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 2wrt_1_F DATA FIRST_RESID 2 DATA SEQUENCE PAKLGYWKIR GLQQPVRLLL EYLGEEYEEH LYGRDDREKW LGDKFNMGLD DATA SEQUENCE LPNLPYYIDD KCKLTQSVAI MRYIADKHGM LGSTPEERAR ISMIEGAAMD DATA SEQUENCE LRMGFVRVCY NPKFEEVKGD YLKELPTTLK MWSNFLGDRH YLTGSSVSHV DATA SEQUENCE DFMVYEALDC IRYLAPQCLE DFPKLKEFKS RIEDLPKIKA YMESEKFIKW DATA SEQUENCE PLNSWIASFG GGDAAPA 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.301 177.300 0.001 0.000 1.155 2 P CA 0.000 63.115 63.100 0.025 0.000 0.800 2 P CB 0.000 31.717 31.700 0.029 0.000 0.726 3 A N 0.677 123.499 122.820 0.003 0.000 2.477 3 A HA 0.515 4.837 4.320 0.004 0.000 0.246 3 A C 0.226 177.741 177.584 -0.114 0.000 1.078 3 A CA 0.337 52.287 52.037 -0.144 0.000 0.770 3 A CB -0.023 18.929 19.000 -0.080 0.000 1.011 3 A HN 0.472 nan 8.150 nan 0.000 0.494 4 K N 2.248 122.515 120.400 -0.222 0.000 2.443 4 K HA 0.644 4.967 4.320 0.004 0.000 0.252 4 K C -1.832 174.734 176.600 -0.057 0.000 0.933 4 K CA -0.437 55.818 56.287 -0.055 0.000 0.792 4 K CB 1.254 33.764 32.500 0.017 0.000 1.185 4 K HN 0.588 nan 8.250 nan 0.000 0.425 5 L N 0.691 121.904 121.223 -0.017 0.000 2.309 5 L HA 0.756 5.099 4.340 0.004 0.000 0.261 5 L C 0.254 176.883 176.870 -0.401 0.000 1.021 5 L CA -0.753 53.982 54.840 -0.176 0.000 0.823 5 L CB 2.239 44.246 42.059 -0.087 0.000 1.366 5 L HN 0.733 nan 8.230 nan 0.000 0.423 6 G N -0.333 107.853 108.800 -1.023 0.000 2.701 6 G HA2 0.613 4.576 3.960 0.004 0.000 0.300 6 G HA3 0.613 4.576 3.960 0.004 0.000 0.300 6 G C -2.398 172.283 174.900 -0.365 0.000 1.410 6 G CA -0.217 44.445 45.100 -0.729 0.000 1.014 6 G HN 0.350 nan 8.290 nan 0.000 0.509 7 Y N 0.181 120.344 120.300 -0.230 0.000 2.725 7 Y HA 0.594 5.147 4.550 0.005 0.000 0.333 7 Y C -1.062 174.795 175.900 -0.071 0.000 1.242 7 Y CA -1.876 56.074 58.100 -0.249 0.000 1.059 7 Y CB 1.030 39.395 38.460 -0.159 0.000 1.306 7 Y HN 0.675 nan 8.280 nan 0.000 0.454 8 W N 2.718 123.663 121.300 -0.592 0.000 2.112 8 W HA 0.299 4.961 4.660 0.003 0.000 0.349 8 W C 0.576 177.041 176.519 -0.090 0.000 1.289 8 W CA -0.247 56.924 57.345 -0.289 0.000 1.256 8 W CB 0.447 29.570 29.460 -0.562 0.000 1.148 8 W HN 0.329 nan 8.180 nan 0.000 0.590 9 K N 3.564 124.199 120.400 0.392 0.000 3.000 9 K HA 0.131 4.453 4.320 0.004 0.000 0.265 9 K C -0.475 176.163 176.600 0.063 0.000 1.260 9 K CA 0.011 56.454 56.287 0.260 0.000 1.209 9 K CB -1.116 31.594 32.500 0.350 0.000 1.484 9 K HN 0.445 nan 8.250 nan 0.000 0.283 10 I N -3.853 116.670 120.570 -0.079 0.000 3.239 10 I HA 0.382 4.555 4.170 0.004 0.000 0.314 10 I C 0.762 176.835 176.117 -0.074 0.000 1.126 10 I CA -1.344 59.789 61.300 -0.279 0.000 0.973 10 I CB 1.647 39.290 38.000 -0.596 0.000 1.252 10 I HN -0.091 nan 8.210 nan 0.000 0.463 11 R N 1.698 122.092 120.500 -0.175 0.000 2.065 11 R HA 0.187 4.529 4.340 0.004 0.000 0.224 11 R C 1.379 177.694 176.300 0.025 0.000 1.161 11 R CA 1.342 57.382 56.100 -0.100 0.000 0.923 11 R CB -0.958 29.233 30.300 -0.182 0.000 0.822 11 R HN 1.049 nan 8.270 nan 0.000 0.437 12 G N 1.053 109.854 108.800 0.003 0.000 2.627 12 G HA2 -0.346 3.616 3.960 0.004 0.000 0.312 12 G HA3 -0.346 3.616 3.960 0.004 0.000 0.312 12 G C 0.718 175.630 174.900 0.019 0.000 1.299 12 G CA 0.620 45.781 45.100 0.101 0.000 0.989 12 G HN 0.325 nan 8.290 nan 0.000 0.547 13 L N 0.264 121.469 121.223 -0.030 0.000 2.478 13 L HA 0.146 4.488 4.340 0.004 0.000 0.223 13 L C 2.707 179.368 176.870 -0.347 0.000 1.140 13 L CA 1.550 56.292 54.840 -0.163 0.000 0.842 13 L CB -0.163 41.824 42.059 -0.119 0.000 0.953 13 L HN 0.594 nan 8.230 nan 0.000 0.452 14 Q N -0.507 118.933 119.800 -0.599 0.000 2.302 14 Q HA -0.106 4.237 4.340 0.004 0.000 0.202 14 Q C 2.218 178.080 176.000 -0.230 0.000 0.936 14 Q CA 0.748 56.219 55.803 -0.554 0.000 0.886 14 Q CB 0.148 28.380 28.738 -0.842 0.000 0.986 14 Q HN 0.248 nan 8.270 nan 0.000 0.487 15 Q N 0.382 120.108 119.800 -0.122 0.000 2.062 15 Q HA -0.155 4.188 4.340 0.004 0.000 0.209 15 Q C -0.713 175.279 176.000 -0.012 0.000 0.996 15 Q CA 2.350 58.143 55.803 -0.016 0.000 0.859 15 Q CB -1.583 27.180 28.738 0.040 0.000 0.920 15 Q HN 0.392 nan 8.270 nan 0.000 0.415 16 P HA -0.137 nan 4.420 nan 0.000 0.216 16 P C 1.738 178.996 177.300 -0.069 0.000 1.150 16 P CA 1.469 64.592 63.100 0.040 0.000 0.837 16 P CB -0.280 31.480 31.700 0.099 0.000 0.786 17 V N -0.582 119.263 119.914 -0.114 0.000 2.358 17 V HA -0.221 3.902 4.120 0.004 0.000 0.246 17 V C 2.309 178.232 176.094 -0.285 0.000 1.047 17 V CA 1.762 63.958 62.300 -0.175 0.000 1.035 17 V CB -0.960 30.762 31.823 -0.169 0.000 0.658 17 V HN -0.133 nan 8.190 nan 0.000 0.452 18 R N -0.542 119.800 120.500 -0.264 0.000 2.097 18 R HA -0.131 4.211 4.340 0.004 0.000 0.236 18 R C 2.206 178.241 176.300 -0.441 0.000 1.135 18 R CA 2.419 58.328 56.100 -0.318 0.000 0.934 18 R CB -0.902 29.359 30.300 -0.065 0.000 0.846 18 R HN 0.477 nan 8.270 nan 0.000 0.431 19 L N 0.245 121.240 121.223 -0.379 0.000 2.013 19 L HA -0.190 4.152 4.340 0.004 0.000 0.212 19 L C 2.206 178.527 176.870 -0.915 0.000 1.073 19 L CA 1.496 55.956 54.840 -0.634 0.000 0.753 19 L CB -1.175 40.479 42.059 -0.675 0.000 0.890 19 L HN 0.248 nan 8.230 nan 0.000 0.432 20 L N -0.965 119.808 121.223 -0.750 0.000 2.012 20 L HA -0.207 4.136 4.340 0.004 0.000 0.210 20 L C 2.431 179.143 176.870 -0.263 0.000 1.073 20 L CA 1.645 56.231 54.840 -0.424 0.000 0.748 20 L CB -0.510 41.491 42.059 -0.096 0.000 0.891 20 L HN 0.165 nan 8.230 nan 0.000 0.431 21 L N -0.714 120.311 121.223 -0.330 0.000 2.012 21 L HA -0.202 4.141 4.340 0.004 0.000 0.210 21 L C 2.683 179.444 176.870 -0.181 0.000 1.073 21 L CA 1.292 55.959 54.840 -0.289 0.000 0.748 21 L CB -0.812 40.889 42.059 -0.597 0.000 0.891 21 L HN 0.297 nan 8.230 nan 0.000 0.431 22 E N -0.510 119.532 120.200 -0.264 0.000 2.058 22 E HA -0.277 4.075 4.350 0.004 0.000 0.194 22 E C 2.033 178.560 176.600 -0.123 0.000 0.997 22 E CA 1.535 57.809 56.400 -0.211 0.000 0.801 22 E CB -0.501 28.915 29.700 -0.474 0.000 0.746 22 E HN 0.500 nan 8.360 nan 0.000 0.450 23 Y N 1.193 121.332 120.300 -0.268 0.000 2.165 23 Y HA -0.156 4.397 4.550 0.004 0.000 0.286 23 Y C 2.089 177.928 175.900 -0.102 0.000 1.155 23 Y CA 1.400 59.417 58.100 -0.139 0.000 1.164 23 Y CB -0.234 38.196 38.460 -0.049 0.000 0.978 23 Y HN -0.060 nan 8.280 nan 0.000 0.513 24 L N -0.423 120.694 121.223 -0.176 0.000 2.599 24 L HA 0.165 4.507 4.340 0.004 0.000 0.230 24 L C 1.682 178.445 176.870 -0.177 0.000 1.141 24 L CA 0.625 55.294 54.840 -0.286 0.000 0.877 24 L CB -0.673 41.161 42.059 -0.375 0.000 1.009 24 L HN 0.489 nan 8.230 nan 0.000 0.447 25 G N 0.840 109.567 108.800 -0.122 0.000 2.179 25 G HA2 -0.328 3.635 3.960 0.004 0.000 0.257 25 G HA3 -0.328 3.635 3.960 0.004 0.000 0.257 25 G C 0.135 175.044 174.900 0.016 0.000 1.010 25 G CA 0.297 45.367 45.100 -0.050 0.000 0.736 25 G HN 0.401 nan 8.290 nan 0.000 0.513 26 E N 0.010 120.235 120.200 0.041 0.000 2.383 26 E HA 0.488 4.840 4.350 0.004 0.000 0.264 26 E C 0.463 177.179 176.600 0.193 0.000 1.050 26 E CA -0.374 56.092 56.400 0.110 0.000 0.896 26 E CB 0.493 30.254 29.700 0.101 0.000 0.982 26 E HN 0.376 nan 8.360 nan 0.000 0.424 27 E N 3.055 123.352 120.200 0.161 0.000 2.229 27 E HA 0.267 4.619 4.350 0.004 0.000 0.283 27 E C -1.667 175.062 176.600 0.216 0.000 1.030 27 E CA -0.338 56.139 56.400 0.128 0.000 0.836 27 E CB 0.270 30.005 29.700 0.058 0.000 1.068 27 E HN 0.454 nan 8.360 nan 0.000 0.401 28 Y N 0.688 120.983 120.300 -0.007 0.000 2.558 28 Y HA 0.487 5.040 4.550 0.005 0.000 0.333 28 Y C -1.455 174.436 