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 3i58_1_A DATA FIRST_RESID 5 DATA SEQUENCE AAHIGLRALA DLATPMAVRV AATLRVADHI AAGHRTAAEI ASAAGAHADS DATA SEQUENCE LDRLLRHLVA VGLFTRDGQG VYGLTEFGEQ LRDDHAAGKR KWLDMNSAVG DATA SEQUENCE RGDLGFVELA HSIRTGQPAY PVRYGTSFWE DLGSDPVLSA SFDTLMSHHL DATA SEQUENCE ELDYTGIAAK YDWAALGHVV DVGGGSGGLL SALLTAHEDL SGTVLDLQGP DATA SEQUENCE ASAAHRRFLD TGLSGRAQVV VGSFFDPLPA GAGGYVLSAV LHDWDDLSAV DATA SEQUENCE AILRRCAEAA GSGGVVLVIE AVAGDEHAGT GMDLRMLTYF GGKERSLAEL DATA SEQUENCE GELAAQAGLA VRAAHPISYV SIVEMTAL 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.494 177.584 -0.151 0.000 1.274 5 A CA 0.000 52.005 52.037 -0.052 0.000 0.836 5 A CB 0.000 19.010 19.000 0.017 0.000 0.831 6 A N 2.654 125.393 122.820 -0.134 0.000 2.412 6 A HA 0.645 4.965 4.320 -0.001 0.000 0.334 6 A C -0.018 177.485 177.584 -0.134 0.000 1.419 6 A CA -0.149 51.770 52.037 -0.197 0.000 0.930 6 A CB -0.521 18.408 19.000 -0.117 0.000 1.149 6 A HN 1.813 nan 8.150 nan 0.000 0.515 7 H N 1.131 120.184 119.070 -0.029 0.000 2.481 7 H HA 0.621 5.176 4.556 -0.001 0.000 0.273 7 H C -0.559 174.754 175.328 -0.026 0.000 1.145 7 H CA -0.811 55.222 56.048 -0.025 0.000 0.964 7 H CB -0.350 29.396 29.762 -0.026 0.000 1.722 7 H HN 0.505 nan 8.280 nan 0.000 0.573 8 I N -0.663 119.878 120.570 -0.047 0.000 2.692 8 I HA 0.635 4.804 4.170 -0.001 0.000 0.293 8 I C -0.118 175.979 176.117 -0.034 0.000 1.200 8 I CA -1.291 60.000 61.300 -0.016 0.000 1.036 8 I CB 1.949 39.904 38.000 -0.075 0.000 1.258 8 I HN 0.378 nan 8.210 nan 0.000 0.421 9 G N 6.564 115.358 108.800 -0.011 0.000 2.138 9 G HA2 -0.041 3.919 3.960 -0.001 0.000 0.244 9 G HA3 -0.041 3.919 3.960 -0.001 0.000 0.244 9 G C 0.856 175.739 174.900 -0.027 0.000 1.166 9 G CA -0.128 44.963 45.100 -0.015 0.000 0.902 9 G HN 0.846 nan 8.290 nan 0.000 0.460 10 L N 2.240 123.447 121.223 -0.027 0.000 2.030 10 L HA -0.238 4.102 4.340 -0.001 0.000 0.222 10 L C 2.915 179.767 176.870 -0.030 0.000 1.082 10 L CA 2.333 57.154 54.840 -0.031 0.000 0.785 10 L CB -0.240 41.804 42.059 -0.025 0.000 0.895 10 L HN 0.720 nan 8.230 nan 0.000 0.439 11 R N -0.871 119.616 120.500 -0.023 0.000 2.092 11 R HA -0.095 4.244 4.340 -0.001 0.000 0.231 11 R C 2.273 178.559 176.300 -0.023 0.000 1.119 11 R CA 1.412 57.499 56.100 -0.021 0.000 0.970 11 R CB -0.275 30.015 30.300 -0.015 0.000 0.864 11 R HN 0.553 nan 8.270 nan 0.000 0.440 12 A N 0.156 122.964 122.820 -0.021 0.000 1.968 12 A HA -0.099 4.220 4.320 -0.001 0.000 0.217 12 A C 1.877 179.440 177.584 -0.034 0.000 1.169 12 A CA 0.802 52.828 52.037 -0.020 0.000 0.638 12 A CB -0.328 18.664 19.000 -0.014 0.000 0.812 12 A HN 0.278 nan 8.150 nan 0.000 0.446 13 L N -0.851 120.345 121.223 -0.046 0.000 2.275 13 L HA 0.089 4.429 4.340 -0.001 0.000 0.215 13 L C 2.114 178.948 176.870 -0.060 0.000 1.119 13 L CA 1.683 56.486 54.840 -0.063 0.000 0.790 13 L CB -0.313 41.705 42.059 -0.070 0.000 0.919 13 L HN 0.311 nan 8.230 nan 0.000 0.443 14 A N -1.622 121.169 122.820 -0.047 0.000 2.460 14 A HA 0.144 4.463 4.320 -0.001 0.000 0.258 14 A C 0.307 177.868 177.584 -0.039 0.000 1.300 14 A CA -0.283 51.727 52.037 -0.046 0.000 0.913 14 A CB -0.697 18.280 19.000 -0.038 0.000 1.031 14 A HN 0.402 nan 8.150 nan 0.000 0.512 15 D N -0.232 120.147 120.400 -0.034 0.000 2.424 15 D HA 0.272 4.912 4.640 -0.001 0.000 0.244 15 D C 0.820 177.105 176.300 -0.026 0.000 1.134 15 D CA 0.256 54.242 54.000 -0.024 0.000 0.881 15 D CB 0.487 41.282 40.800 -0.008 0.000 1.191 15 D HN 0.197 nan 8.370 nan 0.000 0.445 16 L N 3.262 124.470 121.223 -0.026 0.000 2.672 16 L HA 0.248 4.587 4.340 -0.001 0.000 0.236 16 L C 2.178 179.037 176.870 -0.018 0.000 1.092 16 L CA 0.197 55.024 54.840 -0.023 0.000 0.887 16 L CB -0.107 41.937 42.059 -0.024 0.000 1.168 16 L HN 0.544 nan 8.230 nan 0.000 0.502 17 A N 0.441 123.240 122.820 -0.035 0.000 1.883 17 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 17 A C 2.307 179.895 177.584 0.006 0.000 1.186 17 A CA 2.570 54.563 52.037 -0.073 0.000 0.624 17 A CB -0.749 18.142 19.000 -0.182 0.000 0.822 17 A HN 0.316 nan 8.150 nan 0.000 0.444 18 T N 0.031 114.649 114.554 0.106 0.000 2.770 18 T HA -0.026 4.324 4.350 -0.001 0.000 0.263 18 T C -0.161 174.588 174.700 0.082 0.000 1.039 18 T CA 1.572 63.792 62.100 0.200 0.000 1.142 18 T CB -1.084 67.887 68.868 0.172 0.000 0.868 18 T HN 0.370 nan 8.240 nan 0.000 0.435 19 P HA -0.040 nan 4.420 nan 0.000 0.215 19 P C 1.607 178.928 177.300 0.035 0.000 1.157 19 P CA 1.041 64.151 63.100 0.017 0.000 0.868 19 P CB -0.079 31.617 31.700 -0.007 0.000 0.788 20 M N -1.167 118.453 119.600 0.034 0.000 2.175 20 M HA -0.035 4.445 4.480 -0.001 0.000 0.264 20 M C 2.098 178.430 176.300 0.054 0.000 1.063 20 M CA 1.573 56.896 55.300 0.038 0.000 1.119 20 M CB -2.002 30.609 32.600 0.020 0.000 1.377 20 M HN -0.115 nan 8.290 nan 0.000 0.415 21 A N -0.365 122.498 122.820 0.072 0.000 1.933 21 A HA -0.063 4.257 4.320 -0.001 0.000 0.218 21 A C 2.471 180.112 177.584 0.094 0.000 1.175 21 A CA 1.565 53.667 52.037 0.108 0.000 0.628 21 A CB -0.850 18.281 19.000 0.217 0.000 0.814 21 A HN 0.287 nan 8.150 nan 0.000 0.444 22 V N -0.185 119.769 119.914 0.066 0.000 2.379 22 V HA -0.228 3.892 4.120 -0.001 0.000 0.245 22 V C 2.615 178.747 176.094 0.063 0.000 1.044 22 V CA 2.154 64.478 62.300 0.039 0.000 1.036 22 V CB -0.751 31.076 31.823 0.007 0.000 0.664 22 V HN 0.528 nan 8.190 nan 0.000 0.453 23 R N -0.536 120.005 120.500 0.068 0.000 2.096 23 R HA -0.110 4.229 4.340 -0.001 0.000 0.235 23 R C 2.211 178.561 176.300 0.082 0.000 1.127 23 R CA 1.253 57.401 56.100 0.081 0.000 0.968 23 R CB -0.507 29.843 30.300 0.083 0.000 0.861 23 R HN 0.372 nan 8.270 nan 0.000 0.440 24 V N 0.803 120.763 119.914 0.077 0.000 2.358 24 V HA -0.216 3.904 4.120 -0.001 0.000 0.246 24 V C 2.361 178.509 176.094 0.090 0.000 1.047 24 V CA 1.927 64.271 62.300 0.074 0.000 1.035 24 V CB -0.531 31.331 31.823 0.064 0.000 0.658 24 V HN 0.414 nan 8.190 nan 0.000 0.452 25 A N -0.031 122.856 122.820 0.112 0.000 1.902 25 A HA -0.109 4.211 4.320 -0.001 0.000 0.217 25 A C 2.420 180.090 177.584 0.143 0.000 1.181 25 A CA 1.994 54.123 52.037 0.153 0.000 0.623 25 A CB -0.764 18.371 19.000 0.225 0.000 0.818 25 A HN 0.562 nan 8.150 nan 0.000 0.443 26 A N -0.997 121.894 122.820 0.119 0.000 1.933 26 A HA -0.084 4.235 4.320 -0.001 0.000 0.218 26 A C 2.284 179.927 177.584 0.099 0.000 1.175 26 A CA 2.298 54.401 52.037 0.111 0.000 0.628 26 A CB -1.137 17.927 19.000 0.107 0.000 0.814 26 A HN 0.439 nan 8.150 nan 0.000 0.444 27 T N 0.277 114.886 114.554 0.091 0.000 2.812 27 T HA 0.034 4.384 4.350 -0.001 0.000 0.264 27 T C 1.519 176.267 174.700 0.079 0.000 1.042 27 T CA 1.109 63.256 62.100 0.078 0.000 1.140 27 T CB -0.267 68.642 68.868 0.069 0.000 0.870 27 T HN 0.354 nan 8.240 nan 0.000 0.445 28 L N 0.486 121.761 121.223 0.088 0.000 2.610 28 L HA 0.235 4.574 4.340 -0.001 0.000 0.232 28 L C 0.620 177.587 176.870 0.162 0.000 1.149 28 L CA 0.145 55.044 54.840 0.098 0.000 0.872 28 L CB -0.428 41.670 42.059 0.065 0.000 0.992 28 L HN 0.233 nan 8.230 nan 0.000 0.447 29 R N -1.487 119.089 120.500 0.127 0.000 3.516 29 R HA -0.172 4.167 4.340 -0.001 0.000 0.271 29 R C 1.227 177.626 176.300 0.165 0.000 1.098 29 R CA 0.216 56.371 56.100 0.092 0.000 0.732 29 R CB -2.254 28.037 30.300 -0.016 0.000 1.152 29 R HN 0.132 nan 8.270 nan 0.000 0.455 30 V N -0.427 119.597 119.914 0.184 0.000 2.282 30 V HA -0.364 3.755 4.120 -0.001 0.000 0.249 30 V C 2.652 178.782 176.094 0.059 0.000 1.057 30 V CA 2.408 64.781 62.300 0.122 0.000 1.032 30 V CB -0.595 31.253 31.823 0.040 0.000 0.645 30 V HN 0.721 nan 8.190 nan 0.000 0.447 31 A N -0.153 122.747 122.820 0.132 0.000 1.902 31 A HA -0.258 4.061 4.320 -0.001 0.000 0.217 31 A C 1.996 179.614 177.584 0.057 0.000 1.181 31 A CA 2.046 54.164 52.037 0.136 0.000 0.623 31 A CB -0.613 18.517 19.000 0.216 0.000 0.818 31 A HN 0.566 nan 8.150 nan 0.000 0.443 32 D N -0.764 119.634 120.400 -0.003 0.000 2.117 32 D HA -0.135 4.505 4.640 -0.001 0.000 0.197 32 D C 1.742 177.975 176.300 -0.112 0.000 0.987 32 D CA 1.327 55.274 54.000 -0.088 0.000 0.829 32 D CB -0.580 40.103 40.800 -0.194 0.000 0.961 32 D HN 0.587 nan 8.370 nan 0.000 0.460 33 H N 0.329 119.371 119.070 -0.045 0.000 2.387 33 H HA -0.013 4.543 4.556 -0.001 0.000 0.299 33 H C 2.459 177.808 175.328 0.035 0.000 1.090 33 H CA 0.569 56.559 56.048 -0.098 0.000 1.332 33 H CB 0.016 29.660 29.762 -0.197 0.000 1.386 33 H HN 0.218 nan 8.280 nan 0.000 0.516 34 I N 0.578 121.216 120.570 0.113 0.000 2.163 34 I HA -0.201 3.969 4.170 -0.001 0.000 0.240 34 I C 2.699 178.872 176.117 0.094 0.000 1.081 34 I CA 1.003 62.348 61.300 0.076 0.000 1.353 34 I CB -0.325 37.658 38.000 -0.028 0.000 1.054 34 I HN 0.126 nan 8.210 nan 0.000 0.407 35 A N 0.486 123.351 122.820 0.076 0.000 2.178 35 A HA 0.020 4.339 4.320 -0.001 0.000 0.218 35 A C 2.066 179.696 177.584 0.077 0.000 1.157 35 A CA 1.484 53.562 52.037 0.069 0.000 0.689 35 A CB -0.558 18.479 19.000 0.061 0.000 0.787 35 A HN 0.452 nan 8.150 nan 0.000 0.465 36 A N -1.923 120.967 122.820 0.116 0.000 2.415 36 A HA 0.472 4.792 4.320 -0.001 0.000 0.248 36 A C 1.534 179.231 177.584 0.188 0.000 1.299 36 A CA 0.926 53.052 52.037 0.148 0.000 0.899 36 A CB -0.783 18.307 19.000 0.151 0.000 0.997 36 A HN 1.713 nan 8.150 nan 0.000 0.506 37 G N -0.930 107.945 108.800 0.125 0.000 2.194 37 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.236 37 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.236 37 G C -0.092 174.745 174.900 -0.106 0.000 0.987 37 G CA 0.198 45.294 45.100 -0.007 0.000 0.635 37 G HN 0.690 nan 8.290 nan 0.000 0.520 38 H N 0.615 119.708 119.070 0.039 0.000 2.705 38 H HA 0.654 5.209 4.556 -0.001 0.000 0.291 38 H C 1.365 176.708 175.328 0.024 0.000 1.085 38 H CA -0.488 55.578 56.048 0.029 0.000 1.357 38 H CB 1.001 30.782 29.762 0.033 0.000 1.419 38 H HN 0.106 nan 8.280 nan 0.000 0.462 39 R N 1.316 121.872 120.500 0.094 0.000 2.221 39 R HA 0.064 4.403 4.340 -0.001 0.000 0.195 39 R C 0.414 176.818 176.300 0.175 0.000 0.956 39 R CA 0.476 56.639 56.100 0.106 0.000 1.064 39 R CB 0.073 30.408 30.300 0.058 0.000 1.049 39 R HN 0.638 nan 8.270 nan 0.000 0.534 40 T N -1.898 112.734 114.554 0.131 0.000 2.922 40 T HA 0.530 4.879 4.350 -0.001 0.000 0.285 40 T C 1.427 176.206 174.700 0.131 0.000 1.005 40 T CA -0.025 62.174 62.100 0.166 0.000 1.061 40 T CB 2.144 71.060 68.868 0.080 0.000 1.007 40 T HN 0.084 nan 8.240 nan 0.000 0.502 41 A N 2.282 125.204 122.820 0.169 0.000 1.903 41 A HA -0.011 4.309 4.320 -0.001 0.000 0.219 41 A C 2.663 180.242 177.584 -0.010 0.000 1.191 41 A CA 2.443 54.501 52.037 0.035 0.000 0.638 41 A CB -1.641 17.408 19.000 0.081 0.000 0.823 41 A HN 1.377 nan 8.150 nan 0.000 0.451 42 A N -0.622 122.204 122.820 0.010 0.000 1.892 42 A HA -0.243 4.076 4.320 -0.001 0.000 0.218 42 A C 1.953 179.529 177.584 -0.013 0.000 1.188 42 A CA 2.035 54.062 52.037 -0.015 0.000 0.631 42 A CB -0.626 18.370 19.000 -0.006 0.000 0.822 42 A HN 0.671 nan 8.150 nan 0.000 0.447 43 E N -0.408 119.803 120.200 0.019 0.000 2.015 43 E HA -0.137 4.213 4.350 -0.001 0.000 0.191 43 E C 2.015 178.629 176.600 0.022 0.000 0.991 43 E CA 1.239 57.678 56.400 0.065 0.000 0.802 43 E CB -0.244 29.518 29.700 0.104 0.000 0.759 43 E HN 0.551 nan 8.360 nan 0.000 0.447 44 I N 1.297 121.850 120.570 -0.028 0.000 2.145 44 I HA -0.325 3.845 4.170 -0.001 0.000 0.244 44 I C 2.511 178.465 176.117 -0.271 0.000 1.075 44 I CA 1.454 62.644 61.300 -0.183 0.000 1.332 44 I CB -1.360 36.528 38.000 -0.186 0.000 1.033 44 I HN 0.105 nan 8.210 nan 0.000 0.410 45 A N 1.481 124.203 122.820 -0.164 0.000 1.865 45 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 45 A C 2.564 180.062 177.584 -0.142 0.000 1.191 45 A CA 2.777 54.729 52.037 -0.141 0.000 0.623 45 A CB -0.947 17.995 19.000 -0.097 0.000 0.826 45 A HN 0.585 nan 8.150 nan 0.000 0.444 46 S N 0.235 115.869 115.700 -0.110 0.000 2.383 46 S HA 0.057 4.527 4.470 -0.001 0.000 0.227 46 S C 2.047 176.573 174.600 -0.124 0.000 1.026 46 S CA 1.206 59.357 58.200 -0.082 0.000 0.981 46 S CB -0.689 62.490 63.200 -0.034 0.000 0.818 46 S HN 0.929 nan 8.310 nan 0.000 0.472 47 A N 1.183 123.870 122.820 -0.222 0.000 2.067 47 A HA 0.517 4.836 4.320 -0.001 0.000 0.219 47 A C 2.161 179.462 177.584 -0.471 0.000 1.158 47 A CA 1.277 53.098 52.037 -0.361 0.000 0.661 47 A CB -0.726 17.872 19.000 -0.670 0.000 0.801 47 A HN 0.815 nan 8.150 nan 0.000 0.452 48 A N -2.507 120.032 122.820 -0.467 0.000 2.324 48 A HA 0.470 4.790 4.320 -0.001 0.000 0.220 48 A C 1.553 179.075 177.584 -0.103 0.000 1.209 48 A CA 1.021 52.891 52.037 -0.279 0.000 0.918 48 A CB -0.279 18.537 19.000 -0.307 0.000 0.959 48 A HN 1.804 nan 8.150 nan 0.000 0.507 49 G N -1.079 107.664 108.800 -0.096 0.000 2.171 49 G HA2 0.180 4.140 3.960 -0.001 0.000 0.238 49 G HA3 0.180 4.140 3.960 -0.001 0.000 0.238 49 G C 0.279 175.165 174.900 -0.023 0.000 1.039 49 G CA 0.416 45.491 45.100 -0.042 0.000 0.759 49 G HN 1.552 nan 8.290 nan 0.000 0.501 50 A N -0.458 122.341 122.820 -0.036 0.000 2.288 50 A HA 0.768 5.087 4.320 -0.001 0.000 0.328 50 A C 0.224 177.825 177.584 0.029 0.000 1.123 50 A CA -0.456 51.584 52.037 0.004 0.000 0.861 50 A CB 0.761 19.754 19.000 -0.012 0.000 1.272 50 A HN 0.795 nan 8.150 nan 0.000 0.490 51 H N 1.360 120.414 119.070 -0.027 0.000 2.819 51 H HA 0.329 4.884 4.556 -0.001 0.000 0.303 51 H C 1.303 176.618 175.328 -0.020 0.000 1.058 51 H CA 0.368 56.404 56.048 -0.019 0.000 1.471 51 H CB 1.298 31.053 29.762 -0.012 0.000 1.480 51 H HN 0.723 nan 8.280 nan 0.000 0.517 52 A N 5.277 127.915 122.820 -0.302 0.000 1.870 52 A HA -0.275 4.044 4.320 -0.001 0.000 0.219 52 A C 2.039 179.574 177.584 -0.082 0.000 1.224 52 A CA 2.040 53.966 52.037 -0.185 0.000 0.650 52 A CB -0.395 18.485 19.000 -0.200 0.000 0.836 52 A HN 0.848 nan 8.150 nan 0.000 0.454 53 D N -0.319 120.019 120.400 -0.104 0.000 2.123 53 D HA -0.094 4.545 4.640 -0.001 0.000 0.196 53 D C 2.340 178.740 176.300 0.167 0.000 0.992 53 D CA 1.638 55.687 54.000 0.081 0.000 0.833 53 D CB -0.465 40.424 40.800 0.149 0.000 0.954 53 D HN 0.434 nan 8.370 nan 0.000 0.455 54 S N 0.749 116.648 115.700 0.332 0.000 2.348 54 S HA -0.132 4.338 4.470 -0.001 0.000 0.221 54 S C 1.931 176.591 174.600 0.100 0.000 1.033 54 S CA 0.389 58.698 58.200 0.182 0.000 1.010 54 S CB -0.341 62.950 63.200 0.151 0.000 0.891 54 S HN 0.145 nan 8.310 nan 0.000 0.442 55 L N 2.442 123.713 121.223 0.079 0.000 2.012 55 L HA -0.150 4.189 4.340 -0.001 0.000 0.210 55 L C 1.916 178.779 176.870 -0.013 0.000 1.073 55 L CA 2.079 56.925 54.840 0.011 0.000 0.748 55 L CB -0.948 41.089 42.059 -0.036 0.000 0.891 55 L HN 0.199 nan 8.230 nan 0.000 0.431 56 D N -0.733 119.673 120.400 0.010 0.000 2.133 56 D HA -0.242 4.398 4.640 -0.001 0.000 0.195 56 D C 2.276 178.632 176.300 0.092 0.000 0.997 56 D CA 1.590 55.617 54.000 0.046 0.000 0.840 56 D CB -0.005 40.855 40.800 0.099 0.000 0.947 56 D HN 0.332 nan 8.370 nan 0.000 0.452 57 R N -0.681 119.873 120.500 0.090 0.000 2.096 57 R HA -0.072 4.267 4.340 -0.001 0.000 0.235 57 R C 2.284 178.655 176.300 0.118 0.000 1.127 57 R CA 0.937 57.098 56.100 0.101 0.000 0.968 57 R CB -0.382 29.965 30.300 0.077 0.000 0.861 57 R HN 0.257 nan 8.270 nan 0.000 0.440 58 L N 0.954 122.234 121.223 0.095 0.000 2.027 58 L HA -0.111 4.229 4.340 -0.001 0.000 0.206 58 L C 1.886 178.856 176.870 0.166 0.000 1.074 58 L CA 1.620 56.534 54.840 0.124 0.000 0.745 58 L CB -0.311 41.800 42.059 0.087 0.000 0.898 58 L HN 0.109 nan 8.230 nan 0.000 0.433 59 L N -0.698 120.575 121.223 0.083 0.000 2.012 59 L HA -0.230 4.110 4.340 -0.001 0.000 0.210 59 L C 2.790 179.819 176.870 0.266 0.000 1.073 59 L CA 1.572 56.461 54.840 0.080 0.000 0.748 59 L CB -0.622 41.150 42.059 -0.479 0.000 0.891 59 L HN 0.238 nan 8.230 nan 0.000 0.431 60 R N -1.051 119.611 120.500 0.270 0.000 2.105 60 R HA -0.234 4.106 4.340 -0.001 0.000 0.239 60 R C 2.339 178.767 176.300 0.213 0.000 1.135 60 R CA 1.679 57.943 56.100 0.274 0.000 0.967 60 R CB -0.528 29.903 30.300 0.217 0.000 0.861 60 R HN 0.394 nan 8.270 nan 0.000 0.442 61 H N 0.527 119.670 119.070 0.123 0.000 2.389 61 H HA 0.025 4.581 4.556 -0.001 0.000 0.299 61 H C 1.738 177.112 175.328 0.077 0.000 1.081 61 H CA 1.307 57.404 56.048 0.082 0.000 1.345 61 H CB -0.037 29.759 29.762 0.057 0.000 1.393 61 H HN 0.072 nan 8.280 nan 0.000 0.520 62 L N -0.532 120.683 121.223 -0.013 0.000 2.291 62 L HA -0.075 4.264 4.340 -0.001 0.000 0.214 62 L C 2.231 179.064 176.870 -0.062 0.000 1.120 62 L CA 0.372 55.147 54.840 -0.109 0.000 0.799 62 L CB -0.059 41.993 42.059 -0.012 0.000 0.925 62 L HN 0.217 nan 8.230 nan 0.000 0.446 63 V N 0.044 120.032 119.914 0.123 0.000 2.307 63 V HA -0.245 3.875 4.120 -0.001 0.000 0.245 63 V C 2.739 178.856 176.094 0.038 0.000 1.045 63 V CA 1.752 64.149 62.300 0.162 0.000 1.024 63 V CB -0.667 31.298 31.823 0.237 0.000 0.651 63 V HN 0.473 nan 8.190 nan 0.000 0.449 64 A N -0.170 122.644 122.820 -0.011 0.000 1.940 64 A HA -0.169 4.151 4.320 -0.001 0.000 0.219 64 A C 2.345 179.867 177.584 -0.103 0.000 1.176 64 A CA 2.061 54.070 52.037 -0.047 0.000 0.631 64 A CB -0.675 18.296 19.000 -0.049 0.000 0.814 64 A HN 0.354 nan 8.150 nan 0.000 0.446 65 V N -1.079 118.713 119.914 -0.204 0.000 2.626 65 V HA 0.100 4.220 4.120 -0.001 0.000 0.252 65 V C 1.852 177.871 176.094 -0.125 0.000 1.067 65 V CA 1.624 63.804 62.300 -0.200 0.000 1.081 65 V CB -0.959 30.698 31.823 -0.276 0.000 0.686 65 V HN 1.249 nan 8.190 nan 0.000 0.468 66 G N -0.883 107.867 108.800 -0.084 0.000 2.141 66 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.164 66 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.164 66 G C 0.384 175.297 174.900 0.021 0.000 1.009 66 G CA 0.229 45.330 45.100 0.002 0.000 0.677 66 G HN 0.394 nan 8.290 nan 0.000 0.508 67 L N -1.421 119.711 121.223 -0.152 0.000 2.537 67 L HA 0.509 4.849 4.340 -0.001 0.000 0.224 67 L C 0.790 177.477 176.870 -0.305 0.000 1.065 67 L CA 0.326 54.971 54.840 -0.325 0.000 0.860 67 L CB 0.034 41.673 42.059 -0.700 0.000 1.086 67 L HN 0.145 nan 8.230 nan 0.000 0.482 68 F N -1.045 118.961 119.950 0.094 0.000 2.679 68 F HA 0.578 5.104 4.527 -0.001 0.000 0.341 68 F C 0.142 176.015 175.800 0.122 0.000 1.095 68 F CA -1.337 56.736 58.000 0.122 0.000 1.004 68 F CB 1.372 40.474 39.000 0.169 0.000 1.388 68 F HN -0.448 nan 8.300 nan 0.000 0.505 69 T N 1.144 115.924 114.554 0.377 0.000 2.912 69 T HA 0.528 4.877 4.350 -0.001 0.000 0.299 69 T C -1.326 173.426 174.700 0.086 0.000 1.052 69 T CA -0.772 61.437 62.100 0.182 0.000 0.996 69 T CB 2.175 71.112 68.868 0.115 0.000 1.070 69 T HN 0.503 nan 8.240 nan 0.000 0.465 70 R N 2.971 123.436 120.500 -0.058 0.000 2.510 70 R HA 0.303 4.642 4.340 -0.001 0.000 0.294 70 R C -1.340 174.842 176.300 -0.197 0.000 1.056 70 R CA -0.548 55.358 56.100 -0.324 0.000 0.918 70 R CB 1.216 31.222 30.300 -0.489 0.000 1.187 70 R HN 0.869 nan 8.270 nan 0.000 0.437 71 D N 2.779 123.066 120.400 -0.189 0.000 2.432 71 D HA 0.150 4.790 4.640 -0.001 0.000 0.258 71 D C 1.063 177.297 176.300 -0.110 0.000 1.146 71 D CA -0.056 53.878 54.000 -0.110 0.000 1.015 71 D CB 0.823 41.578 40.800 -0.076 0.000 1.107 71 D HN 0.558 nan 8.370 nan 0.000 0.529 72 G N -0.423 108.336 108.800 -0.068 0.000 2.507 72 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.221 72 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.221 72 G C 1.203 176.069 174.900 -0.057 0.000 1.119 72 G CA 0.859 45.927 45.100 -0.054 0.000 0.751 72 G HN 0.441 nan 8.290 nan 0.000 0.574 73 Q N -0.611 119.152 119.800 -0.062 0.000 2.320 73 Q HA 0.347 4.687 4.340 -0.001 0.000 0.201 73 Q C 1.628 177.586 176.000 -0.069 0.000 0.910 73 Q CA 0.487 56.259 55.803 -0.052 0.000 0.946 73 Q CB 0.142 28.857 28.738 -0.038 0.000 1.062 73 Q HN 0.537 nan 8.270 nan 0.000 0.503 74 G N -0.659 108.066 108.800 -0.126 0.000 2.136 74 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.242 74 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.242 74 G C -0.153 174.607 174.900 -0.233 0.000 0.989 74 G CA 0.178 45.162 45.100 -0.193 0.000 0.682 74 G HN 0.204 nan 8.290 nan 0.000 0.522 75 V N 1.277 121.081 119.914 -0.184 0.000 2.405 75 V HA 0.397 4.516 4.120 -0.001 0.000 0.264 75 V C 0.556 176.549 176.094 -0.169 0.000 1.048 75 V CA -0.505 61.734 62.300 -0.102 0.000 0.966 75 V CB 0.020 31.811 31.823 -0.054 0.000 1.015 75 V HN 0.259 nan 8.190 nan 0.000 0.477 76 Y N 2.970 123.254 120.300 -0.027 0.000 2.301 76 Y HA 0.639 5.189 4.550 -0.001 0.000 0.325 76 Y C 0.922 176.801 175.900 -0.036 0.000 1.203 76 Y CA 0.402 58.476 58.100 -0.044 0.000 1.255 76 Y CB 1.638 40.023 38.460 -0.125 0.000 1.232 76 Y HN 0.708 nan 8.280 nan 0.000 0.501 77 G N 2.074 110.965 108.800 0.152 0.000 2.672 77 G HA2 0.615 4.575 3.960 -0.001 0.000 0.292 77 G HA3 0.615 4.575 3.960 -0.001 0.000 0.292 77 G C -1.823 173.191 174.900 0.190 0.000 1.375 77 G CA -1.044 44.126 45.100 0.117 0.000 0.890 77 G HN 0.526 nan 8.290 nan 0.000 0.476 78 L N 0.919 122.247 121.223 0.176 0.000 2.326 78 L HA 0.409 4.748 4.340 -0.001 0.000 0.278 78 L C 0.950 177.914 176.870 0.158 0.000 1.092 78 L CA -0.577 54.419 54.840 0.259 0.000 0.810 78 L CB 1.478 43.658 42.059 0.202 0.000 1.153 78 L HN 0.404 nan 8.230 nan 0.000 0.439 79 T N 0.596 115.242 114.554 0.153 0.000 2.788 79 T HA -0.013 4.336 4.350 -0.001 0.000 0.280 79 T C 1.176 175.812 174.700 -0.107 0.000 0.984 79 T CA -0.380 61.732 62.100 0.020 0.000 0.972 79 T CB 1.194 70.102 68.868 0.066 0.000 1.039 79 T HN 0.715 nan 8.240 nan 0.000 0.530 80 E N 0.160 120.150 120.200 -0.350 0.000 2.118 80 E HA -0.147 4.203 4.350 -0.001 0.000 0.195 80 E C 1.420 177.768 176.600 -0.420 0.000 0.992 80 E CA 1.572 57.694 56.400 -0.464 0.000 0.804 80 E CB -0.094 29.147 29.700 -0.765 0.000 0.741 80 E HN 0.661 nan 8.360 nan 0.000 0.458 81 F N -0.027 119.916 119.950 -0.012 0.000 2.293 81 F HA 0.153 4.680 4.527 -0.001 0.000 0.297 81 F C 2.453 178.202 175.800 -0.086 0.000 1.089 81 F CA 0.869 58.839 58.000 -0.051 0.000 1.377 81 F CB -0.889 38.074 39.000 -0.062 0.000 1.051 81 F HN 0.055 nan 8.300 nan 0.000 0.511 82 G N -0.098 108.735 108.800 0.055 0.000 2.559 82 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.216 82 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.216 82 G C 1.566 176.490 174.900 0.041 0.000 1.126 82 G CA 0.382 45.489 45.100 0.012 0.000 0.778 82 G HN 0.189 nan 8.290 nan 0.000 0.543 83 E N 0.895 121.095 120.200 0.000 0.000 2.110 83 E HA -0.143 4.207 4.350 -0.001 0.000 0.193 83 E C 2.418 178.899 176.600 -0.199 0.000 0.988 83 E CA 0.699 57.093 56.400 -0.010 0.000 0.804 83 E CB -0.311 29.412 29.700 0.038 0.000 0.745 83 E HN 0.570 nan 8.360 nan 0.000 0.458 84 Q N 0.001 119.559 119.800 -0.403 0.000 2.508 84 Q HA -0.047 4.293 4.340 -0.001 0.000 0.214 84 Q C 1.940 177.811 176.000 -0.216 0.000 0.979 84 Q CA 0.391 55.803 55.803 -0.652 0.000 0.911 84 Q CB -0.040 28.480 28.738 -0.365 0.000 0.969 84 Q HN 0.273 nan 8.270 nan 0.000 0.504 85 L N -0.228 120.955 121.223 -0.067 0.000 2.529 85 L HA 0.061 4.400 4.340 -0.001 0.000 0.223 85 L C 0.659 177.577 176.870 0.079 0.000 1.113 85 L CA 0.012 54.877 54.840 0.041 0.000 0.861 85 L CB 0.234 42.351 42.059 0.096 0.000 1.012 85 L HN 0.040 nan 8.230 nan 0.000 0.461 86 R N 0.400 120.945 120.500 0.075 0.000 2.537 86 R HA -0.074 4.266 4.340 -0.001 0.000 0.280 86 R C 0.658 177.025 176.300 0.111 0.000 1.058 86 R CA -0.105 56.052 56.100 0.095 0.000 1.057 86 R CB 0.635 31.002 30.300 0.111 