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 1l4g_1_A DATA FIRST_RESID 4 DATA SEQUENCE LHALLRDIPA PDAEAMARTQ QHIDGLLKPP GSLGRLETLA VQLAGMPGLN DATA SEQUENCE GTPQVGEKAV LVMCADHGVW DEGVAVSPKI VTAIQAANMT RGTTGVCVLA DATA SEQUENCE AQAGAKVHVI DVGIDAEPIP GVVNMRVARG CGNIAVGPAM SRLQAEALLL DATA SEQUENCE EVSRYTcDLA QRGVTLFGVG ELGMANTTPA AAMVSVFTGS DAKEVVGIGA DATA SEQUENCE NLPPSRIDNK VDVVRRAIAI NQPNPRDGID VLSKVGGFDL VGMTGVMLGA DATA SEQUENCE ARcGLPVLLD GFLSYSAALA ACQIAPAVRP YLIPSHFSAE KGARIALAHL DATA SEQUENCE SMEPYLHMAM RLGEGSGAAL AMPIVEAACA MFHNMGELAA SNIVLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.865 176.870 -0.008 0.000 1.165 4 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 4 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 5 H N -0.076 118.991 119.070 -0.004 0.000 2.421 5 H HA 0.373 4.930 4.556 0.001 0.000 0.298 5 H C 1.898 177.223 175.328 -0.005 0.000 1.087 5 H CA 2.824 58.870 56.048 -0.003 0.000 1.330 5 H CB -0.645 29.116 29.762 -0.000 0.000 1.388 5 H HN 0.637 nan 8.280 nan 0.000 0.526 6 A N 0.458 123.274 122.820 -0.007 0.000 1.898 6 A HA 0.114 4.435 4.320 0.001 0.000 0.216 6 A C 2.585 180.161 177.584 -0.012 0.000 1.181 6 A CA 1.660 53.692 52.037 -0.008 0.000 0.620 6 A CB -0.675 18.320 19.000 -0.009 0.000 0.819 6 A HN 0.680 nan 8.150 nan 0.000 0.442 7 L N 0.029 121.242 121.223 -0.016 0.000 1.989 7 L HA -0.152 4.188 4.340 0.001 0.000 0.211 7 L C 2.181 179.037 176.870 -0.024 0.000 1.071 7 L CA 2.013 56.839 54.840 -0.024 0.000 0.749 7 L CB -0.562 41.481 42.059 -0.028 0.000 0.890 7 L HN 0.384 nan 8.230 nan 0.000 0.431 8 L N -0.632 120.581 121.223 -0.017 0.000 2.201 8 L HA -0.120 4.221 4.340 0.001 0.000 0.212 8 L C 2.781 179.648 176.870 -0.005 0.000 1.105 8 L CA 1.227 56.059 54.840 -0.012 0.000 0.775 8 L CB -0.658 41.397 42.059 -0.006 0.000 0.913 8 L HN 0.371 nan 8.230 nan 0.000 0.440 9 R N 0.300 120.797 120.500 -0.005 0.000 2.119 9 R HA -0.112 4.229 4.340 0.001 0.000 0.222 9 R C 0.832 177.132 176.300 -0.000 0.000 1.088 9 R CA 1.237 57.337 56.100 -0.000 0.000 0.984 9 R CB 0.086 30.385 30.300 -0.001 0.000 0.884 9 R HN 0.278 nan 8.270 nan 0.000 0.447 10 D N 0.532 120.928 120.400 -0.007 0.000 2.328 10 D HA 0.097 4.738 4.640 0.001 0.000 0.221 10 D C 0.151 176.444 176.300 -0.012 0.000 1.072 10 D CA 0.168 54.163 54.000 -0.009 0.000 0.850 10 D CB 0.158 40.949 40.800 -0.015 0.000 0.922 10 D HN 0.251 nan 8.370 nan 0.000 0.516 11 I N 3.915 124.479 120.570 -0.010 0.000 2.581 11 I HA 0.021 4.192 4.170 0.001 0.000 0.285 11 I C -1.704 174.437 176.117 0.039 0.000 1.129 11 I CA -1.233 60.059 61.300 -0.012 0.000 1.397 11 I CB 0.316 38.318 38.000 0.003 0.000 1.399 11 I HN -0.222 nan 8.210 nan 0.000 0.537 12 P HA 0.158 nan 4.420 nan 0.000 0.271 12 P C -0.577 176.835 177.300 0.187 0.000 1.218 12 P CA -0.387 62.775 63.100 0.102 0.000 0.780 12 P CB 1.037 32.791 31.700 0.090 0.000 0.901 13 A N 4.548 127.436 122.820 0.113 0.000 2.287 13 A HA 0.567 4.888 4.320 0.001 0.000 0.273 13 A C -2.128 175.493 177.584 0.063 0.000 1.091 13 A CA -1.432 50.653 52.037 0.080 0.000 0.817 13 A CB -1.197 17.825 19.000 0.037 0.000 1.069 13 A HN 0.418 nan 8.150 nan 0.000 0.492 14 P HA 0.144 nan 4.420 nan 0.000 0.271 14 P C -0.932 176.358 177.300 -0.017 0.000 1.218 14 P CA -0.103 62.962 63.100 -0.059 0.000 0.780 14 P CB 0.458 32.075 31.700 -0.138 0.000 0.901 15 D N 2.058 122.453 120.400 -0.008 0.000 2.453 15 D HA 0.181 4.822 4.640 0.001 0.000 0.223 15 D C 1.135 177.429 176.300 -0.009 0.000 1.183 15 D CA -0.149 53.851 54.000 -0.000 0.000 0.933 15 D CB 0.286 41.092 40.800 0.009 0.000 1.038 15 D HN 0.265 nan 8.370 nan 0.000 0.513 16 A N 4.172 126.987 122.820 -0.008 0.000 1.978 16 A HA -0.187 4.134 4.320 0.001 0.000 0.220 16 A C 1.944 179.528 177.584 0.001 0.000 1.170 16 A CA 1.030 53.063 52.037 -0.007 0.000 0.636 16 A CB -0.280 18.717 19.000 -0.005 0.000 0.810 16 A HN 0.585 nan 8.150 nan 0.000 0.448 17 E N 0.406 120.609 120.200 0.005 0.000 2.072 17 E HA -0.138 4.212 4.350 0.001 0.000 0.191 17 E C 2.182 178.790 176.600 0.013 0.000 0.985 17 E CA 1.330 57.736 56.400 0.011 0.000 0.801 17 E CB -0.324 29.383 29.700 0.012 0.000 0.750 17 E HN 0.480 nan 8.360 nan 0.000 0.452 18 A N 0.745 123.569 122.820 0.007 0.000 1.930 18 A HA -0.105 4.216 4.320 0.001 0.000 0.217 18 A C 2.351 179.936 177.584 0.001 0.000 1.175 18 A CA 1.452 53.490 52.037 0.003 0.000 0.627 18 A CB -0.461 18.532 19.000 -0.012 0.000 0.815 18 A HN 0.269 nan 8.150 nan 0.000 0.443 19 M N -0.467 119.130 119.600 -0.005 0.000 2.117 19 M HA -0.138 4.343 4.480 0.001 0.000 0.262 19 M C 2.536 178.850 176.300 0.024 0.000 1.065 19 M CA 1.459 56.757 55.300 -0.003 0.000 1.114 19 M CB -0.433 32.159 32.600 -0.013 0.000 1.361 19 M HN 0.465 nan 8.290 nan 0.000 0.408 20 A N 0.480 123.315 122.820 0.025 0.000 1.902 20 A HA -0.149 4.172 4.320 0.001 0.000 0.217 20 A C 2.168 179.786 177.584 0.057 0.000 1.181 20 A CA 1.522 53.580 52.037 0.035 0.000 0.623 20 A CB -0.605 18.411 19.000 0.025 0.000 0.818 20 A HN 0.425 nan 8.150 nan 0.000 0.443 21 R N -1.092 119.445 120.500 0.062 0.000 2.115 21 R HA -0.069 4.271 4.340 0.001 0.000 0.230 21 R C 2.215 178.610 176.300 0.159 0.000 1.111 21 R CA 1.637 57.791 56.100 0.092 0.000 0.976 21 R CB -0.562 29.785 30.300 0.078 0.000 0.870 21 R HN 0.526 nan 8.270 nan 0.000 0.445 22 T N 0.692 115.340 114.554 0.155 0.000 2.674 22 T HA -0.197 4.154 4.350 0.001 0.000 0.265 22 T C 1.708 176.572 174.700 0.274 0.000 1.039 22 T CA 1.445 63.710 62.100 0.275 0.000 1.150 22 T CB -0.177 68.746 68.868 0.092 0.000 0.864 22 T HN 0.157 nan 8.240 nan 0.000 0.427 23 Q N 1.247 121.136 119.800 0.148 0.000 2.061 23 Q HA -0.157 4.183 4.340 0.001 0.000 0.204 23 Q C 2.600 178.655 176.000 0.092 0.000 0.984 23 Q CA 2.706 58.574 55.803 0.107 0.000 0.846 23 Q CB -0.873 27.903 28.738 0.063 0.000 0.902 23 Q HN 0.657 nan 8.270 nan 0.000 0.421 24 Q N -0.021 119.832 119.800 0.088 0.000 2.061 24 Q HA -0.243 4.098 4.340 0.001 0.000 0.204 24 Q C 2.090 178.114 176.000 0.041 0.000 0.984 24 Q CA 1.941 57.777 55.803 0.056 0.000 0.846 24 Q CB -1.418 27.355 28.738 0.057 0.000 0.902 24 Q HN 0.787 nan 8.270 nan 0.000 0.421 25 H N -0.102 118.961 119.070 -0.012 0.000 2.353 25 H HA 0.005 4.562 4.556 0.001 0.000 0.300 25 H C 2.157 177.391 175.328 -0.157 0.000 1.090 25 H CA 1.677 57.654 56.048 -0.118 0.000 1.327 25 H CB -0.027 29.605 29.762 -0.218 0.000 1.383 25 H HN 0.535 nan 8.280 nan 0.000 0.508 26 I N 0.837 121.418 120.570 0.019 0.000 2.226 26 I HA -0.252 3.919 4.170 0.001 0.000 0.245 26 I C 1.955 178.032 176.117 -0.067 0.000 1.100 26 I CA 1.300 62.593 61.300 -0.011 0.000 1.374 26 I CB -0.260 37.809 38.000 0.115 0.000 1.057 26 I HN 0.155 nan 8.210 nan 0.000 0.413 27 D N 0.903 121.277 120.400 -0.044 0.000 2.218 27 D HA -0.111 4.530 4.640 0.001 0.000 0.204 27 D C 2.071 178.319 176.300 -0.088 0.000 0.976 27 D CA 1.326 55.298 54.000 -0.047 0.000 0.853 27 D CB -0.327 40.459 40.800 -0.024 0.000 0.939 27 D HN 0.403 nan 8.370 nan 0.000 0.481 28 G N -0.250 108.460 108.800 -0.150 0.000 2.985 28 G HA2 0.126 4.087 3.960 0.001 0.000 0.209 28 G HA3 0.126 4.087 3.960 0.001 0.000 0.209 28 G C 0.727 175.504 174.900 -0.206 0.000 1.165 28 G CA -0.245 44.751 45.100 -0.174 0.000 0.776 28 G HN 0.162 nan 8.290 nan 0.000 0.541 29 L N 0.246 121.338 121.223 -0.218 0.000 2.473 29 L HA 0.174 4.515 4.340 0.001 0.000 0.268 29 L C 0.684 177.488 176.870 -0.110 0.000 1.215 29 L CA -1.065 53.662 54.840 -0.188 0.000 0.823 29 L CB 0.733 42.692 42.059 -0.167 0.000 1.099 29 L HN -0.073 nan 8.230 nan 0.000 0.483 30 L N 3.576 124.746 121.223 -0.089 0.000 2.597 30 L HA 0.021 4.361 4.340 0.001 0.000 0.261 30 L C 0.097 176.941 176.870 -0.043 0.000 1.389 30 L CA 0.918 55.723 54.840 -0.059 0.000 1.203 30 L CB -1.889 40.142 42.059 -0.047 0.000 1.401 30 L HN 0.610 nan 8.230 nan 0.000 0.443 31 K N 1.411 121.785 120.400 -0.043 0.000 2.685 31 K HA 0.517 4.838 4.320 0.001 0.000 0.290 31 K C -3.112 173.472 176.600 -0.027 0.000 1.018 31 K CA -1.644 54.626 56.287 -0.029 0.000 0.860 31 K CB 0.462 32.948 32.500 -0.025 0.000 1.498 31 K HN -0.238 nan 8.250 nan 0.000 0.390 32 P HA 0.193 nan 4.420 nan 0.000 0.268 32 P C -2.508 174.783 177.300 -0.015 0.000 1.204 32 P CA -0.826 62.264 63.100 -0.016 0.000 0.768 32 P CB 0.005 31.699 31.700 -0.010 0.000 0.842 33 P HA -0.034 nan 4.420 nan 0.000 0.262 33 P C 1.074 178.372 177.300 -0.003 0.000 1.182 33 P CA 1.541 64.634 63.100 -0.012 0.000 0.761 33 P CB 0.083 31.776 31.700 -0.012 0.000 0.795 34 G N 2.820 111.621 108.800 0.002 0.000 2.189 34 G HA2 -0.347 3.614 3.960 0.001 0.000 0.267 34 G HA3 -0.347 3.614 3.960 0.001 0.000 0.267 34 G C 1.309 176.215 174.900 0.010 0.000 0.975 34 G CA 0.763 45.869 45.100 0.010 0.000 0.644 34 G HN 0.585 nan 8.290 nan 0.000 0.537 35 S N -0.927 114.776 115.700 0.004 0.000 2.442 35 S HA 0.119 4.590 4.470 0.001 0.000 0.236 35 S C 1.768 176.373 174.600 0.009 0.000 1.007 35 S CA 1.393 59.596 58.200 0.004 0.000 0.965 35 S CB -0.034 63.165 63.200 -0.001 0.000 0.773 35 S HN 0.401 nan 8.310 nan 0.000 0.504 36 L N 2.054 123.284 121.223 0.012 0.000 2.629 36 L HA 0.383 4.724 4.340 0.001 0.000 0.230 36 L C 1.775 178.659 176.870 0.023 0.000 1.151 36 L CA 0.216 55.065 54.840 0.015 0.000 0.924 36 L CB -1.243 40.826 42.059 0.016 0.000 1.137 36 L HN 0.504 nan 8.230 nan 0.000 0.457 37 G N 0.715 109.531 108.800 0.027 0.000 2.698 37 G HA2 -0.495 3.465 3.960 0.001 0.000 0.346 37 G HA3 -0.495 3.465 3.960 0.001 0.000 0.346 37 G C 1.456 176.387 174.900 0.053 0.000 1.287 37 G CA 0.907 46.030 45.100 0.038 0.000 0.990 37 G HN 0.338 nan 8.290 nan 0.000 0.545 38 R N -0.454 120.091 120.500 0.076 0.000 2.241 38 R HA 0.138 4.479 4.340 0.001 0.000 0.224 38 R C 2.603 178.946 176.300 0.071 0.000 1.101 38 R CA 1.118 57.289 56.100 0.119 0.000 0.995 38 R CB -0.375 30.064 30.300 0.231 0.000 0.870 38 R HN 0.352 nan 8.270 nan 0.000 0.463 39 L N 0.813 122.050 121.223 0.022 0.000 2.156 39 L HA -0.093 4.248 4.340 0.001 0.000 0.208 39 L C 1.436 178.321 176.870 0.025 0.000 1.095 39 L CA 1.753 56.585 54.840 -0.014 0.000 0.770 39 L CB -0.103 41.947 42.059 -0.014 0.000 0.914 39 L HN 0.170 nan 8.230 nan 0.000 0.439 40 E N -1.709 118.519 120.200 0.045 0.000 2.076 40 E HA -0.134 4.217 4.350 0.001 0.000 0.190 40 E C 1.911 178.548 176.600 0.062 0.000 0.979 40 E CA 1.455 57.893 56.400 0.064 0.000 0.807 40 E CB -0.211 29.523 29.700 0.057 0.000 0.761 40 E HN 0.410 nan 8.360 nan 0.000 0.454 41 T N 2.076 116.666 114.554 0.060 0.000 2.720 41 T HA -0.154 4.196 4.350 0.001 0.000 0.268 41 T C 1.855 176.590 174.700 0.058 0.000 1.037 41 T CA 0.871 63.006 62.100 0.059 0.000 1.144 41 T CB -0.221 68.691 68.868 0.073 0.000 0.864 41 T HN 0.013 nan 8.240 nan 0.000 0.444 42 L N 1.496 122.760 121.223 0.068 0.000 2.046 42 L HA 0.091 4.432 4.340 0.001 0.000 0.208 42 L C 2.614 179.494 176.870 0.016 0.000 1.077 42 L CA 1.886 56.761 54.840 0.059 0.000 0.747 42 L CB -1.115 40.956 42.059 0.021 0.000 0.896 42 L HN 0.221 nan 8.230 nan 0.000 0.432 43 A N -1.224 121.602 122.820 0.010 0.000 1.940 43 A HA -0.152 4.169 4.320 0.001 0.000 0.219 43 A C 2.242 179.780 177.584 -0.078 0.000 1.176 43 A CA 2.016 54.033 52.037 -0.033 0.000 0.631 43 A CB -1.043 17.985 19.000 0.048 0.000 0.814 43 A HN 0.328 nan 8.150 nan 0.000 0.446 44 V N -0.172 119.731 119.914 -0.017 0.000 2.379 44 V HA -0.285 3.835 4.120 0.001 0.000 0.245 44 V C 2.672 178.740 176.094 -0.044 0.000 1.044 44 V CA 2.145 64.431 62.300 -0.024 0.000 1.036 44 V CB -0.824 31.007 31.823 0.014 0.000 0.664 44 V HN 0.775 nan 8.190 nan 0.000 0.453 45 Q N -0.070 119.714 119.800 -0.028 0.000 2.061 45 Q HA -0.221 4.119 4.340 0.001 0.000 0.204 45 Q C 2.271 178.239 176.000 -0.053 0.000 0.984 45 Q CA 1.994 57.773 55.803 -0.040 0.000 0.846 45 Q CB -0.191 28.541 28.738 -0.010 0.000 0.902 45 Q HN 0.613 nan 8.270 nan 0.000 0.421 46 L N 0.192 121.389 121.223 -0.043 0.000 2.042 46 L HA -0.182 4.159 4.340 0.001 0.000 0.210 46 L C 2.581 179.410 176.870 -0.068 0.000 1.076 46 L CA 1.103 55.918 54.840 -0.041 0.000 0.749 46 L CB -0.658 41.370 42.059 -0.053 0.000 0.893 46 