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 3eb9_1_B DATA FIRST_RESID 2 DATA SEQUENCE SFKPTISVHA TPQELSAAGC RKIVEIIEAS GSQQWPLSIA LAGGSTPKMT DATA SEQUENCE YARLHDEHLN LLREKRALRF FMGDERMVPA DSTDSNYNMA REVLLHDIPD DATA SEQUENCE DLVFPFDTSA VTPSAEATSA DAMRVAEAYG KQLASLLPLK SVGEAGPKVP DATA SEQUENCE VFDVVLLGLG SDGHTASIFP GSQAEKETDG KVVVSVGFPS ETMKPKVWRV DATA SEQUENCE TLSPATIMQA RNVIVLATGA EKKWVVDGIL ADTAHKAPVA RFLRGCEGNV DATA SEQUENCE SFLLDKEIAE NLA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.687 174.600 0.145 0.000 1.055 2 S CA 0.000 58.257 58.200 0.096 0.000 1.107 2 S CB 0.000 63.254 63.200 0.089 0.000 0.593 3 F N 2.728 122.693 119.950 0.025 0.000 2.506 3 F HA 0.419 4.959 4.527 0.022 0.000 0.369 3 F C 0.182 176.001 175.800 0.031 0.000 1.114 3 F CA 0.586 58.606 58.000 0.033 0.000 1.121 3 F CB -0.038 38.984 39.000 0.037 0.000 1.104 3 F HN 0.317 nan 8.300 nan 0.000 0.564 4 K N 8.444 128.658 120.400 -0.311 0.000 2.687 4 K HA 0.284 4.616 4.320 0.020 0.000 0.197 4 K C -2.365 174.003 176.600 -0.387 0.000 1.049 4 K CA -1.732 54.339 56.287 -0.360 0.000 1.030 4 K CB 0.842 33.257 32.500 -0.143 0.000 1.261 4 K HN 0.404 nan 8.250 nan 0.000 0.565 5 P HA 0.113 nan 4.420 nan 0.000 0.276 5 P C -0.512 176.738 177.300 -0.084 0.000 1.252 5 P CA -0.334 62.623 63.100 -0.237 0.000 0.802 5 P CB 0.809 32.485 31.700 -0.040 0.000 1.035 6 T N 1.629 116.189 114.554 0.010 0.000 2.817 6 T HA 0.475 4.837 4.350 0.020 0.000 0.293 6 T C 0.388 175.140 174.700 0.087 0.000 0.964 6 T CA -0.035 62.077 62.100 0.021 0.000 1.085 6 T CB -0.098 68.784 68.868 0.023 0.000 0.921 6 T HN 0.211 nan 8.240 nan 0.000 0.502 7 I N 2.777 123.372 120.570 0.041 0.000 2.465 7 I HA 0.426 4.608 4.170 0.020 0.000 0.291 7 I C -0.053 176.069 176.117 0.008 0.000 1.014 7 I CA -0.711 60.621 61.300 0.054 0.000 1.093 7 I CB 2.046 40.026 38.000 -0.034 0.000 1.267 7 I HN 0.601 nan 8.210 nan 0.000 0.431 8 S N 4.827 120.539 115.700 0.021 0.000 2.526 8 S HA 0.791 5.273 4.470 0.020 0.000 0.293 8 S C -0.706 173.744 174.600 -0.250 0.000 1.092 8 S CA -0.840 57.296 58.200 -0.107 0.000 0.980 8 S CB 2.156 65.350 63.200 -0.009 0.000 1.048 8 S HN 0.258 nan 8.310 nan 0.000 0.483 9 V N 3.529 123.179 119.914 -0.439 0.000 2.513 9 V HA 0.540 4.671 4.120 0.020 0.000 0.299 9 V C -0.623 175.111 176.094 -0.601 0.000 1.035 9 V CA -0.532 61.560 62.300 -0.347 0.000 0.889 9 V CB 1.309 33.035 31.823 -0.162 0.000 0.988 9 V HN 0.937 nan 8.190 nan 0.000 0.440 10 H N 2.904 121.974 119.070 -0.001 0.000 2.667 10 H HA 0.463 5.028 4.556 0.016 0.000 0.353 10 H C 0.421 175.748 175.328 -0.002 0.000 1.072 10 H CA -0.382 55.666 56.048 -0.001 0.000 1.214 10 H CB 2.359 32.121 29.762 0.000 0.000 1.600 10 H HN 0.669 nan 8.280 nan 0.000 0.527 11 A N 2.295 125.170 122.820 0.093 0.000 2.238 11 A HA 0.101 4.433 4.320 0.020 0.000 0.208 11 A C 0.792 178.406 177.584 0.049 0.000 1.177 11 A CA 0.687 52.754 52.037 0.050 0.000 0.804 11 A CB 0.298 19.314 19.000 0.027 0.000 0.823 11 A HN 0.529 nan 8.150 nan 0.000 0.482 12 T N -2.209 112.384 114.554 0.065 0.000 2.932 12 T HA 0.448 4.810 4.350 0.020 0.000 0.318 12 T C -2.531 172.183 174.700 0.025 0.000 1.265 12 T CA -0.982 61.140 62.100 0.037 0.000 1.036 12 T CB 1.796 70.681 68.868 0.029 0.000 1.209 12 T HN -0.170 nan 8.240 nan 0.000 0.484 13 P HA -0.099 nan 4.420 nan 0.000 0.215 13 P C 1.221 178.503 177.300 -0.029 0.000 1.153 13 P CA 1.286 64.376 63.100 -0.015 0.000 0.853 13 P CB 0.242 31.933 31.700 -0.015 0.000 0.788 14 Q N -0.176 119.614 119.800 -0.015 0.000 2.061 14 Q HA -0.183 4.169 4.340 0.020 0.000 0.204 14 Q C 2.121 178.105 176.000 -0.026 0.000 0.984 14 Q CA 1.580 57.373 55.803 -0.015 0.000 0.846 14 Q CB -0.955 27.783 28.738 -0.001 0.000 0.902 14 Q HN 0.421 nan 8.270 nan 0.000 0.421 15 E N 0.240 120.433 120.200 -0.012 0.000 2.031 15 E HA -0.185 4.177 4.350 0.020 0.000 0.193 15 E C 2.035 178.538 176.600 -0.161 0.000 0.994 15 E CA 0.957 57.351 56.400 -0.009 0.000 0.800 15 E CB -0.269 29.481 29.700 0.084 0.000 0.752 15 E HN 0.284 nan 8.360 nan 0.000 0.447 16 L N 1.238 122.342 121.223 -0.199 0.000 2.012 16 L HA -0.244 4.108 4.340 0.020 0.000 0.210 16 L C 2.693 179.383 176.870 -0.300 0.000 1.073 16 L CA 1.884 56.474 54.840 -0.416 0.000 0.748 16 L CB -0.337 41.614 42.059 -0.180 0.000 0.891 16 L HN 0.163 nan 8.230 nan 0.000 0.431 17 S N -0.501 115.103 115.700 -0.161 0.000 2.399 17 S HA -0.166 4.316 4.470 0.020 0.000 0.231 17 S C 2.060 176.610 174.600 -0.082 0.000 1.022 17 S CA 0.864 58.997 58.200 -0.111 0.000 0.983 17 S CB -0.599 62.558 63.200 -0.071 0.000 0.803 17 S HN 0.493 nan 8.310 nan 0.000 0.480 18 A N 2.021 124.794 122.820 -0.078 0.000 1.898 18 A HA 0.338 4.670 4.320 0.020 0.000 0.216 18 A C 2.568 180.120 177.584 -0.053 0.000 1.181 18 A CA 1.690 53.707 52.037 -0.032 0.000 0.620 18 A CB -1.487 17.506 19.000 -0.013 0.000 0.819 18 A HN 0.918 nan 8.150 nan 0.000 0.442 19 A N -0.439 122.292 122.820 -0.147 0.000 1.933 19 A HA 0.144 4.476 4.320 0.020 0.000 0.218 19 A C 2.380 179.909 177.584 -0.092 0.000 1.175 19 A CA 1.899 53.852 52.037 -0.139 0.000 0.628 19 A CB -1.326 17.441 19.000 -0.390 0.000 0.814 19 A HN 0.676 nan 8.150 nan 0.000 0.444 20 G N -0.596 108.136 108.800 -0.113 0.000 2.433 20 G HA2 -0.268 3.704 3.960 0.020 0.000 0.216 20 G HA3 -0.268 3.704 3.960 0.020 0.000 0.216 20 G C 1.616 176.493 174.900 -0.037 0.000 1.186 20 G CA 1.358 46.418 45.100 -0.067 0.000 0.779 20 G HN 0.536 nan 8.290 nan 0.000 0.543 21 C N -0.121 119.162 119.300 -0.028 0.000 2.413 21 C HA 0.042 4.514 4.460 0.020 0.000 0.276 21 C C 2.799 177.728 174.990 -0.102 0.000 1.248 21 C CA 0.723 59.716 59.018 -0.042 0.000 1.742 21 C CB -1.004 26.749 27.740 0.022 0.000 2.017 21 C HN 0.456 nan 8.230 nan 0.000 0.481 22 R N 1.120 121.590 120.500 -0.050 0.000 2.073 22 R HA -0.176 4.176 4.340 0.020 0.000 0.234 22 R C 2.256 178.530 176.300 -0.043 0.000 1.134 22 R CA 1.808 57.884 56.100 -0.040 0.000 0.952 22 R CB -0.265 30.039 30.300 0.007 0.000 0.850 22 R HN 0.418 nan 8.270 nan 0.000 0.433 23 K N 0.604 120.987 120.400 -0.029 0.000 2.097 23 K HA -0.098 4.234 4.320 0.020 0.000 0.206 23 K C 1.853 178.433 176.600 -0.033 0.000 1.049 23 K CA 1.347 57.623 56.287 -0.019 0.000 0.933 23 K CB -0.130 32.365 32.500 -0.009 0.000 0.717 23 K HN 0.171 nan 8.250 nan 0.000 0.442 24 I N -0.373 120.165 120.570 -0.053 0.000 2.202 24 I HA -0.241 3.941 4.170 0.020 0.000 0.242 24 I C 1.971 178.026 176.117 -0.103 0.000 1.091 24 I CA 0.810 62.070 61.300 -0.067 0.000 1.368 24 I CB -0.217 37.748 38.000 -0.058 0.000 1.058 24 I HN -0.058 nan 8.210 nan 0.000 0.410 25 V N 0.961 120.781 119.914 -0.156 0.000 2.332 25 V HA -0.299 3.833 4.120 0.020 0.000 0.248 25 V C 2.335 178.389 176.094 -0.066 0.000 1.055 25 V CA 1.993 64.185 62.300 -0.180 0.000 1.038 25 V CB -0.769 30.861 31.823 -0.322 0.000 0.651 25 V HN 0.454 nan 8.190 nan 0.000 0.450 26 E N -0.164 120.014 120.200 -0.037 0.000 2.110 26 E HA -0.189 4.173 4.350 0.020 0.000 0.193 26 E C 2.146 178.760 176.600 0.024 0.000 0.988 26 E CA 1.454 57.857 56.400 0.006 0.000 0.804 26 E CB -0.211 29.494 29.700 0.009 0.000 0.745 26 E HN 0.573 nan 8.360 nan 0.000 0.458 27 I N 0.716 121.291 120.570 0.008 0.000 2.315 27 I HA -0.237 3.945 4.170 0.020 0.000 0.248 27 I C 2.253 178.408 176.117 0.063 0.000 1.117 27 I CA 0.825 62.141 61.300 0.027 0.000 1.404 27 I CB -0.090 37.915 38.000 0.008 0.000 1.071 27 I HN 0.100 nan 8.210 nan 0.000 0.419 28 I N 0.656 121.243 120.570 0.027 0.000 2.142 28 I HA -0.281 3.901 4.170 0.020 0.000 0.240 28 I C 2.402 178.711 176.117 0.320 0.000 1.078 28 I CA 1.626 62.960 61.300 0.056 0.000 1.343 28 I CB -0.267 37.616 38.000 -0.196 0.000 1.046 28 I HN 0.215 nan 8.210 nan 0.000 0.405 29 E N 0.676 121.001 120.200 0.208 0.000 2.150 29 E HA -0.165 4.197 4.350 0.020 0.000 0.193 29 E C 2.252 178.950 176.600 0.162 0.000 0.985 29 E CA 1.118 57.655 56.400 0.229 0.000 0.814 29 E CB -0.155 29.634 29.700 0.148 0.000 0.752 29 E HN 0.512 nan 8.360 nan 0.000 0.466 30 A N 1.285 124.177 122.820 0.121 0.000 1.929 30 A HA -0.032 4.300 4.320 0.020 0.000 0.216 30 A C 1.412 179.046 177.584 0.085 0.000 1.176 30 A CA 0.462 52.548 52.037 0.081 0.000 0.628 30 A CB 0.021 19.056 19.000 0.058 0.000 0.816 30 A HN 0.105 nan 8.150 nan 0.000 0.444 31 S N 0.266 116.048 115.700 0.136 0.000 2.545 31 S HA 0.489 4.971 4.470 0.020 0.000 0.275 31 S C 0.593 175.253 174.600 0.101 0.000 1.299 31 S CA -0.338 57.939 58.200 0.127 0.000 1.048 31 S CB 1.298 64.612 63.200 0.189 0.000 0.938 31 S HN 0.609 nan 8.310 nan 0.000 0.496 32 G N 1.103 109.866 108.800 -0.060 0.000 2.606 32 G HA2 0.290 4.262 3.960 0.020 0.000 0.252 32 G HA3 0.290 4.262 3.960 0.020 0.000 0.252 32 G C 1.019 175.479 174.900 -0.733 0.000 1.206 32 G CA -0.289 44.653 45.100 -0.262 0.000 0.861 32 G HN 0.797 nan 8.290 nan 0.000 0.561 33 S N -0.254 114.719 115.700 -1.213 0.000 2.465 33 S HA -0.153 4.329 4.470 0.020 0.000 0.241 33 S C 1.800 175.870 174.600 -0.884 0.000 1.000 33 S CA 1.131 58.100 58.200 -2.051 0.000 0.964 33 S CB -0.107 62.208 63.200 -1.475 0.000 0.763 33 S HN 0.531 nan 8.310 nan 0.000 0.512 34 Q N 0.591 120.087 119.800 -0.505 0.000 2.291 34 Q HA 0.066 4.418 