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 3l2y_1_J DATA FIRST_RESID 1 DATA SEQUENCE QTDMSRKAFV FPKESDTSYV SLKAPLTKPL KAFTVcLHFY TELSSTRGYS DATA SEQUENCE IFSYATKRQD NEILIFWSKD IGYSFTVGGS EILFEVPEVT VAPVHIcTSW DATA SEQUENCE ESASGIVEFW VDGKPRVRKS LKKGYTVGAE ASIILGQEQD SFGGNFEGSQ DATA SEQUENCE SLVGDIGNVN MWDFVLSPDE INTIYLGGPF SPNVLNWRAL KYEVQGEVFT DATA SEQUENCE KPQLWP 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.996 176.000 -0.007 0.000 1.003 1 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 1 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 2 T N 0.705 115.268 114.554 0.014 0.000 2.867 2 T HA 0.375 4.725 4.350 -0.000 0.000 0.282 2 T C -0.562 174.103 174.700 -0.059 0.000 1.000 2 T CA -0.646 61.457 62.100 0.005 0.000 1.042 2 T CB 1.060 69.990 68.868 0.102 0.000 0.973 2 T HN 0.335 nan 8.240 nan 0.000 0.465 3 D N 3.071 123.427 120.400 -0.074 0.000 2.393 3 D HA 0.119 4.759 4.640 -0.000 0.000 0.232 3 D C 0.640 176.827 176.300 -0.187 0.000 1.192 3 D CA -0.445 53.490 54.000 -0.108 0.000 0.882 3 D CB 0.570 41.335 40.800 -0.058 0.000 1.038 3 D HN 0.253 nan 8.370 nan 0.000 0.499 4 M N 1.462 120.824 119.600 -0.398 0.000 2.563 4 M HA 0.042 4.522 4.480 -0.000 0.000 0.231 4 M C 0.569 176.748 176.300 -0.202 0.000 1.136 4 M CA -0.027 54.911 55.300 -0.603 0.000 1.026 4 M CB -0.943 30.671 32.600 -1.644 0.000 1.597 4 M HN 0.141 nan 8.290 nan 0.000 0.495 5 S N 1.821 117.513 115.700 -0.013 0.000 2.702 5 S HA -0.056 4.414 4.470 -0.000 0.000 0.314 5 S C 1.253 175.936 174.600 0.138 0.000 1.244 5 S CA 0.583 58.882 58.200 0.164 0.000 1.058 5 S CB 0.072 63.319 63.200 0.078 0.000 0.783 5 S HN 0.518 nan 8.310 nan 0.000 0.503 6 R N 1.019 121.638 120.500 0.199 0.000 3.892 6 R HA -0.154 4.186 4.340 -0.000 0.000 0.441 6 R C -0.956 175.360 176.300 0.026 0.000 1.052 6 R CA 1.712 57.858 56.100 0.077 0.000 1.190 6 R CB -1.985 28.328 30.300 0.022 0.000 1.808 6 R HN 0.703 nan 8.270 nan 0.000 0.538 7 K N -0.703 119.768 120.400 0.119 0.000 2.340 7 K HA 0.863 5.183 4.320 -0.000 0.000 0.244 7 K C -0.827 175.858 176.600 0.141 0.000 0.973 7 K CA -0.448 55.855 56.287 0.027 0.000 0.828 7 K CB 2.125 34.584 32.500 -0.070 0.000 1.226 7 K HN 0.174 nan 8.250 nan 0.000 0.437 8 A N 1.173 123.986 122.820 -0.012 0.000 2.515 8 A HA 0.713 5.033 4.320 -0.000 0.000 0.296 8 A C -1.561 176.000 177.584 -0.039 0.000 1.094 8 A CA -0.712 51.368 52.037 0.072 0.000 0.718 8 A CB 0.587 19.579 19.000 -0.013 0.000 1.307 8 A HN 0.490 nan 8.150 nan 0.000 0.408 9 F N 0.607 120.725 119.950 0.280 0.000 2.396 9 F HA 0.509 5.036 4.527 0.000 0.000 0.343 9 F C 0.333 176.156 175.800 0.038 0.000 1.104 9 F CA -0.358 57.686 58.000 0.074 0.000 1.161 9 F CB 1.673 40.715 39.000 0.071 0.000 1.146 9 F HN 0.210 nan 8.300 nan 0.000 0.522 10 V N 4.444 124.393 119.914 0.059 0.000 2.448 10 V HA 0.357 4.477 4.120 -0.000 0.000 0.295 10 V C -0.750 175.272 176.094 -0.121 0.000 1.025 10 V CA -0.893 61.460 62.300 0.088 0.000 0.859 10 V CB 1.312 33.224 31.823 0.147 0.000 0.988 10 V HN 0.480 nan 8.190 nan 0.000 0.431 11 F N 5.656 125.716 119.950 0.184 0.000 2.363 11 F HA 0.406 4.933 4.527 -0.000 0.000 0.366 11 F C -1.719 174.147 175.800 0.110 0.000 1.083 11 F CA -1.987 56.090 58.000 0.129 0.000 1.176 11 F CB 1.392 40.438 39.000 0.077 0.000 1.432 11 F HN 0.375 nan 8.300 nan 0.000 0.482 12 P HA -0.108 nan 4.420 nan 0.000 0.218 12 P C -0.468 176.904 177.300 0.121 0.000 1.149 12 P CA 1.322 64.519 63.100 0.161 0.000 0.817 12 P CB 0.200 32.000 31.700 0.166 0.000 0.785 13 K N -1.249 119.234 120.400 0.138 0.000 2.480 13 K HA 0.414 4.734 4.320 -0.000 0.000 0.258 13 K C -0.690 175.967 176.600 0.094 0.000 0.990 13 K CA -1.096 55.248 56.287 0.094 0.000 0.857 13 K CB 1.513 34.059 32.500 0.077 0.000 1.384 13 K HN -0.274 nan 8.250 nan 0.000 0.446 14 E N 1.354 121.592 120.200 0.063 0.000 2.465 14 E HA 0.041 4.391 4.350 -0.000 0.000 0.260 14 E C -0.854 175.787 176.600 0.068 0.000 0.980 14 E CA 0.275 56.709 56.400 0.055 0.000 0.927 14 E CB 0.495 30.221 29.700 0.043 0.000 0.934 14 E HN 0.664 nan 8.360 nan 0.000 0.459 15 S N 2.640 118.382 115.700 0.070 0.000 2.643 15 S HA 0.232 4.702 4.470 -0.000 0.000 0.270 15 S C -0.342 174.306 174.600 0.080 0.000 1.166 15 S CA -0.732 57.515 58.200 0.080 0.000 0.815 15 S CB 1.536 64.794 63.200 0.096 0.000 1.139 15 S HN 0.519 nan 8.310 nan 0.000 0.472 16 D N -0.856 119.607 120.400 0.105 0.000 2.474 16 D HA 0.319 4.959 4.640 -0.000 0.000 0.213 16 D C 0.912 177.340 176.300 0.214 0.000 1.120 16 D CA 0.669 54.755 54.000 0.143 0.000 0.836 16 D CB 0.681 41.558 40.800 0.129 0.000 1.019 16 D HN 0.597 nan 8.370 nan 0.000 0.507 17 T N -1.658 113.006 114.554 0.182 0.000 2.993 17 T HA 0.210 4.560 4.350 -0.000 0.000 0.260 17 T C 0.332 175.175 174.700 0.239 0.000 0.939 17 T CA -0.230 62.016 62.100 0.243 0.000 0.886 17 T CB 0.743 69.707 68.868 0.160 0.000 1.209 17 T HN -0.162 nan 8.240 nan 0.000 0.518 18 S N 2.647 118.448 115.700 0.168 0.000 2.457 18 S HA 0.701 5.171 4.470 -0.000 0.000 0.289 18 S C -0.912 173.840 174.600 0.254 0.000 1.163 18 S CA -0.762 57.527 58.200 0.148 0.000 1.078 18 S CB 0.326 63.630 63.200 0.175 0.000 0.987 18 S HN 0.572 nan 8.310 nan 0.000 0.482 19 Y N -0.614 119.715 120.300 0.047 0.000 2.741 19 Y HA 0.713 5.263 4.550 -0.000 0.000 0.339 19 Y C -1.878 174.018 175.900 -0.007 0.000 1.226 19 Y CA -1.409 56.707 58.100 0.026 0.000 1.072 19 Y CB 0.496 38.768 38.460 -0.315 0.000 1.331 19 Y HN 0.283 nan 8.280 nan 0.000 0.453 20 V N 1.692 121.668 119.914 0.103 0.000 2.604 20 V HA 0.632 4.752 4.120 -0.000 0.000 0.305 20 V C -0.620 175.533 176.094 0.100 0.000 1.043 20 V CA -0.656 61.581 62.300 -0.106 0.000 0.888 20 V CB 1.717 33.268 31.823 -0.453 0.000 0.995 20 V HN 0.818 nan 8.190 nan 0.000 0.429 21 S N 4.356 120.111 115.700 0.091 0.000 2.433 21 S HA 0.698 5.168 4.470 -0.000 0.000 0.310 21 S C -0.898 173.773 174.600 0.117 0.000 1.097 21 S CA -0.495 57.781 58.200 0.126 0.000 1.103 21 S CB 0.530 63.819 63.200 0.148 0.000 0.992 21 S HN 0.438 nan 8.310 nan 0.000 0.469 22 L N 5.502 126.788 121.223 0.105 0.000 2.289 22 L HA 0.556 4.896 4.340 -0.000 0.000 0.285 22 L C -0.008 176.924 176.870 0.103 0.000 1.049 22 L CA -0.161 54.774 54.840 0.159 0.000 0.804 22 L CB 1.327 43.514 42.059 0.212 0.000 1.195 22 L HN 0.535 nan 8.230 nan 0.000 0.428 23 K N 3.296 123.766 120.400 0.117 0.000 2.240 23 K HA 0.715 5.035 4.320 -0.000 0.000 0.271 23 K C -0.622 176.035 176.600 0.095 0.000 1.018 23 K CA -0.364 55.970 56.287 0.079 0.000 0.874 23 K CB 1.784 34.321 32.500 0.061 0.000 1.098 23 K HN 0.597 nan 8.250 nan 0.000 0.458 24 A N 4.080 126.952 122.820 0.088 0.000 2.288 24 A HA 0.521 4.841 4.320 -0.000 0.000 0.320 24 A C -1.955 175.684 177.584 0.092 0.000 1.217 24 A CA -1.372 50.730 52.037 0.108 0.000 0.840 24 A CB 0.605 19.692 19.000 0.145 0.000 1.179 24 A HN 0.376 nan 8.150 nan 0.000 0.504 25 P HA 0.102 nan 4.420 nan 0.000 0.259 25 P C -0.160 177.192 177.300 0.086 0.000 1.480 25 P CA -0.217 62.929 63.100 0.076 0.000 0.842 25 P CB -0.247 31.494 31.700 0.069 0.000 1.513 26 L N 0.269 121.554 121.223 0.103 0.000 2.456 26 L HA 0.129 4.469 4.340 -0.000 0.000 0.272 26 L C 1.499 178.432 176.870 0.104 0.000 1.189 26 L CA 1.044 55.956 54.840 0.121 