.000 2.291 22 Q HA -0.069 4.271 4.340 0.000 0.000 0.206 22 Q C 0.588 176.591 176.000 0.004 0.000 0.976 22 Q CA 0.276 56.074 55.803 -0.009 0.000 0.875 22 Q CB 0.048 28.761 28.738 -0.042 0.000 0.927 22 Q HN 0.381 nan 8.270 nan 0.000 0.450 23 L N 2.245 123.490 121.223 0.036 0.000 2.482 23 L HA 0.073 4.413 4.340 0.000 0.000 0.273 23 L C -1.852 175.038 176.870 0.033 0.000 1.228 23 L CA -1.489 53.384 54.840 0.054 0.000 0.827 23 L CB -0.234 41.902 42.059 0.129 0.000 1.099 23 L HN 0.097 nan 8.230 nan 0.000 0.494 24 P HA 0.060 nan 4.420 nan 0.000 0.276 24 P C 0.492 177.789 177.300 -0.004 0.000 1.230 24 P CA 0.134 63.238 63.100 0.007 0.000 0.776 24 P CB 0.984 32.689 31.700 0.008 0.000 0.888 25 G N 2.722 111.508 108.800 -0.023 0.000 2.269 25 G HA2 -0.309 3.651 3.960 0.000 0.000 0.277 25 G HA3 -0.309 3.651 3.960 0.000 0.000 0.277 25 G C 0.933 175.785 174.900 -0.079 0.000 1.008 25 G CA 0.490 45.561 45.100 -0.049 0.000 0.774 25 G HN 0.761 nan 8.290 nan 0.000 0.511 26 A N -0.866 121.919 122.820 -0.058 0.000 2.095 26 A HA 0.669 4.989 4.320 0.000 0.000 0.212 26 A C 2.593 180.100 177.584 -0.127 0.000 1.162 26 A CA 1.470 53.458 52.037 -0.082 0.000 0.753 26 A CB -0.322 18.690 19.000 0.020 0.000 0.840 26 A HN 1.562 nan 8.150 nan 0.000 0.468 27 A N 0.471 123.237 122.820 -0.089 0.000 1.929 27 A HA -0.113 4.207 4.320 0.000 0.000 0.216 27 A C 1.654 179.153 177.584 -0.141 0.000 1.176 27 A CA 1.592 53.575 52.037 -0.090 0.000 0.628 27 A CB -0.346 18.623 19.000 -0.052 0.000 0.816 27 A HN 0.455 nan 8.150 nan 0.000 0.444 28 D N -0.349 119.961 120.400 -0.151 0.000 2.149 28 D HA -0.129 4.511 4.640 0.000 0.000 0.201 28 D C 2.030 178.155 176.300 -0.292 0.000 0.972 28 D CA 1.132 55.030 54.000 -0.169 0.000 0.835 28 D CB -0.340 40.386 40.800 -0.123 0.000 0.966 28 D HN 0.579 nan 8.370 nan 0.000 0.476 29 Q N 0.154 119.698 119.800 -0.427 0.000 2.172 29 Q HA -0.003 4.337 4.340 0.000 0.000 0.200 29 Q C 2.424 177.682 176.000 -1.237 0.000 0.964 29 Q CA 0.502 55.788 55.803 -0.862 0.000 0.855 29 Q CB 0.224 28.422 28.738 -0.899 0.000 0.918 29 Q HN 0.333 nan 8.270 nan 0.000 0.444 30 I N 0.308 120.460 120.570 -0.698 0.000 2.353 30 I HA -0.202 3.968 4.170 0.000 0.000 0.248 30 I C 2.341 178.345 176.117 -0.189 0.000 1.119 30 I CA 0.599 61.674 61.300 -0.376 0.000 1.417 30 I CB -0.258 37.659 38.000 -0.139 0.000 1.078 30 I HN 0.124 nan 8.210 nan 0.000 0.421 31 A N 0.922 123.632 122.820 -0.183 0.000 1.883 31 A HA -0.238 4.082 4.320 0.000 0.000 0.217 31 A C 2.533 180.062 177.584 -0.091 0.000 1.186 31 A CA 2.056 54.032 52.037 -0.102 0.000 0.624 31 A CB -0.843 18.102 19.000 -0.092 0.000 0.822 31 A HN 0.436 nan 8.150 nan 0.000 0.444 32 A N -1.097 121.610 122.820 -0.187 0.000 1.877 32 A HA -0.148 4.172 4.320 0.000 0.000 0.216 32 A C 1.992 179.611 177.584 0.059 0.000 1.186 32 A CA 1.560 53.530 52.037 -0.112 0.000 0.620 32 A CB -0.867 18.011 19.000 -0.204 0.000 0.822 32 A HN 0.763 nan 8.150 nan 0.000 0.443 33 W N 0.427 121.729 121.300 0.002 0.000 2.425 33 W HA 0.013 4.673 4.660 0.000 0.000 0.277 33 W C 2.534 179.054 176.519 0.001 0.000 1.231 33 W CA 0.658 58.003 57.345 0.000 0.000 1.248 33 W CB -1.592 27.867 29.460 -0.003 0.000 1.117 33 W HN 0.325 nan 8.180 nan 0.000 0.568 34 S N 0.334 116.147 115.700 0.189 0.000 2.355 34 S HA -0.179 4.291 4.470 0.000 0.000 0.222 34 S C 1.845 176.493 174.600 0.080 0.000 1.031 34 S CA 1.782 60.050 58.200 0.113 0.000 0.993 34 S CB -0.216 63.023 63.200 0.066 0.000 0.859 34 S HN 0.156 nan 8.310 nan 0.000 0.453 35 K N 1.836 122.275 120.400 0.065 0.000 2.057 35 K HA 0.034 4.354 4.320 0.000 0.000 0.207 35 K C 1.944 178.578 176.600 0.057 0.000 1.049 35 K CA 1.287 57.602 56.287 0.048 0.000 0.931 35 K CB -0.440 32.080 32.500 0.033 0.000 0.714 35 K HN 0.263 nan 8.250 nan 0.000 0.440 36 A N -0.061 122.809 122.820 0.084 0.000 1.968 36 A HA 0.084 4.404 4.320 0.000 0.000 0.217 36 A C 2.048 179.669 177.584 0.061 0.000 1.169 36 A CA 1.549 53.632 52.037 0.076 0.000 0.638 36 A CB -0.427 18.635 19.000 0.103 0.000 0.812 36 A HN 0.398 nan 8.150 nan 0.000 0.446 37 A N -1.415 121.447 122.820 0.070 0.000 2.348 37 A HA 0.406 4.726 4.320 0.000 0.000 0.224 37 A C 0.209 177.816 177.584 0.039 0.000 1.227 37 A CA 0.570 52.638 52.037 0.050 0.000 0.885 37 A CB -0.094 18.940 19.000 0.056 0.000 0.933 37 A HN 0.323 nan 8.150 nan 0.000 0.506 38 D N -0.855 119.569 120.400 0.039 0.000 2.735 38 D HA -0.136 4.504 4.640 0.000 0.000 0.235 38 D C -0.768 175.550 176.300 0.030 0.000 1.175 38 D CA 1.056 55.074 54.000 0.030 0.000 0.683 38 D CB -1.170 39.643 40.800 0.022 0.000 1.008 38 D HN 0.433 nan 8.370 nan 0.000 0.416 39 L N 0.756 122.003 121.223 0.039 0.000 2.661 39 L HA 0.186 4.526 4.340 0.000 0.000 0.263 39 L C -0.630 176.268 176.870 0.047 0.000 0.956 39 L CA -0.782 54.081 54.840 0.040 0.000 0.918 39 L CB 1.837 43.921 42.059 0.042 0.000 1.280 39 L HN -0.161 nan 8.230 nan 0.000 0.416 40 D N 5.117 125.539 120.400 0.037 0.000 2.498 40 D HA 0.134 4.774 4.640 0.000 0.000 0.229 40 D C 1.232 177.558 176.300 0.043 0.000 1.188 40 D CA 0.121 54.142 54.000 0.036 0.000 1.028 40 D CB 1.093 41.908 40.800 0.025 0.000 1.087 40 D HN 0.457 nan 8.370 nan 0.000 0.510 41 L N 1.242 122.501 121.223 0.060 0.000 2.201 41 L HA -0.147 4.193 4.340 0.000 0.000 0.212 41 L C 2.468 179.379 176.870 0.067 0.000 1.105 41 L CA 0.679 55.564 54.840 0.075 0.000 0.775 41 L CB -0.113 42.017 42.059 0.119 0.000 0.913 41 L HN 0.278 nan 8.230 nan 0.000 0.440 42 A N -0.052 122.798 122.820 0.050 0.000 1.908 42 A HA -0.235 4.085 4.320 0.000 0.000 0.218 42 A C 2.472 180.080 177.584 0.040 0.000 1.181 42 A CA 1.602 53.664 52.037 0.041 0.000 0.627 42 A CB -0.463 18.550 19.000 0.022 0.000 0.818 42 A HN 0.299 nan 8.150 nan 0.000 0.445 43 R N -1.150 119.371 120.500 0.034 0.000 2.057 43 R HA -0.051 4.290 4.340 0.000 0.000 0.229 43 R C 1.886 178.207 176.300 0.035 0.000 1.136 43 R CA 1.220 57.338 56.100 0.030 0.000 0.952 43 R CB -0.411 29.903 30.300 0.024 0.000 0.848 43 R HN 0.402 nan 8.270 nan 0.000 0.430 44 L N 0.013 121.259 121.223 0.039 0.000 2.189 44 L HA -0.115 4.225 4.340 0.000 0.000 0.214 44 L C 2.199 179.098 176.870 0.048 0.000 1.097 44 L CA 1.986 56.850 54.840 0.040 0.000 0.764 44 L CB -1.232 40.851 42.059 0.041 0.000 0.900 44 L HN 0.368 nan 8.230 nan 0.000 0.436 45 G N -2.743 106.093 108.800 0.060 0.000 2.492 45 G HA2 -0.050 3.910 3.960 0.000 0.000 0.214 45 G HA3 -0.050 3.910 3.960 0.000 0.000 0.214 45 G C 1.328 176.269 174.900 0.067 0.000 1.147 45 G CA 0.843 45.988 45.100 0.074 0.000 0.809 45 G HN 0.399 nan 8.290 nan 0.000 0.533 46 T N 0.562 115.148 114.554 0.054 0.000 3.440 46 T HA 0.113 4.463 4.350 0.000 0.000 0.209 46 T C 0.895 175.614 174.700 0.032 0.000 0.906 46 T CA 0.617 62.742 62.100 0.042 0.000 1.757 46 T CB -0.510 68.378 68.868 0.034 0.000 1.568 46 T HN 0.037 nan 8.240 nan 0.000 0.454 47 T N 2.594 117.163 114.554 0.025 0.000 2.863 47 T HA 0.677 5.027 4.350 0.000 0.000 0.299 47 T C -0.421 174.291 174.700 0.021 0.000 0.973 47 T CA -0.406 61.706 62.100 0.020 0.000 0.994 47 T CB -0.186 68.691 68.868 0.015 0.000 0.961 47 T HN 0.652 nan 8.240 nan 0.000 0.552 48 A N 2.524 125.357 122.820 0.022 0.000 2.582 48 A HA 0.688 5.008 4.320 0.000 0.000 0.297 48 A C 0.014 177.610 177.584 0.020 0.000 1.059 48 A CA -1.065 50.985 52.037 0.021 0.000 0.705 48 A CB 0.928 19.944 19.000 0.025 0.000 1.279 48 A HN 0.705 nan 8.150 nan 0.000 0.404 49 S N 1.022 116.732 115.700 0.017 0.000 2.565 49 S HA 0.410 4.880 4.470 0.000 0.000 0.274 49 S C 1.150 175.759 174.600 0.016 0.000 1.309 49 S CA 0.670 58.879 58.200 0.015 0.000 1.043 49 S CB 0.978 64.184 63.200 0.011 0.000 0.939 49 S HN 0.986 nan 8.310 nan 0.000 0.504 50 T N 1.930 116.493 114.554 0.016 0.000 2.701 50 T HA -0.275 4.075 4.350 0.000 0.000 0.265 50 T C 1.550 176.259 174.700 0.014 0.000 1.032 50 T CA 2.428 64.538 62.100 0.016 0.000 1.158 50 T CB -0.692 68.184 68.868 0.013 0.000 0.854 50 T HN 0.913 nan 8.240 nan 0.000 0.463 51 E N 0.569 120.776 120.200 0.012 0.000 2.017 51 E HA -0.190 4.160 4.350 0.000 0.000 0.193 51 E C 2.218 178.826 176.600 0.013 0.000 0.997 51 E CA 1.639 58.045 56.400 0.010 0.000 0.804 51 E CB -0.088 29.616 29.700 0.007 0.000 0.757 51 E HN 0.750 nan 8.360 nan 0.000 0.448 52 E N 0.658 120.866 120.200 0.013 0.000 2.204 52 E HA -0.201 4.149 4.350 0.000 0.000 0.195 52 E C 2.250 178.860 176.600 0.017 0.000 0.990 52 E CA 1.339 57.747 56.400 0.014 0.000 0.821 52 E CB -0.491 29.218 29.700 0.014 0.000 0.750 52 E HN 0.477 nan 8.360 nan 0.000 0.477 53 I N 1.643 122.224 120.570 0.019 0.000 2.394 53 I HA -0.139 4.031 4.170 0.000 0.000 0.251 53 I C 1.351 177.480 176.117 0.020 0.000 1.136 53 I CA 1.130 62.443 61.300 0.020 0.000 1.425 53 I CB -0.728 37.286 38.000 0.023 0.000 1.079 53 I HN -0.020 nan 8.210 nan 0.000 0.425 54 T N 0.787 115.354 114.554 0.022 0.000 3.500 54 T HA 0.045 4.395 4.350 0.000 0.000 0.244 54 T C 0.104 174.825 174.700 0.035 0.000 0.962 54 T CA -0.014 62.104 62.100 0.030 0.000 0.932 54 T CB -0.884 67.999 68.868 0.026 0.000 1.096 54 T HN 0.208 nan 8.240 nan 0.000 0.617 55 D N 0.646 121.063 120.400 0.028 0.000 2.232 55 D HA 0.191 4.831 4.640 0.000 0.000 0.242 55 D C 1.176 177.490 176.300 0.023 0.000 1.093 55 D CA -0.433 53.583 54.000 0.028 0.000 0.845 55 D CB 1.502 42.312 40.800 0.017 0.000 1.124 55 D HN -0.054 nan 8.370 nan 0.000 0.467 56 T N 2.660 117.235 114.554 0.035 0.000 2.788 56 T HA -0.096 4.254 4.350 0.000 0.000 0.268 56 T C 1.807 176.474 174.700 -0.054 0.000 1.044 56 T CA 1.419 63.514 62.100 -0.008 0.000 1.139 56 T CB -0.165 68.698 68.868 -0.009 0.000 0.867 56 T HN 0.567 nan 8.240 nan 0.000 0.454 57 A N 0.742 123.541 122.820 -0.035 0.000 2.070 57 A HA 0.012 4.332 4.320 0.000 0.000 0.220 57 A C 2.459 180.026 177.584 -0.029 0.000 1.159 57 A CA 1.145 53.158 52.037 -0.040 