4.340 0.020 0.000 0.205 34 Q C 1.440 177.353 176.000 -0.146 0.000 0.970 34 Q CA 1.185 56.841 55.803 -0.245 0.000 0.876 34 Q CB -0.250 28.387 28.738 -0.169 0.000 0.935 34 Q HN 0.640 nan 8.270 nan 0.000 0.455 35 Q N -1.463 118.251 119.800 -0.144 0.000 2.247 35 Q HA 0.042 4.394 4.340 0.020 0.000 0.211 35 Q C -0.809 175.306 176.000 0.193 0.000 0.861 35 Q CA -0.194 55.622 55.803 0.021 0.000 0.949 35 Q CB 0.486 29.249 28.738 0.041 0.000 1.115 35 Q HN 0.135 nan 8.270 nan 0.000 0.507 36 W N 2.147 123.440 121.300 -0.012 0.000 2.184 36 W HA 0.327 4.994 4.660 0.012 0.000 0.338 36 W C -1.892 174.623 176.519 -0.006 0.000 1.257 36 W CA -2.741 54.597 57.345 -0.012 0.000 1.243 36 W CB -0.487 28.969 29.460 -0.007 0.000 1.122 36 W HN -0.016 nan 8.180 nan 0.000 0.585 37 P HA 0.292 nan 4.420 nan 0.000 0.282 37 P C -0.513 176.844 177.300 0.094 0.000 1.249 37 P CA -0.302 62.883 63.100 0.142 0.000 0.806 37 P CB 1.224 32.959 31.700 0.058 0.000 0.984 38 L N 1.413 122.644 121.223 0.012 0.000 2.418 38 L HA 0.264 4.616 4.340 0.020 0.000 0.265 38 L C 1.112 177.980 176.870 -0.003 0.000 1.143 38 L CA -0.485 54.364 54.840 0.016 0.000 0.809 38 L CB 0.690 42.736 42.059 -0.021 0.000 1.124 38 L HN 0.476 nan 8.230 nan 0.000 0.456 39 S N 2.937 118.676 115.700 0.064 0.000 2.499 39 S HA 0.629 5.111 4.470 0.020 0.000 0.279 39 S C -0.575 174.189 174.600 0.273 0.000 1.219 39 S CA -0.726 57.602 58.200 0.213 0.000 1.062 39 S CB 1.560 64.815 63.200 0.091 0.000 0.978 39 S HN 0.571 nan 8.310 nan 0.000 0.489 40 I N 2.137 122.887 120.570 0.300 0.000 2.582 40 I HA 0.686 4.868 4.170 0.020 0.000 0.292 40 I C -0.784 175.483 176.117 0.250 0.000 1.066 40 I CA -1.100 60.302 61.300 0.170 0.000 1.053 40 I CB 1.798 39.757 38.000 -0.068 0.000 1.241 40 I HN 0.890 nan 8.210 nan 0.000 0.421 41 A N 8.422 131.238 122.820 -0.006 0.000 2.249 41 A HA 0.629 4.961 4.320 0.020 0.000 0.314 41 A C -0.701 176.895 177.584 0.021 0.000 1.290 41 A CA -0.580 51.385 52.037 -0.121 0.000 0.893 41 A CB 0.415 18.995 19.000 -0.700 0.000 1.165 41 A HN 0.723 nan 8.150 nan 0.000 0.530 42 L N 1.826 123.127 121.223 0.130 0.000 2.418 42 L HA 0.573 4.925 4.340 0.020 0.000 0.265 42 L C 0.796 177.781 176.870 0.191 0.000 1.143 42 L CA -0.338 54.602 54.840 0.166 0.000 0.809 42 L CB 1.255 43.363 42.059 0.083 0.000 1.124 42 L HN 0.747 nan 8.230 nan 0.000 0.456 43 A N 1.062 124.045 122.820 0.273 0.000 2.337 43 A HA 0.766 5.098 4.320 0.020 0.000 0.331 43 A C 0.139 177.863 177.584 0.234 0.000 1.137 43 A CA -0.099 52.052 52.037 0.189 0.000 0.807 43 A CB 1.325 20.385 19.000 0.099 0.000 1.250 43 A HN 0.772 nan 8.150 nan 0.000 0.468 44 G N -0.728 108.165 108.800 0.155 0.000 2.510 44 G HA2 0.672 4.644 3.960 0.020 0.000 0.280 44 G HA3 0.672 4.644 3.960 0.020 0.000 0.280 44 G C 0.522 175.460 174.900 0.064 0.000 1.386 44 G CA -0.024 45.157 45.100 0.135 0.000 1.047 44 G HN 2.321 nan 8.290 nan 0.000 0.527 45 G N -2.176 106.648 108.800 0.040 0.000 2.662 45 G HA2 0.210 4.182 3.960 0.020 0.000 0.686 45 G HA3 0.210 4.182 3.960 0.020 0.000 0.686 45 G C 0.965 175.841 174.900 -0.040 0.000 1.271 45 G CA 0.613 45.713 45.100 0.001 0.000 0.816 45 G HN 1.832 nan 8.290 nan 0.000 0.608 46 S N -1.013 114.662 115.700 -0.042 0.000 2.406 46 S HA -0.067 4.415 4.470 0.020 0.000 0.228 46 S C 2.246 176.787 174.600 -0.100 0.000 1.020 46 S CA 2.479 60.644 58.200 -0.059 0.000 0.965 46 S CB -0.362 62.816 63.200 -0.036 0.000 0.798 46 S HN 1.196 nan 8.310 nan 0.000 0.488 47 T N 3.368 117.859 114.554 -0.104 0.000 2.701 47 T HA 0.062 4.424 4.350 0.020 0.000 0.263 47 T C -0.582 173.981 174.700 -0.228 0.000 1.040 47 T CA 1.398 63.421 62.100 -0.129 0.000 1.147 47 T CB -1.435 67.377 68.868 -0.094 0.000 0.865 47 T HN 0.382 nan 8.240 nan 0.000 0.426 48 P HA -0.073 nan 4.420 nan 0.000 0.216 48 P C 1.468 178.151 177.300 -1.028 0.000 1.150 48 P CA 1.075 63.803 63.100 -0.619 0.000 0.837 48 P CB -0.032 31.390 31.700 -0.462 0.000 0.786 49 K N -0.267 119.791 120.400 -0.570 0.000 2.074 49 K HA -0.165 4.167 4.320 0.020 0.000 0.209 49 K C 1.929 178.390 176.600 -0.232 0.000 1.048 49 K CA 1.802 57.891 56.287 -0.330 0.000 0.926 49 K CB -0.472 31.967 32.500 -0.102 0.000 0.713 49 K HN 0.079 nan 8.250 nan 0.000 0.444 50 M N 0.049 119.530 119.600 -0.197 0.000 2.213 50 M HA -0.125 4.367 4.480 0.020 0.000 0.263 50 M C 2.025 178.265 176.300 -0.099 0.000 1.062 50 M CA 1.511 56.744 55.300 -0.111 0.000 1.105 50 M CB -0.172 32.374 32.600 -0.090 0.000 1.385 50 M HN 0.166 nan 8.290 nan 0.000 0.417 51 T N -0.280 114.158 114.554 -0.193 0.000 2.777 51 T HA -0.125 4.237 4.350 0.020 0.000 0.266 51 T C 1.471 176.218 174.700 0.078 0.000 1.040 51 T CA 1.222 63.265 62.100 -0.094 0.000 1.141 51 T CB -0.236 68.546 68.868 -0.142 0.000 0.868 51 T HN 0.266 nan 8.240 nan 0.000 0.444 52 Y N 1.601 121.912 120.300 0.019 0.000 2.181 52 Y HA 0.093 4.654 4.550 0.018 0.000 0.288 52 Y C 2.753 178.670 175.900 0.029 0.000 1.146 52 Y CA -0.084 58.029 58.100 0.022 0.000 1.164 52 Y CB -1.514 36.938 38.460 -0.013 0.000 0.982 52 Y HN 0.196 nan 8.280 nan 0.000 0.515 53 A N 0.207 123.119 122.820 0.153 0.000 1.940 53 A HA -0.249 4.083 4.320 0.020 0.000 0.219 53 A C 2.419 180.094 177.584 0.151 0.000 1.176 53 A CA 2.008 54.103 52.037 0.097 0.000 0.631 53 A CB -0.736 18.285 19.000 0.034 0.000 0.814 53 A HN 0.419 nan 8.150 nan 0.000 0.446 54 R N -0.534 120.041 120.500 0.126 0.000 2.075 54 R HA 0.030 4.382 4.340 0.020 0.000 0.232 54 R C 1.983 178.398 176.300 0.192 0.000 1.126 54 R CA 1.192 57.371 56.100 0.131 0.000 0.963 54 R CB -0.388 29.969 30.300 0.095 0.000 0.858 54 R HN 0.512 nan 8.270 nan 0.000 0.435 55 L N -0.053 121.299 121.223 0.216 0.000 2.042 55 L HA -0.259 4.093 4.340 0.020 0.000 0.210 55 L C 2.781 179.771 176.870 0.200 0.000 1.076 55 L CA 1.658 56.642 54.840 0.240 0.000 0.749 55 L CB -0.746 41.434 42.059 0.203 0.000 0.893 55 L HN 0.452 nan 8.230 nan 0.000 0.432 56 H N 0.121 119.231 119.070 0.068 0.000 2.357 56 H HA -0.163 4.405 4.556 0.020 0.000 0.301 56 H C 1.469 176.806 175.328 0.015 0.000 1.082 56 H CA 1.881 57.935 56.048 0.010 0.000 1.342 56 H CB 0.221 29.974 29.762 -0.015 0.000 1.389 56 H HN 0.339 nan 8.280 nan 0.000 0.511 57 D N 0.230 120.684 120.400 0.089 0.000 2.162 57 D HA -0.065 4.587 4.640 0.020 0.000 0.203 57 D C 1.838 178.095 176.300 -0.072 0.000 0.967 57 D CA 1.009 55.016 54.000 0.011 0.000 0.840 57 D CB 0.019 40.878 40.800 0.099 0.000 0.972 57 D HN 0.628 nan 8.370 nan 0.000 0.482 58 E N -1.001 119.160 120.200 -0.065 0.000 2.413 58 E HA 0.076 4.438 4.350 0.020 0.000 0.203 58 E C 0.615 176.939 176.600 -0.461 0.000 0.957 58 E CA 0.261 56.515 56.400 -0.243 0.000 0.950 58 E CB 0.603 30.151 29.700 -0.253 0.000 0.957 58 E HN 0.325 nan 8.360 nan 0.000 0.497 59 H N -0.133 118.924 119.070 -0.022 0.000 2.665 59 H HA 0.114 4.678 4.556 0.014 0.000 0.248 59 H C 1.213 176.518 175.328 -0.038 0.000 1.175 59 H CA -0.146 55.888 56.048 -0.023 0.000 0.952 59 H CB 0.889 30.645 29.762 -0.009 0.000 1.883 59 H HN 0.051 nan 8.280 nan 0.000 0.623 60 L N 1.687 122.905 121.223 -0.008 0.000 2.079 60 L HA -0.182 4.170 4.340 0.020 0.000 0.210 60 L C 2.036 178.897 176.870 -0.016 0.000 1.081 60 L CA 1.787 56.601 54.840 -0.043 0.000 0.752 60 L CB -0.578 41.395 42.059 -0.144 0.000 0.896 60 L HN 0.200 nan 8.230 nan 0.000 0.433 61 N N -0.670 118.021 118.700 -0.015 0.000 2.094 61 N HA -0.255 4.497 4.740 0.020 0.000 0.191 61 N C 1.965 177.485 175.510 0.017 0.000 1.023 61 N CA 1.881 54.933 53.050 0.004 0.000 0.857 61 N CB -0.392 38.099 38.487 0.006 0.000 1.013 61 N HN 0.480 nan 8.380 nan 0.000 0.426 62 L N -0.085 121.151 121.223 0.022 0.000 2.042 62 L HA -0.138 4.214 4.340 0.020 0.000 0.210 62 L C 1.789 178.598 176.870 -0.103 0.000 1.076 62 L CA 1.216 56.031 54.840 -0.042 0.000 0.749 62 L CB -0.194 41.843 42.059 -0.037 0.000 0.893 62 L HN 0.348 nan 8.230 nan 0.000 0.432 63 L N -1.479 119.727 121.223 -0.029 0.000 2.249 63 L HA -0.080 4.272 4.340 0.020 0.000 0.207 63 L C 2.643 179.536 176.870 0.039 0.000 1.090 63 L CA 0.446 55.295 54.840 0.015 0.000 0.802 63 L CB -0.480 41.657 42.059 0.129 0.000 0.947 63 L HN 0.250 nan 8.230 nan 0.000 0.453 64 R N 0.917 121.429 120.500 0.021 0.000 2.056 64 R HA -0.031 4.321 4.340 0.020 0.000 0.215 64 R C 2.027 178.343 176.300 0.027 0.000 1.205 64 R CA 0.920 57.031 56.100 0.019 0.000 1.020 64 R CB 0.031 30.328 30.300 -0.005 0.000 0.911 64 R HN 0.120 nan 8.270 nan 0.000 0.451 65 E N 0.835 121.051 120.200 0.026 0.000 2.072 65 E HA -0.096 4.266 4.350 0.020 0.000 0.191 65 E C 1.896 178.538 176.600 0.069 0.000 0.985 65 E CA 1.468 57.892 56.400 0.041 0.000 0.801 65 E CB 0.167 29.889 29.700 0.036 0.000 0.750 65 E HN 0.276 nan 8.360 nan 0.000 0.452 66 K N -0.054 120.392 120.400 0.075 0.000 2.361 66 K HA 0.159 4.491 4.320 0.020 0.000 0.196 66 K C -0.045 176.637 176.600 0.137 0.000 1.039 66 K CA 0.115 56.489 56.287 0.145 0.000 1.001 66 K CB 0.385 32.992 32.500 0.178 0.000 0.795 66 K HN 0.003 nan 8.250 nan 0.000 0.495 67 R N -0.253 120.274 120.500 0.044 0.000 3.336 67 R HA -0.203 4.149 4.340 0.020 0.000 0.260 67 R C 0.891 177.169 176.300 -0.036 0.000 1.032 67 R CA 0.233 56.357 56.100 0.041 0.000 0.693 67 R CB -2.344 28.017 30.300 0.102 0.000 1.134 67 R HN 0.323 nan 8.270 nan 0.000 0.433 68 A N 0.164 122.796 122.820 -0.314 0.000 1.968 68 A HA 0.091 4.423 4.320 0.020 0.000 0.217 68 A C 0.950 178.230 177.584 -0.507 0.000 1.169 68 A CA 0.839 52.398 52.037 -0.796 0.000 0.638 68 A CB 0.286 18.532 19.000 -1.256 0.000 0.812 68 A HN 0.295 nan 8.150 nan 0.000 0.446 69 L N -1.397 119.609 121.223 -0.362 0.000 2.354 69 L HA 0.553 4.905 4.340 0.020 0.000 0.269 69 L C -0.090 176.573 176.870 -0.345 0.000 1.005 69 L CA -0.937 53.630 54.840 -0.454 0.000 0.819 69 L CB 2.071 43.591 42.059 -0.898 0.000 1.311 69 L HN 0.257 nan 8.230 nan 0.000 0.423 70 R N 1.476 121.812 120.500 -0.273 0.000 2.310 70 R HA 0.517 4.869 4.340 0.020 0.000 0.324 70 R C -1.696 174.473 176.300 -0.218 0.000 0.955 70 R CA -0.233 55.803 56.100 -0.106 0.000 0.830 70 R CB 0.677 30.985 30.300 0.013 0.000 1.154 70 R HN 0.314 nan 8.270 nan 0.000 0.458 71 F N 5.422 125.318 119.950 -0.090 0.000 2.410 71 F HA 0.446 4.985 4.527 0.020 0.000 0.349 71 F C -0.345 175.346 175.800 -0.182 0.000 1.117 71 F CA -0.156 57.812 58.000 -0.054 0.000 1.104 71 F CB 0.806 39.780 39.000 -0.043 0.000 1.122 71 F HN 0.377 nan 8.300 nan 0.000 0.483 72 F N 2.294 122.467 119.950 0.373 0.000 2.654 72 F HA 0.617 5.155 4.527 0.019 0.000 0.334 72 F C -0.232 175.711 175.800 0.240 0.000 1.078 72 F CA -1.253 56.961 58.000 0.357 0.000 0.986 72 F CB 1.321 40.559 39.000 0.398 0.000 1.362 72 F HN 0.059 nan 8.300 nan 0.000 0.498 73 M N 0.786 120.621 119.600 0.391 0.000 2.294 73 M HA 0.319 4.811 4.480 0.020 0.000 0.335 73 M C 0.935 177.368 176.300 0.222 0.000 1.079 73 M CA -0.430 55.019 55.300 0.248 0.000 0.982 73 M CB 1.038 33.791 32.600 0.255 0.000 1.651 73 M HN 0.834 nan 8.290 nan 0.000 0.437 74 G N 1.650 110.551 108.800 0.169 0.000 2.464 74 G HA2 -0.010 3.962 3.960 0.020 0.000 0.217 74 G HA3 -0.010 3.962 3.960 0.020 0.000 0.217 74 G C 0.181 175.205 174.900 0.208 0.000 1.138 74 G CA 0.424 45.581 45.100 0.094 0.000 0.793 74 G HN 0.792 nan 8.290 nan 0.000 0.539 75 D N -1.503 119.048 120.400 0.252 0.000 2.648 75 D HA 0.481 5.133 4.640 0.020 0.000 0.244 75 D C -1.641 174.712 176.300 0.088 0.000 1.244 75 D CA -0.589 53.494 54.000 0.138 0.000 0.772 75 D CB 2.229 43.065 40.800 0.060 0.000 1.379 75 D HN -0.043 nan 8.370 nan 0.000 0.428 76 E N -0.053 120.044 120.200 -0.171 0.000 2.392 76 E HA 0.515 4.877 4.350 0.020 0.000 0.279 76 E C -1.631 174.884 176.600 -0.142 0.000 0.964 76 E CA -0.549 55.773 56.400 -0.130 0.000 0.777 76 E CB 1.716 31.317 29.700 -0.164 0.000 1.249 76 E HN 0.300 nan 8.360 nan 0.000 0.449 77 R N 2.310 122.783 120.500 -0.044 0.000 2.357 77 R HA 0.390 4.742 4.340 0.020 0.000 0.296 77 R C -0.003 176.283 176.300 -0.024 0.000 1.052 77 R CA -0.260 55.820 56.100 -0.033 0.000 0.988 77 R CB 0.540 30.833 30.300 -0.011 0.000 1.025 77 R HN 0.525 nan 8.270 nan 0.000 0.469 78 M N 4.300 123.901 119.600 0.002 0.000 3.442 78 M HA 0.108 4.600 4.480 0.020 0.000 0.232 78 M C -0.578 175.751 176.300 0.048 0.000 1.508 78 M CA 0.123 55.442 55.300 0.032 0.000 1.647 78 M CB -1.047 31.610 32.600 0.093 0.000 1.126 78 M HN 0.410 nan 8.290 nan 0.000 0.557 79 V N 0.194 120.132 119.914 0.040 0.000 3.160 79 V HA 0.784 4.916 4.120 0.020 0.000 0.310 79 V C -2.879 173.247 176.094 0.054 0.000 1.181 79 V CA -2.490 59.838 62.300 0.046 0.000 1.047 79 V CB 1.675 33.521 31.823 0.038 0.000 1.068 79 V HN 0.243 nan 8.190 nan 0.000 0.441 80 P HA 0.283 nan 4.420 nan 0.000 0.269 80 P C 0.689 178.040 177.300 0.084 0.000 1.215 80 P CA 0.531 63.667 63.100 0.061 0.000 0.780 80 P CB 0.819 32.549 31.700 0.050 0.000 0.898 81 A N 2.270 125.154 122.820 0.106 0.000 2.186 81 A HA -0.177 4.155 4.320 0.020 0.000 0.219 81 A C 1.085 178.766 177.584 0.162 0.000 1.159 81 A CA 1.910 54.056 52.037 0.182 0.000 0.680 81 A CB -1.090 18.046 19.000 0.226 0.000 0.787 81 A HN 0.657 nan 8.150 nan 0.000 0.467 82 D N -1.471 118.986 120.400 0.096 0.000 2.402 82 D HA 0.174 4.826 4.640 0.020 0.000 0.216 82 D C 0.565 176.889 176.300 0.039 0.000 1.128 82 D CA 0.359 54.394 54.000 0.058 0.000 0.833 82 D CB -0.554 40.272 40.800 0.044 0.000 0.971 82 D HN 0.151 nan 8.370 nan 0.000 0.503 83 S N -0.035 115.694 115.700 0.048 0.000 2.592 83 S HA 0.228 4.710 4.470 0.020 0.000 0.271 83 S C 1.570 176.187 174.600 0.028 0.000 1.326 83 S CA 0.075 58.295 58.200 0.034 0.000 1.024 83 S CB 1.009 64.231 63.200 0.037 0.000 0.921 83 S HN 0.278 nan 8.310 nan 0.000 0.527 84 T N 0.271 114.835 114.554 0.017 0.000 3.072 84 T HA 0.026 4.388 4.350 0.020 0.000 0.266 84 T C 0.609 175.318 174.700 0.016 0.000 1.127 84 T CA 0.860 62.967 62.100 0.011 0.000 1.107 84 T CB -0.276 68.595 68.868 0.004 0.000 0.910 84 T HN 0.596 nan 8.240 nan 0.000 0.513 85 D N 1.386 121.798 120.400 0.020 0.000 2.339 85 D HA 0.162 4.814 4.640 0.020 0.000 0.217 85 D C 0.435 176.756 176.300 0.035 0.000 1.050 85 D CA 0.134 54.145 54.000 0.019 0.000 0.856 85 D CB 0.271 41.075 40.800 0.007 0.000 0.922 85 D HN 0.416 nan 8.370 nan 0.000 0.518 86 S N 0.615 116.345 115.700 0.050 0.000 2.499 86 S HA 0.094 4.576 4.470 0.020 0.000 0.275 86 S C 1.290 175.946 174.600 0.093 0.000 1.257 86 S CA -0.589 57.661 58.200 0.083 0.000 1.050 86 S CB 0.737 64.006 63.200 0.115 0.000 0.937 86 S HN -0.059 nan 8.310 nan 0.000 0.490 87 N N 3.216 121.989 118.700 0.121 0.000 2.142 87 N HA -0.109 4.643 4.740 0.020 0.000 0.186 87 N C 1.288 176.891 175.510 0.156 0.000 1.023 87 N CA 1.435 54.567 53.050 0.137 0.000 0.852 87 N CB -0.696 37.888 38.487 0.161 0.000 0.998 87 N HN 0.848 nan 8.380 nan 0.000 0.424 88 Y N 2.024 122.372 120.300 0.079 0.000 2.181 88 Y HA -0.112 4.449 4.550 0.020 0.000 0.288 88 Y C 2.135 178.054 175.900 0.032 0.000 1.146 88 Y CA 1.503 59.637 58.100 0.057 0.000 1.164 88 Y CB -0.584 37.919 38.460 0.072 0.000 0.982 88 Y HN 0.122 nan 8.280 nan 0.000 0.515 89 N N 0.233 118.901 118.700 -0.052 0.000 2.069 89 N HA -0.249 4.503 4.740 0.020 0.000 0.191 89 N C 2.079 177.497 175.510 -0.152 0.000 1.031 89 N CA 1.894 54.859 53.050 -0.141 0.000 0.852 89 N CB -0.346 38.137 38.487 -0.006 0.000 1.018 89 N HN 0.481 nan 8.380 nan 0.000 0.423 90 M N 1.259 120.823 119.600 -0.060 0.000 2.086 90 M HA -0.094 4.398 4.480 0.020 0.000 0.261 90 M C 2.119 178.396 176.300 -0.039 0.000 1.067 90 M CA 1.612 56.898 55.300 -0.024 0.000 1.116 90 M CB -0.997 31.624 32.600 0.035 0.000 1.348 90 M HN 0.204 nan 8.290 nan 0.000 0.407 91 A N 0.685 123.462 122.820 -0.070 0.000 1.877 91 A HA -0.229 4.103 4.320 0.020 0.000 0.216 91 A C 2.338 179.755 177.584 -0.278 0.000 1.186 91 A CA 2.033 53.983 52.037 -0.145 0.000 0.620 91 A CB -0.869 18.013 19.000 -0.197 0.000 0.822 91 A HN 0.659 nan 8.150 nan 0.000 0.443 92 R N -0.066 120.172 120.500 -0.437 0.000 2.083 92 R HA -0.216 4.136 4.340 0.020 0.000 0.237 92 R C 2.272 178.522 176.300 -0.083 0.000 1.137 92 R CA 1.964 57.829 56.100 -0.391 0.000 0.951 92 R CB -0.378 29.561 30.300 -0.602 0.000 0.851 92 R HN 0.742 nan 8.270 nan 0.000 0.434 93 E N -0.243 119.907 120.200 -0.084 0.000 2.058 93 E HA -0.192 4.170 4.350 0.020 0.000 0.194 93 E C 1.817 178.462 176.600 0.076 0.000 0.997 93 E CA 1.639 58.032 56.400 -0.012 0.000 0.801 93 E CB -0.054 29.608 29.700 -0.064 0.000 0.746 93 E HN 0.287 nan 8.360 nan 0.000 0.450 94 V N -0.122 119.794 119.914 0.002 0.000 2.649 94 V HA -0.077 4.055 4.120 0.020 0.000 0.248 94 V C 1.818 177.799 176.094 -0.189 0.000 1.054 94 V CA 1.604 63.873 62.300 -0.053 0.000 1.073 94 V CB 0.452 32.279 31.823 0.008 0.000 0.699 94 V HN 0.455 nan 8.190 nan 0.000 0.463 95 L N -2.498 118.572 121.223 -0.256 0.000 2.567 95 L HA 0.323 4.675 4.340 0.020 0.000 0.228 95 L C 1.655 178.180 176.870 -0.575 0.000 1.046 95 L CA 1.073 55.684 54.840 -0.381 0.000 1.013 95 L CB -0.111 41.804 42.059 -0.239 0.000 1.944 95 L HN 0.087 nan 8.230 nan 0.000 0.510 96 L N 1.664 122.576 121.223 -0.520 0.000 2.191 96 L HA -0.157 4.195 4.340 0.020 0.000 0.212 96 L C 2.557 179.223 176.870 -0.340 0.000 1.103 96 L CA 1.407 55.952 54.840 -0.492 0.000 0.769 96 L CB -1.135 40.662 42.059 -0.437 0.000 0.908 96 L HN 0.548 nan 8.230 nan 0.000 0.438 97 H N -1.129 117.837 119.070 -0.173 0.000 2.518 97 H HA -0.167 4.401 4.556 0.021 0.000 0.294 97 H C 0.574 175.868 175.328 -0.056 0.000 1.083 97 H CA 1.289 57.275 56.048 -0.104 0.000 1.264 97 H CB -0.219 29.485 29.762 -0.097 0.000 1.370 97 H HN 0.408 nan 8.280 nan 0.000 0.560 98 D N 0.736 120.915 120.400 -0.368 0.000 2.369 98 D HA 0.160 4.812 4.640 0.020 0.000 0.211 98 D C 0.477 176.705 176.300 -0.120 0.000 1.077 98 D CA -0.104 53.812 54.000 -0.141 0.000 0.842 98 D CB 0.688 41.416 40.800 -0.120 0.000 0.947 98 D HN 0.276 nan 8.370 nan 0.000 0.509 99 I N 2.246 122.713 120.570 -0.172 0.000 2.365 99 I HA 0.230 4.412 4.170 0.020 0.000 0.291 99 I C -2.128 173.951 176.117 -0.064 0.000 1.004 99 I CA -2.684 58.546 61.300 -0.117 0.000 1.311 99 I CB 0.554 38.422 38.000 -0.220 0.000 1.401 99 I HN -0.386 nan 8.210 nan 0.000 0.491 100 P HA -0.022 nan 4.420 nan 0.000 0.261 100 P C 0.358 177.629 177.300 -0.049 0.000 1.173 100 P CA 0.210 63.298 63.100 -0.020 0.000 0.760 100 P CB 0.647 32.349 31.700 0.004 0.000 0.783 101 D N 2.028 122.389 120.400 -0.065 0.000 