L HN 0.301 nan 8.230 nan 0.000 0.432 47 A N 0.147 122.893 122.820 -0.122 0.000 2.070 47 A HA -0.096 4.224 4.320 0.001 0.000 0.220 47 A C 2.291 179.833 177.584 -0.070 0.000 1.159 47 A CA 1.536 53.492 52.037 -0.136 0.000 0.656 47 A CB -0.971 17.909 19.000 -0.201 0.000 0.800 47 A HN 0.476 nan 8.150 nan 0.000 0.453 48 G N -1.072 107.691 108.800 -0.061 0.000 2.623 48 G HA2 0.175 4.136 3.960 0.001 0.000 0.214 48 G HA3 0.175 4.136 3.960 0.001 0.000 0.214 48 G C 0.722 175.607 174.900 -0.025 0.000 1.138 48 G CA -0.095 44.974 45.100 -0.051 0.000 0.794 48 G HN 0.489 nan 8.290 nan 0.000 0.535 49 M N 1.313 120.918 119.600 0.010 0.000 2.266 49 M HA 0.190 4.670 4.480 0.001 0.000 0.340 49 M C -1.659 174.724 176.300 0.139 0.000 1.486 49 M CA -1.526 53.866 55.300 0.153 0.000 1.209 49 M CB 1.577 34.308 32.600 0.218 0.000 1.714 49 M HN -0.143 nan 8.290 nan 0.000 0.459 50 P HA -0.195 nan 4.420 nan 0.000 0.218 50 P C 1.379 178.717 177.300 0.062 0.000 1.152 50 P CA 1.500 64.653 63.100 0.088 0.000 0.857 50 P CB 0.046 31.802 31.700 0.093 0.000 0.787 51 G N -0.986 107.859 108.800 0.075 0.000 2.509 51 G HA2 -0.153 3.807 3.960 0.001 0.000 0.218 51 G HA3 -0.153 3.807 3.960 0.001 0.000 0.218 51 G C 1.120 176.040 174.900 0.033 0.000 1.124 51 G CA 0.195 45.321 45.100 0.044 0.000 0.776 51 G HN 0.275 nan 8.290 nan 0.000 0.547 52 L N 0.195 121.440 121.223 0.037 0.000 2.629 52 L HA 0.173 4.513 4.340 0.001 0.000 0.230 52 L C 0.170 177.039 176.870 -0.001 0.000 1.151 52 L CA -0.365 54.481 54.840 0.011 0.000 0.924 52 L CB -0.382 41.680 42.059 0.006 0.000 1.137 52 L HN 0.082 nan 8.230 nan 0.000 0.457 53 N N 1.102 119.806 118.700 0.006 0.000 2.708 53 N HA -0.186 4.555 4.740 0.001 0.000 0.255 53 N C 1.099 176.608 175.510 -0.002 0.000 1.046 53 N CA 0.971 54.023 53.050 0.004 0.000 0.715 53 N CB -1.647 36.840 38.487 0.001 0.000 0.895 53 N HN 0.570 nan 8.380 nan 0.000 0.545 54 G N -1.423 107.374 108.800 -0.006 0.000 2.269 54 G HA2 -0.310 3.651 3.960 0.001 0.000 0.277 54 G HA3 -0.310 3.651 3.960 0.001 0.000 0.277 54 G C 0.183 175.051 174.900 -0.053 0.000 1.008 54 G CA 1.435 46.524 45.100 -0.019 0.000 0.774 54 G HN 1.066 nan 8.290 nan 0.000 0.511 55 T N -0.328 114.178 114.554 -0.080 0.000 2.942 55 T HA 0.596 4.946 4.350 0.001 0.000 0.327 55 T C -3.096 171.492 174.700 -0.188 0.000 1.360 55 T CA -0.748 61.249 62.100 -0.172 0.000 1.055 55 T CB 2.590 71.447 68.868 -0.019 0.000 1.261 55 T HN -0.017 nan 8.240 nan 0.000 0.485 56 P HA 0.264 nan 4.420 nan 0.000 0.275 56 P C -1.224 176.088 177.300 0.020 0.000 1.276 56 P CA -0.010 62.955 63.100 -0.225 0.000 0.782 56 P CB 0.161 31.614 31.700 -0.412 0.000 0.851 57 Q N 1.721 121.523 119.800 0.003 0.000 2.511 57 Q HA 0.731 5.072 4.340 0.001 0.000 0.289 57 Q C -1.852 174.134 176.000 -0.024 0.000 1.021 57 Q CA -1.214 54.589 55.803 -0.001 0.000 0.785 57 Q CB 1.781 30.496 28.738 -0.037 0.000 1.472 57 Q HN 0.090 nan 8.270 nan 0.000 0.411 58 V N 1.418 121.309 119.914 -0.038 0.000 2.524 58 V HA 0.597 4.717 4.120 0.001 0.000 0.297 58 V C 0.088 176.146 176.094 -0.059 0.000 1.035 58 V CA 0.105 62.378 62.300 -0.045 0.000 0.867 58 V CB 1.122 32.926 31.823 -0.031 0.000 1.004 58 V HN 1.001 nan 8.190 nan 0.000 0.426 59 G N 3.382 112.138 108.800 -0.073 0.000 3.226 59 G HA2 0.283 4.244 3.960 0.001 0.000 0.190 59 G HA3 0.283 4.244 3.960 0.001 0.000 0.190 59 G C 0.031 174.883 174.900 -0.079 0.000 1.988 59 G CA -0.063 44.994 45.100 -0.073 0.000 0.859 59 G HN 0.535 nan 8.290 nan 0.000 0.631 60 E N 0.650 120.791 120.200 -0.097 0.000 2.349 60 E HA 0.466 4.817 4.350 0.001 0.000 0.262 60 E C -0.677 175.837 176.600 -0.144 0.000 1.088 60 E CA 0.051 56.393 56.400 -0.096 0.000 0.899 60 E CB 1.601 31.250 29.700 -0.086 0.000 1.044 60 E HN 0.222 nan 8.360 nan 0.000 0.420 61 K N 0.209 120.545 120.400 -0.107 0.000 2.378 61 K HA 0.724 5.045 4.320 0.001 0.000 0.252 61 K C -1.099 175.464 176.600 -0.061 0.000 0.931 61 K CA -0.659 55.557 56.287 -0.118 0.000 0.794 61 K CB 2.284 34.751 32.500 -0.055 0.000 1.181 61 K HN 0.497 nan 8.250 nan 0.000 0.425 62 A N 1.671 124.449 122.820 -0.069 0.000 2.449 62 A HA 0.667 4.988 4.320 0.001 0.000 0.302 62 A C -1.324 176.363 177.584 0.172 0.000 1.048 62 A CA -0.722 51.374 52.037 0.099 0.000 0.708 62 A CB 1.440 20.493 19.000 0.089 0.000 1.274 62 A HN 0.373 nan 8.150 nan 0.000 0.410 63 V N 2.710 122.759 119.914 0.225 0.000 2.350 63 V HA 0.367 4.487 4.120 0.001 0.000 0.285 63 V C -0.967 175.266 176.094 0.232 0.000 1.014 63 V CA -0.372 62.047 62.300 0.198 0.000 0.831 63 V CB 0.916 32.824 31.823 0.141 0.000 1.000 63 V HN 0.682 nan 8.190 nan 0.000 0.433 64 L N 6.065 127.414 121.223 0.209 0.000 2.260 64 L HA 0.471 4.812 4.340 0.001 0.000 0.289 64 L C 0.000 176.947 176.870 0.128 0.000 1.057 64 L CA 0.131 55.085 54.840 0.189 0.000 0.811 64 L CB 1.556 43.705 42.059 0.151 0.000 1.184 64 L HN 0.422 nan 8.230 nan 0.000 0.429 65 V N 4.696 124.680 119.914 0.116 0.000 2.328 65 V HA 0.409 4.529 4.120 0.001 0.000 0.278 65 V C 0.168 176.294 176.094 0.052 0.000 1.021 65 V CA -0.720 61.627 62.300 0.078 0.000 0.838 65 V CB 1.233 33.099 31.823 0.073 0.000 0.999 65 V HN 0.572 nan 8.190 nan 0.000 0.447 66 M N 4.405 124.032 119.600 0.045 0.000 2.120 66 M HA 0.359 4.839 4.480 0.001 0.000 0.354 66 M C -0.411 175.917 176.300 0.046 0.000 1.287 66 M CA -0.024 55.295 55.300 0.032 0.000 1.103 66 M CB 0.391 33.012 32.600 0.035 0.000 1.623 66 M HN 0.535 nan 8.290 nan 0.000 0.471 67 C N 3.042 122.362 119.300 0.033 0.000 2.382 67 C HA 1.010 5.470 4.460 0.001 0.000 0.327 67 C C 0.301 175.316 174.990 0.041 0.000 1.250 67 C CA -0.572 58.471 59.018 0.042 0.000 1.707 67 C CB 0.977 28.731 27.740 0.025 0.000 2.272 67 C HN 0.991 nan 8.230 nan 0.000 0.506 68 A N 2.406 125.257 122.820 0.052 0.000 2.597 68 A HA 0.703 5.024 4.320 0.001 0.000 0.292 68 A C -1.877 175.680 177.584 -0.045 0.000 1.057 68 A CA -0.474 51.575 52.037 0.020 0.000 0.674 68 A CB 0.916 19.952 19.000 0.060 0.000 1.278 68 A HN 0.742 nan 8.150 nan 0.000 0.416 69 D N 0.581 120.921 120.400 -0.099 0.000 2.326 69 D HA 0.539 5.180 4.640 0.001 0.000 0.251 69 D C -0.908 175.197 176.300 -0.325 0.000 1.023 69 D CA 0.050 53.996 54.000 -0.090 0.000 0.966 69 D CB 0.938 41.705 40.800 -0.057 0.000 1.156 69 D HN 0.548 nan 8.370 nan 0.000 0.494 70 H N -0.505 118.571 119.070 0.011 0.000 2.600 70 H HA 0.251 4.808 4.556 0.001 0.000 0.357 70 H C 0.925 176.288 175.328 0.057 0.000 1.106 70 H CA -0.652 55.396 56.048 0.001 0.000 1.193 70 H CB 2.168 31.948 29.762 0.029 0.000 1.594 70 H HN 0.577 nan 8.280 nan 0.000 0.526 71 G N 1.525 110.384 108.800 0.099 0.000 2.432 71 G HA2 -0.211 3.749 3.960 0.001 0.000 0.219 71 G HA3 -0.211 3.749 3.960 0.001 0.000 0.219 71 G C 1.443 176.434 174.900 0.152 0.000 1.135 71 G CA 0.656 45.818 45.100 0.103 0.000 0.767 71 G HN 0.462 nan 8.290 nan 0.000 0.550 72 V N -0.127 119.871 119.914 0.140 0.000 3.186 72 V HA -0.071 4.049 4.120 0.001 0.000 0.270 72 V C 2.053 178.217 176.094 0.115 0.000 1.149 72 V CA 1.499 63.856 62.300 0.095 0.000 1.160 72 V CB -0.434 31.419 31.823 0.050 0.000 0.758 72 V HN 0.629 nan 8.190 nan 0.000 0.516 73 W N 0.874 122.191 121.300 0.029 0.000 2.350 73 W HA -0.179 4.481 4.660 0.001 0.000 0.289 73 W C 1.873 178.399 176.519 0.011 0.000 1.215 73 W CA 1.726 59.084 57.345 0.021 0.000 1.236 73 W CB -0.016 29.468 29.460 0.039 0.000 1.130 73 W HN 0.348 nan 8.180 nan 0.000 0.541 74 D N 0.184 120.728 120.400 0.239 0.000 2.378 74 D HA -0.129 4.512 4.640 0.001 0.000 0.222 74 D C 1.351 177.620 176.300 -0.052 0.000 0.980 74 D CA 0.949 55.022 54.000 0.121 0.000 0.907 74 D CB -0.206 40.688 40.800 0.158 0.000 0.899 74 D HN 0.316 nan 8.370 nan 0.000 0.527 75 E N -0.057 120.089 120.200 -0.091 0.000 2.476 75 E HA 0.124 4.474 4.350 0.001 0.000 0.191 75 E C 1.264 177.758 176.600 -0.176 0.000 1.064 75 E CA -0.001 56.337 56.400 -0.103 0.000 0.866 75 E CB 0.142 29.800 29.700 -0.069 0.000 0.952 75 E HN 0.258 nan 8.360 nan 0.000 0.492 76 G N 1.551 110.164 108.800 -0.311 0.000 2.176 76 G HA2 -0.313 3.648 3.960 0.001 0.000 0.252 76 G HA3 -0.313 3.648 3.960 0.001 0.000 0.252 76 G C 0.969 175.686 174.900 -0.305 0.000 1.024 76 G CA 0.556 45.443 45.100 -0.355 0.000 0.755 76 G HN 0.341 nan 8.290 nan 0.000 0.507 77 V N -3.802 115.924 119.914 -0.313 0.000 3.649 77 V HA 0.748 4.868 4.120 0.001 0.000 0.275 77 V C 0.974 176.942 176.094 -0.210 0.000 1.281 77 V CA 0.985 63.159 62.300 -0.210 0.000 1.143 77 V CB 0.120 31.859 31.823 -0.139 0.000 0.892 77 V HN 1.879 nan 8.190 nan 0.000 0.441 78 A N 0.216 122.832 122.820 -0.340 0.000 2.427 78 A HA 0.693 5.013 4.320 0.001 0.000 0.298 78 A C 0.183 177.656 177.584 -0.185 0.000 1.036 78 A CA 0.184 52.103 52.037 -0.196 0.000 0.701 78 A CB 2.067 21.040 19.000 -0.045 0.000 1.250 78 A HN 0.961 nan 8.150 nan 0.000 0.412 79 V N -0.215 119.678 119.914 -0.035 0.000 3.649 79 V HA 0.178 4.298 4.120 0.001 0.000 0.275 79 V C 0.613 176.787 176.094 0.134 0.000 1.281 79 V CA 0.706 63.015 62.300 0.014 0.000 1.143 79 V CB -0.579 31.245 31.823 0.001 0.000 0.892 79 V HN 0.530 nan 8.190 nan 0.000 0.441 80 S N 2.352 118.180 115.700 0.214 0.000 2.537 80 S HA 0.494 4.964 4.470 0.001 0.000 0.275 80 S C -2.363 172.460 174.600 0.372 0.000 1.272 80 S CA -0.606 57.732 58.200 0.230 0.000 1.050 80 S CB 0.993 64.301 63.200 0.179 0.000 0.961 80 S HN 0.305 nan 8.310 nan 0.000 0.496 81 P HA 0.078 nan 4.420 nan 0.000 0.266 81 P C 0.669 177.911 177.300 -0.098 0.000 1.195 81 P CA -0.163 63.023 63.100 0.143 0.000 0.768 81 P CB 0.495 32.228 31.700 0.056 0.000 0.838 82 K N 2.698 122.749 120.400 -0.581 0.000 2.152 82 K HA -0.171 4.150 4.320 0.001 0.000 0.206 82 K C 1.507 177.890 176.600 -0.363 0.000 1.048 82 K CA 1.493 57.290 56.287 -0.817 0.000 0.933 82 K CB -0.432 31.294 32.500 -1.291 0.000 0.721 82 K HN 0.418 nan 8.250 nan 0.000 0.447 83 I N -1.465 118.957 120.570 -0.246 0.000 2.916 83 I HA -0.126 4.045 4.170 0.001 0.000 0.267 83 I C 1.577 177.645 176.117 -0.082 0.000 1.263 83 I CA 0.763 61.980 61.300 -0.139 0.000 1.471 83 I CB -0.657 37.284 38.000 -0.099 0.000 1.089 83 I HN -0.192 nan 8.210 nan 0.000 0.468 84 V N 1.309 121.184 119.914 -0.065 0.000 2.469 84 V HA -0.281 3.840 4.120 0.001 0.000 0.251 84 V C 2.563 178.648 176.094 -0.015 0.000 1.064 84 V CA 2.493 64.781 62.300 -0.020 0.000 1.066 84 V CB -1.499 30.332 31.823 0.012 0.000 0.667 84 V HN 0.587 nan 8.190 nan 0.000 0.461 85 T N 0.640 115.177 114.554 -0.028 0.000 2.652 85 T HA -0.207 4.144 4.350 0.001 0.000 0.267 85 T C 2.111 176.803 174.700 -0.013 0.000 1.039 85 T CA 1.814 63.909 62.100 -0.008 0.000 1.153 85 T CB -0.488 68.374 68.868 -0.010 0.000 0.863 85 T HN 0.592 nan 8.240 nan 0.000 0.428 86 A N 1.002 123.803 122.820 -0.031 0.000 1.902 86 A HA -0.019 4.302 4.320 0.001 0.000 0.217 86 A C 2.334 179.906 177.584 -0.019 0.000 1.181 86 A CA 1.251 53.272 52.037 -0.027 0.000 0.623 86 A CB -0.818 18.158 19.000 -0.039 0.000 0.818 86 A HN 0.534 nan 8.150 nan 0.000 0.443 87 I N -0.945 119.613 120.570 -0.019 0.000 2.179 87 I HA -0.256 3.915 4.170 0.001 0.000 0.242 87 I C 2.757 178.871 176.117 -0.004 0.000 1.088 87 I CA 1.253 62.545 61.300 -0.012 0.000 1.357 87 I CB -0.391 37.602 38.000 -0.011 0.000 1.051 87 I HN 0.303 nan 8.210 nan 0.000 0.409 88 Q N 0.660 120.461 119.800 0.001 0.000 2.119 88 Q HA -0.125 4.216 4.340 0.001 0.000 0.201 88 Q C 2.388 178.393 176.000 0.008 0.000 0.972 88 Q CA 1.770 57.578 55.803 0.008 0.000 0.847 88 Q CB -0.343 28.405 28.738 0.016 0.000 0.903 88 Q HN 0.560 nan 8.270 nan 0.000 0.433 89 A N 0.630 123.454 122.820 0.005 0.000 1.933 89 A HA -0.100 4.220 4.320 0.001 0.000 0.218 89 A C 2.283 179.867 177.584 0.000 0.000 1.175 89 A CA 1.852 53.892 52.037 0.005 0.000 0.628 89 A CB -0.620 18.380 19.000 -0.000 0.000 0.814 89 A HN 0.369 nan 8.150 nan 0.000 0.444 90 A N 0.458 123.276 122.820 -0.004 0.000 1.877 90 A HA -0.202 4.118 4.320 0.001 0.000 0.216 90 A C 1.880 179.463 177.584 -0.002 0.000 1.186 90 A CA 1.707 53.741 52.037 -0.005 0.000 0.620 90 A CB -0.684 18.311 19.000 -0.007 0.000 0.822 90 A HN 0.537 nan 8.150 nan 0.000 0.443 91 N N -0.166 118.535 