0.000 0.656 57 A CB -0.646 18.341 19.000 -0.022 0.000 0.800 57 A HN 0.402 nan 8.150 nan 0.000 0.453 58 V N -1.038 118.866 119.914 -0.016 0.000 2.436 58 V HA 0.002 4.122 4.120 0.000 0.000 0.240 58 V C 2.950 179.037 176.094 -0.012 0.000 1.040 58 V CA 1.260 63.557 62.300 -0.005 0.000 1.052 58 V CB -1.108 30.719 31.823 0.008 0.000 0.707 58 V HN 0.521 nan 8.190 nan 0.000 0.469 59 A N -0.298 122.513 122.820 -0.015 0.000 1.917 59 A HA -0.302 4.018 4.320 0.000 0.000 0.219 59 A C 2.162 179.720 177.584 -0.043 0.000 1.182 59 A CA 2.180 54.206 52.037 -0.018 0.000 0.633 59 A CB -0.517 18.478 19.000 -0.009 0.000 0.819 59 A HN 0.639 nan 8.150 nan 0.000 0.448 60 Q N -0.770 118.985 119.800 -0.075 0.000 1.993 60 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 60 Q C -0.401 175.543 176.000 -0.094 0.000 0.984 60 Q CA 1.714 57.453 55.803 -0.107 0.000 0.837 60 Q CB -1.092 27.548 28.738 -0.163 0.000 0.902 60 Q HN 0.577 nan 8.270 nan 0.000 0.423 61 P HA -0.153 nan 4.420 nan 0.000 0.218 61 P C 1.450 178.717 177.300 -0.054 0.000 1.149 61 P CA 0.995 64.048 63.100 -0.078 0.000 0.817 61 P CB 0.013 31.686 31.700 -0.046 0.000 0.785 62 L N -0.458 120.752 121.223 -0.021 0.000 2.044 62 L HA -0.056 4.284 4.340 0.000 0.000 0.205 62 L C 2.605 179.472 176.870 -0.005 0.000 1.075 62 L CA 1.500 56.347 54.840 0.011 0.000 0.747 62 L CB -1.062 41.011 42.059 0.023 0.000 0.903 62 L HN -0.241 nan 8.230 nan 0.000 0.435 63 I N -1.648 118.906 120.570 -0.027 0.000 2.163 63 I HA -0.308 3.862 4.170 0.000 0.000 0.243 63 I C 2.370 178.444 176.117 -0.071 0.000 1.085 63 I CA 1.217 62.495 61.300 -0.037 0.000 1.347 63 I CB -0.367 37.610 38.000 -0.039 0.000 1.044 63 I HN 0.063 nan 8.210 nan 0.000 0.408 64 V N 0.832 120.687 119.914 -0.099 0.000 2.287 64 V HA -0.357 3.763 4.120 0.000 0.000 0.248 64 V C 2.702 178.686 176.094 -0.182 0.000 1.053 64 V CA 2.130 64.340 62.300 -0.150 0.000 1.027 64 V CB -0.988 30.725 31.823 -0.183 0.000 0.646 64 V HN 0.530 nan 8.190 nan 0.000 0.447 65 A N -0.104 122.626 122.820 -0.150 0.000 1.873 65 A HA -0.246 4.074 4.320 0.000 0.000 0.218 65 A C 2.447 180.021 177.584 -0.018 0.000 1.193 65 A CA 2.618 54.629 52.037 -0.043 0.000 0.629 65 A CB -1.036 18.053 19.000 0.148 0.000 0.826 65 A HN 0.639 nan 8.150 nan 0.000 0.447 66 A N -1.283 121.498 122.820 -0.065 0.000 1.883 66 A HA -0.144 4.176 4.320 0.000 0.000 0.217 66 A C 2.340 179.704 177.584 -0.367 0.000 1.186 66 A CA 2.537 54.458 52.037 -0.194 0.000 0.624 66 A CB -1.402 17.541 19.000 -0.094 0.000 0.822 66 A HN 0.465 nan 8.150 nan 0.000 0.444 67 T N 0.305 114.709 114.554 -0.248 0.000 2.708 67 T HA -0.057 4.293 4.350 0.000 0.000 0.266 67 T C 1.826 176.246 174.700 -0.466 0.000 1.037 67 T CA 1.459 63.377 62.100 -0.304 0.000 1.146 67 T CB -0.348 68.419 68.868 -0.169 0.000 0.865 67 T HN 0.360 nan 8.240 nan 0.000 0.435 68 L N 0.360 121.404 121.223 -0.299 0.000 2.093 68 L HA 0.020 4.360 4.340 0.000 0.000 0.208 68 L C 2.497 179.291 176.870 -0.127 0.000 1.085 68 L CA 0.918 55.636 54.840 -0.202 0.000 0.755 68 L CB -0.555 41.412 42.059 -0.153 0.000 0.904 68 L HN 0.251 nan 8.230 nan 0.000 0.435 69 L N -0.283 120.884 121.223 -0.094 0.000 2.042 69 L HA -0.219 4.121 4.340 0.000 0.000 0.210 69 L C 2.848 179.597 176.870 -0.202 0.000 1.076 69 L CA 1.269 56.078 54.840 -0.051 0.000 0.749 69 L CB -0.639 41.428 42.059 0.014 0.000 0.893 69 L HN 0.264 nan 8.230 nan 0.000 0.432 70 A N -0.789 121.698 122.820 -0.556 0.000 1.930 70 A HA -0.275 4.045 4.320 0.000 0.000 0.217 70 A C 2.098 179.542 177.584 -0.233 0.000 1.175 70 A CA 1.737 53.421 52.037 -0.588 0.000 0.627 70 A CB -0.727 17.777 19.000 -0.827 0.000 0.815 70 A HN 0.522 nan 8.150 nan 0.000 0.443 71 H N -0.175 118.526 119.070 -0.616 0.000 2.389 71 H HA -0.038 4.518 4.556 0.000 0.000 0.299 71 H C 2.009 177.253 175.328 -0.141 0.000 1.081 71 H CA 2.061 57.795 56.048 -0.523 0.000 1.345 71 H CB -0.223 29.092 29.762 -0.745 0.000 1.393 71 H HN 0.568 nan 8.280 nan 0.000 0.520 72 Q N -0.416 119.216 119.800 -0.280 0.000 2.124 72 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 72 Q C 2.110 178.045 176.000 -0.108 0.000 0.977 72 Q CA 1.506 57.181 55.803 -0.213 0.000 0.850 72 Q CB 0.063 28.764 28.738 -0.062 0.000 0.901 72 Q HN 0.422 nan 8.270 nan 0.000 0.429 73 E N 0.942 121.136 120.200 -0.011 0.000 2.106 73 E HA -0.171 4.179 4.350 0.000 0.000 0.192 73 E C 1.674 178.322 176.600 0.081 0.000 0.984 73 E CA 0.622 57.072 56.400 0.083 0.000 0.806 73 E CB -0.137 29.696 29.700 0.222 0.000 0.750 73 E HN 0.267 nan 8.360 nan 0.000 0.458 74 L N -0.217 121.056 121.223 0.083 0.000 2.093 74 L HA 0.053 4.393 4.340 0.000 0.000 0.208 74 L C 2.119 179.017 176.870 0.047 0.000 1.085 74 L CA 1.979 56.898 54.840 0.132 0.000 0.755 74 L CB -0.619 41.618 42.059 0.297 0.000 0.904 74 L HN 0.153 nan 8.230 nan 0.000 0.435 75 A N -0.495 122.273 122.820 -0.087 0.000 1.929 75 A HA -0.170 4.150 4.320 0.000 0.000 0.216 75 A C 2.395 179.964 177.584 -0.025 0.000 1.176 75 A CA 1.455 53.439 52.037 -0.089 0.000 0.628 75 A CB -0.497 18.361 19.000 -0.238 0.000 0.816 75 A HN 0.432 nan 8.150 nan 0.000 0.444 76 R N -0.348 120.138 120.500 -0.022 0.000 2.083 76 R HA -0.096 4.244 4.340 0.000 0.000 0.237 76 R C 2.224 178.538 176.300 0.024 0.000 1.137 76 R CA 1.881 57.985 56.100 0.006 0.000 0.951 76 R CB -0.247 30.061 30.300 0.014 0.000 0.851 76 R HN 0.509 nan 8.270 nan 0.000 0.434 77 R N -0.936 119.587 120.500 0.038 0.000 2.280 77 R HA 0.022 4.362 4.340 0.000 0.000 0.207 77 R C 0.555 176.881 176.300 0.043 0.000 1.043 77 R CA 0.763 56.891 56.100 0.046 0.000 1.006 77 R CB -0.200 30.137 30.300 0.062 0.000 0.885 77 R HN 0.287 nan 8.270 nan 0.000 0.467 78 C N -0.497 118.829 119.300 0.043 0.000 4.356 78 C HA -0.115 4.345 4.460 0.000 0.000 0.296 78 C C 1.880 176.900 174.990 0.050 0.000 1.424 78 C CA 0.029 59.074 59.018 0.045 0.000 2.000 78 C CB -2.918 24.844 27.740 0.036 0.000 1.262 78 C HN 0.351 nan 8.230 nan 0.000 0.789 79 V N -0.430 119.521 119.914 0.063 0.000 2.427 79 V HA -0.187 3.933 4.120 0.000 0.000 0.248 79 V C 2.548 178.678 176.094 0.061 0.000 1.051 79 V CA 2.753 65.090 62.300 0.062 0.000 1.048 79 V CB -0.229 31.639 31.823 0.074 0.000 0.666 79 V HN 0.870 nan 8.190 nan 0.000 0.456 80 L N -0.396 120.875 121.223 0.079 0.000 2.650 80 L HA 0.691 5.031 4.340 0.000 0.000 0.235 80 L C 1.309 178.211 176.870 0.054 0.000 1.149 80 L CA 0.891 55.779 54.840 0.079 0.000 0.887 80 L CB -1.909 40.223 42.059 0.121 0.000 1.021 80 L HN 0.349 nan 8.230 nan 0.000 0.441 81 A N -0.685 122.159 122.820 0.040 0.000 2.477 81 A HA 0.517 4.837 4.320 0.000 0.000 0.246 81 A C 1.764 179.328 177.584 -0.034 0.000 1.078 81 A CA 0.578 52.629 52.037 0.024 0.000 0.770 81 A CB -0.358 18.661 19.000 0.032 0.000 1.011 81 A HN 2.118 nan 8.150 nan 0.000 0.494 82 G N 1.377 110.115 108.800 -0.102 0.000 2.179 82 G HA2 -0.197 3.763 3.960 0.000 0.000 0.260 82 G HA3 -0.197 3.763 3.960 0.000 0.000 0.260 82 G C 0.206 174.794 174.900 -0.520 0.000 0.977 82 G CA 0.643 45.559 45.100 -0.308 0.000 0.641 82 G HN 0.757 nan 8.290 nan 0.000 0.533 83 K N 1.006 121.253 120.400 -0.255 0.000 2.203 83 K HA 0.491 4.811 4.320 0.000 0.000 0.251 83 K C -0.823 175.847 176.600 0.116 0.000 0.944 83 K CA -0.895 55.384 56.287 -0.013 0.000 0.829 83 K CB 1.405 33.934 32.500 0.048 0.000 1.125 83 K HN 0.090 nan 8.250 nan 0.000 0.430 84 D N 1.294 121.816 120.400 0.204 0.000 2.350 84 D HA 0.159 4.799 4.640 0.000 0.000 0.249 84 D C -0.325 176.037 176.300 0.105 0.000 1.119 84 D CA -0.148 53.966 54.000 0.189 0.000 0.886 84 D CB 1.038 41.850 40.800 0.020 0.000 1.195 84 D HN -0.000 nan 8.370 nan 0.000 0.437 85 V N 3.591 123.573 119.914 0.114 0.000 2.409 85 V HA 0.400 4.520 4.120 0.000 0.000 0.291 85 V C 0.148 176.265 176.094 0.039 0.000 1.020 85 V CA -0.863 61.484 62.300 0.079 0.000 0.848 85 V CB 1.757 33.642 31.823 0.103 0.000 0.990 85 V HN 0.421 nan 8.190 nan 0.000 0.430 86 I N 5.437 126.006 120.570 -0.001 0.000 2.433 86 I HA 0.706 4.876 4.170 0.000 0.000 0.292 86 I C -0.992 175.105 176.117 -0.033 0.000 1.001 86 I CA -0.467 60.799 61.300 -0.058 0.000 1.119 86 I CB 1.719 39.624 38.000 -0.158 0.000 1.289 86 I HN 0.413 nan 8.210 nan 0.000 0.438 87 V N 6.635 126.532 119.914 -0.028 0.000 2.604 87 V HA 0.895 5.015 4.120 0.000 0.000 0.305 87 V C -0.237 175.876 176.094 0.032 0.000 1.043 87 V CA -0.543 61.768 62.300 0.018 0.000 0.888 87 V CB 1.341 33.178 31.823 0.022 0.000 0.995 87 V HN 0.834 nan 8.190 nan 0.000 0.429 88 A N 2.781 125.665 122.820 0.107 0.000 2.408 88 A HA 0.896 5.216 4.320 0.000 0.000 0.295 88 A C -0.126 177.700 177.584 0.404 0.000 1.040 88 A CA -0.060 52.091 52.037 0.190 0.000 0.707 88 A CB 1.694 20.694 19.000 -0.001 0.000 1.235 88 A HN 1.180 nan 8.150 nan 0.000 0.418 89 G N -0.068 108.966 108.800 0.390 0.000 2.441 89 G HA2 0.556 4.516 3.960 0.000 0.000 0.334 89 G HA3 0.556 4.516 3.960 0.000 0.000 0.334 89 G C -0.997 174.078 174.900 0.293 0.000 1.161 89 G CA -0.479 44.802 45.100 0.301 0.000 0.935 89 G HN 0.944 nan 8.290 nan 0.000 0.488 90 H N 0.342 119.332 119.070 -0.133 0.000 2.551 90 H HA 0.480 5.036 4.556 0.000 0.000 0.321 90 H C 0.857 176.093 175.328 -0.153 0.000 1.028 90 H CA 0.828 56.694 56.048 -0.304 0.000 1.215 90 H CB 1.218 30.513 29.762 -0.779 0.000 1.414 90 H HN 0.976 nan 8.280 nan 0.000 0.480 91 S N 2.345 117.957 115.700 -0.146 0.000 4.139 91 S HA -0.348 4.123 4.470 0.000 0.000 0.603 91 S C 1.550 176.162 174.600 0.021 0.000 1.897 91 S CA 2.187 60.407 58.200 0.033 0.000 4.241 91 S CB -1.507 61.809 63.200 0.193 0.000 0.221 91 S HN 0.570 nan 8.310 nan 0.000 0.488 92 V N 3.001 122.906 119.914 -0.015 0.000 2.324 92 V HA -0.051 4.069 4.120 0.000 0.000 0.250 92 V C 3.090 179.149 176.094 -0.059 0.000 1.060 92 V CA 2.883 65.135 62.300 -0.080 0.000 1.042 92 V CB -2.200 29.560 31.823 -0.105 0.000 