0.000 0.846 26 L CB 0.284 42.437 42.059 0.157 0.000 1.111 26 L HN -0.042 nan 8.230 nan 0.000 0.475 27 T N 2.556 117.173 114.554 0.105 0.000 3.238 27 T HA 0.181 4.531 4.350 -0.000 0.000 0.242 27 T C 0.523 175.281 174.700 0.097 0.000 0.980 27 T CA -0.113 62.040 62.100 0.089 0.000 1.235 27 T CB 0.166 69.078 68.868 0.074 0.000 1.069 27 T HN 0.383 nan 8.240 nan 0.000 0.407 28 K N 2.952 123.416 120.400 0.107 0.000 2.448 28 K HA 0.282 4.602 4.320 -0.000 0.000 0.278 28 K C -2.502 174.179 176.600 0.134 0.000 1.009 28 K CA -1.579 54.775 56.287 0.110 0.000 0.995 28 K CB 0.663 33.233 32.500 0.116 0.000 0.917 28 K HN 0.343 nan 8.250 nan 0.000 0.481 29 P HA 0.022 nan 4.420 nan 0.000 0.268 29 P C -0.500 176.915 177.300 0.192 0.000 1.208 29 P CA -0.390 62.797 63.100 0.145 0.000 0.777 29 P CB 0.396 32.158 31.700 0.103 0.000 0.875 30 L N 3.374 124.747 121.223 0.250 0.000 2.290 30 L HA 0.221 4.561 4.340 -0.000 0.000 0.284 30 L C 1.391 178.519 176.870 0.431 0.000 1.078 30 L CA 0.610 55.654 54.840 0.341 0.000 0.815 30 L CB 0.339 42.633 42.059 0.391 0.000 1.162 30 L HN 0.340 nan 8.230 nan 0.000 0.435 31 K N 2.350 122.960 120.400 0.349 0.000 2.358 31 K HA 0.593 4.913 4.320 -0.000 0.000 0.200 31 K C -0.291 176.358 176.600 0.081 0.000 1.030 31 K CA 0.044 56.488 56.287 0.262 0.000 1.097 31 K CB 0.850 33.428 32.500 0.130 0.000 0.862 31 K HN 0.670 nan 8.250 nan 0.000 0.534 32 A N 1.165 124.155 122.820 0.284 0.000 2.590 32 A HA 0.595 4.915 4.320 -0.000 0.000 0.294 32 A C -1.702 176.143 177.584 0.434 0.000 1.046 32 A CA -0.921 51.212 52.037 0.161 0.000 0.684 32 A CB 0.726 19.741 19.000 0.024 0.000 1.279 32 A HN 0.185 nan 8.150 nan 0.000 0.415 33 F N -1.397 118.737 119.950 0.308 0.000 2.713 33 F HA 0.880 5.407 4.527 -0.000 0.000 0.311 33 F C -0.727 175.145 175.800 0.119 0.000 1.141 33 F CA -0.644 57.486 58.000 0.216 0.000 0.939 33 F CB 1.286 40.424 39.000 0.229 0.000 1.325 33 F HN 0.501 nan 8.300 nan 0.000 0.453 34 T N 1.916 116.655 114.554 0.308 0.000 2.886 34 T HA 0.688 5.038 4.350 -0.000 0.000 0.292 34 T C -1.437 173.455 174.700 0.320 0.000 1.012 34 T CA -0.690 61.489 62.100 0.132 0.000 0.982 34 T CB 1.928 70.640 68.868 -0.260 0.000 1.018 34 T HN 0.636 nan 8.240 nan 0.000 0.451 35 V N 2.163 122.161 119.914 0.139 0.000 2.531 35 V HA 0.545 4.665 4.120 -0.000 0.000 0.301 35 V C -0.427 175.565 176.094 -0.170 0.000 1.034 35 V CA -0.693 61.581 62.300 -0.043 0.000 0.865 35 V CB 1.599 33.217 31.823 -0.341 0.000 0.995 35 V HN 1.075 nan 8.190 nan 0.000 0.424 36 c N 6.057 124.597 118.600 -0.099 0.000 2.561 36 c HA 0.982 5.552 4.570 -0.000 0.000 0.319 36 c C -0.469 173.462 174.090 -0.266 0.000 1.198 36 c CA -0.715 55.468 56.329 -0.244 0.000 1.665 36 c CB 0.961 43.413 42.510 -0.097 0.000 2.258 36 c HN 0.891 nan 8.230 nan 0.000 0.493 37 L N 0.251 121.204 121.223 -0.450 0.000 2.869 37 L HA 0.620 4.960 4.340 -0.000 0.000 0.265 37 L C -1.183 175.438 176.870 -0.415 0.000 1.011 37 L CA -0.550 54.107 54.840 -0.305 0.000 0.913 37 L CB 0.900 42.881 42.059 -0.129 0.000 1.490 37 L HN 0.683 nan 8.230 nan 0.000 0.410 38 H N 0.258 119.135 119.070 -0.321 0.000 2.492 38 H HA 0.874 5.430 4.556 -0.000 0.000 0.345 38 H C -1.234 173.873 175.328 -0.368 0.000 1.136 38 H CA 0.146 55.833 56.048 -0.600 0.000 1.202 38 H CB 1.779 30.695 29.762 -1.410 0.000 1.524 38 H HN 0.707 nan 8.280 nan 0.000 0.506 39 F N 1.062 120.836 119.950 -0.294 0.000 2.685 39 F HA 0.535 5.062 4.527 0.000 0.000 0.315 39 F C -2.351 173.547 175.800 0.164 0.000 1.126 39 F CA -1.157 56.845 58.000 0.002 0.000 0.950 39 F CB 1.456 40.526 39.000 0.117 0.000 1.360 39 F HN 0.422 nan 8.300 nan 0.000 0.469 40 Y N 1.341 121.758 120.300 0.196 0.000 2.298 40 Y HA 0.596 5.146 4.550 0.000 0.000 0.322 40 Y C -1.282 174.702 175.900 0.141 0.000 1.138 40 Y CA -0.986 57.165 58.100 0.085 0.000 1.127 40 Y CB 1.347 39.979 38.460 0.288 0.000 1.178 40 Y HN 1.099 nan 8.280 nan 0.000 0.428 41 T N 3.735 118.351 114.554 0.103 0.000 2.868 41 T HA 0.421 4.771 4.350 -0.000 0.000 0.306 41 T C -0.272 174.314 174.700 -0.191 0.000 1.224 41 T CA -0.440 61.563 62.100 -0.161 0.000 1.012 41 T CB 1.562 70.251 68.868 -0.298 0.000 1.221 41 T HN 0.685 nan 8.240 nan 0.000 0.499 42 E N 1.906 121.975 120.200 -0.218 0.000 2.501 42 E HA 0.136 4.486 4.350 -0.000 0.000 0.200 42 E C 1.040 177.563 176.600 -0.128 0.000 1.016 42 E CA -0.101 56.214 56.400 -0.143 0.000 0.921 42 E CB 0.286 29.916 29.700 -0.117 0.000 1.034 42 E HN 0.308 nan 8.360 nan 0.000 0.468 43 L N 0.587 121.683 121.223 -0.212 0.000 2.291 43 L HA -0.082 4.258 4.340 -0.000 0.000 0.214 43 L C 2.055 178.937 176.870 0.020 0.000 1.120 43 L CA 1.352 56.114 54.840 -0.131 0.000 0.799 43 L CB -0.492 41.407 42.059 -0.268 0.000 0.925 43 L HN 0.019 nan 8.230 nan 0.000 0.446 44 S N -0.581 115.087 115.700 -0.053 0.000 2.402 44 S HA -0.214 4.256 4.470 -0.000 0.000 0.233 44 S C 2.109 176.807 174.600 0.162 0.000 1.030 44 S CA 1.458 59.616 58.200 -0.071 0.000 1.003 44 S CB -0.433 62.475 63.200 -0.488 0.000 0.813 44 S HN 0.699 nan 8.310 nan 0.000 0.477 45 S N 1.256 117.008 115.700 0.087 0.000 2.436 45 S HA -0.071 4.398 4.470 -0.000 0.000 0.228 45 S C 1.890 176.559 174.600 0.115 0.000 1.014 45 S CA 1.277 59.539 58.200 0.104 0.000 0.950 45 S CB -0.643 62.592 63.200 0.057 0.000 0.784 45 S HN 0.718 nan 8.310 nan 0.000 0.504 46 T N -0.492 114.129 114.554 0.111 0.000 3.018 46 T HA 0.372 4.722 4.350 -0.000 0.000 0.246 46 T C 0.514 175.290 174.700 0.126 0.000 1.026 46 T CA -0.071 62.088 62.100 0.098 0.000 1.081 46 T CB -0.032 68.874 68.868 0.064 0.000 0.970 46 T HN 0.760 nan 8.240 nan 0.000 0.475 47 R N -0.757 119.851 120.500 0.180 0.000 2.764 47 R HA 0.641 4.981 4.340 -0.000 0.000 0.276 47 R C -0.305 176.176 176.300 0.301 0.000 1.021 47 R CA -0.890 55.330 56.100 0.199 0.000 0.870 47 R CB 0.250 30.641 30.300 0.152 0.000 1.293 47 R HN 0.090 nan 8.270 nan 0.000 0.469 48 G N -0.369 108.576 108.800 0.242 0.000 2.528 48 G HA2 0.579 4.539 3.960 -0.000 0.000 0.289 48 G HA3 0.579 4.539 3.960 -0.000 0.000 0.289 48 G C -1.283 173.646 174.900 0.049 0.000 1.192 48 G CA -0.458 44.727 45.100 0.142 0.000 0.921 48 G HN 0.713 nan 8.290 nan 0.000 0.512 49 Y N -2.117 117.844 120.300 -0.564 0.000 2.604 49 Y HA 0.661 5.211 4.550 -0.000 0.000 0.331 49 Y C -0.370 174.962 175.900 -0.947 0.000 1.158 49 Y CA -1.442 56.333 58.100 -0.542 0.000 1.056 49 Y CB 1.026 39.336 38.460 -0.250 0.000 1.330 49 Y HN 0.630 nan 8.280 nan 0.000 0.457 50 S N 1.756 117.318 115.700 -0.230 0.000 2.499 50 S HA 0.492 4.962 4.470 -0.000 0.000 0.279 50 S C 0.188 174.791 174.600 0.006 0.000 1.219 50 S CA -0.500 57.690 58.200 -0.017 0.000 1.062 50 S CB 0.234 63.551 63.200 0.194 0.000 0.978 50 S HN 0.737 nan 8.310 nan 0.000 0.489 51 I N 3.303 123.887 120.570 0.023 0.000 2.556 51 I HA 0.319 4.489 4.170 -0.000 0.000 0.251 51 I C -0.009 176.206 176.117 0.163 0.000 1.105 51 I CA 0.352 61.645 61.300 -0.011 0.000 1.436 51 I CB 0.217 38.122 38.000 -0.159 0.000 1.139 51 I HN 0.636 nan 8.210 nan 0.000 0.438 52 F N 0.598 120.584 119.950 0.061 0.000 2.730 52 F HA 0.442 4.969 4.527 0.000 0.000 0.335 52 F C -0.553 175.318 175.800 0.119 0.000 1.212 52 F CA -0.607 57.450 58.000 0.094 0.000 1.016 52 F CB 1.501 40.569 39.000 0.113 0.000 