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 1l4m_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 0.000 176.866 176.870 -0.007 0.000 1.165 4 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 4 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 5 H N -0.253 118.815 119.070 -0.004 0.000 2.353 5 H HA 0.335 4.891 4.556 0.001 0.000 0.300 5 H C 1.949 177.274 175.328 -0.004 0.000 1.090 5 H CA 2.914 58.961 56.048 -0.002 0.000 1.327 5 H CB -0.662 29.100 29.762 -0.000 0.000 1.383 5 H HN 0.591 nan 8.280 nan 0.000 0.508 6 A N 0.599 123.415 122.820 -0.006 0.000 1.858 6 A HA 0.067 4.387 4.320 0.001 0.000 0.216 6 A C 2.629 180.206 177.584 -0.012 0.000 1.190 6 A CA 1.865 53.897 52.037 -0.008 0.000 0.617 6 A CB -0.873 18.121 19.000 -0.009 0.000 0.827 6 A HN 0.746 nan 8.150 nan 0.000 0.443 7 L N 0.013 121.226 121.223 -0.016 0.000 1.997 7 L HA -0.205 4.136 4.340 0.001 0.000 0.216 7 L C 2.228 179.084 176.870 -0.024 0.000 1.074 7 L CA 2.184 57.009 54.840 -0.024 0.000 0.763 7 L CB -0.542 41.501 42.059 -0.027 0.000 0.890 7 L HN 0.412 nan 8.230 nan 0.000 0.434 8 L N -0.740 120.473 121.223 -0.016 0.000 2.201 8 L HA -0.116 4.225 4.340 0.001 0.000 0.212 8 L C 2.759 179.627 176.870 -0.005 0.000 1.105 8 L CA 1.213 56.046 54.840 -0.011 0.000 0.775 8 L CB -0.642 41.414 42.059 -0.006 0.000 0.913 8 L HN 0.378 nan 8.230 nan 0.000 0.440 9 R N 0.199 120.696 120.500 -0.004 0.000 2.193 9 R HA -0.096 4.244 4.340 0.001 0.000 0.213 9 R C 0.588 176.888 176.300 0.000 0.000 1.055 9 R CA 0.997 57.097 56.100 0.000 0.000 0.995 9 R CB 0.134 30.434 30.300 -0.000 0.000 0.893 9 R HN 0.275 nan 8.270 nan 0.000 0.459 10 D N 0.445 120.841 120.400 -0.007 0.000 2.342 10 D HA 0.130 4.771 4.640 0.001 0.000 0.221 10 D C 0.084 176.376 176.300 -0.012 0.000 1.101 10 D CA 0.076 54.071 54.000 -0.009 0.000 0.837 10 D CB 0.248 41.039 40.800 -0.015 0.000 0.938 10 D HN 0.222 nan 8.370 nan 0.000 0.508 11 I N 3.533 124.098 120.570 -0.009 0.000 2.533 11 I HA 0.057 4.228 4.170 0.001 0.000 0.284 11 I C -1.739 174.401 176.117 0.038 0.000 1.109 11 I CA -1.319 59.975 61.300 -0.010 0.000 1.412 11 I CB 0.550 38.554 38.000 0.007 0.000 1.396 11 I HN -0.210 nan 8.210 nan 0.000 0.543 12 P HA 0.229 nan 4.420 nan 0.000 0.278 12 P C -0.755 176.658 177.300 0.188 0.000 1.238 12 P CA -0.442 62.720 63.100 0.103 0.000 0.794 12 P CB 1.197 32.950 31.700 0.090 0.000 0.955 13 A N 4.446 127.335 122.820 0.114 0.000 2.304 13 A HA 0.575 4.895 4.320 0.001 0.000 0.271 13 A C -2.121 175.503 177.584 0.067 0.000 1.091 13 A CA -1.428 50.657 52.037 0.080 0.000 0.812 13 A CB -1.189 17.834 19.000 0.037 0.000 1.056 13 A HN 0.419 nan 8.150 nan 0.000 0.489 14 P HA 0.125 nan 4.420 nan 0.000 0.269 14 P C -0.877 176.416 177.300 -0.011 0.000 1.215 14 P CA -0.076 62.994 63.100 -0.050 0.000 0.780 14 P CB 0.429 32.052 31.700 -0.129 0.000 0.898 15 D N 1.763 122.162 120.400 -0.003 0.000 2.453 15 D HA 0.202 4.843 4.640 0.001 0.000 0.223 15 D C 1.111 177.409 176.300 -0.004 0.000 1.183 15 D CA -0.214 53.788 54.000 0.005 0.000 0.933 15 D CB 0.299 41.107 40.800 0.013 0.000 1.038 15 D HN 0.264 nan 8.370 nan 0.000 0.513 16 A N 4.189 127.007 122.820 -0.004 0.000 1.978 16 A HA -0.185 4.136 4.320 0.001 0.000 0.220 16 A C 1.938 179.525 177.584 0.005 0.000 1.170 16 A CA 1.019 53.054 52.037 -0.003 0.000 0.636 16 A CB -0.280 18.718 19.000 -0.002 0.000 0.810 16 A HN 0.582 nan 8.150 nan 0.000 0.448 17 E N 0.459 120.664 120.200 0.008 0.000 2.047 17 E HA -0.141 4.210 4.350 0.001 0.000 0.191 17 E C 2.214 178.825 176.600 0.017 0.000 0.987 17 E CA 1.366 57.774 56.400 0.014 0.000 0.799 17 E CB -0.371 29.337 29.700 0.014 0.000 0.752 17 E HN 0.468 nan 8.360 nan 0.000 0.449 18 A N 0.828 123.655 122.820 0.012 0.000 1.930 18 A HA -0.129 4.192 4.320 0.001 0.000 0.217 18 A C 2.378 179.970 177.584 0.012 0.000 1.175 18 A CA 1.652 53.695 52.037 0.011 0.000 0.627 18 A CB -0.512 18.487 19.000 -0.002 0.000 0.815 18 A HN 0.289 nan 8.150 nan 0.000 0.443 19 M N -0.552 119.050 119.600 0.003 0.000 2.159 19 M HA -0.138 4.342 4.480 0.001 0.000 0.263 19 M C 2.505 178.823 176.300 0.031 0.000 1.063 19 M CA 1.391 56.695 55.300 0.005 0.000 1.110 19 M CB -0.385 32.210 32.600 -0.008 0.000 1.374 19 M HN 0.483 nan 8.290 nan 0.000 0.411 20 A N 0.460 123.299 122.820 0.030 0.000 1.898 20 A HA -0.129 4.192 4.320 0.001 0.000 0.216 20 A C 2.155 179.775 177.584 0.061 0.000 1.181 20 A CA 1.398 53.458 52.037 0.038 0.000 0.620 20 A CB -0.557 18.459 19.000 0.028 0.000 0.819 20 A HN 0.411 nan 8.150 nan 0.000 0.442 21 R N -0.912 119.627 120.500 0.066 0.000 2.120 21 R HA -0.078 4.263 4.340 0.001 0.000 0.234 21 R C 2.179 178.576 176.300 0.162 0.000 1.123 21 R CA 1.696 57.852 56.100 0.093 0.000 0.975 21 R CB -0.598 29.749 30.300 0.079 0.000 0.866 21 R HN 0.530 nan 8.270 nan 0.000 0.446 22 T N 0.687 115.342 114.554 0.170 0.000 2.737 22 T HA -0.184 4.167 4.350 0.001 0.000 0.265 22 T C 1.709 176.583 174.700 0.291 0.000 1.038 22 T CA 1.357 63.642 62.100 0.310 0.000 1.144 22 T CB -0.165 68.782 68.868 0.132 0.000 0.866 22 T HN 0.155 nan 8.240 nan 0.000 0.434 23 Q N 1.397 121.290 119.800 0.155 0.000 2.061 23 Q HA -0.149 4.191 4.340 0.001 0.000 0.204 23 Q C 2.629 178.682 176.000 0.089 0.000 0.984 23 Q CA 2.693 58.561 55.803 0.108 0.000 0.846 23 Q CB -0.916 27.860 28.738 0.063 0.000 0.902 23 Q HN 0.652 nan 8.270 nan 0.000 0.421 24 Q N 0.057 119.909 119.800 0.086 0.000 2.061 24 Q HA -0.240 4.100 4.340 0.001 0.000 0.204 24 Q C 2.088 178.113 176.000 0.042 0.000 0.984 24 Q CA 1.961 57.797 55.803 0.056 0.000 0.846 24 Q CB -1.467 27.305 28.738 0.058 0.000 0.902 24 Q HN 0.808 nan 8.270 nan 0.000 0.421 25 H N -0.344 118.712 119.070 -0.022 0.000 2.387 25 H HA 0.010 4.566 4.556 0.001 0.000 0.299 25 H C 2.129 177.350 175.328 -0.177 0.000 1.090 25 H CA 1.579 57.547 56.048 -0.133 0.000 1.332 25 H CB 0.024 29.642 29.762 -0.241 0.000 1.386 25 H HN 0.531 nan 8.280 nan 0.000 0.516 26 I N 0.804 121.331 120.570 -0.072 0.000 2.252 26 I HA -0.235 3.936 4.170 0.001 0.000 0.245 26 I C 1.928 177.977 176.117 -0.113 0.000 1.102 26 I CA 1.206 62.451 61.300 -0.091 0.000 1.385 26 I CB -0.208 37.842 38.000 0.082 0.000 1.064 26 I HN 0.149 nan 8.210 nan 0.000 0.414 27 D N 0.804 121.164 120.400 -0.067 0.000 2.263 27 D HA -0.111 4.530 4.640 0.001 0.000 0.208 27 D C 2.040 178.283 176.300 -0.095 0.000 0.971 27 D CA 1.252 55.216 54.000 -0.059 0.000 0.867 27 D CB -0.303 40.480 40.800 -0.029 0.000 0.929 27 D HN 0.395 nan 8.370 nan 0.000 0.492 28 G N -0.218 108.490 108.800 -0.154 0.000 2.985 28 G HA2 0.121 4.082 3.960 0.001 0.000 0.209 28 G HA3 0.121 4.082 3.960 0.001 0.000 0.209 28 G C 0.759 175.537 174.900 -0.204 0.000 1.165 28 G CA -0.236 44.764 45.100 -0.166 0.000 0.776 28 G HN 0.165 nan 8.290 nan 0.000 0.541 29 L N 0.056 121.138 121.223 -0.235 0.000 2.476 29 L HA 0.177 4.518 4.340 0.001 0.000 0.264 29 L C 0.725 177.522 176.870 -0.123 0.000 1.224 29 L CA -1.020 53.693 54.840 -0.211 0.000 0.821 29 L CB 0.637 42.573 42.059 -0.206 0.000 1.101 29 L HN -0.072 nan 8.230 nan 0.000 0.488 30 L N 3.284 124.448 121.223 -0.099 0.000 2.530 30 L HA 0.065 4.405 4.340 0.001 0.000 0.247 30 L C 0.096 176.937 176.870 -0.049 0.000 1.416 30 L CA 0.872 55.673 54.840 -0.064 0.000 1.202 30 L CB -1.797 40.230 42.059 -0.052 0.000 1.415 30 L HN 0.599 nan 8.230 nan 0.000 0.443 31 K N 1.190 121.561 120.400 -0.048 0.000 2.685 31 K HA 0.522 4.843 4.320 0.001 0.000 0.290 31 K C -3.131 173.450 176.600 -0.032 0.000 1.018 31 K CA -1.670 54.596 56.287 -0.034 0.000 0.860 31 K CB 0.496 32.977 32.500 -0.032 0.000 1.498 31 K HN -0.247 nan 8.250 nan 0.000 0.390 32 P HA 0.213 nan 4.420 nan 0.000 0.271 32 P C -2.529 174.759 177.300 -0.019 0.000 1.216 32 P CA -0.878 62.210 63.100 -0.019 0.000 0.771 32 P CB -0.007 31.686 31.700 -0.013 0.000 0.864 33 P HA -0.015 nan 4.420 nan 0.000 0.262 33 P C 1.049 178.344 177.300 -0.008 0.000 1.182 33 P CA 1.459 64.549 63.100 -0.017 0.000 0.761 33 P CB 0.094 31.785 31.700 -0.015 0.000 0.795 34 G N 2.762 111.559 108.800 -0.004 0.000 2.189 34 G HA2 -0.340 3.621 3.960 0.001 0.000 0.267 34 G HA3 -0.340 3.621 3.960 0.001 0.000 0.267 34 G C 1.230 176.134 174.900 0.006 0.000 0.975 34 G CA 0.744 45.847 45.100 0.005 0.000 0.644 34 G HN 0.581 nan 8.290 nan 0.000 0.537 35 S N -1.057 114.643 115.700 0.000 0.000 2.447 35 S HA 0.167 4.638 4.470 0.001 0.000 0.233 35 S C 1.735 176.338 174.600 0.005 0.000 1.006 35 S CA 1.271 59.472 58.200 0.001 0.000 0.957 35 S CB 0.016 63.214 63.200 -0.004 0.000 0.773 35 S HN 0.351 nan 8.310 nan 0.000 0.507 36 L N 2.045 123.273 121.223 0.007 0.000 2.629 36 L HA 0.383 4.724 4.340 0.001 0.000 0.230 36 L C 1.772 178.653 176.870 0.019 0.000 1.151 36 L CA 0.199 55.046 54.840 0.011 0.000 0.924 36 L CB -1.271 40.794 42.059 0.009 0.000 1.137 36 L HN 0.490 nan 8.230 nan 0.000 0.457 37 G N 0.711 109.525 108.800 0.024 0.000 2.698 37 G HA2 -0.498 3.463 3.960 0.001 0.000 0.346 37 G HA3 -0.498 3.463 3.960 0.001 0.000 0.346 37 G C 1.466 176.396 174.900 0.050 0.000 1.287 37 G CA 0.925 46.047 45.100 0.036 0.000 0.990 37 G HN 0.333 nan 8.290 nan 0.000 0.545 38 R N -0.512 120.032 120.500 0.074 0.000 2.249 38 R HA 0.092 4.433 4.340 0.001 0.000 0.230 38 R C 2.628 178.964 176.300 0.061 0.000 1.121 38 R CA 1.270 57.440 56.100 0.117 0.000 0.997 38 R CB -0.403 30.036 30.300 0.232 0.000 0.867 38 R HN 0.356 nan 8.270 nan 0.000 0.465 39 L N 0.839 122.070 121.223 0.013 0.000 2.156 39 L HA -0.102 4.239 4.340 0.001 0.000 0.208 39 L C 1.482 178.362 176.870 0.016 0.000 1.095 39 L CA 1.771 56.598 54.840 -0.023 0.000 0.770 39 L CB -0.172 41.875 42.059 -0.019 0.000 0.914 39 L HN 0.173 nan 8.230 nan 0.000 0.439 40 E N -1.332 118.890 120.200 0.036 0.000 2.046 40 E HA -0.173 4.178 4.350 0.001 0.000 0.190 40 E C 1.984 178.615 176.600 0.053 0.000 0.982 40 E CA 1.617 58.049 56.400 0.053 0.000 0.800 40 E CB -0.289 29.439 29.700 0.047 0.000 0.756 40 E HN 0.627 nan 8.360 nan 0.000 0.449 41 T N 0.618 115.204 114.554 0.052 0.000 2.788 41 T HA -0.156 4.195 4.350 0.001 0.000 0.268 41 T C 1.995 176.725 174.700 0.051 0.000 1.044 41 T CA 0.835 62.967 62.100 0.052 0.000 1.139 41 T CB -0.271 68.635 68.868 0.064 0.000 0.867 41 T HN 0.027 nan 8.240 nan 0.000 0.454 42 L N 1.948 123.206 121.223 0.058 0.000 2.046 42 L HA 0.259 4.600 4.340 0.001 0.000 0.208 42 L C 2.835 179.708 176.870 0.005 0.000 1.077 42 L CA 1.743 56.611 54.840 0.047 0.000 0.747 42 L CB -1.340 40.722 42.059 0.004 0.000 0.896 42 L HN 0.351 nan 8.230 nan 0.000 0.432 43 A N -1.161 121.658 122.820 -0.002 0.000 1.933 43 A HA -0.138 4.183 4.320 0.001 0.000 0.218 43 A C 2.253 179.787 177.584 -0.083 0.000 1.175 43 A CA 1.969 53.978 52.037 -0.047 0.000 0.628 43 A CB -1.051 17.964 19.000 0.025 0.000 0.814 43 A HN 0.318 nan 8.150 nan 0.000 0.444 44 V N -0.115 119.787 119.914 -0.020 0.000 2.358 44 V HA -0.293 3.828 4.120 0.001 0.000 0.246 44 V C 2.685 178.753 176.094 -0.042 0.000 1.047 44 V CA 2.184 64.470 62.300 -0.022 0.000 1.035 44 V CB -0.800 31.032 31.823 0.016 0.000 0.658 44 V HN 0.759 nan 8.190 nan 0.000 0.452 45 Q N -0.177 119.606 119.800 -0.029 0.000 2.061 45 Q HA -0.232 4.108 4.340 0.001 0.000 0.204 45 Q C 2.273 178.241 176.000 -0.053 0.000 0.984 45 Q CA 2.025 57.803 55.803 -0.040 0.000 0.846 45 Q CB -0.191 28.539 28.738 -0.013 0.000 0.902 45 Q HN 0.607 nan 8.270 nan 0.000 0.421 46 L N 0.111 121.306 121.223 -0.046 0.000 2.083 46 L HA -0.168 4.172 4.340 0.001 0.000 0.209 46 L C 2.554 179.383 176.870 -0.068 0.000 1.083 46 L CA 0.964 55.779 54.840 -0.043 0.000 0.752 46 L CB -0.593 41.433 42.059 -0.055 0.000 0.899 46 L HN 0.284 nan 8.230 nan 0.000 0.433 47 A N 0.188 122.937 122.820 -0.118 0.000 2.019 47 A HA -0.108 4.213 4.320 0.001 0.000 0.219 47 A C 2.279 179.826 177.584 -0.062 0.000 1.164 47 A CA 1.599 53.559 52.037 -0.129 0.000 0.644 47 A CB -0.960 17.936 19.000 -0.174 0.000 0.805 47 A HN 0.459 nan 8.150 nan 0.000 0.449 48 G N -1.284 107.484 108.800 -0.053 0.000 2.813 48 G HA2 0.231 4.192 3.960 0.001 0.000 0.209 48 G HA3 0.231 4.192 3.960 0.001 