0.650 92 V HN 1.202 nan 8.190 nan 0.000 0.450 93 G N -0.267 108.519 108.800 -0.024 0.000 2.596 93 G HA2 -0.344 3.616 3.960 0.000 0.000 0.223 93 G HA3 -0.344 3.616 3.960 0.000 0.000 0.223 93 G C 1.419 176.333 174.900 0.025 0.000 1.120 93 G CA 1.283 46.384 45.100 0.002 0.000 0.752 93 G HN 0.606 nan 8.290 nan 0.000 0.596 94 E N -0.041 120.169 120.200 0.017 0.000 2.097 94 E HA -0.155 4.196 4.350 0.000 0.000 0.196 94 E C 2.558 179.097 176.600 -0.103 0.000 1.000 94 E CA 1.001 57.408 56.400 0.013 0.000 0.804 94 E CB -0.194 29.469 29.700 -0.063 0.000 0.740 94 E HN 0.587 nan 8.360 nan 0.000 0.454 95 I N 0.980 121.444 120.570 -0.176 0.000 2.142 95 I HA -0.274 3.896 4.170 0.000 0.000 0.240 95 I C 2.656 178.739 176.117 -0.056 0.000 1.078 95 I CA 1.052 62.249 61.300 -0.171 0.000 1.343 95 I CB -0.451 37.468 38.000 -0.136 0.000 1.046 95 I HN 0.056 nan 8.210 nan 0.000 0.405 96 A N 0.850 123.630 122.820 -0.066 0.000 1.908 96 A HA -0.207 4.113 4.320 0.000 0.000 0.218 96 A C 2.538 180.105 177.584 -0.027 0.000 1.181 96 A CA 2.056 54.047 52.037 -0.077 0.000 0.627 96 A CB -0.863 18.079 19.000 -0.096 0.000 0.818 96 A HN 0.467 nan 8.150 nan 0.000 0.445 97 A N -1.576 121.277 122.820 0.055 0.000 1.902 97 A HA -0.071 4.249 4.320 0.000 0.000 0.217 97 A C 2.074 179.757 177.584 0.165 0.000 1.181 97 A CA 1.569 53.674 52.037 0.113 0.000 0.623 97 A CB -0.767 18.349 19.000 0.193 0.000 0.818 97 A HN 0.541 nan 8.150 nan 0.000 0.443 98 Y N -0.042 120.241 120.300 -0.028 0.000 2.224 98 Y HA -0.087 4.463 4.550 0.000 0.000 0.289 98 Y C 2.858 178.734 175.900 -0.041 0.000 1.146 98 Y CA 0.410 58.494 58.100 -0.026 0.000 1.182 98 Y CB -0.759 37.690 38.460 -0.019 0.000 0.983 98 Y HN 0.349 nan 8.280 nan 0.000 0.524 99 A N 0.007 122.886 122.820 0.099 0.000 1.854 99 A HA -0.107 4.213 4.320 0.000 0.000 0.214 99 A C 2.289 179.873 177.584 -0.001 0.000 1.192 99 A CA 1.402 53.454 52.037 0.025 0.000 0.611 99 A CB -1.063 17.925 19.000 -0.020 0.000 0.832 99 A HN 0.360 nan 8.150 nan 0.000 0.442 100 I N 0.330 120.847 120.570 -0.089 0.000 2.113 100 I HA -0.371 3.799 4.170 0.000 0.000 0.242 100 I C 2.623 178.683 176.117 -0.095 0.000 1.057 100 I CA 1.520 62.654 61.300 -0.277 0.000 1.314 100 I CB -0.277 37.417 38.000 -0.511 0.000 1.022 100 I HN 0.336 nan 8.210 nan 0.000 0.408 101 A N 0.464 123.254 122.820 -0.051 0.000 2.255 101 A HA 0.230 4.550 4.320 0.000 0.000 0.206 101 A C 1.818 179.391 177.584 -0.019 0.000 1.193 101 A CA 0.806 52.826 52.037 -0.027 0.000 0.794 101 A CB -1.107 17.857 19.000 -0.060 0.000 0.794 101 A HN 0.715 nan 8.150 nan 0.000 0.481 102 G N -1.917 106.883 108.800 -0.000 0.000 2.179 102 G HA2 -0.263 3.697 3.960 0.000 0.000 0.257 102 G HA3 -0.263 3.697 3.960 0.000 0.000 0.257 102 G C 0.773 175.658 174.900 -0.025 0.000 1.010 102 G CA 0.491 45.588 45.100 -0.004 0.000 0.736 102 G HN 0.651 nan 8.290 nan 0.000 0.513 103 V N 0.280 120.176 119.914 -0.031 0.000 2.535 103 V HA 0.265 4.385 4.120 0.000 0.000 0.246 103 V C 1.514 177.613 176.094 0.008 0.000 1.045 103 V CA 1.906 64.183 62.300 -0.038 0.000 1.058 103 V CB -0.230 31.525 31.823 -0.114 0.000 0.689 103 V HN 0.756 nan 8.190 nan 0.000 0.461 104 I N -2.444 118.146 120.570 0.033 0.000 2.828 104 I HA 0.856 5.026 4.170 0.000 0.000 0.302 104 I C -0.239 175.887 176.117 0.014 0.000 1.101 104 I CA -1.198 60.119 61.300 0.027 0.000 1.031 104 I CB 1.947 39.972 38.000 0.041 0.000 1.231 104 I HN -0.058 nan 8.210 nan 0.000 0.427 105 A N 3.083 125.908 122.820 0.008 0.000 2.386 105 A HA 0.623 4.943 4.320 0.000 0.000 0.248 105 A C 1.373 178.951 177.584 -0.011 0.000 1.082 105 A CA 0.316 52.362 52.037 0.015 0.000 0.789 105 A CB 0.661 19.678 19.000 0.028 0.000 1.025 105 A HN 1.197 nan 8.150 nan 0.000 0.490 106 A N 1.411 124.236 122.820 0.007 0.000 1.884 106 A HA -0.251 4.069 4.320 0.000 0.000 0.219 106 A C 1.751 179.203 177.584 -0.220 0.000 1.197 106 A CA 2.399 54.394 52.037 -0.070 0.000 0.637 106 A CB -0.893 18.160 19.000 0.088 0.000 0.827 106 A HN 0.984 nan 8.150 nan 0.000 0.450 107 D N -0.106 120.290 120.400 -0.006 0.000 2.123 107 D HA -0.199 4.441 4.640 0.000 0.000 0.196 107 D C 1.101 177.324 176.300 -0.129 0.000 0.992 107 D CA 1.734 55.722 54.000 -0.021 0.000 0.833 107 D CB -0.952 40.022 40.800 0.290 0.000 0.954 107 D HN 0.380 nan 8.370 nan 0.000 0.455 108 D N 0.636 120.998 120.400 -0.064 0.000 2.144 108 D HA -0.031 4.609 4.640 0.000 0.000 0.199 108 D C 2.134 178.369 176.300 -0.108 0.000 0.984 108 D CA 1.933 55.896 54.000 -0.061 0.000 0.834 108 D CB -0.419 40.364 40.800 -0.029 0.000 0.955 108 D HN 0.394 nan 8.370 nan 0.000 0.465 109 A N 0.112 122.838 122.820 -0.157 0.000 1.897 109 A HA -0.093 4.227 4.320 0.000 0.000 0.215 109 A C 2.388 179.824 177.584 -0.247 0.000 1.181 109 A CA 1.060 52.993 52.037 -0.173 0.000 0.620 109 A CB -0.568 18.331 19.000 -0.169 0.000 0.821 109 A HN 0.150 nan 8.150 nan 0.000 0.443 110 V N -0.095 119.561 119.914 -0.430 0.000 2.626 110 V HA -0.175 3.945 4.120 0.000 0.000 0.252 110 V C 2.882 178.835 176.094 -0.236 0.000 1.067 110 V CA 1.638 63.662 62.300 -0.460 0.000 1.081 110 V CB -1.197 30.074 31.823 -0.919 0.000 0.686 110 V HN 0.576 nan 8.190 nan 0.000 0.468 111 A N -0.317 122.397 122.820 -0.178 0.000 2.014 111 A HA -0.074 4.246 4.320 0.000 0.000 0.218 111 A C 2.108 179.670 177.584 -0.037 0.000 1.163 111 A CA 1.596 53.591 52.037 -0.069 0.000 0.652 111 A CB -0.298 18.679 19.000 -0.037 0.000 0.808 111 A HN 0.460 nan 8.150 nan 0.000 0.449 112 L N -1.041 120.158 121.223 -0.041 0.000 2.202 112 L HA 0.248 4.589 4.340 0.000 0.000 0.205 112 L C 2.585 179.489 176.870 0.056 0.000 1.083 112 L CA 1.613 56.477 54.840 0.039 0.000 0.790 112 L CB -0.491 41.588 42.059 0.033 0.000 0.942 112 L HN 0.269 nan 8.230 nan 0.000 0.452 113 A N -0.291 122.506 122.820 -0.040 0.000 1.930 113 A HA -0.075 4.245 4.320 0.000 0.000 0.217 113 A C 2.425 179.951 177.584 -0.096 0.000 1.175 113 A CA 1.582 53.565 52.037 -0.091 0.000 0.627 113 A CB -1.041 17.883 19.000 -0.127 0.000 0.815 113 A HN 0.514 nan 8.150 nan 0.000 0.443 114 A N -0.743 122.034 122.820 -0.071 0.000 1.877 114 A HA -0.111 4.209 4.320 0.000 0.000 0.216 114 A C 2.313 179.872 177.584 -0.041 0.000 1.186 114 A CA 2.366 54.373 52.037 -0.050 0.000 0.620 114 A CB -1.330 17.654 19.000 -0.026 0.000 0.822 114 A HN 0.436 nan 8.150 nan 0.000 0.443 115 T N -0.870 113.679 114.554 -0.009 0.000 2.788 115 T HA -0.133 4.217 4.350 0.000 0.000 0.268 115 T C 2.060 176.752 174.700 -0.014 0.000 1.044 115 T CA 1.409 63.523 62.100 0.024 0.000 1.139 115 T CB -0.215 68.706 68.868 0.088 0.000 0.867 115 T HN 0.526 nan 8.240 nan 0.000 0.454 116 R N 0.603 121.048 120.500 -0.092 0.000 2.066 116 R HA -0.053 4.287 4.340 0.000 0.000 0.232 116 R C 2.773 178.884 176.300 -0.315 0.000 1.131 116 R CA 1.503 57.371 56.100 -0.386 0.000 0.955 116 R CB -0.717 29.163 30.300 -0.699 0.000 0.851 116 R HN 0.448 nan 8.270 nan 0.000 0.432 117 G N -0.113 108.549 108.800 -0.229 0.000 2.440 117 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 117 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 117 G C 1.441 176.263 174.900 -0.130 0.000 1.154 117 G CA 0.809 45.793 45.100 -0.193 0.000 0.767 117 G HN 0.480 nan 8.290 nan 0.000 0.552 118 A N 0.102 122.868 122.820 -0.090 0.000 1.970 118 A HA 0.122 4.442 4.320 0.000 0.000 0.216 118 A C 2.237 179.792 177.584 -0.049 0.000 1.170 118 A CA 1.569 53.575 52.037 -0.051 0.000 0.645 118 A CB -0.148 18.836 19.000 -0.027 0.000 0.816 118 A HN 0.260 nan 8.150 nan 0.000 0.447 119 E N -0.223 119.935 120.200 -0.070 0.000 2.072 119 E HA -0.082 4.268 4.350 0.000 0.000 0.190 119 E C 2.014 178.572 176.600 -0.069 0.000 0.982 119 E CA 1.024 57.391 56.400 -0.054 0.000 0.803 119 E CB -0.370 29.303 29.700 -0.044 0.000 0.755 119 E HN 0.683 nan 8.360 nan 0.000 0.453 120 M N 0.307 119.827 119.600 -0.133 0.000 2.279 120 M HA -0.141 4.339 4.480 0.000 0.000 0.264 120 M C 2.247 178.537 176.300 -0.016 0.000 1.062 120 M CA 1.301 56.531 55.300 -0.118 0.000 1.099 120 M CB -0.197 32.233 32.600 -0.282 0.000 1.394 120 M HN 0.043 nan 8.290 nan 0.000 0.426 121 A N 0.508 123.314 122.820 -0.023 0.000 1.841 121 A HA -0.167 4.153 4.320 0.000 0.000 0.214 121 A C 2.069 179.661 177.584 0.014 0.000 1.195 121 A CA 1.685 53.730 52.037 0.014 0.000 0.611 121 A CB -0.578 18.422 19.000 0.001 0.000 0.835 121 A HN 0.346 nan 8.150 nan 0.000 0.443 122 K N -0.506 119.895 120.400 0.002 0.000 2.173 122 K HA -0.201 4.119 4.320 0.000 0.000 0.207 122 K C 2.006 178.615 176.600 0.015 0.000 1.046 122 K CA 1.392 57.683 56.287 0.007 0.000 0.929 122 K CB -0.265 32.237 32.500 0.004 0.000 0.720 122 K HN 0.491 nan 8.250 nan 0.000 0.453 123 A N -0.252 122.580 122.820 0.020 0.000 2.021 123 A HA -0.080 4.241 4.320 0.000 0.000 0.216 123 A C 2.142 179.754 177.584 0.046 0.000 1.163 123 A CA 0.753 52.812 52.037 0.036 0.000 0.676 123 A CB -0.481 18.543 19.000 0.039 0.000 0.818 123 A HN 0.414 nan 8.150 nan 0.000 0.453 124 C N -0.771 118.558 119.300 0.048 0.000 2.432 124 C HA 0.103 4.563 4.460 0.000 0.000 0.282 124 C C 3.137 178.128 174.990 0.001 0.000 1.388 124 C CA 0.721 59.761 59.018 0.037 0.000 1.777 124 C CB -1.162 26.614 27.740 0.061 0.000 1.882 124 C HN 0.684 nan 8.230 nan 0.000 0.520 125 A N 0.294 123.118 122.820 0.007 0.000 2.015 125 A HA -0.111 4.209 4.320 0.000 0.000 0.219 125 A C 2.122 179.702 177.584 -0.008 0.000 1.163 125 A CA 2.250 54.285 52.037 -0.003 0.000 0.646 125 A CB -0.794 18.208 19.000 0.003 0.000 0.806 125 A HN 0.604 nan 8.150 nan 0.000 0.448 126 T N 0.240 114.796 114.554 0.003 0.000 2.569 126 T HA -0.081 4.269 4.350 0.000 0.000 0.263 126 T C 0.777 175.469 174.700 -0.014 0.000 1.074 126 T CA 1.231 63.336 62.100 0.009 0.000 1.176 126 T CB -0.208 68.683 68.868 0.038 0.000 0.863 126 T HN 0.575 nan 8.240 nan 0.000 0.410 127 E N 1.394 121.568 