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 1l4h_1_A DATA FIRST_RESID 4 DATA SEQUENCE LHALLRDIPA PDAEAMARTQ QHIDGLLKPP GSLGRLETLA VQLAGMPGLN DATA SEQUENCE GTPQVGEKAV LVMCADHGVW DEGVAVSPKI VTAIQAANMT RGTTGVCVLA DATA SEQUENCE AQAGAKVHVI DVGIDAEPIP GVVNMRVARG CGNIAVGPAM SRLQAEALLL DATA SEQUENCE EVSRYTcDLA QRGVTLFGVG ELGMANTTPA AAMVSVFTGS DAKEVVGIGA DATA SEQUENCE NLPPSRIDNK VDVVRRAIAI NQPNPRDGID VLSKVGGFDL VGMTGVMLGA DATA SEQUENCE ARcGLPVLLD GFLSYSAALA ACQIAPAVRP YLIPSHFSAE KGARIALAHL DATA SEQUENCE SMEPYLHMAM RLGEGSGAAL AMPIVEAACA MFHNMGELAA SNIVLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.865 176.870 -0.008 0.000 1.165 4 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 4 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 5 H N -0.419 118.648 119.070 -0.005 0.000 2.395 5 H HA 0.481 5.038 4.556 0.001 0.000 0.299 5 H C 1.944 177.269 175.328 -0.006 0.000 1.070 5 H CA 2.337 58.383 56.048 -0.003 0.000 1.356 5 H CB -0.493 29.268 29.762 -0.001 0.000 1.401 5 H HN 0.549 nan 8.280 nan 0.000 0.524 6 A N 0.546 123.362 122.820 -0.007 0.000 1.877 6 A HA 0.077 4.398 4.320 0.001 0.000 0.216 6 A C 2.575 180.151 177.584 -0.014 0.000 1.186 6 A CA 1.712 53.743 52.037 -0.009 0.000 0.620 6 A CB -0.775 18.219 19.000 -0.010 0.000 0.822 6 A HN 0.632 nan 8.150 nan 0.000 0.443 7 L N 0.133 121.345 121.223 -0.018 0.000 1.978 7 L HA -0.208 4.133 4.340 0.001 0.000 0.218 7 L C 2.327 179.181 176.870 -0.027 0.000 1.075 7 L CA 2.205 57.029 54.840 -0.027 0.000 0.767 7 L CB -0.636 41.406 42.059 -0.029 0.000 0.890 7 L HN 0.423 nan 8.230 nan 0.000 0.434 8 L N -0.692 120.519 121.223 -0.019 0.000 2.083 8 L HA -0.200 4.141 4.340 0.001 0.000 0.209 8 L C 2.825 179.691 176.870 -0.007 0.000 1.083 8 L CA 1.623 56.455 54.840 -0.014 0.000 0.752 8 L CB -0.738 41.316 42.059 -0.007 0.000 0.899 8 L HN 0.406 nan 8.230 nan 0.000 0.433 9 R N 0.403 120.899 120.500 -0.006 0.000 2.092 9 R HA -0.140 4.201 4.340 0.001 0.000 0.231 9 R C 0.899 177.198 176.300 -0.001 0.000 1.119 9 R CA 1.526 57.625 56.100 -0.001 0.000 0.970 9 R CB -0.033 30.266 30.300 -0.001 0.000 0.864 9 R HN 0.301 nan 8.270 nan 0.000 0.440 10 D N 0.625 121.019 120.400 -0.009 0.000 2.319 10 D HA 0.088 4.729 4.640 0.001 0.000 0.230 10 D C 0.100 176.391 176.300 -0.016 0.000 1.094 10 D CA 0.230 54.224 54.000 -0.010 0.000 0.856 10 D CB 0.054 40.844 40.800 -0.016 0.000 0.915 10 D HN 0.274 nan 8.370 nan 0.000 0.517 11 I N 3.665 124.227 120.570 -0.013 0.000 2.517 11 I HA 0.045 4.216 4.170 0.001 0.000 0.285 11 I C -1.690 174.447 176.117 0.034 0.000 1.106 11 I CA -1.376 59.913 61.300 -0.019 0.000 1.402 11 I CB 0.493 38.489 38.000 -0.007 0.000 1.399 11 I HN -0.220 nan 8.210 nan 0.000 0.535 12 P HA 0.177 nan 4.420 nan 0.000 0.272 12 P C -0.681 176.728 177.300 0.183 0.000 1.223 12 P CA -0.420 62.739 63.100 0.099 0.000 0.784 12 P CB 1.010 32.763 31.700 0.088 0.000 0.923 13 A N 3.810 126.698 122.820 0.113 0.000 2.286 13 A HA 0.587 4.908 4.320 0.001 0.000 0.286 13 A C -2.143 175.478 177.584 0.062 0.000 1.097 13 A CA -1.491 50.595 52.037 0.081 0.000 0.821 13 A CB -1.143 17.880 19.000 0.039 0.000 1.076 13 A HN 0.413 nan 8.150 nan 0.000 0.490 14 P HA 0.123 nan 4.420 nan 0.000 0.269 14 P C -0.889 176.402 177.300 -0.016 0.000 1.209 14 P CA -0.037 63.029 63.100 -0.057 0.000 0.776 14 P CB 0.440 32.061 31.700 -0.131 0.000 0.876 15 D N 1.875 122.270 120.400 -0.008 0.000 2.453 15 D HA 0.195 4.836 4.640 0.001 0.000 0.223 15 D C 1.075 177.370 176.300 -0.008 0.000 1.183 15 D CA -0.236 53.764 54.000 0.000 0.000 0.933 15 D CB 0.323 41.128 40.800 0.008 0.000 1.038 15 D HN 0.263 nan 8.370 nan 0.000 0.513 16 A N 4.227 127.043 122.820 -0.007 0.000 1.972 16 A HA -0.178 4.143 4.320 0.001 0.000 0.219 16 A C 1.930 179.515 177.584 0.002 0.000 1.169 16 A CA 0.992 53.025 52.037 -0.006 0.000 0.635 16 A CB -0.292 18.706 19.000 -0.004 0.000 0.810 16 A HN 0.603 nan 8.150 nan 0.000 0.446 17 E N 0.450 120.653 120.200 0.005 0.000 2.047 17 E HA -0.144 4.207 4.350 0.001 0.000 0.191 17 E C 2.215 178.823 176.600 0.014 0.000 0.987 17 E CA 1.329 57.735 56.400 0.011 0.000 0.799 17 E CB -0.341 29.365 29.700 0.011 0.000 0.752 17 E HN 0.468 nan 8.360 nan 0.000 0.449 18 A N 0.891 123.715 122.820 0.007 0.000 1.933 18 A HA -0.136 4.185 4.320 0.001 0.000 0.218 18 A C 2.358 179.945 177.584 0.005 0.000 1.175 18 A CA 1.639 53.678 52.037 0.004 0.000 0.628 18 A CB -0.508 18.486 19.000 -0.010 0.000 0.814 18 A HN 0.289 nan 8.150 nan 0.000 0.444 19 M N -0.604 118.996 119.600 -0.002 0.000 2.159 19 M HA -0.135 4.346 4.480 0.001 0.000 0.263 19 M C 2.521 178.838 176.300 0.028 0.000 1.063 19 M CA 1.370 56.671 55.300 0.002 0.000 1.110 19 M CB -0.396 32.198 32.600 -0.011 0.000 1.374 19 M HN 0.485 nan 8.290 nan 0.000 0.411 20 A N 0.474 123.310 122.820 0.027 0.000 1.898 20 A HA -0.140 4.181 4.320 0.001 0.000 0.216 20 A C 2.157 179.776 177.584 0.057 0.000 1.181 20 A CA 1.457 53.516 52.037 0.036 0.000 0.620 20 A CB -0.581 18.434 19.000 0.026 0.000 0.819 20 A HN 0.408 nan 8.150 nan 0.000 0.442 21 R N -0.986 119.551 120.500 0.062 0.000 2.120 21 R HA -0.082 4.259 4.340 0.001 0.000 0.234 21 R C 2.227 178.620 176.300 0.155 0.000 1.123 21 R CA 1.711 57.864 56.100 0.089 0.000 0.975 21 R CB -0.600 29.744 30.300 0.074 0.000 0.866 21 R HN 0.535 nan 8.270 nan 0.000 0.446 22 T N 0.655 115.306 114.554 0.162 0.000 2.708 22 T HA -0.197 4.153 4.350 0.001 0.000 0.266 22 T C 1.707 176.576 174.700 0.281 0.000 1.037 22 T CA 1.448 63.728 62.100 0.299 0.000 1.146 22 T CB -0.175 68.777 68.868 0.140 0.000 0.865 22 T HN 0.171 nan 8.240 nan 0.000 0.435 23 Q N 1.298 121.189 119.800 0.152 0.000 2.061 23 Q HA -0.150 4.190 4.340 0.001 0.000 0.204 23 Q C 2.626 178.678 176.000 0.087 0.000 0.984 23 Q CA 2.683 58.550 55.803 0.107 0.000 0.846 23 Q CB -0.880 27.896 28.738 0.063 0.000 0.902 23 Q HN 0.650 nan 8.270 nan 0.000 0.421 24 Q N 0.004 119.853 119.800 0.082 0.000 2.096 24 Q HA -0.242 4.098 4.340 0.001 0.000 0.204 24 Q C 2.078 178.100 176.000 0.036 0.000 0.982 24 Q CA 1.958 57.791 55.803 0.051 0.000 0.850 24 Q CB -1.401 27.369 28.738 0.054 0.000 0.901 24 Q HN 0.792 nan 8.270 nan 0.000 0.422 25 H N -0.307 118.745 119.070 -0.029 0.000 2.357 25 H HA 0.038 4.595 4.556 0.001 0.000 0.301 25 H C 2.147 177.368 175.328 -0.179 0.000 1.082 25 H CA 1.545 57.511 56.048 -0.137 0.000 1.342 25 H CB 0.009 29.628 29.762 -0.238 0.000 1.389 25 H HN 0.526 nan 8.280 nan 0.000 0.511 26 I N 0.874 121.430 120.570 -0.024 0.000 2.286 26 I HA -0.241 3.929 4.170 0.001 0.000 0.248 26 I C 1.910 177.973 176.117 -0.089 0.000 1.115 26 I CA 1.232 62.503 61.300 -0.048 0.000 1.392 26 I CB -0.216 37.843 38.000 0.100 0.000 1.065 26 I HN 0.158 nan 8.210 nan 0.000 0.418 27 D N 0.803 121.169 120.400 -0.057 0.000 2.218 27 D HA -0.106 4.535 4.640 0.001 0.000 0.204 27 D C 2.060 178.303 176.300 -0.095 0.000 0.976 27 D CA 1.272 55.239 54.000 -0.055 0.000 0.853 27 D CB -0.286 40.498 40.800 -0.027 0.000 0.939 27 D HN 0.393 nan 8.370 nan 0.000 0.481 28 G N -0.249 108.456 108.800 -0.158 0.000 2.985 28 G HA2 0.129 4.089 3.960 0.001 0.000 0.209 28 G HA3 0.129 4.089 3.960 0.001 0.000 0.209 28 G C 0.764 175.537 174.900 -0.212 0.000 1.165 28 G CA -0.235 44.759 45.100 -0.177 0.000 0.776 28 G HN 0.159 nan 8.290 nan 0.000 0.541 29 L N 0.049 121.131 121.223 -0.235 0.000 2.476 29 L HA 0.185 4.526 4.340 0.001 0.000 0.264 29 L C 0.702 177.501 176.870 -0.119 0.000 1.224 29 L CA -1.027 53.690 54.840 -0.205 0.000 0.821 29 L CB 0.632 42.577 42.059 -0.191 0.000 1.101 29 L HN -0.063 nan 8.230 nan 0.000 0.488 30 L N 3.505 124.671 121.223 -0.095 0.000 2.450 30 L HA 0.074 4.414 4.340 0.001 0.000 0.256 30 L C 0.107 176.949 176.870 -0.046 0.000 1.374 30 L CA 0.857 55.660 54.840 -0.062 0.000 1.210 30 L CB -1.790 40.239 42.059 -0.050 0.000 1.394 30 L HN 0.596 nan 8.230 nan 0.000 0.438 31 K N 1.801 122.174 120.400 -0.045 0.000 2.736 31 K HA 0.458 4.778 4.320 0.001 0.000 0.290 31 K C -3.209 173.374 176.600 -0.029 0.000 1.033 31 K CA -1.518 54.751 56.287 -0.031 0.000 0.852 31 K CB 0.539 33.023 32.500 -0.027 0.000 1.494 31 K HN -0.210 nan 8.250 nan 0.000 0.378 32 P HA 0.238 nan 4.420 nan 0.000 0.271 32 P C -2.546 174.744 177.300 -0.016 0.000 1.216 32 P CA -0.868 62.222 63.100 -0.017 0.000 0.771 32 P CB 0.012 31.706 31.700 -0.011 0.000 0.864 33 P HA -0.013 nan 4.420 nan 0.000 0.262 33 P C 1.062 178.359 177.300 -0.005 0.000 1.182 33 P CA 1.485 64.577 63.100 -0.014 0.000 0.761 33 P CB 0.097 31.789 31.700 -0.013 0.000 0.795 34 G N 2.824 111.624 108.800 0.001 0.000 2.189 34 G HA2 -0.344 3.616 3.960 0.001 0.000 0.267 34 G HA3 -0.344 3.616 3.960 0.001 0.000 0.267 34 G C 1.315 176.221 174.900 0.010 0.000 0.975 34 G CA 0.755 45.861 45.100 0.009 0.000 0.644 34 G HN 0.581 nan 8.290 nan 0.000 0.537 35 S N -0.890 114.812 115.700 0.004 0.000 2.442 35 S HA 0.136 4.606 4.470 0.001 0.000 0.236 35 S C 1.806 176.412 174.600 0.010 0.000 1.007 35 S CA 1.405 59.608 58.200 0.005 0.000 0.965 35 S CB -0.034 63.166 63.200 -0.001 0.000 0.773 35 S HN 0.413 nan 8.310 nan 0.000 0.504 36 L N 1.964 123.195 121.223 0.013 0.000 2.611 36 L HA 0.379 4.719 4.340 0.001 0.000 0.229 36 L C 1.802 178.688 176.870 0.027 0.000 1.137 36 L CA 0.273 55.124 54.840 0.017 0.000 0.901 36 L CB -1.228 40.842 42.059 0.017 0.000 1.098 36 L HN 0.507 nan 8.230 nan 0.000 0.456 37 G N 0.633 109.451 108.800 0.030 0.000 2.700 37 G HA2 -0.513 3.447 3.960 0.001 0.000 0.350 37 G HA3 -0.513 3.447 3.960 0.001 0.000 0.350 37 G C 1.498 176.433 174.900 0.059 0.000 1.250 37 G CA 0.968 46.093 45.100 0.042 0.000 0.978 37 G HN 0.323 nan 8.290 nan 0.000 0.551 38 R N -0.490 120.060 120.500 0.083 0.000 2.193 38 R HA 0.145 4.486 4.340 0.001 0.000 0.229 38 R C 2.671 179.022 176.300 0.085 0.000 1.110 38 R CA 1.357 57.535 56.100 0.131 0.000 0.988 38 R CB -0.454 29.993 30.300 0.245 0.000 0.871 38 R HN 0.377 nan 8.270 nan 0.000 0.458 39 L N 0.934 122.177 121.223 0.033 0.000 2.141 39 L HA -0.128 4.212 4.340 0.001 0.000 0.209 39 L C 1.476 178.365 176.870 0.032 0.000 1.094 39 L CA 1.781 56.619 54.840 -0.004 0.000 0.763 39 L CB -0.203 41.852 42.059 -0.006 0.000 0.908 39 L HN 0.213 nan 8.230 nan 0.000 0.437 40 E N -1.417 118.813 120.200 0.050 0.000 2.046 40 E HA -0.171 4.179 4.350 0.001 0.000 0.190 40 E C 1.994 178.633 176.600 0.065 0.000 0.982 40 E CA 1.604 58.044 56.400 0.066 0.000 0.800 40 E CB -0.332 29.402 29.700 0.057 0.000 0.756 40 E HN 0.624 nan 8.360 nan 0.000 0.449 41 T N 0.667 115.259 114.554 0.063 0.000 2.788 41 T HA -0.158 4.192 4.350 0.001 0.000 0.268 41 T C 2.000 176.736 174.700 0.059 0.000 1.044 41 T CA 0.832 62.968 62.100 0.060 0.000 1.139 41 T CB -0.270 68.638 68.868 0.068 0.000 0.867 41 T HN 0.015 nan 8.240 nan 0.000 0.454 42 L N 2.033 123.299 121.223 0.072 0.000 2.017 42 L HA 0.251 4.592 4.340 0.001 0.000 0.208 42 L C 2.877 179.757 176.870 0.016 0.000 1.073 42 L CA 1.816 56.692 54.840 0.061 0.000 0.745 42 L CB -1.396 40.679 42.059 0.026 0.000 0.894 42 L HN 0.351 nan 8.230 nan 0.000 0.432 43 A N -1.218 121.610 122.820 0.013 0.000 1.940 43 A HA -0.153 4.167 4.320 0.001 0.000 0.219 43 A C 2.263 179.806 177.584 -0.068 0.000 1.176 43 A CA 2.032 54.053 52.037 -0.027 0.000 0.631 43 A CB -1.052 17.980 19.000 0.054 0.000 0.814 43 A HN 0.332 nan 8.150 nan 0.000 0.446 44 V N -0.230 119.679 119.914 -0.009 0.000 2.453 44 V HA -0.265 3.856 4.120 0.001 0.000 0.247 44 V C 2.665 178.736 176.094 -0.038 0.000 1.048 44 V CA 2.102 64.393 62.300 -0.015 0.000 1.049 44 V CB -0.710 31.127 31.823 0.022 0.000 0.672 44 V HN 0.768 nan 8.190 nan 0.000 0.457 45 Q N -0.117 119.668 119.800 -0.025 0.000 2.061 45 Q HA -0.214 4.126 4.340 0.001 0.000 0.204 45 Q C 2.275 178.241 176.000 -0.056 0.000 0.984 45 Q CA 1.932 57.711 55.803 -0.040 0.000 0.846 45 Q CB -0.168 28.563 28.738 -0.013 0.000 0.902 45 Q HN 0.602 nan 8.270 nan 0.000 0.421 46 L N 0.194 121.388 121.223 -0.047 0.000 2.046 46 L HA -0.169 4.172 4.340 0.001 0.000 0.208 46 L C 2.566 179.390 176.870 -0.075 0.000 1.077 46 L CA 1.002 55.814 54.840 -0.048 0.000 0.747 46 L CB -0.627 41.399 42.059 -0.056 0.000 