0.000 0.209 48 G C 0.651 175.544 174.900 -0.012 0.000 1.150 48 G CA -0.206 44.870 45.100 -0.041 0.000 0.785 48 G HN 0.470 nan 8.290 nan 0.000 0.535 49 M N 1.218 120.832 119.600 0.024 0.000 2.193 49 M HA 0.195 4.675 4.480 0.001 0.000 0.342 49 M C -1.676 174.710 176.300 0.143 0.000 1.413 49 M CA -1.598 53.802 55.300 0.167 0.000 1.191 49 M CB 1.717 34.449 32.600 0.220 0.000 1.633 49 M HN -0.151 nan 8.290 nan 0.000 0.458 50 P HA -0.177 nan 4.420 nan 0.000 0.218 50 P C 1.305 178.641 177.300 0.060 0.000 1.146 50 P CA 1.314 64.467 63.100 0.089 0.000 0.820 50 P CB 0.090 31.845 31.700 0.091 0.000 0.778 51 G N -1.135 107.706 108.800 0.070 0.000 2.650 51 G HA2 -0.106 3.854 3.960 0.001 0.000 0.214 51 G HA3 -0.106 3.854 3.960 0.001 0.000 0.214 51 G C 1.089 176.006 174.900 0.029 0.000 1.136 51 G CA 0.070 45.193 45.100 0.039 0.000 0.789 51 G HN 0.268 nan 8.290 nan 0.000 0.536 52 L N 0.356 121.600 121.223 0.035 0.000 2.629 52 L HA 0.164 4.504 4.340 0.001 0.000 0.230 52 L C 0.242 177.112 176.870 -0.000 0.000 1.151 52 L CA -0.289 54.557 54.840 0.011 0.000 0.924 52 L CB -0.370 41.694 42.059 0.007 0.000 1.137 52 L HN 0.138 nan 8.230 nan 0.000 0.457 53 N N 0.906 119.610 118.700 0.006 0.000 2.727 53 N HA -0.183 4.558 4.740 0.001 0.000 0.251 53 N C 1.044 176.554 175.510 0.000 0.000 1.040 53 N CA 0.903 53.955 53.050 0.003 0.000 0.712 53 N CB -1.658 36.828 38.487 -0.001 0.000 0.912 53 N HN 0.578 nan 8.380 nan 0.000 0.545 54 G N -1.183 107.616 108.800 -0.002 0.000 2.296 54 G HA2 -0.310 3.651 3.960 0.001 0.000 0.282 54 G HA3 -0.310 3.651 3.960 0.001 0.000 0.282 54 G C 0.117 174.992 174.900 -0.042 0.000 1.014 54 G CA 1.441 46.534 45.100 -0.012 0.000 0.812 54 G HN 1.035 nan 8.290 nan 0.000 0.508 55 T N -0.403 114.109 114.554 -0.071 0.000 2.942 55 T HA 0.584 4.935 4.350 0.001 0.000 0.327 55 T C -3.086 171.506 174.700 -0.180 0.000 1.360 55 T CA -0.697 61.309 62.100 -0.157 0.000 1.055 55 T CB 2.503 71.375 68.868 0.007 0.000 1.261 55 T HN -0.011 nan 8.240 nan 0.000 0.485 56 P HA 0.232 nan 4.420 nan 0.000 0.269 56 P C -1.138 176.164 177.300 0.003 0.000 1.252 56 P CA 0.059 63.018 63.100 -0.235 0.000 0.780 56 P CB 0.018 31.457 31.700 -0.435 0.000 0.829 57 Q N 1.798 121.600 119.800 0.004 0.000 2.462 57 Q HA 0.709 5.050 4.340 0.001 0.000 0.285 57 Q C -1.922 174.072 176.000 -0.011 0.000 1.035 57 Q CA -1.203 54.610 55.803 0.017 0.000 0.799 57 Q CB 1.835 30.564 28.738 -0.015 0.000 1.452 57 Q HN 0.091 nan 8.270 nan 0.000 0.404 58 V N 1.481 121.384 119.914 -0.019 0.000 2.525 58 V HA 0.626 4.747 4.120 0.001 0.000 0.299 58 V C 0.071 176.138 176.094 -0.046 0.000 1.034 58 V CA 0.133 62.413 62.300 -0.033 0.000 0.863 58 V CB 1.245 33.055 31.823 -0.021 0.000 0.999 58 V HN 1.002 nan 8.190 nan 0.000 0.423 59 G N 3.273 112.035 108.800 -0.064 0.000 3.223 59 G HA2 0.314 4.275 3.960 0.001 0.000 0.198 59 G HA3 0.314 4.275 3.960 0.001 0.000 0.198 59 G C -0.052 174.805 174.900 -0.071 0.000 1.980 59 G CA -0.120 44.942 45.100 -0.064 0.000 0.828 59 G HN 0.532 nan 8.290 nan 0.000 0.680 60 E N 0.849 120.996 120.200 -0.089 0.000 2.349 60 E HA 0.409 4.760 4.350 0.001 0.000 0.265 60 E C -0.535 175.984 176.600 -0.135 0.000 1.064 60 E CA 0.140 56.487 56.400 -0.089 0.000 0.886 60 E CB 1.467 31.119 29.700 -0.080 0.000 1.036 60 E HN 0.256 nan 8.360 nan 0.000 0.413 61 K N 0.345 120.686 120.400 -0.098 0.000 2.324 61 K HA 0.742 5.063 4.320 0.001 0.000 0.253 61 K C -1.012 175.552 176.600 -0.060 0.000 0.932 61 K CA -0.789 55.432 56.287 -0.111 0.000 0.799 61 K CB 2.266 34.735 32.500 -0.051 0.000 1.154 61 K HN 0.483 nan 8.250 nan 0.000 0.425 62 A N 1.778 124.554 122.820 -0.073 0.000 2.449 62 A HA 0.613 4.934 4.320 0.001 0.000 0.302 62 A C -1.247 176.436 177.584 0.166 0.000 1.048 62 A CA -0.706 51.383 52.037 0.087 0.000 0.708 62 A CB 1.453 20.498 19.000 0.075 0.000 1.274 62 A HN 0.375 nan 8.150 nan 0.000 0.410 63 V N 2.803 122.843 119.914 0.211 0.000 2.384 63 V HA 0.395 4.516 4.120 0.001 0.000 0.287 63 V C -0.898 175.334 176.094 0.229 0.000 1.020 63 V CA -0.392 62.023 62.300 0.193 0.000 0.850 63 V CB 1.065 32.970 31.823 0.136 0.000 0.987 63 V HN 0.696 nan 8.190 nan 0.000 0.436 64 L N 6.118 127.467 121.223 0.211 0.000 2.257 64 L HA 0.489 4.829 4.340 0.001 0.000 0.290 64 L C -0.070 176.875 176.870 0.124 0.000 1.044 64 L CA 0.087 55.041 54.840 0.190 0.000 0.810 64 L CB 1.666 43.819 42.059 0.157 0.000 1.193 64 L HN 0.415 nan 8.230 nan 0.000 0.425 65 V N 4.796 124.775 119.914 0.110 0.000 2.328 65 V HA 0.415 4.535 4.120 0.001 0.000 0.278 65 V C 0.153 176.276 176.094 0.048 0.000 1.021 65 V CA -0.675 61.670 62.300 0.074 0.000 0.838 65 V CB 1.239 33.103 31.823 0.068 0.000 0.999 65 V HN 0.573 nan 8.190 nan 0.000 0.447 66 M N 4.502 124.127 119.600 0.042 0.000 2.120 66 M HA 0.368 4.849 4.480 0.001 0.000 0.354 66 M C -0.444 175.883 176.300 0.045 0.000 1.287 66 M CA -0.020 55.298 55.300 0.030 0.000 1.103 66 M CB 0.518 33.138 32.600 0.033 0.000 1.623 66 M HN 0.535 nan 8.290 nan 0.000 0.471 67 C N 2.973 122.292 119.300 0.032 0.000 2.382 67 C HA 1.008 5.469 4.460 0.001 0.000 0.327 67 C C 0.327 175.342 174.990 0.042 0.000 1.250 67 C CA -0.657 58.385 59.018 0.041 0.000 1.707 67 C CB 0.867 28.621 27.740 0.023 0.000 2.272 67 C HN 0.985 nan 8.230 nan 0.000 0.506 68 A N 2.335 125.186 122.820 0.052 0.000 2.597 68 A HA 0.710 5.031 4.320 0.001 0.000 0.292 68 A C -1.808 175.746 177.584 -0.051 0.000 1.057 68 A CA -0.454 51.593 52.037 0.017 0.000 0.674 68 A CB 0.970 19.995 19.000 0.043 0.000 1.278 68 A HN 0.758 nan 8.150 nan 0.000 0.416 69 D N 0.515 120.853 120.400 -0.103 0.000 2.326 69 D HA 0.545 5.186 4.640 0.001 0.000 0.248 69 D C -0.925 175.193 176.300 -0.303 0.000 1.001 69 D CA 0.029 53.981 54.000 -0.080 0.000 0.961 69 D CB 0.987 41.758 40.800 -0.049 0.000 1.183 69 D HN 0.559 nan 8.370 nan 0.000 0.502 70 H N -0.575 118.500 119.070 0.008 0.000 2.600 70 H HA 0.248 4.805 4.556 0.001 0.000 0.357 70 H C 0.892 176.253 175.328 0.055 0.000 1.106 70 H CA -0.645 55.401 56.048 -0.004 0.000 1.193 70 H CB 2.198 31.973 29.762 0.022 0.000 1.594 70 H HN 0.578 nan 8.280 nan 0.000 0.526 71 G N 1.459 110.320 108.800 0.101 0.000 2.432 71 G HA2 -0.209 3.751 3.960 0.001 0.000 0.219 71 G HA3 -0.209 3.751 3.960 0.001 0.000 0.219 71 G C 1.424 176.416 174.900 0.154 0.000 1.135 71 G CA 0.623 45.786 45.100 0.105 0.000 0.767 71 G HN 0.457 nan 8.290 nan 0.000 0.550 72 V N -0.070 119.928 119.914 0.139 0.000 3.186 72 V HA -0.062 4.059 4.120 0.001 0.000 0.270 72 V C 2.024 178.187 176.094 0.115 0.000 1.149 72 V CA 1.441 63.797 62.300 0.094 0.000 1.160 72 V CB -0.444 31.407 31.823 0.046 0.000 0.758 72 V HN 0.633 nan 8.190 nan 0.000 0.516 73 W N 0.788 122.104 121.300 0.027 0.000 2.374 73 W HA -0.169 4.492 4.660 0.001 0.000 0.288 73 W C 1.908 178.433 176.519 0.010 0.000 1.218 73 W CA 1.676 59.033 57.345 0.020 0.000 1.245 73 W CB -0.016 29.466 29.460 0.037 0.000 1.126 73 W HN 0.341 nan 8.180 nan 0.000 0.545 74 D N 0.277 120.832 120.400 0.258 0.000 2.351 74 D HA -0.149 4.492 4.640 0.001 0.000 0.216 74 D C 1.437 177.696 176.300 -0.068 0.000 0.968 74 D CA 1.046 55.120 54.000 0.124 0.000 0.899 74 D CB -0.271 40.633 40.800 0.172 0.000 0.907 74 D HN 0.323 nan 8.370 nan 0.000 0.514 75 E N -0.054 120.089 120.200 -0.096 0.000 2.494 75 E HA 0.100 4.451 4.350 0.001 0.000 0.193 75 E C 1.321 177.811 176.600 -0.184 0.000 1.074 75 E CA 0.144 56.478 56.400 -0.109 0.000 0.867 75 E CB 0.055 29.712 29.700 -0.070 0.000 0.924 75 E HN 0.285 nan 8.360 nan 0.000 0.502 76 G N 1.465 110.067 108.800 -0.329 0.000 2.160 76 G HA2 -0.323 3.637 3.960 0.001 0.000 0.251 76 G HA3 -0.323 3.637 3.960 0.001 0.000 0.251 76 G C 1.009 175.727 174.900 -0.304 0.000 1.008 76 G CA 0.564 45.444 45.100 -0.366 0.000 0.724 76 G HN 0.350 nan 8.290 nan 0.000 0.514 77 V N -3.629 116.107 119.914 -0.297 0.000 3.623 77 V HA 0.730 4.850 4.120 0.001 0.000 0.271 77 V C 0.990 176.970 176.094 -0.189 0.000 1.248 77 V CA 1.054 63.237 62.300 -0.195 0.000 1.156 77 V CB 0.062 31.806 31.823 -0.130 0.000 0.870 77 V HN 1.880 nan 8.190 nan 0.000 0.453 78 A N 0.193 122.832 122.820 -0.301 0.000 2.398 78 A HA 0.692 5.013 4.320 0.001 0.000 0.301 78 A C 0.275 177.770 177.584 -0.148 0.000 1.041 78 A CA 0.177 52.115 52.037 -0.164 0.000 0.711 78 A CB 2.061 21.052 19.000 -0.015 0.000 1.240 78 A HN 0.932 nan 8.150 nan 0.000 0.420 79 V N -0.115 119.785 119.914 -0.023 0.000 3.406 79 V HA 0.134 4.255 4.120 0.001 0.000 0.263 79 V C 0.719 176.891 176.094 0.130 0.000 1.172 79 V CA 0.910 63.222 62.300 0.021 0.000 1.140 79 V CB -0.599 31.228 31.823 0.007 0.000 0.784 79 V HN 0.547 nan 8.190 nan 0.000 0.467 80 S N 2.533 118.348 115.700 0.192 0.000 2.528 80 S HA 0.426 4.897 4.470 0.001 0.000 0.277 80 S C -2.289 172.514 174.600 0.338 0.000 1.297 80 S CA -0.454 57.873 58.200 0.211 0.000 1.052 80 S CB 0.771 64.072 63.200 0.168 0.000 0.917 80 S HN 0.348 nan 8.310 nan 0.000 0.492 81 P HA 0.081 nan 4.420 nan 0.000 0.265 81 P C 0.606 177.871 177.300 -0.059 0.000 1.193 81 P CA -0.153 63.030 63.100 0.139 0.000 0.765 81 P CB 0.480 32.215 31.700 0.057 0.000 0.823 82 K N 3.046 123.164 120.400 -0.470 0.000 2.152 82 K HA -0.168 4.152 4.320 0.001 0.000 0.206 82 K C 1.456 177.861 176.600 -0.326 0.000 1.048 82 K CA 1.420 57.285 56.287 -0.704 0.000 0.933 82 K CB -0.444 31.300 32.500 -1.259 0.000 0.721 82 K HN 0.417 nan 8.250 nan 0.000 0.447 83 I N -1.562 118.874 120.570 -0.224 0.000 2.916 83 I HA -0.110 4.061 4.170 0.001 0.000 0.267 83 I C 1.508 177.581 176.117 -0.074 0.000 1.263 83 I CA 0.703 61.926 61.300 -0.129 0.000 1.471 83 I CB -0.621 37.323 38.000 -0.093 0.000 1.089 83 I HN -0.182 nan 8.210 nan 0.000 0.468 84 V N 1.244 121.124 119.914 -0.056 0.000 2.490 84 V HA -0.275 3.845 4.120 0.001 0.000 0.250 84 V C 2.565 178.652 176.094 -0.011 0.000 1.061 84 V CA 2.485 64.776 62.300 -0.016 0.000 1.064 84 V CB -1.412 30.420 31.823 0.015 0.000 0.670 84 V HN 0.578 nan 8.190 nan 0.000 0.461 85 T N 0.620 115.160 114.554 -0.022 0.000 2.652 85 T HA -0.222 4.129 4.350 0.001 0.000 0.267 85 T C 2.099 176.792 174.700 -0.011 0.000 1.039 85 T CA 1.858 63.955 62.100 -0.004 0.000 1.153 85 T CB -0.476 68.388 68.868 -0.007 0.000 0.863 85 T HN 0.595 nan 8.240 nan 0.000 0.428 86 A N 0.923 123.725 122.820 -0.029 0.000 1.902 86 A HA -0.012 4.309 4.320 0.001 0.000 0.217 86 A C 2.336 179.909 177.584 -0.018 0.000 1.181 86 A CA 1.252 53.273 52.037 -0.026 0.000 0.623 86 A CB -0.808 18.169 19.000 -0.038 0.000 0.818 86 A HN 0.525 nan 8.150 nan 0.000 0.443 87 I N -0.835 119.724 120.570 -0.018 0.000 2.179 87 I HA -0.259 3.911 4.170 0.001 0.000 0.242 87 I C 2.768 178.883 176.117 -0.003 0.000 1.088 87 I CA 1.228 62.522 61.300 -0.011 0.000 1.357 87 I CB -0.327 37.667 38.000 -0.010 0.000 1.051 87 I HN 0.322 nan 8.210 nan 0.000 0.409 88 Q N 0.533 120.334 119.800 0.001 0.000 2.119 88 Q HA -0.130 4.211 4.340 0.001 0.000 0.201 88 Q C 2.408 178.413 176.000 0.008 0.000 0.972 88 Q CA 1.718 57.526 55.803 0.008 0.000 0.847 88 Q CB -0.325 28.422 28.738 0.016 0.000 0.903 88 Q HN 0.559 nan 8.270 nan 0.000 0.433 89 A N 0.800 123.623 122.820 0.005 0.000 1.902 89 A HA -0.123 4.198 4.320 0.001 0.000 0.217 89 A C 2.295 179.879 177.584 -0.001 0.000 1.181 89 A CA 1.920 53.959 52.037 0.004 0.000 0.623 89 A CB -0.633 18.366 19.000 -0.001 0.000 0.818 89 A HN 0.372 nan 8.150 nan 0.000 0.443 90 A N 0.368 123.185 122.820 -0.004 0.000 1.877 90 A HA -0.201 4.119 4.320 0.001 0.000 0.216 90 A C 1.892 179.475 177.584 -0.003 0.000 1.186 90 A CA 1.776 53.809 52.037 -0.006 0.000 0.620 90 A CB -0.693 18.303 19.000 -0.007 0.000 0.822 90 A HN 0.530 nan 8.150 nan 0.000 0.443 91 N N -0.080 118.620 118.700 -0.000 0.000 2.192 91 N HA -0.155 4.586 4.740 0.001 0.000 0.188 91 N C 1.637 177.149 175.510 0.003 0.000 1.013 91 N CA 1.551 54.602 53.050 0.002 0.000 0.863 91 N CB -0.451 38.039 38.487 0.005 0.000 0.990 91 N HN 0.438 nan 8.380 nan 0.000 0.430 92 M N 0.362 119.965 119.600 0.005 0.000 2.149 92 M HA -0.110 4.370 4.480 0.001 0.000 0.261 92 M C 1.965 178.264 176.300 -0.002 