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 1jhm_1_A DATA FIRST_RESID 4 DATA SEQUENCE LHALLRDIPA PDAEAMARTQ QHIDGLLKPP GSLGRLETLA VQLAGMPGLN DATA SEQUENCE GTPQVGEKAV LVMCADHGVW DEGVAVSPKI VTAIQAANMT RGTTGVCVLA DATA SEQUENCE AQAGAKVHVI DVGIDAEPIP GVVNMRVARG CGNIAVGPAM SRLQAEALLL DATA SEQUENCE EVSRYTcDLA QRGVTLFGVG ELGMANTTPA AAMVSVFTGS DAKEVVGIGA DATA SEQUENCE NLPPSRIDNK VDVVRRAIAI NQPNPRDGID VLSKVGGFDL VGMTGVMLGA DATA SEQUENCE ARcGLPVLLD GFLSYSAALA ACQIAPAVRP YLIPSHFSAE KGARIALAHL DATA SEQUENCE SMEPYLHMAM RLGEGSGAAL AMPIVEAACA MFHNMGELAA SNIVLP 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 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.865 176.870 -0.008 0.000 1.165 4 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 4 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 5 H N -0.072 118.995 119.070 -0.005 0.000 2.423 5 H HA 0.440 4.997 4.556 0.001 0.000 0.297 5 H C 1.935 177.260 175.328 -0.006 0.000 1.075 5 H CA 2.696 58.742 56.048 -0.003 0.000 1.342 5 H CB -0.646 29.115 29.762 -0.000 0.000 1.395 5 H HN 0.639 nan 8.280 nan 0.000 0.530 6 A N 0.831 123.646 122.820 -0.007 0.000 1.851 6 A HA 0.028 4.349 4.320 0.001 0.000 0.216 6 A C 2.628 180.204 177.584 -0.013 0.000 1.195 6 A CA 2.030 54.061 52.037 -0.009 0.000 0.622 6 A CB -0.915 18.079 19.000 -0.010 0.000 0.831 6 A HN 0.797 nan 8.150 nan 0.000 0.444 7 L N 0.241 121.453 121.223 -0.017 0.000 1.978 7 L HA -0.224 4.116 4.340 0.001 0.000 0.218 7 L C 2.282 179.136 176.870 -0.027 0.000 1.075 7 L CA 2.341 57.166 54.840 -0.026 0.000 0.767 7 L CB -0.821 41.221 42.059 -0.028 0.000 0.890 7 L HN 0.429 nan 8.230 nan 0.000 0.434 8 L N -0.770 120.441 121.223 -0.020 0.000 2.081 8 L HA -0.232 4.109 4.340 0.001 0.000 0.212 8 L C 2.885 179.749 176.870 -0.009 0.000 1.080 8 L CA 1.692 56.523 54.840 -0.015 0.000 0.754 8 L CB -0.906 41.148 42.059 -0.009 0.000 0.893 8 L HN 0.434 nan 8.230 nan 0.000 0.433 9 R N 0.659 121.154 120.500 -0.007 0.000 2.083 9 R HA -0.173 4.167 4.340 0.001 0.000 0.237 9 R C 1.398 177.697 176.300 -0.002 0.000 1.137 9 R CA 1.950 58.049 56.100 -0.003 0.000 0.951 9 R CB -0.197 30.101 30.300 -0.003 0.000 0.851 9 R HN 0.424 nan 8.270 nan 0.000 0.434 10 D N 0.403 120.797 120.400 -0.010 0.000 2.363 10 D HA 0.005 4.645 4.640 0.001 0.000 0.226 10 D C 0.433 176.723 176.300 -0.016 0.000 1.020 10 D CA 0.320 54.313 54.000 -0.012 0.000 0.892 10 D CB -0.050 40.740 40.800 -0.017 0.000 0.900 10 D HN 0.268 nan 8.370 nan 0.000 0.531 11 I N 3.483 124.043 120.570 -0.017 0.000 2.664 11 I HA -0.001 4.170 4.170 0.001 0.000 0.284 11 I C -1.839 174.298 176.117 0.032 0.000 1.154 11 I CA -1.262 60.025 61.300 -0.022 0.000 1.402 11 I CB 0.217 38.210 38.000 -0.012 0.000 1.395 11 I HN -0.250 nan 8.210 nan 0.000 0.545 12 P HA 0.223 nan 4.420 nan 0.000 0.275 12 P C -0.559 176.856 177.300 0.192 0.000 1.228 12 P CA -0.441 62.719 63.100 0.100 0.000 0.786 12 P CB 0.910 32.671 31.700 0.101 0.000 0.927 13 A N 4.505 127.397 122.820 0.119 0.000 2.313 13 A HA 0.568 4.889 4.320 0.001 0.000 0.261 13 A C -2.059 175.570 177.584 0.075 0.000 1.090 13 A CA -1.206 50.885 52.037 0.090 0.000 0.807 13 A CB -1.269 17.755 19.000 0.041 0.000 1.055 13 A HN 0.430 nan 8.150 nan 0.000 0.492 14 P HA 0.169 nan 4.420 nan 0.000 0.272 14 P C -0.970 176.321 177.300 -0.015 0.000 1.230 14 P CA -0.222 62.845 63.100 -0.056 0.000 0.788 14 P CB 0.421 32.032 31.700 -0.149 0.000 0.949 15 D N 0.820 121.214 120.400 -0.010 0.000 2.441 15 D HA 0.257 4.897 4.640 0.001 0.000 0.221 15 D C 1.058 177.352 176.300 -0.009 0.000 1.156 15 D CA -0.418 53.581 54.000 -0.001 0.000 0.896 15 D CB 0.531 41.337 40.800 0.009 0.000 1.028 15 D HN 0.262 nan 8.370 nan 0.000 0.509 16 A N 4.284 127.099 122.820 -0.007 0.000 2.019 16 A HA -0.162 4.158 4.320 0.001 0.000 0.219 16 A C 1.891 179.477 177.584 0.002 0.000 1.164 16 A CA 0.928 52.962 52.037 -0.006 0.000 0.644 16 A CB -0.280 18.717 19.000 -0.004 0.000 0.805 16 A HN 0.615 nan 8.150 nan 0.000 0.449 17 E N 0.451 120.654 120.200 0.006 0.000 2.072 17 E HA -0.121 4.229 4.350 0.001 0.000 0.191 17 E C 2.207 178.816 176.600 0.015 0.000 0.985 17 E CA 1.193 57.600 56.400 0.012 0.000 0.801 17 E CB -0.307 29.401 29.700 0.012 0.000 0.750 17 E HN 0.467 nan 8.360 nan 0.000 0.452 18 A N 1.084 123.910 122.820 0.009 0.000 1.902 18 A HA -0.174 4.146 4.320 0.001 0.000 0.217 18 A C 2.351 179.940 177.584 0.008 0.000 1.181 18 A CA 1.930 53.970 52.037 0.006 0.000 0.623 18 A CB -0.573 18.422 19.000 -0.009 0.000 0.818 18 A HN 0.301 nan 8.150 nan 0.000 0.443 19 M N -0.508 119.093 119.600 0.001 0.000 2.159 19 M HA -0.109 4.371 4.480 0.001 0.000 0.263 19 M C 2.453 178.771 176.300 0.030 0.000 1.063 19 M CA 1.351 56.654 55.300 0.005 0.000 1.110 19 M CB -0.399 32.195 32.600 -0.010 0.000 1.374 19 M HN 0.462 nan 8.290 nan 0.000 0.411 20 A N 0.522 123.359 122.820 0.029 0.000 1.898 20 A HA -0.103 4.218 4.320 0.001 0.000 0.216 20 A C 2.200 179.819 177.584 0.059 0.000 1.181 20 A CA 1.333 53.392 52.037 0.037 0.000 0.620 20 A CB -0.500 18.516 19.000 0.026 0.000 0.819 20 A HN 0.405 nan 8.150 nan 0.000 0.442 21 R N -1.132 119.407 120.500 0.065 0.000 2.092 21 R HA -0.063 4.278 4.340 0.001 0.000 0.231 21 R C 2.213 178.613 176.300 0.166 0.000 1.119 21 R CA 1.635 57.791 56.100 0.093 0.000 0.970 21 R CB -0.537 29.808 30.300 0.076 0.000 0.864 21 R HN 0.490 nan 8.270 nan 0.000 0.440 22 T N 0.676 115.336 114.554 0.177 0.000 2.737 22 T HA -0.192 4.158 4.350 0.001 0.000 0.265 22 T C 1.679 176.565 174.700 0.310 0.000 1.038 22 T CA 1.485 63.788 62.100 0.338 0.000 1.144 22 T CB -0.123 68.831 68.868 0.143 0.000 0.866 22 T HN 0.177 nan 8.240 nan 0.000 0.434 23 Q N 1.342 121.239 119.800 0.162 0.000 2.030 23 Q HA -0.170 4.171 4.340 0.001 0.000 0.204 23 Q C 2.600 178.654 176.000 0.091 0.000 0.986 23 Q CA 2.905 58.774 55.803 0.109 0.000 0.843 23 Q CB -0.976 27.800 28.738 0.063 0.000 0.904 23 Q HN 0.615 nan 8.270 nan 0.000 0.420 24 Q N 0.386 120.238 119.800 0.087 0.000 2.077 24 Q HA -0.282 4.059 4.340 0.001 0.000 0.206 24 Q C 2.111 178.141 176.000 0.050 0.000 0.989 24 Q CA 2.135 57.974 55.803 0.059 0.000 0.853 24 Q CB -1.614 27.159 28.738 0.059 0.000 0.907 24 Q HN 0.832 nan 8.270 nan 0.000 0.418 25 H N -0.352 118.705 119.070 -0.022 0.000 2.319 25 H HA -0.042 4.514 4.556 0.001 0.000 0.299 25 H C 2.199 177.428 175.328 -0.165 0.000 1.092 25 H CA 1.721 57.691 56.048 -0.131 0.000 1.302 25 H CB -0.035 29.580 29.762 -0.244 0.000 1.373 25 H HN 0.524 nan 8.280 nan 0.000 0.497 26 I N 1.075 121.569 120.570 -0.126 0.000 2.361 26 I HA -0.248 3.923 4.170 0.001 0.000 0.251 26 I C 1.945 177.978 176.117 -0.140 0.000 1.133 26 I CA 1.251 62.463 61.300 -0.146 0.000 1.413 26 I CB -0.198 37.830 38.000 0.045 0.000 1.073 26 I HN 0.218 nan 8.210 nan 0.000 0.424 27 D N 0.617 120.965 120.400 -0.085 0.000 2.219 27 D HA -0.095 4.546 4.640 0.001 0.000 0.205 27 D C 2.133 178.373 176.300 -0.100 0.000 0.970 27 D CA 1.322 55.281 54.000 -0.068 0.000 0.851 27 D CB -0.292 40.490 40.800 -0.031 0.000 0.943 27 D HN 0.400 nan 8.370 nan 0.000 0.488 28 G N -0.157 108.551 108.800 -0.154 0.000 2.985 28 G HA2 0.048 4.008 3.960 0.001 0.000 0.209 28 G HA3 0.048 4.008 3.960 0.001 0.000 0.209 28 G C 0.635 175.418 174.900 -0.196 0.000 1.165 28 G CA -0.203 44.803 45.100 -0.157 0.000 0.776 28 G HN 0.048 nan 8.290 nan 0.000 0.541 29 L N 0.356 121.433 121.223 -0.243 0.000 2.476 29 L HA 0.235 4.576 4.340 0.001 0.000 0.264 29 L C 1.145 177.939 176.870 -0.127 0.000 1.224 29 L CA -0.537 54.171 54.840 -0.220 0.000 0.821 29 L CB 0.627 42.546 42.059 -0.234 0.000 1.101 29 L HN -0.007 nan 8.230 nan 0.000 0.488 30 L N 3.365 124.528 121.223 -0.100 0.000 2.752 30 L HA -0.005 4.335 4.340 0.001 0.000 0.251 30 L C 0.316 177.155 176.870 -0.052 0.000 1.436 30 L CA 0.375 55.176 54.840 -0.065 0.000 1.181 30 L CB -1.242 40.786 42.059 -0.052 0.000 1.414 30 L HN 0.668 nan 8.230 nan 0.000 0.448 31 K N 0.808 121.177 120.400 -0.052 0.000 2.685 31 K HA 0.515 4.835 4.320 0.001 0.000 0.290 31 K C -3.152 173.426 176.600 -0.036 0.000 1.018 31 K CA -1.709 54.555 56.287 -0.038 0.000 0.860 31 K CB 0.930 33.408 32.500 -0.037 0.000 1.498 31 K HN -0.292 nan 8.250 nan 0.000 0.390 32 P HA 0.236 nan 4.420 nan 0.000 0.271 32 P C -2.557 174.730 177.300 -0.022 0.000 1.216 32 P CA -1.233 61.854 63.100 -0.022 0.000 0.771 32 P CB -0.228 31.463 31.700 -0.015 0.000 0.864 33 P HA 0.027 nan 4.420 nan 0.000 0.264 33 P C 1.126 178.419 177.300 -0.011 0.000 1.193 33 P CA 1.187 64.275 63.100 -0.020 0.000 0.763 33 P CB 0.030 31.719 31.700 -0.018 0.000 0.810 34 G N 2.743 111.538 108.800 -0.008 0.000 2.184 34 G HA2 -0.339 3.622 3.960 0.001 0.000 0.264 34 G HA3 -0.339 3.622 3.960 0.001 0.000 0.264 34 G C 1.273 176.173 174.900 0.001 0.000 0.975 34 G CA 0.683 45.783 45.100 0.000 0.000 0.642 34 G HN 0.579 nan 8.290 nan 0.000 0.536 35 S N -0.800 114.897 115.700 -0.005 0.000 2.419 35 S HA 0.110 4.581 4.470 0.001 0.000 0.233 35 S C 1.817 176.417 174.600 -0.001 0.000 1.016 35 S CA 1.451 59.648 58.200 -0.004 0.000 0.974 35 S CB -0.052 63.143 63.200 -0.009 0.000 0.786 35 S HN 0.420 nan 8.310 nan 0.000 0.492 36 L N 1.879 123.102 121.223 -0.000 0.000 2.611 36 L HA 0.379 4.720 4.340 0.001 0.000 0.229 36 L C 1.819 178.695 176.870 0.011 0.000 1.137 36 L CA 0.336 55.178 54.840 0.002 0.000 0.901 36 L CB -1.202 40.857 42.059 -0.001 0.000 1.098 36 L HN 0.510 nan 8.230 nan 0.000 0.456 37 G N 0.591 109.401 108.800 0.017 0.000 2.702 37 G HA2 -0.514 3.447 3.960 0.001 0.000 0.342 37 G HA3 -0.514 3.447 3.960 0.001 0.000 0.342 37 G C 1.501 176.427 174.900 0.043 0.000 1.258 37 G CA 0.952 46.069 45.100 0.029 0.000 0.990 37 G HN 0.312 nan 8.290 nan 0.000 0.548 38 R N -0.502 120.037 120.500 0.066 0.000 2.200 38 R HA 0.089 4.430 4.340 0.001 0.000 0.234 38 R C 2.690 179.021 176.300 0.050 0.000 1.127 38 R CA 1.450 57.616 56.100 0.109 0.000 0.989 38 R CB -0.461 29.970 30.300 0.218 0.000 0.869 38 R HN 0.372 nan 8.270 nan 0.000 0.459 39 L N 0.940 122.165 121.223 0.002 0.000 2.093 39 L HA -0.142 4.199 4.340 0.001 0.000 0.208 39 L C 1.575 178.451 176.870 0.009 0.000 1.085 39 L CA 1.785 56.607 54.840 -0.030 0.000 0.755 39 L CB -0.305 41.740 42.059 -0.023 0.000 0.904 39 L HN 0.223 nan 8.230 nan 0.000 0.435 40 E N -1.725 118.492 120.200 0.028 0.000 2.028 40 E HA -0.166 4.185 4.350 0.001 0.000 0.190 40 E C 1.953 178.581 176.600 0.048 0.000 0.984 40 E CA 1.614 58.041 56.400 0.045 0.000 0.800 40 E CB -0.443 29.280 29.700 0.038 0.000 0.758 40 E HN 0.397 nan 8.360 nan 0.000 0.448 41 T N 2.360 116.943 114.554 0.048 0.000 2.665 41 T HA -0.194 4.157 4.350 0.001 0.000 0.268 41 T C 1.879 176.610 174.700 0.051 0.000 1.035 41 T CA 1.250 63.380 62.100 0.051 0.000 1.151 41 T CB -0.389 68.521 68.868 0.071 0.000 0.862 41 T HN 0.011 nan 8.240 nan 0.000 0.438 42 L N 1.670 122.931 121.223 0.062 0.000 1.971 42 L HA -0.093 4.248 4.340 0.001 0.000 0.215 42 L C 2.680 179.557 176.870 0.011 0.000 1.072 42 L CA 2.281 57.154 54.840 0.054 0.000 0.758 42 L CB -1.364 40.698 42.059 0.004 0.000 0.889 42 L HN 0.263 nan 8.230 nan 0.000 0.433 43 A N -1.280 121.539 122.820 -0.000 0.000 1.917 43 A HA -0.208 4.113 4.320 0.001 0.000 0.219 43 A C 2.293 179.836 177.584 -0.069 0.000 1.182 43 A CA 2.305 54.318 52.037 -0.039 0.000 0.633 43 A CB -1.220 17.791 19.000 0.019 0.000 0.819 43 A HN 0.373 nan 8.150 nan 0.000 0.448 44 V N -0.127 119.780 119.914 -0.013 0.000 2.515 44 V HA -0.270 3.850 4.120 0.001 0.000 0.250 44 V C 2.663 178.733 176.094 -0.040 0.000 1.058 44 V CA 2.151 64.441 62.300 -0.017 0.000 1.064 44 V CB -0.690 31.144 31.823 0.018 0.000 0.675 44 V HN 0.787 nan 8.190 nan 0.000 0.461 45 Q N -0.153 119.629 119.800 -0.028 0.000 2.046 45 Q HA -0.181 4.159 4.340 0.001 0.000 0.200 45 Q C 2.287 178.253 176.000 -0.057 0.000 0.975 45 Q CA 1.729 57.507 55.803 -0.041 0.000 0.836 45 Q CB -0.123 28.607 28.738 -0.014 0.000 0.896 45 Q HN 0.598 nan 8.270 nan 0.000 0.428 46 L N 0.393 121.587 121.223 -0.049 0.000 2.042 46 L HA -0.177 4.164 4.340 0.001 0.000 0.210 46 L C 2.607 179.432 176.870 -0.075 0.000 1.076 46 L CA 1.049 55.859 54.840 -0.049 0.000 