118.700 0.000 0.000 2.272 91 N HA -0.140 4.600 4.740 0.001 0.000 0.185 91 N C 1.597 177.109 175.510 0.003 0.000 1.014 91 N CA 1.390 54.441 53.050 0.002 0.000 0.870 91 N CB -0.407 38.083 38.487 0.005 0.000 0.975 91 N HN 0.431 nan 8.380 nan 0.000 0.433 92 M N 0.363 119.966 119.600 0.005 0.000 2.202 92 M HA -0.093 4.387 4.480 0.001 0.000 0.262 92 M C 1.928 178.228 176.300 -0.000 0.000 1.063 92 M CA 1.370 56.674 55.300 0.007 0.000 1.097 92 M CB -1.387 31.220 32.600 0.012 0.000 1.382 92 M HN 0.241 nan 8.290 nan 0.000 0.413 93 T N -2.490 112.062 114.554 -0.004 0.000 3.118 93 T HA 0.006 4.357 4.350 0.001 0.000 0.260 93 T C 1.624 176.318 174.700 -0.010 0.000 1.139 93 T CA 0.516 62.610 62.100 -0.010 0.000 1.085 93 T CB -0.170 68.691 68.868 -0.011 0.000 0.934 93 T HN 0.412 nan 8.240 nan 0.000 0.518 94 R N 0.258 120.754 120.500 -0.006 0.000 2.397 94 R HA 0.388 4.728 4.340 0.001 0.000 0.241 94 R C 1.571 177.869 176.300 -0.003 0.000 0.914 94 R CA 0.246 56.343 56.100 -0.005 0.000 1.071 94 R CB 0.292 30.591 30.300 -0.003 0.000 1.116 94 R HN 0.451 nan 8.270 nan 0.000 0.524 95 G N 1.691 110.490 108.800 -0.002 0.000 2.249 95 G HA2 -0.312 3.648 3.960 0.001 0.000 0.273 95 G HA3 -0.312 3.648 3.960 0.001 0.000 0.273 95 G C 0.668 175.570 174.900 0.003 0.000 1.036 95 G CA 0.967 46.067 45.100 -0.000 0.000 0.824 95 G HN 0.461 nan 8.290 nan 0.000 0.504 96 T N -2.879 111.678 114.554 0.004 0.000 3.023 96 T HA 0.395 4.746 4.350 0.001 0.000 0.253 96 T C 1.331 176.036 174.700 0.008 0.000 1.038 96 T CA 1.126 63.230 62.100 0.006 0.000 0.962 96 T CB 0.466 69.337 68.868 0.005 0.000 1.018 96 T HN 1.258 nan 8.240 nan 0.000 0.521 97 T N -1.059 113.501 114.554 0.010 0.000 2.816 97 T HA 0.559 4.909 4.350 0.001 0.000 0.282 97 T C 1.811 176.519 174.700 0.014 0.000 0.993 97 T CA 0.013 62.121 62.100 0.013 0.000 0.994 97 T CB 0.993 69.871 68.868 0.016 0.000 1.025 97 T HN 0.095 nan 8.240 nan 0.000 0.529 98 G N -0.174 108.635 108.800 0.015 0.000 2.459 98 G HA2 -0.198 3.763 3.960 0.001 0.000 0.217 98 G HA3 -0.198 3.763 3.960 0.001 0.000 0.217 98 G C 1.547 176.455 174.900 0.014 0.000 1.183 98 G CA 0.906 46.013 45.100 0.012 0.000 0.776 98 G HN 0.768 nan 8.290 nan 0.000 0.552 99 V N 0.284 120.209 119.914 0.019 0.000 2.490 99 V HA -0.177 3.944 4.120 0.001 0.000 0.250 99 V C 2.868 178.977 176.094 0.026 0.000 1.061 99 V CA 2.210 64.525 62.300 0.026 0.000 1.064 99 V CB -0.703 31.142 31.823 0.037 0.000 0.670 99 V HN 0.487 nan 8.190 nan 0.000 0.461 100 C N -0.676 118.637 119.300 0.021 0.000 2.429 100 C HA -0.108 4.353 4.460 0.001 0.000 0.277 100 C C 2.629 177.627 174.990 0.014 0.000 1.262 100 C CA 1.364 60.392 59.018 0.017 0.000 1.733 100 C CB -0.937 26.810 27.740 0.011 0.000 2.010 100 C HN 0.509 nan 8.230 nan 0.000 0.483 101 V N 0.784 120.706 119.914 0.012 0.000 2.358 101 V HA -0.171 3.949 4.120 0.001 0.000 0.246 101 V C 2.269 178.370 176.094 0.012 0.000 1.047 101 V CA 1.719 64.026 62.300 0.011 0.000 1.035 101 V CB -0.576 31.252 31.823 0.009 0.000 0.658 101 V HN 0.544 nan 8.190 nan 0.000 0.452 102 L N 0.000 121.231 121.223 0.014 0.000 2.156 102 L HA -0.069 4.272 4.340 0.001 0.000 0.208 102 L C 2.697 179.579 176.870 0.020 0.000 1.095 102 L CA 1.274 56.123 54.840 0.015 0.000 0.770 102 L CB -0.755 41.311 42.059 0.012 0.000 0.914 102 L HN 0.349 nan 8.230 nan 0.000 0.439 103 A N 0.297 123.131 122.820 0.024 0.000 1.898 103 A HA -0.128 4.193 4.320 0.001 0.000 0.216 103 A C 2.566 180.162 177.584 0.020 0.000 1.181 103 A CA 1.574 53.628 52.037 0.028 0.000 0.620 103 A CB -0.654 18.368 19.000 0.036 0.000 0.819 103 A HN 0.363 nan 8.150 nan 0.000 0.442 104 A N -1.060 121.769 122.820 0.015 0.000 1.940 104 A HA -0.231 4.089 4.320 0.001 0.000 0.219 104 A C 2.123 179.712 177.584 0.009 0.000 1.176 104 A CA 2.128 54.171 52.037 0.010 0.000 0.631 104 A CB -0.512 18.492 19.000 0.007 0.000 0.814 104 A HN 0.520 nan 8.150 nan 0.000 0.446 105 Q N -0.661 119.145 119.800 0.011 0.000 2.224 105 Q HA 0.060 4.400 4.340 0.001 0.000 0.203 105 Q C 1.768 177.775 176.000 0.011 0.000 0.970 105 Q CA 1.578 57.388 55.803 0.011 0.000 0.865 105 Q CB -0.391 28.355 28.738 0.012 0.000 0.922 105 Q HN 0.609 nan 8.270 nan 0.000 0.445 106 A N -1.322 121.506 122.820 0.014 0.000 2.275 106 A HA 0.444 4.765 4.320 0.001 0.000 0.212 106 A C 1.260 178.849 177.584 0.008 0.000 1.201 106 A CA 0.504 52.549 52.037 0.013 0.000 0.843 106 A CB -0.428 18.584 19.000 0.020 0.000 0.873 106 A HN 0.442 nan 8.150 nan 0.000 0.492 107 G N -1.285 107.519 108.800 0.007 0.000 2.221 107 G HA2 0.099 4.059 3.960 0.001 0.000 0.265 107 G HA3 0.099 4.059 3.960 0.001 0.000 0.265 107 G C 0.289 175.191 174.900 0.003 0.000 1.041 107 G CA 0.545 45.646 45.100 0.002 0.000 0.807 107 G HN 1.575 nan 8.290 nan 0.000 0.502 108 A N -1.190 121.638 122.820 0.012 0.000 2.311 108 A HA 1.046 5.367 4.320 0.001 0.000 0.334 108 A C 0.221 177.824 177.584 0.032 0.000 1.139 108 A CA 0.590 52.640 52.037 0.021 0.000 0.830 108 A CB 1.231 20.250 19.000 0.031 0.000 1.234 108 A HN 1.706 nan 8.150 nan 0.000 0.483 109 K N 0.503 120.936 120.400 0.055 0.000 2.159 109 K HA 0.648 4.969 4.320 0.001 0.000 0.266 109 K C -0.718 175.946 176.600 0.107 0.000 0.975 109 K CA -0.544 55.773 56.287 0.049 0.000 0.865 109 K CB 1.176 33.700 32.500 0.041 0.000 1.087 109 K HN 0.916 nan 8.250 nan 0.000 0.446 110 V N 3.864 123.798 119.914 0.034 0.000 2.465 110 V HA 0.310 4.431 4.120 0.001 0.000 0.279 110 V C -0.091 176.000 176.094 -0.005 0.000 1.045 110 V CA -0.744 61.599 62.300 0.073 0.000 0.938 110 V CB 0.898 32.746 31.823 0.041 0.000 0.986 110 V HN 0.894 nan 8.190 nan 0.000 0.467 111 H N 3.263 122.391 119.070 0.096 0.000 2.638 111 H HA 0.376 4.933 4.556 0.001 0.000 0.317 111 H C -0.869 174.501 175.328 0.070 0.000 1.006 111 H CA -0.474 55.642 56.048 0.113 0.000 1.222 111 H CB 1.988 31.875 29.762 0.208 0.000 1.419 111 H HN 0.427 nan 8.280 nan 0.000 0.489 112 V N 6.644 126.617 119.914 0.100 0.000 2.385 112 V HA 0.202 4.322 4.120 0.001 0.000 0.269 112 V C 0.601 176.706 176.094 0.019 0.000 1.043 112 V CA -0.231 62.100 62.300 0.052 0.000 0.906 112 V CB 0.455 32.291 31.823 0.020 0.000 0.995 112 V HN 0.562 nan 8.190 nan 0.000 0.467 113 I N 3.937 124.504 120.570 -0.005 0.000 2.389 113 I HA 0.355 4.526 4.170 0.001 0.000 0.288 113 I C -0.430 175.652 176.117 -0.058 0.000 0.999 113 I CA -0.457 60.799 61.300 -0.073 0.000 1.129 113 I CB 1.864 39.783 38.000 -0.135 0.000 1.288 113 I HN 0.497 nan 8.210 nan 0.000 0.444 114 D N 6.396 126.754 120.400 -0.070 0.000 2.347 114 D HA 0.210 4.850 4.640 0.001 0.000 0.235 114 D C 0.582 176.829 176.300 -0.087 0.000 1.149 114 D CA -0.302 53.664 54.000 -0.058 0.000 0.850 114 D CB 1.625 42.393 40.800 -0.054 0.000 1.061 114 D HN 0.356 nan 8.370 nan 0.000 0.487 115 V N 1.466 121.338 119.914 -0.071 0.000 3.528 115 V HA 0.579 4.699 4.120 0.001 0.000 0.294 115 V C 0.956 176.946 176.094 -0.174 0.000 1.404 115 V CA 0.281 62.507 62.300 -0.123 0.000 1.065 115 V CB 0.330 32.113 31.823 -0.066 0.000 0.904 115 V HN 0.640 nan 8.190 nan 0.000 0.435 116 G N 0.713 109.481 108.800 -0.053 0.000 4.154 116 G HA2 0.186 4.146 3.960 0.001 0.000 0.228 116 G HA3 0.186 4.146 3.960 0.001 0.000 0.228 116 G C -0.397 174.548 174.900 0.075 0.000 2.157 116 G CA -0.592 44.534 45.100 0.043 0.000 1.088 116 G HN 0.314 nan 8.290 nan 0.000 0.506 117 I N 0.953 121.528 120.570 0.008 0.000 2.588 117 I HA 0.135 4.306 4.170 0.001 0.000 0.283 117 I C 0.069 176.178 176.117 -0.014 0.000 1.119 117 I CA -0.179 61.117 61.300 -0.007 0.000 1.419 117 I CB 1.144 39.133 38.000 -0.019 0.000 1.394 117 I HN 0.034 nan 8.210 nan 0.000 0.562 118 D N 6.423 126.806 120.400 -0.028 0.000 2.619 118 D HA 0.542 5.182 4.640 0.001 0.000 0.224 118 D C -0.393 175.878 176.300 -0.048 0.000 1.133 118 D CA 0.220 54.199 54.000 -0.035 0.000 1.017 118 D CB 0.028 40.796 40.800 -0.054 0.000 1.077 118 D HN 0.656 nan 8.370 nan 0.000 0.503 119 A N 2.168 124.965 122.820 -0.037 0.000 2.483 119 A HA 0.387 4.708 4.320 0.001 0.000 0.294 119 A C -0.603 176.963 177.584 -0.031 0.000 1.077 119 A CA -0.864 51.150 52.037 -0.038 0.000 0.633 119 A CB 0.585 19.560 19.000 -0.042 0.000 1.318 119 A HN 0.238 nan 8.150 nan 0.000 0.455 120 E N 0.623 120.806 120.200 -0.028 0.000 2.392 120 E HA 0.363 4.714 4.350 0.001 0.000 0.259 120 E C -2.227 174.357 176.600 -0.026 0.000 1.108 120 E CA -1.299 55.085 56.400 -0.025 0.000 0.916 120 E CB 0.006 29.693 29.700 -0.022 0.000 0.989 120 E HN 0.339 nan 8.360 nan 0.000 0.432 121 P HA -0.021 nan 4.420 nan 0.000 0.265 121 P C -0.771 176.515 177.300 -0.024 0.000 1.187 121 P CA 0.624 63.707 63.100 -0.028 0.000 0.766 121 P CB 0.330 32.013 31.700 -0.028 0.000 0.820 122 I N 5.355 125.911 120.570 -0.024 0.000 2.312 122 I HA 0.252 4.422 4.170 0.001 0.000 0.290 122 I C -1.826 174.281 176.117 -0.017 0.000 1.008 122 I CA -2.501 58.787 61.300 -0.019 0.000 1.226 122 I CB 1.315 39.304 38.000 -0.018 0.000 1.371 122 I HN 0.191 nan 8.210 nan 0.000 0.468 123 P HA 0.093 nan 4.420 nan 0.000 0.268 123 P C 0.753 178.047 177.300 -0.011 0.000 1.204 123 P CA 0.492 63.584 63.100 -0.012 0.000 0.768 123 P CB 1.185 32.879 31.700 -0.010 0.000 0.842 124 G N 1.358 110.152 108.800 -0.009 0.000 2.234 124 G HA2 -0.190 3.771 3.960 0.001 0.000 0.235 124 G HA3 -0.190 3.771 3.960 0.001 0.000 0.235 124 G C -0.113 174.782 174.900 -0.009 0.000 0.997 124 G CA -0.086 45.009 45.100 -0.009 0.000 0.623 124 G HN 0.564 nan 8.290 nan 0.000 0.514 125 V N 1.974 121.881 119.914 -0.012 0.000 2.481 125 V HA 0.546 4.667 4.120 0.001 0.000 0.286 125 V C 1.115 177.195 176.094 -0.023 0.000 1.042 125 V CA -0.707 61.584 62.300 -0.015 0.000 0.928 125 V CB 1.831 33.642 31.823 -0.019 0.000 0.986 125 V HN 0.324 nan 8.190 nan 0.000 0.462 126 V N 4.592 124.488 119.914 -0.031 0.000 2.540 126 V HA 0.052 4.172 4.120 0.001 0.000 0.297 126 V C 0.646 176.685 176.094 -0.092 0.000 1.024 126 V CA -0.040 62.220 62.300 -0.066 0.000 1.105 126 V CB 0.458 32.197 31.823 -0.140 0.000 0.938 126 V HN 0.878 nan 8.190 nan 0.000 0.482 127 N N 5.742 124.393 118.700 -0.081 0.000 2.420 127 N HA 0.402 5.142 4.740 0.001 0.000 0.249 127 N C -0.200 175.245 175.510 -0.110 0.000 1.033 127 N CA -0.154 52.845 53.050 -0.085 0.000 0.944 127 N CB 1.025 39.475 38.487 -0.060 0.000 1.113 127 N HN 0.714 nan 8.380 nan 0.000 0.502 128 M N 2.816 122.337 119.600 -0.132 0.000 2.848 128 M HA 0.144 4.624 4.480 0.001 0.000 0.420 128 M C -0.210 175.985 176.300 -0.175 0.000 1.304 128 M CA -0.457 54.754 55.300 -0.149 0.000 0.844 128 M CB 0.664 33.160 32.600 -0.175 0.000 1.451 128 M HN 0.293 nan 8.290 nan 0.000 0.511 129 R N -0.284 120.117 120.500 -0.165 0.000 2.484 129 R HA 0.191 4.531 4.340 0.001 0.000 0.293 129 R C 0.503 176.629 176.300 -0.289 0.000 1.023 129 R CA -0.287 55.684 56.100 -0.214 0.000 1.037 129 R CB 0.454 30.668 30.300 -0.143 0.000 0.951 129 R HN 0.002 nan 8.270 nan 0.000 0.418 130 V N 1.757 121.358 119.914 -0.522 0.000 2.446 130 V HA 0.105 4.226 4.120 0.001 0.000 0.244 130 V C 1.022 176.885 176.094 -0.385 0.000 1.039 130 V CA 1.858 63.809 62.300 -0.582 0.000 1.045 130 V CB -0.467 30.683 31.823 -1.122 0.000 0.681 130 V HN 1.004 nan 8.190 nan 0.000 0.459 131 A N -1.071 121.542 122.820 -0.345 0.000 2.536 131 A HA 0.587 4.907 4.320 0.001 0.000 0.293 131 A C -0.665 176.949 177.584 0.050 0.000 1.119 131 A CA -0.765 51.245 52.037 -0.045 0.000 0.654 131 A CB 0.730 19.796 19.000 0.111 0.000 1.291 131 A HN 0.084 nan 8.150 nan 0.000 0.439 132 R N 0.771 121.308 120.500 0.063 0.000 2.893 132 R HA 0.441 4.782 4.340 0.001 0.000 0.243 132 R C 0.479 176.828 176.300 0.081 0.000 1.481 132 R CA 1.066 57.195 56.100 0.049 0.000 1.250 132 R CB -0.263 30.045 30.300 0.014 0.000 1.213 132 R HN 1.896 nan 8.270 nan 0.000 0.609 133 G N 1.056 109.940 108.800 0.139 0.000 2.712 133 G HA2 -0.242 3.718 3.960 0.001 0.000 0.686 133 G HA3 -0.242 3.718 3.960 0.001 0.000 0.686 133 G C 0.048 174.968 174.900 0.034 0.000 1.321 133 G CA -0.616 44.515 45.100 0.051 0.000 0.813 133 G HN 0.708 nan 8.290 nan 0.000 0.599 134 C N 0.797 119.885 119.300 -0.354 0.000 2.347 134 C HA 0.981 5.442 4.460 