0.896 46 L HN 0.285 nan 8.230 nan 0.000 0.432 47 A N 0.222 122.968 122.820 -0.123 0.000 2.070 47 A HA -0.100 4.221 4.320 0.001 0.000 0.220 47 A C 2.289 179.830 177.584 -0.071 0.000 1.159 47 A CA 1.551 53.506 52.037 -0.136 0.000 0.656 47 A CB -0.958 17.934 19.000 -0.180 0.000 0.800 47 A HN 0.464 nan 8.150 nan 0.000 0.453 48 G N -1.217 107.546 108.800 -0.063 0.000 2.712 48 G HA2 0.201 4.162 3.960 0.001 0.000 0.212 48 G HA3 0.201 4.162 3.960 0.001 0.000 0.212 48 G C 0.674 175.555 174.900 -0.032 0.000 1.142 48 G CA -0.143 44.924 45.100 -0.054 0.000 0.789 48 G HN 0.478 nan 8.290 nan 0.000 0.535 49 M N 1.187 120.787 119.600 -0.001 0.000 2.156 49 M HA 0.201 4.682 4.480 0.001 0.000 0.345 49 M C -1.629 174.745 176.300 0.124 0.000 1.398 49 M CA -1.630 53.745 55.300 0.126 0.000 1.148 49 M CB 1.772 34.479 32.600 0.179 0.000 1.663 49 M HN -0.148 nan 8.290 nan 0.000 0.464 50 P HA -0.190 nan 4.420 nan 0.000 0.218 50 P C 1.343 178.679 177.300 0.061 0.000 1.152 50 P CA 1.471 64.623 63.100 0.086 0.000 0.857 50 P CB 0.049 31.804 31.700 0.092 0.000 0.787 51 G N -1.422 107.422 108.800 0.073 0.000 2.559 51 G HA2 -0.150 3.811 3.960 0.001 0.000 0.216 51 G HA3 -0.150 3.811 3.960 0.001 0.000 0.216 51 G C 1.037 175.956 174.900 0.032 0.000 1.126 51 G CA 0.217 45.344 45.100 0.045 0.000 0.778 51 G HN 0.192 nan 8.290 nan 0.000 0.543 52 L N 0.421 121.665 121.223 0.035 0.000 2.628 52 L HA 0.289 4.629 4.340 0.001 0.000 0.229 52 L C 0.473 177.342 176.870 -0.003 0.000 1.137 52 L CA -0.485 54.360 54.840 0.010 0.000 0.909 52 L CB -0.728 41.333 42.059 0.004 0.000 1.137 52 L HN 0.154 nan 8.230 nan 0.000 0.470 53 N N 0.513 119.216 118.700 0.005 0.000 2.738 53 N HA -0.201 4.539 4.740 0.001 0.000 0.249 53 N C 1.181 176.687 175.510 -0.005 0.000 1.047 53 N CA 0.983 54.034 53.050 0.002 0.000 0.707 53 N CB -1.700 36.787 38.487 0.000 0.000 0.937 53 N HN 0.463 nan 8.380 nan 0.000 0.545 54 G N -1.852 106.941 108.800 -0.012 0.000 2.187 54 G HA2 -0.297 3.663 3.960 0.001 0.000 0.261 54 G HA3 -0.297 3.663 3.960 0.001 0.000 0.261 54 G C 0.134 174.995 174.900 -0.064 0.000 1.000 54 G CA 1.263 46.348 45.100 -0.025 0.000 0.718 54 G HN 1.041 nan 8.290 nan 0.000 0.519 55 T N -0.131 114.366 114.554 -0.096 0.000 2.885 55 T HA 0.612 4.962 4.350 0.001 0.000 0.322 55 T C -3.106 171.461 174.700 -0.222 0.000 1.387 55 T CA -0.702 61.274 62.100 -0.207 0.000 1.041 55 T CB 2.611 71.446 68.868 -0.054 0.000 1.287 55 T HN 0.001 nan 8.240 nan 0.000 0.491 56 P HA 0.282 nan 4.420 nan 0.000 0.276 56 P C -1.298 175.996 177.300 -0.009 0.000 1.264 56 P CA -0.036 62.913 63.100 -0.252 0.000 0.769 56 P CB 0.192 31.638 31.700 -0.424 0.000 0.840 57 Q N 1.648 121.444 119.800 -0.006 0.000 2.435 57 Q HA 0.683 5.023 4.340 0.001 0.000 0.282 57 Q C -1.967 174.019 176.000 -0.024 0.000 1.020 57 Q CA -1.170 54.634 55.803 0.002 0.000 0.820 57 Q CB 1.679 30.402 28.738 -0.026 0.000 1.436 57 Q HN 0.091 nan 8.270 nan 0.000 0.395 58 V N 1.721 121.615 119.914 -0.034 0.000 2.525 58 V HA 0.624 4.745 4.120 0.001 0.000 0.299 58 V C 0.152 176.212 176.094 -0.056 0.000 1.034 58 V CA 0.164 62.437 62.300 -0.045 0.000 0.863 58 V CB 1.174 32.977 31.823 -0.034 0.000 0.999 58 V HN 0.992 nan 8.190 nan 0.000 0.423 59 G N 3.437 112.195 108.800 -0.070 0.000 3.226 59 G HA2 0.274 4.235 3.960 0.001 0.000 0.190 59 G HA3 0.274 4.235 3.960 0.001 0.000 0.190 59 G C 0.007 174.862 174.900 -0.075 0.000 1.988 59 G CA -0.122 44.937 45.100 -0.069 0.000 0.859 59 G HN 0.540 nan 8.290 nan 0.000 0.631 60 E N 0.845 120.990 120.200 -0.091 0.000 2.349 60 E HA 0.406 4.756 4.350 0.001 0.000 0.265 60 E C -0.630 175.887 176.600 -0.138 0.000 1.064 60 E CA 0.106 56.452 56.400 -0.091 0.000 0.886 60 E CB 1.610 31.263 29.700 -0.079 0.000 1.036 60 E HN 0.229 nan 8.360 nan 0.000 0.413 61 K N 0.411 120.749 120.400 -0.103 0.000 2.259 61 K HA 0.727 5.048 4.320 0.001 0.000 0.252 61 K C -0.952 175.605 176.600 -0.071 0.000 0.936 61 K CA -0.683 55.534 56.287 -0.118 0.000 0.810 61 K CB 2.193 34.658 32.500 -0.057 0.000 1.143 61 K HN 0.503 nan 8.250 nan 0.000 0.427 62 A N 1.668 124.432 122.820 -0.093 0.000 2.449 62 A HA 0.655 4.975 4.320 0.001 0.000 0.302 62 A C -1.355 176.311 177.584 0.137 0.000 1.048 62 A CA -0.712 51.361 52.037 0.059 0.000 0.708 62 A CB 1.465 20.481 19.000 0.027 0.000 1.274 62 A HN 0.382 nan 8.150 nan 0.000 0.410 63 V N 2.586 122.619 119.914 0.198 0.000 2.409 63 V HA 0.402 4.523 4.120 0.001 0.000 0.291 63 V C -0.982 175.246 176.094 0.224 0.000 1.020 63 V CA -0.389 62.022 62.300 0.185 0.000 0.848 63 V CB 1.159 33.062 31.823 0.133 0.000 0.990 63 V HN 0.707 nan 8.190 nan 0.000 0.430 64 L N 6.076 127.421 121.223 0.203 0.000 2.264 64 L HA 0.522 4.863 4.340 0.001 0.000 0.289 64 L C -0.111 176.834 176.870 0.126 0.000 1.044 64 L CA 0.086 55.037 54.840 0.186 0.000 0.807 64 L CB 1.710 43.861 42.059 0.154 0.000 1.192 64 L HN 0.422 nan 8.230 nan 0.000 0.425 65 V N 4.763 124.744 119.914 0.113 0.000 2.334 65 V HA 0.442 4.563 4.120 0.001 0.000 0.281 65 V C 0.067 176.192 176.094 0.052 0.000 1.016 65 V CA -0.710 61.636 62.300 0.077 0.000 0.832 65 V CB 1.393 33.259 31.823 0.072 0.000 0.999 65 V HN 0.566 nan 8.190 nan 0.000 0.439 66 M N 4.480 124.107 119.600 0.045 0.000 2.084 66 M HA 0.380 4.860 4.480 0.001 0.000 0.351 66 M C -0.472 175.856 176.300 0.046 0.000 1.240 66 M CA -0.086 55.233 55.300 0.032 0.000 1.083 66 M CB 0.549 33.169 32.600 0.034 0.000 1.593 66 M HN 0.551 nan 8.290 nan 0.000 0.463 67 C N 2.974 122.294 119.300 0.032 0.000 2.382 67 C HA 1.010 5.471 4.460 0.001 0.000 0.327 67 C C 0.342 175.355 174.990 0.039 0.000 1.250 67 C CA -0.654 58.388 59.018 0.040 0.000 1.707 67 C CB 0.775 28.529 27.740 0.023 0.000 2.272 67 C HN 0.985 nan 8.230 nan 0.000 0.506 68 A N 2.376 125.224 122.820 0.047 0.000 2.583 68 A HA 0.684 5.004 4.320 0.001 0.000 0.292 68 A C -1.815 175.733 177.584 -0.059 0.000 1.045 68 A CA -0.473 51.573 52.037 0.016 0.000 0.672 68 A CB 0.881 19.918 19.000 0.061 0.000 1.283 68 A HN 0.751 nan 8.150 nan 0.000 0.419 69 D N 0.601 120.942 120.400 -0.100 0.000 2.326 69 D HA 0.541 5.181 4.640 0.001 0.000 0.251 69 D C -0.889 175.224 176.300 -0.312 0.000 1.023 69 D CA 0.054 54.002 54.000 -0.086 0.000 0.966 69 D CB 0.920 41.694 40.800 -0.042 0.000 1.156 69 D HN 0.557 nan 8.370 nan 0.000 0.494 70 H N -0.555 118.527 119.070 0.019 0.000 2.589 70 H HA 0.251 4.808 4.556 0.001 0.000 0.351 70 H C 0.865 176.232 175.328 0.065 0.000 1.074 70 H CA -0.635 55.418 56.048 0.007 0.000 1.203 70 H CB 2.141 31.922 29.762 0.032 0.000 1.558 70 H HN 0.577 nan 8.280 nan 0.000 0.522 71 G N 1.540 110.407 108.800 0.112 0.000 2.471 71 G HA2 -0.189 3.771 3.960 0.001 0.000 0.219 71 G HA3 -0.189 3.771 3.960 0.001 0.000 0.219 71 G C 1.395 176.388 174.900 0.155 0.000 1.125 71 G CA 0.552 45.721 45.100 0.115 0.000 0.775 71 G HN 0.459 nan 8.290 nan 0.000 0.548 72 V N -0.175 119.826 119.914 0.145 0.000 3.241 72 V HA -0.012 4.108 4.120 0.001 0.000 0.269 72 V C 1.988 178.147 176.094 0.109 0.000 1.151 72 V CA 1.223 63.579 62.300 0.094 0.000 1.158 72 V CB -0.427 31.424 31.823 0.048 0.000 0.764 72 V HN 0.630 nan 8.190 nan 0.000 0.508 73 W N 0.905 122.223 121.300 0.030 0.000 2.374 73 W HA -0.165 4.495 4.660 0.001 0.000 0.288 73 W C 1.825 178.352 176.519 0.012 0.000 1.218 73 W CA 1.689 59.047 57.345 0.022 0.000 1.245 73 W CB 0.022 29.506 29.460 0.041 0.000 1.126 73 W HN 0.360 nan 8.180 nan 0.000 0.545 74 D N 0.242 120.791 120.400 0.249 0.000 2.350 74 D HA -0.140 4.500 4.640 0.001 0.000 0.216 74 D C 1.421 177.675 176.300 -0.075 0.000 0.968 74 D CA 0.983 55.057 54.000 0.122 0.000 0.894 74 D CB -0.318 40.590 40.800 0.179 0.000 0.909 74 D HN 0.323 nan 8.370 nan 0.000 0.520 75 E N 0.081 120.219 120.200 -0.102 0.000 2.494 75 E HA 0.107 4.457 4.350 0.001 0.000 0.193 75 E C 1.258 177.745 176.600 -0.188 0.000 1.074 75 E CA 0.110 56.443 56.400 -0.112 0.000 0.867 75 E CB 0.009 29.665 29.700 -0.072 0.000 0.924 75 E HN 0.278 nan 8.360 nan 0.000 0.502 76 G N 1.570 110.168 108.800 -0.337 0.000 2.198 76 G HA2 -0.314 3.647 3.960 0.001 0.000 0.257 76 G HA3 -0.314 3.647 3.960 0.001 0.000 0.257 76 G C 0.960 175.678 174.900 -0.304 0.000 1.042 76 G CA 0.548 45.424 45.100 -0.373 0.000 0.791 76 G HN 0.347 nan 8.290 nan 0.000 0.502 77 V N -3.816 115.915 119.914 -0.305 0.000 3.649 77 V HA 0.747 4.868 4.120 0.001 0.000 0.275 77 V C 0.974 176.954 176.094 -0.190 0.000 1.281 77 V CA 1.000 63.182 62.300 -0.198 0.000 1.143 77 V CB 0.109 31.852 31.823 -0.132 0.000 0.892 77 V HN 1.886 nan 8.190 nan 0.000 0.441 78 A N 0.148 122.789 122.820 -0.299 0.000 2.455 78 A HA 0.696 5.017 4.320 0.001 0.000 0.300 78 A C 0.270 177.769 177.584 -0.141 0.000 1.040 78 A CA 0.179 52.120 52.037 -0.160 0.000 0.697 78 A CB 2.062 21.050 19.000 -0.020 0.000 1.265 78 A HN 0.917 nan 8.150 nan 0.000 0.407 79 V N -0.258 119.644 119.914 -0.020 0.000 3.406 79 V HA 0.137 4.258 4.120 0.001 0.000 0.263 79 V C 0.754 176.925 176.094 0.128 0.000 1.172 79 V CA 0.926 63.239 62.300 0.022 0.000 1.140 79 V CB -0.598 31.231 31.823 0.010 0.000 0.784 79 V HN 0.546 nan 8.190 nan 0.000 0.467 80 S N 2.380 118.192 115.700 0.186 0.000 2.548 80 S HA 0.438 4.908 4.470 0.001 0.000 0.277 80 S C -2.261 172.549 174.600 0.349 0.000 1.315 80 S CA -0.438 57.889 58.200 0.210 0.000 1.050 80 S CB 0.859 64.159 63.200 0.168 0.000 0.918 80 S HN 0.339 nan 8.310 nan 0.000 0.497 81 P HA 0.113 nan 4.420 nan 0.000 0.268 81 P C 0.693 177.947 177.300 -0.077 0.000 1.205 81 P CA -0.262 62.927 63.100 0.147 0.000 0.771 81 P CB 0.515 32.250 31.700 0.058 0.000 0.858 82 K N 2.375 122.454 120.400 -0.535 0.000 2.103 82 K HA -0.177 4.144 4.320 0.001 0.000 0.207 82 K C 1.679 178.079 176.600 -0.333 0.000 1.048 82 K CA 1.221 57.055 56.287 -0.756 0.000 0.930 82 K CB -0.387 31.382 32.500 -1.218 0.000 0.716 82 K HN 0.307 nan 8.250 nan 0.000 0.444 83 I N 0.802 121.230 120.570 -0.238 0.000 2.530 83 I HA -0.221 3.950 4.170 0.001 0.000 0.257 83 I C 1.548 177.620 176.117 -0.076 0.000 1.179 83 I CA 0.924 62.145 61.300 -0.132 0.000 1.440 83 I CB 0.012 37.954 38.000 -0.096 0.000 1.087 83 I HN -0.062 nan 8.210 nan 0.000 0.440 84 V N 0.368 120.248 119.914 -0.056 0.000 2.453 84 V HA -0.351 3.770 4.120 0.001 0.000 0.252 84 V C 2.418 178.506 176.094 -0.009 0.000 1.068 84 V CA 2.396 64.687 62.300 -0.014 0.000 1.070 84 V CB -1.371 30.462 31.823 0.017 0.000 0.664 84 V HN 0.511 nan 8.190 nan 0.000 0.461 85 T N 0.456 114.998 114.554 -0.020 0.000 2.652 85 T HA -0.217 4.134 4.350 0.001 0.000 0.267 85 T C 2.076 176.771 174.700 -0.008 0.000 1.039 85 T CA 1.799 63.899 62.100 -0.001 0.000 1.153 85 T CB -0.462 68.405 68.868 -0.002 0.000 0.863 85 T HN 0.607 nan 8.240 nan 0.000 0.428 86 A N 0.917 123.721 122.820 -0.027 0.000 1.902 86 A HA 0.005 4.326 4.320 0.001 0.000 0.217 86 A C 2.323 179.897 177.584 -0.017 0.000 1.181 86 A CA 1.170 53.192 52.037 -0.025 0.000 0.623 86 A CB -0.778 18.200 19.000 -0.037 0.000 0.818 86 A HN 0.518 nan 8.150 nan 0.000 0.443 87 I N -0.745 119.815 120.570 -0.017 0.000 2.179 87 I HA -0.270 3.900 4.170 0.001 0.000 0.242 87 I C 2.728 178.844 176.117 -0.002 0.000 1.088 87 I CA 1.274 62.568 61.300 -0.009 0.000 1.357 87 I CB -0.340 37.655 38.000 -0.008 0.000 1.051 87 I HN 0.311 nan 8.210 nan 0.000 0.409 88 Q N 0.487 120.289 119.800 0.004 0.000 2.167 88 Q HA -0.128 4.212 4.340 0.001 0.000 0.202 88 Q C 2.384 178.390 176.000 0.010 0.000 0.970 88 Q CA 1.669 57.478 55.803 0.011 0.000 0.855 88 Q CB -0.309 28.440 28.738 0.019 0.000 0.911 88 Q HN 0.574 nan 8.270 nan 0.000 0.438 89 A N 0.658 123.482 122.820 0.007 0.000 1.930 89 A HA -0.057 4.264 4.320 0.001 0.000 0.217 89 A C 2.281 179.865 177.584 0.001 0.000 1.175 89 A CA 1.685 53.725 52.037 0.006 0.000 0.627 89 A CB -0.513 18.488 19.000 0.001 0.000 0.815 89 A HN 0.355 nan 8.150 nan 0.000 0.443 90 A N 0.380 123.199 122.820 -0.003 0.000 1.898 90 A HA -0.175 4.146 4.320 0.001 0.000 0.216 90 A C 1.883 179.466 177.584 -0.002 0.000 1.181 90 A CA 1.656 53.690 52.037 -0.005 0.000 0.620 90 A CB -0.622 18.374 19.000 -0.007 0.000 0.819 90 A HN 0.517 nan 8.150 nan 0.000 0.442 91 N