0.749 46 L CB -0.678 41.345 42.059 -0.060 0.000 0.893 46 L HN 0.291 nan 8.230 nan 0.000 0.432 47 A N 0.223 122.969 122.820 -0.124 0.000 2.024 47 A HA -0.142 4.178 4.320 0.001 0.000 0.220 47 A C 2.256 179.797 177.584 -0.072 0.000 1.164 47 A CA 1.727 53.682 52.037 -0.137 0.000 0.643 47 A CB -0.990 17.899 19.000 -0.185 0.000 0.806 47 A HN 0.482 nan 8.150 nan 0.000 0.451 48 G N -1.291 107.470 108.800 -0.064 0.000 2.880 48 G HA2 0.262 4.222 3.960 0.001 0.000 0.209 48 G HA3 0.262 4.222 3.960 0.001 0.000 0.209 48 G C 0.650 175.528 174.900 -0.035 0.000 1.157 48 G CA -0.240 44.827 45.100 -0.054 0.000 0.779 48 G HN 0.481 nan 8.290 nan 0.000 0.539 49 M N 1.496 121.092 119.600 -0.006 0.000 2.220 49 M HA 0.187 4.668 4.480 0.001 0.000 0.343 49 M C -1.646 174.730 176.300 0.126 0.000 1.470 49 M CA -1.593 53.777 55.300 0.117 0.000 1.161 49 M CB 1.448 34.154 32.600 0.176 0.000 1.737 49 M HN -0.151 nan 8.290 nan 0.000 0.464 50 P HA -0.175 nan 4.420 nan 0.000 0.216 50 P C 1.415 178.756 177.300 0.069 0.000 1.154 50 P CA 1.574 64.732 63.100 0.098 0.000 0.865 50 P CB -0.071 31.689 31.700 0.100 0.000 0.789 51 G N -1.231 107.618 108.800 0.081 0.000 2.586 51 G HA2 -0.155 3.806 3.960 0.001 0.000 0.215 51 G HA3 -0.155 3.806 3.960 0.001 0.000 0.215 51 G C 1.073 175.996 174.900 0.038 0.000 1.128 51 G CA 0.210 45.340 45.100 0.051 0.000 0.774 51 G HN 0.180 nan 8.290 nan 0.000 0.543 52 L N 0.143 121.390 121.223 0.040 0.000 2.607 52 L HA 0.272 4.612 4.340 0.001 0.000 0.228 52 L C 0.530 177.402 176.870 0.002 0.000 1.123 52 L CA -0.298 54.550 54.840 0.014 0.000 0.890 52 L CB -0.722 41.341 42.059 0.007 0.000 1.103 52 L HN 0.199 nan 8.230 nan 0.000 0.468 53 N N 0.068 118.773 118.700 0.009 0.000 2.780 53 N HA -0.177 4.564 4.740 0.001 0.000 0.247 53 N C 1.145 176.654 175.510 -0.001 0.000 1.076 53 N CA 0.923 53.976 53.050 0.004 0.000 0.688 53 N CB -1.850 36.638 38.487 0.001 0.000 0.957 53 N HN 0.411 nan 8.380 nan 0.000 0.551 54 G N -1.840 106.956 108.800 -0.007 0.000 2.180 54 G HA2 -0.308 3.653 3.960 0.001 0.000 0.263 54 G HA3 -0.308 3.653 3.960 0.001 0.000 0.263 54 G C 0.169 175.038 174.900 -0.052 0.000 0.989 54 G CA 1.472 46.561 45.100 -0.017 0.000 0.692 54 G HN 1.103 nan 8.290 nan 0.000 0.526 55 T N -0.420 114.087 114.554 -0.079 0.000 2.853 55 T HA 0.628 4.978 4.350 0.001 0.000 0.311 55 T C -3.143 171.432 174.700 -0.208 0.000 1.307 55 T CA -0.974 61.014 62.100 -0.186 0.000 1.019 55 T CB 2.477 71.335 68.868 -0.016 0.000 1.264 55 T HN -0.050 nan 8.240 nan 0.000 0.497 56 P HA 0.271 nan 4.420 nan 0.000 0.276 56 P C -1.146 176.162 177.300 0.012 0.000 1.264 56 P CA 0.114 63.057 63.100 -0.262 0.000 0.769 56 P CB 0.050 31.486 31.700 -0.441 0.000 0.840 57 Q N 1.502 121.308 119.800 0.010 0.000 2.522 57 Q HA 0.659 4.999 4.340 0.001 0.000 0.285 57 Q C -1.986 174.010 176.000 -0.006 0.000 0.982 57 Q CA -1.184 54.637 55.803 0.030 0.000 0.805 57 Q CB 1.432 30.171 28.738 0.001 0.000 1.457 57 Q HN 0.070 nan 8.270 nan 0.000 0.394 58 V N 1.537 121.441 119.914 -0.016 0.000 2.482 58 V HA 0.561 4.682 4.120 0.001 0.000 0.295 58 V C 0.268 176.334 176.094 -0.047 0.000 1.026 58 V CA 0.158 62.438 62.300 -0.034 0.000 0.856 58 V CB 1.016 32.826 31.823 -0.023 0.000 1.001 58 V HN 0.985 nan 8.190 nan 0.000 0.424 59 G N 3.594 112.355 108.800 -0.065 0.000 3.199 59 G HA2 0.265 4.226 3.960 0.001 0.000 0.184 59 G HA3 0.265 4.226 3.960 0.001 0.000 0.184 59 G C 0.096 174.953 174.900 -0.072 0.000 1.974 59 G CA -0.122 44.939 45.100 -0.065 0.000 0.885 59 G HN 0.560 nan 8.290 nan 0.000 0.575 60 E N 0.417 120.564 120.200 -0.089 0.000 2.345 60 E HA 0.449 4.799 4.350 0.001 0.000 0.259 60 E C -0.757 175.758 176.600 -0.142 0.000 1.117 60 E CA 0.060 56.406 56.400 -0.090 0.000 0.913 60 E CB 1.482 31.138 29.700 -0.073 0.000 1.057 60 E HN 0.208 nan 8.360 nan 0.000 0.432 61 K N -0.017 120.318 120.400 -0.108 0.000 2.427 61 K HA 0.693 5.013 4.320 0.001 0.000 0.252 61 K C -1.230 175.329 176.600 -0.068 0.000 0.931 61 K CA -0.603 55.610 56.287 -0.123 0.000 0.793 61 K CB 2.328 34.793 32.500 -0.058 0.000 1.211 61 K HN 0.522 nan 8.250 nan 0.000 0.426 62 A N 1.595 124.363 122.820 -0.086 0.000 2.515 62 A HA 0.659 4.980 4.320 0.001 0.000 0.298 62 A C -1.343 176.321 177.584 0.133 0.000 1.059 62 A CA -0.726 51.346 52.037 0.058 0.000 0.698 62 A CB 1.427 20.447 19.000 0.033 0.000 1.289 62 A HN 0.357 nan 8.150 nan 0.000 0.404 63 V N 2.985 123.009 119.914 0.183 0.000 2.357 63 V HA 0.361 4.481 4.120 0.001 0.000 0.284 63 V C -0.288 175.933 176.094 0.212 0.000 1.018 63 V CA -0.386 62.020 62.300 0.177 0.000 0.841 63 V CB 1.043 32.947 31.823 0.135 0.000 0.991 63 V HN 0.714 nan 8.190 nan 0.000 0.437 64 L N 5.362 126.703 121.223 0.196 0.000 2.281 64 L HA 0.509 4.849 4.340 0.001 0.000 0.285 64 L C -0.404 176.543 176.870 0.129 0.000 1.074 64 L CA -0.424 54.527 54.840 0.184 0.000 0.817 64 L CB 1.402 43.549 42.059 0.147 0.000 1.168 64 L HN 0.373 nan 8.230 nan 0.000 0.434 65 V N 4.903 124.889 119.914 0.119 0.000 2.357 65 V HA 0.338 4.459 4.120 0.001 0.000 0.284 65 V C 0.378 176.504 176.094 0.054 0.000 1.018 65 V CA -0.557 61.792 62.300 0.081 0.000 0.841 65 V CB 1.558 33.427 31.823 0.076 0.000 0.991 65 V HN 0.630 nan 8.190 nan 0.000 0.437 66 M N 4.468 124.096 119.600 0.047 0.000 2.084 66 M HA 0.413 4.893 4.480 0.001 0.000 0.351 66 M C -0.546 175.783 176.300 0.049 0.000 1.240 66 M CA -0.078 55.242 55.300 0.033 0.000 1.083 66 M CB 0.469 33.088 32.600 0.032 0.000 1.593 66 M HN 0.500 nan 8.290 nan 0.000 0.463 67 C N 2.992 122.313 119.300 0.035 0.000 2.382 67 C HA 1.017 5.478 4.460 0.001 0.000 0.327 67 C C 0.323 175.343 174.990 0.050 0.000 1.250 67 C CA -0.541 58.505 59.018 0.047 0.000 1.707 67 C CB 0.956 28.712 27.740 0.027 0.000 2.272 67 C HN 1.009 nan 8.230 nan 0.000 0.506 68 A N 2.377 125.241 122.820 0.074 0.000 2.590 68 A HA 0.658 4.979 4.320 0.001 0.000 0.294 68 A C -1.797 175.804 177.584 0.028 0.000 1.046 68 A CA -0.495 51.577 52.037 0.058 0.000 0.684 68 A CB 0.814 19.870 19.000 0.094 0.000 1.279 68 A HN 0.752 nan 8.150 nan 0.000 0.415 69 D N 0.679 121.071 120.400 -0.014 0.000 2.332 69 D HA 0.536 5.177 4.640 0.001 0.000 0.252 69 D C -0.787 175.400 176.300 -0.190 0.000 1.050 69 D CA 0.103 54.115 54.000 0.020 0.000 0.970 69 D CB 0.837 41.642 40.800 0.009 0.000 1.141 69 D HN 0.570 nan 8.370 nan 0.000 0.485 70 H N -0.708 118.380 119.070 0.031 0.000 2.600 70 H HA 0.251 4.808 4.556 0.001 0.000 0.357 70 H C 0.886 176.251 175.328 0.061 0.000 1.106 70 H CA -0.716 55.340 56.048 0.013 0.000 1.193 70 H CB 2.161 31.940 29.762 0.028 0.000 1.594 70 H HN 0.569 nan 8.280 nan 0.000 0.526 71 G N 1.440 110.305 108.800 0.109 0.000 2.448 71 G HA2 -0.210 3.750 3.960 0.001 0.000 0.219 71 G HA3 -0.210 3.750 3.960 0.001 0.000 0.219 71 G C 1.439 176.429 174.900 0.149 0.000 1.127 71 G CA 0.663 45.825 45.100 0.104 0.000 0.766 71 G HN 0.456 nan 8.290 nan 0.000 0.552 72 V N -0.163 119.839 119.914 0.145 0.000 3.026 72 V HA -0.070 4.051 4.120 0.001 0.000 0.265 72 V C 2.063 178.232 176.094 0.125 0.000 1.121 72 V CA 1.523 63.885 62.300 0.102 0.000 1.142 72 V CB -0.409 31.446 31.823 0.053 0.000 0.730 72 V HN 0.641 nan 8.190 nan 0.000 0.503 73 W N 1.075 122.393 121.300 0.030 0.000 2.350 73 W HA -0.189 4.471 4.660 0.001 0.000 0.289 73 W C 1.833 178.359 176.519 0.011 0.000 1.215 73 W CA 1.705 59.061 57.345 0.019 0.000 1.236 73 W CB 0.018 29.500 29.460 0.037 0.000 1.130 73 W HN 0.401 nan 8.180 nan 0.000 0.541 74 D N 0.199 120.761 120.400 0.270 0.000 2.371 74 D HA -0.135 4.505 4.640 0.001 0.000 0.221 74 D C 1.328 177.607 176.300 -0.035 0.000 0.986 74 D CA 0.847 54.936 54.000 0.148 0.000 0.899 74 D CB -0.334 40.578 40.800 0.186 0.000 0.902 74 D HN 0.346 nan 8.370 nan 0.000 0.530 75 E N 0.210 120.363 120.200 -0.078 0.000 2.502 75 E HA 0.100 4.450 4.350 0.001 0.000 0.194 75 E C 1.364 177.862 176.600 -0.170 0.000 1.062 75 E CA 0.113 56.456 56.400 -0.095 0.000 0.867 75 E CB 0.075 29.737 29.700 -0.063 0.000 0.888 75 E HN 0.317 nan 8.360 nan 0.000 0.510 76 G N 1.588 110.205 108.800 -0.306 0.000 2.176 76 G HA2 -0.316 3.644 3.960 0.001 0.000 0.252 76 G HA3 -0.316 3.644 3.960 0.001 0.000 0.252 76 G C 1.010 175.718 174.900 -0.320 0.000 1.024 76 G CA 0.551 45.430 45.100 -0.370 0.000 0.755 76 G HN 0.335 nan 8.290 nan 0.000 0.507 77 V N -3.716 116.005 119.914 -0.321 0.000 3.623 77 V HA 0.710 4.831 4.120 0.001 0.000 0.271 77 V C 1.055 177.012 176.094 -0.228 0.000 1.248 77 V CA 1.136 63.306 62.300 -0.217 0.000 1.156 77 V CB 0.068 31.805 31.823 -0.144 0.000 0.870 77 V HN 1.876 nan 8.190 nan 0.000 0.453 78 A N 0.239 122.829 122.820 -0.383 0.000 2.398 78 A HA 0.695 5.015 4.320 0.001 0.000 0.301 78 A C 0.347 177.804 177.584 -0.212 0.000 1.041 78 A CA 0.177 52.064 52.037 -0.250 0.000 0.711 78 A CB 2.067 21.007 19.000 -0.100 0.000 1.240 78 A HN 0.857 nan 8.150 nan 0.000 0.420 79 V N -0.000 119.888 119.914 -0.043 0.000 3.235 79 V HA 0.107 4.228 4.120 0.001 0.000 0.259 79 V C 0.837 177.015 176.094 0.139 0.000 1.133 79 V CA 1.004 63.315 62.300 0.018 0.000 1.128 79 V CB -0.670 31.154 31.823 0.001 0.000 0.757 79 V HN 0.553 nan 8.190 nan 0.000 0.469 80 S N 2.715 118.532 115.700 0.196 0.000 2.549 80 S HA 0.400 4.870 4.470 0.001 0.000 0.279 80 S C -2.304 172.529 174.600 0.388 0.000 1.321 80 S CA -0.396 57.941 58.200 0.227 0.000 1.054 80 S CB 0.756 64.067 63.200 0.186 0.000 0.899 80 S HN 0.380 nan 8.310 nan 0.000 0.497 81 P HA 0.159 nan 4.420 nan 0.000 0.271 81 P C 0.728 177.954 177.300 -0.122 0.000 1.216 81 P CA -0.338 62.844 63.100 0.137 0.000 0.771 81 P CB 0.518 32.251 31.700 0.056 0.000 0.864 82 K N 2.929 122.960 120.400 -0.615 0.000 2.077 82 K HA -0.206 4.114 4.320 0.001 0.000 0.213 82 K C 1.643 178.045 176.600 -0.330 0.000 1.051 82 K CA 1.940 57.767 56.287 -0.767 0.000 0.929 82 K CB -0.531 31.304 32.500 -1.109 0.000 0.715 82 K HN 0.534 nan 8.250 nan 0.000 0.451 83 I N -1.871 118.560 120.570 -0.230 0.000 2.850 83 I HA -0.156 4.015 4.170 0.001 0.000 0.266 83 I C 1.705 177.778 176.117 -0.073 0.000 1.257 83 I CA 0.631 61.855 61.300 -0.126 0.000 1.465 83 I CB -0.291 37.651 38.000 -0.096 0.000 1.091 83 I HN -0.157 nan 8.210 nan 0.000 0.467 84 V N 1.926 121.805 119.914 -0.058 0.000 2.469 84 V HA -0.268 3.852 4.120 0.001 0.000 0.251 84 V C 2.661 178.749 176.094 -0.009 0.000 1.064 84 V CA 2.654 64.945 62.300 -0.015 0.000 1.066 84 V CB -1.220 30.613 31.823 0.016 0.000 0.667 84 V HN 0.583 nan 8.190 nan 0.000 0.461 85 T N 0.613 115.156 114.554 -0.018 0.000 2.652 85 T HA -0.236 4.115 4.350 0.001 0.000 0.267 85 T C 2.088 176.785 174.700 -0.005 0.000 1.039 85 T CA 1.844 63.945 62.100 0.003 0.000 1.153 85 T CB -0.513 68.362 68.868 0.011 0.000 0.863 85 T HN 0.596 nan 8.240 nan 0.000 0.428 86 A N 0.970 123.776 122.820 -0.023 0.000 1.902 86 A HA -0.021 4.299 4.320 0.001 0.000 0.217 86 A C 2.328 179.903 177.584 -0.015 0.000 1.181 86 A CA 1.271 53.295 52.037 -0.022 0.000 0.623 86 A CB -0.855 18.125 19.000 -0.034 0.000 0.818 86 A HN 0.514 nan 8.150 nan 0.000 0.443 87 I N -0.735 119.825 120.570 -0.016 0.000 2.099 87 I HA -0.318 3.853 4.170 0.001 0.000 0.239 87 I C 2.808 178.924 176.117 -0.001 0.000 1.066 87 I CA 1.556 62.851 61.300 -0.009 0.000 1.324 87 I CB -0.416 37.579 38.000 -0.008 0.000 1.037 87 I HN 0.309 nan 8.210 nan 0.000 0.401 88 Q N 0.499 120.301 119.800 0.004 0.000 2.135 88 Q HA -0.205 4.135 4.340 0.001 0.000 0.204 88 Q C 2.391 178.398 176.000 0.011 0.000 0.981 88 Q CA 1.945 57.755 55.803 0.011 0.000 0.856 88 Q CB -0.489 28.261 28.738 0.020 0.000 0.902 88 Q HN 0.609 nan 8.270 nan 0.000 0.425 89 A N 0.734 123.559 122.820 0.008 0.000 1.908 89 A HA -0.141 4.179 4.320 0.001 0.000 0.218 89 A C 2.303 179.887 177.584 0.002 0.000 1.181 89 A CA 2.060 54.100 52.037 0.007 0.000 0.627 89 A CB -0.680 18.322 19.000 0.003 0.000 0.818 89 A HN 0.389 nan 8.150 nan 0.000 0.445 90 A N 0.071 122.889 122.820 -0.002 0.000 1.898 90 A HA -0.181 4.139 4.320 0.001 0.000 0.216 90 A C 1.905 179.489 177.584 -0.001 0.000 1.181 90 A CA 1.749 53.784 52.037 -0.004 0.000 0.620 90 A CB -0.629 18.367 19.000 -0.007 0.000 0.819 90 A HN 0.530 nan 8.150 nan 