2.133 101 D HA -0.187 4.465 4.640 0.020 0.000 0.195 101 D C 1.242 177.415 176.300 -0.213 0.000 0.997 101 D CA 1.437 55.369 54.000 -0.113 0.000 0.840 101 D CB -0.430 40.319 40.800 -0.086 0.000 0.947 101 D HN 0.566 nan 8.370 nan 0.000 0.452 102 D N 0.179 120.480 120.400 -0.163 0.000 2.392 102 D HA -0.135 4.517 4.640 0.020 0.000 0.228 102 D C 1.655 177.833 176.300 -0.203 0.000 1.003 102 D CA 0.298 54.177 54.000 -0.202 0.000 0.917 102 D CB -0.202 40.558 40.800 -0.066 0.000 0.890 102 D HN 0.303 nan 8.370 nan 0.000 0.532 103 L N 0.395 121.542 121.223 -0.127 0.000 2.693 103 L HA 0.192 4.544 4.340 0.020 0.000 0.235 103 L C -0.033 176.862 176.870 0.041 0.000 1.127 103 L CA -0.153 54.727 54.840 0.066 0.000 0.914 103 L CB 1.047 43.190 42.059 0.141 0.000 1.193 103 L HN -0.177 nan 8.230 nan 0.000 0.502 104 V N -0.014 119.705 119.914 -0.326 0.000 2.487 104 V HA 0.364 4.496 4.120 0.020 0.000 0.298 104 V C -0.920 174.809 176.094 -0.608 0.000 1.028 104 V CA -0.306 61.858 62.300 -0.227 0.000 0.860 104 V CB 1.742 33.510 31.823 -0.092 0.000 0.991 104 V HN -0.015 nan 8.190 nan 0.000 0.427 105 F N 6.490 126.324 119.950 -0.194 0.000 2.691 105 F HA 0.461 4.999 4.527 0.019 0.000 0.371 105 F C -2.163 173.633 175.800 -0.006 0.000 1.159 105 F CA -2.224 55.689 58.000 -0.145 0.000 1.174 105 F CB 1.508 40.314 39.000 -0.323 0.000 1.419 105 F HN 0.317 nan 8.300 nan 0.000 0.514 106 P HA 0.186 nan 4.420 nan 0.000 0.276 106 P C -0.241 177.035 177.300 -0.041 0.000 1.252 106 P CA -0.305 62.648 63.100 -0.246 0.000 0.802 106 P CB 1.096 32.256 31.700 -0.900 0.000 1.035 107 F N 0.232 120.083 119.950 -0.165 0.000 2.506 107 F HA 0.015 4.554 4.527 0.020 0.000 0.351 107 F C 1.580 177.356 175.800 -0.040 0.000 1.136 107 F CA 0.511 58.395 58.000 -0.194 0.000 1.298 107 F CB 0.119 38.949 39.000 -0.283 0.000 1.145 107 F HN 0.232 nan 8.300 nan 0.000 0.593 108 D N 1.523 122.074 120.400 0.251 0.000 2.470 108 D HA 0.045 4.697 4.640 0.020 0.000 0.226 108 D C 0.774 177.145 176.300 0.118 0.000 1.196 108 D CA -0.030 54.058 54.000 0.148 0.000 0.979 108 D CB 0.061 40.949 40.800 0.147 0.000 1.059 108 D HN 0.556 nan 8.370 nan 0.000 0.515 109 T N -1.006 113.600 114.554 0.086 0.000 3.206 109 T HA -0.015 4.347 4.350 0.020 0.000 0.253 109 T C 1.784 176.515 174.700 0.052 0.000 1.042 109 T CA 0.231 62.370 62.100 0.065 0.000 0.931 109 T CB -0.184 68.722 68.868 0.062 0.000 1.029 109 T HN 0.173 nan 8.240 nan 0.000 0.564 110 S N 1.793 117.521 115.700 0.047 0.000 2.402 110 S HA -0.093 4.389 4.470 0.020 0.000 0.233 110 S C 2.213 176.834 174.600 0.035 0.000 1.030 110 S CA 0.836 59.059 58.200 0.038 0.000 1.003 110 S CB -0.801 62.418 63.200 0.033 0.000 0.813 110 S HN 0.721 nan 8.310 nan 0.000 0.477 111 A N 0.812 123.654 122.820 0.036 0.000 2.208 111 A HA 0.467 4.799 4.320 0.020 0.000 0.209 111 A C 0.795 178.396 177.584 0.029 0.000 1.161 111 A CA 0.029 52.084 52.037 0.030 0.000 0.782 111 A CB -0.308 18.708 19.000 0.027 0.000 0.816 111 A HN 0.401 nan 8.150 nan 0.000 0.477 112 V N 2.208 122.143 119.914 0.035 0.000 2.470 112 V HA 0.356 4.488 4.120 0.020 0.000 0.276 112 V C 0.745 176.860 176.094 0.035 0.000 1.040 112 V CA 0.430 62.752 62.300 0.037 0.000 1.008 112 V CB 0.452 32.301 31.823 0.043 0.000 0.990 112 V HN 0.558 nan 8.190 nan 0.000 0.477 113 T N 2.875 117.448 114.554 0.032 0.000 2.942 113 T HA 0.545 4.907 4.350 0.020 0.000 0.289 113 T C -2.174 172.544 174.700 0.031 0.000 1.044 113 T CA -2.129 59.989 62.100 0.029 0.000 1.023 113 T CB 2.201 71.084 68.868 0.024 0.000 1.123 113 T HN 0.369 nan 8.240 nan 0.000 0.512 114 P HA 0.213 nan 4.420 nan 0.000 0.245 114 P C 0.806 178.121 177.300 0.025 0.000 1.212 114 P CA 0.188 63.304 63.100 0.027 0.000 0.774 114 P CB 0.140 31.853 31.700 0.023 0.000 0.999 115 S N -0.942 114.772 115.700 0.024 0.000 2.605 115 S HA 0.488 4.970 4.470 0.020 0.000 0.217 115 S C 0.624 175.238 174.600 0.023 0.000 0.958 115 S CA 0.056 58.269 58.200 0.021 0.000 0.919 115 S CB -0.049 63.162 63.200 0.017 0.000 0.780 115 S HN 0.176 nan 8.310 nan 0.000 0.507 116 A N 1.986 124.823 122.820 0.029 0.000 2.583 116 A HA 0.469 4.801 4.320 0.020 0.000 0.298 116 A C -1.016 176.597 177.584 0.047 0.000 1.055 116 A CA -1.026 51.031 52.037 0.034 0.000 0.714 116 A CB 0.824 19.840 19.000 0.026 0.000 1.277 116 A HN 0.248 nan 8.150 nan 0.000 0.406 117 E N 2.067 122.305 120.200 0.063 0.000 2.313 117 E HA 0.570 4.932 4.350 0.020 0.000 0.276 117 E C 0.433 177.095 176.600 0.102 0.000 1.031 117 E CA -0.016 56.441 56.400 0.095 0.000 0.857 117 E CB 1.484 31.260 29.700 0.127 0.000 1.040 117 E HN 1.154 nan 8.360 nan 0.000 0.408 118 A N 3.227 126.120 122.820 0.121 0.000 2.520 118 A HA 0.223 4.555 4.320 0.020 0.000 0.235 118 A C 0.646 178.281 177.584 0.085 0.000 1.065 118 A CA 0.249 52.342 52.037 0.093 0.000 0.764 118 A CB 0.004 19.069 19.000 0.108 0.000 1.002 118 A HN 0.794 nan 8.150 nan 0.000 0.502 119 T N -1.170 113.332 114.554 -0.086 0.000 2.910 119 T HA 0.459 4.821 4.350 0.020 0.000 0.279 119 T C 1.373 175.619 174.700 -0.758 0.000 0.989 119 T CA 0.065 61.976 62.100 -0.315 0.000 0.968 119 T CB 0.954 69.689 68.868 -0.222 0.000 1.135 119 T HN 1.199 nan 8.240 nan 0.000 0.562 120 S N 0.234 115.144 115.700 -1.316 0.000 2.402 120 S HA -0.030 4.452 4.470 0.020 0.000 0.229 120 S C 2.365 176.596 174.600 -0.615 0.000 1.021 120 S CA 0.618 57.907 58.200 -1.519 0.000 0.974 120 S CB -1.192 60.913 63.200 -1.824 0.000 0.800 120 S HN 1.010 nan 8.310 nan 0.000 0.484 121 A N 2.387 124.957 122.820 -0.416 0.000 1.933 121 A HA -0.101 4.231 4.320 0.020 0.000 0.218 121 A C 1.968 179.459 177.584 -0.154 0.000 1.175 121 A CA 1.598 53.502 52.037 -0.222 0.000 0.628 121 A CB -0.782 18.120 19.000 -0.163 0.000 0.814 121 A HN 0.489 nan 8.150 nan 0.000 0.444 122 D N 0.221 120.526 120.400 -0.158 0.000 2.097 122 D HA -0.074 4.578 4.640 0.020 0.000 0.195 122 D C 2.267 178.531 176.300 -0.060 0.000 0.989 122 D CA 1.562 55.513 54.000 -0.081 0.000 0.827 122 D CB -0.468 40.296 40.800 -0.060 0.000 0.966 122 D HN 0.416 nan 8.370 nan 0.000 0.456 123 A N 0.865 123.628 122.820 -0.095 0.000 1.902 123 A HA -0.176 4.156 4.320 0.020 0.000 0.217 123 A C 2.287 179.856 177.584 -0.024 0.000 1.181 123 A CA 1.461 53.475 52.037 -0.038 0.000 0.623 123 A CB -0.576 18.431 19.000 0.012 0.000 0.818 123 A HN 0.172 nan 8.150 nan 0.000 0.443 124 M N -1.728 117.838 119.600 -0.057 0.000 2.159 124 M HA -0.122 4.370 4.480 0.020 0.000 0.263 124 M C 2.321 178.633 176.300 0.020 0.000 1.063 124 M CA 1.337 56.629 55.300 -0.015 0.000 1.110 124 M CB -0.278 32.298 32.600 -0.040 0.000 1.374 124 M HN 0.169 nan 8.290 nan 0.000 0.411 125 R N 0.437 120.942 120.500 0.008 0.000 2.075 125 R HA -0.038 4.314 4.340 0.020 0.000 0.232 125 R C 2.116 178.464 176.300 0.080 0.000 1.126 125 R CA 1.066 57.188 56.100 0.036 0.000 0.963 125 R CB -1.258 29.054 30.300 0.021 0.000 0.858 125 R HN 0.216 nan 8.270 nan 0.000 0.435 126 V N 0.696 120.658 119.914 0.081 0.000 2.287 126 V HA -0.274 3.858 4.120 0.020 0.000 0.248 126 V C 2.325 178.564 176.094 0.242 0.000 1.053 126 V CA 2.039 64.426 62.300 0.145 0.000 1.027 126 V CB -0.953 30.921 31.823 0.084 0.000 0.646 126 V HN 0.413 nan 8.190 nan 0.000 0.447 127 A N -0.284 122.644 122.820 0.180 0.000 1.883 127 A HA -0.288 4.044 4.320 0.020 0.000 0.217 127 A C 2.148 179.880 177.584 0.247 0.000 1.186 127 A CA 2.165 54.349 52.037 0.244 0.000 0.624 127 A CB -0.547 18.537 19.000 0.140 0.000 0.822 127 A HN 0.661 nan 8.150 nan 0.000 0.444 128 E N -0.318 119.977 120.200 0.159 0.000 2.077 128 E HA -0.086 4.276 4.350 0.020 0.000 0.193 128 E C 2.296 178.976 176.600 0.134 0.000 0.989 128 E CA 0.998 57.471 56.400 0.122 0.000 0.800 128 E CB -0.306 29.439 29.700 0.075 0.000 0.746 128 E HN 0.623 nan 8.360 nan 0.000 0.452 129 A N 0.536 123.452 122.820 0.159 0.000 1.930 129 A HA -0.189 4.143 4.320 0.020 0.000 0.217 129 A C 1.979 179.681 177.584 0.196 0.000 1.175 129 A CA 1.094 53.222 52.037 0.152 0.000 0.627 129 A CB -0.640 18.454 19.000 0.158 0.000 0.815 129 A HN 0.309 nan 8.150 nan 0.000 0.443 130 Y N 0.718 121.102 120.300 0.139 0.000 2.145 130 Y HA -0.053 4.508 4.550 0.019 0.000 0.286 130 Y C 2.578 178.511 175.900 0.055 0.000 1.145 130 Y CA 1.306 59.468 58.100 0.104 0.000 1.148 130 Y CB -0.759 37.794 38.460 0.155 0.000 0.981 130 Y HN 0.271 nan 8.280 nan 0.000 0.507 131 G N -0.284 108.622 108.800 0.176 0.000 2.442 131 G HA2 -0.288 3.684 3.960 0.020 0.000 0.219 131 G HA3 -0.288 3.684 3.960 0.020 0.000 0.219 131 G C 1.724 176.601 174.900 -0.039 0.000 1.141 131 G CA 1.073 46.207 45.100 0.056 0.000 0.763 131 G HN 0.350 nan 8.290 nan 0.000 0.554 132 K N -0.206 120.189 120.400 -0.010 0.000 2.057 132 K HA -0.061 4.271 4.320 0.020 0.000 0.207 132 K C 2.719 179.268 176.600 -0.086 0.000 1.049 132 K CA 1.168 57.435 56.287 -0.034 0.000 0.931 132 K CB -0.157 32.345 32.500 0.003 0.000 0.714 132 K HN 0.300 nan 8.250 nan 0.000 0.440 133 Q N 0.587 120.316 119.800 -0.118 0.000 2.050 133 Q HA -0.128 4.224 4.340 0.020 0.000 0.202 133 Q C 2.243 178.073 176.000 -0.282 0.000 0.980 133 Q CA 1.245 56.947 55.803 -0.168 0.000 0.840 133 Q CB -0.090 28.529 28.738 -0.199 0.000 0.898 133 Q HN 0.349 nan 8.270 