N -0.128 118.572 118.700 0.001 0.000 2.205 91 N HA -0.135 4.605 4.740 0.001 0.000 0.186 91 N C 1.612 177.124 175.510 0.004 0.000 1.015 91 N CA 1.403 54.455 53.050 0.003 0.000 0.862 91 N CB -0.407 38.084 38.487 0.006 0.000 0.986 91 N HN 0.402 nan 8.380 nan 0.000 0.429 92 M N 0.364 119.968 119.600 0.006 0.000 2.149 92 M HA -0.096 4.384 4.480 0.001 0.000 0.261 92 M C 1.945 178.245 176.300 0.000 0.000 1.064 92 M CA 1.404 56.709 55.300 0.008 0.000 1.102 92 M CB -1.507 31.101 32.600 0.014 0.000 1.369 92 M HN 0.260 nan 8.290 nan 0.000 0.408 93 T N -2.499 112.052 114.554 -0.004 0.000 3.118 93 T HA -0.005 4.346 4.350 0.001 0.000 0.260 93 T C 1.694 176.388 174.700 -0.009 0.000 1.139 93 T CA 0.576 62.670 62.100 -0.010 0.000 1.085 93 T CB -0.155 68.706 68.868 -0.011 0.000 0.934 93 T HN 0.404 nan 8.240 nan 0.000 0.518 94 R N 0.130 120.627 120.500 -0.005 0.000 2.334 94 R HA 0.389 4.730 4.340 0.001 0.000 0.212 94 R C 1.725 178.023 176.300 -0.002 0.000 0.897 94 R CA 0.344 56.441 56.100 -0.004 0.000 1.056 94 R CB 0.259 30.558 30.300 -0.002 0.000 1.046 94 R HN 0.476 nan 8.270 nan 0.000 0.513 95 G N 1.236 110.036 108.800 -0.001 0.000 2.153 95 G HA2 -0.316 3.644 3.960 0.001 0.000 0.252 95 G HA3 -0.316 3.644 3.960 0.001 0.000 0.252 95 G C 0.774 175.677 174.900 0.004 0.000 0.994 95 G CA 0.906 46.007 45.100 0.001 0.000 0.698 95 G HN 0.458 nan 8.290 nan 0.000 0.521 96 T N -2.086 112.471 114.554 0.005 0.000 3.060 96 T HA 0.370 4.720 4.350 0.001 0.000 0.249 96 T C 1.390 176.095 174.700 0.009 0.000 1.079 96 T CA 1.212 63.316 62.100 0.007 0.000 1.013 96 T CB 0.274 69.145 68.868 0.006 0.000 0.975 96 T HN 1.280 nan 8.240 nan 0.000 0.518 97 T N -1.063 113.498 114.554 0.011 0.000 2.788 97 T HA 0.532 4.882 4.350 0.001 0.000 0.287 97 T C 1.818 176.527 174.700 0.015 0.000 1.007 97 T CA -0.046 62.063 62.100 0.015 0.000 1.005 97 T CB 0.983 69.862 68.868 0.018 0.000 1.012 97 T HN 0.108 nan 8.240 nan 0.000 0.530 98 G N -0.171 108.639 108.800 0.016 0.000 2.476 98 G HA2 -0.202 3.758 3.960 0.001 0.000 0.218 98 G HA3 -0.202 3.758 3.960 0.001 0.000 0.218 98 G C 1.522 176.431 174.900 0.015 0.000 1.164 98 G CA 0.894 46.003 45.100 0.014 0.000 0.768 98 G HN 0.750 nan 8.290 nan 0.000 0.560 99 V N 0.187 120.114 119.914 0.022 0.000 2.515 99 V HA -0.152 3.969 4.120 0.001 0.000 0.250 99 V C 2.858 178.968 176.094 0.027 0.000 1.058 99 V CA 2.091 64.408 62.300 0.028 0.000 1.064 99 V CB -0.640 31.206 31.823 0.040 0.000 0.675 99 V HN 0.488 nan 8.190 nan 0.000 0.461 100 C N -0.786 118.528 119.300 0.023 0.000 2.432 100 C HA -0.096 4.364 4.460 0.001 0.000 0.277 100 C C 2.636 177.635 174.990 0.015 0.000 1.249 100 C CA 1.281 60.310 59.018 0.019 0.000 1.725 100 C CB -0.895 26.853 27.740 0.013 0.000 2.028 100 C HN 0.490 nan 8.230 nan 0.000 0.477 101 V N 0.843 120.765 119.914 0.013 0.000 2.358 101 V HA -0.186 3.934 4.120 0.001 0.000 0.246 101 V C 2.311 178.413 176.094 0.012 0.000 1.047 101 V CA 1.767 64.074 62.300 0.011 0.000 1.035 101 V CB -0.559 31.270 31.823 0.010 0.000 0.658 101 V HN 0.547 nan 8.190 nan 0.000 0.452 102 L N -0.118 121.113 121.223 0.014 0.000 2.093 102 L HA -0.105 4.236 4.340 0.001 0.000 0.208 102 L C 2.705 179.586 176.870 0.019 0.000 1.085 102 L CA 1.389 56.238 54.840 0.014 0.000 0.755 102 L CB -0.774 41.292 42.059 0.011 0.000 0.904 102 L HN 0.362 nan 8.230 nan 0.000 0.435 103 A N 0.211 123.045 122.820 0.024 0.000 1.898 103 A HA -0.143 4.177 4.320 0.001 0.000 0.216 103 A C 2.555 180.152 177.584 0.020 0.000 1.181 103 A CA 1.618 53.672 52.037 0.028 0.000 0.620 103 A CB -0.651 18.372 19.000 0.037 0.000 0.819 103 A HN 0.379 nan 8.150 nan 0.000 0.442 104 A N -1.092 121.737 122.820 0.016 0.000 1.908 104 A HA -0.224 4.097 4.320 0.001 0.000 0.218 104 A C 2.130 179.719 177.584 0.009 0.000 1.181 104 A CA 2.143 54.187 52.037 0.010 0.000 0.627 104 A CB -0.511 18.494 19.000 0.008 0.000 0.818 104 A HN 0.502 nan 8.150 nan 0.000 0.445 105 Q N -0.436 119.370 119.800 0.011 0.000 2.170 105 Q HA 0.029 4.369 4.340 0.001 0.000 0.203 105 Q C 1.790 177.796 176.000 0.010 0.000 0.976 105 Q CA 1.729 57.538 55.803 0.010 0.000 0.858 105 Q CB -0.471 28.273 28.738 0.011 0.000 0.907 105 Q HN 0.596 nan 8.270 nan 0.000 0.433 106 A N -1.383 121.445 122.820 0.012 0.000 2.275 106 A HA 0.441 4.761 4.320 0.001 0.000 0.212 106 A C 1.311 178.900 177.584 0.007 0.000 1.201 106 A CA 0.582 52.626 52.037 0.012 0.000 0.843 106 A CB -0.438 18.572 19.000 0.018 0.000 0.873 106 A HN 0.491 nan 8.150 nan 0.000 0.492 107 G N -1.428 107.376 108.800 0.007 0.000 2.221 107 G HA2 0.113 4.074 3.960 0.001 0.000 0.265 107 G HA3 0.113 4.074 3.960 0.001 0.000 0.265 107 G C 0.257 175.159 174.900 0.003 0.000 1.041 107 G CA 0.516 45.617 45.100 0.003 0.000 0.807 107 G HN 1.586 nan 8.290 nan 0.000 0.502 108 A N -1.197 121.630 122.820 0.012 0.000 2.337 108 A HA 1.051 5.372 4.320 0.001 0.000 0.331 108 A C 0.192 177.798 177.584 0.035 0.000 1.137 108 A CA 0.604 52.653 52.037 0.020 0.000 0.807 108 A CB 1.267 20.283 19.000 0.027 0.000 1.250 108 A HN 1.698 nan 8.150 nan 0.000 0.468 109 K N 0.461 120.897 120.400 0.060 0.000 2.159 109 K HA 0.660 4.980 4.320 0.001 0.000 0.266 109 K C -0.709 175.965 176.600 0.123 0.000 0.975 109 K CA -0.532 55.792 56.287 0.061 0.000 0.865 109 K CB 1.259 33.792 32.500 0.055 0.000 1.087 109 K HN 0.901 nan 8.250 nan 0.000 0.446 110 V N 4.076 124.023 119.914 0.055 0.000 2.439 110 V HA 0.298 4.418 4.120 0.001 0.000 0.282 110 V C -0.147 175.962 176.094 0.026 0.000 1.039 110 V CA -0.715 61.641 62.300 0.093 0.000 0.913 110 V CB 0.851 32.705 31.823 0.051 0.000 0.983 110 V HN 0.896 nan 8.190 nan 0.000 0.460 111 H N 3.343 122.471 119.070 0.097 0.000 2.511 111 H HA 0.433 4.990 4.556 0.001 0.000 0.328 111 H C -0.904 174.467 175.328 0.072 0.000 1.044 111 H CA -0.523 55.594 56.048 0.114 0.000 1.212 111 H CB 2.090 31.977 29.762 0.209 0.000 1.428 111 H HN 0.419 nan 8.280 nan 0.000 0.483 112 V N 6.021 125.994 119.914 0.098 0.000 2.350 112 V HA 0.210 4.330 4.120 0.001 0.000 0.276 112 V C 0.156 176.260 176.094 0.016 0.000 1.028 112 V CA -0.559 61.772 62.300 0.051 0.000 0.860 112 V CB 0.636 32.471 31.823 0.020 0.000 0.990 112 V HN 0.478 nan 8.190 nan 0.000 0.453 113 I N 3.880 124.445 120.570 -0.009 0.000 2.389 113 I HA 0.379 4.549 4.170 0.001 0.000 0.288 113 I C -0.157 175.925 176.117 -0.059 0.000 0.999 113 I CA -0.200 61.054 61.300 -0.077 0.000 1.129 113 I CB 1.695 39.604 38.000 -0.151 0.000 1.288 113 I HN 0.499 nan 8.210 nan 0.000 0.444 114 D N 5.841 126.200 120.400 -0.069 0.000 2.339 114 D HA 0.219 4.860 4.640 0.001 0.000 0.241 114 D C 0.655 176.903 176.300 -0.088 0.000 1.183 114 D CA -0.190 53.776 54.000 -0.058 0.000 0.859 114 D CB 1.375 42.142 40.800 -0.054 0.000 1.067 114 D HN 0.351 nan 8.370 nan 0.000 0.484 115 V N 1.525 121.395 119.914 -0.073 0.000 3.578 115 V HA 0.576 4.697 4.120 0.001 0.000 0.290 115 V C 0.951 176.931 176.094 -0.189 0.000 1.376 115 V CA 0.305 62.528 62.300 -0.128 0.000 1.083 115 V CB 0.282 32.063 31.823 -0.071 0.000 0.911 115 V HN 0.627 nan 8.190 nan 0.000 0.433 116 G N 0.682 109.443 108.800 -0.065 0.000 4.154 116 G HA2 0.184 4.145 3.960 0.001 0.000 0.228 116 G HA3 0.184 4.145 3.960 0.001 0.000 0.228 116 G C -0.411 174.533 174.900 0.073 0.000 2.157 116 G CA -0.592 44.521 45.100 0.022 0.000 1.088 116 G HN 0.319 nan 8.290 nan 0.000 0.506 117 I N 0.933 121.507 120.570 0.007 0.000 2.529 117 I HA 0.151 4.321 4.170 0.001 0.000 0.284 117 I C 0.039 176.149 176.117 -0.012 0.000 1.082 117 I CA -0.208 61.089 61.300 -0.005 0.000 1.406 117 I CB 1.196 39.186 38.000 -0.017 0.000 1.405 117 I HN 0.050 nan 8.210 nan 0.000 0.548 118 D N 6.412 126.798 120.400 -0.024 0.000 2.563 118 D HA 0.552 5.193 4.640 0.001 0.000 0.222 118 D C -0.471 175.802 176.300 -0.046 0.000 1.145 118 D CA 0.165 54.146 54.000 -0.031 0.000 1.001 118 D CB 0.054 40.826 40.800 -0.046 0.000 1.049 118 D HN 0.655 nan 8.370 nan 0.000 0.515 119 A N 2.241 125.039 122.820 -0.036 0.000 2.515 119 A HA 0.376 4.697 4.320 0.001 0.000 0.292 119 A C -0.567 176.998 177.584 -0.031 0.000 1.065 119 A CA -0.864 51.150 52.037 -0.038 0.000 0.641 119 A CB 0.580 19.555 19.000 -0.042 0.000 1.306 119 A HN 0.246 nan 8.150 nan 0.000 0.441 120 E N 0.666 120.849 120.200 -0.028 0.000 2.404 120 E HA 0.330 4.681 4.350 0.001 0.000 0.261 120 E C -2.192 174.392 176.600 -0.026 0.000 1.074 120 E CA -1.204 55.181 56.400 -0.026 0.000 0.917 120 E CB 0.018 29.705 29.700 -0.022 0.000 0.965 120 E HN 0.334 nan 8.360 nan 0.000 0.433 121 P HA -0.033 nan 4.420 nan 0.000 0.265 121 P C -0.774 176.512 177.300 -0.024 0.000 1.187 121 P CA 0.689 63.773 63.100 -0.028 0.000 0.766 121 P CB 0.333 32.017 31.700 -0.028 0.000 0.820 122 I N 5.365 125.921 120.570 -0.024 0.000 2.321 122 I HA 0.264 4.435 4.170 0.001 0.000 0.291 122 I C -2.040 174.066 176.117 -0.018 0.000 0.998 122 I CA -2.557 58.731 61.300 -0.019 0.000 1.227 122 I CB 1.361 39.350 38.000 -0.018 0.000 1.368 122 I HN 0.163 nan 8.210 nan 0.000 0.466 123 P HA 0.119 nan 4.420 nan 0.000 0.266 123 P C 0.862 178.155 177.300 -0.012 0.000 1.195 123 P CA 0.513 63.605 63.100 -0.013 0.000 0.768 123 P CB 0.716 32.409 31.700 -0.011 0.000 0.838 124 G N 0.863 109.656 108.800 -0.010 0.000 2.217 124 G HA2 -0.206 3.755 3.960 0.001 0.000 0.246 124 G HA3 -0.206 3.755 3.960 0.001 0.000 0.246 124 G C 0.034 174.928 174.900 -0.011 0.000 0.990 124 G CA -0.096 44.998 45.100 -0.010 0.000 0.627 124 G HN 0.547 nan 8.290 nan 0.000 0.522 125 V N 1.853 121.759 119.914 -0.014 0.000 2.439 125 V HA 0.532 4.652 4.120 0.001 0.000 0.282 125 V C 1.151 177.230 176.094 -0.024 0.000 1.039 125 V CA -0.722 61.569 62.300 -0.017 0.000 0.913 125 V CB 1.814 33.626 31.823 -0.020 0.000 0.983 125 V HN 0.308 nan 8.190 nan 0.000 0.460 126 V N 4.565 124.461 119.914 -0.029 0.000 2.540 126 V HA 0.030 4.150 4.120 0.001 0.000 0.297 126 V C 0.628 176.670 176.094 -0.087 0.000 1.024 126 V CA 0.053 62.318 62.300 -0.059 0.000 1.105 126 V CB 0.469 32.217 31.823 -0.125 0.000 0.938 126 V HN 0.894 nan 8.190 nan 0.000 0.482 127 N N 5.733 124.387 118.700 -0.077 0.000 2.439 127 N HA 0.410 5.151 4.740 0.001 0.000 0.249 127 N C -0.250 175.196 175.510 -0.107 0.000 1.003 127 N CA -0.165 52.836 53.050 -0.082 0.000 0.942 127 N CB 0.966 39.417 38.487 -0.059 0.000 1.115 127 N HN 0.707 nan 8.380 nan 0.000 0.505 128 M N 2.923 122.446 119.600 -0.130 0.000 3.039 128 M HA 0.160 4.640 4.480 0.001 0.000 0.442 128 M C -0.316 175.879 176.300 -0.174 0.000 1.408 128 M CA -0.471 54.740 55.300 -0.147 0.000 0.804 128 M CB 0.649 33.146 32.600 -0.172 0.000 1.471 128 M HN 0.284 nan 8.290 nan 0.000 0.516 129 R N -0.410 119.992 120.500 -0.164 0.000 2.522 129 R HA 0.202 4.543 4.340 0.001 0.000 0.284 129 R C 0.582 176.706 176.300 -0.295 0.000 1.032 129 R CA -0.331 55.640 56.100 -0.215 0.000 1.049 129 R CB 0.518 30.730 30.300 -0.147 0.000 0.956 129 R HN 0.007 nan 8.270 nan 0.000 0.422 130 V N 1.561 121.155 119.914 -0.532 0.000 2.426 130 V HA 0.110 4.231 4.120 0.001 0.000 0.242 130 V C 0.973 176.818 176.094 -0.414 0.000 1.036 130 V CA 1.857 63.793 62.300 -0.606 0.000 1.044 130 V CB -0.404 30.711 31.823 -1.181 0.000 0.688 130 V HN 0.996 nan 8.190 nan 0.000 0.462 131 A N -1.051 121.537 122.820 -0.387 0.000 2.564 131 A HA 0.608 4.929 4.320 0.001 0.000 0.291 131 A C -0.613 176.991 177.584 0.034 0.000 1.102 131 A CA -0.789 51.207 52.037 -0.070 0.000 0.660 131 A CB 0.749 19.802 19.000 0.088 0.000 1.283 131 A HN 0.121 nan 8.150 nan 0.000 0.430 132 R N 0.784 121.315 120.500 0.051 0.000 2.878 132 R HA 0.433 4.774 4.340 0.001 0.000 0.239 132 R C 0.557 176.910 176.300 0.088 0.000 1.515 132 R CA 1.199 57.327 56.100 0.046 0.000 1.210 132 R CB -0.349 29.958 30.300 0.013 0.000 1.209 132 R HN 1.905 nan 8.270 nan 0.000 0.610 133 G N 1.133 110.027 108.800 0.157 0.000 2.716 133 G HA2 -0.248 3.713 3.960 0.001 0.000 0.686 133 G HA3 -0.248 3.713 3.960 0.001 0.000 0.686 133 G C 0.096 175.052 174.900 0.093 0.000 1.337 133 G CA -0.617 44.535 45.100 0.087 0.000 0.829 133 G HN 0.728 nan 8.290 nan 0.000 0.599 134 C N 1.087 120.198 119.300 -0.315 0.000 2.347 