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 1l4f_1_A DATA FIRST_RESID 4 DATA SEQUENCE LHALLRDIPA PDAEAMARTQ QHIDGLLKPP GSLGRLETLA VQLAGMPGLN DATA SEQUENCE GTPQVGEKAV LVMCADHGVW DEGVAVSPKI VTAIQAANMT RGTTGVCVLA DATA SEQUENCE AQAGAKVHVI DVGIDAEPIP GVVNMRVARG CGNIAVGPAM SRLQAEALLL DATA SEQUENCE EVSRYTcDLA QRGVTLFGVG ELGMANTTPA AAMVSVFTGS DAKEVVGIGA DATA SEQUENCE NLPPSRIDNK VDVVRRAIAI NQPNPRDGID VLSKVGGFDL VGMTGVMLGA DATA SEQUENCE ARcGLPVLLD GFLSYSAALA ACQIAPAVRP YLIPSHFSAE KGARIALAHL DATA SEQUENCE SMEPYLHMAM RLGEGSGAAL AMPIVEAACA MFHNMGELAA SNIVLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.866 176.870 -0.007 0.000 1.165 4 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 4 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 5 H N -0.233 118.834 119.070 -0.004 0.000 2.428 5 H HA 0.400 4.957 4.556 0.001 0.000 0.296 5 H C 1.964 177.289 175.328 -0.005 0.000 1.062 5 H CA 2.326 58.372 56.048 -0.003 0.000 1.350 5 H CB -0.254 29.508 29.762 -0.000 0.000 1.403 5 H HN 0.520 nan 8.280 nan 0.000 0.533 6 A N 0.514 123.330 122.820 -0.007 0.000 1.877 6 A HA 0.086 4.406 4.320 0.001 0.000 0.216 6 A C 2.559 180.135 177.584 -0.013 0.000 1.186 6 A CA 1.696 53.728 52.037 -0.009 0.000 0.620 6 A CB -0.726 18.269 19.000 -0.009 0.000 0.822 6 A HN 0.614 nan 8.150 nan 0.000 0.443 7 L N 0.174 121.387 121.223 -0.017 0.000 1.956 7 L HA -0.181 4.160 4.340 0.001 0.000 0.216 7 L C 2.313 179.169 176.870 -0.025 0.000 1.073 7 L CA 2.130 56.955 54.840 -0.025 0.000 0.762 7 L CB -0.702 41.340 42.059 -0.028 0.000 0.889 7 L HN 0.416 nan 8.230 nan 0.000 0.433 8 L N -0.580 120.632 121.223 -0.018 0.000 2.127 8 L HA -0.215 4.126 4.340 0.001 0.000 0.211 8 L C 2.814 179.681 176.870 -0.006 0.000 1.089 8 L CA 1.612 56.445 54.840 -0.013 0.000 0.757 8 L CB -0.758 41.297 42.059 -0.006 0.000 0.899 8 L HN 0.417 nan 8.230 nan 0.000 0.434 9 R N 0.436 120.933 120.500 -0.005 0.000 2.092 9 R HA -0.142 4.199 4.340 0.001 0.000 0.231 9 R C 0.849 177.149 176.300 -0.001 0.000 1.119 9 R CA 1.560 57.660 56.100 -0.001 0.000 0.970 9 R CB -0.008 30.291 30.300 -0.001 0.000 0.864 9 R HN 0.295 nan 8.270 nan 0.000 0.440 10 D N 0.496 120.891 120.400 -0.008 0.000 2.319 10 D HA 0.107 4.747 4.640 0.001 0.000 0.230 10 D C 0.009 176.300 176.300 -0.014 0.000 1.094 10 D CA 0.188 54.182 54.000 -0.010 0.000 0.856 10 D CB 0.077 40.867 40.800 -0.016 0.000 0.915 10 D HN 0.259 nan 8.370 nan 0.000 0.517 11 I N 3.615 124.179 120.570 -0.010 0.000 2.505 11 I HA 0.051 4.222 4.170 0.001 0.000 0.287 11 I C -1.670 174.470 176.117 0.038 0.000 1.104 11 I CA -1.364 59.929 61.300 -0.012 0.000 1.387 11 I CB 0.458 38.461 38.000 0.004 0.000 1.404 11 I HN -0.205 nan 8.210 nan 0.000 0.528 12 P HA 0.182 nan 4.420 nan 0.000 0.272 12 P C -0.679 176.728 177.300 0.178 0.000 1.223 12 P CA -0.419 62.740 63.100 0.097 0.000 0.784 12 P CB 1.057 32.809 31.700 0.086 0.000 0.923 13 A N 3.894 126.781 122.820 0.110 0.000 2.286 13 A HA 0.597 4.917 4.320 0.001 0.000 0.286 13 A C -2.158 175.463 177.584 0.062 0.000 1.097 13 A CA -1.513 50.570 52.037 0.078 0.000 0.821 13 A CB -1.119 17.902 19.000 0.035 0.000 1.076 13 A HN 0.414 nan 8.150 nan 0.000 0.490 14 P HA 0.124 nan 4.420 nan 0.000 0.269 14 P C -0.895 176.396 177.300 -0.015 0.000 1.209 14 P CA -0.081 62.985 63.100 -0.055 0.000 0.776 14 P CB 0.433 32.054 31.700 -0.132 0.000 0.876 15 D N 1.860 122.256 120.400 -0.006 0.000 2.453 15 D HA 0.187 4.828 4.640 0.001 0.000 0.223 15 D C 1.107 177.402 176.300 -0.008 0.000 1.183 15 D CA -0.188 53.813 54.000 0.001 0.000 0.933 15 D CB 0.320 41.126 40.800 0.010 0.000 1.038 15 D HN 0.267 nan 8.370 nan 0.000 0.513 16 A N 4.181 126.997 122.820 -0.007 0.000 2.024 16 A HA -0.183 4.137 4.320 0.001 0.000 0.220 16 A C 1.931 179.516 177.584 0.002 0.000 1.164 16 A CA 1.010 53.043 52.037 -0.006 0.000 0.643 16 A CB -0.264 18.733 19.000 -0.005 0.000 0.806 16 A HN 0.581 nan 8.150 nan 0.000 0.451 17 E N 0.462 120.666 120.200 0.006 0.000 2.047 17 E HA -0.123 4.227 4.350 0.001 0.000 0.191 17 E C 2.192 178.801 176.600 0.015 0.000 0.987 17 E CA 1.319 57.726 56.400 0.012 0.000 0.799 17 E CB -0.351 29.357 29.700 0.013 0.000 0.752 17 E HN 0.468 nan 8.360 nan 0.000 0.449 18 A N 0.842 123.667 122.820 0.009 0.000 1.930 18 A HA -0.118 4.203 4.320 0.001 0.000 0.217 18 A C 2.375 179.961 177.584 0.004 0.000 1.175 18 A CA 1.597 53.638 52.037 0.006 0.000 0.627 18 A CB -0.505 18.491 19.000 -0.007 0.000 0.815 18 A HN 0.284 nan 8.150 nan 0.000 0.443 19 M N -0.488 119.109 119.600 -0.005 0.000 2.159 19 M HA -0.137 4.344 4.480 0.001 0.000 0.263 19 M C 2.508 178.823 176.300 0.024 0.000 1.063 19 M CA 1.361 56.658 55.300 -0.005 0.000 1.110 19 M CB -0.405 32.185 32.600 -0.015 0.000 1.374 19 M HN 0.482 nan 8.290 nan 0.000 0.411 20 A N 0.526 123.362 122.820 0.026 0.000 1.877 20 A HA -0.152 4.168 4.320 0.001 0.000 0.216 20 A C 2.168 179.789 177.584 0.062 0.000 1.186 20 A CA 1.545 53.604 52.037 0.037 0.000 0.620 20 A CB -0.605 18.412 19.000 0.027 0.000 0.822 20 A HN 0.409 nan 8.150 nan 0.000 0.443 21 R N -1.067 119.473 120.500 0.068 0.000 2.096 21 R HA -0.088 4.253 4.340 0.001 0.000 0.235 21 R C 2.286 178.690 176.300 0.172 0.000 1.127 21 R CA 1.751 57.911 56.100 0.099 0.000 0.968 21 R CB -0.643 29.709 30.300 0.086 0.000 0.861 21 R HN 0.538 nan 8.270 nan 0.000 0.440 22 T N 0.642 115.300 114.554 0.173 0.000 2.708 22 T HA -0.207 4.143 4.350 0.001 0.000 0.266 22 T C 1.709 176.596 174.700 0.312 0.000 1.037 22 T CA 1.539 63.824 62.100 0.309 0.000 1.146 22 T CB -0.191 68.724 68.868 0.078 0.000 0.865 22 T HN 0.175 nan 8.240 nan 0.000 0.435 23 Q N 1.282 121.180 119.800 0.162 0.000 2.061 23 Q HA -0.141 4.200 4.340 0.001 0.000 0.204 23 Q C 2.573 178.635 176.000 0.103 0.000 0.984 23 Q CA 2.658 58.531 55.803 0.117 0.000 0.846 23 Q CB -0.876 27.902 28.738 0.067 0.000 0.902 23 Q HN 0.656 nan 8.270 nan 0.000 0.421 24 Q N -0.044 119.816 119.800 0.099 0.000 2.096 24 Q HA -0.226 4.115 4.340 0.001 0.000 0.204 24 Q C 2.079 178.112 176.000 0.055 0.000 0.982 24 Q CA 1.894 57.737 55.803 0.066 0.000 0.850 24 Q CB -1.354 27.423 28.738 0.066 0.000 0.901 24 Q HN 0.794 nan 8.270 nan 0.000 0.422 25 H N -0.269 118.800 119.070 -0.001 0.000 2.357 25 H HA 0.029 4.586 4.556 0.001 0.000 0.301 25 H C 2.149 177.386 175.328 -0.151 0.000 1.082 25 H CA 1.558 57.539 56.048 -0.113 0.000 1.342 25 H CB 0.017 29.647 29.762 -0.221 0.000 1.389 25 H HN 0.525 nan 8.280 nan 0.000 0.511 26 I N 0.885 121.458 120.570 0.004 0.000 2.226 26 I HA -0.252 3.919 4.170 0.001 0.000 0.245 26 I C 1.982 178.053 176.117 -0.076 0.000 1.100 26 I CA 1.294 62.581 61.300 -0.021 0.000 1.374 26 I CB -0.255 37.823 38.000 0.130 0.000 1.057 26 I HN 0.165 nan 8.210 nan 0.000 0.413 27 D N 0.850 121.225 120.400 -0.043 0.000 2.218 27 D HA -0.117 4.523 4.640 0.001 0.000 0.204 27 D C 2.013 178.262 176.300 -0.086 0.000 0.976 27 D CA 1.336 55.309 54.000 -0.046 0.000 0.853 27 D CB -0.302 40.486 40.800 -0.019 0.000 0.939 27 D HN 0.409 nan 8.370 nan 0.000 0.481 28 G N -0.386 108.326 108.800 -0.147 0.000 3.042 28 G HA2 0.095 4.056 3.960 0.001 0.000 0.212 28 G HA3 0.095 4.056 3.960 0.001 0.000 0.212 28 G C 0.535 175.314 174.900 -0.202 0.000 1.166 28 G CA -0.271 44.730 45.100 -0.165 0.000 0.767 28 G HN 0.044 nan 8.290 nan 0.000 0.546 29 L N 0.310 121.401 121.223 -0.220 0.000 2.464 29 L HA 0.240 4.580 4.340 0.001 0.000 0.264 29 L C 0.761 177.563 176.870 -0.114 0.000 1.199 29 L CA -0.869 53.853 54.840 -0.197 0.000 0.818 29 L CB 0.794 42.743 42.059 -0.182 0.000 1.102 29 L HN -0.048 nan 8.230 nan 0.000 0.473 30 L N 3.971 125.138 121.223 -0.094 0.000 2.752 30 L HA 0.071 4.412 4.340 0.001 0.000 0.251 30 L C 0.156 176.999 176.870 -0.045 0.000 1.436 30 L CA 0.648 55.452 54.840 -0.061 0.000 1.181 30 L CB -1.810 40.219 42.059 -0.050 0.000 1.414 30 L HN 0.745 nan 8.230 nan 0.000 0.448 31 K N 1.120 121.494 120.400 -0.044 0.000 2.685 31 K HA 0.537 4.857 4.320 0.001 0.000 0.290 31 K C -3.100 173.483 176.600 -0.028 0.000 1.018 31 K CA -1.675 54.594 56.287 -0.030 0.000 0.860 31 K CB 0.395 32.880 32.500 -0.026 0.000 1.498 31 K HN -0.248 nan 8.250 nan 0.000 0.390 32 P HA 0.212 nan 4.420 nan 0.000 0.271 32 P C -2.515 174.777 177.300 -0.015 0.000 1.220 32 P CA -0.887 62.203 63.100 -0.016 0.000 0.768 32 P CB 0.017 31.711 31.700 -0.010 0.000 0.848 33 P HA -0.049 nan 4.420 nan 0.000 0.261 33 P C 1.107 178.405 177.300 -0.003 0.000 1.173 33 P CA 1.547 64.640 63.100 -0.012 0.000 0.760 33 P CB 0.069 31.763 31.700 -0.011 0.000 0.783 34 G N 2.867 111.668 108.800 0.002 0.000 2.196 34 G HA2 -0.352 3.609 3.960 0.001 0.000 0.268 34 G HA3 -0.352 3.609 3.960 0.001 0.000 0.268 34 G C 1.286 176.192 174.900 0.010 0.000 0.975 34 G CA 0.794 45.900 45.100 0.010 0.000 0.648 34 G HN 0.607 nan 8.290 nan 0.000 0.538 35 S N -1.067 114.636 115.700 0.005 0.000 2.469 35 S HA 0.167 4.638 4.470 0.001 0.000 0.238 35 S C 1.781 176.387 174.600 0.009 0.000 0.998 35 S CA 1.375 59.578 58.200 0.005 0.000 0.957 35 S CB -0.006 63.193 63.200 -0.001 0.000 0.764 35 S HN 0.404 nan 8.310 nan 0.000 0.514 36 L N 1.864 123.094 121.223 0.012 0.000 2.629 36 L HA 0.393 4.733 4.340 0.001 0.000 0.230 36 L C 1.751 178.636 176.870 0.024 0.000 1.151 36 L CA 0.310 55.159 54.840 0.016 0.000 0.924 36 L CB -1.085 40.983 42.059 0.015 0.000 1.137 36 L HN 0.513 nan 8.230 nan 0.000 0.457 37 G N 0.695 109.511 108.800 0.028 0.000 2.702 37 G HA2 -0.493 3.468 3.960 0.001 0.000 0.342 37 G HA3 -0.493 3.468 3.960 0.001 0.000 0.342 37 G C 1.428 176.361 174.900 0.054 0.000 1.258 37 G CA 0.870 45.993 45.100 0.040 0.000 0.990 37 G HN 0.335 nan 8.290 nan 0.000 0.548 38 R N 0.042 120.589 120.500 0.079 0.000 2.285 38 R HA 0.276 4.617 4.340 0.001 0.000 0.213 38 R C 2.732 179.071 176.300 0.065 0.000 1.068 38 R CA 0.868 57.040 56.100 0.120 0.000 1.004 38 R CB -0.310 30.136 30.300 0.244 0.000 0.873 38 R HN 0.482 nan 8.270 nan 0.000 0.467 39 L N 0.247 121.481 121.223 0.019 0.000 2.109 39 L HA -0.164 4.177 4.340 0.001 0.000 0.207 39 L C 1.795 178.676 176.870 0.019 0.000 1.086 39 L CA 1.447 56.278 54.840 -0.015 0.000 0.760 39 L CB -0.173 41.879 42.059 -0.011 0.000 0.910 39 L HN 0.303 nan 8.230 nan 0.000 0.437 40 E N -0.840 119.384 120.200 0.039 0.000 2.072 40 E HA -0.167 4.184 4.350 0.001 0.000 0.191 40 E C 1.995 178.625 176.600 0.051 0.000 0.985 40 E CA 1.654 58.088 56.400 0.057 0.000 0.801 40 E CB -0.126 29.605 29.700 0.053 0.000 0.750 40 E HN 0.427 nan 8.360 nan 0.000 0.452 41 T N 1.952 116.536 114.554 0.051 0.000 2.746 41 T HA -0.145 4.206 4.350 0.001 0.000 0.267 41 T C 1.866 176.593 174.700 0.046 0.000 1.039 41 T CA 0.852 62.982 62.100 0.050 0.000 1.142 41 T CB -0.227 68.683 68.868 0.069 0.000 0.866 41 T HN 0.021 nan 8.240 nan 0.000 0.444 42 L N 1.573 122.828 121.223 0.054 0.000 2.017 42 L HA 0.095 4.436 4.340 0.001 0.000 0.208 42 L C 2.629 179.495 176.870 -0.008 0.000 1.073 42 L CA 1.906 56.771 54.840 0.041 0.000 0.745 42 L CB -1.156 40.904 42.059 0.000 0.000 0.894 42 L HN 0.221 nan 8.230 nan 0.000 0.432 43 A N -1.106 121.703 122.820 -0.019 0.000 1.908 43 A HA -0.177 4.144 4.320 0.001 0.000 0.218 43 A C 2.269 179.780 177.584 -0.123 0.000 1.181 43 A CA 2.175 54.166 52.037 -0.077 0.000 0.627 43 A CB -1.147 17.847 19.000 -0.010 0.000 0.818 43 A HN 0.330 nan 8.150 nan 0.000 0.445 44 V N -0.132 119.753 119.914 -0.049 0.000 2.358 44 V HA -0.291 3.829 4.120 0.001 0.000 0.246 44 V C 2.693 178.750 176.094 -0.062 0.000 1.047 44 V CA 2.195 64.466 62.300 -0.048 0.000 1.035 44 V CB -0.790 31.034 31.823 0.001 0.000 0.658 44 V HN 0.759 nan 8.190 nan 0.000 0.452 45 Q N -0.189 119.585 119.800 -0.044 0.000 2.061 45 Q HA -0.225 4.116 4.340 0.001 0.000 0.204 45 Q C 2.294 178.255 176.000 -0.064 0.000 0.984 45 Q CA 1.994 57.766 55.803 -0.052 0.000 0.846 45 Q CB -0.179 28.545 28.738 -0.023 0.000 0.902 45 Q HN 0.610 nan 8.270 nan 0.000 0.421 46 L N 0.216 121.404 121.223 -0.058 0.000 2.042 46 L HA -0.200 4.140 4.340 0.001 0.000 0.210 46 L C 2.613 179.438 176.870 -0.075 0.000 1.076 46 L CA 1.105 55.914 54.840 -0.052 0.000 0.749 46 L CB -0.715 41.305 42.059 -0.066 0.000 0.893 46 L