120.200 -0.044 0.000 2.244 127 E HA 0.328 4.678 4.350 0.000 0.000 0.266 127 E C -2.829 173.681 176.600 -0.151 0.000 0.914 127 E CA -2.492 53.846 56.400 -0.103 0.000 0.794 127 E CB 1.577 31.178 29.700 -0.164 0.000 1.210 127 E HN 0.105 nan 8.360 nan 0.000 0.414 128 P HA 0.058 nan 4.420 nan 0.000 0.273 128 P C -0.662 176.508 177.300 -0.217 0.000 1.428 128 P CA 0.045 63.057 63.100 -0.147 0.000 0.995 128 P CB 0.016 31.652 31.700 -0.106 0.000 1.286 129 T N 0.049 114.458 114.554 -0.240 0.000 2.773 129 T HA 0.921 5.271 4.350 0.000 0.000 0.278 129 T C 0.033 174.598 174.700 -0.225 0.000 1.011 129 T CA -0.748 61.174 62.100 -0.296 0.000 1.014 129 T CB 2.194 70.789 68.868 -0.455 0.000 1.293 129 T HN 0.383 nan 8.240 nan 0.000 0.554 130 G N -0.492 108.174 108.800 -0.223 0.000 2.341 130 G HA2 0.513 4.474 3.960 0.000 0.000 0.299 130 G HA3 0.513 4.474 3.960 0.000 0.000 0.299 130 G C -1.974 172.810 174.900 -0.193 0.000 1.274 130 G CA -1.023 43.939 45.100 -0.231 0.000 0.853 130 G HN 0.862 nan 8.290 nan 0.000 0.493 131 M N -0.004 119.487 119.600 -0.183 0.000 2.550 131 M HA 0.672 5.152 4.480 0.000 0.000 0.292 131 M C -0.948 175.308 176.300 -0.074 0.000 1.221 131 M CA -0.791 54.441 55.300 -0.113 0.000 0.873 131 M CB 2.614 35.143 32.600 -0.118 0.000 1.727 131 M HN 0.439 nan 8.290 nan 0.000 0.459 132 S N 0.938 116.615 115.700 -0.039 0.000 2.547 132 S HA 0.740 5.210 4.470 0.000 0.000 0.281 132 S C -0.750 173.844 174.600 -0.010 0.000 1.118 132 S CA -0.874 57.310 58.200 -0.026 0.000 0.947 132 S CB 2.032 65.219 63.200 -0.022 0.000 1.053 132 S HN 0.757 nan 8.310 nan 0.000 0.482 133 A N 2.175 124.990 122.820 -0.009 0.000 2.401 133 A HA 0.617 4.937 4.320 0.000 0.000 0.259 133 A C -0.393 177.193 177.584 0.003 0.000 1.103 133 A CA -0.389 51.648 52.037 -0.000 0.000 0.789 133 A CB 0.100 19.097 19.000 -0.005 0.000 1.035 133 A HN 0.667 nan 8.150 nan 0.000 0.491 134 V N 4.236 124.156 119.914 0.010 0.000 2.326 134 V HA 0.169 4.289 4.120 0.000 0.000 0.281 134 V C 0.209 176.311 176.094 0.013 0.000 1.015 134 V CA -0.084 62.223 62.300 0.011 0.000 0.823 134 V CB 1.069 32.901 31.823 0.014 0.000 1.009 134 V HN 0.803 nan 8.190 nan 0.000 0.436 135 L N 4.782 126.011 121.223 0.009 0.000 2.715 135 L HA 0.370 4.710 4.340 0.000 0.000 0.238 135 L C 1.584 178.461 176.870 0.012 0.000 1.212 135 L CA 0.623 55.469 54.840 0.011 0.000 1.017 135 L CB -0.508 41.555 42.059 0.007 0.000 1.269 135 L HN 0.763 nan 8.230 nan 0.000 0.452 136 G N -1.381 107.427 108.800 0.013 0.000 2.590 136 G HA2 0.328 4.288 3.960 0.000 0.000 0.276 136 G HA3 0.328 4.288 3.960 0.000 0.000 0.276 136 G C 0.755 175.662 174.900 0.012 0.000 1.337 136 G CA 0.066 45.173 45.100 0.012 0.000 1.030 136 G HN 0.367 nan 8.290 nan 0.000 0.534 137 G N -1.167 107.640 108.800 0.011 0.000 3.348 137 G HA2 0.251 4.211 3.960 0.000 0.000 0.180 137 G HA3 0.251 4.211 3.960 0.000 0.000 0.180 137 G C -0.169 174.739 174.900 0.013 0.000 1.915 137 G CA 0.277 45.383 45.100 0.011 0.000 0.937 137 G HN 0.673 nan 8.290 nan 0.000 0.564 138 D N 0.076 120.482 120.400 0.011 0.000 2.502 138 D HA 0.014 4.654 4.640 0.000 0.000 0.249 138 D C 1.488 177.796 176.300 0.013 0.000 1.188 138 D CA 0.372 54.379 54.000 0.011 0.000 0.890 138 D CB 0.694 41.499 40.800 0.010 0.000 1.140 138 D HN 0.442 nan 8.370 nan 0.000 0.505 139 E N 1.910 122.119 120.200 0.015 0.000 2.095 139 E HA -0.331 4.019 4.350 0.000 0.000 0.212 139 E C 1.347 177.956 176.600 0.015 0.000 1.044 139 E CA 2.200 58.610 56.400 0.017 0.000 0.857 139 E CB 0.087 29.797 29.700 0.017 0.000 0.764 139 E HN 0.635 nan 8.360 nan 0.000 0.462 140 T N 0.876 115.438 114.554 0.013 0.000 2.684 140 T HA -0.182 4.168 4.350 0.000 0.000 0.267 140 T C 1.559 176.266 174.700 0.012 0.000 1.036 140 T CA 1.687 63.794 62.100 0.012 0.000 1.148 140 T CB -0.294 68.579 68.868 0.010 0.000 0.863 140 T HN 0.330 nan 8.240 nan 0.000 0.436 141 E N 0.562 120.769 120.200 0.011 0.000 2.204 141 E HA -0.058 4.292 4.350 0.000 0.000 0.194 141 E C 2.350 178.957 176.600 0.012 0.000 0.989 141 E CA 0.742 57.148 56.400 0.010 0.000 0.824 141 E CB -0.222 29.483 29.700 0.009 0.000 0.756 141 E HN 0.334 nan 8.360 nan 0.000 0.477 142 V N 1.580 121.503 119.914 0.014 0.000 2.323 142 V HA -0.217 3.903 4.120 0.000 0.000 0.244 142 V C 2.343 178.447 176.094 0.017 0.000 1.041 142 V CA 1.291 63.601 62.300 0.016 0.000 1.025 142 V CB -0.445 31.388 31.823 0.018 0.000 0.656 142 V HN 0.225 nan 8.190 nan 0.000 0.451 143 L N 0.034 121.268 121.223 0.018 0.000 2.083 143 L HA -0.145 4.195 4.340 0.000 0.000 0.209 143 L C 2.634 179.514 176.870 0.017 0.000 1.083 143 L CA 1.625 56.476 54.840 0.019 0.000 0.752 143 L CB -0.603 41.467 42.059 0.018 0.000 0.899 143 L HN 0.320 nan 8.230 nan 0.000 0.433 144 S N -0.509 115.200 115.700 0.014 0.000 2.368 144 S HA -0.194 4.276 4.470 0.000 0.000 0.224 144 S C 1.999 176.607 174.600 0.013 0.000 1.029 144 S CA 1.091 59.298 58.200 0.013 0.000 0.988 144 S CB -0.254 62.952 63.200 0.011 0.000 0.838 144 S HN 0.254 nan 8.310 nan 0.000 0.462 145 R N 1.657 122.165 120.500 0.013 0.000 2.096 145 R HA -0.010 4.330 4.340 0.000 0.000 0.240 145 R C 2.060 178.369 176.300 0.016 0.000 1.139 145 R CA 1.425 57.532 56.100 0.013 0.000 0.952 145 R CB -0.884 29.424 30.300 0.012 0.000 0.854 145 R HN 0.396 nan 8.270 nan 0.000 0.436 146 L N 0.098 121.332 121.223 0.019 0.000 2.046 146 L HA -0.157 4.183 4.340 0.000 0.000 0.208 146 L C 2.366 179.251 176.870 0.025 0.000 1.077 146 L CA 1.539 56.394 54.840 0.024 0.000 0.747 146 L CB -0.684 41.391 42.059 0.027 0.000 0.896 146 L HN 0.356 nan 8.230 nan 0.000 0.432 147 E N 0.321 120.534 120.200 0.021 0.000 2.049 147 E HA -0.301 4.049 4.350 0.000 0.000 0.198 147 E C 2.152 178.763 176.600 0.019 0.000 1.007 147 E CA 1.559 57.970 56.400 0.019 0.000 0.809 147 E CB -0.190 29.519 29.700 0.015 0.000 0.749 147 E HN 0.568 nan 8.360 nan 0.000 0.450 148 Q N -0.311 119.499 119.800 0.017 0.000 2.308 148 Q HA -0.163 4.177 4.340 0.000 0.000 0.209 148 Q C 1.091 177.103 176.000 0.019 0.000 0.985 148 Q CA 0.819 56.632 55.803 0.016 0.000 0.881 148 Q CB 0.108 28.854 28.738 0.013 0.000 0.917 148 Q HN 0.100 nan 8.270 nan 0.000 0.443 149 L N 0.082 121.319 121.223 0.023 0.000 2.857 149 L HA 0.118 4.458 4.340 0.000 0.000 0.249 149 L C -0.761 176.134 176.870 0.042 0.000 1.172 149 L CA 0.194 55.051 54.840 0.027 0.000 0.980 149 L CB 0.467 42.539 42.059 0.023 0.000 1.299 149 L HN 0.004 nan 8.230 nan 0.000 0.535 150 D N 0.887 121.313 120.400 0.044 0.000 2.735 150 D HA -0.226 4.415 4.640 0.000 0.000 0.235 150 D C -0.284 176.066 176.300 0.084 0.000 1.175 150 D CA 0.919 54.955 54.000 0.060 0.000 0.683 150 D CB -0.908 39.939 40.800 0.079 0.000 1.008 150 D HN 0.180 nan 8.370 nan 0.000 0.416 151 L N 0.241 121.502 121.223 0.063 0.000 2.343 151 L HA 0.423 4.763 4.340 0.000 0.000 0.278 151 L C 0.333 177.239 176.870 0.061 0.000 0.996 151 L CA -1.063 53.819 54.840 0.070 0.000 0.831 151 L CB 2.015 44.103 42.059 0.048 0.000 1.232 151 L HN -0.215 nan 8.230 nan 0.000 0.413 152 V N 4.726 124.685 119.914 0.076 0.000 2.546 152 V HA 0.211 4.331 4.120 0.000 0.000 0.284 152 V C -1.949 174.183 176.094 0.063 0.000 1.050 152 V CA -1.412 60.926 62.300 0.063 0.000 0.981 152 V CB 1.329 33.194 31.823 0.070 0.000 0.990 152 V HN 0.599 nan 8.190 nan 0.000 0.474 153 P HA 0.203 nan 4.420 nan 0.000 0.249 153 P C 0.646 177.981 177.300 0.058 0.000 1.737 153 P CA -0.056 63.074 63.100 0.049 0.000 1.128 153 P CB 0.457 32.181 31.700 0.040 0.000 1.942 154 A N 2.716 125.583 122.820 0.077 0.000 1.927 154 A HA -0.190 4.130 4.320 0.000 0.000 0.220 154 A C 0.988 178.601 177.584 0.047 0.000 1.185 154 A CA 1.586 53.684 52.037 0.102 0.000 0.639 154 A CB -0.604 18.487 19.000 0.152 0.000 0.820 154 A HN 0.357 nan 8.150 nan 0.000 0.451 155 N N -0.962 117.771 118.700 0.056 0.000 2.314 155 N HA 0.522 5.262 4.740 0.000 0.000 0.294 155 N C -0.998 174.554 175.510 0.071 0.000 1.029 155 N CA -0.302 52.781 53.050 0.054 0.000 0.845 155 N CB 1.492 40.048 38.487 0.115 0.000 1.321 155 N HN 0.223 nan 8.380 nan 0.000 0.481 156 R N 1.809 122.356 120.500 0.080 0.000 2.312 156 R HA 0.395 4.735 4.340 0.000 0.000 0.310 156 R C 0.302 176.705 176.300 0.172 0.000 1.064 156 R CA -0.441 55.718 56.100 0.100 0.000 0.983 156 R CB 0.496 30.838 30.300 0.069 0.000 1.139 156 R HN 0.465 nan 8.270 nan 0.000 0.536 157 N N 1.053 119.865 118.700 0.186 0.000 2.333 157 N HA 0.155 4.895 4.740 0.000 0.000 0.183 157 N C 0.039 175.708 175.510 0.264 0.000 1.030 157 N CA 0.670 53.887 53.050 0.279 0.000 0.867 157 N CB 0.441 39.031 38.487 0.171 0.000 1.027 157 N HN 0.504 nan 8.380 nan 0.000 0.435 158 A N -0.516 122.397 122.820 0.154 0.000 2.564 158 A HA 0.727 5.047 4.320 0.000 0.000 0.291 158 A C -1.401 176.226 177.584 0.073 0.000 1.102 158 A CA -0.401 51.705 52.037 0.115 0.000 0.660 158 A CB 0.224 19.294 19.000 0.116 0.000 1.283 158 A HN 0.159 nan 8.150 nan 0.000 0.430 159 A N -0.320 122.532 122.820 0.053 0.000 2.537 159 A HA 0.491 4.811 4.320 0.000 0.000 0.260 159 A C 1.580 179.185 177.584 0.036 0.000 1.082 159 A CA 1.332 53.392 52.037 0.038 0.000 0.765 159 A CB -1.161 17.856 19.000 0.029 0.000 1.019 159 A HN 2.846 nan 8.150 nan 0.000 0.507 160 G N 1.675 110.495 108.800 0.033 0.000 2.175 160 G HA2 -0.199 3.761 3.960 0.000 0.000 0.244 160 G HA3 -0.199 3.761 3.960 0.000 0.000 0.244 160 G C 0.004 174.922 174.900 0.030 0.000 0.982 160 G CA 0.467 45.584 45.100 0.027 0.000 0.641 160 G HN 0.952 nan 8.290 nan 0.000 0.527 161 Q N 0.165 119.989 119.800 0.039 0.000 2.303 161 Q HA 0.638 4.978 4.340 0.000 0.000 0.267 161 Q C -0.557 175.473 176.000 0.050 0.000 1.011 161 Q CA -0.589 55.238 55.803 0.041 0.000 0.740 161 Q CB 1.830 30.595 28.738 0.045 0.000 1.250 161 Q HN 0.348 nan 8.270 nan 0.000 0.458 162 I N 2.269 122.863 120.570 0.040 0.000 2.582 162 I HA 0.428 