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 3npw_1_A DATA FIRST_RESID 3 DATA SEQUENCE TDLKASSLRA LKLMHLATAX XXDTDEKVIA LCHQAKTPVG TTDAIFIYPR DATA SEQUENCE FIPIARKTLK EQGTPEIRIW TSTNFPHGND DIDIALAETR AAIAYGADGV DATA SEQUENCE AVVFPYRALM AGNEQVGFDL VKACKEACAA ANVLLSVIIE TGELKDEALI DATA SEQUENCE RKASEISIKA GADHIVTSTG KVAVGATPES ARIMMEVIRD MGVEKTVGFI DATA SEQUENCE PAGGVRTAEE AQKYLAIADE LFGADWADAR HYAFGASSLL ASLLKALGHG 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.704 174.700 0.006 0.000 1.109 3 T CA 0.000 62.103 62.100 0.006 0.000 1.349 3 T CB 0.000 68.870 68.868 0.003 0.000 0.612 4 D N 0.054 120.456 120.400 0.004 0.000 2.197 4 D HA 0.366 5.028 4.640 0.037 0.000 0.212 4 D C 2.081 178.384 176.300 0.005 0.000 0.963 4 D CA 1.156 55.159 54.000 0.005 0.000 0.864 4 D CB -0.424 40.378 40.800 0.003 0.000 1.009 4 D HN 0.525 nan 8.370 nan 0.000 0.479 5 L N 0.222 121.446 121.223 0.002 0.000 2.017 5 L HA -0.003 4.360 4.340 0.037 0.000 0.208 5 L C 2.367 179.237 176.870 0.000 0.000 1.073 5 L CA 2.138 56.977 54.840 -0.001 0.000 0.745 5 L CB -0.458 41.598 42.059 -0.004 0.000 0.894 5 L HN 0.152 nan 8.230 nan 0.000 0.432 6 K N -0.687 119.715 120.400 0.004 0.000 2.032 6 K HA -0.153 4.190 4.320 0.037 0.000 0.209 6 K C 2.087 178.694 176.600 0.011 0.000 1.048 6 K CA 1.530 57.823 56.287 0.009 0.000 0.927 6 K CB -0.429 32.078 32.500 0.012 0.000 0.712 6 K HN 0.503 nan 8.250 nan 0.000 0.441 7 A N 1.135 123.961 122.820 0.011 0.000 1.902 7 A HA -0.190 4.153 4.320 0.037 0.000 0.217 7 A C 2.169 179.762 177.584 0.014 0.000 1.181 7 A CA 2.195 54.240 52.037 0.014 0.000 0.623 7 A CB -0.774 18.234 19.000 0.014 0.000 0.818 7 A HN 0.430 nan 8.150 nan 0.000 0.443 8 S N -0.545 115.162 115.700 0.012 0.000 2.399 8 S HA -0.110 4.382 4.470 0.037 0.000 0.231 8 S C 1.989 176.592 174.600 0.004 0.000 1.022 8 S CA 1.677 59.887 58.200 0.016 0.000 0.983 8 S CB -0.581 62.630 63.200 0.019 0.000 0.803 8 S HN 0.413 nan 8.310 nan 0.000 0.480 9 S N 1.691 117.385 115.700 -0.010 0.000 2.371 9 S HA 0.101 4.594 4.470 0.037 0.000 0.224 9 S C 1.699 176.288 174.600 -0.018 0.000 1.029 9 S CA 1.050 59.232 58.200 -0.030 0.000 0.978 9 S CB -0.564 62.623 63.200 -0.023 0.000 0.833 9 S HN 0.483 nan 8.310 nan 0.000 0.466 10 L N 2.129 123.352 121.223 0.001 0.000 2.056 10 L HA 0.045 4.407 4.340 0.037 0.000 0.207 10 L C 2.308 179.188 176.870 0.016 0.000 1.078 10 L CA 1.651 56.495 54.840 0.007 0.000 0.749 10 L CB -0.457 41.610 42.059 0.014 0.000 0.901 10 L HN 0.122 nan 8.230 nan 0.000 0.433 11 R N -0.594 119.921 120.500 0.024 0.000 2.083 11 R HA -0.191 4.172 4.340 0.037 0.000 0.237 11 R C 2.127 178.474 176.300 0.078 0.000 1.137 11 R CA 1.578 57.702 56.100 0.041 0.000 0.951 11 R CB -0.399 29.923 30.300 0.037 0.000 0.851 11 R HN 0.536 nan 8.270 nan 0.000 0.434 12 A N 1.030 123.895 122.820 0.075 0.000 1.897 12 A HA -0.125 4.217 4.320 0.037 0.000 0.215 12 A C 2.142 179.772 177.584 0.076 0.000 1.181 12 A CA 1.036 53.148 52.037 0.124 0.000 0.620 12 A CB -0.578 18.317 19.000 -0.175 0.000 0.821 12 A HN 0.444 nan 8.150 nan 0.000 0.443 13 L N -0.123 121.100 121.223 0.001 0.000 1.990 13 L HA -0.255 4.108 4.340 0.037 0.000 0.213 13 L C 2.367 179.262 176.870 0.042 0.000 1.072 13 L CA 2.265 57.108 54.840 0.005 0.000 0.755 13 L CB -0.302 41.748 42.059 -0.014 0.000 0.889 13 L HN 0.331 nan 8.230 nan 0.000 0.432 14 K N -0.424 120.005 120.400 0.048 0.000 2.280 14 K HA -0.126 4.217 4.320 0.037 0.000 0.202 14 K C 1.838 178.486 176.600 0.081 0.000 1.047 14 K CA 1.126 57.446 56.287 0.055 0.000 0.942 14 K CB -0.153 32.372 32.500 0.043 0.000 0.739 14 K HN 0.417 nan 8.250 nan 0.000 0.457 15 L N 0.408 121.702 121.223 0.118 0.000 2.558 15 L HA 0.115 4.477 4.340 0.037 0.000 0.225 15 L C 0.861 177.795 176.870 0.108 0.000 1.128 15 L CA -0.243 54.673 54.840 0.127 0.000 0.868 15 L CB -0.074 42.102 42.059 0.196 0.000 1.006 15 L HN 0.173 nan 8.230 nan 0.000 0.454 16 M N 0.116 119.798 119.600 0.135 0.000 2.239 16 M HA 0.009 4.512 4.480 0.037 0.000 0.348 16 M C -0.104 176.289 176.300 0.155 0.000 1.239 16 M CA 0.517 55.884 55.300 0.111 0.000 1.114 16 M CB 0.236 32.884 32.600 0.080 0.000 1.641 16 M HN 0.133 nan 8.290 nan 0.000 0.453 17 H N 3.740 122.743 119.070 -0.112 0.000 2.818 17 H HA 0.214 4.792 4.556 0.036 0.000 0.269 17 H C -0.677 174.621 175.328 -0.049 0.000 1.277 17 H CA -0.941 55.031 56.048 -0.127 0.000 1.290 17 H CB 0.424 29.995 29.762 -0.318 0.000 1.479 17 H HN 0.403 nan 8.280 nan 0.000 0.507 18 L N 3.432 124.718 121.223 0.105 0.000 2.477 18 L HA 0.241 4.604 4.340 0.037 0.000 0.272 18 L C 0.034 176.952 176.870 0.079 0.000 1.157 18 L CA 0.189 55.067 54.840 0.063 0.000 0.889 18 L CB -0.138 41.942 42.059 0.036 0.000 1.158 18 L HN 0.599 nan 8.230 nan 0.000 0.473 19 A N 3.566 126.429 122.820 0.071 0.000 2.313 19 A HA 0.695 5.037 4.320 0.037 0.000 0.323 19 A C -0.042 177.554 177.584 0.020 0.000 1.133 19 A CA -0.540 51.546 52.037 0.082 0.000 0.847 19 A CB 0.917 20.006 19.000 0.149 0.000 1.308 19 A HN 0.618 nan 8.150 nan 0.000 0.475 20 T N 0.811 115.362 114.554 -0.006 0.000 2.869 20 T HA 0.514 4.887 4.350 0.037 0.000 0.295 20 T C 0.653 175.357 174.700 0.006 0.000 0.987 20 T CA 0.485 62.570 62.100 -0.024 0.000 1.109 20 T CB 0.386 69.215 68.868 -0.065 0.000 0.932 20 T HN 1.069 nan 8.240 nan 0.000 0.518 26 T N -0.394 113.931 114.554 -0.380 0.000 2.841 26 T HA 0.408 4.780 4.350 0.037 0.000 0.296 26 T C 0.633 175.093 174.700 -0.400 0.000 1.166 26 T CA -0.696 61.286 62.100 -0.197 0.000 1.007 26 T CB 1.631 70.468 68.868 -0.050 0.000 1.253 26 T HN -0.045 nan 8.240 nan 0.000 0.511 27 D N 0.734 121.098 120.400 -0.059 0.000 2.126 27 D HA -0.122 4.541 4.640 0.037 0.000 0.190 27 D C 1.800 178.030 176.300 -0.116 0.000 1.001 27 D CA 1.883 55.858 54.000 -0.043 0.000 0.841 27 D CB -0.153 40.687 40.800 0.067 0.000 0.949 27 D HN 0.760 nan 8.370 nan 0.000 0.446 28 E N 0.668 120.822 120.200 -0.078 0.000 2.085 28 E HA -0.135 4.237 4.350 0.037 0.000 0.194 28 E C 2.056 178.593 176.600 -0.103 0.000 0.994 28 E CA 0.978 57.338 56.400 -0.066 0.000 0.801 28 E CB -0.066 29.616 29.700 -0.031 0.000 0.743 28 E HN 0.256 nan 8.360 nan 0.000 0.453 29 K N 0.141 120.454 120.400 -0.144 0.000 2.097 29 K HA -0.051 4.292 4.320 0.037 0.000 0.205 29 K C 2.084 178.557 176.600 -0.211 0.000 1.050 29 K CA 0.921 57.114 56.287 -0.157 0.000 0.938 29 K CB -0.023 32.383 32.500 -0.156 0.000 0.718 29 K HN -0.022 nan 8.250 nan 0.000 0.442 30 V N 1.787 121.514 119.914 -0.312 0.000 2.295 30 V HA -0.256 3.886 4.120 0.037 0.000 0.246 30 V C 2.143 178.097 176.094 -0.234 0.000 1.049 30 V CA 1.617 63.732 62.300 -0.309 0.000 1.024 30 V CB -0.382 31.187 31.823 -0.424 0.000 0.648 30 V HN 0.263 nan 8.190 nan 0.000 0.447 31 I N 0.638 121.076 120.570 -0.220 0.000 2.118 31 I HA -0.329 3.863 4.170 0.037 0.000 0.241 31 I C 2.701 178.558 176.117 -0.433 0.000 1.070 31 I CA 1.873 62.998 61.300 -0.290 0.000 1.327 31 I CB -0.672 37.226 38.000 -0.170 0.000 1.034 31 I HN 0.306 nan 8.210 nan 0.000 0.405 32 A N 0.396 123.087 122.820 -0.215 0.000 1.940 32 A HA -0.235 4.107 4.320 0.037 0.000 0.219 32 A C 2.280 179.802 177.584 -0.103 0.000 1.176 32 A CA 1.732 53.711 52.037 -0.096 0.000 0.631 32 A CB -0.859 18.125 19.000 -0.026 0.000 0.814 32 A HN 0.424 nan 8.150 nan 0.000 0.446 33 L N -0.304 120.840 121.223 -0.132 0.000 2.046 33 L HA -0.198 4.165 4.340 0.037 0.000 0.208 33 L C 2.519 179.331 176.870 -0.098 0.000 1.077 33 L CA 2.271 57.051 54.840 -0.099 0.000 0.747 33 L CB -0.645 41.348 42.059 -0.110 0.000 0.896 33 L HN 0.482 nan 8.230 nan 0.000 0.432 34 C N -0.586 118.611 119.300 -0.170 0.000 2.413 34 C HA -0.194 4.289 4.460 0.037 0.000 0.276 34 C C 2.643 177.586 174.990 -0.079 0.000 1.236 34 C CA 0.799 59.725 59.018 -0.154 0.000 1.735 34 C CB -1.504 26.101 27.740 -0.225 0.000 2.031 34 C HN 0.627 nan 8.230 nan 0.000 0.474 35 H N 0.202 119.258 119.070 -0.023 0.000 2.321 35 H HA -0.156 4.423 4.556 0.038 0.000 0.300 35 H C 2.255 177.572 175.328 -0.019 0.000 1.087 35 H CA 1.605 57.642 56.048 -0.019 0.000 1.319 35 H CB -0.944 28.806 29.762 -0.019 0.000 1.379 35 H HN 0.605 nan 8.280 nan 0.000 0.501 36 Q N 0.258 120.110 119.800 0.088 0.000 2.181 36 Q HA -0.109 4.254 4.340 0.037 0.000 0.205 36 Q C 2.206 178.218 176.000 0.021 0.000 0.980 36 Q CA 1.243 57.069 55.803 0.039 0.000 0.862 36 Q CB -0.026 28.720 28.738 0.014 0.000 0.905 36 Q HN 0.450 nan 8.270 nan 0.000 0.429 37 A N 0.673 123.503 122.820 0.017 0.000 2.119 37 A HA -0.079 4.264 4.320 0.037 