0.001 0.000 0.366 134 C C 1.544 176.398 174.990 -0.227 0.000 1.241 134 C CA 0.046 58.702 59.018 -0.604 0.000 2.360 134 C CB 0.871 27.945 27.740 -1.110 0.000 2.290 134 C HN 2.269 nan 8.230 nan 0.000 0.587 135 G N 1.055 109.757 108.800 -0.164 0.000 2.614 135 G HA2 0.237 4.198 3.960 0.001 0.000 0.239 135 G HA3 0.237 4.198 3.960 0.001 0.000 0.239 135 G C 0.012 174.884 174.900 -0.046 0.000 1.240 135 G CA -0.177 44.885 45.100 -0.064 0.000 0.842 135 G HN 1.000 nan 8.290 nan 0.000 0.584 136 N N 1.009 119.705 118.700 -0.007 0.000 2.406 136 N HA -0.022 4.719 4.740 0.001 0.000 0.265 136 N C 1.838 177.347 175.510 -0.002 0.000 1.203 136 N CA -0.519 52.538 53.050 0.013 0.000 0.945 136 N CB 0.259 38.761 38.487 0.025 0.000 1.165 136 N HN 0.481 nan 8.380 nan 0.000 0.485 137 I N 1.152 121.720 120.570 -0.005 0.000 2.850 137 I HA -0.107 4.064 4.170 0.001 0.000 0.266 137 I C 1.489 177.597 176.117 -0.015 0.000 1.257 137 I CA 0.937 62.228 61.300 -0.015 0.000 1.465 137 I CB -0.225 37.764 38.000 -0.017 0.000 1.091 137 I HN 0.369 nan 8.210 nan 0.000 0.467 138 A N 1.666 124.480 122.820 -0.009 0.000 2.014 138 A HA 0.002 4.322 4.320 0.001 0.000 0.218 138 A C 2.195 179.772 177.584 -0.012 0.000 1.163 138 A CA 1.778 53.807 52.037 -0.013 0.000 0.652 138 A CB -0.527 18.465 19.000 -0.012 0.000 0.808 138 A HN 0.567 nan 8.150 nan 0.000 0.449 139 V N -5.299 114.610 119.914 -0.008 0.000 3.477 139 V HA 0.655 4.776 4.120 0.001 0.000 0.297 139 V C 0.653 176.743 176.094 -0.008 0.000 1.433 139 V CA 0.463 62.758 62.300 -0.007 0.000 1.052 139 V CB -0.420 31.402 31.823 -0.002 0.000 0.895 139 V HN 0.938 nan 8.190 nan 0.000 0.438 140 G N 0.504 109.297 108.800 -0.011 0.000 2.325 140 G HA2 0.426 4.386 3.960 0.001 0.000 0.295 140 G HA3 0.426 4.386 3.960 0.001 0.000 0.295 140 G C -3.509 171.381 174.900 -0.017 0.000 1.274 140 G CA -0.248 44.845 45.100 -0.012 0.000 0.857 140 G HN 0.081 nan 8.290 nan 0.000 0.499 141 P HA 0.381 nan 4.420 nan 0.000 0.274 141 P C 0.674 177.953 177.300 -0.035 0.000 1.231 141 P CA 0.680 63.766 63.100 -0.022 0.000 0.790 141 P CB 1.799 33.492 31.700 -0.011 0.000 0.951 142 A N 3.405 126.191 122.820 -0.057 0.000 2.016 142 A HA 0.116 4.437 4.320 0.001 0.000 0.217 142 A C 1.324 178.831 177.584 -0.128 0.000 1.162 142 A CA 1.316 53.280 52.037 -0.121 0.000 0.662 142 A CB -0.612 18.294 19.000 -0.157 0.000 0.812 142 A HN 0.770 nan 8.150 nan 0.000 0.450 143 M N -3.045 116.536 119.600 -0.033 0.000 3.012 143 M HA 0.464 4.944 4.480 0.001 0.000 0.272 143 M C -0.641 175.693 176.300 0.056 0.000 1.187 143 M CA -0.380 54.956 55.300 0.061 0.000 0.813 143 M CB 1.335 34.049 32.600 0.190 0.000 1.626 143 M HN 0.121 nan 8.290 nan 0.000 0.507 144 S N 0.118 115.861 115.700 0.072 0.000 2.652 144 S HA 0.437 4.907 4.470 0.001 0.000 0.270 144 S C 0.680 175.309 174.600 0.048 0.000 1.243 144 S CA -0.360 57.868 58.200 0.046 0.000 0.999 144 S CB 1.934 65.158 63.200 0.039 0.000 0.973 144 S HN 0.969 nan 8.310 nan 0.000 0.544 145 R N -0.194 120.326 120.500 0.033 0.000 2.105 145 R HA -0.074 4.266 4.340 0.001 0.000 0.239 145 R C 1.673 177.992 176.300 0.030 0.000 1.135 145 R CA 1.397 57.515 56.100 0.031 0.000 0.967 145 R CB -0.720 29.593 30.300 0.022 0.000 0.861 145 R HN 0.725 nan 8.270 nan 0.000 0.442 146 L N 1.020 122.258 121.223 0.025 0.000 2.012 146 L HA -0.209 4.132 4.340 0.001 0.000 0.210 146 L C 2.515 179.396 176.870 0.018 0.000 1.073 146 L CA 1.830 56.680 54.840 0.017 0.000 0.748 146 L CB -0.680 41.386 42.059 0.011 0.000 0.891 146 L HN 0.230 nan 8.230 nan 0.000 0.431 147 Q N -0.989 118.830 119.800 0.032 0.000 2.096 147 Q HA -0.211 4.130 4.340 0.001 0.000 0.204 147 Q C 2.391 178.418 176.000 0.045 0.000 0.982 147 Q CA 1.608 57.430 55.803 0.032 0.000 0.850 147 Q CB -0.388 28.398 28.738 0.079 0.000 0.901 147 Q HN 0.594 nan 8.270 nan 0.000 0.422 148 A N 1.396 124.258 122.820 0.071 0.000 1.858 148 A HA -0.251 4.070 4.320 0.001 0.000 0.216 148 A C 1.862 179.470 177.584 0.039 0.000 1.190 148 A CA 1.659 53.739 52.037 0.073 0.000 0.617 148 A CB -0.503 18.540 19.000 0.071 0.000 0.827 148 A HN 0.344 nan 8.150 nan 0.000 0.443 149 E N -0.312 119.904 120.200 0.027 0.000 2.110 149 E HA -0.115 4.236 4.350 0.001 0.000 0.193 149 E C 2.308 178.909 176.600 0.001 0.000 0.988 149 E CA 0.905 57.313 56.400 0.013 0.000 0.804 149 E CB -0.293 29.414 29.700 0.011 0.000 0.745 149 E HN 0.625 nan 8.360 nan 0.000 0.458 150 A N 1.244 124.061 122.820 -0.005 0.000 1.877 150 A HA -0.169 4.152 4.320 0.001 0.000 0.216 150 A C 2.167 179.734 177.584 -0.029 0.000 1.186 150 A CA 1.063 53.089 52.037 -0.020 0.000 0.620 150 A CB -0.554 18.429 19.000 -0.029 0.000 0.822 150 A HN 0.221 nan 8.150 nan 0.000 0.443 151 L N -0.277 120.926 121.223 -0.033 0.000 2.083 151 L HA -0.069 4.272 4.340 0.001 0.000 0.209 151 L C 2.268 179.123 176.870 -0.025 0.000 1.083 151 L CA 1.382 56.196 54.840 -0.044 0.000 0.752 151 L CB -0.449 41.583 42.059 -0.045 0.000 0.899 151 L HN 0.413 nan 8.230 nan 0.000 0.433 152 L N -1.581 119.637 121.223 -0.009 0.000 1.989 152 L HA -0.251 4.089 4.340 0.001 0.000 0.211 152 L C 2.457 179.316 176.870 -0.018 0.000 1.071 152 L CA 1.014 55.849 54.840 -0.009 0.000 0.749 152 L CB -0.646 41.413 42.059 -0.000 0.000 0.890 152 L HN 0.303 nan 8.230 nan 0.000 0.431 153 L N 0.035 121.248 121.223 -0.017 0.000 2.046 153 L HA -0.240 4.100 4.340 0.001 0.000 0.208 153 L C 2.499 179.360 176.870 -0.016 0.000 1.077 153 L CA 1.856 56.686 54.840 -0.018 0.000 0.747 153 L CB -0.839 41.211 42.059 -0.015 0.000 0.896 153 L HN 0.310 nan 8.230 nan 0.000 0.432 154 E N -0.564 119.625 120.200 -0.019 0.000 2.023 154 E HA -0.185 4.165 4.350 0.001 0.000 0.196 154 E C 2.150 178.751 176.600 0.003 0.000 1.003 154 E CA 1.890 58.281 56.400 -0.015 0.000 0.809 154 E CB -0.199 29.477 29.700 -0.041 0.000 0.755 154 E HN 0.268 nan 8.360 nan 0.000 0.449 155 V N 0.215 120.119 119.914 -0.017 0.000 2.343 155 V HA -0.261 3.860 4.120 0.001 0.000 0.247 155 V C 2.416 178.516 176.094 0.011 0.000 1.051 155 V CA 1.904 64.202 62.300 -0.003 0.000 1.036 155 V CB -0.748 31.056 31.823 -0.031 0.000 0.654 155 V HN 0.238 nan 8.190 nan 0.000 0.451 156 S N -0.253 115.432 115.700 -0.026 0.000 2.365 156 S HA -0.292 4.179 4.470 0.001 0.000 0.225 156 S C 2.472 177.041 174.600 -0.052 0.000 1.039 156 S CA 2.305 60.470 58.200 -0.059 0.000 1.033 156 S CB -0.503 62.664 63.200 -0.056 0.000 0.887 156 S HN 0.734 nan 8.310 nan 0.000 0.447 157 R N 0.296 120.787 120.500 -0.013 0.000 2.081 157 R HA -0.081 4.259 4.340 0.001 0.000 0.235 157 R C 1.985 178.290 176.300 0.008 0.000 1.131 157 R CA 2.034 58.130 56.100 -0.007 0.000 0.960 157 R CB -1.898 28.408 30.300 0.010 0.000 0.856 157 R HN 0.637 nan 8.270 nan 0.000 0.436 158 Y N 1.998 122.253 120.300 -0.074 0.000 2.128 158 Y HA -0.223 4.328 4.550 0.001 0.000 0.284 158 Y C 2.616 178.458 175.900 -0.096 0.000 1.154 158 Y CA 2.561 60.620 58.100 -0.068 0.000 1.149 158 Y CB -0.365 38.057 38.460 -0.064 0.000 0.976 158 Y HN 0.330 nan 8.280 nan 0.000 0.505 159 T N -1.105 113.394 114.554 -0.090 0.000 2.674 159 T HA -0.274 4.076 4.350 0.001 0.000 0.265 159 T C 2.032 176.569 174.700 -0.272 0.000 1.039 159 T CA 1.622 63.541 62.100 -0.301 0.000 1.150 159 T CB -1.190 67.417 68.868 -0.434 0.000 0.864 159 T HN 0.566 nan 8.240 nan 0.000 0.427 160 c N 2.029 120.514 118.600 -0.191 0.000 2.432 160 c HA 0.026 4.597 4.570 0.001 0.000 0.282 160 c C 2.900 176.953 174.090 -0.061 0.000 1.388 160 c CA 0.986 57.255 56.329 -0.101 0.000 1.777 160 c CB -1.572 40.880 42.510 -0.098 0.000 1.882 160 c HN 0.756 nan 8.230 nan 0.000 0.520 161 D N -0.220 120.116 120.400 -0.108 0.000 2.178 161 D HA -0.052 4.588 4.640 0.001 0.000 0.202 161 D C 1.934 178.163 176.300 -0.117 0.000 0.974 161 D CA 1.126 55.060 54.000 -0.111 0.000 0.841 161 D CB -0.340 40.374 40.800 -0.143 0.000 0.953 161 D HN 0.411 nan 8.370 nan 0.000 0.478 162 L N 0.183 121.316 121.223 -0.149 0.000 2.093 162 L HA 0.009 4.349 4.340 0.001 0.000 0.208 162 L C 3.282 180.158 176.870 0.009 0.000 1.085 162 L CA 1.674 56.458 54.840 -0.095 0.000 0.755 162 L CB -1.129 40.897 42.059 -0.056 0.000 0.904 162 L HN 0.402 nan 8.230 nan 0.000 0.435 163 A N -0.705 122.180 122.820 0.107 0.000 1.978 163 A HA -0.279 4.042 4.320 0.001 0.000 0.220 163 A C 2.199 179.785 177.584 0.005 0.000 1.170 163 A CA 1.652 53.739 52.037 0.083 0.000 0.636 163 A CB -0.527 18.550 19.000 0.129 0.000 0.810 163 A HN 0.506 nan 8.150 nan 0.000 0.448 164 Q N -1.293 118.501 119.800 -0.010 0.000 2.488 164 Q HA -0.053 4.287 4.340 0.001 0.000 0.211 164 Q C 1.831 177.815 176.000 -0.026 0.000 0.967 164 Q CA 0.964 56.754 55.803 -0.020 0.000 0.926 164 Q CB -0.135 28.588 28.738 -0.025 0.000 0.992 164 Q HN 0.658 nan 8.270 nan 0.000 0.506 165 R N -0.455 120.026 120.500 -0.033 0.000 2.427 165 R HA 0.288 4.629 4.340 0.001 0.000 0.262 165 R C 1.162 177.439 176.300 -0.037 0.000 0.943 165 R CA 0.832 56.913 56.100 -0.032 0.000 1.081 165 R CB -0.138 30.143 30.300 -0.031 0.000 1.166 165 R HN 0.420 nan 8.270 nan 0.000 0.534 166 G N -1.161 107.611 108.800 -0.047 0.000 2.201 166 G HA2 -0.179 3.782 3.960 0.001 0.000 0.212 166 G HA3 -0.179 3.782 3.960 0.001 0.000 0.212 166 G C 0.205 175.045 174.900 -0.099 0.000 0.994 166 G CA -0.005 45.060 45.100 -0.059 0.000 0.644 166 G HN 0.644 nan 8.290 nan 0.000 0.508 167 V N 2.245 122.075 119.914 -0.140 0.000 2.508 167 V HA 0.493 4.614 4.120 0.001 0.000 0.281 167 V C 1.583 177.474 176.094 -0.338 0.000 1.041 167 V CA 1.297 63.424 62.300 -0.288 0.000 1.016 167 V CB 1.190 32.758 31.823 -0.425 0.000 0.984 167 V HN 0.750 nan 8.190 nan 0.000 0.478 168 T N 1.745 116.102 114.554 -0.328 0.000 2.975 168 T HA 0.332 4.682 4.350 0.001 0.000 0.257 168 T C -0.164 174.388 174.700 -0.247 0.000 1.003 168 T CA -0.058 61.909 62.100 -0.221 0.000 0.932 168 T CB 0.286 69.088 68.868 -0.110 0.000 1.087 168 T HN 0.296 nan 8.240 nan 0.000 0.512 169 L N 1.243 122.226 121.223 -0.399 0.000 2.438 169 L HA 0.756 5.097 4.340 0.001 0.000 0.270 169 L C -1.988 174.654 176.870 -0.380 0.000 0.972 169 L CA -1.476 53.215 54.840 -0.248 0.000 0.831 169 L CB 1.452 43.449 42.059 -0.102 0.000 1.273 169 L HN 0.123 nan 8.230 nan 0.000 0.405 170 F N 2.440 122.406 119.950 0.027 0.000 2.507 170 F HA 0.855 5.382 4.527 0.001 0.000 0.327 170 F C 0.935 176.765 175.800 0.050 0.000 1.068 170 F CA -0.459 57.558 58.000 0.028 0.000 0.965 170 F CB 2.320 41.327 39.000 0.011 0.000 1.192 170 F HN 0.587 nan 8.300 nan 0.000 0.476 171 G N 0.689 109.646 108.800 0.262 0.000 2.542 171 G HA2 0.571 4.532 3.960 0.001 0.000 0.311 171 G HA3 0.571 4.532 3.960 0.001 0.000 0.311 171 G C -2.063 172.939 174.900 0.169 0.000 1.298 171 G CA -0.804 44.404 45.100 0.181 0.000 0.973 171 G HN 0.607 nan 8.290 nan 0.000 0.487 172 V N 1.017 121.010 119.914 0.131 0.000 2.667 172 V HA 1.003 5.124 4.120 0.001 0.000 0.308 172 V C 0.376 176.521 176.094 0.085 0.000 1.048 172 V CA 0.484 62.843 62.300 0.098 0.000 0.928 172 V CB 1.789 33.654 31.823 0.070 0.000 1.004 172 V HN 1.349 nan 8.190 nan 0.000 0.444 173 G N 4.349 113.193 108.800 0.073 0.000 2.608 173 G HA2 0.738 4.699 3.960 0.001 0.000 0.291 173 G HA3 0.738 4.699 3.960 0.001 0.000 0.291 173 G C -1.732 173.202 174.900 0.057 0.000 1.425 173 G CA -0.269 44.870 45.100 0.064 0.000 0.787 173 G HN 0.966 nan 8.290 nan 0.000 0.484 174 E N -1.471 118.762 120.200 0.055 0.000 2.460 174 E HA 0.830 5.181 4.350 0.001 0.000 0.277 174 E C -1.674 174.964 176.600 0.064 0.000 1.010 174 E CA -1.143 55.293 56.400 0.061 0.000 0.838 174 E CB 2.228 31.967 29.700 0.065 0.000 1.448 174 E HN 1.037 nan 8.360 nan 0.000 0.462 175 L N -0.410 120.859 121.223 0.076 0.000 2.710 175 L HA 0.768 5.109 4.340 0.001 0.000 0.262 175 L C -1.345 175.588 176.870 0.104 0.000 0.940 175 L CA 0.623 55.508 54.840 0.075 0.000 0.944 175 L CB 1.890 43.982 42.059 0.055 0.000 1.348 175 L HN 0.952 nan 8.230 nan 0.000 0.425 176 G N 5.583 114.459 108.800 0.126 0.000 1.885 176 G HA2 0.389 4.349 3.960 0.001 0.000 0.309 176 G HA3 0.389 4.349 3.960 0.001 0.000 0.309 176 G C -1.017 173.993 174.900 0.183 0.000 1.751 176 G CA -0.902 44.315 45.100 0.194 