HN 0.288 nan 8.230 nan 0.000 0.432 47 A N 0.309 123.049 122.820 -0.133 0.000 2.032 47 A HA -0.162 4.159 4.320 0.001 0.000 0.221 47 A C 2.313 179.855 177.584 -0.071 0.000 1.165 47 A CA 1.786 53.740 52.037 -0.140 0.000 0.645 47 A CB -1.110 17.773 19.000 -0.194 0.000 0.807 47 A HN 0.489 nan 8.150 nan 0.000 0.453 48 G N -1.336 107.426 108.800 -0.063 0.000 2.572 48 G HA2 0.176 4.137 3.960 0.001 0.000 0.216 48 G HA3 0.176 4.137 3.960 0.001 0.000 0.216 48 G C 0.717 175.605 174.900 -0.020 0.000 1.133 48 G CA -0.036 45.034 45.100 -0.050 0.000 0.791 48 G HN 0.485 nan 8.290 nan 0.000 0.538 49 M N 1.261 120.868 119.600 0.011 0.000 2.266 49 M HA 0.183 4.664 4.480 0.001 0.000 0.340 49 M C -1.600 174.777 176.300 0.128 0.000 1.486 49 M CA -1.516 53.872 55.300 0.147 0.000 1.209 49 M CB 1.675 34.395 32.600 0.200 0.000 1.714 49 M HN -0.135 nan 8.290 nan 0.000 0.459 50 P HA -0.184 nan 4.420 nan 0.000 0.217 50 P C 1.365 178.701 177.300 0.060 0.000 1.151 50 P CA 1.432 64.582 63.100 0.084 0.000 0.849 50 P CB 0.057 31.810 31.700 0.088 0.000 0.787 51 G N -0.813 108.030 108.800 0.072 0.000 2.471 51 G HA2 -0.172 3.789 3.960 0.001 0.000 0.219 51 G HA3 -0.172 3.789 3.960 0.001 0.000 0.219 51 G C 1.175 176.094 174.900 0.031 0.000 1.125 51 G CA 0.266 45.392 45.100 0.043 0.000 0.775 51 G HN 0.273 nan 8.290 nan 0.000 0.548 52 L N 0.117 121.361 121.223 0.036 0.000 2.611 52 L HA 0.153 4.494 4.340 0.001 0.000 0.229 52 L C 0.237 177.108 176.870 0.003 0.000 1.137 52 L CA -0.269 54.578 54.840 0.012 0.000 0.901 52 L CB -0.391 41.672 42.059 0.006 0.000 1.098 52 L HN 0.127 nan 8.230 nan 0.000 0.456 53 N N 1.109 119.814 118.700 0.009 0.000 2.708 53 N HA -0.185 4.556 4.740 0.001 0.000 0.255 53 N C 1.076 176.588 175.510 0.003 0.000 1.046 53 N CA 0.931 53.985 53.050 0.007 0.000 0.715 53 N CB -1.618 36.871 38.487 0.003 0.000 0.895 53 N HN 0.575 nan 8.380 nan 0.000 0.545 54 G N -1.463 107.336 108.800 -0.002 0.000 2.212 54 G HA2 -0.323 3.638 3.960 0.001 0.000 0.267 54 G HA3 -0.323 3.638 3.960 0.001 0.000 0.267 54 G C 0.154 175.030 174.900 -0.040 0.000 1.002 54 G CA 1.376 46.469 45.100 -0.012 0.000 0.729 54 G HN 1.040 nan 8.290 nan 0.000 0.517 55 T N -0.024 114.493 114.554 -0.062 0.000 2.932 55 T HA 0.596 4.946 4.350 0.001 0.000 0.318 55 T C -3.066 171.539 174.700 -0.158 0.000 1.265 55 T CA -0.785 61.236 62.100 -0.131 0.000 1.036 55 T CB 2.579 71.466 68.868 0.032 0.000 1.209 55 T HN -0.015 nan 8.240 nan 0.000 0.484 56 P HA 0.221 nan 4.420 nan 0.000 0.274 56 P C -1.090 176.223 177.300 0.022 0.000 1.291 56 P CA 0.024 62.986 63.100 -0.230 0.000 0.815 56 P CB 0.040 31.471 31.700 -0.449 0.000 0.897 57 Q N 1.857 121.668 119.800 0.019 0.000 2.501 57 Q HA 0.721 5.061 4.340 0.001 0.000 0.288 57 Q C -1.904 174.094 176.000 -0.003 0.000 1.051 57 Q CA -1.225 54.599 55.803 0.035 0.000 0.788 57 Q CB 1.943 30.683 28.738 0.002 0.000 1.469 57 Q HN 0.092 nan 8.270 nan 0.000 0.416 58 V N 1.452 121.358 119.914 -0.013 0.000 2.567 58 V HA 0.566 4.687 4.120 0.001 0.000 0.298 58 V C 0.087 176.155 176.094 -0.044 0.000 1.047 58 V CA 0.090 62.371 62.300 -0.031 0.000 0.880 58 V CB 1.134 32.944 31.823 -0.021 0.000 1.009 58 V HN 1.003 nan 8.190 nan 0.000 0.429 59 G N 3.326 112.088 108.800 -0.063 0.000 3.380 59 G HA2 0.301 4.261 3.960 0.001 0.000 0.188 59 G HA3 0.301 4.261 3.960 0.001 0.000 0.188 59 G C -0.027 174.831 174.900 -0.070 0.000 1.892 59 G CA -0.137 44.926 45.100 -0.062 0.000 0.912 59 G HN 0.538 nan 8.290 nan 0.000 0.609 60 E N 0.927 121.075 120.200 -0.087 0.000 2.366 60 E HA 0.369 4.720 4.350 0.001 0.000 0.266 60 E C -0.500 176.019 176.600 -0.135 0.000 1.051 60 E CA 0.189 56.537 56.400 -0.086 0.000 0.884 60 E CB 1.461 31.117 29.700 -0.074 0.000 1.006 60 E HN 0.260 nan 8.360 nan 0.000 0.417 61 K N 0.449 120.790 120.400 -0.098 0.000 2.316 61 K HA 0.748 5.069 4.320 0.001 0.000 0.251 61 K C -0.946 175.620 176.600 -0.057 0.000 0.934 61 K CA -0.804 55.416 56.287 -0.112 0.000 0.802 61 K CB 2.251 34.718 32.500 -0.055 0.000 1.171 61 K HN 0.495 nan 8.250 nan 0.000 0.426 62 A N 1.658 124.436 122.820 -0.070 0.000 2.486 62 A HA 0.631 4.952 4.320 0.001 0.000 0.300 62 A C -1.316 176.357 177.584 0.148 0.000 1.048 62 A CA -0.708 51.377 52.037 0.081 0.000 0.696 62 A CB 1.518 20.554 19.000 0.060 0.000 1.278 62 A HN 0.365 nan 8.150 nan 0.000 0.405 63 V N 2.585 122.622 119.914 0.204 0.000 2.378 63 V HA 0.408 4.529 4.120 0.001 0.000 0.288 63 V C -0.978 175.250 176.094 0.222 0.000 1.016 63 V CA -0.397 62.014 62.300 0.185 0.000 0.840 63 V CB 1.084 32.988 31.823 0.134 0.000 0.994 63 V HN 0.695 nan 8.190 nan 0.000 0.431 64 L N 6.016 127.358 121.223 0.199 0.000 2.264 64 L HA 0.512 4.853 4.340 0.001 0.000 0.289 64 L C -0.066 176.882 176.870 0.130 0.000 1.044 64 L CA 0.067 55.019 54.840 0.187 0.000 0.807 64 L CB 1.683 43.835 42.059 0.155 0.000 1.192 64 L HN 0.420 nan 8.230 nan 0.000 0.425 65 V N 4.778 124.763 119.914 0.119 0.000 2.347 65 V HA 0.433 4.553 4.120 0.001 0.000 0.280 65 V C 0.113 176.242 176.094 0.059 0.000 1.021 65 V CA -0.690 61.660 62.300 0.082 0.000 0.847 65 V CB 1.375 33.243 31.823 0.075 0.000 0.990 65 V HN 0.567 nan 8.190 nan 0.000 0.444 66 M N 4.520 124.151 119.600 0.052 0.000 2.084 66 M HA 0.366 4.846 4.480 0.001 0.000 0.351 66 M C -0.462 175.869 176.300 0.052 0.000 1.240 66 M CA -0.082 55.242 55.300 0.039 0.000 1.083 66 M CB 0.497 33.123 32.600 0.043 0.000 1.593 66 M HN 0.538 nan 8.290 nan 0.000 0.463 67 C N 3.021 122.344 119.300 0.038 0.000 2.355 67 C HA 1.008 5.469 4.460 0.001 0.000 0.332 67 C C 0.379 175.397 174.990 0.047 0.000 1.255 67 C CA -0.573 58.472 59.018 0.045 0.000 1.792 67 C CB 0.822 28.578 27.740 0.027 0.000 2.300 67 C HN 0.983 nan 8.230 nan 0.000 0.515 68 A N 2.371 125.223 122.820 0.054 0.000 2.583 68 A HA 0.674 4.994 4.320 0.001 0.000 0.292 68 A C -1.868 175.688 177.584 -0.047 0.000 1.045 68 A CA -0.479 51.572 52.037 0.023 0.000 0.672 68 A CB 0.863 19.900 19.000 0.061 0.000 1.283 68 A HN 0.748 nan 8.150 nan 0.000 0.419 69 D N 0.614 120.955 120.400 -0.099 0.000 2.272 69 D HA 0.533 5.174 4.640 0.001 0.000 0.247 69 D C -0.916 175.202 176.300 -0.302 0.000 0.990 69 D CA 0.035 53.984 54.000 -0.086 0.000 0.931 69 D CB 0.967 41.735 40.800 -0.053 0.000 1.195 69 D HN 0.553 nan 8.370 nan 0.000 0.477 70 H N -0.385 118.685 119.070 -0.000 0.000 2.529 70 H HA 0.248 4.804 4.556 0.001 0.000 0.348 70 H C 0.927 176.287 175.328 0.054 0.000 1.079 70 H CA -0.637 55.406 56.048 -0.008 0.000 1.198 70 H CB 2.161 31.937 29.762 0.022 0.000 1.521 70 H HN 0.580 nan 8.280 nan 0.000 0.514 71 G N 1.646 110.505 108.800 0.098 0.000 2.432 71 G HA2 -0.209 3.752 3.960 0.001 0.000 0.219 71 G HA3 -0.209 3.752 3.960 0.001 0.000 0.219 71 G C 1.451 176.440 174.900 0.150 0.000 1.135 71 G CA 0.621 45.782 45.100 0.103 0.000 0.767 71 G HN 0.467 nan 8.290 nan 0.000 0.550 72 V N -0.135 119.863 119.914 0.139 0.000 3.026 72 V HA -0.069 4.052 4.120 0.001 0.000 0.265 72 V C 2.052 178.214 176.094 0.114 0.000 1.121 72 V CA 1.534 63.891 62.300 0.094 0.000 1.142 72 V CB -0.417 31.436 31.823 0.051 0.000 0.730 72 V HN 0.632 nan 8.190 nan 0.000 0.503 73 W N 0.942 122.258 121.300 0.027 0.000 2.350 73 W HA -0.179 4.482 4.660 0.001 0.000 0.289 73 W C 1.907 178.432 176.519 0.010 0.000 1.215 73 W CA 1.754 59.111 57.345 0.019 0.000 1.236 73 W CB -0.033 29.449 29.460 0.036 0.000 1.130 73 W HN 0.352 nan 8.180 nan 0.000 0.541 74 D N 0.235 120.787 120.400 0.254 0.000 2.378 74 D HA -0.138 4.503 4.640 0.001 0.000 0.222 74 D C 1.340 177.604 176.300 -0.059 0.000 0.980 74 D CA 0.956 55.032 54.000 0.126 0.000 0.907 74 D CB -0.239 40.665 40.800 0.173 0.000 0.899 74 D HN 0.328 nan 8.370 nan 0.000 0.527 75 E N 0.020 120.164 120.200 -0.094 0.000 2.476 75 E HA 0.108 4.459 4.350 0.001 0.000 0.191 75 E C 1.295 177.786 176.600 -0.182 0.000 1.064 75 E CA 0.020 56.356 56.400 -0.106 0.000 0.866 75 E CB 0.075 29.733 29.700 -0.070 0.000 0.952 75 E HN 0.276 nan 8.360 nan 0.000 0.492 76 G N 1.527 110.133 108.800 -0.324 0.000 2.198 76 G HA2 -0.315 3.646 3.960 0.001 0.000 0.260 76 G HA3 -0.315 3.646 3.960 0.001 0.000 0.260 76 G C 0.982 175.696 174.900 -0.310 0.000 1.025 76 G CA 0.567 45.445 45.100 -0.369 0.000 0.769 76 G HN 0.345 nan 8.290 nan 0.000 0.507 77 V N -3.828 115.899 119.914 -0.313 0.000 3.649 77 V HA 0.744 4.864 4.120 0.001 0.000 0.275 77 V C 1.022 176.994 176.094 -0.202 0.000 1.281 77 V CA 1.033 63.209 62.300 -0.206 0.000 1.143 77 V CB 0.169 31.911 31.823 -0.136 0.000 0.892 77 V HN 1.828 nan 8.190 nan 0.000 0.441 78 A N -0.648 121.976 122.820 -0.327 0.000 2.374 78 A HA 0.735 5.056 4.320 0.001 0.000 0.305 78 A C 0.122 177.613 177.584 -0.156 0.000 1.053 78 A CA 0.152 52.083 52.037 -0.177 0.000 0.726 78 A CB 2.206 21.197 19.000 -0.015 0.000 1.229 78 A HN 0.288 nan 8.150 nan 0.000 0.431 79 V N 1.867 121.768 119.914 -0.023 0.000 3.406 79 V HA 0.067 4.188 4.120 0.001 0.000 0.263 79 V C 0.850 177.021 176.094 0.128 0.000 1.172 79 V CA 1.513 63.823 62.300 0.017 0.000 1.140 79 V CB -0.156 31.670 31.823 0.005 0.000 0.784 79 V HN 0.792 nan 8.190 nan 0.000 0.467 80 S N 1.790 117.611 115.700 0.202 0.000 2.565 80 S HA 0.396 4.867 4.470 0.001 0.000 0.274 80 S C -2.377 172.442 174.600 0.365 0.000 1.309 80 S CA -0.674 57.661 58.200 0.224 0.000 1.043 80 S CB 1.197 64.499 63.200 0.171 0.000 0.939 80 S HN 0.294 nan 8.310 nan 0.000 0.504 81 P HA 0.111 nan 4.420 nan 0.000 0.266 81 P C 0.732 177.964 177.300 -0.113 0.000 1.195 81 P CA -0.244 62.936 63.100 0.133 0.000 0.768 81 P CB 0.509 32.240 31.700 0.052 0.000 0.838 82 K N 2.201 122.252 120.400 -0.582 0.000 2.103 82 K HA -0.161 4.160 4.320 0.001 0.000 0.207 82 K C 1.578 177.964 176.600 -0.356 0.000 1.048 82 K CA 1.615 57.421 56.287 -0.801 0.000 0.930 82 K CB -0.491 31.294 32.500 -1.191 0.000 0.716 82 K HN 0.419 nan 8.250 nan 0.000 0.444 83 I N -0.889 119.535 120.570 -0.244 0.000 2.657 83 I HA -0.170 4.001 4.170 0.001 0.000 0.261 83 I C 1.778 177.845 176.117 -0.083 0.000 1.212 83 I CA 0.846 62.063 61.300 -0.137 0.000 1.453 83 I CB -0.884 37.059 38.000 -0.095 0.000 1.092 83 I HN -0.199 nan 8.210 nan 0.000 0.452 84 V N 1.218 121.091 119.914 -0.068 0.000 2.469 84 V HA -0.291 3.830 4.120 0.001 0.000 0.251 84 V C 2.556 178.640 176.094 -0.017 0.000 1.064 84 V CA 2.505 64.791 62.300 -0.023 0.000 1.066 84 V CB -1.434 30.394 31.823 0.008 0.000 0.667 84 V HN 0.585 nan 8.190 nan 0.000 0.461 85 T N 0.505 115.041 114.554 -0.031 0.000 2.674 85 T HA -0.184 4.166 4.350 0.001 0.000 0.265 85 T C 2.105 176.797 174.700 -0.013 0.000 1.039 85 T CA 1.761 63.856 62.100 -0.009 0.000 1.150 85 T CB -0.457 68.404 68.868 -0.012 0.000 0.864 85 T HN 0.591 nan 8.240 nan 0.000 0.427 86 A N 1.051 123.853 122.820 -0.031 0.000 1.902 86 A HA -0.018 4.302 4.320 0.001 0.000 0.217 86 A C 2.322 179.895 177.584 -0.018 0.000 1.181 86 A CA 1.255 53.276 52.037 -0.026 0.000 0.623 86 A CB -0.828 18.149 19.000 -0.038 0.000 0.818 86 A HN 0.529 nan 8.150 nan 0.000 0.443 87 I N -0.877 119.681 120.570 -0.019 0.000 2.179 87 I HA -0.272 3.898 4.170 0.001 0.000 0.242 87 I C 2.769 178.883 176.117 -0.004 0.000 1.088 87 I CA 1.320 62.613 61.300 -0.012 0.000 1.357 87 I CB -0.395 37.598 38.000 -0.011 0.000 1.051 87 I HN 0.306 nan 8.210 nan 0.000 0.409 88 Q N 0.637 120.437 119.800 0.001 0.000 2.119 88 Q HA -0.126 4.214 4.340 0.001 0.000 0.201 88 Q C 2.403 178.409 176.000 0.009 0.000 0.972 88 Q CA 1.782 57.590 55.803 0.009 0.000 0.847 88 Q CB -0.348 28.400 28.738 0.016 0.000 0.903 88 Q HN 0.566 nan 8.270 nan 0.000 0.433 89 A N 0.661 123.485 122.820 0.007 0.000 1.902 89 A HA -0.110 4.211 4.320 0.001 0.000 0.217 89 A C 2.284 179.869 177.584 0.002 0.000 1.181 89 A CA 1.894 53.935 52.037 0.007 0.000 0.623 89 A CB -0.632 18.370 19.000 0.002 0.000 0.818 89 A HN 0.371 nan 8.150 nan 0.000 0.443 90 A N 0.349 123.167 122.820 -0.002 0.000 1.902 90 A HA -0.191 4.130 4.320 0.001 0.000 0.217 90 A C 1.876 179.460 177.584 -0.001 0.000 1.181 90 A CA 1.712 53.747 52.037 -0.004 0.000 0.623 90 A CB -0.634 18.362 19.000 -0.006 0.000 0.818 90 A HN 0.539 nan 8.150 nan 0.000 0.443 91 N N -0.125 118.576 118.700 