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 2gm8_1_A DATA FIRST_RESID -4 DATA SEQUENCE HHHHHGVTGE LRRRADGIWQ RILAHPFVAE LYAGTLPMEK FKYYLLQDYN DATA SEQUENCE YLVNFAKALS LAASRAPSVD LMKTALELAY GTVTGEMANY EALLKEVGLS DATA SEQUENCE LRDAAEAEPN RVNVSYMAYL KSTCALEGFY QCMAALLPCF WSYAEIAERH DATA SEQUENCE GGKLRENPVH VYKKWASVYL SPEYRGLVER LRAVLDSSGL SAEELWPYFK DATA SEQUENCE EASLYELEFW QAAYEGH 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -4 H C 0.000 175.401 175.328 0.122 0.000 0.993 -4 H CA 0.000 56.104 56.048 0.093 0.000 1.023 -4 H CB 0.000 29.803 29.762 0.068 0.000 1.292 -3 H N -0.812 118.316 119.070 0.097 0.000 2.547 -3 H HA 0.214 4.769 4.556 -0.001 0.000 0.272 -3 H C 2.242 177.631 175.328 0.102 0.000 0.989 -3 H CA 2.417 58.514 56.048 0.081 0.000 1.214 -3 H CB -1.528 28.268 29.762 0.056 0.000 1.389 -3 H HN 1.261 nan 8.280 nan 0.000 0.577 -2 H N -0.962 118.197 119.070 0.148 0.000 2.491 -2 H HA -0.035 4.520 4.556 -0.001 0.000 0.290 -2 H C 1.684 177.148 175.328 0.228 0.000 1.050 -2 H CA 0.806 56.967 56.048 0.188 0.000 1.309 -2 H CB -0.889 29.046 29.762 0.287 0.000 1.392 -2 H HN 0.918 nan 8.280 nan 0.000 0.554 -1 H N -0.031 119.090 119.070 0.085 0.000 3.663 -1 H HA 0.114 4.669 4.556 -0.002 0.000 0.250 -1 H C 1.832 177.173 175.328 0.022 0.000 1.363 -1 H CA 0.439 56.516 56.048 0.048 0.000 1.259 -1 H CB -0.783 28.987 29.762 0.014 0.000 1.435 -1 H HN 0.917 nan 8.280 nan 0.000 0.692 0 H N -0.055 119.032 119.070 0.029 0.000 2.268 0 H HA 0.137 4.692 4.556 -0.001 0.000 0.304 0 H C 1.476 176.751 175.328 -0.089 0.000 1.064 0 H CA 0.906 56.924 56.048 -0.051 0.000 1.316 0 H CB -0.214 29.539 29.762 -0.015 0.000 1.386 0 H HN 0.552 nan 8.280 nan 0.000 0.496 1 G N -1.674 107.105 108.800 -0.035 0.000 3.211 1 G HA2 0.374 4.334 3.960 -0.001 0.000 0.167 1 G HA3 0.374 4.334 3.960 -0.001 0.000 0.167 1 G C 1.332 176.226 174.900 -0.009 0.000 1.212 1 G CA 0.561 45.637 45.100 -0.039 0.000 0.928 1 G HN 0.434 nan 8.290 nan 0.000 0.607 2 V N 1.278 121.185 119.914 -0.013 0.000 2.278 2 V HA -0.231 3.889 4.120 -0.001 0.000 0.251 2 V C 3.381 179.479 176.094 0.006 0.000 1.062 2 V CA 3.139 65.434 62.300 -0.007 0.000 1.038 2 V CB -1.092 30.726 31.823 -0.009 0.000 0.646 2 V HN 0.909 nan 8.190 nan 0.000 0.447 3 T N -1.878 112.700 114.554 0.040 0.000 2.867 3 T HA -0.061 4.289 4.350 -0.001 0.000 0.268 3 T C 1.938 176.757 174.700 0.197 0.000 1.057 3 T CA 1.382 63.546 62.100 0.106 0.000 1.136 3 T CB -0.703 68.234 68.868 0.115 0.000 0.874 3 T HN 0.488 nan 8.240 nan 0.000 0.466 4 G N 1.032 109.955 108.800 0.205 0.000 2.418 4 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.217 4 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.217 4 G C 1.645 176.676 174.900 0.219 0.000 1.158 4 G CA 0.547 45.834 45.100 0.312 0.000 0.771 4 G HN 0.425 nan 8.290 nan 0.000 0.545 5 E N 0.331 120.619 120.200 0.148 0.000 2.077 5 E HA -0.051 4.298 4.350 -0.001 0.000 0.193 5 E C 2.722 179.202 176.600 -0.201 0.000 0.989 5 E CA 0.602 57.019 56.400 0.028 0.000 0.800 5 E CB -0.265 29.428 29.700 -0.011 0.000 0.746 5 E HN 0.449 nan 8.360 nan 0.000 0.452 6 L N 0.297 121.354 121.223 -0.277 0.000 2.017 6 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 6 L C 2.771 179.259 176.870 -0.638 0.000 1.073 6 L CA 1.338 55.845 54.840 -0.556 0.000 0.745 6 L CB -0.415 41.017 42.059 -1.045 0.000 0.894 6 L HN 0.049 nan 8.230 nan 0.000 0.432 7 R N 0.779 120.922 120.500 -0.595 0.000 2.091 7 R HA -0.204 4.135 4.340 -0.001 0.000 0.238 7 R C 2.361 178.333 176.300 -0.547 0.000 1.136 7 R CA 1.734 57.411 56.100 -0.705 0.000 0.959 7 R CB -0.445 29.398 30.300 -0.760 0.000 0.856 7 R HN 0.237 nan 8.270 nan 0.000 0.437 8 R N 0.024 120.258 120.500 -0.444 0.000 2.092 8 R HA -0.024 4.315 4.340 -0.001 0.000 0.231 8 R C 2.060 178.160 176.300 -0.334 0.000 1.119 8 R CA 1.405 57.253 56.100 -0.421 0.000 0.970 8 R CB -0.146 29.805 30.300 -0.582 0.000 0.864 8 R HN 0.213 nan 8.270 nan 0.000 0.440 9 R N -0.156 120.111 120.500 -0.388 0.000 2.120 9 R HA -0.032 4.307 4.340 -0.001 0.000 0.234 9 R C 1.750 177.915 176.300 -0.226 0.000 1.123 9 R CA 1.234 57.036 56.100 -0.496 0.000 0.975 9 R CB -0.075 29.573 30.300 -1.087 0.000 0.866 9 R HN 0.230 nan 8.270 nan 0.000 0.446 10 A N 0.544 123.359 122.820 -0.008 0.000 2.337 10 A HA -0.027 4.292 4.320 -0.001 0.000 0.227 10 A C 1.122 178.762 177.584 0.094 0.000 1.259 10 A CA 0.200 52.407 52.037 0.283 0.000 0.870 10 A CB -0.042 19.225 19.000 0.444 0.000 0.927 10 A HN 0.142 nan 8.150 nan 0.000 0.497 11 D N 0.670 121.042 120.400 -0.048 0.000 2.133 11 D HA -0.130 4.509 4.640 -0.001 0.000 0.195 11 D C 2.004 178.356 176.300 0.086 0.000 0.997 11 D CA 1.984 55.969 54.000 -0.026 0.000 0.840 11 D CB -0.231 40.516 40.800 -0.088 0.000 0.947 11 D HN 0.317 nan 8.370 nan 0.000 0.452 12 G N 0.268 109.117 108.800 0.083 0.000 2.446 12 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.217 12 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.217 12 G C 1.786 176.772 174.900 0.143 0.000 1.168 12 G CA 1.006 46.163 45.100 0.094 0.000 0.771 12 G HN 0.382 nan 8.290 nan 0.000 0.551 13 I N -1.077 119.622 120.570 0.215 0.000 2.163 13 I HA -0.113 4.057 4.170 -0.001 0.000 0.240 13 I C 2.572 178.857 176.117 0.280 0.000 1.081 13 I CA 0.849 62.290 61.300 0.235 0.000 1.353 13 I CB -0.296 37.881 38.000 0.295 0.000 1.054 13 I HN 0.168 nan 8.210 nan 0.000 0.407 14 W N 1.173 122.493 121.300 0.034 0.000 2.374 14 W HA -0.145 4.513 4.660 -0.003 0.000 0.288 14 W C 2.713 179.233 176.519 0.002 0.000 1.218 14 W CA 0.629 57.980 57.345 0.010 0.000 1.245 14 W CB -0.682 28.764 29.460 -0.023 0.000 1.126 14 W HN 0.154 nan 8.180 nan 0.000 0.545 15 Q N 0.006 119.933 119.800 0.213 0.000 2.167 15 Q HA -0.116 4.223 4.340 -0.001 0.000 0.202 15 Q C 2.074 178.116 176.000 0.070 0.000 0.970 15 Q CA 1.338 57.207 55.803 0.109 0.000 0.855 15 Q CB -0.570 28.210 28.738 0.070 0.000 0.911 15 Q HN 0.403 nan 8.270 nan 0.000 0.438 16 R N -0.148 120.398 120.500 0.077 0.000 2.115 16 R HA 0.040 4.380 4.340 -0.001 0.000 0.226 16 R C 2.357 178.687 176.300 0.050 0.000 1.100 16 R CA 0.739 56.873 56.100 0.057 0.000 0.980 16 R CB -0.152 30.187 30.300 0.066 0.000 0.875 16 R HN 0.223 nan 8.270 nan 0.000 0.445 17 I N 0.700 121.284 120.570 0.023 0.000 2.202 17 I HA -0.269 3.900 4.170 -0.001 0.000 0.242 17 I C 2.054 178.106 176.117 -0.107 0.000 1.091 17 I CA 1.284 62.555 61.300 -0.049 0.000 1.368 17 I CB -0.235 37.692 38.000 -0.121 0.000 1.058 17 I HN 0.134 nan 8.210 nan 0.000 0.410 18 L N 0.591 121.794 121.223 -0.034 0.000 2.131 18 L HA -0.168 4.171 4.340 -0.001 0.000 0.210 18 L C 2.270 179.181 176.870 0.069 0.000 1.092 18 L CA 1.170 56.024 54.840 0.022 0.000 0.759 18 L CB -0.514 41.577 42.059 0.054 0.000 0.903 18 L HN 0.247 nan 8.230 nan 0.000 0.435 19 A N -2.572 120.253 122.820 0.007 0.000 2.379 19 A HA 0.020 4.339 4.320 -0.001 0.000 0.236 19 A C 0.668 178.187 177.584 -0.108 0.000 1.272 19 A CA -0.297 51.728 52.037 -0.019 0.000 0.886 19 A CB -0.555 18.433 19.000 -0.020 0.000 0.962 19 A HN 0.273 nan 8.150 nan 0.000 0.504 20 H N 0.992 119.919 119.070 -0.238 0.000 2.848 20 H HA 0.107 4.662 4.556 -0.001 0.000 0.341 20 H C -1.771 173.335 175.328 -0.370 0.000 1.060 20 H CA -1.108 54.763 56.048 -0.295 0.000 1.444 20 H CB 1.349 30.912 29.762 -0.332 0.000 1.446 20 H HN 0.053 nan 8.280 nan 0.000 0.583 21 P HA -0.162 nan 4.420 nan 0.000 0.218 21 P C 1.441 178.462 177.300 -0.465 0.000 1.148 21 P CA 0.961 63.668 63.100 -0.656 0.000 0.822 21 P CB -0.138 30.965 31.700 -0.995 0.000 0.784 22 F N 0.172 119.887 119.950 -0.392 0.000 2.102 22 F HA -0.211 4.315 4.527 -0.001 0.000 0.298 22 F C 2.086 177.657 175.800 -0.382 0.000 1.105 22 F CA 1.344 