1.290 52 F HN -0.363 nan 8.300 nan 0.000 0.495 53 S N 6.008 121.547 115.700 -0.269 0.000 2.474 53 S HA 0.455 4.925 4.470 -0.000 0.000 0.321 53 S C -1.764 172.660 174.600 -0.294 0.000 1.080 53 S CA -0.286 57.813 58.200 -0.168 0.000 1.106 53 S CB 0.454 63.602 63.200 -0.086 0.000 0.984 53 S HN 0.594 nan 8.310 nan 0.000 0.464 54 Y N 4.477 124.609 120.300 -0.280 0.000 2.376 54 Y HA 0.652 5.202 4.550 -0.000 0.000 0.326 54 Y C -0.343 175.485 175.900 -0.120 0.000 0.970 54 Y CA -0.563 57.396 58.100 -0.234 0.000 1.248 54 Y CB 0.760 39.141 38.460 -0.132 0.000 1.117 54 Y HN 0.778 nan 8.280 nan 0.000 0.476 55 A N 4.022 126.727 122.820 -0.192 0.000 2.337 55 A HA 0.847 5.167 4.320 -0.000 0.000 0.331 55 A C -0.498 177.098 177.584 0.020 0.000 1.137 55 A CA -0.562 51.440 52.037 -0.059 0.000 0.807 55 A CB 1.317 20.261 19.000 -0.092 0.000 1.250 55 A HN 0.630 nan 8.150 nan 0.000 0.468 56 T N 0.642 115.311 114.554 0.190 0.000 2.942 56 T HA 0.307 4.657 4.350 -0.000 0.000 0.289 56 T C 1.048 175.917 174.700 0.281 0.000 1.044 56 T CA -0.737 61.526 62.100 0.272 0.000 1.023 56 T CB 1.315 70.281 68.868 0.165 0.000 1.123 56 T HN 0.605 nan 8.240 nan 0.000 0.512 57 K N 1.058 121.451 120.400 -0.012 0.000 2.211 57 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 57 K C 1.885 178.464 176.600 -0.035 0.000 1.047 57 K CA 1.285 57.465 56.287 -0.179 0.000 0.935 57 K CB 0.042 32.319 32.500 -0.373 0.000 0.728 57 K HN 0.409 nan 8.250 nan 0.000 0.452 58 R N 0.193 120.694 120.500 0.003 0.000 2.189 58 R HA 0.019 4.359 4.340 -0.000 0.000 0.203 58 R C 0.636 176.963 176.300 0.045 0.000 1.012 58 R CA 0.330 56.442 56.100 0.019 0.000 1.015 58 R CB 0.259 30.573 30.300 0.025 0.000 0.938 58 R HN 0.008 nan 8.270 nan 0.000 0.472 59 Q N 0.759 120.602 119.800 0.073 0.000 2.275 59 Q HA 0.040 4.380 4.340 -0.000 0.000 0.266 59 Q C -0.537 175.501 176.000 0.064 0.000 1.002 59 Q CA -0.422 55.419 55.803 0.064 0.000 0.761 59 Q CB 1.552 30.341 28.738 0.086 0.000 1.255 59 Q HN 0.091 nan 8.270 nan 0.000 0.446 60 D N 2.246 122.663 120.400 0.029 0.000 2.224 60 D HA -0.083 4.557 4.640 -0.000 0.000 0.205 60 D C -0.382 175.919 176.300 0.001 0.000 0.965 60 D CA 0.623 54.631 54.000 0.014 0.000 0.852 60 D CB 0.248 41.042 40.800 -0.010 0.000 0.947 60 D HN 0.393 nan 8.370 nan 0.000 0.494 61 N N 0.607 119.298 118.700 -0.015 0.000 2.761 61 N HA 0.082 4.822 4.740 -0.000 0.000 0.317 61 N C 0.642 176.122 175.510 -0.049 0.000 1.546 61 N CA -0.188 52.838 53.050 -0.040 0.000 1.015 61 N CB 1.169 39.602 38.487 -0.090 0.000 1.343 61 N HN 0.146 nan 8.380 nan 0.000 0.504 62 E N 0.785 121.008 120.200 0.038 0.000 2.047 62 E HA 0.096 4.446 4.350 -0.000 0.000 0.191 62 E C -0.220 176.321 176.600 -0.099 0.000 0.987 62 E CA 1.252 57.683 56.400 0.052 0.000 0.799 62 E CB 0.282 30.142 29.700 0.268 0.000 0.752 62 E HN 0.382 nan 8.360 nan 0.000 0.449 63 I N 0.995 121.538 120.570 -0.045 0.000 2.478 63 I HA 0.298 4.468 4.170 -0.000 0.000 0.287 63 I C -1.416 174.733 176.117 0.053 0.000 1.042 63 I CA -1.050 60.152 61.300 -0.164 0.000 1.067 63 I CB 2.040 39.799 38.000 -0.402 0.000 1.233 63 I HN -0.011 nan 8.210 nan 0.000 0.431 64 L N 8.349 129.576 121.223 0.007 0.000 2.441 64 L HA 0.600 4.940 4.340 -0.000 0.000 0.270 64 L C -1.168 175.870 176.870 0.279 0.000 0.973 64 L CA -0.080 54.849 54.840 0.148 0.000 0.842 64 L CB 1.472 43.562 42.059 0.051 0.000 1.239 64 L HN 0.418 nan 8.230 nan 0.000 0.406 65 I N 5.402 126.238 120.570 0.443 0.000 2.315 65 I HA 0.413 4.583 4.170 -0.000 0.000 0.291 65 I C -0.912 175.465 176.117 0.432 0.000 1.006 65 I CA -0.282 61.325 61.300 0.511 0.000 1.265 65 I CB 1.070 39.352 38.000 0.470 0.000 1.387 65 I HN 0.559 nan 8.210 nan 0.000 0.475 66 F N 6.685 126.766 119.950 0.218 0.000 2.601 66 F HA 0.440 4.967 4.527 -0.000 0.000 0.309 66 F C -1.558 174.258 175.800 0.027 0.000 1.089 66 F CA -0.739 57.302 58.000 0.070 0.000 0.940 66 F CB 2.300 41.312 39.000 0.020 0.000 1.273 66 F HN 0.445 nan 8.300 nan 0.000 0.450 67 W N 6.243 127.013 121.300 -0.883 0.000 2.329 67 W HA 0.522 5.182 4.660 -0.000 0.000 0.312 67 W C -1.226 174.939 176.519 -0.591 0.000 1.054 67 W CA -0.720 56.151 57.345 -0.790 0.000 1.245 67 W CB 1.662 30.280 29.460 -1.403 0.000 1.255 67 W HN 0.665 nan 8.180 nan 0.000 0.436 68 S N 5.208 120.533 115.700 -0.625 0.000 2.462 68 S HA 0.306 4.776 4.470 -0.000 0.000 0.294 68 S C -0.277 174.023 174.600 -0.500 0.000 1.144 68 S CA -0.792 57.260 58.200 -0.247 0.000 1.088 68 S CB 2.139 65.320 63.200 -0.031 0.000 1.009 68 S HN 0.552 nan 8.310 nan 0.000 0.484 69 K N 1.521 121.853 120.400 -0.114 0.000 2.484 69 K HA -0.048 4.272 4.320 -0.000 0.000 0.280 69 K C -0.432 176.134 176.600 -0.057 0.000 1.013 69 K CA 0.669 56.974 56.287 0.030 0.000 1.029 69 K CB -0.051 32.522 32.500 0.122 0.000 0.902 69 K HN 0.778 nan 8.250 nan 0.000 0.481 70 D N 2.069 122.478 120.400 0.016 0.000 3.059 70 D HA -0.233 4.407 4.640 -0.000 0.000 0.220 70 D C 0.477 176.710 176.300 -0.112 0.000 1.169 70 D CA 1.450 55.448 54.000 -0.003 0.000 0.902 70 D CB -0.925 39.883 40.800 0.014 0.000 1.116 70 D HN 0.571 nan 8.370 nan 0.000 0.417 71 I N -1.784 118.613 120.570 -0.288 0.000 3.669 71 I HA 0.432 4.602 4.170 -0.000 0.000 0.255 71 I C 1.533 177.354 176.117 -0.494 0.000 1.144 71 I CA 0.585 61.691 61.300 -0.323 0.000 1.447 71 I CB 0.587 38.407 38.000 -0.300 0.000 1.622 71 I HN 0.219 nan 8.210 nan 0.000 0.435 72 G N -0.169 108.033 108.800 -0.996 0.000 2.291 72 G HA2 0.030 3.990 3.960 -0.000 0.000 0.249 72 G HA3 0.030 3.990 3.960 -0.000 0.000 0.249 72 G C -1.740 172.463 174.900 -1.160 0.000 1.340 72 G CA -0.852 43.493 45.100 -1.259 0.000 1.017 72 G HN -0.039 nan 8.290 nan 0.000 0.470 73 Y N 1.148 121.232 120.300 -0.360 0.000 2.359 73 Y HA 0.548 5.098 4.550 -0.000 0.000 0.330 73 Y C 1.100 176.921 175.900 -0.131 0.000 1.143 73 Y CA 0.541 58.550 58.100 -0.151 0.000 1.318 73 Y CB 1.701 40.037 38.460 -0.208 0.000 1.234 73 Y HN 0.627 nan 8.280 nan 0.000 0.522 74 S N 4.741 120.537 115.700 0.159 0.000 2.449 74 S HA 0.582 5.052 4.470 -0.000 0.000 0.310 74 S C -1.374 173.425 174.600 0.332 0.000 1.096 74 S CA -0.594 57.700 58.200 0.157 0.000 1.095 74 S CB 0.316 63.571 63.200 0.092 0.000 1.007 74 S HN 0.455 nan 8.310 nan 0.000 0.474 75 F N 3.722 123.756 119.950 0.140 0.000 2.449 75 F HA 0.630 5.157 4.527 0.000 0.000 0.342 75 F C -0.415 175.451 175.800 0.110 0.000 1.127 75 F CA -0.271 57.864 58.000 0.225 0.000 0.975 75 F CB 1.906 41.137 39.000 0.385 0.000 1.146 75 F HN 0.608 nan 8.300 nan 0.000 0.444 76 T N 5.844 120.149 114.554 -0.415 0.000 2.812 76 T HA 0.622 4.972 4.350 -0.000 0.000 0.282 76 T C -1.118 173.210 174.700 -0.619 0.000 0.990 76 T CA -0.598 61.251 62.100 -0.418 0.000 0.960 76 T CB 1.564 70.292 68.868 -0.233 0.000 0.948 76 T HN 0.324 nan 8.240 nan 0.000 0.438 77 V N 2.138 121.700 119.914 -0.586 0.000 2.487 77 V HA 0.664 4.784 4.120 -0.000 0.000 0.298 77 V C 1.015 176.736 176.094 -0.622 0.000 1.028 77 V CA -0.499 61.423 62.300 -0.630 0.000 0.860 77 V CB 1.341 32.661 31.823 -0.838 0.000 0.991 77 V HN 1.204 nan 8.190 nan 0.000 0.427 78 G N 3.464 111.922 108.800 -0.569 0.000 2.341 78 G HA2 0.043 4.003 3.960 -0.000 0.000 0.292 78 G HA3 0.043 4.003 3.960 -0.000 0.000 0.292 78 G C 1.241 175.918 