0.002 0.000 2.289 91 N HA -0.121 4.620 4.740 0.001 0.000 0.184 91 N C 1.604 177.117 175.510 0.005 0.000 1.016 91 N CA 1.357 54.410 53.050 0.004 0.000 0.872 91 N CB -0.411 38.080 38.487 0.006 0.000 0.973 91 N HN 0.432 nan 8.380 nan 0.000 0.433 92 M N 0.413 120.017 119.600 0.007 0.000 2.202 92 M HA -0.095 4.386 4.480 0.001 0.000 0.262 92 M C 1.953 178.254 176.300 0.002 0.000 1.063 92 M CA 1.400 56.706 55.300 0.010 0.000 1.097 92 M CB -1.400 31.209 32.600 0.016 0.000 1.382 92 M HN 0.256 nan 8.290 nan 0.000 0.413 93 T N -2.133 112.420 114.554 -0.002 0.000 3.055 93 T HA -0.019 4.332 4.350 0.001 0.000 0.265 93 T C 1.658 176.353 174.700 -0.008 0.000 1.111 93 T CA 0.551 62.646 62.100 -0.008 0.000 1.118 93 T CB -0.189 68.674 68.868 -0.009 0.000 0.909 93 T HN 0.441 nan 8.240 nan 0.000 0.501 94 R N 0.596 121.094 120.500 -0.004 0.000 2.334 94 R HA 0.362 4.702 4.340 0.001 0.000 0.216 94 R C 1.642 177.941 176.300 -0.002 0.000 0.905 94 R CA 0.275 56.373 56.100 -0.003 0.000 1.064 94 R CB 0.095 30.394 30.300 -0.001 0.000 1.046 94 R HN 0.484 nan 8.270 nan 0.000 0.508 95 G N 1.908 110.708 108.800 -0.001 0.000 2.221 95 G HA2 -0.310 3.650 3.960 0.001 0.000 0.265 95 G HA3 -0.310 3.650 3.960 0.001 0.000 0.265 95 G C 0.686 175.588 174.900 0.004 0.000 1.041 95 G CA 0.957 46.058 45.100 0.002 0.000 0.807 95 G HN 0.467 nan 8.290 nan 0.000 0.502 96 T N -2.787 111.771 114.554 0.006 0.000 3.023 96 T HA 0.387 4.738 4.350 0.001 0.000 0.253 96 T C 1.354 176.060 174.700 0.009 0.000 1.038 96 T CA 1.116 63.220 62.100 0.007 0.000 0.962 96 T CB 0.408 69.279 68.868 0.006 0.000 1.018 96 T HN 1.241 nan 8.240 nan 0.000 0.521 97 T N -1.027 113.534 114.554 0.011 0.000 2.816 97 T HA 0.542 4.892 4.350 0.001 0.000 0.282 97 T C 1.818 176.527 174.700 0.015 0.000 0.993 97 T CA -0.007 62.102 62.100 0.014 0.000 0.994 97 T CB 0.945 69.824 68.868 0.018 0.000 1.025 97 T HN 0.104 nan 8.240 nan 0.000 0.529 98 G N -0.280 108.529 108.800 0.015 0.000 2.446 98 G HA2 -0.193 3.768 3.960 0.001 0.000 0.217 98 G HA3 -0.193 3.768 3.960 0.001 0.000 0.217 98 G C 1.521 176.429 174.900 0.014 0.000 1.168 98 G CA 0.868 45.975 45.100 0.013 0.000 0.771 98 G HN 0.736 nan 8.290 nan 0.000 0.551 99 V N 0.189 120.114 119.914 0.020 0.000 2.515 99 V HA -0.145 3.976 4.120 0.001 0.000 0.250 99 V C 2.836 178.946 176.094 0.026 0.000 1.058 99 V CA 2.044 64.359 62.300 0.025 0.000 1.064 99 V CB -0.612 31.233 31.823 0.037 0.000 0.675 99 V HN 0.487 nan 8.190 nan 0.000 0.461 100 C N -0.799 118.515 119.300 0.022 0.000 2.446 100 C HA -0.078 4.383 4.460 0.001 0.000 0.277 100 C C 2.619 177.618 174.990 0.015 0.000 1.275 100 C CA 1.198 60.227 59.018 0.019 0.000 1.727 100 C CB -0.848 26.900 27.740 0.013 0.000 2.010 100 C HN 0.487 nan 8.230 nan 0.000 0.486 101 V N 0.914 120.836 119.914 0.013 0.000 2.358 101 V HA -0.176 3.944 4.120 0.001 0.000 0.246 101 V C 2.285 178.386 176.094 0.012 0.000 1.047 101 V CA 1.720 64.027 62.300 0.011 0.000 1.035 101 V CB -0.573 31.256 31.823 0.010 0.000 0.658 101 V HN 0.546 nan 8.190 nan 0.000 0.452 102 L N -0.090 121.141 121.223 0.013 0.000 2.156 102 L HA -0.053 4.288 4.340 0.001 0.000 0.208 102 L C 2.693 179.574 176.870 0.018 0.000 1.095 102 L CA 1.261 56.109 54.840 0.013 0.000 0.770 102 L CB -0.727 41.337 42.059 0.009 0.000 0.914 102 L HN 0.348 nan 8.230 nan 0.000 0.439 103 A N 0.245 123.079 122.820 0.023 0.000 1.898 103 A HA -0.126 4.195 4.320 0.001 0.000 0.216 103 A C 2.549 180.145 177.584 0.021 0.000 1.181 103 A CA 1.555 53.609 52.037 0.028 0.000 0.620 103 A CB -0.611 18.411 19.000 0.037 0.000 0.819 103 A HN 0.368 nan 8.150 nan 0.000 0.442 104 A N -1.132 121.697 122.820 0.016 0.000 1.940 104 A HA -0.199 4.122 4.320 0.001 0.000 0.219 104 A C 2.098 179.688 177.584 0.010 0.000 1.176 104 A CA 1.684 53.727 52.037 0.011 0.000 0.631 104 A CB -0.457 18.548 19.000 0.008 0.000 0.814 104 A HN 0.484 nan 8.150 nan 0.000 0.446 105 Q N -0.758 119.049 119.800 0.012 0.000 2.167 105 Q HA -0.049 4.291 4.340 0.001 0.000 0.202 105 Q C 2.100 178.107 176.000 0.011 0.000 0.970 105 Q CA 1.494 57.303 55.803 0.011 0.000 0.855 105 Q CB -0.497 28.248 28.738 0.012 0.000 0.911 105 Q HN 0.668 nan 8.270 nan 0.000 0.438 106 A N -0.612 122.216 122.820 0.014 0.000 2.251 106 A HA 0.351 4.671 4.320 0.001 0.000 0.209 106 A C 1.356 178.946 177.584 0.009 0.000 1.187 106 A CA 0.790 52.835 52.037 0.013 0.000 0.823 106 A CB -0.102 18.910 19.000 0.019 0.000 0.846 106 A HN 0.372 nan 8.150 nan 0.000 0.486 107 G N -1.512 107.293 108.800 0.009 0.000 2.198 107 G HA2 0.086 4.046 3.960 0.001 0.000 0.260 107 G HA3 0.086 4.046 3.960 0.001 0.000 0.260 107 G C 0.311 175.215 174.900 0.006 0.000 1.025 107 G CA 0.541 45.644 45.100 0.005 0.000 0.769 107 G HN 1.563 nan 8.290 nan 0.000 0.507 108 A N -1.109 121.720 122.820 0.014 0.000 2.311 108 A HA 1.025 5.345 4.320 0.001 0.000 0.334 108 A C 0.269 177.876 177.584 0.038 0.000 1.139 108 A CA 0.656 52.707 52.037 0.023 0.000 0.830 108 A CB 1.130 20.149 19.000 0.031 0.000 1.234 108 A HN 1.701 nan 8.150 nan 0.000 0.483 109 K N 0.474 120.912 120.400 0.064 0.000 2.159 109 K HA 0.636 4.957 4.320 0.001 0.000 0.266 109 K C -0.747 175.930 176.600 0.129 0.000 0.975 109 K CA -0.537 55.789 56.287 0.064 0.000 0.865 109 K CB 1.181 33.718 32.500 0.061 0.000 1.087 109 K HN 0.883 nan 8.250 nan 0.000 0.446 110 V N 4.291 124.238 119.914 0.054 0.000 2.407 110 V HA 0.274 4.395 4.120 0.001 0.000 0.278 110 V C -0.116 175.996 176.094 0.030 0.000 1.037 110 V CA -0.731 61.625 62.300 0.093 0.000 0.900 110 V CB 0.701 32.555 31.823 0.052 0.000 0.983 110 V HN 0.888 nan 8.190 nan 0.000 0.459 111 H N 3.561 122.690 119.070 0.098 0.000 2.541 111 H HA 0.391 4.948 4.556 0.001 0.000 0.316 111 H C -0.775 174.601 175.328 0.079 0.000 1.043 111 H CA -0.510 55.608 56.048 0.118 0.000 1.232 111 H CB 1.973 31.861 29.762 0.211 0.000 1.406 111 H HN 0.422 nan 8.280 nan 0.000 0.469 112 V N 6.596 126.574 119.914 0.107 0.000 2.406 112 V HA 0.238 4.359 4.120 0.001 0.000 0.272 112 V C 0.536 176.648 176.094 0.029 0.000 1.043 112 V CA -0.323 62.013 62.300 0.060 0.000 0.915 112 V CB 0.722 32.561 31.823 0.027 0.000 0.988 112 V HN 0.571 nan 8.190 nan 0.000 0.466 113 I N 3.736 124.310 120.570 0.006 0.000 2.436 113 I HA 0.386 4.557 4.170 0.001 0.000 0.289 113 I C -0.664 175.425 176.117 -0.048 0.000 1.010 113 I CA -0.498 60.766 61.300 -0.060 0.000 1.098 113 I CB 2.075 40.002 38.000 -0.123 0.000 1.266 113 I HN 0.500 nan 8.210 nan 0.000 0.434 114 D N 6.129 126.492 120.400 -0.062 0.000 2.347 114 D HA 0.246 4.886 4.640 0.001 0.000 0.235 114 D C 0.528 176.781 176.300 -0.077 0.000 1.149 114 D CA -0.341 53.629 54.000 -0.050 0.000 0.850 114 D CB 1.704 42.476 40.800 -0.047 0.000 1.061 114 D HN 0.362 nan 8.370 nan 0.000 0.487 115 V N 1.470 121.350 119.914 -0.057 0.000 3.528 115 V HA 0.582 4.703 4.120 0.001 0.000 0.294 115 V C 0.948 176.957 176.094 -0.141 0.000 1.404 115 V CA 0.331 62.568 62.300 -0.105 0.000 1.065 115 V CB 0.379 32.171 31.823 -0.052 0.000 0.904 115 V HN 0.631 nan 8.190 nan 0.000 0.435 116 G N 0.655 109.443 108.800 -0.020 0.000 4.571 116 G HA2 0.204 4.165 3.960 0.001 0.000 0.226 116 G HA3 0.204 4.165 3.960 0.001 0.000 0.226 116 G C -0.357 174.599 174.900 0.095 0.000 1.529 116 G CA -0.566 44.587 45.100 0.088 0.000 1.161 116 G HN 0.315 nan 8.290 nan 0.000 0.572 117 I N 1.035 121.617 120.570 0.021 0.000 2.588 117 I HA 0.120 4.291 4.170 0.001 0.000 0.283 117 I C 0.048 176.161 176.117 -0.007 0.000 1.119 117 I CA -0.117 61.184 61.300 0.001 0.000 1.419 117 I CB 1.126 39.118 38.000 -0.012 0.000 1.394 117 I HN 0.028 nan 8.210 nan 0.000 0.562 118 D N 6.475 126.861 120.400 -0.023 0.000 2.619 118 D HA 0.548 5.188 4.640 0.001 0.000 0.224 118 D C -0.401 175.872 176.300 -0.045 0.000 1.133 118 D CA 0.190 54.171 54.000 -0.031 0.000 1.017 118 D CB 0.045 40.816 40.800 -0.047 0.000 1.077 118 D HN 0.656 nan 8.370 nan 0.000 0.503 119 A N 2.170 124.969 122.820 -0.034 0.000 2.483 119 A HA 0.387 4.708 4.320 0.001 0.000 0.294 119 A C -0.638 176.929 177.584 -0.029 0.000 1.077 119 A CA -0.864 51.152 52.037 -0.036 0.000 0.633 119 A CB 0.573 19.549 19.000 -0.041 0.000 1.318 119 A HN 0.238 nan 8.150 nan 0.000 0.455 120 E N 0.709 120.893 120.200 -0.027 0.000 2.404 120 E HA 0.359 4.710 4.350 0.001 0.000 0.261 120 E C -2.210 174.375 176.600 -0.024 0.000 1.074 120 E CA -1.264 55.122 56.400 -0.024 0.000 0.917 120 E CB 0.036 29.724 29.700 -0.021 0.000 0.965 120 E HN 0.336 nan 8.360 nan 0.000 0.433 121 P HA -0.042 nan 4.420 nan 0.000 0.265 121 P C -0.777 176.510 177.300 -0.022 0.000 1.187 121 P CA 0.678 63.763 63.100 -0.026 0.000 0.766 121 P CB 0.356 32.041 31.700 -0.026 0.000 0.820 122 I N 5.009 125.566 120.570 -0.022 0.000 2.339 122 I HA 0.272 4.443 4.170 0.001 0.000 0.290 122 I C -2.069 174.039 176.117 -0.016 0.000 0.994 122 I CA -2.567 58.722 61.300 -0.018 0.000 1.191 122 I CB 1.460 39.450 38.000 -0.016 0.000 1.343 122 I HN 0.164 nan 8.210 nan 0.000 0.458 123 P HA 0.139 nan 4.420 nan 0.000 0.268 123 P C 0.818 178.112 177.300 -0.010 0.000 1.204 123 P CA 0.456 63.550 63.100 -0.011 0.000 0.768 123 P CB 0.741 32.435 31.700 -0.010 0.000 0.842 124 G N 0.944 109.739 108.800 -0.009 0.000 2.195 124 G HA2 -0.197 3.764 3.960 0.001 0.000 0.246 124 G HA3 -0.197 3.764 3.960 0.001 0.000 0.246 124 G C -0.005 174.890 174.900 -0.009 0.000 0.984 124 G CA -0.138 44.956 45.100 -0.009 0.000 0.633 124 G HN 0.540 nan 8.290 nan 0.000 0.525 125 V N 1.815 121.722 119.914 -0.011 0.000 2.427 125 V HA 0.532 4.653 4.120 0.001 0.000 0.286 125 V C 1.079 177.160 176.094 -0.023 0.000 1.034 125 V CA -0.759 61.533 62.300 -0.014 0.000 0.893 125 V CB 1.828 33.641 31.823 -0.017 0.000 0.982 125 V HN 0.322 nan 8.190 nan 0.000 0.452 126 V N 4.513 124.410 119.914 -0.028 0.000 2.540 126 V HA 0.041 4.162 4.120 0.001 0.000 0.297 126 V C 0.603 176.644 176.094 -0.089 0.000 1.024 126 V CA 0.029 62.291 62.300 -0.062 0.000 1.105 126 V CB 0.352 32.098 31.823 -0.127 0.000 0.938 126 V HN 0.879 nan 8.190 nan 0.000 0.482 127 N N 5.659 124.311 118.700 -0.080 0.000 2.439 127 N HA 0.431 5.171 4.740 0.001 0.000 0.249 127 N C -0.208 175.237 175.510 -0.108 0.000 1.003 127 N CA -0.183 52.817 53.050 -0.083 0.000 0.942 127 N CB 0.968 39.419 38.487 -0.059 0.000 1.115 127 N HN 0.702 nan 8.380 nan 0.000 0.505 128 M N 2.009 121.532 119.600 -0.128 0.000 2.848 128 M HA 0.169 4.649 4.480 0.001 0.000 0.420 128 M C 0.141 176.340 176.300 -0.167 0.000 1.304 128 M CA -0.425 54.788 55.300 -0.146 0.000 0.844 128 M CB 0.773 33.270 32.600 -0.172 0.000 1.451 128 M HN 0.305 nan 8.290 nan 0.000 0.511 129 R N 1.080 121.489 120.500 -0.153 0.000 2.480 129 R HA 0.084 4.424 4.340 0.001 0.000 0.303 129 R C 0.495 176.635 176.300 -0.267 0.000 0.985 129 R CA 0.115 56.102 56.100 -0.188 0.000 1.051 129 R CB 0.767 30.993 30.300 -0.124 0.000 0.935 129 R HN 0.176 nan 8.270 nan 0.000 0.410 130 V N 4.031 123.658 119.914 -0.479 0.000 2.446 130 V HA 0.150 4.271 4.120 0.001 0.000 0.244 130 V C 0.745 176.591 176.094 -0.413 0.000 1.039 130 V CA 1.738 63.688 62.300 -0.584 0.000 1.045 130 V CB -0.210 30.913 31.823 -1.167 0.000 0.681 130 V HN 0.938 nan 8.190 nan 0.000 0.459 131 A N -1.132 121.469 122.820 -0.366 0.000 2.566 131 A HA 0.564 4.885 4.320 0.001 0.000 0.290 131 A C -0.590 177.027 177.584 0.056 0.000 1.071 131 A CA -0.754 51.248 52.037 -0.058 0.000 0.658 131 A CB 0.743 19.798 19.000 0.091 0.000 1.285 131 A HN 0.082 nan 8.150 nan 0.000 0.427 132 R N 0.900 121.435 120.500 0.059 0.000 3.247 132 R HA 0.420 4.760 4.340 0.001 0.000 0.212 132 R C 0.569 176.920 176.300 0.085 0.000 1.604 132 R CA 1.168 57.298 56.100 0.050 0.000 1.279 132 R CB -0.491 29.819 30.300 0.016 0.000 1.277 132 R HN 1.908 nan 8.270 nan 0.000 0.669 133 G N 0.912 109.802 108.800 0.151 0.000 2.705 133 G HA2 -0.237 3.724 3.960 0.001 0.000 0.686 133 G HA3 -0.237 3.724 3.960 0.001 0.000 0.686 133 G C 0.010 174.942 174.900 0.053 0.000 1.285 133 G CA -0.605 44.533 45.100 0.064 0.000 0.800 133 G HN 0.700 nan 8.290 nan 0.000 0.611 134 C N 0.912 119.993 119.300 -0.364 0.000 2.325 134 C HA 0.991 5.451 4.460 0.001 0.000 0.370 