4.598 4.170 0.000 0.000 0.292 162 I C -0.353 175.787 176.117 0.039 0.000 1.066 162 I CA -1.014 60.312 61.300 0.044 0.000 1.053 162 I CB 2.075 40.096 38.000 0.036 0.000 1.241 162 I HN 0.262 nan 8.210 nan 0.000 0.421 163 V N 4.881 124.824 119.914 0.047 0.000 2.350 163 V HA 0.554 4.674 4.120 0.000 0.000 0.276 163 V C 0.632 176.752 176.094 0.043 0.000 1.028 163 V CA -0.539 61.786 62.300 0.042 0.000 0.860 163 V CB 1.395 33.252 31.823 0.056 0.000 0.990 163 V HN 0.882 nan 8.190 nan 0.000 0.453 164 A N 4.419 127.257 122.820 0.030 0.000 2.316 164 A HA 0.930 5.250 4.320 0.000 0.000 0.284 164 A C 0.160 177.762 177.584 0.029 0.000 1.115 164 A CA 0.039 52.095 52.037 0.032 0.000 0.812 164 A CB 1.008 20.020 19.000 0.022 0.000 1.064 164 A HN 1.426 nan 8.150 nan 0.000 0.489 165 A N 0.530 123.380 122.820 0.049 0.000 2.549 165 A HA 0.940 5.260 4.320 0.000 0.000 0.297 165 A C 0.043 177.688 177.584 0.101 0.000 1.061 165 A CA 0.175 52.246 52.037 0.056 0.000 0.690 165 A CB 1.285 20.338 19.000 0.088 0.000 1.287 165 A HN 2.673 nan 8.150 nan 0.000 0.402 166 G N 0.596 109.442 108.800 0.077 0.000 2.398 166 G HA2 0.345 4.305 3.960 0.000 0.000 0.251 166 G HA3 0.345 4.305 3.960 0.000 0.000 0.251 166 G C -1.151 173.673 174.900 -0.126 0.000 1.277 166 G CA -0.963 44.209 45.100 0.121 0.000 0.927 166 G HN 0.794 nan 8.290 nan 0.000 0.477 167 R N -0.062 120.355 120.500 -0.139 0.000 2.641 167 R HA 0.422 4.762 4.340 0.000 0.000 0.269 167 R C 1.451 177.676 176.300 -0.124 0.000 1.074 167 R CA -0.440 55.533 56.100 -0.211 0.000 1.133 167 R CB 0.897 31.110 30.300 -0.145 0.000 1.029 167 R HN 0.387 nan 8.270 nan 0.000 0.488 168 L N 1.114 122.258 121.223 -0.132 0.000 2.046 168 L HA -0.229 4.111 4.340 0.000 0.000 0.208 168 L C 2.537 179.370 176.870 -0.062 0.000 1.077 168 L CA 1.961 56.744 54.840 -0.094 0.000 0.747 168 L CB -0.504 41.499 42.059 -0.094 0.000 0.896 168 L HN 0.859 nan 8.230 nan 0.000 0.432 169 T N -2.927 111.594 114.554 -0.055 0.000 2.821 169 T HA -0.102 4.248 4.350 0.000 0.000 0.267 169 T C 1.927 176.612 174.700 -0.024 0.000 1.046 169 T CA 0.842 62.921 62.100 -0.034 0.000 1.139 169 T CB -0.458 68.394 68.868 -0.027 0.000 0.871 169 T HN 0.310 nan 8.240 nan 0.000 0.454 170 A N 1.406 124.213 122.820 -0.022 0.000 1.972 170 A HA 0.202 4.522 4.320 0.000 0.000 0.219 170 A C 2.343 179.922 177.584 -0.009 0.000 1.169 170 A CA 1.059 53.093 52.037 -0.005 0.000 0.635 170 A CB -0.831 18.176 19.000 0.012 0.000 0.810 170 A HN 0.533 nan 8.150 nan 0.000 0.446 171 L N -1.124 120.085 121.223 -0.023 0.000 2.240 171 L HA -0.045 4.295 4.340 0.000 0.000 0.211 171 L C 2.535 179.391 176.870 -0.022 0.000 1.106 171 L CA 1.019 55.845 54.840 -0.024 0.000 0.793 171 L CB -0.192 41.842 42.059 -0.040 0.000 0.927 171 L HN 0.478 nan 8.230 nan 0.000 0.446 172 E N 0.549 120.734 120.200 -0.024 0.000 2.158 172 E HA -0.170 4.180 4.350 0.000 0.000 0.191 172 E C 1.937 178.529 176.600 -0.013 0.000 0.982 172 E CA 0.717 57.105 56.400 -0.021 0.000 0.823 172 E CB 0.281 29.967 29.700 -0.023 0.000 0.766 172 E HN 0.408 nan 8.360 nan 0.000 0.468 173 K N 0.689 121.082 120.400 -0.010 0.000 2.097 173 K HA -0.084 4.236 4.320 0.000 0.000 0.206 173 K C 2.227 178.825 176.600 -0.003 0.000 1.049 173 K CA 0.662 56.946 56.287 -0.005 0.000 0.933 173 K CB -0.109 32.390 32.500 -0.002 0.000 0.717 173 K HN 0.195 nan 8.250 nan 0.000 0.442 174 L N 0.558 121.780 121.223 -0.003 0.000 2.201 174 L HA -0.105 4.235 4.340 0.000 0.000 0.212 174 L C 2.137 179.005 176.870 -0.003 0.000 1.105 174 L CA 1.188 56.028 54.840 -0.001 0.000 0.775 174 L CB -0.469 41.590 42.059 0.001 0.000 0.913 174 L HN 0.136 nan 8.230 nan 0.000 0.440 175 A N -0.251 122.565 122.820 -0.007 0.000 1.898 175 A HA -0.177 4.143 4.320 0.000 0.000 0.214 175 A C 2.024 179.604 177.584 -0.006 0.000 1.183 175 A CA 1.129 53.161 52.037 -0.008 0.000 0.622 175 A CB -0.307 18.686 19.000 -0.012 0.000 0.824 175 A HN 0.493 nan 8.150 nan 0.000 0.444 176 E N -0.542 119.655 120.200 -0.006 0.000 2.047 176 E HA -0.140 4.210 4.350 0.000 0.000 0.191 176 E C -0.059 176.540 176.600 -0.003 0.000 0.987 176 E CA 1.095 57.493 56.400 -0.005 0.000 0.799 176 E CB 0.042 29.739 29.700 -0.005 0.000 0.752 176 E HN 0.455 nan 8.360 nan 0.000 0.449 177 D N 0.571 120.970 120.400 -0.001 0.000 2.462 177 D HA 0.170 4.810 4.640 0.000 0.000 0.249 177 D C -2.622 173.679 176.300 0.001 0.000 1.117 177 D CA -2.525 51.475 54.000 0.000 0.000 0.900 177 D CB 0.965 41.766 40.800 0.001 0.000 1.039 177 D HN -0.138 nan 8.370 nan 0.000 0.516 178 P HA 0.457 nan 4.420 nan 0.000 0.280 178 P C -2.707 174.596 177.300 0.004 0.000 1.272 178 P CA -1.658 61.443 63.100 0.002 0.000 0.819 178 P CB 0.035 31.736 31.700 0.001 0.000 1.122 179 P HA 0.204 nan 4.420 nan 0.000 0.272 179 P C -0.531 176.773 177.300 0.006 0.000 1.230 179 P CA -0.212 62.892 63.100 0.006 0.000 0.788 179 P CB 0.055 31.760 31.700 0.008 0.000 0.949 180 A N 1.985 124.808 122.820 0.006 0.000 2.511 180 A HA 0.134 4.454 4.320 0.000 0.000 0.242 180 A C 0.323 177.910 177.584 0.006 0.000 1.069 180 A CA 0.007 52.047 52.037 0.005 0.000 0.763 180 A CB -0.809 18.194 19.000 0.005 0.000 1.001 180 A HN 0.629 nan 8.150 nan 0.000 0.498 181 K N -1.259 119.144 120.400 0.005 0.000 3.150 181 K HA -0.119 4.201 4.320 0.000 0.000 0.267 181 K C -0.103 176.500 176.600 0.006 0.000 1.028 181 K CA 0.960 57.250 56.287 0.005 0.000 0.753 181 K CB -1.959 30.545 32.500 0.006 0.000 1.288 181 K HN 1.494 nan 8.250 nan 0.000 0.473 182 A N -0.452 122.372 122.820 0.005 0.000 2.539 182 A HA 0.897 5.217 4.320 0.000 0.000 0.296 182 A C -0.455 177.132 177.584 0.004 0.000 1.073 182 A CA -0.172 51.868 52.037 0.006 0.000 0.700 182 A CB 1.518 20.522 19.000 0.007 0.000 1.296 182 A HN 0.453 nan 8.150 nan 0.000 0.405 183 R N 0.025 120.527 120.500 0.004 0.000 2.637 183 R HA 0.789 5.129 4.340 0.000 0.000 0.291 183 R C -1.273 175.028 176.300 0.001 0.000 0.963 183 R CA -0.422 55.679 56.100 0.002 0.000 0.901 183 R CB 1.271 31.571 30.300 0.001 0.000 1.160 183 R HN 1.360 nan 8.270 nan 0.000 0.457 184 V N 3.114 123.027 119.914 -0.001 0.000 2.443 184 V HA 0.551 4.671 4.120 0.000 0.000 0.293 184 V C -0.164 175.926 176.094 -0.007 0.000 1.021 184 V CA -0.839 61.459 62.300 -0.003 0.000 0.848 184 V CB 1.475 33.296 31.823 -0.004 0.000 0.998 184 V HN 0.840 nan 8.190 nan 0.000 0.424 185 R N 3.114 123.609 120.500 -0.009 0.000 2.288 185 R HA 0.638 4.978 4.340 0.000 0.000 0.326 185 R C 0.207 176.495 176.300 -0.020 0.000 0.959 185 R CA -0.525 55.568 56.100 -0.013 0.000 0.834 185 R CB 1.794 32.087 30.300 -0.012 0.000 1.157 185 R HN 0.859 nan 8.270 nan 0.000 0.470 186 A N 5.766 128.572 122.820 -0.024 0.000 2.535 186 A HA 0.062 4.382 4.320 0.000 0.000 0.290 186 A C 0.337 177.898 177.584 -0.038 0.000 1.270 186 A CA 0.011 52.027 52.037 -0.034 0.000 0.937 186 A CB -0.368 18.611 19.000 -0.035 0.000 1.096 186 A HN 0.712 nan 8.150 nan 0.000 0.534 187 L N 3.068 124.264 121.223 -0.044 0.000 2.456 187 L HA 0.167 4.507 4.340 0.000 0.000 0.277 187 L C 1.437 178.267 176.870 -0.067 0.000 1.124 187 L CA -0.116 54.696 54.840 -0.047 0.000 0.880 187 L CB 0.799 42.832 42.059 -0.043 0.000 1.192 187 L HN 0.764 nan 8.230 nan 0.000 0.463 188 G N 4.465 113.234 108.800 -0.051 0.000 3.263 188 G HA2 0.282 4.242 3.960 0.000 0.000 0.246 188 G HA3 0.282 4.242 3.960 0.000 0.000 0.246 188 G C 0.421 175.285 174.900 -0.060 0.000 0.982 188 G CA -0.290 44.777 45.100 -0.055 0.000 1.897 188 G HN 0.452 nan 8.290 nan 0.000 0.624 189 V N -2.254 117.594 119.914 -0.110 0.000 3.295 189 V HA 0.741 4.862 4.120 0.000 0.000 0.308 189 V C 1.481 177.452 176.094 -0.204 0.000 1.068 189 V CA -0.041 62.172 62.300 -0.146 0.000 1.062 189 V CB 1.046 32.688 31.823 -0.302 0.000 1.162 189 V HN 0.236 nan 8.190 nan 0.000 0.456 190 A N 0.601 123.318 122.820 -0.172 0.000 1.970 190 A HA 0.569 4.889 4.320 0.000 0.000 0.216 190 A C 1.274 178.730 177.584 -0.214 0.000 1.170 190 A CA 1.300 53.278 52.037 -0.099 0.000 0.645 190 A CB -0.780 18.274 19.000 0.090 0.000 0.816 190 A HN 1.812 nan 8.150 nan 0.000 0.447 191 G N -3.057 105.437 108.800 -0.509 0.000 2.619 191 G HA2 0.513 4.473 3.960 0.000 0.000 0.305 191 G HA3 0.513 4.473 3.960 0.000 0.000 0.305 191 G C -0.698 173.880 174.900 -0.537 0.000 1.330 191 G CA -0.076 44.792 45.100 -0.388 0.000 0.789 191 G HN 0.832 nan 8.290 nan 0.000 0.487 192 A N 0.347 123.040 122.820 -0.211 0.000 2.906 192 A HA 0.581 4.901 4.320 0.000 0.000 0.289 192 A C 0.024 177.694 177.584 0.143 0.000 1.675 192 A CA -0.330 51.678 52.037 -0.048 0.000 1.372 192 A CB -1.292 17.767 19.000 0.097 0.000 1.091 192 A HN 0.402 nan 8.150 nan 0.000 0.579 193 F N 1.146 121.125 119.950 0.049 0.000 2.496 193 F HA 0.124 4.651 4.527 0.000 0.000 0.344 193 F C 1.367 177.223 175.800 0.093 0.000 1.155 193 F CA -0.100 57.907 58.000 0.011 0.000 1.302 193 F CB 0.322 39.341 39.000 0.032 0.000 1.159 193 F HN 0.654 nan 8.300 nan 0.000 0.595 194 H N -0.392 118.800 119.070 0.203 0.000 2.791 194 H HA -0.163 4.393 4.556 0.000 0.000 0.302 194 H C 0.235 175.617 175.328 0.091 0.000 1.198 194 H CA 0.774 56.883 56.048 0.101 0.000 1.145 194 H CB -1.910 27.898 29.762 0.077 0.000 1.385 194 H HN 0.760 nan 8.280 nan 0.000 0.409 195 T N -4.237 110.414 114.554 0.161 0.000 2.724 195 T HA 0.403 4.753 4.350 0.000 0.000 0.274 195 T C 1.165 175.878 174.700 0.021 0.000 0.984 195 T CA -0.611 61.550 62.100 0.102 0.000 1.024 195 T CB 2.248 71.210 68.868 0.158 0.000 1.320 195 T HN -0.004 nan 8.240 nan 0.000 0.555 196 E N -0.352 119.782 120.200 -0.111 0.000 2.338 196 E HA 0.144 4.494 4.350 0.000 0.000 0.197 196 E C 1.236 177.731 176.600 -0.175 0.000 1.007 196 E CA 0.752 57.044 56.400 -0.181 0.000 0.849 196 E CB -0.787 28.743 29.700 -0.283 0.000 0.774 196 E HN 0.686 nan 8.360 nan 0.000 0.506 197 F N -0.500 119.464 119.950 0.023 0.000 