134 C HA 0.977 5.438 4.460 0.001 0.000 0.366 134 C C 1.576 176.442 174.990 -0.207 0.000 1.241 134 C CA 0.064 58.742 59.018 -0.566 0.000 2.360 134 C CB 0.823 27.871 27.740 -1.153 0.000 2.290 134 C HN 2.261 nan 8.230 nan 0.000 0.587 135 G N 0.976 109.688 108.800 -0.147 0.000 2.614 135 G HA2 0.238 4.198 3.960 0.001 0.000 0.239 135 G HA3 0.238 4.198 3.960 0.001 0.000 0.239 135 G C 0.032 174.908 174.900 -0.040 0.000 1.240 135 G CA -0.204 44.863 45.100 -0.055 0.000 0.842 135 G HN 1.009 nan 8.290 nan 0.000 0.584 136 N N 1.104 119.803 118.700 -0.002 0.000 2.400 136 N HA -0.024 4.717 4.740 0.001 0.000 0.267 136 N C 1.846 177.356 175.510 0.001 0.000 1.208 136 N CA -0.540 52.520 53.050 0.017 0.000 0.951 136 N CB 0.195 38.699 38.487 0.029 0.000 1.227 136 N HN 0.487 nan 8.380 nan 0.000 0.488 137 I N 0.993 121.561 120.570 -0.003 0.000 2.800 137 I HA -0.134 4.037 4.170 0.001 0.000 0.266 137 I C 1.477 177.586 176.117 -0.013 0.000 1.249 137 I CA 0.960 62.252 61.300 -0.014 0.000 1.458 137 I CB -0.272 37.719 38.000 -0.016 0.000 1.093 137 I HN 0.361 nan 8.210 nan 0.000 0.466 138 A N 1.623 124.438 122.820 -0.008 0.000 2.014 138 A HA 0.024 4.344 4.320 0.001 0.000 0.218 138 A C 2.176 179.754 177.584 -0.010 0.000 1.163 138 A CA 1.693 53.723 52.037 -0.011 0.000 0.652 138 A CB -0.466 18.528 19.000 -0.011 0.000 0.808 138 A HN 0.570 nan 8.150 nan 0.000 0.449 139 V N -5.337 114.573 119.914 -0.007 0.000 3.432 139 V HA 0.658 4.778 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 0.461 62.758 62.300 -0.006 0.000 1.046 139 V CB -0.369 31.453 31.823 -0.001 0.000 0.887 139 V HN 0.908 nan 8.190 nan 0.000 0.441 140 G N 0.519 109.313 108.800 -0.010 0.000 2.340 140 G HA2 0.459 4.420 3.960 0.001 0.000 0.299 140 G HA3 0.459 4.420 3.960 0.001 0.000 0.299 140 G C -3.531 171.359 174.900 -0.016 0.000 1.291 140 G CA -0.284 44.810 45.100 -0.011 0.000 0.841 140 G HN 0.078 nan 8.290 nan 0.000 0.500 141 P HA 0.387 nan 4.420 nan 0.000 0.274 141 P C 0.739 178.018 177.300 -0.035 0.000 1.231 141 P CA 0.625 63.712 63.100 -0.022 0.000 0.790 141 P CB 1.825 33.517 31.700 -0.012 0.000 0.951 142 A N 3.504 126.290 122.820 -0.057 0.000 1.968 142 A HA 0.058 4.378 4.320 0.001 0.000 0.217 142 A C 1.349 178.858 177.584 -0.125 0.000 1.169 142 A CA 1.574 53.538 52.037 -0.122 0.000 0.638 142 A CB -0.688 18.219 19.000 -0.156 0.000 0.812 142 A HN 0.778 nan 8.150 nan 0.000 0.446 143 M N -3.316 116.265 119.600 -0.032 0.000 3.147 143 M HA 0.450 4.931 4.480 0.001 0.000 0.276 143 M C -0.509 175.825 176.300 0.056 0.000 1.211 143 M CA -0.316 55.020 55.300 0.060 0.000 0.820 143 M CB 1.264 33.972 32.600 0.181 0.000 1.621 143 M HN 0.154 nan 8.290 nan 0.000 0.507 144 S N 0.167 115.911 115.700 0.073 0.000 2.632 144 S HA 0.414 4.884 4.470 0.001 0.000 0.267 144 S C 0.710 175.338 174.600 0.047 0.000 1.276 144 S CA -0.387 57.841 58.200 0.047 0.000 0.998 144 S CB 1.792 65.015 63.200 0.039 0.000 0.953 144 S HN 0.939 nan 8.310 nan 0.000 0.547 145 R N 0.330 120.849 120.500 0.032 0.000 2.096 145 R HA -0.018 4.322 4.340 0.001 0.000 0.235 145 R C 1.942 178.260 176.300 0.030 0.000 1.127 145 R CA 1.454 57.572 56.100 0.030 0.000 0.968 145 R CB -0.662 29.650 30.300 0.021 0.000 0.861 145 R HN 0.831 nan 8.270 nan 0.000 0.440 146 L N 0.330 121.568 121.223 0.025 0.000 2.046 146 L HA -0.201 4.139 4.340 0.001 0.000 0.208 146 L C 2.571 179.453 176.870 0.020 0.000 1.077 146 L CA 1.476 56.327 54.840 0.018 0.000 0.747 146 L CB -0.429 41.637 42.059 0.012 0.000 0.896 146 L HN 0.299 nan 8.230 nan 0.000 0.432 147 Q N -0.387 119.434 119.800 0.034 0.000 2.124 147 Q HA -0.186 4.155 4.340 0.001 0.000 0.202 147 Q C 2.411 178.441 176.000 0.050 0.000 0.977 147 Q CA 1.557 57.382 55.803 0.036 0.000 0.850 147 Q CB -0.190 28.597 28.738 0.082 0.000 0.901 147 Q HN 0.568 nan 8.270 nan 0.000 0.429 148 A N 1.159 124.021 122.820 0.070 0.000 1.873 148 A HA -0.215 4.105 4.320 0.001 0.000 0.215 148 A C 1.811 179.418 177.584 0.039 0.000 1.186 148 A CA 1.408 53.489 52.037 0.072 0.000 0.616 148 A CB -0.389 18.653 19.000 0.070 0.000 0.823 148 A HN 0.307 nan 8.150 nan 0.000 0.442 149 E N -0.215 120.001 120.200 0.027 0.000 2.077 149 E HA -0.127 4.224 4.350 0.001 0.000 0.193 149 E C 2.299 178.900 176.600 0.002 0.000 0.989 149 E CA 0.974 57.382 56.400 0.014 0.000 0.800 149 E CB -0.282 29.425 29.700 0.011 0.000 0.746 149 E HN 0.615 nan 8.360 nan 0.000 0.452 150 A N 1.109 123.927 122.820 -0.004 0.000 1.877 150 A HA -0.163 4.157 4.320 0.001 0.000 0.216 150 A C 2.156 179.724 177.584 -0.027 0.000 1.186 150 A CA 1.033 53.060 52.037 -0.017 0.000 0.620 150 A CB -0.520 18.465 19.000 -0.026 0.000 0.822 150 A HN 0.225 nan 8.150 nan 0.000 0.443 151 L N -0.226 120.980 121.223 -0.028 0.000 2.093 151 L HA -0.066 4.275 4.340 0.001 0.000 0.208 151 L C 2.257 179.113 176.870 -0.023 0.000 1.085 151 L CA 1.447 56.264 54.840 -0.039 0.000 0.755 151 L CB -0.461 41.576 42.059 -0.037 0.000 0.904 151 L HN 0.405 nan 8.230 nan 0.000 0.435 152 L N -1.495 119.724 121.223 -0.007 0.000 2.012 152 L HA -0.250 4.091 4.340 0.001 0.000 0.210 152 L C 2.478 179.337 176.870 -0.018 0.000 1.073 152 L CA 1.173 56.008 54.840 -0.009 0.000 0.748 152 L CB -0.602 41.457 42.059 -0.001 0.000 0.891 152 L HN 0.320 nan 8.230 nan 0.000 0.431 153 L N 0.027 121.240 121.223 -0.017 0.000 2.027 153 L HA -0.218 4.123 4.340 0.001 0.000 0.206 153 L C 2.511 179.371 176.870 -0.016 0.000 1.074 153 L CA 1.716 56.545 54.840 -0.018 0.000 0.745 153 L CB -0.386 41.664 42.059 -0.015 0.000 0.898 153 L HN 0.191 nan 8.230 nan 0.000 0.433 154 E N -0.875 119.314 120.200 -0.019 0.000 2.038 154 E HA -0.195 4.156 4.350 0.001 0.000 0.195 154 E C 2.088 178.690 176.600 0.003 0.000 1.000 154 E CA 2.021 58.412 56.400 -0.015 0.000 0.803 154 E CB -0.373 29.303 29.700 -0.041 0.000 0.750 154 E HN 0.283 nan 8.360 nan 0.000 0.448 155 V N 0.229 120.132 119.914 -0.019 0.000 2.407 155 V HA -0.236 3.885 4.120 0.001 0.000 0.248 155 V C 2.416 178.516 176.094 0.011 0.000 1.055 155 V CA 1.856 64.150 62.300 -0.010 0.000 1.049 155 V CB -0.618 31.183 31.823 -0.037 0.000 0.662 155 V HN 0.246 nan 8.190 nan 0.000 0.455 156 S N -0.358 115.328 115.700 -0.023 0.000 2.368 156 S HA -0.235 4.235 4.470 0.001 0.000 0.225 156 S C 2.463 177.034 174.600 -0.048 0.000 1.030 156 S CA 2.042 60.209 58.200 -0.055 0.000 0.999 156 S CB -0.395 62.772 63.200 -0.055 0.000 0.844 156 S HN 0.731 nan 8.310 nan 0.000 0.459 157 R N 0.275 120.770 120.500 -0.009 0.000 2.075 157 R HA -0.029 4.311 4.340 0.001 0.000 0.232 157 R C 1.969 178.275 176.300 0.011 0.000 1.126 157 R CA 1.879 57.976 56.100 -0.005 0.000 0.963 157 R CB -1.846 28.460 30.300 0.011 0.000 0.858 157 R HN 0.636 nan 8.270 nan 0.000 0.435 158 Y N 1.965 122.222 120.300 -0.070 0.000 2.128 158 Y HA -0.234 4.316 4.550 0.001 0.000 0.284 158 Y C 2.606 178.450 175.900 -0.093 0.000 1.154 158 Y CA 2.642 60.705 58.100 -0.063 0.000 1.149 158 Y CB -0.408 38.018 38.460 -0.056 0.000 0.976 158 Y HN 0.316 nan 8.280 nan 0.000 0.505 159 T N -0.734 113.792 114.554 -0.047 0.000 2.684 159 T HA -0.274 4.076 4.350 0.001 0.000 0.267 159 T C 2.061 176.595 174.700 -0.277 0.000 1.036 159 T CA 1.651 63.586 62.100 -0.276 0.000 1.148 159 T CB -1.082 67.543 68.868 -0.405 0.000 0.863 159 T HN 0.509 nan 8.240 nan 0.000 0.436 160 c N 1.647 120.134 118.600 -0.188 0.000 2.440 160 c HA -0.003 4.568 4.570 0.001 0.000 0.278 160 c C 3.133 177.181 174.090 -0.070 0.000 1.295 160 c CA 0.801 57.067 56.329 -0.105 0.000 1.738 160 c CB -1.407 41.048 42.510 -0.092 0.000 1.987 160 c HN 0.812 nan 8.230 nan 0.000 0.492 161 D N -0.109 120.222 120.400 -0.116 0.000 2.149 161 D HA -0.115 4.526 4.640 0.001 0.000 0.198 161 D C 1.834 178.057 176.300 -0.128 0.000 0.990 161 D CA 1.357 55.285 54.000 -0.120 0.000 0.839 161 D CB -0.493 40.215 40.800 -0.153 0.000 0.948 161 D HN 0.555 nan 8.370 nan 0.000 0.460 162 L N -0.232 120.892 121.223 -0.166 0.000 2.141 162 L HA 0.031 4.372 4.340 0.001 0.000 0.209 162 L C 3.344 180.217 176.870 0.005 0.000 1.094 162 L CA 0.962 55.739 54.840 -0.105 0.000 0.763 162 L CB -0.272 41.733 42.059 -0.089 0.000 0.908 162 L HN 0.360 nan 8.230 nan 0.000 0.437 163 A N -0.575 122.304 122.820 0.099 0.000 1.978 163 A HA -0.283 4.038 4.320 0.001 0.000 0.220 163 A C 2.218 179.806 177.584 0.007 0.000 1.170 163 A CA 1.618 53.707 52.037 0.087 0.000 0.636 163 A CB -0.500 18.577 19.000 0.128 0.000 0.810 163 A HN 0.482 nan 8.150 nan 0.000 0.448 164 Q N -1.252 118.542 119.800 -0.010 0.000 2.515 164 Q HA -0.052 4.289 4.340 0.001 0.000 0.212 164 Q C 1.665 177.650 176.000 -0.025 0.000 0.970 164 Q CA 0.883 56.674 55.803 -0.020 0.000 0.941 164 Q CB -0.135 28.587 28.738 -0.026 0.000 0.998 164 Q HN 0.658 nan 8.270 nan 0.000 0.518 165 R N -0.578 119.903 120.500 -0.032 0.000 2.507 165 R HA 0.297 4.637 4.340 0.001 0.000 0.298 165 R C 1.081 177.360 176.300 -0.036 0.000 0.999 165 R CA 0.777 56.859 56.100 -0.031 0.000 1.082 165 R CB -0.142 30.140 30.300 -0.031 0.000 1.246 165 R HN 0.400 nan 8.270 nan 0.000 0.553 166 G N -0.991 107.783 108.800 -0.043 0.000 2.195 166 G HA2 -0.195 3.766 3.960 0.001 0.000 0.224 166 G HA3 -0.195 3.766 3.960 0.001 0.000 0.224 166 G C 0.281 175.125 174.900 -0.093 0.000 0.990 166 G CA 0.031 45.097 45.100 -0.055 0.000 0.639 166 G HN 0.685 nan 8.290 nan 0.000 0.514 167 V N 2.100 121.936 119.914 -0.130 0.000 2.572 167 V HA 0.487 4.608 4.120 0.001 0.000 0.291 167 V C 1.585 177.495 176.094 -0.307 0.000 1.039 167 V CA 1.385 63.522 62.300 -0.271 0.000 1.055 167 V CB 1.236 32.818 31.823 -0.402 0.000 0.969 167 V HN 0.793 nan 8.190 nan 0.000 0.482 168 T N 1.591 115.954 114.554 -0.317 0.000 2.975 168 T HA 0.330 4.680 4.350 0.001 0.000 0.261 168 T C -0.207 174.350 174.700 -0.239 0.000 0.984 168 T CA -0.074 61.900 62.100 -0.210 0.000 0.911 168 T CB 0.288 69.091 68.868 -0.107 0.000 1.127 168 T HN 0.298 nan 8.240 nan 0.000 0.514 169 L N 1.301 122.289 121.223 -0.392 0.000 2.439 169 L HA 0.755 5.095 4.340 0.001 0.000 0.270 169 L C -1.965 174.660 176.870 -0.409 0.000 0.972 169 L CA -1.418 53.269 54.840 -0.255 0.000 0.836 169 L CB 1.394 43.386 42.059 -0.111 0.000 1.255 169 L HN 0.123 nan 8.230 nan 0.000 0.404 170 F N 2.534 122.499 119.950 0.025 0.000 2.470 170 F HA 0.853 5.381 4.527 0.001 0.000 0.329 170 F C 0.976 176.803 175.800 0.046 0.000 1.072 170 F CA -0.354 57.661 58.000 0.024 0.000 0.989 170 F CB 2.283 41.288 39.000 0.010 0.000 1.193 170 F HN 0.588 nan 8.300 nan 0.000 0.481 171 G N 0.676 109.628 108.800 0.255 0.000 2.524 171 G HA2 0.588 4.549 3.960 0.001 0.000 0.310 171 G HA3 0.588 4.549 3.960 0.001 0.000 0.310 171 G C -2.103 172.900 174.900 0.171 0.000 1.279 171 G CA -0.810 44.397 45.100 0.178 0.000 0.974 171 G HN 0.602 nan 8.290 nan 0.000 0.484 172 V N 0.498 120.491 119.914 0.131 0.000 2.769 172 V HA 1.003 5.124 4.120 0.001 0.000 0.312 172 V C 0.352 176.496 176.094 0.084 0.000 1.061 172 V CA 0.470 62.830 62.300 0.100 0.000 0.931 172 V CB 1.917 33.782 31.823 0.070 0.000 1.010 172 V HN 1.383 nan 8.190 nan 0.000 0.433 173 G N 4.135 112.978 108.800 0.073 0.000 2.649 173 G HA2 0.752 4.713 3.960 0.001 0.000 0.290 173 G HA3 0.752 4.713 3.960 0.001 0.000 0.290 173 G C -1.756 173.178 174.900 0.057 0.000 1.426 173 G CA -0.311 44.827 45.100 0.064 0.000 0.794 173 G HN 0.928 nan 8.290 nan 0.000 0.483 174 E N -1.464 118.769 120.200 0.055 0.000 2.458 174 E HA 0.827 5.177 4.350 0.001 0.000 0.278 174 E C -1.671 174.969 176.600 0.066 0.000 1.004 174 E CA -1.135 55.302 56.400 0.062 0.000 0.823 174 E CB 2.244 31.983 29.700 0.065 0.000 1.396 174 E HN 1.014 nan 8.360 nan 0.000 0.463 175 L N -0.418 120.852 121.223 0.078 0.000 2.614 175 L HA 0.790 5.131 4.340 0.001 0.000 0.264 175 L C -1.314 175.621 176.870 0.109 0.000 0.940 175 L CA 0.605 55.492 54.840 0.078 0.000 0.903 175 L CB 1.959 44.053 42.059 0.057 0.000 1.306 175 L HN 0.955 nan 8.230 nan 0.000 0.410 176 G N 5.461 114.340 108.800 0.132 0.000 1.895 176 G HA2 0.389 4.349 3.960 0.001 0.000 0.302 176 G HA3 0.389 4.349 3.960 0.001 0.000 0.302 176 G C -1.077 173.936 174.900 0.189 0.000 1.691 176 G CA -0.914 44.309 45.100 