134 C C 1.523 176.377 174.990 -0.227 0.000 1.217 134 C CA 0.099 58.752 59.018 -0.608 0.000 2.254 134 C CB 0.944 27.955 27.740 -1.216 0.000 2.282 134 C HN 2.321 nan 8.230 nan 0.000 0.564 135 G N 1.306 110.015 108.800 -0.151 0.000 2.554 135 G HA2 0.214 4.175 3.960 0.001 0.000 0.238 135 G HA3 0.214 4.175 3.960 0.001 0.000 0.238 135 G C 0.057 174.932 174.900 -0.042 0.000 1.259 135 G CA -0.159 44.907 45.100 -0.057 0.000 0.843 135 G HN 1.012 nan 8.290 nan 0.000 0.582 136 N N 1.127 119.825 118.700 -0.004 0.000 2.406 136 N HA -0.022 4.718 4.740 0.001 0.000 0.265 136 N C 1.838 177.349 175.510 0.001 0.000 1.203 136 N CA -0.517 52.542 53.050 0.015 0.000 0.945 136 N CB 0.280 38.783 38.487 0.027 0.000 1.165 136 N HN 0.486 nan 8.380 nan 0.000 0.485 137 I N 1.167 121.736 120.570 -0.002 0.000 2.850 137 I HA -0.104 4.067 4.170 0.001 0.000 0.266 137 I C 1.538 177.648 176.117 -0.012 0.000 1.257 137 I CA 0.868 62.161 61.300 -0.012 0.000 1.465 137 I CB -0.242 37.750 38.000 -0.013 0.000 1.091 137 I HN 0.358 nan 8.210 nan 0.000 0.467 138 A N 1.734 124.550 122.820 -0.007 0.000 2.015 138 A HA -0.019 4.301 4.320 0.001 0.000 0.219 138 A C 2.215 179.793 177.584 -0.010 0.000 1.163 138 A CA 1.880 53.911 52.037 -0.011 0.000 0.646 138 A CB -0.561 18.432 19.000 -0.011 0.000 0.806 138 A HN 0.561 nan 8.150 nan 0.000 0.448 139 V N -5.277 114.633 119.914 -0.006 0.000 3.477 139 V HA 0.654 4.774 4.120 0.001 0.000 0.297 139 V C 0.664 176.755 176.094 -0.006 0.000 1.433 139 V CA 0.468 62.765 62.300 -0.005 0.000 1.052 139 V CB -0.419 31.404 31.823 -0.001 0.000 0.895 139 V HN 0.920 nan 8.190 nan 0.000 0.438 140 G N 0.482 109.277 108.800 -0.008 0.000 2.341 140 G HA2 0.443 4.404 3.960 0.001 0.000 0.299 140 G HA3 0.443 4.404 3.960 0.001 0.000 0.299 140 G C -3.511 171.380 174.900 -0.014 0.000 1.274 140 G CA -0.279 44.816 45.100 -0.009 0.000 0.853 140 G HN 0.079 nan 8.290 nan 0.000 0.493 141 P HA 0.379 nan 4.420 nan 0.000 0.274 141 P C 0.673 177.956 177.300 -0.027 0.000 1.237 141 P CA 0.660 63.750 63.100 -0.017 0.000 0.793 141 P CB 1.819 33.515 31.700 -0.006 0.000 0.977 142 A N 3.080 125.871 122.820 -0.048 0.000 2.016 142 A HA 0.112 4.432 4.320 0.001 0.000 0.217 142 A C 1.335 178.859 177.584 -0.100 0.000 1.162 142 A CA 1.358 53.329 52.037 -0.110 0.000 0.662 142 A CB -0.634 18.276 19.000 -0.151 0.000 0.812 142 A HN 0.768 nan 8.150 nan 0.000 0.450 143 M N -3.255 116.340 119.600 -0.007 0.000 3.147 143 M HA 0.459 4.939 4.480 0.001 0.000 0.276 143 M C -0.582 175.759 176.300 0.069 0.000 1.211 143 M CA -0.382 54.971 55.300 0.088 0.000 0.820 143 M CB 1.293 34.031 32.600 0.230 0.000 1.621 143 M HN 0.107 nan 8.290 nan 0.000 0.507 144 S N -0.008 115.740 115.700 0.080 0.000 2.652 144 S HA 0.447 4.918 4.470 0.001 0.000 0.270 144 S C 0.652 175.282 174.600 0.049 0.000 1.243 144 S CA -0.477 57.753 58.200 0.050 0.000 0.999 144 S CB 1.914 65.138 63.200 0.040 0.000 0.973 144 S HN 0.941 nan 8.310 nan 0.000 0.544 145 R N -0.306 120.214 120.500 0.033 0.000 2.096 145 R HA -0.034 4.307 4.340 0.001 0.000 0.235 145 R C 1.580 177.898 176.300 0.030 0.000 1.127 145 R CA 0.949 57.068 56.100 0.031 0.000 0.968 145 R CB -0.429 29.884 30.300 0.022 0.000 0.861 145 R HN 0.678 nan 8.270 nan 0.000 0.440 146 L N 0.891 122.128 121.223 0.024 0.000 2.056 146 L HA -0.155 4.186 4.340 0.001 0.000 0.207 146 L C 2.300 179.179 176.870 0.014 0.000 1.078 146 L CA 1.706 56.555 54.840 0.015 0.000 0.749 146 L CB -1.281 40.783 42.059 0.009 0.000 0.901 146 L HN 0.325 nan 8.230 nan 0.000 0.433 147 Q N -0.763 119.052 119.800 0.026 0.000 2.167 147 Q HA -0.125 4.216 4.340 0.001 0.000 0.202 147 Q C 2.323 178.344 176.000 0.035 0.000 0.970 147 Q CA 1.498 57.314 55.803 0.021 0.000 0.855 147 Q CB -0.053 28.721 28.738 0.060 0.000 0.911 147 Q HN 0.533 nan 8.270 nan 0.000 0.438 148 A N 1.304 124.161 122.820 0.062 0.000 1.854 148 A HA -0.195 4.126 4.320 0.001 0.000 0.214 148 A C 1.819 179.424 177.584 0.036 0.000 1.192 148 A CA 1.250 53.328 52.037 0.068 0.000 0.611 148 A CB -0.345 18.697 19.000 0.071 0.000 0.832 148 A HN 0.282 nan 8.150 nan 0.000 0.442 149 E N -0.141 120.073 120.200 0.025 0.000 2.110 149 E HA -0.127 4.224 4.350 0.001 0.000 0.193 149 E C 2.283 178.883 176.600 -0.000 0.000 0.988 149 E CA 0.915 57.322 56.400 0.012 0.000 0.804 149 E CB -0.275 29.431 29.700 0.011 0.000 0.745 149 E HN 0.611 nan 8.360 nan 0.000 0.458 150 A N 1.239 124.054 122.820 -0.007 0.000 1.873 150 A HA -0.162 4.158 4.320 0.001 0.000 0.215 150 A C 2.163 179.729 177.584 -0.031 0.000 1.186 150 A CA 1.012 53.036 52.037 -0.021 0.000 0.616 150 A CB -0.522 18.459 19.000 -0.031 0.000 0.823 150 A HN 0.218 nan 8.150 nan 0.000 0.442 151 L N -0.209 120.993 121.223 -0.034 0.000 2.083 151 L HA -0.077 4.264 4.340 0.001 0.000 0.209 151 L C 2.279 179.134 176.870 -0.025 0.000 1.083 151 L CA 1.494 56.307 54.840 -0.045 0.000 0.752 151 L CB -0.503 41.529 42.059 -0.044 0.000 0.899 151 L HN 0.407 nan 8.230 nan 0.000 0.433 152 L N -1.445 119.773 121.223 -0.008 0.000 2.012 152 L HA -0.254 4.087 4.340 0.001 0.000 0.210 152 L C 2.485 179.344 176.870 -0.017 0.000 1.073 152 L CA 0.956 55.791 54.840 -0.008 0.000 0.748 152 L CB -0.666 41.393 42.059 0.001 0.000 0.891 152 L HN 0.329 nan 8.230 nan 0.000 0.431 153 L N 0.088 121.301 121.223 -0.017 0.000 2.017 153 L HA -0.236 4.105 4.340 0.001 0.000 0.208 153 L C 2.521 179.382 176.870 -0.015 0.000 1.073 153 L CA 1.947 56.777 54.840 -0.018 0.000 0.745 153 L CB -0.813 41.237 42.059 -0.015 0.000 0.894 153 L HN 0.311 nan 8.230 nan 0.000 0.432 154 E N -0.531 119.658 120.200 -0.019 0.000 2.038 154 E HA -0.180 4.170 4.350 0.001 0.000 0.195 154 E C 2.118 178.720 176.600 0.004 0.000 1.000 154 E CA 1.882 58.273 56.400 -0.015 0.000 0.803 154 E CB -0.219 29.455 29.700 -0.043 0.000 0.750 154 E HN 0.279 nan 8.360 nan 0.000 0.448 155 V N 0.247 120.153 119.914 -0.015 0.000 2.407 155 V HA -0.235 3.885 4.120 0.001 0.000 0.248 155 V C 2.416 178.521 176.094 0.018 0.000 1.055 155 V CA 1.830 64.131 62.300 0.002 0.000 1.049 155 V CB -0.665 31.142 31.823 -0.026 0.000 0.662 155 V HN 0.235 nan 8.190 nan 0.000 0.455 156 S N -0.210 115.478 115.700 -0.020 0.000 2.359 156 S HA -0.253 4.217 4.470 0.001 0.000 0.224 156 S C 2.489 177.059 174.600 -0.049 0.000 1.035 156 S CA 2.154 60.321 58.200 -0.055 0.000 1.018 156 S CB -0.451 62.717 63.200 -0.054 0.000 0.876 156 S HN 0.727 nan 8.310 nan 0.000 0.448 157 R N 0.352 120.845 120.500 -0.011 0.000 2.081 157 R HA -0.073 4.267 4.340 0.001 0.000 0.235 157 R C 1.981 178.289 176.300 0.012 0.000 1.131 157 R CA 2.004 58.100 56.100 -0.006 0.000 0.960 157 R CB -1.915 28.391 30.300 0.011 0.000 0.856 157 R HN 0.634 nan 8.270 nan 0.000 0.436 158 Y N 2.023 122.281 120.300 -0.071 0.000 2.128 158 Y HA -0.234 4.316 4.550 0.001 0.000 0.284 158 Y C 2.587 178.432 175.900 -0.092 0.000 1.154 158 Y CA 2.585 60.647 58.100 -0.063 0.000 1.149 158 Y CB -0.413 38.013 38.460 -0.057 0.000 0.976 158 Y HN 0.326 nan 8.280 nan 0.000 0.505 159 T N -1.099 113.402 114.554 -0.088 0.000 2.674 159 T HA -0.271 4.080 4.350 0.001 0.000 0.265 159 T C 2.028 176.549 174.700 -0.297 0.000 1.039 159 T CA 1.617 63.536 62.100 -0.302 0.000 1.150 159 T CB -1.170 67.457 68.868 -0.402 0.000 0.864 159 T HN 0.568 nan 8.240 nan 0.000 0.427 160 c N 1.983 120.461 118.600 -0.202 0.000 2.448 160 c HA 0.038 4.608 4.570 0.001 0.000 0.280 160 c C 2.878 176.925 174.090 -0.072 0.000 1.398 160 c CA 0.949 57.208 56.329 -0.117 0.000 1.774 160 c CB -1.563 40.884 42.510 -0.105 0.000 1.888 160 c HN 0.757 nan 8.230 nan 0.000 0.519 161 D N -0.316 120.015 120.400 -0.115 0.000 2.183 161 D HA -0.035 4.606 4.640 0.001 0.000 0.203 161 D C 1.895 178.123 176.300 -0.119 0.000 0.969 161 D CA 0.965 54.898 54.000 -0.112 0.000 0.842 161 D CB -0.337 40.383 40.800 -0.134 0.000 0.957 161 D HN 0.370 nan 8.370 nan 0.000 0.484 162 L N 0.278 121.404 121.223 -0.162 0.000 2.191 162 L HA 0.020 4.360 4.340 0.001 0.000 0.212 162 L C 3.210 180.087 176.870 0.011 0.000 1.103 162 L CA 1.693 56.471 54.840 -0.103 0.000 0.769 162 L CB -1.160 40.849 42.059 -0.083 0.000 0.908 162 L HN 0.403 nan 8.230 nan 0.000 0.438 163 A N -0.722 122.154 122.820 0.093 0.000 1.908 163 A HA -0.258 4.062 4.320 0.001 0.000 0.218 163 A C 2.188 179.775 177.584 0.005 0.000 1.181 163 A CA 1.433 53.518 52.037 0.080 0.000 0.627 163 A CB -0.419 18.645 19.000 0.106 0.000 0.818 163 A HN 0.473 nan 8.150 nan 0.000 0.445 164 Q N -1.284 118.510 119.800 -0.010 0.000 2.135 164 Q HA -0.226 4.115 4.340 0.001 0.000 0.204 164 Q C 2.374 178.361 176.000 -0.022 0.000 0.981 164 Q CA 1.967 57.759 55.803 -0.019 0.000 0.856 164 Q CB -0.306 28.418 28.738 -0.024 0.000 0.902 164 Q HN 0.729 nan 8.270 nan 0.000 0.425 165 R N 0.282 120.765 120.500 -0.028 0.000 2.328 165 R HA 0.122 4.462 4.340 0.001 0.000 0.200 165 R C 1.400 177.682 176.300 -0.031 0.000 0.983 165 R CA 1.101 57.186 56.100 -0.025 0.000 1.062 165 R CB -0.758 29.529 30.300 -0.022 0.000 0.956 165 R HN 0.530 nan 8.270 nan 0.000 0.479 166 G N -1.732 107.044 108.800 -0.040 0.000 2.179 166 G HA2 -0.169 3.791 3.960 0.001 0.000 0.220 166 G HA3 -0.169 3.791 3.960 0.001 0.000 0.220 166 G C 0.191 175.035 174.900 -0.093 0.000 0.990 166 G CA -0.013 45.055 45.100 -0.053 0.000 0.646 166 G HN 0.634 nan 8.290 nan 0.000 0.517 167 V N 1.985 121.820 119.914 -0.130 0.000 2.555 167 V HA 0.500 4.620 4.120 0.001 0.000 0.286 167 V C 1.603 177.496 176.094 -0.335 0.000 1.044 167 V CA 1.317 63.449 62.300 -0.280 0.000 1.026 167 V CB 1.246 32.823 31.823 -0.409 0.000 0.981 167 V HN 0.760 nan 8.190 nan 0.000 0.480 168 T N 1.759 116.109 114.554 -0.340 0.000 2.975 168 T HA 0.308 4.659 4.350 0.001 0.000 0.261 168 T C -0.138 174.399 174.700 -0.272 0.000 0.984 168 T CA -0.051 61.909 62.100 -0.234 0.000 0.911 168 T CB 0.298 69.097 68.868 -0.115 0.000 1.127 168 T HN 0.296 nan 8.240 nan 0.000 0.514 169 L N 1.329 122.304 121.223 -0.413 0.000 2.406 169 L HA 0.757 5.097 4.340 0.001 0.000 0.272 169 L C -1.924 174.705 176.870 -0.402 0.000 0.980 169 L CA -1.515 53.166 54.840 -0.266 0.000 0.831 169 L CB 1.359 43.350 42.059 -0.113 0.000 1.253 169 L HN 0.123 nan 8.230 nan 0.000 0.406 170 F N 2.550 122.513 119.950 0.022 0.000 2.470 170 F HA 0.843 5.371 4.527 0.001 0.000 0.329 170 F C 0.963 176.789 175.800 0.044 0.000 1.072 170 F CA -0.392 57.620 58.000 0.021 0.000 0.989 170 F CB 2.298 41.300 39.000 0.004 0.000 1.193 170 F HN 0.598 nan 8.300 nan 0.000 0.481 171 G N 0.796 109.747 108.800 0.253 0.000 2.542 171 G HA2 0.571 4.531 3.960 0.001 0.000 0.311 171 G HA3 0.571 4.531 3.960 0.001 0.000 0.311 171 G C -2.119 172.880 174.900 0.166 0.000 1.298 171 G CA -0.783 44.422 45.100 0.175 0.000 0.973 171 G HN 0.607 nan 8.290 nan 0.000 0.487 172 V N 1.069 121.061 119.914 0.131 0.000 2.715 172 V HA 1.003 5.123 4.120 0.001 0.000 0.310 172 V C 0.353 176.499 176.094 0.087 0.000 1.054 172 V CA 0.449 62.809 62.300 0.101 0.000 0.928 172 V CB 1.837 33.705 31.823 0.074 0.000 1.007 172 V HN 1.330 nan 8.190 nan 0.000 0.437 173 G N 4.311 113.158 108.800 0.077 0.000 2.649 173 G HA2 0.762 4.723 3.960 0.001 0.000 0.290 173 G HA3 0.762 4.723 3.960 0.001 0.000 0.290 173 G C -1.707 173.230 174.900 0.061 0.000 1.426 173 G CA -0.323 44.817 45.100 0.067 0.000 0.794 173 G HN 0.946 nan 8.290 nan 0.000 0.483 174 E N -1.506 118.729 120.200 0.058 0.000 2.456 174 E HA 0.815 5.165 4.350 0.001 0.000 0.276 174 E C -1.682 174.958 176.600 0.067 0.000 0.981 174 E CA -1.163 55.276 56.400 0.065 0.000 0.814 174 E CB 2.229 31.971 29.700 0.069 0.000 1.382 174 E HN 0.990 nan 8.360 nan 0.000 0.459 175 L N -0.264 121.006 121.223 0.079 0.000 2.661 175 L HA 0.780 5.121 4.340 0.001 0.000 0.263 175 L C -1.302 175.631 176.870 0.104 0.000 0.956 175 L CA 0.551 55.437 54.840 0.076 0.000 0.918 175 L CB 1.816 43.909 42.059 0.056 0.000 1.280 175 L HN 0.930 nan 8.230 nan 0.000 0.416 176 G N 5.536 114.411 108.800 0.125 0.000 2.193 176 G HA2 0.412 4.373 3.960 0.001 0.000 0.305 176 G HA3 0.412 4.373 3.960 0.001 0.000 0.305 176 G C -1.035 173.968 174.900 0.172 0.000 1.427 176 G CA -0.853 44.363 45.100 0.194 0.000 1.137 176 G HN 