0.000 0.949 176 G HN 0.298 nan 8.290 nan 0.000 0.564 177 M N 1.702 121.402 119.600 0.167 0.000 2.261 177 M HA 0.341 4.821 4.480 0.001 0.000 0.350 177 M C 1.387 177.851 176.300 0.273 0.000 1.343 177 M CA 1.203 56.628 55.300 0.209 0.000 1.003 177 M CB -0.055 32.668 32.600 0.205 0.000 1.848 177 M HN 1.961 nan 8.290 nan 0.000 0.456 178 A N 3.294 126.219 122.820 0.175 0.000 3.250 178 A HA -0.231 4.089 4.320 0.001 0.000 0.256 178 A C 1.073 178.543 177.584 -0.190 0.000 1.231 178 A CA 1.097 53.166 52.037 0.054 0.000 1.193 178 A CB -2.416 16.703 19.000 0.199 0.000 1.149 178 A HN 0.914 nan 8.150 nan 0.000 0.930 179 N N 0.725 119.252 118.700 -0.288 0.000 2.512 179 N HA -0.060 4.681 4.740 0.001 0.000 0.183 179 N C 1.153 176.575 175.510 -0.147 0.000 1.073 179 N CA 2.038 54.817 53.050 -0.451 0.000 0.911 179 N CB -1.425 36.875 38.487 -0.312 0.000 0.964 179 N HN 1.051 nan 8.380 nan 0.000 0.447 180 T N -5.132 109.402 114.554 -0.033 0.000 3.118 180 T HA 0.037 4.388 4.350 0.001 0.000 0.260 180 T C 1.516 176.262 174.700 0.076 0.000 1.139 180 T CA 0.922 63.078 62.100 0.093 0.000 1.085 180 T CB -0.561 68.350 68.868 0.072 0.000 0.934 180 T HN 0.079 nan 8.240 nan 0.000 0.518 181 T N 2.797 117.340 114.554 -0.018 0.000 2.735 181 T HA 0.060 4.411 4.350 0.001 0.000 0.256 181 T C -0.460 174.235 174.700 -0.008 0.000 1.042 181 T CA 1.046 63.135 62.100 -0.017 0.000 1.147 181 T CB -0.921 67.918 68.868 -0.050 0.000 0.865 181 T HN 0.392 nan 8.240 nan 0.000 0.421 182 P HA 0.023 nan 4.420 nan 0.000 0.218 182 P C 1.301 178.597 177.300 -0.006 0.000 1.149 182 P CA 1.113 64.198 63.100 -0.026 0.000 0.817 182 P CB -0.121 31.565 31.700 -0.022 0.000 0.785 183 A N 0.853 123.677 122.820 0.007 0.000 1.902 183 A HA -0.056 4.264 4.320 0.001 0.000 0.217 183 A C 2.528 180.149 177.584 0.062 0.000 1.181 183 A CA 2.168 54.196 52.037 -0.015 0.000 0.623 183 A CB -1.534 17.450 19.000 -0.026 0.000 0.818 183 A HN 0.230 nan 8.150 nan 0.000 0.443 184 A N -0.137 122.818 122.820 0.224 0.000 1.902 184 A HA 0.163 4.483 4.320 0.001 0.000 0.217 184 A C 2.510 180.153 177.584 0.099 0.000 1.181 184 A CA 2.096 54.287 52.037 0.257 0.000 0.623 184 A CB -1.027 18.076 19.000 0.172 0.000 0.818 184 A HN 1.047 nan 8.150 nan 0.000 0.443 185 A N -0.526 122.314 122.820 0.033 0.000 1.883 185 A HA -0.161 4.159 4.320 0.001 0.000 0.217 185 A C 2.286 179.828 177.584 -0.070 0.000 1.186 185 A CA 1.927 53.950 52.037 -0.024 0.000 0.624 185 A CB -0.566 18.411 19.000 -0.039 0.000 0.822 185 A HN 0.527 nan 8.150 nan 0.000 0.444 186 M N -0.804 118.757 119.600 -0.065 0.000 2.086 186 M HA -0.149 4.331 4.480 0.001 0.000 0.261 186 M C 2.133 178.414 176.300 -0.033 0.000 1.067 186 M CA 1.535 56.765 55.300 -0.115 0.000 1.116 186 M CB -0.432 32.181 32.600 0.022 0.000 1.348 186 M HN 0.268 nan 8.290 nan 0.000 0.407 187 V N -0.654 119.284 119.914 0.040 0.000 2.343 187 V HA -0.267 3.854 4.120 0.001 0.000 0.247 187 V C 2.461 178.571 176.094 0.026 0.000 1.051 187 V CA 2.123 64.467 62.300 0.074 0.000 1.036 187 V CB -0.729 31.148 31.823 0.091 0.000 0.654 187 V HN 0.545 nan 8.190 nan 0.000 0.451 188 S N -0.336 115.365 115.700 0.002 0.000 2.356 188 S HA -0.169 4.302 4.470 0.001 0.000 0.223 188 S C 1.988 176.542 174.600 -0.077 0.000 1.032 188 S CA 1.983 60.166 58.200 -0.027 0.000 1.005 188 S CB -0.194 62.994 63.200 -0.021 0.000 0.867 188 S HN 0.331 nan 8.310 nan 0.000 0.449 189 V N 1.048 120.873 119.914 -0.148 0.000 2.295 189 V HA -0.083 4.037 4.120 0.001 0.000 0.246 189 V C 2.196 178.172 176.094 -0.198 0.000 1.049 189 V CA 1.889 64.052 62.300 -0.228 0.000 1.024 189 V CB -0.942 30.647 31.823 -0.391 0.000 0.648 189 V HN 0.475 nan 8.190 nan 0.000 0.447 190 F N 1.259 121.161 119.950 -0.081 0.000 2.186 190 F HA -0.128 4.400 4.527 0.001 0.000 0.299 190 F C 2.722 178.418 175.800 -0.172 0.000 1.090 190 F CA 1.753 59.695 58.000 -0.097 0.000 1.307 190 F CB -1.268 37.678 39.000 -0.090 0.000 1.019 190 F HN 0.330 nan 8.300 nan 0.000 0.489 191 T N -3.728 110.763 114.554 -0.105 0.000 3.054 191 T HA 0.327 4.677 4.350 0.001 0.000 0.259 191 T C 1.755 176.319 174.700 -0.226 0.000 1.092 191 T CA 0.621 62.416 62.100 -0.509 0.000 1.121 191 T CB -0.188 68.237 68.868 -0.738 0.000 0.912 191 T HN 0.441 nan 8.240 nan 0.000 0.489 192 G N 1.013 109.757 108.800 -0.094 0.000 2.160 192 G HA2 -0.212 3.749 3.960 0.001 0.000 0.244 192 G HA3 -0.212 3.749 3.960 0.001 0.000 0.244 192 G C 0.029 174.918 174.900 -0.018 0.000 1.022 192 G CA 0.109 45.189 45.100 -0.034 0.000 0.741 192 G HN 0.761 nan 8.290 nan 0.000 0.508 193 S N -0.498 115.184 115.700 -0.030 0.000 2.617 193 S HA 0.525 4.996 4.470 0.001 0.000 0.283 193 S C 0.056 174.657 174.600 0.001 0.000 1.189 193 S CA -0.352 57.849 58.200 0.001 0.000 1.036 193 S CB 1.801 65.009 63.200 0.013 0.000 1.014 193 S HN 0.489 nan 8.310 nan 0.000 0.522 194 D N 0.795 121.199 120.400 0.008 0.000 2.399 194 D HA 0.377 5.018 4.640 0.001 0.000 0.241 194 D C 1.101 177.404 176.300 0.005 0.000 1.133 194 D CA 0.143 54.145 54.000 0.003 0.000 0.890 194 D CB 0.759 41.562 40.800 0.004 0.000 1.201 194 D HN 0.464 nan 8.370 nan 0.000 0.432 195 A N 3.540 126.359 122.820 -0.001 0.000 1.948 195 A HA -0.214 4.106 4.320 0.001 0.000 0.220 195 A C 2.219 179.804 177.584 0.002 0.000 1.177 195 A CA 2.647 54.685 52.037 0.002 0.000 0.636 195 A CB -1.332 17.664 19.000 -0.007 0.000 0.815 195 A HN 0.689 nan 8.150 nan 0.000 0.449 196 K N -1.239 119.159 120.400 -0.003 0.000 2.209 196 K HA -0.019 4.302 4.320 0.001 0.000 0.204 196 K C 1.958 178.556 176.600 -0.003 0.000 1.048 196 K CA 2.202 58.485 56.287 -0.007 0.000 0.940 196 K CB -1.557 30.939 32.500 -0.007 0.000 0.729 196 K HN 0.879 nan 8.250 nan 0.000 0.451 197 E N 0.226 120.430 120.200 0.008 0.000 2.358 197 E HA 0.143 4.494 4.350 0.001 0.000 0.195 197 E C 1.901 178.514 176.600 0.022 0.000 1.010 197 E CA 1.370 57.780 56.400 0.016 0.000 0.856 197 E CB -0.363 29.354 29.700 0.028 0.000 0.795 197 E HN 0.972 nan 8.360 nan 0.000 0.504 198 V N -3.571 116.358 119.914 0.025 0.000 3.432 198 V HA 0.417 4.538 4.120 0.001 0.000 0.298 198 V C 0.790 176.874 176.094 -0.017 0.000 1.464 198 V CA -0.244 62.082 62.300 0.044 0.000 1.046 198 V CB 0.493 32.397 31.823 0.135 0.000 0.887 198 V HN 0.135 nan 8.190 nan 0.000 0.441 199 V N 2.550 122.444 119.914 -0.033 0.000 2.461 199 V HA 0.774 4.895 4.120 0.001 0.000 0.275 199 V C 1.092 177.117 176.094 -0.116 0.000 1.047 199 V CA 0.822 63.085 62.300 -0.063 0.000 0.955 199 V CB 0.542 32.343 31.823 -0.036 0.000 0.988 199 V HN 0.542 nan 8.190 nan 0.000 0.471 200 G N 2.632 111.325 108.800 -0.180 0.000 2.938 200 G HA2 0.591 4.552 3.960 0.001 0.000 0.258 200 G HA3 0.591 4.552 3.960 0.001 0.000 0.258 200 G C 0.679 175.509 174.900 -0.117 0.000 1.356 200 G CA 0.060 45.055 45.100 -0.176 0.000 1.052 200 G HN 0.761 nan 8.290 nan 0.000 0.550 201 I N -0.665 119.846 120.570 -0.098 0.000 3.578 201 I HA 0.464 4.635 4.170 0.001 0.000 0.295 201 I C 2.057 178.141 176.117 -0.054 0.000 1.280 201 I CA 1.214 62.476 61.300 -0.064 0.000 1.347 201 I CB -1.486 36.487 38.000 -0.045 0.000 1.051 201 I HN 1.789 nan 8.210 nan 0.000 0.460 202 G N 0.646 109.405 108.800 -0.068 0.000 2.634 202 G HA2 0.025 3.986 3.960 0.001 0.000 0.309 202 G HA3 0.025 3.986 3.960 0.001 0.000 0.309 202 G C 0.911 175.805 174.900 -0.010 0.000 1.265 202 G CA 0.755 45.834 45.100 -0.035 0.000 0.998 202 G HN 2.261 nan 8.290 nan 0.000 0.551 203 A N 0.603 123.428 122.820 0.008 0.000 3.004 203 A HA 0.538 4.859 4.320 0.001 0.000 0.286 203 A C 0.971 178.564 177.584 0.014 0.000 1.632 203 A CA 0.862 52.911 52.037 0.021 0.000 1.339 203 A CB -0.906 18.119 19.000 0.042 0.000 1.136 203 A HN 1.516 nan 8.150 nan 0.000 0.577 204 N N -0.500 118.202 118.700 0.004 0.000 2.738 204 N HA -0.159 4.581 4.740 0.001 0.000 0.249 204 N C -0.456 175.049 175.510 -0.008 0.000 1.047 204 N CA 0.723 53.773 53.050 0.000 0.000 0.707 204 N CB -1.220 37.273 38.487 0.009 0.000 0.937 204 N HN 0.637 nan 8.380 nan 0.000 0.545 205 L N 1.045 122.257 121.223 -0.020 0.000 2.360 205 L HA 0.362 4.703 4.340 0.001 0.000 0.276 205 L C -1.677 175.175 176.870 -0.030 0.000 1.121 205 L CA -0.969 53.852 54.840 -0.032 0.000 0.845 205 L CB 0.333 42.365 42.059 -0.046 0.000 1.143 205 L HN -0.022 nan 8.230 nan 0.000 0.452 206 P HA 0.129 nan 4.420 nan 0.000 0.266 206 P C -2.130 175.152 177.300 -0.030 0.000 1.195 206 P CA -0.416 62.669 63.100 -0.026 0.000 0.768 206 P CB 0.130 31.815 31.700 -0.026 0.000 0.838 207 P HA -0.225 nan 4.420 nan 0.000 0.217 207 P C 1.621 178.904 177.300 -0.027 0.000 1.148 207 P CA 1.985 65.069 63.100 -0.025 0.000 0.828 207 P CB -0.398 31.290 31.700 -0.020 0.000 0.783 208 S N -1.369 114.315 115.700 -0.026 0.000 2.447 208 S HA 0.000 4.471 4.470 0.001 0.000 0.233 208 S C 2.079 176.658 174.600 -0.034 0.000 1.006 208 S CA 1.532 59.716 58.200 -0.027 0.000 0.957 208 S CB -0.795 62.391 63.200 -0.025 0.000 0.773 208 S HN 0.473 nan 8.310 nan 0.000 0.507 209 R N 0.894 121.370 120.500 -0.041 0.000 2.334 209 R HA 0.499 4.840 4.340 0.001 0.000 0.216 209 R C 1.748 178.017 176.300 -0.053 0.000 0.905 209 R CA 0.519 56.588 56.100 -0.051 0.000 1.064 209 R CB -1.112 29.150 30.300 -0.064 0.000 1.046 209 R HN 0.526 nan 8.270 nan 0.000 0.508 210 I N 1.628 122.171 120.570 -0.045 0.000 2.179 210 I HA -0.231 3.939 4.170 0.001 0.000 0.242 210 I C 1.315 177.407 176.117 -0.041 0.000 1.088 210 I CA 1.498 62.771 61.300 -0.044 0.000 1.357 210 I CB -0.830 37.147 38.000 -0.039 0.000 1.051 210 I HN 0.319 nan 8.210 nan 0.000 0.409 211 D N 0.905 121.284 120.400 -0.036 0.000 2.133 211 D HA -0.260 4.381 4.640 0.001 0.000 0.192 211 D C 1.886 178.164 176.300 -0.036 0.000 1.001 211 D CA 1.799 55.779 54.000 -0.032 0.000 0.844 211 D CB -0.465 40.319 40.800 -0.028 0.000 0.944 211 D HN 0.358 nan 8.370 nan 0.000 0.447 212 N N 1.055 119.729 118.700 -0.043 0.000 2.104 212 N HA -0.183 4.557 4.740 0.001 0.000 0.190 212 N C 1.605 177.084 175.510 -0.051 0.000 1.024 212 N CA 1.386 54.407 53.050 -0.048 0.000 0.853 212 N CB -0.035 38.417 38.487 -0.059 0.000 1.008 212 N HN 0.063 nan 8.380 nan 0.000 0.424 213 K N -0.283 120.083 120.400 -0.055 0.000 2.063 213 K HA -0.087 4.233 4.320 0.001 0.000 0.208 213 K C 1.708 178.283 176.600 -0.041 0.000 1.048 213 K CA 1.292 57.546 56.287 -0.055 0.000 0.928 213 K CB -0.130 32.335 32.500 -0.058 0.000 0.713 213 K HN 0.043 nan 8.250 nan 0.000 0.442 214 V N 1.490 121.383 119.914 -0.036 0.000 2.343 214 V HA -0.264 3.857 4.120 0.001 0.000 0.247 214 V C 2.473 178.551 176.094 -0.026 0.000 1.051 214 V CA 2.526 64.809 62.300 -0.027 0.000 1.036 214 V CB -1.062 30.746 31.823 -0.025 0.000 0.654 214 V HN 0.670 nan 8.190 nan 0.000 0.451 215 D N -0.525 119.857 120.400 -0.029 0.000 2.117 215 D HA -0.167 4.474 4.640 0.001 0.000 0.197 215 D C 2.135 178.418 176.300 -0.028 0.000 0.987 215 D CA 1.767 55.751 54.000 -0.027 0.000 0.829 215 D CB -0.483 40.301 40.800 -0.027 0.000 0.961 215 D HN 0.274 nan 8.370 nan 0.000 0.460 216 V N 0.551 120.445 119.914 -0.033 0.000 2.295 216 V HA -0.207 3.914 4.120 0.001 0.000 0.246 216 V C 2.974 179.051 176.094 -0.029 0.000 1.049 216 V CA 1.570 63.850 62.300 -0.033 0.000 1.024 216 V CB -0.312 31.487 31.823 -0.041 0.000 0.648 216 V HN 0.510 nan 8.190 nan 0.000 0.447 217 V N -0.130 119.768 119.914 -0.027 0.000 2.287 217 V HA -0.298 3.822 4.120 0.001 0.000 0.248 217 V C 2.612 178.690 176.094 -0.026 0.000 1.053 217 V CA 2.258 64.544 62.300 -0.024 0.000 1.027 217 V CB -0.784 31.029 31.823 -0.016 0.000 0.646 217 V HN 0.476 nan 8.190 nan 0.000 0.447 218 R N -0.492 119.993 120.500 -0.025 0.000 2.081 218 R HA -0.139 4.202 4.340 0.001 0.000 0.235 218 R C 2.552 178.836 176.300 -0.026 0.000 1.131 218 R CA 1.566 57.651 56.100 -0.025 0.000 0.960 218 R CB -0.351 29.936 30.300 -0.021 0.000 0.856 218 R HN 0.436 nan 8.270 nan 0.000 0.436 219 R N 0.181 120.666 120.500 -0.025 0.000 2.081 219 R HA -0.101 4.240 4.340 0.001 0.000 0.235 219 R C 2.338 178.623 176.300 -0.025 0.000 1.131 219 R CA 1.480 57.566 56.100 -0.023 0.000 0.960 219 R CB -0.354 29.933 30.300 -0.022 0.000 0.856 219 R HN 0.228 nan 8.270 nan 0.000 