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 1jho_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 54.834 54.840 -0.009 0.000 0.813 4 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 5 H N -0.027 119.040 119.070 -0.005 0.000 2.421 5 H HA 0.366 4.922 4.556 0.001 0.000 0.298 5 H C 1.892 177.217 175.328 -0.006 0.000 1.087 5 H CA 2.758 58.804 56.048 -0.003 0.000 1.330 5 H CB -0.641 29.120 29.762 -0.001 0.000 1.388 5 H HN 0.647 nan 8.280 nan 0.000 0.526 6 A N 0.731 123.547 122.820 -0.007 0.000 1.845 6 A HA 0.073 4.393 4.320 0.001 0.000 0.215 6 A C 2.629 180.205 177.584 -0.014 0.000 1.195 6 A CA 1.846 53.877 52.037 -0.009 0.000 0.616 6 A CB -0.924 18.070 19.000 -0.010 0.000 0.832 6 A HN 0.809 nan 8.150 nan 0.000 0.443 7 L N 0.128 121.340 121.223 -0.018 0.000 2.010 7 L HA -0.247 4.094 4.340 0.001 0.000 0.219 7 L C 2.280 179.133 176.870 -0.027 0.000 1.077 7 L CA 2.454 57.278 54.840 -0.027 0.000 0.773 7 L CB -0.686 41.355 42.059 -0.029 0.000 0.892 7 L HN 0.421 nan 8.230 nan 0.000 0.436 8 L N -0.693 120.519 121.223 -0.020 0.000 2.083 8 L HA -0.189 4.151 4.340 0.001 0.000 0.209 8 L C 2.871 179.736 176.870 -0.009 0.000 1.083 8 L CA 1.740 56.571 54.840 -0.015 0.000 0.752 8 L CB -0.831 41.223 42.059 -0.008 0.000 0.899 8 L HN 0.406 nan 8.230 nan 0.000 0.433 9 R N 0.554 121.050 120.500 -0.007 0.000 2.081 9 R HA -0.174 4.167 4.340 0.001 0.000 0.235 9 R C 1.078 177.376 176.300 -0.003 0.000 1.131 9 R CA 1.873 57.972 56.100 -0.003 0.000 0.960 9 R CB -0.187 30.111 30.300 -0.002 0.000 0.856 9 R HN 0.334 nan 8.270 nan 0.000 0.436 10 D N 0.581 120.975 120.400 -0.010 0.000 2.336 10 D HA 0.063 4.703 4.640 0.001 0.000 0.229 10 D C 0.241 176.531 176.300 -0.017 0.000 1.061 10 D CA 0.284 54.277 54.000 -0.012 0.000 0.875 10 D CB -0.017 40.773 40.800 -0.017 0.000 0.904 10 D HN 0.284 nan 8.370 nan 0.000 0.525 11 I N 3.208 123.769 120.570 -0.016 0.000 2.587 11 I HA 0.021 4.191 4.170 0.001 0.000 0.284 11 I C -1.808 174.328 176.117 0.032 0.000 1.134 11 I CA -1.357 59.929 61.300 -0.023 0.000 1.410 11 I CB 0.351 38.343 38.000 -0.014 0.000 1.392 11 I HN -0.230 nan 8.210 nan 0.000 0.545 12 P HA 0.222 nan 4.420 nan 0.000 0.275 12 P C -0.636 176.778 177.300 0.189 0.000 1.228 12 P CA -0.464 62.697 63.100 0.100 0.000 0.786 12 P CB 0.824 32.582 31.700 0.096 0.000 0.927 13 A N 3.916 126.805 122.820 0.116 0.000 2.304 13 A HA 0.577 4.897 4.320 0.001 0.000 0.271 13 A C -2.114 175.512 177.584 0.071 0.000 1.091 13 A CA -1.261 50.827 52.037 0.085 0.000 0.812 13 A CB -1.203 17.821 19.000 0.039 0.000 1.056 13 A HN 0.426 nan 8.150 nan 0.000 0.489 14 P HA 0.169 nan 4.420 nan 0.000 0.274 14 P C -0.955 176.336 177.300 -0.016 0.000 1.231 14 P CA -0.221 62.849 63.100 -0.051 0.000 0.790 14 P CB 0.470 32.083 31.700 -0.145 0.000 0.951 15 D N 1.540 121.935 120.400 -0.009 0.000 2.453 15 D HA 0.219 4.859 4.640 0.001 0.000 0.223 15 D C 1.183 177.477 176.300 -0.010 0.000 1.183 15 D CA -0.272 53.727 54.000 -0.001 0.000 0.933 15 D CB 0.346 41.150 40.800 0.007 0.000 1.038 15 D HN 0.269 nan 8.370 nan 0.000 0.513 16 A N 4.256 127.071 122.820 -0.009 0.000 1.978 16 A HA -0.190 4.131 4.320 0.001 0.000 0.220 16 A C 1.939 179.522 177.584 -0.000 0.000 1.170 16 A CA 1.059 53.091 52.037 -0.008 0.000 0.636 16 A CB -0.301 18.695 19.000 -0.006 0.000 0.810 16 A HN 0.608 nan 8.150 nan 0.000 0.448 17 E N 0.412 120.614 120.200 0.003 0.000 2.051 17 E HA -0.153 4.197 4.350 0.001 0.000 0.192 17 E C 2.230 178.836 176.600 0.011 0.000 0.991 17 E CA 1.330 57.735 56.400 0.009 0.000 0.799 17 E CB -0.347 29.359 29.700 0.010 0.000 0.748 17 E HN 0.477 nan 8.360 nan 0.000 0.449 18 A N 0.993 123.815 122.820 0.005 0.000 1.902 18 A HA -0.166 4.155 4.320 0.001 0.000 0.217 18 A C 2.377 179.961 177.584 0.000 0.000 1.181 18 A CA 1.893 53.930 52.037 0.001 0.000 0.623 18 A CB -0.561 18.431 19.000 -0.013 0.000 0.818 18 A HN 0.299 nan 8.150 nan 0.000 0.443 19 M N -0.426 119.170 119.600 -0.007 0.000 2.117 19 M HA -0.142 4.339 4.480 0.001 0.000 0.262 19 M C 2.513 178.826 176.300 0.023 0.000 1.065 19 M CA 1.467 56.764 55.300 -0.004 0.000 1.114 19 M CB -0.466 32.124 32.600 -0.016 0.000 1.361 19 M HN 0.461 nan 8.290 nan 0.000 0.408 20 A N 0.528 123.362 122.820 0.023 0.000 1.902 20 A HA -0.150 4.170 4.320 0.001 0.000 0.217 20 A C 2.202 179.820 177.584 0.056 0.000 1.181 20 A CA 1.561 53.618 52.037 0.033 0.000 0.623 20 A CB -0.611 18.403 19.000 0.024 0.000 0.818 20 A HN 0.420 nan 8.150 nan 0.000 0.443 21 R N -1.381 119.155 120.500 0.060 0.000 2.096 21 R HA -0.086 4.255 4.340 0.001 0.000 0.235 21 R C 2.319 178.714 176.300 0.158 0.000 1.127 21 R CA 1.677 57.830 56.100 0.088 0.000 0.968 21 R CB -0.632 29.711 30.300 0.071 0.000 0.861 21 R HN 0.510 nan 8.270 nan 0.000 0.440 22 T N 0.547 115.196 114.554 0.158 0.000 2.708 22 T HA -0.193 4.158 4.350 0.001 0.000 0.266 22 T C 1.691 176.565 174.700 0.291 0.000 1.037 22 T CA 1.505 63.784 62.100 0.299 0.000 1.146 22 T CB -0.090 68.838 68.868 0.100 0.000 0.865 22 T HN 0.160 nan 8.240 nan 0.000 0.435 23 Q N 1.176 121.067 119.800 0.152 0.000 2.045 23 Q HA -0.153 4.187 4.340 0.001 0.000 0.206 23 Q C 2.531 178.586 176.000 0.092 0.000 0.991 23 Q CA 2.907 58.774 55.803 0.107 0.000 0.851 23 Q CB -0.948 27.826 28.738 0.060 0.000 0.911 23 Q HN 0.644 nan 8.270 nan 0.000 0.418 24 Q N 0.090 119.943 119.800 0.088 0.000 2.096 24 Q HA -0.245 4.096 4.340 0.001 0.000 0.204 24 Q C 2.092 178.124 176.000 0.053 0.000 0.982 24 Q CA 1.984 57.823 55.803 0.060 0.000 0.850 24 Q CB -1.435 27.338 28.738 0.059 0.000 0.901 24 Q HN 0.814 nan 8.270 nan 0.000 0.422 25 H N -0.425 118.642 119.070 -0.005 0.000 2.353 25 H HA -0.015 4.541 4.556 0.001 0.000 0.300 25 H C 2.188 177.426 175.328 -0.149 0.000 1.090 25 H CA 1.641 57.624 56.048 -0.107 0.000 1.327 25 H CB 0.010 29.656 29.762 -0.193 0.000 1.383 25 H HN 0.522 nan 8.280 nan 0.000 0.508 26 I N 1.022 121.550 120.570 -0.071 0.000 2.226 26 I HA -0.262 3.909 4.170 0.001 0.000 0.245 26 I C 2.011 178.054 176.117 -0.123 0.000 1.100 26 I CA 1.344 62.585 61.300 -0.098 0.000 1.374 26 I CB -0.207 37.840 38.000 0.079 0.000 1.057 26 I HN 0.210 nan 8.210 nan 0.000 0.413 27 D N 0.653 121.010 120.400 -0.072 0.000 2.218 27 D HA -0.118 4.522 4.640 0.001 0.000 0.204 27 D C 2.064 178.303 176.300 -0.102 0.000 0.976 27 D CA 1.395 55.357 54.000 -0.064 0.000 0.853 27 D CB -0.324 40.458 40.800 -0.030 0.000 0.939 27 D HN 0.426 nan 8.370 nan 0.000 0.481 28 G N -0.171 108.531 108.800 -0.164 0.000 2.985 28 G HA2 0.059 4.020 3.960 0.001 0.000 0.209 28 G HA3 0.059 4.020 3.960 0.001 0.000 0.209 28 G C 0.626 175.399 174.900 -0.212 0.000 1.165 28 G CA -0.225 44.770 45.100 -0.175 0.000 0.776 28 G HN 0.045 nan 8.290 nan 0.000 0.541 29 L N 0.291 121.368 121.223 -0.244 0.000 2.464 29 L HA 0.237 4.577 4.340 0.001 0.000 0.264 29 L C 0.776 177.571 176.870 -0.125 0.000 1.199 29 L CA -1.020 53.690 54.840 -0.217 0.000 0.818 29 L CB 0.570 42.496 42.059 -0.221 0.000 1.102 29 L HN -0.087 nan 8.230 nan 0.000 0.473 30 L N 3.393 124.555 121.223 -0.100 0.000 2.752 30 L HA 0.050 4.390 4.340 0.001 0.000 0.251 30 L C 0.290 177.129 176.870 -0.051 0.000 1.436 30 L CA 0.634 55.435 54.840 -0.065 0.000 1.181 30 L CB -2.013 40.014 42.059 -0.053 0.000 1.414 30 L HN 0.755 nan 8.230 nan 0.000 0.448 31 K N 0.782 121.152 120.400 -0.050 0.000 2.685 31 K HA 0.550 4.870 4.320 0.001 0.000 0.290 31 K C -3.139 173.441 176.600 -0.034 0.000 1.018 31 K CA -1.592 54.673 56.287 -0.036 0.000 0.860 31 K CB 0.612 33.092 32.500 -0.034 0.000 1.498 31 K HN -0.259 nan 8.250 nan 0.000 0.390 32 P HA 0.206 nan 4.420 nan 0.000 0.271 32 P C -2.533 174.754 177.300 -0.021 0.000 1.216 32 P CA -1.069 62.019 63.100 -0.021 0.000 0.771 32 P CB -0.293 31.398 31.700 -0.014 0.000 0.864 33 P HA 0.039 nan 4.420 nan 0.000 0.265 33 P C 1.121 178.415 177.300 -0.010 0.000 1.193 33 P CA 1.113 64.202 63.100 -0.019 0.000 0.765 33 P CB 0.091 31.780 31.700 -0.018 0.000 0.823 34 G N 2.682 111.479 108.800 -0.006 0.000 2.184 34 G HA2 -0.342 3.619 3.960 0.001 0.000 0.264 34 G HA3 -0.342 3.619 3.960 0.001 0.000 0.264 34 G C 1.304 176.207 174.900 0.004 0.000 0.975 34 G CA 0.716 45.818 45.100 0.003 0.000 0.642 34 G HN 0.606 nan 8.290 nan 0.000 0.536 35 S N -0.813 114.886 115.700 -0.002 0.000 2.442 35 S HA 0.110 4.581 4.470 0.001 0.000 0.236 35 S C 1.833 176.435 174.600 0.003 0.000 1.007 35 S CA 1.482 59.681 58.200 -0.001 0.000 0.965 35 S CB -0.060 63.136 63.200 -0.006 0.000 0.773 35 S HN 0.436 nan 8.310 nan 0.000 0.504 36 L N 1.913 123.139 121.223 0.005 0.000 2.611 36 L HA 0.381 4.722 4.340 0.001 0.000 0.229 36 L C 1.823 178.703 176.870 0.018 0.000 1.137 36 L CA 0.307 55.153 54.840 0.009 0.000 0.901 36 L CB -1.187 40.876 42.059 0.007 0.000 1.098 36 L HN 0.533 nan 8.230 nan 0.000 0.456 37 G N 0.753 109.567 108.800 0.022 0.000 2.702 37 G HA2 -0.499 3.462 3.960 0.001 0.000 0.342 37 G HA3 -0.499 3.462 3.960 0.001 0.000 0.342 37 G C 1.479 176.408 174.900 0.049 0.000 1.258 37 G CA 0.908 46.028 45.100 0.034 0.000 0.990 37 G HN 0.322 nan 8.290 nan 0.000 0.548 38 R N -0.466 120.077 120.500 0.072 0.000 2.193 38 R HA 0.131 4.471 4.340 0.001 0.000 0.229 38 R C 2.645 178.982 176.300 0.062 0.000 1.110 38 R CA 1.259 57.429 56.100 0.115 0.000 0.988 38 R CB -0.408 30.030 30.300 0.230 0.000 0.871 38 R HN 0.359 nan 8.270 nan 0.000 0.458 39 L N 0.876 122.107 121.223 0.013 0.000 2.141 39 L HA -0.105 4.235 4.340 0.001 0.000 0.209 39 L C 1.475 178.357 176.870 0.019 0.000 1.094 39 L CA 1.770 56.598 54.840 -0.019 0.000 0.763 39 L CB -0.179 41.869 42.059 -0.018 0.000 0.908 39 L HN 0.179 nan 8.230 nan 0.000 0.437 40 E N -1.688 118.534 120.200 0.037 0.000 2.072 40 E HA -0.149 4.202 4.350 0.001 0.000 0.190 40 E C 1.927 178.559 176.600 0.053 0.000 0.982 40 E CA 1.530 57.962 56.400 0.053 0.000 0.803 40 E CB -0.196 29.531 29.700 0.045 0.000 0.755 40 E HN 0.427 nan 8.360 nan 0.000 0.453 41 T N 2.067 116.652 114.554 0.052 0.000 2.684 41 T HA -0.161 4.190 4.350 0.001 0.000 0.267 41 T C 1.858 176.589 174.700 0.051 0.000 1.036 41 T CA 0.923 63.054 62.100 0.052 0.000 1.148 41 T CB -0.273 68.637 68.868 0.070 0.000 0.863 41 T HN 0.016 nan 8.240 nan 0.000 0.436 42 L N 1.670 122.931 121.223 0.063 0.000 1.989 42 L HA 0.008 4.348 4.340 0.001 0.000 0.211 42 L C 2.653 179.530 176.870 0.011 0.000 1.071 42 L CA 2.082 56.955 54.840 0.054 0.000 0.749 42 L CB -1.258 40.812 42.059 0.017 0.000 0.890 42 L HN 0.239 nan 8.230 nan 0.000 0.431 43 A N -1.199 121.623 122.820 0.003 0.000 1.917 43 A HA -0.190 4.131 4.320 0.001 0.000 0.219 43 A C 2.279 179.817 177.584 -0.078 0.000 1.182 43 A CA 2.221 54.236 52.037 -0.037 0.000 0.633 43 A CB -1.165 17.858 19.000 0.038 0.000 0.819 43 A HN 0.350 nan 8.150 nan 0.000 0.448 44 V N -0.157 119.746 119.914 -0.019 0.000 2.427 44 V HA -0.286 3.834 4.120 0.001 0.000 0.248 44 V C 2.680 178.746 176.094 -0.047 0.000 1.051 44 V CA 2.176 64.460 62.300 -0.026 0.000 1.048 44 V CB -0.772 31.058 31.823 0.012 0.000 0.666 44 V HN 0.781 nan 8.190 nan 0.000 0.456 45 Q N -0.123 119.657 119.800 -0.032 0.000 2.061 45 Q HA -0.222 4.118 4.340 0.001 0.000 0.204 45 Q C 2.283 178.248 176.000 -0.059 0.000 0.984 45 Q CA 1.974 57.750 55.803 -0.045 0.000 0.846 45 Q CB -0.187 28.542 28.738 -0.016 0.000 0.902 45 Q HN 0.604 nan 8.270 nan 0.000 0.421 46 L N 0.292 121.485 121.223 -0.050 0.000 2.042 46 L HA -0.198 4.142 4.340 0.001 0.000 0.210 46 L C 2.609 179.435 176.870 -0.074 0.000 1.076 46 L CA 1.130 55.941 54.840 -0.048 0.000 0.749 46 L CB -0.655 41.370 42.059 -0.057 0.000 0.893 46 L HN 0.306 nan 8.230 nan 0.000 0.432 47 A N 0.193 122.938 122.820 -0.126 0.000 2.024 47 A HA -0.140 4.181 4.320 0.001 0.000 0.220 47 A C 2.321 179.862 177.584 -0.072 0.000 1.164 47 A CA 1.698 53.652 52.037 -0.137 0.000 0.643 47 A CB -1.101 17.784 19.000 -0.192 0.000 0.806 47 A HN 0.475 nan 8.150 nan 0.000 0.451 48 G N -1.091 107.670 108.800 -0.065 0.000 2.650 48 G HA2 0.153 4.114 3.960 0.001 0.000 0.214 48 G HA3 0.153 4.114 3.960 0.001 0.000 0.214 48 G C 0.736 175.617 174.900 -0.032 0.000 1.136 48 G CA 0.007 45.074 45.100 -0.055 0.000 0.789 48 G HN 0.497 nan 8.290 nan 0.000 0.536 49 M N 1.450 121.051 119.600 0.000 0.000 2.220 49 M HA 0.182 4.662 4.480 0.001 0.000 0.343 49 M C -1.615 174.764 176.300 0.131 0.000 1.470 49 M CA -1.610 53.770 55.300 0.133 0.000 1.161 49 M CB 1.510 34.223 32.600 0.187 0.000 1.737 49 M HN -0.142 nan 8.290 nan 0.000 0.464 50 P HA -0.157 nan 4.420 nan 0.000 0.217 50 P C 1.360 178.699 177.300 0.064 0.000 1.148 50 P CA 1.417 64.572 63.100 0.092 0.000 0.834 50 P CB -0.040 31.713 31.700 0.089 0.000 0.783 51 G N -1.259 107.586 108.800 0.075 0.000 2.679 51 G HA2 -0.121 3.840 3.960 0.001 0.000 0.212 51 G HA3 -0.121 3.840 3.960 0.001 0.000 0.212 51 G C 1.084 176.004 174.900 0.034 0.000 1.137 51 G CA 0.145 45.272 45.100 0.046 0.000 0.787 51 G HN 0.181 nan 8.290 nan 0.000 0.534 52 L N 0.236 121.481 121.223 0.038 0.000 2.607 52 L HA 0.281 4.621 4.340 0.001 0.000 0.228 52 L C 0.566 177.438 176.870 0.003 0.000 1.123 52 L CA -0.286 54.563 54.840 0.015 0.000 0.890 52 L CB -0.631 41.434 42.059 0.011 0.000 1.103 52 L HN 0.176 nan 8.230 nan 0.000 0.468 53 N N 0.126 118.831 118.700 0.009 0.000 2.758 53 N HA -0.188 4.552 4.740 0.001 0.000 0.248 53 N C 1.120 176.630 175.510 0.000 0.000 1.076 53 N CA 0.959 54.012 53.050 0.005 0.000 0.696 53 N CB -1.842 36.647 38.487 0.003 0.000 0.979 53 N HN 0.420 nan 8.380 nan 0.000 0.550 54 G N -1.836 106.959 108.800 -0.008 0.000 2.203 54 G HA2 -0.290 3.671 3.960 0.001 0.000 0.263 54 G HA3 -0.290 3.671 3.960 0.001 0.000 0.263 54 G C 0.115 174.981 174.900 -0.057 0.000 1.012 54 G CA 1.288 46.375 45.100 -0.021 0.000 0.749 54 G HN 1.014 nan 8.290 nan 0.000 0.512 55 T N -0.435 114.070 114.554 -0.082 0.000 2.889 55 T HA 0.625 4.976 4.350 0.001 0.000 0.315 55 T C -3.113 171.468 174.700 -0.198 0.000 1.291 55 T CA -0.947 61.045 62.100 -0.181 0.000 1.028 55 T CB 2.427 71.298 68.868 0.004 0.000 1.235 55 T HN -0.045 nan 8.240 nan 0.000 0.491 56 P HA 0.267 nan 4.420 nan 0.000 0.275 56 P C -1.206 176.115 177.300 0.034 0.000 1.276 56 P CA 0.042 63.008 63.100 -0.224 0.000 0.782 56 P CB 0.003 31.479 31.700 -0.373 0.000 0.851 57 Q N 1.708 121.517 119.800 0.014 0.000 2.418 57 Q HA 0.685 5.026 4.340 0.001 0.000 0.282 57 Q C -1.984 174.008 176.000 -0.014 0.000 1.044 57 Q CA -1.170 54.642 55.803 0.015 0.000 0.813 57 Q CB 1.746 30.475 28.738 -0.015 0.000 1.428 57 Q HN 0.075 nan 8.270 nan 0.000 0.402 58 V N 1.767 121.666 119.914 -0.025 0.000 2.525 58 V HA 0.616 4.736 4.120 0.001 0.000 0.299 58 V C 0.149 176.212 176.094 -0.051 0.000 1.034 58 V CA 0.147 62.424 62.300 -0.039 0.000 0.863 58 V CB 1.205 33.011 31.823 -0.028 0.000 0.999 58 V HN 1.006 nan 8.190 nan 0.000 0.423 59 G N 3.424 112.184 108.800 -0.067 0.000 3.223 59 G HA2 0.311 4.271 3.960 0.001 0.000 0.198 59 G HA3 0.311 4.271 3.960 0.001 0.000 0.198 59 G C -0.025 174.832 174.900 -0.072 0.000 1.980 59 G CA -0.159 44.902 45.100 -0.066 0.000 0.828 59 G HN 0.556 nan 8.290 nan 0.000 0.680 60 E N 0.706 120.853 120.200 -0.089 0.000 2.319 60 E HA 0.430 4.781 4.350 0.001 0.000 0.268 60 E C -0.824 175.692 176.600 -0.141 0.000 1.050 60 E CA 0.029 56.376 56.400 -0.089 0.000 0.878 60 E CB 1.711 31.369 29.700 -0.071 0.000 1.066 60 E HN 0.206 nan 8.360 nan 0.000 0.406 61 K N 0.311 120.647 120.400 -0.106 0.000 2.316 61 K HA 0.695 5.016 4.320 0.001 0.000 0.251 61 K C -1.063 175.496 176.600 -0.069 0.000 0.934 61 K CA -0.617 55.597 56.287 -0.122 0.000 0.802 61 K CB 2.235 34.700 32.500 -0.058 0.000 1.171 61 K HN 0.522 nan 8.250 nan 0.000 0.426 62 A N 1.702 124.470 122.820 -0.088 0.000 2.449 62 A HA 0.644 4.965 4.320 0.001 0.000 0.302 62 A C -1.331 176.336 177.584 0.139 0.000 1.048 62 A CA -0.721 51.355 52.037 0.065 0.000 0.708 62 A CB 1.396 20.419 19.000 0.038 0.000 1.274 62 A HN 0.383 nan 8.150 nan 0.000 0.410 63 V N 2.727 122.756 119.914 0.192 0.000 2.378 63 V HA 0.394 4.515 4.120 0.001 0.000 0.288 63 V C -0.937 175.288 176.094 0.219 0.000 1.016 63 V CA -0.407 62.002 62.300 0.183 0.000 0.840 63 V CB 1.087 32.990 31.823 0.134 0.000 0.994 63 V HN 0.695 nan 8.190 nan 0.000 0.431 64 L N 6.183 127.525 121.223 0.200 0.000 2.257 64 L HA 0.492 4.833 4.340 0.001 0.000 0.290 64 L C -0.069 176.877 176.870 0.127 0.000 1.044 64 L CA 0.099 55.049 54.840 0.185 0.000 0.810 64 L CB 1.640 43.791 42.059 0.152 0.000 1.193 64 L HN 0.425 nan 8.230 nan 0.000 0.425 65 V N 4.766 124.749 119.914 0.115 0.000 2.347 65 V HA 0.449 4.569 4.120 0.001 0.000 0.280 65 V C 0.138 176.266 176.094 0.056 0.000 1.021 65 V CA -0.688 61.661 62.300 0.080 0.000 0.847 65 V CB 1.345 33.213 31.823 0.075 0.000 0.990 65 V HN 0.565 nan 8.190 nan 0.000 0.444 66 M N 4.496 124.126 119.600 0.050 0.000 2.080 66 M HA 0.403 4.883 4.480 0.001 0.000 0.350 66 M C -0.576 175.757 176.300 0.054 0.000 1.173 66 M CA -0.084 55.239 55.300 0.039 0.000 1.052 66 M CB 0.585 33.209 32.600 0.040 0.000 1.577 66 M HN 0.529 nan 8.290 nan 0.000 0.455 67 C N 2.941 122.265 119.300 0.041 0.000 2.355 67 C HA 1.014 5.474 4.460 0.001 0.000 0.332 67 C C 0.396 175.417 174.990 0.051 0.000 1.255 67 C CA -0.586 58.462 59.018 0.050 0.000 1.792 67 C CB 0.812 28.571 27.740 0.031 0.000 2.300 67 C HN 0.997 nan 8.230 nan 0.000 0.515 68 A N 2.313 125.170 122.820 0.062 0.000 2.597 68 A HA 0.681 5.002 4.320 0.001 0.000 0.292 68 A C -1.830 175.734 177.584 -0.033 0.000 1.057 68 A CA -0.482 51.574 52.037 0.032 0.000 0.674 68 A CB 0.879 19.917 19.000 0.065 0.000 1.278 68 A HN 0.751 nan 8.150 nan 0.000 0.416 69 D N 0.756 121.108 120.400 -0.080 0.000 2.268 69 D HA 0.533 5.174 4.640 0.001 0.000 0.249 69 D C -0.852 175.274 176.300 -0.291 0.000 1.008 69 D CA 0.098 54.061 54.000 -0.062 0.000 0.939 69 D CB 0.904 41.687 40.800 -0.028 0.000 1.170 69 D HN 0.546 nan 8.370 nan 0.000 0.468 70 H N -0.452 118.623 119.070 0.009 0.000 2.600 70 H HA 0.250 4.807 4.556 0.001 0.000 0.357 70 H C 0.929 176.287 175.328 0.051 0.000 1.106 70 H CA -0.652 55.392 56.048 -0.007 0.000 1.193 70 H CB 2.181 31.955 29.762 0.020 0.000 1.594 70 H HN 0.574 nan 8.280 nan 0.000 0.526 71 G N 1.560 110.421 108.800 0.103 0.000 2.432 71 G HA2 -0.202 3.758 3.960 0.001 0.000 0.219 71 G HA3 -0.202 3.758 3.960 0.001 0.000 0.219 71 G C 1.460 176.450 174.900 0.151 0.000 1.135 71 G CA 0.555 45.718 45.100 0.106 0.000 0.767 71 G HN 0.459 nan 8.290 nan 0.000 0.550 72 V N -0.117 119.882 119.914 0.141 0.000 2.982 72 V HA -0.099 4.022 4.120 0.001 0.000 0.265 72 V C 2.088 178.252 176.094 0.118 0.000 1.122 72 V CA 1.606 63.964 62.300 0.096 0.000 1.143 72 V CB -0.400 31.450 31.823 0.046 0.000 0.726 72 V HN 0.649 nan 8.190 nan 0.000 0.507 73 W N 0.888 122.205 121.300 0.028 0.000 2.350 73 W HA -0.199 4.462 4.660 0.001 0.000 0.289 73 W C 1.987 178.512 176.519 0.010 0.000 1.215 73 W CA 1.815 59.171 57.345 0.019 0.000 1.236 73 W CB -0.045 29.437 29.460 0.037 0.000 1.130 73 W HN 0.352 nan 8.180 nan 0.000 0.541 74 D N 0.172 120.742 120.400 0.284 0.000 2.351 74 D HA -0.148 4.492 4.640 0.001 0.000 0.216 74 D C 1.327 177.608 176.300 -0.031 0.000 0.968 74 D CA 0.987 55.086 54.000 0.165 0.000 0.899 74 D CB -0.203 40.707 40.800 0.183 0.000 0.907 74 D HN 0.363 nan 8.370 nan 0.000 0.514 75 E N 0.014 120.167 120.200 -0.079 0.000 2.476 75 E HA 0.100 4.451 4.350 0.001 0.000 0.191 75 E C 1.345 177.841 176.600 -0.173 0.000 1.064 75 E CA 0.060 56.401 56.400 -0.099 0.000 0.866 75 E CB 0.227 29.888 29.700 -0.065 0.000 0.952 75 E HN 0.284 nan 8.360 nan 0.000 0.492 76 G N 1.547 110.162 108.800 -0.308 0.000 2.176 76 G HA2 -0.320 3.641 3.960 0.001 0.000 0.252 76 G HA3 -0.320 3.641 3.960 0.001 0.000 0.252 76 G C 1.009 175.725 174.900 -0.306 0.000 1.024 76 G CA 0.548 45.440 45.100 -0.348 0.000 0.755 76 G HN 0.354 nan 8.290 nan 0.000 0.507 77 V N -3.703 116.022 119.914 -0.316 0.000 3.541 77 V HA 0.739 4.859 4.120 0.001 0.000 0.267 77 V C 1.004 176.967 176.094 -0.218 0.000 1.213 77 V CA 1.169 63.340 62.300 -0.215 0.000 1.149 77 V CB 0.183 31.920 31.823 -0.144 0.000 0.822 77 V HN 1.895 nan 8.190 nan 0.000 0.462 78 A N 0.173 122.781 122.820 -0.353 0.000 2.422 78 A HA 0.699 5.019 4.320 0.001 0.000 0.302 78 A C 0.337 177.807 177.584 -0.190 0.000 1.041 78 A CA 0.174 52.082 52.037 -0.214 0.000 0.708 78 A CB 2.071 21.023 19.000 -0.080 0.000 1.257 78 A HN 0.927 nan 8.150 nan 0.000 0.414 79 V N -0.161 119.730 119.914 -0.038 0.000 3.235 79 V HA 0.114 4.234 4.120 0.001 0.000 0.259 79 V C 0.732 176.907 176.094 0.136 0.000 1.133 79 V CA 1.036 63.345 62.300 0.016 0.000 1.128 79 V CB -0.702 31.123 31.823 0.004 0.000 0.757 79 V HN 0.561 nan 8.190 nan 0.000 0.469 80 S N 2.840 118.659 115.700 0.198 0.000 2.548 80 S HA 0.425 4.896 4.470 0.001 0.000 0.277 80 S C -2.333 172.494 174.600 0.379 0.000 1.315 80 S CA -0.528 57.808 58.200 0.226 0.000 1.050 80 S CB 0.650 63.954 63.200 0.173 0.000 0.918 80 S HN 0.359 nan 8.310 nan 0.000 0.497 81 P HA 0.118 nan 4.420 nan 0.000 0.268 81 P C 0.822 178.059 177.300 -0.104 0.000 1.205 81 P CA -0.295 62.895 63.100 0.151 0.000 0.771 81 P CB 0.522 32.258 31.700 0.058 0.000 0.858 82 K N 2.337 122.373 120.400 -0.608 0.000 2.074 82 K HA -0.177 4.143 4.320 0.001 0.000 0.209 82 K C 1.722 178.127 176.600 -0.324 0.000 1.048 82 K CA 1.422 57.257 56.287 -0.753 0.000 0.926 82 K CB -0.414 31.430 32.500 -1.093 0.000 0.713 82 K HN 0.453 nan 8.250 nan 0.000 0.444 83 I N 1.026 121.453 120.570 -0.239 0.000 2.657 83 I HA -0.246 3.924 4.170 0.001 0.000 0.261 83 I C 1.584 177.656 176.117 -0.075 0.000 1.212 83 I CA 0.699 61.920 61.300 -0.131 0.000 1.453 83 I CB 0.144 38.084 38.000 -0.099 0.000 1.092 83 I HN -0.053 nan 8.210 nan 0.000 0.452 84 V N 0.833 120.713 119.914 -0.057 0.000 2.469 84 V HA -0.321 3.799 4.120 0.001 0.000 0.251 84 V C 2.383 178.474 176.094 -0.006 0.000 1.064 84 V CA 2.450 64.743 62.300 -0.012 0.000 1.066 84 V CB -1.263 30.572 31.823 0.020 0.000 0.667 84 V HN 0.523 nan 8.190 nan 0.000 0.461 85 T N 0.596 115.141 114.554 -0.014 0.000 2.684 85 T HA -0.210 4.140 4.350 0.001 0.000 0.267 85 T C 2.093 176.791 174.700 -0.003 0.000 1.036 85 T CA 1.787 63.890 62.100 0.005 0.000 1.148 85 T CB -0.473 68.400 68.868 0.008 0.000 0.863 85 T HN 0.601 nan 8.240 nan 0.000 0.436 86 A N 0.954 123.761 122.820 -0.022 0.000 1.898 86 A HA 0.006 4.327 4.320 0.001 0.000 0.216 86 A C 2.319 179.895 177.584 -0.014 0.000 1.181 86 A CA 1.162 53.186 52.037 -0.021 0.000 0.620 86 A CB -0.774 18.206 19.000 -0.034 0.000 0.819 86 A HN 0.516 nan 8.150 nan 0.000 0.442 87 I N -0.916 119.645 120.570 -0.014 0.000 2.142 87 I HA -0.270 3.900 4.170 0.001 0.000 0.240 87 I C 2.774 178.892 176.117 0.000 0.000 1.078 87 I CA 1.346 62.641 61.300 -0.008 0.000 1.343 87 I CB -0.394 37.602 38.000 -0.007 0.000 1.046 87 I HN 0.277 nan 8.210 nan 0.000 0.405 88 Q N 0.671 120.475 119.800 0.006 0.000 2.135 88 Q HA -0.179 4.161 4.340 0.001 0.000 0.204 88 Q C 2.365 178.373 176.000 0.012 0.000 0.981 88 Q CA 1.946 57.757 55.803 0.013 0.000 0.856 88 Q CB -0.453 28.298 28.738 0.021 0.000 0.902 88 Q HN 0.582 nan 8.270 nan 0.000 0.425 89 A N 0.573 123.399 122.820 0.010 0.000 1.902 89 A HA -0.126 4.195 4.320 0.001 0.000 0.217 89 A C 2.298 179.884 177.584 0.004 0.000 1.181 89 A CA 2.035 54.077 52.037 0.009 0.000 0.623 89 A CB -0.738 18.265 19.000 0.005 0.000 0.818 89 A HN 0.387 nan 8.150 nan 0.000 0.443 90 A N 0.300 123.120 122.820 -0.001 0.000 1.877 90 A HA -0.217 4.103 4.320 0.001 0.000 0.216 90 A C 1.901 179.485 177.584 -0.000 0.000 1.186 90 A CA 1.837 53.872 52.037 -0.003 0.000 0.620 90 A CB -0.703 18.294 19.000 -0.005 0.000 0.822 90 A HN 0.536 nan 8.150 nan 0.000 0.443 91 N N -0.206 118.496 118.700 0.003 0.000 2.205 91 N HA -0.142 4.598 4.740 0.001 0.000 0.186 91 N C 1.604 177.118 175.510 0.006 0.000 1.015 91 N CA 1.473 54.526 53.050 0.005 0.000 0.862 91 N CB -0.413 38.079 38.487 0.008 0.000 0.986 91 N HN 0.418 nan 8.380 nan 0.000 0.429 92 M N 0.340 119.945 119.600 0.008 0.000 2.202 92 M HA -0.092 4.389 4.480 0.001 0.000 0.262 92 M C 1.917 178.219 176.300 0.003 0.000 1.063 92 M CA 1.358 56.664 55.300 0.011 0.000 