59.290 58.000 -0.091 0.000 1.239 22 F CB -0.606 38.522 39.000 0.213 0.000 0.991 22 F HN -0.305 nan 8.300 nan 0.000 0.474 23 V N 0.382 120.084 119.914 -0.354 0.000 2.261 23 V HA -0.336 3.783 4.120 -0.001 0.000 0.246 23 V C 2.686 178.479 176.094 -0.501 0.000 1.047 23 V CA 1.921 63.843 62.300 -0.629 0.000 1.015 23 V CB -1.515 29.759 31.823 -0.915 0.000 0.642 23 V HN 0.469 nan 8.190 nan 0.000 0.446 24 A N -0.539 121.971 122.820 -0.516 0.000 1.908 24 A HA -0.269 4.051 4.320 -0.001 0.000 0.218 24 A C 2.166 179.623 177.584 -0.211 0.000 1.181 24 A CA 2.081 53.889 52.037 -0.382 0.000 0.627 24 A CB -0.501 18.360 19.000 -0.231 0.000 0.818 24 A HN 0.663 nan 8.150 nan 0.000 0.445 25 E N -0.518 119.536 120.200 -0.243 0.000 2.072 25 E HA -0.105 4.244 4.350 -0.001 0.000 0.191 25 E C 2.036 178.470 176.600 -0.276 0.000 0.985 25 E CA 0.837 57.110 56.400 -0.212 0.000 0.801 25 E CB -0.251 29.318 29.700 -0.218 0.000 0.750 25 E HN 0.617 nan 8.360 nan 0.000 0.452 26 L N 0.091 121.052 121.223 -0.437 0.000 2.017 26 L HA -0.229 4.110 4.340 -0.001 0.000 0.208 26 L C 2.149 178.808 176.870 -0.352 0.000 1.073 26 L CA 1.529 55.982 54.840 -0.646 0.000 0.745 26 L CB -0.157 41.475 42.059 -0.712 0.000 0.894 26 L HN 0.196 nan 8.230 nan 0.000 0.432 27 Y N -0.609 119.561 120.300 -0.217 0.000 2.314 27 Y HA -0.107 4.442 4.550 -0.002 0.000 0.293 27 Y C 2.545 178.442 175.900 -0.004 0.000 1.129 27 Y CA 1.140 59.217 58.100 -0.038 0.000 1.201 27 Y CB -0.412 38.043 38.460 -0.009 0.000 0.999 27 Y HN 0.241 nan 8.280 nan 0.000 0.541 28 A N -0.730 122.144 122.820 0.090 0.000 1.968 28 A HA 0.206 4.526 4.320 -0.001 0.000 0.217 28 A C 2.107 179.722 177.584 0.052 0.000 1.169 28 A CA 1.472 53.547 52.037 0.063 0.000 0.638 28 A CB -1.023 17.989 19.000 0.020 0.000 0.812 28 A HN 0.640 nan 8.150 nan 0.000 0.446 29 G N -3.056 105.780 108.800 0.061 0.000 2.163 29 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.213 29 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.213 29 G C 0.725 175.681 174.900 0.094 0.000 0.991 29 G CA 0.821 45.996 45.100 0.126 0.000 0.653 29 G HN 0.441 nan 8.290 nan 0.000 0.518 30 T N 0.121 114.694 114.554 0.033 0.000 3.081 30 T HA 0.285 4.635 4.350 -0.001 0.000 0.250 30 T C 1.021 175.714 174.700 -0.011 0.000 1.100 30 T CA 0.382 62.485 62.100 0.005 0.000 1.038 30 T CB 0.029 68.885 68.868 -0.020 0.000 0.962 30 T HN 0.437 nan 8.240 nan 0.000 0.516 31 L N 3.663 124.851 121.223 -0.059 0.000 2.499 31 L HA 0.268 4.607 4.340 -0.001 0.000 0.273 31 L C -2.412 174.448 176.870 -0.018 0.000 1.195 31 L CA -1.699 53.030 54.840 -0.185 0.000 0.882 31 L CB 0.213 41.922 42.059 -0.582 0.000 1.133 31 L HN -0.115 nan 8.230 nan 0.000 0.483 32 P HA 0.023 nan 4.420 nan 0.000 0.267 32 P C 0.373 177.729 177.300 0.094 0.000 1.205 32 P CA -0.127 62.978 63.100 0.009 0.000 0.765 32 P CB 0.625 32.300 31.700 -0.042 0.000 0.828 33 M N 3.308 122.989 119.600 0.136 0.000 2.202 33 M HA -0.186 4.293 4.480 -0.001 0.000 0.262 33 M C 1.449 177.885 176.300 0.227 0.000 1.063 33 M CA 1.863 57.295 55.300 0.221 0.000 1.097 33 M CB -0.728 31.948 32.600 0.127 0.000 1.382 33 M HN 0.251 nan 8.290 nan 0.000 0.413 34 E N 0.276 120.558 120.200 0.136 0.000 2.110 34 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 34 E C 1.999 178.711 176.600 0.186 0.000 0.988 34 E CA 1.241 57.719 56.400 0.131 0.000 0.804 34 E CB -0.391 29.347 29.700 0.063 0.000 0.745 34 E HN 0.612 nan 8.360 nan 0.000 0.458 35 K N -0.066 120.426 120.400 0.154 0.000 2.097 35 K HA -0.119 4.200 4.320 -0.001 0.000 0.206 35 K C 2.089 178.949 176.600 0.434 0.000 1.049 35 K CA 0.921 57.350 56.287 0.236 0.000 0.933 35 K CB -0.268 32.263 32.500 0.052 0.000 0.717 35 K HN 0.044 nan 8.250 nan 0.000 0.442 36 F N 2.560 122.614 119.950 0.173 0.000 2.146 36 F HA -0.136 4.390 4.527 -0.002 0.000 0.298 36 F C 1.958 177.935 175.800 0.294 0.000 1.096 36 F CA 1.443 59.579 58.000 0.227 0.000 1.275 36 F CB 0.001 39.097 39.000 0.160 0.000 1.008 36 F HN -0.160 nan 8.300 nan 0.000 0.480 37 K N -0.955 119.592 120.400 0.245 0.000 2.009 37 K HA -0.277 4.042 4.320 -0.001 0.000 0.210 37 K C 2.100 178.750 176.600 0.083 0.000 1.049 37 K CA 2.091 58.437 56.287 0.097 0.000 0.929 37 K CB -0.851 31.738 32.500 0.148 0.000 0.714 37 K HN 0.394 nan 8.250 nan 0.000 0.440 38 Y N 0.402 120.750 120.300 0.079 0.000 2.165 38 Y HA -0.351 4.199 4.550 -0.001 0.000 0.286 38 Y C 2.275 178.212 175.900 0.062 0.000 1.155 38 Y CA 1.797 59.937 58.100 0.067 0.000 1.164 38 Y CB -0.515 38.000 38.460 0.091 0.000 0.978 38 Y HN 0.170 nan 8.280 nan 0.000 0.513 39 Y N 0.248 120.577 120.300 0.049 0.000 2.165 39 Y HA -0.266 4.283 4.550 -0.002 0.000 0.286 39 Y C 2.047 177.863 175.900 -0.140 0.000 1.155 39 Y CA 1.964 60.018 58.100 -0.076 0.000 1.164 39 Y CB -0.679 37.852 38.460 0.119 0.000 0.978 39 Y HN 0.183 nan 8.280 nan 0.000 0.513 40 L N -0.760 120.239 121.223 -0.373 0.000 2.046 40 L HA -0.253 4.086 4.340 -0.001 0.000 0.208 40 L C 2.346 179.110 176.870 -0.177 0.000 1.077 40 L CA 0.758 55.362 54.840 -0.393 0.000 0.747 40 L CB -0.708 41.098 42.059 -0.422 0.000 0.896 40 L HN 0.295 nan 8.230 nan 0.000 0.432 41 L N -0.527 120.590 121.223 -0.177 0.000 1.989 41 L HA -0.218 4.121 4.340 -0.001 0.000 0.211 41 L C 2.771 179.569 176.870 -0.120 0.000 1.071 41 L CA 1.731 56.502 54.840 -0.116 0.000 0.749 41 L CB -1.527 40.450 42.059 -0.136 0.000 0.890 41 L HN 0.348 nan 8.230 nan 0.000 0.431 42 Q N -0.570 119.063 119.800 -0.278 0.000 2.050 42 Q HA -0.234 4.105 4.340 -0.001 0.000 0.202 42 Q C 1.995 177.981 176.000 -0.024 0.000 0.980 42 Q CA 1.787 57.458 55.803 -0.220 0.000 0.840 42 Q CB -0.459 28.016 28.738 -0.439 0.000 0.898 42 Q HN 0.488 nan 8.270 nan 0.000 0.424 43 D N -0.624 119.710 120.400 -0.110 0.000 2.219 43 D HA -0.145 4.495 4.640 -0.001 0.000 0.205 43 D C 1.688 177.943 176.300 -0.076 0.000 0.970 43 D CA 0.458 54.380 54.000 -0.130 0.000 0.851 43 D CB -0.051 40.483 40.800 -0.443 0.000 0.943 43 D HN 0.207 nan 8.370 nan 0.000 0.488 44 Y N 0.843 121.086 120.300 -0.095 0.000 2.200 44 Y HA -0.169 4.380 4.550 -0.002 0.000 0.290 44 Y C 1.981 177.825 175.900 -0.093 0.000 1.137 44 Y CA 1.692 59.741 58.100 -0.085 0.000 1.163 44 Y CB -0.574 37.892 38.460 0.010 0.000 0.988 44 Y HN -0.050 nan 8.280 nan 0.000 0.518 45 N N -0.462 118.195 118.700 -0.071 0.000 2.120 45 N HA -0.274 4.466 4.740 -0.001 0.000 0.188 45 N C 1.879 177.283 175.510 -0.176 0.000 1.024 45 N CA 1.782 54.749 53.050 -0.138 0.000 0.852 45 N CB -0.911 37.556 38.487 -0.033 0.000 1.003 45 N HN 0.566 nan 8.380 nan 0.000 0.424 46 Y N 0.827 120.977 120.300 -0.251 0.000 2.165 46 Y HA -0.095 4.454 4.550 -0.002 0.000 0.286 46 Y C 2.013 177.686 175.900 -0.379 0.000 1.155 46 Y CA 1.539 59.441 58.100 -0.330 0.000 1.164 46 Y CB -0.304 37.896 38.460 -0.434 0.000 0.978 46 Y HN 0.091 nan 8.280 nan 0.000 0.513 47 L N -1.201 119.819 121.223 -0.338 0.000 2.056 47 L HA -0.215 4.124 4.340 -0.001 0.000 0.207 47 L C 2.385 179.034 176.870 -0.367 0.000 1.078 47 L CA 1.040 55.642 54.840 -0.397 0.000 0.749 47 L CB -0.754 41.040 42.059 -0.442 0.000 0.901 47 L HN 0.133 nan 8.230 nan 0.000 0.433 48 V N 0.250 119.895 119.914 -0.449 0.000 2.287 48 V HA -0.308 3.811 4.120 -0.001 0.000 0.248 48 V C 2.153 178.076 176.094 -0.285 0.000 1.053 48 V CA 1.989 64.071 62.300 -0.363 0.000 1.027 48 V CB -0.623 30.975 31.823 -0.374 0.000 0.646 48 V HN 0.532 nan 8.190 nan 0.000 0.447 49 N N -0.920 117.588 118.700 -0.321 0.000 2.396 49 N HA -0.094 4.645 4.740 -0.001 0.000 0.180 49 N C 1.719 177.008 175.510 -0.368 0.000 1.028 49 N CA 1.129 53.992 53.050 -0.312 0.000 0.893 49 N CB -0.171 38.141 38.487 -0.291 0.000 0.967 49 N HN 0.528 nan 8.380 nan 0.000 0.440 50 F N 2.258 