0.000 0.442 91 N N -0.095 118.606 118.700 0.002 0.000 2.149 91 N HA -0.136 4.605 4.740 0.001 0.000 0.188 91 N C 1.607 177.120 175.510 0.006 0.000 1.019 91 N CA 1.487 54.539 53.050 0.004 0.000 0.857 91 N CB -0.417 38.074 38.487 0.008 0.000 0.997 91 N HN 0.385 nan 8.380 nan 0.000 0.426 92 M N 0.437 120.042 119.600 0.008 0.000 2.260 92 M HA -0.106 4.374 4.480 0.001 0.000 0.261 92 M C 1.953 178.254 176.300 0.003 0.000 1.066 92 M CA 1.389 56.695 55.300 0.011 0.000 1.082 92 M CB -1.496 31.113 32.600 0.016 0.000 1.388 92 M HN 0.309 nan 8.290 nan 0.000 0.419 93 T N -1.597 112.955 114.554 -0.002 0.000 2.985 93 T HA -0.035 4.315 4.350 0.001 0.000 0.266 93 T C 1.598 176.293 174.700 -0.008 0.000 1.076 93 T CA 0.481 62.575 62.100 -0.009 0.000 1.135 93 T CB -0.134 68.727 68.868 -0.011 0.000 0.890 93 T HN 0.415 nan 8.240 nan 0.000 0.480 94 R N 1.039 121.537 120.500 -0.003 0.000 2.317 94 R HA 0.342 4.682 4.340 0.001 0.000 0.208 94 R C 1.789 178.089 176.300 -0.000 0.000 0.914 94 R CA 0.444 56.543 56.100 -0.002 0.000 1.060 94 R CB -0.338 29.962 30.300 -0.001 0.000 1.015 94 R HN 0.546 nan 8.270 nan 0.000 0.498 95 G N 1.940 110.741 108.800 0.001 0.000 2.168 95 G HA2 -0.341 3.619 3.960 0.001 0.000 0.257 95 G HA3 -0.341 3.619 3.960 0.001 0.000 0.257 95 G C 0.827 175.731 174.900 0.007 0.000 0.997 95 G CA 1.060 46.163 45.100 0.004 0.000 0.708 95 G HN 0.470 nan 8.290 nan 0.000 0.520 96 T N -2.028 112.530 114.554 0.007 0.000 3.060 96 T HA 0.356 4.707 4.350 0.001 0.000 0.249 96 T C 1.397 176.103 174.700 0.011 0.000 1.079 96 T CA 1.176 63.281 62.100 0.009 0.000 1.013 96 T CB 0.208 69.081 68.868 0.007 0.000 0.975 96 T HN 1.253 nan 8.240 nan 0.000 0.518 97 T N -1.114 113.448 114.554 0.014 0.000 2.828 97 T HA 0.530 4.881 4.350 0.001 0.000 0.290 97 T C 1.785 176.495 174.700 0.017 0.000 1.019 97 T CA -0.074 62.035 62.100 0.017 0.000 1.031 97 T CB 1.043 69.923 68.868 0.020 0.000 1.001 97 T HN 0.109 nan 8.240 nan 0.000 0.531 98 G N -0.202 108.609 108.800 0.018 0.000 2.421 98 G HA2 -0.179 3.781 3.960 0.001 0.000 0.216 98 G HA3 -0.179 3.781 3.960 0.001 0.000 0.216 98 G C 1.528 176.438 174.900 0.018 0.000 1.171 98 G CA 0.801 45.910 45.100 0.016 0.000 0.775 98 G HN 0.740 nan 8.290 nan 0.000 0.543 99 V N 0.286 120.215 119.914 0.024 0.000 2.407 99 V HA -0.183 3.938 4.120 0.001 0.000 0.248 99 V C 2.855 178.969 176.094 0.032 0.000 1.055 99 V CA 2.222 64.541 62.300 0.031 0.000 1.049 99 V CB -0.686 31.162 31.823 0.042 0.000 0.662 99 V HN 0.472 nan 8.190 nan 0.000 0.455 100 C N -0.822 118.494 119.300 0.028 0.000 2.429 100 C HA -0.104 4.357 4.460 0.001 0.000 0.277 100 C C 2.652 177.655 174.990 0.020 0.000 1.262 100 C CA 1.334 60.367 59.018 0.024 0.000 1.733 100 C CB -0.895 26.856 27.740 0.018 0.000 2.010 100 C HN 0.503 nan 8.230 nan 0.000 0.483 101 V N 0.791 120.716 119.914 0.018 0.000 2.343 101 V HA -0.196 3.925 4.120 0.001 0.000 0.247 101 V C 2.275 178.379 176.094 0.016 0.000 1.051 101 V CA 1.845 64.154 62.300 0.015 0.000 1.036 101 V CB -0.500 31.331 31.823 0.013 0.000 0.654 101 V HN 0.550 nan 8.190 nan 0.000 0.451 102 L N -0.318 120.916 121.223 0.018 0.000 2.109 102 L HA -0.065 4.276 4.340 0.001 0.000 0.207 102 L C 2.718 179.602 176.870 0.025 0.000 1.086 102 L CA 1.319 56.170 54.840 0.019 0.000 0.760 102 L CB -0.823 41.245 42.059 0.016 0.000 0.910 102 L HN 0.350 nan 8.230 nan 0.000 0.437 103 A N 0.424 123.262 122.820 0.030 0.000 1.877 103 A HA -0.183 4.138 4.320 0.001 0.000 0.216 103 A C 2.568 180.168 177.584 0.027 0.000 1.186 103 A CA 1.768 53.826 52.037 0.035 0.000 0.620 103 A CB -0.727 18.300 19.000 0.046 0.000 0.822 103 A HN 0.380 nan 8.150 nan 0.000 0.443 104 A N -1.485 121.349 122.820 0.022 0.000 1.908 104 A HA -0.236 4.085 4.320 0.001 0.000 0.218 104 A C 2.125 179.718 177.584 0.015 0.000 1.181 104 A CA 2.039 54.086 52.037 0.017 0.000 0.627 104 A CB -0.520 18.488 19.000 0.013 0.000 0.818 104 A HN 0.438 nan 8.150 nan 0.000 0.445 105 Q N -0.571 119.238 119.800 0.016 0.000 2.124 105 Q HA -0.042 4.299 4.340 0.001 0.000 0.202 105 Q C 2.074 178.084 176.000 0.015 0.000 0.977 105 Q CA 1.717 57.528 55.803 0.015 0.000 0.850 105 Q CB -0.663 28.084 28.738 0.015 0.000 0.901 105 Q HN 0.642 nan 8.270 nan 0.000 0.429 106 A N -1.391 121.440 122.820 0.018 0.000 2.251 106 A HA 0.383 4.703 4.320 0.001 0.000 0.209 106 A C 1.330 178.922 177.584 0.014 0.000 1.187 106 A CA 0.845 52.893 52.037 0.018 0.000 0.823 106 A CB -0.238 18.776 19.000 0.024 0.000 0.846 106 A HN 0.394 nan 8.150 nan 0.000 0.486 107 G N -1.571 107.237 108.800 0.013 0.000 2.176 107 G HA2 0.082 4.043 3.960 0.001 0.000 0.252 107 G HA3 0.082 4.043 3.960 0.001 0.000 0.252 107 G C 0.327 175.234 174.900 0.011 0.000 1.024 107 G CA 0.530 45.636 45.100 0.010 0.000 0.755 107 G HN 1.548 nan 8.290 nan 0.000 0.507 108 A N -1.042 121.790 122.820 0.020 0.000 2.294 108 A HA 1.009 5.330 4.320 0.001 0.000 0.330 108 A C 0.303 177.915 177.584 0.048 0.000 1.133 108 A CA 0.680 52.735 52.037 0.029 0.000 0.836 108 A CB 1.061 20.082 19.000 0.036 0.000 1.190 108 A HN 1.717 nan 8.150 nan 0.000 0.492 109 K N 0.630 121.077 120.400 0.077 0.000 2.185 109 K HA 0.625 4.946 4.320 0.001 0.000 0.269 109 K C -0.709 176.001 176.600 0.184 0.000 0.987 109 K CA -0.550 55.799 56.287 0.103 0.000 0.865 109 K CB 1.084 33.650 32.500 0.110 0.000 1.090 109 K HN 0.859 nan 8.250 nan 0.000 0.450 110 V N 4.037 124.016 119.914 0.109 0.000 2.498 110 V HA 0.287 4.407 4.120 0.001 0.000 0.279 110 V C -0.016 176.129 176.094 0.086 0.000 1.048 110 V CA -0.621 61.759 62.300 0.133 0.000 0.967 110 V CB 0.700 32.564 31.823 0.068 0.000 0.988 110 V HN 0.897 nan 8.190 nan 0.000 0.473 111 H N 3.289 122.419 119.070 0.100 0.000 2.638 111 H HA 0.379 4.935 4.556 0.001 0.000 0.317 111 H C -0.890 174.484 175.328 0.077 0.000 1.006 111 H CA -0.575 55.545 56.048 0.119 0.000 1.222 111 H CB 1.989 31.881 29.762 0.216 0.000 1.419 111 H HN 0.464 nan 8.280 nan 0.000 0.489 112 V N 5.862 125.837 119.914 0.102 0.000 2.385 112 V HA 0.212 4.332 4.120 0.001 0.000 0.269 112 V C 0.367 176.471 176.094 0.016 0.000 1.043 112 V CA -0.435 61.896 62.300 0.052 0.000 0.906 112 V CB 0.233 32.068 31.823 0.020 0.000 0.995 112 V HN 0.479 nan 8.190 nan 0.000 0.467 113 I N 3.837 124.402 120.570 -0.008 0.000 2.406 113 I HA 0.395 4.566 4.170 0.001 0.000 0.290 113 I C -0.170 175.909 176.117 -0.062 0.000 0.999 113 I CA -0.192 61.061 61.300 -0.078 0.000 1.124 113 I CB 1.794 39.700 38.000 -0.157 0.000 1.289 113 I HN 0.492 nan 8.210 nan 0.000 0.441 114 D N 5.718 126.071 120.400 -0.078 0.000 2.347 114 D HA 0.221 4.861 4.640 0.001 0.000 0.235 114 D C 0.620 176.859 176.300 -0.102 0.000 1.149 114 D CA -0.229 53.730 54.000 -0.068 0.000 0.850 114 D CB 1.574 42.336 40.800 -0.064 0.000 1.061 114 D HN 0.369 nan 8.370 nan 0.000 0.487 115 V N 1.525 121.386 119.914 -0.088 0.000 3.578 115 V HA 0.559 4.680 4.120 0.001 0.000 0.290 115 V C 0.920 176.866 176.094 -0.246 0.000 1.376 115 V CA 0.459 62.670 62.300 -0.148 0.000 1.083 115 V CB 0.354 32.128 31.823 -0.082 0.000 0.911 115 V HN 0.621 nan 8.190 nan 0.000 0.433 116 G N 0.752 109.484 108.800 -0.113 0.000 4.047 116 G HA2 0.191 4.152 3.960 0.001 0.000 0.230 116 G HA3 0.191 4.152 3.960 0.001 0.000 0.230 116 G C -0.474 174.463 174.900 0.062 0.000 3.044 116 G CA -0.570 44.495 45.100 -0.058 0.000 0.881 116 G HN 0.326 nan 8.290 nan 0.000 0.377 117 I N 0.879 121.449 120.570 -0.000 0.000 2.529 117 I HA 0.166 4.336 4.170 0.001 0.000 0.284 117 I C 0.137 176.250 176.117 -0.007 0.000 1.082 117 I CA -0.236 61.064 61.300 0.001 0.000 1.406 117 I CB 1.205 39.197 38.000 -0.013 0.000 1.405 117 I HN 0.072 nan 8.210 nan 0.000 0.548 118 D N 6.363 126.755 120.400 -0.013 0.000 2.619 118 D HA 0.549 5.190 4.640 0.001 0.000 0.224 118 D C -0.455 175.821 176.300 -0.040 0.000 1.133 118 D CA 0.169 54.155 54.000 -0.023 0.000 1.017 118 D CB 0.039 40.821 40.800 -0.031 0.000 1.077 118 D HN 0.641 nan 8.370 nan 0.000 0.503 119 A N 2.088 124.888 122.820 -0.033 0.000 2.511 119 A HA 0.431 4.752 4.320 0.001 0.000 0.293 119 A C -0.447 177.118 177.584 -0.031 0.000 1.098 119 A CA -0.848 51.168 52.037 -0.035 0.000 0.643 119 A CB 0.613 19.591 19.000 -0.037 0.000 1.302 119 A HN 0.255 nan 8.150 nan 0.000 0.446 120 E N 0.645 120.827 120.200 -0.029 0.000 2.409 120 E HA 0.358 4.708 4.350 0.001 0.000 0.257 120 E C -2.169 174.415 176.600 -0.028 0.000 1.150 120 E CA -1.232 55.152 56.400 -0.027 0.000 0.942 120 E CB 0.191 29.878 29.700 -0.023 0.000 0.979 120 E HN 0.359 nan 8.360 nan 0.000 0.447 121 P HA 0.068 nan 4.420 nan 0.000 0.271 121 P C -0.777 176.507 177.300 -0.026 0.000 1.216 121 P CA 0.424 63.505 63.100 -0.031 0.000 0.776 121 P CB 0.370 32.051 31.700 -0.032 0.000 0.881 122 I N 5.054 125.609 120.570 -0.026 0.000 2.312 122 I HA 0.255 4.426 4.170 0.001 0.000 0.290 122 I C -1.989 174.116 176.117 -0.020 0.000 1.008 122 I CA -2.449 58.839 61.300 -0.021 0.000 1.226 122 I CB 1.015 39.003 38.000 -0.019 0.000 1.371 122 I HN 0.154 nan 8.210 nan 0.000 0.468 123 P HA 0.151 nan 4.420 nan 0.000 0.268 123 P C 0.872 178.164 177.300 -0.014 0.000 1.204 123 P CA 0.376 63.467 63.100 -0.015 0.000 0.768 123 P CB 0.866 32.558 31.700 -0.012 0.000 0.842 124 G N 1.200 109.992 108.800 -0.014 0.000 2.213 124 G HA2 -0.190 3.770 3.960 0.001 0.000 0.236 124 G HA3 -0.190 3.770 3.960 0.001 0.000 0.236 124 G C -0.097 174.794 174.900 -0.016 0.000 0.991 124 G CA -0.138 44.954 45.100 -0.014 0.000 0.629 124 G HN 0.546 nan 8.290 nan 0.000 0.517 125 V N 2.105 122.008 119.914 -0.018 0.000 2.439 125 V HA 0.529 4.650 4.120 0.001 0.000 0.282 125 V C 1.132 177.208 176.094 -0.030 0.000 1.039 125 V CA -0.716 61.571 62.300 -0.022 0.000 0.913 125 V CB 1.766 33.575 31.823 -0.024 0.000 0.983 125 V HN 0.328 nan 8.190 nan 0.000 0.460 126 V N 4.510 124.403 119.914 -0.036 0.000 2.529 126 V HA 0.062 4.183 4.120 0.001 0.000 0.292 126 V C 0.588 176.624 176.094 -0.096 0.000 1.028 126 V CA -0.057 62.203 62.300 -0.066 0.000 1.074 126 V CB 0.497 32.239 31.823 -0.134 0.000 0.958 126 V HN 0.896 nan 8.190 nan 0.000 0.481 127 N N 5.719 124.368 118.700 -0.085 0.000 2.426 127 N HA 0.420 5.160 4.740 0.001 0.000 0.257 127 N C -0.271 175.169 175.510 -0.117 0.000 1.002 127 N CA -0.214 52.781 53.050 -0.092 0.000 0.942 127 N CB 1.024 39.471 38.487 -0.067 0.000 1.112 127 N HN 0.701 nan 8.380 nan 0.000 0.499 128 M N 2.977 122.493 119.600 -0.140 0.000 3.017 128 M HA 0.135 4.616 4.480 0.001 0.000 0.423 128 M C -0.246 175.944 176.300 -0.183 0.000 1.395 128 M CA -0.493 54.715 55.300 -0.154 0.000 0.816 128 M CB 0.603 33.096 32.600 -0.178 0.000 1.440 128 M HN 0.350 nan 8.290 nan 0.000 0.506 129 R N -0.307 120.088 120.500 -0.174 0.000 2.473 129 R HA 0.153 4.493 4.340 0.001 0.000 0.315 129 R C 0.382 176.499 176.300 -0.306 0.000 0.972 129 R CA -0.190 55.776 56.100 -0.224 0.000 1.047 129 R CB 0.281 30.483 30.300 -0.163 0.000 0.932 129 R HN 0.053 nan 8.270 nan 0.000 0.411 130 V N 2.351 121.938 119.914 -0.544 0.000 2.446 130 V HA 0.092 4.212 4.120 0.001 0.000 0.244 130 V C 1.081 176.897 176.094 -0.463 0.000 1.039 130 V CA 1.945 63.870 62.300 -0.626 0.000 1.045 130 V CB -0.438 30.717 31.823 -1.114 0.000 0.681 130 V HN 1.022 nan 8.190 nan 0.000 0.459 131 A N -1.252 121.282 122.820 -0.477 0.000 2.467 131 A HA 0.551 4.872 4.320 0.001 0.000 0.301 131 A C -0.695 176.874 177.584 -0.025 0.000 1.126 131 A CA -0.712 51.243 52.037 -0.138 0.000 0.632 131 A CB 0.660 19.685 19.000 0.043 0.000 1.331 131 A HN 0.020 nan 8.150 nan 0.000 0.482 132 R N 0.784 121.307 120.500 0.039 0.000 3.266 132 R HA 0.445 4.786 4.340 0.001 0.000 0.224 132 R C 0.455 176.811 176.300 0.092 0.000 1.525 132 R CA 1.058 57.184 56.100 0.042 0.000 1.364 132 R CB -0.230 30.077 30.300 0.011 0.000 1.276 132 R HN 1.976 nan 8.270 nan 0.000 0.660 133 G N 1.002 109.901 108.800 0.165 0.000 2.733 133 G HA2 -0.247 3.714 3.960 0.001 0.000 0.686 133 G HA3 -0.247 3.714 3.960 0.001 0.000 0.686 133 G C 0.088 175.076 174.900 0.146 0.000 1.373 133 G CA -0.564 44.609 45.100 0.122 0.000 0.838 133 G HN 0.701 nan 8.290 nan 0.000 0.588 134 C N 0.890 120.021 119.300 -0.282 0.000 2.347 134 