1.097 92 M CB -1.462 31.148 32.600 0.016 0.000 1.382 92 M HN 0.269 nan 8.290 nan 0.000 0.413 93 T N -2.018 112.535 114.554 -0.001 0.000 3.085 93 T HA -0.019 4.331 4.350 0.001 0.000 0.263 93 T C 1.584 176.280 174.700 -0.007 0.000 1.127 93 T CA 0.520 62.615 62.100 -0.008 0.000 1.103 93 T CB -0.166 68.697 68.868 -0.009 0.000 0.921 93 T HN 0.467 nan 8.240 nan 0.000 0.510 94 R N 0.505 121.004 120.500 -0.003 0.000 2.362 94 R HA 0.386 4.727 4.340 0.001 0.000 0.227 94 R C 1.661 177.960 176.300 -0.000 0.000 0.905 94 R CA 0.250 56.349 56.100 -0.002 0.000 1.067 94 R CB 0.137 30.437 30.300 -0.001 0.000 1.078 94 R HN 0.454 nan 8.270 nan 0.000 0.516 95 G N 2.060 110.861 108.800 0.001 0.000 2.198 95 G HA2 -0.318 3.642 3.960 0.001 0.000 0.260 95 G HA3 -0.318 3.642 3.960 0.001 0.000 0.260 95 G C 0.732 175.635 174.900 0.006 0.000 1.025 95 G CA 0.985 46.087 45.100 0.004 0.000 0.769 95 G HN 0.464 nan 8.290 nan 0.000 0.507 96 T N -2.443 112.115 114.554 0.007 0.000 3.069 96 T HA 0.391 4.742 4.350 0.001 0.000 0.252 96 T C 1.346 176.052 174.700 0.011 0.000 1.053 96 T CA 1.126 63.231 62.100 0.008 0.000 0.964 96 T CB 0.385 69.257 68.868 0.007 0.000 1.005 96 T HN 1.246 nan 8.240 nan 0.000 0.532 97 T N -1.263 113.299 114.554 0.013 0.000 2.816 97 T HA 0.557 4.907 4.350 0.001 0.000 0.282 97 T C 1.806 176.516 174.700 0.016 0.000 0.993 97 T CA -0.028 62.082 62.100 0.016 0.000 0.994 97 T CB 0.979 69.858 68.868 0.019 0.000 1.025 97 T HN 0.092 nan 8.240 nan 0.000 0.529 98 G N 0.075 108.885 108.800 0.017 0.000 2.459 98 G HA2 -0.189 3.771 3.960 0.001 0.000 0.217 98 G HA3 -0.189 3.771 3.960 0.001 0.000 0.217 98 G C 1.501 176.410 174.900 0.015 0.000 1.183 98 G CA 1.217 46.325 45.100 0.014 0.000 0.776 98 G HN 0.826 nan 8.290 nan 0.000 0.552 99 V N 0.150 120.077 119.914 0.021 0.000 2.343 99 V HA -0.213 3.907 4.120 0.001 0.000 0.247 99 V C 2.921 179.032 176.094 0.027 0.000 1.051 99 V CA 1.572 63.888 62.300 0.027 0.000 1.036 99 V CB -1.474 30.372 31.823 0.039 0.000 0.654 99 V HN 0.444 nan 8.190 nan 0.000 0.451 100 C N 0.051 119.366 119.300 0.025 0.000 2.413 100 C HA -0.132 4.329 4.460 0.001 0.000 0.277 100 C C 2.907 177.907 174.990 0.017 0.000 1.228 100 C CA 1.300 60.331 59.018 0.021 0.000 1.731 100 C CB -0.990 26.759 27.740 0.016 0.000 2.042 100 C HN 0.469 nan 8.230 nan 0.000 0.468 101 V N 0.780 120.703 119.914 0.015 0.000 2.343 101 V HA -0.211 3.909 4.120 0.001 0.000 0.247 101 V C 2.276 178.378 176.094 0.013 0.000 1.051 101 V CA 1.887 64.194 62.300 0.012 0.000 1.036 101 V CB -0.556 31.274 31.823 0.011 0.000 0.654 101 V HN 0.558 nan 8.190 nan 0.000 0.451 102 L N -0.256 120.975 121.223 0.014 0.000 2.109 102 L HA -0.072 4.268 4.340 0.001 0.000 0.207 102 L C 2.701 179.583 176.870 0.020 0.000 1.086 102 L CA 1.322 56.170 54.840 0.015 0.000 0.760 102 L CB -0.779 41.286 42.059 0.010 0.000 0.910 102 L HN 0.349 nan 8.230 nan 0.000 0.437 103 A N 0.298 123.132 122.820 0.025 0.000 1.898 103 A HA -0.141 4.179 4.320 0.001 0.000 0.216 103 A C 2.547 180.145 177.584 0.023 0.000 1.181 103 A CA 1.620 53.675 52.037 0.030 0.000 0.620 103 A CB -0.674 18.350 19.000 0.040 0.000 0.819 103 A HN 0.371 nan 8.150 nan 0.000 0.442 104 A N -1.123 121.708 122.820 0.018 0.000 1.978 104 A HA -0.211 4.109 4.320 0.001 0.000 0.220 104 A C 2.116 179.707 177.584 0.012 0.000 1.170 104 A CA 2.118 54.163 52.037 0.013 0.000 0.636 104 A CB -0.472 18.534 19.000 0.010 0.000 0.810 104 A HN 0.521 nan 8.150 nan 0.000 0.448 105 Q N -0.404 119.404 119.800 0.013 0.000 2.124 105 Q HA 0.031 4.371 4.340 0.001 0.000 0.202 105 Q C 1.862 177.869 176.000 0.012 0.000 0.977 105 Q CA 1.825 57.635 55.803 0.012 0.000 0.850 105 Q CB -0.464 28.281 28.738 0.013 0.000 0.901 105 Q HN 0.587 nan 8.270 nan 0.000 0.429 106 A N -1.345 121.483 122.820 0.014 0.000 2.251 106 A HA 0.421 4.741 4.320 0.001 0.000 0.209 106 A C 1.342 178.931 177.584 0.009 0.000 1.187 106 A CA 0.648 52.694 52.037 0.014 0.000 0.823 106 A CB -0.451 18.560 19.000 0.019 0.000 0.846 106 A HN 0.528 nan 8.150 nan 0.000 0.486 107 G N -1.521 107.285 108.800 0.009 0.000 2.176 107 G HA2 0.105 4.065 3.960 0.001 0.000 0.252 107 G HA3 0.105 4.065 3.960 0.001 0.000 0.252 107 G C 0.289 175.193 174.900 0.007 0.000 1.024 107 G CA 0.464 45.567 45.100 0.006 0.000 0.755 107 G HN 1.543 nan 8.290 nan 0.000 0.507 108 A N -0.974 121.856 122.820 0.016 0.000 2.306 108 A HA 1.005 5.326 4.320 0.001 0.000 0.330 108 A C 0.321 177.930 177.584 0.042 0.000 1.146 108 A CA 0.700 52.752 52.037 0.025 0.000 0.827 108 A CB 1.044 20.064 19.000 0.033 0.000 1.178 108 A HN 1.729 nan 8.150 nan 0.000 0.490 109 K N 0.698 121.141 120.400 0.071 0.000 2.159 109 K HA 0.636 4.956 4.320 0.001 0.000 0.266 109 K C -0.704 175.986 176.600 0.150 0.000 0.975 109 K CA -0.541 55.795 56.287 0.081 0.000 0.865 109 K CB 1.203 33.752 32.500 0.081 0.000 1.087 109 K HN 0.850 nan 8.250 nan 0.000 0.446 110 V N 4.102 124.062 119.914 0.076 0.000 2.465 110 V HA 0.282 4.403 4.120 0.001 0.000 0.279 110 V C -0.096 176.029 176.094 0.052 0.000 1.045 110 V CA -0.675 61.691 62.300 0.109 0.000 0.938 110 V CB 0.797 32.656 31.823 0.060 0.000 0.986 110 V HN 0.895 nan 8.190 nan 0.000 0.467 111 H N 3.456 122.585 119.070 0.099 0.000 2.551 111 H HA 0.401 4.958 4.556 0.001 0.000 0.321 111 H C -0.862 174.511 175.328 0.075 0.000 1.028 111 H CA -0.526 55.593 56.048 0.119 0.000 1.215 111 H CB 1.974 31.866 29.762 0.218 0.000 1.414 111 H HN 0.432 nan 8.280 nan 0.000 0.480 112 V N 6.388 126.362 119.914 0.100 0.000 2.383 112 V HA 0.263 4.384 4.120 0.001 0.000 0.275 112 V C 0.484 176.589 176.094 0.018 0.000 1.036 112 V CA -0.412 61.920 62.300 0.053 0.000 0.889 112 V CB 0.738 32.574 31.823 0.023 0.000 0.985 112 V HN 0.555 nan 8.190 nan 0.000 0.459 113 I N 3.668 124.235 120.570 -0.005 0.000 2.406 113 I HA 0.378 4.548 4.170 0.001 0.000 0.290 113 I C -0.492 175.593 176.117 -0.053 0.000 0.999 113 I CA -0.426 60.832 61.300 -0.070 0.000 1.124 113 I CB 1.965 39.885 38.000 -0.134 0.000 1.289 113 I HN 0.497 nan 8.210 nan 0.000 0.441 114 D N 6.130 126.491 120.400 -0.066 0.000 2.347 114 D HA 0.194 4.834 4.640 0.001 0.000 0.235 114 D C 0.648 176.900 176.300 -0.079 0.000 1.149 114 D CA -0.290 53.678 54.000 -0.053 0.000 0.850 114 D CB 1.598 42.368 40.800 -0.050 0.000 1.061 114 D HN 0.365 nan 8.370 nan 0.000 0.487 115 V N 1.569 121.449 119.914 -0.056 0.000 3.621 115 V HA 0.551 4.672 4.120 0.001 0.000 0.285 115 V C 0.983 176.987 176.094 -0.150 0.000 1.346 115 V CA 0.362 62.602 62.300 -0.101 0.000 1.104 115 V CB 0.249 32.043 31.823 -0.047 0.000 0.913 115 V HN 0.630 nan 8.190 nan 0.000 0.432 116 G N 0.684 109.463 108.800 -0.035 0.000 4.047 116 G HA2 0.194 4.154 3.960 0.001 0.000 0.230 116 G HA3 0.194 4.154 3.960 0.001 0.000 0.230 116 G C -0.456 174.496 174.900 0.087 0.000 3.044 116 G CA -0.611 44.519 45.100 0.050 0.000 0.881 116 G HN 0.314 nan 8.290 nan 0.000 0.377 117 I N 0.905 121.485 120.570 0.017 0.000 2.529 117 I HA 0.161 4.332 4.170 0.001 0.000 0.284 117 I C 0.091 176.204 176.117 -0.005 0.000 1.082 117 I CA -0.227 61.075 61.300 0.004 0.000 1.406 117 I CB 1.206 39.201 38.000 -0.009 0.000 1.405 117 I HN 0.077 nan 8.210 nan 0.000 0.548 118 D N 6.419 126.808 120.400 -0.018 0.000 2.563 118 D HA 0.559 5.200 4.640 0.001 0.000 0.222 118 D C -0.466 175.809 176.300 -0.041 0.000 1.145 118 D CA 0.152 54.136 54.000 -0.026 0.000 1.001 118 D CB 0.067 40.845 40.800 -0.038 0.000 1.049 118 D HN 0.649 nan 8.370 nan 0.000 0.515 119 A N 2.272 125.072 122.820 -0.033 0.000 2.483 119 A HA 0.402 4.723 4.320 0.001 0.000 0.294 119 A C -0.547 177.019 177.584 -0.029 0.000 1.077 119 A CA -0.854 51.162 52.037 -0.035 0.000 0.633 119 A CB 0.580 19.557 19.000 -0.039 0.000 1.318 119 A HN 0.255 nan 8.150 nan 0.000 0.455 120 E N 0.830 121.013 120.200 -0.027 0.000 2.408 120 E HA 0.356 4.707 4.350 0.001 0.000 0.259 120 E C -2.148 174.437 176.600 -0.025 0.000 1.110 120 E CA -1.287 55.098 56.400 -0.024 0.000 0.929 120 E CB 0.157 29.844 29.700 -0.021 0.000 0.971 120 E HN 0.349 nan 8.360 nan 0.000 0.438 121 P HA 0.023 nan 4.420 nan 0.000 0.266 121 P C -0.688 176.599 177.300 -0.022 0.000 1.195 121 P CA 0.582 63.666 63.100 -0.026 0.000 0.768 121 P CB 0.341 32.024 31.700 -0.027 0.000 0.838 122 I N 4.736 125.293 120.570 -0.022 0.000 2.321 122 I HA 0.272 4.443 4.170 0.001 0.000 0.291 122 I C -2.031 174.076 176.117 -0.016 0.000 0.998 122 I CA -2.532 58.758 61.300 -0.018 0.000 1.227 122 I CB 1.210 39.200 38.000 -0.016 0.000 1.368 122 I HN 0.138 nan 8.210 nan 0.000 0.466 123 P HA 0.167 nan 4.420 nan 0.000 0.271 123 P C 0.861 178.155 177.300 -0.011 0.000 1.216 123 P CA 0.377 63.469 63.100 -0.012 0.000 0.771 123 P CB 0.901 32.595 31.700 -0.010 0.000 0.864 124 G N 1.056 109.850 108.800 -0.010 0.000 2.234 124 G HA2 -0.201 3.759 3.960 0.001 0.000 0.235 124 G HA3 -0.201 3.759 3.960 0.001 0.000 0.235 124 G C -0.034 174.860 174.900 -0.011 0.000 0.997 124 G CA -0.124 44.969 45.100 -0.010 0.000 0.623 124 G HN 0.548 nan 8.290 nan 0.000 0.514 125 V N 1.952 121.858 119.914 -0.013 0.000 2.465 125 V HA 0.575 4.695 4.120 0.001 0.000 0.279 125 V C 1.149 177.228 176.094 -0.025 0.000 1.045 125 V CA -0.129 62.161 62.300 -0.017 0.000 0.938 125 V CB 1.662 33.474 31.823 -0.019 0.000 0.986 125 V HN 0.917 nan 8.190 nan 0.000 0.467 126 V N 5.752 125.648 119.914 -0.031 0.000 2.529 126 V HA 0.204 4.324 4.120 0.001 0.000 0.292 126 V C 0.392 176.431 176.094 -0.091 0.000 1.028 126 V CA -0.084 62.178 62.300 -0.062 0.000 1.074 126 V CB 0.933 32.703 31.823 -0.088 0.000 0.958 126 V HN 0.945 nan 8.190 nan 0.000 0.481 127 N N 6.530 125.183 118.700 -0.078 0.000 2.420 127 N HA 0.410 5.150 4.740 0.001 0.000 0.249 127 N C -0.258 175.188 175.510 -0.107 0.000 1.033 127 N CA -0.130 52.871 53.050 -0.083 0.000 0.944 127 N CB 0.908 39.359 38.487 -0.059 0.000 1.113 127 N HN 0.873 nan 8.380 nan 0.000 0.502 128 M N 2.965 122.489 119.600 -0.127 0.000 3.017 128 M HA 0.158 4.638 4.480 0.001 0.000 0.423 128 M C -0.345 175.854 176.300 -0.169 0.000 1.395 128 M CA -0.481 54.733 55.300 -0.143 0.000 0.816 128 M CB 0.605 33.105 32.600 -0.166 0.000 1.440 128 M HN 0.284 nan 8.290 nan 0.000 0.506 129 R N -0.295 120.111 120.500 -0.158 0.000 2.480 129 R HA 0.156 4.497 4.340 0.001 0.000 0.303 129 R C 0.634 176.761 176.300 -0.287 0.000 0.985 129 R CA -0.295 55.683 56.100 -0.202 0.000 1.051 129 R CB 0.296 30.512 30.300 -0.141 0.000 0.935 129 R HN 0.014 nan 8.270 nan 0.000 0.410 130 V N 1.845 121.449 119.914 -0.518 0.000 2.379 130 V HA 0.069 4.190 4.120 0.001 0.000 0.243 130 V C 1.018 176.845 176.094 -0.445 0.000 1.035 130 V CA 1.941 63.856 62.300 -0.640 0.000 1.035 130 V CB -0.470 30.607 31.823 -1.243 0.000 0.673 130 V HN 1.000 nan 8.190 nan 0.000 0.457 131 A N -1.336 121.239 122.820 -0.408 0.000 2.564 131 A HA 0.561 4.881 4.320 0.001 0.000 0.291 131 A C -0.607 176.996 177.584 0.031 0.000 1.102 131 A CA -0.713 51.273 52.037 -0.085 0.000 0.660 131 A CB 0.763 19.813 19.000 0.083 0.000 1.283 131 A HN 0.025 nan 8.150 nan 0.000 0.430 132 R N 0.948 121.478 120.500 0.050 0.000 3.247 132 R HA 0.408 4.749 4.340 0.001 0.000 0.212 132 R C 0.592 176.943 176.300 0.085 0.000 1.604 132 R CA 1.220 57.347 56.100 0.046 0.000 1.279 132 R CB -0.685 29.622 30.300 0.013 0.000 1.277 132 R HN 1.936 nan 8.270 nan 0.000 0.669 133 G N 0.889 109.780 108.800 0.153 0.000 2.716 133 G HA2 -0.248 3.713 3.960 0.001 0.000 0.686 133 G HA3 -0.248 3.713 3.960 0.001 0.000 0.686 133 G C 0.152 175.099 174.900 0.079 0.000 1.337 133 G CA -0.547 44.602 45.100 0.081 0.000 0.829 133 G HN 0.696 nan 8.290 nan 0.000 0.599 134 C N 0.981 120.088 119.300 -0.322 0.000 2.345 134 C HA 0.982 5.443 4.460 0.001 0.000 0.369 134 C C 1.577 176.449 174.990 -0.197 0.000 1.273 134 C CA 0.066 58.760 59.018 -0.539 0.000 2.310 134 C CB 0.820 27.878 27.740 -1.136 0.000 2.219 134 C HN 2.269 nan 8.230 nan 0.000 0.587 135 G N 0.941 109.657 108.800 -0.139 0.000 2.594 135 G HA2 0.263 4.223 3.960 0.001 0.000 0.243 135 G HA3 0.263 4.223 3.960 0.001 0.000 0.243 135 G C -0.026 174.851 