0.000 1.064 92 M CA 1.563 56.867 55.300 0.006 0.000 1.102 92 M CB -1.477 31.129 32.600 0.010 0.000 1.369 92 M HN 0.291 nan 8.290 nan 0.000 0.408 93 T N -2.342 112.209 114.554 -0.006 0.000 3.072 93 T HA -0.032 4.319 4.350 0.001 0.000 0.266 93 T C 1.677 176.371 174.700 -0.011 0.000 1.127 93 T CA 0.643 62.736 62.100 -0.012 0.000 1.107 93 T CB -0.229 68.632 68.868 -0.012 0.000 0.910 93 T HN 0.395 nan 8.240 nan 0.000 0.513 94 R N 0.384 120.880 120.500 -0.006 0.000 2.334 94 R HA 0.399 4.740 4.340 0.001 0.000 0.216 94 R C 1.736 178.034 176.300 -0.003 0.000 0.905 94 R CA 0.339 56.436 56.100 -0.005 0.000 1.064 94 R CB 0.108 30.407 30.300 -0.003 0.000 1.046 94 R HN 0.479 nan 8.270 nan 0.000 0.508 95 G N 1.188 109.987 108.800 -0.003 0.000 2.179 95 G HA2 -0.329 3.632 3.960 0.001 0.000 0.257 95 G HA3 -0.329 3.632 3.960 0.001 0.000 0.257 95 G C 0.759 175.661 174.900 0.003 0.000 1.010 95 G CA 0.985 46.085 45.100 -0.000 0.000 0.736 95 G HN 0.469 nan 8.290 nan 0.000 0.513 96 T N -2.247 112.309 114.554 0.004 0.000 3.069 96 T HA 0.407 4.757 4.350 0.001 0.000 0.252 96 T C 1.279 175.984 174.700 0.008 0.000 1.053 96 T CA 1.124 63.227 62.100 0.006 0.000 0.964 96 T CB 0.406 69.276 68.868 0.005 0.000 1.005 96 T HN 1.234 nan 8.240 nan 0.000 0.532 97 T N -1.397 113.163 114.554 0.010 0.000 2.847 97 T HA 0.566 4.917 4.350 0.001 0.000 0.279 97 T C 1.811 176.519 174.700 0.013 0.000 0.984 97 T CA -0.028 62.080 62.100 0.013 0.000 0.988 97 T CB 1.041 69.918 68.868 0.016 0.000 1.040 97 T HN 0.083 nan 8.240 nan 0.000 0.528 98 G N -0.192 108.616 108.800 0.014 0.000 2.446 98 G HA2 -0.196 3.765 3.960 0.001 0.000 0.217 98 G HA3 -0.196 3.765 3.960 0.001 0.000 0.217 98 G C 1.523 176.431 174.900 0.013 0.000 1.168 98 G CA 0.913 46.020 45.100 0.012 0.000 0.771 98 G HN 0.754 nan 8.290 nan 0.000 0.551 99 V N 0.224 120.149 119.914 0.019 0.000 2.515 99 V HA -0.151 3.970 4.120 0.001 0.000 0.250 99 V C 2.848 178.957 176.094 0.025 0.000 1.058 99 V CA 2.106 64.420 62.300 0.025 0.000 1.064 99 V CB -0.649 31.195 31.823 0.036 0.000 0.675 99 V HN 0.486 nan 8.190 nan 0.000 0.461 100 C N -0.715 118.598 119.300 0.021 0.000 2.432 100 C HA -0.093 4.367 4.460 0.001 0.000 0.277 100 C C 2.636 177.634 174.990 0.014 0.000 1.249 100 C CA 1.256 60.284 59.018 0.016 0.000 1.725 100 C CB -0.927 26.819 27.740 0.011 0.000 2.028 100 C HN 0.489 nan 8.230 nan 0.000 0.477 101 V N 0.906 120.827 119.914 0.012 0.000 2.358 101 V HA -0.181 3.940 4.120 0.001 0.000 0.246 101 V C 2.276 178.378 176.094 0.012 0.000 1.047 101 V CA 1.749 64.056 62.300 0.011 0.000 1.035 101 V CB -0.540 31.289 31.823 0.009 0.000 0.658 101 V HN 0.554 nan 8.190 nan 0.000 0.452 102 L N -0.161 121.070 121.223 0.013 0.000 2.109 102 L HA -0.041 4.299 4.340 0.001 0.000 0.207 102 L C 2.692 179.574 176.870 0.020 0.000 1.086 102 L CA 1.262 56.111 54.840 0.014 0.000 0.760 102 L CB -0.749 41.317 42.059 0.011 0.000 0.910 102 L HN 0.341 nan 8.230 nan 0.000 0.437 103 A N 0.283 123.117 122.820 0.024 0.000 1.898 103 A HA -0.126 4.195 4.320 0.001 0.000 0.216 103 A C 2.556 180.153 177.584 0.021 0.000 1.181 103 A CA 1.571 53.626 52.037 0.029 0.000 0.620 103 A CB -0.595 18.427 19.000 0.037 0.000 0.819 103 A HN 0.370 nan 8.150 nan 0.000 0.442 104 A N -0.978 121.852 122.820 0.016 0.000 1.908 104 A HA -0.229 4.092 4.320 0.001 0.000 0.218 104 A C 2.138 179.729 177.584 0.011 0.000 1.181 104 A CA 2.133 54.176 52.037 0.011 0.000 0.627 104 A CB -0.548 18.457 19.000 0.008 0.000 0.818 104 A HN 0.505 nan 8.150 nan 0.000 0.445 105 Q N -0.442 119.366 119.800 0.012 0.000 2.124 105 Q HA -0.017 4.324 4.340 0.001 0.000 0.202 105 Q C 1.872 177.880 176.000 0.013 0.000 0.977 105 Q CA 1.870 57.680 55.803 0.012 0.000 0.850 105 Q CB -0.482 28.264 28.738 0.013 0.000 0.901 105 Q HN 0.606 nan 8.270 nan 0.000 0.429 106 A N -1.270 121.559 122.820 0.015 0.000 2.251 106 A HA 0.398 4.719 4.320 0.001 0.000 0.209 106 A C 1.316 178.906 177.584 0.011 0.000 1.187 106 A CA 0.654 52.700 52.037 0.015 0.000 0.823 106 A CB -0.519 18.493 19.000 0.021 0.000 0.846 106 A HN 0.522 nan 8.150 nan 0.000 0.486 107 G N -1.476 107.330 108.800 0.010 0.000 2.225 107 G HA2 0.123 4.083 3.960 0.001 0.000 0.264 107 G HA3 0.123 4.083 3.960 0.001 0.000 0.264 107 G C 0.233 175.138 174.900 0.007 0.000 1.060 107 G CA 0.487 45.591 45.100 0.006 0.000 0.833 107 G HN 1.563 nan 8.290 nan 0.000 0.498 108 A N -1.114 121.716 122.820 0.016 0.000 2.320 108 A HA 1.047 5.367 4.320 0.001 0.000 0.334 108 A C 0.241 177.848 177.584 0.037 0.000 1.147 108 A CA 0.611 52.663 52.037 0.024 0.000 0.820 108 A CB 1.215 20.235 19.000 0.033 0.000 1.218 108 A HN 1.720 nan 8.150 nan 0.000 0.482 109 K N 0.453 120.890 120.400 0.061 0.000 2.138 109 K HA 0.655 4.976 4.320 0.001 0.000 0.263 109 K C -0.740 175.929 176.600 0.115 0.000 0.965 109 K CA -0.529 55.795 56.287 0.060 0.000 0.868 109 K CB 1.268 33.806 32.500 0.064 0.000 1.083 109 K HN 0.903 nan 8.250 nan 0.000 0.443 110 V N 4.201 124.138 119.914 0.040 0.000 2.407 110 V HA 0.285 4.405 4.120 0.001 0.000 0.278 110 V C -0.207 175.881 176.094 -0.009 0.000 1.037 110 V CA -0.754 61.590 62.300 0.074 0.000 0.900 110 V CB 0.807 32.653 31.823 0.039 0.000 0.983 110 V HN 0.891 nan 8.190 nan 0.000 0.459 111 H N 3.603 122.732 119.070 0.098 0.000 2.581 111 H HA 0.396 4.953 4.556 0.001 0.000 0.308 111 H C -0.761 174.607 175.328 0.067 0.000 1.040 111 H CA -0.479 55.637 56.048 0.112 0.000 1.231 111 H CB 1.974 31.860 29.762 0.208 0.000 1.396 111 H HN 0.413 nan 8.280 nan 0.000 0.467 112 V N 6.529 126.493 119.914 0.083 0.000 2.406 112 V HA 0.235 4.355 4.120 0.001 0.000 0.272 112 V C 0.508 176.609 176.094 0.012 0.000 1.043 112 V CA -0.357 61.969 62.300 0.044 0.000 0.915 112 V CB 0.777 32.609 31.823 0.016 0.000 0.988 112 V HN 0.552 nan 8.190 nan 0.000 0.466 113 I N 3.783 124.346 120.570 -0.012 0.000 2.436 113 I HA 0.376 4.547 4.170 0.001 0.000 0.289 113 I C -0.545 175.537 176.117 -0.057 0.000 1.010 113 I CA -0.428 60.827 61.300 -0.075 0.000 1.098 113 I CB 1.997 39.912 38.000 -0.142 0.000 1.266 113 I HN 0.496 nan 8.210 nan 0.000 0.434 114 D N 6.191 126.550 120.400 -0.068 0.000 2.380 114 D HA 0.216 4.857 4.640 0.001 0.000 0.230 114 D C 0.584 176.833 176.300 -0.084 0.000 1.154 114 D CA -0.337 53.629 54.000 -0.056 0.000 0.859 114 D CB 1.567 42.337 40.800 -0.051 0.000 1.045 114 D HN 0.354 nan 8.370 nan 0.000 0.495 115 V N 1.565 121.437 119.914 -0.069 0.000 3.578 115 V HA 0.567 4.688 4.120 0.001 0.000 0.290 115 V C 0.999 176.989 176.094 -0.173 0.000 1.376 115 V CA 0.327 62.553 62.300 -0.122 0.000 1.083 115 V CB 0.289 32.071 31.823 -0.068 0.000 0.911 115 V HN 0.621 nan 8.190 nan 0.000 0.433 116 G N 0.617 109.387 108.800 -0.049 0.000 4.571 116 G HA2 0.197 4.158 3.960 0.001 0.000 0.226 116 G HA3 0.197 4.158 3.960 0.001 0.000 0.226 116 G C -0.367 174.581 174.900 0.079 0.000 1.529 116 G CA -0.591 44.539 45.100 0.050 0.000 1.161 116 G HN 0.320 nan 8.290 nan 0.000 0.572 117 I N 0.888 121.465 120.570 0.011 0.000 2.588 117 I HA 0.138 4.308 4.170 0.001 0.000 0.283 117 I C 0.062 176.172 176.117 -0.011 0.000 1.119 117 I CA -0.150 61.147 61.300 -0.004 0.000 1.419 117 I CB 1.128 39.118 38.000 -0.017 0.000 1.394 117 I HN 0.027 nan 8.210 nan 0.000 0.562 118 D N 6.200 126.584 120.400 -0.026 0.000 2.631 118 D HA 0.553 5.194 4.640 0.001 0.000 0.227 118 D C -0.434 175.838 176.300 -0.047 0.000 1.146 118 D CA 0.177 54.156 54.000 -0.034 0.000 1.009 118 D CB 0.045 40.814 40.800 -0.051 0.000 1.057 118 D HN 0.658 nan 8.370 nan 0.000 0.509 119 A N 2.143 124.942 122.820 -0.036 0.000 2.483 119 A HA 0.399 4.720 4.320 0.001 0.000 0.294 119 A C -0.617 176.949 177.584 -0.030 0.000 1.077 119 A CA -0.872 51.143 52.037 -0.037 0.000 0.633 119 A CB 0.620 19.595 19.000 -0.042 0.000 1.318 119 A HN 0.239 nan 8.150 nan 0.000 0.455 120 E N 0.653 120.836 120.200 -0.028 0.000 2.408 120 E HA 0.349 4.700 4.350 0.001 0.000 0.259 120 E C -2.227 174.358 176.600 -0.025 0.000 1.110 120 E CA -1.300 55.085 56.400 -0.025 0.000 0.929 120 E CB -0.035 29.652 29.700 -0.021 0.000 0.971 120 E HN 0.322 nan 8.360 nan 0.000 0.438 121 P HA -0.043 nan 4.420 nan 0.000 0.264 121 P C -0.777 176.509 177.300 -0.023 0.000 1.183 121 P CA 0.706 63.790 63.100 -0.026 0.000 0.763 121 P CB 0.310 31.995 31.700 -0.026 0.000 0.807 122 I N 5.712 126.269 120.570 -0.023 0.000 2.312 122 I HA 0.244 4.415 4.170 0.001 0.000 0.290 122 I C -1.770 174.337 176.117 -0.017 0.000 1.008 122 I CA -2.475 58.813 61.300 -0.019 0.000 1.226 122 I CB 1.218 39.207 38.000 -0.018 0.000 1.371 122 I HN 0.210 nan 8.210 nan 0.000 0.468 123 P HA 0.062 nan 4.420 nan 0.000 0.266 123 P C 0.790 178.083 177.300 -0.011 0.000 1.195 123 P CA 0.509 63.602 63.100 -0.012 0.000 0.768 123 P CB 1.004 32.698 31.700 -0.010 0.000 0.838 124 G N 1.048 109.842 108.800 -0.009 0.000 2.217 124 G HA2 -0.194 3.767 3.960 0.001 0.000 0.246 124 G HA3 -0.194 3.767 3.960 0.001 0.000 0.246 124 G C -0.083 174.811 174.900 -0.010 0.000 0.990 124 G CA -0.017 45.078 45.100 -0.009 0.000 0.627 124 G HN 0.577 nan 8.290 nan 0.000 0.522 125 V N 1.733 121.640 119.914 -0.012 0.000 2.472 125 V HA 0.553 4.674 4.120 0.001 0.000 0.290 125 V C 1.095 177.176 176.094 -0.022 0.000 1.037 125 V CA -0.739 61.551 62.300 -0.016 0.000 0.908 125 V CB 1.876 33.687 31.823 -0.020 0.000 0.985 125 V HN 0.317 nan 8.190 nan 0.000 0.454 126 V N 4.377 124.273 119.914 -0.029 0.000 2.485 126 V HA 0.060 4.181 4.120 0.001 0.000 0.287 126 V C 0.623 176.666 176.094 -0.086 0.000 1.022 126 V CA -0.061 62.203 62.300 -0.059 0.000 1.067 126 V CB 0.428 32.172 31.823 -0.132 0.000 0.967 126 V HN 0.872 nan 8.190 nan 0.000 0.479 127 N N 5.848 124.504 118.700 -0.073 0.000 2.437 127 N HA 0.397 5.138 4.740 0.001 0.000 0.243 127 N C -0.207 175.242 175.510 -0.102 0.000 1.041 127 N CA -0.145 52.858 53.050 -0.078 0.000 0.940 127 N CB 0.979 39.433 38.487 -0.055 0.000 1.133 127 N HN 0.708 nan 8.380 nan 0.000 0.506 128 M N 2.994 122.518 119.600 -0.126 0.000 2.848 128 M HA 0.156 4.637 4.480 0.001 0.000 0.420 128 M C -0.272 175.926 176.300 -0.170 0.000 1.304 128 M CA -0.460 54.754 55.300 -0.143 0.000 0.844 128 M CB 0.646 33.145 32.600 -0.168 0.000 1.451 128 M HN 0.254 nan 8.290 nan 0.000 0.511 129 R N -0.301 120.104 120.500 -0.158 0.000 2.522 129 R HA 0.207 4.548 4.340 0.001 0.000 0.284 129 R C 0.593 176.725 176.300 -0.280 0.000 1.032 129 R CA -0.327 55.650 56.100 -0.205 0.000 1.049 129 R CB 0.498 30.716 30.300 -0.138 0.000 0.956 129 R HN 0.001 nan 8.270 nan 0.000 0.422 130 V N 1.532 121.144 119.914 -0.504 0.000 2.500 130 V HA 0.117 4.238 4.120 0.001 0.000 0.243 130 V C 0.957 176.823 176.094 -0.380 0.000 1.039 130 V CA 1.781 63.742 62.300 -0.564 0.000 1.053 130 V CB -0.417 30.773 31.823 -1.055 0.000 0.695 130 V HN 0.993 nan 8.190 nan 0.000 0.463 131 A N -1.061 121.557 122.820 -0.336 0.000 2.540 131 A HA 0.579 4.900 4.320 0.001 0.000 0.291 131 A C -0.604 177.010 177.584 0.050 0.000 1.083 131 A CA -0.761 51.248 52.037 -0.047 0.000 0.650 131 A CB 0.764 19.827 19.000 0.105 0.000 1.292 131 A HN 0.079 nan 8.150 nan 0.000 0.435 132 R N 0.859 121.393 120.500 0.056 0.000 2.893 132 R HA 0.427 4.768 4.340 0.001 0.000 0.243 132 R C 0.548 176.895 176.300 0.079 0.000 1.481 132 R CA 1.159 57.287 56.100 0.046 0.000 1.250 132 R CB -0.391 29.917 30.300 0.013 0.000 1.213 132 R HN 1.912 nan 8.270 nan 0.000 0.609 133 G N 1.052 109.937 108.800 0.141 0.000 2.716 133 G HA2 -0.243 3.717 3.960 0.001 0.000 0.686 133 G HA3 -0.243 3.717 3.960 0.001 0.000 0.686 133 G C 0.064 175.003 174.900 0.065 0.000 1.337 133 G CA -0.600 44.538 45.100 0.063 0.000 0.829 133 G HN 0.714 nan 8.290 nan 0.000 0.599 134 C N 0.978 120.076 119.300 -0.336 0.000 2.347 134 C HA 0.986 5.446 4.460 0.001 0.000 0.366 134 C C 1.554 176.414 174.990 -0.216 0.000 1.241 134 C CA 0.066 58.740 59.018 -0.574 0.000 2.360 134 C CB 0.881 27.903 27.740 -1.198 0.000 2.290 134 C HN 2.282 nan 8.230 nan 0.000 0.587 135 G N 1.077 109.787 108.800 -0.149 0.000 2.614 135 G HA2 0.226 4.187 3.960 0.001 0.000 0.239 135 G HA3 0.226 4.187 