0.277 nan 8.290 nan 0.000 0.576 177 M N 1.742 121.437 119.600 0.158 0.000 2.260 177 M HA 0.363 4.844 4.480 0.001 0.000 0.348 177 M C 1.385 177.835 176.300 0.252 0.000 1.342 177 M CA 1.088 56.503 55.300 0.191 0.000 1.040 177 M CB 0.140 32.843 32.600 0.172 0.000 1.810 177 M HN 1.921 nan 8.290 nan 0.000 0.453 178 A N 3.302 126.225 122.820 0.172 0.000 3.384 178 A HA -0.249 4.072 4.320 0.001 0.000 0.260 178 A C 1.073 178.544 177.584 -0.189 0.000 1.168 178 A CA 1.200 53.271 52.037 0.057 0.000 1.253 178 A CB -2.444 16.678 19.000 0.204 0.000 1.122 178 A HN 0.923 nan 8.150 nan 0.000 0.934 179 N N 0.739 119.263 118.700 -0.293 0.000 2.520 179 N HA -0.062 4.679 4.740 0.001 0.000 0.185 179 N C 1.162 176.578 175.510 -0.157 0.000 1.068 179 N CA 2.103 54.868 53.050 -0.474 0.000 0.911 179 N CB -1.410 36.896 38.487 -0.302 0.000 0.961 179 N HN 1.072 nan 8.380 nan 0.000 0.446 180 T N -5.213 109.318 114.554 -0.038 0.000 3.118 180 T HA 0.032 4.383 4.350 0.001 0.000 0.260 180 T C 1.496 176.240 174.700 0.074 0.000 1.139 180 T CA 0.918 63.072 62.100 0.089 0.000 1.085 180 T CB -0.614 68.297 68.868 0.072 0.000 0.934 180 T HN 0.095 nan 8.240 nan 0.000 0.518 181 T N 2.898 117.440 114.554 -0.020 0.000 2.735 181 T HA 0.052 4.403 4.350 0.001 0.000 0.256 181 T C -0.428 174.269 174.700 -0.005 0.000 1.042 181 T CA 1.134 63.224 62.100 -0.017 0.000 1.147 181 T CB -1.013 67.826 68.868 -0.048 0.000 0.865 181 T HN 0.399 nan 8.240 nan 0.000 0.421 182 P HA -0.004 nan 4.420 nan 0.000 0.218 182 P C 1.357 178.658 177.300 0.000 0.000 1.149 182 P CA 1.226 64.314 63.100 -0.020 0.000 0.817 182 P CB -0.151 31.541 31.700 -0.014 0.000 0.785 183 A N 0.837 123.663 122.820 0.011 0.000 1.902 183 A HA -0.085 4.236 4.320 0.001 0.000 0.217 183 A C 2.532 180.149 177.584 0.055 0.000 1.181 183 A CA 2.293 54.321 52.037 -0.015 0.000 0.623 183 A CB -1.547 17.433 19.000 -0.032 0.000 0.818 183 A HN 0.241 nan 8.150 nan 0.000 0.443 184 A N -0.237 122.717 122.820 0.223 0.000 1.898 184 A HA 0.192 4.512 4.320 0.001 0.000 0.216 184 A C 2.502 180.149 177.584 0.104 0.000 1.181 184 A CA 1.999 54.193 52.037 0.262 0.000 0.620 184 A CB -0.994 18.120 19.000 0.190 0.000 0.819 184 A HN 1.049 nan 8.150 nan 0.000 0.442 185 A N -0.622 122.222 122.820 0.040 0.000 1.877 185 A HA -0.153 4.168 4.320 0.001 0.000 0.216 185 A C 2.279 179.830 177.584 -0.055 0.000 1.186 185 A CA 1.899 53.928 52.037 -0.014 0.000 0.620 185 A CB -0.531 18.451 19.000 -0.030 0.000 0.822 185 A HN 0.524 nan 8.150 nan 0.000 0.443 186 M N -0.801 118.769 119.600 -0.049 0.000 2.086 186 M HA -0.144 4.337 4.480 0.001 0.000 0.261 186 M C 2.128 178.427 176.300 -0.002 0.000 1.067 186 M CA 1.532 56.779 55.300 -0.088 0.000 1.116 186 M CB -0.346 32.274 32.600 0.032 0.000 1.348 186 M HN 0.275 nan 8.290 nan 0.000 0.407 187 V N -0.729 119.215 119.914 0.050 0.000 2.332 187 V HA -0.280 3.840 4.120 0.001 0.000 0.248 187 V C 2.425 178.536 176.094 0.028 0.000 1.055 187 V CA 2.135 64.478 62.300 0.072 0.000 1.038 187 V CB -0.849 31.024 31.823 0.084 0.000 0.651 187 V HN 0.556 nan 8.190 nan 0.000 0.450 188 S N -0.316 115.390 115.700 0.010 0.000 2.356 188 S HA -0.177 4.294 4.470 0.001 0.000 0.223 188 S C 1.985 176.547 174.600 -0.064 0.000 1.032 188 S CA 2.057 60.246 58.200 -0.020 0.000 1.005 188 S CB -0.223 62.969 63.200 -0.014 0.000 0.867 188 S HN 0.326 nan 8.310 nan 0.000 0.449 189 V N 0.937 120.774 119.914 -0.127 0.000 2.307 189 V HA -0.071 4.049 4.120 0.001 0.000 0.245 189 V C 2.200 178.191 176.094 -0.172 0.000 1.045 189 V CA 1.878 64.056 62.300 -0.203 0.000 1.024 189 V CB -0.927 30.681 31.823 -0.358 0.000 0.651 189 V HN 0.485 nan 8.190 nan 0.000 0.449 190 F N 0.543 120.449 119.950 -0.073 0.000 2.234 190 F HA -0.098 4.429 4.527 0.001 0.000 0.299 190 F C 2.514 178.223 175.800 -0.152 0.000 1.087 190 F CA 1.686 59.635 58.000 -0.084 0.000 1.340 190 F CB -1.109 37.842 39.000 -0.081 0.000 1.031 190 F HN 0.094 nan 8.300 nan 0.000 0.500 191 T N -1.741 112.773 114.554 -0.067 0.000 2.976 191 T HA 0.219 4.570 4.350 0.001 0.000 0.257 191 T C 1.819 176.412 174.700 -0.177 0.000 1.051 191 T CA 1.118 62.976 62.100 -0.405 0.000 1.141 191 T CB -0.376 68.190 68.868 -0.504 0.000 0.881 191 T HN 0.402 nan 8.240 nan 0.000 0.461 192 G N 1.367 110.124 108.800 -0.072 0.000 2.157 192 G HA2 -0.227 3.734 3.960 0.001 0.000 0.239 192 G HA3 -0.227 3.734 3.960 0.001 0.000 0.239 192 G C 0.280 175.174 174.900 -0.009 0.000 0.982 192 G CA 0.141 45.230 45.100 -0.019 0.000 0.650 192 G HN 0.528 nan 8.290 nan 0.000 0.527 193 S N -0.003 115.682 115.700 -0.025 0.000 2.601 193 S HA 0.491 4.962 4.470 0.001 0.000 0.271 193 S C 0.147 174.748 174.600 0.003 0.000 1.305 193 S CA -0.108 58.093 58.200 0.003 0.000 1.022 193 S CB 1.578 64.784 63.200 0.010 0.000 0.940 193 S HN 0.500 nan 8.310 nan 0.000 0.525 194 D N 0.659 121.065 120.400 0.010 0.000 2.362 194 D HA 0.398 5.039 4.640 0.001 0.000 0.242 194 D C 1.047 177.352 176.300 0.008 0.000 1.132 194 D CA 0.127 54.130 54.000 0.005 0.000 0.907 194 D CB 0.791 41.595 40.800 0.006 0.000 1.195 194 D HN 0.429 nan 8.370 nan 0.000 0.429 195 A N 3.358 126.179 122.820 0.002 0.000 1.917 195 A HA -0.201 4.120 4.320 0.001 0.000 0.219 195 A C 2.224 179.810 177.584 0.004 0.000 1.182 195 A CA 2.711 54.750 52.037 0.004 0.000 0.633 195 A CB -1.386 17.611 19.000 -0.005 0.000 0.819 195 A HN 0.691 nan 8.150 nan 0.000 0.448 196 K N 0.118 120.518 120.400 -0.001 0.000 2.152 196 K HA -0.184 4.137 4.320 0.001 0.000 0.206 196 K C 1.688 178.288 176.600 -0.001 0.000 1.048 196 K CA 1.902 58.186 56.287 -0.004 0.000 0.933 196 K CB -0.855 31.642 32.500 -0.004 0.000 0.721 196 K HN 0.798 nan 8.250 nan 0.000 0.447 197 E N -0.307 119.899 120.200 0.010 0.000 2.285 197 E HA -0.015 4.336 4.350 0.001 0.000 0.194 197 E C 1.591 178.207 176.600 0.026 0.000 0.997 197 E CA 0.993 57.404 56.400 0.020 0.000 0.845 197 E CB 0.298 30.017 29.700 0.031 0.000 0.782 197 E HN 0.356 nan 8.360 nan 0.000 0.491 198 V N 0.500 120.433 119.914 0.032 0.000 3.621 198 V HA 0.028 4.149 4.120 0.001 0.000 0.263 198 V C 0.638 176.727 176.094 -0.008 0.000 1.272 198 V CA 0.099 62.434 62.300 0.058 0.000 1.080 198 V CB 1.099 33.004 31.823 0.136 0.000 0.816 198 V HN -0.058 nan 8.190 nan 0.000 0.451 199 V N 2.038 121.938 119.914 -0.022 0.000 2.470 199 V HA 0.562 4.682 4.120 0.001 0.000 0.276 199 V C 0.920 176.947 176.094 -0.112 0.000 1.040 199 V CA 0.632 62.898 62.300 -0.057 0.000 1.008 199 V CB 0.449 32.252 31.823 -0.033 0.000 0.990 199 V HN 0.384 nan 8.190 nan 0.000 0.477 200 G N 3.548 112.239 108.800 -0.182 0.000 2.887 200 G HA2 0.549 4.510 3.960 0.001 0.000 0.277 200 G HA3 0.549 4.510 3.960 0.001 0.000 0.277 200 G C 0.618 175.445 174.900 -0.121 0.000 1.346 200 G CA -0.562 44.430 45.100 -0.181 0.000 1.058 200 G HN 0.833 nan 8.290 nan 0.000 0.535 201 I N -1.675 118.835 120.570 -0.099 0.000 3.684 201 I HA 0.334 4.504 4.170 0.001 0.000 0.304 201 I C 1.427 177.510 176.117 -0.056 0.000 1.278 201 I CA 0.468 61.729 61.300 -0.066 0.000 1.272 201 I CB -0.643 37.328 38.000 -0.047 0.000 1.029 201 I HN 0.841 nan 8.210 nan 0.000 0.458 202 G N 2.239 110.996 108.800 -0.072 0.000 2.651 202 G HA2 -0.407 3.554 3.960 0.001 0.000 0.315 202 G HA3 -0.407 3.554 3.960 0.001 0.000 0.315 202 G C 0.475 175.367 174.900 -0.013 0.000 1.258 202 G CA 0.581 45.657 45.100 -0.039 0.000 1.002 202 G HN 1.047 nan 8.290 nan 0.000 0.551 203 A N 0.639 123.462 122.820 0.006 0.000 3.056 203 A HA 0.538 4.859 4.320 0.001 0.000 0.274 203 A C 0.953 178.545 177.584 0.013 0.000 1.661 203 A CA 0.859 52.908 52.037 0.019 0.000 1.363 203 A CB -0.905 18.119 19.000 0.040 0.000 1.139 203 A HN 1.496 nan 8.150 nan 0.000 0.598 204 N N -0.549 118.153 118.700 0.002 0.000 2.738 204 N HA -0.154 4.587 4.740 0.001 0.000 0.249 204 N C -0.476 175.028 175.510 -0.009 0.000 1.047 204 N CA 0.669 53.718 53.050 -0.002 0.000 0.707 204 N CB -1.240 37.252 38.487 0.007 0.000 0.937 204 N HN 0.618 nan 8.380 nan 0.000 0.545 205 L N 1.062 122.272 121.223 -0.021 0.000 2.367 205 L HA 0.369 4.710 4.340 0.001 0.000 0.275 205 L C -1.705 175.146 176.870 -0.031 0.000 1.129 205 L CA -0.992 53.829 54.840 -0.032 0.000 0.839 205 L CB 0.319 42.350 42.059 -0.046 0.000 1.133 205 L HN -0.020 nan 8.230 nan 0.000 0.453 206 P HA 0.122 nan 4.420 nan 0.000 0.266 206 P C -2.146 175.136 177.300 -0.030 0.000 1.195 206 P CA -0.409 62.675 63.100 -0.027 0.000 0.768 206 P CB 0.100 31.784 31.700 -0.027 0.000 0.838 207 P HA -0.233 nan 4.420 nan 0.000 0.217 207 P C 1.668 178.952 177.300 -0.028 0.000 1.148 207 P CA 2.036 65.121 63.100 -0.026 0.000 0.828 207 P CB -0.398 31.290 31.700 -0.021 0.000 0.783 208 S N -1.147 114.537 115.700 -0.027 0.000 2.423 208 S HA -0.030 4.440 4.470 0.001 0.000 0.231 208 S C 2.196 176.776 174.600 -0.034 0.000 1.014 208 S CA 1.604 59.788 58.200 -0.027 0.000 0.965 208 S CB -0.930 62.255 63.200 -0.025 0.000 0.785 208 S HN 0.467 nan 8.310 nan 0.000 0.495 209 R N 1.012 121.487 120.500 -0.041 0.000 2.310 209 R HA 0.510 4.850 4.340 0.001 0.000 0.202 209 R C 1.872 178.141 176.300 -0.052 0.000 0.933 209 R CA 0.738 56.807 56.100 -0.051 0.000 1.054 209 R CB -1.345 28.917 30.300 -0.064 0.000 0.985 209 R HN 0.700 nan 8.270 nan 0.000 0.489 210 I N 0.814 121.357 120.570 -0.045 0.000 2.286 210 I HA -0.238 3.932 4.170 0.001 0.000 0.248 210 I C 1.347 177.440 176.117 -0.041 0.000 1.115 210 I CA 1.376 62.650 61.300 -0.044 0.000 1.392 210 I CB -0.127 37.849 38.000 -0.039 0.000 1.065 210 I HN 0.268 nan 8.210 nan 0.000 0.418 211 D N 0.712 121.091 120.400 -0.036 0.000 2.117 211 D HA -0.207 4.434 4.640 0.001 0.000 0.197 211 D C 1.873 178.152 176.300 -0.036 0.000 0.987 211 D CA 1.314 55.295 54.000 -0.032 0.000 0.829 211 D CB -0.447 40.337 40.800 -0.028 0.000 0.961 211 D HN 0.291 nan 8.370 nan 0.000 0.460 212 N N 0.868 119.542 118.700 -0.043 0.000 2.120 212 N HA -0.166 4.574 4.740 0.001 0.000 0.188 212 N C 1.531 177.010 175.510 -0.051 0.000 1.024 212 N CA 1.229 54.251 53.050 -0.048 0.000 0.852 212 N CB 0.027 38.479 38.487 -0.060 0.000 1.003 212 N HN 0.030 nan 8.380 nan 0.000 0.424 213 K N -0.252 120.115 120.400 -0.055 0.000 2.057 213 K HA -0.067 4.253 4.320 0.001 0.000 0.207 213 K C 1.651 178.227 176.600 -0.039 0.000 1.049 213 K CA 1.178 57.433 56.287 -0.053 0.000 0.931 213 K CB -0.059 32.407 32.500 -0.057 0.000 0.714 213 K HN 0.042 nan 8.250 nan 0.000 0.440 214 V N 1.514 121.407 119.914 -0.034 0.000 2.343 214 V HA -0.255 3.866 4.120 0.001 0.000 0.247 214 V C 2.479 178.558 176.094 -0.024 0.000 1.051 214 V CA 2.491 64.775 62.300 -0.025 0.000 1.036 214 V CB -1.086 30.723 31.823 -0.023 0.000 0.654 214 V HN 0.656 nan 8.190 nan 0.000 0.451 215 D N -0.331 120.052 120.400 -0.027 0.000 2.104 215 D HA -0.184 4.457 4.640 0.001 0.000 0.194 215 D C 2.150 178.434 176.300 -0.027 0.000 0.994 215 D CA 1.878 55.863 54.000 -0.026 0.000 0.830 215 D CB -0.550 40.234 40.800 -0.027 0.000 0.959 215 D HN 0.267 nan 8.370 nan 0.000 0.452 216 V N 0.563 120.458 119.914 -0.032 0.000 2.287 216 V HA -0.216 3.905 4.120 0.001 0.000 0.248 216 V C 2.985 179.064 176.094 -0.026 0.000 1.053 216 V CA 1.647 63.928 62.300 -0.031 0.000 1.027 216 V CB -0.342 31.457 31.823 -0.039 0.000 0.646 216 V HN 0.522 nan 8.190 nan 0.000 0.447 217 V N -0.068 119.831 119.914 -0.024 0.000 2.332 217 V HA -0.269 3.851 4.120 0.001 0.000 0.248 217 V C 2.639 178.719 176.094 -0.023 0.000 1.055 217 V CA 2.080 64.368 62.300 -0.020 0.000 1.038 217 V CB -0.817 30.998 31.823 -0.012 0.000 0.651 217 V HN 0.483 nan 8.190 nan 0.000 0.450 218 R N -0.110 120.377 120.500 -0.022 0.000 2.073 218 R HA -0.154 4.187 4.340 0.001 0.000 0.234 218 R C 2.527 178.813 176.300 -0.024 0.000 1.134 218 R CA 1.650 57.736 56.100 -0.022 0.000 0.952 218 R CB -0.450 29.838 30.300 -0.019 0.000 0.850 218 R HN 0.470 nan 8.270 nan 0.000 0.433 219 R N 0.447 120.933 120.500 -0.022 0.000 2.091 219 R HA -0.110 4.231 4.340 0.001 0.000 0.238 219 R C 2.387 178.674 176.300 -0.023 0.000 1.136 219 R CA 1.511 57.598 56.100 -0.021 0.000 0.959 219 R CB -0.453 29.835 30.300 -0.020 0.000 0.856 219 R HN 0.236 nan 8.270 nan 0.000 0.437 220 A N 0.982 