2.365 197 F HA -0.110 4.417 4.527 0.000 0.000 0.300 197 F C 1.637 177.449 175.800 0.019 0.000 1.090 197 F CA 0.390 58.402 58.000 0.019 0.000 1.408 197 F CB 0.016 39.026 39.000 0.017 0.000 1.060 197 F HN 0.075 nan 8.300 nan 0.000 0.534 198 M N -0.168 119.528 119.600 0.161 0.000 2.639 198 M HA 0.132 4.612 4.480 0.000 0.000 0.220 198 M C 2.066 178.391 176.300 0.043 0.000 1.155 198 M CA 0.154 55.504 55.300 0.084 0.000 1.003 198 M CB -1.642 30.971 32.600 0.021 0.000 1.725 198 M HN 0.154 nan 8.290 nan 0.000 0.489 199 A N 1.730 124.578 122.820 0.046 0.000 1.883 199 A HA -0.101 4.219 4.320 0.000 0.000 0.217 199 A C -0.334 177.270 177.584 0.034 0.000 1.186 199 A CA 1.511 53.565 52.037 0.028 0.000 0.624 199 A CB -1.896 17.113 19.000 0.014 0.000 0.822 199 A HN 0.332 nan 8.150 nan 0.000 0.444 200 P HA -0.024 nan 4.420 nan 0.000 0.223 200 P C 0.967 178.284 177.300 0.029 0.000 1.144 200 P CA 1.429 64.550 63.100 0.035 0.000 0.783 200 P CB -0.042 31.682 31.700 0.040 0.000 0.771 201 A N -1.601 121.233 122.820 0.023 0.000 2.307 201 A HA 0.102 4.422 4.320 0.000 0.000 0.218 201 A C 1.730 179.344 177.584 0.049 0.000 1.228 201 A CA 0.093 52.136 52.037 0.010 0.000 0.857 201 A CB -1.062 17.910 19.000 -0.046 0.000 0.897 201 A HN 0.122 nan 8.150 nan 0.000 0.495 202 L N -0.454 120.805 121.223 0.060 0.000 2.102 202 L HA 0.020 4.360 4.340 0.000 0.000 0.202 202 L C 1.560 178.484 176.870 0.090 0.000 1.076 202 L CA 2.078 56.974 54.840 0.093 0.000 0.761 202 L CB -0.316 41.779 42.059 0.059 0.000 0.921 202 L HN 0.290 nan 8.230 nan 0.000 0.444 203 D N -0.303 120.130 120.400 0.055 0.000 2.104 203 D HA -0.142 4.498 4.640 0.000 0.000 0.194 203 D C 2.109 178.431 176.300 0.037 0.000 0.994 203 D CA 1.533 55.553 54.000 0.034 0.000 0.830 203 D CB -0.726 40.088 40.800 0.024 0.000 0.959 203 D HN 0.463 nan 8.370 nan 0.000 0.452 204 G N -0.223 108.611 108.800 0.056 0.000 2.402 204 G HA2 -0.261 3.699 3.960 0.000 0.000 0.216 204 G HA3 -0.261 3.699 3.960 0.000 0.000 0.216 204 G C 1.442 176.403 174.900 0.101 0.000 1.162 204 G CA 0.243 45.380 45.100 0.061 0.000 0.777 204 G HN 0.197 nan 8.290 nan 0.000 0.539 205 F N 2.585 122.511 119.950 -0.039 0.000 2.171 205 F HA 0.091 4.618 4.527 0.000 0.000 0.300 205 F C 2.732 178.506 175.800 -0.044 0.000 1.090 205 F CA 0.830 58.799 58.000 -0.051 0.000 1.293 205 F CB -0.485 38.475 39.000 -0.067 0.000 1.013 205 F HN 0.232 nan 8.300 nan 0.000 0.486 206 A N 0.441 123.196 122.820 -0.109 0.000 1.858 206 A HA -0.065 4.255 4.320 0.000 0.000 0.216 206 A C 2.475 179.965 177.584 -0.157 0.000 1.190 206 A CA 2.028 53.955 52.037 -0.183 0.000 0.617 206 A CB -1.622 17.335 19.000 -0.071 0.000 0.827 206 A HN 0.457 nan 8.150 nan 0.000 0.443 207 A N -0.318 122.453 122.820 -0.080 0.000 1.978 207 A HA 0.115 4.435 4.320 0.000 0.000 0.220 207 A C 2.433 179.972 177.584 -0.075 0.000 1.170 207 A CA 2.194 54.195 52.037 -0.060 0.000 0.636 207 A CB -0.877 18.108 19.000 -0.025 0.000 0.810 207 A HN 1.091 nan 8.150 nan 0.000 0.448 208 A N -0.520 122.245 122.820 -0.092 0.000 1.968 208 A HA 0.297 4.617 4.320 0.000 0.000 0.217 208 A C 2.403 179.897 177.584 -0.151 0.000 1.169 208 A CA 1.645 53.630 52.037 -0.087 0.000 0.638 208 A CB -0.734 18.247 19.000 -0.031 0.000 0.812 208 A HN 0.983 nan 8.150 nan 0.000 0.446 209 A N -0.225 122.434 122.820 -0.269 0.000 1.968 209 A HA 0.312 4.632 4.320 0.000 0.000 0.217 209 A C 2.405 179.897 177.584 -0.153 0.000 1.169 209 A CA 1.552 53.424 52.037 -0.274 0.000 0.638 209 A CB -0.761 17.975 19.000 -0.439 0.000 0.812 209 A HN 0.880 nan 8.150 nan 0.000 0.446 210 A N 0.564 123.309 122.820 -0.125 0.000 1.877 210 A HA -0.148 4.172 4.320 0.000 0.000 0.216 210 A C 1.440 178.991 177.584 -0.056 0.000 1.186 210 A CA 1.276 53.266 52.037 -0.078 0.000 0.620 210 A CB -0.583 18.380 19.000 -0.062 0.000 0.822 210 A HN 0.616 nan 8.150 nan 0.000 0.443 211 N N 0.029 118.697 118.700 -0.053 0.000 2.843 211 N HA 0.305 5.045 4.740 0.000 0.000 0.284 211 N C -1.126 174.364 175.510 -0.033 0.000 1.274 211 N CA 0.090 53.119 53.050 -0.035 0.000 1.045 211 N CB 0.158 38.629 38.487 -0.027 0.000 1.370 211 N HN 0.379 nan 8.380 nan 0.000 0.525 212 I N 0.928 121.476 120.570 -0.037 0.000 2.466 212 I HA 0.273 4.443 4.170 0.000 0.000 0.289 212 I C -0.041 176.065 176.117 -0.019 0.000 1.026 212 I CA -0.818 60.464 61.300 -0.029 0.000 1.078 212 I CB 1.879 39.855 38.000 -0.040 0.000 1.249 212 I HN 0.059 nan 8.210 nan 0.000 0.429 213 A N 4.564 127.377 122.820 -0.011 0.000 2.520 213 A HA 0.440 4.760 4.320 0.000 0.000 0.245 213 A C 0.064 177.645 177.584 -0.005 0.000 1.072 213 A CA 0.416 52.449 52.037 -0.007 0.000 0.761 213 A CB 0.346 19.345 19.000 -0.002 0.000 1.004 213 A HN 0.682 nan 8.150 nan 0.000 0.499 214 T N 0.362 114.912 114.554 -0.007 0.000 2.916 214 T HA 0.757 5.107 4.350 0.000 0.000 0.292 214 T C -0.664 174.029 174.700 -0.013 0.000 1.064 214 T CA 0.194 62.291 62.100 -0.006 0.000 1.011 214 T CB 1.426 70.291 68.868 -0.005 0.000 1.152 214 T HN 1.925 nan 8.240 nan 0.000 0.510 215 A N 2.280 125.088 122.820 -0.020 0.000 2.547 215 A HA 0.608 4.928 4.320 0.000 0.000 0.297 215 A C -1.339 176.221 177.584 -0.040 0.000 1.056 215 A CA -0.812 51.208 52.037 -0.028 0.000 0.688 215 A CB 1.221 20.203 19.000 -0.030 0.000 1.282 215 A HN 0.787 nan 8.150 nan 0.000 0.400 216 D N 3.509 123.887 120.400 -0.037 0.000 2.425 216 D HA 0.296 4.936 4.640 0.000 0.000 0.247 216 D C -2.068 174.207 176.300 -0.042 0.000 1.147 216 D CA -0.141 53.836 54.000 -0.039 0.000 0.879 216 D CB 0.539 41.325 40.800 -0.023 0.000 1.179 216 D HN 0.290 nan 8.370 nan 0.000 0.456 217 P HA -0.077 nan 4.420 nan 0.000 0.263 217 P C 0.532 177.831 177.300 -0.001 0.000 1.175 217 P CA 0.127 63.194 63.100 -0.055 0.000 0.761 217 P CB 0.579 32.231 31.700 -0.080 0.000 0.794 218 T N 0.361 114.918 114.554 0.005 0.000 3.122 218 T HA 0.443 4.793 4.350 0.000 0.000 0.250 218 T C 0.227 175.018 174.700 0.152 0.000 1.067 218 T CA 0.364 62.497 62.100 0.056 0.000 0.966 218 T CB -0.246 68.586 68.868 -0.060 0.000 1.002 218 T HN 0.674 nan 8.240 nan 0.000 0.542 219 A N -0.396 122.477 122.820 0.090 0.000 2.586 219 A HA 0.577 4.897 4.320 0.000 0.000 0.291 219 A C -0.354 177.249 177.584 0.033 0.000 1.062 219 A CA -0.787 51.302 52.037 0.087 0.000 0.666 219 A CB 0.406 19.455 19.000 0.081 0.000 1.281 219 A HN 0.078 nan 8.150 nan 0.000 0.421 220 T N 1.249 115.817 114.554 0.024 0.000 2.829 220 T HA 0.376 4.726 4.350 0.000 0.000 0.293 220 T C -0.357 174.309 174.700 -0.057 0.000 0.970 220 T CA 0.889 62.977 62.100 -0.021 0.000 1.168 220 T CB -0.389 68.453 68.868 -0.044 0.000 0.911 220 T HN 0.952 nan 8.240 nan 0.000 0.535 221 L N 6.119 127.298 121.223 -0.074 0.000 2.372 221 L HA 0.526 4.866 4.340 0.000 0.000 0.274 221 L C -0.930 175.894 176.870 -0.076 0.000 0.988 221 L CA -0.491 54.299 54.840 -0.084 0.000 0.833 221 L CB 0.879 42.849 42.059 -0.147 0.000 1.236 221 L HN 0.538 nan 8.230 nan 0.000 0.410 222 L N 3.337 124.529 121.223 -0.052 0.000 2.350 222 L HA 0.538 4.878 4.340 0.000 0.000 0.275 222 L C 0.484 177.379 176.870 0.041 0.000 1.099 222 L CA -0.383 54.432 54.840 -0.041 0.000 0.808 222 L CB 1.568 43.567 42.059 -0.100 0.000 1.149 222 L HN 0.732 nan 8.230 nan 0.000 0.442 223 S N 1.052 116.780 115.700 0.047 0.000 2.509 223 S HA 0.238 4.708 4.470 0.000 0.000 0.297 223 S C 0.855 175.499 174.600 0.074 0.000 1.118 223 S CA -0.748 57.517 58.200 0.108 0.000 1.074 223 S CB 1.147 64.413 63.200 0.109 0.000 1.038 223 S HN 0.608 nan 8.310 nan 0.000 0.498 224 N N 2.946 121.701 118.700 0.092 0.000 2.348 224 N HA -0.104 4.636 4.740 0.000 0.000 0.185 224 N C 1.723 177.246 175.510 0.021 0.000 1.019 224 N CA 0.738 53.817 53.050 0.048 0.000 0.880 224 N CB -0.494 37.982 38.487 -0.018 0.000 0.965 224 N HN 0.693 nan 8.380 nan 0.000 0.437 225 R N 0.870 121.392 120.500 0.038 0.000 2.097 225 R HA -0.152 4.188 4.340 0.000 0.000 0.236 225 R C 0.092 176.403 176.300 0.018 0.000 1.135 225 R CA 2.238 58.357 56.100 0.032 0.000 0.934 225 R CB 0.054 30.380 30.300 0.043 0.000 0.846 225 R HN 0.300 nan 8.270 nan 0.000 0.431 226 D N -3.373 117.035 120.400 0.014 0.000 2.538 226 D HA 0.136 4.776 4.640 0.000 0.000 0.241 226 D C 0.700 176.993 176.300 -0.012 0.000 1.297 226 D CA 0.465 54.467 54.000 0.003 0.000 0.804 226 D CB 0.440 41.244 40.800 0.006 0.000 1.122 226 D HN 0.427 nan 8.370 nan 0.000 0.519 227 G N 0.749 109.537 108.800 -0.020 0.000 2.168 227 G HA2 -0.290 3.670 3.960 0.000 0.000 0.257 227 G HA3 -0.290 3.670 3.960 0.000 0.000 0.257 227 G C 0.016 174.884 174.900 -0.052 0.000 0.997 227 G CA 0.295 45.360 45.100 -0.057 0.000 0.708 227 G HN 0.306 nan 8.290 nan 0.000 0.520 228 K N 0.652 121.037 120.400 -0.025 0.000 2.123 228 K HA 0.519 4.839 4.320 0.000 0.000 0.259 228 K C -2.174 174.413 176.600 -0.022 0.000 0.960 228 K CA -2.381 53.896 56.287 -0.017 0.000 0.872 228 K CB 1.626 34.124 32.500 -0.003 0.000 1.079 228 K HN 0.079 nan 8.250 nan 0.000 0.440 229 P HA 0.002 nan 4.420 nan 0.000 0.269 229 P C -0.297 176.986 177.300 -0.029 0.000 1.209 229 P CA -0.311 62.769 63.100 -0.033 0.000 0.776 229 P CB 0.377 32.070 31.700 -0.012 0.000 0.876 230 V N -0.222 119.661 119.914 -0.051 0.000 2.347 230 V HA 0.273 4.393 4.120 0.000 0.000 0.280 230 V C 1.218 177.277 176.094 -0.057 0.000 1.021 230 V CA -0.338 61.928 62.300 -0.056 0.000 0.847 230 V CB 0.400 32.167 31.823 -0.092 0.000 0.990 230 V HN 0.504 nan 8.190 nan 0.000 0.444 231 T N 2.957 117.490 114.554 -0.035 0.000 2.668 231 T HA -0.030 4.320 4.350 0.000 0.000 0.262 231 T C 0.988 175.667 174.700 -0.035 0.000 1.045 231 T CA 1.712 63.796 62.100 -0.027 0.000 1.152 231 T CB -0.138 68.720 68.868 -0.016 0.000 0.864 231 T HN 0.993 nan 8.240 nan 0.000 0.419 232 S N -0.110 115.568 115.700 -0.037 0.000 2.607 232 S HA 0.781 5.251 4.470 0.000 0.000 0.303 232 S C 1.293 175.864 