3.960 0.001 0.000 0.239 135 G C 0.049 174.923 174.900 -0.043 0.000 1.240 135 G CA -0.188 44.878 45.100 -0.057 0.000 0.842 135 G HN 1.006 nan 8.290 nan 0.000 0.584 136 N N 1.086 119.783 118.700 -0.004 0.000 2.406 136 N HA -0.028 4.712 4.740 0.001 0.000 0.265 136 N C 1.842 177.351 175.510 -0.001 0.000 1.203 136 N CA -0.507 52.551 53.050 0.014 0.000 0.945 136 N CB 0.233 38.736 38.487 0.026 0.000 1.165 136 N HN 0.485 nan 8.380 nan 0.000 0.485 137 I N 1.079 121.647 120.570 -0.004 0.000 2.850 137 I HA -0.112 4.059 4.170 0.001 0.000 0.266 137 I C 1.508 177.616 176.117 -0.014 0.000 1.257 137 I CA 0.871 62.163 61.300 -0.015 0.000 1.465 137 I CB -0.261 37.728 38.000 -0.017 0.000 1.091 137 I HN 0.358 nan 8.210 nan 0.000 0.467 138 A N 1.709 124.524 122.820 -0.009 0.000 2.014 138 A HA -0.005 4.316 4.320 0.001 0.000 0.218 138 A C 2.190 179.767 177.584 -0.011 0.000 1.163 138 A CA 1.808 53.837 52.037 -0.012 0.000 0.652 138 A CB -0.512 18.481 19.000 -0.012 0.000 0.808 138 A HN 0.572 nan 8.150 nan 0.000 0.449 139 V N -5.340 114.570 119.914 -0.007 0.000 3.432 139 V HA 0.659 4.780 4.120 0.001 0.000 0.298 139 V C 0.613 176.703 176.094 -0.007 0.000 1.464 139 V CA 0.483 62.779 62.300 -0.006 0.000 1.046 139 V CB -0.383 31.439 31.823 -0.001 0.000 0.887 139 V HN 0.925 nan 8.190 nan 0.000 0.441 140 G N 0.523 109.318 108.800 -0.010 0.000 2.341 140 G HA2 0.449 4.410 3.960 0.001 0.000 0.299 140 G HA3 0.449 4.410 3.960 0.001 0.000 0.299 140 G C -3.522 171.369 174.900 -0.016 0.000 1.274 140 G CA -0.249 44.845 45.100 -0.011 0.000 0.853 140 G HN 0.087 nan 8.290 nan 0.000 0.493 141 P HA 0.395 nan 4.420 nan 0.000 0.276 141 P C 0.684 177.965 177.300 -0.032 0.000 1.244 141 P CA 0.632 63.720 63.100 -0.020 0.000 0.801 141 P CB 1.866 33.560 31.700 -0.010 0.000 1.006 142 A N 3.212 126.000 122.820 -0.053 0.000 1.968 142 A HA 0.088 4.409 4.320 0.001 0.000 0.217 142 A C 1.336 178.853 177.584 -0.112 0.000 1.169 142 A CA 1.488 53.456 52.037 -0.116 0.000 0.638 142 A CB -0.654 18.256 19.000 -0.150 0.000 0.812 142 A HN 0.772 nan 8.150 nan 0.000 0.446 143 M N -3.283 116.305 119.600 -0.019 0.000 3.147 143 M HA 0.443 4.923 4.480 0.001 0.000 0.276 143 M C -0.643 175.693 176.300 0.061 0.000 1.211 143 M CA -0.359 54.984 55.300 0.072 0.000 0.820 143 M CB 1.276 33.998 32.600 0.204 0.000 1.621 143 M HN 0.132 nan 8.290 nan 0.000 0.507 144 S N 0.053 115.797 115.700 0.074 0.000 2.652 144 S HA 0.438 4.909 4.470 0.001 0.000 0.270 144 S C 0.666 175.295 174.600 0.048 0.000 1.243 144 S CA -0.446 57.783 58.200 0.048 0.000 0.999 144 S CB 1.962 65.185 63.200 0.039 0.000 0.973 144 S HN 0.939 nan 8.310 nan 0.000 0.544 145 R N 0.215 120.735 120.500 0.033 0.000 2.096 145 R HA -0.026 4.314 4.340 0.001 0.000 0.235 145 R C 1.949 178.266 176.300 0.030 0.000 1.127 145 R CA 1.410 57.528 56.100 0.031 0.000 0.968 145 R CB -0.646 29.667 30.300 0.022 0.000 0.861 145 R HN 0.824 nan 8.270 nan 0.000 0.440 146 L N 0.419 121.657 121.223 0.024 0.000 2.012 146 L HA -0.238 4.102 4.340 0.001 0.000 0.210 146 L C 2.604 179.484 176.870 0.017 0.000 1.073 146 L CA 1.639 56.488 54.840 0.016 0.000 0.748 146 L CB -0.483 41.583 42.059 0.011 0.000 0.891 146 L HN 0.341 nan 8.230 nan 0.000 0.431 147 Q N -0.491 119.327 119.800 0.030 0.000 2.124 147 Q HA -0.199 4.142 4.340 0.001 0.000 0.202 147 Q C 2.397 178.422 176.000 0.041 0.000 0.977 147 Q CA 1.597 57.417 55.803 0.029 0.000 0.850 147 Q CB -0.230 28.551 28.738 0.072 0.000 0.901 147 Q HN 0.571 nan 8.270 nan 0.000 0.429 148 A N 1.281 124.141 122.820 0.067 0.000 1.873 148 A HA -0.224 4.097 4.320 0.001 0.000 0.215 148 A C 1.842 179.448 177.584 0.037 0.000 1.186 148 A CA 1.458 53.537 52.037 0.070 0.000 0.616 148 A CB -0.413 18.629 19.000 0.071 0.000 0.823 148 A HN 0.315 nan 8.150 nan 0.000 0.442 149 E N -0.222 119.994 120.200 0.025 0.000 2.077 149 E HA -0.135 4.216 4.350 0.001 0.000 0.193 149 E C 2.330 178.931 176.600 0.000 0.000 0.989 149 E CA 0.981 57.389 56.400 0.013 0.000 0.800 149 E CB -0.302 29.404 29.700 0.011 0.000 0.746 149 E HN 0.611 nan 8.360 nan 0.000 0.452 150 A N 1.244 124.061 122.820 -0.006 0.000 1.877 150 A HA -0.179 4.141 4.320 0.001 0.000 0.216 150 A C 2.177 179.744 177.584 -0.029 0.000 1.186 150 A CA 1.133 53.158 52.037 -0.020 0.000 0.620 150 A CB -0.581 18.402 19.000 -0.029 0.000 0.822 150 A HN 0.225 nan 8.150 nan 0.000 0.443 151 L N -0.226 120.978 121.223 -0.033 0.000 2.083 151 L HA -0.094 4.247 4.340 0.001 0.000 0.209 151 L C 2.289 179.143 176.870 -0.026 0.000 1.083 151 L CA 1.504 56.317 54.840 -0.045 0.000 0.752 151 L CB -0.474 41.557 42.059 -0.047 0.000 0.899 151 L HN 0.416 nan 8.230 nan 0.000 0.433 152 L N -1.598 119.619 121.223 -0.009 0.000 2.012 152 L HA -0.257 4.084 4.340 0.001 0.000 0.210 152 L C 2.496 179.355 176.870 -0.018 0.000 1.073 152 L CA 1.151 55.985 54.840 -0.010 0.000 0.748 152 L CB -0.614 41.444 42.059 -0.001 0.000 0.891 152 L HN 0.310 nan 8.230 nan 0.000 0.431 153 L N 0.153 121.366 121.223 -0.017 0.000 1.989 153 L HA -0.250 4.090 4.340 0.001 0.000 0.211 153 L C 2.553 179.414 176.870 -0.015 0.000 1.071 153 L CA 1.867 56.697 54.840 -0.017 0.000 0.749 153 L CB -0.484 41.566 42.059 -0.015 0.000 0.890 153 L HN 0.214 nan 8.230 nan 0.000 0.431 154 E N -0.963 119.226 120.200 -0.018 0.000 2.049 154 E HA -0.204 4.147 4.350 0.001 0.000 0.198 154 E C 2.064 178.667 176.600 0.004 0.000 1.007 154 E CA 2.054 58.446 56.400 -0.013 0.000 0.809 154 E CB -0.313 29.364 29.700 -0.039 0.000 0.749 154 E HN 0.292 nan 8.360 nan 0.000 0.450 155 V N 0.106 120.009 119.914 -0.017 0.000 2.427 155 V HA -0.207 3.914 4.120 0.001 0.000 0.248 155 V C 2.412 178.511 176.094 0.009 0.000 1.051 155 V CA 1.735 64.030 62.300 -0.008 0.000 1.048 155 V CB -0.585 31.215 31.823 -0.038 0.000 0.666 155 V HN 0.241 nan 8.190 nan 0.000 0.456 156 S N -0.199 115.487 115.700 -0.024 0.000 2.359 156 S HA -0.257 4.214 4.470 0.001 0.000 0.224 156 S C 2.479 177.050 174.600 -0.048 0.000 1.035 156 S CA 2.172 60.338 58.200 -0.055 0.000 1.018 156 S CB -0.393 62.775 63.200 -0.053 0.000 0.876 156 S HN 0.726 nan 8.310 nan 0.000 0.448 157 R N 0.204 120.698 120.500 -0.011 0.000 2.075 157 R HA -0.038 4.302 4.340 0.001 0.000 0.232 157 R C 1.977 178.282 176.300 0.008 0.000 1.126 157 R CA 1.937 58.033 56.100 -0.007 0.000 0.963 157 R CB -1.854 28.451 30.300 0.009 0.000 0.858 157 R HN 0.657 nan 8.270 nan 0.000 0.435 158 Y N 1.920 122.177 120.300 -0.071 0.000 2.165 158 Y HA -0.213 4.337 4.550 0.001 0.000 0.286 158 Y C 2.545 178.390 175.900 -0.092 0.000 1.155 158 Y CA 2.507 60.568 58.100 -0.064 0.000 1.164 158 Y CB -0.243 38.183 38.460 -0.057 0.000 0.978 158 Y HN 0.319 nan 8.280 nan 0.000 0.513 159 T N -1.097 113.432 114.554 -0.042 0.000 2.701 159 T HA -0.256 4.094 4.350 0.001 0.000 0.263 159 T C 2.016 176.569 174.700 -0.245 0.000 1.040 159 T CA 1.562 63.512 62.100 -0.251 0.000 1.147 159 T CB -1.111 67.521 68.868 -0.394 0.000 0.865 159 T HN 0.561 nan 8.240 nan 0.000 0.426 160 c N 2.055 120.552 118.600 -0.172 0.000 2.432 160 c HA 0.018 4.588 4.570 0.001 0.000 0.280 160 c C 2.921 176.976 174.090 -0.058 0.000 1.353 160 c CA 1.048 57.323 56.329 -0.091 0.000 1.766 160 c CB -1.500 40.956 42.510 -0.090 0.000 1.924 160 c HN 0.760 nan 8.230 nan 0.000 0.509 161 D N -0.142 120.193 120.400 -0.108 0.000 2.178 161 D HA -0.078 4.563 4.640 0.001 0.000 0.202 161 D C 1.959 178.183 176.300 -0.127 0.000 0.974 161 D CA 1.338 55.267 54.000 -0.119 0.000 0.841 161 D CB -0.509 40.197 40.800 -0.157 0.000 0.953 161 D HN 0.591 nan 8.370 nan 0.000 0.478 162 L N -0.192 120.935 121.223 -0.159 0.000 2.131 162 L HA -0.019 4.322 4.340 0.001 0.000 0.210 162 L C 3.318 180.183 176.870 -0.007 0.000 1.092 162 L CA 1.054 55.829 54.840 -0.109 0.000 0.759 162 L CB -0.252 41.766 42.059 -0.069 0.000 0.903 162 L HN 0.375 nan 8.230 nan 0.000 0.435 163 A N -0.639 122.233 122.820 0.087 0.000 1.940 163 A HA -0.291 4.030 4.320 0.001 0.000 0.219 163 A C 2.196 179.777 177.584 -0.005 0.000 1.176 163 A CA 1.671 53.746 52.037 0.062 0.000 0.631 163 A CB -0.517 18.553 19.000 0.116 0.000 0.814 163 A HN 0.494 nan 8.150 nan 0.000 0.446 164 Q N -1.077 118.713 119.800 -0.017 0.000 2.500 164 Q HA -0.095 4.245 4.340 0.001 0.000 0.213 164 Q C 1.745 177.727 176.000 -0.031 0.000 0.974 164 Q CA 1.086 56.874 55.803 -0.025 0.000 0.918 164 Q CB -0.185 28.535 28.738 -0.030 0.000 0.980 164 Q HN 0.649 nan 8.270 nan 0.000 0.505 165 R N -0.561 119.916 120.500 -0.038 0.000 2.468 165 R HA 0.311 4.652 4.340 0.001 0.000 0.280 165 R C 1.184 177.461 176.300 -0.039 0.000 0.963 165 R CA 0.855 56.934 56.100 -0.035 0.000 1.083 165 R CB -0.014 30.264 30.300 -0.036 0.000 1.200 165 R HN 0.435 nan 8.270 nan 0.000 0.541 166 G N -1.158 107.612 108.800 -0.049 0.000 2.253 166 G HA2 -0.178 3.782 3.960 0.001 0.000 0.209 166 G HA3 -0.178 3.782 3.960 0.001 0.000 0.209 166 G C 0.278 175.119 174.900 -0.099 0.000 0.997 166 G CA -0.058 45.006 45.100 -0.060 0.000 0.640 166 G HN 0.644 nan 8.290 nan 0.000 0.496 167 V N 2.492 122.323 119.914 -0.139 0.000 2.529 167 V HA 0.439 4.560 4.120 0.001 0.000 0.292 167 V C 1.641 177.537 176.094 -0.330 0.000 1.028 167 V CA 1.608 63.739 62.300 -0.281 0.000 1.074 167 V CB 1.156 32.730 31.823 -0.415 0.000 0.958 167 V HN 0.843 nan 8.190 nan 0.000 0.481 168 T N 1.730 116.084 114.554 -0.332 0.000 3.004 168 T HA 0.329 4.680 4.350 0.001 0.000 0.266 168 T C -0.219 174.328 174.700 -0.254 0.000 0.986 168 T CA -0.090 61.873 62.100 -0.229 0.000 0.902 168 T CB 0.278 69.078 68.868 -0.112 0.000 1.118 168 T HN 0.302 nan 8.240 nan 0.000 0.522 169 L N 1.342 122.329 121.223 -0.394 0.000 2.439 169 L HA 0.754 5.095 4.340 0.001 0.000 0.270 169 L C -1.936 174.714 176.870 -0.367 0.000 0.972 169 L CA -1.377 53.318 54.840 -0.241 0.000 0.836 169 L CB 1.389 43.389 42.059 -0.097 0.000 1.255 169 L HN 0.125 nan 8.230 nan 0.000 0.404 170 F N 2.467 122.435 119.950 0.030 0.000 2.470 170 F HA 0.857 5.384 4.527 0.001 0.000 0.329 170 F C 0.978 176.810 175.800 0.052 0.000 1.072 170 F CA -0.381 57.638 58.000 0.032 0.000 0.989 170 F CB 2.275 41.285 39.000 0.017 0.000 1.193 170 F HN 0.580 nan 8.300 nan 0.000 0.481 171 G N 0.607 109.568 108.800 0.269 0.000 2.591 171 G HA2 0.563 4.524 3.960 0.001 0.000 0.306 171 G HA3 0.563 4.524 3.960 0.001 0.000 0.306 171 G C -2.151 172.853 174.900 0.174 0.000 1.334 171 G CA -0.790 44.421 45.100 0.185 0.000 0.981 171 G HN 0.604 nan 8.290 nan 0.000 0.491 172 V N 1.161 121.155 119.914 0.134 0.000 2.555 172 V HA 0.979 5.099 4.120 0.001 0.000 0.302 172 V C 0.371 176.518 176.094 0.087 0.000 1.038 172 V CA 0.432 62.793 62.300 0.102 0.000 0.887 172 V CB 1.653 33.520 31.823 0.073 0.000 0.991 172 V HN 1.264 nan 8.190 nan 0.000 0.434 173 G N 4.545 113.391 108.800 0.077 0.000 2.708 173 G HA2 0.806 4.766 3.960 0.001 0.000 0.289 173 G HA3 0.806 4.766 3.960 0.001 0.000 0.289 173 G C -1.622 173.313 174.900 0.058 0.000 1.416 173 G CA -0.403 44.737 45.100 0.066 0.000 0.829 173 G HN 0.929 nan 8.290 nan 0.000 0.480 174 E N -1.568 118.665 120.200 0.055 0.000 2.458 174 E HA 0.788 5.138 4.350 0.001 0.000 0.278 174 E C -1.758 174.880 176.600 0.064 0.000 1.004 174 E CA -1.100 55.337 56.400 0.061 0.000 0.823 174 E CB 2.173 31.912 29.700 0.065 0.000 1.396 174 E HN 0.917 nan 8.360 nan 0.000 0.463 175 L N -0.211 121.057 121.223 0.075 0.000 2.639 175 L HA 0.813 5.153 4.340 0.001 0.000 0.264 175 L C -1.270 175.661 176.870 0.103 0.000 0.948 175 L CA 0.533 55.417 54.840 0.074 0.000 0.912 175 L CB 1.912 44.003 42.059 0.054 0.000 1.294 175 L HN 0.941 nan 8.230 nan 0.000 0.412 176 G N 5.509 114.384 108.800 0.124 0.000 2.193 176 G HA2 0.408 4.369 3.960 0.001 0.000 0.305 176 G HA3 0.408 4.369 3.960 0.001 0.000 0.305 176 G C -1.085 173.922 174.900 0.178 0.000 1.427 176 G CA -0.865 44.351 45.100 0.195 0.000 1.137 176 G HN 0.298 nan 8.290 nan 0.000 0.576 177 M N 1.725 121.425 119.600 0.167 0.000 2.260 177 M HA 0.381 4.862 4.480 0.001 0.000 0.348 177 M C 1.387 177.833 176.300 0.243 0.000 1.342 177 M CA 1.053 56.471 55.300 0.196 0.000 1.040 177 M CB 0.174 32.892 