175.900 -0.014 0.000 1.125 28 Y CA -1.198 56.893 58.100 -0.015 0.000 1.039 28 Y CB 0.980 39.434 38.460 -0.010 0.000 1.331 28 Y HN 0.492 nan 8.280 nan 0.000 0.456 29 E N 1.728 121.947 120.200 0.030 0.000 2.212 29 E HA 0.519 4.872 4.350 0.004 0.000 0.268 29 E C -1.528 175.135 176.600 0.105 0.000 0.902 29 E CA -1.125 55.264 56.400 -0.019 0.000 0.779 29 E CB 3.063 32.752 29.700 -0.017 0.000 1.172 29 E HN 0.713 nan 8.360 nan 0.000 0.409 30 E N 1.879 122.132 120.200 0.088 0.000 2.199 30 E HA 0.156 4.508 4.350 0.004 0.000 0.265 30 E C -1.546 175.075 176.600 0.034 0.000 0.882 30 E CA -0.916 55.541 56.400 0.095 0.000 0.759 30 E CB 1.239 31.030 29.700 0.153 0.000 1.148 30 E HN 0.632 nan 8.360 nan 0.000 0.412 31 H N 4.448 123.475 119.070 -0.071 0.000 2.668 31 H HA 0.306 4.864 4.556 0.004 0.000 0.303 31 H C -0.923 174.266 175.328 -0.231 0.000 1.074 31 H CA -0.178 55.778 56.048 -0.153 0.000 1.406 31 H CB 0.410 30.081 29.762 -0.153 0.000 1.442 31 H HN 0.357 nan 8.280 nan 0.000 0.482 32 L N 6.631 127.570 121.223 -0.474 0.000 2.280 32 L HA 0.233 4.575 4.340 0.004 0.000 0.287 32 L C -0.800 175.901 176.870 -0.282 0.000 1.023 32 L CA -0.760 53.944 54.840 -0.227 0.000 0.819 32 L CB 0.661 42.673 42.059 -0.078 0.000 1.212 32 L HN 0.688 nan 8.230 nan 0.000 0.420 33 Y N 2.084 122.423 120.300 0.065 0.000 2.452 33 Y HA 0.370 4.922 4.550 0.004 0.000 0.348 33 Y C 1.178 177.287 175.900 0.347 0.000 0.985 33 Y CA -0.197 58.001 58.100 0.162 0.000 1.214 33 Y CB 1.004 39.450 38.460 -0.022 0.000 1.136 33 Y HN 0.653 nan 8.280 nan 0.000 0.523 34 G N 2.402 111.391 108.800 0.316 0.000 2.611 34 G HA2 0.032 3.994 3.960 0.004 0.000 0.273 34 G HA3 0.032 3.994 3.960 0.004 0.000 0.273 34 G C 0.915 175.745 174.900 -0.117 0.000 1.305 34 G CA -0.598 44.595 45.100 0.155 0.000 1.010 34 G HN 0.781 nan 8.290 nan 0.000 0.509 35 R N -1.085 118.947 120.500 -0.780 0.000 2.189 35 R HA -0.041 4.301 4.340 0.004 0.000 0.223 35 R C 0.732 176.750 176.300 -0.470 0.000 1.092 35 R CA 1.431 56.776 56.100 -1.257 0.000 0.989 35 R CB 0.036 29.385 30.300 -1.585 0.000 0.876 35 R HN 0.456 nan 8.270 nan 0.000 0.457 36 D N -0.008 120.252 120.400 -0.233 0.000 2.349 36 D HA -0.006 4.636 4.640 0.004 0.000 0.214 36 D C -0.137 176.197 176.300 0.057 0.000 1.063 36 D CA 0.340 54.292 54.000 -0.080 0.000 0.847 36 D CB 0.450 41.209 40.800 -0.069 0.000 0.933 36 D HN 0.161 nan 8.370 nan 0.000 0.513 37 D N 0.327 120.824 120.400 0.161 0.000 2.370 37 D HA 0.028 4.671 4.640 0.004 0.000 0.230 37 D C 1.786 178.338 176.300 0.421 0.000 1.143 37 D CA -0.074 54.116 54.000 0.317 0.000 0.834 37 D CB 0.333 41.397 40.800 0.440 0.000 0.944 37 D HN 0.154 nan 8.370 nan 0.000 0.504 38 R N 0.749 121.475 120.500 0.376 0.000 2.070 38 R HA -0.163 4.179 4.340 0.004 0.000 0.233 38 R C 1.616 178.103 176.300 0.313 0.000 1.137 38 R CA 1.271 57.643 56.100 0.453 0.000 0.945 38 R CB 0.194 30.687 30.300 0.323 0.000 0.845 38 R HN -0.084 nan 8.270 nan 0.000 0.430 39 E N 0.440 120.759 120.200 0.199 0.000 2.153 39 E HA -0.162 4.190 4.350 0.004 0.000 0.194 39 E C 1.744 178.406 176.600 0.104 0.000 0.988 39 E CA 1.271 57.744 56.400 0.122 0.000 0.811 39 E CB 0.092 29.845 29.700 0.089 0.000 0.746 39 E HN 0.199 nan 8.360 nan 0.000 0.466 40 K N -0.433 120.070 120.400 0.171 0.000 2.062 40 K HA -0.127 4.195 4.320 0.004 0.000 0.205 40 K C 2.057 178.773 176.600 0.194 0.000 1.051 40 K CA 1.145 57.549 56.287 0.194 0.000 0.941 40 K CB -0.409 32.262 32.500 0.285 0.000 0.719 40 K HN 0.351 nan 8.250 nan 0.000 0.440 41 W N 1.674 122.957 121.300 -0.027 0.000 2.335 41 W HA -0.239 4.423 4.660 0.003 0.000 0.311 41 W C 1.207 177.584 176.519 -0.237 0.000 1.213 41 W CA 0.960 58.043 57.345 -0.438 0.000 1.274 41 W CB -0.357 28.506 29.460 -0.995 0.000 1.148 41 W HN 0.017 nan 8.180 nan 0.000 0.498 42 L N 1.292 122.206 121.223 -0.516 0.000 2.265 42 L HA -0.124 4.218 4.340 0.004 0.000 0.215 42 L C 2.670 179.327 176.870 -0.355 0.000 1.117 42 L CA 1.454 55.974 54.840 -0.532 0.000 0.782 42 L CB -1.417 40.561 42.059 -0.134 0.000 0.914 42 L HN 0.164 nan 8.230 nan 0.000 0.441 43 G N -0.946 107.715 108.800 -0.231 0.000 2.494 43 G HA2 -0.163 3.799 3.960 0.004 0.000 0.216 43 G HA3 -0.163 3.799 3.960 0.004 0.000 0.216 43 G C 1.046 175.835 174.900 -0.185 0.000 1.140 43 G CA 0.273 45.294 45.100 -0.132 0.000 0.801 43 G HN 0.294 nan 8.290 nan 0.000 0.536 44 D N -0.173 120.044 120.400 -0.306 0.000 2.355 44 D HA 0.058 4.700 4.640 0.004 0.000 0.206 44 D C 2.107 178.087 176.300 -0.534 0.000 1.010 44 D CA 0.260 54.081 54.000 -0.298 0.000 0.875 44 D CB 0.125 40.855 40.800 -0.117 0.000 0.966 44 D HN 0.288 nan 8.370 nan 0.000 0.512 45 K N 0.300 120.097 120.400 -1.005 0.000 2.034 45 K HA -0.165 4.158 4.320 0.004 0.000 0.214 45 K C 1.065 177.145 176.600 -0.867 0.000 1.051 45 K CA 1.384 56.825 56.287 -1.409 0.000 0.931 45 K CB -0.163 31.267 32.500 -1.783 0.000 0.715 45 K HN 0.048 nan 8.250 nan 0.000 0.446 46 F N 0.113 119.854 119.950 -0.350 0.000 2.732 46 F HA 0.153 4.682 4.527 0.003 0.000 0.303 46 F C 0.219 175.918 175.800 -0.169 0.000 1.110 46 F CA 0.037 57.912 58.000 -0.208 0.000 1.355 46 F CB 0.210 39.111 39.000 -0.164 0.000 1.081 46 F HN 0.054 nan 8.300 nan 0.000 0.565 47 N N -0.237 118.413 118.700 -0.082 0.000 2.467 47 N HA 0.270 5.012 4.740 0.004 0.000 0.278 47 N C 0.668 176.115 175.510 -0.104 0.000 1.306 47 N CA 0.147 53.155 53.050 -0.070 0.000 0.905 47 N CB 0.210 38.655 38.487 -0.070 0.000 1.236 47 N HN 0.168 nan 8.380 nan 0.000 0.509 48 M N -1.424 118.100 119.600 -0.127 0.000 2.241 48 M HA 0.241 4.723 4.480 0.004 0.000 0.374 48 M C 0.679 176.909 176.300 -0.118 0.000 0.922 48 M CA 0.046 55.252 55.300 -0.157 0.000 1.031 48 M CB 1.196 33.628 32.600 -0.280 0.000 1.864 48 M HN 0.222 nan 8.290 nan 0.000 0.636 49 G N 2.176 110.931 108.800 -0.076 0.000 2.136 49 G HA2 -0.225 3.737 3.960 0.004 0.000 0.242 49 G HA3 -0.225 3.737 3.960 0.004 0.000 0.242 49 G C -0.099 174.779 174.900 -0.036 0.000 0.989 49 G CA -0.183 44.891 45.100 -0.043 0.000 0.682 49 G HN 0.393 nan 8.290 nan 0.000 0.522 50 L N 0.915 122.105 121.223 -0.054 0.000 2.360 50 L HA 0.256 4.598 4.340 0.004 0.000 0.276 50 L C 1.352 178.225 176.870 0.005 0.000 1.121 50 L CA -0.716 54.107 54.840 -0.029 0.000 0.845 50 L CB 0.587 42.616 42.059 -0.050 0.000 1.143 50 L HN 0.035 nan 8.230 nan 0.000 0.452 51 D N 3.287 123.696 120.400 0.016 0.000 2.097 51 D HA -0.083 4.559 4.640 0.004 0.000 0.195 51 D C 0.575 176.902 176.300 0.044 0.000 0.989 51 D CA 1.725 55.741 54.000 0.027 0.000 0.827 51 D CB 0.206 41.017 40.800 0.018 0.000 0.966 51 D HN 0.349 nan 8.370 nan 0.000 0.456 52 L N 1.468 122.717 121.223 0.044 0.000 2.457 52 L HA 0.310 4.652 4.340 0.004 0.000 0.252 52 L C -2.546 174.359 176.870 0.057 0.000 1.132 52 L CA -1.730 53.145 54.840 0.057 0.000 0.938 52 L CB 2.007 44.097 42.059 0.052 0.000 1.246 52 L HN -0.310 nan 8.230 nan 0.000 0.476 53 P HA 0.121 nan 4.420 nan 0.000 0.264 53 P C -0.538 176.821 177.300 0.099 0.000 1.193 53 P CA 0.325 63.418 63.100 -0.011 0.000 0.763 53 P CB 0.584 32.099 31.700 -0.309 0.000 0.810 54 N N 2.056 120.891 118.700 0.225 0.000 3.348 54 N HA 0.366 5.108 4.740 0.004 0.000 0.233 54 N C -2.201 173.362 175.510 0.090 0.000 1.440 54 N CA -0.403 52.762 53.050 0.193 0.000 0.887 54 N CB 0.653 39.210 38.487 0.118 0.000 1.410 54 N HN -0.007 nan 8.380 nan 0.000 0.502 55 L N 2.478 123.640 121.223 -0.101 0.000 2.341 55 L HA 0.662 5.004 4.340 0.004 0.000 0.278 55 L C -1.977 174.966 176.870 0.122 0.000 1.005 55 L CA -1.683 53.039 54.840 -0.196 0.000 0.818 55 L CB 1.337 42.955 42.059 -0.734 0.000 