0.000 0.973 86 R HN -0.072 nan 8.270 nan 0.000 0.438 87 D N 1.524 121.970 120.400 0.076 0.000 2.310 87 D HA -0.142 4.498 4.640 -0.001 0.000 0.212 87 D C 0.681 177.029 176.300 0.081 0.000 0.965 87 D CA 1.207 55.252 54.000 0.074 0.000 0.879 87 D CB 0.194 41.013 40.800 0.033 0.000 0.921 87 D HN 0.629 nan 8.370 nan 0.000 0.510 88 D N -2.328 118.124 120.400 0.087 0.000 2.369 88 D HA 0.011 4.651 4.640 -0.001 0.000 0.211 88 D C 0.527 176.887 176.300 0.099 0.000 1.077 88 D CA -0.364 53.678 54.000 0.071 0.000 0.842 88 D CB -0.458 40.370 40.800 0.046 0.000 0.947 88 D HN 0.202 nan 8.370 nan 0.000 0.509 89 H N -0.074 119.025 119.070 0.049 0.000 2.771 89 H HA 0.452 5.008 4.556 -0.001 0.000 0.364 89 H C 1.553 176.917 175.328 0.060 0.000 1.133 89 H CA 0.517 56.600 56.048 0.057 0.000 1.423 89 H CB 1.398 31.205 29.762 0.075 0.000 1.425 89 H HN 0.004 nan 8.280 nan 0.000 0.606 90 A N 4.248 126.774 122.820 -0.491 0.000 1.883 90 A HA -0.201 4.119 4.320 -0.001 0.000 0.217 90 A C 2.374 179.958 177.584 0.001 0.000 1.186 90 A CA 1.909 53.803 52.037 -0.238 0.000 0.624 90 A CB -1.410 17.410 19.000 -0.301 0.000 0.822 90 A HN 0.854 nan 8.150 nan 0.000 0.444 91 A N -1.411 121.509 122.820 0.166 0.000 2.172 91 A HA 0.328 4.647 4.320 -0.001 0.000 0.216 91 A C 1.959 179.780 177.584 0.395 0.000 1.154 91 A CA 1.397 53.620 52.037 0.311 0.000 0.701 91 A CB -1.353 17.863 19.000 0.360 0.000 0.789 91 A HN 2.013 nan 8.150 nan 0.000 0.465 92 G N -0.392 108.618 108.800 0.350 0.000 2.341 92 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.292 92 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.292 92 G C 0.795 176.009 174.900 0.523 0.000 1.021 92 G CA 1.141 46.464 45.100 0.370 0.000 0.905 92 G HN 0.621 nan 8.290 nan 0.000 0.508 93 K N -0.716 119.916 120.400 0.388 0.000 2.062 93 K HA 0.065 4.384 4.320 -0.001 0.000 0.205 93 K C 2.598 179.402 176.600 0.339 0.000 1.051 93 K CA 0.852 57.343 56.287 0.340 0.000 0.941 93 K CB -0.135 32.467 32.500 0.171 0.000 0.719 93 K HN 0.320 nan 8.250 nan 0.000 0.440 94 R N 2.233 122.874 120.500 0.235 0.000 2.134 94 R HA -0.254 4.085 4.340 -0.001 0.000 0.248 94 R C 2.032 178.449 176.300 0.194 0.000 1.143 94 R CA 2.404 58.614 56.100 0.183 0.000 0.957 94 R CB -0.213 30.168 30.300 0.135 0.000 0.867 94 R HN 0.247 nan 8.270 nan 0.000 0.441 95 K N -1.339 119.177 120.400 0.193 0.000 2.280 95 K HA -0.163 4.157 4.320 -0.001 0.000 0.202 95 K C 1.653 178.295 176.600 0.070 0.000 1.047 95 K CA 1.644 57.988 56.287 0.094 0.000 0.942 95 K CB -0.393 32.120 32.500 0.021 0.000 0.739 95 K HN 0.285 nan 8.250 nan 0.000 0.457 96 W N 1.399 122.774 121.300 0.126 0.000 2.584 96 W HA 0.144 4.804 4.660 -0.001 0.000 0.264 96 W C 1.589 178.177 176.519 0.114 0.000 1.264 96 W CA 0.346 57.764 57.345 0.121 0.000 1.306 96 W CB 0.076 29.592 29.460 0.093 0.000 1.110 96 W HN -0.047 nan 8.180 nan 0.000 0.606 97 L N -0.819 120.581 121.223 0.295 0.000 2.513 97 L HA 0.080 4.420 4.340 -0.001 0.000 0.222 97 L C 0.761 177.724 176.870 0.154 0.000 1.096 97 L CA 0.024 54.988 54.840 0.206 0.000 0.857 97 L CB -0.531 41.625 42.059 0.162 0.000 1.026 97 L HN -0.264 nan 8.230 nan 0.000 0.469 98 D N 1.367 121.847 120.400 0.134 0.000 2.451 98 D HA -0.057 4.582 4.640 -0.001 0.000 0.254 98 D C 1.061 177.416 176.300 0.092 0.000 1.204 98 D CA 0.376 54.434 54.000 0.097 0.000 0.896 98 D CB 1.111 41.955 40.800 0.074 0.000 1.136 98 D HN 0.115 nan 8.370 nan 0.000 0.499 99 M N 3.167 122.817 119.600 0.083 0.000 2.629 99 M HA -0.143 4.337 4.480 -0.001 0.000 0.257 99 M C 1.182 177.514 176.300 0.054 0.000 1.071 99 M CA 0.595 55.942 55.300 0.077 0.000 1.077 99 M CB 0.039 32.681 32.600 0.069 0.000 1.423 99 M HN 0.302 nan 8.290 nan 0.000 0.508 100 N N -0.208 118.518 118.700 0.044 0.000 2.409 100 N HA 0.007 4.746 4.740 -0.001 0.000 0.174 100 N C 0.820 176.341 175.510 0.018 0.000 1.037 100 N CA 0.451 53.515 53.050 0.023 0.000 0.898 100 N CB 0.037 38.536 38.487 0.020 0.000 1.010 100 N HN 0.311 nan 8.380 nan 0.000 0.445 101 S N 0.328 116.049 115.700 0.035 0.000 2.600 101 S HA 0.413 4.882 4.470 -0.001 0.000 0.265 101 S C 1.478 176.122 174.600 0.072 0.000 1.325 101 S CA -0.143 58.079 58.200 0.035 0.000 1.002 101 S CB 1.579 64.784 63.200 0.009 0.000 0.921 101 S HN 0.235 nan 8.310 nan 0.000 0.554 102 A N 1.653 124.541 122.820 0.112 0.000 1.908 102 A HA -0.023 4.296 4.320 -0.001 0.000 0.218 102 A C 2.154 179.932 177.584 0.322 0.000 1.181 102 A CA 1.818 53.959 52.037 0.173 0.000 0.627 102 A CB -1.309 17.832 19.000 0.235 0.000 0.818 102 A HN 0.839 nan 8.150 nan 0.000 0.445 103 V N -0.393 119.731 119.914 0.351 0.000 2.453 103 V HA -0.095 4.025 4.120 -0.001 0.000 0.247 103 V C 2.709 179.011 176.094 0.346 0.000 1.048 103 V CA 1.724 64.281 62.300 0.428 0.000 1.049 103 V CB -1.151 30.926 31.823 0.424 0.000 0.672 103 V HN 0.619 nan 8.190 nan 0.000 0.457 104 G N -0.445 108.499 108.800 0.239 0.000 2.484 104 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.218 104 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.218 104 G C 1.697 176.698 174.900 0.168 0.000 1.130 104 G CA 0.718 45.940 45.100 0.204 0.000 0.784 104 G HN 0.464 nan 8.290 nan 0.000 0.543 105 R N -0.151 120.434 120.500 0.141 0.000 2.090 105 R HA 0.144 4.483 4.340 -0.001 0.000 0.219 105 R C 2.657 179.027 176.300 0.117 0.000 1.100 105 R CA 1.191 57.342 56.100 0.084 0.000 0.991 105 R CB -0.500 29.773 30.300 -0.046 0.000 0.893 105 R HN 0.192 nan 8.270 nan 0.000 0.443 106 G N 0.297 109.177 108.800 0.133 0.000 2.408 106 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.217 106 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.217 106 G C 0.813 175.621 174.900 -0.152 0.000 1.150 106 G CA 0.885 45.927 45.100 -0.097 0.000 0.776 106 G HN 0.294 nan 8.290 nan 0.000 0.542 107 D N 0.454 120.967 120.400 0.187 0.000 2.182 107 D HA -0.063 4.577 4.640 -0.001 0.000 0.201 107 D C 2.470 178.927 176.300 0.262 0.000 0.986 107 D CA 0.361 54.565 54.000 0.341 0.000 0.847 107 D CB -0.171 40.867 40.800 0.398 0.000 0.942 107 D HN 0.293 nan 8.370 nan 0.000 0.467 108 L N -0.326 120.990 121.223 0.155 0.000 2.456 108 L HA 0.000 4.340 4.340 -0.001 0.000 0.224 108 L C 2.291 179.150 176.870 -0.019 0.000 1.148 108 L CA 0.683 55.578 54.840 0.092 0.000 0.825 108 L CB -0.479 41.626 42.059 0.077 0.000 0.937 108 L HN 0.077 nan 8.230 nan 0.000 0.450 109 G N -0.549 108.195 108.800 -0.093 0.000 2.509 109 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.218 109 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.218 109 G C 1.358 176.155 174.900 -0.172 0.000 1.124 109 G CA 0.032 44.987 45.100 -0.241 0.000 0.776 109 G HN 0.267 nan 8.290 nan 0.000 0.547 110 F N 0.083 120.011 119.950 -0.037 0.000 2.307 110 F HA -0.062 4.464 4.527 -0.001 0.000 0.301 110 F C 2.539 178.315 175.800 -0.040 0.000 1.076 110 F CA 0.438 58.427 58.000 -0.018 0.000 1.383 110 F CB 0.073 39.075 39.000 0.004 0.000 1.055 110 F HN 0.068 nan 8.300 nan 0.000 0.526 111 V N 0.018 119.992 119.914 0.101 0.000 3.330 111 V HA -0.163 3.957 4.120 -0.001 0.000 0.273 111 V C 1.024 177.112 176.094 -0.010 0.000 1.179 111 V CA 1.509 63.825 62.300 0.027 0.000 1.174 111 V CB -0.440 31.365 31.823 -0.030 0.000 0.794 111 V HN 0.209 nan 8.190 nan 0.000 0.527 112 E N -0.899 119.288 120.200 -0.021 0.000 2.734 112 E HA 0.193 4.542 4.350 -0.001 0.000 0.211 112 E C 1.546 178.166 176.600 0.034 0.000 0.991 112 E CA -0.238 56.146 56.400 -0.026 0.000 1.065 112 E CB 0.550 30.188 29.700 -0.103 0.000 1.047 112 E HN 0.467 nan 8.360 nan 0.000 0.470 113 L N 0.735 122.001 121.223 0.073 0.000 2.079 113 L HA -0.230 4.110 4.340 -0.001 0.000 0.210 113 L C 2.141 179.054 176.870 0.073 0.000 1.081 113 L CA 1.530 56.431 54.840 0.102 0.000 0.752 113 L CB -0.193 41.974 42.059 0.181 0.000 0.896 113 L HN 0.155 nan 8.230 nan 0.000 0.433 114 A N -0.944 121.912 122.820 0.060 0.000 1.927 114 A HA -0.337 3.983 4.320 -0.001 0.000 0.220 114 A C 2.221 179.829 177.584 0.040 0.000 1.185 114 A CA 2.059 54.120 52.037 0.040 0.000 0.639 114 A CB -1.098 17.922 19.000 0.033 0.000 0.820 114 A HN 0.664 nan 8.150 nan 0.000 0.451 115 H N -0.079 118.982 119.070 -0.015 0.000 2.353 115 H HA -0.083 4.473 4.556 -0.001 0.000 0.300 115 H C 2.165 177.487 175.328 -0.010 0.000 1.090 115 H CA 1.863 57.900 56.048 -0.018 0.000 1.327 115 H CB 0.020 29.763 29.762 -0.032 0.000 1.383 115 H HN 0.460 nan 8.280 nan 0.000 0.508 116 S N 0.655 116.355 115.700 -0.000 0.000 2.355 116 S HA -0.078 4.392 4.470 -0.001 0.000 0.222 116 S C 2.277 176.835 174.600 -0.070 0.000 1.031 116 S CA 0.889 59.065 58.200 -0.040 0.000 0.993 116 S CB -0.030 63.184 63.200 0.023 0.000 0.859 116 S HN 0.322 nan 8.310 nan 0.000 0.453 117 I N 1.887 122.437 120.570 -0.033 0.000 2.361 117 I HA -0.114 4.055 4.170 -0.001 0.000 0.251 117 I C 2.299 178.383 176.117 -0.055 0.000 1.133 117 I CA 1.354 62.638 61.300 -0.026 0.000 1.413 117 I CB -1.120 36.879 38.000 -0.002 0.000 1.073 117 I HN 0.276 nan 8.210 nan 0.000 0.424 118 R N 0.165 120.608 120.500 -0.095 0.000 2.066 118 R HA -0.054 4.286 4.340 -0.001 0.000 0.224 118 R C 2.236 178.454 176.300 -0.135 0.000 1.122 118 R CA 1.869 57.908 56.100 -0.102 0.000 0.974 118 R CB -0.437 29.802 30.300 -0.102 0.000 0.871 118 R HN 0.496 nan 8.270 nan 0.000 0.435 119 T N -3.546 110.861 114.554 -0.245 0.000 3.037 119 T HA 0.165 4.515 4.350 -0.001 0.000 0.252 119 T C 1.445 176.071 174.700 -0.123 0.000 1.073 119 T CA 0.779 62.748 62.100 -0.219 0.000 1.091 119 T CB 0.744 69.379 68.868 -0.388 0.000 0.935 119 T HN 0.399 nan 8.240 nan 0.000 0.488 120 G N 0.937 109.673 108.800 -0.106 0.000 2.179 120 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.260 120 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.260 120 G C -0.054 174.846 174.900 0.000 0.000 0.977 120 G CA 0.087 45.168 45.100 -0.032 0.000 0.641 120 G HN 0.659 nan 8.290 nan 0.000 0.533 121 Q N 0.651 120.440 119.800 -0.018 0.000 2.205 121 Q HA 0.460 4.799 4.340 -0.001 0.000 0.249 121 Q C -2.160 173.914 176.000 0.125 0.000 0.948 121 Q CA -1.808 54.044 55.803 0.082 0.000 0.895 121 Q CB 1.706 30.543 28.738 0.164 0.000 1.249 121 Q HN 0.311 nan 8.270 nan 0.000 0.458 122 P HA 0.007 nan 4.420 nan 0.000 0.269 122 P C -0.603 176.754 177.300 0.094 0.000 1.215 122 P CA 0.275 63.414 63.100 0.065 0.000 0.780 122 P CB 0.771 32.492 31.700 0.035 0.000 0.898 123 A N 2.139 124.967 122.820 0.013 0.000 2.063 123 A HA -0.081 4.239 4.320 -0.001 0.000 0.211 123 A C 2.071 179.592 177.584 -0.106 0.000 1.177 123 A CA 0.288 52.306 52.037 -0.033 0.000 0.759 123 A CB -1.423 17.537 19.000 -0.066 0.000 0.857 123 A HN 0.558 nan 8.150 nan 0.000 0.468 124 Y N 1.884 122.042 120.300 -0.237 0.000 2.102 124 Y HA -0.210 4.339 4.550 -0.001 0.000 0.280 124 Y C -0.833 175.011 175.900 -0.094 0.000 1.178 124 Y CA 2.939 60.916 58.100 -0.204 0.000 1.146 124 Y CB -1.063 37.210 38.460 -0.311 0.000 0.968 124 Y HN 0.293 nan 8.280 nan 0.000 0.504 125 P HA -0.179 nan 4.420 nan 0.000 0.216 125 P C 1.945 179.173 177.300 -0.119 0.000 1.153 125 P CA 2.042 65.171 63.100 0.049 0.000 0.848 125 P CB -0.072 31.656 31.700 0.048 0.000 0.787 126 V N 0.660 120.447 119.914 -0.213 0.000 2.282 126 V HA -0.278 3.841 4.120 -0.001 0.000 0.249 126 V C 2.687 178.601 176.094 -0.300 0.000 1.057 126 V CA 2.420 64.547 62.300 -0.288 0.000 1.032 126 V CB -1.127 30.474 31.823 -0.370 0.000 0.645 126 V HN 0.154 nan 8.190 nan 0.000 0.447 127 R N -1.057 119.190 120.500 -0.421 0.000 2.127 127 R HA -0.068 4.271 4.340 -0.001 0.000 0.217 127 R C 1.868 177.721 176.300 -0.746 0.000 1.074 127 R CA 1.455 57.175 56.100 -0.633 0.000 0.991 127 R CB -0.168 29.602 30.300 -0.884 0.000 0.895 127 R HN 0.556 nan 8.270 nan 0.000 0.450 128 Y N -0.743 119.351 120.300 -0.343 0.000 2.481 128 Y HA 0.370 4.919 