174.900 -0.039 0.000 1.229 135 G CA -0.199 44.870 45.100 -0.052 0.000 0.843 135 G HN 1.018 nan 8.290 nan 0.000 0.578 136 N N 1.170 119.869 118.700 -0.002 0.000 2.402 136 N HA -0.003 4.737 4.740 0.001 0.000 0.259 136 N C 1.818 177.328 175.510 0.002 0.000 1.167 136 N CA -0.592 52.467 53.050 0.016 0.000 0.949 136 N CB 0.257 38.762 38.487 0.031 0.000 1.212 136 N HN 0.485 nan 8.380 nan 0.000 0.493 137 I N 1.165 121.734 120.570 -0.002 0.000 2.657 137 I HA -0.145 4.026 4.170 0.001 0.000 0.261 137 I C 1.562 177.672 176.117 -0.013 0.000 1.212 137 I CA 1.088 62.380 61.300 -0.013 0.000 1.453 137 I CB -0.309 37.682 38.000 -0.015 0.000 1.092 137 I HN 0.379 nan 8.210 nan 0.000 0.452 138 A N 1.598 124.413 122.820 -0.008 0.000 2.015 138 A HA -0.027 4.293 4.320 0.001 0.000 0.219 138 A C 2.219 179.797 177.584 -0.010 0.000 1.163 138 A CA 1.910 53.941 52.037 -0.011 0.000 0.646 138 A CB -0.590 18.404 19.000 -0.011 0.000 0.806 138 A HN 0.611 nan 8.150 nan 0.000 0.448 139 V N -5.408 114.502 119.914 -0.006 0.000 3.432 139 V HA 0.658 4.779 4.120 0.001 0.000 0.298 139 V C 0.569 176.659 176.094 -0.006 0.000 1.464 139 V CA 0.542 62.839 62.300 -0.005 0.000 1.046 139 V CB -0.331 31.492 31.823 0.000 0.000 0.887 139 V HN 0.971 nan 8.190 nan 0.000 0.441 140 G N 0.464 109.259 108.800 -0.009 0.000 2.341 140 G HA2 0.473 4.434 3.960 0.001 0.000 0.299 140 G HA3 0.473 4.434 3.960 0.001 0.000 0.299 140 G C -3.579 171.312 174.900 -0.015 0.000 1.274 140 G CA -0.290 44.805 45.100 -0.009 0.000 0.853 140 G HN 0.088 nan 8.290 nan 0.000 0.493 141 P HA 0.420 nan 4.420 nan 0.000 0.277 141 P C 0.756 178.038 177.300 -0.030 0.000 1.240 141 P CA 0.577 63.665 63.100 -0.019 0.000 0.798 141 P CB 1.680 33.374 31.700 -0.010 0.000 0.979 142 A N 3.256 126.045 122.820 -0.052 0.000 1.930 142 A HA 0.040 4.361 4.320 0.001 0.000 0.217 142 A C 1.276 178.794 177.584 -0.110 0.000 1.175 142 A CA 1.710 53.678 52.037 -0.115 0.000 0.627 142 A CB -0.730 18.179 19.000 -0.152 0.000 0.815 142 A HN 0.762 nan 8.150 nan 0.000 0.443 143 M N -3.377 116.211 119.600 -0.021 0.000 3.147 143 M HA 0.461 4.942 4.480 0.001 0.000 0.276 143 M C -0.571 175.764 176.300 0.060 0.000 1.211 143 M CA -0.318 55.024 55.300 0.070 0.000 0.820 143 M CB 1.334 34.052 32.600 0.197 0.000 1.621 143 M HN 0.162 nan 8.290 nan 0.000 0.507 144 S N 0.053 115.798 115.700 0.076 0.000 2.632 144 S HA 0.432 4.903 4.470 0.001 0.000 0.271 144 S C 0.700 175.329 174.600 0.049 0.000 1.260 144 S CA -0.525 57.705 58.200 0.049 0.000 1.010 144 S CB 1.966 65.190 63.200 0.040 0.000 0.965 144 S HN 0.913 nan 8.310 nan 0.000 0.534 145 R N -0.057 120.464 120.500 0.034 0.000 2.091 145 R HA -0.092 4.248 4.340 0.001 0.000 0.238 145 R C 1.682 178.001 176.300 0.031 0.000 1.136 145 R CA 1.328 57.447 56.100 0.031 0.000 0.959 145 R CB -0.650 29.663 30.300 0.023 0.000 0.856 145 R HN 0.698 nan 8.270 nan 0.000 0.437 146 L N 1.233 122.471 121.223 0.025 0.000 2.012 146 L HA -0.221 4.120 4.340 0.001 0.000 0.210 146 L C 2.405 179.286 176.870 0.018 0.000 1.073 146 L CA 1.782 56.632 54.840 0.017 0.000 0.748 146 L CB -0.861 41.205 42.059 0.011 0.000 0.891 146 L HN 0.240 nan 8.230 nan 0.000 0.431 147 Q N -1.524 118.295 119.800 0.032 0.000 2.096 147 Q HA -0.204 4.137 4.340 0.001 0.000 0.204 147 Q C 2.276 178.304 176.000 0.048 0.000 0.982 147 Q CA 1.696 57.520 55.803 0.035 0.000 0.850 147 Q CB -0.260 28.526 28.738 0.080 0.000 0.901 147 Q HN 0.596 nan 8.270 nan 0.000 0.422 148 A N 1.088 123.950 122.820 0.070 0.000 1.873 148 A HA -0.232 4.089 4.320 0.001 0.000 0.215 148 A C 1.814 179.422 177.584 0.040 0.000 1.186 148 A CA 1.541 53.622 52.037 0.073 0.000 0.616 148 A CB -0.428 18.614 19.000 0.070 0.000 0.823 148 A HN 0.336 nan 8.150 nan 0.000 0.442 149 E N -0.200 120.016 120.200 0.028 0.000 2.077 149 E HA -0.127 4.223 4.350 0.001 0.000 0.193 149 E C 2.318 178.920 176.600 0.003 0.000 0.989 149 E CA 1.029 57.438 56.400 0.015 0.000 0.800 149 E CB -0.308 29.399 29.700 0.012 0.000 0.746 149 E HN 0.615 nan 8.360 nan 0.000 0.452 150 A N 1.112 123.930 122.820 -0.003 0.000 1.902 150 A HA -0.178 4.143 4.320 0.001 0.000 0.217 150 A C 2.172 179.741 177.584 -0.026 0.000 1.181 150 A CA 1.119 53.145 52.037 -0.017 0.000 0.623 150 A CB -0.559 18.425 19.000 -0.027 0.000 0.818 150 A HN 0.222 nan 8.150 nan 0.000 0.443 151 L N -0.208 120.999 121.223 -0.026 0.000 2.046 151 L HA -0.095 4.246 4.340 0.001 0.000 0.208 151 L C 2.326 179.184 176.870 -0.019 0.000 1.077 151 L CA 1.549 56.368 54.840 -0.035 0.000 0.747 151 L CB -0.482 41.557 42.059 -0.034 0.000 0.896 151 L HN 0.416 nan 8.230 nan 0.000 0.432 152 L N -1.474 119.746 121.223 -0.004 0.000 2.013 152 L HA -0.276 4.064 4.340 0.001 0.000 0.212 152 L C 2.501 179.361 176.870 -0.016 0.000 1.073 152 L CA 0.955 55.791 54.840 -0.006 0.000 0.753 152 L CB -0.713 41.347 42.059 0.001 0.000 0.890 152 L HN 0.323 nan 8.230 nan 0.000 0.432 153 L N 0.110 121.324 121.223 -0.015 0.000 1.970 153 L HA -0.261 4.079 4.340 0.001 0.000 0.212 153 L C 2.538 179.400 176.870 -0.014 0.000 1.071 153 L CA 1.998 56.828 54.840 -0.016 0.000 0.751 153 L CB -0.985 41.065 42.059 -0.014 0.000 0.889 153 L HN 0.324 nan 8.230 nan 0.000 0.432 154 E N -0.962 119.228 120.200 -0.017 0.000 2.058 154 E HA -0.188 4.162 4.350 0.001 0.000 0.194 154 E C 2.160 178.764 176.600 0.006 0.000 0.997 154 E CA 1.761 58.154 56.400 -0.011 0.000 0.801 154 E CB 0.024 29.703 29.700 -0.036 0.000 0.746 154 E HN 0.265 nan 8.360 nan 0.000 0.450 155 V N 0.118 120.023 119.914 -0.014 0.000 2.343 155 V HA -0.245 3.875 4.120 0.001 0.000 0.247 155 V C 2.405 178.507 176.094 0.013 0.000 1.051 155 V CA 1.800 64.099 62.300 -0.003 0.000 1.036 155 V CB -0.639 31.167 31.823 -0.029 0.000 0.654 155 V HN 0.265 nan 8.190 nan 0.000 0.451 156 S N -0.460 115.227 115.700 -0.022 0.000 2.365 156 S HA -0.297 4.174 4.470 0.001 0.000 0.225 156 S C 2.448 177.019 174.600 -0.049 0.000 1.039 156 S CA 2.374 60.541 58.200 -0.054 0.000 1.033 156 S CB -0.365 62.805 63.200 -0.049 0.000 0.887 156 S HN 0.720 nan 8.310 nan 0.000 0.447 157 R N 0.046 120.540 120.500 -0.010 0.000 2.066 157 R HA -0.034 4.307 4.340 0.001 0.000 0.232 157 R C 1.986 178.296 176.300 0.017 0.000 1.131 157 R CA 1.956 58.054 56.100 -0.003 0.000 0.955 157 R CB -1.863 28.444 30.300 0.011 0.000 0.851 157 R HN 0.659 nan 8.270 nan 0.000 0.432 158 Y N 2.172 122.432 120.300 -0.066 0.000 2.114 158 Y HA -0.266 4.285 4.550 0.001 0.000 0.282 158 Y C 2.605 178.455 175.900 -0.083 0.000 1.165 158 Y CA 2.733 60.798 58.100 -0.058 0.000 1.148 158 Y CB -0.485 37.945 38.460 -0.049 0.000 0.972 158 Y HN 0.334 nan 8.280 nan 0.000 0.504 159 T N -0.858 113.668 114.554 -0.046 0.000 2.635 159 T HA -0.318 4.033 4.350 0.001 0.000 0.267 159 T C 2.047 176.602 174.700 -0.242 0.000 1.040 159 T CA 1.672 63.621 62.100 -0.251 0.000 1.156 159 T CB -1.240 67.404 68.868 -0.374 0.000 0.863 159 T HN 0.577 nan 8.240 nan 0.000 0.430 160 c N 1.795 120.293 118.600 -0.170 0.000 2.435 160 c HA -0.025 4.545 4.570 0.001 0.000 0.279 160 c C 3.044 177.096 174.090 -0.062 0.000 1.321 160 c CA 1.048 57.319 56.329 -0.096 0.000 1.752 160 c CB -1.514 40.942 42.510 -0.090 0.000 1.959 160 c HN 0.789 nan 8.230 nan 0.000 0.500 161 D N -0.215 120.123 120.400 -0.104 0.000 2.144 161 D HA -0.120 4.520 4.640 0.001 0.000 0.199 161 D C 1.904 178.132 176.300 -0.120 0.000 0.984 161 D CA 1.505 55.438 54.000 -0.111 0.000 0.834 161 D CB -0.540 40.176 40.800 -0.141 0.000 0.955 161 D HN 0.583 nan 8.370 nan 0.000 0.465 162 L N -0.074 121.051 121.223 -0.164 0.000 2.083 162 L HA -0.053 4.288 4.340 0.001 0.000 0.209 162 L C 3.362 180.231 176.870 -0.002 0.000 1.083 162 L CA 1.147 55.922 54.840 -0.109 0.000 0.752 162 L CB -0.341 41.673 42.059 -0.075 0.000 0.899 162 L HN 0.374 nan 8.230 nan 0.000 0.433 163 A N -0.748 122.123 122.820 0.085 0.000 1.940 163 A HA -0.290 4.030 4.320 0.001 0.000 0.219 163 A C 2.252 179.840 177.584 0.006 0.000 1.176 163 A CA 1.712 53.795 52.037 0.077 0.000 0.631 163 A CB -0.531 18.541 19.000 0.119 0.000 0.814 163 A HN 0.474 nan 8.150 nan 0.000 0.446 164 Q N -1.234 118.560 119.800 -0.011 0.000 2.181 164 Q HA -0.204 4.136 4.340 0.001 0.000 0.205 164 Q C 2.158 178.144 176.000 -0.023 0.000 0.980 164 Q CA 1.685 57.476 55.803 -0.020 0.000 0.862 164 Q CB -0.192 28.530 28.738 -0.026 0.000 0.905 164 Q HN 0.700 nan 8.270 nan 0.000 0.429 165 R N -0.160 120.322 120.500 -0.030 0.000 2.363 165 R HA 0.199 4.539 4.340 0.001 0.000 0.236 165 R C 1.245 177.526 176.300 -0.032 0.000 0.966 165 R CA 1.002 57.085 56.100 -0.028 0.000 1.100 165 R CB -0.599 29.684 30.300 -0.029 0.000 1.125 165 R HN 0.511 nan 8.270 nan 0.000 0.514 166 G N -1.466 107.311 108.800 -0.039 0.000 2.213 166 G HA2 -0.199 3.761 3.960 0.001 0.000 0.226 166 G HA3 -0.199 3.761 3.960 0.001 0.000 0.226 166 G C 0.309 175.157 174.900 -0.087 0.000 0.992 166 G CA -0.001 45.069 45.100 -0.051 0.000 0.632 166 G HN 0.656 nan 8.290 nan 0.000 0.511 167 V N 2.302 122.145 119.914 -0.118 0.000 2.521 167 V HA 0.457 4.577 4.120 0.001 0.000 0.286 167 V C 1.663 177.575 176.094 -0.304 0.000 1.034 167 V CA 1.468 63.617 62.300 -0.251 0.000 1.045 167 V CB 1.227 32.842 31.823 -0.346 0.000 0.974 167 V HN 0.786 nan 8.190 nan 0.000 0.480 168 T N 1.867 116.226 114.554 -0.325 0.000 2.975 168 T HA 0.332 4.683 4.350 0.001 0.000 0.257 168 T C -0.164 174.366 174.700 -0.283 0.000 1.003 168 T CA -0.061 61.900 62.100 -0.231 0.000 0.932 168 T CB 0.270 69.070 68.868 -0.115 0.000 1.087 168 T HN 0.302 nan 8.240 nan 0.000 0.512 169 L N 1.132 122.080 121.223 -0.457 0.000 2.438 169 L HA 0.761 5.101 4.340 0.001 0.000 0.270 169 L C -1.972 174.601 176.870 -0.495 0.000 0.972 169 L CA -1.238 53.411 54.840 -0.319 0.000 0.831 169 L CB 1.522 43.504 42.059 -0.128 0.000 1.273 169 L HN 0.111 nan 8.230 nan 0.000 0.405 170 F N 2.376 122.342 119.950 0.026 0.000 2.523 170 F HA 0.893 5.420 4.527 0.001 0.000 0.329 170 F C 0.904 176.732 175.800 0.047 0.000 1.061 170 F CA -0.422 57.593 58.000 0.025 0.000 0.967 170 F CB 2.322 41.330 39.000 0.013 0.000 1.218 170 F HN 0.575 nan 8.300 nan 0.000 0.480 171 G N 0.214 109.173 108.800 0.266 0.000 2.571 171 G HA2 0.616 4.577 3.960 0.001 0.000 0.304 171 G HA3 0.616 4.577 3.960 0.001 0.000 0.304 171 G C -1.717 173.286 174.900 0.173 0.000 1.314 171 G CA -0.899 44.311 45.100 0.184 0.000 0.975 171 G HN 0.686 nan 8.290 nan 0.000 0.485 172 V N -0.384 119.610 119.914 0.134 0.000 2.667 172 V HA 1.059 5.179 4.120 0.001 0.000 0.308 172 V C 0.379 176.526 176.094 0.088 0.000 1.048 172 V CA -0.172 62.189 62.300 0.103 0.000 0.928 172 V CB 1.366 33.233 31.823 0.074 0.000 1.004 172 V HN 1.447 nan 8.190 nan 0.000 0.444 173 G N 2.440 111.287 108.800 0.077 0.000 2.649 173 G HA2 0.801 4.762 3.960 0.001 0.000 0.290 173 G HA3 0.801 4.762 3.960 0.001 0.000 0.290 173 G C -1.517 173.419 174.900 0.061 0.000 1.426 173 G CA -0.223 44.917 45.100 0.067 0.000 0.794 173 G HN 1.219 nan 8.290 nan 0.000 0.483 174 E N -1.562 118.673 120.200 0.059 0.000 2.460 174 E HA 0.830 5.181 4.350 0.001 0.000 0.277 174 E C -1.774 174.866 176.600 0.067 0.000 1.010 174 E CA -1.058 55.381 56.400 0.065 0.000 0.838 174 E CB 2.103 31.845 29.700 0.070 0.000 1.448 174 E HN 0.871 nan 8.360 nan 0.000 0.462 175 L N -0.513 120.757 121.223 0.080 0.000 2.588 175 L HA 0.780 5.120 4.340 0.001 0.000 0.263 175 L C -1.302 175.635 176.870 0.112 0.000 0.935 175 L CA 0.647 55.535 54.840 0.079 0.000 0.891 175 L CB 2.177 44.272 42.059 0.059 0.000 1.318 175 L HN 0.969 nan 8.230 nan 0.000 0.409 176 G N 5.325 114.202 108.800 0.128 0.000 1.882 176 G HA2 0.333 4.293 3.960 0.001 0.000 0.256 176 G HA3 0.333 4.293 3.960 0.001 0.000 0.256 176 G C -1.019 173.986 174.900 0.175 0.000 2.065 176 G CA -0.938 44.283 45.100 0.202 0.000 0.882 176 G HN 0.288 nan 8.290 nan 0.000 0.574 177 M N 1.579 121.281 119.600 0.170 0.000 2.261 177 M HA 0.357 4.837 4.480 0.001 0.000 0.350 177 M C 1.456 177.904 176.300 0.247 0.000 1.343 177 M CA 1.254 56.679 55.300 0.208 0.000 1.003 177 M CB -0.042 32.705 32.600 0.244 0.000 1.848 177 M HN 1.986 