121.816 119.950 -0.654 0.000 2.146 50 F HA -0.022 4.504 4.527 -0.003 0.000 0.298 50 F C 2.328 177.894 175.800 -0.389 0.000 1.096 50 F CA 1.018 58.620 58.000 -0.663 0.000 1.275 50 F CB -0.260 38.216 39.000 -0.874 0.000 1.008 50 F HN -0.031 nan 8.300 nan 0.000 0.480 51 A N 0.347 123.028 122.820 -0.231 0.000 1.933 51 A HA -0.209 4.110 4.320 -0.001 0.000 0.218 51 A C 2.238 179.685 177.584 -0.228 0.000 1.175 51 A CA 1.837 53.751 52.037 -0.205 0.000 0.628 51 A CB -0.667 18.266 19.000 -0.113 0.000 0.814 51 A HN 0.459 nan 8.150 nan 0.000 0.444 52 K N -0.336 119.928 120.400 -0.227 0.000 2.097 52 K HA -0.032 4.288 4.320 -0.001 0.000 0.205 52 K C 2.288 178.754 176.600 -0.223 0.000 1.050 52 K CA 1.012 57.184 56.287 -0.192 0.000 0.938 52 K CB -0.301 32.095 32.500 -0.173 0.000 0.718 52 K HN 0.448 nan 8.250 nan 0.000 0.442 53 A N 1.488 124.122 122.820 -0.311 0.000 1.902 53 A HA -0.121 4.199 4.320 -0.001 0.000 0.217 53 A C 2.116 179.503 177.584 -0.328 0.000 1.181 53 A CA 1.188 53.025 52.037 -0.333 0.000 0.623 53 A CB -0.584 18.158 19.000 -0.430 0.000 0.818 53 A HN 0.148 nan 8.150 nan 0.000 0.443 54 L N -0.512 120.471 121.223 -0.400 0.000 2.093 54 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 54 L C 2.858 179.634 176.870 -0.156 0.000 1.085 54 L CA 1.335 56.000 54.840 -0.292 0.000 0.755 54 L CB -0.391 41.489 42.059 -0.299 0.000 0.904 54 L HN 0.325 nan 8.230 nan 0.000 0.435 55 S N 0.115 115.727 115.700 -0.146 0.000 2.359 55 S HA -0.160 4.309 4.470 -0.001 0.000 0.224 55 S C 1.966 176.517 174.600 -0.081 0.000 1.035 55 S CA 1.275 59.419 58.200 -0.093 0.000 1.018 55 S CB -0.315 62.831 63.200 -0.090 0.000 0.876 55 S HN 0.270 nan 8.310 nan 0.000 0.448 56 L N 1.097 122.256 121.223 -0.106 0.000 2.012 56 L HA -0.171 4.168 4.340 -0.001 0.000 0.210 56 L C 2.798 179.632 176.870 -0.060 0.000 1.073 56 L CA 1.327 56.114 54.840 -0.089 0.000 0.748 56 L CB -0.703 41.286 42.059 -0.115 0.000 0.891 56 L HN 0.325 nan 8.230 nan 0.000 0.431 57 A N -0.083 122.693 122.820 -0.073 0.000 1.902 57 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 57 A C 2.529 180.209 177.584 0.161 0.000 1.181 57 A CA 1.788 53.826 52.037 0.003 0.000 0.623 57 A CB -0.786 18.130 19.000 -0.141 0.000 0.818 57 A HN 0.415 nan 8.150 nan 0.000 0.443 58 A N 0.421 123.290 122.820 0.082 0.000 1.940 58 A HA -0.121 4.198 4.320 -0.001 0.000 0.219 58 A C 2.463 180.040 177.584 -0.012 0.000 1.176 58 A CA 2.357 54.425 52.037 0.052 0.000 0.631 58 A CB -1.074 17.929 19.000 0.004 0.000 0.814 58 A HN 1.137 nan 8.150 nan 0.000 0.446 59 S N -0.622 115.065 115.700 -0.021 0.000 2.465 59 S HA -0.117 4.352 4.470 -0.001 0.000 0.241 59 S C 1.401 175.975 174.600 -0.045 0.000 1.000 59 S CA 1.330 59.506 58.200 -0.040 0.000 0.964 59 S CB -0.256 62.919 63.200 -0.042 0.000 0.763 59 S HN 0.611 nan 8.310 nan 0.000 0.512 60 R N 0.658 121.143 120.500 -0.024 0.000 2.629 60 R HA 0.487 4.827 4.340 -0.001 0.000 0.386 60 R C 0.071 176.307 176.300 -0.106 0.000 1.071 60 R CA 0.240 56.319 56.100 -0.035 0.000 1.104 60 R CB 0.763 31.067 30.300 0.007 0.000 1.370 60 R HN 0.380 nan 8.270 nan 0.000 0.574 61 A N 2.434 125.104 122.820 -0.251 0.000 2.520 61 A HA 0.184 4.504 4.320 -0.001 0.000 0.245 61 A C -1.423 175.865 177.584 -0.493 0.000 1.072 61 A CA -0.881 50.725 52.037 -0.718 0.000 0.761 61 A CB 0.081 18.655 19.000 -0.709 0.000 1.004 61 A HN 0.071 nan 8.150 nan 0.000 0.499 62 P HA 0.034 nan 4.420 nan 0.000 0.245 62 P C 0.013 177.170 177.300 -0.237 0.000 1.212 62 P CA 0.937 63.861 63.100 -0.294 0.000 0.774 62 P CB -0.081 31.480 31.700 -0.230 0.000 0.999 63 S N -2.607 112.916 115.700 -0.296 0.000 2.570 63 S HA 0.311 4.781 4.470 -0.001 0.000 0.270 63 S C 0.745 175.228 174.600 -0.195 0.000 1.149 63 S CA -0.706 57.380 58.200 -0.191 0.000 0.837 63 S CB 1.364 64.478 63.200 -0.143 0.000 1.124 63 S HN -0.246 nan 8.310 nan 0.000 0.465 64 V N 1.349 121.185 119.914 -0.130 0.000 2.287 64 V HA -0.151 3.968 4.120 -0.001 0.000 0.248 64 V C 2.266 178.295 176.094 -0.108 0.000 1.053 64 V CA 2.323 64.557 62.300 -0.110 0.000 1.027 64 V CB -0.906 30.871 31.823 -0.076 0.000 0.646 64 V HN 0.924 nan 8.190 nan 0.000 0.447 65 D N -0.046 120.299 120.400 -0.093 0.000 2.104 65 D HA -0.137 4.502 4.640 -0.001 0.000 0.194 65 D C 2.085 178.331 176.300 -0.090 0.000 0.994 65 D CA 1.131 55.088 54.000 -0.071 0.000 0.830 65 D CB -0.204 40.569 40.800 -0.046 0.000 0.959 65 D HN 0.194 nan 8.370 nan 0.000 0.452 66 L N 0.849 121.975 121.223 -0.160 0.000 2.042 66 L HA -0.123 4.216 4.340 -0.001 0.000 0.210 66 L C 2.406 179.142 176.870 -0.223 0.000 1.076 66 L CA 1.234 55.930 54.840 -0.240 0.000 0.749 66 L CB -1.061 40.630 42.059 -0.614 0.000 0.893 66 L HN 0.155 nan 8.230 nan 0.000 0.432 67 M N -0.921 118.530 119.600 -0.248 0.000 2.117 67 M HA -0.271 4.208 4.480 -0.001 0.000 0.262 67 M C 2.213 178.472 176.300 -0.068 0.000 1.065 67 M CA 1.695 56.902 55.300 -0.155 0.000 1.114 67 M CB -0.108 32.404 32.600 -0.147 0.000 1.361 67 M HN 0.143 nan 8.290 nan 0.000 0.408 68 K N -0.625 119.736 120.400 -0.065 0.000 2.063 68 K HA -0.141 4.178 4.320 -0.001 0.000 0.208 68 K C 1.806 178.401 176.600 -0.010 0.000 1.048 68 K CA 2.031 58.297 56.287 -0.036 0.000 0.928 68 K CB -0.325 32.153 32.500 -0.036 0.000 0.713 68 K HN 0.411 nan 8.250 nan 0.000 0.442 69 T N 0.828 115.383 114.554 0.002 0.000 2.708 69 T HA -0.138 4.211 4.350 -0.001 0.000 0.266 69 T C 1.942 176.668 174.700 0.043 0.000 1.037 69 T CA 1.399 63.514 62.100 0.025 0.000 1.146 69 T CB -0.217 68.684 68.868 0.055 0.000 0.865 69 T HN 0.342 nan 8.240 nan 0.000 0.435 70 A N 1.198 124.069 122.820 0.084 0.000 1.902 70 A HA -0.002 4.318 4.320 -0.001 0.000 0.217 70 A C 2.179 179.784 177.584 0.035 0.000 1.181 70 A CA 1.112 53.197 52.037 0.079 0.000 0.623 70 A CB -0.758 18.336 19.000 0.156 0.000 0.818 70 A HN 0.333 nan 8.150 nan 0.000 0.443 71 L N -0.037 121.200 121.223 0.024 0.000 2.046 71 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 71 L C 2.363 179.269 176.870 0.061 0.000 1.077 71 L CA 2.285 57.138 54.840 0.021 0.000 0.747 71 L CB -1.035 41.019 42.059 -0.009 0.000 0.896 71 L HN 0.660 nan 8.230 nan 0.000 0.432 72 E N -0.948 119.283 120.200 0.051 0.000 2.077 72 E HA -0.230 4.119 4.350 -0.001 0.000 0.193 72 E C 2.173 178.824 176.600 0.085 0.000 0.989 72 E CA 0.855 57.300 56.400 0.074 0.000 0.800 72 E CB 0.048 29.769 29.700 0.035 0.000 0.746 72 E HN 0.207 nan 8.360 nan 0.000 0.452 73 L N 0.766 122.021 121.223 0.053 0.000 2.083 73 L HA -0.130 4.209 4.340 -0.001 0.000 0.209 73 L C 2.369 179.335 176.870 0.161 0.000 1.083 73 L CA 1.970 56.864 54.840 0.090 0.000 0.752 73 L CB -1.306 40.794 42.059 0.068 0.000 0.899 73 L HN 0.220 nan 8.230 nan 0.000 0.433 74 A N -1.797 121.082 122.820 0.097 0.000 1.854 74 A HA -0.260 4.059 4.320 -0.001 0.000 0.214 74 A C 2.307 179.971 177.584 0.135 0.000 1.192 74 A CA 1.386 53.467 52.037 0.074 0.000 0.611 74 A CB -0.958 18.051 19.000 0.015 0.000 0.832 74 A HN 0.418 nan 8.150 nan 0.000 0.442 75 Y N 1.005 121.317 120.300 0.019 0.000 2.242 75 Y HA 0.001 4.548 4.550 -0.005 0.000 0.291 75 Y C 2.449 178.379 175.900 0.049 0.000 1.137 75 Y CA 1.026 59.139 58.100 0.023 0.000 1.181 75 Y CB -0.799 37.669 38.460 0.013 0.000 0.989 75 Y HN 0.232 nan 8.280 nan 0.000 0.527 76 G N -1.518 107.335 108.800 0.089 0.000 2.462 76 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.220 76 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.220 76 G C 1.679 176.614 174.900 0.059 0.000 1.121 76 G CA 1.465 46.587 45.100 0.037 0.000 0.758 76 G HN 0.412 nan 8.290 nan 0.000 0.559 77 T N 0.346 114.966 114.554 0.110 0.000 2.812 77 T HA -0.043 4.307 4.350 -0.001 0.000 0.264 77 T C 2.582 177.289 174.700 0.012 