174.900 -0.371 0.000 1.021 78 G CA 1.061 45.804 45.100 -0.595 0.000 0.905 78 G HN 2.323 nan 8.290 nan 0.000 0.508 79 G N -2.219 106.424 108.800 -0.261 0.000 2.241 79 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.244 79 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.244 79 G C 0.582 175.368 174.900 -0.189 0.000 0.998 79 G CA 0.694 45.684 45.100 -0.183 0.000 0.621 79 G HN 1.730 nan 8.290 nan 0.000 0.519 80 S N 0.903 116.461 115.700 -0.237 0.000 2.513 80 S HA 0.527 4.997 4.470 -0.000 0.000 0.276 80 S C -0.063 174.426 174.600 -0.185 0.000 1.254 80 S CA -0.260 57.827 58.200 -0.188 0.000 1.053 80 S CB 1.847 64.941 63.200 -0.176 0.000 0.958 80 S HN 0.513 nan 8.310 nan 0.000 0.491 81 E N 3.329 123.444 120.200 -0.142 0.000 2.183 81 E HA 0.581 4.931 4.350 -0.000 0.000 0.271 81 E C -0.809 175.733 176.600 -0.096 0.000 0.919 81 E CA -0.711 55.615 56.400 -0.123 0.000 0.781 81 E CB 0.779 30.402 29.700 -0.127 0.000 1.140 81 E HN 0.686 nan 8.360 nan 0.000 0.402 82 I N 0.475 121.006 120.570 -0.065 0.000 2.846 82 I HA 0.504 4.674 4.170 -0.000 0.000 0.307 82 I C -1.356 174.649 176.117 -0.186 0.000 1.053 82 I CA -1.322 59.897 61.300 -0.135 0.000 1.050 82 I CB 1.343 39.246 38.000 -0.162 0.000 1.239 82 I HN 0.313 nan 8.210 nan 0.000 0.439 83 L N 3.213 124.245 121.223 -0.318 0.000 2.331 83 L HA 0.534 4.874 4.340 -0.000 0.000 0.275 83 L C -1.037 175.495 176.870 -0.563 0.000 1.022 83 L CA -0.064 54.593 54.840 -0.306 0.000 0.812 83 L CB 1.330 43.255 42.059 -0.223 0.000 1.257 83 L HN 0.436 nan 8.230 nan 0.000 0.435 84 F N 0.728 120.558 119.950 -0.200 0.000 2.434 84 F HA 0.380 4.907 4.527 0.000 0.000 0.367 84 F C 0.449 176.166 175.800 -0.137 0.000 1.093 84 F CA -0.882 56.998 58.000 -0.200 0.000 1.085 84 F CB 0.947 39.710 39.000 -0.396 0.000 1.322 84 F HN 0.393 nan 8.300 nan 0.000 0.452 85 E N 1.477 121.674 120.200 -0.005 0.000 2.442 85 E HA 0.278 4.628 4.350 -0.000 0.000 0.262 85 E C -0.739 175.880 176.600 0.032 0.000 1.004 85 E CA 0.392 56.766 56.400 -0.043 0.000 0.928 85 E CB 0.736 30.410 29.700 -0.043 0.000 0.937 85 E HN 0.266 nan 8.360 nan 0.000 0.446 86 V N 5.764 125.673 119.914 -0.008 0.000 2.445 86 V HA 0.311 4.431 4.120 -0.000 0.000 0.283 86 V C -2.279 173.881 176.094 0.110 0.000 1.014 86 V CA -1.490 60.879 62.300 0.114 0.000 0.852 86 V CB 1.468 33.447 31.823 0.261 0.000 1.021 86 V HN 0.630 nan 8.190 nan 0.000 0.435 87 P HA 0.475 nan 4.420 nan 0.000 0.282 87 P C -0.131 177.232 177.300 0.105 0.000 1.259 87 P CA -0.449 62.701 63.100 0.084 0.000 0.826 87 P CB 0.526 32.257 31.700 0.051 0.000 1.064 88 E N -0.867 119.391 120.200 0.097 0.000 2.246 88 E HA -0.182 4.168 4.350 -0.000 0.000 0.211 88 E C -0.842 175.819 176.600 0.102 0.000 1.278 88 E CA -0.097 56.355 56.400 0.086 0.000 0.694 88 E CB -2.060 27.678 29.700 0.064 0.000 1.166 88 E HN 0.117 nan 8.360 nan 0.000 0.370 89 V N 1.315 121.306 119.914 0.128 0.000 2.872 89 V HA 0.276 4.396 4.120 -0.000 0.000 0.307 89 V C 0.586 176.715 176.094 0.059 0.000 1.072 89 V CA 1.128 63.492 62.300 0.106 0.000 1.148 89 V CB 1.589 33.460 31.823 0.079 0.000 0.954 89 V HN 0.597 nan 8.190 nan 0.000 0.490 90 T N 4.313 118.893 114.554 0.043 0.000 2.918 90 T HA 0.375 4.725 4.350 -0.000 0.000 0.286 90 T C -0.584 174.131 174.700 0.025 0.000 1.026 90 T CA -0.250 61.870 62.100 0.033 0.000 1.031 90 T CB 1.526 70.413 68.868 0.031 0.000 1.046 90 T HN 0.870 nan 8.240 nan 0.000 0.479 91 V N 4.262 124.204 119.914 0.046 0.000 2.313 91 V HA 0.725 4.845 4.120 -0.000 0.000 0.252 91 V C -0.129 176.027 176.094 0.105 0.000 1.112 91 V CA 0.522 62.880 62.300 0.097 0.000 0.984 91 V CB -1.145 30.739 31.823 0.102 0.000 1.157 91 V HN 1.089 nan 8.190 nan 0.000 0.493 92 A N 6.779 129.623 122.820 0.040 0.000 2.601 92 A HA 0.837 5.157 4.320 -0.000 0.000 0.291 92 A C -3.210 174.072 177.584 -0.502 0.000 1.075 92 A CA -1.321 50.568 52.037 -0.247 0.000 0.671 92 A CB 1.408 20.318 19.000 -0.151 0.000 1.277 92 A HN 0.542 nan 8.150 nan 0.000 0.417 93 P HA 0.321 nan 4.420 nan 0.000 0.265 93 P C -0.721 176.371 177.300 -0.346 0.000 1.187 93 P CA 0.158 62.918 63.100 -0.568 0.000 0.766 93 P CB 0.528 32.055 31.700 -0.288 0.000 0.820 94 V N 3.288 122.906 119.914 -0.493 0.000 2.680 94 V HA 0.311 4.431 4.120 -0.000 0.000 0.309 94 V C -0.142 175.708 176.094 -0.407 0.000 1.052 94 V CA -0.525 61.526 62.300 -0.415 0.000 0.908 94 V CB 1.758 33.251 31.823 -0.551 0.000 1.001 94 V HN 0.621 nan 8.190 nan 0.000 0.431 95 H N 5.565 124.392 119.070 -0.405 0.000 2.466 95 H HA 0.660 5.216 4.556 0.000 0.000 0.338 95 H C -1.066 174.036 175.328 -0.377 0.000 1.091 95 H CA -0.493 55.200 56.048 -0.593 0.000 1.207 95 H CB 1.814 31.160 29.762 -0.694 0.000 1.466 95 H HN 0.754 nan 8.280 nan 0.000 0.493 96 I N 2.145 122.236 120.570 -0.798 0.000 2.689 96 I HA 0.479 4.649 4.170 -0.000 0.000 0.299 96 I C -1.180 174.447 176.117 -0.818 0.000 1.059 96 I CA -0.778 60.099 61.300 -0.705 0.000 1.055 96 I CB 1.978 39.605 38.000 -0.622 0.000 1.243 96 I HN 0.393 nan 8.210 nan 0.000 0.425 97 c N 3.212 121.407 118.600 -0.675 0.000 2.498 97 c HA 0.821 5.391 4.570 -0.000 0.000 0.316 97 c C 0.108 173.822 174.090 -0.627 0.000 1.209 97 c CA -0.065 55.919 56.329 -0.575 0.000 1.518 97 c CB 1.801 43.989 42.510 -0.537 0.000 2.147 97 c HN 0.900 nan 8.230 nan 0.000 0.483 98 T N 2.007 116.241 114.554 -0.533 0.000 2.952 98 T HA 0.782 5.132 4.350 -0.000 0.000 0.305 98 T C -0.803 173.711 174.700 -0.310 0.000 1.064 98 T CA -0.182 61.583 62.100 -0.559 0.000 1.008 98 T CB 1.183 69.614 68.868 -0.729 0.000 1.078 98 T HN 0.982 nan 8.240 nan 0.000 0.459 99 S N 3.308 118.829 115.700 -0.299 0.000 2.588 99 S HA 0.845 5.315 4.470 -0.000 0.000 0.275 99 S C -1.761 172.734 174.600 -0.175 0.000 1.130 99 S CA -0.938 57.104 58.200 -0.263 0.000 0.855 99 S CB 1.796 64.861 63.200 -0.226 0.000 1.116 99 S HN 0.926 nan 8.310 nan 0.000 0.472 100 W N 1.387 122.331 121.300 -0.593 0.000 3.274 100 W HA 0.643 5.303 4.660 -0.000 0.000 0.327 100 W C -1.768 174.597 176.519 -0.258 0.000 1.172 100 W CA -0.351 56.779 57.345 -0.359 0.000 1.217 100 W CB 1.358 30.608 29.460 -0.350 0.000 1.376 100 W HN 0.951 nan 8.180 nan 0.000 0.507 101 E N 3.834 123.430 120.200 -1.006 0.000 2.218 101 E HA 0.239 4.589 4.350 -0.000 0.000 0.263 101 E C 0.187 175.992 176.600 -1.326 0.000 0.879 101 E CA -0.123 55.690 56.400 -0.979 0.000 0.762 101 E CB 2.424 31.861 29.700 -0.438 0.000 1.166 101 E HN 0.468 nan 8.360 nan 0.000 0.415 102 S N 3.550 118.444 115.700 -1.343 0.000 2.356 102 S HA -0.202 4.268 4.470 -0.000 0.000 0.223 102 S C 1.906 176.342 174.600 -0.273 0.000 1.032 102 S CA 1.856 59.633 58.200 -0.703 0.000 1.005 102 S CB -0.233 62.828 63.200 -0.232 0.000 0.867 102 S HN 0.646 nan 8.310 nan 0.000 0.449 103 A N 0.804 123.487 122.820 -0.229 0.000 1.927 103 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 103 A C 2.397 179.925 177.584 -0.093 0.000 1.185 103 A CA 2.774 54.742 52.037 -0.115 0.000 0.639 103 A CB -0.894 18.047 19.000 -0.098 0.000 0.820 103 A HN 0.914 nan 8.150 nan 0.000 0.451 104 S N -4.108 111.508 115.700 -0.139 0.000 2.554 104 S HA 0.431 4.901 4.470 -0.000 0.000 0.227 104 S C 1.476 176.040 174.600 -0.059 0.000 1.050 104 S CA 1.110 59.260 58.200 -0.084 0.000 0.927 104 S CB 