nan 8.290 nan 0.000 0.456 178 A N 3.027 125.937 122.820 0.150 0.000 3.384 178 A HA -0.247 4.073 4.320 0.001 0.000 0.260 178 A C 1.232 178.694 177.584 -0.203 0.000 1.168 178 A CA 1.140 53.193 52.037 0.027 0.000 1.253 178 A CB -2.313 16.780 19.000 0.154 0.000 1.122 178 A HN 0.916 nan 8.150 nan 0.000 0.934 179 N N 1.176 119.700 118.700 -0.293 0.000 2.443 179 N HA -0.116 4.624 4.740 0.001 0.000 0.184 179 N C 1.252 176.666 175.510 -0.160 0.000 1.037 179 N CA 2.496 55.287 53.050 -0.432 0.000 0.896 179 N CB -1.589 36.727 38.487 -0.285 0.000 0.959 179 N HN 1.165 nan 8.380 nan 0.000 0.442 180 T N -4.849 109.679 114.554 -0.043 0.000 3.072 180 T HA 0.015 4.366 4.350 0.001 0.000 0.266 180 T C 1.578 176.323 174.700 0.075 0.000 1.127 180 T CA 1.149 63.298 62.100 0.083 0.000 1.107 180 T CB -0.708 68.219 68.868 0.100 0.000 0.910 180 T HN 0.124 nan 8.240 nan 0.000 0.513 181 T N 2.901 117.441 114.554 -0.024 0.000 2.698 181 T HA 0.035 4.385 4.350 0.001 0.000 0.260 181 T C -0.502 174.189 174.700 -0.016 0.000 1.044 181 T CA 1.181 63.267 62.100 -0.023 0.000 1.149 181 T CB -1.101 67.734 68.868 -0.055 0.000 0.864 181 T HN 0.396 nan 8.240 nan 0.000 0.419 182 P HA 0.020 nan 4.420 nan 0.000 0.218 182 P C 1.367 178.655 177.300 -0.021 0.000 1.149 182 P CA 1.169 64.248 63.100 -0.035 0.000 0.817 182 P CB -0.217 31.468 31.700 -0.025 0.000 0.785 183 A N 0.799 123.607 122.820 -0.020 0.000 1.877 183 A HA -0.101 4.220 4.320 0.001 0.000 0.216 183 A C 2.490 180.076 177.584 0.004 0.000 1.186 183 A CA 2.372 54.368 52.037 -0.067 0.000 0.620 183 A CB -1.603 17.324 19.000 -0.122 0.000 0.822 183 A HN 0.218 nan 8.150 nan 0.000 0.443 184 A N -0.245 122.692 122.820 0.194 0.000 1.933 184 A HA 0.152 4.472 4.320 0.001 0.000 0.218 184 A C 2.488 180.125 177.584 0.088 0.000 1.175 184 A CA 2.110 54.294 52.037 0.244 0.000 0.628 184 A CB -0.983 18.139 19.000 0.203 0.000 0.814 184 A HN 1.067 nan 8.150 nan 0.000 0.444 185 A N -0.253 122.583 122.820 0.026 0.000 1.877 185 A HA -0.163 4.158 4.320 0.001 0.000 0.216 185 A C 2.281 179.823 177.584 -0.069 0.000 1.186 185 A CA 1.899 53.921 52.037 -0.025 0.000 0.620 185 A CB -0.578 18.399 19.000 -0.039 0.000 0.822 185 A HN 0.530 nan 8.150 nan 0.000 0.443 186 M N -0.683 118.876 119.600 -0.068 0.000 2.086 186 M HA -0.142 4.338 4.480 0.001 0.000 0.261 186 M C 2.184 178.462 176.300 -0.037 0.000 1.067 186 M CA 1.497 56.729 55.300 -0.114 0.000 1.116 186 M CB -0.740 31.868 32.600 0.013 0.000 1.348 186 M HN 0.261 nan 8.290 nan 0.000 0.407 187 V N -0.089 119.844 119.914 0.033 0.000 2.287 187 V HA -0.284 3.837 4.120 0.001 0.000 0.248 187 V C 2.592 178.702 176.094 0.025 0.000 1.053 187 V CA 2.246 64.589 62.300 0.071 0.000 1.027 187 V CB -0.851 31.027 31.823 0.092 0.000 0.646 187 V HN 0.543 nan 8.190 nan 0.000 0.447 188 S N -0.416 115.286 115.700 0.003 0.000 2.353 188 S HA -0.200 4.270 4.470 0.001 0.000 0.222 188 S C 1.985 176.545 174.600 -0.067 0.000 1.035 188 S CA 2.168 60.352 58.200 -0.026 0.000 1.025 188 S CB -0.288 62.899 63.200 -0.022 0.000 0.902 188 S HN 0.321 nan 8.310 nan 0.000 0.440 189 V N 1.068 120.902 119.914 -0.133 0.000 2.237 189 V HA -0.119 4.001 4.120 0.001 0.000 0.245 189 V C 2.240 178.229 176.094 -0.174 0.000 1.046 189 V CA 2.133 64.303 62.300 -0.215 0.000 1.007 189 V CB -1.006 30.591 31.823 -0.377 0.000 0.638 189 V HN 0.491 nan 8.190 nan 0.000 0.445 190 F N 1.216 121.135 119.950 -0.052 0.000 2.171 190 F HA -0.146 4.382 4.527 0.001 0.000 0.300 190 F C 2.643 178.391 175.800 -0.088 0.000 1.090 190 F CA 1.795 59.763 58.000 -0.053 0.000 1.293 190 F CB -1.169 37.801 39.000 -0.050 0.000 1.013 190 F HN 0.362 nan 8.300 nan 0.000 0.486 191 T N -3.828 110.730 114.554 0.006 0.000 3.044 191 T HA 0.363 4.714 4.350 0.001 0.000 0.250 191 T C 1.713 176.335 174.700 -0.131 0.000 1.081 191 T CA 0.524 62.466 62.100 -0.263 0.000 1.040 191 T CB -0.028 68.440 68.868 -0.666 0.000 0.962 191 T HN 0.428 nan 8.240 nan 0.000 0.506 192 G N 1.193 109.962 108.800 -0.051 0.000 2.160 192 G HA2 -0.242 3.718 3.960 0.001 0.000 0.251 192 G HA3 -0.242 3.718 3.960 0.001 0.000 0.251 192 G C 0.069 174.956 174.900 -0.022 0.000 1.008 192 G CA 0.214 45.302 45.100 -0.020 0.000 0.724 192 G HN 0.758 nan 8.290 nan 0.000 0.514 193 S N -0.405 115.270 115.700 -0.042 0.000 2.616 193 S HA 0.493 4.963 4.470 0.001 0.000 0.277 193 S C 0.079 174.673 174.600 -0.009 0.000 1.234 193 S CA -0.306 57.883 58.200 -0.018 0.000 1.028 193 S CB 1.753 64.941 63.200 -0.020 0.000 0.988 193 S HN 0.482 nan 8.310 nan 0.000 0.522 194 D N 0.850 121.250 120.400 -0.000 0.000 2.414 194 D HA 0.382 5.023 4.640 0.001 0.000 0.242 194 D C 1.129 177.429 176.300 0.001 0.000 1.129 194 D CA 0.162 54.161 54.000 -0.002 0.000 0.885 194 D CB 0.759 41.559 40.800 -0.000 0.000 1.198 194 D HN 0.468 nan 8.370 nan 0.000 0.437 195 A N 3.742 126.560 122.820 -0.003 0.000 1.927 195 A HA -0.271 4.049 4.320 0.001 0.000 0.220 195 A C 2.239 179.823 177.584 -0.000 0.000 1.185 195 A CA 2.859 54.896 52.037 0.000 0.000 0.639 195 A CB -1.420 17.575 19.000 -0.008 0.000 0.820 195 A HN 0.704 nan 8.150 nan 0.000 0.451 196 K N -0.093 120.304 120.400 -0.005 0.000 2.152 196 K HA -0.173 4.148 4.320 0.001 0.000 0.206 196 K C 1.743 178.339 176.600 -0.006 0.000 1.048 196 K CA 1.867 58.149 56.287 -0.009 0.000 0.933 196 K CB -0.825 31.670 32.500 -0.009 0.000 0.721 196 K HN 0.795 nan 8.250 nan 0.000 0.447 197 E N -0.065 120.137 120.200 0.003 0.000 2.204 197 E HA -0.072 4.279 4.350 0.001 0.000 0.194 197 E C 1.694 178.302 176.600 0.014 0.000 0.989 197 E CA 1.454 57.860 56.400 0.010 0.000 0.824 197 E CB 0.134 29.846 29.700 0.020 0.000 0.756 197 E HN 0.564 nan 8.360 nan 0.000 0.477 198 V N -2.475 117.453 119.914 0.023 0.000 3.380 198 V HA 0.228 4.349 4.120 0.001 0.000 0.307 198 V C 0.389 176.484 176.094 0.001 0.000 1.434 198 V CA -0.462 61.864 62.300 0.045 0.000 1.075 198 V CB 0.587 32.489 31.823 0.130 0.000 0.954 198 V HN -0.192 nan 8.190 nan 0.000 0.444 199 V N 2.344 122.242 119.914 -0.026 0.000 2.406 199 V HA 0.815 4.935 4.120 0.001 0.000 0.272 199 V C 1.045 177.075 176.094 -0.106 0.000 1.043 199 V CA 0.695 62.965 62.300 -0.050 0.000 0.915 199 V CB 0.729 32.536 31.823 -0.026 0.000 0.988 199 V HN 0.557 nan 8.190 nan 0.000 0.466 200 G N 3.300 112.000 108.800 -0.167 0.000 2.887 200 G HA2 0.541 4.501 3.960 0.001 0.000 0.277 200 G HA3 0.541 4.501 3.960 0.001 0.000 0.277 200 G C 0.543 175.375 174.900 -0.113 0.000 1.346 200 G CA -0.575 44.423 45.100 -0.170 0.000 1.058 200 G HN 0.834 nan 8.290 nan 0.000 0.535 201 I N -1.568 118.945 120.570 -0.095 0.000 3.564 201 I HA 0.343 4.513 4.170 0.001 0.000 0.294 201 I C 1.479 177.564 176.117 -0.054 0.000 1.289 201 I CA 0.488 61.749 61.300 -0.064 0.000 1.325 201 I CB -0.651 37.320 38.000 -0.048 0.000 1.039 201 I HN 0.873 nan 8.210 nan 0.000 0.474 202 G N 1.961 110.722 108.800 -0.065 0.000 2.652 202 G HA2 -0.384 3.577 3.960 0.001 0.000 0.318 202 G HA3 -0.384 3.577 3.960 0.001 0.000 0.318 202 G C 0.463 175.357 174.900 -0.010 0.000 1.295 202 G CA 0.524 45.606 45.100 -0.030 0.000 0.999 202 G HN 1.096 nan 8.290 nan 0.000 0.548 203 A N 0.522 123.346 122.820 0.006 0.000 3.056 203 A HA 0.532 4.852 4.320 0.001 0.000 0.274 203 A C 1.020 178.610 177.584 0.010 0.000 1.661 203 A CA 0.927 52.974 52.037 0.018 0.000 1.363 203 A CB -0.939 18.083 19.000 0.037 0.000 1.139 203 A HN 1.554 nan 8.150 nan 0.000 0.598 204 N N -0.839 117.861 118.700 -0.000 0.000 2.783 204 N HA -0.148 4.593 4.740 0.001 0.000 0.247 204 N C -0.390 175.113 175.510 -0.013 0.000 1.089 204 N CA 0.724 53.772 53.050 -0.004 0.000 0.690 204 N CB -1.497 36.993 38.487 0.005 0.000 0.991 204 N HN 0.629 nan 8.380 nan 0.000 0.552 205 L N 1.370 122.579 121.223 -0.024 0.000 2.410 205 L HA 0.323 4.663 4.340 0.001 0.000 0.273 205 L C -1.658 175.192 176.870 -0.034 0.000 1.152 205 L CA -0.808 54.011 54.840 -0.036 0.000 0.855 205 L CB 0.257 42.286 42.059 -0.050 0.000 1.129 205 L HN -0.043 nan 8.230 nan 0.000 0.463 206 P HA 0.127 nan 4.420 nan 0.000 0.265 206 P C -2.159 175.122 177.300 -0.032 0.000 1.193 206 P CA -0.691 62.392 63.100 -0.029 0.000 0.765 206 P CB -0.105 31.578 31.700 -0.028 0.000 0.823 207 P HA -0.267 nan 4.420 nan 0.000 0.217 207 P C 1.804 179.087 177.300 -0.029 0.000 1.148 207 P CA 2.305 65.389 63.100 -0.028 0.000 0.834 207 P CB -0.329 31.358 31.700 -0.023 0.000 0.783 208 S N -0.795 114.888 115.700 -0.028 0.000 2.368 208 S HA -0.091 4.379 4.470 0.001 0.000 0.225 208 S C 2.294 176.873 174.600 -0.035 0.000 1.030 208 S CA 1.842 60.025 58.200 -0.028 0.000 0.999 208 S CB -1.286 61.899 63.200 -0.026 0.000 0.844 208 S HN 0.484 nan 8.310 nan 0.000 0.459 209 R N 1.291 121.766 120.500 -0.042 0.000 2.357 209 R HA 0.371 4.711 4.340 0.001 0.000 0.202 209 R C 1.968 178.235 176.300 -0.054 0.000 1.047 209 R CA 1.061 57.130 56.100 -0.053 0.000 1.034 209 R CB -1.455 28.806 30.300 -0.065 0.000 0.875 209 R HN 0.710 nan 8.270 nan 0.000 0.473 210 I N 0.889 121.432 120.570 -0.046 0.000 2.127 210 I HA -0.278 3.892 4.170 0.001 0.000 0.241 210 I C 1.475 177.567 176.117 -0.042 0.000 1.075 210 I CA 1.847 63.119 61.300 -0.045 0.000 1.334 210 I CB -0.515 37.460 38.000 -0.041 0.000 1.040 210 I HN 0.306 nan 8.210 nan 0.000 0.405 211 D N 0.849 121.227 120.400 -0.037 0.000 2.170 211 D HA -0.257 4.383 4.640 0.001 0.000 0.193 211 D C 1.795 178.074 176.300 -0.036 0.000 1.004 211 D CA 1.706 55.686 54.000 -0.033 0.000 0.860 211 D CB -0.614 40.169 40.800 -0.029 0.000 0.931 211 D HN 0.338 nan 8.370 nan 0.000 0.448 212 N N 0.824 119.498 118.700 -0.043 0.000 2.069 212 N HA -0.189 4.551 4.740 0.001 0.000 0.191 212 N C 1.543 177.022 175.510 -0.052 0.000 1.031 212 N CA 1.578 54.599 53.050 -0.049 0.000 0.852 212 N CB -0.049 38.401 38.487 -0.061 0.000 1.018 212 N HN 0.072 nan 8.380 nan 0.000 0.423 213 K N -0.266 120.100 120.400 -0.056 0.000 2.103 213 K HA -0.092 4.229 4.320 0.001 0.000 0.207 213 K C 1.699 178.275 176.600 -0.040 0.000 1.048 213 K CA 1.273 57.527 56.287 -0.055 0.000 0.930 213 K CB -0.093 32.372 32.500 -0.058 0.000 0.716 213 K HN 0.069 nan 8.250 nan 0.000 0.444 214 V N 1.441 121.334 119.914 -0.035 0.000 2.343 214 V HA -0.250 3.871 4.120 0.001 0.000 0.247 214 V C 2.478 178.556 176.094 -0.026 0.000 1.051 214 V CA 2.476 64.760 62.300 -0.027 0.000 1.036 214 V CB -1.057 30.751 31.823 -0.024 0.000 0.654 214 V HN 0.653 nan 8.190 nan 0.000 0.451 215 D N -0.326 120.057 120.400 -0.029 0.000 2.104 215 D HA -0.184 4.457 4.640 0.001 0.000 0.194 215 D C 2.148 178.432 176.300 -0.027 0.000 0.994 215 D CA 1.856 55.840 54.000 -0.027 0.000 0.830 215 D CB -0.548 40.235 40.800 -0.028 0.000 0.959 215 D HN 0.268 nan 8.370 nan 0.000 0.452 216 V N 0.547 120.441 119.914 -0.032 0.000 2.332 216 V HA -0.221 3.900 4.120 0.001 0.000 0.248 216 V C 2.963 179.040 176.094 -0.028 0.000 1.055 216 V CA 1.660 63.941 62.300 -0.032 0.000 1.038 216 V CB -0.345 31.454 31.823 -0.040 0.000 0.651 216 V HN 0.526 nan 8.190 nan 0.000 0.450 217 V N 0.011 119.909 119.914 -0.026 0.000 2.261 217 V HA -0.283 3.838 4.120 0.001 0.000 0.246 217 V C 2.607 178.686 176.094 -0.025 0.000 1.047 217 V CA 2.252 64.538 62.300 -0.023 0.000 1.015 217 V CB -0.815 30.999 31.823 -0.015 0.000 0.642 217 V HN 0.491 nan 8.190 nan 0.000 0.446 218 R N -0.281 120.204 120.500 -0.024 0.000 2.083 218 R HA -0.187 4.153 4.340 0.001 0.000 0.237 218 R C 2.530 178.815 176.300 -0.025 0.000 1.137 218 R CA 1.752 57.837 56.100 -0.024 0.000 0.951 218 R CB -0.442 29.846 30.300 -0.021 0.000 0.851 218 R HN 0.421 nan 8.270 nan 0.000 0.434 219 R N 0.394 120.880 120.500 -0.023 0.000 2.091 219 R HA -0.125 4.216 4.340 0.001 0.000 0.238 219 R C 2.393 178.679 176.300 -0.024 0.000 1.136 219 R CA 1.580 57.667 56.100 -0.022 0.000 0.959 219 R CB -0.392 29.895 30.300 -0.021 0.000 0.856 219 R HN 0.260 nan 8.270 nan 0.000 0.437 220 A N 0.723 123.528 122.820 -0.026 0.000 1.908 220 A HA -0.174 4.147 4.320 0.001 0.000 0.218 220 A C 2.105 179.667 177.584 -0.036 0.000 1.181 220 A CA 1.400 53.420 52.037 -0.029 0.000 0.627 220 A CB -0.492 18.490 