0.000 1.042 77 T CA 0.977 63.154 62.100 0.128 0.000 1.140 77 T CB -0.106 68.888 68.868 0.210 0.000 0.870 77 T HN 0.067 nan 8.240 nan 0.000 0.445 78 V N 1.340 121.223 119.914 -0.051 0.000 2.295 78 V HA -0.162 3.958 4.120 -0.001 0.000 0.246 78 V C 2.756 178.765 176.094 -0.141 0.000 1.049 78 V CA 1.928 64.169 62.300 -0.097 0.000 1.024 78 V CB -0.864 30.884 31.823 -0.126 0.000 0.648 78 V HN 0.475 nan 8.190 nan 0.000 0.447 79 T N -0.657 113.734 114.554 -0.272 0.000 2.985 79 T HA 0.057 4.407 4.350 -0.001 0.000 0.266 79 T C 1.398 176.048 174.700 -0.083 0.000 1.076 79 T CA 1.219 63.168 62.100 -0.251 0.000 1.135 79 T CB -0.053 68.562 68.868 -0.423 0.000 0.890 79 T HN 0.636 nan 8.240 nan 0.000 0.480 80 G N 0.540 109.326 108.800 -0.024 0.000 2.543 80 G HA2 0.129 4.089 3.960 -0.001 0.000 0.221 80 G HA3 0.129 4.089 3.960 -0.001 0.000 0.221 80 G C 1.096 176.030 174.900 0.057 0.000 1.902 80 G CA -0.069 45.050 45.100 0.033 0.000 0.838 80 G HN 0.317 nan 8.290 nan 0.000 0.650 81 E N -0.159 120.089 120.200 0.079 0.000 2.035 81 E HA -0.207 4.142 4.350 -0.001 0.000 0.204 81 E C 2.599 179.278 176.600 0.131 0.000 1.025 81 E CA 1.537 57.989 56.400 0.087 0.000 0.835 81 E CB -0.246 29.464 29.700 0.017 0.000 0.764 81 E HN 0.301 nan 8.360 nan 0.000 0.457 82 M N 0.057 119.683 119.600 0.044 0.000 2.108 82 M HA -0.222 4.257 4.480 -0.001 0.000 0.261 82 M C 2.370 178.807 176.300 0.227 0.000 1.066 82 M CA 1.584 56.967 55.300 0.138 0.000 1.107 82 M CB -0.199 32.439 32.600 0.064 0.000 1.356 82 M HN 0.168 nan 8.290 nan 0.000 0.406 83 A N 0.229 123.128 122.820 0.131 0.000 1.877 83 A HA -0.226 4.094 4.320 -0.001 0.000 0.216 83 A C 1.822 179.493 177.584 0.145 0.000 1.186 83 A CA 2.313 54.415 52.037 0.109 0.000 0.620 83 A CB -1.020 18.009 19.000 0.050 0.000 0.822 83 A HN 0.528 nan 8.150 nan 0.000 0.443 84 N N -1.562 117.241 118.700 0.171 0.000 2.104 84 N HA -0.182 4.557 4.740 -0.001 0.000 0.190 84 N C 1.516 177.173 175.510 0.245 0.000 1.024 84 N CA 1.848 55.006 53.050 0.180 0.000 0.853 84 N CB -0.411 38.168 38.487 0.152 0.000 1.008 84 N HN 0.520 nan 8.380 nan 0.000 0.424 85 Y N 1.164 121.545 120.300 0.135 0.000 2.114 85 Y HA -0.100 4.449 4.550 -0.001 0.000 0.284 85 Y C 2.258 178.167 175.900 0.014 0.000 1.143 85 Y CA 1.343 59.527 58.100 0.139 0.000 1.135 85 Y CB -0.620 37.975 38.460 0.226 0.000 0.980 85 Y HN 0.200 nan 8.280 nan 0.000 0.499 86 E N -0.367 119.918 120.200 0.141 0.000 2.086 86 E HA -0.298 4.052 4.350 -0.001 0.000 0.200 86 E C 2.353 178.955 176.600 0.003 0.000 1.012 86 E CA 1.472 57.857 56.400 -0.024 0.000 0.812 86 E CB -0.362 29.353 29.700 0.025 0.000 0.743 86 E HN 0.470 nan 8.360 nan 0.000 0.453 87 A N 0.446 123.300 122.820 0.056 0.000 1.930 87 A HA -0.130 4.190 4.320 -0.001 0.000 0.217 87 A C 2.045 179.668 177.584 0.065 0.000 1.175 87 A CA 0.874 52.946 52.037 0.057 0.000 0.627 87 A CB -0.292 18.751 19.000 0.072 0.000 0.815 87 A HN 0.101 nan 8.150 nan 0.000 0.443 88 L N -0.285 120.982 121.223 0.074 0.000 2.056 88 L HA -0.089 4.250 4.340 -0.001 0.000 0.207 88 L C 2.472 179.381 176.870 0.064 0.000 1.078 88 L CA 1.364 56.263 54.840 0.098 0.000 0.749 88 L CB -1.022 41.095 42.059 0.097 0.000 0.901 88 L HN 0.370 nan 8.230 nan 0.000 0.433 89 L N -0.696 120.522 121.223 -0.009 0.000 1.989 89 L HA -0.280 4.059 4.340 -0.001 0.000 0.211 89 L C 2.608 179.473 176.870 -0.007 0.000 1.071 89 L CA 1.616 56.431 54.840 -0.041 0.000 0.749 89 L CB -0.620 41.363 42.059 -0.127 0.000 0.890 89 L HN 0.272 nan 8.230 nan 0.000 0.431 90 K N 0.383 120.780 120.400 -0.006 0.000 2.032 90 K HA -0.271 4.048 4.320 -0.001 0.000 0.209 90 K C 2.066 178.684 176.600 0.030 0.000 1.048 90 K CA 1.887 58.178 56.287 0.007 0.000 0.927 90 K CB -0.083 32.422 32.500 0.009 0.000 0.712 90 K HN 0.273 nan 8.250 nan 0.000 0.441 91 E N -0.141 120.091 120.200 0.053 0.000 2.204 91 E HA -0.113 4.236 4.350 -0.001 0.000 0.194 91 E C 1.339 177.981 176.600 0.070 0.000 0.989 91 E CA 0.700 57.141 56.400 0.068 0.000 0.824 91 E CB 0.321 30.084 29.700 0.106 0.000 0.756 91 E HN 0.128 nan 8.360 nan 0.000 0.477 92 V N -0.361 119.602 119.914 0.081 0.000 3.649 92 V HA 0.124 4.243 4.120 -0.001 0.000 0.275 92 V C 1.035 177.164 176.094 0.057 0.000 1.281 92 V CA 0.837 63.191 62.300 0.091 0.000 1.143 92 V CB 0.442 32.353 31.823 0.146 0.000 0.892 92 V HN 0.513 nan 8.190 nan 0.000 0.441 93 G N 0.734 109.556 108.800 0.036 0.000 2.142 93 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.225 93 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.225 93 G C -0.148 174.760 174.900 0.014 0.000 1.015 93 G CA 0.103 45.217 45.100 0.023 0.000 0.716 93 G HN 0.431 nan 8.290 nan 0.000 0.508 94 L N 1.307 122.532 121.223 0.003 0.000 2.329 94 L HA 0.702 5.042 4.340 -0.001 0.000 0.279 94 L C 0.961 177.810 176.870 -0.035 0.000 1.014 94 L CA -0.459 54.372 54.840 -0.015 0.000 0.814 94 L CB 1.991 44.035 42.059 -0.025 0.000 1.257 94 L HN 0.383 nan 8.230 nan 0.000 0.424 95 S N 2.333 118.012 115.700 -0.034 0.000 2.713 95 S HA 0.446 4.915 4.470 -0.001 0.000 0.283 95 S C 1.066 175.622 174.600 -0.072 0.000 1.161 95 S CA -0.870 57.305 58.200 -0.043 0.000 0.999 95 S CB 1.177 64.365 63.200 -0.020 0.000 1.039 95 S HN 0.598 nan 8.310 nan 0.000 0.548 96 L N 0.512 121.689 121.223 -0.076 0.000 2.131 96 L HA -0.083 4.256 4.340 -0.001 0.000 0.210 96 L C 2.992 179.852 176.870 -0.018 0.000 1.092 96 L CA 1.538 56.329 54.840 -0.081 0.000 0.759 96 L CB -0.604 41.434 42.059 -0.036 0.000 0.903 96 L HN 0.831 nan 8.230 nan 0.000 0.435 97 R N 0.412 120.907 120.500 -0.008 0.000 2.081 97 R HA -0.178 4.162 4.340 -0.001 0.000 0.235 97 R C 1.821 178.124 176.300 0.006 0.000 1.131 97 R CA 1.790 57.894 56.100 0.007 0.000 0.960 97 R CB -0.154 30.149 30.300 0.006 0.000 0.856 97 R HN 0.295 nan 8.270 nan 0.000 0.436 98 D N 0.529 120.925 120.400 -0.006 0.000 2.123 98 D HA -0.169 4.471 4.640 -0.001 0.000 0.196 98 D C 1.748 178.048 176.300 -0.000 0.000 0.992 98 D CA 1.592 55.589 54.000 -0.004 0.000 0.833 98 D CB -0.246 40.547 40.800 -0.012 0.000 0.954 98 D HN 0.425 nan 8.370 nan 0.000 0.455 99 A N 1.190 124.004 122.820 -0.010 0.000 1.858 99 A HA -0.092 4.227 4.320 -0.001 0.000 0.216 99 A C 2.359 179.990 177.584 0.080 0.000 1.190 99 A CA 2.445 54.502 52.037 0.034 0.000 0.617 99 A CB -0.831 18.172 19.000 0.005 0.000 0.827 99 A HN 0.244 nan 8.150 nan 0.000 0.443 100 A N -0.475 122.389 122.820 0.073 0.000 2.024 100 A HA -0.163 4.157 4.320 -0.001 0.000 0.220 100 A C 1.847 179.451 177.584 0.034 0.000 1.164 100 A CA 1.720 53.793 52.037 0.060 0.000 0.643 100 A CB -0.434 18.596 19.000 0.050 0.000 0.806 100 A HN 0.676 nan 8.150 nan 0.000 0.451 101 E N -0.339 119.877 120.200 0.026 0.000 2.400 101 E HA 0.276 4.625 4.350 -0.001 0.000 0.195 101 E C 0.762 177.372 176.600 0.017 0.000 1.012 101 E CA 0.111 56.522 56.400 0.019 0.000 0.875 101 E CB -0.003 29.707 29.700 0.017 0.000 0.859 101 E HN 0.558 nan 8.360 nan 0.000 0.498 102 A N 2.211 125.040 122.820 0.014 0.000 2.522 102 A HA -0.019 4.300 4.320 -0.001 0.000 0.256 102 A C -0.085 177.499 177.584 -0.001 0.000 1.086 102 A CA 0.189 52.227 52.037 0.002 0.000 0.763 102 A CB -0.009 18.978 19.000 -0.021 0.000 1.024 102 A HN 0.084 nan 8.150 nan 0.000 0.502 103 E N 3.846 124.050 120.200 0.008 0.000 2.290 103 E HA 0.218 4.567 4.350 -0.001 0.000 0.277 103 E C -2.110 174.487 176.600 -0.005 0.000 1.035 103 E CA -1.588 54.819 56.400 0.011 0.000 0.873 103 E CB 0.673 30.391 29.700 0.029 0.000 1.029 103 E HN 0.533 nan 8.360 nan 0.000 0.419 104 P HA -0.037 nan 4.420 nan 0.000 0.271 104 P C -0.788 176.513 177.300 0.002 0.000 1.216 104 P CA -0.324 62.764 63.100 -0.021 0.000 0.776 104 P CB 0.546 32.246 31.700 0.000 0.000 0.881 105 N N 2.845 