32.600 0.198 0.000 1.810 177 M HN 1.937 nan 8.290 nan 0.000 0.453 178 A N 3.300 126.213 122.820 0.155 0.000 3.384 178 A HA -0.238 4.082 4.320 0.001 0.000 0.260 178 A C 1.070 178.539 177.584 -0.192 0.000 1.168 178 A CA 1.174 53.235 52.037 0.040 0.000 1.253 178 A CB -2.433 16.666 19.000 0.165 0.000 1.122 178 A HN 0.919 nan 8.150 nan 0.000 0.934 179 N N 0.800 119.328 118.700 -0.286 0.000 2.550 179 N HA -0.058 4.682 4.740 0.001 0.000 0.186 179 N C 1.127 176.545 175.510 -0.153 0.000 1.110 179 N CA 2.035 54.812 53.050 -0.454 0.000 0.912 179 N CB -1.391 36.914 38.487 -0.305 0.000 0.968 179 N HN 1.064 nan 8.380 nan 0.000 0.448 180 T N -5.223 109.307 114.554 -0.039 0.000 3.085 180 T HA 0.038 4.388 4.350 0.001 0.000 0.263 180 T C 1.545 176.289 174.700 0.073 0.000 1.127 180 T CA 0.897 63.049 62.100 0.087 0.000 1.103 180 T CB -0.579 68.343 68.868 0.090 0.000 0.921 180 T HN 0.071 nan 8.240 nan 0.000 0.510 181 T N 2.931 117.473 114.554 -0.021 0.000 2.698 181 T HA 0.045 4.396 4.350 0.001 0.000 0.260 181 T C -0.443 174.249 174.700 -0.013 0.000 1.044 181 T CA 1.178 63.268 62.100 -0.018 0.000 1.149 181 T CB -1.000 67.839 68.868 -0.049 0.000 0.864 181 T HN 0.401 nan 8.240 nan 0.000 0.419 182 P HA -0.001 nan 4.420 nan 0.000 0.218 182 P C 1.325 178.615 177.300 -0.017 0.000 1.149 182 P CA 1.186 64.266 63.100 -0.034 0.000 0.817 182 P CB -0.139 31.541 31.700 -0.033 0.000 0.785 183 A N 0.889 123.702 122.820 -0.011 0.000 1.902 183 A HA -0.075 4.246 4.320 0.001 0.000 0.217 183 A C 2.535 180.130 177.584 0.018 0.000 1.181 183 A CA 2.253 54.260 52.037 -0.049 0.000 0.623 183 A CB -1.557 17.397 19.000 -0.078 0.000 0.818 183 A HN 0.232 nan 8.150 nan 0.000 0.443 184 A N -0.207 122.735 122.820 0.204 0.000 1.933 184 A HA 0.166 4.487 4.320 0.001 0.000 0.218 184 A C 2.494 180.135 177.584 0.095 0.000 1.175 184 A CA 2.066 54.257 52.037 0.256 0.000 0.628 184 A CB -0.977 18.140 19.000 0.195 0.000 0.814 184 A HN 1.050 nan 8.150 nan 0.000 0.444 185 A N -0.529 122.309 122.820 0.031 0.000 1.877 185 A HA -0.134 4.186 4.320 0.001 0.000 0.216 185 A C 2.273 179.818 177.584 -0.067 0.000 1.186 185 A CA 1.844 53.868 52.037 -0.022 0.000 0.620 185 A CB -0.537 18.440 19.000 -0.038 0.000 0.822 185 A HN 0.528 nan 8.150 nan 0.000 0.443 186 M N -0.806 118.755 119.600 -0.065 0.000 2.086 186 M HA -0.138 4.343 4.480 0.001 0.000 0.261 186 M C 2.142 178.426 176.300 -0.026 0.000 1.067 186 M CA 1.442 56.674 55.300 -0.112 0.000 1.116 186 M CB -0.446 32.167 32.600 0.021 0.000 1.348 186 M HN 0.265 nan 8.290 nan 0.000 0.407 187 V N -0.533 119.401 119.914 0.034 0.000 2.332 187 V HA -0.280 3.841 4.120 0.001 0.000 0.248 187 V C 2.480 178.586 176.094 0.020 0.000 1.055 187 V CA 2.181 64.520 62.300 0.064 0.000 1.038 187 V CB -0.787 31.081 31.823 0.075 0.000 0.651 187 V HN 0.540 nan 8.190 nan 0.000 0.450 188 S N -0.391 115.311 115.700 0.003 0.000 2.359 188 S HA -0.184 4.287 4.470 0.001 0.000 0.224 188 S C 1.978 176.535 174.600 -0.071 0.000 1.035 188 S CA 2.068 60.253 58.200 -0.024 0.000 1.018 188 S CB -0.230 62.960 63.200 -0.016 0.000 0.876 188 S HN 0.331 nan 8.310 nan 0.000 0.448 189 V N 0.953 120.784 119.914 -0.139 0.000 2.307 189 V HA -0.082 4.039 4.120 0.001 0.000 0.245 189 V C 2.185 178.165 176.094 -0.189 0.000 1.045 189 V CA 1.919 64.088 62.300 -0.218 0.000 1.024 189 V CB -0.932 30.664 31.823 -0.378 0.000 0.651 189 V HN 0.482 nan 8.190 nan 0.000 0.449 190 F N 1.209 121.113 119.950 -0.077 0.000 2.186 190 F HA -0.125 4.403 4.527 0.001 0.000 0.299 190 F C 2.686 178.394 175.800 -0.154 0.000 1.090 190 F CA 1.736 59.682 58.000 -0.089 0.000 1.307 190 F CB -1.188 37.760 39.000 -0.088 0.000 1.019 190 F HN 0.331 nan 8.300 nan 0.000 0.489 191 T N -3.671 110.828 114.554 -0.092 0.000 3.057 191 T HA 0.337 4.688 4.350 0.001 0.000 0.254 191 T C 1.730 176.335 174.700 -0.157 0.000 1.094 191 T CA 0.561 62.384 62.100 -0.461 0.000 1.088 191 T CB -0.133 68.236 68.868 -0.831 0.000 0.934 191 T HN 0.436 nan 8.240 nan 0.000 0.497 192 G N 1.067 109.829 108.800 -0.063 0.000 2.176 192 G HA2 -0.228 3.733 3.960 0.001 0.000 0.252 192 G HA3 -0.228 3.733 3.960 0.001 0.000 0.252 192 G C 0.057 174.955 174.900 -0.003 0.000 1.024 192 G CA 0.177 45.269 45.100 -0.014 0.000 0.755 192 G HN 0.744 nan 8.290 nan 0.000 0.507 193 S N -0.394 115.295 115.700 -0.018 0.000 2.616 193 S HA 0.512 4.982 4.470 0.001 0.000 0.277 193 S C 0.097 174.702 174.600 0.008 0.000 1.234 193 S CA -0.413 57.793 58.200 0.010 0.000 1.028 193 S CB 1.701 64.913 63.200 0.020 0.000 0.988 193 S HN 0.451 nan 8.310 nan 0.000 0.522 194 D N 0.773 121.181 120.400 0.014 0.000 2.382 194 D HA 0.361 5.002 4.640 0.001 0.000 0.245 194 D C 1.031 177.337 176.300 0.010 0.000 1.120 194 D CA 0.004 54.009 54.000 0.008 0.000 0.890 194 D CB 0.986 41.791 40.800 0.008 0.000 1.201 194 D HN 0.451 nan 8.370 nan 0.000 0.433 195 A N 4.443 127.266 122.820 0.004 0.000 1.948 195 A HA -0.217 4.104 4.320 0.001 0.000 0.220 195 A C 2.005 179.593 177.584 0.006 0.000 1.177 195 A CA 1.290 53.331 52.037 0.006 0.000 0.636 195 A CB -0.465 18.533 19.000 -0.003 0.000 0.815 195 A HN 0.521 nan 8.150 nan 0.000 0.449 196 K N -0.422 119.979 120.400 0.001 0.000 2.147 196 K HA -0.127 4.193 4.320 0.001 0.000 0.205 196 K C 2.088 178.688 176.600 0.000 0.000 1.049 196 K CA 1.704 57.989 56.287 -0.003 0.000 0.936 196 K CB -0.427 32.071 32.500 -0.004 0.000 0.722 196 K HN 0.654 nan 8.250 nan 0.000 0.446 197 E N -0.130 120.076 120.200 0.012 0.000 2.358 197 E HA -0.009 4.342 4.350 0.001 0.000 0.195 197 E C 1.726 178.342 176.600 0.026 0.000 1.010 197 E CA 0.997 57.409 56.400 0.020 0.000 0.856 197 E CB -0.101 29.618 29.700 0.032 0.000 0.795 197 E HN 0.125 nan 8.360 nan 0.000 0.504 198 V N -0.152 119.781 119.914 0.032 0.000 3.556 198 V HA 0.184 4.305 4.120 0.001 0.000 0.287 198 V C 0.523 176.621 176.094 0.007 0.000 1.422 198 V CA -0.046 62.290 62.300 0.060 0.000 1.038 198 V CB 1.392 33.294 31.823 0.132 0.000 0.850 198 V HN 0.325 nan 8.190 nan 0.000 0.437 199 V N 1.757 121.660 119.914 -0.020 0.000 2.432 199 V HA 0.709 4.829 4.120 0.001 0.000 0.271 199 V C 0.844 176.876 176.094 -0.103 0.000 1.046 199 V CA 0.352 62.624 62.300 -0.047 0.000 0.945 199 V CB 0.840 32.648 31.823 -0.024 0.000 0.992 199 V HN 0.385 nan 8.190 nan 0.000 0.471 200 G N 2.611 111.314 108.800 -0.162 0.000 2.887 200 G HA2 0.588 4.549 3.960 0.001 0.000 0.277 200 G HA3 0.588 4.549 3.960 0.001 0.000 0.277 200 G C 0.675 175.511 174.900 -0.107 0.000 1.346 200 G CA 0.034 45.036 45.100 -0.164 0.000 1.058 200 G HN 0.785 nan 8.290 nan 0.000 0.535 201 I N -0.507 120.009 120.570 -0.090 0.000 3.564 201 I HA 0.449 4.619 4.170 0.001 0.000 0.294 201 I C 2.045 178.133 176.117 -0.049 0.000 1.289 201 I CA 1.179 62.444 61.300 -0.059 0.000 1.325 201 I CB -1.542 36.432 38.000 -0.044 0.000 1.039 201 I HN 1.768 nan 8.210 nan 0.000 0.474 202 G N 0.600 109.364 108.800 -0.061 0.000 2.634 202 G HA2 0.017 3.977 3.960 0.001 0.000 0.309 202 G HA3 0.017 3.977 3.960 0.001 0.000 0.309 202 G C 0.921 175.816 174.900 -0.007 0.000 1.265 202 G CA 0.774 45.857 45.100 -0.029 0.000 0.998 202 G HN 2.266 nan 8.290 nan 0.000 0.551 203 A N 0.557 123.383 122.820 0.010 0.000 3.004 203 A HA 0.527 4.848 4.320 0.001 0.000 0.286 203 A C 1.014 178.607 177.584 0.015 0.000 1.632 203 A CA 0.900 52.950 52.037 0.021 0.000 1.339 203 A CB -0.940 18.084 19.000 0.040 0.000 1.136 203 A HN 1.521 nan 8.150 nan 0.000 0.577 204 N N -0.655 118.048 118.700 0.004 0.000 2.738 204 N HA -0.156 4.585 4.740 0.001 0.000 0.249 204 N C -0.406 175.099 175.510 -0.008 0.000 1.047 204 N CA 0.711 53.761 53.050 -0.000 0.000 0.707 204 N CB -1.317 37.175 38.487 0.008 0.000 0.937 204 N HN 0.623 nan 8.380 nan 0.000 0.545 205 L N 1.048 122.260 121.223 -0.018 0.000 2.410 205 L HA 0.337 4.678 4.340 0.001 0.000 0.273 205 L C -1.621 175.232 176.870 -0.029 0.000 1.152 205 L CA -0.880 53.943 54.840 -0.030 0.000 0.855 205 L CB 0.232 42.265 42.059 -0.042 0.000 1.129 205 L HN -0.018 nan 8.230 nan 0.000 0.463 206 P HA 0.145 nan 4.420 nan 0.000 0.266 206 P C -2.150 175.132 177.300 -0.029 0.000 1.195 206 P CA -0.465 62.620 63.100 -0.025 0.000 0.768 206 P CB 0.087 31.772 31.700 -0.025 0.000 0.838 207 P HA -0.231 nan 4.420 nan 0.000 0.218 207 P C 1.663 178.948 177.300 -0.026 0.000 1.146 207 P CA 2.078 65.163 63.100 -0.025 0.000 0.813 207 P CB -0.346 31.342 31.700 -0.020 0.000 0.778 208 S N -0.771 114.913 115.700 -0.026 0.000 2.357 208 S HA -0.053 4.418 4.470 0.001 0.000 0.221 208 S C 2.329 176.909 174.600 -0.033 0.000 1.031 208 S CA 1.642 59.825 58.200 -0.027 0.000 0.982 208 S CB -1.309 61.876 63.200 -0.025 0.000 0.853 208 S HN 0.460 nan 8.310 nan 0.000 0.458 209 R N 1.318 121.794 120.500 -0.039 0.000 2.377 209 R HA 0.228 4.569 4.340 0.001 0.000 0.207 209 R C 1.951 178.221 176.300 -0.050 0.000 1.075 209 R CA 1.221 57.291 56.100 -0.050 0.000 1.035 209 R CB -1.504 28.760 30.300 -0.061 0.000 0.857 209 R HN 0.602 nan 8.270 nan 0.000 0.475 210 I N 1.643 122.188 120.570 -0.042 0.000 2.226 210 I HA -0.234 3.936 4.170 0.001 0.000 0.245 210 I C 1.424 177.518 176.117 -0.038 0.000 1.100 210 I CA 1.515 62.791 61.300 -0.041 0.000 1.374 210 I CB -0.936 37.042 38.000 -0.037 0.000 1.057 210 I HN 0.351 nan 8.210 nan 0.000 0.413 211 D N 0.672 121.052 120.400 -0.034 0.000 2.123 211 D HA -0.237 4.404 4.640 0.001 0.000 0.196 211 D C 1.891 178.170 176.300 -0.034 0.000 0.992 211 D CA 1.554 55.535 54.000 -0.030 0.000 0.833 211 D CB -0.395 40.389 40.800 -0.027 0.000 0.954 211 D HN 0.376 nan 8.370 nan 0.000 0.455 212 N N 1.134 119.810 118.700 -0.041 0.000 2.120 212 N HA -0.173 4.567 4.740 0.001 0.000 0.188 212 N C 1.608 177.088 175.510 -0.049 0.000 1.024 212 N CA 1.260 54.282 53.050 -0.047 0.000 0.852 212 N CB 0.008 38.460 38.487 -0.058 0.000 1.003 212 N HN 0.032 nan 8.380 nan 0.000 0.424 213 K N -0.214 120.154 120.400 -0.052 0.000 2.057 213 K HA -0.081 4.240 4.320 0.001 0.000 0.207 213 K C 1.689 178.267 176.600 -0.037 0.000 1.049 213 K CA 1.241 57.498 56.287 -0.051 0.000 0.931 213 K CB -0.107 32.361 32.500 -0.053 0.000 0.714 213 K HN 0.051 nan 8.250 nan 0.000 0.440 214 V N 1.535 121.430 119.914 -0.032 0.000 2.343 214 V HA -0.260 3.860 4.120 0.001 0.000 0.247 214 V C 2.466 178.546 176.094 -0.023 0.000 1.051 214 V CA 2.521 64.806 62.300 -0.024 0.000 1.036 214 V CB -1.041 30.769 31.823 -0.021 0.000 0.654 214 V HN 0.655 nan 8.190 nan 0.000 0.451 215 D N -0.554 119.830 120.400 -0.026 0.000 2.117 215 D HA -0.160 4.481 4.640 0.001 0.000 0.197 215 D C 2.136 178.420 176.300 -0.026 0.000 0.987 215 D CA 1.726 55.711 54.000 -0.025 0.000 0.829 215 D CB -0.456 40.329 40.800 -0.026 0.000 0.961 215 D HN 0.275 nan 8.370 nan 0.000 0.460 216 V N 0.540 120.436 119.914 -0.031 0.000 2.295 216 V HA -0.202 3.918 4.120 0.001 0.000 0.246 216 V C 2.973 179.051 176.094 -0.027 0.000 1.049 216 V CA 1.549 63.831 62.300 -0.031 0.000 1.024 216 V CB -0.249 31.550 31.823 -0.040 0.000 0.648 216 V HN 0.510 nan 8.190 nan 0.000 0.447 217 V N -0.153 119.747 119.914 -0.025 0.000 2.332 217 V HA -0.287 3.833 4.120 0.001 0.000 0.248 217 V C 2.594 178.674 176.094 -0.024 0.000 1.055 217 V CA 2.217 64.504 62.300 -0.021 0.000 1.038 217 V CB -0.779 31.037 31.823 -0.012 0.000 0.651 217 V HN 0.469 nan 8.190 nan 0.000 0.450 218 R N -0.493 119.994 120.500 -0.022 0.000 2.096 218 R HA -0.116 4.225 4.340 0.001 0.000 0.235 218 R C 2.540 178.826 176.300 -0.024 0.000 1.127 218 R CA 1.420 57.507 56.100 -0.023 0.000 0.968 218 R CB -0.302 29.986 30.300 -0.019 0.000 0.861 218 R HN 0.451 nan 8.270 nan 0.000 0.440 219 R N 0.114 120.600 120.500 -0.023 0.000 2.075 219 R HA -0.046 4.294 4.340 0.001 0.000 0.232 219 R C 2.319 178.605 176.300 -0.024 0.000 1.126 219 R CA 1.335 57.422 56.100 -0.022 0.000 0.963 219 R CB -0.310 29.978 30.300 -0.021 0.000 0.858 219 R HN 0.201 nan 8.270 nan 0.000 0.435 220 A N 1.054 123.859 122.820 -0.026 0.000 1.908 220 A HA -0.168 4.152 4.320 0.001 0.000 0.218 220 A C 2.125 179.688 177.584 -0.036 0.000 1.181 220 A CA 1.370 53.389 52.037 -0.029 0.000 0.627 220 A