0.000 0.217 37 A C 1.121 178.714 177.584 0.015 0.000 1.153 37 A CA 0.467 52.512 52.037 0.013 0.000 0.692 37 A CB -0.056 18.949 19.000 0.009 0.000 0.799 37 A HN 0.110 nan 8.150 nan 0.000 0.458 38 K N 1.802 122.217 120.400 0.025 0.000 2.257 38 K HA 0.256 4.599 4.320 0.037 0.000 0.270 38 K C -0.135 176.462 176.600 -0.004 0.000 1.098 38 K CA 0.075 56.372 56.287 0.016 0.000 0.943 38 K CB 0.194 32.714 32.500 0.034 0.000 1.316 38 K HN 0.363 nan 8.250 nan 0.000 0.447 39 T N 0.835 115.373 114.554 -0.027 0.000 2.944 39 T HA 0.365 4.738 4.350 0.037 0.000 0.284 39 T C -1.669 172.969 174.700 -0.103 0.000 1.010 39 T CA -1.890 60.173 62.100 -0.063 0.000 1.025 39 T CB 1.284 70.107 68.868 -0.074 0.000 1.079 39 T HN 0.268 nan 8.240 nan 0.000 0.516 40 P HA -0.041 nan 4.420 nan 0.000 0.220 40 P C 1.184 178.324 177.300 -0.268 0.000 1.144 40 P CA 0.916 63.864 63.100 -0.253 0.000 0.800 40 P CB -0.150 31.249 31.700 -0.502 0.000 0.772 41 V N -6.230 113.534 119.914 -0.250 0.000 3.427 41 V HA 0.685 4.828 4.120 0.037 0.000 0.305 41 V C 0.612 176.664 176.094 -0.070 0.000 1.412 41 V CA 0.280 62.490 62.300 -0.150 0.000 1.086 41 V CB -0.135 31.606 31.823 -0.138 0.000 0.964 41 V HN 0.226 nan 8.190 nan 0.000 0.439 42 G N -0.646 108.116 108.800 -0.062 0.000 2.347 42 G HA2 0.220 4.202 3.960 0.037 0.000 0.341 42 G HA3 0.220 4.202 3.960 0.037 0.000 0.341 42 G C -0.743 174.144 174.900 -0.021 0.000 1.287 42 G CA -0.181 44.901 45.100 -0.029 0.000 0.984 42 G HN 0.254 nan 8.290 nan 0.000 0.526 43 T N 0.942 115.494 114.554 -0.003 0.000 2.875 43 T HA 0.657 5.030 4.350 0.037 0.000 0.284 43 T C 1.207 175.917 174.700 0.018 0.000 0.995 43 T CA 0.604 62.709 62.100 0.007 0.000 1.060 43 T CB 0.788 69.664 68.868 0.013 0.000 0.967 43 T HN 1.339 nan 8.240 nan 0.000 0.476 44 T N 0.862 115.430 114.554 0.024 0.000 2.748 44 T HA 0.097 4.470 4.350 0.037 0.000 0.304 44 T C 1.156 175.890 174.700 0.057 0.000 1.041 44 T CA -0.303 61.822 62.100 0.042 0.000 1.033 44 T CB 0.496 69.392 68.868 0.046 0.000 0.995 44 T HN 0.603 nan 8.240 nan 0.000 0.536 45 D N 0.765 121.216 120.400 0.086 0.000 2.117 45 D HA 0.139 4.801 4.640 0.037 0.000 0.198 45 D C 0.620 176.970 176.300 0.083 0.000 0.982 45 D CA 1.449 55.507 54.000 0.097 0.000 0.828 45 D CB -0.086 40.801 40.800 0.144 0.000 0.967 45 D HN 0.965 nan 8.370 nan 0.000 0.464 46 A N -1.167 121.698 122.820 0.076 0.000 2.557 46 A HA 0.600 4.943 4.320 0.037 0.000 0.292 46 A C -1.193 176.414 177.584 0.039 0.000 1.139 46 A CA -0.695 51.359 52.037 0.029 0.000 0.665 46 A CB 0.604 19.549 19.000 -0.091 0.000 1.285 46 A HN 0.279 nan 8.150 nan 0.000 0.433 47 I N -2.878 117.716 120.570 0.040 0.000 2.797 47 I HA 0.868 5.060 4.170 0.037 0.000 0.307 47 I C -1.083 175.104 176.117 0.118 0.000 1.033 47 I CA -0.890 60.442 61.300 0.053 0.000 1.071 47 I CB 2.091 40.089 38.000 -0.003 0.000 1.255 47 I HN 0.608 nan 8.210 nan 0.000 0.445 48 F N 6.226 126.139 119.950 -0.062 0.000 2.445 48 F HA 0.737 5.284 4.527 0.033 0.000 0.348 48 F C -0.734 174.967 175.800 -0.164 0.000 1.125 48 F CA -0.636 57.314 58.000 -0.084 0.000 0.983 48 F CB 1.132 40.081 39.000 -0.086 0.000 1.198 48 F HN 0.536 nan 8.300 nan 0.000 0.436 49 I N 1.596 121.752 120.570 -0.690 0.000 2.994 49 I HA 0.503 4.696 4.170 0.037 0.000 0.306 49 I C -1.499 174.255 176.117 -0.606 0.000 1.195 49 I CA -1.250 59.728 61.300 -0.537 0.000 1.001 49 I CB 1.735 39.608 38.000 -0.211 0.000 1.244 49 I HN 0.310 nan 8.210 nan 0.000 0.437 50 Y N 2.857 123.040 120.300 -0.194 0.000 2.578 50 Y HA 0.177 4.742 4.550 0.024 0.000 0.339 50 Y C -1.574 174.165 175.900 -0.267 0.000 1.231 50 Y CA -0.977 57.008 58.100 -0.190 0.000 1.461 50 Y CB -0.172 38.271 38.460 -0.029 0.000 1.323 50 Y HN 0.453 nan 8.280 nan 0.000 0.590 51 P HA -0.247 nan 4.420 nan 0.000 0.217 51 P C 1.193 177.897 177.300 -0.993 0.000 1.151 51 P CA 2.281 65.138 63.100 -0.406 0.000 0.849 51 P CB 0.063 31.664 31.700 -0.166 0.000 0.787 52 R N -1.427 118.538 120.500 -0.893 0.000 2.237 52 R HA -0.035 4.328 4.340 0.037 0.000 0.219 52 R C 1.145 176.942 176.300 -0.838 0.000 1.080 52 R CA 1.270 56.747 56.100 -1.040 0.000 0.995 52 R CB -1.171 28.692 30.300 -0.729 0.000 0.875 52 R HN 0.156 nan 8.270 nan 0.000 0.462 53 F N 0.808 120.555 119.950 -0.339 0.000 2.765 53 F HA 0.311 4.858 4.527 0.033 0.000 0.302 53 F C 1.736 177.408 175.800 -0.213 0.000 1.111 53 F CA -0.663 57.210 58.000 -0.212 0.000 1.359 53 F CB -0.030 38.882 39.000 -0.147 0.000 1.097 53 F HN -0.120 nan 8.300 nan 0.000 0.577 54 I N 0.982 121.449 120.570 -0.173 0.000 2.142 54 I HA -0.212 3.980 4.170 0.037 0.000 0.240 54 I C -0.360 175.728 176.117 -0.048 0.000 1.078 54 I CA 1.443 62.670 61.300 -0.121 0.000 1.343 54 I CB -1.553 36.353 38.000 -0.157 0.000 1.046 54 I HN 0.010 nan 8.210 nan 0.000 0.405 55 P HA -0.172 nan 4.420 nan 0.000 0.216 55 P C 1.834 179.140 177.300 0.011 0.000 1.153 55 P CA 1.228 64.338 63.100 0.016 0.000 0.848 55 P CB 0.046 31.777 31.700 0.053 0.000 0.787 56 I N -0.134 120.449 120.570 0.021 0.000 2.286 56 I HA -0.185 4.008 4.170 0.037 0.000 0.248 56 I C 2.045 178.162 176.117 0.000 0.000 1.115 56 I CA 1.081 62.397 61.300 0.027 0.000 1.392 56 I CB -1.292 36.745 38.000 0.062 0.000 1.065 56 I HN -0.167 nan 8.210 nan 0.000 0.418 57 A N 0.042 122.858 122.820 -0.006 0.000 1.902 57 A HA -0.245 4.097 4.320 0.037 0.000 0.217 57 A C 2.460 180.023 177.584 -0.035 0.000 1.181 57 A CA 1.866 53.879 52.037 -0.040 0.000 0.623 57 A CB -0.637 18.335 19.000 -0.047 0.000 0.818 57 A HN 0.381 nan 8.150 nan 0.000 0.443 58 R N 0.389 120.874 120.500 -0.025 0.000 2.083 58 R HA -0.162 4.200 4.340 0.037 0.000 0.237 58 R C 2.196 178.489 176.300 -0.011 0.000 1.137 58 R CA 2.318 58.406 56.100 -0.019 0.000 0.951 58 R CB -0.485 29.805 30.300 -0.016 0.000 0.851 58 R HN 0.572 nan 8.270 nan 0.000 0.434 59 K N -0.945 119.451 120.400 -0.005 0.000 2.032 59 K HA -0.132 4.210 4.320 0.037 0.000 0.209 59 K C 1.701 178.302 176.600 0.002 0.000 1.048 59 K CA 2.034 58.322 56.287 0.001 0.000 0.927 59 K CB -0.224 32.280 32.500 0.007 0.000 0.712 59 K HN 0.257 nan 8.250 nan 0.000 0.441 60 T N 1.992 116.539 114.554 -0.012 0.000 2.684 60 T HA -0.135 4.238 4.350 0.037 0.000 0.267 60 T C 1.849 176.549 174.700 -0.000 0.000 1.036 60 T CA 1.510 63.598 62.100 -0.019 0.000 1.148 60 T CB -0.160 68.651 68.868 -0.095 0.000 0.863 60 T HN 0.168 nan 8.240 nan 0.000 0.436 61 L N 0.647 121.862 121.223 -0.013 0.000 2.056 61 L HA -0.068 4.294 4.340 0.037 0.000 0.207 61 L C 2.710 179.589 176.870 0.015 0.000 1.078 61 L CA 1.320 56.161 54.840 0.002 0.000 0.749 61 L CB -0.499 41.555 42.059 -0.009 0.000 0.901 61 L HN 0.199 nan 8.230 nan 0.000 0.433 62 K N 0.644 121.050 120.400 0.009 0.000 2.032 62 K HA -0.229 4.113 4.320 0.037 0.000 0.209 62 K C 1.882 178.493 176.600 0.019 0.000 1.048 62 K CA 1.897 58.191 56.287 0.011 0.000 0.927 62 K CB -0.015 32.489 32.500 0.007 0.000 0.712 62 K HN 0.375 nan 8.250 nan 0.000 0.441 63 E N 0.103 120.319 120.200 0.026 0.000 2.285 63 E HA -0.175 4.197 4.350 0.037 0.000 0.194 63 E C 1.806 178.430 176.600 0.040 0.000 0.997 63 E CA 0.881 57.300 56.400 0.031 0.000 0.845 63 E CB 0.114 29.835 29.700 0.035 0.000 0.782 63 E HN 0.558 nan 8.360 nan 0.000 0.491 64 Q N 0.002 119.837 119.800 0.058 0.000 2.444 64 Q HA 0.087 4.450 4.340 0.037 0.000 0.206 64 Q C 1.021 177.041 176.000 0.034 0.000 0.948 64 Q CA 0.622 56.461 55.803 0.060 0.000 0.946 64 Q CB 0.306 29.115 28.738 0.119 0.000 1.027 64 Q HN 0.154 nan 8.270 nan 0.000 0.513 65 G N 1.436 110.252 108.800 0.026 0.000 2.147 65 G HA2 -0.298 3.685 3.960 0.037 0.000 0.244 65 G HA3 -0.298 3.685 3.960 0.037 0.000 0.244 65 G C 0.305 175.215 174.900 0.017 0.000 1.005 65 G CA 0.604 45.714 45.100 0.017 0.000 0.713 65 G HN 0.629 nan 8.290 nan 0.000 0.515 66 T N -2.071 112.496 114.554 0.020 0.000 3.444 66 T HA 0.634 5.007 4.350 0.037 0.000 0.265 66 T C -0.949 173.758 174.700 0.013 0.000 1.537 66 T CA -0.701 61.409 62.100 0.017 0.000 1.530 66 T CB 1.795 70.676 68.868 0.021 0.000 0.958 66 T HN 0.110 nan 8.240 nan 0.000 0.684 67 P HA -0.062 nan 4.420 nan 0.000 0.234 67 P C 1.267 178.569 177.300 0.004 0.000 1.167 67 P CA 0.701 63.804 63.100 0.004 0.000 0.763 67 P CB 0.304 32.006 31.700 0.003 0.000 0.835 68 E N 0.571 120.776 120.200 0.009 0.000 2.371 68 E HA -0.038 4.334 4.350 0.037 0.000 0.194 68 E C 0.843 177.454 176.600 0.018 0.000 1.012 68 E CA -0.021 56.387 56.400 0.012 0.000 0.860 68 E CB -0.814 28.895 29.700 0.015 0.000 0.811 68 E HN 0.309 nan 8.360 nan 0.000 