1.259 55 L HN 0.465 nan 8.230 nan 0.000 0.418 56 P HA 0.341 nan 4.420 nan 0.000 0.278 56 P C -1.574 175.755 177.300 0.049 0.000 1.266 56 P CA -0.231 62.874 63.100 0.009 0.000 0.807 56 P CB 0.995 32.572 31.700 -0.205 0.000 1.094 57 Y N -1.586 118.744 120.300 0.050 0.000 2.602 57 Y HA 0.724 5.275 4.550 0.003 0.000 0.342 57 Y C -1.557 174.435 175.900 0.153 0.000 1.029 57 Y CA -1.755 56.404 58.100 0.098 0.000 1.080 57 Y CB 1.332 39.859 38.460 0.113 0.000 1.284 57 Y HN 0.419 nan 8.280 nan 0.000 0.485 58 Y N 2.648 123.103 120.300 0.258 0.000 2.386 58 Y HA 0.750 5.304 4.550 0.006 0.000 0.334 58 Y C -1.941 174.084 175.900 0.210 0.000 1.002 58 Y CA -1.327 56.879 58.100 0.176 0.000 1.068 58 Y CB 1.336 39.848 38.460 0.088 0.000 1.203 58 Y HN 0.720 nan 8.280 nan 0.000 0.443 59 I N 7.114 127.620 120.570 -0.107 0.000 2.478 59 I HA 0.339 4.511 4.170 0.004 0.000 0.287 59 I C -1.400 174.584 176.117 -0.221 0.000 1.042 59 I CA -0.546 60.724 61.300 -0.050 0.000 1.067 59 I CB 1.642 39.667 38.000 0.041 0.000 1.233 59 I HN 0.693 nan 8.210 nan 0.000 0.431 60 D N 2.752 123.101 120.400 -0.084 0.000 2.781 60 D HA 0.255 4.897 4.640 0.004 0.000 0.295 60 D C 0.059 176.392 176.300 0.053 0.000 1.143 60 D CA -0.552 53.437 54.000 -0.019 0.000 1.076 60 D CB 0.644 41.460 40.800 0.026 0.000 1.444 60 D HN 0.217 nan 8.370 nan 0.000 0.567 61 D N -1.044 119.394 120.400 0.063 0.000 2.378 61 D HA -0.012 4.630 4.640 0.004 0.000 0.222 61 D C 0.900 177.241 176.300 0.068 0.000 0.980 61 D CA 0.925 54.957 54.000 0.054 0.000 0.907 61 D CB 0.155 40.983 40.800 0.047 0.000 0.899 61 D HN 0.342 nan 8.370 nan 0.000 0.527 62 K N -1.338 119.125 120.400 0.105 0.000 2.438 62 K HA 0.243 4.565 4.320 0.004 0.000 0.206 62 K C -0.929 175.719 176.600 0.080 0.000 1.081 62 K CA -0.034 56.318 56.287 0.109 0.000 1.053 62 K CB 1.139 33.741 32.500 0.170 0.000 0.908 62 K HN -0.010 nan 8.250 nan 0.000 0.556 63 C N 0.376 119.723 119.300 0.078 0.000 3.247 63 C HA 0.388 4.850 4.460 0.004 0.000 0.375 63 C C -1.987 173.043 174.990 0.067 0.000 1.102 63 C CA -0.958 58.069 59.018 0.016 0.000 1.227 63 C CB 1.402 29.114 27.740 -0.047 0.000 1.586 63 C HN 0.173 nan 8.230 nan 0.000 0.544 64 K N 3.515 123.929 120.400 0.024 0.000 2.507 64 K HA 0.796 5.119 4.320 0.004 0.000 0.252 64 K C -1.704 174.927 176.600 0.052 0.000 0.943 64 K CA -0.628 55.698 56.287 0.066 0.000 0.808 64 K CB 1.930 34.445 32.500 0.026 0.000 1.142 64 K HN 0.289 nan 8.250 nan 0.000 0.426 65 L N 1.795 123.096 121.223 0.131 0.000 2.422 65 L HA 0.491 4.833 4.340 0.004 0.000 0.264 65 L C -0.032 176.923 176.870 0.142 0.000 0.984 65 L CA -0.355 54.536 54.840 0.085 0.000 0.819 65 L CB 2.039 44.111 42.059 0.021 0.000 1.330 65 L HN 0.841 nan 8.230 nan 0.000 0.410 66 T N -0.602 114.006 114.554 0.090 0.000 2.883 66 T HA 0.782 5.134 4.350 0.004 0.000 0.284 66 T C -1.201 173.528 174.700 0.048 0.000 1.041 66 T CA -0.746 61.414 62.100 0.100 0.000 1.007 66 T CB 1.921 70.854 68.868 0.109 0.000 1.220 66 T HN 0.389 nan 8.240 nan 0.000 0.552 67 Q N 0.298 120.122 119.800 0.040 0.000 2.476 67 Q HA -0.128 4.215 4.340 0.004 0.000 0.256 67 Q C 1.200 177.193 176.000 -0.012 0.000 1.269 67 Q CA 0.677 56.489 55.803 0.015 0.000 0.627 67 Q CB -1.649 27.097 28.738 0.014 0.000 0.751 67 Q HN 1.214 nan 8.270 nan 0.000 0.317 68 S N 0.143 115.822 115.700 -0.033 0.000 2.374 68 S HA -0.223 4.249 4.470 0.004 0.000 0.227 68 S C 1.682 176.251 174.600 -0.052 0.000 1.037 68 S CA 2.039 60.196 58.200 -0.072 0.000 1.024 68 S CB -0.480 62.653 63.200 -0.113 0.000 0.861 68 S HN 0.929 nan 8.310 nan 0.000 0.456 69 V N 0.509 120.411 119.914 -0.020 0.000 2.453 69 V HA 0.215 4.338 4.120 0.004 0.000 0.247 69 V C 2.659 178.725 176.094 -0.047 0.000 1.048 69 V CA 1.259 63.556 62.300 -0.005 0.000 1.049 69 V CB -1.539 30.314 31.823 0.050 0.000 0.672 69 V HN 0.559 nan 8.190 nan 0.000 0.457 70 A N 0.921 123.719 122.820 -0.037 0.000 1.908 70 A HA -0.091 4.232 4.320 0.004 0.000 0.218 70 A C 2.185 179.721 177.584 -0.080 0.000 1.181 70 A CA 2.271 54.279 52.037 -0.049 0.000 0.627 70 A CB -0.716 18.264 19.000 -0.035 0.000 0.818 70 A HN 0.621 nan 8.150 nan 0.000 0.445 71 I N -0.925 119.588 120.570 -0.094 0.000 2.142 71 I HA -0.327 3.845 4.170 0.004 0.000 0.240 71 I C 2.785 178.795 176.117 -0.178 0.000 1.078 71 I CA 1.764 62.970 61.300 -0.158 0.000 1.343 71 I CB -0.375 37.560 38.000 -0.109 0.000 1.046 71 I HN 0.334 nan 8.210 nan 0.000 0.405 72 M N -0.127 119.378 119.600 -0.160 0.000 2.106 72 M HA -0.247 4.235 4.480 0.004 0.000 0.259 72 M C 2.494 178.600 176.300 -0.323 0.000 1.068 72 M CA 1.911 57.088 55.300 -0.204 0.000 1.100 72 M CB -0.462 32.050 32.600 -0.147 0.000 1.351 72 M HN 0.130 nan 8.290 nan 0.000 0.404 73 R N -1.199 119.106 120.500 -0.324 0.000 2.115 73 R HA -0.164 4.179 4.340 0.004 0.000 0.230 73 R C 2.135 178.366 176.300 -0.116 0.000 1.111 73 R CA 1.507 57.430 56.100 -0.295 0.000 0.976 73 R CB -0.446 29.754 30.300 -0.167 0.000 0.870 73 R HN 0.477 nan 8.270 nan 0.000 0.445 74 Y N 1.308 121.476 120.300 -0.221 0.000 2.133 74 Y HA -0.201 4.350 4.550 0.002 0.000 0.287 74 Y C 2.070 177.878 175.900 -0.154 0.000 1.134 74 Y CA 1.460 59.444 58.100 -0.195 0.000 1.133 74 Y CB -0.077 38.211 38.460 -0.287 0.000 0.987 74 Y HN -0.115 nan 8.280 nan 0.000 0.502 75 I N 0.705 121.082 120.570 -0.322 0.000 2.151 75 I HA -0.393 3.779 4.170 0.004 0.000 0.243 75 I C 2.726 178.786 176.117 -0.095 0.000 1.080 75 I CA 1.486 62.633 61.300 -0.256 0.000 1.339 75 I CB -0.792 37.106 38.000 -0.170 0.000 1.039 75 I HN 0.362 nan 8.210 nan 0.000 0.409 76 A N -0.032 122.726 122.820 -0.104 0.000 1.933 76 A HA -0.271 4.051 4.320 0.004 0.000 0.218 76 A C 2.093 179.685 177.584 0.014 0.000 1.175 76 A CA 2.094 54.120 52.037 -0.018 0.000 0.628 76 A CB -0.619 18.354 19.000 -0.046 0.000 0.814 76 A HN 0.416 nan 8.150 nan 0.000 0.444 77 D N -0.323 120.047 120.400 -0.050 0.000 2.144 77 D HA -0.115 4.527 4.640 0.004 0.000 0.199 77 D C 1.852 178.118 176.300 -0.056 0.000 0.984 77 D CA 1.218 55.200 54.000 -0.030 0.000 0.834 77 D CB -0.145 40.648 40.800 -0.011 0.000 0.955 77 D HN 0.446 nan 8.370 nan 0.000 0.465 78 K N -0.760 119.553 120.400 -0.144 0.000 2.209 78 K HA -0.087 4.235 4.320 0.004 0.000 0.204 78 K C 1.543 178.020 176.600 -0.205 0.000 1.048 78 K CA 0.831 56.996 56.287 -0.204 0.000 0.940 78 K CB 0.016 32.320 32.500 -0.327 0.000 0.729 78 K HN 0.388 nan 8.250 nan 0.000 0.451 79 H N -1.138 117.885 119.070 -0.077 0.000 2.520 79 H HA 0.134 4.692 4.556 0.003 0.000 0.284 79 H C 0.655 175.977 175.328 -0.009 0.000 1.037 79 H CA 0.478 56.506 56.048 -0.033 0.000 1.168 79 H CB 0.850 30.603 29.762 -0.015 0.000 1.497 79 H HN 0.369 nan 8.280 nan 0.000 0.547 80 G N 1.848 110.689 108.800 0.068 0.000 2.221 80 G HA2 -0.307 3.656 3.960 0.004 0.000 0.265 80 G HA3 -0.307 3.656 3.960 0.004 0.000 0.265 80 G C 0.766 175.709 174.900 0.071 0.000 1.041 80 G CA 0.470 45.602 45.100 0.052 0.000 0.807 80 G HN 0.388 nan 8.290 nan 0.000 0.502 81 M N -0.740 118.912 119.600 0.087 0.000 2.383 81 M HA 0.402 4.884 4.480 0.004 0.000 0.247 81 M C 1.953 178.314 176.300 0.102 0.000 1.117 81 M CA 0.236 55.593 55.300 0.096 0.000 0.995 81 M CB 0.305 32.974 32.600 0.116 0.000 1.480 81 M HN 0.271 nan 8.290 nan 0.000 0.485 82 L N -0.152 121.122 121.223 0.086 0.000 2.554 82 L HA 0.379 4.721 4.340 0.004 0.000 0.225 82 L C 0.614 177.532 176.870 0.079 0.000 1.104 82 L CA -0.147 54.751 54.840 0.097 0.000 0.866 82 L CB 0.235 42.338 42.059 0.074 0.000 1.047 82 L HN 0.436 nan 8.230 nan 0.000 0.468 83 G N -1.026 107.812 108.800 0.062 0.000 2.528 83 G HA2 -0.126 