0.206 0.000 0.929 176 G HN 0.321 nan 8.290 nan 0.000 0.629 177 M N 1.660 121.366 119.600 0.177 0.000 2.251 177 M HA 0.372 4.853 4.480 0.001 0.000 0.343 177 M C 1.449 177.893 176.300 0.240 0.000 1.245 177 M CA 1.148 56.572 55.300 0.206 0.000 1.061 177 M CB 0.116 32.850 32.600 0.222 0.000 1.723 177 M HN 1.992 nan 8.290 nan 0.000 0.449 178 A N 3.185 126.093 122.820 0.147 0.000 3.383 178 A HA -0.243 4.077 4.320 0.001 0.000 0.264 178 A C 1.081 178.533 177.584 -0.221 0.000 1.154 178 A CA 1.218 53.267 52.037 0.021 0.000 1.179 178 A CB -2.427 16.660 19.000 0.145 0.000 1.133 178 A HN 0.927 nan 8.150 nan 0.000 0.933 179 N N 0.818 119.328 118.700 -0.316 0.000 2.550 179 N HA -0.055 4.685 4.740 0.001 0.000 0.186 179 N C 1.114 176.537 175.510 -0.144 0.000 1.110 179 N CA 2.048 54.823 53.050 -0.459 0.000 0.912 179 N CB -1.368 36.943 38.487 -0.293 0.000 0.968 179 N HN 1.062 nan 8.380 nan 0.000 0.448 180 T N -5.302 109.234 114.554 -0.029 0.000 3.088 180 T HA 0.050 4.401 4.350 0.001 0.000 0.259 180 T C 1.548 176.304 174.700 0.094 0.000 1.122 180 T CA 0.837 63.004 62.100 0.112 0.000 1.095 180 T CB -0.556 68.383 68.868 0.117 0.000 0.930 180 T HN 0.061 nan 8.240 nan 0.000 0.508 181 T N 2.992 117.540 114.554 -0.010 0.000 2.668 181 T HA 0.042 4.393 4.350 0.001 0.000 0.258 181 T C -0.435 174.262 174.700 -0.004 0.000 1.051 181 T CA 1.224 63.318 62.100 -0.009 0.000 1.155 181 T CB -1.023 67.818 68.868 -0.045 0.000 0.864 181 T HN 0.397 nan 8.240 nan 0.000 0.413 182 P HA -0.019 nan 4.420 nan 0.000 0.218 182 P C 1.314 178.606 177.300 -0.012 0.000 1.148 182 P CA 1.243 64.328 63.100 -0.025 0.000 0.822 182 P CB -0.143 31.545 31.700 -0.019 0.000 0.784 183 A N 0.730 123.544 122.820 -0.011 0.000 1.902 183 A HA -0.055 4.265 4.320 0.001 0.000 0.217 183 A C 2.520 180.105 177.584 0.001 0.000 1.181 183 A CA 2.144 54.143 52.037 -0.063 0.000 0.623 183 A CB -1.492 17.431 19.000 -0.128 0.000 0.818 183 A HN 0.241 nan 8.150 nan 0.000 0.443 184 A N -0.167 122.760 122.820 0.179 0.000 1.898 184 A HA 0.202 4.522 4.320 0.001 0.000 0.216 184 A C 2.505 180.143 177.584 0.090 0.000 1.181 184 A CA 1.956 54.134 52.037 0.235 0.000 0.620 184 A CB -1.009 18.110 19.000 0.197 0.000 0.819 184 A HN 1.025 nan 8.150 nan 0.000 0.442 185 A N -0.203 122.636 122.820 0.032 0.000 1.883 185 A HA -0.181 4.139 4.320 0.001 0.000 0.217 185 A C 2.291 179.842 177.584 -0.055 0.000 1.186 185 A CA 1.961 53.987 52.037 -0.017 0.000 0.624 185 A CB -0.607 18.373 19.000 -0.033 0.000 0.822 185 A HN 0.525 nan 8.150 nan 0.000 0.444 186 M N -0.720 118.850 119.600 -0.051 0.000 2.065 186 M HA -0.157 4.323 4.480 0.001 0.000 0.259 186 M C 2.207 178.507 176.300 -0.001 0.000 1.069 186 M CA 1.650 56.903 55.300 -0.078 0.000 1.110 186 M CB -0.794 31.830 32.600 0.041 0.000 1.328 186 M HN 0.270 nan 8.290 nan 0.000 0.405 187 V N -0.074 119.869 119.914 0.049 0.000 2.287 187 V HA -0.286 3.835 4.120 0.001 0.000 0.248 187 V C 2.601 178.711 176.094 0.027 0.000 1.053 187 V CA 2.252 64.596 62.300 0.073 0.000 1.027 187 V CB -0.880 30.991 31.823 0.081 0.000 0.646 187 V HN 0.560 nan 8.190 nan 0.000 0.447 188 S N -0.378 115.327 115.700 0.008 0.000 2.359 188 S HA -0.195 4.276 4.470 0.001 0.000 0.224 188 S C 1.970 176.529 174.600 -0.067 0.000 1.035 188 S CA 2.161 60.347 58.200 -0.022 0.000 1.018 188 S CB -0.276 62.915 63.200 -0.015 0.000 0.876 188 S HN 0.332 nan 8.310 nan 0.000 0.448 189 V N 0.820 120.657 119.914 -0.128 0.000 2.358 189 V HA -0.068 4.052 4.120 0.001 0.000 0.246 189 V C 2.186 178.161 176.094 -0.200 0.000 1.047 189 V CA 1.851 64.024 62.300 -0.211 0.000 1.035 189 V CB -0.914 30.694 31.823 -0.359 0.000 0.658 189 V HN 0.481 nan 8.190 nan 0.000 0.452 190 F N 1.183 121.089 119.950 -0.074 0.000 2.259 190 F HA -0.101 4.427 4.527 0.001 0.000 0.298 190 F C 2.613 178.326 175.800 -0.145 0.000 1.088 190 F CA 1.675 59.625 58.000 -0.084 0.000 1.358 190 F CB -1.008 37.946 39.000 -0.078 0.000 1.040 190 F HN 0.330 nan 8.300 nan 0.000 0.505 191 T N -3.884 110.625 114.554 -0.075 0.000 3.044 191 T HA 0.358 4.709 4.350 0.001 0.000 0.250 191 T C 1.706 176.292 174.700 -0.190 0.000 1.081 191 T CA 0.503 62.345 62.100 -0.430 0.000 1.040 191 T CB -0.030 68.356 68.868 -0.803 0.000 0.962 191 T HN 0.402 nan 8.240 nan 0.000 0.506 192 G N 1.208 109.962 108.800 -0.077 0.000 2.160 192 G HA2 -0.241 3.720 3.960 0.001 0.000 0.251 192 G HA3 -0.241 3.720 3.960 0.001 0.000 0.251 192 G C 0.058 174.947 174.900 -0.018 0.000 1.008 192 G CA 0.204 45.287 45.100 -0.028 0.000 0.724 192 G HN 0.754 nan 8.290 nan 0.000 0.514 193 S N -0.419 115.260 115.700 -0.035 0.000 2.616 193 S HA 0.505 4.975 4.470 0.001 0.000 0.277 193 S C 0.076 174.676 174.600 -0.001 0.000 1.234 193 S CA -0.312 57.886 58.200 -0.004 0.000 1.028 193 S CB 1.788 64.990 63.200 0.004 0.000 0.988 193 S HN 0.491 nan 8.310 nan 0.000 0.522 194 D N 0.816 121.220 120.400 0.008 0.000 2.399 194 D HA 0.372 5.013 4.640 0.001 0.000 0.241 194 D C 1.112 177.417 176.300 0.007 0.000 1.133 194 D CA 0.138 54.140 54.000 0.004 0.000 0.890 194 D CB 0.761 41.564 40.800 0.005 0.000 1.201 194 D HN 0.459 nan 8.370 nan 0.000 0.432 195 A N 3.601 126.422 122.820 0.002 0.000 1.958 195 A HA -0.229 4.091 4.320 0.001 0.000 0.221 195 A C 2.233 179.822 177.584 0.007 0.000 1.178 195 A CA 2.759 54.800 52.037 0.006 0.000 0.642 195 A CB -1.380 17.618 19.000 -0.003 0.000 0.816 195 A HN 0.704 nan 8.150 nan 0.000 0.453 196 K N 0.106 120.507 120.400 0.002 0.000 2.152 196 K HA -0.181 4.140 4.320 0.001 0.000 0.206 196 K C 1.672 178.273 176.600 0.002 0.000 1.048 196 K CA 1.892 58.178 56.287 -0.002 0.000 0.933 196 K CB -0.856 31.642 32.500 -0.003 0.000 0.721 196 K HN 0.809 nan 8.250 nan 0.000 0.447 197 E N -0.231 119.976 120.200 0.012 0.000 2.285 197 E HA -0.007 4.344 4.350 0.001 0.000 0.194 197 E C 1.452 178.069 176.600 0.028 0.000 0.997 197 E CA 0.970 57.382 56.400 0.020 0.000 0.845 197 E CB 0.341 30.059 29.700 0.030 0.000 0.782 197 E HN 0.344 nan 8.360 nan 0.000 0.491 198 V N 0.667 120.603 119.914 0.036 0.000 3.605 198 V HA 0.053 4.173 4.120 0.001 0.000 0.284 198 V C 0.463 176.569 176.094 0.019 0.000 1.386 198 V CA 0.057 62.398 62.300 0.067 0.000 1.053 198 V CB 1.089 32.995 31.823 0.138 0.000 0.857 198 V HN -0.059 nan 8.190 nan 0.000 0.436 199 V N 1.766 121.674 119.914 -0.010 0.000 2.432 199 V HA 0.679 4.800 4.120 0.001 0.000 0.271 199 V C 0.866 176.901 176.094 -0.098 0.000 1.046 199 V CA 0.382 62.657 62.300 -0.040 0.000 0.945 199 V CB 0.760 32.570 31.823 -0.021 0.000 0.992 199 V HN 0.382 nan 8.190 nan 0.000 0.471 200 G N 3.360 112.063 108.800 -0.161 0.000 2.887 200 G HA2 0.550 4.511 3.960 0.001 0.000 0.277 200 G HA3 0.550 4.511 3.960 0.001 0.000 0.277 200 G C 0.595 175.429 174.900 -0.110 0.000 1.346 200 G CA -0.567 44.433 45.100 -0.167 0.000 1.058 200 G HN 0.836 nan 8.290 nan 0.000 0.535 201 I N -1.648 118.867 120.570 -0.091 0.000 3.684 201 I HA 0.334 4.504 4.170 0.001 0.000 0.304 201 I C 1.416 177.504 176.117 -0.049 0.000 1.278 201 I CA 0.499 61.763 61.300 -0.060 0.000 1.272 201 I CB -0.622 37.352 38.000 -0.043 0.000 1.029 201 I HN 0.843 nan 8.210 nan 0.000 0.458 202 G N 2.247 111.009 108.800 -0.063 0.000 2.672 202 G HA2 -0.411 3.549 3.960 0.001 0.000 0.324 202 G HA3 -0.411 3.549 3.960 0.001 0.000 0.324 202 G C 0.475 175.371 174.900 -0.006 0.000 1.286 202 G CA 0.602 45.684 45.100 -0.029 0.000 1.004 202 G HN 1.056 nan 8.290 nan 0.000 0.548 203 A N 0.590 123.417 122.820 0.011 0.000 3.004 203 A HA 0.535 4.855 4.320 0.001 0.000 0.286 203 A C 0.971 178.564 177.584 0.015 0.000 1.632 203 A CA 0.868 52.918 52.037 0.022 0.000 1.339 203 A CB -0.881 18.144 19.000 0.041 0.000 1.136 203 A HN 1.483 nan 8.150 nan 0.000 0.577 204 N N -0.533 118.170 118.700 0.004 0.000 2.738 204 N HA -0.161 4.580 4.740 0.001 0.000 0.249 204 N C -0.434 175.072 175.510 -0.007 0.000 1.047 204 N CA 0.731 53.781 53.050 0.000 0.000 0.707 204 N CB -1.250 37.242 38.487 0.008 0.000 0.937 204 N HN 0.637 nan 8.380 nan 0.000 0.545 205 L N 1.027 122.240 121.223 -0.018 0.000 2.410 205 L HA 0.333 4.674 4.340 0.001 0.000 0.273 205 L C -1.703 175.150 176.870 -0.028 0.000 1.144 205 L CA -0.947 53.875 54.840 -0.029 0.000 0.863 205 L CB 0.318 42.352 42.059 -0.042 0.000 1.140 205 L HN -0.028 nan 8.230 nan 0.000 0.463 206 P HA 0.097 nan 4.420 nan 0.000 0.264 206 P C -2.114 175.169 177.300 -0.028 0.000 1.183 206 P CA -0.325 62.761 63.100 -0.024 0.000 0.763 206 P CB 0.123 31.808 31.700 -0.024 0.000 0.807 207 P HA -0.226 nan 4.420 nan 0.000 0.217 207 P C 1.597 178.882 177.300 -0.026 0.000 1.148 207 P CA 1.965 65.051 63.100 -0.024 0.000 0.828 207 P CB -0.390 31.299 31.700 -0.020 0.000 0.783 208 S N -1.555 114.130 115.700 -0.025 0.000 2.481 208 S HA 0.042 4.513 4.470 0.001 0.000 0.231 208 S C 2.046 176.627 174.600 -0.032 0.000 0.996 208 S CA 1.457 59.642 58.200 -0.026 0.000 0.942 208 S CB -0.720 62.467 63.200 -0.023 0.000 0.768 208 S HN 0.462 nan 8.310 nan 0.000 0.520 209 R N 0.788 121.265 120.500 -0.038 0.000 2.334 209 R HA 0.501 4.841 4.340 0.001 0.000 0.216 209 R C 1.731 178.002 176.300 -0.049 0.000 0.905 209 R CA 0.483 56.554 56.100 -0.048 0.000 1.064 209 R CB -1.089 29.175 30.300 -0.060 0.000 1.046 209 R HN 0.500 nan 8.270 nan 0.000 0.508 210 I N 1.815 122.360 120.570 -0.041 0.000 2.179 210 I HA -0.219 3.951 4.170 0.001 0.000 0.242 210 I C 1.283 177.378 176.117 -0.037 0.000 1.088 210 I CA 1.629 62.905 61.300 -0.040 0.000 1.357 210 I CB -0.855 37.124 38.000 -0.035 0.000 1.051 210 I HN 0.260 nan 8.210 nan 0.000 0.409 211 D N 0.736 121.116 120.400 -0.033 0.000 2.149 211 D HA -0.240 4.401 4.640 0.001 0.000 0.194 211 D C 1.949 178.230 176.300 -0.033 0.000 1.001 211 D CA 1.505 55.488 54.000 -0.029 0.000 0.849 211 D CB -0.465 40.319 40.800 -0.026 0.000 0.939 211 D HN 0.343 nan 8.370 nan 0.000 0.449 212 N N 0.652 119.328 118.700 -0.040 0.000 2.120 212 N HA -0.161 4.580 4.740 0.001 0.000 0.188 212 N C 1.521 177.002 175.510 -0.048 0.000 1.024 212 N CA 1.299 54.321 53.050 -0.046 0.000 0.852 212 N CB 0.009 38.462 38.487 -0.057 0.000 1.003 212 N HN 0.056 nan 8.380 nan 0.000 0.424 213 K N -0.222 120.148 120.400 -0.051 0.000 2.057 213 K HA -0.073 4.248 4.320 0.001 0.000 0.207 213 K C 1.669 178.249 176.600 -0.035 0.000 1.049 213 K CA 1.223 57.480 56.287 -0.049 0.000 0.931 213 K CB -0.105 32.365 32.500 -0.051 0.000 0.714 213 K HN 0.038 nan 8.250 nan 0.000 0.440 214 V N 1.502 121.398 119.914 -0.030 0.000 2.343 214 V HA -0.259 3.861 4.120 0.001 0.000 0.247 214 V C 2.466 178.547 176.094 -0.022 0.000 1.051 214 V CA 2.495 64.782 62.300 -0.022 0.000 1.036 214 V CB -1.046 30.765 31.823 -0.020 0.000 0.654 214 V HN 0.663 nan 8.190 nan 0.000 0.451 215 D N -0.477 119.908 120.400 -0.025 0.000 2.097 215 D HA -0.167 4.474 4.640 0.001 0.000 0.195 215 D C 2.154 178.439 176.300 -0.026 0.000 0.989 215 D CA 1.752 55.737 54.000 -0.024 0.000 0.827 215 D CB -0.518 40.267 40.800 -0.026 0.000 0.966 215 D HN 0.258 nan 8.370 nan 0.000 0.456 216 V N 0.587 120.483 119.914 -0.030 0.000 2.332 216 V HA -0.217 3.904 4.120 0.001 0.000 0.248 216 V C 2.972 179.051 176.094 -0.026 0.000 1.055 216 V CA 1.634 63.916 62.300 -0.030 0.000 1.038 216 V CB -0.273 31.526 31.823 -0.039 0.000 0.651 216 V HN 0.518 nan 8.190 nan 0.000 0.450 217 V N -0.308 119.592 119.914 -0.023 0.000 2.295 217 V HA -0.281 3.839 4.120 0.001 0.000 0.246 217 V C 2.574 178.655 176.094 -0.022 0.000 1.049 217 V CA 2.198 64.487 62.300 -0.019 0.000 1.024 217 V CB -0.774 31.044 31.823 -0.009 0.000 0.648 217 V HN 0.456 nan 8.190 nan 0.000 0.447 218 R N -0.394 120.094 120.500 -0.021 0.000 2.081 218 R HA -0.145 4.196 4.340 0.001 0.000 0.235 218 R C 2.556 178.842 176.300 -0.023 0.000 1.131 218 R CA 1.630 57.717 56.100 -0.022 0.000 0.960 218 R CB -0.321 29.968 30.300 -0.019 0.000 0.856 218 R HN 0.442 nan 8.270 nan 0.000 0.436 219 R N -0.014 120.473 120.500 -0.022 0.000 2.096 219 R HA -0.072 4.269 4.340 0.001 0.000 0.235 219 R C 2.302 178.588 176.300 -0.023 0.000 1.127 219 R CA 1.367 57.455 56.100 -0.021 0.000 0.968 219 R CB -0.324 29.964 30.300 -0.020 0.000 0.861 219 R HN 