C HA 0.980 5.441 4.460 0.001 0.000 0.366 134 C C 1.546 176.399 174.990 -0.229 0.000 1.241 134 C CA 0.091 58.742 59.018 -0.611 0.000 2.360 134 C CB 0.861 27.851 27.740 -1.250 0.000 2.290 134 C HN 2.291 nan 8.230 nan 0.000 0.587 135 G N 1.131 109.825 108.800 -0.176 0.000 2.544 135 G HA2 0.244 4.204 3.960 0.001 0.000 0.242 135 G HA3 0.244 4.204 3.960 0.001 0.000 0.242 135 G C 0.026 174.894 174.900 -0.054 0.000 1.247 135 G CA -0.186 44.870 45.100 -0.073 0.000 0.840 135 G HN 1.017 nan 8.290 nan 0.000 0.578 136 N N 1.231 119.925 118.700 -0.010 0.000 2.400 136 N HA -0.012 4.728 4.740 0.001 0.000 0.267 136 N C 1.833 177.341 175.510 -0.005 0.000 1.208 136 N CA -0.548 52.509 53.050 0.012 0.000 0.951 136 N CB 0.241 38.744 38.487 0.027 0.000 1.227 136 N HN 0.484 nan 8.380 nan 0.000 0.488 137 I N 1.329 121.894 120.570 -0.008 0.000 2.657 137 I HA -0.154 4.016 4.170 0.001 0.000 0.261 137 I C 1.660 177.767 176.117 -0.017 0.000 1.212 137 I CA 1.082 62.371 61.300 -0.019 0.000 1.453 137 I CB -0.319 37.669 38.000 -0.020 0.000 1.092 137 I HN 0.374 nan 8.210 nan 0.000 0.452 138 A N 1.614 124.428 122.820 -0.010 0.000 1.969 138 A HA -0.055 4.265 4.320 0.001 0.000 0.218 138 A C 2.252 179.828 177.584 -0.012 0.000 1.169 138 A CA 2.067 54.096 52.037 -0.013 0.000 0.635 138 A CB -0.645 18.348 19.000 -0.011 0.000 0.810 138 A HN 0.615 nan 8.150 nan 0.000 0.445 139 V N -5.108 114.801 119.914 -0.009 0.000 3.432 139 V HA 0.657 4.778 4.120 0.001 0.000 0.298 139 V C 0.504 176.592 176.094 -0.010 0.000 1.464 139 V CA 0.577 62.872 62.300 -0.008 0.000 1.046 139 V CB -0.313 31.508 31.823 -0.003 0.000 0.887 139 V HN 1.008 nan 8.190 nan 0.000 0.441 140 G N 0.375 109.166 108.800 -0.014 0.000 2.340 140 G HA2 0.487 4.448 3.960 0.001 0.000 0.299 140 G HA3 0.487 4.448 3.960 0.001 0.000 0.299 140 G C -3.582 171.304 174.900 -0.023 0.000 1.291 140 G CA -0.371 44.720 45.100 -0.016 0.000 0.841 140 G HN 0.089 nan 8.290 nan 0.000 0.500 141 P HA 0.398 nan 4.420 nan 0.000 0.274 141 P C 0.736 178.006 177.300 -0.051 0.000 1.237 141 P CA 0.606 63.686 63.100 -0.034 0.000 0.793 141 P CB 1.450 33.136 31.700 -0.023 0.000 0.977 142 A N 2.743 125.517 122.820 -0.076 0.000 1.968 142 A HA 0.103 4.423 4.320 0.001 0.000 0.217 142 A C 1.194 178.681 177.584 -0.162 0.000 1.169 142 A CA 1.578 53.527 52.037 -0.146 0.000 0.638 142 A CB -0.716 18.170 19.000 -0.189 0.000 0.812 142 A HN 0.757 nan 8.150 nan 0.000 0.446 143 M N -3.247 116.311 119.600 -0.070 0.000 3.472 143 M HA 0.437 4.918 4.480 0.001 0.000 0.293 143 M C -0.666 175.652 176.300 0.030 0.000 1.316 143 M CA -0.283 55.024 55.300 0.012 0.000 0.857 143 M CB 1.170 33.822 32.600 0.087 0.000 1.708 143 M HN 0.168 nan 8.290 nan 0.000 0.505 144 S N 0.141 115.876 115.700 0.058 0.000 2.632 144 S HA 0.444 4.914 4.470 0.001 0.000 0.271 144 S C 0.692 175.316 174.600 0.041 0.000 1.260 144 S CA -0.503 57.721 58.200 0.039 0.000 1.010 144 S CB 1.945 65.166 63.200 0.035 0.000 0.965 144 S HN 0.912 nan 8.310 nan 0.000 0.534 145 R N 0.075 120.591 120.500 0.027 0.000 2.081 145 R HA -0.064 4.276 4.340 0.001 0.000 0.235 145 R C 1.639 177.955 176.300 0.027 0.000 1.131 145 R CA 1.207 57.322 56.100 0.026 0.000 0.960 145 R CB -0.575 29.735 30.300 0.018 0.000 0.856 145 R HN 0.697 nan 8.270 nan 0.000 0.436 146 L N 1.060 122.297 121.223 0.023 0.000 2.046 146 L HA -0.173 4.168 4.340 0.001 0.000 0.208 146 L C 2.396 179.280 176.870 0.022 0.000 1.077 146 L CA 1.693 56.544 54.840 0.018 0.000 0.747 146 L CB -1.361 40.705 42.059 0.012 0.000 0.896 146 L HN 0.294 nan 8.230 nan 0.000 0.432 147 Q N -0.861 118.960 119.800 0.037 0.000 2.084 147 Q HA -0.159 4.182 4.340 0.001 0.000 0.202 147 Q C 2.336 178.373 176.000 0.061 0.000 0.978 147 Q CA 1.761 57.594 55.803 0.050 0.000 0.844 147 Q CB -0.082 28.717 28.738 0.102 0.000 0.898 147 Q HN 0.550 nan 8.270 nan 0.000 0.426 148 A N 1.065 123.927 122.820 0.070 0.000 1.873 148 A HA -0.220 4.101 4.320 0.001 0.000 0.215 148 A C 1.806 179.415 177.584 0.040 0.000 1.186 148 A CA 1.447 53.526 52.037 0.069 0.000 0.616 148 A CB -0.422 18.616 19.000 0.062 0.000 0.823 148 A HN 0.330 nan 8.150 nan 0.000 0.442 149 E N -0.119 120.098 120.200 0.028 0.000 2.058 149 E HA -0.160 4.190 4.350 0.001 0.000 0.194 149 E C 2.341 178.945 176.600 0.006 0.000 0.997 149 E CA 1.038 57.447 56.400 0.016 0.000 0.801 149 E CB -0.338 29.370 29.700 0.013 0.000 0.746 149 E HN 0.606 nan 8.360 nan 0.000 0.450 150 A N 1.334 124.156 122.820 0.002 0.000 1.883 150 A HA -0.197 4.123 4.320 0.001 0.000 0.217 150 A C 2.192 179.765 177.584 -0.019 0.000 1.186 150 A CA 1.268 53.299 52.037 -0.010 0.000 0.624 150 A CB -0.605 18.386 19.000 -0.016 0.000 0.822 150 A HN 0.223 nan 8.150 nan 0.000 0.444 151 L N -0.291 120.922 121.223 -0.017 0.000 2.046 151 L HA -0.085 4.255 4.340 0.001 0.000 0.208 151 L C 2.306 179.166 176.870 -0.017 0.000 1.077 151 L CA 1.527 56.350 54.840 -0.028 0.000 0.747 151 L CB -0.558 41.489 42.059 -0.020 0.000 0.896 151 L HN 0.420 nan 8.230 nan 0.000 0.432 152 L N -1.438 119.784 121.223 -0.002 0.000 2.013 152 L HA -0.272 4.069 4.340 0.001 0.000 0.212 152 L C 2.496 179.357 176.870 -0.015 0.000 1.073 152 L CA 1.005 55.842 54.840 -0.005 0.000 0.753 152 L CB -0.595 41.465 42.059 0.002 0.000 0.890 152 L HN 0.338 nan 8.230 nan 0.000 0.432 153 L N 0.200 121.415 121.223 -0.013 0.000 1.994 153 L HA -0.252 4.089 4.340 0.001 0.000 0.208 153 L C 2.530 179.393 176.870 -0.013 0.000 1.071 153 L CA 2.158 56.989 54.840 -0.015 0.000 0.745 153 L CB -0.981 41.070 42.059 -0.012 0.000 0.892 153 L HN 0.386 nan 8.230 nan 0.000 0.431 154 E N -0.944 119.247 120.200 -0.015 0.000 2.051 154 E HA -0.178 4.173 4.350 0.001 0.000 0.192 154 E C 2.105 178.709 176.600 0.007 0.000 0.991 154 E CA 1.714 58.108 56.400 -0.010 0.000 0.799 154 E CB 0.009 29.691 29.700 -0.030 0.000 0.748 154 E HN 0.262 nan 8.360 nan 0.000 0.449 155 V N 0.414 120.320 119.914 -0.014 0.000 2.427 155 V HA -0.219 3.902 4.120 0.001 0.000 0.248 155 V C 2.475 178.581 176.094 0.019 0.000 1.051 155 V CA 1.694 63.992 62.300 -0.003 0.000 1.048 155 V CB -0.563 31.241 31.823 -0.031 0.000 0.666 155 V HN 0.299 nan 8.190 nan 0.000 0.456 156 S N -0.425 115.263 115.700 -0.020 0.000 2.359 156 S HA -0.289 4.182 4.470 0.001 0.000 0.223 156 S C 2.457 177.026 174.600 -0.051 0.000 1.039 156 S CA 2.381 60.549 58.200 -0.054 0.000 1.042 156 S CB -0.327 62.845 63.200 -0.047 0.000 0.915 156 S HN 0.699 nan 8.310 nan 0.000 0.439 157 R N 0.192 120.686 120.500 -0.010 0.000 2.070 157 R HA -0.082 4.259 4.340 0.001 0.000 0.233 157 R C 2.018 178.324 176.300 0.011 0.000 1.137 157 R CA 2.145 58.242 56.100 -0.005 0.000 0.945 157 R CB -1.974 28.332 30.300 0.011 0.000 0.845 157 R HN 0.674 nan 8.270 nan 0.000 0.430 158 Y N 2.267 122.526 120.300 -0.068 0.000 2.139 158 Y HA -0.288 4.263 4.550 0.001 0.000 0.282 158 Y C 2.569 178.416 175.900 -0.089 0.000 1.179 158 Y CA 2.734 60.798 58.100 -0.060 0.000 1.161 158 Y CB -0.543 37.885 38.460 -0.053 0.000 0.970 158 Y HN 0.353 nan 8.280 nan 0.000 0.511 159 T N -1.058 113.456 114.554 -0.065 0.000 2.674 159 T HA -0.286 4.064 4.350 0.001 0.000 0.265 159 T C 2.046 176.570 174.700 -0.292 0.000 1.039 159 T CA 1.625 63.559 62.100 -0.278 0.000 1.150 159 T CB -1.193 67.460 68.868 -0.359 0.000 0.864 159 T HN 0.581 nan 8.240 nan 0.000 0.427 160 c N 1.902 120.385 118.600 -0.194 0.000 2.435 160 c HA 0.003 4.574 4.570 0.001 0.000 0.279 160 c C 2.993 177.043 174.090 -0.066 0.000 1.321 160 c CA 1.054 57.318 56.329 -0.110 0.000 1.752 160 c CB -1.495 40.956 42.510 -0.098 0.000 1.959 160 c HN 0.774 nan 8.230 nan 0.000 0.500 161 D N -0.119 120.216 120.400 -0.108 0.000 2.144 161 D HA -0.100 4.541 4.640 0.001 0.000 0.199 161 D C 1.899 178.130 176.300 -0.115 0.000 0.984 161 D CA 1.449 55.384 54.000 -0.108 0.000 0.834 161 D CB -0.527 40.191 40.800 -0.138 0.000 0.955 161 D HN 0.587 nan 8.370 nan 0.000 0.465 162 L N -0.069 121.061 121.223 -0.156 0.000 2.131 162 L HA -0.016 4.324 4.340 0.001 0.000 0.210 162 L C 3.344 180.223 176.870 0.014 0.000 1.092 162 L CA 1.036 55.818 54.840 -0.096 0.000 0.759 162 L CB -0.306 41.712 42.059 -0.068 0.000 0.903 162 L HN 0.356 nan 8.230 nan 0.000 0.435 163 A N -0.641 122.240 122.820 0.102 0.000 1.986 163 A HA -0.290 4.031 4.320 0.001 0.000 0.220 163 A C 2.236 179.827 177.584 0.013 0.000 1.171 163 A CA 1.707 53.801 52.037 0.094 0.000 0.640 163 A CB -0.467 18.608 19.000 0.125 0.000 0.811 163 A HN 0.494 nan 8.150 nan 0.000 0.451 164 Q N -1.582 118.214 119.800 -0.006 0.000 2.291 164 Q HA -0.109 4.232 4.340 0.001 0.000 0.205 164 Q C 2.049 178.036 176.000 -0.020 0.000 0.970 164 Q CA 1.251 57.044 55.803 -0.016 0.000 0.876 164 Q CB -0.140 28.584 28.738 -0.023 0.000 0.935 164 Q HN 0.701 nan 8.270 nan 0.000 0.455 165 R N -0.146 120.338 120.500 -0.026 0.000 2.480 165 R HA 0.266 4.606 4.340 0.001 0.000 0.277 165 R C 1.048 177.331 176.300 -0.028 0.000 1.008 165 R CA 0.761 56.847 56.100 -0.024 0.000 1.090 165 R CB -0.523 29.765 30.300 -0.021 0.000 1.234 165 R HN 0.401 nan 8.270 nan 0.000 0.549 166 G N -0.868 107.911 108.800 -0.035 0.000 2.141 166 G HA2 -0.194 3.767 3.960 0.001 0.000 0.242 166 G HA3 -0.194 3.767 3.960 0.001 0.000 0.242 166 G C 0.224 175.073 174.900 -0.086 0.000 0.982 166 G CA 0.106 45.177 45.100 -0.048 0.000 0.662 166 G HN 0.672 nan 8.290 nan 0.000 0.527 167 V N 1.323 121.169 119.914 -0.115 0.000 2.555 167 V HA 0.555 4.676 4.120 0.001 0.000 0.286 167 V C 1.537 177.443 176.094 -0.313 0.000 1.044 167 V CA 1.216 63.365 62.300 -0.251 0.000 1.026 167 V CB 1.401 33.013 31.823 -0.351 0.000 0.981 167 V HN 0.807 nan 8.190 nan 0.000 0.480 168 T N 2.141 116.489 114.554 -0.343 0.000 3.004 168 T HA 0.328 4.679 4.350 0.001 0.000 0.266 168 T C -0.289 174.234 174.700 -0.295 0.000 0.986 168 T CA -0.032 61.921 62.100 -0.246 0.000 0.902 168 T CB 0.216 69.011 68.868 -0.121 0.000 1.118 168 T HN 0.311 nan 8.240 nan 0.000 0.522 169 L N 1.257 122.191 121.223 -0.482 0.000 2.476 169 L HA 0.740 5.081 4.340 0.001 0.000 0.269 169 L C -2.079 174.501 176.870 -0.484 0.000 0.965 169 L CA -1.097 53.544 54.840 -0.331 0.000 0.845 169 L CB 1.501 43.481 42.059 -0.133 0.000 1.259 169 L HN 0.121 nan 8.230 nan 0.000 0.403 170 F N 2.585 122.550 119.950 0.025 0.000 2.492 170 F HA 0.855 5.382 4.527 0.001 0.000 0.327 170 F C 0.968 176.796 175.800 0.048 0.000 1.079 170 F CA -0.455 57.559 58.000 0.024 0.000 0.967 170 F CB 2.324 41.330 39.000 0.010 0.000 1.169 170 F HN 0.582 nan 8.300 nan 0.000 0.472 171 G N 0.910 109.853 108.800 0.238 0.000 2.566 171 G HA2 0.570 4.530 3.960 0.001 0.000 0.311 171 G HA3 0.570 4.530 3.960 0.001 0.000 0.311 171 G C -2.058 172.944 174.900 0.170 0.000 1.322 171 G CA -0.796 44.408 45.100 0.174 0.000 0.969 171 G HN 0.605 nan 8.290 nan 0.000 0.490 172 V N 1.206 121.202 119.914 0.136 0.000 2.628 172 V HA 0.999 5.119 4.120 0.001 0.000 0.306 172 V C 0.388 176.534 176.094 0.087 0.000 1.045 172 V CA 0.471 62.834 62.300 0.104 0.000 0.905 172 V CB 1.786 33.656 31.823 0.079 0.000 0.997 172 V HN 1.298 nan 8.190 nan 0.000 0.436 173 G N 4.369 113.215 108.800 0.076 0.000 2.645 173 G HA2 0.759 4.720 3.960 0.001 0.000 0.292 173 G HA3 0.759 4.720 3.960 0.001 0.000 0.292 173 G C -1.686 173.248 174.900 0.057 0.000 1.415 173 G CA -0.307 44.832 45.100 0.065 0.000 0.785 173 G HN 0.955 nan 8.290 nan 0.000 0.483 174 E N -1.591 118.642 120.200 0.055 0.000 2.458 174 E HA 0.804 5.154 4.350 0.001 0.000 0.278 174 E C -1.693 174.946 176.600 0.065 0.000 1.004 174 E CA -1.098 55.339 56.400 0.061 0.000 0.823 174 E CB 2.291 32.028 29.700 0.062 0.000 1.396 174 E HN 0.925 nan 8.360 nan 0.000 0.463 175 L N -0.097 121.172 121.223 0.078 0.000 2.661 175 L HA 0.785 5.125 4.340 0.001 0.000 0.263 175 L C -1.295 175.641 176.870 0.110 0.000 0.956 175 L CA 0.503 55.390 54.840 0.077 0.000 0.918 175 L CB 1.885 43.979 42.059 0.057 0.000 1.280 175 L HN 0.918 nan 8.230 nan 0.000 0.416 176 G N 5.372 114.249 108.800 0.128 0.000 2.020 176 G HA2 0.396 4.356 3.960 0.001 0.000 0.304 176 G HA3 0.396 4.356 3.960 0.001 0.000 0.304 176 G C -1.017 173.972 174.900 0.149 0.000 1.500 176 G CA -0.828 44.394 45.100 