4.550 -0.001 0.000 0.247 128 Y C 1.165 176.981 175.900 -0.140 0.000 1.151 128 Y CA -0.008 57.922 58.100 -0.284 0.000 1.238 128 Y CB 1.459 39.645 38.460 -0.457 0.000 1.179 128 Y HN 0.335 nan 8.280 nan 0.000 0.524 129 G N 1.255 110.046 108.800 -0.015 0.000 2.179 129 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.257 129 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.257 129 G C 0.151 175.080 174.900 0.049 0.000 1.010 129 G CA 0.878 45.980 45.100 0.003 0.000 0.736 129 G HN 0.474 nan 8.290 nan 0.000 0.513 130 T N -1.575 113.041 114.554 0.103 0.000 2.843 130 T HA 0.596 4.946 4.350 -0.001 0.000 0.337 130 T C 0.426 175.243 174.700 0.195 0.000 1.754 130 T CA 0.959 63.132 62.100 0.121 0.000 1.052 130 T CB 0.597 69.523 68.868 0.096 0.000 1.588 130 T HN 1.665 nan 8.240 nan 0.000 0.493 131 S N 1.844 117.629 115.700 0.142 0.000 2.596 131 S HA 0.345 4.814 4.470 -0.001 0.000 0.260 131 S C 1.139 175.730 174.600 -0.015 0.000 1.336 131 S CA -0.327 57.938 58.200 0.109 0.000 0.993 131 S CB 0.117 63.395 63.200 0.131 0.000 0.923 131 S HN 0.664 nan 8.310 nan 0.000 0.567 132 F N 0.394 120.015 119.950 -0.549 0.000 2.113 132 F HA 0.073 4.599 4.527 -0.001 0.000 0.297 132 F C 1.805 177.268 175.800 -0.562 0.000 1.103 132 F CA 0.926 58.308 58.000 -1.030 0.000 1.248 132 F CB -0.563 37.598 39.000 -1.398 0.000 0.999 132 F HN 0.715 nan 8.300 nan 0.000 0.475 133 W N 0.678 121.958 121.300 -0.032 0.000 2.388 133 W HA -0.114 4.546 4.660 -0.001 0.000 0.294 133 W C 2.405 178.873 176.519 -0.084 0.000 1.212 133 W CA 0.941 58.247 57.345 -0.065 0.000 1.271 133 W CB -0.495 29.028 29.460 0.105 0.000 1.126 133 W HN 0.031 nan 8.180 nan 0.000 0.535 134 E N 0.243 120.542 120.200 0.164 0.000 2.077 134 E HA -0.227 4.123 4.350 -0.001 0.000 0.193 134 E C 1.634 178.240 176.600 0.010 0.000 0.989 134 E CA 1.470 57.928 56.400 0.096 0.000 0.800 134 E CB -0.230 29.528 29.700 0.096 0.000 0.746 134 E HN 0.109 nan 8.360 nan 0.000 0.452 135 D N 0.522 120.883 120.400 -0.065 0.000 2.092 135 D HA -0.138 4.502 4.640 -0.001 0.000 0.193 135 D C 1.943 178.139 176.300 -0.173 0.000 0.994 135 D CA 0.913 54.838 54.000 -0.124 0.000 0.828 135 D CB -0.075 40.624 40.800 -0.169 0.000 0.963 135 D HN 0.094 nan 8.370 nan 0.000 0.450 136 L N -0.265 120.794 121.223 -0.273 0.000 2.131 136 L HA -0.042 4.298 4.340 -0.001 0.000 0.210 136 L C 2.470 179.308 176.870 -0.053 0.000 1.092 136 L CA 1.236 55.955 54.840 -0.201 0.000 0.759 136 L CB -0.707 41.215 42.059 -0.229 0.000 0.903 136 L HN 0.109 nan 8.230 nan 0.000 0.435 137 G N -0.548 108.250 108.800 -0.004 0.000 2.471 137 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.219 137 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.219 137 G C 1.666 176.568 174.900 0.002 0.000 1.125 137 G CA 0.967 46.079 45.100 0.020 0.000 0.775 137 G HN 0.510 nan 8.290 nan 0.000 0.548 138 S N -1.606 114.086 115.700 -0.013 0.000 2.524 138 S HA 0.150 4.619 4.470 -0.001 0.000 0.215 138 S C 0.240 174.826 174.600 -0.023 0.000 0.986 138 S CA -0.055 58.138 58.200 -0.012 0.000 0.911 138 S CB 0.524 63.719 63.200 -0.009 0.000 0.805 138 S HN 0.089 nan 8.310 nan 0.000 0.501 139 D N 1.808 122.185 120.400 -0.038 0.000 2.408 139 D HA 0.411 5.051 4.640 -0.001 0.000 0.261 139 D C -2.332 173.948 176.300 -0.032 0.000 1.190 139 D CA -2.079 51.897 54.000 -0.041 0.000 0.910 139 D CB 2.025 42.786 40.800 -0.066 0.000 1.097 139 D HN -0.041 nan 8.370 nan 0.000 0.522 140 P HA -0.126 nan 4.420 nan 0.000 0.216 140 P C 1.664 178.962 177.300 -0.003 0.000 1.150 140 P CA 0.485 63.582 63.100 -0.005 0.000 0.837 140 P CB 0.620 32.319 31.700 -0.003 0.000 0.786 141 V N -0.402 119.507 119.914 -0.009 0.000 2.343 141 V HA -0.211 3.909 4.120 -0.001 0.000 0.247 141 V C 2.400 178.490 176.094 -0.006 0.000 1.051 141 V CA 1.451 63.747 62.300 -0.006 0.000 1.036 141 V CB -1.102 30.716 31.823 -0.010 0.000 0.654 141 V HN 0.127 nan 8.190 nan 0.000 0.451 142 L N -0.204 121.004 121.223 -0.024 0.000 2.017 142 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 142 L C 2.697 179.563 176.870 -0.006 0.000 1.073 142 L CA 2.251 57.068 54.840 -0.040 0.000 0.745 142 L CB -0.453 41.547 42.059 -0.099 0.000 0.894 142 L HN 0.464 nan 8.230 nan 0.000 0.432 143 S N -0.700 114.998 115.700 -0.002 0.000 2.383 143 S HA -0.187 4.282 4.470 -0.001 0.000 0.229 143 S C 2.031 176.703 174.600 0.120 0.000 1.030 143 S CA 1.267 59.508 58.200 0.069 0.000 1.002 143 S CB -0.074 63.158 63.200 0.052 0.000 0.829 143 S HN 0.553 nan 8.310 nan 0.000 0.467 144 A N 1.302 124.159 122.820 0.062 0.000 1.877 144 A HA -0.070 4.249 4.320 -0.001 0.000 0.216 144 A C 2.457 180.068 177.584 0.046 0.000 1.186 144 A CA 2.256 54.321 52.037 0.045 0.000 0.620 144 A CB -1.355 17.656 19.000 0.018 0.000 0.822 144 A HN 0.821 nan 8.150 nan 0.000 0.443 145 S N -1.094 114.633 115.700 0.045 0.000 2.370 145 S HA -0.212 4.258 4.470 -0.001 0.000 0.226 145 S C 1.847 176.478 174.600 0.051 0.000 1.033 145 S CA 1.603 59.818 58.200 0.024 0.000 1.011 145 S CB -0.755 62.457 63.200 0.021 0.000 0.852 145 S HN 0.489 nan 8.310 nan 0.000 0.457 146 F N 3.300 123.243 119.950 -0.011 0.000 2.134 146 F HA -0.053 4.474 4.527 -0.000 0.000 0.299 146 F C 1.942 177.781 175.800 0.065 0.000 1.097 146 F CA 1.673 59.701 58.000 0.047 0.000 1.264 146 F CB -0.716 38.358 39.000 0.124 0.000 1.001 146 F HN 0.148 nan 8.300 nan 0.000 0.479 147 D N -0.513 119.901 120.400 0.023 0.000 2.123 147 D HA -0.171 4.468 4.640 -0.001 0.000 0.196 147 D C 2.224 178.473 176.300 -0.086 0.000 0.992 147 D CA 2.111 56.086 54.000 -0.042 0.000 0.833 147 D CB -0.641 40.173 40.800 0.023 0.000 0.954 147 D HN 0.299 nan 8.370 nan 0.000 0.455 148 T N 1.231 115.742 114.554 -0.072 0.000 2.746 148 T HA -0.108 4.242 4.350 -0.001 0.000 0.267 148 T C 1.933 176.578 174.700 -0.092 0.000 1.039 148 T CA 0.388 62.448 62.100 -0.066 0.000 1.142 148 T CB -0.103 68.728 68.868 -0.062 0.000 0.866 148 T HN -0.000 nan 8.240 nan 0.000 0.444 149 L N 0.795 121.878 121.223 -0.233 0.000 2.027 149 L HA 0.094 4.433 4.340 -0.001 0.000 0.206 149 L C 2.405 179.199 176.870 -0.127 0.000 1.074 149 L CA 1.553 56.139 54.840 -0.423 0.000 0.745 149 L CB -0.993 40.578 42.059 -0.814 0.000 0.898 149 L HN 0.246 nan 8.230 nan 0.000 0.433 150 M N -1.662 117.819 119.600 -0.198 0.000 2.229 150 M HA -0.111 4.369 4.480 -0.001 0.000 0.264 150 M C 2.501 178.919 176.300 0.197 0.000 1.063 150 M CA 1.125 56.457 55.300 0.054 0.000 1.114 150 M CB -1.395 31.132 32.600 -0.122 0.000 1.387 150 M HN 0.270 nan 8.290 nan 0.000 0.420 151 S N -0.565 115.181 115.700 0.076 0.000 2.368 151 S HA -0.200 4.270 4.470 -0.001 0.000 0.225 151 S C 1.975 176.660 174.600 0.141 0.000 1.030 151 S CA 1.403 59.648 58.200 0.075 0.000 0.999 151 S CB -0.374 62.843 63.200 0.030 0.000 0.844 151 S HN 0.633 nan 8.310 nan 0.000 0.459 152 H N -0.657 118.467 119.070 0.091 0.000 2.357 152 H HA -0.171 4.385 4.556 -0.001 0.000 0.301 152 H C 2.179 177.625 175.328 0.196 0.000 1.082 152 H CA 1.770 57.917 56.048 0.166 0.000 1.342 152 H CB -0.301 29.625 29.762 0.274 0.000 1.389 152 H HN 0.777 nan 8.280 nan 0.000 0.511 153 H N 0.310 119.527 119.070 0.245 0.000 2.422 153 H HA -0.127 4.428 4.556 -0.001 0.000 0.298 153 H C 2.088 177.342 175.328 -0.123 0.000 1.098 153 H CA 1.722 57.806 56.048 0.060 0.000 1.315 153 H CB -0.507 29.332 29.762 0.129 0.000 1.382 153 H HN 0.359 nan 8.280 nan 0.000 0.523 154 L N 0.394 121.245 121.223 -0.619 0.000 2.017 154 L HA -0.132 4.207 4.340 -0.001 0.000 0.208 154 L C 2.577 179.301 176.870 -0.244 0.000 1.073 154 L CA 1.843 56.316 54.840 -0.612 0.000 0.745 154 L CB -0.451 41.495 42.059 -0.189 0.000 0.894 154 L HN 0.465 nan 8.230 nan 0.000 0.432 155 E N -0.070 120.101 120.200 -0.048 0.000 2.077 155 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 155 E C 2.213 178.827 176.600 0.022 0.000 0.989 155 E CA 0.890 57.311 56.400 0.036 0.000 0.800 155 E CB -0.162 29.616 29.700 0.130 0.000 0.746 155 E HN 0.234 nan 8.360 nan 0.000 0.452 156 L N 1.691 122.932 121.223 0.029 0.000 2.017 156 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 156 L C 1.739 178.579 176.870 -0.051 0.000 1.073 156 L CA 1.833 56.684 54.840 0.019 0.000 0.745 156 L CB -0.532 41.509 42.059 -0.029 0.000 0.894 156 L HN 0.108 nan 8.230 nan 0.000 0.432 157 D N -2.849 117.434 120.400 -0.194 0.000 2.380 157 D HA -0.038 4.601 4.640 -0.001 0.000 0.212 157 D C 1.332 177.585 176.300 -0.077 0.000 1.021 157 D CA 0.430 54.316 54.000 -0.189 0.000 0.884 157 D CB 0.142 40.825 40.800 -0.195 0.000 1.001 157 D HN 0.257 nan 8.370 nan 0.000 0.506 158 Y N 2.023 122.247 120.300 -0.127 0.000 2.495 158 Y HA 0.138 4.688 4.550 -0.001 0.000 0.293 158 Y C 0.515 176.357 175.900 -0.097 0.000 1.186 158 Y CA -0.921 57.120 58.100 -0.097 0.000 1.266 158 Y CB -1.239 37.167 38.460 -0.091 0.000 1.101 158 Y HN -0.239 nan 8.280 nan 0.000 0.517 159 T N -0.313 114.236 114.554 -0.009 0.000 2.750 159 T HA 0.271 4.621 4.350 -0.001 0.000 0.277 159 T C 1.476 176.160 174.700 -0.026 0.000 0.996 159 T CA 0.952 63.024 62.100 -0.046 0.000 1.195 159 T CB 0.018 68.807 68.868 -0.132 0.000 0.963 159 T HN 0.710 nan 8.240 nan 0.000 0.516 160 G N 2.535 111.338 108.800 0.005 0.000 2.176 160 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.253 160 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.253 160 G C 0.728 175.665 174.900 0.063 0.000 0.979 160 G CA 0.150 45.263 45.100 0.022 0.000 0.641 160 G HN 0.792 nan 8.290 nan 0.000 0.530 161 I N 1.348 121.962 120.570 0.073 0.000 2.300 161 I HA -0.018 4.152 4.170 -0.001 0.000 0.252 161 I C 2.788 179.052 176.117 0.245 0.000 1.119 161 I CA 2.610 63.981 61.300 0.119 0.000 1.384 161 I CB -0.507 37.510 38.000 0.029 0.000 1.062 161 I HN 0.640 nan 8.210 nan 0.000 0.426 162 A N 0.454 123.362 122.820 0.146 0.000 1.859 162 A HA -0.204 4.116 4.320 -0.001 0.000 0.217 162 A C 2.473 180.293 177.584 0.393 0.000 1.198 162 A CA 2.529 54.684 52.037 0.197 0.000 0.629 162 A CB -1.427 17.600 19.000 0.045 0.000 0.830 162 A HN 0.579 nan 8.150 nan 0.000 0.446 163 A N -1.270 121.685 122.820 0.225 0.000 2.021 163 A HA 0.050 4.369 4.320 -0.001 0.000 0.216 163 A C 1.822 179.496 177.584 0.150 0.000 1.163 163 A CA 1.141 53.290 52.037 0.186 0.000 0.676 163 A CB -0.200 18.853 19.000 0.090 0.000 0.818 163 A HN 0.333 nan 8.150 nan 0.000 0.453 164 K N -1.331 119.157 120.400 0.146 0.000 2.362 164 K HA -0.098 4.221 4.320 -0.001 0.000 0.202 164 K C -0.046 176.562 176.600 0.014 0.000 1.045 164 K CA 0.795 57.134 56.287 0.086 0.000 0.936 164 K CB -0.580 31.974 32.500 0.089 0.000 0.747 164 K HN 0.642 nan 8.250 nan 0.000 0.467 165 Y N -0.463 119.737 120.300 -0.165 0.000 2.615 165 Y HA 0.242 4.792 4.550 -0.001 0.000 0.341 165 Y C -1.365 174.259 175.900 -0.461 0.000 1.089 165 Y CA -1.923 55.871 58.100 -0.510 0.000 1.049 165 Y CB 1.851 39.747 38.460 -0.940 0.000 1.296 165 Y HN -0.178 nan 8.280 nan 0.000 0.470 166 D N 3.001 122.664 120.400 -1.228 0.000 2.522 166 D HA 0.145 4.785 4.640 -0.001 0.000 0.218 166 D C -0.261 175.732 176.300 -0.511 0.000 1.149 166 D CA -0.027 53.554 54.000 -0.697 0.000 0.981 166 D CB -0.091 40.352 40.800 -0.596 0.000 1.041 166 D HN 0.572 nan 8.370 nan 0.000 0.518 167 W N 2.805 124.027 121.300 -0.130 0.000 2.408 167 W HA 0.005 4.665 4.660 -0.001 0.000 0.311 167 W C 2.503 178.852 176.519 -0.284 0.000 1.190 167 W CA 0.714 57.974 57.345 -0.141 0.000 1.321 167 W CB -0.570 28.709 29.460 -0.302 0.000 1.143 167 W HN 0.441 nan 8.180 nan 0.000 0.501 168 A N 0.985 123.637 122.820 -0.281 0.000 1.971 168 A HA -0.263 4.057 4.320 -0.001 0.000 0.222 168 A C 2.000 179.555 177.584 -0.049 0.000 1.182 168 A CA 2.635 54.578 52.037 -0.156 0.000 0.649 168 A CB -1.383 17.581 19.000 -0.060 0.000 0.818 168 A HN 0.277 nan 8.150 nan 0.000 0.458 