0.502 69 I N 3.112 123.692 120.570 0.017 0.000 2.664 69 I HA -0.011 4.181 4.170 0.037 0.000 0.284 69 I C 0.781 176.908 176.117 0.016 0.000 1.154 69 I CA 0.174 61.487 61.300 0.021 0.000 1.402 69 I CB 0.069 38.079 38.000 0.016 0.000 1.395 69 I HN -0.137 nan 8.210 nan 0.000 0.545 70 R N 6.139 126.658 120.500 0.032 0.000 2.583 70 R HA 0.641 5.004 4.340 0.037 0.000 0.268 70 R C -0.493 175.820 176.300 0.023 0.000 1.101 70 R CA -0.512 55.602 56.100 0.022 0.000 1.180 70 R CB 0.968 31.304 30.300 0.059 0.000 1.128 70 R HN 0.520 nan 8.270 nan 0.000 0.568 71 I N 0.996 121.540 120.570 -0.043 0.000 2.410 71 I HA 0.250 4.443 4.170 0.037 0.000 0.286 71 I C -1.020 175.014 176.117 -0.139 0.000 1.009 71 I CA -0.438 60.829 61.300 -0.055 0.000 1.111 71 I CB 1.164 39.111 38.000 -0.087 0.000 1.262 71 I HN 0.343 nan 8.210 nan 0.000 0.443 72 W N 4.889 126.089 121.300 -0.168 0.000 2.496 72 W HA 0.630 5.311 4.660 0.035 0.000 0.327 72 W C 0.601 176.996 176.519 -0.206 0.000 1.086 72 W CA -0.150 57.128 57.345 -0.111 0.000 1.222 72 W CB 1.808 31.242 29.460 -0.044 0.000 1.304 72 W HN 0.288 nan 8.180 nan 0.000 0.547 73 T N 0.777 115.311 114.554 -0.032 0.000 2.742 73 T HA 0.702 5.075 4.350 0.037 0.000 0.282 73 T C -0.740 173.887 174.700 -0.121 0.000 1.025 73 T CA -0.657 61.248 62.100 -0.323 0.000 1.020 73 T CB 0.926 69.630 68.868 -0.272 0.000 1.317 73 T HN 0.346 nan 8.240 nan 0.000 0.538 74 S N 0.505 116.040 115.700 -0.276 0.000 2.542 74 S HA 0.836 5.328 4.470 0.037 0.000 0.293 74 S C -0.577 174.027 174.600 0.006 0.000 1.089 74 S CA -0.563 57.559 58.200 -0.129 0.000 0.961 74 S CB 1.554 64.341 63.200 -0.688 0.000 1.062 74 S HN 1.097 nan 8.310 nan 0.000 0.483 75 T N -1.409 113.226 114.554 0.135 0.000 2.864 75 T HA 0.619 4.991 4.350 0.037 0.000 0.299 75 T C -0.095 174.718 174.700 0.189 0.000 1.166 75 T CA -0.671 61.520 62.100 0.152 0.000 1.007 75 T CB 1.089 70.021 68.868 0.107 0.000 1.219 75 T HN 0.822 nan 8.240 nan 0.000 0.506 76 N N -0.728 118.062 118.700 0.151 0.000 2.693 76 N HA -0.177 4.585 4.740 0.037 0.000 0.249 76 N C -0.937 174.376 175.510 -0.327 0.000 1.119 76 N CA 0.729 53.820 53.050 0.068 0.000 0.717 76 N CB -1.495 37.059 38.487 0.113 0.000 1.071 76 N HN 0.688 nan 8.380 nan 0.000 0.555 77 F N 0.260 120.002 119.950 -0.347 0.000 2.480 77 F HA 0.624 5.168 4.527 0.028 0.000 0.329 77 F C -1.530 174.158 175.800 -0.186 0.000 1.091 77 F CA -1.919 55.955 58.000 -0.210 0.000 0.972 77 F CB 1.550 40.589 39.000 0.065 0.000 1.150 77 F HN -0.119 nan 8.300 nan 0.000 0.467 78 P HA -0.032 nan 4.420 nan 0.000 0.255 78 P C 1.038 178.112 177.300 -0.377 0.000 1.248 78 P CA 0.832 63.367 63.100 -0.943 0.000 0.807 78 P CB -0.327 30.805 31.700 -0.948 0.000 1.150 79 H N -0.223 118.825 119.070 -0.037 0.000 2.421 79 H HA 0.004 4.581 4.556 0.035 0.000 0.298 79 H C 1.232 176.551 175.328 -0.014 0.000 1.087 79 H CA 0.926 56.974 56.048 -0.001 0.000 1.330 79 H CB -1.246 28.511 29.762 -0.009 0.000 1.388 79 H HN 0.166 nan 8.280 nan 0.000 0.526 80 G N 2.003 110.806 108.800 0.005 0.000 2.338 80 G HA2 -0.295 3.688 3.960 0.037 0.000 0.296 80 G HA3 -0.295 3.688 3.960 0.037 0.000 0.296 80 G C -0.488 174.446 174.900 0.056 0.000 1.040 80 G CA 0.280 45.425 45.100 0.074 0.000 1.004 80 G HN 0.492 nan 8.290 nan 0.000 0.509 81 N N 0.481 119.383 118.700 0.337 0.000 2.415 81 N HA 0.284 5.047 4.740 0.037 0.000 0.248 81 N C 1.193 176.707 175.510 0.005 0.000 1.271 81 N CA 0.210 53.305 53.050 0.075 0.000 0.913 81 N CB 0.535 38.990 38.487 -0.054 0.000 1.129 81 N HN 0.499 nan 8.380 nan 0.000 0.444 82 D N -1.638 118.733 120.400 -0.048 0.000 2.328 82 D HA -0.052 4.611 4.640 0.037 0.000 0.221 82 D C -0.383 175.893 176.300 -0.041 0.000 1.072 82 D CA -0.081 53.881 54.000 -0.062 0.000 0.850 82 D CB -0.246 40.510 40.800 -0.072 0.000 0.922 82 D HN 0.261 nan 8.370 nan 0.000 0.516 83 D N 0.998 121.382 120.400 -0.026 0.000 2.352 83 D HA 0.095 4.758 4.640 0.037 0.000 0.245 83 D C 1.333 177.632 176.300 -0.003 0.000 1.224 83 D CA -0.299 53.691 54.000 -0.018 0.000 0.879 83 D CB 0.700 41.486 40.800 -0.023 0.000 1.057 83 D HN 0.089 nan 8.370 nan 0.000 0.491 84 I N 2.588 123.152 120.570 -0.009 0.000 2.286 84 I HA -0.205 3.988 4.170 0.037 0.000 0.245 84 I C 1.628 177.746 176.117 0.002 0.000 1.104 84 I CA 0.464 61.760 61.300 -0.007 0.000 1.397 84 I CB 0.048 38.041 38.000 -0.011 0.000 1.072 84 I HN 0.306 nan 8.210 nan 0.000 0.417 85 D N 1.351 121.751 120.400 -0.001 0.000 2.123 85 D HA -0.169 4.494 4.640 0.037 0.000 0.196 85 D C 2.257 178.561 176.300 0.007 0.000 0.992 85 D CA 1.501 55.501 54.000 0.000 0.000 0.833 85 D CB -0.215 40.583 40.800 -0.004 0.000 0.954 85 D HN 0.361 nan 8.370 nan 0.000 0.455 86 I N 1.203 121.780 120.570 0.012 0.000 2.202 86 I HA -0.220 3.972 4.170 0.037 0.000 0.242 86 I C 2.564 178.711 176.117 0.051 0.000 1.091 86 I CA 0.929 62.246 61.300 0.027 0.000 1.368 86 I CB -0.237 37.779 38.000 0.026 0.000 1.058 86 I HN -0.083 nan 8.210 nan 0.000 0.410 87 A N 0.788 123.643 122.820 0.059 0.000 1.902 87 A HA -0.228 4.115 4.320 0.037 0.000 0.217 87 A C 2.257 179.869 177.584 0.047 0.000 1.181 87 A CA 1.623 53.703 52.037 0.072 0.000 0.623 87 A CB -0.821 18.218 19.000 0.065 0.000 0.818 87 A HN 0.389 nan 8.150 nan 0.000 0.443 88 L N -0.302 120.936 121.223 0.025 0.000 2.046 88 L HA -0.025 4.338 4.340 0.037 0.000 0.208 88 L C 2.644 179.519 176.870 0.008 0.000 1.077 88 L CA 2.158 57.005 54.840 0.011 0.000 0.747 88 L CB -0.832 41.227 42.059 0.001 0.000 0.896 88 L HN 0.339 nan 8.230 nan 0.000 0.432 89 A N -0.583 122.242 122.820 0.009 0.000 1.877 89 A HA -0.239 4.104 4.320 0.037 0.000 0.216 89 A C 2.133 179.724 177.584 0.011 0.000 1.186 89 A CA 1.842 53.880 52.037 0.002 0.000 0.620 89 A CB -0.710 18.290 19.000 0.001 0.000 0.822 89 A HN 0.612 nan 8.150 nan 0.000 0.443 90 E N -0.787 119.434 120.200 0.035 0.000 2.118 90 E HA -0.157 4.215 4.350 0.037 0.000 0.195 90 E C 2.045 178.673 176.600 0.046 0.000 0.992 90 E CA 1.697 58.129 56.400 0.054 0.000 0.804 90 E CB -0.380 29.372 29.700 0.086 0.000 0.741 90 E HN 0.628 nan 8.360 nan 0.000 0.458 91 T N 0.665 115.240 114.554 0.035 0.000 2.777 91 T HA -0.102 4.270 4.350 0.037 0.000 0.266 91 T C 1.792 176.491 174.700 -0.001 0.000 1.040 91 T CA 0.930 63.042 62.100 0.020 0.000 1.141 91 T CB -0.115 68.763 68.868 0.016 0.000 0.868 91 T HN 0.110 nan 8.240 nan 0.000 0.444 92 R N 0.902 121.395 120.500 -0.011 0.000 2.081 92 R HA 0.003 4.366 4.340 0.037 0.000 0.235 92 R C 2.782 179.051 176.300 -0.051 0.000 1.131 92 R CA 1.328 57.408 56.100 -0.032 0.000 0.960 92 R CB -0.422 29.857 30.300 -0.036 0.000 0.856 92 R HN 0.370 nan 8.270 nan 0.000 0.436 93 A N 1.033 123.826 122.820 -0.045 0.000 1.873 93 A HA -0.068 4.274 4.320 0.037 0.000 0.215 93 A C 2.363 179.950 177.584 0.004 0.000 1.186 93 A CA 1.502 53.483 52.037 -0.092 0.000 0.616 93 A CB -0.674 18.288 19.000 -0.064 0.000 0.823 93 A HN 0.387 nan 8.150 nan 0.000 0.442 94 A N 0.126 123.008 122.820 0.104 0.000 1.908 94 A HA -0.153 4.190 4.320 0.037 0.000 0.218 94 A C 2.125 179.749 177.584 0.066 0.000 1.181 94 A CA 1.673 53.800 52.037 0.148 0.000 0.627 94 A CB -0.692 18.337 19.000 0.048 0.000 0.818 94 A HN 0.511 nan 8.150 nan 0.000 0.445 95 I N -0.300 120.266 120.570 -0.007 0.000 2.127 95 I HA -0.321 3.871 4.170 0.037 0.000 0.241 95 I C 3.006 179.102 176.117 -0.036 0.000 1.075 95 I CA 1.219 62.494 61.300 -0.041 0.000 1.334 95 I CB -0.413 37.556 38.000 -0.052 0.000 1.040 95 I HN 0.368 nan 8.210 nan 0.000 0.405 96 A N 0.023 122.805 122.820 -0.064 0.000 1.940 96 A HA -0.256 4.087 4.320 0.037 0.000 0.219 96 A C 2.148 179.676 177.584 -0.094 0.000 1.176 96 A CA 1.641 53.611 52.037 -0.111 0.000 0.631 96 A CB -1.051 17.837 19.000 -0.188 0.000 0.814 96 A HN 0.433 nan 8.150 nan 0.000 0.446 97 Y N -0.934 119.325 120.300 -0.068 0.000 2.352 97 Y HA 0.170 4.744 4.550 0.041 0.000 0.292 97 Y C 1.986 177.842 175.900 -0.073 0.000 1.136 97 Y CA 0.917 58.975 58.100 -0.070 0.000 1.227 97 Y CB -0.147 38.266 38.460 -0.079 0.000 0.991 97 Y HN 0.511 nan 8.280 nan 0.000 0.545 98 G N -1.198 107.648 108.800 0.077 0.000 2.147 98 G HA2 -0.014 3.969 3.960 0.037 0.000 0.128 98 G HA3 -0.014 3.969 3.960 0.037 0.000 0.128 98 G C 0.061 174.930 174.900 -0.052 0.000 1.026 98 G CA -0.408 44.692 45.100 0.001 0.000 0.693 98 G HN 0.527 nan 8.290 nan 0.000 0.499 99 A N 0.168 122.945 122.820 -0.072 0.000 2.511 99 A HA 0.495 4.837 4.320 0.037 0.000 0.242 99 A C 1.255 178.692 177.584 -0.246 0.000 1.069 99 A CA 0.934 52.869 52.037 -0.170 0.000 0.763 99 A CB 0.323 19.215 19.000 -0.180 0.000 1.001 99 A HN 0.230 nan 8.150 nan 0.000 0.498 100 D N 1.453 121.647 120.400 -0.344 0.000 2.213 100 D HA 0.117 4.780 4.640 0.037 0.000 0.205 100 D C 0.929 176.794 176.300 -0.725 0.000 0.961 100 D CA 1.745 55.499 54.000 -0.411 0.000 0.853 100 D CB 0.246 40.852 40.800 -0.325 0.000 0.967 100 D HN 0.695 nan 8.370 nan 0.000 0.496 101 G N -0.334 107.741 108.800 -1.210 0.000 2.696 101 G HA2 0.493 4.475 3.960 0.037 0.000 0.295 101 G HA3 0.493 4.475 3.960 0.037 0.000 0.295 101 G C -1.468 172.842 174.900 -0.984 0.000 1.398 101 G CA -0.385 43.649 45.100 -1.776 0.000 0.920 101 G HN -0.071 nan 8.290 nan 0.000 0.492 102 V N 0.704 120.323 119.914 -0.492 0.000 2.444 102 V HA 0.673 4.815 4.120 0.037 0.000 0.294 102 V C 0.367 176.618 176.094 0.262 0.000 1.022 102 V CA -0.748 61.525 62.300 -0.045 0.000 0.850 102 V CB 1.494 33.297 31.823 -0.034 0.000 0.992 102 V HN 1.160 nan 8.190 nan 0.000 0.426 103 A N 4.931 127.997 122.820 0.410 0.000 2.391 103 A HA 0.630 4.973 4.320 0.037 0.000 0.316 103 A C -0.294 177.454 177.584 0.273 0.000 1.381 103 A CA -0.256 52.004 52.037 0.371 0.000 0.998 103 A CB 0.739 19.955 19.000 0.360 0.000 1.147 103 A HN 0.778 nan 8.150 nan 0.000 0.545 104 V N 4.383 124.433 119.914 0.228 0.000 2.607 104 V HA 0.339 4.481 4.120 0.037 0.000 0.289 104 V C 0.139 176.375 176.094 0.237 0.000 1.053 104 V CA -0.223 62.200 62.300 0.206 0.000 0.996 104 V CB 1.583 33.494 31.823 0.147 0.000 0.995 104 V HN 0.595 nan 8.190 nan 0.000 0.476 105 V N 7.652 127.707 119.914 0.236 0.000 2.488 105 V HA 0.206 4.348 4.120 0.037 0.000 0.277 105 V C 0.176 176.424 176.094 0.255 0.000 1.046 105 V CA -0.332 62.117 62.300 0.248 0.000 0.986 105 V CB 0.790 32.727 31.823 0.190 0.000 0.989 105 V HN 0.758 nan 8.190 nan 0.000 0.475 106 F N 8.560 128.610 119.950 0.168 0.000 2.602 106 F HA 0.210 4.758 4.527 0.036 0.000 0.367 106 F C -1.479 174.426 175.800 0.176 0.000 1.126 106 F CA -1.587 56.511 58.000 0.163 0.000 1.321 106 F CB 0.761 39.860 39.000 0.166 0.000 1.094 106 F HN 0.369 nan 8.300 nan 0.000 0.594 107 P HA -0.017 nan 4.420 nan 0.000 0.249 107 P C -0.436 176.866 177.300 0.004 0.000 1.737 107 P CA 0.269 63.239 63.100 -0.216 0.000 1.128 107 P CB -0.935 30.584 31.700 -0.300 0.000 1.942 108 Y N 1.440 121.911 120.300 0.284 0.000 2.373 108 Y HA 0.055 4.626 4.550 0.035 0.000 0.293 108 Y C 2.087 178.100 175.900 0.188 0.000 1.129 108 Y CA 0.442 58.755 58.100 0.355 0.000 1.226 108 Y CB -0.933 37.684 38.460 0.263 0.000 1.000 108 Y HN -0.055 nan 8.280 nan 0.000 0.549 109 R N 0.791 121.110 120.500 -0.303 0.000 2.115 109 R HA 0.003 4.365 4.340 0.037 0.000 0.226 109 R C 2.551 178.841 176.300 -0.017 0.000 1.100 109 R CA 0.990 57.016 56.100 -0.124 0.000 0.980 109 R CB -0.404 29.762 30.300 -0.225 0.000 0.875 109 R HN 0.520 nan 8.270 nan 0.000 0.445 110 A N 1.146 123.945 122.820 -0.035 0.000 1.898 110 A HA -0.142 4.201 4.320 0.037 0.000 0.216 110 A C 2.057 179.681 177.584 0.067 0.000 1.181 110 A CA 0.953 52.989 52.037 -0.002 0.000 0.620 110 A CB -0.400 18.575 19.000 -0.041 0.000 0.819 110 A HN 0.250 nan 8.150 nan 0.000 0.442 111 L N -0.533 120.780 121.223 0.151 0.000 2.046 111 L HA -0.124 4.238 4.340 0.037 0.000 0.208 111 L C 2.446 179.409 176.870 0.155 0.000 1.077 111 L CA 2.164 57.132 54.840 0.214 0.000 0.747 111 L CB -0.453 41.851 42.059 0.409 0.000 0.896 111 L HN 0.430 nan 8.230 nan 0.000 0.432 112 M N -0.610 119.082 119.600 0.154 0.000 2.202 112 M HA -0.168 4.334 4.480 0.037 0.000 0.262 112 M C 1.981 178.328 176.300 0.078 0.000 1.063 112 M CA 1.740 57.110 55.300 0.117 0.000 1.097 112 M CB -0.559 32.119 32.600 0.131 0.000 1.382 112 M HN 0.431 nan 8.290 nan 0.000 0.413 113 A N -0.482 122.376 122.820 0.064 0.000 2.238 113 A HA 0.417 4.759 4.320 0.037 0.000 0.208 113 A C 1.686 179.296 177.584 0.043 0.000 1.177 113 A CA 0.748 52.811 52.037 0.044 0.000 0.804 113 A CB -0.710 18.306 19.000 0.027 0.000 0.823 113 A HN 0.664 nan 8.150 nan 0.000 0.482 114 G N -0.636 108.198 108.800 0.058 0.000 2.179 114 G HA2 -0.237 3.745 3.960 0.037 0.000 0.220 114 G HA3 -0.237 3.745 3.960 0.037 0.000 0.220 114 G C 0.097 175.031 174.900 0.056 0.000 0.990 114 G CA 0.109 45.242 45.100 0.054 0.000 0.646 114 G HN 0.546 nan 8.290 nan 0.000 0.517 115 N N 1.427 120.161 118.700 0.058 0.000 2.521 115 N HA 0.325 5.087 4.740 0.037 0.000 0.236 115 N C 1.292 176.855 175.510 0.088 0.000 1.067 115 N CA 0.107 53.190 53.050 0.055 0.000 0.939 115 N CB 0.444 38.949 38.487 0.030 0.000 1.201 115 N HN 0.575 nan 8.380 nan 0.000 0.511 116 E N 1.411 121.671 120.200 0.100 0.000 2.208 116 E HA -0.112 4.260 4.350 0.037 0.000 0.193 116 E C 0.885 177.570 176.600 0.142 0.000 0.988 116 E CA 0.655 57.143 56.400 0.146 0.000 0.828 116 E CB 0.337 30.107 29.700 0.116 0.000 0.763 116 E HN 0.595 nan 8.360 nan 0.000 0.478 117 Q N 0.493 120.345 119.800 0.088 0.000 2.123 117 Q HA -0.061 4.301 4.340 0.037 0.000 0.199 117 Q C 2.390 178.460 176.000 0.116 0.000 0.966 117 Q CA 0.634 56.491 55.803 0.091 0.000 0.845 117 Q CB -0.454 28.310 28.738 0.044 0.000 0.907 117 Q HN 0.191 nan 8.270 nan 0.000 0.439 118 V N 0.849 120.791 119.914 0.047 0.000 2.343 118 V HA -0.153 3.989 4.120 0.037 0.000 0.247 118 V C 2.108 178.150 176.094 -0.086 0.000 1.051 118 V CA 2.210 64.505 62.300 -0.008 0.000 1.036 118 V CB -0.808 30.989 31.823 -0.043 0.000 0.654 118 V HN 0.448 nan 8.190 nan 0.000 0.451 119 G N -1.010 107.678 108.800 -0.186 0.000 2.446 119 G HA2 -0.361 3.622 3.960 0.037 0.000 0.217 119 G HA3 -0.361 3.622 3.960 0.037 0.000 0.217 119 G C 1.564 176.414 174.900 -0.083 0.000 1.168 119 G CA 1.202 45.985 45.100 -0.529 0.000 0.771 119 G HN 0.550 nan 8.290 nan 0.000 0.551 120 F N 1.956 121.923 119.950 0.028 0.000 2.065 120 F HA -0.135 4.415 4.527 0.038 0.000 0.298 120 F C 2.376 178.192 175.800 0.026 0.000 1.112 120 F CA 2.253 60.296 58.000 0.073 0.000 1.212 120 F CB -0.059 38.989 39.000 0.078 0.000 0.975 120 F HN 0.102 nan 8.300 nan 0.000 0.476 121 D N 0.395 120.894 120.400 0.166 0.000 2.117 121 D HA -0.176 4.487 4.640 0.037 0.000 0.198 121 D C 2.387 178.653 176.300 -0.057 0.000 0.982 121 D CA 1.265 55.306 54.000 0.069 0.000 0.828 121 D CB -0.654 40.217 40.800 0.118 0.000 0.967 121 D HN 0.378 nan 8.370 nan 0.000 0.464 122 L N 0.607 121.788 121.223 -0.070 0.000 1.989 122 L HA -0.190 4.172 4.340 0.037 0.000 0.211 122 L C 2.398 179.218 176.870 -0.082 0.000 1.071 122 L CA 1.102 55.894 54.840 -0.080 0.000 0.749 122 L CB -0.137 41.852 42.059 -0.116 0.000 0.890 122 L HN -0.126 nan 8.230 nan 0.000 0.431 123 V N -0.063 119.790 119.914 -0.103 0.000 2.343 123 V HA -0.323 3.820 4.120 0.037 0.000 0.247 123 V C 2.511 178.531 176.094 -0.123 0.000 1.051 123 V CA 2.235 64.498 62.300 -0.062 0.000 1.036 123 V CB -0.580 31.252 31.823 0.015 0.000 0.654 123 V HN 0.487 nan 8.190 nan 0.000 0.451 124 K N 0.355 120.602 120.400 -0.255 0.000 2.097 124 K HA -0.093 4.249 4.320 0.037 0.000 0.205 124 K C 2.170 178.691 176.600 -0.132 0.000 1.050 124 K CA 1.361 57.489 56.287 -0.266 0.000 0.938 124 K CB -0.377 31.841 32.500 -0.470 0.000 0.718 124 K HN 0.380 nan 8.250 nan 0.000 0.442 125 A N 0.835 123.596 122.820 -0.098 0.000 1.865 125 A HA -0.216 4.126 4.320 0.037 0.000 0.217 125 A C 2.430 179.993 177.584 -0.036 0.000 1.191 125 A CA 1.873 53.880 52.037 -0.049 0.000 0.623 125 A CB -1.190 17.791 19.000 -0.031 0.000 0.826 125 A HN 0.586 nan 8.150 nan 0.000 0.444 126 C N -0.850 118.432 119.300 -0.030 0.000 2.446 126 C HA -0.031 4.451 4.460 0.037 0.000 0.277 126 C C 2.687 177.669 174.990 -0.014 0.000 1.275 126 C CA 1.380 60.391 59.018 -0.011 0.000 1.727 126 C CB -0.899 26.848 27.740 0.012 0.000 2.010 126 C HN 0.739 nan 8.230 nan 0.000 0.486 127 K N 2.098 122.484 120.400 -0.023 0.000 2.074 127 K HA -0.150 4.192 4.320 0.037 0.000 0.209 127 K C 1.922 178.508 176.600 -0.024 0.000 1.048 127 K CA 2.266 58.541 56.287 -0.020 0.000 0.926 127 K CB -0.518 31.961 32.500 -0.034 0.000 0.713 127 K HN 0.469 nan 8.250 nan 0.000 0.444 128 E N -0.456 119.725 120.200 -0.031 0.000 2.077 128 E HA -0.098 4.275 4.350 0.037 0.000 0.193 128 E C 2.121 178.708 176.600 -0.022 0.000 0.989 128 E CA 0.997 57.383 56.400 -0.024 0.000 0.800 128 E CB -0.811 28.875 29.700 -0.022 0.000 0.746 128 E HN 0.608 nan 8.360 nan 0.000 0.452 129 A N 0.215 123.021 122.820 -0.022 0.000 1.877 129 A HA -0.204 4.138 4.320 0.037 0.000 0.216 129 A C 2.538 180.104 177.584 -0.030 0.000 1.186 129 A CA 1.656 53.679 52.037 -0.024 0.000 