0.220 nan 8.270 nan 0.000 0.440 220 A N 1.035 123.839 122.820 -0.025 0.000 1.908 220 A HA -0.164 4.156 4.320 0.001 0.000 0.218 220 A C 2.121 179.684 177.584 -0.036 0.000 1.181 220 A CA 1.355 53.375 52.037 -0.028 0.000 0.627 220 A CB -0.497 18.485 19.000 -0.029 0.000 0.818 220 A HN 0.199 nan 8.150 nan 0.000 0.445 221 I N -0.471 120.076 120.570 -0.039 0.000 2.202 221 I HA -0.227 3.943 4.170 0.001 0.000 0.242 221 I C 3.004 179.097 176.117 -0.040 0.000 1.091 221 I CA 1.006 62.277 61.300 -0.048 0.000 1.368 221 I CB -0.468 37.502 38.000 -0.051 0.000 1.058 221 I HN 0.344 nan 8.210 nan 0.000 0.410 222 A N 1.129 123.930 122.820 -0.031 0.000 1.908 222 A HA -0.178 4.142 4.320 0.001 0.000 0.218 222 A C 2.318 179.888 177.584 -0.024 0.000 1.181 222 A CA 1.607 53.628 52.037 -0.026 0.000 0.627 222 A CB -0.828 18.159 19.000 -0.021 0.000 0.818 222 A HN 0.393 nan 8.150 nan 0.000 0.445 223 I N -0.357 120.200 120.570 -0.023 0.000 2.353 223 I HA -0.181 3.989 4.170 0.001 0.000 0.248 223 I C 1.890 177.994 176.117 -0.022 0.000 1.119 223 I CA 1.021 62.309 61.300 -0.020 0.000 1.417 223 I CB -0.312 37.678 38.000 -0.017 0.000 1.078 223 I HN 0.368 nan 8.210 nan 0.000 0.421 224 N N 0.149 118.832 118.700 -0.028 0.000 2.409 224 N HA -0.054 4.686 4.740 0.001 0.000 0.174 224 N C 0.023 175.512 175.510 -0.034 0.000 1.037 224 N CA 0.303 53.335 53.050 -0.030 0.000 0.898 224 N CB 0.213 38.678 38.487 -0.037 0.000 1.010 224 N HN 0.191 nan 8.380 nan 0.000 0.445 225 Q N 0.318 120.095 119.800 -0.039 0.000 2.452 225 Q HA -0.124 4.217 4.340 0.001 0.000 0.318 225 Q C -2.362 173.608 176.000 -0.051 0.000 1.386 225 Q CA 0.448 56.227 55.803 -0.041 0.000 0.872 225 Q CB -1.677 27.044 28.738 -0.029 0.000 1.151 225 Q HN 0.443 nan 8.270 nan 0.000 0.417 226 P HA 0.030 nan 4.420 nan 0.000 0.271 226 P C 0.078 177.321 177.300 -0.095 0.000 1.216 226 P CA -0.133 62.913 63.100 -0.089 0.000 0.776 226 P CB 0.611 32.232 31.700 -0.132 0.000 0.881 227 N N 4.562 123.219 118.700 -0.072 0.000 2.415 227 N HA 0.092 4.832 4.740 0.001 0.000 0.246 227 N C -1.349 174.120 175.510 -0.068 0.000 1.078 227 N CA -2.510 50.509 53.050 -0.052 0.000 0.942 227 N CB 0.310 38.785 38.487 -0.019 0.000 1.140 227 N HN 0.237 nan 8.380 nan 0.000 0.501 228 P HA -0.141 nan 4.420 nan 0.000 0.223 228 P C 0.755 178.115 177.300 0.100 0.000 1.144 228 P CA 1.095 64.146 63.100 -0.082 0.000 0.783 228 P CB 0.184 31.848 31.700 -0.061 0.000 0.771 229 R N -0.158 120.384 120.500 0.071 0.000 2.317 229 R HA 0.081 4.421 4.340 0.001 0.000 0.208 229 R C 0.577 176.936 176.300 0.098 0.000 0.914 229 R CA 0.590 56.746 56.100 0.094 0.000 1.060 229 R CB -0.912 29.421 30.300 0.055 0.000 1.015 229 R HN 0.107 nan 8.270 nan 0.000 0.498 230 D N -0.994 119.465 120.400 0.097 0.000 2.408 230 D HA 0.296 4.937 4.640 0.001 0.000 0.261 230 D C 1.286 177.667 176.300 0.136 0.000 1.190 230 D CA -0.061 53.992 54.000 0.088 0.000 0.910 230 D CB 0.897 41.724 40.800 0.045 0.000 1.097 230 D HN 0.061 nan 8.370 nan 0.000 0.522 231 G N 2.758 111.683 108.800 0.209 0.000 2.475 231 G HA2 -0.228 3.732 3.960 0.001 0.000 0.220 231 G HA3 -0.228 3.732 3.960 0.001 0.000 0.220 231 G C 1.530 176.544 174.900 0.190 0.000 1.125 231 G CA 0.549 45.834 45.100 0.309 0.000 0.755 231 G HN 0.599 nan 8.290 nan 0.000 0.565 232 I N 0.396 121.029 120.570 0.105 0.000 2.439 232 I HA -0.071 4.100 4.170 0.001 0.000 0.251 232 I C 2.333 178.482 176.117 0.053 0.000 1.139 232 I CA 1.253 62.595 61.300 0.071 0.000 1.438 232 I CB -0.167 37.861 38.000 0.048 0.000 1.085 232 I HN 0.124 nan 8.210 nan 0.000 0.427 233 D N 0.733 121.157 120.400 0.041 0.000 2.117 233 D HA -0.144 4.497 4.640 0.001 0.000 0.197 233 D C 2.160 178.453 176.300 -0.013 0.000 0.987 233 D CA 1.110 55.117 54.000 0.011 0.000 0.829 233 D CB 0.226 41.027 40.800 0.001 0.000 0.961 233 D HN 0.048 nan 8.370 nan 0.000 0.460 234 V N 0.412 120.310 119.914 -0.026 0.000 2.307 234 V HA -0.205 3.916 4.120 0.001 0.000 0.245 234 V C 2.645 178.717 176.094 -0.036 0.000 1.045 234 V CA 1.251 63.487 62.300 -0.106 0.000 1.024 234 V CB -0.596 31.040 31.823 -0.311 0.000 0.651 234 V HN 0.299 nan 8.190 nan 0.000 0.449 235 L N 0.998 122.246 121.223 0.042 0.000 2.042 235 L HA -0.197 4.144 4.340 0.001 0.000 0.210 235 L C 2.742 179.628 176.870 0.025 0.000 1.076 235 L CA 2.062 56.934 54.840 0.053 0.000 0.749 235 L CB -0.665 41.443 42.059 0.083 0.000 0.893 235 L HN 0.580 nan 8.230 nan 0.000 0.432 236 S N -1.001 114.713 115.700 0.024 0.000 2.406 236 S HA -0.136 4.335 4.470 0.001 0.000 0.228 236 S C 1.899 176.494 174.600 -0.008 0.000 1.020 236 S CA 0.653 58.864 58.200 0.019 0.000 0.965 236 S CB -0.091 63.127 63.200 0.029 0.000 0.798 236 S HN 0.372 nan 8.310 nan 0.000 0.488 237 K N 0.714 121.102 120.400 -0.020 0.000 2.078 237 K HA 0.130 4.450 4.320 0.001 0.000 0.203 237 K C 1.628 178.203 176.600 -0.041 0.000 1.043 237 K CA 1.382 57.650 56.287 -0.032 0.000 0.960 237 K CB -0.007 32.468 32.500 -0.040 0.000 0.761 237 K HN 0.439 nan 8.250 nan 0.000 0.448 238 V N -2.544 117.340 119.914 -0.049 0.000 3.176 238 V HA 0.379 4.500 4.120 0.001 0.000 0.332 238 V C 0.513 176.588 176.094 -0.030 0.000 1.414 238 V CA -0.307 61.965 62.300 -0.046 0.000 1.133 238 V CB 0.273 32.057 31.823 -0.065 0.000 1.088 238 V HN 0.208 nan 8.190 nan 0.000 0.473 239 G N 0.193 108.981 108.800 -0.020 0.000 2.945 239 G HA2 0.788 4.749 3.960 0.001 0.000 0.156 239 G HA3 0.788 4.749 3.960 0.001 0.000 0.156 239 G C 0.026 174.929 174.900 0.005 0.000 1.375 239 G CA -0.317 44.788 45.100 0.007 0.000 1.039 239 G HN 1.105 nan 8.290 nan 0.000 0.586 240 G N -2.616 106.190 108.800 0.009 0.000 2.623 240 G HA2 0.433 4.393 3.960 0.001 0.000 0.290 240 G HA3 0.433 4.393 3.960 0.001 0.000 0.290 240 G C 0.129 175.004 174.900 -0.042 0.000 1.437 240 G CA -0.624 44.418 45.100 -0.096 0.000 0.798 240 G HN 0.302 nan 8.290 nan 0.000 0.488 241 F N 0.399 120.313 119.950 -0.060 0.000 2.095 241 F HA -0.125 4.402 4.527 0.001 0.000 0.298 241 F C 2.812 178.593 175.800 -0.032 0.000 1.104 241 F CA 1.539 59.504 58.000 -0.058 0.000 1.232 241 F CB 0.118 39.059 39.000 -0.098 0.000 0.987 241 F HN 0.547 nan 8.300 nan 0.000 0.475 242 D N 0.943 121.439 120.400 0.160 0.000 2.117 242 D HA -0.197 4.444 4.640 0.001 0.000 0.197 242 D C 1.975 178.336 176.300 0.101 0.000 0.987 242 D CA 1.379 55.452 54.000 0.122 0.000 0.829 242 D CB -1.095 39.789 40.800 0.141 0.000 0.961 242 D HN 0.303 nan 8.370 nan 0.000 0.460 243 L N 0.167 121.456 121.223 0.109 0.000 2.093 243 L HA -0.093 4.248 4.340 0.001 0.000 0.208 243 L C 2.697 179.603 176.870 0.062 0.000 1.085 243 L CA 0.544 55.426 54.840 0.070 0.000 0.755 243 L CB -0.285 41.812 42.059 0.064 0.000 0.904 243 L HN -0.012 nan 8.230 nan 0.000 0.435 244 V N 0.310 120.274 119.914 0.083 0.000 2.307 244 V HA -0.195 3.925 4.120 0.001 0.000 0.245 244 V C 2.657 178.780 176.094 0.048 0.000 1.045 244 V CA 2.033 64.378 62.300 0.075 0.000 1.024 244 V CB -1.186 30.705 31.823 0.113 0.000 0.651 244 V HN 0.556 nan 8.190 nan 0.000 0.449 245 G N -0.825 108.006 108.800 0.051 0.000 2.442 245 G HA2 -0.279 3.682 3.960 0.001 0.000 0.219 245 G HA3 -0.279 3.682 3.960 0.001 0.000 0.219 245 G C 1.628 176.532 174.900 0.007 0.000 1.141 245 G CA 1.099 46.209 45.100 0.017 0.000 0.763 245 G HN 0.420 nan 8.290 nan 0.000 0.554 246 M N 0.394 120.005 119.600 0.018 0.000 2.117 246 M HA -0.067 4.414 4.480 0.001 0.000 0.262 246 M C 2.790 179.087 176.300 -0.004 0.000 1.065 246 M CA 1.646 56.952 55.300 0.010 0.000 1.114 246 M CB -0.509 32.099 32.600 0.014 0.000 1.361 246 M HN 0.150 nan 8.290 nan 0.000 0.408 247 T N 0.147 114.701 114.554 0.000 0.000 2.746 247 T HA -0.104 4.246 4.350 0.001 0.000 0.267 247 T C 1.771 176.457 174.700 -0.024 0.000 1.039 247 T CA 1.581 63.675 62.100 -0.009 0.000 1.142 247 T CB -0.721 68.151 68.868 0.005 0.000 0.866 247 T HN 0.641 nan 8.240 nan 0.000 0.444 248 G N 0.814 109.601 108.800 -0.022 0.000 2.422 248 G HA2 -0.127 3.833 3.960 0.001 0.000 0.218 248 G HA3 -0.127 3.833 3.960 0.001 0.000 0.218 248 G C 1.668 176.525 174.900 -0.073 0.000 1.140 248 G CA 0.605 45.682 45.100 -0.039 0.000 0.775 248 G HN 0.435 nan 8.290 nan 0.000 0.545 249 V N 1.047 120.916 119.914 -0.075 0.000 2.358 249 V HA -0.198 3.922 4.120 0.001 0.000 0.246 249 V C 2.880 178.873 176.094 -0.168 0.000 1.047 249 V CA 2.062 64.279 62.300 -0.138 0.000 1.035 249 V CB -0.401 31.366 31.823 -0.094 0.000 0.658 249 V HN 0.378 nan 8.190 nan 0.000 0.452 250 M N -0.711 118.834 119.600 -0.092 0.000 2.159 250 M HA -0.153 4.328 4.480 0.001 0.000 0.263 250 M C 2.099 178.344 176.300 -0.091 0.000 1.063 250 M CA 1.885 57.144 55.300 -0.068 0.000 1.110 250 M CB -0.431 32.154 32.600 -0.025 0.000 1.374 250 M HN 0.263 nan 8.290 nan 0.000 0.411 251 L N -0.926 120.244 121.223 -0.089 0.000 2.109 251 L HA -0.035 4.306 4.340 0.001 0.000 0.207 251 L C 2.684 179.472 176.870 -0.138 0.000 1.086 251 L CA 1.061 55.845 54.840 -0.092 0.000 0.760 251 L CB -1.212 40.809 42.059 -0.063 0.000 0.910 251 L HN 0.388 nan 8.230 nan 0.000 0.437 252 G N -0.097 108.606 108.800 -0.161 0.000 2.404 252 G HA2 -0.221 3.740 3.960 0.001 0.000 0.215 252 G HA3 -0.221 3.740 3.960 0.001 0.000 0.215 252 G C 1.796 176.539 174.900 -0.262 0.000 1.174 252 G CA 0.792 45.773 45.100 -0.198 0.000 0.780 252 G HN 0.430 nan 8.290 nan 0.000 0.537 253 A N 1.170 123.792 122.820 -0.331 0.000 1.902 253 A HA 0.272 4.593 4.320 0.001 0.000 0.217 253 A C 2.810 180.201 177.584 -0.321 0.000 1.181 253 A CA 2.252 54.105 52.037 -0.305 0.000 0.623 253 A CB -0.788 18.066 19.000 -0.244 0.000 0.818 253 A HN 0.788 nan 8.150 nan 0.000 0.443 254 A N -0.123 122.470 122.820 -0.379 0.000 1.902 254 A HA -0.159 4.162 4.320 0.001 0.000 0.217 254 A C 2.175 179.396 177.584 -0.605 0.000 1.181 254 A CA 2.142 53.741 52.037 -0.729 0.000 0.623 254 A CB -0.428 18.371 19.000 -0.334 0.000 0.818 254 A HN 0.480 nan 8.150 nan 0.000 0.443 255 R N -0.312 119.999 120.500 -0.314 0.000 2.092 255 R HA -0.069 4.271 4.340 0.001 0.000 0.231 255 R C 1.427 177.616 176.300 -0.186 0.000 1.119 255 R CA 2.123 58.101 56.100 -0.204 0.000 0.970 255 R CB -1.317 28.902 30.300 -0.135 0.000 0.864 255 R HN 0.433 nan 8.270 nan 0.000 0.440 256 c N 0.465 118.951 118.600 -0.189 0.000 2.578 256 c HA 0.400 4.970 4.570 0.001 0.000 0.285 256 c C 1.090 175.115 174.090 -0.109 0.000 1.297 256 c CA 0.250 56.512 56.329 -0.111 0.000 1.690 256 c CB -1.150 41.325 42.510 -0.058 0.000 1.773 256 c HN 0.771 nan 8.230 nan 0.000 0.594 257 G N 1.257 109.904 108.800 -0.256 0.000 2.249 257 G HA2 -0.254 3.706 3.960 0.001 0.000 0.273 257 G HA3 -0.254 3.706 3.960 0.001 0.000 0.273 257 G C -0.196 174.713 174.900 0.014 0.000 1.036 257 G CA 0.291 45.273 45.100 -0.197 0.000 0.824 257 G HN 0.558 nan 8.290 nan 0.000 0.504 258 L N 0.360 121.565 121.223 -0.031 0.000 2.319 258 L HA 0.659 5.000 4.340 0.001 0.000 0.267 258 L C -1.805 175.222 176.870 0.262 0.000 1.011 258 L CA -2.700 52.240 54.840 0.166 0.000 0.818 258 L CB 2.345 44.548 42.059 0.240 0.000 1.316 258 L HN -0.073 nan 8.230 nan 0.000 0.432 259 P HA 0.222 nan 4.420 nan 0.000 0.282 259 P C -1.315 176.145 177.300 0.266 0.000 1.249 259 P CA -0.296 62.956 63.100 0.253 0.000 0.806 259 P CB 1.791 33.590 31.700 0.165 0.000 0.984 260 V N 3.615 123.666 119.914 0.229 0.000 2.531 260 V HA 0.323 4.443 4.120 0.001 0.000 0.301 260 V C 0.337 176.533 176.094 0.171 0.000 1.034 260 V CA -0.768 61.661 62.300 0.215 0.000 0.865 260 V CB 1.783 33.698 31.823 0.153 0.000 0.995 260 V HN 0.416 nan 8.190 nan 0.000 0.424 261 L N 5.269 126.595 121.223 0.170 0.000 2.265 261 L HA 0.467 4.807 4.340 0.001 0.000 0.288 261 L C 0.033 176.993 176.870 0.149 0.000 1.058 261 L CA -0.200 54.736 54.840 0.159 0.000 0.809 261 L CB 1.124 43.276 42.059 0.156 0.000 1.179 261 L HN 0.493 nan 8.230 nan 0.000 0.429 262 L N 2.411 123.721 121.223 0.145 0.000 2.475 262 L HA 0.143 4.484 4.340 0.001 0.000 0.250 262 L C 0.351 177.316 176.870 0.158 0.000 1.224 262 L CA 0.178 55.099 54.840 0.135 0.000 0.821 262 L CB 0.596 42.747 42.059 0.153 0.000 1.141 262 L HN 0.650 nan 8.230 nan 0.000 0.494 263 D N -0.857 119.612 120.400 