0.183 63.332 63.200 -0.086 0.000 0.859 104 S HN 2.028 nan 8.310 nan 0.000 0.494 105 G N 1.647 110.378 108.800 -0.115 0.000 2.162 105 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.260 105 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.260 105 G C 0.022 174.950 174.900 0.047 0.000 0.976 105 G CA 0.285 45.394 45.100 0.015 0.000 0.655 105 G HN 0.606 nan 8.290 nan 0.000 0.533 106 I N 1.400 121.943 120.570 -0.046 0.000 2.517 106 I HA 0.350 4.520 4.170 -0.000 0.000 0.285 106 I C 1.077 177.237 176.117 0.071 0.000 1.106 106 I CA -0.282 61.028 61.300 0.016 0.000 1.402 106 I CB 1.058 39.044 38.000 -0.023 0.000 1.399 106 I HN 0.189 nan 8.210 nan 0.000 0.535 107 V N 3.679 123.707 119.914 0.191 0.000 2.547 107 V HA 0.578 4.698 4.120 -0.000 0.000 0.299 107 V C -0.381 175.798 176.094 0.142 0.000 1.040 107 V CA -0.565 61.874 62.300 0.232 0.000 0.913 107 V CB 1.749 33.847 31.823 0.457 0.000 0.992 107 V HN 0.723 nan 8.190 nan 0.000 0.449 108 E N 3.220 123.436 120.200 0.027 0.000 2.212 108 E HA 0.574 4.924 4.350 -0.000 0.000 0.268 108 E C -1.856 174.649 176.600 -0.158 0.000 0.902 108 E CA -0.463 55.928 56.400 -0.015 0.000 0.779 108 E CB 2.831 32.610 29.700 0.132 0.000 1.172 108 E HN 0.742 nan 8.360 nan 0.000 0.409 109 F N 2.418 122.028 119.950 -0.567 0.000 2.539 109 F HA 0.381 4.908 4.527 -0.000 0.000 0.328 109 F C -1.656 173.776 175.800 -0.613 0.000 1.148 109 F CA -0.614 56.924 58.000 -0.769 0.000 0.940 109 F CB 0.892 38.891 39.000 -1.669 0.000 1.194 109 F HN 0.420 nan 8.300 nan 0.000 0.438 110 W N 6.220 127.116 121.300 -0.673 0.000 2.417 110 W HA 0.667 5.327 4.660 -0.000 0.000 0.315 110 W C -1.345 174.874 176.519 -0.501 0.000 1.045 110 W CA -1.055 56.008 57.345 -0.471 0.000 1.221 110 W CB 1.675 30.880 29.460 -0.424 0.000 1.309 110 W HN 0.142 nan 8.180 nan 0.000 0.453 111 V N 4.581 124.401 119.914 -0.158 0.000 2.357 111 V HA 0.181 4.301 4.120 -0.000 0.000 0.284 111 V C -0.126 175.858 176.094 -0.185 0.000 1.018 111 V CA -0.902 61.302 62.300 -0.159 0.000 0.841 111 V CB 1.207 33.007 31.823 -0.038 0.000 0.991 111 V HN 0.660 nan 8.190 nan 0.000 0.437 112 D N 4.561 124.811 120.400 -0.250 0.000 2.723 112 D HA -0.195 4.445 4.640 -0.000 0.000 0.236 112 D C 1.315 177.000 176.300 -1.025 0.000 1.138 112 D CA 1.648 55.365 54.000 -0.472 0.000 0.676 112 D CB -1.012 39.688 40.800 -0.167 0.000 1.069 112 D HN 1.374 nan 8.370 nan 0.000 0.430 113 G N -1.019 107.231 108.800 -0.918 0.000 2.179 113 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.260 113 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.260 113 G C 0.184 175.049 174.900 -0.058 0.000 0.977 113 G CA 0.571 45.261 45.100 -0.683 0.000 0.641 113 G HN 0.330 nan 8.290 nan 0.000 0.533 114 K N 1.117 121.464 120.400 -0.088 0.000 2.274 114 K HA 0.512 4.832 4.320 -0.000 0.000 0.262 114 K C -2.787 173.608 176.600 -0.342 0.000 0.961 114 K CA -2.096 54.120 56.287 -0.118 0.000 0.833 114 K CB 2.570 34.989 32.500 -0.135 0.000 1.102 114 K HN 0.104 nan 8.250 nan 0.000 0.436 115 P HA 0.217 nan 4.420 nan 0.000 0.281 115 P C -0.167 176.730 177.300 -0.671 0.000 1.252 115 P CA -0.452 61.816 63.100 -1.387 0.000 0.778 115 P CB 0.694 31.350 31.700 -1.740 0.000 0.895 116 R N 1.646 121.814 120.500 -0.554 0.000 2.649 116 R HA 0.298 4.638 4.340 -0.000 0.000 0.270 116 R C 0.341 176.511 176.300 -0.217 0.000 1.105 116 R CA -1.039 54.901 56.100 -0.267 0.000 1.193 116 R CB 0.077 30.259 30.300 -0.196 0.000 1.120 116 R HN 0.299 nan 8.270 nan 0.000 0.561 117 V N 1.523 121.413 119.914 -0.040 0.000 3.139 117 V HA 0.013 4.133 4.120 -0.000 0.000 0.307 117 V C 0.583 176.708 176.094 0.051 0.000 1.095 117 V CA 0.164 62.451 62.300 -0.021 0.000 1.160 117 V CB 0.479 32.306 31.823 0.007 0.000 1.003 117 V HN 0.545 nan 8.190 nan 0.000 0.489 118 R N 4.028 124.537 120.500 0.014 0.000 2.441 118 R HA 0.475 4.815 4.340 -0.000 0.000 0.284 118 R C -0.488 175.862 176.300 0.083 0.000 1.070 118 R CA -0.285 55.849 56.100 0.056 0.000 1.047 118 R CB 0.829 31.139 30.300 0.016 0.000 1.016 118 R HN 0.679 nan 8.270 nan 0.000 0.477 119 K N 0.156 120.634 120.400 0.129 0.000 2.372 119 K HA 0.385 4.705 4.320 -0.000 0.000 0.251 119 K C -0.907 175.753 176.600 0.100 0.000 1.055 119 K CA -0.804 55.529 56.287 0.077 0.000 0.879 119 K CB 2.144 34.646 32.500 0.003 0.000 1.384 119 K HN 0.326 nan 8.250 nan 0.000 0.465 120 S N 0.762 116.505 115.700 0.072 0.000 2.482 120 S HA 0.699 5.168 4.470 -0.000 0.000 0.303 120 S C -1.742 172.935 174.600 0.130 0.000 1.091 120 S CA -0.662 57.596 58.200 0.097 0.000 1.057 120 S CB 0.487 63.721 63.200 0.056 0.000 1.031 120 S HN 0.394 nan 8.310 nan 0.000 0.485 121 L N 4.679 126.030 121.223 0.213 0.000 2.614 121 L HA 0.512 4.852 4.340 -0.000 0.000 0.264 121 L C -0.787 176.284 176.870 0.334 0.000 0.940 121 L CA -0.042 54.929 54.840 0.218 0.000 0.903 121 L CB 1.388 43.591 42.059 0.241 0.000 1.306 121 L HN 0.741 nan 8.230 nan 0.000 0.410 122 K N 2.796 123.312 120.400 0.193 0.000 3.257 122 K HA -0.221 4.099 4.320 -0.000 0.000 0.270 122 K C -0.035 176.833 176.600 0.446 0.000 0.984 122 K CA 0.736 57.166 56.287 0.238 0.000 0.739 122 K CB -0.773 31.744 32.500 0.028 0.000 1.351 122 K HN 0.744 nan 8.250 nan 0.000 0.463 123 K N 0.201 120.770 120.400 0.282 0.000 2.451 123 K HA 0.110 4.430 4.320 -0.000 0.000 0.280 123 K C 1.308 178.048 176.600 0.234 0.000 1.020 123 K CA 1.342 57.755 56.287 0.210 0.000 1.008 123 K CB 0.143 32.709 32.500 0.110 0.000 0.917 123 K HN 0.514 nan 8.250 nan 0.000 0.478 124 G N 2.749 111.676 108.800 0.212 0.000 2.205 124 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.261 124 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.261 124 G C -0.045 175.027 174.900 0.287 0.000 0.980 124 G CA 0.534 45.750 45.100 0.193 0.000 0.632 124 G HN 0.731 nan 8.290 nan 0.000 0.533 125 Y N 1.698 122.183 120.300 0.307 0.000 2.385 125 Y HA 0.481 5.031 4.550 -0.000 0.000 0.346 125 Y C 0.632 176.767 175.900 0.391 0.000 1.270 125 Y CA 1.275 59.556 58.100 0.302 0.000 1.472 125 Y CB 0.928 39.550 38.460 0.270 0.000 1.354 125 Y HN 0.097 nan 8.280 nan 0.000 0.611 126 T N 3.994 118.336 114.554 -0.353 0.000 2.879 126 T HA 0.380 4.730 4.350 -0.000 0.000 0.290 126 T C -1.287 173.301 174.700 -0.187 0.000 0.993 126 T CA -0.640 61.429 62.100 -0.051 0.000 0.975 126 T CB 1.027 69.863 68.868 -0.053 0.000 0.981 126 T HN 0.439 nan 8.240 nan 0.000 0.439 127 V N 3.199 123.235 119.914 0.202 0.000 2.498 127 V HA 0.527 4.647 4.120 -0.000 0.000 0.279 127 V C 1.226 177.431 176.094 0.185 0.000 1.048 127 V CA -0.446 61.979 62.300 0.209 0.000 0.967 127 V CB 1.281 33.198 31.823 0.156 0.000 0.988 127 V HN 1.036 nan 8.190 nan 0.000 0.473 128 G N 3.234 112.151 108.800 0.195 0.000 2.491 128 G HA2 0.379 4.339 3.960 -0.000 0.000 0.238 128 G HA3 0.379 4.339 3.960 -0.000 0.000 0.238 128 G C 0.800 175.848 174.900 0.247 0.000 1.277 128 G CA 0.252 45.460 45.100 0.180 0.000 0.851 128 G HN 1.055 nan 8.290 nan 0.000 0.573 129 A N 0.810 123.737 122.820 0.179 0.000 2.169 129 A HA 0.262 4.582 4.320 -0.000 0.000 0.210 129 A C 1.170 178.834 177.584 0.133 0.000 1.168 129 A CA 0.192 52.340 52.037 0.185 0.000 0.813 129 A CB 0.100 19.189 19.000 0.148 0.000 0.861 129 A HN 0.614 nan 8.150 nan 0.000 0.481 130 E N 1.241 