0.436 220 A N 0.941 123.744 122.820 -0.028 0.000 1.908 220 A HA -0.165 4.156 4.320 0.001 0.000 0.218 220 A C 2.113 179.674 177.584 -0.038 0.000 1.181 220 A CA 1.342 53.361 52.037 -0.031 0.000 0.627 220 A CB -0.489 18.492 19.000 -0.031 0.000 0.818 220 A HN 0.209 nan 8.150 nan 0.000 0.445 221 I N -0.507 120.038 120.570 -0.042 0.000 2.163 221 I HA -0.229 3.941 4.170 0.001 0.000 0.240 221 I C 3.020 179.112 176.117 -0.042 0.000 1.081 221 I CA 1.002 62.271 61.300 -0.051 0.000 1.353 221 I CB -0.495 37.472 38.000 -0.055 0.000 1.054 221 I HN 0.349 nan 8.210 nan 0.000 0.407 222 A N 1.176 123.976 122.820 -0.033 0.000 1.908 222 A HA -0.192 4.129 4.320 0.001 0.000 0.218 222 A C 2.296 179.865 177.584 -0.025 0.000 1.181 222 A CA 1.690 53.711 52.037 -0.027 0.000 0.627 222 A CB -0.859 18.128 19.000 -0.022 0.000 0.818 222 A HN 0.409 nan 8.150 nan 0.000 0.445 223 I N -0.447 120.108 120.570 -0.024 0.000 2.353 223 I HA -0.167 4.003 4.170 0.001 0.000 0.248 223 I C 1.877 177.981 176.117 -0.022 0.000 1.119 223 I CA 0.956 62.244 61.300 -0.021 0.000 1.417 223 I CB -0.321 37.668 38.000 -0.018 0.000 1.078 223 I HN 0.346 nan 8.210 nan 0.000 0.421 224 N N 0.195 118.878 118.700 -0.028 0.000 2.395 224 N HA -0.055 4.686 4.740 0.001 0.000 0.175 224 N C 0.005 175.495 175.510 -0.034 0.000 1.029 224 N CA 0.321 53.353 53.050 -0.031 0.000 0.897 224 N CB 0.192 38.656 38.487 -0.037 0.000 0.991 224 N HN 0.185 nan 8.380 nan 0.000 0.441 225 Q N 0.286 120.063 119.800 -0.038 0.000 2.443 225 Q HA -0.127 4.214 4.340 0.001 0.000 0.337 225 Q C -2.384 173.587 176.000 -0.048 0.000 1.401 225 Q CA 0.453 56.232 55.803 -0.040 0.000 0.943 225 Q CB -1.663 27.058 28.738 -0.028 0.000 1.177 225 Q HN 0.435 nan 8.270 nan 0.000 0.394 226 P HA 0.049 nan 4.420 nan 0.000 0.271 226 P C 0.050 177.299 177.300 -0.085 0.000 1.216 226 P CA -0.188 62.861 63.100 -0.085 0.000 0.776 226 P CB 0.636 32.258 31.700 -0.131 0.000 0.881 227 N N 4.409 123.073 118.700 -0.060 0.000 2.406 227 N HA 0.100 4.840 4.740 0.001 0.000 0.251 227 N C -1.301 174.183 175.510 -0.044 0.000 1.069 227 N CA -2.518 50.509 53.050 -0.038 0.000 0.947 227 N CB 0.318 38.800 38.487 -0.010 0.000 1.111 227 N HN 0.233 nan 8.380 nan 0.000 0.497 228 P HA -0.150 nan 4.420 nan 0.000 0.225 228 P C 0.648 178.023 177.300 0.126 0.000 1.148 228 P CA 1.147 64.233 63.100 -0.022 0.000 0.779 228 P CB 0.186 31.876 31.700 -0.017 0.000 0.780 229 R N -0.156 120.394 120.500 0.084 0.000 2.334 229 R HA 0.104 4.444 4.340 0.001 0.000 0.220 229 R C 0.508 176.865 176.300 0.095 0.000 0.917 229 R CA 0.451 56.607 56.100 0.094 0.000 1.073 229 R CB -0.961 29.372 30.300 0.056 0.000 1.056 229 R HN 0.094 nan 8.270 nan 0.000 0.506 230 D N -1.002 119.463 120.400 0.108 0.000 2.375 230 D HA 0.274 4.915 4.640 0.001 0.000 0.259 230 D C 1.278 177.668 176.300 0.149 0.000 1.235 230 D CA 0.043 54.100 54.000 0.095 0.000 0.924 230 D CB 0.877 41.708 40.800 0.051 0.000 1.143 230 D HN 0.072 nan 8.370 nan 0.000 0.529 231 G N 2.734 111.659 108.800 0.208 0.000 2.513 231 G HA2 -0.260 3.700 3.960 0.001 0.000 0.219 231 G HA3 -0.260 3.700 3.960 0.001 0.000 0.219 231 G C 1.620 176.638 174.900 0.196 0.000 1.160 231 G CA 0.643 45.924 45.100 0.301 0.000 0.767 231 G HN 0.594 nan 8.290 nan 0.000 0.571 232 I N 0.685 121.320 120.570 0.108 0.000 2.286 232 I HA -0.138 4.032 4.170 0.001 0.000 0.248 232 I C 2.392 178.545 176.117 0.059 0.000 1.115 232 I CA 1.514 62.859 61.300 0.074 0.000 1.392 232 I CB -0.237 37.793 38.000 0.049 0.000 1.065 232 I HN 0.163 nan 8.210 nan 0.000 0.418 233 D N 0.534 120.964 120.400 0.049 0.000 2.144 233 D HA -0.137 4.503 4.640 0.001 0.000 0.200 233 D C 2.138 178.435 176.300 -0.006 0.000 0.978 233 D CA 1.019 55.031 54.000 0.019 0.000 0.833 233 D CB 0.214 41.020 40.800 0.009 0.000 0.961 233 D HN 0.062 nan 8.370 nan 0.000 0.470 234 V N 0.352 120.258 119.914 -0.013 0.000 2.307 234 V HA -0.189 3.932 4.120 0.001 0.000 0.245 234 V C 2.646 178.717 176.094 -0.037 0.000 1.045 234 V CA 1.196 63.435 62.300 -0.102 0.000 1.024 234 V CB -0.544 31.097 31.823 -0.304 0.000 0.651 234 V HN 0.296 nan 8.190 nan 0.000 0.449 235 L N 0.908 122.160 121.223 0.047 0.000 2.012 235 L HA -0.208 4.133 4.340 0.001 0.000 0.210 235 L C 2.767 179.656 176.870 0.031 0.000 1.073 235 L CA 2.128 57.003 54.840 0.059 0.000 0.748 235 L CB -0.676 41.437 42.059 0.090 0.000 0.891 235 L HN 0.580 nan 8.230 nan 0.000 0.431 236 S N -0.924 114.794 115.700 0.030 0.000 2.402 236 S HA -0.152 4.318 4.470 0.001 0.000 0.229 236 S C 1.881 176.480 174.600 -0.003 0.000 1.021 236 S CA 0.750 58.965 58.200 0.025 0.000 0.974 236 S CB -0.115 63.105 63.200 0.033 0.000 0.800 236 S HN 0.379 nan 8.310 nan 0.000 0.484 237 K N 0.742 121.132 120.400 -0.017 0.000 2.020 237 K HA 0.124 4.445 4.320 0.001 0.000 0.206 237 K C 1.764 178.339 176.600 -0.041 0.000 1.038 237 K CA 1.412 57.681 56.287 -0.031 0.000 0.947 237 K CB -0.180 32.296 32.500 -0.039 0.000 0.744 237 K HN 0.430 nan 8.250 nan 0.000 0.442 238 V N -1.890 117.994 119.914 -0.051 0.000 3.214 238 V HA 0.352 4.472 4.120 0.001 0.000 0.330 238 V C 0.538 176.612 176.094 -0.033 0.000 1.403 238 V CA -0.282 61.988 62.300 -0.049 0.000 1.143 238 V CB 0.095 31.876 31.823 -0.071 0.000 1.098 238 V HN 0.239 nan 8.190 nan 0.000 0.463 239 G N 0.201 108.989 108.800 -0.021 0.000 2.773 239 G HA2 0.762 4.723 3.960 0.001 0.000 0.186 239 G HA3 0.762 4.723 3.960 0.001 0.000 0.186 239 G C 0.027 174.936 174.900 0.015 0.000 1.411 239 G CA -0.305 44.801 45.100 0.009 0.000 1.054 239 G HN 1.097 nan 8.290 nan 0.000 0.579 240 G N -2.636 106.180 108.800 0.026 0.000 2.623 240 G HA2 0.439 4.399 3.960 0.001 0.000 0.290 240 G HA3 0.439 4.399 3.960 0.001 0.000 0.290 240 G C 0.096 174.989 174.900 -0.012 0.000 1.437 240 G CA -0.641 44.429 45.100 -0.050 0.000 0.798 240 G HN 0.311 nan 8.290 nan 0.000 0.488 241 F N 0.284 120.200 119.950 -0.057 0.000 2.134 241 F HA -0.111 4.417 4.527 0.001 0.000 0.299 241 F C 2.735 178.520 175.800 -0.024 0.000 1.097 241 F CA 1.450 59.417 58.000 -0.055 0.000 1.264 241 F CB 0.195 39.136 39.000 -0.099 0.000 1.001 241 F HN 0.539 nan 8.300 nan 0.000 0.479 242 D N 0.812 121.317 120.400 0.176 0.000 2.117 242 D HA -0.180 4.460 4.640 0.001 0.000 0.198 242 D C 2.008 178.373 176.300 0.110 0.000 0.982 242 D CA 1.230 55.309 54.000 0.133 0.000 0.828 242 D CB -1.070 39.824 40.800 0.156 0.000 0.967 242 D HN 0.289 nan 8.370 nan 0.000 0.464 243 L N 0.244 121.539 121.223 0.121 0.000 2.093 243 L HA -0.110 4.230 4.340 0.001 0.000 0.208 243 L C 2.691 179.603 176.870 0.070 0.000 1.085 243 L CA 0.601 55.489 54.840 0.080 0.000 0.755 243 L CB -0.273 41.831 42.059 0.076 0.000 0.904 243 L HN -0.025 nan 8.230 nan 0.000 0.435 244 V N 0.196 120.165 119.914 0.092 0.000 2.295 244 V HA -0.218 3.902 4.120 0.001 0.000 0.246 244 V C 2.645 178.770 176.094 0.052 0.000 1.049 244 V CA 2.051 64.400 62.300 0.081 0.000 1.024 244 V CB -1.262 30.633 31.823 0.120 0.000 0.648 244 V HN 0.568 nan 8.190 nan 0.000 0.447 245 G N -0.607 108.226 108.800 0.055 0.000 2.446 245 G HA2 -0.299 3.662 3.960 0.001 0.000 0.217 245 G HA3 -0.299 3.662 3.960 0.001 0.000 0.217 245 G C 1.619 176.525 174.900 0.010 0.000 1.168 245 G CA 1.257 46.369 45.100 0.021 0.000 0.771 245 G HN 0.435 nan 8.290 nan 0.000 0.551 246 M N 0.392 120.005 119.600 0.021 0.000 2.159 246 M HA -0.073 4.407 4.480 0.001 0.000 0.263 246 M C 2.747 179.046 176.300 -0.003 0.000 1.063 246 M CA 1.680 56.987 55.300 0.012 0.000 1.110 246 M CB -0.593 32.017 32.600 0.017 0.000 1.374 246 M HN 0.142 nan 8.290 nan 0.000 0.411 247 T N 0.190 114.746 114.554 0.003 0.000 2.788 247 T HA -0.083 4.267 4.350 0.001 0.000 0.268 247 T C 1.805 176.492 174.700 -0.022 0.000 1.044 247 T CA 1.529 63.625 62.100 -0.007 0.000 1.139 247 T CB -0.634 68.239 68.868 0.008 0.000 0.867 247 T HN 0.647 nan 8.240 nan 0.000 0.454 248 G N 0.791 109.579 108.800 -0.020 0.000 2.422 248 G HA2 -0.121 3.840 3.960 0.001 0.000 0.218 248 G HA3 -0.121 3.840 3.960 0.001 0.000 0.218 248 G C 1.664 176.522 174.900 -0.071 0.000 1.140 248 G CA 0.533 45.610 45.100 -0.037 0.000 0.775 248 G HN 0.430 nan 8.290 nan 0.000 0.545 249 V N 1.014 120.884 119.914 -0.074 0.000 2.358 249 V HA -0.174 3.947 4.120 0.001 0.000 0.246 249 V C 2.874 178.868 176.094 -0.165 0.000 1.047 249 V CA 1.923 64.140 62.300 -0.138 0.000 1.035 249 V CB -0.357 31.406 31.823 -0.099 0.000 0.658 249 V HN 0.375 nan 8.190 nan 0.000 0.452 250 M N -0.844 118.701 119.600 -0.091 0.000 2.159 250 M HA -0.152 4.329 4.480 0.001 0.000 0.263 250 M C 2.121 178.368 176.300 -0.088 0.000 1.063 250 M CA 1.893 57.152 55.300 -0.068 0.000 1.110 250 M CB -0.394 32.191 32.600 -0.026 0.000 1.374 250 M HN 0.266 nan 8.290 nan 0.000 0.411 251 L N -0.863 120.309 121.223 -0.086 0.000 2.109 251 L HA -0.046 4.294 4.340 0.001 0.000 0.207 251 L C 2.691 179.481 176.870 -0.132 0.000 1.086 251 L CA 1.100 55.887 54.840 -0.088 0.000 0.760 251 L CB -1.137 40.886 42.059 -0.061 0.000 0.910 251 L HN 0.383 nan 8.230 nan 0.000 0.437 252 G N -0.224 108.482 108.800 -0.156 0.000 2.421 252 G HA2 -0.246 3.714 3.960 0.001 0.000 0.216 252 G HA3 -0.246 3.714 3.960 0.001 0.000 0.216 252 G C 1.772 176.517 174.900 -0.257 0.000 1.171 252 G CA 0.803 45.787 45.100 -0.193 0.000 0.775 252 G HN 0.443 nan 8.290 nan 0.000 0.543 253 A N 1.075 123.701 122.820 -0.324 0.000 1.933 253 A HA 0.301 4.622 4.320 0.001 0.000 0.218 253 A C 2.800 180.187 177.584 -0.329 0.000 1.175 253 A CA 2.175 54.027 52.037 -0.309 0.000 0.628 253 A CB -0.727 18.116 19.000 -0.263 0.000 0.814 253 A HN 0.754 nan 8.150 nan 0.000 0.444 254 A N 0.056 122.656 122.820 -0.365 0.000 1.877 254 A HA -0.161 4.160 4.320 0.001 0.000 0.216 254 A C 2.173 179.414 177.584 -0.571 0.000 1.186 254 A CA 2.150 53.783 52.037 -0.673 0.000 0.620 254 A CB -0.480 18.354 19.000 -0.275 0.000 0.822 254 A HN 0.465 nan 8.150 nan 0.000 0.443 255 R N -0.296 120.028 120.500 -0.292 0.000 2.105 255 R HA -0.129 4.212 4.340 0.001 0.000 0.239 255 R C 1.779 177.968 176.300 -0.185 0.000 1.135 255 R CA 2.097 58.083 56.100 -0.191 0.000 0.967 255 R CB -1.531 28.693 30.300 -0.126 0.000 0.861 255 R HN 0.469 nan 8.270 nan 0.000 0.442 256 c N 0.008 118.487 118.600 -0.201 0.000 2.576 256 c HA 0.321 4.892 4.570 0.001 0.000 0.267 256 c C 1.208 175.218 174.090 -0.135 0.000 1.364 256 c CA 0.688 56.941 56.329 -0.126 0.000 1.723 256 c CB -1.480 40.986 42.510 -0.073 0.000 1.778 256 c HN 0.786 nan 8.230 nan 0.000 0.572 257 G N 1.064 109.677 108.800 -0.312 0.000 2.273 257 G HA2 -0.240 3.721 3.960 0.001 0.000 0.280 257 G HA3 -0.240 3.721 3.960 0.001 0.000 0.280 257 G C -0.228 174.643 174.900 -0.050 0.000 1.047 257 G CA 0.349 45.286 45.100 -0.273 0.000 0.869 257 G HN 0.545 nan 8.290 nan 0.000 0.502 258 L N 0.310 121.476 121.223 -0.095 0.000 2.341 258 L HA 0.624 4.965 4.340 0.001 0.000 0.267 258 L C -1.877 175.136 176.870 0.239 0.000 1.009 258 L CA -2.706 52.219 54.840 0.141 0.000 0.819 258 L CB 2.556 44.752 42.059 0.228 0.000 1.323 258 L HN -0.073 nan 8.230 nan 0.000 0.425 259 P HA 0.169 nan 4.420 nan 0.000 0.275 259 P C -1.215 176.243 177.300 0.262 0.000 1.227 259 P CA -0.200 63.052 63.100 0.253 0.000 0.781 259 P CB 1.627 33.429 31.700 0.170 0.000 0.906 260 V N 4.111 124.160 119.914 0.224 0.000 2.531 260 V HA 0.311 4.431 4.120 0.001 0.000 0.301 260 V C 0.359 176.555 176.094 0.170 0.000 1.034 260 V CA -0.762 61.663 62.300 0.208 0.000 0.865 260 V CB 1.806 33.715 31.823 0.143 0.000 0.995 260 V HN 0.419 nan 8.190 nan 0.000 0.424 261 L N 4.979 126.305 121.223 0.172 0.000 2.276 261 L HA 0.421 4.761 4.340 0.001 0.000 0.286 261 L C -0.266 176.694 176.870 0.151 0.000 1.061 261 L CA -0.409 54.529 54.840 0.163 0.000 0.807 261 L CB 1.294 43.451 42.059 0.163 0.000 1.177 261 L HN 0.445 nan 8.230 nan 0.000 0.429 262 L N 2.964 124.275 121.223 0.147 0.000 2.479 262 L HA 0.212 4.552 4.340 0.001 0.000 0.248 262 L C 0.435 177.406 176.870 0.167 0.000 1.205 262 L CA 0.691 55.616 54.840 0.141 0.000 0.817 262 L CB 0.607 42.762 42.059 0.160 0.000 1.162 262 L HN 0.624 nan 8.230 nan 0.000 0.486 263 D N -1.391 119.086 120.400 0.128 0.000 3.361 263 D HA 