0.620 129 A CB -1.140 17.847 19.000 -0.022 0.000 0.822 129 A HN 0.562 nan 8.150 nan 0.000 0.443 130 C N -1.108 118.174 119.300 -0.030 0.000 2.429 130 C HA 0.083 4.566 4.460 0.037 0.000 0.277 130 C C 3.338 178.303 174.990 -0.041 0.000 1.262 130 C CA 0.736 59.728 59.018 -0.042 0.000 1.733 130 C CB -1.324 26.392 27.740 -0.040 0.000 2.010 130 C HN 0.701 nan 8.230 nan 0.000 0.483 131 A N 0.595 123.397 122.820 -0.029 0.000 1.902 131 A HA 0.038 4.381 4.320 0.037 0.000 0.217 131 A C 2.368 179.937 177.584 -0.025 0.000 1.181 131 A CA 2.057 54.080 52.037 -0.024 0.000 0.623 131 A CB -0.945 18.046 19.000 -0.015 0.000 0.818 131 A HN 0.584 nan 8.150 nan 0.000 0.443 132 A N -0.539 122.267 122.820 -0.025 0.000 2.024 132 A HA 0.187 4.530 4.320 0.037 0.000 0.220 132 A C 2.154 179.720 177.584 -0.029 0.000 1.164 132 A CA 1.913 53.935 52.037 -0.024 0.000 0.643 132 A CB -0.620 18.366 19.000 -0.022 0.000 0.806 132 A HN 1.146 nan 8.150 nan 0.000 0.451 133 A N -1.291 121.507 122.820 -0.038 0.000 2.345 133 A HA 0.304 4.647 4.320 0.037 0.000 0.225 133 A C 0.589 178.143 177.584 -0.051 0.000 1.243 133 A CA 0.297 52.307 52.037 -0.045 0.000 0.875 133 A CB -0.253 18.715 19.000 -0.053 0.000 0.929 133 A HN 0.453 nan 8.150 nan 0.000 0.502 134 N N -0.740 117.932 118.700 -0.046 0.000 2.740 134 N HA -0.126 4.636 4.740 0.037 0.000 0.248 134 N C -0.634 174.832 175.510 -0.074 0.000 1.062 134 N CA 1.098 54.118 53.050 -0.049 0.000 0.704 134 N CB -1.606 36.857 38.487 -0.040 0.000 0.968 134 N HN 0.260 nan 8.380 nan 0.000 0.547 135 V N 0.913 120.773 119.914 -0.091 0.000 2.555 135 V HA 0.426 4.569 4.120 0.037 0.000 0.302 135 V C 0.885 176.896 176.094 -0.138 0.000 1.038 135 V CA -0.840 61.369 62.300 -0.152 0.000 0.887 135 V CB 2.227 33.954 31.823 -0.160 0.000 0.991 135 V HN 0.128 nan 8.190 nan 0.000 0.434 136 L N 4.514 125.620 121.223 -0.194 0.000 2.426 136 L HA 0.369 4.732 4.340 0.037 0.000 0.271 136 L C -0.386 176.464 176.870 -0.034 0.000 1.169 136 L CA -0.204 54.603 54.840 -0.054 0.000 0.836 136 L CB 0.808 42.966 42.059 0.165 0.000 1.112 136 L HN 0.458 nan 8.230 nan 0.000 0.465 137 L N 2.542 123.847 121.223 0.137 0.000 2.298 137 L HA 0.396 4.759 4.340 0.037 0.000 0.284 137 L C -0.181 176.897 176.870 0.346 0.000 1.013 137 L CA 0.364 55.318 54.840 0.190 0.000 0.824 137 L CB 1.513 43.632 42.059 0.100 0.000 1.221 137 L HN 0.502 nan 8.230 nan 0.000 0.418 138 S N 3.125 119.098 115.700 0.454 0.000 2.617 138 S HA 0.744 5.237 4.470 0.037 0.000 0.283 138 S C -0.752 173.983 174.600 0.225 0.000 1.189 138 S CA -0.584 57.819 58.200 0.338 0.000 1.036 138 S CB 1.781 65.109 63.200 0.215 0.000 1.014 138 S HN 0.399 nan 8.310 nan 0.000 0.522 139 V N 3.467 123.478 119.914 0.162 0.000 2.443 139 V HA 0.413 4.556 4.120 0.037 0.000 0.293 139 V C -0.522 175.642 176.094 0.116 0.000 1.021 139 V CA -0.515 61.887 62.300 0.171 0.000 0.848 139 V CB 1.223 33.166 31.823 0.201 0.000 0.998 139 V HN 0.756 nan 8.190 nan 0.000 0.424 140 I N 5.928 126.583 120.570 0.142 0.000 2.325 140 I HA 0.313 4.506 4.170 0.037 0.000 0.291 140 I C 1.204 177.391 176.117 0.116 0.000 1.019 140 I CA -0.085 61.264 61.300 0.081 0.000 1.302 140 I CB 1.356 39.424 38.000 0.113 0.000 1.401 140 I HN 0.747 nan 8.210 nan 0.000 0.485 141 I N 1.711 122.288 120.570 0.010 0.000 3.941 141 I HA 0.312 4.504 4.170 0.037 0.000 0.321 141 I C 0.427 176.475 176.117 -0.114 0.000 1.284 141 I CA 0.016 61.302 61.300 -0.024 0.000 1.226 141 I CB 0.122 38.014 38.000 -0.181 0.000 1.045 141 I HN 0.626 nan 8.210 nan 0.000 0.420 142 E N 2.419 122.505 120.200 -0.190 0.000 2.260 142 E HA -0.195 4.177 4.350 0.037 0.000 0.204 142 E C 1.037 177.443 176.600 -0.323 0.000 1.319 142 E CA 0.763 56.934 56.400 -0.382 0.000 0.679 142 E CB -1.527 27.628 29.700 -0.908 0.000 1.158 142 E HN 0.786 nan 8.360 nan 0.000 0.376 143 T N -2.794 111.658 114.554 -0.170 0.000 2.759 143 T HA -0.177 4.195 4.350 0.037 0.000 0.269 143 T C 1.970 176.615 174.700 -0.092 0.000 1.042 143 T CA 1.405 63.444 62.100 -0.101 0.000 1.140 143 T CB -0.458 68.389 68.868 -0.035 0.000 0.864 143 T HN 0.478 nan 8.240 nan 0.000 0.455 144 G N 1.024 109.763 108.800 -0.102 0.000 2.479 144 G HA2 -0.154 3.829 3.960 0.037 0.000 0.220 144 G HA3 -0.154 3.829 3.960 0.037 0.000 0.220 144 G C 1.672 176.525 174.900 -0.079 0.000 1.115 144 G CA 0.655 45.711 45.100 -0.073 0.000 0.757 144 G HN 0.489 nan 8.290 nan 0.000 0.560 145 E N -0.174 119.935 120.200 -0.152 0.000 2.251 145 E HA 0.167 4.539 4.350 0.037 0.000 0.194 145 E C 2.714 179.297 176.600 -0.030 0.000 0.964 145 E CA -0.119 56.224 56.400 -0.096 0.000 0.868 145 E CB -0.168 29.429 29.700 -0.173 0.000 0.828 145 E HN 0.396 nan 8.360 nan 0.000 0.481 146 L N 0.752 121.932 121.223 -0.071 0.000 2.017 146 L HA -0.228 4.134 4.340 0.037 0.000 0.208 146 L C 1.454 178.331 176.870 0.011 0.000 1.073 146 L CA 1.555 56.397 54.840 0.004 0.000 0.745 146 L CB -0.310 41.739 42.059 -0.018 0.000 0.894 146 L HN 0.098 nan 8.230 nan 0.000 0.432 147 K N -1.456 118.940 120.400 -0.008 0.000 7.382 147 K HA -0.300 4.042 4.320 0.037 0.000 0.476 147 K C 0.507 177.111 176.600 0.006 0.000 0.371 147 K CA 1.958 58.246 56.287 0.002 0.000 1.942 147 K CB -1.241 31.266 32.500 0.012 0.000 0.717 147 K HN 0.341 nan 8.250 nan 0.000 0.835 148 D N 1.101 121.508 120.400 0.012 0.000 2.371 148 D HA 0.027 4.690 4.640 0.037 0.000 0.256 148 D C 0.959 177.262 176.300 0.006 0.000 1.193 148 D CA 0.541 54.549 54.000 0.012 0.000 0.881 148 D CB 1.150 41.962 40.800 0.020 0.000 1.143 148 D HN 0.315 nan 8.370 nan 0.000 0.473 149 E N 3.283 123.485 120.200 0.002 0.000 2.114 149 E HA -0.320 4.053 4.350 0.037 0.000 0.199 149 E C 1.474 178.072 176.600 -0.003 0.000 1.008 149 E CA 1.555 57.953 56.400 -0.003 0.000 0.810 149 E CB -0.007 29.689 29.700 -0.006 0.000 0.739 149 E HN 0.581 nan 8.360 nan 0.000 0.456 150 A N 0.518 123.340 122.820 0.002 0.000 1.968 150 A HA -0.043 4.299 4.320 0.037 0.000 0.217 150 A C 2.163 179.752 177.584 0.008 0.000 1.169 150 A CA 0.733 52.773 52.037 0.005 0.000 0.638 150 A CB -0.386 18.620 19.000 0.009 0.000 0.812 150 A HN 0.319 nan 8.150 nan 0.000 0.446 151 L N -0.474 120.757 121.223 0.013 0.000 2.056 151 L HA -0.143 4.219 4.340 0.037 0.000 0.207 151 L C 2.425 179.287 176.870 -0.013 0.000 1.078 151 L CA 1.053 55.903 54.840 0.018 0.000 0.749 151 L CB -0.447 41.634 42.059 0.036 0.000 0.901 151 L HN 0.380 nan 8.230 nan 0.000 0.433 152 I N -0.465 120.094 120.570 -0.019 0.000 2.127 152 I HA -0.349 3.844 4.170 0.037 0.000 0.241 152 I C 2.781 178.871 176.117 -0.045 0.000 1.075 152 I CA 1.452 62.730 61.300 -0.037 0.000 1.334 152 I CB -0.385 37.602 38.000 -0.021 0.000 1.040 152 I HN 0.243 nan 8.210 nan 0.000 0.405 153 R N 0.529 121.014 120.500 -0.025 0.000 2.073 153 R HA -0.200 4.162 4.340 0.037 0.000 0.234 153 R C 2.354 178.642 176.300 -0.020 0.000 1.134 153 R CA 1.291 57.379 56.100 -0.019 0.000 0.952 153 R CB -0.405 29.890 30.300 -0.010 0.000 0.850 153 R HN 0.127 nan 8.270 nan 0.000 0.433 154 K N 1.258 121.649 120.400 -0.015 0.000 2.009 154 K HA -0.103 4.240 4.320 0.037 0.000 0.210 154 K C 1.926 178.499 176.600 -0.046 0.000 1.049 154 K CA 1.896 58.183 56.287 -0.000 0.000 0.929 154 K CB -0.575 31.940 32.500 0.025 0.000 0.714 154 K HN 0.158 nan 8.250 nan 0.000 0.440 155 A N -0.085 122.645 122.820 -0.151 0.000 1.908 155 A HA -0.158 4.185 4.320 0.037 0.000 0.218 155 A C 2.260 179.616 177.584 -0.380 0.000 1.181 155 A CA 2.331 54.081 52.037 -0.479 0.000 0.627 155 A CB -0.841 17.794 19.000 -0.607 0.000 0.818 155 A HN 0.399 nan 8.150 nan 0.000 0.445 156 S N -0.741 114.855 115.700 -0.173 0.000 2.368 156 S HA -0.154 4.338 4.470 0.037 0.000 0.224 156 S C 1.939 176.536 174.600 -0.005 0.000 1.029 156 S CA 1.273 59.431 58.200 -0.070 0.000 0.988 156 S CB -0.249 62.945 63.200 -0.011 0.000 0.838 156 S HN 0.751 nan 8.310 nan 0.000 0.462 157 E N 1.110 121.315 120.200 0.009 0.000 2.047 157 E HA -0.108 4.265 4.350 0.037 0.000 0.191 157 E C 1.983 178.652 176.600 0.115 0.000 0.987 157 E CA 0.953 57.388 56.400 0.058 0.000 0.799 157 E CB -0.194 29.535 29.700 0.048 0.000 0.752 157 E HN 0.465 nan 8.360 nan 0.000 0.449 158 I N 0.878 121.533 120.570 0.141 0.000 2.151 158 I HA -0.305 3.887 4.170 0.037 0.000 0.243 158 I C 2.609 178.909 176.117 0.305 0.000 1.080 158 I CA 1.129 62.604 61.300 0.292 0.000 1.339 158 I CB -0.313 37.929 38.000 0.402 0.000 1.039 158 I HN 0.073 nan 8.210 nan 0.000 0.409 159 S N 0.819 116.643 115.700 0.207 0.000 2.359 159 S HA -0.160 4.333 4.470 0.037 