CB -0.504 18.477 19.000 -0.030 0.000 0.818 220 A HN 0.196 nan 8.150 nan 0.000 0.445 221 I N -0.408 120.138 120.570 -0.040 0.000 2.202 221 I HA -0.238 3.932 4.170 0.001 0.000 0.242 221 I C 3.007 179.100 176.117 -0.040 0.000 1.091 221 I CA 0.981 62.252 61.300 -0.049 0.000 1.368 221 I CB -0.425 37.543 38.000 -0.052 0.000 1.058 221 I HN 0.347 nan 8.210 nan 0.000 0.410 222 A N 1.205 124.006 122.820 -0.031 0.000 1.865 222 A HA -0.210 4.111 4.320 0.001 0.000 0.217 222 A C 2.322 179.892 177.584 -0.023 0.000 1.191 222 A CA 1.783 53.805 52.037 -0.025 0.000 0.623 222 A CB -0.948 18.040 19.000 -0.021 0.000 0.826 222 A HN 0.393 nan 8.150 nan 0.000 0.444 223 I N -0.209 120.348 120.570 -0.023 0.000 2.252 223 I HA -0.217 3.954 4.170 0.001 0.000 0.245 223 I C 1.934 178.038 176.117 -0.021 0.000 1.102 223 I CA 1.216 62.505 61.300 -0.019 0.000 1.385 223 I CB -0.361 37.629 38.000 -0.017 0.000 1.064 223 I HN 0.381 nan 8.210 nan 0.000 0.414 224 N N 0.138 118.822 118.700 -0.027 0.000 2.415 224 N HA -0.064 4.677 4.740 0.001 0.000 0.176 224 N C -0.005 175.485 175.510 -0.033 0.000 1.042 224 N CA 0.303 53.336 53.050 -0.029 0.000 0.902 224 N CB 0.154 38.620 38.487 -0.035 0.000 0.986 224 N HN 0.226 nan 8.380 nan 0.000 0.447 225 Q N 0.395 120.172 119.800 -0.037 0.000 2.443 225 Q HA -0.126 4.214 4.340 0.001 0.000 0.337 225 Q C -2.367 173.605 176.000 -0.047 0.000 1.401 225 Q CA 0.477 56.257 55.803 -0.039 0.000 0.943 225 Q CB -1.547 27.175 28.738 -0.027 0.000 1.177 225 Q HN 0.442 nan 8.270 nan 0.000 0.394 226 P HA 0.044 nan 4.420 nan 0.000 0.271 226 P C 0.051 177.299 177.300 -0.086 0.000 1.216 226 P CA -0.191 62.859 63.100 -0.083 0.000 0.776 226 P CB 0.630 32.255 31.700 -0.126 0.000 0.881 227 N N 4.080 122.742 118.700 -0.063 0.000 2.406 227 N HA 0.135 4.875 4.740 0.001 0.000 0.251 227 N C -1.716 173.764 175.510 -0.050 0.000 1.069 227 N CA -2.400 50.625 53.050 -0.042 0.000 0.947 227 N CB 0.317 38.796 38.487 -0.013 0.000 1.111 227 N HN 0.142 nan 8.380 nan 0.000 0.497 228 P HA -0.126 nan 4.420 nan 0.000 0.219 228 P C 0.957 178.325 177.300 0.114 0.000 1.146 228 P CA 1.466 64.547 63.100 -0.033 0.000 0.808 228 P CB 0.228 31.921 31.700 -0.012 0.000 0.779 229 R N -0.271 120.275 120.500 0.077 0.000 2.313 229 R HA 0.036 4.376 4.340 0.001 0.000 0.199 229 R C 0.679 177.036 176.300 0.095 0.000 0.958 229 R CA 0.920 57.073 56.100 0.090 0.000 1.047 229 R CB -1.182 29.150 30.300 0.053 0.000 0.955 229 R HN 0.131 nan 8.270 nan 0.000 0.481 230 D N -1.122 119.337 120.400 0.099 0.000 2.420 230 D HA 0.301 4.942 4.640 0.001 0.000 0.255 230 D C 1.232 177.617 176.300 0.142 0.000 1.185 230 D CA -0.071 53.983 54.000 0.091 0.000 0.904 230 D CB 0.939 41.768 40.800 0.048 0.000 1.102 230 D HN 0.051 nan 8.370 nan 0.000 0.534 231 G N 2.956 111.880 108.800 0.207 0.000 2.450 231 G HA2 -0.212 3.749 3.960 0.001 0.000 0.220 231 G HA3 -0.212 3.749 3.960 0.001 0.000 0.220 231 G C 1.565 176.580 174.900 0.192 0.000 1.130 231 G CA 0.476 45.761 45.100 0.310 0.000 0.760 231 G HN 0.600 nan 8.290 nan 0.000 0.557 232 I N 0.487 121.121 120.570 0.107 0.000 2.353 232 I HA -0.100 4.070 4.170 0.001 0.000 0.248 232 I C 2.382 178.533 176.117 0.056 0.000 1.119 232 I CA 1.377 62.721 61.300 0.073 0.000 1.417 232 I CB -0.196 37.834 38.000 0.049 0.000 1.078 232 I HN 0.133 nan 8.210 nan 0.000 0.421 233 D N 0.713 121.140 120.400 0.044 0.000 2.117 233 D HA -0.150 4.491 4.640 0.001 0.000 0.197 233 D C 2.156 178.450 176.300 -0.010 0.000 0.987 233 D CA 1.165 55.174 54.000 0.014 0.000 0.829 233 D CB 0.189 40.992 40.800 0.005 0.000 0.961 233 D HN 0.047 nan 8.370 nan 0.000 0.460 234 V N 0.390 120.290 119.914 -0.023 0.000 2.295 234 V HA -0.214 3.907 4.120 0.001 0.000 0.246 234 V C 2.664 178.734 176.094 -0.041 0.000 1.049 234 V CA 1.294 63.527 62.300 -0.112 0.000 1.024 234 V CB -0.597 31.031 31.823 -0.326 0.000 0.648 234 V HN 0.298 nan 8.190 nan 0.000 0.447 235 L N 0.940 122.190 121.223 0.045 0.000 2.012 235 L HA -0.216 4.124 4.340 0.001 0.000 0.210 235 L C 2.785 179.673 176.870 0.030 0.000 1.073 235 L CA 2.164 57.039 54.840 0.058 0.000 0.748 235 L CB -0.703 41.410 42.059 0.089 0.000 0.891 235 L HN 0.583 nan 8.230 nan 0.000 0.431 236 S N -0.895 114.823 115.700 0.030 0.000 2.402 236 S HA -0.172 4.298 4.470 0.001 0.000 0.229 236 S C 1.916 176.514 174.600 -0.002 0.000 1.021 236 S CA 0.891 59.107 58.200 0.026 0.000 0.974 236 S CB -0.142 63.078 63.200 0.034 0.000 0.800 236 S HN 0.375 nan 8.310 nan 0.000 0.484 237 K N 0.342 120.732 120.400 -0.016 0.000 2.078 237 K HA 0.196 4.517 4.320 0.001 0.000 0.203 237 K C 1.065 177.642 176.600 -0.040 0.000 1.043 237 K CA 1.221 57.490 56.287 -0.030 0.000 0.960 237 K CB 0.082 32.558 32.500 -0.039 0.000 0.761 237 K HN 0.274 nan 8.250 nan 0.000 0.448 238 V N 0.293 120.178 119.914 -0.049 0.000 3.176 238 V HA 0.211 4.332 4.120 0.001 0.000 0.332 238 V C 0.622 176.697 176.094 -0.032 0.000 1.414 238 V CA -0.211 62.060 62.300 -0.048 0.000 1.133 238 V CB 0.469 32.250 31.823 -0.070 0.000 1.088 238 V HN 0.314 nan 8.190 nan 0.000 0.473 239 G N 0.088 108.876 108.800 -0.019 0.000 2.773 239 G HA2 0.755 4.716 3.960 0.001 0.000 0.186 239 G HA3 0.755 4.716 3.960 0.001 0.000 0.186 239 G C -0.046 174.864 174.900 0.016 0.000 1.411 239 G CA -0.091 45.015 45.100 0.011 0.000 1.054 239 G HN 0.650 nan 8.290 nan 0.000 0.579 240 G N -2.619 106.198 108.800 0.028 0.000 2.608 240 G HA2 0.442 4.403 3.960 0.001 0.000 0.291 240 G HA3 0.442 4.403 3.960 0.001 0.000 0.291 240 G C 0.089 174.974 174.900 -0.026 0.000 1.425 240 G CA -0.635 44.426 45.100 -0.064 0.000 0.787 240 G HN 0.312 nan 8.290 nan 0.000 0.484 241 F N 0.289 120.200 119.950 -0.065 0.000 2.134 241 F HA -0.087 4.440 4.527 0.001 0.000 0.299 241 F C 2.739 178.523 175.800 -0.028 0.000 1.097 241 F CA 1.371 59.335 58.000 -0.058 0.000 1.264 241 F CB 0.175 39.115 39.000 -0.101 0.000 1.001 241 F HN 0.532 nan 8.300 nan 0.000 0.479 242 D N 0.685 121.187 120.400 0.170 0.000 2.117 242 D HA -0.170 4.470 4.640 0.001 0.000 0.197 242 D C 1.919 178.283 176.300 0.107 0.000 0.987 242 D CA 1.072 55.150 54.000 0.129 0.000 0.829 242 D CB -0.950 39.941 40.800 0.151 0.000 0.961 242 D HN 0.116 nan 8.370 nan 0.000 0.460 243 L N 0.542 121.836 121.223 0.118 0.000 2.046 243 L HA -0.083 4.257 4.340 0.001 0.000 0.208 243 L C 2.714 179.625 176.870 0.069 0.000 1.077 243 L CA 0.763 55.649 54.840 0.078 0.000 0.747 243 L CB -0.825 41.278 42.059 0.074 0.000 0.896 243 L HN 0.005 nan 8.230 nan 0.000 0.432 244 V N -0.308 119.661 119.914 0.091 0.000 2.295 244 V HA -0.221 3.899 4.120 0.001 0.000 0.246 244 V C 2.571 178.696 176.094 0.051 0.000 1.049 244 V CA 1.846 64.194 62.300 0.080 0.000 1.024 244 V CB -1.370 30.524 31.823 0.119 0.000 0.648 244 V HN 0.566 nan 8.190 nan 0.000 0.447 245 G N -0.616 108.216 108.800 0.053 0.000 2.446 245 G HA2 -0.299 3.662 3.960 0.001 0.000 0.217 245 G HA3 -0.299 3.662 3.960 0.001 0.000 0.217 245 G C 1.616 176.521 174.900 0.008 0.000 1.168 245 G CA 1.280 46.391 45.100 0.018 0.000 0.771 245 G HN 0.436 nan 8.290 nan 0.000 0.551 246 M N 0.346 119.958 119.600 0.020 0.000 2.117 246 M HA -0.075 4.406 4.480 0.001 0.000 0.262 246 M C 2.792 179.091 176.300 -0.003 0.000 1.065 246 M CA 1.761 57.068 55.300 0.011 0.000 1.114 246 M CB -0.719 31.891 32.600 0.018 0.000 1.361 246 M HN 0.141 nan 8.290 nan 0.000 0.408 247 T N 0.382 114.938 114.554 0.003 0.000 2.720 247 T HA -0.124 4.227 4.350 0.001 0.000 0.268 247 T C 1.812 176.499 174.700 -0.023 0.000 1.037 247 T CA 1.639 63.735 62.100 -0.008 0.000 1.144 247 T CB -0.787 68.085 68.868 0.007 0.000 0.864 247 T HN 0.662 nan 8.240 nan 0.000 0.444 248 G N 0.745 109.533 108.800 -0.021 0.000 2.432 248 G HA2 -0.138 3.823 3.960 0.001 0.000 0.219 248 G HA3 -0.138 3.823 3.960 0.001 0.000 0.219 248 G C 1.673 176.529 174.900 -0.073 0.000 1.135 248 G CA 0.662 45.739 45.100 -0.039 0.000 0.767 248 G HN 0.442 nan 8.290 nan 0.000 0.550 249 V N 0.986 120.853 119.914 -0.077 0.000 2.358 249 V HA -0.177 3.944 4.120 0.001 0.000 0.246 249 V C 2.879 178.872 176.094 -0.168 0.000 1.047 249 V CA 2.006 64.220 62.300 -0.144 0.000 1.035 249 V CB -0.376 31.386 31.823 -0.103 0.000 0.658 249 V HN 0.378 nan 8.190 nan 0.000 0.452 250 M N -0.699 118.847 119.600 -0.091 0.000 2.117 250 M HA -0.165 4.316 4.480 0.001 0.000 0.262 250 M C 2.131 178.380 176.300 -0.085 0.000 1.065 250 M CA 1.931 57.192 55.300 -0.066 0.000 1.114 250 M CB -0.467 32.119 32.600 -0.023 0.000 1.361 250 M HN 0.254 nan 8.290 nan 0.000 0.408 251 L N -0.767 120.406 121.223 -0.082 0.000 2.093 251 L HA -0.069 4.271 4.340 0.001 0.000 0.208 251 L C 2.683 179.477 176.870 -0.128 0.000 1.085 251 L CA 1.149 55.939 54.840 -0.084 0.000 0.755 251 L CB -1.189 40.835 42.059 -0.058 0.000 0.904 251 L HN 0.405 nan 8.230 nan 0.000 0.435 252 G N -0.317 108.390 108.800 -0.155 0.000 2.402 252 G HA2 -0.197 3.764 3.960 0.001 0.000 0.216 252 G HA3 -0.197 3.764 3.960 0.001 0.000 0.216 252 G C 1.792 176.539 174.900 -0.255 0.000 1.162 252 G CA 0.739 45.724 45.100 -0.192 0.000 0.777 252 G HN 0.433 nan 8.290 nan 0.000 0.539 253 A N 1.183 123.810 122.820 -0.321 0.000 1.902 253 A HA 0.277 4.597 4.320 0.001 0.000 0.217 253 A C 2.801 180.198 177.584 -0.313 0.000 1.181 253 A CA 2.225 54.085 52.037 -0.295 0.000 0.623 253 A CB -0.758 18.102 19.000 -0.233 0.000 0.818 253 A HN 0.743 nan 8.150 nan 0.000 0.443 254 A N -0.093 122.515 122.820 -0.353 0.000 1.877 254 A HA -0.149 4.172 4.320 0.001 0.000 0.216 254 A C 2.173 179.419 177.584 -0.564 0.000 1.186 254 A CA 2.121 53.756 52.037 -0.670 0.000 0.620 254 A CB -0.454 18.385 19.000 -0.268 0.000 0.822 254 A HN 0.466 nan 8.150 nan 0.000 0.443 255 R N -0.307 120.020 120.500 -0.289 0.000 2.105 255 R HA -0.114 4.226 4.340 0.001 0.000 0.239 255 R C 1.789 177.979 176.300 -0.183 0.000 1.135 255 R CA 2.087 58.074 56.100 -0.189 0.000 0.967 255 R CB -1.526 28.699 30.300 -0.125 0.000 0.861 255 R HN 0.458 nan 8.270 nan 0.000 0.442 256 c N 0.086 118.569 118.600 -0.195 0.000 2.522 256 c HA 0.309 4.880 4.570 0.001 0.000 0.271 256 c C 1.208 175.216 174.090 -0.137 0.000 1.425 256 c CA 0.720 56.976 56.329 -0.122 0.000 1.751 256 c CB -1.511 40.961 42.510 -0.064 0.000 1.775 256 c HN 0.787 nan 8.230 nan 0.000 0.557 257 G N 1.046 109.654 108.800 -0.320 0.000 2.273 257 G HA2 -0.243 3.717 3.960 0.001 0.000 0.280 257 G HA3 -0.243 3.717 3.960 0.001 0.000 0.280 257 G C -0.240 174.614 174.900 -0.077 0.000 1.047 257 G CA 0.352 45.266 45.100 -0.311 0.000 0.869 257 G HN 0.546 nan 8.290 nan 0.000 0.502 258 L N 0.333 121.491 121.223 -0.109 0.000 2.323 258 L HA 0.634 4.975 4.340 0.001 0.000 0.265 258 L C -1.849 175.161 176.870 0.232 0.000 1.012 258 L CA -2.710 52.209 54.840 0.131 0.000 0.820 258 L CB 2.557 44.744 42.059 0.215 0.000 1.334 258 L HN -0.067 nan 8.230 nan 0.000 0.427 259 P HA 0.172 nan 4.420 nan 0.000 0.275 259 P C -1.261 176.200 177.300 0.269 0.000 1.228 259 P CA -0.218 63.035 63.100 0.255 0.000 0.786 259 P CB 1.617 33.417 31.700 0.168 0.000 0.927 260 V N 3.803 123.855 119.914 0.230 0.000 2.525 260 V HA 0.295 4.416 4.120 0.001 0.000 0.299 260 V C 0.331 176.528 176.094 0.171 0.000 1.034 260 V CA -0.716 61.713 62.300 0.215 0.000 0.863 260 V CB 1.688 33.602 31.823 0.151 0.000 0.999 260 V HN 0.416 nan 8.190 nan 0.000 0.423 261 L N 5.123 126.449 121.223 0.172 0.000 2.290 261 L HA 0.395 4.736 4.340 0.001 0.000 0.284 261 L C -0.220 176.740 176.870 0.150 0.000 1.078 261 L CA -0.418 54.518 54.840 0.160 0.000 0.815 261 L CB 1.202 43.357 42.059 0.159 0.000 1.162 261 L HN 0.435 nan 8.230 nan 0.000 0.435 262 L N 3.112 124.421 121.223 0.144 0.000 2.475 262 L HA 0.176 4.516 4.340 0.001 0.000 0.253 262 L C 0.469 177.444 176.870 0.176 0.000 1.198 262 L CA 0.687 55.614 54.840 0.145 0.000 0.814 262 L CB 0.554 42.708 42.059 0.158 0.000 1.134 262 L HN 0.614 nan 8.230 nan 0.000 0.478 263 D N -1.091 119.399 120.400 0.149 0.000 3.435 263 D HA 0.370 5.010 4.640 0.001 0.000 0.209 263 D C 0.330 176.700 176.300 0.117 0.000 1.157 263 D CA 0.487 54.606 54.000 0.198 0.000 1.322 263 D CB 0.211 41.091 