123.787 122.820 -0.025 0.000 1.940 220 A HA -0.158 4.163 4.320 0.001 0.000 0.219 220 A C 2.127 179.690 177.584 -0.035 0.000 1.176 220 A CA 1.343 53.363 52.037 -0.027 0.000 0.631 220 A CB -0.469 18.515 19.000 -0.028 0.000 0.814 220 A HN 0.209 nan 8.150 nan 0.000 0.446 221 I N -0.630 119.917 120.570 -0.038 0.000 2.233 221 I HA -0.187 3.983 4.170 0.001 0.000 0.243 221 I C 2.982 179.076 176.117 -0.039 0.000 1.093 221 I CA 0.896 62.168 61.300 -0.047 0.000 1.380 221 I CB -0.433 37.536 38.000 -0.051 0.000 1.067 221 I HN 0.337 nan 8.210 nan 0.000 0.413 222 A N 1.244 124.046 122.820 -0.030 0.000 1.908 222 A HA -0.178 4.143 4.320 0.001 0.000 0.218 222 A C 2.307 179.878 177.584 -0.023 0.000 1.181 222 A CA 1.594 53.616 52.037 -0.025 0.000 0.627 222 A CB -0.807 18.180 19.000 -0.020 0.000 0.818 222 A HN 0.379 nan 8.150 nan 0.000 0.445 223 I N -0.287 120.270 120.570 -0.022 0.000 2.286 223 I HA -0.196 3.974 4.170 0.001 0.000 0.245 223 I C 1.956 178.060 176.117 -0.021 0.000 1.104 223 I CA 1.099 62.388 61.300 -0.019 0.000 1.397 223 I CB -0.358 37.632 38.000 -0.016 0.000 1.072 223 I HN 0.355 nan 8.210 nan 0.000 0.417 224 N N 0.223 118.907 118.700 -0.026 0.000 2.376 224 N HA -0.075 4.666 4.740 0.001 0.000 0.177 224 N C 0.034 175.525 175.510 -0.033 0.000 1.024 224 N CA 0.383 53.416 53.050 -0.029 0.000 0.893 224 N CB 0.102 38.568 38.487 -0.035 0.000 0.980 224 N HN 0.219 nan 8.380 nan 0.000 0.439 225 Q N 0.281 120.058 119.800 -0.037 0.000 2.443 225 Q HA -0.125 4.215 4.340 0.001 0.000 0.337 225 Q C -2.364 173.608 176.000 -0.048 0.000 1.401 225 Q CA 0.448 56.227 55.803 -0.039 0.000 0.943 225 Q CB -1.614 27.107 28.738 -0.027 0.000 1.177 225 Q HN 0.436 nan 8.270 nan 0.000 0.394 226 P HA 0.031 nan 4.420 nan 0.000 0.271 226 P C 0.091 177.338 177.300 -0.089 0.000 1.216 226 P CA -0.159 62.888 63.100 -0.087 0.000 0.776 226 P CB 0.614 32.234 31.700 -0.133 0.000 0.881 227 N N 4.667 123.328 118.700 -0.066 0.000 2.402 227 N HA 0.079 4.819 4.740 0.001 0.000 0.252 227 N C -1.281 174.198 175.510 -0.052 0.000 1.118 227 N CA -2.463 50.562 53.050 -0.043 0.000 0.945 227 N CB 0.282 38.761 38.487 -0.013 0.000 1.147 227 N HN 0.246 nan 8.380 nan 0.000 0.495 228 P HA -0.161 nan 4.420 nan 0.000 0.223 228 P C 0.801 178.170 177.300 0.116 0.000 1.144 228 P CA 1.177 64.249 63.100 -0.047 0.000 0.783 228 P CB 0.200 31.880 31.700 -0.033 0.000 0.771 229 R N -0.209 120.338 120.500 0.079 0.000 2.317 229 R HA 0.065 4.406 4.340 0.001 0.000 0.208 229 R C 0.695 177.056 176.300 0.101 0.000 0.914 229 R CA 0.631 56.789 56.100 0.095 0.000 1.060 229 R CB -0.914 29.420 30.300 0.056 0.000 1.015 229 R HN 0.117 nan 8.270 nan 0.000 0.498 230 D N -0.880 119.581 120.400 0.102 0.000 2.446 230 D HA 0.308 4.948 4.640 0.001 0.000 0.251 230 D C 1.184 177.574 176.300 0.150 0.000 1.137 230 D CA -0.019 54.037 54.000 0.094 0.000 0.890 230 D CB 1.115 41.944 40.800 0.048 0.000 1.071 230 D HN 0.077 nan 8.370 nan 0.000 0.528 231 G N 3.128 112.054 108.800 0.209 0.000 2.442 231 G HA2 -0.214 3.747 3.960 0.001 0.000 0.219 231 G HA3 -0.214 3.747 3.960 0.001 0.000 0.219 231 G C 1.607 176.627 174.900 0.201 0.000 1.141 231 G CA 0.502 45.788 45.100 0.310 0.000 0.763 231 G HN 0.600 nan 8.290 nan 0.000 0.554 232 I N 0.638 121.275 120.570 0.111 0.000 2.315 232 I HA -0.105 4.066 4.170 0.001 0.000 0.248 232 I C 2.383 178.535 176.117 0.059 0.000 1.117 232 I CA 1.387 62.733 61.300 0.076 0.000 1.404 232 I CB -0.218 37.813 38.000 0.051 0.000 1.071 232 I HN 0.134 nan 8.210 nan 0.000 0.419 233 D N 0.781 121.209 120.400 0.047 0.000 2.117 233 D HA -0.152 4.488 4.640 0.001 0.000 0.197 233 D C 2.164 178.458 176.300 -0.009 0.000 0.987 233 D CA 1.203 55.213 54.000 0.016 0.000 0.829 233 D CB 0.154 40.958 40.800 0.007 0.000 0.961 233 D HN 0.052 nan 8.370 nan 0.000 0.460 234 V N 0.374 120.273 119.914 -0.026 0.000 2.295 234 V HA -0.206 3.914 4.120 0.001 0.000 0.246 234 V C 2.659 178.726 176.094 -0.045 0.000 1.049 234 V CA 1.264 63.493 62.300 -0.119 0.000 1.024 234 V CB -0.543 31.064 31.823 -0.360 0.000 0.648 234 V HN 0.308 nan 8.190 nan 0.000 0.447 235 L N 0.835 122.084 121.223 0.043 0.000 2.012 235 L HA -0.202 4.138 4.340 0.001 0.000 0.210 235 L C 2.770 179.661 176.870 0.034 0.000 1.073 235 L CA 2.108 56.985 54.840 0.061 0.000 0.748 235 L CB -0.677 41.439 42.059 0.094 0.000 0.891 235 L HN 0.580 nan 8.230 nan 0.000 0.431 236 S N -0.819 114.901 115.700 0.033 0.000 2.402 236 S HA -0.161 4.310 4.470 0.001 0.000 0.229 236 S C 1.884 176.486 174.600 0.002 0.000 1.021 236 S CA 0.812 59.030 58.200 0.030 0.000 0.974 236 S CB -0.128 63.094 63.200 0.037 0.000 0.800 236 S HN 0.384 nan 8.310 nan 0.000 0.484 237 K N 0.736 121.128 120.400 -0.014 0.000 2.029 237 K HA 0.126 4.446 4.320 0.001 0.000 0.205 237 K C 1.737 178.315 176.600 -0.037 0.000 1.042 237 K CA 1.401 57.672 56.287 -0.027 0.000 0.949 237 K CB -0.130 32.348 32.500 -0.038 0.000 0.740 237 K HN 0.443 nan 8.250 nan 0.000 0.442 238 V N -2.195 117.691 119.914 -0.047 0.000 3.214 238 V HA 0.356 4.477 4.120 0.001 0.000 0.330 238 V C 0.604 176.682 176.094 -0.026 0.000 1.403 238 V CA -0.273 62.000 62.300 -0.045 0.000 1.143 238 V CB 0.149 31.931 31.823 -0.068 0.000 1.098 238 V HN 0.227 nan 8.190 nan 0.000 0.463 239 G N 0.286 109.078 108.800 -0.013 0.000 2.882 239 G HA2 0.763 4.723 3.960 0.001 0.000 0.164 239 G HA3 0.763 4.723 3.960 0.001 0.000 0.164 239 G C 0.060 174.974 174.900 0.024 0.000 1.429 239 G CA -0.258 44.853 45.100 0.018 0.000 1.059 239 G HN 1.086 nan 8.290 nan 0.000 0.581 240 G N -2.639 106.178 108.800 0.028 0.000 2.623 240 G HA2 0.437 4.398 3.960 0.001 0.000 0.290 240 G HA3 0.437 4.398 3.960 0.001 0.000 0.290 240 G C 0.069 174.954 174.900 -0.025 0.000 1.437 240 G CA -0.624 44.433 45.100 -0.071 0.000 0.798 240 G HN 0.296 nan 8.290 nan 0.000 0.488 241 F N 0.284 120.194 119.950 -0.067 0.000 2.102 241 F HA -0.075 4.452 4.527 0.001 0.000 0.298 241 F C 2.784 178.568 175.800 -0.027 0.000 1.105 241 F CA 1.378 59.343 58.000 -0.059 0.000 1.239 241 F CB 0.185 39.126 39.000 -0.099 0.000 0.991 241 F HN 0.542 nan 8.300 nan 0.000 0.474 242 D N 0.938 121.436 120.400 0.164 0.000 2.117 242 D HA -0.191 4.450 4.640 0.001 0.000 0.197 242 D C 1.969 178.335 176.300 0.110 0.000 0.987 242 D CA 1.315 55.392 54.000 0.128 0.000 0.829 242 D CB -1.071 39.818 40.800 0.148 0.000 0.961 242 D HN 0.294 nan 8.370 nan 0.000 0.460 243 L N 0.177 121.473 121.223 0.122 0.000 2.093 243 L HA -0.105 4.236 4.340 0.001 0.000 0.208 243 L C 2.704 179.619 176.870 0.074 0.000 1.085 243 L CA 0.600 55.490 54.840 0.085 0.000 0.755 243 L CB -0.280 41.829 42.059 0.084 0.000 0.904 243 L HN -0.016 nan 8.230 nan 0.000 0.435 244 V N 0.203 120.173 119.914 0.095 0.000 2.343 244 V HA -0.198 3.923 4.120 0.001 0.000 0.247 244 V C 2.643 178.770 176.094 0.055 0.000 1.051 244 V CA 1.996 64.346 62.300 0.084 0.000 1.036 244 V CB -1.207 30.687 31.823 0.120 0.000 0.654 244 V HN 0.562 nan 8.190 nan 0.000 0.451 245 G N -0.614 108.220 108.800 0.057 0.000 2.440 245 G HA2 -0.288 3.673 3.960 0.001 0.000 0.218 245 G HA3 -0.288 3.673 3.960 0.001 0.000 0.218 245 G C 1.621 176.530 174.900 0.015 0.000 1.154 245 G CA 1.181 46.296 45.100 0.025 0.000 0.767 245 G HN 0.426 nan 8.290 nan 0.000 0.552 246 M N 0.421 120.037 119.600 0.027 0.000 2.159 246 M HA -0.076 4.404 4.480 0.001 0.000 0.263 246 M C 2.776 179.078 176.300 0.003 0.000 1.063 246 M CA 1.719 57.029 55.300 0.018 0.000 1.110 246 M CB -0.624 31.990 32.600 0.023 0.000 1.374 246 M HN 0.156 nan 8.290 nan 0.000 0.411 247 T N 0.249 114.808 114.554 0.008 0.000 2.746 247 T HA -0.096 4.254 4.350 0.001 0.000 0.267 247 T C 1.831 176.520 174.700 -0.019 0.000 1.039 247 T CA 1.593 63.691 62.100 -0.003 0.000 1.142 247 T CB -0.784 68.091 68.868 0.012 0.000 0.866 247 T HN 0.639 nan 8.240 nan 0.000 0.444 248 G N 1.024 109.814 108.800 -0.016 0.000 2.442 248 G HA2 -0.173 3.788 3.960 0.001 0.000 0.219 248 G HA3 -0.173 3.788 3.960 0.001 0.000 0.219 248 G C 1.698 176.558 174.900 -0.066 0.000 1.141 248 G CA 0.802 45.882 45.100 -0.033 0.000 0.763 248 G HN 0.432 nan 8.290 nan 0.000 0.554 249 V N 0.967 120.841 119.914 -0.067 0.000 2.343 249 V HA -0.225 3.895 4.120 0.001 0.000 0.247 249 V C 2.900 178.898 176.094 -0.159 0.000 1.051 249 V CA 2.170 64.393 62.300 -0.128 0.000 1.036 249 V CB -0.394 31.378 31.823 -0.086 0.000 0.654 249 V HN 0.390 nan 8.190 nan 0.000 0.451 250 M N -0.855 118.694 119.600 -0.086 0.000 2.117 250 M HA -0.161 4.320 4.480 0.001 0.000 0.262 250 M C 2.119 178.366 176.300 -0.088 0.000 1.065 250 M CA 1.910 57.172 55.300 -0.065 0.000 1.114 250 M CB -0.428 32.159 32.600 -0.022 0.000 1.361 250 M HN 0.263 nan 8.290 nan 0.000 0.408 251 L N -0.880 120.292 121.223 -0.084 0.000 2.109 251 L HA -0.066 4.275 4.340 0.001 0.000 0.207 251 L C 2.683 179.472 176.870 -0.134 0.000 1.086 251 L CA 1.161 55.949 54.840 -0.087 0.000 0.760 251 L CB -1.212 40.811 42.059 -0.060 0.000 0.910 251 L HN 0.398 nan 8.230 nan 0.000 0.437 252 G N -0.272 108.433 108.800 -0.159 0.000 2.402 252 G HA2 -0.215 3.746 3.960 0.001 0.000 0.216 252 G HA3 -0.215 3.746 3.960 0.001 0.000 0.216 252 G C 1.782 176.521 174.900 -0.269 0.000 1.162 252 G CA 0.786 45.767 45.100 -0.199 0.000 0.777 252 G HN 0.442 nan 8.290 nan 0.000 0.539 253 A N 1.156 123.775 122.820 -0.334 0.000 1.898 253 A HA 0.316 4.637 4.320 0.001 0.000 0.216 253 A C 2.817 180.202 177.584 -0.331 0.000 1.181 253 A CA 2.153 53.999 52.037 -0.318 0.000 0.620 253 A CB -0.792 18.056 19.000 -0.254 0.000 0.819 253 A HN 0.746 nan 8.150 nan 0.000 0.442 254 A N 0.039 122.635 122.820 -0.374 0.000 1.883 254 A HA -0.188 4.133 4.320 0.001 0.000 0.217 254 A C 2.182 179.415 177.584 -0.584 0.000 1.186 254 A CA 2.246 53.862 52.037 -0.701 0.000 0.624 254 A CB -0.485 18.340 19.000 -0.293 0.000 0.822 254 A HN 0.466 nan 8.150 nan 0.000 0.444 255 R N -0.360 119.960 120.500 -0.299 0.000 2.105 255 R HA -0.113 4.228 4.340 0.001 0.000 0.239 255 R C 1.773 177.961 176.300 -0.187 0.000 1.135 255 R CA 2.041 58.025 56.100 -0.195 0.000 0.967 255 R CB -1.512 28.710 30.300 -0.129 0.000 0.861 255 R HN 0.469 nan 8.270 nan 0.000 0.442 256 c N 0.031 118.509 118.600 -0.203 0.000 2.576 256 c HA 0.320 4.890 4.570 0.001 0.000 0.267 256 c C 1.248 175.258 174.090 -0.133 0.000 1.364 256 c CA 0.689 56.942 56.329 -0.127 0.000 1.723 256 c CB -1.467 40.997 42.510 -0.076 0.000 1.778 256 c HN 0.785 nan 8.230 nan 0.000 0.572 257 G N 0.989 109.607 108.800 -0.304 0.000 2.249 257 G HA2 -0.245 3.716 3.960 0.001 0.000 0.273 257 G HA3 -0.245 3.716 3.960 0.001 0.000 0.273 257 G C -0.172 174.698 174.900 -0.049 0.000 1.036 257 G CA 0.376 45.315 45.100 -0.268 0.000 0.824 257 G HN 0.544 nan 8.290 nan 0.000 0.504 258 L N 0.442 121.611 121.223 -0.090 0.000 2.319 258 L HA 0.633 4.974 4.340 0.001 0.000 0.267 258 L C -1.815 175.199 176.870 0.241 0.000 1.011 258 L CA -2.698 52.226 54.840 0.140 0.000 0.818 258 L CB 2.417 44.616 42.059 0.232 0.000 1.316 258 L HN -0.076 nan 8.230 nan 0.000 0.432 259 P HA 0.187 nan 4.420 nan 0.000 0.278 259 P C -1.275 176.185 177.300 0.266 0.000 1.238 259 P CA -0.233 63.019 63.100 0.254 0.000 0.794 259 P CB 1.673 33.472 31.700 0.164 0.000 0.955 260 V N 3.801 123.851 119.914 0.227 0.000 2.531 260 V HA 0.319 4.440 4.120 0.001 0.000 0.301 260 V C 0.325 176.521 176.094 0.169 0.000 1.034 260 V CA -0.759 61.668 62.300 0.212 0.000 0.865 260 V CB 1.813 33.724 31.823 0.148 0.000 0.995 260 V HN 0.414 nan 8.190 nan 0.000 0.424 261 L N 5.056 126.381 121.223 0.169 0.000 2.260 261 L HA 0.403 4.744 4.340 0.001 0.000 0.289 261 L C -0.274 176.686 176.870 0.149 0.000 1.057 261 L CA -0.471 54.463 54.840 0.157 0.000 0.811 261 L CB 1.253 43.404 42.059 0.153 0.000 1.184 261 L HN 0.446 nan 8.230 nan 0.000 0.429 262 L N 3.184 124.494 121.223 0.145 0.000 2.476 262 L HA 0.130 4.471 4.340 0.001 0.000 0.255 262 L C 0.524 177.499 176.870 0.175 0.000 1.218 262 L CA 0.779 55.706 54.840 0.145 0.000 0.819 262 L CB 0.479 42.635 42.059 0.161 0.000 1.119 262 L HN 0.614 nan 8.230 nan 0.000 0.485 263 D N -1.094 119.394 120.400 0.148 0.000 3.300 263 D HA 0.356 4.997 4.640 0.001 0.000 