0.203 0.000 1.120 176 G HN 0.254 nan 8.290 nan 0.000 0.555 177 M N 1.684 121.375 119.600 0.151 0.000 2.260 177 M HA 0.354 4.834 4.480 0.001 0.000 0.348 177 M C 1.381 177.810 176.300 0.215 0.000 1.342 177 M CA 1.111 56.518 55.300 0.178 0.000 1.040 177 M CB 0.123 32.828 32.600 0.174 0.000 1.810 177 M HN 1.921 nan 8.290 nan 0.000 0.453 178 A N 3.343 126.252 122.820 0.147 0.000 3.080 178 A HA -0.232 4.089 4.320 0.001 0.000 0.254 178 A C 1.089 178.551 177.584 -0.203 0.000 1.277 178 A CA 1.121 53.180 52.037 0.036 0.000 1.065 178 A CB -2.465 16.644 19.000 0.182 0.000 1.160 178 A HN 0.920 nan 8.150 nan 0.000 0.886 179 N N 0.613 119.151 118.700 -0.271 0.000 2.459 179 N HA -0.089 4.652 4.740 0.001 0.000 0.181 179 N C 1.276 176.687 175.510 -0.165 0.000 1.046 179 N CA 2.175 54.976 53.050 -0.415 0.000 0.904 179 N CB -1.506 36.772 38.487 -0.348 0.000 0.964 179 N HN 1.099 nan 8.380 nan 0.000 0.444 180 T N -4.215 110.309 114.554 -0.049 0.000 3.007 180 T HA -0.044 4.306 4.350 0.001 0.000 0.270 180 T C 1.606 176.344 174.700 0.062 0.000 1.107 180 T CA 1.359 63.499 62.100 0.066 0.000 1.118 180 T CB -0.860 68.069 68.868 0.103 0.000 0.889 180 T HN 0.128 nan 8.240 nan 0.000 0.506 181 T N 3.010 117.550 114.554 -0.023 0.000 2.668 181 T HA 0.011 4.361 4.350 0.001 0.000 0.262 181 T C -0.450 174.242 174.700 -0.012 0.000 1.045 181 T CA 1.390 63.479 62.100 -0.017 0.000 1.152 181 T CB -1.233 67.607 68.868 -0.047 0.000 0.864 181 T HN 0.407 nan 8.240 nan 0.000 0.419 182 P HA -0.016 nan 4.420 nan 0.000 0.218 182 P C 1.381 178.664 177.300 -0.030 0.000 1.148 182 P CA 1.317 64.400 63.100 -0.028 0.000 0.822 182 P CB -0.252 31.445 31.700 -0.004 0.000 0.784 183 A N 0.615 123.412 122.820 -0.039 0.000 1.877 183 A HA -0.100 4.221 4.320 0.001 0.000 0.216 183 A C 2.485 180.034 177.584 -0.057 0.000 1.186 183 A CA 2.399 54.368 52.037 -0.113 0.000 0.620 183 A CB -1.600 17.297 19.000 -0.170 0.000 0.822 183 A HN 0.221 nan 8.150 nan 0.000 0.443 184 A N -0.149 122.763 122.820 0.154 0.000 1.902 184 A HA 0.128 4.449 4.320 0.001 0.000 0.217 184 A C 2.526 180.159 177.584 0.083 0.000 1.181 184 A CA 2.255 54.435 52.037 0.238 0.000 0.623 184 A CB -1.108 18.012 19.000 0.199 0.000 0.818 184 A HN 1.142 nan 8.150 nan 0.000 0.443 185 A N -0.918 121.914 122.820 0.020 0.000 1.940 185 A HA -0.174 4.147 4.320 0.001 0.000 0.219 185 A C 2.259 179.801 177.584 -0.070 0.000 1.176 185 A CA 1.985 54.006 52.037 -0.027 0.000 0.631 185 A CB -0.507 18.467 19.000 -0.043 0.000 0.814 185 A HN 0.542 nan 8.150 nan 0.000 0.446 186 M N -0.936 118.621 119.600 -0.072 0.000 2.117 186 M HA -0.133 4.348 4.480 0.001 0.000 0.262 186 M C 2.100 178.378 176.300 -0.037 0.000 1.065 186 M CA 1.480 56.713 55.300 -0.111 0.000 1.114 186 M CB -0.276 32.320 32.600 -0.007 0.000 1.361 186 M HN 0.270 nan 8.290 nan 0.000 0.408 187 V N -0.862 119.063 119.914 0.018 0.000 2.255 187 V HA -0.299 3.821 4.120 0.001 0.000 0.247 187 V C 2.395 178.501 176.094 0.021 0.000 1.051 187 V CA 2.199 64.536 62.300 0.062 0.000 1.018 187 V CB -0.960 30.930 31.823 0.112 0.000 0.641 187 V HN 0.581 nan 8.190 nan 0.000 0.445 188 S N -0.400 115.304 115.700 0.006 0.000 2.365 188 S HA -0.197 4.273 4.470 0.001 0.000 0.225 188 S C 1.971 176.534 174.600 -0.062 0.000 1.039 188 S CA 2.176 60.363 58.200 -0.022 0.000 1.033 188 S CB -0.292 62.900 63.200 -0.014 0.000 0.887 188 S HN 0.314 nan 8.310 nan 0.000 0.447 189 V N 0.817 120.657 119.914 -0.123 0.000 2.270 189 V HA -0.073 4.048 4.120 0.001 0.000 0.245 189 V C 2.212 178.200 176.094 -0.177 0.000 1.043 189 V CA 1.959 64.138 62.300 -0.203 0.000 1.014 189 V CB -0.940 30.678 31.823 -0.342 0.000 0.645 189 V HN 0.495 nan 8.190 nan 0.000 0.447 190 F N 0.294 120.215 119.950 -0.049 0.000 2.293 190 F HA -0.100 4.428 4.527 0.001 0.000 0.300 190 F C 2.501 178.263 175.800 -0.065 0.000 1.086 190 F CA 1.684 59.658 58.000 -0.042 0.000 1.375 190 F CB -0.926 38.047 39.000 -0.044 0.000 1.045 190 F HN 0.081 nan 8.300 nan 0.000 0.516 191 T N -1.674 112.897 114.554 0.028 0.000 3.057 191 T HA 0.219 4.569 4.350 0.001 0.000 0.254 191 T C 1.577 176.229 174.700 -0.080 0.000 1.094 191 T CA 0.838 62.801 62.100 -0.228 0.000 1.088 191 T CB -0.326 68.288 68.868 -0.424 0.000 0.934 191 T HN 0.395 nan 8.240 nan 0.000 0.497 192 G N 1.688 110.473 108.800 -0.025 0.000 2.198 192 G HA2 -0.233 3.728 3.960 0.001 0.000 0.260 192 G HA3 -0.233 3.728 3.960 0.001 0.000 0.260 192 G C 0.192 175.090 174.900 -0.004 0.000 1.025 192 G CA 0.324 45.424 45.100 0.000 0.000 0.769 192 G HN 0.510 nan 8.290 nan 0.000 0.507 193 S N -0.393 115.290 115.700 -0.027 0.000 2.541 193 S HA 0.479 4.949 4.470 0.001 0.000 0.283 193 S C 0.200 174.798 174.600 -0.004 0.000 1.196 193 S CA -0.288 57.906 58.200 -0.010 0.000 1.062 193 S CB 1.503 64.693 63.200 -0.017 0.000 1.009 193 S HN 0.520 nan 8.310 nan 0.000 0.502 194 D N 1.530 121.931 120.400 0.003 0.000 2.400 194 D HA 0.326 4.967 4.640 0.001 0.000 0.238 194 D C 1.131 177.431 176.300 0.002 0.000 1.157 194 D CA 0.277 54.277 54.000 -0.000 0.000 0.889 194 D CB 0.757 41.557 40.800 0.001 0.000 1.199 194 D HN 0.447 nan 8.370 nan 0.000 0.436 195 A N 3.441 126.259 122.820 -0.002 0.000 1.892 195 A HA -0.196 4.124 4.320 0.001 0.000 0.218 195 A C 2.243 179.827 177.584 0.000 0.000 1.188 195 A CA 2.855 54.892 52.037 0.001 0.000 0.631 195 A CB -1.483 17.513 19.000 -0.006 0.000 0.822 195 A HN 0.698 nan 8.150 nan 0.000 0.447 196 K N -1.187 119.211 120.400 -0.005 0.000 2.152 196 K HA -0.091 4.229 4.320 0.001 0.000 0.206 196 K C 2.046 178.641 176.600 -0.009 0.000 1.048 196 K CA 2.420 58.701 56.287 -0.009 0.000 0.933 196 K CB -1.726 30.769 32.500 -0.009 0.000 0.721 196 K HN 0.892 nan 8.250 nan 0.000 0.447 197 E N 0.196 120.396 120.200 -0.001 0.000 2.204 197 E HA 0.050 4.401 4.350 0.001 0.000 0.194 197 E C 1.938 178.538 176.600 -0.000 0.000 0.989 197 E CA 1.658 58.060 56.400 0.003 0.000 0.824 197 E CB -0.495 29.213 29.700 0.013 0.000 0.756 197 E HN 1.071 nan 8.360 nan 0.000 0.477 198 V N -3.207 116.712 119.914 0.007 0.000 3.253 198 V HA 0.487 4.607 4.120 0.001 0.000 0.320 198 V C 0.520 176.599 176.094 -0.025 0.000 1.442 198 V CA -0.369 61.938 62.300 0.012 0.000 1.097 198 V CB 0.479 32.370 31.823 0.114 0.000 1.008 198 V HN 0.132 nan 8.190 nan 0.000 0.463 199 V N 2.379 122.273 119.914 -0.033 0.000 2.406 199 V HA 0.809 4.929 4.120 0.001 0.000 0.272 199 V C 1.087 177.127 176.094 -0.090 0.000 1.043 199 V CA 0.645 62.920 62.300 -0.042 0.000 0.915 199 V CB 0.843 32.654 31.823 -0.019 0.000 0.988 199 V HN 0.564 nan 8.190 nan 0.000 0.466 200 G N 2.632 111.354 108.800 -0.130 0.000 2.705 200 G HA2 0.566 4.526 3.960 0.001 0.000 0.299 200 G HA3 0.566 4.526 3.960 0.001 0.000 0.299 200 G C 0.825 175.678 174.900 -0.079 0.000 1.315 200 G CA 0.046 45.066 45.100 -0.135 0.000 1.045 200 G HN 0.811 nan 8.290 nan 0.000 0.517 201 I N -0.590 119.940 120.570 -0.067 0.000 3.001 201 I HA 0.411 4.581 4.170 0.001 0.000 0.268 201 I C 2.075 178.174 176.117 -0.031 0.000 1.267 201 I CA 1.336 62.611 61.300 -0.043 0.000 1.472 201 I CB -1.613 36.367 38.000 -0.033 0.000 1.089 201 I HN 1.820 nan 8.210 nan 0.000 0.468 202 G N 0.314 109.096 108.800 -0.031 0.000 2.594 202 G HA2 0.047 4.008 3.960 0.001 0.000 0.297 202 G HA3 0.047 4.008 3.960 0.001 0.000 0.297 202 G C 0.864 175.768 174.900 0.006 0.000 1.273 202 G CA 0.671 45.768 45.100 -0.005 0.000 0.974 202 G HN 2.267 nan 8.290 nan 0.000 0.552 203 A N 0.622 123.453 122.820 0.018 0.000 3.026 203 A HA 0.487 4.807 4.320 0.001 0.000 0.272 203 A C 1.069 178.663 177.584 0.017 0.000 1.782 203 A CA 0.965 53.018 52.037 0.026 0.000 1.451 203 A CB -1.117 17.909 19.000 0.043 0.000 1.081 203 A HN 1.598 nan 8.150 nan 0.000 0.611 204 N N -0.610 118.095 118.700 0.008 0.000 2.714 204 N HA -0.166 4.575 4.740 0.001 0.000 0.253 204 N C -0.415 175.091 175.510 -0.006 0.000 1.024 204 N CA 0.822 53.873 53.050 0.002 0.000 0.726 204 N CB -1.265 37.227 38.487 0.009 0.000 0.908 204 N HN 0.669 nan 8.380 nan 0.000 0.542 205 L N 1.067 122.280 121.223 -0.017 0.000 2.410 205 L HA 0.345 4.685 4.340 0.001 0.000 0.273 205 L C -1.581 175.272 176.870 -0.027 0.000 1.152 205 L CA -0.863 53.960 54.840 -0.029 0.000 0.855 205 L CB 0.368 42.402 42.059 -0.042 0.000 1.129 205 L HN 0.025 nan 8.230 nan 0.000 0.463 206 P HA 0.148 nan 4.420 nan 0.000 0.269 206 P C -2.227 175.056 177.300 -0.027 0.000 1.209 206 P CA -0.824 62.262 63.100 -0.024 0.000 0.776 206 P CB -0.261 31.425 31.700 -0.023 0.000 0.876 207 P HA -0.233 nan 4.420 nan 0.000 0.217 207 P C 1.723 179.008 177.300 -0.025 0.000 1.148 207 P CA 2.228 65.314 63.100 -0.023 0.000 0.828 207 P CB -0.431 31.257 31.700 -0.019 0.000 0.783 208 S N -0.511 115.174 115.700 -0.025 0.000 2.368 208 S HA -0.120 4.351 4.470 0.001 0.000 0.225 208 S C 2.362 176.943 174.600 -0.032 0.000 1.030 208 S CA 1.730 59.914 58.200 -0.026 0.000 0.999 208 S CB -1.291 61.895 63.200 -0.024 0.000 0.844 208 S HN 0.529 nan 8.310 nan 0.000 0.459 209 R N 1.636 122.112 120.500 -0.039 0.000 2.285 209 R HA 0.245 4.586 4.340 0.001 0.000 0.213 209 R C 2.011 178.282 176.300 -0.049 0.000 1.068 209 R CA 1.190 57.261 56.100 -0.050 0.000 1.004 209 R CB -1.435 28.828 30.300 -0.061 0.000 0.873 209 R HN 0.599 nan 8.270 nan 0.000 0.467 210 I N 1.605 122.150 120.570 -0.041 0.000 2.091 210 I HA -0.284 3.887 4.170 0.001 0.000 0.239 210 I C 1.483 177.578 176.117 -0.038 0.000 1.061 210 I CA 1.849 63.126 61.300 -0.040 0.000 1.317 210 I CB -1.121 36.859 38.000 -0.035 0.000 1.031 210 I HN 0.255 nan 8.210 nan 0.000 0.401 211 D N 0.969 121.349 120.400 -0.033 0.000 2.170 211 D HA -0.260 4.381 4.640 0.001 0.000 0.193 211 D C 1.906 178.186 176.300 -0.033 0.000 1.004 211 D CA 1.895 55.878 54.000 -0.030 0.000 0.860 211 D CB -0.616 40.168 40.800 -0.026 0.000 0.931 211 D HN 0.419 nan 8.370 nan 0.000 0.448 212 N N 0.705 119.381 118.700 -0.040 0.000 2.120 212 N HA -0.172 4.569 4.740 0.001 0.000 0.188 212 N C 1.547 177.028 175.510 -0.048 0.000 1.024 212 N CA 1.354 54.377 53.050 -0.045 0.000 0.852 212 N CB -0.004 38.451 38.487 -0.054 0.000 1.003 212 N HN 0.056 nan 8.380 nan 0.000 0.424 213 K N -0.296 120.074 120.400 -0.051 0.000 2.103 213 K HA -0.093 4.227 4.320 0.001 0.000 0.207 213 K C 1.606 178.184 176.600 -0.036 0.000 1.048 213 K CA 1.278 57.535 56.287 -0.050 0.000 0.930 213 K CB -0.055 32.415 32.500 -0.050 0.000 0.716 213 K HN 0.059 nan 8.250 nan 0.000 0.444 214 V N 1.227 121.123 119.914 -0.031 0.000 2.358 214 V HA -0.224 3.896 4.120 0.001 0.000 0.246 214 V C 2.450 178.530 176.094 -0.023 0.000 1.047 214 V CA 2.433 64.719 62.300 -0.023 0.000 1.035 214 V CB -0.985 30.825 31.823 -0.021 0.000 0.658 214 V HN 0.651 nan 8.190 nan 0.000 0.452 215 D N -0.068 120.316 120.400 -0.026 0.000 2.117 215 D HA -0.175 4.465 4.640 0.001 0.000 0.197 215 D C 2.141 178.425 176.300 -0.026 0.000 0.987 215 D CA 1.896 55.881 54.000 -0.025 0.000 0.829 215 D CB -0.545 40.240 40.800 -0.025 0.000 0.961 215 D HN 0.279 nan 8.370 nan 0.000 0.460 216 V N 0.794 120.690 119.914 -0.030 0.000 2.252 216 V HA -0.255 3.866 4.120 0.001 0.000 0.249 216 V C 2.980 179.058 176.094 -0.026 0.000 1.056 216 V CA 1.871 64.153 62.300 -0.030 0.000 1.022 216 V CB -0.779 31.021 31.823 -0.038 0.000 0.641 216 V HN 0.525 nan 8.190 nan 0.000 0.445 217 V N 0.283 120.183 119.914 -0.024 0.000 2.252 217 V HA -0.335 3.786 4.120 0.001 0.000 0.249 217 V C 2.622 178.701 176.094 -0.024 0.000 1.056 217 V CA 2.549 64.837 62.300 -0.021 0.000 1.022 217 V CB -0.958 30.858 31.823 -0.012 0.000 0.641 217 V HN 0.479 nan 8.190 nan 0.000 0.445 218 R N -0.322 120.165 120.500 -0.022 0.000 2.091 218 R HA -0.170 4.171 4.340 0.001 0.000 0.238 218 R C 2.556 178.842 176.300 -0.024 0.000 1.136 218 R CA 1.684 57.771 56.100 -0.023 0.000 0.959 218 R CB -0.452 29.837 30.300 -0.020 0.000 0.856 218 R HN 0.478 nan 8.270 nan 0.000 0.437 219 R N 0.405 120.891 120.500 -0.023 0.000 2.083 219 R HA -0.128 4.213 4.340 0.001 0.000 0.237 219 R C 2.451 178.736 176.300 -0.025 0.000 1.137 219 R CA 1.496 57.583 56.100 -0.022 0.000 0.951 219 R CB -0.516 29.772 30.300 -0.021 0.000 0.851 219 R HN 0.254 nan 8.270 nan 