nan 0.000 0.424 134 L N -0.054 120.923 121.223 -0.410 0.000 2.046 134 L HA -0.188 4.164 4.340 0.020 0.000 0.208 134 L C 2.479 179.122 176.870 -0.378 0.000 1.077 134 L CA 1.070 55.590 54.840 -0.533 0.000 0.747 134 L CB -0.672 41.072 42.059 -0.526 0.000 0.896 134 L HN 0.183 nan 8.230 nan 0.000 0.432 135 A N 0.041 122.714 122.820 -0.245 0.000 2.019 135 A HA -0.181 4.151 4.320 0.020 0.000 0.219 135 A C 2.458 179.949 177.584 -0.156 0.000 1.164 135 A CA 1.852 53.781 52.037 -0.179 0.000 0.644 135 A CB -0.474 18.457 19.000 -0.115 0.000 0.805 135 A HN 0.550 nan 8.150 nan 0.000 0.449 136 S N -1.106 114.505 115.700 -0.148 0.000 2.501 136 S HA 0.175 4.657 4.470 0.020 0.000 0.220 136 S C 1.561 176.085 174.600 -0.127 0.000 0.997 136 S CA 0.805 58.940 58.200 -0.109 0.000 0.919 136 S CB -0.272 62.887 63.200 -0.068 0.000 0.778 136 S HN 0.425 nan 8.310 nan 0.000 0.523 137 L N 0.155 121.261 121.223 -0.195 0.000 2.425 137 L HA 0.450 4.802 4.340 0.020 0.000 0.215 137 L C 0.482 177.215 176.870 -0.229 0.000 1.065 137 L CA 0.196 54.917 54.840 -0.199 0.000 0.842 137 L CB -0.022 41.895 42.059 -0.236 0.000 1.033 137 L HN 0.218 nan 8.230 nan 0.000 0.474 138 L N -0.622 120.408 121.223 -0.321 0.000 2.313 138 L HA 0.481 4.833 4.340 0.020 0.000 0.268 138 L C -2.329 174.395 176.870 -0.244 0.000 1.010 138 L CA -2.168 52.467 54.840 -0.341 0.000 0.814 138 L CB 0.565 42.274 42.059 -0.584 0.000 1.304 138 L HN -0.274 nan 8.230 nan 0.000 0.441 139 P HA 0.176 nan 4.420 nan 0.000 0.268 139 P C -1.047 176.163 177.300 -0.150 0.000 1.204 139 P CA 0.134 63.149 63.100 -0.142 0.000 0.768 139 P CB 0.458 32.090 31.700 -0.114 0.000 0.842 140 L N 3.307 124.462 121.223 -0.112 0.000 2.313 140 L HA 0.515 4.867 4.340 0.020 0.000 0.283 140 L C 0.512 177.341 176.870 -0.068 0.000 1.013 140 L CA -0.544 54.238 54.840 -0.098 0.000 0.816 140 L CB 1.397 43.404 42.059 -0.087 0.000 1.236 140 L HN 0.306 nan 8.230 nan 0.000 0.419 141 K N 2.082 122.446 120.400 -0.059 0.000 2.378 141 K HA 0.451 4.783 4.320 0.020 0.000 0.252 141 K C -0.753 175.830 176.600 -0.029 0.000 0.931 141 K CA -0.494 55.770 56.287 -0.039 0.000 0.794 141 K CB 1.985 34.465 32.500 -0.033 0.000 1.181 141 K HN 0.488 nan 8.250 nan 0.000 0.425 142 S N 1.862 117.549 115.700 -0.022 0.000 2.549 142 S HA 0.089 4.571 4.470 0.020 0.000 0.283 142 S C -0.341 174.253 174.600 -0.011 0.000 1.320 142 S CA -0.564 57.626 58.200 -0.016 0.000 1.058 142 S CB 0.731 63.923 63.200 -0.013 0.000 0.882 142 S HN 0.384 nan 8.310 nan 0.000 0.498 143 V N 4.699 124.607 119.914 -0.010 0.000 2.389 143 V HA 0.569 4.701 4.120 0.020 0.000 0.264 143 V C 0.932 177.024 176.094 -0.003 0.000 1.049 143 V CA 0.575 62.872 62.300 -0.006 0.000 0.932 143 V CB -0.350 31.468 31.823 -0.008 0.000 1.011 143 V HN 1.210 nan 8.190 nan 0.000 0.475 144 G N 4.905 113.705 108.800 -0.000 0.000 2.846 144 G HA2 -0.182 3.790 3.960 0.020 0.000 0.660 144 G HA3 -0.182 3.790 3.960 0.020 0.000 0.660 144 G C -0.360 174.540 174.900 -0.000 0.000 1.464 144 G CA -0.685 44.415 45.100 0.001 0.000 0.891 144 G HN 0.779 nan 8.290 nan 0.000 0.552 145 E N 0.609 120.809 120.200 0.001 0.000 2.606 145 E HA 0.317 4.679 4.350 0.020 0.000 0.248 145 E C 1.311 177.910 176.600 -0.002 0.000 1.005 145 E CA 1.180 57.580 56.400 -0.000 0.000 0.946 145 E CB 0.152 29.853 29.700 0.001 0.000 0.928 145 E HN 2.222 nan 8.360 nan 0.000 0.494 146 A N 2.690 125.508 122.820 -0.004 0.000 3.413 146 A HA -0.222 4.110 4.320 0.020 0.000 0.268 146 A C 1.115 178.695 177.584 -0.007 0.000 1.128 146 A CA 1.004 53.038 52.037 -0.006 0.000 1.062 146 A CB -2.215 16.782 19.000 -0.004 0.000 1.121 146 A HN 0.793 nan 8.150 nan 0.000 0.895 147 G N -0.571 108.225 108.800 -0.006 0.000 2.590 147 G HA2 0.423 4.395 3.960 0.020 0.000 0.276 147 G HA3 0.423 4.395 3.960 0.020 0.000 0.276 147 G C -1.958 172.936 174.900 -0.010 0.000 1.337 147 G CA -0.191 44.905 45.100 -0.007 0.000 1.030 147 G HN 0.404 nan 8.290 nan 0.000 0.534 148 P HA 0.197 nan 4.420 nan 0.000 0.269 148 P C -0.618 176.672 177.300 -0.016 0.000 1.215 148 P CA 0.071 63.164 63.100 -0.012 0.000 0.780 148 P CB 0.545 32.239 31.700 -0.010 0.000 0.898 149 K N 1.115 121.503 120.400 -0.021 0.000 2.159 149 K HA 0.557 4.889 4.320 0.020 0.000 0.266 149 K C -0.267 176.312 176.600 -0.035 0.000 0.975 149 K CA -1.021 55.249 56.287 -0.029 0.000 0.865 149 K CB 1.372 33.850 32.500 -0.036 0.000 1.087 149 K HN 0.275 nan 8.250 nan 0.000 0.446 150 V N -1.065 118.826 119.914 -0.038 0.000 2.960 150 V HA 0.573 4.705 4.120 0.020 0.000 0.315 150 V C -2.695 173.351 176.094 -0.080 0.000 1.087 150 V CA -2.898 59.376 62.300 -0.043 0.000 0.982 150 V CB 1.675 33.490 31.823 -0.013 0.000 1.039 150 V HN 0.626 nan 8.190 nan 0.000 0.437 151 P HA 0.175 nan 4.420 nan 0.000 0.268 151 P C -0.503 176.664 177.300 -0.222 0.000 1.205 151 P CA 0.123 63.075 63.100 -0.246 0.000 0.771 151 P CB 1.073 32.531 31.700 -0.404 0.000 0.858 152 V N 4.724 124.487 119.914 -0.251 0.000 2.348 152 V HA 0.226 4.358 4.120 0.020 0.000 0.270 152 V C 0.400 176.331 176.094 -0.271 0.000 1.037 152 V CA -0.300 61.903 62.300 -0.163 0.000 0.872 152 V CB -0.532 31.236 31.823 -0.093 0.000 1.002 152 V HN 0.344 nan 8.190 nan 0.000 0.464 153 F N 2.504 122.389 119.950 -0.109 0.000 2.389 153 F HA 0.294 4.832 4.527 0.019 0.000 0.337 153 F C 1.569 177.334 175.800 -0.058 0.000 1.112 153 F CA -0.120 57.815 58.000 -0.108 0.000 1.192 153 F CB 0.894 39.839 39.000 -0.092 0.000 1.185 153 F HN 0.502 nan 8.300 nan 0.000 0.552 154 D N 0.860 121.340 120.400 0.132 0.000 2.123 154 D HA -0.009 4.643 4.640 0.020 0.000 0.200 154 D C -0.070 176.287 176.300 0.095 0.000 0.976 154 D CA 1.454 55.505 54.000 0.085 0.000 0.831 154 D CB 0.361 41.195 40.800 0.057 0.000 0.974 154 D HN 0.047 nan 8.370 nan 0.000 0.469 155 V N 1.079 121.069 119.914 0.126 0.000 2.733 155 V HA 0.299 4.431 4.120 0.020 0.000 0.306 155 V C -0.339 175.775 176.094 0.033 0.000 1.084 155 V CA -0.785 61.552 62.300 0.061 0.000 0.905 155 V CB 2.865 34.701 31.823 0.022 0.000 1.010 155 V HN -0.277 nan 8.190 nan 0.000 0.424 156 V N 5.820 125.720 119.914 -0.023 0.000 2.448 156 V HA 0.534 4.666 4.120 0.020 0.000 0.295 156 V C -0.321 175.736 176.094 -0.061 0.000 1.025 156 V CA -0.497 61.736 62.300 -0.112 0.000 0.859 156 V CB 1.844 33.580 31.823 -0.145 0.000 0.988 156 V HN 0.667 nan 8.190 nan 0.000 0.431 157 L N 6.062 127.266 121.223 -0.031 0.000 2.322 157 L HA 0.687 5.039 4.340 0.020 0.000 0.279 157 L C -0.634 176.223 176.870 -0.021 0.000 1.036 157 L CA -0.371 54.468 54.840 -0.002 0.000 0.807 157 L CB 1.396 43.510 42.059 0.092 0.000 1.226 157 L HN 0.396 nan 8.230 nan 0.000 0.433 158 L N 1.278 122.464 121.223 -0.061 0.000 2.393 158 L HA 0.789 5.141 4.340 0.020 0.000 0.260 158 L C 0.164 176.979 176.870 -0.092 0.000 1.002 158 L CA -0.564 54.229 54.840 -0.078 0.000 0.818 158 L CB 2.236 44.221 42.059 -0.123 0.000 1.369 158 L HN 0.668 nan 8.230 nan 0.000 0.412 159 G N 0.781 109.524 108.800 -0.095 0.000 2.932 159 G HA2 0.851 4.823 3.960 0.020 0.000 0.283 159 G HA3 0.851 4.823 3.960 0.020 0.000 0.283 159 G C -1.347 173.449 174.900 -0.174 0.000 1.336 159 G CA -0.627 44.407 45.100 -0.110 0.000 1.056 159 G HN 0.351 nan 8.290 nan 0.000 0.522 160 L N -0.388 120.724 121.223 -0.185 0.000 2.401 160 L HA 0.657 5.009 4.340 0.020 0.000 0.266 160 L C 0.467 177.169 176.870 -0.280 0.000 0.991 160 L CA -0.974 53.706 54.840 -0.266 0.000 0.818 160 L CB 2.454 44.398 42.059 -0.191 0.000 1.321 160 L HN 0.736 nan 8.230 nan 0.000 0.413 161 G N -0.504 108.045 108.800 -0.417 0.000 2.441 161 G HA2 0.397 4.369 3.960 0.020 0.000 0.334 161 G HA3 0.397 4.369 3.960 0.020 0.000 0.334 161 G C 0.662 175.555 174.900 -0.012 0.000 1.161 161 G CA -0.082 44.913 45.100 -0.174 0.000 0.935 161 G HN 0.686 nan 8.290 nan 0.000 0.488 162 S N -0.565 115.211 115.700 0.127 0.000 2.555 162 S HA -0.086 4.396 4.470 0.020 0.000 0.230 162 S C 1.228 176.089 174.600 0.435 0.000 0.978 162 S CA 1.171 59.506 58.200 0.224 0.000 0.934 162 S CB 0.035 63.364 63.200 0.214 0.000 0.766 162 S HN 0.664 nan 8.310 nan 0.000 0.533 163 D N 0.363 120.993 120.400 0.384 0.000 2.339 163 D HA 0.213 4.865 4.640 0.020 0.000 0.217 163 D C 1.407 178.019 176.300 0.521 0.000 1.050 163 D CA 0.616 54.903 54.000 0.478 0.000 0.856 163 D CB -0.479 40.545 40.800 0.374 0.000 0.922 163 D HN 0.536 nan 8.370 nan 0.000 0.518 164 G N 0.989 109.917 108.800 0.213 0.000 2.195 164 G HA2 -0.279 3.693 3.960 0.020 0.000 0.246 164 G HA3 -0.279 3.693 3.960 0.020 0.000 0.246 164 G C 0.368 175.246 174.900 -0.037 0.000 0.984 164 G CA 0.308 45.344 45.100 -0.106 0.000 0.633 164 G HN 0.810 nan 8.290 nan 0.000 0.525 165 H N 0.435 119.506 119.070 0.001 0.000 2.597 165 H HA 0.713 5.281 4.556 0.021 0.000 0.370 165 H C -0.399 174.852 175.328 -0.129 0.000 1.281 165 H CA 0.934 56.934 56.048 -0.080 0.000 1.422 165 H CB 1.590 31.243 29.762 -0.182 0.000 1.524 165 H HN 0.267 nan 8.280 nan 0.000 0.607 166 T N -0.130 114.289 114.554 -0.226 0.000 2.900 166 T HA 0.523 4.885 4.350 0.020 0.000 0.303 166 T C -0.130 174.543 174.700 -0.045 0.000 1.142 166 T CA 0.851 62.811 62.100 -0.233 0.000 1.007 166 T CB 0.817 69.579 68.868 -0.176 0.000 1.156 166 T HN 1.254 