121.504 120.200 0.106 0.000 1.861 130 E HA 0.494 4.844 4.350 -0.000 0.000 0.263 130 E C -0.612 176.086 176.600 0.162 0.000 1.137 130 E CA -0.298 56.161 56.400 0.098 0.000 0.944 130 E CB 0.127 29.847 29.700 0.033 0.000 1.092 130 E HN 0.417 nan 8.360 nan 0.000 0.420 131 A N 2.873 125.731 122.820 0.064 0.000 2.380 131 A HA 0.468 4.788 4.320 -0.000 0.000 0.315 131 A C -0.648 176.764 177.584 -0.288 0.000 1.101 131 A CA -0.689 51.234 52.037 -0.190 0.000 0.771 131 A CB 2.071 20.566 19.000 -0.841 0.000 1.287 131 A HN 0.377 nan 8.150 nan 0.000 0.436 132 S N 1.642 116.993 115.700 -0.582 0.000 2.448 132 S HA 0.593 5.063 4.470 -0.000 0.000 0.320 132 S C -0.689 173.614 174.600 -0.495 0.000 1.071 132 S CA -0.451 57.357 58.200 -0.653 0.000 1.113 132 S CB -0.501 62.051 63.200 -1.080 0.000 0.972 132 S HN 0.452 nan 8.310 nan 0.000 0.465 133 I N 6.205 126.561 120.570 -0.355 0.000 2.330 133 I HA 0.488 4.657 4.170 -0.000 0.000 0.289 133 I C -0.423 175.561 176.117 -0.222 0.000 1.001 133 I CA -0.471 60.632 61.300 -0.327 0.000 1.193 133 I CB 1.256 39.140 38.000 -0.194 0.000 1.345 133 I HN 0.491 nan 8.210 nan 0.000 0.461 134 I N 6.774 127.180 120.570 -0.274 0.000 2.533 134 I HA 0.328 4.498 4.170 -0.000 0.000 0.290 134 I C -1.057 174.971 176.117 -0.148 0.000 1.056 134 I CA -0.849 60.362 61.300 -0.149 0.000 1.057 134 I CB 2.333 40.233 38.000 -0.166 0.000 1.240 134 I HN 0.262 nan 8.210 nan 0.000 0.423 135 L N 4.932 126.139 121.223 -0.025 0.000 2.295 135 L HA 0.658 4.998 4.340 -0.000 0.000 0.285 135 L C 0.908 177.684 176.870 -0.156 0.000 1.035 135 L CA 0.255 55.097 54.840 0.003 0.000 0.806 135 L CB 0.955 43.139 42.059 0.208 0.000 1.214 135 L HN 0.901 nan 8.230 nan 0.000 0.426 136 G N 1.591 110.149 108.800 -0.403 0.000 2.259 136 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.217 136 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.217 136 G C 0.237 174.840 174.900 -0.495 0.000 1.001 136 G CA -0.402 44.189 45.100 -0.849 0.000 0.627 136 G HN 0.454 nan 8.290 nan 0.000 0.501 137 Q N -0.167 119.392 119.800 -0.402 0.000 2.456 137 Q HA 0.570 4.910 4.340 -0.000 0.000 0.283 137 Q C -1.362 174.516 176.000 -0.203 0.000 1.084 137 Q CA -0.768 54.787 55.803 -0.414 0.000 0.801 137 Q CB 1.982 30.072 28.738 -1.081 0.000 1.434 137 Q HN 0.253 nan 8.270 nan 0.000 0.419 138 E N 1.740 121.933 120.200 -0.011 0.000 2.134 138 E HA 0.193 4.543 4.350 -0.000 0.000 0.278 138 E C -1.013 175.692 176.600 0.175 0.000 0.959 138 E CA -0.353 56.108 56.400 0.102 0.000 0.783 138 E CB 0.991 30.811 29.700 0.201 0.000 1.095 138 E HN 0.426 nan 8.360 nan 0.000 0.399 139 Q N 2.879 122.748 119.800 0.115 0.000 2.296 139 Q HA 0.103 4.443 4.340 -0.000 0.000 0.262 139 Q C -0.245 175.762 176.000 0.011 0.000 0.981 139 Q CA -0.037 55.819 55.803 0.088 0.000 0.905 139 Q CB 0.909 29.646 28.738 -0.003 0.000 1.186 139 Q HN 0.362 nan 8.270 nan 0.000 0.399 140 D N 0.218 120.599 120.400 -0.032 0.000 2.398 140 D HA 0.054 4.694 4.640 -0.000 0.000 0.210 140 D C -0.119 176.146 176.300 -0.057 0.000 1.094 140 D CA 0.425 54.397 54.000 -0.046 0.000 0.839 140 D CB 0.704 41.476 40.800 -0.047 0.000 0.963 140 D HN 0.471 nan 8.370 nan 0.000 0.506 141 S N -0.882 114.769 115.700 -0.082 0.000 2.607 141 S HA 0.389 4.859 4.470 -0.000 0.000 0.273 141 S C -0.659 173.928 174.600 -0.022 0.000 1.148 141 S CA -0.923 57.251 58.200 -0.044 0.000 0.833 141 S CB 1.104 64.260 63.200 -0.074 0.000 1.130 141 S HN -0.054 nan 8.310 nan 0.000 0.470 142 F N 2.435 122.327 119.950 -0.097 0.000 2.484 142 F HA 0.429 4.956 4.527 -0.000 0.000 0.355 142 F C 1.511 177.247 175.800 -0.105 0.000 1.170 142 F CA 1.466 59.412 58.000 -0.091 0.000 1.025 142 F CB -0.780 38.176 39.000 -0.073 0.000 1.107 142 F HN 1.286 nan 8.300 nan 0.000 0.589 143 G N 2.841 111.403 108.800 -0.398 0.000 2.141 143 G HA2 0.028 3.988 3.960 -0.000 0.000 0.231 143 G HA3 0.028 3.988 3.960 -0.000 0.000 0.231 143 G C 0.212 174.916 174.900 -0.326 0.000 0.984 143 G CA -0.242 44.655 45.100 -0.339 0.000 0.660 143 G HN 1.506 nan 8.290 nan 0.000 0.525 144 G N -1.072 107.442 108.800 -0.477 0.000 2.500 144 G HA2 0.583 4.543 3.960 -0.000 0.000 0.299 144 G HA3 0.583 4.543 3.960 -0.000 0.000 0.299 144 G C -0.158 174.194 174.900 -0.912 0.000 1.242 144 G CA 0.412 44.892 45.100 -1.033 0.000 0.859 144 G HN 1.261 nan 8.290 nan 0.000 0.481 145 N N -0.708 117.501 118.700 -0.819 0.000 2.726 145 N HA -0.148 4.592 4.740 -0.000 0.000 0.253 145 N C -0.587 174.747 175.510 -0.294 0.000 1.059 145 N CA 0.345 53.139 53.050 -0.426 0.000 0.701 145 N CB -0.963 37.389 38.487 -0.225 0.000 0.899 145 N HN 0.387 nan 8.380 nan 0.000 0.548 146 F N 0.974 120.877 119.950 -0.078 0.000 2.382 146 F HA 0.342 4.869 4.527 0.000 0.000 0.331 146 F C 1.303 177.090 175.800 -0.022 0.000 1.121 146 F CA -0.599 57.361 58.000 -0.067 0.000 1.183 146 F CB 0.596 39.545 39.000 -0.085 0.000 1.207 146 F HN 0.018 nan 8.300 nan 0.000 0.555 147 E N 0.261 120.581 120.200 0.200 0.000 2.171 147 E HA 0.336 4.686 4.350 -0.000 0.000 0.271 147 E C 0.734 177.408 176.600 0.124 0.000 0.916 147 E CA -0.442 56.036 56.400 0.130 0.000 0.774 147 E CB 1.787 31.549 29.700 0.103 0.000 1.128 147 E HN 0.851 nan 8.360 nan 0.000 0.403 148 G N 1.468 110.331 108.800 0.104 0.000 2.448 148 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 148 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 148 G C 1.369 176.319 174.900 0.082 0.000 1.135 148 G CA 0.716 45.868 45.100 0.086 0.000 0.784 148 G HN 0.515 nan 8.290 nan 0.000 0.543 149 S N -0.754 115.001 115.700 0.093 0.000 2.660 149 S HA 0.114 4.584 4.470 -0.000 0.000 0.223 149 S C 1.454 176.138 174.600 0.141 0.000 0.963 149 S CA 0.463 58.725 58.200 0.103 0.000 0.932 149 S CB 0.131 63.389 63.200 0.097 0.000 0.775 149 S HN 0.502 nan 8.310 nan 0.000 0.531 150 Q N 1.189 121.077 119.800 0.145 0.000 2.093 150 Q HA 0.205 4.545 4.340 -0.000 0.000 0.217 150 Q C -0.229 175.840 176.000 0.116 0.000 0.785 150 Q CA -0.184 55.737 55.803 0.197 0.000 1.038 150 Q CB 1.228 30.148 28.738 0.304 0.000 1.190 150 Q HN 0.672 nan 8.270 nan 0.000 0.468 151 S N 0.245 115.978 115.700 0.053 0.000 2.592 151 S HA 0.373 4.843 4.470 -0.000 0.000 0.271 151 S C -0.163 174.396 174.600 -0.069 0.000 1.326 151 S CA -0.730 57.447 58.200 -0.039 0.000 1.024 151 S CB 1.211 64.386 63.200 -0.041 0.000 0.921 151 S HN 0.258 nan 8.310 nan 0.000 0.527 152 L N 2.789 123.895 121.223 -0.195 0.000 2.265 152 L HA 0.550 4.890 4.340 -0.000 0.000 0.288 152 L C -1.008 175.748 176.870 -0.189 0.000 1.058 152 L CA -0.260 54.440 54.840 -0.234 0.000 0.809 152 L CB 0.975 42.854 42.059 -0.299 0.000 1.179 152 L HN 0.615 nan 8.230 nan 0.000 0.429 153 V N 6.527 126.359 119.914 -0.136 0.000 2.334 153 V HA 0.939 5.059 4.120 -0.000 0.000 0.281 153 V C 0.588 176.675 176.094 -0.012 0.000 1.016 153 V CA 0.414 62.703 62.300 -0.017 0.000 0.832 153 V CB 0.032 31.838 31.823 -0.028 0.000 0.999 153 V HN 1.102 nan 8.190 nan 0.000 0.439 154 G N 4.803 113.680 108.800 0.129 0.000 2.347 154 G HA2 0.126 4.086 3.960 -0.000 0.000 0.224 154 G HA3 0.126 4.086 3.960 -0.000 0.000 0.224 154 G C -1.929 173.164 174.900 0.320 0.000 1.318 154 G CA -0.659 44.515 45.100 0.123 0.000 1.016 154 G HN 0.528 nan 8.290 nan 0.000 0.469 155 D N -0.246 