40.800 0.132 0.000 0.924 263 D HN 0.496 nan 8.370 nan 0.000 0.180 264 G N -1.008 107.767 108.800 -0.040 0.000 2.782 264 G HA2 0.197 4.157 3.960 0.001 0.000 0.201 264 G HA3 0.197 4.157 3.960 0.001 0.000 0.201 264 G C 0.551 174.818 174.900 -1.055 0.000 1.374 264 G CA -0.274 44.573 45.100 -0.422 0.000 1.039 264 G HN 0.374 nan 8.290 nan 0.000 0.576 265 F N -0.147 119.272 119.950 -0.886 0.000 2.120 265 F HA -0.154 4.374 4.527 0.001 0.000 0.300 265 F C 2.485 178.042 175.800 -0.405 0.000 1.095 265 F CA 1.207 58.782 58.000 -0.708 0.000 1.249 265 F CB 0.153 39.004 39.000 -0.248 0.000 0.995 265 F HN 0.001 nan 8.300 nan 0.000 0.480 266 L N 0.183 121.251 121.223 -0.257 0.000 2.046 266 L HA -0.215 4.126 4.340 0.001 0.000 0.208 266 L C 2.802 179.538 176.870 -0.223 0.000 1.077 266 L CA 2.123 56.832 54.840 -0.218 0.000 0.747 266 L CB -2.206 39.815 42.059 -0.063 0.000 0.896 266 L HN 0.369 nan 8.230 nan 0.000 0.432 267 S N -1.310 114.260 115.700 -0.215 0.000 2.402 267 S HA -0.184 4.287 4.470 0.001 0.000 0.229 267 S C 2.101 176.676 174.600 -0.041 0.000 1.021 267 S CA 0.637 58.776 58.200 -0.100 0.000 0.974 267 S CB -0.798 62.380 63.200 -0.037 0.000 0.800 267 S HN 0.492 nan 8.310 nan 0.000 0.484 268 Y N 2.766 122.960 120.300 -0.175 0.000 2.181 268 Y HA -0.165 4.386 4.550 0.001 0.000 0.288 268 Y C 3.357 179.116 175.900 -0.235 0.000 1.146 268 Y CA 0.785 58.760 58.100 -0.209 0.000 1.164 268 Y CB -0.492 37.822 38.460 -0.243 0.000 0.982 268 Y HN 0.546 nan 8.280 nan 0.000 0.515 269 S N 0.467 116.057 115.700 -0.183 0.000 2.383 269 S HA -0.193 4.277 4.470 0.001 0.000 0.227 269 S C 2.134 176.704 174.600 -0.051 0.000 1.026 269 S CA 0.750 58.865 58.200 -0.141 0.000 0.981 269 S CB -0.671 62.392 63.200 -0.228 0.000 0.818 269 S HN 0.376 nan 8.310 nan 0.000 0.472 270 A N 2.023 124.809 122.820 -0.055 0.000 1.930 270 A HA 0.354 4.675 4.320 0.001 0.000 0.217 270 A C 2.519 180.071 177.584 -0.054 0.000 1.175 270 A CA 1.633 53.654 52.037 -0.026 0.000 0.627 270 A CB -1.400 17.591 19.000 -0.015 0.000 0.815 270 A HN 0.879 nan 8.150 nan 0.000 0.443 271 A N -0.338 122.451 122.820 -0.053 0.000 1.969 271 A HA 0.038 4.359 4.320 0.001 0.000 0.218 271 A C 2.133 179.624 177.584 -0.156 0.000 1.169 271 A CA 1.302 53.298 52.037 -0.068 0.000 0.635 271 A CB -0.519 18.466 19.000 -0.025 0.000 0.810 271 A HN 0.464 nan 8.150 nan 0.000 0.445 272 L N -0.791 120.298 121.223 -0.223 0.000 2.046 272 L HA -0.199 4.142 4.340 0.001 0.000 0.208 272 L C 3.122 179.536 176.870 -0.759 0.000 1.077 272 L CA 1.098 55.667 54.840 -0.452 0.000 0.747 272 L CB -0.558 41.224 42.059 -0.461 0.000 0.896 272 L HN 0.438 nan 8.230 nan 0.000 0.432 273 A N 0.044 122.508 122.820 -0.593 0.000 1.877 273 A HA -0.194 4.126 4.320 0.001 0.000 0.216 273 A C 2.545 180.002 177.584 -0.211 0.000 1.186 273 A CA 1.813 53.621 52.037 -0.382 0.000 0.620 273 A CB -0.824 18.198 19.000 0.038 0.000 0.822 273 A HN 0.400 nan 8.150 nan 0.000 0.443 274 A N -0.921 121.814 122.820 -0.142 0.000 1.883 274 A HA -0.229 4.092 4.320 0.001 0.000 0.217 274 A C 2.294 179.822 177.584 -0.092 0.000 1.186 274 A CA 1.854 53.841 52.037 -0.084 0.000 0.624 274 A CB -1.372 17.594 19.000 -0.056 0.000 0.822 274 A HN 0.631 nan 8.150 nan 0.000 0.444 275 C N -1.358 117.863 119.300 -0.131 0.000 2.432 275 C HA -0.020 4.440 4.460 0.001 0.000 0.280 275 C C 2.785 177.709 174.990 -0.110 0.000 1.353 275 C CA 1.282 60.237 59.018 -0.106 0.000 1.766 275 C CB -0.998 26.673 27.740 -0.115 0.000 1.924 275 C HN 0.767 nan 8.230 nan 0.000 0.509 276 Q N 1.037 120.733 119.800 -0.173 0.000 2.096 276 Q HA 0.036 4.377 4.340 0.001 0.000 0.197 276 Q C 1.883 177.862 176.000 -0.035 0.000 0.964 276 Q CA 1.604 57.339 55.803 -0.113 0.000 0.838 276 Q CB -0.319 28.319 28.738 -0.168 0.000 0.906 276 Q HN 0.651 nan 8.270 nan 0.000 0.444 277 I N -0.212 120.337 120.570 -0.034 0.000 2.252 277 I HA -0.055 4.116 4.170 0.001 0.000 0.245 277 I C 0.374 176.488 176.117 -0.006 0.000 1.102 277 I CA 0.852 62.150 61.300 -0.003 0.000 1.385 277 I CB 0.017 38.017 38.000 -0.000 0.000 1.064 277 I HN 0.163 nan 8.210 nan 0.000 0.414 278 A N -0.076 122.735 122.820 -0.015 0.000 2.611 278 A HA 0.475 4.795 4.320 0.001 0.000 0.282 278 A C -2.183 175.399 177.584 -0.003 0.000 1.114 278 A CA -0.887 51.148 52.037 -0.004 0.000 0.800 278 A CB 0.485 19.485 19.000 0.001 0.000 1.325 278 A HN -0.108 nan 8.150 nan 0.000 0.411 279 P HA -0.150 nan 4.420 nan 0.000 0.219 279 P C 1.647 178.955 177.300 0.013 0.000 1.146 279 P CA 1.862 64.958 63.100 -0.006 0.000 0.808 279 P CB 0.320 32.016 31.700 -0.007 0.000 0.779 280 A N -0.784 122.055 122.820 0.033 0.000 2.178 280 A HA -0.115 4.205 4.320 0.001 0.000 0.218 280 A C 2.093 179.761 177.584 0.140 0.000 1.157 280 A CA 1.224 53.303 52.037 0.070 0.000 0.689 280 A CB -1.470 17.577 19.000 0.078 0.000 0.787 280 A HN 0.077 nan 8.150 nan 0.000 0.465 281 V N -0.495 119.484 119.914 0.108 0.000 2.591 281 V HA -0.160 3.961 4.120 0.001 0.000 0.249 281 V C 2.510 178.697 176.094 0.155 0.000 1.053 281 V CA 1.837 64.237 62.300 0.167 0.000 1.068 281 V CB -0.716 31.147 31.823 0.067 0.000 0.689 281 V HN 0.623 nan 8.190 nan 0.000 0.462 282 R N 1.478 122.007 120.500 0.048 0.000 2.113 282 R HA -0.177 4.163 4.340 0.001 0.000 0.244 282 R C -0.270 176.004 176.300 -0.044 0.000 1.142 282 R CA 2.303 58.401 56.100 -0.004 0.000 0.953 282 R CB -1.864 28.416 30.300 -0.033 0.000 0.860 282 R HN 0.382 nan 8.270 nan 0.000 0.438 283 P HA -0.118 nan 4.420 nan 0.000 0.221 283 P C 0.280 177.343 177.300 -0.394 0.000 1.145 283 P CA 1.234 64.152 63.100 -0.302 0.000 0.795 283 P CB -0.073 31.355 31.700 -0.454 0.000 0.775 284 Y N -1.675 118.630 120.300 0.009 0.000 2.500 284 Y HA 0.150 4.701 4.550 0.001 0.000 0.270 284 Y C 1.190 177.111 175.900 0.034 0.000 1.134 284 Y CA -0.204 57.910 58.100 0.024 0.000 1.293 284 Y CB -0.486 37.988 38.460 0.023 0.000 1.063 284 Y HN -0.150 nan 8.280 nan 0.000 0.534 285 L N 1.772 123.064 121.223 0.115 0.000 2.349 285 L HA 0.306 4.647 4.340 0.001 0.000 0.275 285 L C -0.467 176.444 176.870 0.067 0.000 1.115 285 L CA -0.051 54.841 54.840 0.087 0.000 0.820 285 L CB 0.836 42.921 42.059 0.043 0.000 1.135 285 L HN 0.005 nan 8.230 nan 0.000 0.445 286 I N 4.794 125.421 120.570 0.095 0.000 2.466 286 I HA 0.353 4.523 4.170 0.001 0.000 0.289 286 I C -2.213 173.965 176.117 0.102 0.000 1.026 286 I CA -2.009 59.360 61.300 0.116 0.000 1.078 286 I CB 2.493 40.599 38.000 0.177 0.000 1.249 286 I HN 0.380 nan 8.210 nan 0.000 0.429 287 P HA 0.178 nan 4.420 nan 0.000 0.277 287 P C -0.172 177.186 177.300 0.097 0.000 1.240 287 P CA -0.190 62.892 63.100 -0.030 0.000 0.798 287 P CB 1.872 33.434 31.700 -0.230 0.000 0.979 288 S N 0.983 116.784 115.700 0.168 0.000 3.036 288 S HA 0.143 4.614 4.470 0.001 0.000 0.194 288 S C 0.854 175.642 174.600 0.314 0.000 0.797 288 S CA -0.055 58.322 58.200 0.296 0.000 0.822 288 S CB -0.685 62.708 63.200 0.321 0.000 0.810 288 S HN 0.757 nan 8.310 nan 0.000 0.629 289 H N -0.159 119.005 119.070 0.157 0.000 2.812 289 H HA 0.630 5.186 4.556 0.001 0.000 0.355 289 H C -1.887 173.534 175.328 0.155 0.000 1.207 289 H CA -1.409 54.734 56.048 0.159 0.000 1.217 289 H CB 0.737 30.594 29.762 0.159 0.000 1.874 289 H HN 0.364 nan 8.280 nan 0.000 0.581 290 F N 1.843 121.696 119.950 -0.162 0.000 2.313 290 F HA 0.248 4.775 4.527 0.001 0.000 0.369 290 F C 0.688 176.407 175.800 -0.135 0.000 1.109 290 F CA -0.386 57.477 58.000 -0.227 0.000 1.132 290 F CB 0.749 39.481 39.000 -0.447 0.000 1.291 290 F HN 0.603 nan 8.300 nan 0.000 0.496 291 S N 3.846 119.581 115.700 0.060 0.000 2.558 291 S HA 0.307 4.777 4.470 0.001 0.000 0.288 291 S C 1.234 175.991 174.600 0.262 0.000 1.318 291 S CA 0.102 58.377 58.200 0.126 0.000 1.056 291 S CB 0.824 64.027 63.200 0.006 0.000 0.853 291 S HN 0.831 nan 8.310 nan 0.000 0.505 292 A N 3.182 126.106 122.820 0.174 0.000 2.235 292 A HA 0.187 4.508 4.320 0.001 0.000 0.208 292 A C 0.732 178.335 177.584 0.033 0.000 1.172 292 A CA 0.211 52.311 52.037 0.105 0.000 0.786 292 A CB -0.417 18.628 19.000 0.074 0.000 0.804 292 A HN 0.863 nan 8.150 nan 0.000 0.479 293 E N 0.466 120.657 120.200 -0.016 0.000 2.384 293 E HA 0.113 4.464 4.350 0.001 0.000 0.266 293 E C 1.145 177.626 176.600 -0.199 0.000 1.012 293 E CA 0.099 56.374 56.400 -0.208 0.000 0.901 293 E CB 0.645 30.063 29.700 -0.470 0.000 0.967 293 E HN 0.308 nan 8.360 nan 0.000 0.435 294 K N 2.791 123.058 120.400 -0.222 0.000 2.059 294 K HA -0.173 4.148 4.320 0.001 0.000 0.212 294 K C 1.404 177.947 176.600 -0.095 0.000 1.050 294 K CA 1.745 57.956 56.287 -0.128 0.000 0.927 294 K CB -0.376 32.053 32.500 -0.119 0.000 0.714 294 K HN 0.654 nan 8.250 nan 0.000 0.447 295 G N -0.622 108.031 108.800 -0.245 0.000 3.026 295 G HA2 0.037 3.998 3.960 0.001 0.000 0.208 295 G HA3 0.037 3.998 3.960 0.001 0.000 0.208 295 G C 1.246 176.323 174.900 0.295 0.000 1.169 295 G CA 0.494 45.611 45.100 0.029 0.000 0.788 295 G HN 0.405 nan 8.290 nan 0.000 0.533 296 A N 1.169 124.131 122.820 0.237 0.000 1.883 296 A HA -0.012 4.308 4.320 0.001 0.000 0.217 296 A C 2.730 180.401 177.584 0.144 0.000 1.186 296 A CA 2.664 54.938 52.037 0.396 0.000 0.624 296 A CB -0.806 18.426 19.000 0.387 0.000 0.822 296 A HN 0.530 nan 8.150 nan 0.000 0.444 297 R N -0.083 120.570 120.500 0.254 0.000 2.096 297 R HA -0.098 4.243 4.340 0.001 0.000 0.240 297 R C 2.107 178.478 176.300 0.119 0.000 1.139 297 R CA 1.948 58.193 56.100 0.243 0.000 0.952 297 R CB -1.514 28.962 30.300 0.294 0.000 0.854 297 R HN 0.668 nan 8.270 nan 0.000 0.436 298 I N 0.434 121.097 120.570 0.154 0.000 2.202 298 I HA -0.184 3.986 4.170 0.001 0.000 0.242 298 I C 3.125 179.355 176.117 0.189 0.000 1.091 298 I CA 1.258 62.667 61.300 0.183 0.000 1.368 298 I CB -0.408 37.691 38.000 0.165 0.000 1.058 298 I HN 0.488 nan 8.210 nan 0.000 0.410 299 A N 0.968 123.871 122.820 0.139 0.000 1.877 299 A HA -0.172 4.148 4.320 0.001 0.000 0.216 299 A C 2.294 179.824 177.584 -0.091 0.000 1.186 299 A CA 1.494 53.567 52.037 0.061 0.000 0.620 299 A CB -0.907 18.182 19.000 0.149 0.000 0.822 299 A HN 0.383 nan 8.150 nan 0.000 0.443 300 L N -0.875 120.184 121.223 -0.275 0.000 2.141 300 L HA -0.171 4.169 4.340 0.001 0.000 0.209 300 L C 3.052 179.803 176.870 -0.199 0.000 1.094 300 L CA 0.897 55.486 54.840 -0.418 0.000 0.763 300 L CB -0.471 41.199 42.059 -0.649 0.000 0.908 300 L HN 0.449 nan 8.230 nan 0.000 0.437 301 A N -1.005 121.767 122.820 -0.080 0.000 1.933 301 A HA -0.214 4.106 4.320 0.001 0.000 0.218 301 A C 2.081 179.599 177.584 -0.111 0.000 1.175 301 A CA 1.294 53.290 52.037 -0.068 0.000 0.628 301 A CB -0.723 18.263 19.000 -0.024 0.000 0.814 301 A HN 0.448 nan 8.150 nan 0.000 0.444 302 H N -1.826 117.202 119.070 -0.071 0.000 2.502 302 H HA 0.046 4.603 4.556 0.001 0.000 0.283 302 H C 1.115 176.389 175.328 -0.090 0.000 1.015 302 H CA 0.883 56.896 56.048 -0.059 0.000 1.298 302 H CB 0.235 29.979 29.762 -0.031 0.000 1.411 302 H HN 0.314 nan 8.280 nan 0.000 0.556 303 L N 0.398 121.601 121.223 -0.033 0.000 2.567 303 L HA 0.066 4.407 4.340 0.001 0.000 0.225 303 L C 0.712 177.517 176.870 -0.108 0.000 1.119 303 L CA 0.582 55.367 54.840 -0.092 0.000 0.871 303 L CB -0.132 41.836 42.059 -0.151 0.000 1.036 303 L HN -0.015 nan 8.230 nan 0.000 0.459 304 S N 0.237 115.870 115.700 -0.111 0.000 3.631 304 S HA -0.220 4.250 4.470 0.001 0.000 0.366 304 S C 0.315 174.843 174.600 -0.120 0.000 0.993 304 S CA 0.713 58.849 58.200 -0.106 0.000 1.167 304 S CB -1.449 61.700 63.200 -0.085 0.000 0.909 304 S HN 0.405 nan 8.310 nan 0.000 0.478 305 M N 0.652 120.153 119.600 -0.166 0.000 2.535 305 M HA 0.590 5.071 4.480 0.001 0.000 0.314 305 M C 0.005 176.177 176.300 -0.214 0.000 1.153 305 M CA -0.165 55.016 55.300 -0.198 0.000 0.924 305 M CB 2.180 34.627 32.600 -0.254 0.000 1.710 305 M HN 0.290 nan 8.290 nan 0.000 0.451 306 E N 2.538 122.619 120.200 -0.199 0.000 2.235 306 E HA 0.603 4.954 4.350 0.001 0.000 0.252 306 E C -3.000 173.460 176.600 -0.234 0.000 0.886 306 E CA -1.937 54.380 56.400 -0.138 0.000 0.767 306 E CB 0.784 