0.000 0.224 159 S C 2.031 176.710 174.600 0.132 0.000 1.035 159 S CA 1.453 59.768 58.200 0.192 0.000 1.018 159 S CB -0.388 62.876 63.200 0.107 0.000 0.876 159 S HN 0.320 nan 8.310 nan 0.000 0.448 160 I N 1.284 121.923 120.570 0.115 0.000 2.163 160 I HA -0.242 3.950 4.170 0.037 0.000 0.243 160 I C 2.389 178.580 176.117 0.122 0.000 1.085 160 I CA 1.319 62.681 61.300 0.104 0.000 1.347 160 I CB -0.248 37.810 38.000 0.095 0.000 1.044 160 I HN 0.224 nan 8.210 nan 0.000 0.408 161 K N 0.645 121.154 120.400 0.182 0.000 2.097 161 K HA -0.076 4.266 4.320 0.037 0.000 0.205 161 K C 2.011 178.774 176.600 0.272 0.000 1.050 161 K CA 1.360 57.805 56.287 0.264 0.000 0.938 161 K CB -0.204 32.504 32.500 0.346 0.000 0.718 161 K HN 0.298 nan 8.250 nan 0.000 0.442 162 A N 0.310 123.182 122.820 0.087 0.000 2.235 162 A HA 0.130 4.473 4.320 0.037 0.000 0.208 162 A C 1.308 178.786 177.584 -0.177 0.000 1.172 162 A CA 1.009 52.799 52.037 -0.412 0.000 0.786 162 A CB -0.282 18.387 19.000 -0.551 0.000 0.804 162 A HN 0.438 nan 8.150 nan 0.000 0.479 163 G N -2.214 106.572 108.800 -0.024 0.000 2.138 163 G HA2 0.178 4.161 3.960 0.037 0.000 0.193 163 G HA3 0.178 4.161 3.960 0.037 0.000 0.193 163 G C 0.361 175.271 174.900 0.017 0.000 0.998 163 G CA 0.040 45.138 45.100 -0.003 0.000 0.668 163 G HN 1.583 nan 8.290 nan 0.000 0.516 164 A N 0.297 123.142 122.820 0.042 0.000 2.584 164 A HA 0.408 4.750 4.320 0.037 0.000 0.239 164 A C 1.315 178.921 177.584 0.036 0.000 1.043 164 A CA 1.199 53.277 52.037 0.068 0.000 0.756 164 A CB 0.258 19.314 19.000 0.094 0.000 0.963 164 A HN 0.287 nan 8.150 nan 0.000 0.511 165 D N 0.626 121.048 120.400 0.036 0.000 2.249 165 D HA 0.053 4.715 4.640 0.037 0.000 0.205 165 D C 0.012 176.096 176.300 -0.360 0.000 0.962 165 D CA 1.515 55.448 54.000 -0.111 0.000 0.860 165 D CB 0.069 40.845 40.800 -0.040 0.000 0.955 165 D HN 0.808 nan 8.370 nan 0.000 0.505 166 H N -1.393 117.699 119.070 0.037 0.000 2.980 166 H HA 0.498 5.077 4.556 0.039 0.000 0.367 166 H C -0.456 174.863 175.328 -0.016 0.000 1.206 166 H CA -0.880 55.152 56.048 -0.027 0.000 1.126 166 H CB 1.989 31.667 29.762 -0.139 0.000 1.838 166 H HN -0.178 nan 8.280 nan 0.000 0.552 167 I N -0.574 120.058 120.570 0.103 0.000 2.474 167 I HA 0.794 4.986 4.170 0.037 0.000 0.294 167 I C -1.135 174.915 176.117 -0.112 0.000 1.005 167 I CA -1.149 60.181 61.300 0.049 0.000 1.113 167 I CB 1.900 39.961 38.000 0.102 0.000 1.289 167 I HN 0.196 nan 8.210 nan 0.000 0.436 168 V N 3.664 123.487 119.914 -0.152 0.000 2.735 168 V HA 0.323 4.465 4.120 0.037 0.000 0.310 168 V C 1.112 177.075 176.094 -0.218 0.000 1.061 168 V CA -0.027 62.077 62.300 -0.327 0.000 0.913 168 V CB 1.862 33.512 31.823 -0.289 0.000 1.005 168 V HN 0.988 nan 8.190 nan 0.000 0.428 169 T N 0.187 114.576 114.554 -0.275 0.000 2.770 169 T HA 0.027 4.399 4.350 0.037 0.000 0.263 169 T C 0.653 175.276 174.700 -0.128 0.000 1.039 169 T CA 0.971 62.995 62.100 -0.127 0.000 1.142 169 T CB 0.017 68.837 68.868 -0.080 0.000 0.868 169 T HN 0.602 nan 8.240 nan 0.000 0.435 170 S N 0.313 115.921 115.700 -0.154 0.000 2.556 170 S HA 0.474 4.967 4.470 0.037 0.000 0.271 170 S C 0.951 175.504 174.600 -0.078 0.000 1.135 170 S CA -0.323 57.804 58.200 -0.122 0.000 0.858 170 S CB 1.895 65.030 63.200 -0.109 0.000 1.114 170 S HN 0.528 nan 8.310 nan 0.000 0.468 171 T N -1.264 113.258 114.554 -0.054 0.000 3.023 171 T HA 0.247 4.620 4.350 0.037 0.000 0.266 171 T C 1.579 176.336 174.700 0.096 0.000 1.093 171 T CA 1.050 63.170 62.100 0.034 0.000 1.129 171 T CB -0.615 68.071 68.868 -0.303 0.000 0.899 171 T HN 1.808 nan 8.240 nan 0.000 0.491 172 G N 1.462 110.266 108.800 0.007 0.000 2.162 172 G HA2 -0.243 3.740 3.960 0.037 0.000 0.260 172 G HA3 -0.243 3.740 3.960 0.037 0.000 0.260 172 G C 0.803 175.731 174.900 0.045 0.000 0.976 172 G CA 0.429 45.549 45.100 0.033 0.000 0.655 172 G HN 0.528 nan 8.290 nan 0.000 0.533 173 K N -0.402 119.995 120.400 -0.005 0.000 2.402 173 K HA 0.408 4.750 4.320 0.037 0.000 0.204 173 K C 1.050 177.638 176.600 -0.020 0.000 1.056 173 K CA 0.865 57.145 56.287 -0.011 0.000 1.069 173 K CB 1.009 33.448 32.500 -0.101 0.000 0.888 173 K HN 0.950 nan 8.250 nan 0.000 0.546 174 V N -3.446 116.451 119.914 -0.029 0.000 3.234 174 V HA 0.704 4.846 4.120 0.037 0.000 0.317 174 V C 1.343 177.434 176.094 -0.006 0.000 1.147 174 V CA -0.367 61.924 62.300 -0.014 0.000 1.037 174 V CB 1.413 33.220 31.823 -0.027 0.000 1.148 174 V HN -0.063 nan 8.190 nan 0.000 0.455 175 A N 0.586 123.407 122.820 0.002 0.000 1.841 175 A HA 0.157 4.499 4.320 0.037 0.000 0.214 175 A C 1.087 178.673 177.584 0.004 0.000 1.195 175 A CA 1.771 53.813 52.037 0.008 0.000 0.611 175 A CB -0.739 18.268 19.000 0.013 0.000 0.835 175 A HN 1.087 nan 8.150 nan 0.000 0.443 176 V N 0.205 120.117 119.914 -0.004 0.000 2.406 176 V HA 0.537 4.680 4.120 0.037 0.000 0.272 176 V C 1.030 177.114 176.094 -0.017 0.000 1.043 176 V CA -0.122 62.176 62.300 -0.002 0.000 0.915 176 V CB 0.472 32.295 31.823 -0.000 0.000 0.988 176 V HN 0.525 nan 8.190 nan 0.000 0.466 177 G N 3.128 111.927 108.800 -0.002 0.000 3.075 177 G HA2 0.649 4.632 3.960 0.037 0.000 0.156 177 G HA3 0.649 4.632 3.960 0.037 0.000 0.156 177 G C 0.131 175.038 174.900 0.011 0.000 1.403 177 G CA -0.109 44.983 45.100 -0.014 0.000 1.033 177 G HN 0.990 nan 8.290 nan 0.000 0.589 178 A N -0.283 122.548 122.820 0.018 0.000 2.462 178 A HA 0.576 4.919 4.320 0.037 0.000 0.243 178 A C 0.634 178.352 177.584 0.224 0.000 1.076 178 A CA 0.772 52.858 52.037 0.080 0.000 0.773 178 A CB -0.191 18.764 19.000 -0.075 0.000 1.010 178 A HN 1.386 nan 8.150 nan 0.000 0.493 179 T N -0.569 114.145 114.554 0.266 0.000 2.916 179 T HA 0.625 4.997 4.350 0.037 0.000 0.292 179 T C -2.373 172.516 174.700 0.315 0.000 1.055 179 T CA -1.776 60.478 62.100 0.257 0.000 1.009 179 T CB 1.756 70.695 68.868 0.117 0.000 1.118 179 T HN 0.217 nan 8.240 nan 0.000 0.497 180 P HA -0.106 nan 4.420 nan 0.000 0.216 180 P C 1.041 178.368 177.300 0.045 0.000 1.150 180 P CA 1.235 64.321 63.100 -0.022 0.000 0.843 180 P CB 0.110 31.722 31.700 -0.147 0.000 0.787 181 E N -0.675 119.548 120.200 0.038 0.000 2.028 181 E HA -0.119 4.253 4.350 0.037 0.000 0.191 181 E C 2.215 178.834 176.600 0.031 0.000 0.988 181 E CA 1.493 57.905 56.400 0.020 0.000 0.799 181 E CB -1.128 28.579 29.700 0.012 0.000 0.755 181 E HN 0.113 nan 8.360 nan 0.000 0.447 182 S N 0.653 116.393 115.700 0.066 0.000 2.359 182 S HA -0.269 4.224 4.470 0.037 0.000 0.223 182 S C 2.118 176.762 174.600 0.074 0.000 1.039 182 S CA 1.249 59.492 58.200 0.071 0.000 1.042 182 S CB -0.607 62.654 63.200 0.101 0.000 0.915 182 S HN 0.430 nan 8.310 nan 0.000 0.439 183 A N 1.737 124.645 122.820 0.147 0.000 1.892 183 A HA -0.209 4.134 4.320 0.037 0.000 0.218 183 A C 2.101 179.520 177.584 -0.275 0.000 1.188 183 A CA 2.025 54.056 52.037 -0.009 0.000 0.631 183 A CB -0.672 18.532 19.000 0.340 0.000 0.822 183 A HN 0.486 nan 8.150 nan 0.000 0.447 184 R N -0.307 120.130 120.500 -0.105 0.000 2.081 184 R HA -0.099 4.264 4.340 0.037 0.000 0.235 184 R C 1.982 178.201 176.300 -0.135 0.000 1.131 184 R CA 1.804 57.824 56.100 -0.134 0.000 0.960 184 R CB -0.459 29.790 30.300 -0.085 0.000 0.856 184 R HN 0.546 nan 8.270 nan 0.000 0.436 185 I N 0.590 121.110 120.570 -0.084 0.000 2.163 185 I HA -0.356 3.836 4.170 0.037 0.000 0.243 185 I C 2.466 178.541 176.117 -0.071 0.000 1.085 185 I CA 1.666 62.927 61.300 -0.064 0.000 1.347 185 I CB -0.199 37.782 38.000 -0.031 0.000 1.044 185 I HN 0.296 nan 8.210 nan 0.000 0.408 186 M N -0.628 118.924 119.600 -0.080 0.000 2.132 186 M HA -0.211 4.291 4.480 0.037 0.000 0.263 186 M C 2.465 178.721 176.300 -0.073 0.000 1.065 186 M CA 1.854 57.132 55.300 -0.037 0.000 1.122 186 M CB -0.369 32.288 32.600 0.094 0.000 1.365 186 M HN 0.211 nan 8.290 nan 0.000 0.411 187 M N -0.099 119.354 119.600 -0.244 0.000 2.159 187 M HA -0.199 4.303 4.480 0.037 0.000 0.263 187 M C 1.873 178.140 176.300 -0.055 0.000 1.063 187 M CA 1.644 56.891 55.300 -0.089 0.000 1.110 187 M CB -0.501 31.995 32.600 -0.173 0.000 1.374 187 M HN 0.264 nan 8.290 nan 0.000 0.411 188 E N -0.299 119.820 120.200 -0.135 0.000 2.118 188 E HA -0.187 4.185 4.350 0.037 0.000 0.195 188 E C 1.970 178.538 176.600 -0.052 0.000 0.992 188 E CA 1.428 57.751 56.400 -0.127 0.000 0.804 188 E CB -0.179 29.452 29.700 -0.115 0.000 0.741 188 E HN 0.337 nan 8.360 nan 0.000 0.458 189 V N 1.299 121.203 119.914 -0.015 0.000 2.358 189 V HA -0.246 3.897 4.120 0.037 0.000 0.246 