169 A N -1.207 121.574 122.820 -0.065 0.000 2.248 169 A HA 0.235 4.554 4.320 -0.001 0.000 0.210 169 A C 1.856 179.433 177.584 -0.012 0.000 1.174 169 A CA 1.098 53.106 52.037 -0.048 0.000 0.750 169 A CB -0.471 18.473 19.000 -0.094 0.000 0.780 169 A HN 0.514 nan 8.150 nan 0.000 0.478 170 L N -2.449 118.785 121.223 0.018 0.000 2.354 170 L HA 0.220 4.559 4.340 -0.001 0.000 0.212 170 L C 2.213 179.109 176.870 0.043 0.000 1.091 170 L CA 0.658 55.525 54.840 0.045 0.000 0.828 170 L CB -0.285 41.827 42.059 0.088 0.000 0.973 170 L HN 0.519 nan 8.230 nan 0.000 0.461 171 G N -0.069 108.753 108.800 0.037 0.000 4.754 171 G HA2 -0.402 3.558 3.960 -0.001 0.000 0.222 171 G HA3 -0.402 3.558 3.960 -0.001 0.000 0.222 171 G C 0.203 175.155 174.900 0.086 0.000 1.377 171 G CA 0.630 45.762 45.100 0.052 0.000 0.942 171 G HN 0.462 nan 8.290 nan 0.000 0.671 172 H N -0.566 118.484 119.070 -0.032 0.000 2.744 172 H HA 0.694 5.249 4.556 -0.001 0.000 0.339 172 H C -0.743 174.527 175.328 -0.097 0.000 1.004 172 H CA 0.067 56.077 56.048 -0.064 0.000 1.257 172 H CB 1.916 31.638 29.762 -0.067 0.000 1.552 172 H HN 0.662 nan 8.280 nan 0.000 0.522 173 V N 6.266 125.865 119.914 -0.526 0.000 2.628 173 V HA 0.576 4.696 4.120 -0.001 0.000 0.306 173 V C -1.177 174.605 176.094 -0.520 0.000 1.045 173 V CA -0.593 61.471 62.300 -0.393 0.000 0.905 173 V CB 1.735 33.456 31.823 -0.170 0.000 0.997 173 V HN 0.624 nan 8.190 nan 0.000 0.436 174 V N 5.532 125.154 119.914 -0.487 0.000 2.328 174 V HA 0.383 4.502 4.120 -0.001 0.000 0.278 174 V C -0.357 175.639 176.094 -0.164 0.000 1.021 174 V CA -0.511 61.577 62.300 -0.354 0.000 0.838 174 V CB 1.452 32.993 31.823 -0.471 0.000 0.999 174 V HN 0.937 nan 8.190 nan 0.000 0.447 175 D N 4.370 124.721 120.400 -0.081 0.000 2.453 175 D HA 0.208 4.847 4.640 -0.001 0.000 0.223 175 D C -0.063 176.271 176.300 0.056 0.000 1.183 175 D CA -0.065 53.929 54.000 -0.010 0.000 0.933 175 D CB 1.065 41.860 40.800 -0.008 0.000 1.038 175 D HN 0.292 nan 8.370 nan 0.000 0.513 176 V N 3.527 123.493 119.914 0.088 0.000 2.421 176 V HA 0.361 4.480 4.120 -0.001 0.000 0.271 176 V C 1.593 177.794 176.094 0.178 0.000 1.031 176 V CA 0.484 62.869 62.300 0.141 0.000 1.032 176 V CB 0.454 32.345 31.823 0.113 0.000 1.009 176 V HN 0.840 nan 8.190 nan 0.000 0.477 177 G N 4.337 113.276 108.800 0.231 0.000 2.149 177 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.235 177 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.235 177 G C 0.811 175.807 174.900 0.159 0.000 1.018 177 G CA 0.011 45.260 45.100 0.248 0.000 0.728 177 G HN 1.299 nan 8.290 nan 0.000 0.508 178 G N -0.010 108.861 108.800 0.118 0.000 2.916 178 G HA2 0.479 4.439 3.960 -0.001 0.000 0.205 178 G HA3 0.479 4.439 3.960 -0.001 0.000 0.205 178 G C 1.754 176.710 174.900 0.093 0.000 1.163 178 G CA 1.374 46.536 45.100 0.103 0.000 0.821 178 G HN 2.011 nan 8.290 nan 0.000 0.515 179 G N 0.416 109.271 108.800 0.092 0.000 2.602 179 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.306 179 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.306 179 G C 1.349 176.259 174.900 0.016 0.000 1.301 179 G CA 0.560 45.703 45.100 0.070 0.000 0.974 179 G HN 0.737 nan 8.290 nan 0.000 0.547 180 S N 1.309 117.003 115.700 -0.010 0.000 2.595 180 S HA 0.304 4.774 4.470 -0.001 0.000 0.235 180 S C 2.023 176.533 174.600 -0.151 0.000 0.974 180 S CA 1.554 59.705 58.200 -0.082 0.000 0.942 180 S CB -0.363 62.796 63.200 -0.068 0.000 0.766 180 S HN 2.520 nan 8.310 nan 0.000 0.536 181 G N 0.826 109.593 108.800 -0.055 0.000 2.147 181 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.244 181 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.244 181 G C 0.808 175.749 174.900 0.068 0.000 1.005 181 G CA 0.237 45.348 45.100 0.018 0.000 0.713 181 G HN 0.641 nan 8.290 nan 0.000 0.515 182 G N -0.004 108.815 108.800 0.031 0.000 2.440 182 G HA2 0.023 3.983 3.960 -0.001 0.000 0.218 182 G HA3 0.023 3.983 3.960 -0.001 0.000 0.218 182 G C 1.715 176.637 174.900 0.037 0.000 1.154 182 G CA 1.664 46.786 45.100 0.036 0.000 0.767 182 G HN 0.949 nan 8.290 nan 0.000 0.552 183 L N -0.009 121.235 121.223 0.035 0.000 2.005 183 L HA 0.149 4.488 4.340 -0.001 0.000 0.207 183 L C 2.572 179.375 176.870 -0.112 0.000 1.072 183 L CA 1.499 56.318 54.840 -0.034 0.000 0.744 183 L CB -0.704 41.331 42.059 -0.040 0.000 0.895 183 L HN 0.183 nan 8.230 nan 0.000 0.433 184 L N -0.975 120.213 121.223 -0.058 0.000 2.042 184 L HA -0.197 4.143 4.340 -0.001 0.000 0.210 184 L C 2.727 179.563 176.870 -0.057 0.000 1.076 184 L CA 2.064 56.843 54.840 -0.101 0.000 0.749 184 L CB -0.856 41.197 42.059 -0.011 0.000 0.893 184 L HN 0.464 nan 8.230 nan 0.000 0.432 185 S N -1.142 114.617 115.700 0.099 0.000 2.400 185 S HA -0.184 4.285 4.470 -0.001 0.000 0.232 185 S C 2.042 176.641 174.600 -0.002 0.000 1.025 185 S CA 1.253 59.522 58.200 0.115 0.000 0.993 185 S CB -0.312 63.002 63.200 0.190 0.000 0.808 185 S HN 0.627 nan 8.310 nan 0.000 0.478 186 A N 0.706 123.501 122.820 -0.043 0.000 1.903 186 A HA 0.212 4.531 4.320 -0.001 0.000 0.213 186 A C 2.005 179.514 177.584 -0.126 0.000 1.185 186 A CA 0.872 52.865 52.037 -0.073 0.000 0.628 186 A CB -0.614 18.345 19.000 -0.068 0.000 0.830 186 A HN 0.487 nan 8.150 nan 0.000 0.446 187 L N 0.012 121.105 121.223 -0.216 0.000 2.017 187 L HA -0.121 4.218 4.340 -0.001 0.000 0.208 187 L C 2.474 179.297 176.870 -0.078 0.000 1.073 187 L CA 1.562 56.239 54.840 -0.271 0.000 0.745 187 L CB -0.860 40.850 42.059 -0.582 0.000 0.894 187 L HN 0.363 nan 8.230 nan 0.000 0.432 188 L N -1.763 119.396 121.223 -0.108 0.000 2.141 188 L HA -0.168 4.171 4.340 -0.001 0.000 0.209 188 L C 2.286 179.128 176.870 -0.047 0.000 1.094 188 L CA 1.208 56.009 54.840 -0.065 0.000 0.763 188 L CB -0.979 41.005 42.059 -0.126 0.000 0.908 188 L HN 0.241 nan 8.230 nan 0.000 0.437 189 T N -0.017 114.502 114.554 -0.060 0.000 2.881 189 T HA -0.085 4.265 4.350 -0.001 0.000 0.270 189 T C 1.624 176.273 174.700 -0.085 0.000 1.068 189 T CA 1.296 63.362 62.100 -0.057 0.000 1.131 189 T CB -0.045 68.796 68.868 -0.046 0.000 0.871 189 T HN 0.435 nan 8.240 nan 0.000 0.479 190 A N 0.146 122.889 122.820 -0.127 0.000 2.345 190 A HA 0.178 4.498 4.320 -0.001 0.000 0.225 190 A C 0.257 177.525 177.584 -0.528 0.000 1.243 190 A CA -0.039 51.831 52.037 -0.278 0.000 0.875 190 A CB 0.146 18.970 19.000 -0.293 0.000 0.929 190 A HN 0.499 nan 8.150 nan 0.000 0.502 191 H N 0.178 119.230 119.070 -0.031 0.000 2.596 191 H HA 0.114 4.670 4.556 -0.001 0.000 0.240 191 H C -0.007 175.309 175.328 -0.019 0.000 1.406 191 H CA -0.475 55.567 56.048 -0.009 0.000 1.504 191 H CB 0.532 30.301 29.762 0.012 0.000 1.688 191 H HN 0.372 nan 8.280 nan 0.000 0.546 192 E N 0.819 121.050 120.200 0.051 0.000 2.200 192 E HA -0.223 4.127 4.350 -0.001 0.000 0.211 192 E C 0.306 176.924 176.600 0.030 0.000 1.048 192 E CA 1.719 58.134 56.400 0.024 0.000 0.851 192 E CB 0.166 29.873 29.700 0.012 0.000 0.747 192 E HN 0.577 nan 8.360 nan 0.000 0.462 193 D N -0.213 120.218 120.400 0.051 0.000 2.340 193 D HA 0.080 4.720 4.640 -0.001 0.000 0.220 193 D C 0.168 176.490 176.300 0.037 0.000 1.039 193 D CA -0.074 53.949 54.000 0.038 0.000 0.866 193 D CB 0.100 40.923 40.800 0.038 0.000 0.913 193 D HN -0.013 nan 8.370 nan 0.000 0.523 194 L N 0.816 122.066 121.223 0.045 0.000 2.375 194 L HA 0.458 4.798 4.340 -0.001 0.000 0.271 194 L C 0.039 176.903 176.870 -0.009 0.000 1.107 194 L CA -0.229 54.623 54.840 0.021 0.000 0.806 194 L CB 1.149 43.221 42.059 0.021 0.000 1.146 194 L HN -0.039 nan 8.230 nan 0.000 0.447 195 S N 2.221 117.919 115.700 -0.002 0.000 2.595 195 S HA 1.028 5.498 4.470 -0.001 0.000 0.281 195 S C -0.529 173.960 174.600 -0.184 0.000 1.117 195 S CA -0.097 58.107 58.200 0.008 0.000 0.873 195 S CB 1.788 65.092 63.200 0.173 0.000 1.108 195 S HN 1.141 nan 8.310 nan 0.000 0.477 196 G N -0.066 108.551 108.800 -0.305 0.000 2.550 196 G HA2 0.667 4.627 3.960 -0.001 0.000 0.293 196 G HA3 0.667 4.627 3.960 -0.001 0.000 0.293 196 G C -1.051 173.666 174.900 -0.305 0.000 1.402 196 G CA -0.040 44.646 45.100 -0.690 0.000 0.784 196 G HN 1.511 nan 8.290 nan 0.000 0.482 197 T N -2.148 112.258 114.554 -0.246 0.000 2.912 197 T HA 0.620 4.970 4.350 -0.001 0.000 0.299 197 T C -0.993 173.718 174.700 0.018 0.000 1.052 197 T CA -0.547 61.542 62.100 -0.018 0.000 0.996 197 T CB 1.721 70.650 68.868 0.102 0.000 1.070 197 T HN 0.855 nan 8.240 nan 0.000 0.465 198 V N 5.046 125.037 119.914 0.128 0.000 2.432 198 V HA 0.476 4.596 4.120 -0.001 0.000 0.275 198 V C -0.062 176.092 176.094 0.100 0.000 1.043 198 V CA -0.926 61.454 62.300 0.134 0.000 0.925 198 V CB 1.176 33.126 31.823 0.212 0.000 0.985 198 V HN 0.839 nan 8.190 nan 0.000 0.466 199 L N 5.631 126.900 121.223 0.078 0.000 2.305 199 L HA 0.731 5.070 4.340 -0.001 0.000 0.284 199 L C -0.887 176.003 176.870 0.033 0.000 1.013 199 L CA 0.487 55.363 54.840 0.059 0.000 0.819 199 L CB 1.203 43.310 42.059 0.081 0.000 1.227 199 L HN 0.785 nan 8.230 nan 0.000 0.417 200 D N 3.108 123.497 120.400 -0.018 0.000 2.725 200 D HA 0.290 4.929 4.640 -0.001 0.000 0.292 200 D C -0.674 175.560 176.300 -0.109 0.000 1.288 200 D CA -0.461 53.494 54.000 -0.074 0.000 0.784 200 D CB 1.747 42.537 40.800 -0.017 0.000 1.308 200 D HN 0.420 nan 8.370 nan 0.000 0.429 201 L N 1.399 122.532 121.223 -0.150 0.000 2.473 201 L HA 0.071 4.410 4.340 -0.001 0.000 0.265 201 L C 2.307 179.142 176.870 -0.058 0.000 1.243 201 L CA 0.116 54.884 54.840 -0.119 0.000 0.822 201 L CB 0.255 42.238 42.059 -0.126 0.000 1.101 201 L HN 0.521 nan 8.230 nan 0.000 0.507 202 Q N 0.684 120.458 119.800 -0.043 0.000 2.135 202 Q HA -0.154 4.186 4.340 -0.001 0.000 0.204 202 Q C 1.632 177.624 176.000 -0.014 0.000 0.981 202 Q CA 1.682 57.468 55.803 -0.028 0.000 0.856 202 Q CB -0.442 28.281 28.738 -0.025 0.000 0.902 202 Q HN 0.913 nan 8.270 nan 0.000 0.425 203 G N 1.968 110.767 108.800 -0.001 0.000 2.484 203 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.215 203 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.215 203 G C -0.798 174.112 174.900 0.016 0.000 1.219 203 G CA 0.886 45.994 45.100 0.014 0.000 0.791 203 G HN 0.411 nan 8.290 nan 0.000 0.550 204 P HA -0.018 nan 4.420 nan 0.000 0.216 204 P C 2.213 179.509 177.300 -0.007 0.000 1.153 204 P CA 2.003 65.118 63.100 0.025 0.000 0.848 204 P CB -0.178 31.554 31.700 0.054 0.000 0.787 205 A N 0.198 123.014 122.820 -0.006 0.000 1.940 205 A HA -0.230 4.090 4.320 -0.001 0.000 0.219 205 A C 2.422 180.004 177.584 -0.004 0.000 1.176 205 A CA 2.511 54.545 52.037 -0.004 0.000 0.631 205 A CB -1.707 17.290 19.000 -0.005 0.000 0.814 205 A HN 0.350 nan 8.150 nan 0.000 0.446 206 S N -0.226 115.470 115.700 -0.007 0.000 2.406 206 S HA 0.149 4.618 4.470 -0.001 0.000 0.228 206 S C 2.021 176.627 174.600 0.011 0.000 1.020 206 S CA 1.207 59.413 58.200 0.009 0.000 0.965 206 S CB -0.461 62.737 63.200 -0.003 0.000 0.798 206 S HN 0.865 nan 8.310 nan 0.000 0.488 207 A N 1.706 124.510 122.820 -0.026 0.000 1.929 207 A HA 0.444 4.764 4.320 -0.001 0.000 0.216 207 A C 2.512 180.003 177.584 -0.154 0.000 1.176 207 A CA 1.401 53.401 52.037 -0.061 0.000 0.628 207 A CB -1.360 17.612 19.000 -0.046 0.000 0.816 207 A HN 0.861 nan 8.150 nan 0.000 0.444 208 A N -0.845 121.855 122.820 -0.200 0.000 1.902 208 A HA -0.161 4.159 4.320 -0.001 0.000 0.217 208 A C 2.017 179.201 177.584 -0.668 0.000 1.181 208 A CA 2.065 53.804 52.037 -0.495 0.000 0.623 208 A CB -0.854 17.944 19.000 -0.336 0.000 0.818 208 A HN 0.718 nan 8.150 nan 0.000 0.443 209 H N -0.376 118.509 119.070 -0.309 0.000 2.321 209 H HA -0.084 4.472 4.556 -0.001 0.000 0.300 209 H C 2.256 177.516 175.328 -0.112 0.000 1.087 209 H CA 1.990 57.967 56.048 -0.119 0.000 1.319 209 H CB -0.146 29.605 29.762 -0.018 0.000 1.379 209 H HN 0.339 nan 8.280 nan 0.000 0.501 210 R N 0.714 121.169 120.500 -0.074 0.000 2.139 210 R HA -0.171 4.169 4.340 -0.001 0.000 0.243 210 R C 2.473 178.685 176.300 -0.147 0.000 1.145 210 R CA 1.803 57.844 56.100 -0.098 0.000 0.976 210 R CB -0.265 30.008 30.300 -0.045 0.000 0.866 210 R HN 0.408 nan 8.270 nan 0.000 0.449 211 R N -0.573 119.788 120.500 -0.232 0.000 2.057 211 R HA -0.108 4.231 4.340 -0.001 0.000 0.229 211 R C 2.122 178.369 176.300 -0.089 0.000 1.136 211 R CA 1.512 57.487 56.100 -0.208 0.000 0.952 211 R CB -0.369 29.741 30.300 -0.317 0.000 0.848 211 R HN 0.095 nan 8.270 nan 0.000 0.430 212 F N 1.212 121.113 119.950 -0.083 0.000 2.161 212 F HA -0.194 4.333 4.527 -0.001 0.000 0.300 212 F C 2.266 177.992 175.800 -0.124 0.000 1.089 212 F CA 0.546 58.490 58.000 -0.093 0.000 1.282 212 F CB -0.908 38.041 39.000 -0.085 0.000 1.010 212 F HN 0.061 nan 8.300 nan 0.000 0.485 213 L N 0.456 121.662 121.223 -0.028 0.000 1.956 213 L HA -0.263 4.076 4.340 -0.001 0.000 0.216 213 L C 2.060 178.913 176.870 -0.029 0.000 1.073 213 L CA 2.193 56.983 54.840 -0.083 0.000 0.762 213 L CB -1.451 40.509 42.059 -0.164 0.000 0.889 213 L HN 0.088 nan 8.230 nan 0.000 0.433 214 D N -1.440 118.942 120.400 -0.031 0.000 2.144 214 D HA -0.153 4.486 4.640 -0.001 0.000 0.199 214 D C 2.030 178.331 176.300 0.002 0.000 0.984 214 D CA 1.360 55.350 54.000 -0.016 0.000 0.834 214 D CB 0.046 40.831 40.800 -0.024 0.000 0.955 214 D HN 0.227 nan 8.370 nan 0.000 0.465 215 T N -1.231 113.338 114.554 0.025 0.000 3.035 215 T HA 0.137 4.486 4.350 -0.001 0.000 0.268 215 T C 1.278 175.995 174.700 0.029 0.000 1.109 215 T CA 1.040 63.163 62.100 0.039 0.000 1.119 215 T CB -0.092 68.829 68.868 0.088 0.000 0.900 215 T HN 0.350 nan 8.240 nan 0.000 0.503 216 G N 0.967 109.782 108.800 0.025 0.000 2.171 216 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.238 216 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.238 216 G C 0.519 175.419 174.900 -0.000 0.000 1.039 216 G CA 0.075 45.179 45.100 0.007 0.000 0.759 216 G HN 0.542 nan 8.290 nan 0.000 0.501 217 L N 0.571 121.801 121.223 0.010 0.000 2.858 217 L HA 0.121 4.461 4.340 -0.001 0.000 0.251 217 L C 2.538 179.344 176.870 -0.107 0.000 1.149 217 L CA 0.826 55.630 54.840 -0.060 0.000 0.955 217 L CB 0.155 42.151 42.059 -0.104 0.000 1.289 217 L HN 0.374 nan 8.230 nan 0.000 0.542 218 S N -0.128 115.555 115.700 -0.029 0.000 2.440 218 S HA -0.168 4.301 4.470 -0.001 0.000 0.240 218 S C 1.984 176.563 174.600 -0.035 0.000 1.014 218 S CA 1.239 59.428 58.200 -0.019 0.000 0.980 218 S CB -0.714 62.486 63.200 -0.001 0.000 0.775 218 S HN 0.495 nan 8.310 nan 0.000 0.499 219 G N 1.348 110.124 108.800 -0.041 0.000 2.448 219 G HA2 -0.028 3.932 3.960 -0.001 0.000 0.218 219 G HA3 -0.028 3.932 3.960 -0.001 0.000 0.218 219 G C 1.646 176.518 174.900 -0.047 0.000 1.135 219 G CA 0.215 45.296 45.100 -0.033 0.000 0.784 219 G HN 0.552 nan 8.290 nan 0.000 0.543 220 R N -0.756 119.691 120.500 -0.087 0.000 2.369 220 R HA 0.456 4.795 4.340 -0.001 0.000 0.210 220 R C 0.537 176.743 176.300 -0.157 0.000 0.881 220 R CA 0.388 56.432 56.100 -0.093 0.000 1.031 220 R CB 0.832 31.076 30.300 -0.094 0.000 1.184 220 R HN 0.229 nan 8.270 nan 0.000 0.581 221 A N 1.841 124.479 122.820 -0.303 0.000 2.331 221 A HA 0.481 4.800 4.320 -0.001 0.000 0.320 221 A C -0.835 176.571 177.584 -0.297 0.000 1.138 221 A CA -0.615 51.100 52.037 -0.538 0.000 0.790 221 A CB 0.844 18.992 19.000 -1.420 0.000 1.206 221 A HN 0.166 nan 8.150 nan 0.000 0.470 222 Q N 0.724 120.476 119.800 -0.080 0.000 2.451 222 Q HA 0.783 5.123 4.340 -0.001 0.000 0.281 222 Q C -0.822 175.319 176.000 0.235 0.000 1.099 222 Q CA -0.986 54.899 55.803 0.137 0.000 0.806 222 Q CB 2.003 30.804 28.738 0.105 0.000 1.419 222 Q HN 1.060 nan 8.270 nan 0.000 0.427 223 V N -1.009 119.066 119.914 0.268 0.000 2.881 223 V HA 0.888 5.008 4.120 -0.001 0.000 0.316 223 V C -0.995 175.159 176.094 0.100 0.000 1.070 223 V CA -0.625 61.796 62.300 0.202 0.000 0.976 223 V CB 1.949 33.886 31.823 0.190 0.000 1.038 223 V HN 0.678 nan 8.190 nan 0.000 0.446 224 V N 3.759 123.714 119.914 0.069 0.000 2.567 224 V HA 0.356 4.476 4.120 -0.001 0.000 0.298 224 V C -0.288 175.814 176.094 0.013 0.000 1.047 224 V CA -0.488 61.833 62.300 0.036 0.000 0.880 224 V CB 1.941 33.793 31.823 0.048 0.000 1.009 224 V HN 0.876 nan 8.190 nan 0.000 0.429 225 V N 4.663 124.572 119.914 -0.010 0.000 2.470 225 V HA 0.824 4.943 4.120 -0.001 0.000 0.276 225 V C 0.832 176.906 176.094 -0.032 0.000 1.040 225 V CA 0.900 63.184 62.300 -0.027 0.000 1.008 225 V CB 0.721 32.524 31.823 -0.034 0.000 0.990 225 V HN 1.119 nan 8.190 nan 0.000 0.477 226 G N 3.083 111.849 108.800 -0.056 0.000 2.387 226 G HA2 0.422 4.382 3.960 -0.001 0.000 0.294 226 G HA3 0.422 4.382 3.960 -0.001 0.000 0.294 226 G C -1.070 173.747 174.900 -0.139 0.000 1.509 226 G CA -0.261 44.799 45.100 -0.066 0.000 0.806 226 G HN 0.693 nan 8.290 nan 0.000 0.546 227 S N -0.563 115.056 115.700 -0.136 0.000 2.537 227 S HA 0.513 4.982 4.470 -0.001 0.000 0.275 227 S C 1.060 175.540 174.600 -0.200 0.000 1.272 227 S CA -0.528 57.523 58.200 -0.250 0.000 1.050 227 S CB 0.173 63.326 63.200 -0.079 0.000 0.961 227 S HN 1.218 nan 8.310 nan 0.000 0.496 228 F N 3.146 122.952 119.950 -0.240 0.000 2.795 228 F HA 0.355 4.882 4.527 -0.001 0.000 0.303 228 F C 0.526 176.055 175.800 -0.452 0.000 1.186 228 F CA -0.840 56.963 58.000 -0.329 0.000 1.415 228 F CB -1.442 37.324 39.000 -0.390 0.000 1.106 228 F HN 0.509 nan 8.300 nan 0.000 0.558 229 F N 0.278 120.299 119.950 0.118 0.000 2.698 229 F HA 0.137 4.664 4.527 -0.001 0.000 0.295 229 F C 1.060 176.853 175.800 -0.012 0.000 1.124 229 F CA -0.203 57.809 58.000 0.022 0.000 1.426 229 F CB 0.049 39.021 39.000 -0.046 0.000 1.120 229 F HN -0.117 nan 8.300 nan 0.000 0.583 230 D N 0.082 120.563 120.400 0.134 0.000 2.437 230 D HA 0.239 4.879 4.640 -0.001 0.000 0.259 230 D C -2.319 174.004 176.300 0.039 0.000 1.118 230 D CA -1.662 52.380 54.000 0.070 0.000 1.017 230 D CB 0.101 40.928 40.800 0.045 0.000 1.120 230 D HN -0.212 nan 8.370 nan 0.000 0.541 231 P HA 0.058 nan 4.420 nan 0.000 0.266 231 P C -0.518 176.797 177.300 0.025 0.000 1.195 231 P CA -0.099 63.009 63.100 0.012 0.000 0.768 231 P CB 0.523 32.229 31.700 0.011 0.000 0.838 232 L N 5.146 126.385 121.223 0.027 0.000 2.365 232 L HA 0.532 4.871 4.340 -0.001 0.000 0.267 232 L C -1.990 174.948 176.870 0.112 0.000 1.033 232 L CA -2.290 52.598 54.840 0.080 0.000 0.802 232 L CB -0.564 41.561 42.059 0.109 0.000 1.267 232 L HN 0.255 nan 8.230 nan 0.000 0.457 233 P HA 0.189 nan 4.420 nan 0.000 0.263 233 P C -0.912 176.519 177.300 0.218 0.000 1.195 233 P CA 0.053 63.242 63.100 0.149 0.000 0.762 233 P CB 0.432 32.220 31.700 0.147 0.000 0.799 234 A N 3.251 126.159 122.820 0.146 0.000 2.271 234 A HA 0.596 4.915 4.320 -0.001 0.000 0.288 234 A C 1.193 178.886 177.584 0.181 0.000 1.094 234 A CA 0.026 52.157 52.037 0.157 0.000 0.828 234 A CB -0.281 18.761 19.000 0.070 0.000 1.091 234 A HN 0.802 nan 8.150 nan 0.000 0.493 235 G N -1.162 107.753 108.800 0.191 0.000 2.295 235 G HA2 0.210 4.169 3.960 -0.001 0.000 0.287 235 G HA3 0.210 4.169 3.960 -0.001 0.000 0.287 235 G C 0.404 175.411 174.900 0.179 0.000 1.055 235 G CA 0.700 45.897 45.100 0.161 0.000 0.922 235 G HN 1.945 nan 8.290 nan 0.000 0.503 236 A N -0.847 122.140 122.820 0.278 0.000 2.264 236 A HA 0.858 5.177 4.320 -0.001 0.000 0.304 236 A C 1.689 179.335 177.584 0.103 0.000 1.100 236 A CA 0.710 52.805 52.037 0.096 0.000 0.839 236 A CB 0.826 19.660 19.000 -0.276 0.000 1.121 236 A HN 1.375 nan 8.150 nan 0.000 0.496 237 G N -0.500 108.328 108.800 0.046 0.000 2.421 237 G HA2 0.390 4.350 3.960 -0.001 0.000 0.217 237 G HA3 0.390 4.350 3.960 -0.001 0.000 0.217 237 G C 0.637 175.570 174.900 0.055 0.000 1.143 237 G CA 0.988 46.123 45.100 0.058 0.000 0.784 237 G HN 1.537 nan 8.290 nan 0.000 0.541 238 G N -1.605 107.169 108.800 -0.042 0.000 2.759 238 G HA2 0.497 4.457 3.960 -0.001 0.000 0.297 238 G HA3 0.497 4.457 3.960 -0.001 0.000 0.297 238 G C -2.100 172.669 174.900 -0.219 0.000 1.434 238 G CA -0.762 44.335 45.100 -0.005 0.000 0.980 238 G HN -0.004 nan 8.290 nan 0.000 0.531 239 Y N 0.658 120.961 120.300 0.004 0.000 2.328 239 Y HA 0.554 5.103 4.550 -0.001 0.000 0.336 239 Y C 0.248 176.139 175.900 -0.014 0.000 0.960 239 Y CA -0.819 57.277 58.100 -0.006 0.000 1.134 239 Y CB 2.425 40.873 38.460 -0.019 0.000 1.166 239 Y HN 0.362 nan 8.280 nan 0.000 0.464 240 V N 5.416 125.376 119.914 0.076 0.000 2.472 240 V HA 0.395 4.515 4.120 -0.001 0.000 0.290 240 V C -0.291 175.825 176.094 0.037 0.000 1.037 240 V CA -0.849 61.484 62.300 0.055 0.000 0.908 240 V CB 1.741 33.593 31.823 0.049 0.000 0.985 240 V HN 0.598 nan 8.190 nan 0.000 0.454 241 L N 4.084 125.311 121.223 0.007 0.000 2.384 241 L HA 0.394 4.733 4.340 -0.001 0.000 0.261 241 L C 0.133 177.002 176.870 -0.002 0.000 1.024 241 L CA 0.049 54.874 54.840 -0.025 0.000 0.899 241 L CB 1.592 43.602 42.059 -0.082 0.000 1.243 241 L HN 0.656 nan 8.230 nan 0.000 0.449 242 S N 2.850 118.578 115.700 0.047 0.000 2.404 242 S HA 0.555 5.024 4.470 -0.001 0.000 0.309 242 S C 0.874 175.566 174.600 0.154 0.000 1.076 242 S CA 0.268 58.541 58.200 0.121 0.000 1.095 242 S CB 0.626 63.926 63.200 0.167 0.000 0.972 242 S HN 0.804 nan 8.310 nan 0.000 0.484 243 A N 3.454 126.312 122.820 0.063 0.000 2.739 243 A HA -0.118 4.202 4.320 -0.001 0.000 0.296 243 A C 0.763 178.205 177.584 -0.237 0.000 1.488 243 A CA 1.002 52.927 52.037 -0.187 0.000 0.746 243 A CB -2.268 16.767 19.000 0.058 0.000 1.047 243 A HN 0.939 nan 8.150 nan 0.000 0.477 244 V N -0.670 119.137 119.914 -0.178 0.000 2.840 244 V HA 0.008 4.128 4.120 -0.001 0.000 0.234 244 V C 2.330 178.452 176.094 0.047 0.000 1.159 244 V CA 1.145 63.437 62.300 -0.014 0.000 1.194 244 V CB -0.499 31.286 31.823 -0.063 0.000 0.971 244 V HN 0.611 nan 8.190 nan 0.000 0.494 245 L N 1.536 122.742 121.223 -0.029 0.000 2.081 245 L HA -0.263 4.077 4.340 -0.001 0.000 0.212 245 L C 2.564 179.553 176.870 0.198 0.000 1.080 245 L CA 2.498 57.391 54.840 0.087 0.000 0.754 245 L CB -1.055 41.015 42.059 0.020 0.000 0.893 245 L HN 0.686 nan 8.230 nan 0.000 0.433 246 H N -2.005 117.134 119.070 0.115 0.000 2.561 246 H HA -0.077 4.478 4.556 -0.001 0.000 0.278 246 H C 0.688 176.035 175.328 0.032 0.000 1.014 246 H CA 0.511 56.613 56.048 0.089 0.000 1.211 246 H CB -0.155 29.657 29.762 0.083 0.000 1.365 246 H HN 0.365 nan 8.280 nan 0.000 0.594 247 D N 0.090 120.611 120.400 0.201 0.000 2.349 247 D HA 0.032 4.671 4.640 -0.001 0.000 0.215 247 D C -0.451 175.446 176.300 -0.672 0.000 1.016 247 D CA 0.345 54.064 54.000 -0.469 0.000 0.870 247 D CB 0.073 40.355 40.800 -0.863 0.000 0.917 247 D HN 0.434 nan 8.370 nan 0.000 0.524 248 W N 1.414 122.779 121.300 0.108 0.000 2.864 248 W HA 0.239 4.899 4.660 -0.001 0.000 0.343 248 W C 0.069 176.679 176.519 0.151 0.000 1.109 248 W CA -1.178 56.264 57.345 0.160 0.000 1.192 248 W CB 0.747 30.303 29.460 0.160 0.000 1.426 248 W HN -0.261 nan 8.180 nan 0.000 0.529 249 D N -0.376 120.263 120.400 0.399 0.000 2.393 249 D HA 0.022 4.662 4.640 -0.001 0.000 0.246 249 D C 0.553 176.997 176.300 0.240 0.000 1.275 249 D CA 0.013 54.171 54.000 0.263 0.000 0.979 249 D CB 0.586 41.518 40.800 0.220 0.000 1.101 249 D HN 0.344 nan 8.370 nan 0.000 0.505 250 D N -0.972 119.527 120.400 0.164 0.000 2.149 250 D HA -0.121 4.519 4.640 -0.001 0.000 0.198 250 D C 1.901 178.272 176.300 0.117 0.000 0.990 250 D CA 0.820 54.895 54.000 0.126 0.000 0.839 250 D CB -0.023 40.832 40.800 0.091 0.000 0.948 250 D HN 0.188 nan 8.370 nan 0.000 0.460 251 L N 0.546 121.843 121.223 0.124 0.000 1.994 251 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 