0.000 0.434 220 A N 1.369 124.173 122.820 -0.027 0.000 1.917 220 A HA -0.203 4.117 4.320 0.001 0.000 0.219 220 A C 2.154 179.716 177.584 -0.037 0.000 1.182 220 A CA 1.561 53.580 52.037 -0.030 0.000 0.633 220 A CB -0.610 18.371 19.000 -0.032 0.000 0.819 220 A HN 0.230 nan 8.150 nan 0.000 0.448 221 I N -0.584 119.962 120.570 -0.040 0.000 2.163 221 I HA -0.245 3.925 4.170 0.001 0.000 0.240 221 I C 3.037 179.130 176.117 -0.040 0.000 1.081 221 I CA 1.069 62.340 61.300 -0.048 0.000 1.353 221 I CB -0.694 37.276 38.000 -0.050 0.000 1.054 221 I HN 0.363 nan 8.210 nan 0.000 0.407 222 A N 1.425 124.226 122.820 -0.031 0.000 1.892 222 A HA -0.212 4.108 4.320 0.001 0.000 0.218 222 A C 2.336 179.906 177.584 -0.024 0.000 1.188 222 A CA 1.755 53.777 52.037 -0.025 0.000 0.631 222 A CB -0.931 18.057 19.000 -0.021 0.000 0.822 222 A HN 0.392 nan 8.150 nan 0.000 0.447 223 I N -0.251 120.305 120.570 -0.024 0.000 2.179 223 I HA -0.242 3.929 4.170 0.001 0.000 0.242 223 I C 2.108 178.211 176.117 -0.023 0.000 1.088 223 I CA 1.378 62.666 61.300 -0.021 0.000 1.357 223 I CB -0.410 37.578 38.000 -0.019 0.000 1.051 223 I HN 0.398 nan 8.210 nan 0.000 0.409 224 N N 0.088 118.770 118.700 -0.030 0.000 2.333 224 N HA -0.086 4.654 4.740 0.001 0.000 0.178 224 N C 0.094 175.583 175.510 -0.036 0.000 1.018 224 N CA 0.420 53.450 53.050 -0.033 0.000 0.882 224 N CB 0.098 38.560 38.487 -0.041 0.000 0.984 224 N HN 0.218 nan 8.380 nan 0.000 0.434 225 Q N -0.036 119.740 119.800 -0.040 0.000 2.460 225 Q HA -0.111 4.230 4.340 0.001 0.000 0.311 225 Q C -2.421 173.550 176.000 -0.049 0.000 1.396 225 Q CA 0.427 56.206 55.803 -0.040 0.000 0.838 225 Q CB -1.833 26.888 28.738 -0.028 0.000 1.140 225 Q HN 0.414 nan 8.270 nan 0.000 0.415 226 P HA 0.054 nan 4.420 nan 0.000 0.271 226 P C 0.116 177.364 177.300 -0.086 0.000 1.216 226 P CA -0.072 62.977 63.100 -0.085 0.000 0.776 226 P CB 0.574 32.194 31.700 -0.132 0.000 0.881 227 N N 3.780 122.442 118.700 -0.065 0.000 2.414 227 N HA 0.153 4.894 4.740 0.001 0.000 0.256 227 N C -1.709 173.771 175.510 -0.050 0.000 1.029 227 N CA -2.520 50.504 53.050 -0.043 0.000 0.948 227 N CB 0.415 38.895 38.487 -0.012 0.000 1.102 227 N HN 0.131 nan 8.380 nan 0.000 0.496 228 P HA -0.098 nan 4.420 nan 0.000 0.222 228 P C 0.877 178.263 177.300 0.142 0.000 1.147 228 P CA 1.242 64.324 63.100 -0.029 0.000 0.790 228 P CB 0.142 31.840 31.700 -0.003 0.000 0.780 229 R N -0.197 120.360 120.500 0.095 0.000 2.310 229 R HA 0.054 4.395 4.340 0.001 0.000 0.202 229 R C 0.691 177.057 176.300 0.110 0.000 0.933 229 R CA 0.788 56.953 56.100 0.108 0.000 1.054 229 R CB -1.116 29.223 30.300 0.065 0.000 0.985 229 R HN 0.100 nan 8.270 nan 0.000 0.489 230 D N -0.844 119.622 120.400 0.110 0.000 2.432 230 D HA 0.300 4.940 4.640 0.001 0.000 0.265 230 D C 1.314 177.700 176.300 0.144 0.000 1.160 230 D CA -0.002 54.056 54.000 0.097 0.000 0.911 230 D CB 0.783 41.612 40.800 0.049 0.000 1.052 230 D HN 0.096 nan 8.370 nan 0.000 0.508 231 G N 2.904 111.841 108.800 0.228 0.000 2.513 231 G HA2 -0.261 3.700 3.960 0.001 0.000 0.219 231 G HA3 -0.261 3.700 3.960 0.001 0.000 0.219 231 G C 1.633 176.649 174.900 0.193 0.000 1.160 231 G CA 0.608 45.908 45.100 0.333 0.000 0.767 231 G HN 0.589 nan 8.290 nan 0.000 0.571 232 I N 0.797 121.432 120.570 0.108 0.000 2.226 232 I HA -0.159 4.012 4.170 0.001 0.000 0.245 232 I C 2.445 178.593 176.117 0.052 0.000 1.100 232 I CA 1.687 63.029 61.300 0.070 0.000 1.374 232 I CB -0.411 37.617 38.000 0.047 0.000 1.057 232 I HN 0.200 nan 8.210 nan 0.000 0.413 233 D N 0.956 121.381 120.400 0.042 0.000 2.104 233 D HA -0.170 4.470 4.640 0.001 0.000 0.194 233 D C 2.153 178.444 176.300 -0.015 0.000 0.994 233 D CA 1.426 55.432 54.000 0.011 0.000 0.830 233 D CB 0.099 40.902 40.800 0.005 0.000 0.959 233 D HN 0.054 nan 8.370 nan 0.000 0.452 234 V N 0.358 120.254 119.914 -0.030 0.000 2.287 234 V HA -0.246 3.875 4.120 0.001 0.000 0.248 234 V C 2.681 178.740 176.094 -0.058 0.000 1.053 234 V CA 1.519 63.747 62.300 -0.119 0.000 1.027 234 V CB -0.599 31.015 31.823 -0.348 0.000 0.646 234 V HN 0.333 nan 8.190 nan 0.000 0.447 235 L N 0.739 121.975 121.223 0.022 0.000 2.012 235 L HA -0.209 4.132 4.340 0.001 0.000 0.210 235 L C 2.766 179.640 176.870 0.006 0.000 1.073 235 L CA 2.095 56.957 54.840 0.035 0.000 0.748 235 L CB -0.672 41.429 42.059 0.069 0.000 0.891 235 L HN 0.589 nan 8.230 nan 0.000 0.431 236 S N -0.868 114.837 115.700 0.007 0.000 2.383 236 S HA -0.185 4.285 4.470 0.001 0.000 0.227 236 S C 1.925 176.509 174.600 -0.027 0.000 1.026 236 S CA 0.921 59.121 58.200 -0.000 0.000 0.981 236 S CB -0.123 63.085 63.200 0.013 0.000 0.818 236 S HN 0.357 nan 8.310 nan 0.000 0.472 237 K N 0.590 120.970 120.400 -0.034 0.000 2.020 237 K HA 0.122 4.443 4.320 0.001 0.000 0.206 237 K C 1.792 178.361 176.600 -0.053 0.000 1.038 237 K CA 1.410 57.670 56.287 -0.044 0.000 0.947 237 K CB -0.116 32.354 32.500 -0.049 0.000 0.744 237 K HN 0.422 nan 8.250 nan 0.000 0.442 238 V N -2.180 117.697 119.914 -0.061 0.000 3.214 238 V HA 0.374 4.494 4.120 0.001 0.000 0.330 238 V C 0.544 176.612 176.094 -0.043 0.000 1.403 238 V CA -0.187 62.079 62.300 -0.057 0.000 1.143 238 V CB 0.162 31.941 31.823 -0.072 0.000 1.098 238 V HN 0.252 nan 8.190 nan 0.000 0.463 239 G N 0.351 109.129 108.800 -0.036 0.000 2.882 239 G HA2 0.743 4.704 3.960 0.001 0.000 0.164 239 G HA3 0.743 4.704 3.960 0.001 0.000 0.164 239 G C 0.100 174.994 174.900 -0.011 0.000 1.429 239 G CA -0.264 44.830 45.100 -0.010 0.000 1.059 239 G HN 1.179 nan 8.290 nan 0.000 0.581 240 G N -2.715 106.074 108.800 -0.018 0.000 2.601 240 G HA2 0.424 4.385 3.960 0.001 0.000 0.291 240 G HA3 0.424 4.385 3.960 0.001 0.000 0.291 240 G C 0.127 174.985 174.900 -0.070 0.000 1.456 240 G CA -0.633 44.392 45.100 -0.125 0.000 0.804 240 G HN 0.298 nan 8.290 nan 0.000 0.499 241 F N 0.351 120.241 119.950 -0.100 0.000 2.126 241 F HA -0.145 4.383 4.527 0.001 0.000 0.299 241 F C 2.757 178.530 175.800 -0.045 0.000 1.096 241 F CA 1.631 59.582 58.000 -0.081 0.000 1.255 241 F CB 0.174 39.104 39.000 -0.117 0.000 0.997 241 F HN 0.558 nan 8.300 nan 0.000 0.479 242 D N 0.295 120.788 120.400 0.155 0.000 2.144 242 D HA -0.152 4.488 4.640 0.001 0.000 0.200 242 D C 1.979 178.336 176.300 0.095 0.000 0.978 242 D CA 0.926 54.999 54.000 0.121 0.000 0.833 242 D CB -0.852 40.036 40.800 0.146 0.000 0.961 242 D HN 0.106 nan 8.370 nan 0.000 0.470 243 L N 0.709 121.991 121.223 0.098 0.000 2.046 243 L HA -0.074 4.266 4.340 0.001 0.000 0.208 243 L C 2.689 179.593 176.870 0.055 0.000 1.077 243 L CA 0.733 55.611 54.840 0.063 0.000 0.747 243 L CB -0.997 41.097 42.059 0.059 0.000 0.896 243 L HN 0.020 nan 8.230 nan 0.000 0.432 244 V N -0.139 119.818 119.914 0.073 0.000 2.295 244 V HA -0.229 3.892 4.120 0.001 0.000 0.246 244 V C 2.619 178.740 176.094 0.045 0.000 1.049 244 V CA 1.841 64.181 62.300 0.068 0.000 1.024 244 V CB -1.387 30.497 31.823 0.102 0.000 0.648 244 V HN 0.553 nan 8.190 nan 0.000 0.447 245 G N -0.825 108.004 108.800 0.047 0.000 2.440 245 G HA2 -0.290 3.671 3.960 0.001 0.000 0.218 245 G HA3 -0.290 3.671 3.960 0.001 0.000 0.218 245 G C 1.616 176.521 174.900 0.008 0.000 1.154 245 G CA 1.247 46.357 45.100 0.017 0.000 0.767 245 G HN 0.405 nan 8.290 nan 0.000 0.552 246 M N 0.378 119.990 119.600 0.019 0.000 2.065 246 M HA -0.106 4.375 4.480 0.001 0.000 0.259 246 M C 2.846 179.145 176.300 -0.002 0.000 1.069 246 M CA 1.995 57.302 55.300 0.012 0.000 1.110 246 M CB -0.921 31.688 32.600 0.016 0.000 1.328 246 M HN 0.185 nan 8.290 nan 0.000 0.405 247 T N 0.347 114.903 114.554 0.002 0.000 2.699 247 T HA -0.153 4.197 4.350 0.001 0.000 0.268 247 T C 1.762 176.449 174.700 -0.022 0.000 1.036 247 T CA 1.616 63.712 62.100 -0.007 0.000 1.147 247 T CB -0.953 67.919 68.868 0.008 0.000 0.862 247 T HN 0.666 nan 8.240 nan 0.000 0.446 248 G N 1.075 109.863 108.800 -0.020 0.000 2.446 248 G HA2 -0.194 3.766 3.960 0.001 0.000 0.217 248 G HA3 -0.194 3.766 3.960 0.001 0.000 0.217 248 G C 1.709 176.567 174.900 -0.070 0.000 1.168 248 G CA 0.952 46.030 45.100 -0.036 0.000 0.771 248 G HN 0.450 nan 8.290 nan 0.000 0.551 249 V N 1.009 120.879 119.914 -0.073 0.000 2.287 249 V HA -0.253 3.867 4.120 0.001 0.000 0.248 249 V C 2.915 178.910 176.094 -0.166 0.000 1.053 249 V CA 2.247 64.465 62.300 -0.137 0.000 1.027 249 V CB -0.452 31.318 31.823 -0.089 0.000 0.646 249 V HN 0.388 nan 8.190 nan 0.000 0.447 250 M N -0.764 118.784 119.600 -0.088 0.000 2.080 250 M HA -0.198 4.283 4.480 0.001 0.000 0.260 250 M C 2.150 178.397 176.300 -0.089 0.000 1.068 250 M CA 2.020 57.283 55.300 -0.062 0.000 1.109 250 M CB -0.491 32.095 32.600 -0.022 0.000 1.342 250 M HN 0.266 nan 8.290 nan 0.000 0.405 251 L N -0.937 120.235 121.223 -0.086 0.000 2.093 251 L HA -0.073 4.267 4.340 0.001 0.000 0.208 251 L C 2.692 179.480 176.870 -0.137 0.000 1.085 251 L CA 1.153 55.938 54.840 -0.092 0.000 0.755 251 L CB -1.310 40.711 42.059 -0.063 0.000 0.904 251 L HN 0.412 nan 8.230 nan 0.000 0.435 252 G N -0.071 108.632 108.800 -0.161 0.000 2.421 252 G HA2 -0.241 3.719 3.960 0.001 0.000 0.216 252 G HA3 -0.241 3.719 3.960 0.001 0.000 0.216 252 G C 1.788 176.528 174.900 -0.267 0.000 1.171 252 G CA 0.822 45.800 45.100 -0.203 0.000 0.775 252 G HN 0.443 nan 8.290 nan 0.000 0.543 253 A N 1.046 123.664 122.820 -0.338 0.000 1.933 253 A HA 0.301 4.621 4.320 0.001 0.000 0.218 253 A C 2.791 180.196 177.584 -0.298 0.000 1.175 253 A CA 2.190 54.049 52.037 -0.297 0.000 0.628 253 A CB -0.703 18.160 19.000 -0.228 0.000 0.814 253 A HN 0.762 nan 8.150 nan 0.000 0.444 254 A N -0.055 122.549 122.820 -0.359 0.000 1.898 254 A HA -0.128 4.192 4.320 0.001 0.000 0.216 254 A C 2.176 179.397 177.584 -0.606 0.000 1.181 254 A CA 2.058 53.679 52.037 -0.692 0.000 0.620 254 A CB -0.433 18.358 19.000 -0.349 0.000 0.819 254 A HN 0.469 nan 8.150 nan 0.000 0.442 255 R N -0.303 120.009 120.500 -0.313 0.000 2.081 255 R HA -0.098 4.242 4.340 0.001 0.000 0.235 255 R C 1.798 177.986 176.300 -0.186 0.000 1.131 255 R CA 2.104 58.081 56.100 -0.205 0.000 0.960 255 R CB -1.520 28.699 30.300 -0.134 0.000 0.856 255 R HN 0.442 nan 8.270 nan 0.000 0.436 256 c N 0.215 118.704 118.600 -0.185 0.000 2.511 256 c HA 0.291 4.862 4.570 0.001 0.000 0.277 256 c C 1.214 175.242 174.090 -0.104 0.000 1.451 256 c CA 0.808 57.073 56.329 -0.107 0.000 1.735 256 c CB -1.540 40.938 42.510 -0.053 0.000 1.704 256 c HN 0.795 nan 8.230 nan 0.000 0.571 257 G N 0.807 109.454 108.800 -0.256 0.000 2.246 257 G HA2 -0.234 3.727 3.960 0.001 0.000 0.273 257 G HA3 -0.234 3.727 3.960 0.001 0.000 0.273 257 G C -0.296 174.616 174.900 0.020 0.000 1.055 257 G CA 0.394 45.383 45.100 -0.185 0.000 0.851 257 G HN 0.528 nan 8.290 nan 0.000 0.500 258 L N -0.204 120.999 121.223 -0.033 0.000 2.309 258 L HA 0.724 5.065 4.340 0.001 0.000 0.261 258 L C -2.092 174.947 176.870 0.282 0.000 1.021 258 L CA -2.791 52.161 54.840 0.185 0.000 0.823 258 L CB 2.466 44.671 42.059 0.244 0.000 1.366 258 L HN -0.088 nan 8.230 nan 0.000 0.423 259 P HA 0.294 nan 4.420 nan 0.000 0.282 259 P C -1.362 176.105 177.300 0.278 0.000 1.249 259 P CA -0.380 62.878 63.100 0.263 0.000 0.806 259 P CB 1.644 33.445 31.700 0.168 0.000 0.984 260 V N 3.062 123.119 119.914 0.237 0.000 2.638 260 V HA 0.367 4.488 4.120 0.001 0.000 0.306 260 V C 0.191 176.390 176.094 0.175 0.000 1.052 260 V CA -0.786 61.649 62.300 0.226 0.000 0.885 260 V CB 1.840 33.764 31.823 0.169 0.000 0.999 260 V HN 0.382 nan 8.190 nan 0.000 0.424 261 L N 4.709 126.036 121.223 0.173 0.000 2.275 261 L HA 0.440 4.780 4.340 0.001 0.000 0.288 261 L C -0.313 176.648 176.870 0.152 0.000 1.046 261 L CA -0.466 54.470 54.840 0.161 0.000 0.805 261 L CB 1.347 43.502 42.059 0.161 0.000 1.193 261 L HN 0.450 nan 8.230 nan 0.000 0.426 262 L N 2.866 124.178 121.223 0.147 0.000 2.475 262 L HA 0.180 4.520 4.340 0.001 0.000 0.250 262 L C 0.519 177.490 176.870 0.168 0.000 1.224 262 L CA 0.657 55.584 54.840 0.145 0.000 0.821 262 L CB 0.396 42.558 42.059 0.171 0.000 1.141 262 L HN 0.615 nan 8.230 nan 0.000 0.494 263 D N -1.393 119.083 120.400 0.127 0.000 3.300 263 D HA 0.352 