nan 8.240 nan 0.000 0.490 167 A N 2.641 125.438 122.820 -0.037 0.000 5.479 167 A HA -0.151 4.181 4.320 0.020 0.000 0.301 167 A C 0.961 178.534 177.584 -0.018 0.000 1.961 167 A CA 1.344 53.386 52.037 0.009 0.000 0.716 167 A CB -1.968 17.052 19.000 0.034 0.000 1.266 167 A HN 1.343 nan 8.150 nan 0.000 0.372 168 S N 0.012 115.658 115.700 -0.090 0.000 2.525 168 S HA 0.527 5.009 4.470 0.020 0.000 0.242 168 S C -0.245 174.106 174.600 -0.415 0.000 1.164 168 S CA 0.101 58.137 58.200 -0.274 0.000 1.154 168 S CB -0.443 62.769 63.200 0.019 0.000 0.875 168 S HN 0.488 nan 8.310 nan 0.000 0.482 169 I N 2.182 122.519 120.570 -0.389 0.000 2.307 169 I HA 0.365 4.547 4.170 0.020 0.000 0.287 169 I C -0.513 175.421 176.117 -0.305 0.000 1.054 169 I CA -0.330 60.852 61.300 -0.197 0.000 1.218 169 I CB 0.281 38.275 38.000 -0.010 0.000 1.398 169 I HN 0.150 nan 8.210 nan 0.000 0.475 170 F N 6.758 126.740 119.950 0.053 0.000 2.380 170 F HA 0.462 5.002 4.527 0.021 0.000 0.321 170 F C -1.904 173.942 175.800 0.077 0.000 1.103 170 F CA -2.312 55.704 58.000 0.027 0.000 1.067 170 F CB 0.310 39.259 39.000 -0.085 0.000 1.265 170 F HN 0.218 nan 8.300 nan 0.000 0.517 171 P HA 0.151 nan 4.420 nan 0.000 0.271 171 P C 0.337 177.732 177.300 0.158 0.000 1.216 171 P CA 0.491 63.715 63.100 0.206 0.000 0.776 171 P CB 0.600 32.425 31.700 0.209 0.000 0.881 172 G N 1.524 110.397 108.800 0.122 0.000 2.168 172 G HA2 -0.240 3.732 3.960 0.020 0.000 0.257 172 G HA3 -0.240 3.732 3.960 0.020 0.000 0.257 172 G C 0.372 175.327 174.900 0.091 0.000 0.997 172 G CA 0.476 45.631 45.100 0.091 0.000 0.708 172 G HN 0.795 nan 8.290 nan 0.000 0.520 173 S N -1.536 114.231 115.700 0.112 0.000 2.693 173 S HA 0.606 5.088 4.470 0.020 0.000 0.276 173 S C 1.174 175.828 174.600 0.090 0.000 1.192 173 S CA 0.510 58.780 58.200 0.117 0.000 0.994 173 S CB 1.864 65.163 63.200 0.165 0.000 1.012 173 S HN 0.421 nan 8.310 nan 0.000 0.550 174 Q N 1.081 120.940 119.800 0.098 0.000 2.123 174 Q HA 0.113 4.465 4.340 0.020 0.000 0.199 174 Q C 2.102 178.138 176.000 0.060 0.000 0.966 174 Q CA 2.084 57.934 55.803 0.078 0.000 0.845 174 Q CB -1.160 27.635 28.738 0.095 0.000 0.907 174 Q HN 0.912 nan 8.270 nan 0.000 0.439 175 A N 0.845 123.711 122.820 0.076 0.000 1.908 175 A HA -0.263 4.069 4.320 0.020 0.000 0.218 175 A C 2.031 179.601 177.584 -0.024 0.000 1.181 175 A CA 1.820 53.879 52.037 0.038 0.000 0.627 175 A CB -0.891 18.144 19.000 0.058 0.000 0.818 175 A HN 0.673 nan 8.150 nan 0.000 0.445 176 E N -0.310 119.888 120.200 -0.004 0.000 2.160 176 E HA -0.231 4.131 4.350 0.020 0.000 0.195 176 E C 1.237 177.800 176.600 -0.062 0.000 0.991 176 E CA 1.293 57.670 56.400 -0.038 0.000 0.810 176 E CB -0.029 29.696 29.700 0.041 0.000 0.742 176 E HN 0.340 nan 8.360 nan 0.000 0.466 177 K N 0.893 121.279 120.400 -0.024 0.000 2.486 177 K HA 0.009 4.341 4.320 0.020 0.000 0.194 177 K C 0.046 176.621 176.600 -0.043 0.000 1.033 177 K CA 0.409 56.683 56.287 -0.023 0.000 1.004 177 K CB 0.202 32.704 32.500 0.004 0.000 0.798 177 K HN 0.335 nan 8.250 nan 0.000 0.495 178 E N 1.562 121.723 120.200 -0.064 0.000 1.979 178 E HA 0.022 4.384 4.350 0.020 0.000 0.285 178 E C 0.434 176.972 176.600 -0.104 0.000 1.188 178 E CA 0.035 56.397 56.400 -0.063 0.000 1.214 178 E CB 0.044 29.721 29.700 -0.037 0.000 1.210 178 E HN 0.175 nan 8.360 nan 0.000 0.477 179 T N -2.543 111.957 114.554 -0.090 0.000 2.990 179 T HA -0.071 4.291 4.350 0.020 0.000 0.250 179 T C 1.159 175.825 174.700 -0.056 0.000 1.041 179 T CA 0.001 62.041 62.100 -0.100 0.000 1.010 179 T CB 0.075 68.888 68.868 -0.090 0.000 1.003 179 T HN 0.201 nan 8.240 nan 0.000 0.499 180 D N 1.359 121.737 120.400 -0.037 0.000 2.340 180 D HA 0.239 4.891 4.640 0.020 0.000 0.220 180 D C 1.733 178.023 176.300 -0.018 0.000 1.039 180 D CA 0.670 54.657 54.000 -0.022 0.000 0.866 180 D CB -0.617 40.175 40.800 -0.014 0.000 0.913 180 D HN 0.578 nan 8.370 nan 0.000 0.523 181 G N 0.678 109.465 108.800 -0.021 0.000 2.195 181 G HA2 -0.375 3.597 3.960 0.020 0.000 0.246 181 G HA3 -0.375 3.597 3.960 0.020 0.000 0.246 181 G C 1.164 176.059 174.900 -0.008 0.000 0.984 181 G CA 0.371 45.463 45.100 -0.014 0.000 0.633 181 G HN 0.428 nan 8.290 nan 0.000 0.525 182 K N -0.451 119.945 120.400 -0.007 0.000 2.147 182 K HA 0.187 4.519 4.320 0.020 0.000 0.205 182 K C 0.805 177.408 176.600 0.005 0.000 1.049 182 K CA 1.365 57.651 56.287 -0.002 0.000 0.936 182 K CB 0.151 32.650 32.500 -0.001 0.000 0.722 182 K HN 0.323 nan 8.250 nan 0.000 0.446 183 V N 1.347 121.265 119.914 0.006 0.000 2.357 183 V HA 0.051 4.183 4.120 0.020 0.000 0.284 183 V C 0.927 177.036 176.094 0.025 0.000 1.018 183 V CA -0.330 61.982 62.300 0.019 0.000 0.841 183 V CB 1.722 33.557 31.823 0.021 0.000 0.991 183 V HN -0.110 nan 8.190 nan 0.000 0.437 184 V N 5.162 125.103 119.914 0.044 0.000 2.426 184 V HA 0.059 4.191 4.120 0.020 0.000 0.242 184 V C 0.542 176.702 176.094 0.111 0.000 1.036 184 V CA 1.010 63.348 62.300 0.062 0.000 1.044 184 V CB 0.554 32.406 31.823 0.049 0.000 0.688 184 V HN 0.607 nan 8.190 nan 0.000 0.462 185 V N 0.885 120.883 119.914 0.139 0.000 2.407 185 V HA 0.483 4.615 4.120 0.020 0.000 0.291 185 V C -0.129 176.045 176.094 0.134 0.000 1.018 185 V CA -0.380 62.035 62.300 0.193 0.000 0.842 185 V CB 1.410 33.427 31.823 0.323 0.000 0.996 185 V HN 0.340 nan 8.190 nan 0.000 0.426 186 S N 3.371 119.133 115.700 0.103 0.000 2.719 186 S HA 0.825 5.307 4.470 0.020 0.000 0.285 186 S C -0.058 174.601 174.600 0.098 0.000 1.137 186 S CA -0.641 57.611 58.200 0.086 0.000 1.012 186 S CB 2.074 65.312 63.200 0.064 0.000 1.134 186 S HN 0.975 nan 8.310 nan 0.000 0.544 187 V N -2.548 117.445 119.914 0.133 0.000 3.001 187 V HA 1.062 5.194 4.120 0.020 0.000 0.314 187 V C -0.128 176.145 176.094 0.298 0.000 1.099 187 V CA -0.421 62.003 62.300 0.207 0.000 0.989 187 V CB 1.253 33.205 31.823 0.215 0.000 1.040 187 V HN 1.177 nan 8.190 nan 0.000 0.434 188 G N 0.894 109.921 108.800 0.379 0.000 2.601 188 G HA2 0.631 4.603 3.960 0.020 0.000 0.291 188 G HA3 0.631 4.603 3.960 0.020 0.000 0.291 188 G C -2.316 172.588 174.900 0.007 0.000 1.456 188 G CA -0.626 44.648 45.100 0.290 0.000 0.804 188 G HN 1.019 nan 8.290 nan 0.000 0.499 189 F N 2.259 121.926 119.950 -0.471 0.000 2.507 189 F HA 0.661 5.201 4.527 0.021 0.000 0.325 189 F C -1.852 173.461 175.800 -0.812 0.000 1.116 189 F CA -2.062 55.429 58.000 -0.848 0.000 0.930 189 F CB 2.583 40.809 39.000 -1.292 0.000 1.146 189 F HN 0.279 nan 8.300 nan 0.000 0.447 190 P HA 0.049 nan 4.420 nan 0.000 0.269 190 P C -0.672 176.077 177.300 -0.918 0.000 1.217 190 P CA -0.101 61.955 63.100 -1.739 0.000 0.783 190 P CB 0.609 31.588 31.700 -1.202 0.000 0.898 191 S N 0.111 115.321 115.700 -0.817 0.000 2.608 191 S HA 0.020 4.502 4.470 0.020 0.000 0.261 191 S C 1.489 175.970 174.600 -0.199 0.000 1.314 191 S CA 0.074 58.107 58.200 -0.278 0.000 0.992 191 S CB 0.331 63.497 63.200 -0.057 0.000 0.935 191 S HN 0.622 nan 8.310 nan 0.000 0.564 192 E N 0.871 121.018 120.200 -0.089 0.000 2.086 192 E HA -0.285 4.077 4.350 0.020 0.000 0.200 192 E C 1.608 178.173 176.600 -0.058 0.000 1.012 192 E CA 2.052 58.416 56.400 -0.060 0.000 0.812 192 E CB -1.307 28.376 29.700 -0.028 0.000 0.743 192 E HN 0.865 nan 8.360 nan 0.000 0.453 193 T N -1.634 112.899 114.554 -0.035 0.000 3.113 193 T HA 0.069 4.431 4.350 0.020 0.000 0.263 193 T C 0.770 175.455 174.700 -0.024 0.000 1.143 193 T CA 0.257 62.351 62.100 -0.010 0.000 1.090 193 T CB -0.057 68.831 68.868 0.034 0.000 0.922 193 T HN 0.027 nan 8.240 nan 0.000 0.521 194 M N 1.617 121.164 119.600 -0.089 0.000 2.268 194 M HA 0.552 5.044 4.480 0.020 0.000 0.344 194 M C -0.217 175.974 176.300 -0.182 0.000 1.106 194 M CA -0.586 54.647 55.300 -0.112 0.000 1.010 194 M CB 1.805 34.336 32.600 -0.114 0.000 1.649 194 M HN 0.032 nan 8.290 nan 0.000 0.443 195 K N 2.674 123.004 120.400 -0.117 0.000 2.340 195 K HA 0.708 5.040 4.320 0.020 0.000 0.244 195 K C -2.345 174.193 176.600 -0.103 0.000 0.973 195 K CA -1.510 54.699 56.287 -0.130 0.000 0.828 195 K CB 1.859 34.315 32.500 -0.074 0.000 1.226 195 K HN 0.448 nan 8.250 nan 0.000 0.437 196 P HA 0.165 nan 4.420 nan 0.000 0.275 196 P C -0.933 176.211 177.300 -0.261 0.000 1.228 196 P CA -0.479 62.540 63.100 -0.134 0.000 0.786 196 P CB 0.550 32.198 31.700 -0.087 0.000 0.927 197 K N 1.710 121.972 120.400 -0.230 0.000 2.243 197 K HA 0.314 4.646 4.320 0.020 0.000 0.232 197 K C -0.061 176.361 176.600 -0.296 0.000 1.237 197 K CA -0.307 55.779 56.287 -0.335 0.000 1.161 197 K CB -0.707 31.760 32.500 -0.055 0.000 1.505 197 K HN 0.294 nan 8.250 nan 0.000 0.271 198 V N 0.662 120.249 119.914 -0.544 0.000 3.049 198 V HA 0.454 4.586 4.120 0.020 0.000 0.309 198 V C -1.110 174.743 176.094 -0.402 0.000 1.148 198 V CA -1.174 60.991 62.300 -0.225 0.000 0.990 198 V CB 1.474 33.260 31.823 -0.062 0.000 1.039 198 V HN 0.600 nan 8.190 nan 0.000 0.430 199 W N 4.424 125.741 121.300 0.029 0.000 2.148 199 W HA 0.472 5.144 4.660 0.020 0.000 0.347 199 W C 0.593 177.080 176.519 -0.054 0.000 1.288 199 W CA 0.186 57.572 57.345 0.069 0.000 1.252 199 W CB 0.378 29.922 29.460 0.139 0.000 1.156 199 W HN 0.437 nan 8.180 nan 0.000 0.580 