3.836 3.960 0.004 0.000 0.681 83 G HA3 -0.126 3.836 3.960 0.004 0.000 0.681 83 G C -0.001 174.923 174.900 0.040 0.000 1.340 83 G CA -0.326 44.805 45.100 0.051 0.000 0.855 83 G HN -0.097 nan 8.290 nan 0.000 0.649 84 S N -0.664 115.057 115.700 0.034 0.000 2.503 84 S HA 0.351 4.824 4.470 0.004 0.000 0.215 84 S C 1.288 175.903 174.600 0.025 0.000 1.003 84 S CA 1.287 59.504 58.200 0.028 0.000 0.910 84 S CB 0.374 63.589 63.200 0.025 0.000 0.790 84 S HN 1.696 nan 8.310 nan 0.000 0.514 85 T N -1.199 113.370 114.554 0.026 0.000 2.916 85 T HA 0.475 4.827 4.350 0.004 0.000 0.292 85 T C -2.731 171.984 174.700 0.024 0.000 1.064 85 T CA -2.014 60.100 62.100 0.022 0.000 1.011 85 T CB 1.684 70.564 68.868 0.020 0.000 1.152 85 T HN -0.307 nan 8.240 nan 0.000 0.510 86 P HA -0.115 nan 4.420 nan 0.000 0.216 86 P C 1.514 178.827 177.300 0.022 0.000 1.150 86 P CA 1.080 64.192 63.100 0.021 0.000 0.837 86 P CB 0.115 31.825 31.700 0.016 0.000 0.786 87 E N 0.224 120.436 120.200 0.020 0.000 2.107 87 E HA -0.168 4.184 4.350 0.004 0.000 0.191 87 E C 1.843 178.460 176.600 0.028 0.000 0.982 87 E CA 1.084 57.497 56.400 0.021 0.000 0.809 87 E CB -0.996 28.715 29.700 0.017 0.000 0.756 87 E HN 0.373 nan 8.360 nan 0.000 0.459 88 E N 1.018 121.237 120.200 0.031 0.000 2.051 88 E HA -0.107 4.245 4.350 0.004 0.000 0.192 88 E C 2.315 178.942 176.600 0.046 0.000 0.991 88 E CA 0.877 57.301 56.400 0.039 0.000 0.799 88 E CB -0.016 29.706 29.700 0.037 0.000 0.748 88 E HN 0.190 nan 8.360 nan 0.000 0.449 89 R N 0.146 120.672 120.500 0.043 0.000 2.081 89 R HA -0.112 4.230 4.340 0.004 0.000 0.235 89 R C 2.336 178.665 176.300 0.048 0.000 1.131 89 R CA 1.095 57.225 56.100 0.050 0.000 0.960 89 R CB -0.263 30.063 30.300 0.044 0.000 0.856 89 R HN 0.104 nan 8.270 nan 0.000 0.436 90 A N 1.017 123.858 122.820 0.036 0.000 1.898 90 A HA -0.172 4.150 4.320 0.004 0.000 0.216 90 A C 2.130 179.729 177.584 0.025 0.000 1.181 90 A CA 1.212 53.265 52.037 0.027 0.000 0.620 90 A CB -0.419 18.591 19.000 0.018 0.000 0.819 90 A HN 0.204 nan 8.150 nan 0.000 0.442 91 R N -0.408 120.111 120.500 0.032 0.000 2.091 91 R HA -0.089 4.253 4.340 0.004 0.000 0.238 91 R C 1.906 178.234 176.300 0.045 0.000 1.136 91 R CA 1.797 57.920 56.100 0.038 0.000 0.959 91 R CB -0.382 29.956 30.300 0.064 0.000 0.856 91 R HN 0.573 nan 8.270 nan 0.000 0.437 92 I N -0.015 120.590 120.570 0.059 0.000 2.315 92 I HA -0.235 3.937 4.170 0.004 0.000 0.248 92 I C 2.153 178.306 176.117 0.060 0.000 1.117 92 I CA 1.072 62.410 61.300 0.063 0.000 1.404 92 I CB -0.102 37.948 38.000 0.083 0.000 1.071 92 I HN 0.150 nan 8.210 nan 0.000 0.419 93 S N 0.475 116.212 115.700 0.063 0.000 2.382 93 S HA -0.198 4.274 4.470 0.004 0.000 0.228 93 S C 1.976 176.595 174.600 0.031 0.000 1.027 93 S CA 1.457 59.694 58.200 0.061 0.000 0.991 93 S CB -0.257 62.973 63.200 0.050 0.000 0.823 93 S HN 0.447 nan 8.310 nan 0.000 0.469 94 M N 1.144 120.744 119.600 -0.001 0.000 2.099 94 M HA -0.082 4.401 4.480 0.004 0.000 0.262 94 M C 1.802 178.061 176.300 -0.068 0.000 1.067 94 M CA 1.677 56.948 55.300 -0.048 0.000 1.124 94 M CB -0.345 32.203 32.600 -0.087 0.000 1.353 94 M HN 0.233 nan 8.290 nan 0.000 0.410 95 I N 0.474 121.006 120.570 -0.064 0.000 2.163 95 I HA -0.315 3.857 4.170 0.004 0.000 0.243 95 I C 2.522 178.704 176.117 0.107 0.000 1.085 95 I CA 1.894 63.183 61.300 -0.019 0.000 1.347 95 I CB -0.798 37.240 38.000 0.063 0.000 1.044 95 I HN 0.497 nan 8.210 nan 0.000 0.408 96 E N 1.262 121.499 120.200 0.062 0.000 2.049 96 E HA -0.248 4.105 4.350 0.004 0.000 0.198 96 E C 2.300 178.957 176.600 0.094 0.000 1.007 96 E CA 1.715 58.162 56.400 0.079 0.000 0.809 96 E CB -0.332 29.437 29.700 0.115 0.000 0.749 96 E HN 0.524 nan 8.360 nan 0.000 0.450 97 G N 0.515 109.356 108.800 0.069 0.000 2.421 97 G HA2 -0.261 3.702 3.960 0.004 0.000 0.216 97 G HA3 -0.261 3.702 3.960 0.004 0.000 0.216 97 G C 1.676 176.626 174.900 0.082 0.000 1.171 97 G CA 1.114 46.249 45.100 0.059 0.000 0.775 97 G HN 0.446 nan 8.290 nan 0.000 0.543 98 A N 1.094 123.967 122.820 0.089 0.000 1.933 98 A HA 0.296 4.618 4.320 0.004 0.000 0.218 98 A C 2.805 180.629 177.584 0.401 0.000 1.175 98 A CA 2.143 54.277 52.037 0.161 0.000 0.628 98 A CB -0.720 18.258 19.000 -0.037 0.000 0.814 98 A HN 0.780 nan 8.150 nan 0.000 0.444 99 A N -0.952 122.088 122.820 0.367 0.000 1.902 99 A HA -0.149 4.174 4.320 0.004 0.000 0.217 99 A C 2.151 179.790 177.584 0.092 0.000 1.181 99 A CA 2.289 54.414 52.037 0.148 0.000 0.623 99 A CB -0.492 18.531 19.000 0.039 0.000 0.818 99 A HN 0.523 nan 8.150 nan 0.000 0.443 100 M N 0.276 119.938 119.600 0.103 0.000 2.117 100 M HA -0.131 4.351 4.480 0.004 0.000 0.262 100 M C 1.138 177.497 176.300 0.097 0.000 1.065 100 M CA 1.988 57.338 55.300 0.082 0.000 1.114 100 M CB -0.741 31.902 32.600 0.071 0.000 1.361 100 M HN 0.376 nan 8.290 nan 0.000 0.408 101 D N -0.209 120.262 120.400 0.119 0.000 2.123 101 D HA -0.162 4.480 4.640 0.004 0.000 0.196 101 D C 1.988 178.385 176.300 0.161 0.000 0.992 101 D CA 1.215 55.291 54.000 0.128 0.000 0.833 101 D CB -0.506 40.367 40.800 0.122 0.000 0.954 101 D HN 0.343 nan 8.370 nan 0.000 0.455 102 L N 0.686 122.017 121.223 0.180 0.000 2.017 102 L HA -0.124 4.218 4.340 0.004 0.000 0.208 102 L C 2.236 179.191 176.870 0.141 0.000 1.073 102 L CA 1.611 56.543 54.840 0.154 0.000 0.745 102 L CB -0.376 41.700 42.059 0.028 0.000 0.894 102 L HN -0.178 nan 8.230 nan 0.000 0.432 103 R N -1.114 119.446 120.500 0.101 0.000 2.075 103 R HA -0.082 4.260 4.340 0.004 0.000 0.232 103 R C 2.007 178.418 176.300 0.185 0.000 1.126 103 R CA 1.669 57.843 56.100 0.124 0.000 0.963 103 R CB -0.368 29.976 30.300 0.074 0.000 0.858 103 R HN 0.262 nan 8.270 nan 0.000 0.435 104 M N -0.670 119.014 119.600 0.141 0.000 2.319 104 M HA 0.129 4.611 4.480 0.004 0.000 0.265 104 M C 2.039 178.421 176.300 0.137 0.000 1.068 104 M CA 1.425 56.793 55.300 0.114 0.000 1.118 104 M CB -1.198 31.447 32.600 0.075 0.000 1.395 104 M HN 0.352 nan 8.290 nan 0.000 0.435 105 G N -0.879 108.042 108.800 0.202 0.000 2.422 105 G HA2 -0.246 3.717 3.960 0.004 0.000 0.218 105 G HA3 -0.246 3.717 3.960 0.004 0.000 0.218 105 G C 1.452 176.484 174.900 0.221 0.000 1.146 105 G CA 0.283 45.545 45.100 0.270 0.000 0.769 105 G HN 0.390 nan 8.290 nan 0.000 0.547 106 F N 0.935 120.925 119.950 0.068 0.000 2.206 106 F HA 0.056 4.585 4.527 0.003 0.000 0.298 106 F C 2.612 178.379 175.800 -0.055 0.000 1.090 106 F CA 0.719 58.661 58.000 -0.096 0.000 1.323 106 F CB -0.199 38.823 39.000 0.038 0.000 1.028 106 F HN -0.004 nan 8.300 nan 0.000 0.492 107 V N 1.248 121.197 119.914 0.057 0.000 2.261 107 V HA -0.322 3.801 4.120 0.004 0.000 0.246 107 V C 2.636 178.773 176.094 0.070 0.000 1.047 107 V CA 2.425 64.764 62.300 0.065 0.000 1.015 107 V CB -0.700 31.164 31.823 0.068 0.000 0.642 107 V HN 0.360 nan 8.190 nan 0.000 0.446 108 R N -0.442 120.070 120.500 0.020 0.000 2.148 108 R HA -0.104 4.238 4.340 0.004 0.000 0.227 108 R C 2.145 178.448 176.300 0.005 0.000 1.103 108 R CA 1.621 57.737 56.100 0.027 0.000 0.983 108 R CB -0.324 29.996 30.300 0.033 0.000 0.874 108 R HN 0.384 nan 8.270 nan 0.000 0.451 109 V N -0.170 119.675 119.914 -0.114 0.000 2.488 109 V HA -0.157 3.966 4.120 0.004 0.000 0.246 109 V C 1.809 177.884 176.094 -0.032 0.000 1.046 109 V CA 1.543 63.768 62.300 -0.125 0.000 1.053 109 V CB -0.041 31.543 31.823 -0.398 0.000 0.679 109 V HN 0.619 nan 8.190 nan 0.000 0.458 110 C N -0.475 118.671 119.300 -0.257 0.000 2.456 110 C HA 0.013 4.476 4.460 0.004 0.000 0.279 110 C C 2.188 176.955 174.990 -0.371 0.000 1.427 110 C CA 