4.992 4.640 0.001 0.000 0.214 263 D C 0.321 176.649 176.300 0.046 0.000 1.227 263 D CA 0.552 54.652 54.000 0.168 0.000 1.341 263 D CB 0.197 41.072 40.800 0.126 0.000 0.921 263 D HN 0.497 nan 8.370 nan 0.000 0.175 264 G N -1.092 107.617 108.800 -0.152 0.000 3.008 264 G HA2 0.226 4.186 3.960 0.001 0.000 0.181 264 G HA3 0.226 4.186 3.960 0.001 0.000 0.181 264 G C 0.413 174.554 174.900 -1.264 0.000 1.309 264 G CA -0.311 44.455 45.100 -0.556 0.000 1.009 264 G HN 0.354 nan 8.290 nan 0.000 0.584 265 F N -0.390 118.940 119.950 -1.032 0.000 2.120 265 F HA -0.108 4.419 4.527 0.001 0.000 0.300 265 F C 2.396 177.956 175.800 -0.399 0.000 1.095 265 F CA 1.092 58.656 58.000 -0.728 0.000 1.249 265 F CB 0.186 39.047 39.000 -0.231 0.000 0.995 265 F HN 0.047 nan 8.300 nan 0.000 0.480 266 L N 0.210 121.244 121.223 -0.314 0.000 2.046 266 L HA -0.211 4.130 4.340 0.001 0.000 0.208 266 L C 2.809 179.522 176.870 -0.263 0.000 1.077 266 L CA 2.200 56.875 54.840 -0.275 0.000 0.747 266 L CB -1.647 40.352 42.059 -0.101 0.000 0.896 266 L HN 0.395 nan 8.230 nan 0.000 0.432 267 S N -1.279 114.262 115.700 -0.265 0.000 2.406 267 S HA -0.194 4.276 4.470 0.001 0.000 0.228 267 S C 2.056 176.617 174.600 -0.066 0.000 1.020 267 S CA 0.670 58.786 58.200 -0.139 0.000 0.965 267 S CB -0.776 62.380 63.200 -0.073 0.000 0.798 267 S HN 0.506 nan 8.310 nan 0.000 0.488 268 Y N 2.158 122.370 120.300 -0.148 0.000 2.181 268 Y HA -0.087 4.463 4.550 0.001 0.000 0.288 268 Y C 3.160 178.941 175.900 -0.198 0.000 1.146 268 Y CA 0.603 58.604 58.100 -0.165 0.000 1.164 268 Y CB -0.683 37.683 38.460 -0.156 0.000 0.982 268 Y HN 0.268 nan 8.280 nan 0.000 0.515 269 S N 0.585 116.174 115.700 -0.185 0.000 2.359 269 S HA -0.298 4.173 4.470 0.001 0.000 0.223 269 S C 2.322 176.893 174.600 -0.049 0.000 1.039 269 S CA 1.305 59.403 58.200 -0.169 0.000 1.042 269 S CB -0.653 62.376 63.200 -0.285 0.000 0.915 269 S HN 0.557 nan 8.310 nan 0.000 0.439 270 A N 1.231 124.019 122.820 -0.053 0.000 1.969 270 A HA 0.191 4.512 4.320 0.001 0.000 0.218 270 A C 2.306 179.867 177.584 -0.039 0.000 1.169 270 A CA 1.573 53.599 52.037 -0.020 0.000 0.635 270 A CB -0.909 18.083 19.000 -0.013 0.000 0.810 270 A HN 0.514 nan 8.150 nan 0.000 0.445 271 A N -0.058 122.741 122.820 -0.037 0.000 1.898 271 A HA -0.026 4.295 4.320 0.001 0.000 0.216 271 A C 2.136 179.642 177.584 -0.129 0.000 1.181 271 A CA 1.405 53.414 52.037 -0.047 0.000 0.620 271 A CB -0.589 18.411 19.000 0.000 0.000 0.819 271 A HN 0.464 nan 8.150 nan 0.000 0.442 272 L N -0.713 120.398 121.223 -0.186 0.000 2.012 272 L HA -0.245 4.096 4.340 0.001 0.000 0.210 272 L C 3.126 179.565 176.870 -0.718 0.000 1.073 272 L CA 1.224 55.819 54.840 -0.408 0.000 0.748 272 L CB -0.581 41.250 42.059 -0.380 0.000 0.891 272 L HN 0.455 nan 8.230 nan 0.000 0.431 273 A N -0.087 122.419 122.820 -0.524 0.000 1.877 273 A HA -0.179 4.142 4.320 0.001 0.000 0.216 273 A C 2.538 180.006 177.584 -0.194 0.000 1.186 273 A CA 1.778 53.614 52.037 -0.335 0.000 0.620 273 A CB -0.810 18.234 19.000 0.073 0.000 0.822 273 A HN 0.406 nan 8.150 nan 0.000 0.443 274 A N -0.979 121.764 122.820 -0.128 0.000 1.908 274 A HA -0.206 4.114 4.320 0.001 0.000 0.218 274 A C 2.290 179.818 177.584 -0.094 0.000 1.181 274 A CA 1.805 53.795 52.037 -0.079 0.000 0.627 274 A CB -1.312 17.657 19.000 -0.051 0.000 0.818 274 A HN 0.619 nan 8.150 nan 0.000 0.445 275 C N -1.425 117.793 119.300 -0.137 0.000 2.435 275 C HA -0.034 4.426 4.460 0.001 0.000 0.279 275 C C 2.792 177.706 174.990 -0.127 0.000 1.321 275 C CA 1.300 60.248 59.018 -0.117 0.000 1.752 275 C CB -0.942 26.727 27.740 -0.118 0.000 1.959 275 C HN 0.749 nan 8.230 nan 0.000 0.500 276 Q N 1.014 120.688 119.800 -0.210 0.000 2.123 276 Q HA 0.015 4.356 4.340 0.001 0.000 0.199 276 Q C 1.817 177.786 176.000 -0.051 0.000 0.966 276 Q CA 1.639 57.351 55.803 -0.150 0.000 0.845 276 Q CB -0.354 28.251 28.738 -0.222 0.000 0.907 276 Q HN 0.668 nan 8.270 nan 0.000 0.439 277 I N -0.359 120.182 120.570 -0.048 0.000 2.286 277 I HA -0.030 4.141 4.170 0.001 0.000 0.245 277 I C 0.371 176.482 176.117 -0.010 0.000 1.104 277 I CA 0.862 62.156 61.300 -0.009 0.000 1.397 277 I CB 0.082 38.081 38.000 -0.002 0.000 1.072 277 I HN 0.149 nan 8.210 nan 0.000 0.417 278 A N -0.071 122.738 122.820 -0.019 0.000 2.684 278 A HA 0.458 4.779 4.320 0.001 0.000 0.289 278 A C -2.184 175.397 177.584 -0.004 0.000 1.139 278 A CA -0.849 51.184 52.037 -0.007 0.000 0.793 278 A CB 0.302 19.300 19.000 -0.003 0.000 1.334 278 A HN -0.123 nan 8.150 nan 0.000 0.408 279 P HA -0.137 nan 4.420 nan 0.000 0.219 279 P C 1.631 178.943 177.300 0.020 0.000 1.146 279 P CA 1.795 64.891 63.100 -0.005 0.000 0.808 279 P CB 0.229 31.924 31.700 -0.008 0.000 0.779 280 A N -0.596 122.247 122.820 0.038 0.000 2.186 280 A HA -0.135 4.186 4.320 0.001 0.000 0.219 280 A C 2.228 179.906 177.584 0.157 0.000 1.159 280 A CA 1.302 53.388 52.037 0.082 0.000 0.680 280 A CB -1.579 17.468 19.000 0.079 0.000 0.787 280 A HN 0.093 nan 8.150 nan 0.000 0.467 281 V N -0.487 119.493 119.914 0.109 0.000 2.548 281 V HA -0.179 3.941 4.120 0.001 0.000 0.249 281 V C 2.572 178.773 176.094 0.177 0.000 1.055 281 V CA 1.880 64.273 62.300 0.154 0.000 1.065 281 V CB -0.669 31.187 31.823 0.055 0.000 0.681 281 V HN 0.600 nan 8.190 nan 0.000 0.462 282 R N 1.563 122.105 120.500 0.071 0.000 2.168 282 R HA -0.181 4.160 4.340 0.001 0.000 0.242 282 R C -0.276 176.021 176.300 -0.006 0.000 1.123 282 R CA 2.699 58.810 56.100 0.018 0.000 0.928 282 R CB -2.126 28.163 30.300 -0.017 0.000 0.873 282 R HN 0.416 nan 8.270 nan 0.000 0.434 283 P HA -0.120 nan 4.420 nan 0.000 0.226 283 P C 0.542 177.651 177.300 -0.318 0.000 1.146 283 P CA 1.318 64.282 63.100 -0.226 0.000 0.773 283 P CB -0.217 31.275 31.700 -0.346 0.000 0.772 284 Y N -1.535 118.771 120.300 0.011 0.000 2.510 284 Y HA 0.138 4.688 4.550 0.001 0.000 0.273 284 Y C 1.300 177.223 175.900 0.039 0.000 1.119 284 Y CA -0.493 57.624 58.100 0.027 0.000 1.286 284 Y CB -0.392 38.085 38.460 0.029 0.000 1.061 284 Y HN -0.155 nan 8.280 nan 0.000 0.542 285 L N 1.286 122.592 121.223 0.138 0.000 2.416 285 L HA 0.167 4.507 4.340 0.001 0.000 0.272 285 L C -0.359 176.555 176.870 0.073 0.000 1.161 285 L CA 0.111 55.010 54.840 0.097 0.000 0.845 285 L CB 0.269 42.361 42.059 0.055 0.000 1.119 285 L HN 0.041 nan 8.230 nan 0.000 0.464 286 I N 5.477 126.103 120.570 0.094 0.000 2.497 286 I HA 0.309 4.479 4.170 0.001 0.000 0.284 286 I C -2.260 173.914 176.117 0.095 0.000 1.060 286 I CA -1.931 59.433 61.300 0.106 0.000 1.071 286 I CB 1.998 40.099 38.000 0.169 0.000 1.216 286 I HN 0.439 nan 8.210 nan 0.000 0.442 287 P HA 0.068 nan 4.420 nan 0.000 0.269 287 P C 0.143 177.488 177.300 0.075 0.000 1.215 287 P CA 0.051 63.129 63.100 -0.037 0.000 0.780 287 P CB 1.286 32.843 31.700 -0.240 0.000 0.898 288 S N 0.929 116.721 115.700 0.154 0.000 3.049 288 S HA 0.134 4.604 4.470 0.001 0.000 0.182 288 S C 0.784 175.577 174.600 0.322 0.000 0.725 288 S CA -0.072 58.302 58.200 0.289 0.000 0.811 288 S CB -0.596 62.803 63.200 0.331 0.000 0.801 288 S HN 0.758 nan 8.310 nan 0.000 0.627 289 H N -0.302 118.877 119.070 0.182 0.000 2.824 289 H HA 0.627 5.183 4.556 0.001 0.000 0.345 289 H C -1.899 173.551 175.328 0.203 0.000 1.252 289 H CA -1.281 54.885 56.048 0.197 0.000 1.246 289 H CB 0.775 30.648 29.762 0.185 0.000 1.908 289 H HN 0.380 nan 8.280 nan 0.000 0.601 290 F N 1.912 121.803 119.950 -0.098 0.000 2.308 290 F HA 0.247 4.775 4.527 0.001 0.000 0.370 290 F C 0.620 176.362 175.800 -0.095 0.000 1.100 290 F CA -0.488 57.386 58.000 -0.211 0.000 1.108 290 F CB 0.727 39.434 39.000 -0.490 0.000 1.293 290 F HN 0.602 nan 8.300 nan 0.000 0.478 291 S N 3.896 119.668 115.700 0.120 0.000 2.552 291 S HA 0.258 4.728 4.470 0.001 0.000 0.289 291 S C 1.318 176.077 174.600 0.266 0.000 1.304 291 S CA 0.164 58.473 58.200 0.182 0.000 1.063 291 S CB 0.737 63.983 63.200 0.076 0.000 0.848 291 S HN 0.834 nan 8.310 nan 0.000 0.499 292 A N 3.464 126.394 122.820 0.185 0.000 2.239 292 A HA 0.144 4.465 4.320 0.001 0.000 0.209 292 A C 0.792 178.396 177.584 0.034 0.000 1.171 292 A CA 0.376 52.475 52.037 0.104 0.000 0.768 292 A CB -0.430 18.615 19.000 0.076 0.000 0.790 292 A HN 0.870 nan 8.150 nan 0.000 0.478 293 E N 0.474 120.669 120.200 -0.010 0.000 2.415 293 E HA 0.099 4.449 4.350 0.001 0.000 0.263 293 E C 1.196 177.663 176.600 -0.222 0.000 0.995 293 E CA 0.181 56.468 56.400 -0.188 0.000 0.915 293 E CB 0.662 30.133 29.700 -0.382 0.000 0.951 293 E HN 0.351 nan 8.360 nan 0.000 0.449 294 K N 3.031 123.291 120.400 -0.233 0.000 2.089 294 K HA -0.191 4.130 4.320 0.001 0.000 0.210 294 K C 1.436 177.930 176.600 -0.176 0.000 1.048 294 K CA 1.846 58.036 56.287 -0.163 0.000 0.926 294 K CB -0.396 32.019 32.500 -0.142 0.000 0.714 294 K HN 0.625 nan 8.250 nan 0.000 0.448 295 G N -0.593 107.965 108.800 -0.403 0.000 2.848 295 G HA2 0.017 3.978 3.960 0.001 0.000 0.208 295 G HA3 0.017 3.978 3.960 0.001 0.000 0.208 295 G C 1.293 176.216 174.900 0.038 0.000 1.152 295 G CA 0.489 45.459 45.100 -0.217 0.000 0.789 295 G HN 0.436 nan 8.290 nan 0.000 0.531 296 A N 1.174 123.996 122.820 0.003 0.000 1.865 296 A HA 0.007 4.327 4.320 0.001 0.000 0.217 296 A C 2.731 180.342 177.584 0.046 0.000 1.191 296 A CA 2.673 54.844 52.037 0.223 0.000 0.623 296 A CB -0.829 18.330 19.000 0.266 0.000 0.826 296 A HN 0.522 nan 8.150 nan 0.000 0.444 297 R N -0.267 120.316 120.500 0.138 0.000 2.091 297 R HA -0.054 4.287 4.340 0.001 0.000 0.238 297 R C 2.082 178.425 176.300 0.072 0.000 1.136 297 R CA 1.842 58.019 56.100 0.128 0.000 0.959 297 R CB -1.479 28.967 30.300 0.243 0.000 0.856 297 R HN 0.645 nan 8.270 nan 0.000 0.437 298 I N 0.615 121.250 120.570 0.108 0.000 2.179 298 I HA -0.230 3.941 4.170 0.001 0.000 0.242 298 I C 3.113 179.318 176.117 0.147 0.000 1.088 298 I CA 1.537 62.918 61.300 0.135 0.000 1.357 298 I CB -0.320 37.736 38.000 0.093 0.000 1.051 298 I HN 0.474 nan 8.210 nan 0.000 0.409 299 A N 0.613 123.506 122.820 0.122 0.000 1.877 299 A HA -0.172 4.149 4.320 0.001 0.000 0.216 299 A C 2.266 179.816 177.584 -0.056 0.000 1.186 299 A CA 1.550 53.639 52.037 0.086 0.000 0.620 299 A CB -0.958 18.185 19.000 0.238 0.000 0.822 299 A HN 0.399 nan 8.150 nan 0.000 0.443 300 L N -0.797 120.276 121.223 -0.249 0.000 2.141 300 L HA -0.148 4.193 4.340 0.001 0.000 0.209 300 L C 3.021 179.783 176.870 -0.180 0.000 1.094 300 L CA 0.868 55.472 54.840 -0.394 0.000 0.763 300 L CB -0.483 41.182 42.059 -0.656 0.000 0.908 300 L HN 0.428 nan 8.230 nan 0.000 0.437 301 A N -0.774 122.014 122.820 -0.053 0.000 1.902 301 A HA -0.220 4.100 4.320 0.001 0.000 0.217 301 A C 2.147 179.684 177.584 -0.077 0.000 1.181 301 A CA 1.385 53.404 52.037 -0.030 0.000 0.623 301 A CB -0.801 18.221 19.000 0.037 0.000 0.818 301 A HN 0.450 nan 8.150 nan 0.000 0.443 302 H N -1.543 117.490 119.070 -0.061 0.000 2.457 302 H HA -0.031 4.525 4.556 0.001 0.000 0.294 302 H C 1.465 176.745 175.328 -0.080 0.000 1.064 302 H CA 1.176 57.194 56.048 -0.049 0.000 1.330 302 H CB 0.082 29.833 29.762 -0.018 0.000 1.395 302 H HN 0.293 nan 8.280 nan 0.000 0.541 303 L N 0.235 121.450 121.223 -0.013 0.000 2.418 303 L HA 0.025 4.366 4.340 0.001 0.000 0.218 303 L C 1.044 177.854 176.870 -0.100 0.000 1.125 303 L CA 0.742 55.535 54.840 -0.079 0.000 0.835 303 L CB -0.383 41.594 42.059 -0.137 0.000 0.953 303 L HN 0.052 nan 8.230 nan 0.000 0.454 304 S N -0.057 115.579 115.700 -0.108 0.000 3.749 304 S HA -0.207 4.263 4.470 0.001 0.000 0.348 304 S C 0.372 174.902 174.600 -0.118 0.000 1.045 304 S CA 0.641 58.778 58.200 -0.105 0.000 1.051 304 S CB -1.007 62.141 63.200 -0.087 0.000 0.898 304 S HN 0.381 nan 8.310 nan 0.000 0.472 305 M N 0.820 120.321 119.600 -0.165 0.000 2.528 305 M HA 0.585 5.066 4.480 0.001 0.000 0.321 305 M C -0.062 176.108 176.300 -0.218 0.000 1.153 305 M CA -0.050 55.132 55.300 -0.196 0.000 0.951 305 M CB 2.074 34.524 32.600 -0.249 0.000 1.705 305 M HN 0.265 nan 8.290 nan 0.000 0.451 306 E N 2.894 122.974 120.200 -0.200 0.000 2.267 306 E HA 0.557 4.907 4.350 0.001 0.000 0.248 306 E C -2.963 173.510 176.600 -0.212 