0.115 0.000 3.435 263 D HA 0.323 4.963 4.640 0.001 0.000 0.209 263 D C 0.290 176.610 176.300 0.033 0.000 1.157 263 D CA 0.386 54.487 54.000 0.167 0.000 1.322 263 D CB 0.245 41.117 40.800 0.119 0.000 0.924 263 D HN 0.502 nan 8.370 nan 0.000 0.180 264 G N -1.001 107.734 108.800 -0.109 0.000 2.940 264 G HA2 0.192 4.153 3.960 0.001 0.000 0.164 264 G HA3 0.192 4.153 3.960 0.001 0.000 0.164 264 G C 0.584 174.807 174.900 -1.127 0.000 1.326 264 G CA -0.243 44.551 45.100 -0.510 0.000 1.020 264 G HN 0.380 nan 8.290 nan 0.000 0.586 265 F N -0.087 119.321 119.950 -0.902 0.000 2.087 265 F HA -0.173 4.354 4.527 0.001 0.000 0.299 265 F C 2.475 178.028 175.800 -0.411 0.000 1.100 265 F CA 1.301 58.888 58.000 -0.688 0.000 1.226 265 F CB 0.151 39.023 39.000 -0.213 0.000 0.983 265 F HN -0.001 nan 8.300 nan 0.000 0.479 266 L N 0.167 121.206 121.223 -0.307 0.000 2.046 266 L HA -0.203 4.138 4.340 0.001 0.000 0.208 266 L C 2.801 179.518 176.870 -0.254 0.000 1.077 266 L CA 2.096 56.782 54.840 -0.256 0.000 0.747 266 L CB -2.198 39.813 42.059 -0.079 0.000 0.896 266 L HN 0.370 nan 8.230 nan 0.000 0.432 267 S N -1.321 114.227 115.700 -0.254 0.000 2.423 267 S HA -0.186 4.284 4.470 0.001 0.000 0.231 267 S C 2.083 176.640 174.600 -0.072 0.000 1.014 267 S CA 0.647 58.765 58.200 -0.137 0.000 0.965 267 S CB -0.766 62.384 63.200 -0.084 0.000 0.785 267 S HN 0.489 nan 8.310 nan 0.000 0.495 268 Y N 2.040 122.232 120.300 -0.180 0.000 2.145 268 Y HA -0.108 4.443 4.550 0.001 0.000 0.286 268 Y C 3.221 178.987 175.900 -0.223 0.000 1.145 268 Y CA 0.704 58.681 58.100 -0.204 0.000 1.148 268 Y CB -0.552 37.766 38.460 -0.236 0.000 0.981 268 Y HN 0.295 nan 8.280 nan 0.000 0.507 269 S N 0.432 116.033 115.700 -0.165 0.000 2.353 269 S HA -0.290 4.180 4.470 0.001 0.000 0.222 269 S C 2.305 176.873 174.600 -0.053 0.000 1.035 269 S CA 1.227 59.348 58.200 -0.132 0.000 1.025 269 S CB -0.675 62.402 63.200 -0.204 0.000 0.902 269 S HN 0.536 nan 8.310 nan 0.000 0.440 270 A N 1.397 124.183 122.820 -0.057 0.000 1.933 270 A HA 0.084 4.405 4.320 0.001 0.000 0.218 270 A C 2.333 179.883 177.584 -0.056 0.000 1.175 270 A CA 1.769 53.788 52.037 -0.030 0.000 0.628 270 A CB -1.019 17.970 19.000 -0.020 0.000 0.814 270 A HN 0.534 nan 8.150 nan 0.000 0.444 271 A N -0.443 122.346 122.820 -0.052 0.000 1.969 271 A HA 0.040 4.360 4.320 0.001 0.000 0.218 271 A C 2.139 179.633 177.584 -0.150 0.000 1.169 271 A CA 1.309 53.308 52.037 -0.063 0.000 0.635 271 A CB -0.503 18.489 19.000 -0.014 0.000 0.810 271 A HN 0.471 nan 8.150 nan 0.000 0.445 272 L N -0.820 120.273 121.223 -0.216 0.000 2.046 272 L HA -0.195 4.146 4.340 0.001 0.000 0.208 272 L C 3.129 179.554 176.870 -0.743 0.000 1.077 272 L CA 1.084 55.658 54.840 -0.443 0.000 0.747 272 L CB -0.561 41.228 42.059 -0.449 0.000 0.896 272 L HN 0.439 nan 8.230 nan 0.000 0.432 273 A N 0.060 122.530 122.820 -0.584 0.000 1.877 273 A HA -0.209 4.112 4.320 0.001 0.000 0.216 273 A C 2.536 179.998 177.584 -0.204 0.000 1.186 273 A CA 1.869 53.682 52.037 -0.373 0.000 0.620 273 A CB -0.834 18.187 19.000 0.034 0.000 0.822 273 A HN 0.406 nan 8.150 nan 0.000 0.443 274 A N -0.979 121.759 122.820 -0.138 0.000 1.883 274 A HA -0.218 4.103 4.320 0.001 0.000 0.217 274 A C 2.300 179.830 177.584 -0.090 0.000 1.186 274 A CA 1.831 53.819 52.037 -0.081 0.000 0.624 274 A CB -1.351 17.616 19.000 -0.054 0.000 0.822 274 A HN 0.629 nan 8.150 nan 0.000 0.444 275 C N -1.342 117.881 119.300 -0.129 0.000 2.432 275 C HA -0.030 4.430 4.460 0.001 0.000 0.280 275 C C 2.799 177.723 174.990 -0.110 0.000 1.353 275 C CA 1.296 60.252 59.018 -0.105 0.000 1.766 275 C CB -0.985 26.687 27.740 -0.113 0.000 1.924 275 C HN 0.772 nan 8.230 nan 0.000 0.509 276 Q N 1.099 120.792 119.800 -0.179 0.000 2.083 276 Q HA 0.006 4.346 4.340 0.001 0.000 0.198 276 Q C 1.867 177.849 176.000 -0.030 0.000 0.969 276 Q CA 1.672 57.407 55.803 -0.112 0.000 0.838 276 Q CB -0.359 28.285 28.738 -0.157 0.000 0.900 276 Q HN 0.655 nan 8.270 nan 0.000 0.436 277 I N -0.205 120.347 120.570 -0.030 0.000 2.252 277 I HA -0.064 4.106 4.170 0.001 0.000 0.245 277 I C 0.379 176.494 176.117 -0.004 0.000 1.102 277 I CA 0.870 62.170 61.300 0.000 0.000 1.385 277 I CB 0.002 38.003 38.000 0.002 0.000 1.064 277 I HN 0.179 nan 8.210 nan 0.000 0.414 278 A N -0.083 122.729 122.820 -0.013 0.000 2.599 278 A HA 0.477 4.798 4.320 0.001 0.000 0.281 278 A C -2.190 175.393 177.584 -0.002 0.000 1.137 278 A CA -0.883 51.153 52.037 -0.003 0.000 0.767 278 A CB 0.483 19.483 19.000 -0.000 0.000 1.266 278 A HN -0.109 nan 8.150 nan 0.000 0.420 279 P HA -0.125 nan 4.420 nan 0.000 0.221 279 P C 1.605 178.915 177.300 0.018 0.000 1.145 279 P CA 1.747 64.845 63.100 -0.003 0.000 0.795 279 P CB 0.334 32.032 31.700 -0.004 0.000 0.775 280 A N -0.801 122.041 122.820 0.037 0.000 2.178 280 A HA -0.097 4.224 4.320 0.001 0.000 0.218 280 A C 2.087 179.762 177.584 0.152 0.000 1.157 280 A CA 1.133 53.216 52.037 0.077 0.000 0.689 280 A CB -1.412 17.635 19.000 0.080 0.000 0.787 280 A HN 0.068 nan 8.150 nan 0.000 0.465 281 V N -0.400 119.582 119.914 0.113 0.000 2.591 281 V HA -0.160 3.960 4.120 0.001 0.000 0.249 281 V C 2.531 178.726 176.094 0.169 0.000 1.053 281 V CA 1.830 64.231 62.300 0.168 0.000 1.068 281 V CB -0.696 31.165 31.823 0.062 0.000 0.689 281 V HN 0.627 nan 8.190 nan 0.000 0.462 282 R N 1.618 122.155 120.500 0.062 0.000 2.134 282 R HA -0.181 4.159 4.340 0.001 0.000 0.248 282 R C -0.308 175.978 176.300 -0.024 0.000 1.143 282 R CA 2.379 58.484 56.100 0.010 0.000 0.957 282 R CB -1.944 28.342 30.300 -0.023 0.000 0.867 282 R HN 0.375 nan 8.270 nan 0.000 0.441 283 P HA -0.105 nan 4.420 nan 0.000 0.223 283 P C 0.238 177.317 177.300 -0.370 0.000 1.144 283 P CA 1.197 64.135 63.100 -0.270 0.000 0.783 283 P CB -0.082 31.375 31.700 -0.405 0.000 0.771 284 Y N -1.744 118.562 120.300 0.010 0.000 2.478 284 Y HA 0.167 4.718 4.550 0.001 0.000 0.261 284 Y C 1.184 177.106 175.900 0.037 0.000 1.127 284 Y CA -0.230 57.885 58.100 0.025 0.000 1.288 284 Y CB -0.328 38.146 38.460 0.022 0.000 1.084 284 Y HN -0.159 nan 8.280 nan 0.000 0.530 285 L N 1.771 123.069 121.223 0.124 0.000 2.349 285 L HA 0.323 4.663 4.340 0.001 0.000 0.275 285 L C -0.494 176.421 176.870 0.075 0.000 1.115 285 L CA -0.092 54.804 54.840 0.094 0.000 0.820 285 L CB 0.939 43.029 42.059 0.052 0.000 1.135 285 L HN 0.009 nan 8.230 nan 0.000 0.445 286 I N 4.777 125.408 120.570 0.103 0.000 2.439 286 I HA 0.325 4.496 4.170 0.001 0.000 0.285 286 I C -2.185 174.006 176.117 0.123 0.000 1.021 286 I CA -1.979 59.397 61.300 0.128 0.000 1.091 286 I CB 2.430 40.540 38.000 0.183 0.000 1.242 286 I HN 0.376 nan 8.210 nan 0.000 0.439 287 P HA 0.147 nan 4.420 nan 0.000 0.274 287 P C -0.105 177.277 177.300 0.137 0.000 1.237 287 P CA -0.121 62.984 63.100 0.008 0.000 0.793 287 P CB 1.752 33.343 31.700 -0.182 0.000 0.977 288 S N 0.722 116.540 115.700 0.196 0.000 3.226 288 S HA 0.136 4.607 4.470 0.001 0.000 0.195 288 S C 0.868 175.676 174.600 0.348 0.000 0.793 288 S CA -0.110 58.285 58.200 0.324 0.000 0.816 288 S CB -0.647 62.752 63.200 0.330 0.000 0.847 288 S HN 0.760 nan 8.310 nan 0.000 0.630 289 H N -0.134 119.046 119.070 0.183 0.000 2.754 289 H HA 0.636 5.192 4.556 0.001 0.000 0.352 289 H C -1.871 173.571 175.328 0.191 0.000 1.213 289 H CA -1.309 54.854 56.048 0.192 0.000 1.244 289 H CB 0.809 30.677 29.762 0.177 0.000 1.843 289 H HN 0.363 nan 8.280 nan 0.000 0.587 290 F N 1.890 121.797 119.950 -0.073 0.000 2.308 290 F HA 0.251 4.778 4.527 0.001 0.000 0.370 290 F C 0.606 176.355 175.800 -0.085 0.000 1.100 290 F CA -0.489 57.400 58.000 -0.184 0.000 1.108 290 F CB 0.742 39.464 39.000 -0.464 0.000 1.293 290 F HN 0.608 nan 8.300 nan 0.000 0.478 291 S N 3.838 119.619 115.700 0.135 0.000 2.558 291 S HA 0.298 4.769 4.470 0.001 0.000 0.288 291 S C 1.241 176.014 174.600 0.288 0.000 1.318 291 S CA 0.141 58.451 58.200 0.184 0.000 1.056 291 S CB 0.792 64.040 63.200 0.079 0.000 0.853 291 S HN 0.832 nan 8.310 nan 0.000 0.505 292 A N 3.203 126.134 122.820 0.184 0.000 2.235 292 A HA 0.198 4.518 4.320 0.001 0.000 0.208 292 A C 0.723 178.327 177.584 0.034 0.000 1.172 292 A CA 0.170 52.271 52.037 0.106 0.000 0.786 292 A CB -0.405 18.639 19.000 0.072 0.000 0.804 292 A HN 0.861 nan 8.150 nan 0.000 0.479 293 E N 0.440 120.633 120.200 -0.013 0.000 2.392 293 E HA 0.126 4.477 4.350 0.001 0.000 0.264 293 E C 1.137 177.619 176.600 -0.196 0.000 1.024 293 E CA 0.102 56.372 56.400 -0.216 0.000 0.903 293 E CB 0.658 30.045 29.700 -0.522 0.000 0.963 293 E HN 0.302 nan 8.360 nan 0.000 0.432 294 K N 2.710 122.978 120.400 -0.219 0.000 2.059 294 K HA -0.171 4.149 4.320 0.001 0.000 0.212 294 K C 1.434 177.986 176.600 -0.080 0.000 1.050 294 K CA 1.785 58.000 56.287 -0.121 0.000 0.927 294 K CB -0.427 32.005 32.500 -0.114 0.000 0.714 294 K HN 0.654 nan 8.250 nan 0.000 0.447 295 G N -0.643 108.040 108.800 -0.195 0.000 2.956 295 G HA2 0.021 3.982 3.960 0.001 0.000 0.207 295 G HA3 0.021 3.982 3.960 0.001 0.000 0.207 295 G C 1.224 176.299 174.900 0.292 0.000 1.162 295 G CA 0.516 45.655 45.100 0.065 0.000 0.796 295 G HN 0.415 nan 8.290 nan 0.000 0.527 296 A N 1.102 124.063 122.820 0.235 0.000 1.883 296 A HA 0.013 4.334 4.320 0.001 0.000 0.217 296 A C 2.732 180.351 177.584 0.060 0.000 1.186 296 A CA 2.568 54.808 52.037 0.337 0.000 0.624 296 A CB -0.779 18.431 19.000 0.350 0.000 0.822 296 A HN 0.524 nan 8.150 nan 0.000 0.444 297 R N -0.032 120.578 120.500 0.182 0.000 2.096 297 R HA -0.091 4.250 4.340 0.001 0.000 0.240 297 R C 2.097 178.440 176.300 0.072 0.000 1.139 297 R CA 1.913 58.116 56.100 0.172 0.000 0.952 297 R CB -1.506 28.953 30.300 0.265 0.000 0.854 297 R HN 0.666 nan 8.270 nan 0.000 0.436 298 I N 0.463 121.105 120.570 0.119 0.000 2.179 298 I HA -0.198 3.972 4.170 0.001 0.000 0.242 298 I C 3.137 179.345 176.117 0.153 0.000 1.088 298 I CA 1.314 62.706 61.300 0.153 0.000 1.357 298 I CB -0.457 37.626 38.000 0.139 0.000 1.051 298 I HN 0.481 nan 8.210 nan 0.000 0.409 299 A N 0.960 123.837 122.820 0.095 0.000 1.908 299 A HA -0.188 4.133 4.320 0.001 0.000 0.218 299 A C 2.299 179.807 177.584 -0.126 0.000 1.181 299 A CA 1.572 53.621 52.037 0.021 0.000 0.627 299 A CB -0.939 18.114 19.000 0.088 0.000 0.818 299 A HN 0.400 nan 8.150 nan 0.000 0.445 300 L N -0.972 120.063 121.223 -0.313 0.000 2.141 300 L HA -0.165 4.176 4.340 0.001 0.000 0.209 300 L C 3.063 179.805 176.870 -0.214 0.000 1.094 300 L CA 0.866 55.446 54.840 -0.433 0.000 0.763 300 L CB -0.483 41.174 42.059 -0.669 0.000 0.908 300 L HN 0.452 nan 8.230 nan 0.000 0.437 301 A N -0.860 121.902 122.820 -0.098 0.000 1.902 301 A HA -0.217 4.104 4.320 0.001 0.000 0.217 301 A C 2.070 179.576 177.584 -0.129 0.000 1.181 301 A CA 1.304 53.290 52.037 -0.085 0.000 0.623 301 A CB -0.774 18.203 19.000 -0.038 0.000 0.818 301 A HN 0.446 nan 8.150 nan 0.000 0.443 302 H N -1.001 118.023 119.070 -0.077 0.000 2.546 302 H HA 0.114 4.670 4.556 0.001 0.000 0.277 302 H C 1.335 176.609 175.328 -0.091 0.000 1.004 302 H CA 0.979 56.990 56.048 -0.062 0.000 1.231 302 H CB 0.115 29.857 29.762 -0.033 0.000 1.382 302 H HN 0.384 nan 8.280 nan 0.000 0.580 303 L N -0.100 121.098 121.223 -0.042 0.000 2.585 303 L HA 0.037 4.378 4.340 0.001 0.000 0.226 303 L C 0.576 177.383 176.870 -0.105 0.000 1.113 303 L CA -0.039 54.747 54.840 -0.090 0.000 0.876 303 L CB 0.382 42.357 42.059 -0.140 0.000 1.072 303 L HN -0.031 nan 8.230 nan 0.000 0.468 304 S N 0.790 116.422 115.700 -0.113 0.000 3.706 304 S HA -0.192 4.278 4.470 0.001 0.000 0.363 304 S C 0.041 174.569 174.600 -0.119 0.000 0.999 304 S CA 0.827 58.962 58.200 -0.107 0.000 1.143 304 S CB -1.309 61.840 63.200 -0.085 0.000 0.902 304 S HN 0.373 nan 8.310 nan 0.000 0.476 305 M N 0.721 120.223 119.600 -0.163 0.000 2.535 305 M HA 0.577 5.058 4.480 0.001 0.000 0.314 305 M C 0.018 176.190 176.300 -0.213 0.000 1.153 305 M CA -0.070 55.115 55.300 -0.192 0.000 0.924 305 M CB 2.154 34.614 32.600 -0.234 0.000 1.710 305 M HN 0.308 nan 8.290 nan 0.000 0.451 306 E N 2.826 122.907 120.200 -0.198 0.000 2.267 306 E HA 0.579 4.930 