0.214 263 D C 0.318 176.696 176.300 0.129 0.000 1.227 263 D CA 0.528 54.648 54.000 0.199 0.000 1.341 263 D CB 0.179 41.058 40.800 0.131 0.000 0.921 263 D HN 0.497 nan 8.370 nan 0.000 0.175 264 G N -1.055 107.714 108.800 -0.051 0.000 2.890 264 G HA2 0.217 4.178 3.960 0.001 0.000 0.189 264 G HA3 0.217 4.178 3.960 0.001 0.000 0.189 264 G C 0.500 174.733 174.900 -1.111 0.000 1.342 264 G CA -0.261 44.575 45.100 -0.440 0.000 1.026 264 G HN 0.359 nan 8.290 nan 0.000 0.579 265 F N -0.126 119.265 119.950 -0.932 0.000 2.087 265 F HA -0.167 4.361 4.527 0.001 0.000 0.299 265 F C 2.464 178.010 175.800 -0.424 0.000 1.100 265 F CA 1.336 58.894 58.000 -0.736 0.000 1.226 265 F CB 0.143 38.995 39.000 -0.248 0.000 0.983 265 F HN 0.013 nan 8.300 nan 0.000 0.479 266 L N 0.220 121.280 121.223 -0.273 0.000 2.046 266 L HA -0.217 4.124 4.340 0.001 0.000 0.208 266 L C 2.797 179.532 176.870 -0.225 0.000 1.077 266 L CA 2.138 56.847 54.840 -0.218 0.000 0.747 266 L CB -2.143 39.883 42.059 -0.056 0.000 0.896 266 L HN 0.385 nan 8.230 nan 0.000 0.432 267 S N -1.357 114.206 115.700 -0.227 0.000 2.402 267 S HA -0.187 4.284 4.470 0.001 0.000 0.229 267 S C 2.085 176.666 174.600 -0.032 0.000 1.021 267 S CA 0.649 58.788 58.200 -0.101 0.000 0.974 267 S CB -0.801 62.375 63.200 -0.041 0.000 0.800 267 S HN 0.482 nan 8.310 nan 0.000 0.484 268 Y N 2.842 123.030 120.300 -0.186 0.000 2.145 268 Y HA -0.181 4.370 4.550 0.001 0.000 0.286 268 Y C 3.386 179.143 175.900 -0.239 0.000 1.145 268 Y CA 0.843 58.810 58.100 -0.222 0.000 1.148 268 Y CB -0.555 37.740 38.460 -0.275 0.000 0.981 268 Y HN 0.533 nan 8.280 nan 0.000 0.507 269 S N 0.517 116.114 115.700 -0.170 0.000 2.368 269 S HA -0.211 4.259 4.470 0.001 0.000 0.225 269 S C 2.132 176.705 174.600 -0.044 0.000 1.030 269 S CA 0.799 58.924 58.200 -0.124 0.000 0.999 269 S CB -0.739 62.344 63.200 -0.195 0.000 0.844 269 S HN 0.386 nan 8.310 nan 0.000 0.459 270 A N 1.959 124.750 122.820 -0.048 0.000 1.969 270 A HA 0.357 4.677 4.320 0.001 0.000 0.218 270 A C 2.497 180.050 177.584 -0.051 0.000 1.169 270 A CA 1.601 53.626 52.037 -0.021 0.000 0.635 270 A CB -1.345 17.649 19.000 -0.010 0.000 0.810 270 A HN 0.857 nan 8.150 nan 0.000 0.445 271 A N -0.250 122.539 122.820 -0.051 0.000 1.930 271 A HA 0.038 4.359 4.320 0.001 0.000 0.217 271 A C 2.135 179.626 177.584 -0.156 0.000 1.175 271 A CA 1.293 53.290 52.037 -0.067 0.000 0.627 271 A CB -0.524 18.461 19.000 -0.024 0.000 0.815 271 A HN 0.459 nan 8.150 nan 0.000 0.443 272 L N -0.712 120.378 121.223 -0.222 0.000 2.017 272 L HA -0.216 4.125 4.340 0.001 0.000 0.208 272 L C 3.131 179.555 176.870 -0.744 0.000 1.073 272 L CA 1.168 55.743 54.840 -0.441 0.000 0.745 272 L CB -0.595 41.199 42.059 -0.443 0.000 0.894 272 L HN 0.439 nan 8.230 nan 0.000 0.432 273 A N 0.008 122.452 122.820 -0.627 0.000 1.877 273 A HA -0.198 4.122 4.320 0.001 0.000 0.216 273 A C 2.534 179.986 177.584 -0.219 0.000 1.186 273 A CA 1.857 53.637 52.037 -0.429 0.000 0.620 273 A CB -0.787 18.233 19.000 0.033 0.000 0.822 273 A HN 0.414 nan 8.150 nan 0.000 0.443 274 A N -1.006 121.725 122.820 -0.148 0.000 1.877 274 A HA -0.199 4.122 4.320 0.001 0.000 0.216 274 A C 2.275 179.803 177.584 -0.093 0.000 1.186 274 A CA 1.764 53.750 52.037 -0.085 0.000 0.620 274 A CB -1.311 17.655 19.000 -0.056 0.000 0.822 274 A HN 0.622 nan 8.150 nan 0.000 0.443 275 C N -1.274 117.947 119.300 -0.133 0.000 2.432 275 C HA -0.011 4.449 4.460 0.001 0.000 0.282 275 C C 2.759 177.680 174.990 -0.115 0.000 1.388 275 C CA 1.274 60.227 59.018 -0.108 0.000 1.777 275 C CB -0.978 26.693 27.740 -0.116 0.000 1.882 275 C HN 0.757 nan 8.230 nan 0.000 0.520 276 Q N 0.948 120.639 119.800 -0.181 0.000 2.137 276 Q HA 0.069 4.410 4.340 0.001 0.000 0.198 276 Q C 1.883 177.859 176.000 -0.039 0.000 0.960 276 Q CA 1.535 57.263 55.803 -0.124 0.000 0.847 276 Q CB -0.270 28.350 28.738 -0.198 0.000 0.915 276 Q HN 0.650 nan 8.270 nan 0.000 0.448 277 I N -0.249 120.298 120.570 -0.037 0.000 2.286 277 I HA -0.025 4.145 4.170 0.001 0.000 0.245 277 I C 0.398 176.511 176.117 -0.006 0.000 1.104 277 I CA 0.811 62.109 61.300 -0.003 0.000 1.397 277 I CB 0.040 38.040 38.000 0.001 0.000 1.072 277 I HN 0.138 nan 8.210 nan 0.000 0.417 278 A N 0.069 122.879 122.820 -0.016 0.000 2.599 278 A HA 0.486 4.807 4.320 0.001 0.000 0.281 278 A C -2.168 175.414 177.584 -0.004 0.000 1.137 278 A CA -0.961 51.073 52.037 -0.005 0.000 0.767 278 A CB 0.512 19.511 19.000 -0.001 0.000 1.266 278 A HN -0.098 nan 8.150 nan 0.000 0.420 279 P HA -0.153 nan 4.420 nan 0.000 0.219 279 P C 1.674 178.982 177.300 0.014 0.000 1.146 279 P CA 1.874 64.971 63.100 -0.006 0.000 0.808 279 P CB 0.324 32.019 31.700 -0.007 0.000 0.779 280 A N -0.753 122.087 122.820 0.033 0.000 2.178 280 A HA -0.128 4.192 4.320 0.001 0.000 0.218 280 A C 2.111 179.782 177.584 0.145 0.000 1.157 280 A CA 1.298 53.379 52.037 0.072 0.000 0.689 280 A CB -1.516 17.531 19.000 0.078 0.000 0.787 280 A HN 0.072 nan 8.150 nan 0.000 0.465 281 V N -0.423 119.557 119.914 0.111 0.000 2.548 281 V HA -0.182 3.938 4.120 0.001 0.000 0.249 281 V C 2.513 178.701 176.094 0.157 0.000 1.055 281 V CA 1.896 64.296 62.300 0.166 0.000 1.065 281 V CB -0.767 31.093 31.823 0.062 0.000 0.681 281 V HN 0.624 nan 8.190 nan 0.000 0.462 282 R N 1.449 121.979 120.500 0.050 0.000 2.134 282 R HA -0.190 4.150 4.340 0.001 0.000 0.248 282 R C -0.275 176.002 176.300 -0.039 0.000 1.143 282 R CA 2.388 58.487 56.100 -0.002 0.000 0.957 282 R CB -1.902 28.379 30.300 -0.032 0.000 0.867 282 R HN 0.390 nan 8.270 nan 0.000 0.441 283 P HA -0.104 nan 4.420 nan 0.000 0.223 283 P C 0.245 177.311 177.300 -0.391 0.000 1.144 283 P CA 1.198 64.122 63.100 -0.294 0.000 0.783 283 P CB -0.058 31.377 31.700 -0.442 0.000 0.771 284 Y N -2.253 118.051 120.300 0.006 0.000 2.478 284 Y HA 0.148 4.698 4.550 0.001 0.000 0.261 284 Y C 0.869 176.788 175.900 0.032 0.000 1.127 284 Y CA -0.438 57.675 58.100 0.022 0.000 1.288 284 Y CB -0.343 38.129 38.460 0.020 0.000 1.084 284 Y HN -0.162 nan 8.280 nan 0.000 0.530 285 L N 1.303 122.595 121.223 0.115 0.000 2.331 285 L HA 0.227 4.568 4.340 0.001 0.000 0.278 285 L C -0.297 176.613 176.870 0.066 0.000 1.106 285 L CA -0.231 54.660 54.840 0.084 0.000 0.824 285 L CB 0.377 42.460 42.059 0.040 0.000 1.142 285 L HN 0.024 nan 8.230 nan 0.000 0.443 286 I N 5.753 126.380 120.570 0.096 0.000 2.447 286 I HA 0.359 4.529 4.170 0.001 0.000 0.287 286 I C -2.221 173.964 176.117 0.113 0.000 1.023 286 I CA -1.840 59.532 61.300 0.120 0.000 1.083 286 I CB 2.286 40.392 38.000 0.176 0.000 1.245 286 I HN 0.442 nan 8.210 nan 0.000 0.434 287 P HA 0.159 nan 4.420 nan 0.000 0.274 287 P C -0.128 177.246 177.300 0.123 0.000 1.231 287 P CA -0.150 62.944 63.100 -0.009 0.000 0.790 287 P CB 1.871 33.445 31.700 -0.209 0.000 0.951 288 S N 1.166 116.979 115.700 0.189 0.000 3.049 288 S HA 0.142 4.612 4.470 0.001 0.000 0.182 288 S C 0.867 175.671 174.600 0.340 0.000 0.725 288 S CA -0.067 58.321 58.200 0.314 0.000 0.811 288 S CB -0.671 62.726 63.200 0.329 0.000 0.801 288 S HN 0.756 nan 8.310 nan 0.000 0.627 289 H N -0.140 119.032 119.070 0.169 0.000 2.754 289 H HA 0.634 5.191 4.556 0.001 0.000 0.352 289 H C -1.879 173.552 175.328 0.172 0.000 1.213 289 H CA -1.444 54.708 56.048 0.174 0.000 1.244 289 H CB 0.714 30.576 29.762 0.167 0.000 1.843 289 H HN 0.370 nan 8.280 nan 0.000 0.587 290 F N 1.825 121.684 119.950 -0.153 0.000 2.313 290 F HA 0.253 4.780 4.527 0.001 0.000 0.369 290 F C 0.638 176.352 175.800 -0.143 0.000 1.109 290 F CA -0.463 57.398 58.000 -0.231 0.000 1.132 290 F CB 0.685 39.406 39.000 -0.464 0.000 1.291 290 F HN 0.608 nan 8.300 nan 0.000 0.496 291 S N 3.862 119.594 115.700 0.052 0.000 2.558 291 S HA 0.250 4.721 4.470 0.001 0.000 0.291 291 S C 1.287 176.043 174.600 0.261 0.000 1.306 291 S CA 0.182 58.455 58.200 0.122 0.000 1.056 291 S CB 0.706 63.916 63.200 0.016 0.000 0.836 291 S HN 0.834 nan 8.310 nan 0.000 0.504 292 A N 3.389 126.312 122.820 0.172 0.000 2.235 292 A HA 0.169 4.490 4.320 0.001 0.000 0.208 292 A C 0.747 178.355 177.584 0.039 0.000 1.172 292 A CA 0.283 52.385 52.037 0.108 0.000 0.786 292 A CB -0.404 18.642 19.000 0.076 0.000 0.804 292 A HN 0.874 nan 8.150 nan 0.000 0.479 293 E N 0.430 120.626 120.200 -0.007 0.000 2.392 293 E HA 0.122 4.473 4.350 0.001 0.000 0.264 293 E C 1.140 177.637 176.600 -0.171 0.000 1.024 293 E CA 0.094 56.378 56.400 -0.193 0.000 0.903 293 E CB 0.651 30.076 29.700 -0.457 0.000 0.963 293 E HN 0.303 nan 8.360 nan 0.000 0.432 294 K N 2.802 123.081 120.400 -0.201 0.000 2.044 294 K HA -0.161 4.159 4.320 0.001 0.000 0.210 294 K C 1.366 177.927 176.600 -0.066 0.000 1.049 294 K CA 1.727 57.950 56.287 -0.108 0.000 0.927 294 K CB -0.429 32.007 32.500 -0.107 0.000 0.713 294 K HN 0.652 nan 8.250 nan 0.000 0.443 295 G N -0.677 108.010 108.800 -0.188 0.000 3.061 295 G HA2 0.072 4.032 3.960 0.001 0.000 0.208 295 G HA3 0.072 4.032 3.960 0.001 0.000 0.208 295 G C 1.122 176.228 174.900 0.343 0.000 1.175 295 G CA 0.470 45.617 45.100 0.077 0.000 0.812 295 G HN 0.408 nan 8.290 nan 0.000 0.523 296 A N 0.889 123.872 122.820 0.271 0.000 1.873 296 A HA 0.123 4.443 4.320 0.001 0.000 0.215 296 A C 2.719 180.365 177.584 0.103 0.000 1.186 296 A CA 2.182 54.447 52.037 0.381 0.000 0.616 296 A CB -0.647 18.578 19.000 0.374 0.000 0.823 296 A HN 0.492 nan 8.150 nan 0.000 0.442 297 R N 0.194 120.823 120.500 0.215 0.000 2.083 297 R HA -0.073 4.267 4.340 0.001 0.000 0.237 297 R C 2.065 178.419 176.300 0.091 0.000 1.137 297 R CA 1.861 58.082 56.100 0.203 0.000 0.951 297 R CB -1.528 28.944 30.300 0.285 0.000 0.851 297 R HN 0.650 nan 8.270 nan 0.000 0.434 298 I N 0.569 121.218 120.570 0.132 0.000 2.179 298 I HA -0.211 3.960 4.170 0.001 0.000 0.242 298 I C 3.116 179.320 176.117 0.146 0.000 1.088 298 I CA 1.350 62.743 61.300 0.154 0.000 1.357 298 I CB -0.448 37.638 38.000 0.144 0.000 1.051 298 I HN 0.481 nan 8.210 nan 0.000 0.409 299 A N 0.901 123.780 122.820 0.099 0.000 1.902 299 A HA -0.160 4.161 4.320 0.001 0.000 0.217 299 A C 2.299 179.800 177.584 -0.139 0.000 1.181 299 A CA 1.451 53.498 52.037 0.017 0.000 0.623 299 A CB -0.856 18.197 19.000 0.088 0.000 0.818 299 A HN 0.391 nan 8.150 nan 0.000 0.443 300 L N -0.946 120.090 121.223 -0.312 0.000 2.141 300 L HA -0.150 4.191 4.340 0.001 0.000 0.209 300 L C 3.043 179.781 176.870 -0.220 0.000 1.094 300 L CA 0.811 55.382 54.840 -0.449 0.000 0.763 300 L CB -0.438 41.210 42.059 -0.685 0.000 0.908 300 L HN 0.452 nan 8.230 nan 0.000 0.437 301 A N -0.898 121.866 122.820 -0.094 0.000 1.898 301 A HA -0.216 4.104 4.320 0.001 0.000 0.216 301 A C 2.094 179.616 177.584 -0.104 0.000 1.181 301 A CA 1.289 53.285 52.037 -0.068 0.000 0.620 301 A CB -0.747 18.245 19.000 -0.014 0.000 0.819 301 A HN 0.430 nan 8.150 nan 0.000 0.442 302 H N -1.770 117.252 119.070 -0.079 0.000 2.524 302 H HA 0.019 4.576 4.556 0.001 0.000 0.282 302 H C 1.313 176.583 175.328 -0.097 0.000 1.016 302 H CA 1.024 57.033 56.048 -0.066 0.000 1.270 302 H CB 0.207 29.946 29.762 -0.038 0.000 1.394 302 H HN 0.318 nan 8.280 nan 0.000 0.568 303 L N 0.253 121.452 121.223 -0.041 0.000 2.509 303 L HA 0.033 4.373 4.340 0.001 0.000 0.222 303 L C 1.106 177.907 176.870 -0.115 0.000 1.123 303 L CA 0.604 55.383 54.840 -0.101 0.000 0.856 303 L CB -0.092 41.865 42.059 -0.169 0.000 0.985 303 L HN 0.059 nan 8.230 nan 0.000 0.456 304 S N 0.001 115.629 115.700 -0.119 0.000 3.706 304 S HA -0.231 4.239 4.470 0.001 0.000 0.363 304 S C 0.166 174.691 174.600 -0.126 0.000 0.999 304 S CA 0.673 58.806 58.200 -0.113 0.000 1.143 304 S CB -1.122 62.022 63.200 -0.092 0.000 0.902 304 S HN 0.360 nan 8.310 nan 0.000 0.476 305 M N 1.066 120.563 119.600 -0.172 0.000 2.535 305 M HA 0.637 5.118 4.480 0.001 0.000 0.314 305 M C -0.071 176.100 176.300 -0.215 0.000 1.153 305 M CA 0.064 55.244 55.300 -0.200 0.000 0.924 305 M CB 2.348 34.800 32.600 -0.248 0.000 1.710 305 M HN 0.372 nan 8.290 nan 0.000 0.451 306 E N 2.226 122.306 120.200 -0.201 0.000 2.267 306 E HA 0.583 4.934 4.350 0.001 0.000 0.248 306 E C -2.976 173.486 176.600 -0.230 0.000 0.899 306 