200 R N 1.300 121.908 120.500 0.179 0.000 2.888 200 R HA 0.680 5.032 4.340 0.020 0.000 0.266 200 R C -0.911 175.412 176.300 0.038 0.000 1.020 200 R CA -1.292 54.838 56.100 0.050 0.000 0.963 200 R CB 0.558 30.890 30.300 0.054 0.000 1.197 200 R HN 0.352 nan 8.270 nan 0.000 0.481 201 V N -2.466 117.341 119.914 -0.180 0.000 2.680 201 V HA 0.887 5.019 4.120 0.020 0.000 0.309 201 V C -0.220 175.724 176.094 -0.250 0.000 1.052 201 V CA -0.544 61.584 62.300 -0.288 0.000 0.908 201 V CB 2.002 33.422 31.823 -0.672 0.000 1.001 201 V HN 0.801 nan 8.190 nan 0.000 0.431 202 T N 3.402 117.928 114.554 -0.047 0.000 2.932 202 T HA 0.536 4.898 4.350 0.020 0.000 0.318 202 T C -0.848 173.936 174.700 0.139 0.000 1.265 202 T CA -0.612 61.521 62.100 0.054 0.000 1.036 202 T CB 1.447 70.331 68.868 0.026 0.000 1.209 202 T HN 0.846 nan 8.240 nan 0.000 0.484 203 L N 3.826 125.145 121.223 0.160 0.000 2.456 203 L HA 0.336 4.688 4.340 0.020 0.000 0.272 203 L C 1.321 178.228 176.870 0.061 0.000 1.189 203 L CA -0.449 54.475 54.840 0.140 0.000 0.846 203 L CB 0.846 42.956 42.059 0.085 0.000 1.111 203 L HN 0.864 nan 8.230 nan 0.000 0.475 204 S N 2.434 118.155 115.700 0.036 0.000 2.614 204 S HA 0.236 4.718 4.470 0.020 0.000 0.265 204 S C -1.911 172.595 174.600 -0.155 0.000 1.303 204 S CA -1.184 56.985 58.200 -0.053 0.000 1.000 204 S CB 0.998 64.176 63.200 -0.038 0.000 0.935 204 S HN 0.393 nan 8.310 nan 0.000 0.551 205 P HA -0.059 nan 4.420 nan 0.000 0.216 205 P C 1.664 178.774 177.300 -0.318 0.000 1.150 205 P CA 1.963 64.601 63.100 -0.771 0.000 0.837 205 P CB -0.336 30.694 31.700 -1.116 0.000 0.786 206 A N -0.817 121.887 122.820 -0.193 0.000 1.873 206 A HA -0.239 4.093 4.320 0.020 0.000 0.218 206 A C 2.273 179.847 177.584 -0.016 0.000 1.193 206 A CA 2.739 54.729 52.037 -0.079 0.000 0.629 206 A CB -1.916 17.052 19.000 -0.053 0.000 0.826 206 A HN 0.165 nan 8.150 nan 0.000 0.447 207 T N 0.295 114.852 114.554 0.005 0.000 2.708 207 T HA -0.105 4.257 4.350 0.020 0.000 0.266 207 T C 1.808 176.567 174.700 0.100 0.000 1.037 207 T CA 1.538 63.680 62.100 0.070 0.000 1.146 207 T CB -0.450 68.486 68.868 0.114 0.000 0.865 207 T HN 0.424 nan 8.240 nan 0.000 0.435 208 I N 0.769 121.388 120.570 0.082 0.000 2.208 208 I HA -0.190 3.992 4.170 0.020 0.000 0.245 208 I C 2.404 178.603 176.117 0.137 0.000 1.097 208 I CA 1.408 62.782 61.300 0.123 0.000 1.363 208 I CB -0.367 37.763 38.000 0.217 0.000 1.051 208 I HN 0.259 nan 8.210 nan 0.000 0.413 209 M N -0.372 119.307 119.600 0.131 0.000 2.549 209 M HA -0.153 4.339 4.480 0.020 0.000 0.260 209 M C 1.587 177.932 176.300 0.075 0.000 1.076 209 M CA 1.115 56.483 55.300 0.114 0.000 1.090 209 M CB -0.030 32.631 32.600 0.102 0.000 1.418 209 M HN 0.233 nan 8.290 nan 0.000 0.486 210 Q N -0.521 119.321 119.800 0.070 0.000 2.319 210 Q HA 0.300 4.652 4.340 0.020 0.000 0.202 210 Q C 0.426 176.465 176.000 0.065 0.000 0.896 210 Q CA 0.078 55.913 55.803 0.053 0.000 0.942 210 Q CB 0.124 28.882 28.738 0.032 0.000 1.083 210 Q HN 0.397 nan 8.270 nan 0.000 0.510 211 A N 1.085 123.962 122.820 0.096 0.000 2.483 211 A HA 0.089 4.421 4.320 0.020 0.000 0.238 211 A C 1.044 178.670 177.584 0.071 0.000 1.070 211 A CA -0.090 52.014 52.037 0.111 0.000 0.770 211 A CB 0.386 19.459 19.000 0.122 0.000 1.008 211 A HN 0.217 nan 8.150 nan 0.000 0.497 212 R N 0.736 121.274 120.500 0.064 0.000 2.115 212 R HA 0.001 4.353 4.340 0.020 0.000 0.226 212 R C -0.292 176.032 176.300 0.040 0.000 1.100 212 R CA 0.952 57.079 56.100 0.045 0.000 0.980 212 R CB -0.014 30.308 30.300 0.038 0.000 0.875 212 R HN 0.743 nan 8.270 nan 0.000 0.445 213 N N 0.067 118.790 118.700 0.040 0.000 2.336 213 N HA 0.249 5.001 4.740 0.020 0.000 0.290 213 N C -1.604 173.907 175.510 0.002 0.000 1.058 213 N CA -0.353 52.709 53.050 0.019 0.000 0.865 213 N CB 3.268 41.764 38.487 0.015 0.000 1.581 213 N HN -0.229 nan 8.380 nan 0.000 0.480 214 V N 2.962 122.859 119.914 -0.028 0.000 2.531 214 V HA 0.551 4.683 4.120 0.020 0.000 0.301 214 V C -0.229 175.789 176.094 -0.127 0.000 1.034 214 V CA -0.601 61.655 62.300 -0.073 0.000 0.865 214 V CB 1.779 33.550 31.823 -0.088 0.000 0.995 214 V HN 0.523 nan 8.190 nan 0.000 0.424 215 I N 5.035 125.529 120.570 -0.126 0.000 2.389 215 I HA 0.494 4.676 4.170 0.020 0.000 0.288 215 I C -0.601 175.405 176.117 -0.184 0.000 0.999 215 I CA -0.817 60.397 61.300 -0.143 0.000 1.129 215 I CB 2.013 39.971 38.000 -0.069 0.000 1.288 215 I HN 0.258 nan 8.210 nan 0.000 0.444 216 V N 7.494 127.234 119.914 -0.290 0.000 2.370 216 V HA 0.409 4.541 4.120 0.020 0.000 0.283 216 V C -0.215 175.813 176.094 -0.111 0.000 1.023 216 V CA -0.497 61.638 62.300 -0.275 0.000 0.857 216 V CB 1.446 32.940 31.823 -0.550 0.000 0.985 216 V HN 0.420 nan 8.190 nan 0.000 0.443 217 L N 4.951 126.130 121.223 -0.074 0.000 2.305 217 L HA 0.907 5.259 4.340 0.020 0.000 0.284 217 L C 0.128 176.981 176.870 -0.029 0.000 1.013 217 L CA 0.037 54.854 54.840 -0.040 0.000 0.819 217 L CB 1.674 43.689 42.059 -0.074 0.000 1.227 217 L HN 0.796 nan 8.230 nan 0.000 0.417 218 A N 1.646 124.470 122.820 0.007 0.000 2.589 218 A HA 0.879 5.211 4.320 0.020 0.000 0.296 218 A C -0.573 177.015 177.584 0.007 0.000 1.062 218 A CA -0.305 51.729 52.037 -0.005 0.000 0.686 218 A CB 1.826 20.820 19.000 -0.009 0.000 1.282 218 A HN 0.596 nan 8.150 nan 0.000 0.404 219 T N -1.452 113.098 114.554 -0.007 0.000 2.883 219 T HA 0.940 5.302 4.350 0.020 0.000 0.296 219 T C 0.065 174.765 174.700 -0.001 0.000 1.117 219 T CA -0.194 61.907 62.100 0.002 0.000 1.006 219 T CB 1.426 70.296 68.868 0.003 0.000 1.191 219 T HN 2.741 nan 8.240 nan 0.000 0.508 220 G N -0.466 108.338 108.800 0.007 0.000 3.069 220 G HA2 0.453 4.425 3.960 0.020 0.000 0.686 220 G HA3 0.453 4.425 3.960 0.020 0.000 0.686 220 G C 0.585 175.498 174.900 0.021 0.000 1.161 220 G CA -0.221 44.888 45.100 0.014 0.000 0.804 220 G HN 1.539 nan 8.290 nan 0.000 0.608 221 A N 1.294 124.132 122.820 0.030 0.000 1.972 221 A HA 0.023 4.355 4.320 0.020 0.000 0.219 221 A C 2.173 179.800 177.584 0.073 0.000 1.169 221 A CA 2.195 54.257 52.037 0.042 0.000 0.635 221 A CB -0.239 18.784 19.000 0.038 0.000 0.810 221 A HN 1.451 nan 8.150 nan 0.000 0.446 222 E N 0.588 120.836 120.200 0.079 0.000 2.472 222 E HA -0.147 4.215 4.350 0.020 0.000 0.200 222 E C 0.826 177.527 176.600 0.169 0.000 1.046 222 E CA 1.190 57.667 56.400 0.129 0.000 0.871 222 E CB -0.212 29.551 29.700 0.106 0.000 0.806 222 E HN 0.667 nan 8.360 nan 0.000 0.533 223 K N -0.200 120.238 120.400 0.064 0.000 2.413 223 K HA 0.161 4.493 4.320 0.020 0.000 0.204 223 K C 2.028 178.546 176.600 -0.136 0.000 1.041 223 K CA 0.511 56.758 56.287 -0.066 0.000 1.082 223 K CB 0.908 33.356 32.500 -0.086 0.000 0.871 223 K HN 0.107 nan 8.250 nan 0.000 0.535 224 K N 1.985 122.380 120.400 -0.008 0.000 2.097 224 K HA -0.137 4.195 4.320 0.020 0.000 0.206 224 K C 1.546 178.142 176.600 -0.008 0.000 1.049 224 K CA 1.484 57.763 56.287 -0.012 0.000 0.933 224 K CB -1.315 31.209 32.500 0.041 0.000 0.717 224 K HN 0.563 nan 8.250 nan 0.000 0.442 225 W N 0.679 121.975 121.300 -0.005 0.000 2.342 225 W HA -0.183 4.490 4.660 0.022 0.000 0.297 225 W C 1.351 177.867 176.519 -0.005 0.000 1.213 225 W CA 1.303 58.647 57.345 -0.002 0.000 1.251 225 W CB -1.110 28.355 29.460 0.009 0.000 1.136 225 W HN 0.052 nan 8.180 nan 0.000 0.526 226 V N 2.084 121.371 119.914 -1.045 0.000 2.261 226 V HA -0.335 3.797 4.120 0.020 0.000 0.246 226 V C 2.714 178.537 176.094 -0.451 0.000 1.047 226 V CA 2.345 64.028 62.300 -1.028 0.000 1.015 226 V CB -1.433 29.823 31.823 -0.946 0.000 0.642 226 V HN 0.095 nan 8.190 nan 0.000 0.446 227 V N 0.341 120.065 119.914 -0.317 0.000 2.261 227 V HA -0.279 3.853 4.120 0.020 0.000 0.246 227 V C 2.361 178.329 176.094 -0.211 0.000 1.047 227 V CA 2.317 64.461 62.300 -0.260 0.000 1.015 227 V CB -0.821 30.861 31.823 -0.235 0.000 0.642 227 V HN 0.536 nan 8.190 nan 0.000 0.446 228 D N 0.807 121.129 120.400 -0.130 0.000 2.116 228 D HA -0.164 4.488 4.640 0.020 0.000 0.193 228 D C 2.187 178.473 176.300 -0.022 0.000 0.998 228 D CA 1.851 55.819 54.000 -0.054 0.000 0.836 228 D CB -0.742 40.072 40.800 0.022 0.000 0.951 228 D HN 0.495 nan 8.370 nan 0.000 0.449 229 G N 0.279 109.071 108.800 -0.013 0.000 2.448 229 G HA2 -0.180 3.792 3.960 0.020 0.000 0.219 229 G HA3 -0.180 3.792 3.960 0.020 0.000 0.219 229 G C 1.795 176.689 174.900 -0.010 0.000 1.127 229 G CA 0.259 45.379 45.100 0.033 0.000 0.766 229 G HN 0.276 nan 8.290 nan 0.000 0.552 230 I N 0.046 120.574 120.570 -0.070 0.000 2.277 230 I HA -0.010 4.172 4.170 0.020 0.000 0.243 230 I C 2.460 178.610 176.117 0.056 0.000 1.094 230 I CA 0.638 61.919 61.300 -0.031 0.000 1.393 230 I CB -0.067 37.919 38.000 -0.024 0.000 1.078 230 I HN 0.090 nan 8.210 nan 0.000 0.417 231 L N 0.664 121.887 121.223 -0.001 0.000 2.313 231 L HA 0.101 4.453 4.340 0.020 0.000 0.214 231 L C 1.430 178.328 176.870 0.047 0.000 1.119 231 L CA -0.315 54.542 54.840 0.028 0.000 0.809 231 L CB -0.578 41.411 42.059 -0.116 0.000 0.933 231 L HN 0.116 nan 8.230 nan 0.000 0.449 232 A N 0.642 123.483 122.820 0.036 0.000 2.567 232 A HA -0.091 4.241 4.320 0.020 0.000 0.240 232 A C 0.971 178.593 