30.456 29.700 -0.046 0.000 1.205 306 E HN 0.363 nan 8.360 nan 0.000 0.421 307 P HA 0.139 nan 4.420 nan 0.000 0.268 307 P C -0.028 177.251 177.300 -0.036 0.000 1.208 307 P CA -0.060 62.929 63.100 -0.186 0.000 0.777 307 P CB 0.485 32.130 31.700 -0.093 0.000 0.875 308 Y N 0.264 120.680 120.300 0.194 0.000 2.365 308 Y HA 0.123 4.673 4.550 0.001 0.000 0.293 308 Y C 1.009 177.077 175.900 0.281 0.000 1.119 308 Y CA 0.737 58.957 58.100 0.200 0.000 1.203 308 Y CB -0.351 38.191 38.460 0.137 0.000 1.026 308 Y HN 0.113 nan 8.280 nan 0.000 0.549 309 L N 0.443 121.942 121.223 0.460 0.000 2.307 309 L HA 0.367 4.708 4.340 0.001 0.000 0.284 309 L C -1.078 176.089 176.870 0.495 0.000 1.023 309 L CA -0.649 54.453 54.840 0.436 0.000 0.810 309 L CB 1.079 43.333 42.059 0.326 0.000 1.231 309 L HN 0.020 nan 8.230 nan 0.000 0.423 310 H N 4.910 124.097 119.070 0.195 0.000 2.697 310 H HA 0.367 4.924 4.556 0.001 0.000 0.270 310 H C 0.073 175.483 175.328 0.137 0.000 1.188 310 H CA -0.525 55.623 56.048 0.167 0.000 1.322 310 H CB 0.978 30.787 29.762 0.077 0.000 1.405 310 H HN 0.454 nan 8.280 nan 0.000 0.502 311 M N 0.821 120.565 119.600 0.240 0.000 2.347 311 M HA 0.305 4.785 4.480 0.001 0.000 0.302 311 M C 1.058 177.440 176.300 0.138 0.000 1.051 311 M CA -0.004 55.393 55.300 0.163 0.000 0.988 311 M CB -0.224 32.450 32.600 0.123 0.000 1.475 311 M HN 0.642 nan 8.290 nan 0.000 0.530 312 A N 1.262 124.174 122.820 0.154 0.000 2.771 312 A HA -0.225 4.095 4.320 0.001 0.000 0.294 312 A C 0.335 177.998 177.584 0.132 0.000 1.500 312 A CA 0.853 52.962 52.037 0.122 0.000 0.829 312 A CB -2.141 16.902 19.000 0.072 0.000 0.998 312 A HN 0.568 nan 8.150 nan 0.000 0.526 313 M N -0.837 118.879 119.600 0.194 0.000 2.274 313 M HA 0.483 4.963 4.480 0.001 0.000 0.344 313 M C 1.317 177.737 176.300 0.200 0.000 1.161 313 M CA 0.428 55.812 55.300 0.140 0.000 1.126 313 M CB 0.871 33.469 32.600 -0.005 0.000 1.522 313 M HN 0.500 nan 8.290 nan 0.000 0.461 314 R N 1.687 122.260 120.500 0.121 0.000 2.521 314 R HA 0.158 4.499 4.340 0.001 0.000 0.436 314 R C -0.070 176.273 176.300 0.072 0.000 0.917 314 R CA -0.264 55.901 56.100 0.109 0.000 1.080 314 R CB -0.367 29.974 30.300 0.068 0.000 1.530 314 R HN 0.619 nan 8.270 nan 0.000 0.596 315 L N 0.695 121.955 121.223 0.061 0.000 2.127 315 L HA 0.383 4.724 4.340 0.001 0.000 0.203 315 L C 0.978 177.877 176.870 0.048 0.000 1.080 315 L CA 2.431 57.296 54.840 0.042 0.000 0.768 315 L CB -0.121 41.951 42.059 0.023 0.000 0.924 315 L HN 0.586 nan 8.230 nan 0.000 0.444 316 G N -0.817 108.018 108.800 0.057 0.000 2.484 316 G HA2 -0.266 3.695 3.960 0.001 0.000 0.225 316 G HA3 -0.266 3.695 3.960 0.001 0.000 0.225 316 G C 0.322 175.251 174.900 0.047 0.000 1.250 316 G CA 0.049 45.183 45.100 0.058 0.000 0.926 316 G HN 0.435 nan 8.290 nan 0.000 0.581 317 E N -1.607 118.623 120.200 0.049 0.000 3.912 317 E HA -0.262 4.089 4.350 0.001 0.000 0.335 317 E C 1.616 178.249 176.600 0.054 0.000 0.654 317 E CA 2.139 58.568 56.400 0.048 0.000 1.177 317 E CB -1.531 28.192 29.700 0.039 0.000 1.650 317 E HN 2.768 nan 8.360 nan 0.000 0.430 318 G N -0.235 108.600 108.800 0.059 0.000 2.144 318 G HA2 -0.344 3.617 3.960 0.001 0.000 0.218 318 G HA3 -0.344 3.617 3.960 0.001 0.000 0.218 318 G C 0.828 175.760 174.900 0.053 0.000 0.988 318 G CA 1.107 46.249 45.100 0.071 0.000 0.659 318 G HN 0.744 nan 8.290 nan 0.000 0.522 319 S N -0.479 115.235 115.700 0.024 0.000 2.382 319 S HA 0.069 4.540 4.470 0.001 0.000 0.228 319 S C 2.468 177.038 174.600 -0.050 0.000 1.027 319 S CA 1.798 59.992 58.200 -0.010 0.000 0.991 319 S CB -0.625 62.558 63.200 -0.027 0.000 0.823 319 S HN 1.526 nan 8.310 nan 0.000 0.469 320 G N 1.437 110.173 108.800 -0.107 0.000 2.403 320 G HA2 0.155 4.116 3.960 0.001 0.000 0.216 320 G HA3 0.155 4.116 3.960 0.001 0.000 0.216 320 G C 1.656 176.596 174.900 0.066 0.000 1.154 320 G CA 0.682 45.674 45.100 -0.180 0.000 0.784 320 G HN 0.746 nan 8.290 nan 0.000 0.538 321 A N 1.367 124.256 122.820 0.115 0.000 1.883 321 A HA 0.202 4.522 4.320 0.001 0.000 0.217 321 A C 2.825 180.468 177.584 0.099 0.000 1.186 321 A CA 2.398 54.515 52.037 0.133 0.000 0.624 321 A CB -0.877 18.201 19.000 0.130 0.000 0.822 321 A HN 0.782 nan 8.150 nan 0.000 0.444 322 A N -0.739 122.123 122.820 0.070 0.000 1.902 322 A HA -0.046 4.275 4.320 0.001 0.000 0.217 322 A C 2.119 179.732 177.584 0.047 0.000 1.181 322 A CA 1.711 53.781 52.037 0.055 0.000 0.623 322 A CB -0.606 18.420 19.000 0.042 0.000 0.818 322 A HN 0.675 nan 8.150 nan 0.000 0.443 323 L N -0.593 120.654 121.223 0.039 0.000 2.191 323 L HA -0.011 4.329 4.340 0.001 0.000 0.212 323 L C 2.394 179.302 176.870 0.064 0.000 1.103 323 L CA 1.914 56.777 54.840 0.038 0.000 0.769 323 L CB -0.361 41.707 42.059 0.014 0.000 0.908 323 L HN 0.321 nan 8.230 nan 0.000 0.438 324 A N -1.638 121.238 122.820 0.093 0.000 2.218 324 A HA 0.042 4.362 4.320 0.001 0.000 0.209 324 A C 2.103 179.732 177.584 0.075 0.000 1.168 324 A CA 0.496 52.601 52.037 0.113 0.000 0.804 324 A CB -0.457 18.659 19.000 0.194 0.000 0.834 324 A HN 0.453 nan 8.150 nan 0.000 0.482 325 M N -0.155 119.482 119.600 0.062 0.000 2.159 325 M HA -0.101 4.380 4.480 0.001 0.000 0.263 325 M C -0.733 175.580 176.300 0.022 0.000 1.063 325 M CA 1.708 57.034 55.300 0.042 0.000 1.110 325 M CB -1.225 31.397 32.600 0.036 0.000 1.374 325 M HN 0.142 nan 8.290 nan 0.000 0.411 326 P HA -0.104 nan 4.420 nan 0.000 0.220 326 P C 1.293 178.590 177.300 -0.005 0.000 1.148 326 P CA 1.207 64.313 63.100 0.010 0.000 0.803 326 P CB -0.150 31.559 31.700 0.015 0.000 0.782 327 I N -1.425 119.135 120.570 -0.017 0.000 2.252 327 I HA -0.189 3.981 4.170 0.001 0.000 0.245 327 I C 2.080 178.148 176.117 -0.081 0.000 1.102 327 I CA 1.271 62.528 61.300 -0.072 0.000 1.385 327 I CB -0.721 37.198 38.000 -0.135 0.000 1.064 327 I HN -0.167 nan 8.210 nan 0.000 0.414 328 V N 0.740 120.626 119.914 -0.046 0.000 2.407 328 V HA -0.252 3.869 4.120 0.001 0.000 0.248 328 V C 2.305 178.393 176.094 -0.011 0.000 1.055 328 V CA 1.791 64.073 62.300 -0.029 0.000 1.049 328 V CB -0.666 31.160 31.823 0.006 0.000 0.662 328 V HN 0.431 nan 8.190 nan 0.000 0.455 329 E N 0.219 120.418 120.200 -0.001 0.000 2.150 329 E HA -0.158 4.192 4.350 0.001 0.000 0.193 329 E C 2.312 178.926 176.600 0.024 0.000 0.985 329 E CA 1.157 57.566 56.400 0.014 0.000 0.814 329 E CB -0.271 29.436 29.700 0.012 0.000 0.752 329 E HN 0.617 nan 8.360 nan 0.000 0.466 330 A N 1.364 124.188 122.820 0.006 0.000 1.930 330 A HA -0.064 4.256 4.320 0.001 0.000 0.217 330 A C 2.362 179.960 177.584 0.024 0.000 1.175 330 A CA 1.469 53.513 52.037 0.012 0.000 0.627 330 A CB -0.452 18.542 19.000 -0.010 0.000 0.815 330 A HN 0.286 nan 8.150 nan 0.000 0.443 331 A N -1.109 121.714 122.820 0.006 0.000 1.969 331 A HA -0.125 4.195 4.320 0.001 0.000 0.218 331 A C 2.233 179.861 177.584 0.074 0.000 1.169 331 A CA 1.606 53.656 52.037 0.022 0.000 0.635 331 A CB -1.089 17.901 19.000 -0.016 0.000 0.810 331 A HN 0.594 nan 8.150 nan 0.000 0.445 332 C N -1.196 118.153 119.300 0.081 0.000 2.466 332 C HA 0.164 4.624 4.460 0.001 0.000 0.278 332 C C 3.289 178.439 174.990 0.268 0.000 1.288 332 C CA 0.550 59.667 59.018 0.165 0.000 1.722 332 C CB -1.203 26.623 27.740 0.144 0.000 2.017 332 C HN 0.708 nan 8.230 nan 0.000 0.488 333 A N 0.518 123.440 122.820 0.170 0.000 1.902 333 A HA -0.224 4.097 4.320 0.001 0.000 0.217 333 A C 2.222 179.894 177.584 0.146 0.000 1.181 333 A CA 1.979 54.108 52.037 0.154 0.000 0.623 333 A CB -0.746 18.306 19.000 0.087 0.000 0.818 333 A HN 0.634 nan 8.150 nan 0.000 0.443 334 M N -1.633 118.037 119.600 0.116 0.000 2.065 334 M HA -0.168 4.312 4.480 0.001 0.000 0.259 334 M C 2.124 178.488 176.300 0.106 0.000 1.069 334 M CA 2.442 57.794 55.300 0.088 0.000 1.110 334 M CB -0.385 32.257 32.600 0.071 0.000 1.328 334 M HN 0.418 nan 8.290 nan 0.000 0.405 335 F N 0.606 120.543 119.950 -0.023 0.000 2.126 335 F HA -0.298 4.230 4.527 0.001 0.000 0.299 335 F C 2.272 178.017 175.800 -0.092 0.000 1.096 335 F CA 2.078 60.026 58.000 -0.086 0.000 1.255 335 F CB -0.330 38.513 39.000 -0.261 0.000 0.997 335 F HN 0.336 nan 8.300 nan 0.000 0.479 336 H N -1.194 118.046 119.070 0.284 0.000 2.520 336 H HA 0.157 4.713 4.556 0.001 0.000 0.279 336 H C 1.216 176.593 175.328 0.081 0.000 0.990 336 H CA 1.260 57.410 56.048 0.170 0.000 1.288 336 H CB -0.281 29.593 29.762 0.186 0.000 1.446 336 H HN 0.459 nan 8.280 nan 0.000 0.538 337 N N -0.157 118.647 118.700 0.173 0.000 2.282 337 N HA 0.105 4.846 4.740 0.001 0.000 0.185 337 N C 0.206 175.743 175.510 0.045 0.000 1.099 337 N CA -0.174 52.934 53.050 0.098 0.000 0.878 337 N CB 0.880 39.419 38.487 0.086 0.000 0.993 337 N HN 0.030 nan 8.380 nan 0.000 0.481 338 M N 1.249 120.861 119.600 0.020 0.000 2.242 338 M HA 0.169 4.650 4.480 0.001 0.000 0.344 338 M C 1.035 177.309 176.300 -0.043 0.000 1.140 338 M CA -0.286 55.002 55.300 -0.020 0.000 1.160 338 M CB 0.824 33.397 32.600 -0.046 0.000 1.491 338 M HN 0.068 nan 8.290 nan 0.000 0.459 339 G N 1.765 110.539 108.800 -0.042 0.000 2.621 339 G HA2 0.301 4.262 3.960 0.001 0.000 0.271 339 G HA3 0.301 4.262 3.960 0.001 0.000 0.271 339 G C -0.791 174.057 174.900 -0.087 0.000 1.236 339 G CA -0.555 44.516 45.100 -0.049 0.000 0.958 339 G HN 0.747 nan 8.290 nan 0.000 0.512 340 E N -0.462 119.689 120.200 -0.081 0.000 2.195 340 E HA 0.289 4.640 4.350 0.001 0.000 0.271 340 E C 1.032 177.587 176.600 -0.074 0.000 0.923 340 E CA -0.706 55.631 56.400 -0.105 0.000 0.790 340 E CB 2.511 32.145 29.700 -0.110 0.000 1.155 340 E HN 0.288 nan 8.360 nan 0.000 0.402 341 L N 1.528 122.704 121.223 -0.078 0.000 1.990 341 L HA -0.292 4.049 4.340 0.001 0.000 0.213 341 L C 2.404 179.248 176.870 -0.044 0.000 1.072 341 L CA 1.895 56.702 54.840 -0.056 0.000 0.755 341 L CB -0.519 41.506 42.059 -0.056 0.000 0.889 341 L HN 0.726 nan 8.230 nan 0.000 0.432 342 A N -0.070 122.723 122.820 -0.046 0.000 1.917 342 A HA -0.258 4.063 4.320 0.001 0.000 0.219 342 A C 2.470 180.038 177.584 -0.027 0.000 1.182 342 A CA 2.010 54.027 52.037 -0.033 0.000 0.633 342 A CB -0.840 18.141 19.000 -0.032 0.000 0.819 342 A HN 0.455 nan 8.150 nan 0.000 0.448 343 A N -1.246 121.556 122.820 -0.030 0.000 2.070 343 A HA 0.038 4.359 4.320 0.001 0.000 0.220 343 A C 2.090 179.662 177.584 -0.020 0.000 1.159 343 A CA 1.745 53.768 52.037 -0.022 0.000 0.656 343 A CB -0.409 18.577 19.000 -0.023 0.000 0.800 343 A HN 0.410 nan 8.150 nan 0.000 0.453 344 S N -0.658 115.029 115.700 -0.023 0.000 2.557 344 S HA 0.129 4.600 4.470 0.001 0.000 0.223 344 S C 0.285 174.875 174.600 -0.017 0.000 0.969 344 S CA -0.023 58.166 58.200 -0.019 0.000 0.927 344 S CB -0.469 62.718 63.200 -0.021 0.000 0.806 344 S HN 0.762 nan 8.310 nan 0.000 0.489 345 N N 0.901 119.590 118.700 -0.018 0.000 2.735 345 N HA -0.151 4.589 4.740 0.001 0.000 0.248 345 N C -0.906 174.594 175.510 -0.016 0.000 1.083 345 N CA 0.248 53.288 53.050 -0.015 0.000 0.703 345 N CB -1.096 37.384 38.487 -0.012 0.000 1.005 345 N HN 0.418 nan 8.380 nan 0.000 0.550 346 I N 1.048 121.606 120.570 -0.020 0.000 2.336 346 I HA 0.337 4.508 4.170 0.001 0.000 0.292 346 I C 0.201 176.306 176.117 -0.021 0.000 0.991 346 I CA -0.814 60.474 61.300 -0.019 0.000 1.227 346 I CB 1.506 39.493 38.000 -0.022 0.000 1.366 346 I HN -0.209 nan 8.210 nan 0.000 0.466 347 V N 7.701 127.605 119.914 -0.017 0.000 2.448 347 V HA 0.466 4.587 4.120 0.001 0.000 0.295 347 V C -0.151 175.934 176.094 -0.015 0.000 1.025 347 V CA -0.530 61.760 62.300 -0.017 0.000 0.859 347 V CB 1.844 33.659 31.823 -0.013 0.000 0.988 347 V HN 0.479 nan 8.190 nan 0.000 0.431 348 L N 6.432 127.645 121.223 -0.017 0.000 2.341 348 L HA 0.604 4.944 4.340 0.001 0.000 0.278 348 L C -1.308 175.554 176.870 -0.013 0.000 1.005 348 L CA -1.451 53.380 54.840 -0.015 0.000 0.818 348 L CB 1.771 43.820 42.059 -0.017 0.000 1.259 348 L HN 0.570 nan 8.230 nan 0.000 0.418 349 P HA 0.000 nan 4.420 nan 0.000 0.216 349 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 349 P CB 0.000 31.696 31.700 -0.007 0.000 0.726