121.535 118.700 -0.016 0.000 2.317 105 N HA 0.068 4.808 4.740 -0.001 0.000 0.245 105 N C 1.147 176.680 175.510 0.039 0.000 1.294 105 N CA -0.323 52.751 53.050 0.041 0.000 0.924 105 N CB 0.263 38.792 38.487 0.071 0.000 1.186 105 N HN 0.139 nan 8.380 nan 0.000 0.495 106 R N -0.235 120.308 120.500 0.072 0.000 2.096 106 R HA -0.038 4.301 4.340 -0.001 0.000 0.235 106 R C 1.751 178.101 176.300 0.084 0.000 1.127 106 R CA 0.846 56.994 56.100 0.080 0.000 0.968 106 R CB -1.342 29.021 30.300 0.105 0.000 0.861 106 R HN 0.512 nan 8.270 nan 0.000 0.440 107 V N 1.995 121.943 119.914 0.056 0.000 2.358 107 V HA -0.205 3.914 4.120 -0.001 0.000 0.246 107 V C 2.243 178.437 176.094 0.166 0.000 1.047 107 V CA 1.720 64.083 62.300 0.104 0.000 1.035 107 V CB -0.647 31.182 31.823 0.009 0.000 0.658 107 V HN 0.276 nan 8.190 nan 0.000 0.452 108 N N 0.690 119.459 118.700 0.116 0.000 2.069 108 N HA -0.153 4.586 4.740 -0.001 0.000 0.191 108 N C 1.705 177.302 175.510 0.144 0.000 1.031 108 N CA 1.707 54.896 53.050 0.232 0.000 0.852 108 N CB -0.402 38.162 38.487 0.129 0.000 1.018 108 N HN 0.294 nan 8.380 nan 0.000 0.423 109 V N 0.262 120.223 119.914 0.079 0.000 2.287 109 V HA -0.203 3.916 4.120 -0.001 0.000 0.248 109 V C 2.353 178.470 176.094 0.039 0.000 1.053 109 V CA 1.960 64.288 62.300 0.047 0.000 1.027 109 V CB -0.812 31.038 31.823 0.044 0.000 0.646 109 V HN 0.309 nan 8.190 nan 0.000 0.447 110 S N -1.235 114.499 115.700 0.057 0.000 2.368 110 S HA -0.190 4.279 4.470 -0.001 0.000 0.224 110 S C 1.937 176.412 174.600 -0.209 0.000 1.029 110 S CA 1.578 59.795 58.200 0.029 0.000 0.988 110 S CB -0.451 62.861 63.200 0.186 0.000 0.838 110 S HN 0.606 nan 8.310 nan 0.000 0.462 111 Y N 2.215 122.215 120.300 -0.499 0.000 2.133 111 Y HA 0.006 4.556 4.550 -0.001 0.000 0.287 111 Y C 2.199 177.951 175.900 -0.246 0.000 1.134 111 Y CA 1.003 58.675 58.100 -0.713 0.000 1.133 111 Y CB -0.910 37.361 38.460 -0.315 0.000 0.987 111 Y HN 0.195 nan 8.280 nan 0.000 0.502 112 M N -0.500 119.070 119.600 -0.051 0.000 2.108 112 M HA -0.239 4.240 4.480 -0.001 0.000 0.261 112 M C 2.434 178.664 176.300 -0.118 0.000 1.066 112 M CA 1.896 57.094 55.300 -0.170 0.000 1.107 112 M CB -0.596 31.922 32.600 -0.135 0.000 1.356 112 M HN 0.304 nan 8.290 nan 0.000 0.406 113 A N -0.428 122.361 122.820 -0.052 0.000 1.883 113 A HA -0.239 4.080 4.320 -0.001 0.000 0.217 113 A C 2.013 179.600 177.584 0.005 0.000 1.186 113 A CA 1.663 53.688 52.037 -0.022 0.000 0.624 113 A CB -1.167 17.845 19.000 0.020 0.000 0.822 113 A HN 0.597 nan 8.150 nan 0.000 0.444 114 Y N 0.550 120.801 120.300 -0.082 0.000 2.145 114 Y HA -0.175 4.375 4.550 -0.001 0.000 0.286 114 Y C 1.980 177.888 175.900 0.013 0.000 1.145 114 Y CA 1.899 60.000 58.100 0.001 0.000 1.148 114 Y CB -0.277 38.198 38.460 0.026 0.000 0.981 114 Y HN 0.221 nan 8.280 nan 0.000 0.507 115 L N -0.103 121.085 121.223 -0.059 0.000 2.056 115 L HA -0.217 4.122 4.340 -0.001 0.000 0.207 115 L C 2.441 179.169 176.870 -0.238 0.000 1.078 115 L CA 1.687 56.424 54.840 -0.173 0.000 0.749 115 L CB -0.547 41.403 42.059 -0.182 0.000 0.901 115 L HN 0.147 nan 8.230 nan 0.000 0.433 116 K N -0.560 119.718 120.400 -0.202 0.000 2.057 116 K HA -0.141 4.178 4.320 -0.001 0.000 0.206 116 K C 2.414 178.919 176.600 -0.158 0.000 1.050 116 K CA 1.440 57.618 56.287 -0.182 0.000 0.935 116 K CB -0.172 32.235 32.500 -0.154 0.000 0.715 116 K HN 0.131 nan 8.250 nan 0.000 0.439 117 S N 0.483 116.095 115.700 -0.146 0.000 2.353 117 S HA -0.165 4.304 4.470 -0.001 0.000 0.222 117 S C 1.949 176.456 174.600 -0.155 0.000 1.035 117 S CA 2.057 60.185 58.200 -0.119 0.000 1.025 117 S CB -0.383 62.768 63.200 -0.080 0.000 0.902 117 S HN 0.265 nan 8.310 nan 0.000 0.440 118 T N 1.171 115.565 114.554 -0.266 0.000 2.674 118 T HA -0.121 4.229 4.350 -0.001 0.000 0.265 118 T C 1.991 176.573 174.700 -0.196 0.000 1.039 118 T CA 1.610 63.557 62.100 -0.254 0.000 1.150 118 T CB -0.921 67.701 68.868 -0.409 0.000 0.864 118 T HN 0.541 nan 8.240 nan 0.000 0.427 119 C N 1.576 120.749 119.300 -0.212 0.000 2.419 119 C HA 0.199 4.658 4.460 -0.001 0.000 0.283 119 C C 3.046 177.956 174.990 -0.134 0.000 1.373 119 C CA 0.190 59.096 59.018 -0.187 0.000 1.781 119 C CB -1.524 26.087 27.740 -0.214 0.000 1.886 119 C HN 0.649 nan 8.230 nan 0.000 0.520 120 A N -0.746 122.003 122.820 -0.118 0.000 2.081 120 A HA 0.273 4.592 4.320 -0.001 0.000 0.214 120 A C 1.832 179.378 177.584 -0.062 0.000 1.158 120 A CA 0.928 52.915 52.037 -0.083 0.000 0.724 120 A CB -0.089 18.865 19.000 -0.077 0.000 0.826 120 A HN 0.600 nan 8.150 nan 0.000 0.463 121 L N -1.461 119.724 121.223 -0.065 0.000 2.902 121 L HA 0.221 4.560 4.340 -0.001 0.000 0.254 121 L C 0.192 177.044 176.870 -0.030 0.000 1.115 121 L CA -0.121 54.697 54.840 -0.037 0.000 0.947 121 L CB 0.081 42.127 42.059 -0.022 0.000 1.369 121 L HN 0.110 nan 8.230 nan 0.000 0.538 122 E N 1.016 121.181 120.200 -0.058 0.000 2.267 122 E HA 0.347 4.696 4.350 -0.001 0.000 0.258 122 E C 0.023 176.574 176.600 -0.082 0.000 1.074 122 E CA -0.380 55.980 56.400 -0.066 0.000 0.915 122 E CB 0.838 30.460 29.700 -0.129 0.000 1.186 122 E HN 0.039 nan 8.360 nan 0.000 0.439 123 G N 0.210 108.965 108.800 -0.074 0.000 2.484 123 G HA2 -0.071 3.888 3.960 -0.001 0.000 0.235 123 G HA3 -0.071 3.888 3.960 -0.001 0.000 0.235 123 G C 0.476 175.337 174.900 -0.065 0.000 1.282 123 G CA -0.232 44.853 45.100 -0.025 0.000 0.857 123 G HN 0.485 nan 8.290 nan 0.000 0.571 124 F N 1.601 121.445 119.950 -0.177 0.000 2.091 124 F HA -0.194 4.331 4.527 -0.003 0.000 0.299 124 F C 2.264 177.931 175.800 -0.223 0.000 1.103 124 F CA 1.791 59.638 58.000 -0.255 0.000 1.228 124 F CB -0.237 38.533 39.000 -0.384 0.000 0.984 124 F HN 0.551 nan 8.300 nan 0.000 0.477 125 Y N -0.114 120.167 120.300 -0.032 0.000 2.293 125 Y HA -0.212 4.336 4.550 -0.004 0.000 0.291 125 Y C 2.466 178.247 175.900 -0.200 0.000 1.137 125 Y CA 0.999 59.038 58.100 -0.102 0.000 1.202 125 Y CB -0.624 37.869 38.460 0.056 0.000 0.990 125 Y HN 0.098 nan 8.280 nan 0.000 0.537 126 Q N -0.594 119.119 119.800 -0.145 0.000 2.124 126 Q HA -0.181 4.158 4.340 -0.001 0.000 0.202 126 Q C 2.358 178.080 176.000 -0.464 0.000 0.977 126 Q CA 1.867 57.364 55.803 -0.511 0.000 0.850 126 Q CB -0.698 27.455 28.738 -0.974 0.000 0.901 126 Q HN 0.485 nan 8.270 nan 0.000 0.429 127 C N -0.348 118.720 119.300 -0.387 0.000 2.432 127 C HA -0.102 4.357 4.460 -0.001 0.000 0.277 127 C C 2.427 177.279 174.990 -0.230 0.000 1.249 127 C CA 0.553 59.379 59.018 -0.321 0.000 1.725 127 C CB -0.753 26.750 27.740 -0.394 0.000 2.028 127 C HN 0.544 nan 8.230 nan 0.000 0.477 128 M N 1.333 120.739 119.600 -0.323 0.000 2.149 128 M HA -0.125 4.354 4.480 -0.001 0.000 0.261 128 M C 2.411 178.770 176.300 0.098 0.000 1.064 128 M CA 2.060 57.268 55.300 -0.153 0.000 1.102 128 M CB -1.706 30.781 32.600 -0.188 0.000 1.369 128 M HN 0.464 nan 8.290 nan 0.000 0.408 129 A N -0.216 122.688 122.820 0.141 0.000 1.969 129 A HA 0.102 4.421 4.320 -0.001 0.000 0.218 129 A C 2.383 180.214 177.584 0.413 0.000 1.169 129 A CA 1.755 54.008 52.037 0.361 0.000 0.635 129 A CB -0.724 18.503 19.000 0.379 0.000 0.810 129 A HN 0.479 nan 8.150 nan 0.000 0.445 130 A N -0.645 122.352 122.820 0.294 0.000 2.014 130 A HA 0.169 4.489 4.320 -0.001 0.000 0.218 130 A C 1.980 179.749 177.584 0.308 0.000 1.163 130 A CA 1.145 53.396 52.037 0.357 0.000 0.652 130 A CB -0.367 18.822 19.000 0.314 0.000 0.808 130 A HN 0.450 nan 8.150 nan 0.000 0.449 131 L N -1.145 120.223 121.223 0.241 0.000 2.375 131 L HA 0.053 4.392 4.340 -0.001 0.000 0.215 131 L C 2.254 179.390 176.870 0.444 0.000 1.108 131 L CA 0.087 55.107 54.840 0.301 0.000 0.830 131 L CB -0.242 41.912 42.059 