251 L C 2.344 179.287 176.870 0.122 0.000 1.071 251 L CA 1.503 56.404 54.840 0.103 0.000 0.745 251 L CB -1.334 40.781 42.059 0.092 0.000 0.892 251 L HN 0.027 nan 8.230 nan 0.000 0.431 252 S N 0.148 115.963 115.700 0.192 0.000 2.368 252 S HA -0.146 4.323 4.470 -0.001 0.000 0.225 252 S C 2.158 176.831 174.600 0.121 0.000 1.030 252 S CA 1.108 59.453 58.200 0.242 0.000 0.999 252 S CB -0.310 63.149 63.200 0.433 0.000 0.844 252 S HN 0.501 nan 8.310 nan 0.000 0.459 253 A N 1.695 124.595 122.820 0.134 0.000 1.883 253 A HA -0.112 4.208 4.320 -0.001 0.000 0.217 253 A C 2.497 180.057 177.584 -0.039 0.000 1.186 253 A CA 1.975 54.030 52.037 0.030 0.000 0.624 253 A CB -1.170 17.891 19.000 0.101 0.000 0.822 253 A HN 0.595 nan 8.150 nan 0.000 0.444 254 V N -2.471 117.447 119.914 0.008 0.000 2.427 254 V HA 0.008 4.127 4.120 -0.001 0.000 0.248 254 V C 2.489 178.566 176.094 -0.028 0.000 1.051 254 V CA 1.717 64.010 62.300 -0.012 0.000 1.048 254 V CB -1.455 30.374 31.823 0.010 0.000 0.666 254 V HN 0.560 nan 8.190 nan 0.000 0.456 255 A N 1.361 124.188 122.820 0.012 0.000 1.873 255 A HA -0.153 4.166 4.320 -0.001 0.000 0.218 255 A C 2.221 179.768 177.584 -0.061 0.000 1.193 255 A CA 2.563 54.630 52.037 0.049 0.000 0.629 255 A CB -0.805 18.322 19.000 0.211 0.000 0.826 255 A HN 0.609 nan 8.150 nan 0.000 0.447 256 I N -0.595 119.834 120.570 -0.235 0.000 2.163 256 I HA -0.272 3.898 4.170 -0.001 0.000 0.243 256 I C 2.499 178.431 176.117 -0.307 0.000 1.085 256 I CA 1.282 62.293 61.300 -0.481 0.000 1.347 256 I CB -0.429 37.051 38.000 -0.867 0.000 1.044 256 I HN 0.294 nan 8.210 nan 0.000 0.408 257 L N 0.321 121.412 121.223 -0.220 0.000 2.046 257 L HA -0.235 4.105 4.340 -0.001 0.000 0.208 257 L C 2.841 179.631 176.870 -0.133 0.000 1.077 257 L CA 1.342 56.087 54.840 -0.157 0.000 0.747 257 L CB -0.496 41.501 42.059 -0.103 0.000 0.896 257 L HN 0.237 nan 8.230 nan 0.000 0.432 258 R N -0.208 120.229 120.500 -0.104 0.000 2.080 258 R HA -0.196 4.144 4.340 -0.001 0.000 0.236 258 R C 2.524 178.760 176.300 -0.107 0.000 1.137 258 R CA 1.399 57.450 56.100 -0.083 0.000 0.943 258 R CB -0.081 30.190 30.300 -0.048 0.000 0.846 258 R HN 0.159 nan 8.270 nan 0.000 0.431 259 R N 0.374 120.806 120.500 -0.114 0.000 2.096 259 R HA -0.161 4.178 4.340 -0.001 0.000 0.240 259 R C 2.354 178.532 176.300 -0.203 0.000 1.139 259 R CA 1.648 57.674 56.100 -0.123 0.000 0.952 259 R CB -1.358 28.881 30.300 -0.102 0.000 0.854 259 R HN 0.417 nan 8.270 nan 0.000 0.436 260 C N 0.069 119.225 119.300 -0.239 0.000 2.422 260 C HA -0.024 4.435 4.460 -0.001 0.000 0.279 260 C C 2.854 177.614 174.990 -0.383 0.000 1.305 260 C CA 0.494 59.287 59.018 -0.374 0.000 1.757 260 C CB -1.150 26.448 27.740 -0.237 0.000 1.962 260 C HN 0.546 nan 8.230 nan 0.000 0.499 261 A N 0.892 123.579 122.820 -0.221 0.000 1.858 261 A HA -0.208 4.111 4.320 -0.001 0.000 0.216 261 A C 1.989 179.472 177.584 -0.168 0.000 1.190 261 A CA 1.813 53.754 52.037 -0.161 0.000 0.617 261 A CB -0.608 18.331 19.000 -0.101 0.000 0.827 261 A HN 0.686 nan 8.150 nan 0.000 0.443 262 E N -0.268 119.839 120.200 -0.155 0.000 2.049 262 E HA -0.175 4.174 4.350 -0.001 0.000 0.198 262 E C 2.298 178.805 176.600 -0.155 0.000 1.007 262 E CA 1.253 57.580 56.400 -0.122 0.000 0.809 262 E CB -0.339 29.305 29.700 -0.094 0.000 0.749 262 E HN 0.608 nan 8.360 nan 0.000 0.450 263 A N 1.123 123.782 122.820 -0.268 0.000 1.969 263 A HA -0.062 4.258 4.320 -0.001 0.000 0.218 263 A C 2.319 179.733 177.584 -0.284 0.000 1.169 263 A CA 1.553 53.413 52.037 -0.294 0.000 0.635 263 A CB -0.511 18.197 19.000 -0.486 0.000 0.810 263 A HN 0.295 nan 8.150 nan 0.000 0.445 264 A N -1.013 121.556 122.820 -0.418 0.000 1.930 264 A HA 0.398 4.717 4.320 -0.001 0.000 0.217 264 A C 1.842 179.427 177.584 0.003 0.000 1.175 264 A CA 1.609 53.580 52.037 -0.110 0.000 0.627 264 A CB -1.269 17.661 19.000 -0.116 0.000 0.815 264 A HN 2.123 nan 8.150 nan 0.000 0.443 265 G N -1.251 107.524 108.800 -0.042 0.000 2.804 265 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.230 265 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.230 265 G C 0.611 175.511 174.900 -0.001 0.000 1.386 265 G CA 0.681 45.774 45.100 -0.012 0.000 0.875 265 G HN 1.585 nan 8.290 nan 0.000 0.557 266 S N -0.803 114.899 115.700 0.003 0.000 2.727 266 S HA 0.386 4.855 4.470 -0.001 0.000 0.226 266 S C 1.594 176.202 174.600 0.014 0.000 0.963 266 S CA 1.056 59.258 58.200 0.005 0.000 0.950 266 S CB 0.206 63.407 63.200 0.002 0.000 0.779 266 S HN 2.163 nan 8.310 nan 0.000 0.532 267 G N -0.576 108.240 108.800 0.026 0.000 3.815 267 G HA2 0.566 4.525 3.960 -0.001 0.000 0.265 267 G HA3 0.566 4.525 3.960 -0.001 0.000 0.265 267 G C 0.278 175.210 174.900 0.054 0.000 1.026 267 G CA 0.059 45.179 45.100 0.034 0.000 0.868 267 G HN 0.659 nan 8.290 nan 0.000 0.476 268 G N -0.589 108.253 108.800 0.070 0.000 2.667 268 G HA2 0.579 4.539 3.960 -0.001 0.000 0.310 268 G HA3 0.579 4.539 3.960 -0.001 0.000 0.310 268 G C -1.419 173.538 174.900 0.097 0.000 1.259 268 G CA -0.650 44.519 45.100 0.114 0.000 1.019 268 G HN 0.245 nan 8.290 nan 0.000 0.496 269 V N -0.471 119.519 119.914 0.128 0.000 2.735 269 V HA 0.509 4.628 4.120 -0.001 0.000 0.310 269 V C -0.554 175.609 176.094 0.115 0.000 1.061 269 V CA -0.599 61.755 62.300 0.090 0.000 0.913 269 V CB 2.073 33.936 31.823 0.067 0.000 1.005 269 V HN 0.503 nan 8.190 nan 0.000 0.428 270 V N 6.229 126.177 119.914 0.056 0.000 2.357 270 V HA 0.478 4.598 4.120 -0.001 0.000 0.284 270 V C -0.372 175.716 176.094 -0.010 0.000 1.018 270 V CA -0.433 61.895 62.300 0.047 0.000 0.841 270 V CB 1.453 33.276 31.823 -0.000 0.000 0.991 270 V HN 0.609 nan 8.190 nan 0.000 0.437 271 L N 5.848 127.053 121.223 -0.031 0.000 2.295 271 L HA 0.509 4.849 4.340 -0.001 0.000 0.281 271 L C -0.392 176.442 176.870 -0.059 0.000 1.018 271 L CA -0.624 54.154 54.840 -0.104 0.000 0.841 271 L CB 1.601 43.519 42.059 -0.236 0.000 1.218 271 L HN 0.345 nan 8.230 nan 0.000 0.424 272 V N 5.220 125.106 119.914 -0.047 0.000 2.432 272 V HA 0.299 4.419 4.120 -0.001 0.000 0.271 272 V C 0.328 176.410 176.094 -0.019 0.000 1.046 272 V CA 0.025 62.308 62.300 -0.028 0.000 0.945 272 V CB 1.394 33.207 31.823 -0.016 0.000 0.992 272 V HN 0.516 nan 8.190 nan 0.000 0.471 273 I N 6.506 127.071 120.570 -0.008 0.000 2.390 273 I HA 0.546 4.715 4.170 -0.001 0.000 0.283 273 I C -0.036 176.148 176.117 0.110 0.000 1.016 273 I CA -0.073 61.229 61.300 0.004 0.000 1.151 273 I CB 0.913 38.846 38.000 -0.111 0.000 1.293 273 I HN 0.862 nan 8.210 nan 0.000 0.458 274 E N 5.174 125.465 120.200 0.151 0.000 2.422 274 E HA 0.587 4.937 4.350 -0.001 0.000 0.280 274 E C -1.477 175.262 176.600 0.233 0.000 1.091 274 E CA -1.211 55.324 56.400 0.224 0.000 0.849 274 E CB 1.324 31.095 29.700 0.118 0.000 1.353 274 E HN 0.396 nan 8.360 nan 0.000 0.449 275 A N 1.635 124.619 122.820 0.274 0.000 2.473 275 A HA 0.397 4.717 4.320 -0.001 0.000 0.282 275 A C 0.119 177.813 177.584 0.184 0.000 1.163 275 A CA -0.339 51.838 52.037 0.233 0.000 0.827 275 A CB -0.329 18.814 19.000 0.237 0.000 1.098 275 A HN 0.346 nan 8.150 nan 0.000 0.515 276 V N 2.550 122.553 119.914 0.149 0.000 2.732 276 V HA 0.373 4.493 4.120 -0.001 0.000 0.297 276 V C 1.208 177.360 176.094 0.097 0.000 1.060 276 V CA -0.123 62.246 62.300 0.115 0.000 1.038 276 V CB 1.187 33.067 31.823 0.095 0.000 1.003 276 V HN 1.064 nan 8.190 nan 0.000 0.481 277 A N 3.393 126.260 122.820 0.079 0.000 2.540 277 A HA 0.469 4.789 4.320 -0.001 0.000 0.264 277 A C 1.366 178.983 177.584 0.055 0.000 1.080 277 A CA 0.907 52.980 52.037 0.060 0.000 0.776 277 A CB -0.976 18.054 19.000 0.049 0.000 1.011 277 A HN 1.826 nan 8.150 nan 0.000 0.514 278 G N 2.354 111.186 108.800 0.053 0.000 3.288 278 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.195 278 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.195 278 G C -0.001 174.938 174.900 0.065 0.000 1.093 278 G CA 0.045 45.176 45.100 0.051 0.000 0.852 278 G HN 0.686 nan 8.290 nan 0.000 0.453 279 D N 1.460 121.914 120.400 0.090 0.000 2.370 279 D HA 0.242 4.882 4.640 -0.001 0.000 0.235 279 D C 1.725 178.088 176.300 0.104 0.000 1.228 279 D CA 0.794 54.869 54.000 0.124 0.000 0.884 279 D CB 0.548 41.450 40.800 0.169 0.000 1.201 279 D HN 0.746 nan 8.370 nan 0.000 0.456 280 E N -0.165 120.113 120.200 0.130 0.000 2.481 280 E HA -0.141 4.208 4.350 -0.001 0.000 0.195 280 E C 0.399 176.987 176.600 -0.021 0.000 1.047 280 E CA 0.770 57.199 56.400 0.047 0.000 0.867 280 E CB -0.028 29.698 29.700 0.043 0.000 0.858 280 E HN 0.383 nan 8.360 nan 0.000 0.513 281 H N 0.490 119.534 119.070 -0.044 0.000 2.486 281 H HA 0.481 5.036 4.556 -0.001 0.000 0.284 281 H C -0.800 174.520 175.328 -0.014 0.000 1.103 281 H CA 0.209 56.215 56.048 -0.070 0.000 1.089 281 H CB 1.298 31.053 29.762 -0.011 0.000 1.603 281 H HN 0.246 nan 8.280 nan 0.000 0.557 282 A N 0.529 123.381 122.820 0.052 0.000 2.763 282 A HA 0.652 4.971 4.320 -0.001 0.000 0.325 282 A C 0.437 178.019 177.584 -0.004 0.000 1.209 282 A CA -0.154 51.908 52.037 0.042 0.000 0.764 282 A CB -0.009 19.046 19.000 0.092 0.000 1.120 282 A HN 0.373 nan 8.150 nan 0.000 0.463 283 G N -0.129 108.645 108.800 -0.044 0.000 2.597 283 G HA2 0.487 4.446 3.960 -0.001 0.000 0.317 283 G HA3 0.487 4.446 3.960 -0.001 0.000 0.317 283 G C 0.944 175.821 174.900 -0.039 0.000 1.230 283 G CA 0.299 45.369 45.100 -0.050 0.000 0.996 283 G HN 0.789 nan 8.290 nan 0.000 0.490 284 T N -2.372 112.160 114.554 -0.036 0.000 2.881 284 T HA -0.050 4.299 4.350 -0.001 0.000 0.270 284 T C 2.362 177.045 174.700 -0.027 0.000 1.068 284 T CA 1.760 63.845 62.100 -0.024 0.000 1.131 284 T CB -0.456 68.397 68.868 -0.026 0.000 0.871 284 T HN 0.679 nan 8.240 nan 0.000 0.479 285 G N 1.326 110.094 108.800 -0.054 0.000 2.421 285 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.216 285 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.216 285 G C 1.493 176.381 174.900 -0.019 0.000 1.171 285 G CA 1.181 46.244 45.100 -0.062 0.000 0.775 285 G HN 0.464 nan 8.290 nan 0.000 0.543 286 M N 1.004 120.573 119.600 -0.052 0.000 2.159 286 M HA 0.013 4.492 4.480 -0.001 0.000 0.263 286 M C 1.895 178.156 176.300 -0.064 0.000 1.063 286 M CA 2.004 57.260 55.300 -0.074 0.000 1.110 286 M CB -0.498 32.042 32.600 -0.101 0.000 1.374 286 M HN 0.260 nan 8.290 nan 0.000 0.411 287 D N -0.581 119.801 120.400 -0.030 0.000 2.144 287 D HA -0.161 4.479 4.640 -0.001 0.000 0.199 287 D C 1.856 178.166 176.300 0.016 0.000 0.984 287 D CA 1.334 55.327 54.000 -0.011 0.000 0.834 287 D CB -0.096 40.709 40.800 0.009 0.000 0.955 287 D HN 0.486 nan 8.370 nan 0.000 0.465 288 L N -0.424 120.839 121.223 0.067 0.000 2.217 288 L HA 0.005 4.344 4.340 -0.001 0.000 0.211 288 L C 2.577 179.538 176.870 0.152 0.000 1.107 288 L CA 0.506 55.436 54.840 0.150 0.000 0.783 288 L CB -0.273 41.931 42.059 0.242 0.000 0.919 288 L HN 0.044 nan 8.230 nan 0.000 0.442 289 R N -0.048 120.536 120.500 0.139 0.000 2.075 289 R HA -0.141 4.198 4.340 -0.001 0.000 0.232 289 R C 2.362 178.478 176.300 -0.307 0.000 1.126 289 R CA 1.229 57.277 56.100 -0.087 0.000 0.963 289 R CB -0.004 30.227 30.300 -0.115 0.000 0.858 289 R HN 0.122 nan 8.270 nan 0.000 0.435 290 M N 0.474 119.947 119.600 -0.212 0.000 2.159 290 M HA -0.131 4.348 4.480 -0.001 0.000 0.263 290 M C 2.147 178.424 176.300 -0.038 0.000 1.063 290 M CA 1.163 56.397 55.300 -0.110 0.000 1.110 290 M CB -0.964 31.611 32.600 -0.041 0.000 1.374 290 M HN 0.278 nan 8.290 nan 0.000 0.411 291 L N 0.510 121.710 121.223 -0.038 0.000 2.005 291 L HA -0.138 4.202 4.340 -0.001 0.000 0.207 291 L C 2.622 179.450 176.870 -0.071 0.000 1.072 291 L CA 2.458 57.291 54.840 -0.012 0.000 0.744 291 L CB -1.121 40.947 42.059 0.014 0.000 0.895 291 