0.463 59.230 59.018 -0.418 0.000 1.778 110 C CB -1.407 25.928 27.740 -0.675 0.000 1.842 110 C HN 0.710 nan 8.230 nan 0.000 0.531 111 Y N -0.231 119.967 120.300 -0.171 0.000 2.478 111 Y HA 0.199 4.752 4.550 0.005 0.000 0.261 111 Y C 1.235 177.106 175.900 -0.048 0.000 1.127 111 Y CA -0.025 58.005 58.100 -0.116 0.000 1.288 111 Y CB -0.196 38.200 38.460 -0.107 0.000 1.084 111 Y HN 0.170 nan 8.280 nan 0.000 0.530 112 N N 2.460 121.229 118.700 0.115 0.000 2.411 112 N HA -0.043 4.700 4.740 0.004 0.000 0.261 112 N C -1.736 173.833 175.510 0.098 0.000 1.248 112 N CA -1.167 51.945 53.050 0.102 0.000 0.885 112 N CB 1.045 39.592 38.487 0.100 0.000 1.062 112 N HN 0.016 nan 8.380 nan 0.000 0.471 113 P HA -0.166 nan 4.420 nan 0.000 0.214 113 P C -0.403 176.949 177.300 0.086 0.000 1.163 113 P CA 1.697 64.835 63.100 0.063 0.000 0.889 113 P CB 0.094 31.823 31.700 0.048 0.000 0.790 114 K N -0.388 120.059 120.400 0.078 0.000 2.480 114 K HA 0.087 4.409 4.320 0.004 0.000 0.241 114 K C 0.899 177.554 176.600 0.091 0.000 1.261 114 K CA -0.323 56.006 56.287 0.070 0.000 1.193 114 K CB -0.750 31.772 32.500 0.035 0.000 1.598 114 K HN 0.070 nan 8.250 nan 0.000 0.278 115 F N 2.331 122.271 119.950 -0.017 0.000 2.128 115 F HA -0.118 4.411 4.527 0.003 0.000 0.295 115 F C 1.843 177.628 175.800 -0.026 0.000 1.100 115 F CA 1.430 59.409 58.000 -0.035 0.000 1.260 115 F CB 0.269 39.244 39.000 -0.041 0.000 1.009 115 F HN 0.254 nan 8.300 nan 0.000 0.476 116 E N 0.887 120.983 120.200 -0.174 0.000 2.130 116 E HA -0.243 4.109 4.350 0.004 0.000 0.196 116 E C 2.050 178.514 176.600 -0.226 0.000 0.998 116 E CA 1.764 58.009 56.400 -0.259 0.000 0.806 116 E CB -0.489 29.192 29.700 -0.031 0.000 0.738 116 E HN 0.672 nan 8.360 nan 0.000 0.459 117 E N 0.249 120.371 120.200 -0.130 0.000 2.028 117 E HA -0.130 4.222 4.350 0.004 0.000 0.191 117 E C 2.152 178.685 176.600 -0.113 0.000 0.988 117 E CA 1.668 58.014 56.400 -0.090 0.000 0.799 117 E CB -0.011 29.666 29.700 -0.039 0.000 0.755 117 E HN 0.244 nan 8.360 nan 0.000 0.447 118 V N -0.126 119.709 119.914 -0.132 0.000 3.649 118 V HA 0.047 4.169 4.120 0.004 0.000 0.275 118 V C 1.829 177.852 176.094 -0.118 0.000 1.281 118 V CA 0.667 62.915 62.300 -0.087 0.000 1.143 118 V CB -0.356 31.451 31.823 -0.027 0.000 0.892 118 V HN 0.169 nan 8.190 nan 0.000 0.441 119 K N 1.399 121.629 120.400 -0.284 0.000 2.155 119 K HA 0.139 4.461 4.320 0.004 0.000 0.203 119 K C 2.097 178.654 176.600 -0.072 0.000 1.052 119 K CA 1.520 57.640 56.287 -0.279 0.000 0.948 119 K CB -0.840 31.243 32.500 -0.695 0.000 0.728 119 K HN 0.373 nan 8.250 nan 0.000 0.448 120 G N 1.863 110.611 108.800 -0.087 0.000 2.440 120 G HA2 -0.275 3.688 3.960 0.004 0.000 0.218 120 G HA3 -0.275 3.688 3.960 0.004 0.000 0.218 120 G C 0.629 175.531 174.900 0.003 0.000 1.154 120 G CA 1.325 46.404 45.100 -0.034 0.000 0.767 120 G HN 0.392 nan 8.290 nan 0.000 0.552 121 D N -0.995 119.413 120.400 0.014 0.000 2.144 121 D HA -0.111 4.531 4.640 0.004 0.000 0.199 121 D C 1.907 178.243 176.300 0.060 0.000 0.984 121 D CA 0.812 54.831 54.000 0.031 0.000 0.834 121 D CB -0.261 40.560 40.800 0.035 0.000 0.955 121 D HN 0.412 nan 8.370 nan 0.000 0.465 122 Y N 0.890 121.182 120.300 -0.014 0.000 2.133 122 Y HA -0.144 4.407 4.550 0.003 0.000 0.287 122 Y C 1.817 177.734 175.900 0.027 0.000 1.134 122 Y CA 1.120 59.230 58.100 0.017 0.000 1.133 122 Y CB -0.319 38.158 38.460 0.028 0.000 0.987 122 Y HN -0.120 nan 8.280 nan 0.000 0.502 123 L N 1.008 122.269 121.223 0.064 0.000 2.127 123 L HA -0.227 4.115 4.340 0.004 0.000 0.211 123 L C 2.544 179.382 176.870 -0.055 0.000 1.089 123 L CA 1.871 56.709 54.840 -0.004 0.000 0.757 123 L CB -0.820 41.268 42.059 0.049 0.000 0.899 123 L HN 0.191 nan 8.230 nan 0.000 0.434 124 K N -0.523 119.854 120.400 -0.039 0.000 2.057 124 K HA -0.218 4.104 4.320 0.004 0.000 0.206 124 K C 2.042 178.611 176.600 -0.051 0.000 1.050 124 K CA 1.356 57.625 56.287 -0.031 0.000 0.935 124 K CB 0.110 32.600 32.500 -0.015 0.000 0.715 124 K HN 0.107 nan 8.250 nan 0.000 0.439 125 E N 0.825 120.970 120.200 -0.093 0.000 2.285 125 E HA -0.101 4.251 4.350 0.004 0.000 0.194 125 E C 1.716 178.237 176.600 -0.132 0.000 0.997 125 E CA 0.248 56.590 56.400 -0.096 0.000 0.845 125 E CB -0.131 29.515 29.700 -0.090 0.000 0.782 125 E HN 0.227 nan 8.360 nan 0.000 0.491 126 L N 0.934 122.029 121.223 -0.212 0.000 2.012 126 L HA -0.069 4.274 4.340 0.004 0.000 0.210 126 L C -1.021 175.796 176.870 -0.089 0.000 1.073 126 L CA 1.985 56.692 54.840 -0.222 0.000 0.748 126 L CB -1.223 40.675 42.059 -0.268 0.000 0.891 126 L HN 0.111 nan 8.230 nan 0.000 0.431 127 P HA -0.119 nan 4.420 nan 0.000 0.216 127 P C 1.514 178.861 177.300 0.077 0.000 1.150 127 P CA 1.960 65.136 63.100 0.127 0.000 0.837 127 P CB -0.237 31.577 31.700 0.191 0.000 0.786 128 T N -1.461 113.109 114.554 0.027 0.000 2.746 128 T HA -0.129 4.223 4.350 0.004 0.000 0.267 128 T C 1.733 176.416 174.700 -0.028 0.000 1.039 128 T CA 2.016 64.122 62.100 0.010 0.000 1.142 128 T CB -1.399 67.466 68.868 -0.005 0.000 0.866 128 T HN 0.184 nan 8.240 nan 0.000 0.444 129 T N 2.722 117.253 114.554 -0.039 0.000 2.674 129 T HA 0.044 4.396 4.350 0.004 0.000 0.265 129 T C 2.039 176.750 174.700 0.019 0.000 1.039 129 T CA 0.897 62.998 62.100 0.001 0.000 1.150 129 T CB -0.610 68.287 68.868 0.048 0.000 0.864 129 T HN 0.228 nan 8.240 nan 0.000 0.427 130 L N 0.864 122.009 121.223 -0.130 0.000 2.081 130 L HA -0.165 4.177 4.340 0.004 0.000 0.212 130 L C 2.840 179.383 176.870 -0.545 0.000 1.080 130 L CA 1.365 55.952 54.840 -0.421 0.000 0.754 130 L CB -0.538 41.037 42.059 -0.806 0.000 0.893 130 L HN 0.208 nan 8.230 nan 0.000 0.433 131 K N 0.414 120.623 120.400 -0.317 0.000 2.057 131 K HA -0.205 4.117 4.320 0.004 0.000 0.206 131 K C 2.183 178.778 176.600 -0.008 0.000 1.050 131 K CA 1.482 57.763 56.287 -0.010 0.000 0.935 131 K CB -0.113 32.490 32.500 0.171 0.000 0.715 131 K HN 0.236 nan 8.250 nan 0.000 0.439 132 M N -0.517 119.045 119.600 -0.063 0.000 2.080 132 M HA -0.211 4.271 4.480 0.004 0.000 0.260 132 M C 1.717 177.924 176.300 -0.154 0.000 1.068 132 M CA 1.949 57.163 55.300 -0.143 0.000 1.109 132 M CB -0.326 32.118 32.600 -0.261 0.000 1.342 132 M HN 0.225 nan 8.290 nan 0.000 0.405 133 W N -0.288 120.961 121.300 -0.085 0.000 2.358 133 W HA -0.164 4.499 4.660 0.005 0.000 0.303 133 W C 2.999 179.497 176.519 -0.036 0.000 1.208 133 W CA 1.441 58.751 57.345 -0.058 0.000 1.274 133 W CB -0.738 28.639 29.460 -0.138 0.000 1.138 133 W HN 0.285 nan 8.180 nan 0.000 0.515 134 S N 0.467 116.247 115.700 0.133 0.000 2.359 134 S HA -0.230 4.243 4.470 0.004 0.000 0.224 134 S C 1.757 176.412 174.600 0.092 0.000 1.035 134 S CA 1.927 60.192 58.200 0.108 0.000 1.018 134 S CB -0.531 62.773 63.200 0.174 0.000 0.876 134 S HN 0.211 nan 8.310 nan 0.000 0.448 135 N N 0.438 119.188 118.700 0.082 0.000 2.166 135 N HA -0.052 4.690 4.740 0.004 0.000 0.186 135 N C 1.372 176.911 175.510 0.048 0.000 1.019 135 N CA 1.127 54.209 53.050 0.054 0.000 0.856 135 N CB -0.676 37.834 38.487 0.039 0.000 0.993 135 N HN 0.544 nan 8.380 nan 0.000 0.426 136 F N 1.454 121.356 119.950 -0.079 0.000 2.186 136 F HA 0.048 4.577 4.527 0.003 0.000 0.299 136 F C 2.086 177.858 175.800 -0.048 0.000 1.090 136 F CA 0.674 58.614 58.000 -0.099 0.000 1.307 136 F CB -0.334 38.545 39.000 -0.203 0.000 1.019 136 F HN -0.036 nan 8.300 nan 0.000 0.489 137 L N -0.208 120.929 121.223 -0.143 0.000 2.017 137 L HA 0.008 4.350 4.340 0.004 0.000 0.208 137 L C 1.977 178.720 176.870 -0.212 0.000 1.073 137 L CA 1.469 56.171 54.840 -0.229 0.000 