177.584 0.063 0.000 1.053 232 A CA -0.065 51.999 52.037 0.046 0.000 0.755 232 A CB 0.061 19.096 19.000 0.059 0.000 0.978 232 A HN 0.231 nan 8.150 nan 0.000 0.507 233 D N 0.971 121.402 120.400 0.052 0.000 2.133 233 D HA -0.080 4.572 4.640 0.020 0.000 0.195 233 D C 0.575 176.910 176.300 0.060 0.000 0.997 233 D CA 2.025 56.059 54.000 0.056 0.000 0.840 233 D CB -0.110 40.713 40.800 0.038 0.000 0.947 233 D HN 0.627 nan 8.370 nan 0.000 0.452 234 T N 0.095 114.684 114.554 0.059 0.000 2.856 234 T HA 0.618 4.980 4.350 0.020 0.000 0.283 234 T C -0.209 174.546 174.700 0.091 0.000 1.008 234 T CA -0.889 61.252 62.100 0.067 0.000 0.997 234 T CB 2.379 71.281 68.868 0.057 0.000 0.992 234 T HN 0.042 nan 8.240 nan 0.000 0.454 235 A N 2.279 125.155 122.820 0.092 0.000 2.409 235 A HA 0.559 4.891 4.320 0.020 0.000 0.262 235 A C -0.312 177.373 177.584 0.168 0.000 1.113 235 A CA -0.034 52.067 52.037 0.106 0.000 0.790 235 A CB -0.302 18.743 19.000 0.075 0.000 1.046 235 A HN 0.995 nan 8.150 nan 0.000 0.496 236 H N 1.484 120.591 119.070 0.062 0.000 3.179 236 H HA 0.319 4.886 4.556 0.020 0.000 0.331 236 H C -0.476 174.900 175.328 0.080 0.000 1.013 236 H CA -0.471 55.612 56.048 0.059 0.000 1.430 236 H CB 0.520 30.310 29.762 0.047 0.000 1.895 236 H HN 0.693 nan 8.280 nan 0.000 0.468 237 K N 2.188 122.381 120.400 -0.346 0.000 3.148 237 K HA -0.153 4.179 4.320 0.020 0.000 0.267 237 K C -0.240 176.406 176.600 0.077 0.000 0.996 237 K CA 0.831 57.012 56.287 -0.176 0.000 0.737 237 K CB -1.857 30.500 32.500 -0.239 0.000 1.308 237 K HN 0.663 nan 8.250 nan 0.000 0.470 238 A N 1.762 124.640 122.820 0.095 0.000 2.462 238 A HA 0.362 4.694 4.320 0.020 0.000 0.243 238 A C -1.221 176.500 177.584 0.229 0.000 1.076 238 A CA -0.758 51.375 52.037 0.161 0.000 0.773 238 A CB 0.004 19.061 19.000 0.094 0.000 1.010 238 A HN 0.159 nan 8.150 nan 0.000 0.493 239 P HA 0.163 nan 4.420 nan 0.000 0.274 239 P C 1.062 178.407 177.300 0.074 0.000 1.231 239 P CA -0.461 62.706 63.100 0.113 0.000 0.790 239 P CB 0.852 32.367 31.700 -0.309 0.000 0.951 240 V N 2.230 122.211 119.914 0.112 0.000 2.278 240 V HA -0.323 3.809 4.120 0.020 0.000 0.251 240 V C 2.585 178.747 176.094 0.114 0.000 1.062 240 V CA 2.943 65.332 62.300 0.148 0.000 1.038 240 V CB -1.680 30.245 31.823 0.170 0.000 0.646 240 V HN 0.758 nan 8.190 nan 0.000 0.447 241 A N -0.447 122.337 122.820 -0.059 0.000 2.234 241 A HA -0.240 4.092 4.320 0.020 0.000 0.216 241 A C 2.315 179.693 177.584 -0.344 0.000 1.167 241 A CA 1.614 53.475 52.037 -0.294 0.000 0.698 241 A CB -0.762 18.071 19.000 -0.278 0.000 0.779 241 A HN 0.551 nan 8.150 nan 0.000 0.475 242 R N -0.267 120.138 120.500 -0.157 0.000 2.241 242 R HA -0.157 4.195 4.340 0.020 0.000 0.224 242 R C 1.713 177.920 176.300 -0.155 0.000 1.101 242 R CA 1.564 57.585 56.100 -0.133 0.000 0.995 242 R CB -0.540 29.738 30.300 -0.038 0.000 0.870 242 R HN 0.693 nan 8.270 nan 0.000 0.463 243 F N 0.036 119.940 119.950 -0.077 0.000 2.307 243 F HA -0.117 4.422 4.527 0.020 0.000 0.301 243 F C 1.221 176.936 175.800 -0.142 0.000 1.076 243 F CA 0.878 58.824 58.000 -0.090 0.000 1.383 243 F CB -0.613 38.354 39.000 -0.054 0.000 1.055 243 F HN -0.055 nan 8.300 nan 0.000 0.526 244 L N 0.300 121.110 121.223 -0.688 0.000 2.450 244 L HA -0.082 4.270 4.340 0.020 0.000 0.224 244 L C 2.521 179.063 176.870 -0.546 0.000 1.149 244 L CA 0.857 55.390 54.840 -0.511 0.000 0.816 244 L CB -0.759 41.015 42.059 -0.476 0.000 0.932 244 L HN 0.134 nan 8.230 nan 0.000 0.449 245 R N 0.100 120.162 120.500 -0.729 0.000 2.152 245 R HA -0.079 4.273 4.340 0.020 0.000 0.232 245 R C 2.047 178.027 176.300 -0.532 0.000 1.117 245 R CA 1.127 56.496 56.100 -1.217 0.000 0.981 245 R CB -0.404 29.460 30.300 -0.727 0.000 0.870 245 R HN 0.406 nan 8.270 nan 0.000 0.451 246 G N -0.222 108.449 108.800 -0.215 0.000 3.233 246 G HA2 -0.016 3.956 3.960 0.020 0.000 0.227 246 G HA3 -0.016 3.956 3.960 0.020 0.000 0.227 246 G C 0.118 175.024 174.900 0.010 0.000 1.175 246 G CA -0.454 44.616 45.100 -0.049 0.000 0.781 246 G HN 0.180 nan 8.290 nan 0.000 0.542 247 C N 1.417 120.715 119.300 -0.003 0.000 2.657 247 C HA 0.130 4.602 4.460 0.020 0.000 0.420 247 C C 1.656 176.688 174.990 0.069 0.000 1.323 247 C CA -0.303 58.749 59.018 0.056 0.000 1.894 247 C CB 0.798 28.571 27.740 0.056 0.000 2.681 247 C HN 0.525 nan 8.230 nan 0.000 0.613 248 E N 1.275 121.514 120.200 0.064 0.000 2.371 248 E HA 0.060 4.422 4.350 0.020 0.000 0.194 248 E C 1.202 177.838 176.600 0.060 0.000 1.012 248 E CA 0.324 56.759 56.400 0.058 0.000 0.860 248 E CB 0.102 29.828 29.700 0.043 0.000 0.811 248 E HN 0.887 nan 8.360 nan 0.000 0.502 249 G N 0.892 109.730 108.800 0.063 0.000 2.671 249 G HA2 0.215 4.187 3.960 0.020 0.000 0.275 249 G HA3 0.215 4.187 3.960 0.020 0.000 0.275 249 G C 0.006 174.945 174.900 0.065 0.000 1.368 249 G CA -0.657 44.477 45.100 0.055 0.000 1.044 249 G HN -0.053 nan 8.290 nan 0.000 0.543 250 N N -0.541 118.188 118.700 0.048 0.000 2.513 250 N HA 0.287 5.039 4.740 0.020 0.000 0.268 250 N C -0.598 174.933 175.510 0.036 0.000 1.180 250 N CA 0.001 53.078 53.050 0.044 0.000 0.948 250 N CB 1.981 40.483 38.487 0.025 0.000 1.083 250 N HN 0.099 nan 8.380 nan 0.000 0.455 251 V N 1.187 121.132 119.914 0.052 0.000 2.555 251 V HA 0.431 4.563 4.120 0.020 0.000 0.302 251 V C -0.101 175.972 176.094 -0.035 0.000 1.038 251 V CA -0.552 61.750 62.300 0.004 0.000 0.887 251 V CB 1.816 33.728 31.823 0.148 0.000 0.991 251 V HN 0.631 nan 8.190 nan 0.000 0.434 252 S N 3.677 119.291 115.700 -0.144 0.000 2.548 252 S HA 0.796 5.278 4.470 0.020 0.000 0.286 252 S C -1.199 173.278 174.600 -0.206 0.000 1.098 252 S CA -0.422 57.743 58.200 -0.058 0.000 0.930 252 S CB 1.566 64.753 63.200 -0.022 0.000 1.070 252 S HN 0.434 nan 8.310 nan 0.000 0.480 253 F N 1.692 121.636 119.950 -0.009 0.000 2.467 253 F HA 0.522 5.060 4.527 0.018 0.000 0.336 253 F C -0.305 175.507 175.800 0.020 0.000 1.123 253 F CA -0.726 57.268 58.000 -0.009 0.000 0.964 253 F CB 1.062 40.047 39.000 -0.025 0.000 1.136 253 F HN 0.223 nan 8.300 nan 0.000 0.447 254 L N 5.650 126.983 121.223 0.184 0.000 2.295 254 L HA 0.561 4.913 4.340 0.020 0.000 0.281 254 L C -0.772 176.210 176.870 0.186 0.000 1.018 254 L CA -0.303 54.655 54.840 0.196 0.000 0.841 254 L CB 0.862 42.964 42.059 0.072 0.000 1.218 254 L HN 0.541 nan 8.230 nan 0.000 0.424 255 L N 1.902 123.263 121.223 0.229 0.000 2.301 255 L HA 0.577 4.929 4.340 0.020 0.000 0.264 255 L C -0.417 176.541 176.870 0.147 0.000 1.016 255 L CA -1.038 53.886 54.840 0.140 0.000 0.821 255 L CB 2.047 44.148 42.059 0.069 0.000 1.346 255 L HN 0.497 nan 8.230 nan 0.000 0.429 256 D N -0.331 120.116 120.400 0.077 0.000 2.478 256 D HA 0.193 4.845 4.640 0.020 0.000 0.263 256 D C 0.353 176.667 176.300 0.024 0.000 1.153 256 D CA -0.533 53.504 54.000 0.061 0.000 1.038 256 D CB 1.135 41.960 40.800 0.042 0.000 1.120 256 D HN 0.351 nan 8.370 nan 0.000 0.564 257 K N -0.685 119.724 120.400 0.015 0.000 2.097 257 K HA -0.096 4.236 4.320 0.020 0.000 0.205 257 K C 1.830 178.428 176.600 -0.003 0.000 1.050 257 K CA 1.238 57.524 56.287 -0.002 0.000 0.938 257 K CB 0.004 32.503 32.500 -0.001 0.000 0.718 257 K HN 0.331 nan 8.250 nan 0.000 0.442 258 E N 0.910 121.113 120.200 0.005 0.000 2.077 258 E HA -0.130 4.232 4.350 0.020 0.000 0.193 258 E C 1.788 178.390 176.600 0.003 0.000 0.989 258 E CA 0.862 57.266 56.400 0.007 0.000 0.800 258 E CB -0.064 29.644 29.700 0.012 0.000 0.746 258 E HN 0.244 nan 8.360 nan 0.000 0.452 259 I N -0.409 120.160 120.570 -0.001 0.000 2.617 259 I HA -0.101 4.081 4.170 0.020 0.000 0.256 259 I C 1.374 177.472 176.117 -0.032 0.000 1.167 259 I CA 0.704 61.996 61.300 -0.014 0.000 1.469 259 I CB 0.108 38.099 38.000 -0.015 0.000 1.098 259 I HN 0.076 nan 8.210 nan 0.000 0.436 260 A N -0.522 122.279 122.820 -0.031 0.000 2.345 260 A HA 0.062 4.394 4.320 0.020 0.000 0.225 260 A C 1.647 179.206 177.584 -0.040 0.000 1.243 260 A CA -0.117 51.890 52.037 -0.049 0.000 0.875 260 A CB -0.387 18.583 19.000 -0.050 0.000 0.929 260 A HN 0.377 nan 8.150 nan 0.000 0.502 261 E N 0.119 120.305 120.200 -0.024 0.000 2.396 261 E HA -0.171 4.191 4.350 0.020 0.000 0.200 261 E C 0.950 177.539 176.600 -0.018 0.000 1.023 261 E CA 1.195 57.585 56.400 -0.017 0.000 0.857 261 E CB -0.160 29.537 29.700 -0.005 0.000 0.775 261 E HN 0.792 nan 8.360 nan 0.000 0.525 262 N N -0.597 118.089 118.700 -0.023 0.000 2.220 262 N HA 0.040 4.792 4.740 0.020 0.000 0.195 262 N C -0.770 174.718 175.510 -0.037 0.000 1.123 262 N CA -0.431 52.606 53.050 -0.022 0.000 0.874 262 N CB 0.550 39.030 38.487 -0.011 0.000 0.995 262 N HN -0.057 nan 8.380 nan 0.000 0.498 263 L N 2.198 123.390 121.223 -0.053 0.000 2.456 263 L HA 0.193 4.545 4.340 0.020 0.000 0.277 263 L C 0.854 177.692 176.870 -0.054 0.000 1.124 263 L CA -0.241 54.559 54.840 -0.067 0.000 0.880 263 L CB -0.548 41.457 42.059 -0.090 0.000 1.192 263 L HN 0.066 nan 8.230 nan 0.000 0.463 264 A N 0.000 122.791 122.820 -0.048 0.000 2.254 264 A HA 0.000 4.332 4.320 0.020 0.000 0.244 264 A CA 0.000 52.014 52.037 -0.039 0.000 0.836 264 A CB 0.000 18.979 19.000 -0.035 0.000 0.831 264 A HN 0.000 nan 8.150 nan 0.000 0.486