L HN 0.488 nan 8.230 nan 0.000 0.433 292 T N -3.322 111.138 114.554 -0.157 0.000 2.867 292 T HA -0.188 4.162 4.350 -0.001 0.000 0.268 292 T C 1.806 176.353 174.700 -0.254 0.000 1.057 292 T CA 1.342 63.302 62.100 -0.234 0.000 1.136 292 T CB -0.713 67.844 68.868 -0.519 0.000 0.874 292 T HN 0.368 nan 8.240 nan 0.000 0.466 293 Y N 1.540 121.439 120.300 -0.668 0.000 2.153 293 Y HA 0.217 4.767 4.550 -0.000 0.000 0.289 293 Y C 1.643 176.900 175.900 -1.073 0.000 1.119 293 Y CA 0.742 58.159 58.100 -1.138 0.000 1.116 293 Y CB -0.158 37.046 38.460 -2.093 0.000 1.004 293 Y HN 0.402 nan 8.280 nan 0.000 0.501 294 F N -2.928 116.911 119.950 -0.185 0.000 2.838 294 F HA 0.535 5.061 4.527 -0.001 0.000 0.329 294 F C 1.380 177.122 175.800 -0.097 0.000 1.116 294 F CA -0.228 57.645 58.000 -0.212 0.000 1.155 294 F CB 0.199 38.975 39.000 -0.372 0.000 1.106 294 F HN -0.011 nan 8.300 nan 0.000 0.538 295 G N 0.716 109.585 108.800 0.115 0.000 2.147 295 G HA2 -0.081 3.878 3.960 -0.001 0.000 0.244 295 G HA3 -0.081 3.878 3.960 -0.001 0.000 0.244 295 G C 0.616 175.606 174.900 0.149 0.000 1.005 295 G CA -0.104 45.064 45.100 0.115 0.000 0.713 295 G HN 0.854 nan 8.290 nan 0.000 0.515 296 G N -0.481 108.431 108.800 0.187 0.000 2.510 296 G HA2 0.850 4.810 3.960 -0.001 0.000 0.280 296 G HA3 0.850 4.810 3.960 -0.001 0.000 0.280 296 G C -0.030 174.948 174.900 0.131 0.000 1.386 296 G CA -0.017 45.190 45.100 0.178 0.000 1.047 296 G HN 1.310 nan 8.290 nan 0.000 0.527 297 K N -1.008 119.472 120.400 0.133 0.000 2.610 297 K HA 0.335 4.655 4.320 -0.001 0.000 0.278 297 K C -1.282 175.385 176.600 0.112 0.000 0.964 297 K CA -0.837 55.507 56.287 0.096 0.000 0.859 297 K CB 1.830 34.385 32.500 0.091 0.000 1.434 297 K HN 0.376 nan 8.250 nan 0.000 0.410 298 E N 1.948 122.192 120.200 0.074 0.000 2.354 298 E HA 0.213 4.562 4.350 -0.001 0.000 0.269 298 E C -0.611 176.047 176.600 0.096 0.000 1.036 298 E CA -0.383 56.074 56.400 0.095 0.000 0.876 298 E CB 1.175 30.908 29.700 0.056 0.000 1.009 298 E HN 0.333 nan 8.360 nan 0.000 0.416 299 R N 0.660 121.226 120.500 0.109 0.000 2.803 299 R HA 0.299 4.638 4.340 -0.001 0.000 0.276 299 R C -0.051 176.294 176.300 0.074 0.000 0.978 299 R CA -0.648 55.503 56.100 0.086 0.000 0.939 299 R CB 1.787 32.140 30.300 0.088 0.000 1.179 299 R HN 0.583 nan 8.270 nan 0.000 0.472 300 S N 0.905 116.640 115.700 0.058 0.000 2.645 300 S HA 0.082 4.551 4.470 -0.001 0.000 0.266 300 S C 1.021 175.650 174.600 0.048 0.000 1.258 300 S CA -0.672 57.558 58.200 0.050 0.000 0.990 300 S CB 0.817 64.041 63.200 0.040 0.000 0.967 300 S HN 0.587 nan 8.310 nan 0.000 0.556 301 L N 1.296 122.544 121.223 0.042 0.000 2.191 301 L HA 0.097 4.436 4.340 -0.001 0.000 0.212 301 L C 2.490 179.378 176.870 0.029 0.000 1.103 301 L CA 2.127 56.989 54.840 0.036 0.000 0.769 301 L CB -1.400 40.677 42.059 0.031 0.000 0.908 301 L HN 0.943 nan 8.230 nan 0.000 0.438 302 A N -0.965 121.871 122.820 0.027 0.000 1.897 302 A HA -0.146 4.173 4.320 -0.001 0.000 0.215 302 A C 2.133 179.732 177.584 0.026 0.000 1.181 302 A CA 1.392 53.443 52.037 0.023 0.000 0.620 302 A CB -0.436 18.577 19.000 0.021 0.000 0.821 302 A HN 0.561 nan 8.150 nan 0.000 0.443 303 E N 0.009 120.229 120.200 0.033 0.000 2.150 303 E HA -0.079 4.270 4.350 -0.001 0.000 0.193 303 E C 1.830 178.453 176.600 0.037 0.000 0.985 303 E CA 0.818 57.240 56.400 0.037 0.000 0.814 303 E CB -0.250 29.477 29.700 0.045 0.000 0.752 303 E HN 0.596 nan 8.360 nan 0.000 0.466 304 L N 0.456 121.701 121.223 0.037 0.000 2.093 304 L HA -0.067 4.272 4.340 -0.001 0.000 0.208 304 L C 2.568 179.450 176.870 0.020 0.000 1.085 304 L CA 1.008 55.867 54.840 0.031 0.000 0.755 304 L CB -0.650 41.428 42.059 0.032 0.000 0.904 304 L HN 0.232 nan 8.230 nan 0.000 0.435 305 G N -0.111 108.700 108.800 0.019 0.000 2.446 305 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.217 305 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.217 305 G C 1.395 176.302 174.900 0.011 0.000 1.168 305 G CA 0.627 45.734 45.100 0.012 0.000 0.771 305 G HN 0.405 nan 8.290 nan 0.000 0.551 306 E N 0.061 120.271 120.200 0.016 0.000 2.085 306 E HA -0.076 4.274 4.350 -0.001 0.000 0.194 306 E C 2.601 179.210 176.600 0.015 0.000 0.994 306 E CA 0.630 57.040 56.400 0.016 0.000 0.801 306 E CB -0.203 29.510 29.700 0.021 0.000 0.743 306 E HN 0.401 nan 8.360 nan 0.000 0.453 307 L N 0.551 121.785 121.223 0.018 0.000 2.017 307 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 307 L C 2.673 179.543 176.870 0.001 0.000 1.073 307 L CA 0.992 55.841 54.840 0.015 0.000 0.745 307 L CB -0.605 41.466 42.059 0.020 0.000 0.894 307 L HN 0.151 nan 8.230 nan 0.000 0.432 308 A N 0.287 123.106 122.820 -0.002 0.000 1.892 308 A HA -0.265 4.055 4.320 -0.001 0.000 0.218 308 A C 2.562 180.140 177.584 -0.010 0.000 1.188 308 A CA 2.099 54.129 52.037 -0.011 0.000 0.631 308 A CB -0.874 18.121 19.000 -0.008 0.000 0.822 308 A HN 0.429 nan 8.150 nan 0.000 0.447 309 A N -0.581 122.237 122.820 -0.003 0.000 1.873 309 A HA -0.292 4.028 4.320 -0.001 0.000 0.218 309 A C 2.023 179.605 177.584 -0.004 0.000 1.193 309 A CA 1.853 53.889 52.037 -0.002 0.000 0.629 309 A CB -0.806 18.195 19.000 0.002 0.000 0.826 309 A HN 0.678 nan 8.150 nan 0.000 0.447 310 Q N -1.132 118.668 119.800 -0.000 0.000 2.561 310 Q HA 0.095 4.435 4.340 -0.001 0.000 0.217 310 Q C 1.225 177.221 176.000 -0.007 0.000 0.980 310 Q CA 0.656 56.459 55.803 0.000 0.000 0.927 310 Q CB -0.247 28.495 28.738 0.007 0.000 0.980 310 Q HN 0.671 nan 8.270 nan 0.000 0.525 311 A N -0.628 122.183 122.820 -0.015 0.000 2.589 311 A HA 0.476 4.796 4.320 -0.001 0.000 0.283 311 A C 1.098 178.665 177.584 -0.029 0.000 1.187 311 A CA 0.245 52.267 52.037 -0.026 0.000 0.957 311 A CB 0.244 19.221 19.000 -0.039 0.000 1.175 311 A HN 0.295 nan 8.150 nan 0.000 0.532 312 G N -0.432 108.356 108.800 -0.020 0.000 2.179 312 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.257 312 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.257 312 G C 0.035 174.922 174.900 -0.021 0.000 1.010 312 G CA 0.846 45.934 45.100 -0.020 0.000 0.736 312 G HN 0.525 nan 8.290 nan 0.000 0.513 313 L N -0.571 120.639 121.223 -0.021 0.000 2.313 313 L HA 0.898 5.238 4.340 -0.001 0.000 0.268 313 L C 0.387 177.250 176.870 -0.012 0.000 1.010 313 L CA -0.658 54.170 54.840 -0.020 0.000 0.814 313 L CB 2.195 44.237 42.059 -0.027 0.000 1.304 313 L HN 0.396 nan 8.230 nan 0.000 0.441 314 A N 0.923 123.738 122.820 -0.009 0.000 2.427 314 A HA 0.642 4.961 4.320 -0.001 0.000 0.298 314 A C -0.942 176.640 177.584 -0.002 0.000 1.036 314 A CA -0.505 51.530 52.037 -0.005 0.000 0.701 314 A CB 1.434 20.431 19.000 -0.004 0.000 1.250 314 A HN 0.304 nan 8.150 nan 0.000 0.412 315 V N 3.355 123.268 119.914 -0.001 0.000 2.673 315 V HA 0.151 4.271 4.120 -0.001 0.000 0.303 315 V C 0.989 177.082 176.094 -0.002 0.000 1.046 315 V CA 0.176 62.476 62.300 0.001 0.000 1.126 315 V CB 0.487 32.311 31.823 0.001 0.000 0.934 315 V HN 0.975 nan 8.190 nan 0.000 0.487 316 R N 2.203 122.704 120.500 0.001 0.000 2.435 316 R HA 0.562 4.902 4.340 -0.001 0.000 0.221 316 R C 0.242 176.528 176.300 -0.024 0.000 0.885 316 R CA 0.759 56.856 56.100 -0.005 0.000 1.018 316 R CB 0.782 31.087 30.300 0.008 0.000 1.259 316 R HN 0.772 nan 8.270 nan 0.000 0.597 317 A N 0.044 122.851 122.820 -0.021 0.000 2.588 317 A HA 0.838 5.158 4.320 -0.001 0.000 0.290 317 A C -1.580 175.958 177.584 -0.077 0.000 1.136 317 A CA -0.096 51.878 52.037 -0.105 0.000 0.681 317 A CB 1.688 20.615 19.000 -0.122 0.000 1.282 317 A HN 0.062 nan 8.150 nan 0.000 0.421 318 A N 1.388 124.096 122.820 -0.187 0.000 2.770 318 A HA 0.541 4.860 4.320 -0.001 0.000 0.295 318 A C -0.912 176.646 177.584 -0.044 0.000 1.256 318 A CA -0.487 51.533 52.037 -0.029 0.000 0.870 318 A CB -0.369 18.625 19.000 -0.011 0.000 1.451 318 A HN 0.847 nan 8.150 nan 0.000 0.505 319 H N 2.489 121.575 119.070 0.026 0.000 2.562 319 H HA 0.375 4.931 4.556 -0.001 0.000 0.314 319 H C -2.543 172.808 175.328 0.038 0.000 1.079 319 H CA -1.879 54.189 56.048 0.033 0.000 1.349 319 H CB 1.357 31.145 29.762 0.044 0.000 1.432 319 H HN 0.398 nan 8.280 nan 0.000 0.479 320 P HA 0.165 nan 4.420 nan 0.000 0.287 320 P C -0.397 176.968 177.300 0.109 0.000 1.281 320 P CA -0.477 62.695 63.100 0.120 0.000 0.781 320 P CB 0.968 32.726 31.700 0.097 0.000 0.903 321 I N 3.071 123.701 120.570 0.100 0.000 2.428 321 I HA 0.173 4.343 4.170 -0.001 0.000 0.279 321 I C 1.217 177.357 176.117 0.039 0.000 1.040 321 I CA 0.535 61.876 61.300 0.069 0.000 1.171 321 I CB 0.236 38.275 38.000 0.065 0.000 1.312 321 I HN 0.565 nan 8.210 nan 0.000 0.470 322 S N 4.686 120.373 115.700 -0.022 0.000 4.140 322 S HA -0.346 4.123 4.470 -0.001 0.000 0.618 322 S C 1.224 175.816 174.600 -0.015 0.000 1.896 322 S CA 1.724 59.818 58.200 -0.177 0.000 4.240 322 S CB -0.887 62.072 63.200 -0.403 0.000 0.208 322 S HN 0.514 nan 8.310 nan 0.000 0.487 323 Y N 2.309 122.627 120.300 0.030 0.000 2.511 323 Y HA 0.396 4.945 4.550 -0.001 0.000 0.279 323 Y C 1.175 177.144 175.900 0.115 0.000 1.157 323 Y CA 0.571 58.694 58.100 0.040 0.000 1.300 323 Y CB -0.704 37.639 38.460 -0.195 0.000 1.052 323 Y HN 0.634 nan 8.280 nan 0.000 0.529 324 V N -4.066 116.008 119.914 0.265 0.000 3.165 324 V HA 0.879 4.999 4.120 -0.001 0.000 0.307 324 V C -0.159 176.049 176.094 0.190 0.000 1.281 324 V CA -1.061 61.396 62.300 0.262 0.000 1.056 324 V CB 1.792 33.840 31.823 0.375 0.000 1.178 324 V HN -0.165 nan 8.190 nan 0.000 0.475 325 S N -0.263 115.537 115.700 0.167 0.000 2.588 325 S HA 0.767 5.236 4.470 -0.001 0.000 0.275 325 S C -0.927 173.723 174.600 0.084 0.000 1.130 325 S CA -0.507 57.766 58.200 0.122 0.000 0.855 325 S CB 1.639 64.907 63.200 0.113 0.000 1.116 325 S HN 0.720 nan 8.310 nan 0.000 0.472 326 I N 2.326 122.942 120.570 0.076 0.000 2.390 326 I HA 0.370 4.540 4.170 -0.001 0.000 0.283 326 I C -0.466 175.698 176.117 0.078 0.000 1.016 326 I CA -0.855 60.450 61.300 0.008 0.000 1.151 326 I CB 1.488 39.418 38.000 -0.116 0.000 1.293 326 I HN 0.429 nan 8.210 nan 0.000 0.458 327 V N 4.065 123.999 119.914 0.034 0.000 2.394 327 V HA 0.496 4.615 4.120 -0.001 0.000 0.282 327 V C -0.251 175.851 176.094 0.013 0.000 1.031 327 V CA -0.279 62.049 62.300 0.046 0.000 0.881 327 V CB 1.665 33.507 31.823 0.032 0.000 0.982 327 V HN 0.856 nan 8.190 nan 0.000 0.451 328 E N 5.983 126.210 120.200 0.046 0.000 2.134 328 E HA 0.596 4.946 4.350 -0.001 0.000 0.278 328 E C -0.793 175.821 176.600 0.022 0.000 0.959 328 E CA -0.680 55.737 56.400 0.028 0.000 0.783 328 E CB 1.310 31.085 29.700 0.126 0.000 1.095 328 E HN 0.887 nan 8.360 nan 0.000 0.399 329 M N 2.968 122.571 119.600 0.005 0.000 2.528 329 M HA 0.403 4.882 4.480 -0.001 0.000 0.321 329 M C -0.278 176.027 176.300 0.007 0.000 1.153 329 M CA -0.761 54.541 55.300 0.003 0.000 0.951 329 M CB 2.250 34.845 32.600 -0.009 0.000 1.705 329 M HN 0.584 nan 8.290 nan 0.000 0.451 330 T N -1.067 113.490 114.554 0.005 0.000 2.838 330 T HA 0.821 5.170 4.350 -0.001 0.000 0.292 330 T C -0.305 174.393 174.700 -0.004 0.000 1.113 330 T CA -1.040 61.064 62.100 0.007 0.000 1.008 330 T CB 1.425 70.301 68.868 0.013 0.000 1.259 330 T HN 0.810 nan 8.240 nan 0.000 0.520 331 A N 1.476 124.294 122.820 -0.005 0.000 2.567 331 A HA 0.397 4.716 4.320 -0.001 0.000 0.240 331 A C 0.727 178.306 177.584 -0.008 0.000 1.053 331 A CA -0.394 51.636 52.037 -0.010 0.000 0.755 331 A CB -0.771 18.224 19.000 -0.008 0.000 0.978 331 A HN 0.930 nan 8.150 nan 0.000 0.507 332 L N 0.000 121.217 121.223 -0.010 0.000 2.949 332 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 332 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 332 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 332 L HN 0.000 nan 8.230 nan 0.000 0.502