174.600 -0.049 0.000 1.086 232 S CA -0.426 57.752 58.200 -0.036 0.000 0.995 232 S CB 1.856 65.043 63.200 -0.022 0.000 1.084 232 S HN 0.240 nan 8.310 nan 0.000 0.507 233 A N 1.775 124.568 122.820 -0.045 0.000 1.877 233 A HA 0.177 4.497 4.320 0.000 0.000 0.216 233 A C 2.369 179.941 177.584 -0.020 0.000 1.186 233 A CA 1.906 53.917 52.037 -0.043 0.000 0.620 233 A CB -1.721 17.259 19.000 -0.032 0.000 0.822 233 A HN 1.465 nan 8.150 nan 0.000 0.443 234 A N -0.081 122.730 122.820 -0.015 0.000 1.892 234 A HA 0.051 4.371 4.320 0.000 0.000 0.218 234 A C 2.525 180.109 177.584 -0.000 0.000 1.188 234 A CA 2.523 54.555 52.037 -0.008 0.000 0.631 234 A CB -1.093 17.901 19.000 -0.010 0.000 0.822 234 A HN 1.126 nan 8.150 nan 0.000 0.447 235 A N -0.413 122.405 122.820 -0.004 0.000 1.898 235 A HA 0.214 4.534 4.320 0.000 0.000 0.216 235 A C 2.532 180.130 177.584 0.024 0.000 1.181 235 A CA 2.038 54.078 52.037 0.005 0.000 0.620 235 A CB -1.088 17.910 19.000 -0.004 0.000 0.819 235 A HN 1.106 nan 8.150 nan 0.000 0.442 236 A N -0.509 122.312 122.820 0.003 0.000 1.873 236 A HA -0.195 4.126 4.320 0.000 0.000 0.218 236 A C 2.179 179.893 177.584 0.216 0.000 1.193 236 A CA 2.251 54.302 52.037 0.023 0.000 0.629 236 A CB -0.525 18.363 19.000 -0.187 0.000 0.826 236 A HN 0.428 nan 8.150 nan 0.000 0.447 237 M N -0.658 119.031 119.600 0.149 0.000 2.229 237 M HA -0.089 4.391 4.480 0.000 0.000 0.264 237 M C 1.550 177.875 176.300 0.043 0.000 1.063 237 M CA 1.393 56.765 55.300 0.121 0.000 1.114 237 M CB -1.636 30.986 32.600 0.037 0.000 1.387 237 M HN 0.377 nan 8.290 nan 0.000 0.420 238 D N 0.497 120.919 120.400 0.035 0.000 2.087 238 D HA -0.131 4.509 4.640 0.000 0.000 0.192 238 D C 1.865 178.190 176.300 0.042 0.000 0.993 238 D CA 2.022 56.033 54.000 0.020 0.000 0.828 238 D CB -0.115 40.696 40.800 0.018 0.000 0.968 238 D HN 0.265 nan 8.370 nan 0.000 0.448 239 T N 0.648 115.246 114.554 0.074 0.000 2.665 239 T HA -0.203 4.147 4.350 0.000 0.000 0.268 239 T C 1.890 176.653 174.700 0.106 0.000 1.035 239 T CA 0.987 63.143 62.100 0.093 0.000 1.151 239 T CB -0.517 68.420 68.868 0.116 0.000 0.862 239 T HN 0.043 nan 8.240 nan 0.000 0.438 240 L N 1.113 122.410 121.223 0.123 0.000 2.042 240 L HA -0.085 4.255 4.340 0.000 0.000 0.210 240 L C 2.491 179.428 176.870 0.111 0.000 1.076 240 L CA 1.486 56.361 54.840 0.059 0.000 0.749 240 L CB -0.735 41.261 42.059 -0.104 0.000 0.893 240 L HN 0.092 nan 8.230 nan 0.000 0.432 241 V N -0.504 119.423 119.914 0.022 0.000 2.295 241 V HA -0.281 3.839 4.120 0.000 0.000 0.246 241 V C 2.710 178.878 176.094 0.122 0.000 1.049 241 V CA 1.873 64.187 62.300 0.024 0.000 1.024 241 V CB -0.808 30.958 31.823 -0.095 0.000 0.648 241 V HN 0.772 nan 8.190 nan 0.000 0.447 242 S N -0.591 115.156 115.700 0.078 0.000 2.453 242 S HA -0.239 4.231 4.470 0.000 0.000 0.231 242 S C 1.851 176.506 174.600 0.092 0.000 1.005 242 S CA 1.337 59.581 58.200 0.073 0.000 0.949 242 S CB -0.419 62.812 63.200 0.051 0.000 0.774 242 S HN 0.500 nan 8.310 nan 0.000 0.510 243 Q N 0.772 120.642 119.800 0.116 0.000 2.437 243 Q HA 0.166 4.506 4.340 0.000 0.000 0.210 243 Q C 1.741 177.840 176.000 0.165 0.000 0.972 243 Q CA 0.676 56.566 55.803 0.145 0.000 0.903 243 Q CB -0.760 28.065 28.738 0.144 0.000 0.967 243 Q HN 0.616 nan 8.270 nan 0.000 0.486 244 L N -0.326 120.941 121.223 0.075 0.000 2.079 244 L HA -0.137 4.203 4.340 0.000 0.000 0.210 244 L C 1.851 178.680 176.870 -0.068 0.000 1.081 244 L CA 2.174 56.961 54.840 -0.087 0.000 0.752 244 L CB -0.406 41.636 42.059 -0.028 0.000 0.896 244 L HN 0.432 nan 8.230 nan 0.000 0.433 245 T N -3.817 110.755 114.554 0.030 0.000 3.092 245 T HA 0.200 4.550 4.350 0.000 0.000 0.258 245 T C 0.552 175.294 174.700 0.071 0.000 1.031 245 T CA -0.484 61.638 62.100 0.035 0.000 0.925 245 T CB 0.086 68.965 68.868 0.018 0.000 1.036 245 T HN 0.233 nan 8.240 nan 0.000 0.544 246 Q N 1.394 121.268 119.800 0.123 0.000 2.399 246 Q HA 0.475 4.815 4.340 0.000 0.000 0.276 246 Q C -3.072 173.016 176.000 0.147 0.000 1.098 246 Q CA -2.655 53.214 55.803 0.112 0.000 0.827 246 Q CB 1.706 30.493 28.738 0.081 0.000 1.386 246 Q HN 0.104 nan 8.270 nan 0.000 0.443 247 P HA 0.022 nan 4.420 nan 0.000 0.269 247 P C -0.527 176.728 177.300 -0.075 0.000 1.209 247 P CA -0.117 62.996 63.100 0.022 0.000 0.776 247 P CB 0.445 32.160 31.700 0.025 0.000 0.876 248 V N 5.124 124.911 119.914 -0.212 0.000 2.408 248 V HA 0.188 4.308 4.120 0.000 0.000 0.267 248 V C 1.096 177.136 176.094 -0.091 0.000 1.047 248 V CA 0.110 62.244 62.300 -0.276 0.000 0.937 248 V CB -0.048 31.433 31.823 -0.569 0.000 0.999 248 V HN 0.425 nan 8.190 nan 0.000 0.472 249 R N 4.633 125.122 120.500 -0.019 0.000 3.301 249 R HA 0.134 4.474 4.340 0.000 0.000 0.286 249 R C 0.946 177.309 176.300 0.103 0.000 1.386 249 R CA -0.381 55.745 56.100 0.044 0.000 1.607 249 R CB 0.382 30.693 30.300 0.019 0.000 1.305 249 R HN 0.912 nan 8.270 nan 0.000 0.637 250 W N 2.822 124.084 121.300 -0.063 0.000 2.350 250 W HA -0.235 4.425 4.660 0.000 0.000 0.289 250 W C 1.028 177.557 176.519 0.017 0.000 1.215 250 W CA 2.143 59.487 57.345 -0.001 0.000 1.236 250 W CB 0.260 29.786 29.460 0.110 0.000 1.130 250 W HN 0.471 nan 8.180 nan 0.000 0.541 251 D N 0.494 120.964 120.400 0.116 0.000 2.133 251 D HA -0.270 4.370 4.640 0.000 0.000 0.195 251 D C 2.065 178.323 176.300 -0.070 0.000 0.997 251 D CA 1.697 55.706 54.000 0.016 0.000 0.840 251 D CB -1.167 39.665 40.800 0.053 0.000 0.947 251 D HN 0.270 nan 8.370 nan 0.000 0.452 252 L N 0.021 121.207 121.223 -0.061 0.000 2.217 252 L HA -0.064 4.276 4.340 0.000 0.000 0.211 252 L C 2.768 179.548 176.870 -0.149 0.000 1.107 252 L CA 0.672 55.465 54.840 -0.078 0.000 0.783 252 L CB -0.327 41.707 42.059 -0.042 0.000 0.919 252 L HN 0.164 nan 8.230 nan 0.000 0.442 253 C N -0.616 118.532 119.300 -0.253 0.000 2.446 253 C HA -0.131 4.329 4.460 0.000 0.000 0.277 253 C C 2.928 177.649 174.990 -0.449 0.000 1.275 253 C CA 1.222 59.995 59.018 -0.409 0.000 1.727 253 C CB -0.927 26.396 27.740 -0.695 0.000 2.010 253 C HN 0.502 nan 8.230 nan 0.000 0.486 254 T N 1.504 115.760 114.554 -0.496 0.000 2.759 254 T HA -0.135 4.215 4.350 0.000 0.000 0.269 254 T C 2.118 176.712 174.700 -0.177 0.000 1.042 254 T CA 1.707 63.605 62.100 -0.336 0.000 1.140 254 T CB -0.423 68.297 68.868 -0.247 0.000 0.864 254 T HN 0.656 nan 8.240 nan 0.000 0.455 255 A N 1.413 124.151 122.820 -0.136 0.000 1.902 255 A HA -0.116 4.204 4.320 0.000 0.000 0.217 255 A C 2.580 180.133 177.584 -0.051 0.000 1.181 255 A CA 2.022 54.016 52.037 -0.073 0.000 0.623 255 A CB -1.256 17.712 19.000 -0.053 0.000 0.818 255 A HN 0.467 nan 8.150 nan 0.000 0.443 256 T N 0.653 115.166 114.554 -0.069 0.000 2.708 256 T HA -0.108 4.242 4.350 0.000 0.000 0.266 256 T C 1.832 176.552 174.700 0.034 0.000 1.037 256 T CA 1.427 63.526 62.100 -0.002 0.000 1.146 256 T CB -0.452 68.373 68.868 -0.071 0.000 0.865 256 T HN 0.357 nan 8.240 nan 0.000 0.435 257 L N 0.435 121.599 121.223 -0.097 0.000 2.013 257 L HA -0.206 4.134 4.340 0.000 0.000 0.212 257 L C 2.947 179.812 176.870 -0.008 0.000 1.073 257 L CA 1.638 56.425 54.840 -0.089 0.000 0.753 257 L CB -0.532 41.436 42.059 -0.151 0.000 0.890 257 L HN 0.199 nan 8.230 nan 0.000 0.432 258 R N 0.417 120.904 120.500 -0.021 0.000 2.094 258 R HA -0.225 4.115 4.340 0.000 0.000 0.239 258 R C 2.152 178.460 176.300 0.013 0.000 1.137 258 R CA 2.136 58.232 56.100 -0.007 0.000 0.943 258 R CB -0.198 30.091 30.300 -0.019 0.000 0.850 258 R HN 0.588 nan 8.270 nan 0.000 0.433 259 E N -1.383 118.835 120.200 0.031 0.000 2.482 259 E HA -0.151 4.199 4.350 0.000 0.000 0.196 259 E C 0.629 177.207 176.600 -0.038 0.000 1.047 259 E CA 0.938 57.337 56.400 -0.001 0.000 0.869 259 E CB -0.040 29.651 29.700 -0.016 0.000 0.836 259 E HN 0.517 nan 8.360 nan 0.000 0.520 260 H N 1.003 120.040 119.070 -0.056 0.000 2.526 260 H HA 0.103 4.659 4.556 0.000 0.000 0.274 260 H C -0.239 175.054 175.328 -0.059 0.000 0.999 260 H CA 0.918 56.932 56.048 -0.058 0.000 1.157 260 H CB 0.255 29.980 29.762 -0.060 0.000 1.407 260 H HN 0.117 nan 8.280 nan 0.000 0.568 261 T N -0.463 114.107 114.554 0.027 0.000 3.626 261 T HA -0.214 4.136 4.350 0.000 0.000 0.393 261 T C 0.338 175.041 174.700 0.006 0.000 0.765 261 T CA 0.376 62.477 62.100 0.000 0.000 2.006 261 T CB -2.113 66.741 68.868 -0.024 0.000 1.739 261 T HN 0.251 nan 8.240 nan 0.000 0.720 262 V N 2.064 121.987 119.914 0.014 0.000 2.673 262 V HA 0.331 4.451 4.120 0.000 0.000 0.303 262 V C 1.725 177.819 176.094 -0.000 0.000 1.046 262 V CA 1.426 63.728 62.300 0.003 0.000 1.126 262 V CB 1.339 33.157 31.823 -0.009 0.000 0.934 262 V HN 0.948 nan 8.190 nan 0.000 0.487 263 T N 3.363 117.918 114.554 0.002 0.000 3.023 263 T HA 0.568 4.918 4.350 0.000 0.000 0.249 263 T C 0.372 175.077 174.700 0.007 0.000 1.050 263 T CA 0.452 62.557 62.100 0.007 0.000 1.088 263 T CB 0.330 69.208 68.868 0.016 0.000 0.946 263 T HN 1.419 nan 8.240 nan 0.000 0.480 264 A N 0.407 123.230 122.820 0.005 0.000 2.574 264 A HA 0.738 5.058 4.320 0.000 0.000 0.297 264 A C -1.599 175.981 177.584 -0.007 0.000 1.062 264 A CA -0.957 51.081 52.037 0.002 0.000 0.686 264 A CB 1.185 20.189 19.000 0.006 0.000 1.285 264 A HN 0.370 nan 8.150 nan 0.000 0.403 265 I N 1.139 121.702 120.570 -0.012 0.000 2.474 265 I HA 0.570 4.740 4.170 0.000 0.000 0.294 265 I C -0.748 175.337 176.117 -0.053 0.000 1.005 265 I CA -0.926 60.361 61.300 -0.022 0.000 1.113 265 I CB 2.210 40.209 38.000 -0.002 0.000 1.289 265 I HN 0.321 nan 8.210 nan 0.000 0.436 266 V N 5.155 125.004 119.914 -0.108 0.000 2.444 266 V HA 0.373 4.493 4.120 0.000 0.000 0.294 266 V C -0.323 175.574 176.094 -0.328 0.000 1.022 266 V CA -0.627 61.537 62.300 -0.228 0.000 0.850 266 V CB 1.724 33.359 31.823 -0.312 0.000 0.992 266 V HN 0.711 nan 8.190 nan 0.000 0.426 267 E N 3.787 