0.361 5.002 4.640 0.001 0.000 0.202 263 D C 0.317 176.651 176.300 0.056 0.000 1.208 263 D CA 0.482 54.590 54.000 0.181 0.000 1.397 263 D CB 0.130 41.007 40.800 0.128 0.000 0.948 263 D HN 0.490 nan 8.370 nan 0.000 0.167 264 G N -0.991 107.745 108.800 -0.106 0.000 2.782 264 G HA2 0.208 4.169 3.960 0.001 0.000 0.201 264 G HA3 0.208 4.169 3.960 0.001 0.000 0.201 264 G C 0.523 174.699 174.900 -1.207 0.000 1.374 264 G CA -0.245 44.540 45.100 -0.525 0.000 1.039 264 G HN 0.358 nan 8.290 nan 0.000 0.576 265 F N -0.165 119.212 119.950 -0.955 0.000 2.091 265 F HA -0.151 4.376 4.527 0.001 0.000 0.299 265 F C 2.487 178.044 175.800 -0.406 0.000 1.103 265 F CA 1.322 58.896 58.000 -0.711 0.000 1.228 265 F CB 0.134 38.989 39.000 -0.240 0.000 0.984 265 F HN 0.007 nan 8.300 nan 0.000 0.477 266 L N 0.206 121.262 121.223 -0.279 0.000 2.083 266 L HA -0.211 4.130 4.340 0.001 0.000 0.209 266 L C 2.793 179.523 176.870 -0.233 0.000 1.083 266 L CA 2.108 56.813 54.840 -0.226 0.000 0.752 266 L CB -2.115 39.907 42.059 -0.062 0.000 0.899 266 L HN 0.395 nan 8.230 nan 0.000 0.433 267 S N -1.238 114.314 115.700 -0.246 0.000 2.402 267 S HA -0.186 4.284 4.470 0.001 0.000 0.229 267 S C 2.098 176.660 174.600 -0.063 0.000 1.021 267 S CA 0.641 58.764 58.200 -0.128 0.000 0.974 267 S CB -0.775 62.379 63.200 -0.077 0.000 0.800 267 S HN 0.488 nan 8.310 nan 0.000 0.484 268 Y N 2.791 122.975 120.300 -0.195 0.000 2.181 268 Y HA -0.165 4.386 4.550 0.001 0.000 0.288 268 Y C 3.364 179.118 175.900 -0.243 0.000 1.146 268 Y CA 0.812 58.776 58.100 -0.227 0.000 1.164 268 Y CB -0.511 37.782 38.460 -0.279 0.000 0.982 268 Y HN 0.544 nan 8.280 nan 0.000 0.515 269 S N 0.437 116.030 115.700 -0.180 0.000 2.383 269 S HA -0.178 4.292 4.470 0.001 0.000 0.227 269 S C 2.119 176.691 174.600 -0.047 0.000 1.026 269 S CA 0.725 58.846 58.200 -0.131 0.000 0.981 269 S CB -0.656 62.419 63.200 -0.209 0.000 0.818 269 S HN 0.374 nan 8.310 nan 0.000 0.472 270 A N 1.852 124.640 122.820 -0.054 0.000 1.969 270 A HA 0.399 4.720 4.320 0.001 0.000 0.218 270 A C 2.475 180.028 177.584 -0.052 0.000 1.169 270 A CA 1.493 53.515 52.037 -0.024 0.000 0.635 270 A CB -1.295 17.696 19.000 -0.015 0.000 0.810 270 A HN 0.847 nan 8.150 nan 0.000 0.445 271 A N -0.334 122.454 122.820 -0.053 0.000 1.929 271 A HA 0.055 4.376 4.320 0.001 0.000 0.216 271 A C 2.124 179.618 177.584 -0.151 0.000 1.176 271 A CA 1.241 53.239 52.037 -0.065 0.000 0.628 271 A CB -0.490 18.497 19.000 -0.022 0.000 0.816 271 A HN 0.454 nan 8.150 nan 0.000 0.444 272 L N -0.779 120.316 121.223 -0.214 0.000 2.046 272 L HA -0.201 4.140 4.340 0.001 0.000 0.208 272 L C 3.124 179.548 176.870 -0.743 0.000 1.077 272 L CA 1.089 55.667 54.840 -0.436 0.000 0.747 272 L CB -0.504 41.303 42.059 -0.420 0.000 0.896 272 L HN 0.449 nan 8.230 nan 0.000 0.432 273 A N -0.051 122.430 122.820 -0.565 0.000 1.858 273 A HA -0.198 4.122 4.320 0.001 0.000 0.216 273 A C 2.528 179.983 177.584 -0.214 0.000 1.190 273 A CA 1.793 53.604 52.037 -0.376 0.000 0.617 273 A CB -0.855 18.166 19.000 0.034 0.000 0.827 273 A HN 0.405 nan 8.150 nan 0.000 0.443 274 A N -0.921 121.815 122.820 -0.140 0.000 1.883 274 A HA -0.232 4.088 4.320 0.001 0.000 0.217 274 A C 2.290 179.818 177.584 -0.093 0.000 1.186 274 A CA 1.884 53.871 52.037 -0.084 0.000 0.624 274 A CB -1.370 17.596 19.000 -0.056 0.000 0.822 274 A HN 0.637 nan 8.150 nan 0.000 0.444 275 C N -1.440 117.780 119.300 -0.133 0.000 2.432 275 C HA -0.017 4.443 4.460 0.001 0.000 0.280 275 C C 2.769 177.689 174.990 -0.116 0.000 1.353 275 C CA 1.251 60.205 59.018 -0.108 0.000 1.766 275 C CB -0.964 26.707 27.740 -0.116 0.000 1.924 275 C HN 0.744 nan 8.230 nan 0.000 0.509 276 Q N 1.021 120.710 119.800 -0.186 0.000 2.123 276 Q HA 0.050 4.391 4.340 0.001 0.000 0.199 276 Q C 1.890 177.864 176.000 -0.044 0.000 0.966 276 Q CA 1.571 57.296 55.803 -0.129 0.000 0.845 276 Q CB -0.315 28.302 28.738 -0.202 0.000 0.907 276 Q HN 0.655 nan 8.270 nan 0.000 0.439 277 I N -0.384 120.161 120.570 -0.041 0.000 2.286 277 I HA -0.041 4.130 4.170 0.001 0.000 0.245 277 I C 0.394 176.506 176.117 -0.008 0.000 1.104 277 I CA 0.844 62.140 61.300 -0.007 0.000 1.397 277 I CB 0.027 38.026 38.000 -0.003 0.000 1.072 277 I HN 0.128 nan 8.210 nan 0.000 0.417 278 A N 0.066 122.875 122.820 -0.017 0.000 2.679 278 A HA 0.477 4.798 4.320 0.001 0.000 0.288 278 A C -2.150 175.432 177.584 -0.004 0.000 1.160 278 A CA -0.934 51.100 52.037 -0.006 0.000 0.763 278 A CB 0.454 19.453 19.000 -0.001 0.000 1.270 278 A HN -0.095 nan 8.150 nan 0.000 0.417 279 P HA -0.173 nan 4.420 nan 0.000 0.218 279 P C 1.644 178.952 177.300 0.013 0.000 1.148 279 P CA 1.921 65.017 63.100 -0.007 0.000 0.822 279 P CB 0.316 32.011 31.700 -0.007 0.000 0.784 280 A N -0.887 121.952 122.820 0.031 0.000 2.225 280 A HA -0.109 4.212 4.320 0.001 0.000 0.215 280 A C 2.033 179.699 177.584 0.137 0.000 1.164 280 A CA 1.196 53.273 52.037 0.068 0.000 0.710 280 A CB -1.399 17.645 19.000 0.074 0.000 0.780 280 A HN 0.086 nan 8.150 nan 0.000 0.473 281 V N -0.761 119.217 119.914 0.106 0.000 2.788 281 V HA -0.119 4.002 4.120 0.001 0.000 0.251 281 V C 2.460 178.646 176.094 0.153 0.000 1.068 281 V CA 1.612 64.012 62.300 0.167 0.000 1.090 281 V CB -0.637 31.226 31.823 0.067 0.000 0.710 281 V HN 0.597 nan 8.190 nan 0.000 0.467 282 R N 1.619 122.149 120.500 0.050 0.000 2.134 282 R HA -0.186 4.154 4.340 0.001 0.000 0.248 282 R C -0.307 175.972 176.300 -0.034 0.000 1.143 282 R CA 2.390 58.490 56.100 0.001 0.000 0.957 282 R CB -1.899 28.384 30.300 -0.028 0.000 0.867 282 R HN 0.380 nan 8.270 nan 0.000 0.441 283 P HA -0.103 nan 4.420 nan 0.000 0.221 283 P C 0.287 177.374 177.300 -0.355 0.000 1.145 283 P CA 1.187 64.121 63.100 -0.276 0.000 0.795 283 P CB -0.069 31.376 31.700 -0.425 0.000 0.775 284 Y N -2.180 118.126 120.300 0.010 0.000 2.482 284 Y HA 0.139 4.690 4.550 0.001 0.000 0.270 284 Y C 0.914 176.835 175.900 0.035 0.000 1.152 284 Y CA -0.381 57.734 58.100 0.025 0.000 1.292 284 Y CB -0.358 38.115 38.460 0.021 0.000 1.070 284 Y HN -0.142 nan 8.280 nan 0.000 0.528 285 L N 1.031 122.325 121.223 0.119 0.000 2.349 285 L HA 0.282 4.623 4.340 0.001 0.000 0.275 285 L C -0.341 176.572 176.870 0.072 0.000 1.115 285 L CA -0.344 54.550 54.840 0.090 0.000 0.820 285 L CB 0.585 42.673 42.059 0.047 0.000 1.135 285 L HN 0.005 nan 8.230 nan 0.000 0.445 286 I N 5.420 126.049 120.570 0.099 0.000 2.478 286 I HA 0.367 4.538 4.170 0.001 0.000 0.287 286 I C -2.247 173.936 176.117 0.110 0.000 1.042 286 I CA -1.798 59.575 61.300 0.122 0.000 1.067 286 I CB 2.362 40.474 38.000 0.186 0.000 1.233 286 I HN 0.452 nan 8.210 nan 0.000 0.431 287 P HA 0.176 nan 4.420 nan 0.000 0.274 287 P C -0.164 177.204 177.300 0.113 0.000 1.237 287 P CA -0.160 62.932 63.100 -0.012 0.000 0.793 287 P CB 1.871 33.453 31.700 -0.198 0.000 0.977 288 S N 0.539 116.351 115.700 0.188 0.000 3.226 288 S HA 0.144 4.615 4.470 0.001 0.000 0.195 288 S C 0.802 175.611 174.600 0.349 0.000 0.793 288 S CA -0.128 58.263 58.200 0.317 0.000 0.816 288 S CB -0.643 62.755 63.200 0.330 0.000 0.847 288 S HN 0.760 nan 8.310 nan 0.000 0.630 289 H N -0.106 119.084 119.070 0.199 0.000 2.737 289 H HA 0.628 5.185 4.556 0.001 0.000 0.358 289 H C -1.880 173.587 175.328 0.230 0.000 1.187 289 H CA -1.313 54.866 56.048 0.218 0.000 1.221 289 H CB 0.928 30.805 29.762 0.191 0.000 1.799 289 H HN 0.374 nan 8.280 nan 0.000 0.568 290 F N 1.998 121.917 119.950 -0.052 0.000 2.313 290 F HA 0.240 4.767 4.527 0.001 0.000 0.369 290 F C 0.654 176.407 175.800 -0.079 0.000 1.109 290 F CA -0.395 57.510 58.000 -0.158 0.000 1.132 290 F CB 0.633 39.394 39.000 -0.399 0.000 1.291 290 F HN 0.615 nan 8.300 nan 0.000 0.496 291 S N 3.921 119.619 115.700 -0.004 0.000 2.558 291 S HA 0.280 4.751 4.470 0.001 0.000 0.288 291 S C 1.255 176.011 174.600 0.260 0.000 1.318 291 S CA 0.124 58.389 58.200 0.108 0.000 1.056 291 S CB 0.817 64.002 63.200 -0.024 0.000 0.853 291 S HN 0.843 nan 8.310 nan 0.000 0.505 292 A N 3.115 126.051 122.820 0.194 0.000 2.235 292 A HA 0.199 4.520 4.320 0.001 0.000 0.208 292 A C 0.716 178.334 177.584 0.057 0.000 1.172 292 A CA 0.174 52.294 52.037 0.138 0.000 0.786 292 A CB -0.414 18.644 19.000 0.096 0.000 0.804 292 A HN 0.863 nan 8.150 nan 0.000 0.479 293 E N 0.531 120.731 120.200 -0.000 0.000 2.384 293 E HA 0.106 4.457 4.350 0.001 0.000 0.266 293 E C 1.146 177.638 176.600 -0.181 0.000 1.012 293 E CA 0.110 56.394 56.400 -0.192 0.000 0.901 293 E CB 0.632 30.064 29.700 -0.446 0.000 0.967 293 E HN 0.313 nan 8.360 nan 0.000 0.435 294 K N 2.829 123.106 120.400 -0.205 0.000 2.059 294 K HA -0.182 4.139 4.320 0.001 0.000 0.212 294 K C 1.406 177.954 176.600 -0.087 0.000 1.050 294 K CA 1.772 57.990 56.287 -0.116 0.000 0.927 294 K CB -0.383 32.048 32.500 -0.114 0.000 0.714 294 K HN 0.656 nan 8.250 nan 0.000 0.447 295 G N -0.671 107.991 108.800 -0.230 0.000 3.026 295 G HA2 0.036 3.997 3.960 0.001 0.000 0.208 295 G HA3 0.036 3.997 3.960 0.001 0.000 0.208 295 G C 1.243 176.314 174.900 0.284 0.000 1.169 295 G CA 0.495 45.614 45.100 0.032 0.000 0.788 295 G HN 0.407 nan 8.290 nan 0.000 0.533 296 A N 1.088 124.030 122.820 0.202 0.000 1.883 296 A HA 0.017 4.338 4.320 0.001 0.000 0.217 296 A C 2.721 180.285 177.584 -0.034 0.000 1.186 296 A CA 2.538 54.737 52.037 0.271 0.000 0.624 296 A CB -0.735 18.365 19.000 0.167 0.000 0.822 296 A HN 0.511 nan 8.150 nan 0.000 0.444 297 R N -0.035 120.525 120.500 0.101 0.000 2.083 297 R HA -0.063 4.278 4.340 0.001 0.000 0.237 297 R C 2.108 178.450 176.300 0.071 0.000 1.137 297 R CA 1.840 58.033 56.100 0.155 0.000 0.951 297 R CB -1.491 28.986 30.300 0.294 0.000 0.851 297 R HN 0.650 nan 8.270 nan 0.000 0.434 298 I N 0.578 121.218 120.570 0.117 0.000 2.179 298 I HA -0.226 3.944 4.170 0.001 0.000 0.242 298 I C 3.129 179.338 176.117 0.153 0.000 1.088 298 I CA 1.387 62.779 61.300 0.153 0.000 1.357 298 I CB -0.423 37.666 38.000 0.149 0.000 1.051 298 I HN 0.492 nan 8.210 nan 0.000 0.409 299 A N 0.906 123.787 122.820 0.101 0.000 1.883 299 A HA -0.188 4.133 4.320 0.001 0.000 0.217 299 A C 2.302 179.819 177.584 -0.112 0.000 1.186 299 A CA 1.547 53.601 52.037 0.027 0.000 0.624 299 A CB -0.964 18.081 19.000 0.074 0.000 0.822 299 A HN 0.389 nan 8.150 nan 0.000 0.444 300 L N -0.876 120.168 121.223 -0.298 0.000 2.083 300 L HA -0.200 4.141 4.340 0.001 0.000 0.209 300 L C 3.072 179.827 176.870 -0.192 0.000 1.083 300 L CA 0.974 55.568 54.840 -0.410 0.000 0.752 300 L CB -0.477 41.216 42.059 -0.611 0.000 0.899 300 L HN 0.461 nan 8.230 nan 0.000 0.433 301 A N -1.095 121.673 122.820 -0.086 0.000 1.898 301 A HA -0.218 4.103 4.320 0.001 0.000 0.216 301 A C 2.097 179.611 177.584 -0.117 0.000 1.181 301 A CA 1.282 53.273 52.037 -0.076 0.000 0.620 301 A CB -0.744 18.230 19.000 -0.042 0.000 0.819 301 A HN 0.435 nan 8.150 nan 0.000 0.442 302 H N -1.755 117.274 119.070 -0.069 0.000 2.524 302 H HA 0.023 4.579 4.556 0.001 0.000 0.282 302 H C 1.269 176.546 175.328 -0.085 0.000 1.016 302 H CA 1.083 57.097 56.048 -0.056 0.000 1.270 302 H CB 0.216 29.959 29.762 -0.031 0.000 1.394 302 H HN 0.331 nan 8.280 nan 0.000 0.568 303 L N -0.053 121.152 121.223 -0.030 0.000 2.529 303 L HA 0.062 4.403 4.340 0.001 0.000 0.223 303 L C 1.094 177.906 176.870 -0.097 0.000 1.113 303 L CA 0.549 55.338 54.840 -0.085 0.000 0.861 303 L CB 0.106 42.079 42.059 -0.143 0.000 1.012 303 L HN -0.008 nan 8.230 nan 0.000 0.461 304 S N 0.113 115.752 115.700 -0.102 0.000 3.682 304 S HA -0.216 4.254 4.470 0.001 0.000 0.354 304 S C 0.286 174.824 174.600 -0.104 0.000 1.034 304 S CA 0.654 58.797 58.200 -0.096 0.000 1.084 304 S CB -0.992 62.161 63.200 -0.079 0.000 0.903 304 S HN 0.359 nan 8.310 nan 0.000 0.470 305 M N 1.012 120.528 119.600 -0.141 0.000 2.528 305 M HA 0.595 5.076 4.480 0.001 0.000 0.321 305 M C -0.006 176.197 176.300 -0.162 0.000 1.153 305 M CA -0.075 55.126 55.300 -0.164 0.000 0.951 305 M CB 2.185 34.657 32.600 -0.214 0.000 1.705 305 M HN 0.311 nan 8.290 nan 0.000 0.451 306 E N 2.571 122.681 120.200 -0.151 0.000 2.207 306 E HA 0.565 4.916 4.350 0.001 0.000 0.250 306 E C -2.957 