4.350 0.001 0.000 0.248 306 E C -2.982 173.482 176.600 -0.227 0.000 0.899 306 E CA -1.936 54.379 56.400 -0.141 0.000 0.764 306 E CB 0.662 30.327 29.700 -0.059 0.000 1.227 306 E HN 0.361 nan 8.360 nan 0.000 0.421 307 P HA 0.102 nan 4.420 nan 0.000 0.268 307 P C -0.045 177.248 177.300 -0.013 0.000 1.208 307 P CA 0.035 63.052 63.100 -0.138 0.000 0.777 307 P CB 0.478 32.165 31.700 -0.022 0.000 0.875 308 Y N 0.269 120.694 120.300 0.209 0.000 2.397 308 Y HA 0.128 4.678 4.550 0.001 0.000 0.292 308 Y C 0.807 176.867 175.900 0.267 0.000 1.115 308 Y CA 0.593 58.811 58.100 0.198 0.000 1.208 308 Y CB -0.106 38.437 38.460 0.138 0.000 1.046 308 Y HN 0.145 nan 8.280 nan 0.000 0.552 309 L N 0.282 121.787 121.223 0.471 0.000 2.307 309 L HA 0.316 4.656 4.340 0.001 0.000 0.284 309 L C -1.156 176.029 176.870 0.526 0.000 1.023 309 L CA -1.036 54.067 54.840 0.438 0.000 0.810 309 L CB 0.891 43.151 42.059 0.335 0.000 1.231 309 L HN 0.057 nan 8.230 nan 0.000 0.423 310 H N 5.167 124.355 119.070 0.196 0.000 2.632 310 H HA 0.402 4.959 4.556 0.001 0.000 0.258 310 H C 0.247 175.653 175.328 0.131 0.000 1.278 310 H CA -0.340 55.806 56.048 0.163 0.000 1.352 310 H CB 0.828 30.631 29.762 0.069 0.000 1.418 310 H HN 0.385 nan 8.280 nan 0.000 0.513 311 M N 0.750 120.490 119.600 0.233 0.000 2.313 311 M HA 0.306 4.786 4.480 0.001 0.000 0.273 311 M C 1.134 177.509 176.300 0.126 0.000 1.049 311 M CA 0.099 55.490 55.300 0.153 0.000 1.004 311 M CB -0.231 32.433 32.600 0.108 0.000 1.461 311 M HN 0.625 nan 8.290 nan 0.000 0.514 312 A N 1.131 124.037 122.820 0.143 0.000 2.798 312 A HA -0.227 4.093 4.320 0.001 0.000 0.282 312 A C 0.384 178.042 177.584 0.123 0.000 1.464 312 A CA 0.826 52.929 52.037 0.111 0.000 0.844 312 A CB -2.224 16.814 19.000 0.064 0.000 1.006 312 A HN 0.554 nan 8.150 nan 0.000 0.577 313 M N -0.843 118.863 119.600 0.177 0.000 2.255 313 M HA 0.466 4.947 4.480 0.001 0.000 0.336 313 M C 1.308 177.721 176.300 0.188 0.000 1.135 313 M CA 0.673 56.049 55.300 0.128 0.000 1.145 313 M CB 0.683 33.277 32.600 -0.009 0.000 1.473 313 M HN 0.505 nan 8.290 nan 0.000 0.462 314 R N 1.724 122.296 120.500 0.119 0.000 2.470 314 R HA 0.165 4.505 4.340 0.001 0.000 0.354 314 R C -0.417 175.928 176.300 0.076 0.000 1.058 314 R CA -0.254 55.913 56.100 0.111 0.000 1.183 314 R CB -0.421 29.921 30.300 0.070 0.000 1.398 314 R HN 0.624 nan 8.270 nan 0.000 0.679 315 L N 0.402 121.666 121.223 0.069 0.000 2.221 315 L HA 0.476 4.817 4.340 0.001 0.000 0.202 315 L C 0.938 177.841 176.870 0.056 0.000 1.074 315 L CA 2.225 57.094 54.840 0.049 0.000 0.795 315 L CB 0.097 42.173 42.059 0.029 0.000 0.960 315 L HN 0.608 nan 8.230 nan 0.000 0.458 316 G N -0.443 108.397 108.800 0.067 0.000 2.508 316 G HA2 -0.250 3.710 3.960 0.001 0.000 0.220 316 G HA3 -0.250 3.710 3.960 0.001 0.000 0.220 316 G C 0.268 175.201 174.900 0.055 0.000 1.287 316 G CA 0.038 45.178 45.100 0.066 0.000 0.916 316 G HN 0.454 nan 8.290 nan 0.000 0.574 317 E N -1.690 118.543 120.200 0.054 0.000 3.975 317 E HA -0.244 4.107 4.350 0.001 0.000 0.342 317 E C 1.606 178.241 176.600 0.059 0.000 0.677 317 E CA 2.025 58.457 56.400 0.052 0.000 1.238 317 E CB -1.579 28.147 29.700 0.044 0.000 1.665 317 E HN 2.779 nan 8.360 nan 0.000 0.429 318 G N -0.168 108.671 108.800 0.064 0.000 2.141 318 G HA2 -0.357 3.604 3.960 0.001 0.000 0.231 318 G HA3 -0.357 3.604 3.960 0.001 0.000 0.231 318 G C 0.866 175.802 174.900 0.061 0.000 0.984 318 G CA 1.139 46.284 45.100 0.076 0.000 0.660 318 G HN 0.768 nan 8.290 nan 0.000 0.525 319 S N -0.367 115.353 115.700 0.035 0.000 2.370 319 S HA 0.059 4.530 4.470 0.001 0.000 0.226 319 S C 2.492 177.068 174.600 -0.040 0.000 1.033 319 S CA 1.835 60.034 58.200 -0.001 0.000 1.011 319 S CB -0.746 62.443 63.200 -0.019 0.000 0.852 319 S HN 1.550 nan 8.310 nan 0.000 0.457 320 G N 1.398 110.142 108.800 -0.094 0.000 2.408 320 G HA2 0.145 4.105 3.960 0.001 0.000 0.217 320 G HA3 0.145 4.105 3.960 0.001 0.000 0.217 320 G C 1.650 176.595 174.900 0.075 0.000 1.150 320 G CA 0.735 45.726 45.100 -0.181 0.000 0.776 320 G HN 0.765 nan 8.290 nan 0.000 0.542 321 A N 1.358 124.252 122.820 0.123 0.000 1.883 321 A HA 0.213 4.534 4.320 0.001 0.000 0.217 321 A C 2.825 180.469 177.584 0.100 0.000 1.186 321 A CA 2.374 54.493 52.037 0.136 0.000 0.624 321 A CB -0.872 18.206 19.000 0.130 0.000 0.822 321 A HN 0.777 nan 8.150 nan 0.000 0.444 322 A N -0.851 122.012 122.820 0.071 0.000 1.933 322 A HA -0.025 4.296 4.320 0.001 0.000 0.218 322 A C 2.087 179.698 177.584 0.045 0.000 1.175 322 A CA 1.679 53.748 52.037 0.054 0.000 0.628 322 A CB -0.563 18.462 19.000 0.042 0.000 0.814 322 A HN 0.619 nan 8.150 nan 0.000 0.444 323 L N -0.706 120.540 121.223 0.038 0.000 2.201 323 L HA 0.016 4.356 4.340 0.001 0.000 0.212 323 L C 2.381 179.287 176.870 0.059 0.000 1.105 323 L CA 1.807 56.668 54.840 0.035 0.000 0.775 323 L CB -0.376 41.689 42.059 0.010 0.000 0.913 323 L HN 0.330 nan 8.230 nan 0.000 0.440 324 A N -1.854 121.019 122.820 0.087 0.000 2.238 324 A HA 0.054 4.375 4.320 0.001 0.000 0.210 324 A C 2.117 179.739 177.584 0.063 0.000 1.179 324 A CA 0.404 52.502 52.037 0.103 0.000 0.827 324 A CB -0.379 18.732 19.000 0.185 0.000 0.856 324 A HN 0.412 nan 8.150 nan 0.000 0.488 325 M N -0.057 119.575 119.600 0.054 0.000 2.108 325 M HA -0.114 4.367 4.480 0.001 0.000 0.261 325 M C -0.763 175.545 176.300 0.013 0.000 1.066 325 M CA 1.839 57.159 55.300 0.034 0.000 1.107 325 M CB -1.127 31.491 32.600 0.029 0.000 1.356 325 M HN 0.146 nan 8.290 nan 0.000 0.406 326 P HA -0.106 nan 4.420 nan 0.000 0.220 326 P C 1.238 178.531 177.300 -0.012 0.000 1.148 326 P CA 1.205 64.307 63.100 0.004 0.000 0.803 326 P CB -0.146 31.560 31.700 0.009 0.000 0.782 327 I N -1.518 119.036 120.570 -0.027 0.000 2.286 327 I HA -0.176 3.995 4.170 0.001 0.000 0.245 327 I C 2.100 178.163 176.117 -0.090 0.000 1.104 327 I CA 1.180 62.431 61.300 -0.081 0.000 1.397 327 I CB -0.703 37.207 38.000 -0.151 0.000 1.072 327 I HN -0.174 nan 8.210 nan 0.000 0.417 328 V N 0.965 120.843 119.914 -0.060 0.000 2.287 328 V HA -0.278 3.843 4.120 0.001 0.000 0.248 328 V C 2.326 178.411 176.094 -0.017 0.000 1.053 328 V CA 1.917 64.194 62.300 -0.038 0.000 1.027 328 V CB -0.738 31.083 31.823 -0.002 0.000 0.646 328 V HN 0.445 nan 8.190 nan 0.000 0.447 329 E N 0.290 120.486 120.200 -0.007 0.000 2.153 329 E HA -0.185 4.166 4.350 0.001 0.000 0.194 329 E C 2.302 178.915 176.600 0.021 0.000 0.988 329 E CA 1.198 57.603 56.400 0.008 0.000 0.811 329 E CB -0.303 29.399 29.700 0.005 0.000 0.746 329 E HN 0.626 nan 8.360 nan 0.000 0.466 330 A N 1.553 124.376 122.820 0.005 0.000 1.930 330 A HA -0.076 4.244 4.320 0.001 0.000 0.217 330 A C 2.404 180.006 177.584 0.031 0.000 1.175 330 A CA 1.516 53.561 52.037 0.013 0.000 0.627 330 A CB -0.502 18.493 19.000 -0.010 0.000 0.815 330 A HN 0.287 nan 8.150 nan 0.000 0.443 331 A N -0.960 121.867 122.820 0.013 0.000 1.933 331 A HA -0.159 4.162 4.320 0.001 0.000 0.218 331 A C 2.279 179.920 177.584 0.095 0.000 1.175 331 A CA 1.689 53.747 52.037 0.035 0.000 0.628 331 A CB -1.192 17.806 19.000 -0.004 0.000 0.814 331 A HN 0.604 nan 8.150 nan 0.000 0.444 332 C N -1.115 118.242 119.300 0.096 0.000 2.446 332 C HA 0.128 4.589 4.460 0.001 0.000 0.277 332 C C 3.304 178.476 174.990 0.304 0.000 1.275 332 C CA 0.608 59.740 59.018 0.190 0.000 1.727 332 C CB -1.296 26.529 27.740 0.141 0.000 2.010 332 C HN 0.707 nan 8.230 nan 0.000 0.486 333 A N 0.524 123.454 122.820 0.182 0.000 1.902 333 A HA -0.229 4.091 4.320 0.001 0.000 0.217 333 A C 2.215 179.897 177.584 0.163 0.000 1.181 333 A CA 1.997 54.131 52.037 0.162 0.000 0.623 333 A CB -0.743 18.310 19.000 0.088 0.000 0.818 333 A HN 0.658 nan 8.150 nan 0.000 0.443 334 M N -1.659 118.022 119.600 0.135 0.000 2.065 334 M HA -0.162 4.319 4.480 0.001 0.000 0.259 334 M C 2.112 178.488 176.300 0.127 0.000 1.069 334 M CA 2.431 57.794 55.300 0.106 0.000 1.110 334 M CB -0.366 32.287 32.600 0.088 0.000 1.328 334 M HN 0.408 nan 8.290 nan 0.000 0.405 335 F N 0.622 120.579 119.950 0.012 0.000 2.095 335 F HA -0.292 4.235 4.527 0.000 0.000 0.298 335 F C 2.296 178.048 175.800 -0.079 0.000 1.104 335 F CA 2.088 60.056 58.000 -0.054 0.000 1.232 335 F CB -0.332 38.539 39.000 -0.215 0.000 0.987 335 F HN 0.324 nan 8.300 nan 0.000 0.475 336 H N -1.060 118.174 119.070 0.273 0.000 2.486 336 H HA 0.119 4.676 4.556 0.001 0.000 0.287 336 H C 1.390 176.765 175.328 0.078 0.000 1.010 336 H CA 1.411 57.557 56.048 0.164 0.000 1.324 336 H CB -0.357 29.511 29.762 0.178 0.000 1.446 336 H HN 0.439 nan 8.280 nan 0.000 0.537 337 N N -0.011 118.800 118.700 0.184 0.000 2.356 337 N HA 0.078 4.819 4.740 0.001 0.000 0.178 337 N C 0.349 175.889 175.510 0.050 0.000 1.075 337 N CA -0.187 52.924 53.050 0.102 0.000 0.889 337 N CB 0.704 39.244 38.487 0.088 0.000 0.999 337 N HN 0.057 nan 8.380 nan 0.000 0.464 338 M N 1.117 120.734 119.600 0.029 0.000 2.240 338 M HA 0.146 4.626 4.480 0.001 0.000 0.333 338 M C 1.003 177.282 176.300 -0.036 0.000 1.110 338 M CA -0.216 55.078 55.300 -0.010 0.000 1.173 338 M CB 0.717 33.298 32.600 -0.033 0.000 1.458 338 M HN 0.075 nan 8.290 nan 0.000 0.458 339 G N 1.362 110.138 108.800 -0.041 0.000 2.588 339 G HA2 0.392 4.352 3.960 0.001 0.000 0.281 339 G HA3 0.392 4.352 3.960 0.001 0.000 0.281 339 G C -0.914 173.932 174.900 -0.090 0.000 1.236 339 G CA -0.596 44.474 45.100 -0.051 0.000 0.969 339 G HN 0.741 nan 8.290 nan 0.000 0.504 340 E N -0.341 119.806 120.200 -0.089 0.000 2.195 340 E HA 0.291 4.641 4.350 0.001 0.000 0.271 340 E C 0.970 177.521 176.600 -0.081 0.000 0.923 340 E CA -0.714 55.617 56.400 -0.116 0.000 0.790 340 E CB 2.563 32.184 29.700 -0.131 0.000 1.155 340 E HN 0.282 nan 8.360 nan 0.000 0.402 341 L N 1.471 122.643 121.223 -0.084 0.000 2.013 341 L HA -0.294 4.046 4.340 0.001 0.000 0.212 341 L C 2.393 179.234 176.870 -0.048 0.000 1.073 341 L CA 1.915 56.719 54.840 -0.060 0.000 0.753 341 L CB -0.516 41.508 42.059 -0.059 0.000 0.890 341 L HN 0.723 nan 8.230 nan 0.000 0.432 342 A N -0.115 122.674 122.820 -0.052 0.000 1.940 342 A HA -0.201 4.120 4.320 0.001 0.000 0.219 342 A C 2.455 180.019 177.584 -0.032 0.000 1.176 342 A CA 1.786 53.799 52.037 -0.039 0.000 0.631 342 A CB -0.763 18.214 19.000 -0.040 0.000 0.814 342 A HN 0.433 nan 8.150 nan 0.000 0.446 343 A N -1.222 121.576 122.820 -0.036 0.000 2.121 343 A HA 0.085 4.406 4.320 0.001 0.000 0.218 343 A C 1.970 179.540 177.584 -0.023 0.000 1.154 343 A CA 1.637 53.658 52.037 -0.027 0.000 0.679 343 A CB -0.331 18.652 19.000 -0.029 0.000 0.795 343 A HN 0.388 nan 8.150 nan 0.000 0.458 344 S N -0.765 114.920 115.700 -0.026 0.000 2.578 344 S HA 0.145 4.616 4.470 0.001 0.000 0.231 344 S C 0.261 174.850 174.600 -0.019 0.000 0.994 344 S CA -0.037 58.150 58.200 -0.021 0.000 0.956 344 S CB -0.335 62.852 63.200 -0.023 0.000 0.870 344 S HN 0.777 nan 8.310 nan 0.000 0.494 345 N N 0.980 119.668 118.700 -0.020 0.000 2.714 345 N HA -0.156 4.584 4.740 0.001 0.000 0.250 345 N C -0.781 174.718 175.510 -0.018 0.000 1.117 345 N CA 0.373 53.412 53.050 -0.018 0.000 0.719 345 N CB -1.203 37.275 38.487 -0.014 0.000 1.081 345 N HN 0.435 nan 8.380 nan 0.000 0.557 346 I N 1.007 121.564 120.570 -0.022 0.000 2.331 346 I HA 0.311 4.482 4.170 0.001 0.000 0.292 346 I C 0.216 176.319 176.117 -0.022 0.000 0.998 346 I CA -0.795 60.493 61.300 -0.021 0.000 1.267 346 I CB 1.250 39.236 38.000 -0.023 0.000 1.386 346 I HN -0.197 nan 8.210 nan 0.000 0.476 347 V N 7.673 127.576 119.914 -0.019 0.000 2.444 347 V HA 0.469 4.589 4.120 0.001 0.000 0.294 347 V C -0.105 175.979 176.094 -0.016 0.000 1.022 347 V CA -0.552 61.737 62.300 -0.018 0.000 0.850 347 V CB 1.768 33.582 31.823 -0.015 0.000 0.992 347 V HN 0.483 nan 8.190 nan 0.000 0.426 348 L N 5.996 127.208 121.223 -0.017 0.000 2.346 348 L HA 0.627 4.967 4.340 0.001 0.000 0.274 348 L C -1.299 175.563 176.870 -0.013 0.000 1.007 348 L CA -1.513 53.318 54.840 -0.015 0.000 0.818 348 L CB 1.613 43.662 42.059 -0.017 0.000 1.284 348 L HN 0.555 nan 8.230 nan 0.000 0.424 349 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