189 V C 2.222 178.350 176.094 0.056 0.000 1.047 189 V CA 1.436 63.746 62.300 0.017 0.000 1.035 189 V CB -0.387 31.449 31.823 0.021 0.000 0.658 189 V HN 0.247 nan 8.190 nan 0.000 0.452 190 I N -0.414 120.219 120.570 0.104 0.000 2.127 190 I HA -0.275 3.918 4.170 0.037 0.000 0.241 190 I C 2.788 179.007 176.117 0.170 0.000 1.075 190 I CA 1.835 63.227 61.300 0.153 0.000 1.334 190 I CB -0.477 37.642 38.000 0.198 0.000 1.040 190 I HN 0.203 nan 8.210 nan 0.000 0.405 191 R N 0.977 121.595 120.500 0.196 0.000 2.082 191 R HA -0.222 4.141 4.340 0.037 0.000 0.234 191 R C 1.959 178.270 176.300 0.019 0.000 1.136 191 R CA 2.385 58.535 56.100 0.084 0.000 0.935 191 R CB -0.387 29.807 30.300 -0.177 0.000 0.842 191 R HN 0.320 nan 8.270 nan 0.000 0.430 192 D N 0.267 120.663 120.400 -0.007 0.000 2.158 192 D HA -0.217 4.445 4.640 0.037 0.000 0.197 192 D C 1.836 178.146 176.300 0.016 0.000 0.995 192 D CA 1.589 55.586 54.000 -0.006 0.000 0.846 192 D CB -0.179 40.613 40.800 -0.013 0.000 0.941 192 D HN 0.384 nan 8.370 nan 0.000 0.456 193 M N -0.927 118.695 119.600 0.036 0.000 2.558 193 M HA 0.115 4.618 4.480 0.037 0.000 0.255 193 M C 1.085 177.415 176.300 0.051 0.000 1.113 193 M CA 0.682 56.009 55.300 0.046 0.000 1.097 193 M CB 0.335 32.970 32.600 0.058 0.000 1.426 193 M HN 0.068 nan 8.290 nan 0.000 0.488 194 G N 1.655 110.489 108.800 0.057 0.000 2.246 194 G HA2 -0.192 3.791 3.960 0.037 0.000 0.273 194 G HA3 -0.192 3.791 3.960 0.037 0.000 0.273 194 G C 0.321 175.265 174.900 0.073 0.000 1.055 194 G CA 0.313 45.449 45.100 0.060 0.000 0.851 194 G HN 0.574 nan 8.290 nan 0.000 0.500 195 V N -3.319 116.648 119.914 0.088 0.000 3.121 195 V HA 0.493 4.636 4.120 0.037 0.000 0.344 195 V C 1.687 177.853 176.094 0.120 0.000 1.390 195 V CA 0.777 63.134 62.300 0.096 0.000 1.177 195 V CB 0.457 32.335 31.823 0.092 0.000 1.163 195 V HN 0.187 nan 8.190 nan 0.000 0.484 196 E N 2.395 122.653 120.200 0.096 0.000 2.114 196 E HA -0.177 4.195 4.350 0.037 0.000 0.199 196 E C 2.323 179.115 176.600 0.320 0.000 1.008 196 E CA 2.820 59.262 56.400 0.069 0.000 0.810 196 E CB -0.377 29.308 29.700 -0.024 0.000 0.739 196 E HN 0.788 nan 8.360 nan 0.000 0.456 197 K N 0.125 120.649 120.400 0.207 0.000 2.305 197 K HA 0.056 4.398 4.320 0.037 0.000 0.199 197 K C 2.000 178.786 176.600 0.311 0.000 1.047 197 K CA 1.480 57.893 56.287 0.210 0.000 0.976 197 K CB -0.614 31.964 32.500 0.129 0.000 0.765 197 K HN 0.384 nan 8.250 nan 0.000 0.474 198 T N -3.713 110.962 114.554 0.201 0.000 3.003 198 T HA 0.393 4.765 4.350 0.037 0.000 0.261 198 T C 0.135 174.851 174.700 0.026 0.000 1.003 198 T CA 0.168 62.325 62.100 0.095 0.000 0.917 198 T CB 0.384 69.290 68.868 0.064 0.000 1.084 198 T HN 0.009 nan 8.240 nan 0.000 0.522 199 V N 1.577 121.554 119.914 0.104 0.000 2.483 199 V HA 0.782 4.925 4.120 0.037 0.000 0.297 199 V C 0.645 176.824 176.094 0.142 0.000 1.027 199 V CA -0.918 61.411 62.300 0.048 0.000 0.855 199 V CB 1.260 33.139 31.823 0.094 0.000 0.995 199 V HN 0.503 nan 8.190 nan 0.000 0.424 200 G N 2.477 111.223 108.800 -0.091 0.000 2.522 200 G HA2 0.674 4.656 3.960 0.037 0.000 0.304 200 G HA3 0.674 4.656 3.960 0.037 0.000 0.304 200 G C -1.458 173.554 174.900 0.186 0.000 1.210 200 G CA -0.412 44.700 45.100 0.019 0.000 0.960 200 G HN 0.539 nan 8.290 nan 0.000 0.497 201 F N -0.226 119.705 119.950 -0.031 0.000 2.551 201 F HA 0.729 5.279 4.527 0.039 0.000 0.316 201 F C -0.760 174.663 175.800 -0.629 0.000 1.089 201 F CA -1.402 56.482 58.000 -0.192 0.000 0.915 201 F CB 1.782 40.762 39.000 -0.033 0.000 1.186 201 F HN 0.242 nan 8.300 nan 0.000 0.456 202 I N 7.466 127.023 120.570 -1.687 0.000 2.468 202 I HA 0.321 4.513 4.170 0.037 0.000 0.284 202 I C -2.581 172.554 176.117 -1.638 0.000 1.038 202 I CA -2.007 58.350 61.300 -1.571 0.000 1.083 202 I CB 2.014 39.394 38.000 -1.033 0.000 1.223 202 I HN 0.354 nan 8.210 nan 0.000 0.443 203 P HA 0.400 nan 4.420 nan 0.000 0.281 203 P C -0.921 176.035 177.300 -0.573 0.000 1.252 203 P CA -0.054 62.549 63.100 -0.829 0.000 0.778 203 P CB 1.835 32.989 31.700 -0.911 0.000 0.895 204 A N 2.282 124.864 122.820 -0.398 0.000 2.587 204 A HA 0.833 5.175 4.320 0.037 0.000 0.293 204 A C -0.096 177.390 177.584 -0.164 0.000 1.087 204 A CA -0.418 51.449 52.037 -0.284 0.000 0.692 204 A CB 1.130 19.918 19.000 -0.354 0.000 1.291 204 A HN 0.824 nan 8.150 nan 0.000 0.407 205 G N -0.540 108.197 108.800 -0.105 0.000 3.445 205 G HA2 0.453 4.435 3.960 0.037 0.000 0.680 205 G HA3 0.453 4.435 3.960 0.037 0.000 0.680 205 G C 1.414 176.307 174.900 -0.011 0.000 0.972 205 G CA 0.929 46.002 45.100 -0.046 0.000 0.798 205 G HN 2.900 nan 8.290 nan 0.000 0.461 206 G N -0.490 108.316 108.800 0.009 0.000 2.168 206 G HA2 -0.029 3.954 3.960 0.037 0.000 0.263 206 G HA3 -0.029 3.954 3.960 0.037 0.000 0.263 206 G C 0.664 175.600 174.900 0.060 0.000 0.977 206 G CA 0.731 45.852 45.100 0.034 0.000 0.659 206 G HN 2.052 nan 8.290 nan 0.000 0.533 207 V N 0.353 120.301 119.914 0.056 0.000 2.381 207 V HA 0.378 4.521 4.120 0.037 0.000 0.257 207 V C 1.430 177.545 176.094 0.035 0.000 1.057 207 V CA 0.785 63.143 62.300 0.097 0.000 1.013 207 V CB 0.713 32.608 31.823 0.119 0.000 1.069 207 V HN 0.437 nan 8.190 nan 0.000 0.484 208 R N 1.793 122.314 120.500 0.035 0.000 2.316 208 R HA 0.141 4.503 4.340 0.037 0.000 0.201 208 R C 0.909 177.200 176.300 -0.014 0.000 0.888 208 R CA 0.441 56.543 56.100 0.005 0.000 1.041 208 R CB 0.845 31.153 30.300 0.014 0.000 1.115 208 R HN 0.766 nan 8.270 nan 0.000 0.559 209 T N -3.401 111.148 114.554 -0.009 0.000 2.912 209 T HA 0.569 4.942 4.350 0.037 0.000 0.288 209 T C 1.123 175.794 174.700 -0.049 0.000 1.030 209 T CA -0.384 61.703 62.100 -0.023 0.000 1.020 209 T CB 2.187 71.050 68.868 -0.007 0.000 1.056 209 T HN 0.004 nan 8.240 nan 0.000 0.480 210 A N 1.605 124.392 122.820 -0.054 0.000 1.917 210 A HA -0.093 4.250 4.320 0.037 0.000 0.219 210 A C 2.008 179.565 177.584 -0.045 0.000 1.182 210 A CA 2.054 54.052 52.037 -0.066 0.000 0.633 210 A CB -1.066 17.908 19.000 -0.044 0.000 0.819 210 A HN 0.928 nan 8.150 nan 0.000 0.448 211 E N -0.001 120.184 120.200 -0.026 0.000 2.106 211 E HA -0.114 4.258 4.350 0.037 0.000 0.192 211 E C 1.900 178.491 176.600 -0.014 0.000 0.984 211 E CA 1.273 57.662 56.400 -0.018 0.000 0.806 211 E CB -0.251 29.438 29.700 -0.018 0.000 0.750 211 E HN 0.764 nan 8.360 nan 0.000 0.458 212 E N 0.423 120.623 120.200 -0.000 0.000 2.085 212 E HA -0.213 4.160 4.350 0.037 0.000 0.194 212 E C 2.037 178.719 176.600 0.136 0.000 0.994 212 E CA 1.147 57.568 56.400 0.035 0.000 0.801 212 E CB -0.184 29.582 29.700 0.109 0.000 0.743 212 E HN 0.300 nan 8.360 nan 0.000 0.453 213 A N 1.060 123.931 122.820 0.084 0.000 1.930 213 A HA -0.242 4.101 4.320 0.037 0.000 0.217 213 A C 2.112 179.823 177.584 0.212 0.000 1.175 213 A CA 1.422 53.493 52.037 0.056 0.000 0.627 213 A CB -0.444 18.232 19.000 -0.540 0.000 0.815 213 A HN 0.224 nan 8.150 nan 0.000 0.443 214 Q N -0.116 119.730 119.800 0.077 0.000 2.061 214 Q HA -0.256 4.106 4.340 0.037 0.000 0.204 214 Q C 2.150 178.199 176.000 0.082 0.000 0.984 214 Q CA 2.148 57.992 55.803 0.068 0.000 0.846 214 Q CB -0.174 28.575 28.738 0.017 0.000 0.902 214 Q HN 0.683 nan 8.270 nan 0.000 0.421 215 K N -0.667 119.751 120.400 0.030 0.000 2.009 215 K HA -0.211 4.131 4.320 0.037 0.000 0.210 215 K C 1.983 178.602 176.600 0.030 0.000 1.049 215 K CA 1.778 58.041 56.287 -0.040 0.000 0.929 215 K CB -0.294 32.106 32.500 -0.166 0.000 0.714 215 K HN 0.220 nan 8.250 nan 0.000 0.440 216 Y N 1.134 121.572 120.300 0.229 0.000 2.114 216 Y HA -0.250 4.323 4.550 0.038 0.000 0.282 216 Y C 2.148 178.216 175.900 0.281 0.000 1.165 216 Y CA 1.437 59.735 58.100 0.330 0.000 1.148 216 Y CB -0.434 38.352 38.460 0.543 0.000 0.972 216 Y HN 0.067 nan 8.280 nan 0.000 0.504 217 L N -1.125 120.312 121.223 0.356 0.000 2.056 217 L HA -0.212 4.150 4.340 0.037 0.000 0.207 217 L C 2.645 179.562 176.870 0.079 0.000 1.078 217 L CA 1.000 55.881 54.840 0.069 0.000 0.749 217 L CB -0.788 41.306 42.059 0.059 0.000 0.901 217 L HN 0.243 nan 8.230 nan 0.000 0.433 218 A N 0.307 123.180 122.820 0.088 0.000 1.940 218 A HA -0.216 4.126 4.320 0.037 0.000 0.219 218 A C 2.155 179.764 177.584 0.043 0.000 1.176 218 A CA 1.616 53.682 52.037 0.048 0.000 0.631 218 A CB -0.685 18.329 19.000 0.023 0.000 0.814 218 A HN 0.396 nan 8.150 nan 0.000 0.446 219 I N -0.435 120.176 120.570 0.069 0.000 2.226 219 I HA -0.263 3.930 4.170 0.037 0.000 0.245 219 I C 2.920 179.062 176.117 