123.827 120.200 -0.266 0.000 2.151 267 E HA 0.534 4.885 4.350 0.000 0.000 0.275 267 E C -1.266 175.188 176.600 -0.244 0.000 0.936 267 E CA -0.524 55.759 56.400 -0.196 0.000 0.777 267 E CB 1.195 30.869 29.700 -0.044 0.000 1.108 267 E HN 0.512 nan 8.360 nan 0.000 0.401 268 F N 4.336 124.298 119.950 0.019 0.000 2.370 268 F HA 0.319 4.846 4.527 0.000 0.000 0.319 268 F C -1.559 174.227 175.800 -0.024 0.000 1.129 268 F CA -1.879 56.109 58.000 -0.020 0.000 1.109 268 F CB 0.528 39.484 39.000 -0.073 0.000 1.262 268 F HN 0.370 nan 8.300 nan 0.000 0.534 269 P HA 0.031 nan 4.420 nan 0.000 0.267 269 P C -2.666 174.666 177.300 0.053 0.000 1.200 269 P CA -1.268 61.905 63.100 0.121 0.000 0.772 269 P CB -0.201 31.577 31.700 0.131 0.000 0.855 270 P HA 0.203 nan 4.420 nan 0.000 0.277 270 P C -0.267 177.067 177.300 0.057 0.000 1.354 270 P CA 0.064 63.211 63.100 0.078 0.000 0.891 270 P CB 0.052 31.783 31.700 0.052 0.000 1.058 271 A N 3.089 125.958 122.820 0.082 0.000 2.287 271 A HA 0.730 5.050 4.320 0.000 0.000 0.273 271 A C 1.297 178.898 177.584 0.029 0.000 1.091 271 A CA 0.519 52.587 52.037 0.050 0.000 0.817 271 A CB -0.047 18.992 19.000 0.064 0.000 1.069 271 A HN 0.643 nan 8.150 nan 0.000 0.492 272 G N -1.065 107.739 108.800 0.007 0.000 4.025 272 G HA2 -0.177 3.783 3.960 0.000 0.000 0.195 272 G HA3 -0.177 3.783 3.960 0.000 0.000 0.195 272 G C 1.203 176.093 174.900 -0.018 0.000 1.546 272 G CA 1.000 46.100 45.100 0.001 0.000 1.007 272 G HN 1.345 nan 8.290 nan 0.000 0.388 273 T N 1.653 116.178 114.554 -0.048 0.000 2.674 273 T HA 0.038 4.388 4.350 0.000 0.000 0.265 273 T C 2.459 177.114 174.700 -0.075 0.000 1.039 273 T CA 1.584 63.635 62.100 -0.081 0.000 1.150 273 T CB -0.445 68.335 68.868 -0.147 0.000 0.864 273 T HN 0.290 nan 8.240 nan 0.000 0.427 274 L N 1.855 123.025 121.223 -0.087 0.000 2.141 274 L HA -0.039 4.301 4.340 0.000 0.000 0.209 274 L C 3.086 180.009 176.870 0.088 0.000 1.094 274 L CA 1.415 56.247 54.840 -0.013 0.000 0.763 274 L CB -0.868 41.179 42.059 -0.020 0.000 0.908 274 L HN 0.460 nan 8.230 nan 0.000 0.437 275 S N -0.320 115.407 115.700 0.045 0.000 2.414 275 S HA -0.038 4.432 4.470 0.000 0.000 0.227 275 S C 2.075 176.700 174.600 0.042 0.000 1.022 275 S CA 0.646 58.875 58.200 0.048 0.000 0.958 275 S CB -0.703 62.511 63.200 0.024 0.000 0.797 275 S HN 0.402 nan 8.310 nan 0.000 0.493 276 G N 1.916 110.733 108.800 0.029 0.000 2.432 276 G HA2 -0.030 3.930 3.960 0.000 0.000 0.219 276 G HA3 -0.030 3.930 3.960 0.000 0.000 0.219 276 G C 1.337 176.262 174.900 0.042 0.000 1.135 276 G CA 0.801 45.917 45.100 0.026 0.000 0.767 276 G HN 0.555 nan 8.290 nan 0.000 0.550 277 I N 1.040 121.648 120.570 0.065 0.000 2.286 277 I HA -0.051 4.119 4.170 0.000 0.000 0.245 277 I C 3.203 179.386 176.117 0.110 0.000 1.104 277 I CA 0.833 62.195 61.300 0.103 0.000 1.397 277 I CB -0.093 38.010 38.000 0.171 0.000 1.072 277 I HN 0.217 nan 8.210 nan 0.000 0.417 278 A N 0.664 123.554 122.820 0.116 0.000 1.969 278 A HA -0.196 4.125 4.320 0.000 0.000 0.218 278 A C 2.272 179.885 177.584 0.047 0.000 1.169 278 A CA 1.426 53.513 52.037 0.083 0.000 0.635 278 A CB -0.395 18.655 19.000 0.083 0.000 0.810 278 A HN 0.298 nan 8.150 nan 0.000 0.445 279 K N -0.626 119.799 120.400 0.042 0.000 2.147 279 K HA -0.105 4.215 4.320 0.000 0.000 0.205 279 K C 2.277 178.893 176.600 0.027 0.000 1.049 279 K CA 1.331 57.636 56.287 0.029 0.000 0.936 279 K CB -0.129 32.385 32.500 0.025 0.000 0.722 279 K HN 0.430 nan 8.250 nan 0.000 0.446 280 R N 0.489 121.009 120.500 0.034 0.000 2.066 280 R HA -0.019 4.321 4.340 0.000 0.000 0.224 280 R C 1.961 178.278 176.300 0.028 0.000 1.122 280 R CA 0.886 57.004 56.100 0.030 0.000 0.974 280 R CB 0.065 30.386 30.300 0.035 0.000 0.871 280 R HN 0.188 nan 8.270 nan 0.000 0.435 281 E N 0.324 120.545 120.200 0.035 0.000 2.318 281 E HA 0.046 4.396 4.350 0.000 0.000 0.193 281 E C 0.316 176.922 176.600 0.010 0.000 0.998 281 E CA 0.537 56.951 56.400 0.024 0.000 0.859 281 E CB 0.499 30.218 29.700 0.032 0.000 0.812 281 E HN 0.237 nan 8.360 nan 0.000 0.492 282 L N 2.226 123.456 121.223 0.011 0.000 2.637 282 L HA 0.300 4.641 4.340 0.000 0.000 0.241 282 L C -0.107 176.767 176.870 0.007 0.000 1.398 282 L CA -0.402 54.440 54.840 0.003 0.000 0.895 282 L CB 0.769 42.825 42.059 -0.004 0.000 1.183 282 L HN -0.214 nan 8.230 nan 0.000 0.497 283 R N 0.732 121.237 120.500 0.008 0.000 2.623 283 R HA 0.296 4.636 4.340 0.000 0.000 0.271 283 R C 1.221 177.525 176.300 0.006 0.000 1.043 283 R CA 0.814 56.919 56.100 0.008 0.000 1.083 283 R CB 0.497 30.802 30.300 0.008 0.000 0.974 283 R HN 0.703 nan 8.270 nan 0.000 0.436 284 G N 0.956 109.760 108.800 0.007 0.000 2.241 284 G HA2 -0.272 3.688 3.960 0.000 0.000 0.244 284 G HA3 -0.272 3.688 3.960 0.000 0.000 0.244 284 G C 0.045 174.949 174.900 0.006 0.000 0.998 284 G CA -0.020 45.084 45.100 0.006 0.000 0.621 284 G HN 0.438 nan 8.290 nan 0.000 0.519 285 V N 3.951 123.869 119.914 0.006 0.000 2.406 285 V HA 0.476 4.596 4.120 0.000 0.000 0.272 285 V C -1.210 174.888 176.094 0.007 0.000 1.043 285 V CA -1.386 60.917 62.300 0.006 0.000 0.915 285 V CB 1.287 33.112 31.823 0.003 0.000 0.988 285 V HN 0.290 nan 8.190 nan 0.000 0.466 286 P HA 0.369 nan 4.420 nan 0.000 0.268 286 P C -0.656 176.647 177.300 0.005 0.000 1.205 286 P CA 0.031 63.135 63.100 0.007 0.000 0.771 286 P CB 1.158 32.863 31.700 0.008 0.000 0.858 287 A N 2.902 125.725 122.820 0.005 0.000 2.435 287 A HA 0.721 5.041 4.320 0.000 0.000 0.304 287 A C -0.530 177.051 177.584 -0.003 0.000 1.064 287 A CA -0.764 51.274 52.037 0.000 0.000 0.727 287 A CB 1.539 20.545 19.000 0.011 0.000 1.284 287 A HN 0.474 nan 8.150 nan 0.000 0.415 288 R N 1.415 121.904 120.500 -0.019 0.000 2.435 288 R HA 0.613 4.953 4.340 0.000 0.000 0.308 288 R C -0.564 175.723 176.300 -0.022 0.000 0.975 288 R CA 0.118 56.209 56.100 -0.015 0.000 0.867 288 R CB 1.245 31.535 30.300 -0.016 0.000 1.171 288 R HN 1.039 nan 8.270 nan 0.000 0.470 289 A N 4.650 127.474 122.820 0.006 0.000 2.437 289 A HA 0.299 4.619 4.320 0.000 0.000 0.303 289 A C -0.356 177.263 177.584 0.058 0.000 1.324 289 A CA -0.479 51.571 52.037 0.021 0.000 0.983 289 A CB 0.220 19.238 19.000 0.029 0.000 1.142 289 A HN 0.532 nan 8.150 nan 0.000 0.541 290 V N 4.231 124.188 119.914 0.072 0.000 2.415 290 V HA 0.082 4.202 4.120 0.000 0.000 0.267 290 V C 0.962 177.236 176.094 0.300 0.000 1.042 290 V CA 0.686 63.097 62.300 0.186 0.000 1.000 290 V CB 0.574 32.524 31.823 0.212 0.000 1.015 290 V HN 1.021 nan 8.190 nan 0.000 0.478 291 K N 2.312 122.876 120.400 0.274 0.000 2.435 291 K HA 0.211 4.531 4.320 0.000 0.000 0.199 291 K C 0.406 177.113 176.600 0.180 0.000 1.153 291 K CA 0.266 56.711 56.287 0.264 0.000 0.974 291 K CB 0.931 33.509 32.500 0.131 0.000 0.997 291 K HN 0.771 nan 8.250 nan 0.000 0.547 292 S N -1.080 114.649 115.700 0.048 0.000 2.579 292 S HA 0.344 4.814 4.470 0.000 0.000 0.272 292 S C -2.649 171.768 174.600 -0.305 0.000 1.141 292 S CA -1.357 56.625 58.200 -0.363 0.000 0.843 292 S CB 1.851 64.903 63.200 -0.247 0.000 1.122 292 S HN -0.291 nan 8.310 nan 0.000 0.468 293 P HA -0.181 nan 4.420 nan 0.000 0.218 293 P C 1.607 178.906 177.300 -0.003 0.000 1.152 293 P CA 2.473 65.490 63.100 -0.138 0.000 0.857 293 P CB -0.205 31.389 31.700 -0.178 0.000 0.787 294 A N -0.199 122.588 122.820 -0.055 0.000 1.940 294 A HA -0.237 4.083 4.320 0.000 0.000 0.219 294 A C 1.968 179.568 177.584 0.026 0.000 1.176 294 A CA 1.953 53.983 52.037 -0.011 0.000 0.631 294 A CB -1.372 17.609 19.000 -0.032 0.000 0.814 294 A HN 0.142 nan 8.150 nan 0.000 0.446 295 D N 0.079 120.504 120.400 0.042 0.000 2.271 295 D HA -0.145 4.495 4.640 0.000 0.000 0.207 295 D C 1.731 178.085 176.300 0.090 0.000 0.983 295 D CA 0.900 54.942 54.000 0.070 0.000 0.878 295 D CB -0.248 40.611 40.800 0.099 0.000 0.920 295 D HN 0.494 nan 8.370 nan 0.000 0.479 296 L N 0.746 122.042 121.223 0.123 0.000 2.275 296 L HA -0.149 4.191 4.340 0.000 0.000 0.215 296 L C 1.892 178.813 176.870 0.086 0.000 1.119 296 L CA 0.607 55.525 54.840 0.131 0.000 0.790 296 L CB -0.196 41.972 42.059 0.182 0.000 0.919 296 L HN -0.122 nan 8.230 nan 0.000 0.443 297 D N 0.478 120.916 120.400 0.063 0.000 2.108 297 D HA -0.266 4.374 4.640 0.000 0.000 0.190 297 D C 1.863 178.187 176.300 0.040 0.000 0.995 297 D CA 1.338 55.366 54.000 0.046 0.000 0.834 297 D CB -0.143 40.675 40.800 0.031 0.000 0.967 297 D HN 0.268 nan 8.370 nan 0.000 0.446 298 E N -0.139 120.082 120.200 0.035 0.000 2.501 298 E HA -0.104 4.246 4.350 0.000 0.000 0.203 298 E C 1.790 178.409 176.600 0.030 0.000 1.072 298 E CA 0.050 56.467 56.400 0.028 0.000 0.885 298 E CB -0.108 29.606 29.700 0.024 0.000 0.813 298 E HN 0.285 nan 8.360 nan 0.000 0.556 299 L N -0.707 120.540 121.223 0.039 0.000 2.395 299 L HA 0.003 4.343 4.340 0.000 0.000 0.218 299 L C 2.364 179.257 176.870 0.039 0.000 1.130 299 L CA 0.434 55.298 54.840 0.040 0.000 0.826 299 L CB -0.236 41.854 42.059 0.052 0.000 0.941 299 L HN 0.161 nan 8.230 nan 0.000 0.451 300 A N 0.450 123.292 122.820 0.038 0.000 2.019 300 A HA -0.157 4.163 4.320 0.000 0.000 0.219 300 A C 1.679 179.278 177.584 0.025 0.000 1.164 300 A CA 1.405 53.462 52.037 0.032 0.000 0.644 300 A CB -0.389 18.629 19.000 0.030 0.000 0.805 300 A HN 0.416 nan 8.150 nan 0.000 0.449 301 N N -0.036 118.678 118.700 0.023 0.000 2.449 301 N HA 0.181 4.921 4.740 0.000 0.000 0.191 301 N C 0.335 175.857 175.510 0.019 0.000 1.161 301 N CA 0.094 53.155 53.050 0.019 0.000 0.863 301 N CB -0.282 38.215 38.487 0.017 0.000 0.980 301 N HN 0.482 nan 8.380 nan 0.000 0.458 302 L N 0.000 121.237 121.223 0.023 0.000 2.949 302 L HA 0.000 4.340 4.340 0.000 0.000 0.249 302 L CA 0.000 54.854 54.840 0.024 0.000 0.813 302 L CB 0.000 42.076 42.059 0.028 0.000 0.961 302 L HN 0.000 nan 8.230 nan 0.000 0.502