E CA -1.930 54.387 56.400 -0.139 0.000 0.764 306 E CB 0.588 30.256 29.700 -0.053 0.000 1.227 306 E HN 0.365 nan 8.360 nan 0.000 0.421 307 P HA 0.081 nan 4.420 nan 0.000 0.267 307 P C -0.038 177.246 177.300 -0.027 0.000 1.201 307 P CA 0.069 63.072 63.100 -0.162 0.000 0.775 307 P CB 0.477 32.138 31.700 -0.066 0.000 0.854 308 Y N 0.235 120.656 120.300 0.201 0.000 2.397 308 Y HA 0.136 4.686 4.550 0.001 0.000 0.292 308 Y C 0.832 176.900 175.900 0.280 0.000 1.115 308 Y CA 0.587 58.809 58.100 0.203 0.000 1.208 308 Y CB -0.165 38.379 38.460 0.139 0.000 1.046 308 Y HN 0.144 nan 8.280 nan 0.000 0.552 309 L N 0.277 121.779 121.223 0.465 0.000 2.307 309 L HA 0.314 4.654 4.340 0.001 0.000 0.284 309 L C -1.141 176.029 176.870 0.500 0.000 1.023 309 L CA -0.921 54.181 54.840 0.436 0.000 0.810 309 L CB 0.892 43.150 42.059 0.331 0.000 1.231 309 L HN 0.067 nan 8.230 nan 0.000 0.423 310 H N 5.011 124.198 119.070 0.196 0.000 2.632 310 H HA 0.392 4.949 4.556 0.001 0.000 0.258 310 H C 0.230 175.638 175.328 0.133 0.000 1.278 310 H CA -0.333 55.812 56.048 0.162 0.000 1.352 310 H CB 0.775 30.578 29.762 0.069 0.000 1.418 310 H HN 0.400 nan 8.280 nan 0.000 0.513 311 M N 0.594 120.341 119.600 0.246 0.000 2.313 311 M HA 0.319 4.800 4.480 0.001 0.000 0.273 311 M C 1.098 177.483 176.300 0.142 0.000 1.049 311 M CA 0.163 55.563 55.300 0.167 0.000 1.004 311 M CB -0.180 32.497 32.600 0.129 0.000 1.461 311 M HN 0.610 nan 8.290 nan 0.000 0.514 312 A N 1.262 124.180 122.820 0.163 0.000 2.832 312 A HA -0.217 4.104 4.320 0.001 0.000 0.280 312 A C 0.302 177.969 177.584 0.139 0.000 1.464 312 A CA 0.736 52.849 52.037 0.127 0.000 0.804 312 A CB -2.285 16.760 19.000 0.076 0.000 1.020 312 A HN 0.548 nan 8.150 nan 0.000 0.563 313 M N -0.771 118.952 119.600 0.206 0.000 2.250 313 M HA 0.478 4.959 4.480 0.001 0.000 0.344 313 M C 1.308 177.731 176.300 0.206 0.000 1.150 313 M CA 0.580 55.973 55.300 0.156 0.000 1.147 313 M CB 0.766 33.385 32.600 0.032 0.000 1.498 313 M HN 0.514 nan 8.290 nan 0.000 0.461 314 R N 1.792 122.367 120.500 0.126 0.000 2.481 314 R HA 0.169 4.509 4.340 0.001 0.000 0.396 314 R C -0.263 176.081 176.300 0.074 0.000 0.950 314 R CA -0.262 55.904 56.100 0.110 0.000 1.095 314 R CB -0.389 29.952 30.300 0.068 0.000 1.472 314 R HN 0.627 nan 8.270 nan 0.000 0.628 315 L N 0.482 121.744 121.223 0.065 0.000 2.202 315 L HA 0.425 4.765 4.340 0.001 0.000 0.205 315 L C 0.978 177.878 176.870 0.050 0.000 1.083 315 L CA 2.202 57.069 54.840 0.045 0.000 0.790 315 L CB 0.051 42.125 42.059 0.026 0.000 0.942 315 L HN 0.605 nan 8.230 nan 0.000 0.452 316 G N -0.557 108.279 108.800 0.060 0.000 2.499 316 G HA2 -0.295 3.665 3.960 0.001 0.000 0.232 316 G HA3 -0.295 3.665 3.960 0.001 0.000 0.232 316 G C 0.385 175.314 174.900 0.049 0.000 1.251 316 G CA 0.103 45.239 45.100 0.060 0.000 0.917 316 G HN 0.400 nan 8.290 nan 0.000 0.580 317 E N -1.666 118.564 120.200 0.050 0.000 3.991 317 E HA -0.275 4.075 4.350 0.001 0.000 0.331 317 E C 1.614 178.247 176.600 0.055 0.000 0.628 317 E CA 2.314 58.744 56.400 0.049 0.000 1.192 317 E CB -1.481 28.243 29.700 0.040 0.000 1.683 317 E HN 2.744 nan 8.360 nan 0.000 0.416 318 G N -0.405 108.430 108.800 0.057 0.000 2.144 318 G HA2 -0.322 3.639 3.960 0.001 0.000 0.218 318 G HA3 -0.322 3.639 3.960 0.001 0.000 0.218 318 G C 0.786 175.715 174.900 0.048 0.000 0.988 318 G CA 1.070 46.211 45.100 0.068 0.000 0.659 318 G HN 0.707 nan 8.290 nan 0.000 0.522 319 S N -0.456 115.256 115.700 0.019 0.000 2.382 319 S HA 0.066 4.536 4.470 0.001 0.000 0.228 319 S C 2.462 177.024 174.600 -0.063 0.000 1.027 319 S CA 1.838 60.029 58.200 -0.016 0.000 0.991 319 S CB -0.614 62.569 63.200 -0.030 0.000 0.823 319 S HN 1.515 nan 8.310 nan 0.000 0.469 320 G N 1.443 110.162 108.800 -0.135 0.000 2.403 320 G HA2 0.164 4.125 3.960 0.001 0.000 0.216 320 G HA3 0.164 4.125 3.960 0.001 0.000 0.216 320 G C 1.662 176.584 174.900 0.037 0.000 1.154 320 G CA 0.665 45.626 45.100 -0.232 0.000 0.784 320 G HN 0.743 nan 8.290 nan 0.000 0.538 321 A N 1.357 124.236 122.820 0.098 0.000 1.883 321 A HA 0.182 4.503 4.320 0.001 0.000 0.217 321 A C 2.808 180.447 177.584 0.092 0.000 1.186 321 A CA 2.424 54.536 52.037 0.124 0.000 0.624 321 A CB -0.838 18.236 19.000 0.123 0.000 0.822 321 A HN 0.787 nan 8.150 nan 0.000 0.444 322 A N -0.911 121.946 122.820 0.063 0.000 1.930 322 A HA 0.006 4.327 4.320 0.001 0.000 0.217 322 A C 2.085 179.694 177.584 0.041 0.000 1.175 322 A CA 1.625 53.692 52.037 0.049 0.000 0.627 322 A CB -0.525 18.498 19.000 0.038 0.000 0.815 322 A HN 0.640 nan 8.150 nan 0.000 0.443 323 L N -0.761 120.481 121.223 0.032 0.000 2.201 323 L HA 0.055 4.395 4.340 0.001 0.000 0.212 323 L C 2.362 179.266 176.870 0.057 0.000 1.105 323 L CA 1.773 56.632 54.840 0.031 0.000 0.775 323 L CB -0.330 41.733 42.059 0.007 0.000 0.913 323 L HN 0.315 nan 8.230 nan 0.000 0.440 324 A N -1.652 121.218 122.820 0.083 0.000 2.195 324 A HA 0.053 4.374 4.320 0.001 0.000 0.210 324 A C 2.101 179.723 177.584 0.064 0.000 1.165 324 A CA 0.442 52.540 52.037 0.102 0.000 0.806 324 A CB -0.393 18.716 19.000 0.181 0.000 0.847 324 A HN 0.423 nan 8.150 nan 0.000 0.482 325 M N -0.056 119.577 119.600 0.054 0.000 2.149 325 M HA -0.123 4.358 4.480 0.001 0.000 0.261 325 M C -0.732 175.578 176.300 0.015 0.000 1.064 325 M CA 1.802 57.123 55.300 0.035 0.000 1.102 325 M CB -1.324 31.294 32.600 0.030 0.000 1.369 325 M HN 0.150 nan 8.290 nan 0.000 0.408 326 P HA -0.100 nan 4.420 nan 0.000 0.218 326 P C 1.339 178.633 177.300 -0.010 0.000 1.149 326 P CA 1.205 64.308 63.100 0.006 0.000 0.817 326 P CB -0.139 31.567 31.700 0.011 0.000 0.785 327 I N -1.328 119.228 120.570 -0.024 0.000 2.179 327 I HA -0.199 3.972 4.170 0.001 0.000 0.242 327 I C 2.108 178.171 176.117 -0.090 0.000 1.088 327 I CA 1.311 62.564 61.300 -0.080 0.000 1.357 327 I CB -0.749 37.164 38.000 -0.145 0.000 1.051 327 I HN -0.171 nan 8.210 nan 0.000 0.409 328 V N 0.893 120.771 119.914 -0.058 0.000 2.343 328 V HA -0.268 3.853 4.120 0.001 0.000 0.247 328 V C 2.306 178.389 176.094 -0.018 0.000 1.051 328 V CA 1.896 64.172 62.300 -0.039 0.000 1.036 328 V CB -0.726 31.096 31.823 -0.002 0.000 0.654 328 V HN 0.458 nan 8.190 nan 0.000 0.451 329 E N 0.359 120.555 120.200 -0.007 0.000 2.204 329 E HA -0.135 4.215 4.350 0.001 0.000 0.194 329 E C 2.296 178.909 176.600 0.020 0.000 0.989 329 E CA 1.117 57.523 56.400 0.011 0.000 0.824 329 E CB -0.280 29.426 29.700 0.010 0.000 0.756 329 E HN 0.620 nan 8.360 nan 0.000 0.477 330 A N 1.615 124.436 122.820 0.002 0.000 1.930 330 A HA -0.045 4.275 4.320 0.001 0.000 0.217 330 A C 2.400 179.996 177.584 0.019 0.000 1.175 330 A CA 1.439 53.481 52.037 0.008 0.000 0.627 330 A CB -0.439 18.553 19.000 -0.013 0.000 0.815 330 A HN 0.278 nan 8.150 nan 0.000 0.443 331 A N -0.985 121.834 122.820 -0.000 0.000 1.930 331 A HA -0.135 4.185 4.320 0.001 0.000 0.217 331 A C 2.253 179.873 177.584 0.060 0.000 1.175 331 A CA 1.638 53.682 52.037 0.013 0.000 0.627 331 A CB -1.128 17.857 19.000 -0.025 0.000 0.815 331 A HN 0.602 nan 8.150 nan 0.000 0.443 332 C N -1.106 118.234 119.300 0.067 0.000 2.466 332 C HA 0.151 4.612 4.460 0.001 0.000 0.278 332 C C 3.291 178.427 174.990 0.242 0.000 1.288 332 C CA 0.534 59.641 59.018 0.147 0.000 1.722 332 C CB -1.280 26.550 27.740 0.149 0.000 2.017 332 C HN 0.706 nan 8.230 nan 0.000 0.488 333 A N 0.694 123.611 122.820 0.161 0.000 1.902 333 A HA -0.248 4.073 4.320 0.001 0.000 0.217 333 A C 2.228 179.893 177.584 0.136 0.000 1.181 333 A CA 2.084 54.210 52.037 0.148 0.000 0.623 333 A CB -0.774 18.277 19.000 0.085 0.000 0.818 333 A HN 0.653 nan 8.150 nan 0.000 0.443 334 M N -1.730 117.934 119.600 0.107 0.000 2.065 334 M HA -0.173 4.307 4.480 0.001 0.000 0.259 334 M C 2.110 178.470 176.300 0.101 0.000 1.069 334 M CA 2.472 57.822 55.300 0.084 0.000 1.110 334 M CB -0.360 32.283 32.600 0.072 0.000 1.328 334 M HN 0.407 nan 8.290 nan 0.000 0.405 335 F N 0.504 120.429 119.950 -0.040 0.000 2.126 335 F HA -0.273 4.254 4.527 0.000 0.000 0.299 335 F C 2.268 177.983 175.800 -0.142 0.000 1.096 335 F CA 1.991 59.923 58.000 -0.113 0.000 1.255 335 F CB -0.295 38.525 39.000 -0.301 0.000 0.997 335 F HN 0.326 nan 8.300 nan 0.000 0.479 336 H N -1.111 118.101 119.070 0.237 0.000 2.486 336 H HA 0.145 4.702 4.556 0.001 0.000 0.287 336 H C 1.399 176.764 175.328 0.062 0.000 1.010 336 H CA 1.342 57.467 56.048 0.128 0.000 1.324 336 H CB -0.383 29.470 29.762 0.152 0.000 1.446 336 H HN 0.433 nan 8.280 nan 0.000 0.537 337 N N -0.050 118.749 118.700 0.165 0.000 2.356 337 N HA 0.080 4.820 4.740 0.001 0.000 0.178 337 N C 0.307 175.844 175.510 0.044 0.000 1.075 337 N CA -0.178 52.928 53.050 0.093 0.000 0.889 337 N CB 0.726 39.263 38.487 0.083 0.000 0.999 337 N HN 0.053 nan 8.380 nan 0.000 0.464 338 M N 1.191 120.804 119.600 0.022 0.000 2.240 338 M HA 0.137 4.617 4.480 0.001 0.000 0.333 338 M C 1.031 177.307 176.300 -0.039 0.000 1.110 338 M CA -0.212 55.079 55.300 -0.015 0.000 1.173 338 M CB 0.730 33.308 32.600 -0.036 0.000 1.458 338 M HN 0.076 nan 8.290 nan 0.000 0.458 339 G N 1.624 110.399 108.800 -0.042 0.000 2.588 339 G HA2 0.370 4.331 3.960 0.001 0.000 0.281 339 G HA3 0.370 4.331 3.960 0.001 0.000 0.281 339 G C -0.895 173.951 174.900 -0.090 0.000 1.236 339 G CA -0.571 44.498 45.100 -0.051 0.000 0.969 339 G HN 0.745 nan 8.290 nan 0.000 0.504 340 E N -0.488 119.659 120.200 -0.089 0.000 2.212 340 E HA 0.291 4.642 4.350 0.001 0.000 0.268 340 E C 1.023 177.576 176.600 -0.079 0.000 0.902 340 E CA -0.708 55.624 56.400 -0.114 0.000 0.779 340 E CB 2.581 32.203 29.700 -0.129 0.000 1.172 340 E HN 0.284 nan 8.360 nan 0.000 0.409 341 L N 1.486 122.661 121.223 -0.080 0.000 2.013 341 L HA -0.301 4.039 4.340 0.001 0.000 0.212 341 L C 2.384 179.227 176.870 -0.046 0.000 1.073 341 L CA 1.902 56.708 54.840 -0.057 0.000 0.753 341 L CB -0.528 41.498 42.059 -0.056 0.000 0.890 341 L HN 0.723 nan 8.230 nan 0.000 0.432 342 A N -0.112 122.678 122.820 -0.050 0.000 1.940 342 A HA -0.223 4.098 4.320 0.001 0.000 0.219 342 A C 2.469 180.035 177.584 -0.031 0.000 1.176 342 A CA 1.881 53.896 52.037 -0.037 0.000 0.631 342 A CB -0.764 18.214 19.000 -0.038 0.000 0.814 342 A HN 0.449 nan 8.150 nan 0.000 0.446 343 A N -1.241 121.558 122.820 -0.035 0.000 2.067 343 A HA 0.059 4.380 4.320 0.001 0.000 0.219 343 A C 2.042 179.612 177.584 -0.022 0.000 1.158 343 A CA 1.700 53.722 52.037 -0.026 0.000 0.661 343 A CB -0.355 18.629 19.000 -0.028 0.000 0.801 343 A HN 0.399 nan 8.150 nan 0.000 0.452 344 S N -0.625 115.060 115.700 -0.025 0.000 2.554 344 S HA 0.138 4.609 4.470 0.001 0.000 0.226 344 S C 0.217 174.806 174.600 -0.018 0.000 0.980 344 S CA -0.052 58.136 58.200 -0.021 0.000 0.939 344 S CB -0.426 62.761 63.200 -0.022 0.000 0.832 344 S HN 0.773 nan 8.310 nan 0.000 0.486 345 N N 1.037 119.725 118.700 -0.019 0.000 2.735 345 N HA -0.152 4.589 4.740 0.001 0.000 0.248 345 N C -0.878 174.622 175.510 -0.017 0.000 1.083 345 N CA 0.254 53.294 53.050 -0.017 0.000 0.703 345 N CB -1.181 37.298 38.487 -0.013 0.000 1.005 345 N HN 0.423 nan 8.380 nan 0.000 0.550 346 I N 1.110 121.668 120.570 -0.021 0.000 2.321 346 I HA 0.314 4.485 4.170 0.001 0.000 0.291 346 I C 0.207 176.311 176.117 -0.021 0.000 0.998 346 I CA -0.848 60.440 61.300 -0.020 0.000 1.227 346 I CB 1.365 39.352 38.000 -0.022 0.000 1.368 346 I HN -0.190 nan 8.210 nan 0.000 0.466 347 V N 7.690 127.594 119.914 -0.017 0.000 2.409 347 V HA 0.477 4.597 4.120 0.001 0.000 0.291 347 V C -0.060 176.025 176.094 -0.015 0.000 1.020 347 V CA -0.539 61.751 62.300 -0.016 0.000 0.848 347 V CB 1.674 33.489 31.823 -0.013 0.000 0.990 347 V HN 0.495 nan 8.190 nan 0.000 0.430 348 L N 4.814 126.027 121.223 -0.016 0.000 2.342 348 L HA 0.636 4.977 4.340 0.001 0.000 0.271 348 L C -1.599 175.264 176.870 -0.012 0.000 1.008 348 L CA -1.597 53.235 54.840 -0.014 0.000 0.818 348 L CB 1.321 43.371 42.059 -0.015 0.000 1.296 348 L HN 0.502 nan 8.230 nan 0.000 0.427 349 P HA 0.000 nan 4.420 nan 0.000 0.216 349 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 349 P CB 0.000 31.696 31.700 -0.006 0.000 0.726