0.745 137 L CB -1.280 40.715 42.059 -0.108 0.000 0.894 137 L HN 0.504 nan 8.230 nan 0.000 0.432 138 G N -0.050 108.679 108.800 -0.118 0.000 2.622 138 G HA2 -0.397 3.565 3.960 0.004 0.000 0.307 138 G HA3 -0.397 3.565 3.960 0.004 0.000 0.307 138 G C 0.377 175.241 174.900 -0.060 0.000 1.226 138 G CA 0.483 45.533 45.100 -0.084 0.000 0.997 138 G HN 0.412 nan 8.290 nan 0.000 0.551 139 D N 1.282 121.640 120.400 -0.071 0.000 2.349 139 D HA 0.160 4.802 4.640 0.004 0.000 0.214 139 D C 1.521 177.775 176.300 -0.077 0.000 1.063 139 D CA 0.036 54.005 54.000 -0.051 0.000 0.847 139 D CB 0.191 40.961 40.800 -0.050 0.000 0.933 139 D HN 0.299 nan 8.370 nan 0.000 0.513 140 R N -0.009 120.425 120.500 -0.111 0.000 2.698 140 R HA 0.069 4.411 4.340 0.004 0.000 0.266 140 R C 1.335 177.604 176.300 -0.052 0.000 1.026 140 R CA 0.357 56.378 56.100 -0.132 0.000 1.102 140 R CB 0.342 30.564 30.300 -0.131 0.000 0.978 140 R HN 0.258 nan 8.270 nan 0.000 0.436 141 H N 0.269 119.240 119.070 -0.165 0.000 2.395 141 H HA -0.030 4.528 4.556 0.004 0.000 0.299 141 H C -0.122 174.892 175.328 -0.524 0.000 1.070 141 H CA 0.727 56.539 56.048 -0.393 0.000 1.356 141 H CB 0.275 29.706 29.762 -0.551 0.000 1.401 141 H HN 0.423 nan 8.280 nan 0.000 0.524 142 Y N -1.708 118.715 120.300 0.206 0.000 2.634 142 Y HA 0.088 4.639 4.550 0.003 0.000 0.340 142 Y C 0.300 176.224 175.900 0.040 0.000 1.058 142 Y CA -1.159 57.061 58.100 0.200 0.000 1.081 142 Y CB 0.997 39.523 38.460 0.110 0.000 1.295 142 Y HN -0.213 nan 8.280 nan 0.000 0.487 143 L N 0.592 121.942 121.223 0.212 0.000 2.191 143 L HA -0.113 4.230 4.340 0.004 0.000 0.212 143 L C 1.890 178.809 176.870 0.082 0.000 1.103 143 L CA 2.327 57.233 54.840 0.110 0.000 0.769 143 L CB -1.402 40.787 42.059 0.216 0.000 0.908 143 L HN 0.907 nan 8.230 nan 0.000 0.438 144 T N -4.436 110.175 114.554 0.095 0.000 3.085 144 T HA 0.584 4.936 4.350 0.004 0.000 0.264 144 T C 0.776 175.502 174.700 0.044 0.000 1.019 144 T CA 0.291 62.431 62.100 0.066 0.000 0.910 144 T CB 0.717 69.620 68.868 0.059 0.000 1.059 144 T HN 0.409 nan 8.240 nan 0.000 0.542 145 G N 1.687 110.521 108.800 0.057 0.000 2.217 145 G HA2 0.056 4.018 3.960 0.004 0.000 0.126 145 G HA3 0.056 4.018 3.960 0.004 0.000 0.126 145 G C 0.636 175.615 174.900 0.131 0.000 1.293 145 G CA 0.269 45.397 45.100 0.047 0.000 1.219 145 G HN 0.791 nan 8.290 nan 0.000 0.477 146 S N -0.583 115.197 115.700 0.133 0.000 2.517 146 S HA 0.505 4.978 4.470 0.004 0.000 0.214 146 S C 0.876 175.683 174.600 0.346 0.000 0.991 146 S CA 1.184 59.518 58.200 0.223 0.000 0.906 146 S CB 0.345 63.602 63.200 0.096 0.000 0.789 146 S HN 0.948 nan 8.310 nan 0.000 0.513 147 S N 1.785 117.591 115.700 0.177 0.000 2.578 147 S HA 0.586 5.059 4.470 0.004 0.000 0.283 147 S C -0.085 174.341 174.600 -0.290 0.000 1.195 147 S CA -0.705 57.497 58.200 0.003 0.000 1.050 147 S CB 1.677 64.887 63.200 0.017 0.000 1.012 147 S HN 0.254 nan 8.310 nan 0.000 0.511 148 V N 2.576 122.102 119.914 -0.646 0.000 2.715 148 V HA 0.386 4.508 4.120 0.004 0.000 0.299 148 V C 0.574 176.371 176.094 -0.496 0.000 1.054 148 V CA -0.023 61.700 62.300 -0.961 0.000 1.077 148 V CB 1.280 32.342 31.823 -1.269 0.000 0.972 148 V HN 0.870 nan 8.190 nan 0.000 0.484 149 S N 1.624 117.047 115.700 -0.462 0.000 2.638 149 S HA 0.370 4.842 4.470 0.004 0.000 0.302 149 S C 1.074 175.511 174.600 -0.272 0.000 1.096 149 S CA -0.516 57.541 58.200 -0.238 0.000 0.953 149 S CB 1.277 64.382 63.200 -0.158 0.000 1.107 149 S HN 0.970 nan 8.310 nan 0.000 0.503 150 H N 2.105 121.148 119.070 -0.044 0.000 2.422 150 H HA -0.025 4.531 4.556 0.001 0.000 0.298 150 H C 1.745 177.110 175.328 0.062 0.000 1.098 150 H CA 1.805 57.911 56.048 0.096 0.000 1.315 150 H CB -0.725 29.092 29.762 0.091 0.000 1.382 150 H HN 0.322 nan 8.280 nan 0.000 0.523 151 V N 2.257 121.818 119.914 -0.589 0.000 2.490 151 V HA -0.223 3.899 4.120 0.004 0.000 0.250 151 V C 2.032 178.055 176.094 -0.119 0.000 1.061 151 V CA 2.100 64.188 62.300 -0.354 0.000 1.064 151 V CB -0.342 31.274 31.823 -0.344 0.000 0.670 151 V HN 0.444 nan 8.190 nan 0.000 0.461 152 D N -0.408 119.891 120.400 -0.168 0.000 2.144 152 D HA -0.136 4.506 4.640 0.004 0.000 0.200 152 D C 1.999 178.287 176.300 -0.020 0.000 0.978 152 D CA 1.257 55.241 54.000 -0.026 0.000 0.833 152 D CB -0.143 40.534 40.800 -0.205 0.000 0.961 152 D HN 0.460 nan 8.370 nan 0.000 0.470 153 F N 0.873 120.851 119.950 0.046 0.000 2.234 153 F HA -0.005 4.524 4.527 0.004 0.000 0.299 153 F C 2.532 178.405 175.800 0.123 0.000 1.087 153 F CA 0.558 58.601 58.000 0.072 0.000 1.340 153 F CB -0.630 38.369 39.000 -0.000 0.000 1.031 153 F HN -0.118 nan 8.300 nan 0.000 0.500 154 M N -0.654 119.075 119.600 0.215 0.000 2.067 154 M HA -0.183 4.300 4.480 0.004 0.000 0.260 154 M C 2.229 178.551 176.300 0.037 0.000 1.069 154 M CA 1.428 56.796 55.300 0.112 0.000 1.117 154 M CB -0.701 31.937 32.600 0.063 0.000 1.334 154 M HN -0.053 nan 8.290 nan 0.000 0.407 155 V N -0.622 119.278 119.914 -0.024 0.000 2.358 155 V HA -0.283 3.840 4.120 0.004 0.000 0.246 155 V C 2.133 178.227 176.094 0.001 0.000 1.047 155 V CA 1.864 64.049 62.300 -0.191 0.000 1.035 155 V CB -0.963 30.612 31.823 -0.414 0.000 0.658 155 V HN 0.449 nan 8.190 nan 0.000 0.452 156 Y N 1.751 122.131 120.300 0.132 0.000 2.081 156 Y HA -0.336 4.215 4.550 0.003 0.000 0.280 156 Y C 2.614 178.556 175.900 0.071 0.000 1.163 156 Y CA 2.515 60.694 58.100 0.132 0.000 1.135 156 Y CB -0.195 38.314 38.460 0.082 0.000 0.970 156 Y HN 0.343 nan 8.280 nan 0.000 0.498 157 E N 0.665 120.880 120.200 0.026 0.000 2.077 157 E HA -0.162 4.190 4.350 0.004 0.000 0.193 157 E C 2.187 178.682 176.600 -0.175 0.000 0.989 157 E CA 1.514 57.874 56.400 -0.067 0.000 0.800 157 E CB -0.634 29.134 29.700 0.113 0.000 0.746 157 E HN 0.527 nan 8.360 nan 0.000 0.452 158 A N 0.517 123.249 122.820 -0.147 0.000 1.902 158 A HA -0.123 4.199 4.320 0.004 0.000 0.217 158 A C 2.329 179.756 177.584 -0.261 0.000 1.181 158 A CA 1.474 53.401 52.037 -0.183 0.000 0.623 158 A CB -0.708 18.195 19.000 -0.161 0.000 0.818 158 A HN 0.350 nan 8.150 nan 0.000 0.443 159 L N -0.922 120.140 121.223 -0.269 0.000 2.027 159 L HA -0.167 4.175 4.340 0.004 0.000 0.206 159 L C 2.387 179.110 176.870 -0.245 0.000 1.074 159 L CA 1.705 56.401 54.840 -0.240 0.000 0.745 159 L CB -0.587 41.365 42.059 -0.179 0.000 0.898 159 L HN 0.370 nan 8.230 nan 0.000 0.433 160 D N -0.728 119.453 120.400 -0.365 0.000 2.178 160 D HA -0.173 4.469 4.640 0.004 0.000 0.201 160 D C 2.177 178.478 176.300 0.002 0.000 0.980 160 D CA 1.013 54.874 54.000 -0.232 0.000 0.842 160 D CB 0.073 40.648 40.800 -0.374 0.000 0.948 160 D HN 0.291 nan 8.370 nan 0.000 0.472 161 C N -0.392 118.823 119.300 -0.141 0.000 2.476 161 C HA 0.057 4.519 4.460 0.004 0.000 0.278 161 C C 2.751 177.500 174.990 -0.403 0.000 1.274 161 C CA -0.049 58.842 59.018 -0.211 0.000 1.713 161 C CB -0.960 26.523 27.740 -0.428 0.000 2.039 161 C HN 0.401 nan 8.230 nan 0.000 0.484 162 I N 1.981 122.194 120.570 -0.595 0.000 2.163 162 I HA -0.242 3.931 4.170 0.004 0.000 0.243 162 I C 2.487 178.594 176.117 -0.017 0.000 1.085 162 I CA 1.792 62.809 61.300 -0.472 0.000 1.347 162 I CB -0.491 37.382 38.000 -0.212 0.000 1.044 162 I HN 0.396 nan 8.210 nan 0.000 0.408 163 R N 0.479 120.979 120.500 0.001 0.000 2.397 163 R HA -0.176 4.166 4.340 0.004 0.000 0.213 163 R C 1.397 177.732 176.300 0.057 0.000 1.102 163 R CA 1.328 57.443 56.100 0.026 0.000 1.040 163 R CB -1.750 28.523 30.300 -0.046 0.000 0.844 163 R HN 0.397 nan 8.270 nan 0.000 0.478 164 Y N -0.712 119.716 120.300 0.214 