19.000 -0.030 0.000 0.818 220 A HN 0.241 nan 8.150 nan 0.000 0.445 221 I N -0.535 120.011 120.570 -0.040 0.000 2.193 221 I HA -0.220 3.950 4.170 0.001 0.000 0.240 221 I C 3.017 179.110 176.117 -0.039 0.000 1.084 221 I CA 0.939 62.211 61.300 -0.048 0.000 1.365 221 I CB -0.444 37.526 38.000 -0.052 0.000 1.064 221 I HN 0.344 nan 8.210 nan 0.000 0.410 222 A N 1.243 124.044 122.820 -0.031 0.000 1.873 222 A HA -0.223 4.098 4.320 0.001 0.000 0.218 222 A C 2.321 179.891 177.584 -0.023 0.000 1.193 222 A CA 1.805 53.827 52.037 -0.025 0.000 0.629 222 A CB -0.996 17.992 19.000 -0.021 0.000 0.826 222 A HN 0.385 nan 8.150 nan 0.000 0.447 223 I N -0.082 120.475 120.570 -0.022 0.000 2.226 223 I HA -0.255 3.916 4.170 0.001 0.000 0.245 223 I C 2.025 178.129 176.117 -0.021 0.000 1.100 223 I CA 1.417 62.705 61.300 -0.019 0.000 1.374 223 I CB -0.349 37.641 38.000 -0.017 0.000 1.057 223 I HN 0.400 nan 8.210 nan 0.000 0.413 224 N N -0.008 118.675 118.700 -0.027 0.000 2.395 224 N HA -0.066 4.675 4.740 0.001 0.000 0.175 224 N C -0.044 175.447 175.510 -0.032 0.000 1.029 224 N CA 0.326 53.359 53.050 -0.029 0.000 0.897 224 N CB 0.158 38.624 38.487 -0.035 0.000 0.991 224 N HN 0.222 nan 8.380 nan 0.000 0.441 225 Q N 0.180 119.958 119.800 -0.037 0.000 2.453 225 Q HA -0.112 4.229 4.340 0.001 0.000 0.330 225 Q C -2.443 173.530 176.000 -0.046 0.000 1.417 225 Q CA 0.467 56.248 55.803 -0.038 0.000 0.902 225 Q CB -1.705 27.017 28.738 -0.026 0.000 1.154 225 Q HN 0.411 nan 8.270 nan 0.000 0.395 226 P HA 0.079 nan 4.420 nan 0.000 0.275 226 P C 0.074 177.324 177.300 -0.083 0.000 1.227 226 P CA -0.171 62.880 63.100 -0.082 0.000 0.781 226 P CB 0.609 32.230 31.700 -0.130 0.000 0.906 227 N N 4.029 122.693 118.700 -0.060 0.000 2.437 227 N HA 0.142 4.882 4.740 0.001 0.000 0.243 227 N C -1.640 173.846 175.510 -0.040 0.000 1.041 227 N CA -2.542 50.485 53.050 -0.037 0.000 0.940 227 N CB 0.347 38.829 38.487 -0.009 0.000 1.133 227 N HN 0.133 nan 8.380 nan 0.000 0.506 228 P HA -0.149 nan 4.420 nan 0.000 0.221 228 P C 0.950 178.336 177.300 0.144 0.000 1.145 228 P CA 1.369 64.456 63.100 -0.022 0.000 0.795 228 P CB 0.137 31.835 31.700 -0.004 0.000 0.775 229 R N -0.144 120.413 120.500 0.094 0.000 2.299 229 R HA 0.031 4.371 4.340 0.001 0.000 0.197 229 R C 0.756 177.122 176.300 0.110 0.000 0.971 229 R CA 0.928 57.091 56.100 0.105 0.000 1.030 229 R CB -1.159 29.178 30.300 0.063 0.000 0.932 229 R HN 0.143 nan 8.270 nan 0.000 0.477 230 D N -0.894 119.572 120.400 0.110 0.000 2.438 230 D HA 0.310 4.950 4.640 0.001 0.000 0.257 230 D C 1.312 177.702 176.300 0.150 0.000 1.148 230 D CA -0.069 53.990 54.000 0.099 0.000 0.902 230 D CB 0.856 41.687 40.800 0.053 0.000 1.062 230 D HN 0.073 nan 8.370 nan 0.000 0.518 231 G N 2.890 111.822 108.800 0.219 0.000 2.469 231 G HA2 -0.246 3.714 3.960 0.001 0.000 0.220 231 G HA3 -0.246 3.714 3.960 0.001 0.000 0.220 231 G C 1.564 176.582 174.900 0.196 0.000 1.136 231 G CA 0.562 45.853 45.100 0.318 0.000 0.759 231 G HN 0.597 nan 8.290 nan 0.000 0.562 232 I N 0.511 121.148 120.570 0.110 0.000 2.394 232 I HA -0.093 4.078 4.170 0.001 0.000 0.251 232 I C 2.367 178.519 176.117 0.058 0.000 1.136 232 I CA 1.310 62.655 61.300 0.075 0.000 1.425 232 I CB -0.168 37.862 38.000 0.051 0.000 1.079 232 I HN 0.142 nan 8.210 nan 0.000 0.425 233 D N 0.630 121.059 120.400 0.049 0.000 2.097 233 D HA -0.153 4.488 4.640 0.001 0.000 0.195 233 D C 2.184 178.480 176.300 -0.006 0.000 0.989 233 D CA 1.263 55.273 54.000 0.018 0.000 0.827 233 D CB 0.149 40.955 40.800 0.009 0.000 0.966 233 D HN 0.046 nan 8.370 nan 0.000 0.456 234 V N 0.492 120.394 119.914 -0.020 0.000 2.295 234 V HA -0.221 3.899 4.120 0.001 0.000 0.246 234 V C 2.686 178.754 176.094 -0.043 0.000 1.049 234 V CA 1.324 63.559 62.300 -0.108 0.000 1.024 234 V CB -0.609 31.013 31.823 -0.334 0.000 0.648 234 V HN 0.313 nan 8.190 nan 0.000 0.447 235 L N 0.894 122.142 121.223 0.041 0.000 2.013 235 L HA -0.228 4.113 4.340 0.001 0.000 0.212 235 L C 2.784 179.670 176.870 0.026 0.000 1.073 235 L CA 2.164 57.037 54.840 0.055 0.000 0.753 235 L CB -0.686 41.425 42.059 0.087 0.000 0.890 235 L HN 0.596 nan 8.230 nan 0.000 0.432 236 S N -0.877 114.838 115.700 0.026 0.000 2.383 236 S HA -0.178 4.292 4.470 0.001 0.000 0.227 236 S C 1.936 176.533 174.600 -0.005 0.000 1.026 236 S CA 0.875 59.088 58.200 0.022 0.000 0.981 236 S CB -0.146 63.074 63.200 0.032 0.000 0.818 236 S HN 0.366 nan 8.310 nan 0.000 0.472 237 K N 0.615 121.004 120.400 -0.018 0.000 2.029 237 K HA 0.108 4.429 4.320 0.001 0.000 0.205 237 K C 1.756 178.332 176.600 -0.040 0.000 1.042 237 K CA 1.459 57.728 56.287 -0.030 0.000 0.949 237 K CB -0.093 32.383 32.500 -0.040 0.000 0.740 237 K HN 0.456 nan 8.250 nan 0.000 0.442 238 V N -2.465 117.419 119.914 -0.050 0.000 3.176 238 V HA 0.365 4.485 4.120 0.001 0.000 0.332 238 V C 0.560 176.634 176.094 -0.033 0.000 1.414 238 V CA -0.261 62.010 62.300 -0.049 0.000 1.133 238 V CB 0.214 31.995 31.823 -0.069 0.000 1.088 238 V HN 0.215 nan 8.190 nan 0.000 0.473 239 G N 0.334 109.121 108.800 -0.021 0.000 2.882 239 G HA2 0.749 4.710 3.960 0.001 0.000 0.164 239 G HA3 0.749 4.710 3.960 0.001 0.000 0.164 239 G C 0.079 174.986 174.900 0.012 0.000 1.429 239 G CA -0.262 44.842 45.100 0.007 0.000 1.059 239 G HN 1.135 nan 8.290 nan 0.000 0.581 240 G N -2.671 106.137 108.800 0.012 0.000 2.623 240 G HA2 0.436 4.396 3.960 0.001 0.000 0.290 240 G HA3 0.436 4.396 3.960 0.001 0.000 0.290 240 G C 0.083 174.940 174.900 -0.070 0.000 1.437 240 G CA -0.632 44.410 45.100 -0.098 0.000 0.798 240 G HN 0.301 nan 8.290 nan 0.000 0.488 241 F N 0.362 120.264 119.950 -0.080 0.000 2.171 241 F HA -0.090 4.437 4.527 0.001 0.000 0.300 241 F C 2.736 178.518 175.800 -0.029 0.000 1.090 241 F CA 1.375 59.337 58.000 -0.064 0.000 1.293 241 F CB 0.111 39.051 39.000 -0.099 0.000 1.013 241 F HN 0.536 nan 8.300 nan 0.000 0.486 242 D N 1.169 121.662 120.400 0.155 0.000 2.097 242 D HA -0.200 4.440 4.640 0.001 0.000 0.195 242 D C 1.979 178.344 176.300 0.107 0.000 0.989 242 D CA 1.420 55.498 54.000 0.129 0.000 0.827 242 D CB -1.110 39.784 40.800 0.157 0.000 0.966 242 D HN 0.294 nan 8.370 nan 0.000 0.456 243 L N 0.232 121.524 121.223 0.114 0.000 2.046 243 L HA -0.126 4.214 4.340 0.001 0.000 0.208 243 L C 2.788 179.699 176.870 0.068 0.000 1.077 243 L CA 0.752 55.638 54.840 0.076 0.000 0.747 243 L CB -0.491 41.609 42.059 0.070 0.000 0.896 243 L HN -0.021 nan 8.230 nan 0.000 0.432 244 V N 0.488 120.455 119.914 0.088 0.000 2.295 244 V HA -0.221 3.899 4.120 0.001 0.000 0.246 244 V C 2.685 178.812 176.094 0.054 0.000 1.049 244 V CA 2.068 64.416 62.300 0.080 0.000 1.024 244 V CB -1.318 30.573 31.823 0.115 0.000 0.648 244 V HN 0.575 nan 8.190 nan 0.000 0.447 245 G N -0.626 108.209 108.800 0.058 0.000 2.440 245 G HA2 -0.302 3.658 3.960 0.001 0.000 0.218 245 G HA3 -0.302 3.658 3.960 0.001 0.000 0.218 245 G C 1.614 176.522 174.900 0.014 0.000 1.154 245 G CA 1.297 46.412 45.100 0.025 0.000 0.767 245 G HN 0.434 nan 8.290 nan 0.000 0.552 246 M N 0.348 119.963 119.600 0.025 0.000 2.086 246 M HA -0.084 4.397 4.480 0.001 0.000 0.261 246 M C 2.810 179.112 176.300 0.002 0.000 1.067 246 M CA 1.858 57.168 55.300 0.017 0.000 1.116 246 M CB -0.773 31.840 32.600 0.023 0.000 1.348 246 M HN 0.155 nan 8.290 nan 0.000 0.407 247 T N 0.317 114.875 114.554 0.007 0.000 2.720 247 T HA -0.118 4.232 4.350 0.001 0.000 0.268 247 T C 1.817 176.505 174.700 -0.020 0.000 1.037 247 T CA 1.616 63.714 62.100 -0.004 0.000 1.144 247 T CB -0.830 68.045 68.868 0.011 0.000 0.864 247 T HN 0.656 nan 8.240 nan 0.000 0.444 248 G N 0.817 109.607 108.800 -0.017 0.000 2.432 248 G HA2 -0.149 3.811 3.960 0.001 0.000 0.219 248 G HA3 -0.149 3.811 3.960 0.001 0.000 0.219 248 G C 1.683 176.541 174.900 -0.070 0.000 1.135 248 G CA 0.668 45.747 45.100 -0.035 0.000 0.767 248 G HN 0.439 nan 8.290 nan 0.000 0.550 249 V N 0.947 120.818 119.914 -0.072 0.000 2.358 249 V HA -0.182 3.939 4.120 0.001 0.000 0.246 249 V C 2.887 178.877 176.094 -0.173 0.000 1.047 249 V CA 1.997 64.214 62.300 -0.139 0.000 1.035 249 V CB -0.348 31.415 31.823 -0.100 0.000 0.658 249 V HN 0.387 nan 8.190 nan 0.000 0.452 250 M N -0.792 118.752 119.600 -0.093 0.000 2.117 250 M HA -0.172 4.309 4.480 0.001 0.000 0.262 250 M C 2.143 178.387 176.300 -0.093 0.000 1.065 250 M CA 1.955 57.214 55.300 -0.069 0.000 1.114 250 M CB -0.466 32.119 32.600 -0.024 0.000 1.361 250 M HN 0.256 nan 8.290 nan 0.000 0.408 251 L N -0.727 120.444 121.223 -0.087 0.000 2.093 251 L HA -0.089 4.252 4.340 0.001 0.000 0.208 251 L C 2.702 179.490 176.870 -0.137 0.000 1.085 251 L CA 1.240 56.025 54.840 -0.091 0.000 0.755 251 L CB -1.268 40.753 42.059 -0.062 0.000 0.904 251 L HN 0.410 nan 8.230 nan 0.000 0.435 252 G N -0.300 108.403 108.800 -0.162 0.000 2.404 252 G HA2 -0.220 3.740 3.960 0.001 0.000 0.215 252 G HA3 -0.220 3.740 3.960 0.001 0.000 0.215 252 G C 1.790 176.530 174.900 -0.266 0.000 1.174 252 G CA 0.782 45.762 45.100 -0.199 0.000 0.780 252 G HN 0.445 nan 8.290 nan 0.000 0.537 253 A N 1.179 123.793 122.820 -0.343 0.000 1.902 253 A HA 0.266 4.587 4.320 0.001 0.000 0.217 253 A C 2.814 180.214 177.584 -0.306 0.000 1.181 253 A CA 2.269 54.115 52.037 -0.319 0.000 0.623 253 A CB -0.790 18.047 19.000 -0.271 0.000 0.818 253 A HN 0.770 nan 8.150 nan 0.000 0.443 254 A N -0.130 122.476 122.820 -0.357 0.000 1.902 254 A HA -0.156 4.165 4.320 0.001 0.000 0.217 254 A C 2.177 179.398 177.584 -0.605 0.000 1.181 254 A CA 2.152 53.774 52.037 -0.691 0.000 0.623 254 A CB -0.452 18.346 19.000 -0.336 0.000 0.818 254 A HN 0.462 nan 8.150 nan 0.000 0.443 255 R N -0.286 120.026 120.500 -0.313 0.000 2.096 255 R HA -0.110 4.231 4.340 0.001 0.000 0.235 255 R C 1.837 178.022 176.300 -0.193 0.000 1.127 255 R CA 2.014 57.989 56.100 -0.207 0.000 0.968 255 R CB -1.583 28.635 30.300 -0.136 0.000 0.861 255 R HN 0.465 nan 8.270 nan 0.000 0.440 256 c N 0.016 118.498 118.600 -0.198 0.000 2.522 256 c HA 0.306 4.877 4.570 0.001 0.000 0.271 256 c C 1.275 175.292 174.090 -0.122 0.000 1.425 256 c CA 0.818 57.075 56.329 -0.120 0.000 1.751 256 c CB -1.557 40.910 42.510 -0.072 0.000 1.775 256 c HN 0.783 nan 8.230 nan 0.000 0.557 257 G N 0.852 109.479 108.800 -0.288 0.000 2.176 257 G HA2 -0.232 3.729 3.960 0.001 0.000 0.252 257 G HA3 -0.232 3.729 3.960 0.001 0.000 0.252 257 G C -0.191 174.715 174.900 0.010 0.000 1.024 257 G CA 0.445 45.417 45.100 -0.214 0.000 0.755 257 G HN 0.543 nan 8.290 nan 0.000 0.507 258 L N 0.224 121.425 121.223 -0.038 0.000 2.319 258 L HA 0.654 4.994 4.340 0.001 0.000 0.267 258 L C -1.977 175.055 176.870 0.270 0.000 1.011 258 L CA -2.742 52.202 54.840 0.173 0.000 0.818 258 L CB 2.385 44.598 42.059 0.256 0.000 1.316 258 L HN -0.098 nan 8.230 nan 0.000 0.432 259 P HA 0.232 nan 4.420 nan 0.000 0.282 259 P C -1.257 176.215 177.300 0.287 0.000 1.249 259 P CA -0.323 62.935 63.100 0.264 0.000 0.806 259 P CB 1.586 33.388 31.700 0.170 0.000 0.984 260 V N 3.662 123.721 119.914 0.242 0.000 2.531 260 V HA 0.316 4.437 4.120 0.001 0.000 0.301 260 V C 0.302 176.503 176.094 0.177 0.000 1.034 260 V CA -0.742 61.694 62.300 0.227 0.000 0.865 260 V CB 1.676 33.596 31.823 0.161 0.000 0.995 260 V HN 0.400 nan 8.190 nan 0.000 0.424 261 L N 4.975 126.304 121.223 0.177 0.000 2.290 261 L HA 0.376 4.717 4.340 0.001 0.000 0.284 261 L C -0.152 176.811 176.870 0.155 0.000 1.078 261 L CA -0.398 54.540 54.840 0.163 0.000 0.815 261 L CB 1.196 43.350 42.059 0.158 0.000 1.162 261 L HN 0.444 nan 8.230 nan 0.000 0.435 262 L N 3.133 124.447 121.223 0.152 0.000 2.476 262 L HA 0.136 4.477 4.340 0.001 0.000 0.255 262 L C 0.502 177.484 176.870 0.186 0.000 1.218 262 L CA 0.736 55.669 54.840 0.156 0.000 0.819 262 L CB 0.528 42.693 42.059 0.175 0.000 1.119 262 L HN 0.624 nan 8.230 nan 0.000 0.485 263 D N -1.079 119.418 120.400 0.162 0.000 3.305 263 D HA 0.369 5.010 4.640 0.001 0.000 0.221 263 D C 0.325 176.732 176.300 0.179 0.000 1.187 263 D CA 0.530 54.649 54.000 0.198 0.000 1.276 263 D CB 0.241 41.116 40.800 