0.157 0.000 0.959 131 L HN 0.387 nan 8.230 nan 0.000 0.457 132 L N 1.343 122.829 121.223 0.438 0.000 2.017 132 L HA -0.062 4.277 4.340 -0.001 0.000 0.208 132 L C -0.526 176.703 176.870 0.599 0.000 1.073 132 L CA 2.142 57.321 54.840 0.564 0.000 0.745 132 L CB -1.424 41.023 42.059 0.647 0.000 0.894 132 L HN 0.064 nan 8.230 nan 0.000 0.432 133 P HA -0.137 nan 4.420 nan 0.000 0.216 133 P C 1.939 179.363 177.300 0.206 0.000 1.150 133 P CA 1.941 65.196 63.100 0.258 0.000 0.837 133 P CB -0.341 31.297 31.700 -0.102 0.000 0.786 134 C N -1.953 117.450 119.300 0.173 0.000 2.413 134 C HA -0.139 4.320 4.460 -0.001 0.000 0.277 134 C C 2.503 177.459 174.990 -0.058 0.000 1.228 134 C CA 0.590 59.573 59.018 -0.059 0.000 1.731 134 C CB -2.180 25.434 27.740 -0.210 0.000 2.042 134 C HN 0.138 nan 8.230 nan 0.000 0.468 135 F N -0.708 119.352 119.950 0.183 0.000 2.113 135 F HA -0.148 4.382 4.527 0.005 0.000 0.297 135 F C 2.498 178.577 175.800 0.465 0.000 1.103 135 F CA 1.648 59.803 58.000 0.259 0.000 1.248 135 F CB -0.425 38.681 39.000 0.178 0.000 0.999 135 F HN 0.326 nan 8.300 nan 0.000 0.475 136 W N 1.574 123.179 121.300 0.508 0.000 2.407 136 W HA -0.157 4.507 4.660 0.006 0.000 0.305 136 W C 2.848 179.645 176.519 0.464 0.000 1.196 136 W CA 1.727 59.395 57.345 0.537 0.000 1.311 136 W CB -1.097 28.779 29.460 0.694 0.000 1.135 136 W HN 0.104 nan 8.180 nan 0.000 0.514 137 S N -0.446 115.417 115.700 0.271 0.000 2.359 137 S HA -0.317 4.152 4.470 -0.001 0.000 0.224 137 S C 1.911 176.610 174.600 0.165 0.000 1.035 137 S CA 1.606 59.626 58.200 -0.301 0.000 1.018 137 S CB -1.523 61.250 63.200 -0.713 0.000 0.876 137 S HN 0.223 nan 8.310 nan 0.000 0.448 138 Y N 2.487 122.845 120.300 0.097 0.000 2.207 138 Y HA 0.048 4.597 4.550 -0.001 0.000 0.287 138 Y C 2.981 178.991 175.900 0.183 0.000 1.156 138 Y CA 0.224 58.341 58.100 0.029 0.000 1.182 138 Y CB -1.150 37.156 38.460 -0.258 0.000 0.979 138 Y HN 0.427 nan 8.280 nan 0.000 0.521 139 A N -0.398 122.794 122.820 0.620 0.000 1.873 139 A HA -0.206 4.113 4.320 -0.001 0.000 0.215 139 A C 2.215 180.054 177.584 0.426 0.000 1.186 139 A CA 1.696 54.091 52.037 0.598 0.000 0.616 139 A CB -0.699 18.724 19.000 0.706 0.000 0.823 139 A HN 0.483 nan 8.150 nan 0.000 0.442 140 E N -0.241 120.226 120.200 0.445 0.000 2.106 140 E HA -0.141 4.209 4.350 -0.001 0.000 0.192 140 E C 1.840 178.535 176.600 0.158 0.000 0.984 140 E CA 0.971 57.565 56.400 0.323 0.000 0.806 140 E CB -0.218 29.704 29.700 0.369 0.000 0.750 140 E HN 0.649 nan 8.360 nan 0.000 0.458 141 I N 0.918 121.547 120.570 0.098 0.000 2.151 141 I HA -0.325 3.845 4.170 -0.001 0.000 0.243 141 I C 2.522 178.583 176.117 -0.093 0.000 1.080 141 I CA 1.233 62.528 61.300 -0.008 0.000 1.339 141 I CB -0.331 37.610 38.000 -0.099 0.000 1.039 141 I HN 0.208 nan 8.210 nan 0.000 0.409 142 A N -0.046 122.798 122.820 0.040 0.000 1.902 142 A HA -0.272 4.047 4.320 -0.001 0.000 0.217 142 A C 2.296 179.927 177.584 0.078 0.000 1.181 142 A CA 1.875 53.986 52.037 0.124 0.000 0.623 142 A CB -0.650 18.540 19.000 0.317 0.000 0.818 142 A HN 0.517 nan 8.150 nan 0.000 0.443 143 E N -0.849 119.416 120.200 0.108 0.000 2.265 143 E HA -0.216 4.134 4.350 -0.001 0.000 0.196 143 E C 2.091 178.689 176.600 -0.004 0.000 0.996 143 E CA 1.214 57.670 56.400 0.094 0.000 0.832 143 E CB 0.004 29.797 29.700 0.155 0.000 0.756 143 E HN 0.549 nan 8.360 nan 0.000 0.491 144 R N -0.944 119.494 120.500 -0.104 0.000 2.146 144 R HA 0.046 4.385 4.340 -0.001 0.000 0.206 144 R C 1.509 177.521 176.300 -0.479 0.000 1.049 144 R CA 0.943 56.871 56.100 -0.287 0.000 1.029 144 R CB 0.256 30.336 30.300 -0.367 0.000 0.949 144 R HN 0.203 nan 8.270 nan 0.000 0.471 145 H N -1.374 117.511 119.070 -0.309 0.000 2.652 145 H HA 0.269 4.825 4.556 -0.002 0.000 0.274 145 H C 1.345 176.615 175.328 -0.097 0.000 1.021 145 H CA 0.497 56.339 56.048 -0.343 0.000 1.187 145 H CB 1.002 30.304 29.762 -0.767 0.000 1.505 145 H HN 0.403 nan 8.280 nan 0.000 0.530 146 G N 1.078 109.917 108.800 0.066 0.000 2.469 146 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.219 146 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.219 146 G C 1.927 176.935 174.900 0.181 0.000 1.150 146 G CA 0.928 46.158 45.100 0.216 0.000 0.763 146 G HN 0.461 nan 8.290 nan 0.000 0.561 147 G N 0.700 109.562 108.800 0.104 0.000 2.450 147 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.220 147 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.220 147 G C 1.764 176.725 174.900 0.102 0.000 1.130 147 G CA 1.120 46.270 45.100 0.083 0.000 0.760 147 G HN 0.527 nan 8.290 nan 0.000 0.557 148 K N -0.041 120.442 120.400 0.138 0.000 2.439 148 K HA 0.201 4.520 4.320 -0.001 0.000 0.197 148 K C 2.240 178.925 176.600 0.143 0.000 1.041 148 K CA 0.049 56.419 56.287 0.137 0.000 0.970 148 K CB -0.101 32.500 32.500 0.169 0.000 0.773 148 K HN 0.293 nan 8.250 nan 0.000 0.479 149 L N 0.998 122.324 121.223 0.173 0.000 2.093 149 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 149 L C 2.362 179.283 176.870 0.084 0.000 1.085 149 L CA 1.245 56.164 54.840 0.133 0.000 0.755 149 L CB -0.439 41.709 42.059 0.148 0.000 0.904 149 L HN 0.241 nan 8.230 nan 0.000 0.435 150 R N -0.052 120.496 120.500 0.079 0.000 2.237 150 R HA -0.090 4.249 4.340 -0.001 0.000 0.219 150 R C 1.081 177.409 176.300 0.046 0.000 1.080 150 R CA 0.953 57.087 56.100 0.057 0.000 0.995 150 R CB -0.308 30.023 30.300 0.052 0.000 0.875 150 R HN 0.324 nan 8.270 nan 0.000 0.462 151 E N 0.659 120.889 120.200 0.050 0.000 2.501 151 E HA 0.065 4.414 4.350 -0.001 0.000 0.201 151 E C -0.465 176.155 176.600 0.034 0.000 1.016 151 E CA -0.173 56.249 56.400 0.037 0.000 0.920 151 E CB 0.133 29.855 29.700 0.036 0.000 1.023 151 E HN 0.223 nan 8.360 nan 0.000 0.474 152 N N 3.121 121.846 118.700 0.041 0.000 2.406 152 N HA 0.063 4.803 4.740 -0.001 0.000 0.251 152 N C -1.672 173.839 175.510 0.002 0.000 1.069 152 N CA -1.557 51.513 53.050 0.032 0.000 0.947 152 N CB 1.449 39.967 38.487 0.050 0.000 1.111 152 N HN -0.139 nan 8.380 nan 0.000 0.497 153 P HA -0.012 nan 4.420 nan 0.000 0.236 153 P C 0.001 177.251 177.300 -0.084 0.000 1.177 153 P CA 0.364 63.440 63.100 -0.039 0.000 0.773 153 P CB 0.446 32.121 31.700 -0.042 0.000 0.878 154 V N 2.180 122.003 119.914 -0.151 0.000 2.364 154 V HA 0.070 4.189 4.120 -0.001 0.000 0.272 154 V C 2.004 177.965 176.094 -0.221 0.000 1.036 154 V CA -0.390 61.721 62.300 -0.316 0.000 0.880 154 V CB 0.492 31.831 31.823 -0.807 0.000 0.991 154 V HN 0.196 nan 8.190 nan 0.000 0.460 155 H N 4.939 123.879 119.070 -0.216 0.000 2.357 155 H HA -0.118 4.438 4.556 -0.001 0.000 0.301 155 H C 1.858 177.130 175.328 -0.093 0.000 1.082 155 H CA 2.432 58.410 56.048 -0.117 0.000 1.342 155 H CB 0.558 30.271 29.762 -0.081 0.000 1.389 155 H HN 0.601 nan 8.280 nan 0.000 0.511 156 V N -0.556 119.240 119.914 -0.196 0.000 2.427 156 V HA -0.207 3.913 4.120 -0.001 0.000 0.248 156 V C 2.240 178.281 176.094 -0.089 0.000 1.051 156 V CA 1.299 63.515 62.300 -0.139 0.000 1.048 156 V CB -1.393 30.440 31.823 0.017 0.000 0.666 156 V HN 0.223 nan 8.190 nan 0.000 0.456 157 Y N 1.493 121.559 120.300 -0.391 0.000 2.181 157 Y HA -0.018 4.532 4.550 -0.002 0.000 0.288 157 Y C 2.638 178.465 175.900 -0.121 0.000 1.146 157 Y CA 1.272 59.134 58.100 -0.397 0.000 1.164 157 Y CB -0.971 37.218 38.460 -0.452 0.000 0.982 157 Y HN 0.300 nan 8.280 nan 0.000 0.515 158 K N 0.227 120.622 120.400 -0.007 0.000 2.097 158 K HA -0.170 4.149 4.320 -0.001 0.000 0.205 158 K C 2.202 178.771 176.600 -0.052 0.000 1.050 158 K CA 1.221 57.488 56.287 -0.034 0.000 0.938 158 K CB -0.096 32.369 32.500 -0.059 0.000 0.718 158 K HN 0.176 nan 8.250 nan 0.000 0.442 159 K N 0.150 120.464 