0.000 2.475 164 Y HA 0.104 4.656 4.550 0.003 0.000 0.289 164 Y C 1.659 177.891 175.900 0.553 0.000 1.121 164 Y CA 0.649 58.992 58.100 0.405 0.000 1.257 164 Y CB 0.165 38.948 38.460 0.538 0.000 1.026 164 Y HN 0.168 nan 8.280 nan 0.000 0.555 165 L N -0.905 120.637 121.223 0.531 0.000 2.286 165 L HA 0.442 4.785 4.340 0.004 0.000 0.203 165 L C 0.855 177.828 176.870 0.173 0.000 1.068 165 L CA 0.769 55.736 54.840 0.212 0.000 0.811 165 L CB -0.234 41.895 42.059 0.115 0.000 0.989 165 L HN -0.116 nan 8.230 nan 0.000 0.467 166 A N -0.295 122.634 122.820 0.182 0.000 2.664 166 A HA 0.602 4.924 4.320 0.004 0.000 0.338 166 A C -1.982 175.656 177.584 0.090 0.000 1.280 166 A CA -1.008 51.103 52.037 0.124 0.000 0.809 166 A CB 0.063 19.136 19.000 0.123 0.000 1.114 166 A HN 0.193 nan 8.150 nan 0.000 0.479 167 P HA -0.154 nan 4.420 nan 0.000 0.218 167 P C 1.082 178.400 177.300 0.031 0.000 1.148 167 P CA 1.330 64.448 63.100 0.031 0.000 0.822 167 P CB 0.320 32.036 31.700 0.027 0.000 0.784 168 Q N -1.603 118.225 119.800 0.046 0.000 2.280 168 Q HA 0.011 4.353 4.340 0.004 0.000 0.201 168 Q C 1.653 177.699 176.000 0.076 0.000 0.890 168 Q CA 0.046 55.877 55.803 0.047 0.000 0.947 168 Q CB -0.552 28.207 28.738 0.035 0.000 1.081 168 Q HN 0.353 nan 8.270 nan 0.000 0.502 169 C N -1.230 118.127 119.300 0.095 0.000 2.409 169 C HA -0.034 4.428 4.460 0.004 0.000 0.284 169 C C 1.732 176.873 174.990 0.252 0.000 1.354 169 C CA 0.038 59.145 59.018 0.149 0.000 1.787 169 C CB -0.727 27.076 27.740 0.105 0.000 1.900 169 C HN 0.322 nan 8.230 nan 0.000 0.520 170 L N 0.692 122.029 121.223 0.189 0.000 2.416 170 L HA 0.169 4.511 4.340 0.004 0.000 0.216 170 L C 2.639 179.633 176.870 0.207 0.000 1.098 170 L CA 1.180 56.169 54.840 0.248 0.000 0.840 170 L CB -1.098 41.045 42.059 0.140 0.000 0.981 170 L HN 0.296 nan 8.230 nan 0.000 0.462 171 E N 0.277 120.538 120.200 0.102 0.000 2.187 171 E HA -0.234 4.118 4.350 0.004 0.000 0.199 171 E C 0.829 177.393 176.600 -0.060 0.000 1.004 171 E CA 1.321 57.735 56.400 0.024 0.000 0.813 171 E CB 0.001 29.704 29.700 0.006 0.000 0.736 171 E HN 0.516 nan 8.360 nan 0.000 0.468 172 D N -0.942 119.346 120.400 -0.186 0.000 2.340 172 D HA -0.003 4.639 4.640 0.004 0.000 0.220 172 D C -0.257 175.583 176.300 -0.766 0.000 1.039 172 D CA 0.240 53.931 54.000 -0.516 0.000 0.866 172 D CB -0.011 40.366 40.800 -0.704 0.000 0.913 172 D HN 0.097 nan 8.370 nan 0.000 0.523 173 F N 0.460 120.425 119.950 0.024 0.000 2.584 173 F HA 0.254 4.784 4.527 0.005 0.000 0.328 173 F C -1.619 174.203 175.800 0.037 0.000 1.407 173 F CA -1.981 56.039 58.000 0.032 0.000 1.145 173 F CB 1.508 40.533 39.000 0.041 0.000 1.440 173 F HN -0.216 nan 8.300 nan 0.000 0.580 174 P HA -0.231 nan 4.420 nan 0.000 0.216 174 P C 1.595 178.964 177.300 0.114 0.000 1.153 174 P CA 1.536 64.691 63.100 0.091 0.000 0.858 174 P CB 0.414 32.140 31.700 0.044 0.000 0.789 175 K N -0.459 120.015 120.400 0.123 0.000 2.089 175 K HA -0.150 4.173 4.320 0.004 0.000 0.210 175 K C 2.185 178.876 176.600 0.152 0.000 1.048 175 K CA 1.391 57.749 56.287 0.118 0.000 0.926 175 K CB -0.514 32.050 32.500 0.106 0.000 0.714 175 K HN 0.182 nan 8.250 nan 0.000 0.448 176 L N -0.067 121.263 121.223 0.179 0.000 2.209 176 L HA -0.072 4.270 4.340 0.004 0.000 0.207 176 L C 2.432 179.438 176.870 0.227 0.000 1.094 176 L CA 0.702 55.659 54.840 0.195 0.000 0.790 176 L CB -0.272 41.864 42.059 0.128 0.000 0.932 176 L HN 0.134 nan 8.230 nan 0.000 0.447 177 K N 0.706 121.211 120.400 0.175 0.000 2.097 177 K HA -0.216 4.106 4.320 0.004 0.000 0.205 177 K C 1.964 178.634 176.600 0.116 0.000 1.050 177 K CA 1.390 57.757 56.287 0.132 0.000 0.938 177 K CB 0.138 32.699 32.500 0.101 0.000 0.718 177 K HN 0.216 nan 8.250 nan 0.000 0.442 178 E N -0.556 119.713 120.200 0.115 0.000 2.106 178 E HA -0.177 4.175 4.350 0.004 0.000 0.192 178 E C 1.684 178.334 176.600 0.084 0.000 0.984 178 E CA 0.970 57.415 56.400 0.075 0.000 0.806 178 E CB -0.071 29.670 29.700 0.070 0.000 0.750 178 E HN 0.303 nan 8.360 nan 0.000 0.458 179 F N 1.451 121.403 119.950 0.003 0.000 2.039 179 F HA -0.178 4.352 4.527 0.005 0.000 0.294 179 F C 2.169 178.010 175.800 0.069 0.000 1.130 179 F CA 1.335 59.335 58.000 0.001 0.000 1.189 179 F CB -0.081 38.931 39.000 0.021 0.000 0.983 179 F HN -0.209 nan 8.300 nan 0.000 0.471 180 K N 0.349 120.823 120.400 0.123 0.000 2.056 180 K HA -0.286 4.037 4.320 0.004 0.000 0.225 180 K C 2.179 178.803 176.600 0.040 0.000 1.053 180 K CA 2.450 58.822 56.287 0.142 0.000 0.966 180 K CB -1.042 31.564 32.500 0.177 0.000 0.735 180 K HN 0.315 nan 8.250 nan 0.000 0.455 181 S N 0.024 115.736 115.700 0.020 0.000 2.447 181 S HA -0.083 4.390 4.470 0.004 0.000 0.233 181 S C 1.834 176.388 174.600 -0.077 0.000 1.006 181 S CA 0.779 58.973 58.200 -0.010 0.000 0.957 181 S CB -0.047 63.155 63.200 0.003 0.000 0.773 181 S HN 0.297 nan 8.310 nan 0.000 0.507 182 R N 1.021 121.441 120.500 -0.133 0.000 2.066 182 R HA -0.040 4.302 4.340 0.004 0.000 0.232 182 R C 1.902 178.109 176.300 -0.155 0.000 1.131 182 R CA 1.253 57.255 56.100 -0.164 0.000 0.955 182 R CB -0.256 29.895 30.300 -0.249 0.000 0.851 182 R HN 0.278 nan 8.270 nan 0.000 0.432 183 I N 1.424 121.825 120.570 -0.282 0.000 2.208 183 I HA -0.239 3.933 4.170 0.004 0.000 0.245 183 I C 1.748 177.705 176.117 -0.267 0.000 1.097 183 I CA 1.641 62.743 61.300 -0.330 0.000 1.363 183 I CB -1.116 36.514 38.000 -0.616 0.000 1.051 183 I HN 0.284 nan 8.210 nan 0.000 0.413 184 E N 0.351 120.409 120.200 -0.236 0.000 2.418 184 E HA -0.160 4.192 4.350 0.004 0.000 0.197 184 E C 0.757 177.309 176.600 -0.079 0.000 1.026 184 E CA 0.585 56.897 56.400 -0.147 0.000 0.862 184 E CB 0.050 29.723 29.700 -0.045 0.000 0.799 184 E HN 0.450 nan 8.360 nan 0.000 0.518 185 D N -0.080 120.282 120.400 -0.064 0.000 2.398 185 D HA 0.077 4.719 4.640 0.004 0.000 0.210 185 D C 0.010 176.307 176.300 -0.005 0.000 1.094 185 D CA 0.028 54.008 54.000 -0.033 0.000 0.839 185 D CB 0.397 41.176 40.800 -0.035 0.000 0.963 185 D HN 0.120 nan 8.370 nan 0.000 0.506 186 L N 2.052 123.281 121.223 0.010 0.000 2.500 186 L HA 0.061 4.403 4.340 0.004 0.000 0.272 186 L C -1.095 175.812 176.870 0.063 0.000 1.149 186 L CA -1.133 53.753 54.840 0.076 0.000 0.897 186 L CB 0.857 43.003 42.059 0.144 0.000 1.178 186 L HN -0.238 nan 8.230 nan 0.000 0.473 187 P HA -0.215 nan 4.420 nan 0.000 0.216 187 P C 1.000 178.319 177.300 0.031 0.000 1.157 187 P CA 1.598 64.715 63.100 0.027 0.000 0.880 187 P CB 0.165 31.876 31.700 0.018 0.000 0.791 188 K N -1.035 119.392 120.400 0.045 0.000 2.057 188 K HA -0.059 4.264 4.320 0.004 0.000 0.206 188 K C 2.024 178.672 176.600 0.080 0.000 1.050 188 K CA 1.136 57.450 56.287 0.044 0.000 0.935 188 K CB -0.713 31.791 32.500 0.007 0.000 0.715 188 K HN 0.088 nan 8.250 nan 0.000 0.439 189 I N 2.361 122.983 120.570 0.087 0.000 2.142 189 I HA -0.252 3.920 4.170 0.004 0.000 0.240 189 I C 2.557 178.689 176.117 0.025 0.000 1.078 189 I CA 1.509 62.850 61.300 0.067 0.000 1.343 189 I CB -1.050 36.962 38.000 0.020 0.000 1.046 189 I HN 0.234 nan 8.210 nan 0.000 0.405 190 K N 1.329 121.723 120.400 -0.010 0.000 2.020 190 K HA -0.209 4.113 4.320 0.004 0.000 0.212 190 K C 2.240 178.807 176.600 -0.055 0.000 1.050 190 K CA 2.069 58.325 56.287 -0.051 0.000 0.929 190 K CB -0.160 32.320 32.500 -0.033 0.000 0.714 190 K HN 0.230 nan 8.250 nan 0.000 0.443 191 A N 0.349 123.166 122.820 -0.005 0.000 1.883 191 A HA -0.224 4.098 4.320 0.004 0.000 0.217 191 A C 2.147 179.743 177.584 0.020 0.000 1.186 191 A CA 1.728 53.768 52.037 0.005 0.000 0.624 191 A CB -1.088 