0.125 0.000 0.924 263 D HN 0.505 nan 8.370 nan 0.000 0.189 264 G N -1.110 107.679 108.800 -0.019 0.000 3.039 264 G HA2 0.200 4.160 3.960 0.001 0.000 0.159 264 G HA3 0.200 4.160 3.960 0.001 0.000 0.159 264 G C 0.501 174.720 174.900 -1.136 0.000 1.284 264 G CA -0.253 44.606 45.100 -0.402 0.000 0.996 264 G HN 0.367 nan 8.290 nan 0.000 0.592 265 F N -0.056 119.345 119.950 -0.916 0.000 2.091 265 F HA -0.139 4.388 4.527 0.001 0.000 0.299 265 F C 2.519 178.072 175.800 -0.412 0.000 1.103 265 F CA 1.237 58.806 58.000 -0.718 0.000 1.228 265 F CB 0.123 38.976 39.000 -0.246 0.000 0.984 265 F HN 0.006 nan 8.300 nan 0.000 0.477 266 L N 0.321 121.382 121.223 -0.269 0.000 2.012 266 L HA -0.237 4.104 4.340 0.001 0.000 0.210 266 L C 2.846 179.570 176.870 -0.244 0.000 1.073 266 L CA 2.178 56.879 54.840 -0.232 0.000 0.748 266 L CB -2.231 39.788 42.059 -0.067 0.000 0.891 266 L HN 0.389 nan 8.230 nan 0.000 0.431 267 S N -1.019 114.544 115.700 -0.229 0.000 2.382 267 S HA -0.215 4.256 4.470 0.001 0.000 0.228 267 S C 2.127 176.698 174.600 -0.047 0.000 1.027 267 S CA 0.873 59.007 58.200 -0.110 0.000 0.991 267 S CB -0.901 62.279 63.200 -0.035 0.000 0.823 267 S HN 0.518 nan 8.310 nan 0.000 0.469 268 Y N 1.856 122.062 120.300 -0.158 0.000 2.165 268 Y HA -0.111 4.439 4.550 0.001 0.000 0.286 268 Y C 3.224 179.000 175.900 -0.208 0.000 1.155 268 Y CA 0.638 58.627 58.100 -0.184 0.000 1.164 268 Y CB -0.712 37.629 38.460 -0.199 0.000 0.978 268 Y HN 0.279 nan 8.280 nan 0.000 0.513 269 S N 0.343 115.939 115.700 -0.172 0.000 2.359 269 S HA -0.294 4.177 4.470 0.001 0.000 0.223 269 S C 2.317 176.900 174.600 -0.029 0.000 1.039 269 S CA 1.290 59.411 58.200 -0.131 0.000 1.042 269 S CB -0.611 62.462 63.200 -0.213 0.000 0.915 269 S HN 0.550 nan 8.310 nan 0.000 0.439 270 A N 1.082 123.879 122.820 -0.039 0.000 1.972 270 A HA 0.148 4.468 4.320 0.001 0.000 0.219 270 A C 2.298 179.860 177.584 -0.037 0.000 1.169 270 A CA 1.681 53.711 52.037 -0.013 0.000 0.635 270 A CB -0.917 18.079 19.000 -0.006 0.000 0.810 270 A HN 0.528 nan 8.150 nan 0.000 0.446 271 A N -0.266 122.533 122.820 -0.035 0.000 1.930 271 A HA 0.018 4.338 4.320 0.001 0.000 0.217 271 A C 2.134 179.637 177.584 -0.135 0.000 1.175 271 A CA 1.343 53.350 52.037 -0.050 0.000 0.627 271 A CB -0.550 18.447 19.000 -0.005 0.000 0.815 271 A HN 0.457 nan 8.150 nan 0.000 0.443 272 L N -0.671 120.442 121.223 -0.183 0.000 2.042 272 L HA -0.229 4.112 4.340 0.001 0.000 0.210 272 L C 3.115 179.558 176.870 -0.711 0.000 1.076 272 L CA 1.188 55.786 54.840 -0.402 0.000 0.749 272 L CB -0.521 41.314 42.059 -0.373 0.000 0.893 272 L HN 0.441 nan 8.230 nan 0.000 0.432 273 A N -0.126 122.379 122.820 -0.526 0.000 1.877 273 A HA -0.191 4.130 4.320 0.001 0.000 0.216 273 A C 2.523 179.987 177.584 -0.199 0.000 1.186 273 A CA 1.809 53.638 52.037 -0.346 0.000 0.620 273 A CB -0.823 18.216 19.000 0.065 0.000 0.822 273 A HN 0.407 nan 8.150 nan 0.000 0.443 274 A N -1.071 121.670 122.820 -0.132 0.000 1.902 274 A HA -0.184 4.136 4.320 0.001 0.000 0.217 274 A C 2.258 179.786 177.584 -0.092 0.000 1.181 274 A CA 1.744 53.733 52.037 -0.080 0.000 0.623 274 A CB -1.252 17.717 19.000 -0.050 0.000 0.818 274 A HN 0.617 nan 8.150 nan 0.000 0.443 275 C N -1.339 117.880 119.300 -0.136 0.000 2.446 275 C HA -0.009 4.451 4.460 0.001 0.000 0.279 275 C C 2.752 177.667 174.990 -0.124 0.000 1.366 275 C CA 1.233 60.182 59.018 -0.114 0.000 1.763 275 C CB -0.892 26.777 27.740 -0.119 0.000 1.929 275 C HN 0.744 nan 8.230 nan 0.000 0.509 276 Q N 1.094 120.774 119.800 -0.199 0.000 2.083 276 Q HA 0.042 4.383 4.340 0.001 0.000 0.198 276 Q C 1.858 177.829 176.000 -0.048 0.000 0.969 276 Q CA 1.618 57.335 55.803 -0.143 0.000 0.838 276 Q CB -0.340 28.267 28.738 -0.218 0.000 0.900 276 Q HN 0.654 nan 8.270 nan 0.000 0.436 277 I N -0.263 120.280 120.570 -0.045 0.000 2.315 277 I HA -0.044 4.127 4.170 0.001 0.000 0.248 277 I C 0.327 176.438 176.117 -0.010 0.000 1.117 277 I CA 0.854 62.149 61.300 -0.008 0.000 1.404 277 I CB 0.077 38.075 38.000 -0.003 0.000 1.071 277 I HN 0.152 nan 8.210 nan 0.000 0.419 278 A N -0.139 122.669 122.820 -0.020 0.000 2.611 278 A HA 0.458 4.779 4.320 0.001 0.000 0.282 278 A C -2.204 175.377 177.584 -0.006 0.000 1.114 278 A CA -0.832 51.200 52.037 -0.008 0.000 0.800 278 A CB 0.371 19.369 19.000 -0.004 0.000 1.325 278 A HN -0.137 nan 8.150 nan 0.000 0.411 279 P HA -0.118 nan 4.420 nan 0.000 0.220 279 P C 1.599 178.908 177.300 0.015 0.000 1.148 279 P CA 1.794 64.890 63.100 -0.007 0.000 0.803 279 P CB 0.268 31.963 31.700 -0.009 0.000 0.782 280 A N -0.704 122.137 122.820 0.035 0.000 2.225 280 A HA -0.095 4.226 4.320 0.001 0.000 0.215 280 A C 2.145 179.819 177.584 0.151 0.000 1.164 280 A CA 1.099 53.183 52.037 0.077 0.000 0.710 280 A CB -1.462 17.587 19.000 0.082 0.000 0.780 280 A HN 0.074 nan 8.150 nan 0.000 0.473 281 V N -0.414 119.563 119.914 0.105 0.000 2.591 281 V HA -0.170 3.951 4.120 0.001 0.000 0.249 281 V C 2.542 178.737 176.094 0.167 0.000 1.053 281 V CA 1.899 64.291 62.300 0.153 0.000 1.068 281 V CB -0.672 31.184 31.823 0.054 0.000 0.689 281 V HN 0.657 nan 8.190 nan 0.000 0.462 282 R N 1.719 122.256 120.500 0.062 0.000 2.112 282 R HA -0.167 4.174 4.340 0.001 0.000 0.242 282 R C -0.310 175.976 176.300 -0.023 0.000 1.137 282 R CA 2.482 58.587 56.100 0.009 0.000 0.944 282 R CB -1.879 28.406 30.300 -0.025 0.000 0.857 282 R HN 0.431 nan 8.270 nan 0.000 0.435 283 P HA -0.109 nan 4.420 nan 0.000 0.225 283 P C 0.419 177.517 177.300 -0.337 0.000 1.148 283 P CA 1.283 64.232 63.100 -0.252 0.000 0.779 283 P CB -0.137 31.332 31.700 -0.384 0.000 0.780 284 Y N -0.889 119.416 120.300 0.009 0.000 2.517 284 Y HA 0.129 4.679 4.550 0.001 0.000 0.281 284 Y C 1.464 177.386 175.900 0.037 0.000 1.125 284 Y CA -0.170 57.945 58.100 0.025 0.000 1.283 284 Y CB -0.546 37.929 38.460 0.024 0.000 1.042 284 Y HN -0.161 nan 8.280 nan 0.000 0.547 285 L N 1.631 122.927 121.223 0.122 0.000 2.397 285 L HA 0.305 4.646 4.340 0.001 0.000 0.271 285 L C -0.503 176.409 176.870 0.070 0.000 1.148 285 L CA -0.070 54.825 54.840 0.092 0.000 0.825 285 L CB 0.787 42.876 42.059 0.051 0.000 1.117 285 L HN -0.003 nan 8.230 nan 0.000 0.456 286 I N 3.884 124.511 120.570 0.095 0.000 2.478 286 I HA 0.326 4.497 4.170 0.001 0.000 0.287 286 I C -2.280 173.898 176.117 0.102 0.000 1.042 286 I CA -2.054 59.313 61.300 0.112 0.000 1.067 286 I CB 2.384 40.489 38.000 0.176 0.000 1.233 286 I HN 0.366 nan 8.210 nan 0.000 0.431 287 P HA 0.154 nan 4.420 nan 0.000 0.272 287 P C -0.029 177.332 177.300 0.102 0.000 1.230 287 P CA -0.136 62.947 63.100 -0.029 0.000 0.788 287 P CB 1.428 32.984 31.700 -0.239 0.000 0.949 288 S N 0.634 116.443 115.700 0.182 0.000 3.036 288 S HA 0.143 4.614 4.470 0.001 0.000 0.194 288 S C 0.726 175.533 174.600 0.345 0.000 0.797 288 S CA -0.027 58.360 58.200 0.312 0.000 0.822 288 S CB -0.620 62.777 63.200 0.327 0.000 0.810 288 S HN 0.756 nan 8.310 nan 0.000 0.629 289 H N -0.221 118.955 119.070 0.177 0.000 2.797 289 H HA 0.618 5.175 4.556 0.001 0.000 0.362 289 H C -1.922 173.519 175.328 0.189 0.000 1.183 289 H CA -1.418 54.744 56.048 0.190 0.000 1.197 289 H CB 0.802 30.672 29.762 0.180 0.000 1.835 289 H HN 0.345 nan 8.280 nan 0.000 0.567 290 F N 2.137 121.978 119.950 -0.181 0.000 2.334 290 F HA 0.231 4.758 4.527 0.001 0.000 0.365 290 F C 0.749 176.421 175.800 -0.213 0.000 1.124 290 F CA -0.381 57.460 58.000 -0.266 0.000 1.166 290 F CB 0.416 39.113 39.000 -0.505 0.000 1.355 290 F HN 0.605 nan 8.300 nan 0.000 0.532 291 S N 3.862 119.563 115.700 0.002 0.000 2.558 291 S HA 0.257 4.727 4.470 0.001 0.000 0.288 291 S C 1.265 175.998 174.600 0.222 0.000 1.318 291 S CA 0.081 58.331 58.200 0.083 0.000 1.056 291 S CB 0.776 63.983 63.200 0.012 0.000 0.853 291 S HN 0.811 nan 8.310 nan 0.000 0.505 292 A N 3.229 126.136 122.820 0.144 0.000 2.235 292 A HA 0.188 4.509 4.320 0.001 0.000 0.208 292 A C 0.709 178.301 177.584 0.012 0.000 1.172 292 A CA 0.194 52.277 52.037 0.077 0.000 0.786 292 A CB -0.464 18.570 19.000 0.056 0.000 0.804 292 A HN 0.890 nan 8.150 nan 0.000 0.479 293 E N 0.445 120.627 120.200 -0.030 0.000 2.344 293 E HA 0.161 4.511 4.350 0.001 0.000 0.270 293 E C 1.205 177.681 176.600 -0.208 0.000 1.021 293 E CA 0.051 56.319 56.400 -0.220 0.000 0.887 293 E CB 0.731 30.123 29.700 -0.513 0.000 0.997 293 E HN 0.335 nan 8.360 nan 0.000 0.429 294 K N 3.077 123.348 120.400 -0.215 0.000 2.077 294 K HA -0.205 4.116 4.320 0.001 0.000 0.213 294 K C 1.394 177.934 176.600 -0.099 0.000 1.051 294 K CA 1.981 58.190 56.287 -0.130 0.000 0.929 294 K CB -0.433 31.990 32.500 -0.127 0.000 0.715 294 K HN 0.626 nan 8.250 nan 0.000 0.451 295 G N -0.802 107.857 108.800 -0.235 0.000 3.026 295 G HA2 0.077 4.037 3.960 0.001 0.000 0.208 295 G HA3 0.077 4.037 3.960 0.001 0.000 0.208 295 G C 1.250 176.304 174.900 0.257 0.000 1.169 295 G CA 0.440 45.545 45.100 0.008 0.000 0.788 295 G HN 0.441 nan 8.290 nan 0.000 0.533 296 A N 1.091 124.029 122.820 0.196 0.000 1.883 296 A HA 0.023 4.344 4.320 0.001 0.000 0.217 296 A C 2.726 180.411 177.584 0.168 0.000 1.186 296 A CA 2.518 54.787 52.037 0.388 0.000 0.624 296 A CB -0.742 18.505 19.000 0.411 0.000 0.822 296 A HN 0.513 nan 8.150 nan 0.000 0.444 297 R N -0.126 120.518 120.500 0.240 0.000 2.083 297 R HA -0.060 4.281 4.340 0.001 0.000 0.237 297 R C 2.099 178.468 176.300 0.115 0.000 1.137 297 R CA 1.852 58.077 56.100 0.207 0.000 0.951 297 R CB -1.474 28.992 30.300 0.277 0.000 0.851 297 R HN 0.643 nan 8.270 nan 0.000 0.434 298 I N 0.555 121.213 120.570 0.148 0.000 2.179 298 I HA -0.218 3.952 4.170 0.001 0.000 0.242 298 I C 3.125 179.354 176.117 0.187 0.000 1.088 298 I CA 1.395 62.798 61.300 0.171 0.000 1.357 298 I CB -0.351 37.720 38.000 0.118 0.000 1.051 298 I HN 0.486 nan 8.210 nan 0.000 0.409 299 A N 0.783 123.685 122.820 0.136 0.000 1.883 299 A HA -0.189 4.131 4.320 0.001 0.000 0.217 299 A C 2.289 179.833 177.584 -0.066 0.000 1.186 299 A CA 1.577 53.660 52.037 0.077 0.000 0.624 299 A CB -0.959 18.154 19.000 0.188 0.000 0.822 299 A HN 0.395 nan 8.150 nan 0.000 0.444 300 L N -0.888 120.184 121.223 -0.252 0.000 2.083 300 L HA -0.178 4.163 4.340 0.001 0.000 0.209 300 L C 3.082 179.832 176.870 -0.199 0.000 1.083 300 L CA 0.923 55.517 54.840 -0.409 0.000 0.752 300 L CB -0.528 41.132 42.059 -0.666 0.000 0.899 300 L HN 0.450 nan 8.230 nan 0.000 0.433 301 A N -0.756 122.021 122.820 -0.071 0.000 1.902 301 A HA -0.231 4.090 4.320 0.001 0.000 0.217 301 A C 2.114 179.604 177.584 -0.157 0.000 1.181 301 A CA 1.429 53.419 52.037 -0.078 0.000 0.623 301 A CB -0.829 18.160 19.000 -0.018 0.000 0.818 301 A HN 0.457 nan 8.150 nan 0.000 0.443 302 H N -1.498 117.530 119.070 -0.071 0.000 2.457 302 H HA -0.030 4.526 4.556 0.001 0.000 0.294 302 H C 1.290 176.565 175.328 -0.088 0.000 1.064 302 H CA 1.178 57.192 56.048 -0.058 0.000 1.330 302 H CB 0.060 29.807 29.762 -0.025 0.000 1.395 302 H HN 0.292 nan 8.280 nan 0.000 0.541 303 L N 0.515 121.713 121.223 -0.042 0.000 2.558 303 L HA 0.024 4.365 4.340 0.001 0.000 0.225 303 L C 0.775 177.575 176.870 -0.117 0.000 1.128 303 L CA 0.626 55.408 54.840 -0.097 0.000 0.868 303 L CB -0.426 41.541 42.059 -0.153 0.000 1.006 303 L HN 0.057 nan 8.230 nan 0.000 0.454 304 S N -0.044 115.580 115.700 -0.127 0.000 3.682 304 S HA -0.221 4.249 4.470 0.001 0.000 0.354 304 S C 0.355 174.876 174.600 -0.132 0.000 1.034 304 S CA 0.650 58.777 58.200 -0.121 0.000 1.084 304 S CB -1.574 61.567 63.200 -0.098 0.000 0.903 304 S HN 0.408 nan 8.310 nan 0.000 0.470 305 M N 0.660 120.152 119.600 -0.179 0.000 2.465 305 M HA 0.574 5.054 4.480 0.001 0.000 0.316 305 M C 0.033 176.191 176.300 -0.237 0.000 1.121 305 M CA -0.077 55.096 55.300 -0.212 0.000 0.934 305 M CB 2.129 34.572 32.600 -0.262 0.000 1.692 305 M HN 0.291 nan 8.290 nan 0.000 0.444 306 E N 2.921 122.992 120.200 -0.215 0.000 2.207 306 E HA 0.570 4.920 4.350 0.001 0.000 0.250 306 E C -2.966 173.487 176.600 -0.245 0.000 0.890 306 E CA -1.972 54.335 56.400 -0.155 0.000 0.749 306 E CB 