120.400 -0.143 0.000 2.097 159 K HA -0.190 4.129 4.320 -0.001 0.000 0.205 159 K C 1.936 178.555 176.600 0.031 0.000 1.050 159 K CA 1.216 57.435 56.287 -0.115 0.000 0.938 159 K CB -0.156 32.215 32.500 -0.214 0.000 0.718 159 K HN 0.227 nan 8.250 nan 0.000 0.442 160 W N 1.218 122.504 121.300 -0.023 0.000 2.335 160 W HA -0.216 4.445 4.660 0.002 0.000 0.311 160 W C 1.808 178.380 176.519 0.087 0.000 1.213 160 W CA 2.371 59.771 57.345 0.092 0.000 1.274 160 W CB -0.391 29.235 29.460 0.277 0.000 1.148 160 W HN 0.130 nan 8.180 nan 0.000 0.498 161 A N 0.234 123.103 122.820 0.082 0.000 2.015 161 A HA -0.160 4.159 4.320 -0.001 0.000 0.219 161 A C 2.106 179.581 177.584 -0.182 0.000 1.163 161 A CA 2.186 54.123 52.037 -0.166 0.000 0.646 161 A CB -1.471 17.471 19.000 -0.096 0.000 0.806 161 A HN 0.443 nan 8.150 nan 0.000 0.448 162 S N -0.084 115.524 115.700 -0.153 0.000 2.400 162 S HA -0.147 4.323 4.470 -0.001 0.000 0.232 162 S C 1.728 176.197 174.600 -0.218 0.000 1.025 162 S CA 1.510 59.639 58.200 -0.119 0.000 0.993 162 S CB -0.952 62.203 63.200 -0.076 0.000 0.808 162 S HN 0.267 nan 8.310 nan 0.000 0.478 163 V N 0.917 120.552 119.914 -0.466 0.000 2.343 163 V HA -0.176 3.944 4.120 -0.001 0.000 0.247 163 V C 2.228 177.958 176.094 -0.606 0.000 1.051 163 V CA 1.975 63.926 62.300 -0.581 0.000 1.036 163 V CB -1.198 30.102 31.823 -0.872 0.000 0.654 163 V HN 0.637 nan 8.190 nan 0.000 0.451 164 Y N -1.219 118.864 120.300 -0.360 0.000 2.509 164 Y HA 0.014 4.563 4.550 -0.001 0.000 0.293 164 Y C 2.038 177.947 175.900 0.014 0.000 1.133 164 Y CA 0.176 58.055 58.100 -0.368 0.000 1.283 164 Y CB -0.042 38.212 38.460 -0.344 0.000 1.001 164 Y HN 0.145 nan 8.280 nan 0.000 0.555 165 L N -0.363 120.925 121.223 0.109 0.000 2.529 165 L HA 0.087 4.426 4.340 -0.001 0.000 0.223 165 L C 1.044 177.994 176.870 0.133 0.000 1.113 165 L CA 0.423 55.355 54.840 0.153 0.000 0.861 165 L CB -1.013 41.123 42.059 0.128 0.000 1.012 165 L HN 0.126 nan 8.230 nan 0.000 0.461 166 S N 0.888 116.650 115.700 0.103 0.000 2.549 166 S HA 0.183 4.652 4.470 -0.001 0.000 0.279 166 S C -1.193 173.494 174.600 0.146 0.000 1.321 166 S CA -0.920 57.340 58.200 0.100 0.000 1.054 166 S CB 1.125 64.363 63.200 0.062 0.000 0.899 166 S HN 0.036 nan 8.310 nan 0.000 0.497 167 P HA -0.140 nan 4.420 nan 0.000 0.218 167 P C 0.833 178.189 177.300 0.093 0.000 1.148 167 P CA 1.321 64.478 63.100 0.095 0.000 0.822 167 P CB 0.035 31.775 31.700 0.066 0.000 0.784 168 E N -1.165 119.092 120.200 0.095 0.000 2.110 168 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 168 E C 2.105 178.769 176.600 0.106 0.000 0.988 168 E CA 1.004 57.453 56.400 0.082 0.000 0.804 168 E CB -0.933 28.815 29.700 0.079 0.000 0.745 168 E HN 0.334 nan 8.360 nan 0.000 0.458 169 Y N 1.184 121.518 120.300 0.056 0.000 2.243 169 Y HA -0.039 4.511 4.550 0.001 0.000 0.293 169 Y C 1.742 177.706 175.900 0.107 0.000 1.124 169 Y CA 1.262 59.425 58.100 0.104 0.000 1.159 169 Y CB 0.219 38.767 38.460 0.146 0.000 1.008 169 Y HN -0.159 nan 8.280 nan 0.000 0.527 170 R N -0.535 120.083 120.500 0.196 0.000 2.241 170 R HA -0.078 4.261 4.340 -0.001 0.000 0.224 170 R C 2.323 178.603 176.300 -0.034 0.000 1.101 170 R CA 0.961 57.123 56.100 0.103 0.000 0.995 170 R CB -0.596 29.790 30.300 0.143 0.000 0.870 170 R HN 0.456 nan 8.270 nan 0.000 0.463 171 G N 0.755 109.527 108.800 -0.046 0.000 2.453 171 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.215 171 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.215 171 G C 1.239 176.042 174.900 -0.160 0.000 1.147 171 G CA -0.024 45.030 45.100 -0.076 0.000 0.802 171 G HN 0.020 nan 8.290 nan 0.000 0.535 172 L N 0.809 121.881 121.223 -0.252 0.000 2.046 172 L HA -0.009 4.330 4.340 -0.001 0.000 0.208 172 L C 3.066 179.634 176.870 -0.502 0.000 1.077 172 L CA 0.900 55.485 54.840 -0.425 0.000 0.747 172 L CB -0.802 40.894 42.059 -0.605 0.000 0.896 172 L HN 0.083 nan 8.230 nan 0.000 0.432 173 V N -0.850 118.796 119.914 -0.446 0.000 2.237 173 V HA -0.278 3.842 4.120 -0.001 0.000 0.245 173 V C 2.532 178.457 176.094 -0.282 0.000 1.046 173 V CA 1.616 63.720 62.300 -0.326 0.000 1.007 173 V CB -0.517 31.193 31.823 -0.187 0.000 0.638 173 V HN 0.327 nan 8.190 nan 0.000 0.445 174 E N -0.063 120.006 120.200 -0.219 0.000 2.070 174 E HA -0.255 4.094 4.350 -0.001 0.000 0.197 174 E C 2.341 178.852 176.600 -0.148 0.000 1.004 174 E CA 1.700 57.995 56.400 -0.175 0.000 0.805 174 E CB -0.376 29.259 29.700 -0.108 0.000 0.744 174 E HN 0.437 nan 8.360 nan 0.000 0.451 175 R N -0.305 120.109 120.500 -0.144 0.000 2.096 175 R HA -0.122 4.217 4.340 -0.001 0.000 0.235 175 R C 2.169 178.412 176.300 -0.094 0.000 1.127 175 R CA 1.050 57.086 56.100 -0.107 0.000 0.968 175 R CB -0.286 29.947 30.300 -0.112 0.000 0.861 175 R HN 0.194 nan 8.270 nan 0.000 0.440 176 L N 0.997 122.133 121.223 -0.145 0.000 2.109 176 L HA -0.065 4.275 4.340 -0.001 0.000 0.207 176 L C 1.998 178.849 176.870 -0.031 0.000 1.086 176 L CA 1.661 56.451 54.840 -0.083 0.000 0.760 176 L CB -0.295 41.690 42.059 -0.123 0.000 0.910 176 L HN 0.076 nan 8.230 nan 0.000 0.437 177 R N -0.649 119.788 120.500 -0.105 0.000 2.115 177 R HA -0.057 4.282 4.340 -0.001 0.000 0.230 177 R C 2.195 178.464 176.300 -0.053 0.000 1.111 177 R CA 1.120 57.155 56.100 -0.109 0.000 0.976 177 R CB -0.562 29.573 30.300 -0.275 0.000 0.870 177 R HN 0.487 nan 8.270 nan 0.000 0.445 178 A N 0.743 123.533 122.820 -0.051 0.000 1.930 178 A HA -0.077 4.242 4.320 -0.001 0.000 0.217 178 A C 2.338 179.935 177.584 0.021 0.000 1.175 178 A CA 1.038 53.061 52.037 -0.024 0.000 0.627 178 A CB -0.406 18.577 19.000 -0.029 0.000 0.815 178 A HN 0.092 nan 8.150 nan 0.000 0.443 179 V N 0.088 120.038 119.914 0.059 0.000 2.287 179 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 179 V C 2.559 178.755 176.094 0.171 0.000 1.053 179 V CA 2.118 64.513 62.300 0.158 0.000 1.027 179 V CB -0.666 31.282 31.823 0.208 0.000 0.646 179 V HN 0.578 nan 8.190 nan 0.000 0.447 180 L N -0.522 120.773 121.223 0.119 0.000 2.109 180 L HA -0.107 4.232 4.340 -0.001 0.000 0.207 180 L C 2.258 179.119 176.870 -0.015 0.000 1.086 180 L CA 1.219 56.104 54.840 0.074 0.000 0.760 180 L CB -0.641 41.488 42.059 0.117 0.000 0.910 180 L HN 0.309 nan 8.230 nan 0.000 0.437 181 D N -0.542 119.853 120.400 -0.009 0.000 2.219 181 D HA -0.112 4.527 4.640 -0.001 0.000 0.205 181 D C 1.824 178.093 176.300 -0.052 0.000 0.970 181 D CA 1.043 55.026 54.000 -0.029 0.000 0.851 181 D CB 0.113 40.897 40.800 -0.026 0.000 0.943 181 D HN 0.130 nan 8.370 nan 0.000 0.488 182 S N -0.539 115.130 115.700 -0.051 0.000 2.568 182 S HA 0.015 4.484 4.470 -0.001 0.000 0.232 182 S C 1.800 176.316 174.600 -0.139 0.000 0.975 182 S CA -0.016 58.148 58.200 -0.061 0.000 0.949 182 S CB 0.408 63.600 63.200 -0.014 0.000 0.829 182 S HN 0.256 nan 8.310 nan 0.000 0.479 183 S N 1.406 116.929 115.700 -0.295 0.000 2.402 183 S HA 0.105 4.574 4.470 -0.001 0.000 0.229 183 S C 1.770 176.047 174.600 -0.537 0.000 1.021 183 S CA 1.023 58.736 58.200 -0.813 0.000 0.974 183 S CB -0.545 61.953 63.200 -1.170 0.000 0.800 183 S HN 0.836 nan 8.310 nan 0.000 0.484 184 G N 0.090 108.728 108.800 -0.270 0.000 2.159 184 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.227 184 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.227 184 G C -0.335 174.496 174.900 -0.117 0.000 0.986 184 G CA 0.144 45.157 45.100 -0.146 0.000 0.651 184 G HN 0.445 nan 8.290 nan 0.000 0.523 185 L N 1.322 122.457 121.223 -0.147 0.000 2.333 185 L HA 0.813 5.152 4.340 -0.001 0.000 0.269 185 L C 1.116 177.969 176.870 -0.029 0.000 1.010 185 L CA -0.845 53.956 54.840 -0.065 0.000 0.818 185 L CB 1.599 43.623 42.059 -0.058 0.000 1.306 