0.000 0.899 306 E CA -1.976 54.340 56.400 -0.139 0.000 0.764 306 E CB 0.512 30.188 29.700 -0.041 0.000 1.227 306 E HN 0.348 nan 8.360 nan 0.000 0.421 307 P HA 0.099 nan 4.420 nan 0.000 0.268 307 P C 0.043 177.347 177.300 0.007 0.000 1.208 307 P CA -0.084 62.931 63.100 -0.142 0.000 0.777 307 P CB 0.524 32.205 31.700 -0.033 0.000 0.875 308 Y N 0.308 120.732 120.300 0.206 0.000 2.243 308 Y HA 0.018 4.569 4.550 0.001 0.000 0.293 308 Y C 1.132 177.190 175.900 0.264 0.000 1.124 308 Y CA 0.957 59.173 58.100 0.192 0.000 1.159 308 Y CB -0.412 38.130 38.460 0.137 0.000 1.008 308 Y HN 0.150 nan 8.280 nan 0.000 0.527 309 L N 0.496 122.004 121.223 0.475 0.000 2.309 309 L HA 0.255 4.595 4.340 0.001 0.000 0.282 309 L C -1.075 176.127 176.870 0.553 0.000 1.036 309 L CA -0.828 54.275 54.840 0.439 0.000 0.806 309 L CB 0.678 42.952 42.059 0.358 0.000 1.220 309 L HN 0.140 nan 8.230 nan 0.000 0.429 310 H N 5.107 124.293 119.070 0.193 0.000 2.645 310 H HA 0.370 4.927 4.556 0.001 0.000 0.257 310 H C 0.358 175.761 175.328 0.125 0.000 1.269 310 H CA -0.319 55.822 56.048 0.155 0.000 1.409 310 H CB 0.815 30.614 29.762 0.061 0.000 1.434 310 H HN 0.382 nan 8.280 nan 0.000 0.505 311 M N 0.528 120.265 119.600 0.228 0.000 2.313 311 M HA 0.319 4.799 4.480 0.001 0.000 0.273 311 M C 1.096 177.465 176.300 0.114 0.000 1.049 311 M CA 0.220 55.606 55.300 0.144 0.000 1.004 311 M CB -0.152 32.505 32.600 0.095 0.000 1.461 311 M HN 0.599 nan 8.290 nan 0.000 0.514 312 A N 1.334 124.237 122.820 0.137 0.000 2.832 312 A HA -0.214 4.106 4.320 0.001 0.000 0.280 312 A C 0.271 177.924 177.584 0.115 0.000 1.464 312 A CA 0.705 52.807 52.037 0.108 0.000 0.804 312 A CB -2.314 16.722 19.000 0.060 0.000 1.020 312 A HN 0.542 nan 8.150 nan 0.000 0.563 313 M N -0.801 118.896 119.600 0.162 0.000 2.250 313 M HA 0.501 4.982 4.480 0.001 0.000 0.344 313 M C 1.263 177.674 176.300 0.186 0.000 1.150 313 M CA 0.561 55.926 55.300 0.108 0.000 1.147 313 M CB 0.806 33.372 32.600 -0.056 0.000 1.498 313 M HN 0.515 nan 8.290 nan 0.000 0.461 314 R N 1.762 122.331 120.500 0.116 0.000 2.470 314 R HA 0.181 4.522 4.340 0.001 0.000 0.354 314 R C -0.358 175.986 176.300 0.075 0.000 1.058 314 R CA -0.248 55.919 56.100 0.111 0.000 1.183 314 R CB -0.416 29.929 30.300 0.074 0.000 1.398 314 R HN 0.640 nan 8.270 nan 0.000 0.679 315 L N 0.162 121.423 121.223 0.064 0.000 2.316 315 L HA 0.493 4.834 4.340 0.001 0.000 0.207 315 L C 0.916 177.817 176.870 0.052 0.000 1.070 315 L CA 1.955 56.823 54.840 0.046 0.000 0.820 315 L CB 0.267 42.342 42.059 0.027 0.000 0.992 315 L HN 0.588 nan 8.230 nan 0.000 0.466 316 G N -0.208 108.630 108.800 0.064 0.000 2.527 316 G HA2 -0.267 3.694 3.960 0.001 0.000 0.227 316 G HA3 -0.267 3.694 3.960 0.001 0.000 0.227 316 G C 0.284 175.215 174.900 0.053 0.000 1.291 316 G CA 0.031 45.168 45.100 0.062 0.000 0.904 316 G HN 0.455 nan 8.290 nan 0.000 0.577 317 E N -1.542 118.690 120.200 0.052 0.000 3.799 317 E HA -0.244 4.106 4.350 0.001 0.000 0.320 317 E C 1.602 178.238 176.600 0.060 0.000 0.760 317 E CA 2.006 58.438 56.400 0.053 0.000 1.153 317 E CB -1.570 28.157 29.700 0.045 0.000 1.589 317 E HN 2.772 nan 8.360 nan 0.000 0.448 318 G N -0.266 108.573 108.800 0.066 0.000 2.141 318 G HA2 -0.356 3.604 3.960 0.001 0.000 0.231 318 G HA3 -0.356 3.604 3.960 0.001 0.000 0.231 318 G C 0.854 175.794 174.900 0.066 0.000 0.984 318 G CA 1.092 46.239 45.100 0.079 0.000 0.660 318 G HN 0.740 nan 8.290 nan 0.000 0.525 319 S N -0.402 115.322 115.700 0.040 0.000 2.368 319 S HA 0.075 4.546 4.470 0.001 0.000 0.225 319 S C 2.512 177.093 174.600 -0.031 0.000 1.030 319 S CA 1.781 59.984 58.200 0.004 0.000 0.999 319 S CB -0.743 62.447 63.200 -0.015 0.000 0.844 319 S HN 1.529 nan 8.310 nan 0.000 0.459 320 G N 1.701 110.453 108.800 -0.081 0.000 2.418 320 G HA2 0.071 4.032 3.960 0.001 0.000 0.217 320 G HA3 0.071 4.032 3.960 0.001 0.000 0.217 320 G C 1.681 176.640 174.900 0.098 0.000 1.158 320 G CA 0.885 45.891 45.100 -0.156 0.000 0.771 320 G HN 0.761 nan 8.290 nan 0.000 0.545 321 A N 1.389 124.294 122.820 0.141 0.000 1.873 321 A HA 0.137 4.458 4.320 0.001 0.000 0.218 321 A C 2.853 180.503 177.584 0.109 0.000 1.193 321 A CA 2.648 54.773 52.037 0.146 0.000 0.629 321 A CB -0.994 18.088 19.000 0.136 0.000 0.826 321 A HN 0.877 nan 8.150 nan 0.000 0.447 322 A N -0.825 122.043 122.820 0.080 0.000 1.902 322 A HA -0.058 4.262 4.320 0.001 0.000 0.217 322 A C 2.141 179.758 177.584 0.055 0.000 1.181 322 A CA 1.766 53.840 52.037 0.062 0.000 0.623 322 A CB -0.640 18.389 19.000 0.049 0.000 0.818 322 A HN 0.708 nan 8.150 nan 0.000 0.443 323 L N -0.449 120.803 121.223 0.048 0.000 2.131 323 L HA -0.066 4.274 4.340 0.001 0.000 0.210 323 L C 2.518 179.432 176.870 0.074 0.000 1.092 323 L CA 2.039 56.906 54.840 0.045 0.000 0.759 323 L CB -0.443 41.625 42.059 0.016 0.000 0.903 323 L HN 0.333 nan 8.230 nan 0.000 0.435 324 A N -1.448 121.436 122.820 0.108 0.000 2.123 324 A HA -0.061 4.259 4.320 0.001 0.000 0.214 324 A C 2.170 179.805 177.584 0.085 0.000 1.152 324 A CA 0.942 53.057 52.037 0.130 0.000 0.728 324 A CB -0.479 18.651 19.000 0.216 0.000 0.814 324 A HN 0.482 nan 8.150 nan 0.000 0.464 325 M N -0.042 119.600 119.600 0.070 0.000 2.108 325 M HA -0.158 4.323 4.480 0.001 0.000 0.257 325 M C -0.686 175.629 176.300 0.024 0.000 1.071 325 M CA 1.990 57.317 55.300 0.045 0.000 1.093 325 M CB -1.377 31.246 32.600 0.038 0.000 1.345 325 M HN 0.179 nan 8.290 nan 0.000 0.403 326 P HA -0.092 nan 4.420 nan 0.000 0.218 326 P C 1.441 178.738 177.300 -0.006 0.000 1.149 326 P CA 1.265 64.371 63.100 0.011 0.000 0.817 326 P CB -0.210 31.499 31.700 0.015 0.000 0.785 327 I N -1.002 119.557 120.570 -0.018 0.000 2.163 327 I HA -0.221 3.950 4.170 0.001 0.000 0.243 327 I C 2.161 178.228 176.117 -0.083 0.000 1.085 327 I CA 1.423 62.677 61.300 -0.077 0.000 1.347 327 I CB -0.693 37.231 38.000 -0.126 0.000 1.044 327 I HN -0.170 nan 8.210 nan 0.000 0.408 328 V N 0.821 120.708 119.914 -0.046 0.000 2.287 328 V HA -0.273 3.847 4.120 0.001 0.000 0.248 328 V C 2.366 178.455 176.094 -0.009 0.000 1.053 328 V CA 1.909 64.193 62.300 -0.025 0.000 1.027 328 V CB -0.814 31.015 31.823 0.009 0.000 0.646 328 V HN 0.458 nan 8.190 nan 0.000 0.447 329 E N 0.650 120.851 120.200 0.001 0.000 2.118 329 E HA -0.224 4.127 4.350 0.001 0.000 0.195 329 E C 2.366 178.981 176.600 0.025 0.000 0.992 329 E CA 1.366 57.776 56.400 0.016 0.000 0.804 329 E CB -0.372 29.336 29.700 0.013 0.000 0.741 329 E HN 0.618 nan 8.360 nan 0.000 0.458 330 A N 2.033 124.856 122.820 0.005 0.000 1.883 330 A HA -0.166 4.155 4.320 0.001 0.000 0.217 330 A C 2.509 180.106 177.584 0.022 0.000 1.186 330 A CA 2.045 54.086 52.037 0.007 0.000 0.624 330 A CB -0.739 18.248 19.000 -0.021 0.000 0.822 330 A HN 0.302 nan 8.150 nan 0.000 0.444 331 A N -1.106 121.716 122.820 0.002 0.000 1.940 331 A HA -0.174 4.146 4.320 0.001 0.000 0.219 331 A C 2.323 179.951 177.584 0.074 0.000 1.176 331 A CA 1.784 53.832 52.037 0.019 0.000 0.631 331 A CB -1.246 17.742 19.000 -0.019 0.000 0.814 331 A HN 0.635 nan 8.150 nan 0.000 0.446 332 C N -1.179 118.171 119.300 0.083 0.000 2.462 332 C HA 0.111 4.571 4.460 0.001 0.000 0.278 332 C C 3.328 178.483 174.990 0.276 0.000 1.253 332 C CA 0.666 59.788 59.018 0.173 0.000 1.713 332 C CB -1.368 26.467 27.740 0.159 0.000 2.049 332 C HN 0.718 nan 8.230 nan 0.000 0.477 333 A N 0.706 123.635 122.820 0.182 0.000 1.917 333 A HA -0.289 4.032 4.320 0.001 0.000 0.219 333 A C 2.225 179.901 177.584 0.153 0.000 1.182 333 A CA 2.290 54.426 52.037 0.165 0.000 0.633 333 A CB -0.827 18.227 19.000 0.091 0.000 0.819 333 A HN 0.684 nan 8.150 nan 0.000 0.448 334 M N -1.662 118.008 119.600 0.116 0.000 2.065 334 M HA -0.188 4.292 4.480 0.001 0.000 0.259 334 M C 2.145 178.505 176.300 0.100 0.000 1.071 334 M CA 2.625 57.975 55.300 0.083 0.000 1.109 334 M CB -0.430 32.205 32.600 0.058 0.000 1.313 334 M HN 0.416 nan 8.290 nan 0.000 0.408 335 F N 0.672 120.601 119.950 -0.034 0.000 2.120 335 F HA -0.307 4.221 4.527 0.000 0.000 0.300 335 F C 2.297 178.051 175.800 -0.077 0.000 1.095 335 F CA 2.157 60.102 58.000 -0.092 0.000 1.249 335 F CB -0.363 38.474 39.000 -0.273 0.000 0.995 335 F HN 0.347 nan 8.300 nan 0.000 0.480 336 H N -0.989 118.264 119.070 0.305 0.000 2.431 336 H HA 0.121 4.678 4.556 0.001 0.000 0.295 336 H C 1.364 176.745 175.328 0.088 0.000 1.038 336 H CA 1.486 57.650 56.048 0.192 0.000 1.360 336 H CB -0.437 29.443 29.762 0.197 0.000 1.433 336 H HN 0.430 nan 8.280 nan 0.000 0.536 337 N N 0.063 118.874 118.700 0.185 0.000 2.299 337 N HA 0.090 4.831 4.740 0.001 0.000 0.187 337 N C 0.232 175.769 175.510 0.044 0.000 1.099 337 N CA -0.175 52.937 53.050 0.103 0.000 0.867 337 N CB 0.675 39.215 38.487 0.089 0.000 0.974 337 N HN 0.064 nan 8.380 nan 0.000 0.477 338 M N 1.049 120.656 119.600 0.012 0.000 2.241 338 M HA 0.180 4.660 4.480 0.001 0.000 0.335 338 M C 1.057 177.328 176.300 -0.048 0.000 1.122 338 M CA -0.320 54.963 55.300 -0.029 0.000 1.164 338 M CB 0.647 33.210 32.600 -0.062 0.000 1.459 338 M HN 0.059 nan 8.290 nan 0.000 0.461 339 G N 1.286 110.059 108.800 -0.045 0.000 2.616 339 G HA2 0.345 4.305 3.960 0.001 0.000 0.268 339 G HA3 0.345 4.305 3.960 0.001 0.000 0.268 339 G C -0.762 174.089 174.900 -0.081 0.000 1.213 339 G CA -0.612 44.460 45.100 -0.047 0.000 0.926 339 G HN 0.751 nan 8.290 nan 0.000 0.523 340 E N 0.083 120.240 120.200 -0.072 0.000 2.191 340 E HA 0.280 4.631 4.350 0.001 0.000 0.274 340 E C 0.906 177.467 176.600 -0.064 0.000 0.948 340 E CA -0.725 55.621 56.400 -0.089 0.000 0.802 340 E CB 2.526 32.175 29.700 -0.083 0.000 1.137 340 E HN 0.287 nan 8.360 nan 0.000 0.397 341 L N 1.643 122.824 121.223 -0.070 0.000 1.990 341 L HA -0.313 4.028 4.340 0.001 0.000 0.213 341 L C 2.428 179.275 176.870 -0.038 0.000 1.072 341 L CA 2.090 56.899 54.840 -0.051 0.000 0.755 341 L CB -0.502 41.526 42.059 -0.052 0.000 0.889 341 L HN 0.751 nan 8.230 nan 0.000 0.432 342 A N -0.289 122.508 122.820 -0.038 0.000 1.917 342 A HA -0.244 4.076 4.320 0.001 0.000 0.219 342 A C 2.446 180.016 177.584 -0.023 0.000 1.182 342 A CA 1.927 53.948 52.037 -0.027 0.000 0.633 342 A CB -0.866 18.119 19.000 -0.025 0.000 0.819 342 A HN 0.460 nan 8.150 nan 0.000 0.448 343 A N -1.225 121.580 122.820 -0.025 0.000 2.070 343 A HA 0.037 4.357 4.320 0.001 0.000 0.220 343 A C 2.101 179.675 177.584 -0.018 0.000 1.159 343 A CA 1.766 53.792 52.037 -0.019 0.000 0.656 343 A CB -0.398 18.590 19.000 -0.020 0.000 0.800 343 A HN 0.410 nan 8.150 nan 0.000 0.453 344 S N -0.902 114.786 115.700 -0.021 0.000 2.540 344 S HA 0.134 4.605 4.470 0.001 0.000 0.218 344 S C 0.235 174.825 174.600 -0.016 0.000 0.977 344 S CA 0.051 58.240 58.200 -0.018 0.000 0.918 344 S CB -0.334 62.854 63.200 -0.020 0.000 0.806 344 S HN 0.770 nan 8.310 nan 0.000 0.496 345 N N 0.943 119.634 118.700 -0.016 0.000 2.780 345 N HA -0.131 4.610 4.740 0.001 0.000 0.248 345 N C -0.966 174.535 175.510 -0.015 0.000 1.102 345 N CA 0.315 53.356 53.050 -0.014 0.000 0.697 345 N CB -1.161 37.319 38.487 -0.011 0.000 1.028 345 N HN 0.405 nan 8.380 nan 0.000 0.554 346 I N 0.853 121.412 120.570 -0.018 0.000 2.354 346 I HA 0.379 4.550 4.170 0.001 0.000 0.292 346 I C 0.190 176.296 176.117 -0.019 0.000 0.989 346 I CA -0.982 60.307 61.300 -0.019 0.000 1.188 346 I CB 1.457 39.444 38.000 -0.021 0.000 1.342 346 I HN -0.213 nan 8.210 nan 0.000 0.457 347 V N 7.437 127.341 119.914 -0.016 0.000 2.409 347 V HA 0.475 4.596 4.120 0.001 0.000 0.291 347 V C -0.082 176.003 176.094 -0.015 0.000 1.020 347 V CA -0.552 61.738 62.300 -0.016 0.000 0.848 347 V CB 1.673 33.489 31.823 -0.013 0.000 0.990 347 V HN 0.492 nan 8.190 nan 0.000 0.430 348 L N 5.603 126.816 121.223 -0.016 0.000 2.334 348 L HA 0.654 4.994 4.340 0.001 0.000 0.276 348 L C -1.620 175.242 176.870 -0.013 0.000 1.014 348 L CA -1.562 53.269 54.840 -0.015 0.000 0.815 348 L CB 1.483 43.532 42.059 -0.017 0.000 1.268 348 L HN 0.499 nan 8.230 nan 0.000 0.428 349 P HA 0.000 nan 4.420 nan 0.000 0.216 349 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 349 P CB 0.000 31.696 31.700 -0.007 0.000 0.726