0.441 30.107 29.700 -0.057 0.000 1.193 306 E HN 0.342 nan 8.360 nan 0.000 0.423 307 P HA 0.135 nan 4.420 nan 0.000 0.270 307 P C -0.028 177.246 177.300 -0.043 0.000 1.223 307 P CA -0.124 62.852 63.100 -0.207 0.000 0.785 307 P CB 0.531 32.171 31.700 -0.100 0.000 0.923 308 Y N -0.170 120.245 120.300 0.191 0.000 2.365 308 Y HA 0.072 4.622 4.550 0.001 0.000 0.293 308 Y C 1.019 177.077 175.900 0.264 0.000 1.119 308 Y CA 0.684 58.898 58.100 0.190 0.000 1.203 308 Y CB -0.246 38.294 38.460 0.133 0.000 1.026 308 Y HN 0.124 nan 8.280 nan 0.000 0.549 309 L N 0.679 122.188 121.223 0.477 0.000 2.282 309 L HA 0.269 4.610 4.340 0.001 0.000 0.288 309 L C -1.092 176.104 176.870 0.543 0.000 1.033 309 L CA -0.914 54.191 54.840 0.441 0.000 0.807 309 L CB 0.581 42.857 42.059 0.362 0.000 1.209 309 L HN 0.117 nan 8.230 nan 0.000 0.423 310 H N 5.398 124.590 119.070 0.204 0.000 2.632 310 H HA 0.394 4.950 4.556 0.001 0.000 0.258 310 H C 0.349 175.760 175.328 0.139 0.000 1.278 310 H CA -0.296 55.853 56.048 0.168 0.000 1.352 310 H CB 0.847 30.656 29.762 0.078 0.000 1.418 310 H HN 0.388 nan 8.280 nan 0.000 0.513 311 M N 0.713 120.459 119.600 0.244 0.000 2.306 311 M HA 0.307 4.787 4.480 0.001 0.000 0.292 311 M C 1.032 177.416 176.300 0.140 0.000 1.018 311 M CA 0.114 55.518 55.300 0.173 0.000 1.007 311 M CB -0.043 32.644 32.600 0.146 0.000 1.510 311 M HN 0.610 nan 8.290 nan 0.000 0.537 312 A N 1.405 124.313 122.820 0.146 0.000 2.822 312 A HA -0.217 4.103 4.320 0.001 0.000 0.287 312 A C 0.289 177.951 177.584 0.131 0.000 1.479 312 A CA 0.764 52.866 52.037 0.109 0.000 0.779 312 A CB -2.227 16.809 19.000 0.061 0.000 1.022 312 A HN 0.561 nan 8.150 nan 0.000 0.532 313 M N -0.739 118.988 119.600 0.212 0.000 2.250 313 M HA 0.473 4.954 4.480 0.001 0.000 0.344 313 M C 1.266 177.697 176.300 0.219 0.000 1.150 313 M CA 0.529 55.932 55.300 0.171 0.000 1.147 313 M CB 0.772 33.400 32.600 0.046 0.000 1.498 313 M HN 0.515 nan 8.290 nan 0.000 0.461 314 R N 1.890 122.469 120.500 0.133 0.000 2.470 314 R HA 0.181 4.522 4.340 0.001 0.000 0.354 314 R C -0.434 175.911 176.300 0.076 0.000 1.058 314 R CA -0.281 55.887 56.100 0.113 0.000 1.183 314 R CB -0.325 30.016 30.300 0.068 0.000 1.398 314 R HN 0.616 nan 8.270 nan 0.000 0.679 315 L N 0.374 121.639 121.223 0.070 0.000 2.316 315 L HA 0.469 4.810 4.340 0.001 0.000 0.207 315 L C 0.959 177.860 176.870 0.053 0.000 1.070 315 L CA 2.091 56.960 54.840 0.048 0.000 0.820 315 L CB 0.127 42.202 42.059 0.027 0.000 0.992 315 L HN 0.615 nan 8.230 nan 0.000 0.466 316 G N -0.114 108.725 108.800 0.064 0.000 2.542 316 G HA2 -0.295 3.666 3.960 0.001 0.000 0.235 316 G HA3 -0.295 3.666 3.960 0.001 0.000 0.235 316 G C 0.312 175.241 174.900 0.048 0.000 1.286 316 G CA 0.126 45.262 45.100 0.061 0.000 0.904 316 G HN 0.486 nan 8.290 nan 0.000 0.577 317 E N -1.757 118.473 120.200 0.050 0.000 3.975 317 E HA -0.233 4.117 4.350 0.001 0.000 0.342 317 E C 1.600 178.233 176.600 0.055 0.000 0.677 317 E CA 1.943 58.373 56.400 0.050 0.000 1.238 317 E CB -1.618 28.107 29.700 0.042 0.000 1.665 317 E HN 2.779 nan 8.360 nan 0.000 0.429 318 G N -0.175 108.659 108.800 0.057 0.000 2.141 318 G HA2 -0.355 3.605 3.960 0.001 0.000 0.231 318 G HA3 -0.355 3.605 3.960 0.001 0.000 0.231 318 G C 0.864 175.792 174.900 0.047 0.000 0.984 318 G CA 1.097 46.237 45.100 0.067 0.000 0.660 318 G HN 0.749 nan 8.290 nan 0.000 0.525 319 S N -0.348 115.363 115.700 0.018 0.000 2.368 319 S HA 0.053 4.523 4.470 0.001 0.000 0.225 319 S C 2.510 177.071 174.600 -0.066 0.000 1.030 319 S CA 1.842 60.031 58.200 -0.019 0.000 0.999 319 S CB -0.785 62.397 63.200 -0.030 0.000 0.844 319 S HN 1.543 nan 8.310 nan 0.000 0.459 320 G N 1.564 110.273 108.800 -0.152 0.000 2.408 320 G HA2 0.098 4.058 3.960 0.001 0.000 0.217 320 G HA3 0.098 4.058 3.960 0.001 0.000 0.217 320 G C 1.666 176.587 174.900 0.034 0.000 1.150 320 G CA 0.807 45.752 45.100 -0.258 0.000 0.776 320 G HN 0.764 nan 8.290 nan 0.000 0.542 321 A N 1.269 124.145 122.820 0.094 0.000 1.908 321 A HA 0.213 4.534 4.320 0.001 0.000 0.218 321 A C 2.816 180.454 177.584 0.090 0.000 1.181 321 A CA 2.363 54.474 52.037 0.122 0.000 0.627 321 A CB -0.814 18.261 19.000 0.124 0.000 0.818 321 A HN 0.783 nan 8.150 nan 0.000 0.445 322 A N -0.780 122.077 122.820 0.061 0.000 1.898 322 A HA -0.012 4.308 4.320 0.001 0.000 0.216 322 A C 2.092 179.701 177.584 0.042 0.000 1.181 322 A CA 1.658 53.724 52.037 0.049 0.000 0.620 322 A CB -0.580 18.442 19.000 0.037 0.000 0.819 322 A HN 0.606 nan 8.150 nan 0.000 0.442 323 L N -0.393 120.850 121.223 0.032 0.000 2.131 323 L HA -0.060 4.280 4.340 0.001 0.000 0.210 323 L C 2.494 179.400 176.870 0.060 0.000 1.092 323 L CA 2.025 56.884 54.840 0.033 0.000 0.759 323 L CB -0.506 41.557 42.059 0.006 0.000 0.903 323 L HN 0.338 nan 8.230 nan 0.000 0.435 324 A N -1.730 121.144 122.820 0.090 0.000 2.178 324 A HA -0.025 4.296 4.320 0.001 0.000 0.211 324 A C 2.161 179.787 177.584 0.070 0.000 1.157 324 A CA 0.737 52.840 52.037 0.110 0.000 0.780 324 A CB -0.460 18.655 19.000 0.192 0.000 0.828 324 A HN 0.458 nan 8.150 nan 0.000 0.476 325 M N -0.012 119.623 119.600 0.058 0.000 2.106 325 M HA -0.126 4.354 4.480 0.001 0.000 0.259 325 M C -0.760 175.551 176.300 0.018 0.000 1.068 325 M CA 1.848 57.171 55.300 0.038 0.000 1.100 325 M CB -1.140 31.479 32.600 0.031 0.000 1.351 325 M HN 0.164 nan 8.290 nan 0.000 0.404 326 P HA -0.080 nan 4.420 nan 0.000 0.220 326 P C 1.296 178.591 177.300 -0.008 0.000 1.148 326 P CA 1.214 64.318 63.100 0.007 0.000 0.803 326 P CB -0.221 31.486 31.700 0.011 0.000 0.782 327 I N -1.313 119.244 120.570 -0.022 0.000 2.252 327 I HA -0.176 3.994 4.170 0.001 0.000 0.245 327 I C 2.136 178.203 176.117 -0.083 0.000 1.102 327 I CA 1.192 62.446 61.300 -0.077 0.000 1.385 327 I CB -0.667 37.246 38.000 -0.143 0.000 1.064 327 I HN -0.175 nan 8.210 nan 0.000 0.414 328 V N 0.873 120.758 119.914 -0.049 0.000 2.343 328 V HA -0.271 3.849 4.120 0.001 0.000 0.247 328 V C 2.308 178.397 176.094 -0.009 0.000 1.051 328 V CA 1.887 64.170 62.300 -0.028 0.000 1.036 328 V CB -0.719 31.107 31.823 0.006 0.000 0.654 328 V HN 0.441 nan 8.190 nan 0.000 0.451 329 E N 0.307 120.506 120.200 -0.001 0.000 2.153 329 E HA -0.170 4.180 4.350 0.001 0.000 0.194 329 E C 2.307 178.922 176.600 0.025 0.000 0.988 329 E CA 1.182 57.590 56.400 0.014 0.000 0.811 329 E CB -0.306 29.400 29.700 0.009 0.000 0.746 329 E HN 0.618 nan 8.360 nan 0.000 0.466 330 A N 1.484 124.309 122.820 0.008 0.000 1.930 330 A HA -0.078 4.242 4.320 0.001 0.000 0.217 330 A C 2.383 179.985 177.584 0.030 0.000 1.175 330 A CA 1.511 53.556 52.037 0.014 0.000 0.627 330 A CB -0.479 18.515 19.000 -0.009 0.000 0.815 330 A HN 0.287 nan 8.150 nan 0.000 0.443 331 A N -1.003 121.825 122.820 0.013 0.000 1.969 331 A HA -0.130 4.191 4.320 0.001 0.000 0.218 331 A C 2.251 179.894 177.584 0.098 0.000 1.169 331 A CA 1.616 53.673 52.037 0.034 0.000 0.635 331 A CB -1.134 17.862 19.000 -0.005 0.000 0.810 331 A HN 0.609 nan 8.150 nan 0.000 0.445 332 C N -1.052 118.311 119.300 0.106 0.000 2.446 332 C HA 0.130 4.591 4.460 0.001 0.000 0.277 332 C C 3.284 178.465 174.990 0.318 0.000 1.275 332 C CA 0.564 59.708 59.018 0.211 0.000 1.727 332 C CB -1.308 26.537 27.740 0.173 0.000 2.010 332 C HN 0.707 nan 8.230 nan 0.000 0.486 333 A N 0.753 123.687 122.820 0.191 0.000 1.902 333 A HA -0.245 4.075 4.320 0.001 0.000 0.217 333 A C 2.220 179.899 177.584 0.157 0.000 1.181 333 A CA 2.082 54.218 52.037 0.165 0.000 0.623 333 A CB -0.756 18.298 19.000 0.090 0.000 0.818 333 A HN 0.674 nan 8.150 nan 0.000 0.443 334 M N -1.724 117.954 119.600 0.129 0.000 2.065 334 M HA -0.157 4.324 4.480 0.001 0.000 0.259 334 M C 2.115 178.479 176.300 0.107 0.000 1.069 334 M CA 2.469 57.825 55.300 0.094 0.000 1.110 334 M CB -0.386 32.260 32.600 0.075 0.000 1.328 334 M HN 0.378 nan 8.290 nan 0.000 0.405 335 F N 0.743 120.696 119.950 0.005 0.000 2.095 335 F HA -0.291 4.236 4.527 0.000 0.000 0.298 335 F C 2.295 178.050 175.800 -0.074 0.000 1.104 335 F CA 2.140 60.104 58.000 -0.059 0.000 1.232 335 F CB -0.377 38.494 39.000 -0.215 0.000 0.987 335 F HN 0.335 nan 8.300 nan 0.000 0.475 336 H N -1.252 117.971 119.070 0.255 0.000 2.520 336 H HA 0.159 4.715 4.556 0.001 0.000 0.279 336 H C 1.132 176.499 175.328 0.065 0.000 0.990 336 H CA 1.265 57.401 56.048 0.146 0.000 1.288 336 H CB -0.223 29.646 29.762 0.178 0.000 1.446 336 H HN 0.444 nan 8.280 nan 0.000 0.538 337 N N -0.173 118.628 118.700 0.168 0.000 2.250 337 N HA 0.106 4.846 4.740 0.001 0.000 0.190 337 N C 0.252 175.786 175.510 0.039 0.000 1.116 337 N CA -0.168 52.939 53.050 0.094 0.000 0.881 337 N CB 0.834 39.371 38.487 0.084 0.000 1.006 337 N HN 0.022 nan 8.380 nan 0.000 0.491 338 M N 1.106 120.713 119.600 0.011 0.000 2.240 338 M HA 0.176 4.657 4.480 0.001 0.000 0.333 338 M C 1.054 177.326 176.300 -0.046 0.000 1.110 338 M CA -0.268 55.017 55.300 -0.025 0.000 1.173 338 M CB 0.665 33.232 32.600 -0.055 0.000 1.458 338 M HN 0.095 nan 8.290 nan 0.000 0.458 339 G N 1.300 110.073 108.800 -0.045 0.000 2.588 339 G HA2 0.356 4.316 3.960 0.001 0.000 0.281 339 G HA3 0.356 4.316 3.960 0.001 0.000 0.281 339 G C -0.917 173.930 174.900 -0.088 0.000 1.236 339 G CA -0.589 44.481 45.100 -0.051 0.000 0.969 339 G HN 0.746 nan 8.290 nan 0.000 0.504 340 E N -0.253 119.899 120.200 -0.081 0.000 2.183 340 E HA 0.289 4.639 4.350 0.001 0.000 0.271 340 E C 1.016 177.573 176.600 -0.071 0.000 0.919 340 E CA -0.707 55.632 56.400 -0.102 0.000 0.781 340 E CB 2.571 32.209 29.700 -0.103 0.000 1.140 340 E HN 0.288 nan 8.360 nan 0.000 0.402 341 L N 1.633 122.810 121.223 -0.076 0.000 1.997 341 L HA -0.337 4.003 4.340 0.001 0.000 0.216 341 L C 2.407 179.252 176.870 -0.042 0.000 1.074 341 L CA 1.982 56.789 54.840 -0.055 0.000 0.763 341 L CB -0.561 41.465 42.059 -0.055 0.000 0.890 341 L HN 0.755 nan 8.230 nan 0.000 0.434 342 A N -0.200 122.594 122.820 -0.043 0.000 1.917 342 A HA -0.268 4.053 4.320 0.001 0.000 0.219 342 A C 2.468 180.037 177.584 -0.025 0.000 1.182 342 A CA 2.077 54.096 52.037 -0.031 0.000 0.633 342 A CB -0.841 18.142 19.000 -0.030 0.000 0.819 342 A HN 0.480 nan 8.150 nan 0.000 0.448 343 A N -1.046 121.758 122.820 -0.028 0.000 2.019 343 A HA 0.006 4.326 4.320 0.001 0.000 0.219 343 A C 2.166 179.738 177.584 -0.019 0.000 1.164 343 A CA 1.849 53.873 52.037 -0.021 0.000 0.644 343 A CB -0.475 18.512 19.000 -0.021 0.000 0.805 343 A HN 0.447 nan 8.150 nan 0.000 0.449 344 S N -0.846 114.841 115.700 -0.022 0.000 2.556 344 S HA 0.110 4.580 4.470 0.001 0.000 0.216 344 S C 0.393 174.984 174.600 -0.016 0.000 0.970 344 S CA 0.238 58.427 58.200 -0.018 0.000 0.912 344 S CB -0.326 62.861 63.200 -0.020 0.000 0.790 344 S HN 0.775 nan 8.310 nan 0.000 0.504 345 N N 0.280 118.970 118.700 -0.017 0.000 2.829 345 N HA -0.138 4.602 4.740 0.001 0.000 0.250 345 N C -0.818 174.682 175.510 -0.016 0.000 1.090 345 N CA 0.286 53.327 53.050 -0.015 0.000 0.781 345 N CB -1.335 37.145 38.487 -0.012 0.000 1.124 345 N HN 0.388 nan 8.380 nan 0.000 0.559 346 I N 1.379 121.937 120.570 -0.020 0.000 2.352 346 I HA 0.218 4.388 4.170 0.001 0.000 0.290 346 I C 0.228 176.332 176.117 -0.021 0.000 1.036 346 I CA -0.513 60.775 61.300 -0.020 0.000 1.336 346 I CB 0.917 38.904 38.000 -0.022 0.000 1.407 346 I HN -0.191 nan 8.210 nan 0.000 0.497 347 V N 7.835 127.739 119.914 -0.017 0.000 2.407 347 V HA 0.463 4.584 4.120 0.001 0.000 0.291 347 V C 0.030 176.114 176.094 -0.015 0.000 1.018 347 V CA -0.537 61.753 62.300 -0.017 0.000 0.842 347 V CB 1.315 33.130 31.823 -0.013 0.000 0.996 347 V HN 0.506 nan 8.190 nan 0.000 0.426 348 L N 5.201 126.414 121.223 -0.017 0.000 2.313 348 L HA 0.756 5.097 4.340 0.001 0.000 0.268 348 L C -1.812 175.050 176.870 -0.013 0.000 1.010 348 L CA -1.522 53.309 54.840 -0.015 0.000 0.814 348 L CB 1.357 43.406 42.059 -0.017 0.000 1.304 348 L HN 0.464 nan 8.230 nan 0.000 0.441 349 P HA 0.000 nan 4.420 nan 0.000 0.216 349 P CA 0.000 63.094 63.100 -0.009 0.000 0.800 349 P CB 0.000 31.695 31.700 -0.008 0.000 0.726