185 L HN 0.505 nan 8.230 nan 0.000 0.430 186 S N 0.278 115.985 115.700 0.012 0.000 2.603 186 S HA 0.473 4.943 4.470 -0.001 0.000 0.268 186 S C 1.204 175.833 174.600 0.049 0.000 1.317 186 S CA -0.018 58.195 58.200 0.021 0.000 1.012 186 S CB 1.061 64.280 63.200 0.031 0.000 0.926 186 S HN 0.746 nan 8.310 nan 0.000 0.539 187 A N 0.876 123.715 122.820 0.031 0.000 1.940 187 A HA -0.131 4.189 4.320 -0.001 0.000 0.219 187 A C 2.080 179.734 177.584 0.117 0.000 1.176 187 A CA 2.027 54.091 52.037 0.046 0.000 0.631 187 A CB -1.210 17.777 19.000 -0.022 0.000 0.814 187 A HN 0.986 nan 8.150 nan 0.000 0.446 188 E N 0.258 120.512 120.200 0.090 0.000 2.077 188 E HA -0.184 4.165 4.350 -0.001 0.000 0.193 188 E C 1.845 178.576 176.600 0.218 0.000 0.989 188 E CA 1.818 58.301 56.400 0.137 0.000 0.800 188 E CB -0.285 29.460 29.700 0.075 0.000 0.746 188 E HN 0.718 nan 8.360 nan 0.000 0.452 189 E N -0.811 119.499 120.200 0.183 0.000 2.150 189 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 189 E C 1.483 178.279 176.600 0.327 0.000 0.985 189 E CA 0.697 57.227 56.400 0.218 0.000 0.814 189 E CB 0.056 29.853 29.700 0.162 0.000 0.752 189 E HN 0.200 nan 8.360 nan 0.000 0.466 190 L N 0.030 121.445 121.223 0.320 0.000 2.375 190 L HA -0.040 4.299 4.340 -0.001 0.000 0.215 190 L C 1.708 178.882 176.870 0.506 0.000 1.108 190 L CA 0.947 56.036 54.840 0.415 0.000 0.830 190 L CB -1.151 41.082 42.059 0.290 0.000 0.959 190 L HN 0.385 nan 8.230 nan 0.000 0.457 191 W N 2.869 124.292 121.300 0.204 0.000 2.318 191 W HA -0.232 4.426 4.660 -0.002 0.000 0.313 191 W C -0.719 175.913 176.519 0.189 0.000 1.221 191 W CA 1.307 58.754 57.345 0.169 0.000 1.266 191 W CB -1.033 28.474 29.460 0.078 0.000 1.150 191 W HN 0.159 nan 8.180 nan 0.000 0.496 192 P HA -0.194 nan 4.420 nan 0.000 0.218 192 P C 0.871 177.939 177.300 -0.386 0.000 1.148 192 P CA 2.057 64.871 63.100 -0.478 0.000 0.822 192 P CB -0.517 30.913 31.700 -0.449 0.000 0.784 193 Y N -2.662 117.693 120.300 0.093 0.000 2.243 193 Y HA -0.048 4.502 4.550 0.000 0.000 0.293 193 Y C 2.344 178.384 175.900 0.232 0.000 1.124 193 Y CA 0.737 58.976 58.100 0.233 0.000 1.159 193 Y CB -1.145 37.458 38.460 0.239 0.000 1.008 193 Y HN -0.128 nan 8.280 nan 0.000 0.527 194 F N 1.176 121.260 119.950 0.222 0.000 2.146 194 F HA -0.152 4.373 4.527 -0.003 0.000 0.298 194 F C 2.425 178.236 175.800 0.019 0.000 1.096 194 F CA 1.583 59.717 58.000 0.223 0.000 1.275 194 F CB -0.183 39.012 39.000 0.325 0.000 1.008 194 F HN -0.140 nan 8.300 nan 0.000 0.480 195 K N 0.256 120.521 120.400 -0.225 0.000 1.985 195 K HA -0.200 4.120 4.320 -0.001 0.000 0.210 195 K C 2.046 178.435 176.600 -0.352 0.000 1.047 195 K CA 1.820 57.767 56.287 -0.566 0.000 0.932 195 K CB -0.237 31.450 32.500 -1.357 0.000 0.716 195 K HN 0.198 nan 8.250 nan 0.000 0.439 196 E N 0.425 120.405 120.200 -0.366 0.000 2.038 196 E HA -0.217 4.133 4.350 -0.001 0.000 0.195 196 E C 2.033 178.410 176.600 -0.371 0.000 1.000 196 E CA 1.387 57.499 56.400 -0.481 0.000 0.803 196 E CB -0.417 28.884 29.700 -0.665 0.000 0.750 196 E HN 0.460 nan 8.360 nan 0.000 0.448 197 A N 1.360 124.123 122.820 -0.094 0.000 1.908 197 A HA -0.179 4.141 4.320 -0.001 0.000 0.218 197 A C 2.518 180.026 177.584 -0.128 0.000 1.181 197 A CA 1.989 54.070 52.037 0.074 0.000 0.627 197 A CB -0.551 18.627 19.000 0.296 0.000 0.818 197 A HN 0.207 nan 8.150 nan 0.000 0.445 198 S N -0.009 115.611 115.700 -0.133 0.000 2.368 198 S HA -0.100 4.369 4.470 -0.001 0.000 0.225 198 S C 1.795 176.297 174.600 -0.164 0.000 1.030 198 S CA 1.481 59.626 58.200 -0.092 0.000 0.999 198 S CB -0.471 62.843 63.200 0.189 0.000 0.844 198 S HN 0.510 nan 8.310 nan 0.000 0.459 199 L N -0.333 120.749 121.223 -0.236 0.000 2.083 199 L HA -0.112 4.227 4.340 -0.001 0.000 0.209 199 L C 2.205 178.847 176.870 -0.380 0.000 1.083 199 L CA 1.352 56.015 54.840 -0.296 0.000 0.752 199 L CB -0.589 41.244 42.059 -0.377 0.000 0.899 199 L HN 0.327 nan 8.230 nan 0.000 0.433 200 Y N -0.207 119.798 120.300 -0.491 0.000 2.242 200 Y HA -0.199 4.350 4.550 -0.001 0.000 0.291 200 Y C 2.755 178.268 175.900 -0.644 0.000 1.137 200 Y CA 0.612 58.286 58.100 -0.710 0.000 1.181 200 Y CB 0.029 37.645 38.460 -1.407 0.000 0.989 200 Y HN 0.126 nan 8.280 nan 0.000 0.527 201 E N 0.129 120.076 120.200 -0.421 0.000 2.085 201 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 201 E C 2.166 178.695 176.600 -0.118 0.000 0.994 201 E CA 0.951 57.194 56.400 -0.261 0.000 0.801 201 E CB -0.528 29.049 29.700 -0.205 0.000 0.743 201 E HN 0.366 nan 8.360 nan 0.000 0.453 202 L N 1.732 122.903 121.223 -0.088 0.000 2.017 202 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 202 L C 1.932 178.771 176.870 -0.052 0.000 1.073 202 L CA 1.875 56.703 54.840 -0.019 0.000 0.745 202 L CB -0.415 41.627 42.059 -0.028 0.000 0.894 202 L HN 0.033 nan 8.230 nan 0.000 0.432 203 E N -1.470 118.682 120.200 -0.081 0.000 2.204 203 E HA -0.242 4.108 4.350 -0.001 0.000 0.194 203 E C 2.004 178.543 176.600 -0.103 0.000 0.989 203 E CA 1.216 57.570 56.400 -0.077 0.000 0.824 203 E CB -0.246 29.414 29.700 -0.066 0.000 0.756 203 E HN 0.547 nan 8.360 nan 0.000 0.477 204 F N -0.284 119.519 119.950 -0.244 0.000 2.113 204 F HA -0.157 4.370 4.527 0.000 0.000 0.297 204 F C 1.640 177.223 175.800 -0.363 0.000 1.103 204 F CA 1.387 59.201 58.000 -0.309 0.000 1.248 204 F CB -0.147 38.620 39.000 -0.389 0.000 0.999 204 F HN 0.030 nan 8.300 nan 0.000 0.475 205 W N 0.291 121.489 121.300 -0.170 0.000 2.355 205 W HA -0.241 4.418 4.660 -0.002 0.000 0.309 205 W C 2.651 178.871 176.519 -0.498 0.000 1.206 205 W CA 1.031 58.069 57.345 -0.512 0.000 1.284 205 W CB -0.763 28.247 29.460 -0.751 0.000 1.145 205 W HN 0.063 nan 8.180 nan 0.000 0.502 206 Q N 1.042 120.726 119.800 -0.194 0.000 2.061 206 Q HA -0.200 4.140 4.340 -0.001 0.000 0.204 206 Q C 2.171 178.203 176.000 0.054 0.000 0.984 206 Q CA 2.646 58.519 55.803 0.115 0.000 0.846 206 Q CB -0.921 27.894 28.738 0.128 0.000 0.902 206 Q HN 0.182 nan 8.270 nan 0.000 0.421 207 A N 0.055 122.704 122.820 -0.285 0.000 1.933 207 A HA -0.038 4.281 4.320 -0.001 0.000 0.218 207 A C 2.240 179.776 177.584 -0.080 0.000 1.175 207 A CA 1.917 53.627 52.037 -0.545 0.000 0.628 207 A CB -1.036 17.561 19.000 -0.672 0.000 0.814 207 A HN 0.531 nan 8.150 nan 0.000 0.444 208 A N -2.182 120.583 122.820 -0.093 0.000 2.014 208 A HA 0.034 4.353 4.320 -0.001 0.000 0.218 208 A C 2.052 179.886 177.584 0.416 0.000 1.163 208 A CA 1.362 53.478 52.037 0.133 0.000 0.652 208 A CB -0.587 18.235 19.000 -0.297 0.000 0.808 208 A HN 0.632 nan 8.150 nan 0.000 0.449 209 Y N 0.246 120.758 120.300 0.353 0.000 2.220 209 Y HA 0.001 4.550 4.550 -0.001 0.000 0.291 209 Y C 1.718 177.766 175.900 0.247 0.000 1.129 209 Y CA 1.902 60.311 58.100 0.515 0.000 1.161 209 Y CB 0.053 38.846 38.460 0.555 0.000 0.997 209 Y HN 0.346 nan 8.280 nan 0.000 0.522 210 E N -0.481 119.866 120.200 0.245 0.000 2.419 210 E HA 0.199 4.549 4.350 -0.001 0.000 0.190 210 E C 1.094 177.669 176.600 -0.042 0.000 1.040 210 E CA 0.428 56.880 56.400 0.086 0.000 0.900 210 E CB -0.195 29.598 29.700 0.155 0.000 1.054 210 E HN 0.520 nan 8.360 nan 0.000 0.462 211 G N 1.670 110.347 108.800 -0.205 0.000 2.337 211 G HA2 -0.380 3.580 3.960 -0.001 0.000 0.290 211 G HA3 -0.380 3.580 3.960 -0.001 0.000 0.290 211 G C 0.185 174.831 174.900 -0.424 0.000 1.003 211 G CA 0.747 45.413 45.100 -0.724 0.000 0.825 211 G HN 0.560 nan 8.290 nan 0.000 0.509 212 H N 0.000 118.940 119.070 -0.217 0.000 2.539 212 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 212 H CA 0.000 56.012 56.048 -0.060 0.000 1.023 212 H CB 0.000 29.776 29.762 0.023 0.000 1.292 212 H HN 0.000 nan 8.280 nan 0.000 0.496