120.379 120.400 0.376 0.000 2.340 155 D HA 0.785 5.425 4.640 -0.000 0.000 0.240 155 D C -0.365 176.339 176.300 0.674 0.000 1.001 155 D CA -0.084 54.227 54.000 0.518 0.000 0.888 155 D CB 2.445 43.524 40.800 0.464 0.000 1.310 155 D HN 0.712 nan 8.370 nan 0.000 0.474 156 I N -0.254 120.745 120.570 0.716 0.000 2.692 156 I HA 0.734 4.904 4.170 -0.000 0.000 0.293 156 I C -0.919 175.542 176.117 0.575 0.000 1.200 156 I CA -0.177 61.509 61.300 0.644 0.000 1.036 156 I CB 1.635 39.946 38.000 0.520 0.000 1.258 156 I HN 0.503 nan 8.210 nan 0.000 0.421 157 G N 3.395 112.406 108.800 0.352 0.000 2.619 157 G HA2 0.234 4.194 3.960 -0.000 0.000 0.305 157 G HA3 0.234 4.194 3.960 -0.000 0.000 0.305 157 G C -0.830 173.641 174.900 -0.715 0.000 1.330 157 G CA -0.615 44.379 45.100 -0.177 0.000 0.789 157 G HN 0.672 nan 8.290 nan 0.000 0.487 158 N N -1.291 116.421 118.700 -1.646 0.000 2.721 158 N HA -0.155 4.585 4.740 -0.000 0.000 0.249 158 N C 0.289 175.459 175.510 -0.566 0.000 1.072 158 N CA 0.974 53.419 53.050 -1.008 0.000 0.710 158 N CB -1.085 37.342 38.487 -0.100 0.000 0.993 158 N HN 0.536 nan 8.380 nan 0.000 0.547 159 V N 1.053 120.547 119.914 -0.701 0.000 2.470 159 V HA 0.218 4.338 4.120 -0.000 0.000 0.276 159 V C 0.680 176.879 176.094 0.175 0.000 1.040 159 V CA -0.143 62.128 62.300 -0.049 0.000 1.008 159 V CB 1.068 33.039 31.823 0.246 0.000 0.990 159 V HN 0.213 nan 8.190 nan 0.000 0.477 160 N N 4.952 123.689 118.700 0.062 0.000 2.277 160 N HA 0.634 5.374 4.740 -0.000 0.000 0.286 160 N C -1.080 174.330 175.510 -0.166 0.000 1.140 160 N CA -0.658 52.352 53.050 -0.065 0.000 0.799 160 N CB 2.903 41.304 38.487 -0.143 0.000 1.596 160 N HN 0.620 nan 8.380 nan 0.000 0.473 161 M N 1.273 120.679 119.600 -0.323 0.000 2.386 161 M HA 0.481 4.961 4.480 -0.000 0.000 0.293 161 M C -1.842 174.344 176.300 -0.190 0.000 1.120 161 M CA -0.549 54.703 55.300 -0.081 0.000 0.909 161 M CB 2.391 35.041 32.600 0.083 0.000 1.661 161 M HN 0.487 nan 8.290 nan 0.000 0.452 162 W N 2.211 123.490 121.300 -0.036 0.000 2.719 162 W HA 0.296 4.956 4.660 -0.000 0.000 0.352 162 W C -0.023 176.504 176.519 0.012 0.000 1.085 162 W CA -0.545 56.733 57.345 -0.112 0.000 1.187 162 W CB 1.559 30.666 29.460 -0.589 0.000 1.417 162 W HN 0.710 nan 8.180 nan 0.000 0.557 163 D N -0.133 120.483 120.400 0.360 0.000 2.358 163 D HA 0.089 4.729 4.640 -0.000 0.000 0.224 163 D C -0.283 176.287 176.300 0.450 0.000 1.123 163 D CA 0.056 54.292 54.000 0.395 0.000 0.833 163 D CB -0.581 40.435 40.800 0.359 0.000 0.946 163 D HN 0.139 nan 8.370 nan 0.000 0.505 164 F N -2.294 117.811 119.950 0.257 0.000 2.692 164 F HA 0.666 5.193 4.527 -0.000 0.000 0.320 164 F C -1.011 174.811 175.800 0.036 0.000 1.123 164 F CA -1.841 56.232 58.000 0.122 0.000 0.961 164 F CB 0.834 39.886 39.000 0.086 0.000 1.383 164 F HN -0.307 nan 8.300 nan 0.000 0.483 165 V N 3.181 123.164 119.914 0.115 0.000 2.432 165 V HA 0.226 4.346 4.120 -0.000 0.000 0.271 165 V C -0.057 175.966 176.094 -0.117 0.000 1.046 165 V CA -0.462 61.783 62.300 -0.091 0.000 0.945 165 V CB 0.722 32.504 31.823 -0.069 0.000 0.992 165 V HN 0.536 nan 8.190 nan 0.000 0.471 166 L N 5.373 126.349 121.223 -0.410 0.000 2.453 166 L HA 0.213 4.553 4.340 -0.000 0.000 0.272 166 L C 0.951 177.639 176.870 -0.304 0.000 1.182 166 L CA 0.827 55.387 54.840 -0.467 0.000 0.858 166 L CB 1.129 42.700 42.059 -0.812 0.000 1.120 166 L HN 0.922 nan 8.230 nan 0.000 0.474 167 S N 4.071 119.643 115.700 -0.212 0.000 2.603 167 S HA 0.358 4.828 4.470 -0.000 0.000 0.268 167 S C -1.820 172.631 174.600 -0.249 0.000 1.317 167 S CA -0.988 57.122 58.200 -0.150 0.000 1.012 167 S CB 0.692 63.843 63.200 -0.082 0.000 0.926 167 S HN 0.514 nan 8.310 nan 0.000 0.539 168 P HA -0.094 nan 4.420 nan 0.000 0.216 168 P C 0.795 177.951 177.300 -0.240 0.000 1.150 168 P CA 1.226 64.215 63.100 -0.186 0.000 0.837 168 P CB -0.027 31.769 31.700 0.160 0.000 0.786 169 D N -0.387 119.932 120.400 -0.136 0.000 2.117 169 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 169 D C 1.825 178.026 176.300 -0.167 0.000 0.987 169 D CA 1.116 55.049 54.000 -0.112 0.000 0.829 169 D CB -0.317 40.448 40.800 -0.058 0.000 0.961 169 D HN 0.345 nan 8.370 nan 0.000 0.460 170 E N 0.525 120.597 120.200 -0.214 0.000 2.051 170 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 170 E C 2.378 178.747 176.600 -0.384 0.000 0.991 170 E CA 0.451 56.700 56.400 -0.252 0.000 0.799 170 E CB 0.003 29.539 29.700 -0.273 0.000 0.748 170 E HN 0.271 nan 8.360 nan 0.000 0.449 171 I N 1.558 121.793 120.570 -0.558 0.000 2.286 171 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 171 I C 2.486 178.315 176.117 -0.479 0.000 1.115 171 I CA 0.704 61.576 61.300 -0.714 0.000 1.392 171 I CB -0.308 36.927 38.000 -1.276 0.000 1.065 171 I HN 0.207 nan 8.210 nan 0.000 0.418 172 N N 0.648 119.125 118.700 -0.371 0.000 2.084 172 N HA -0.220 4.520 4.740 -0.000 0.000 0.190 172 N C 1.980 177.444 175.510 -0.077 0.000 1.030 172 N CA 2.379 55.339 53.050 -0.151 0.000 0.849 172 N CB -0.014 38.426 38.487 -0.078 0.000 1.012 172 N HN 0.417 nan 8.380 nan 0.000 0.423 173 T N -0.567 113.931 114.554 -0.094 0.000 2.833 173 T HA -0.064 4.286 4.350 -0.000 0.000 0.269 173 T C 2.201 176.884 174.700 -0.028 0.000 1.054 173 T CA 0.861 62.941 62.100 -0.032 0.000 1.135 173 T CB -0.500 68.372 68.868 0.005 0.000 0.869 173 T HN 0.205 nan 8.240 nan 0.000 0.466 174 I N -0.264 120.221 120.570 -0.142 0.000 2.226 174 I HA -0.079 4.091 4.170 -0.000 0.000 0.245 174 I C 2.460 178.477 176.117 -0.165 0.000 1.100 174 I CA 1.697 62.859 61.300 -0.230 0.000 1.374 174 I CB -0.455 37.250 38.000 -0.491 0.000 1.057 174 I HN 0.231 nan 8.210 nan 0.000 0.413 175 Y N 1.009 121.110 120.300 -0.331 0.000 2.242 175 Y HA -0.174 4.376 4.550 -0.000 0.000 0.291 175 Y C 2.143 177.899 175.900 -0.240 0.000 1.137 175 Y CA 1.396 59.231 58.100 -0.443 0.000 1.181 175 Y CB -0.018 38.227 38.460 -0.359 0.000 0.989 175 Y HN -0.011 nan 8.280 nan 0.000 0.527 176 L N -0.312 120.781 121.223 -0.217 0.000 2.478 176 L HA 0.164 4.504 4.340 -0.000 0.000 0.223 176 L C 1.940 178.724 176.870 -0.143 0.000 1.140 176 L CA 1.579 56.284 54.840 -0.225 0.000 0.842 176 L CB -1.186 40.831 42.059 -0.070 0.000 0.953 176 L HN 0.598 nan 8.230 nan 0.000 0.452 177 G N -1.593 107.166 108.800 -0.068 0.000 2.201 177 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.212 177 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.212 177 G C 0.854 175.818 174.900 0.106 0.000 0.994 177 G CA -0.002 45.116 45.100 0.030 0.000 0.644 177 G HN 0.605 nan 8.290 nan 0.000 0.508 178 G N 0.638 109.500 108.800 0.104 0.000 2.785 178 G HA2 0.442 4.402 3.960 -0.000 0.000 0.256 178 G HA3 0.442 4.402 3.960 -0.000 0.000 0.256 178 G C -1.646 173.389 174.900 0.225 0.000 1.248 178 G CA 0.226 45.402 45.100 0.127 0.000 0.914 178 G HN 0.372 nan 8.290 nan 0.000 0.580 179 P HA 0.554 nan 4.420 nan 0.000 0.281 179 P C -0.789 176.656 177.300 0.241 0.000 1.249 179 P CA -0.297 62.846 63.100 0.071 0.000 0.810 179 P CB 0.911 32.633 31.700 0.036 0.000 1.008 180 F N -2.352 117.679 119.950 0.134 0.000 2.770 180 F HA 0.647 5.174 4.527 -0.000 0.000 0.313 180 F C -1.453 174.472 175.800 0.209 0.000 1.154 180 F CA -1.084 57.037 58.000 0.202 0.000 