17.929 19.000 0.029 0.000 0.822 191 A HN 0.644 nan 8.150 nan 0.000 0.444 192 Y N -0.020 120.239 120.300 -0.069 0.000 2.181 192 Y HA -0.169 4.384 4.550 0.004 0.000 0.288 192 Y C 2.254 178.051 175.900 -0.171 0.000 1.146 192 Y CA 2.029 60.100 58.100 -0.048 0.000 1.164 192 Y CB -0.375 38.086 38.460 0.001 0.000 0.982 192 Y HN 0.296 nan 8.280 nan 0.000 0.515 193 M N -0.372 118.932 119.600 -0.492 0.000 2.374 193 M HA -0.158 4.324 4.480 0.004 0.000 0.264 193 M C 1.462 177.333 176.300 -0.715 0.000 1.067 193 M CA 1.596 56.241 55.300 -1.092 0.000 1.103 193 M CB -0.064 32.080 32.600 -0.759 0.000 1.402 193 M HN 0.277 nan 8.290 nan 0.000 0.444 194 E N -0.388 119.605 120.200 -0.346 0.000 2.447 194 E HA 0.009 4.361 4.350 0.004 0.000 0.195 194 E C 0.907 177.437 176.600 -0.116 0.000 1.028 194 E CA -0.003 56.286 56.400 -0.184 0.000 0.876 194 E CB 0.312 29.948 29.700 -0.108 0.000 0.885 194 E HN 0.394 nan 8.360 nan 0.000 0.500 195 S N 0.663 116.287 115.700 -0.127 0.000 2.606 195 S HA 0.032 4.504 4.470 0.004 0.000 0.257 195 S C 1.056 175.652 174.600 -0.007 0.000 1.327 195 S CA -0.428 57.745 58.200 -0.044 0.000 0.984 195 S CB 0.955 64.155 63.200 0.001 0.000 0.941 195 S HN -0.064 nan 8.310 nan 0.000 0.576 196 E N 0.686 120.898 120.200 0.021 0.000 2.318 196 E HA -0.011 4.341 4.350 0.004 0.000 0.193 196 E C 1.234 177.865 176.600 0.051 0.000 0.998 196 E CA 0.669 57.091 56.400 0.037 0.000 0.859 196 E CB -0.197 29.519 29.700 0.027 0.000 0.812 196 E HN 0.895 nan 8.360 nan 0.000 0.492 197 K N 0.213 120.650 120.400 0.062 0.000 2.551 197 K HA 0.104 4.427 4.320 0.004 0.000 0.204 197 K C 0.054 176.711 176.600 0.095 0.000 1.033 197 K CA -0.230 56.113 56.287 0.093 0.000 1.187 197 K CB -0.509 32.071 32.500 0.134 0.000 0.900 197 K HN -0.105 nan 8.250 nan 0.000 0.499 198 F N 1.862 121.702 119.950 -0.184 0.000 2.410 198 F HA 0.397 4.926 4.527 0.003 0.000 0.349 198 F C -0.456 175.289 175.800 -0.091 0.000 1.117 198 F CA -1.262 56.549 58.000 -0.315 0.000 1.104 198 F CB 0.724 39.445 39.000 -0.464 0.000 1.122 198 F HN -0.122 nan 8.300 nan 0.000 0.483 199 I N 6.860 126.994 120.570 -0.726 0.000 2.331 199 I HA 0.249 4.421 4.170 0.004 0.000 0.292 199 I C 0.303 175.857 176.117 -0.938 0.000 0.998 199 I CA -0.187 60.780 61.300 -0.554 0.000 1.267 199 I CB 1.772 39.617 38.000 -0.257 0.000 1.386 199 I HN 0.714 nan 8.210 nan 0.000 0.476 200 K N 6.036 126.173 120.400 -0.438 0.000 2.462 200 K HA 0.169 4.491 4.320 0.004 0.000 0.201 200 K C -0.249 176.382 176.600 0.052 0.000 1.268 200 K CA -0.054 56.132 56.287 -0.169 0.000 0.933 200 K CB 0.806 33.427 32.500 0.202 0.000 1.162 200 K HN 0.584 nan 8.250 nan 0.000 0.527 201 W N 2.561 123.758 121.300 -0.172 0.000 3.032 201 W HA 0.449 5.112 4.660 0.005 0.000 0.335 201 W C -2.767 173.648 176.519 -0.172 0.000 1.154 201 W CA -2.008 55.224 57.345 -0.189 0.000 1.204 201 W CB 1.779 31.155 29.460 -0.140 0.000 1.416 201 W HN -0.136 nan 8.180 nan 0.000 0.521 202 P HA 0.140 nan 4.420 nan 0.000 0.278 202 P C 0.467 177.066 177.300 -1.167 0.000 1.266 202 P CA -0.265 61.869 63.100 -1.611 0.000 0.807 202 P CB 1.629 32.616 31.700 -1.188 0.000 1.094 203 L N -0.098 120.311 121.223 -1.357 0.000 2.034 203 L HA 0.075 4.417 4.340 0.004 0.000 0.203 203 L C 1.391 177.978 176.870 -0.471 0.000 1.074 203 L CA 1.752 56.154 54.840 -0.731 0.000 0.748 203 L CB -1.447 40.258 42.059 -0.589 0.000 0.905 203 L HN 0.402 nan 8.230 nan 0.000 0.439 204 N N -0.943 117.444 118.700 -0.523 0.000 2.643 204 N HA 0.214 4.956 4.740 0.004 0.000 0.305 204 N C 0.069 175.254 175.510 -0.541 0.000 1.283 204 N CA -0.124 52.710 53.050 -0.360 0.000 0.946 204 N CB 0.408 38.701 38.487 -0.324 0.000 1.149 204 N HN 0.087 nan 8.380 nan 0.000 0.600 205 S N -0.427 115.027 115.700 -0.409 0.000 2.584 205 S HA 0.065 4.537 4.470 0.004 0.000 0.270 205 S C 1.294 175.574 174.600 -0.533 0.000 1.346 205 S CA -0.640 57.189 58.200 -0.619 0.000 1.018 205 S CB 0.346 63.301 63.200 -0.408 0.000 0.899 205 S HN 0.558 nan 8.310 nan 0.000 0.542 206 W N 0.782 121.902 121.300 -0.301 0.000 2.331 206 W HA -0.113 4.550 4.660 0.005 0.000 0.291 206 W C 1.894 178.274 176.519 -0.233 0.000 1.214 206 W CA 0.327 57.529 57.345 -0.238 0.000 1.228 206 W CB -0.564 28.788 29.460 -0.180 0.000 1.135 206 W HN 0.715 nan 8.180 nan 0.000 0.537 207 I N 0.508 121.069 120.570 -0.015 0.000 3.564 207 I HA 0.078 4.250 4.170 0.004 0.000 0.294 207 I C 1.136 177.121 176.117 -0.220 0.000 1.289 207 I CA -0.080 61.175 61.300 -0.074 0.000 1.325 207 I CB -0.470 37.512 38.000 -0.031 0.000 1.039 207 I HN -0.295 nan 8.210 nan 0.000 0.474 208 A N -0.143 122.426 122.820 -0.418 0.000 2.407 208 A HA 0.180 4.503 4.320 0.004 0.000 0.248 208 A C 1.376 178.676 177.584 -0.473 0.000 1.082 208 A CA 0.124 51.740 52.037 -0.702 0.000 0.785 208 A CB 0.536 18.908 19.000 -1.046 0.000 1.020 208 A HN 0.374 nan 8.150 nan 0.000 0.489 209 S N 0.119 115.535 115.700 -0.473 0.000 2.428 209 S HA 0.078 4.550 4.470 0.004 0.000 0.230 209 S C -0.007 174.260 174.600 -0.555 0.000 1.014 209 S CA 0.997 58.963 58.200 -0.390 0.000 0.957 209 S CB -0.235 62.798 63.200 -0.278 0.000 0.784 209 S HN 0.619 nan 8.310 nan 0.000 0.499 210 F N -0.449 118.971 119.950 -0.884 0.000 2.578 210 F HA 0.566 5.095 4.527 0.003 0.000 0.311 210 F C 0.646 176.124 175.800 -0.537 0.000 1.094 210 F CA 0.102 57.652 58.000 -0.750 0.000 0.923 210 F CB 1.619 39.949 39.000 -1.117 0.000 1.230 210 F HN 0.125 nan 8.300 nan 0.000 0.450 211 G N 2.456 110.738 108.800 -0.863 0.000 2.157 211 G HA2 -0.076 3.887 3.960 0.004 0.000 0.248 211 G HA3 -0.076 3.887 3.960 0.004 0.000 0.248 211 G C 0.205 174.611 174.900 -0.824 0.000 0.979 211 G CA 0.125 44.779 45.100 -0.743 0.000 0.650 211 G HN 1.355 nan 8.290 nan 0.000 0.529 212 G N -1.263 107.229 108.800 -0.514 0.000 3.008 212 G HA2 0.914 4.876 3.960 0.004 0.000 0.181 212 G HA3 0.914 4.876 3.960 0.004 0.000 0.181 212 G C 1.011 175.926 174.900 0.026 0.000 1.309 212 G CA 0.851 45.719 45.100 -0.387 0.000 1.009 212 G HN 1.998 nan 8.290 nan 0.000 0.584 213 G N -0.958 107.895 108.800 0.088 0.000 2.750 213 G HA2 -0.205 3.757 3.960 0.004 0.000 0.228 213 G HA3 -0.205 3.757 3.960 0.004 0.000 0.228 213 G C 0.447 175.565 174.900 0.363 0.000 1.367 213 G CA 0.492 45.712 45.100 0.201 0.000 0.871 213 G HN 0.522 nan 8.290 nan 0.000 0.560 214 D N 0.523 121.061 120.400 0.230 0.000 2.123 214 D HA 0.309 4.951 4.640 0.004 0.000 0.200 214 D C 1.393 177.791 176.300 0.163 0.000 0.976 214 D CA 2.182 56.307 54.000 0.207 0.000 0.831 214 D CB 0.049 40.895 40.800 0.077 0.000 0.974 214 D HN 1.139 nan 8.370 nan 0.000 0.469 215 A N -0.330 122.401 122.820 -0.149 0.000 2.588 215 A HA 0.651 4.973 4.320 0.004 0.000 0.290 215 A C -1.124 175.606 177.584 -1.423 0.000 1.136 215 A CA -0.219 51.334 52.037 -0.806 0.000 0.681 215 A CB 1.004 19.758 19.000 -0.410 0.000 1.282 215 A HN 0.073 nan 8.150 nan 0.000 0.421 216 A N 0.695 122.372 122.820 -1.905 0.000 2.425 216 A HA 0.535 4.857 4.320 0.004 0.000 0.242 216 A C -1.058 176.138 177.584 -0.647 0.000 1.077 216 A CA -0.472 50.543 52.037 -1.703 0.000 0.781 216 A CB -0.799 17.577 19.000 -1.040 0.000 1.020 216 A HN 0.575 nan 8.150 nan 0.000 0.494 217 P HA -0.165 nan 4.420 nan 0.000 0.219 217 P C 0.888 178.141 177.300 -0.078 0.000 1.161 217 P CA 2.447 65.489 63.100 -0.098 0.000 0.909 217 P CB -0.369 31.386 31.700 0.092 0.000 0.793 218 A N 0.000 122.785 122.820 -0.058 0.000 2.254 218 A HA 0.000 4.322 4.320 0.004 0.000 0.244 218 A CA 0.000 52.012 52.037 -0.042 0.000 0.836 218 A CB 0.000 18.945 19.000 -0.092 0.000 0.831 218 A HN 0.000 nan 8.150 nan 0.000 0.486