173.546 176.600 -0.162 0.000 0.890 306 E CA -1.961 54.390 56.400 -0.082 0.000 0.749 306 E CB 0.570 30.255 29.700 -0.026 0.000 1.193 306 E HN 0.367 nan 8.360 nan 0.000 0.423 307 P HA 0.085 nan 4.420 nan 0.000 0.266 307 P C -0.028 177.305 177.300 0.054 0.000 1.193 307 P CA 0.023 63.086 63.100 -0.061 0.000 0.770 307 P CB 0.476 32.227 31.700 0.084 0.000 0.836 308 Y N 0.786 121.217 120.300 0.219 0.000 2.314 308 Y HA 0.082 4.632 4.550 0.001 0.000 0.294 308 Y C 0.931 176.977 175.900 0.243 0.000 1.119 308 Y CA 0.752 58.965 58.100 0.188 0.000 1.179 308 Y CB -0.312 38.228 38.460 0.134 0.000 1.025 308 Y HN 0.163 nan 8.280 nan 0.000 0.541 309 L N 0.296 121.796 121.223 0.462 0.000 2.295 309 L HA 0.297 4.637 4.340 0.001 0.000 0.285 309 L C -1.098 176.105 176.870 0.554 0.000 1.035 309 L CA -0.883 54.212 54.840 0.424 0.000 0.806 309 L CB 0.833 43.091 42.059 0.332 0.000 1.214 309 L HN 0.067 nan 8.230 nan 0.000 0.426 310 H N 5.097 124.279 119.070 0.187 0.000 2.697 310 H HA 0.416 4.973 4.556 0.001 0.000 0.270 310 H C 0.189 175.597 175.328 0.134 0.000 1.188 310 H CA -0.362 55.780 56.048 0.156 0.000 1.322 310 H CB 0.895 30.693 29.762 0.060 0.000 1.405 310 H HN 0.401 nan 8.280 nan 0.000 0.502 311 M N 0.794 120.546 119.600 0.253 0.000 2.306 311 M HA 0.303 4.784 4.480 0.001 0.000 0.292 311 M C 1.111 177.497 176.300 0.143 0.000 1.018 311 M CA 0.138 55.539 55.300 0.169 0.000 1.007 311 M CB -0.111 32.567 32.600 0.129 0.000 1.510 311 M HN 0.626 nan 8.290 nan 0.000 0.537 312 A N 1.239 124.158 122.820 0.166 0.000 2.826 312 A HA -0.223 4.097 4.320 0.001 0.000 0.274 312 A C 0.373 178.041 177.584 0.141 0.000 1.443 312 A CA 0.842 52.960 52.037 0.136 0.000 0.833 312 A CB -2.227 16.822 19.000 0.083 0.000 1.023 312 A HN 0.559 nan 8.150 nan 0.000 0.600 313 M N -0.815 118.900 119.600 0.192 0.000 2.255 313 M HA 0.460 4.941 4.480 0.001 0.000 0.336 313 M C 1.319 177.733 176.300 0.190 0.000 1.135 313 M CA 0.642 56.022 55.300 0.132 0.000 1.145 313 M CB 0.691 33.284 32.600 -0.011 0.000 1.473 313 M HN 0.502 nan 8.290 nan 0.000 0.462 314 R N 1.584 122.155 120.500 0.117 0.000 2.481 314 R HA 0.168 4.509 4.340 0.001 0.000 0.396 314 R C -0.262 176.081 176.300 0.071 0.000 0.950 314 R CA -0.250 55.915 56.100 0.108 0.000 1.095 314 R CB -0.399 29.944 30.300 0.071 0.000 1.472 314 R HN 0.630 nan 8.270 nan 0.000 0.628 315 L N 0.567 121.826 121.223 0.060 0.000 2.168 315 L HA 0.435 4.775 4.340 0.001 0.000 0.203 315 L C 0.952 177.850 176.870 0.047 0.000 1.078 315 L CA 2.340 57.205 54.840 0.042 0.000 0.780 315 L CB 0.012 42.084 42.059 0.022 0.000 0.939 315 L HN 0.603 nan 8.230 nan 0.000 0.451 316 G N -0.738 108.095 108.800 0.054 0.000 2.508 316 G HA2 -0.238 3.723 3.960 0.001 0.000 0.220 316 G HA3 -0.238 3.723 3.960 0.001 0.000 0.220 316 G C 0.255 175.182 174.900 0.046 0.000 1.287 316 G CA -0.002 45.132 45.100 0.055 0.000 0.916 316 G HN 0.443 nan 8.290 nan 0.000 0.574 317 E N -1.614 118.615 120.200 0.048 0.000 3.870 317 E HA -0.250 4.100 4.350 0.001 0.000 0.329 317 E C 1.596 178.229 176.600 0.055 0.000 0.702 317 E CA 2.025 58.453 56.400 0.048 0.000 1.174 317 E CB -1.572 28.151 29.700 0.039 0.000 1.619 317 E HN 2.789 nan 8.360 nan 0.000 0.441 318 G N -0.120 108.716 108.800 0.059 0.000 2.131 318 G HA2 -0.355 3.605 3.960 0.001 0.000 0.223 318 G HA3 -0.355 3.605 3.960 0.001 0.000 0.223 318 G C 0.840 175.773 174.900 0.056 0.000 0.990 318 G CA 1.105 46.248 45.100 0.072 0.000 0.671 318 G HN 0.741 nan 8.290 nan 0.000 0.521 319 S N -0.537 115.178 115.700 0.025 0.000 2.383 319 S HA 0.048 4.518 4.470 0.001 0.000 0.229 319 S C 2.488 177.059 174.600 -0.050 0.000 1.030 319 S CA 1.799 59.993 58.200 -0.010 0.000 1.002 319 S CB -0.646 62.536 63.200 -0.030 0.000 0.829 319 S HN 1.526 nan 8.310 nan 0.000 0.467 320 G N 1.670 110.406 108.800 -0.106 0.000 2.402 320 G HA2 0.110 4.070 3.960 0.001 0.000 0.216 320 G HA3 0.110 4.070 3.960 0.001 0.000 0.216 320 G C 1.675 176.621 174.900 0.076 0.000 1.162 320 G CA 0.793 45.788 45.100 -0.174 0.000 0.777 320 G HN 0.739 nan 8.290 nan 0.000 0.539 321 A N 1.458 124.353 122.820 0.125 0.000 1.873 321 A HA 0.108 4.429 4.320 0.001 0.000 0.218 321 A C 2.853 180.500 177.584 0.104 0.000 1.193 321 A CA 2.730 54.851 52.037 0.139 0.000 0.629 321 A CB -1.040 18.039 19.000 0.131 0.000 0.826 321 A HN 0.897 nan 8.150 nan 0.000 0.447 322 A N -0.937 121.928 122.820 0.075 0.000 1.908 322 A HA -0.070 4.250 4.320 0.001 0.000 0.218 322 A C 2.138 179.752 177.584 0.050 0.000 1.181 322 A CA 1.792 53.864 52.037 0.058 0.000 0.627 322 A CB -0.622 18.404 19.000 0.044 0.000 0.818 322 A HN 0.678 nan 8.150 nan 0.000 0.445 323 L N -0.639 120.610 121.223 0.043 0.000 2.131 323 L HA -0.032 4.309 4.340 0.001 0.000 0.210 323 L C 2.474 179.384 176.870 0.067 0.000 1.092 323 L CA 1.919 56.783 54.840 0.041 0.000 0.759 323 L CB -0.380 41.691 42.059 0.019 0.000 0.903 323 L HN 0.335 nan 8.230 nan 0.000 0.435 324 A N -1.681 121.198 122.820 0.098 0.000 2.178 324 A HA 0.010 4.330 4.320 0.001 0.000 0.211 324 A C 2.129 179.760 177.584 0.078 0.000 1.157 324 A CA 0.595 52.703 52.037 0.118 0.000 0.780 324 A CB -0.439 18.683 19.000 0.202 0.000 0.828 324 A HN 0.445 nan 8.150 nan 0.000 0.476 325 M N -0.139 119.500 119.600 0.066 0.000 2.149 325 M HA -0.116 4.365 4.480 0.001 0.000 0.261 325 M C -0.735 175.579 176.300 0.023 0.000 1.064 325 M CA 1.754 57.080 55.300 0.044 0.000 1.102 325 M CB -1.273 31.350 32.600 0.038 0.000 1.369 325 M HN 0.150 nan 8.290 nan 0.000 0.408 326 P HA -0.093 nan 4.420 nan 0.000 0.220 326 P C 1.280 178.577 177.300 -0.005 0.000 1.148 326 P CA 1.193 64.299 63.100 0.009 0.000 0.803 326 P CB -0.152 31.556 31.700 0.014 0.000 0.782 327 I N -1.470 119.089 120.570 -0.017 0.000 2.252 327 I HA -0.181 3.990 4.170 0.001 0.000 0.245 327 I C 2.091 178.159 176.117 -0.081 0.000 1.102 327 I CA 1.202 62.459 61.300 -0.071 0.000 1.385 327 I CB -0.742 37.177 38.000 -0.135 0.000 1.064 327 I HN -0.174 nan 8.210 nan 0.000 0.414 328 V N 0.946 120.833 119.914 -0.046 0.000 2.343 328 V HA -0.251 3.869 4.120 0.001 0.000 0.247 328 V C 2.305 178.394 176.094 -0.009 0.000 1.051 328 V CA 1.847 64.131 62.300 -0.026 0.000 1.036 328 V CB -0.716 31.114 31.823 0.012 0.000 0.654 328 V HN 0.453 nan 8.190 nan 0.000 0.451 329 E N 0.429 120.629 120.200 -0.001 0.000 2.204 329 E HA -0.132 4.219 4.350 0.001 0.000 0.194 329 E C 2.285 178.900 176.600 0.024 0.000 0.989 329 E CA 1.120 57.527 56.400 0.012 0.000 0.824 329 E CB -0.270 29.435 29.700 0.008 0.000 0.756 329 E HN 0.619 nan 8.360 nan 0.000 0.477 330 A N 1.575 124.400 122.820 0.008 0.000 1.930 330 A HA -0.015 4.306 4.320 0.001 0.000 0.217 330 A C 2.392 179.994 177.584 0.031 0.000 1.175 330 A CA 1.373 53.419 52.037 0.015 0.000 0.627 330 A CB -0.402 18.593 19.000 -0.008 0.000 0.815 330 A HN 0.274 nan 8.150 nan 0.000 0.443 331 A N -1.087 121.742 122.820 0.015 0.000 1.969 331 A HA -0.124 4.197 4.320 0.001 0.000 0.218 331 A C 2.243 179.887 177.584 0.099 0.000 1.169 331 A CA 1.605 53.664 52.037 0.037 0.000 0.635 331 A CB -1.085 17.914 19.000 -0.002 0.000 0.810 331 A HN 0.583 nan 8.150 nan 0.000 0.445 332 C N -1.204 118.157 119.300 0.103 0.000 2.466 332 C HA 0.157 4.618 4.460 0.001 0.000 0.278 332 C C 3.306 178.479 174.990 0.305 0.000 1.288 332 C CA 0.598 59.737 59.018 0.201 0.000 1.722 332 C CB -1.195 26.635 27.740 0.150 0.000 2.017 332 C HN 0.706 nan 8.230 nan 0.000 0.488 333 A N 0.439 123.368 122.820 0.181 0.000 1.902 333 A HA -0.225 4.095 4.320 0.001 0.000 0.217 333 A C 2.237 179.914 177.584 0.156 0.000 1.181 333 A CA 1.975 54.107 52.037 0.159 0.000 0.623 333 A CB -0.747 18.305 19.000 0.086 0.000 0.818 333 A HN 0.625 nan 8.150 nan 0.000 0.443 334 M N -1.553 118.125 119.600 0.130 0.000 2.065 334 M HA -0.167 4.313 4.480 0.001 0.000 0.259 334 M C 2.122 178.493 176.300 0.119 0.000 1.069 334 M CA 2.315 57.676 55.300 0.101 0.000 1.110 334 M CB -0.451 32.201 32.600 0.086 0.000 1.328 334 M HN 0.436 nan 8.290 nan 0.000 0.405 335 F N 0.719 120.672 119.950 0.005 0.000 2.095 335 F HA -0.283 4.245 4.527 0.000 0.000 0.298 335 F C 2.331 178.050 175.800 -0.135 0.000 1.104 335 F CA 2.060 60.013 58.000 -0.079 0.000 1.232 335 F CB -0.393 38.469 39.000 -0.231 0.000 0.987 335 F HN 0.334 nan 8.300 nan 0.000 0.475 336 H N -1.160 118.045 119.070 0.225 0.000 2.497 336 H HA 0.128 4.685 4.556 0.001 0.000 0.282 336 H C 1.255 176.615 175.328 0.053 0.000 1.003 336 H CA 1.294 57.413 56.048 0.120 0.000 1.307 336 H CB -0.267 29.588 29.762 0.154 0.000 1.437 336 H HN 0.463 nan 8.280 nan 0.000 0.544 337 N N -0.156 118.638 118.700 0.157 0.000 2.322 337 N HA 0.090 4.830 4.740 0.001 0.000 0.181 337 N C 0.325 175.861 175.510 0.042 0.000 1.088 337 N CA -0.199 52.906 53.050 0.090 0.000 0.885 337 N CB 0.821 39.358 38.487 0.082 0.000 1.013 337 N HN 0.039 nan 8.380 nan 0.000 0.472 338 M N 1.160 120.773 119.600 0.022 0.000 2.240 338 M HA 0.149 4.629 4.480 0.001 0.000 0.333 338 M C 0.992 177.271 176.300 -0.034 0.000 1.110 338 M CA -0.211 55.082 55.300 -0.011 0.000 1.173 338 M CB 0.752 33.334 32.600 -0.030 0.000 1.458 338 M HN 0.073 nan 8.290 nan 0.000 0.458 339 G N 1.490 110.266 108.800 -0.039 0.000 2.588 339 G HA2 0.360 4.321 3.960 0.001 0.000 0.281 339 G HA3 0.360 4.321 3.960 0.001 0.000 0.281 339 G C -0.943 173.904 174.900 -0.088 0.000 1.236 339 G CA -0.558 44.513 45.100 -0.049 0.000 0.969 339 G HN 0.740 nan 8.290 nan 0.000 0.504 340 E N -0.449 119.697 120.200 -0.090 0.000 2.212 340 E HA 0.291 4.642 4.350 0.001 0.000 0.268 340 E C 1.032 177.582 176.600 -0.083 0.000 0.902 340 E CA -0.699 55.630 56.400 -0.119 0.000 0.779 340 E CB 2.554 32.168 29.700 -0.144 0.000 1.172 340 E HN 0.292 nan 8.360 nan 0.000 0.409 341 L N 1.505 122.677 121.223 -0.085 0.000 1.990 341 L HA -0.301 4.039 4.340 0.001 0.000 0.213 341 L C 2.380 179.220 176.870 -0.050 0.000 1.072 341 L CA 1.907 56.711 54.840 -0.061 0.000 0.755 341 L CB -0.544 41.480 42.059 -0.059 0.000 0.889 341 L HN 0.717 nan 8.230 nan 0.000 0.432 342 A N -0.183 122.604 122.820 -0.055 0.000 1.986 342 A HA -0.218 4.103 4.320 0.001 0.000 0.220 342 A C 2.492 180.055 177.584 -0.035 0.000 1.171 342 A CA 1.896 53.908 52.037 -0.042 0.000 0.640 342 A CB -0.719 18.255 19.000 -0.044 0.000 0.811 342 A HN 0.459 nan 8.150 nan 0.000 0.451 343 A N -1.104 121.692 122.820 -0.039 0.000 1.969 343 A HA 0.024 4.344 4.320 0.001 0.000 0.218 343 A C 2.161 179.730 177.584 -0.025 0.000 1.169 343 A CA 1.746 53.765 52.037 -0.030 0.000 0.635 343 A CB -0.453 18.528 19.000 -0.032 0.000 0.810 343 A HN 0.411 nan 8.150 nan 0.000 0.445 344 S N -0.397 115.287 115.700 -0.027 0.000 2.605 344 S HA 0.107 4.577 4.470 0.001 0.000 0.217 344 S C 0.230 174.818 174.600 -0.020 0.000 0.958 344 S CA 0.100 58.287 58.200 -0.022 0.000 0.919 344 S CB -0.569 62.617 63.200 -0.023 0.000 0.780 344 S HN 0.747 nan 8.310 nan 0.000 0.507 345 N N 0.823 119.510 118.700 -0.021 0.000 2.754 345 N HA -0.151 4.590 4.740 0.001 0.000 0.248 345 N C -0.899 174.600 175.510 -0.019 0.000 1.093 345 N CA 0.205 53.244 53.050 -0.019 0.000 0.699 345 N CB -1.183 37.295 38.487 -0.015 0.000 1.016 345 N HN 0.416 nan 8.380 nan 0.000 0.552 346 I N 0.979 121.535 120.570 -0.023 0.000 2.336 346 I HA 0.337 4.508 4.170 0.001 0.000 0.292 346 I C 0.232 176.335 176.117 -0.023 0.000 0.991 346 I CA -0.854 60.433 61.300 -0.022 0.000 1.227 346 I CB 1.563 39.548 38.000 -0.024 0.000 1.366 346 I HN -0.205 nan 8.210 nan 0.000 0.466 347 V N 7.751 127.654 119.914 -0.019 0.000 2.376 347 V HA 0.446 4.566 4.120 0.001 0.000 0.287 347 V C -0.139 175.945 176.094 -0.017 0.000 1.015 347 V CA -0.453 61.836 62.300 -0.019 0.000 0.834 347 V CB 1.443 33.256 31.823 -0.016 0.000 1.001 347 V HN 0.492 nan 8.190 nan 0.000 0.428 348 L N 5.208 126.420 121.223 -0.019 0.000 2.342 348 L HA 0.655 4.996 4.340 0.001 0.000 0.271 348 L C -1.609 175.253 176.870 -0.015 0.000 1.008 348 L CA -1.575 53.255 54.840 -0.016 0.000 0.818 348 L CB 1.458 43.506 42.059 -0.018 0.000 1.296 348 L HN 0.478 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 63.094 63.100 -0.010 0.000 0.800 349 P CB 0.000 31.695 31.700 -0.008 0.000 0.726