0.923 180 F CB 0.773 39.942 39.000 0.281 0.000 1.301 180 F HN 0.261 nan 8.300 nan 0.000 0.449 181 S N 0.765 116.740 115.700 0.457 0.000 2.774 181 S HA 0.741 5.211 4.470 -0.000 0.000 0.297 181 S C -3.263 171.530 174.600 0.322 0.000 1.143 181 S CA -1.295 57.073 58.200 0.280 0.000 1.090 181 S CB 1.249 64.546 63.200 0.162 0.000 1.019 181 S HN 0.531 nan 8.310 nan 0.000 0.482 182 P HA 0.373 nan 4.420 nan 0.000 0.277 182 P C -0.115 177.017 177.300 -0.281 0.000 1.240 182 P CA -0.625 62.008 63.100 -0.777 0.000 0.798 182 P CB 0.522 31.577 31.700 -1.076 0.000 0.979 183 N N 0.601 119.184 118.700 -0.195 0.000 2.200 183 N HA 0.071 4.811 4.740 -0.000 0.000 0.224 183 N C 0.150 175.690 175.510 0.050 0.000 1.179 183 N CA -0.134 52.940 53.050 0.040 0.000 0.877 183 N CB -0.231 38.380 38.487 0.207 0.000 1.072 183 N HN 0.135 nan 8.380 nan 0.000 0.519 184 V N -0.757 119.145 119.914 -0.020 0.000 3.278 184 V HA 0.367 4.487 4.120 -0.000 0.000 0.215 184 V C -0.374 175.756 176.094 0.060 0.000 1.287 184 V CA 0.252 62.590 62.300 0.064 0.000 1.302 184 V CB 0.103 31.999 31.823 0.121 0.000 1.228 184 V HN 0.033 nan 8.190 nan 0.000 0.523 185 L N 2.096 123.330 121.223 0.017 0.000 2.341 185 L HA 0.592 4.932 4.340 -0.000 0.000 0.278 185 L C -0.596 176.280 176.870 0.011 0.000 1.005 185 L CA -0.039 54.847 54.840 0.078 0.000 0.818 185 L CB 1.249 43.419 42.059 0.186 0.000 1.259 185 L HN 0.199 nan 8.230 nan 0.000 0.418 186 N N 1.801 120.550 118.700 0.083 0.000 2.491 186 N HA 0.087 4.827 4.740 -0.000 0.000 0.274 186 N C 0.452 176.089 175.510 0.212 0.000 1.023 186 N CA -0.500 52.609 53.050 0.097 0.000 0.902 186 N CB 1.100 39.610 38.487 0.039 0.000 1.267 186 N HN 0.692 nan 8.380 nan 0.000 0.503 187 W N 3.732 125.074 121.300 0.071 0.000 2.364 187 W HA -0.100 4.560 4.660 -0.000 0.000 0.281 187 W C 0.724 177.277 176.519 0.056 0.000 1.219 187 W CA 0.752 58.150 57.345 0.089 0.000 1.220 187 W CB 0.443 29.981 29.460 0.131 0.000 1.127 187 W HN 0.564 nan 8.180 nan 0.000 0.556 188 R N -0.391 120.183 120.500 0.124 0.000 2.297 188 R HA 0.096 4.436 4.340 -0.000 0.000 0.197 188 R C 0.450 176.735 176.300 -0.025 0.000 0.943 188 R CA 0.683 56.789 56.100 0.011 0.000 1.038 188 R CB 0.151 30.458 30.300 0.013 0.000 0.957 188 R HN -0.045 nan 8.270 nan 0.000 0.484 189 A N 0.823 123.639 122.820 -0.006 0.000 3.409 189 A HA 0.250 4.570 4.320 -0.000 0.000 0.282 189 A C -1.306 176.293 177.584 0.025 0.000 1.064 189 A CA -0.600 51.437 52.037 0.000 0.000 0.889 189 A CB 0.309 19.316 19.000 0.012 0.000 1.251 189 A HN 0.098 nan 8.150 nan 0.000 0.538 190 L N 1.027 122.256 121.223 0.010 0.000 2.275 190 L HA 0.507 4.847 4.340 -0.000 0.000 0.288 190 L C -0.175 176.799 176.870 0.174 0.000 1.046 190 L CA 0.132 55.020 54.840 0.081 0.000 0.805 190 L CB 0.941 42.971 42.059 -0.048 0.000 1.193 190 L HN 0.373 nan 8.230 nan 0.000 0.426 191 K N 6.414 126.910 120.400 0.159 0.000 2.281 191 K HA 0.463 4.783 4.320 -0.000 0.000 0.272 191 K C -1.465 175.244 176.600 0.181 0.000 1.048 191 K CA -0.437 55.912 56.287 0.103 0.000 0.898 191 K CB 1.002 33.531 32.500 0.048 0.000 1.128 191 K HN 0.587 nan 8.250 nan 0.000 0.460 192 Y N -0.761 119.552 120.300 0.023 0.000 2.644 192 Y HA 0.570 5.120 4.550 -0.000 0.000 0.338 192 Y C -1.198 174.691 175.900 -0.018 0.000 1.119 192 Y CA -1.341 56.772 58.100 0.022 0.000 1.060 192 Y CB 1.696 40.198 38.460 0.070 0.000 1.294 192 Y HN 0.487 nan 8.280 nan 0.000 0.472 193 E N 1.457 121.691 120.200 0.057 0.000 2.292 193 E HA 0.654 5.004 4.350 -0.000 0.000 0.272 193 E C -2.079 174.487 176.600 -0.057 0.000 0.881 193 E CA -0.935 55.421 56.400 -0.073 0.000 0.754 193 E CB 2.673 32.333 29.700 -0.067 0.000 1.201 193 E HN 0.677 nan 8.360 nan 0.000 0.425 194 V N 3.060 122.907 119.914 -0.112 0.000 2.630 194 V HA 0.438 4.558 4.120 -0.000 0.000 0.305 194 V C -0.549 175.354 176.094 -0.319 0.000 1.046 194 V CA -0.637 61.534 62.300 -0.214 0.000 0.934 194 V CB 1.732 33.475 31.823 -0.133 0.000 1.003 194 V HN 0.683 nan 8.190 nan 0.000 0.451 195 Q N 1.688 121.194 119.800 -0.490 0.000 2.285 195 Q HA 0.652 4.992 4.340 -0.000 0.000 0.269 195 Q C -0.049 175.756 176.000 -0.325 0.000 1.030 195 Q CA 0.784 56.308 55.803 -0.464 0.000 0.788 195 Q CB 1.766 30.014 28.738 -0.816 0.000 1.266 195 Q HN 1.279 nan 8.270 nan 0.000 0.438 196 G N 2.801 111.484 108.800 -0.195 0.000 2.542 196 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.235 196 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.235 196 G C -0.671 174.102 174.900 -0.211 0.000 1.286 196 G CA -0.136 44.886 45.100 -0.131 0.000 0.904 196 G HN 0.591 nan 8.290 nan 0.000 0.577 197 E N 0.144 120.242 120.200 -0.169 0.000 1.852 197 E HA 0.500 4.850 4.350 -0.000 0.000 0.276 197 E C -0.104 176.228 176.600 -0.447 0.000 1.163 197 E CA 0.028 56.260 56.400 -0.281 0.000 1.117 197 E CB 0.081 29.755 29.700 -0.043 0.000 1.124 197 E HN 0.703 nan 8.360 nan 0.000 0.458 198 V N 4.142 123.619 119.914 -0.729 0.000 2.638 198 V HA 0.515 4.635 4.120 -0.000 0.000 0.306 198 V C -0.624 174.996 176.094 -0.790 0.000 1.052 198 V CA -0.808 61.057 62.300 -0.725 0.000 0.885 198 V CB 1.116 32.568 31.823 -0.618 0.000 0.999 198 V HN 0.300 nan 8.190 nan 0.000 0.424 199 F N 0.729 120.588 119.950 -0.151 0.000 2.579 199 F HA 0.654 5.181 4.527 -0.000 0.000 0.324 199 F C 0.516 176.327 175.800 0.018 0.000 1.058 199 F CA -0.765 57.210 58.000 -0.042 0.000 0.944 199 F CB 2.211 41.184 39.000 -0.046 0.000 1.245 199 F HN 0.269 nan 8.300 nan 0.000 0.477 200 T N 3.195 117.879 114.554 0.217 0.000 2.756 200 T HA 0.470 4.820 4.350 -0.000 0.000 0.290 200 T C -0.389 174.332 174.700 0.035 0.000 0.985 200 T CA -0.776 61.370 62.100 0.076 0.000 0.955 200 T CB 0.550 69.438 68.868 0.033 0.000 0.930 200 T HN 0.232 nan 8.240 nan 0.000 0.451 201 K N 2.952 123.343 120.400 -0.015 0.000 2.444 201 K HA 0.561 4.881 4.320 -0.000 0.000 0.252 201 K C -2.940 173.603 176.600 -0.095 0.000 0.993 201 K CA -2.684 53.574 56.287 -0.048 0.000 0.847 201 K CB 1.362 33.832 32.500 -0.049 0.000 1.340 201 K HN 0.167 nan 8.250 nan 0.000 0.446 202 P HA 0.005 nan 4.420 nan 0.000 0.268 202 P C -0.499 176.651 177.300 -0.249 0.000 1.205 202 P CA -0.042 62.970 63.100 -0.145 0.000 0.771 202 P CB 0.302 31.929 31.700 -0.121 0.000 0.858 203 Q N 2.359 121.943 119.800 -0.360 0.000 2.392 203 Q HA 0.115 4.455 4.340 -0.000 0.000 0.262 203 Q C 0.099 175.668 176.000 -0.719 0.000 1.003 203 Q CA -0.137 55.208 55.803 -0.764 0.000 0.888 203 Q CB 0.379 28.497 28.738 -1.032 0.000 1.260 203 Q HN 0.402 nan 8.270 nan 0.000 0.435 204 L N 0.419 121.126 121.223 -0.859 0.000 2.446 204 L HA 0.122 4.462 4.340 -0.000 0.000 0.219 204 L C 0.224 176.940 176.870 -0.257 0.000 1.116 204 L CA -0.107 54.505 54.840 -0.380 0.000 0.844 204 L CB -0.188 41.819 42.059 -0.086 0.000 0.970 204 L HN 0.704 nan 8.230 nan 0.000 0.457 205 W N -0.636 120.567 121.300 -0.160 0.000 2.509 205 W HA 0.619 5.279 4.660 -0.000 0.000 0.351 205 W C -2.405 173.983 176.519 -0.218 0.000 1.107 205 W CA -2.899 54.297 57.345 -0.249 0.000 1.264 205 W CB -1.260 27.926 29.460 -0.456 0.000 1.312 205 W HN -0.349 nan 8.180 nan 0.000 0.608 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.103 63.100 0.005 0.000 0.800 206 P CB 0.000 31.690 31.700 -0.016 0.000 0.726