0.042 0.000 1.100 219 I CA 1.101 62.423 61.300 0.036 0.000 1.374 219 I CB -0.285 37.746 38.000 0.051 0.000 1.057 219 I HN 0.347 nan 8.210 nan 0.000 0.413 220 A N 0.375 123.297 122.820 0.170 0.000 1.929 220 A HA -0.186 4.156 4.320 0.037 0.000 0.216 220 A C 1.937 179.653 177.584 0.221 0.000 1.176 220 A CA 1.720 53.941 52.037 0.308 0.000 0.628 220 A CB -0.491 18.849 19.000 0.566 0.000 0.816 220 A HN 0.320 nan 8.150 nan 0.000 0.444 221 D N -0.295 120.190 120.400 0.141 0.000 2.117 221 D HA -0.165 4.497 4.640 0.037 0.000 0.197 221 D C 1.842 178.155 176.300 0.021 0.000 0.987 221 D CA 1.369 55.429 54.000 0.100 0.000 0.829 221 D CB -0.423 40.417 40.800 0.066 0.000 0.961 221 D HN 0.656 nan 8.370 nan 0.000 0.460 222 E N 0.233 120.419 120.200 -0.025 0.000 2.070 222 E HA -0.163 4.209 4.350 0.037 0.000 0.197 222 E C 2.262 178.755 176.600 -0.179 0.000 1.004 222 E CA 0.747 57.096 56.400 -0.085 0.000 0.805 222 E CB -0.065 29.583 29.700 -0.088 0.000 0.744 222 E HN 0.245 nan 8.360 nan 0.000 0.451 223 L N -0.946 120.089 121.223 -0.313 0.000 2.179 223 L HA -0.069 4.293 4.340 0.037 0.000 0.208 223 L C 1.577 178.015 176.870 -0.720 0.000 1.096 223 L CA 0.678 55.135 54.840 -0.639 0.000 0.779 223 L CB 0.044 41.440 42.059 -1.106 0.000 0.922 223 L HN 0.140 nan 8.230 nan 0.000 0.443 224 F N -0.955 118.845 119.950 -0.250 0.000 2.784 224 F HA 0.443 4.993 4.527 0.037 0.000 0.323 224 F C 1.072 176.800 175.800 -0.122 0.000 1.085 224 F CA 0.108 57.905 58.000 -0.339 0.000 1.196 224 F CB 0.385 38.876 39.000 -0.848 0.000 1.053 224 F HN -0.020 nan 8.300 nan 0.000 0.578 225 G N 0.597 109.450 108.800 0.088 0.000 2.675 225 G HA2 0.146 4.128 3.960 0.037 0.000 0.686 225 G HA3 0.146 4.128 3.960 0.037 0.000 0.686 225 G C 0.584 175.581 174.900 0.163 0.000 1.215 225 G CA -0.580 44.583 45.100 0.105 0.000 0.777 225 G HN 0.440 nan 8.290 nan 0.000 0.638 226 A N -0.071 122.815 122.820 0.111 0.000 2.178 226 A HA 0.133 4.476 4.320 0.037 0.000 0.218 226 A C 1.793 179.448 177.584 0.119 0.000 1.157 226 A CA 2.321 54.421 52.037 0.105 0.000 0.689 226 A CB -0.144 18.894 19.000 0.062 0.000 0.787 226 A HN 0.653 nan 8.150 nan 0.000 0.465 227 D N -2.367 118.115 120.400 0.136 0.000 2.354 227 D HA -0.026 4.637 4.640 0.037 0.000 0.209 227 D C 1.306 177.688 176.300 0.137 0.000 1.015 227 D CA 0.150 54.216 54.000 0.111 0.000 0.867 227 D CB -0.248 40.603 40.800 0.084 0.000 0.933 227 D HN 0.761 nan 8.370 nan 0.000 0.520 228 W N 2.268 123.568 121.300 -0.000 0.000 2.381 228 W HA 0.047 4.729 4.660 0.037 0.000 0.301 228 W C 1.157 177.668 176.519 -0.014 0.000 1.205 228 W CA 1.141 58.448 57.345 -0.064 0.000 1.285 228 W CB 0.021 29.454 29.460 -0.044 0.000 1.133 228 W HN -0.129 nan 8.180 nan 0.000 0.521 229 A N 2.290 125.169 122.820 0.099 0.000 3.046 229 A HA 0.141 4.483 4.320 0.037 0.000 0.259 229 A C -0.400 177.132 177.584 -0.088 0.000 1.843 229 A CA 0.447 52.438 52.037 -0.077 0.000 1.451 229 A CB -1.892 17.072 19.000 -0.060 0.000 1.025 229 A HN 0.389 nan 8.150 nan 0.000 0.625 230 D N -0.321 120.002 120.400 -0.128 0.000 2.432 230 D HA 0.496 5.158 4.640 0.037 0.000 0.258 230 D C 1.210 177.496 176.300 -0.023 0.000 1.146 230 D CA -0.135 53.844 54.000 -0.035 0.000 1.015 230 D CB 0.624 41.422 40.800 -0.005 0.000 1.107 230 D HN 0.074 nan 8.370 nan 0.000 0.529 231 A N -0.094 122.730 122.820 0.006 0.000 1.986 231 A HA -0.268 4.074 4.320 0.037 0.000 0.220 231 A C 2.099 179.684 177.584 0.002 0.000 1.171 231 A CA 2.254 54.302 52.037 0.019 0.000 0.640 231 A CB -0.798 18.232 19.000 0.051 0.000 0.811 231 A HN 0.498 nan 8.150 nan 0.000 0.451 232 R N -0.492 119.973 120.500 -0.060 0.000 2.092 232 R HA -0.115 4.248 4.340 0.037 0.000 0.231 232 R C 1.185 177.209 176.300 -0.460 0.000 1.119 232 R CA 2.137 58.104 56.100 -0.223 0.000 0.970 232 R CB -0.663 29.417 30.300 -0.367 0.000 0.864 232 R HN 0.696 nan 8.270 nan 0.000 0.440 233 H N -3.179 115.711 119.070 -0.300 0.000 2.652 233 H HA 0.299 4.878 4.556 0.038 0.000 0.274 233 H C -0.985 174.079 175.328 -0.441 0.000 1.021 233 H CA 0.117 55.811 56.048 -0.590 0.000 1.187 233 H CB 0.498 29.412 29.762 -1.413 0.000 1.505 233 H HN 0.042 nan 8.280 nan 0.000 0.530 234 Y N 0.357 120.482 120.300 -0.292 0.000 2.482 234 Y HA 0.602 5.175 4.550 0.037 0.000 0.334 234 Y C -1.496 174.180 175.900 -0.373 0.000 1.091 234 Y CA -1.166 56.764 58.100 -0.282 0.000 1.027 234 Y CB 1.463 39.796 38.460 -0.211 0.000 1.306 234 Y HN 0.042 nan 8.280 nan 0.000 0.446 235 A N 3.728 126.192 122.820 -0.595 0.000 2.572 235 A HA 0.773 5.115 4.320 0.037 0.000 0.295 235 A C -2.315 174.764 177.584 -0.841 0.000 1.072 235 A CA -0.595 51.015 52.037 -0.712 0.000 0.691 235 A CB 0.942 19.074 19.000 -1.447 0.000 1.291 235 A HN 0.497 nan 8.150 nan 0.000 0.404 236 F N 1.177 120.894 119.950 -0.388 0.000 2.385 236 F HA 0.508 5.056 4.527 0.036 0.000 0.360 236 F C 1.182 176.740 175.800 -0.404 0.000 1.122 236 F CA -0.182 57.620 58.000 -0.329 0.000 1.090 236 F CB 1.991 40.910 39.000 -0.135 0.000 1.150 236 F HN 0.668 nan 8.300 nan 0.000 0.472 237 G N 2.831 111.436 108.800 -0.326 0.000 2.530 237 G HA2 0.578 4.560 3.960 0.037 0.000 0.313 237 G HA3 0.578 4.560 3.960 0.037 0.000 0.313 237 G C -0.562 174.241 174.900 -0.162 0.000 0.971 237 G CA 0.013 44.914 45.100 -0.331 0.000 1.237 237 G HN 0.893 nan 8.290 nan 0.000 0.446 238 A N 1.684 124.458 122.820 -0.078 0.000 2.581 238 A HA 0.859 5.201 4.320 0.037 0.000 0.290 238 A C 0.474 178.052 177.584 -0.010 0.000 1.119 238 A CA 0.283 52.302 52.037 -0.030 0.000 0.670 238 A CB 0.911 19.905 19.000 -0.010 0.000 1.280 238 A HN 1.327 nan 8.150 nan 0.000 0.425 239 S N -0.968 114.728 115.700 -0.006 0.000 3.829 239 S HA 0.082 4.575 4.470 0.037 0.000 0.201 239 S C 1.713 176.309 174.600 -0.007 0.000 1.005 239 S CA 1.145 59.344 58.200 -0.000 0.000 0.935 239 S CB -0.842 62.363 63.200 0.008 0.000 1.181 239 S HN 1.738 nan 8.310 nan 0.000 0.622 240 S N 2.725 118.422 115.700 -0.006 0.000 2.447 240 S HA 0.031 4.524 4.470 0.037 0.000 0.233 240 S C 1.792 176.380 174.600 -0.019 0.000 1.006 240 S CA 0.868 59.064 58.200 -0.008 0.000 0.957 240 S CB -0.892 62.308 63.200 -0.001 0.000 0.773 240 S HN 0.363 nan 8.310 nan 0.000 0.507 241 L N 1.472 122.676 121.223 -0.032 0.000 2.085 241 L HA -0.152 4.211 4.340 0.037 0.000 0.218 241 L C 2.200 179.032 176.870 -0.064 0.000 1.080 241 L CA 1.817 56.619 54.840 -0.064 0.000 0.776 241 L CB -1.068 40.927 42.059 -0.107 0.000 0.891 241 L HN 0.431 nan 8.230 nan 0.000 0.437 242 L N -0.278 120.917 121.223 -0.047 0.000 2.012 242 L HA -0.169 4.194 4.340 0.037 0.000 0.210 242 L C 2.521 179.376 176.870 -0.025 0.000 1.073 242 L CA 2.307 57.125 54.840 -0.037 0.000 0.748 242 L CB -1.199 40.847 42.059 -0.021 0.000 0.891 242 L HN 0.310 nan 8.230 nan 0.000 0.431 243 A N -1.612 121.198 122.820 -0.016 0.000 1.908 243 A HA -0.250 4.092 4.320 0.037 0.000 0.218 243 A C 2.533 180.113 177.584 -0.006 0.000 1.181 243 A CA 2.074 54.108 52.037 -0.005 0.000 0.627 243 A CB -1.201 17.799 19.000 -0.001 0.000 0.818 243 A HN 0.567 nan 8.150 nan 0.000 0.445 244 S N -0.503 115.186 115.700 -0.018 0.000 2.356 244 S HA -0.105 4.388 4.470 0.037 0.000 0.223 244 S C 1.945 176.530 174.600 -0.025 0.000 1.032 244 S CA 1.430 59.618 58.200 -0.021 0.000 1.005 244 S CB -0.514 62.666 63.200 -0.032 0.000 0.867 244 S HN 0.496 nan 8.310 nan 0.000 0.449 245 L N 0.876 122.075 121.223 -0.041 0.000 2.042 245 L HA -0.140 4.223 4.340 0.037 0.000 0.210 245 L C 2.485 179.351 176.870 -0.006 0.000 1.076 245 L CA 1.281 56.096 54.840 -0.042 0.000 0.749 245 L CB -0.591 41.427 42.059 -0.069 0.000 0.893 245 L HN 0.348 nan 8.230 nan 0.000 0.432 246 L N -0.516 120.711 121.223 0.006 0.000 2.027 246 L HA -0.208 4.154 4.340 0.037 0.000 0.206 246 L C 2.789 179.705 176.870 0.077 0.000 1.074 246 L CA 1.155 56.023 54.840 0.046 0.000 0.745 246 L CB -0.507 41.574 42.059 0.036 0.000 0.898 246 L HN 0.239 nan 8.230 nan 0.000 0.433 247 K N 0.484 120.908 120.400 0.041 0.000 2.044 247 K HA -0.255 4.088 4.320 0.037 0.000 0.210 247 K C 2.011 178.622 176.600 0.019 0.000 1.049 247 K CA 1.792 58.095 56.287 0.027 0.000 0.927 247 K CB -0.162 32.345 32.500 0.010 0.000 0.713 247 K HN 0.310 nan 8.250 nan 0.000 0.443 248 A N 0.766 123.594 122.820 0.013 0.000 2.070 248 A HA -0.094 4.249 4.320 0.037 0.000 0.220 248 A C 1.884 179.480 177.584 0.021 0.000 1.159 248 A CA 1.088 53.129 52.037 0.008 0.000 0.656 248 A CB -0.252 18.746 19.000 -0.003 0.000 0.800 248 A HN 0.333 nan 8.150 nan 0.000 0.453 249 L N -1.611 119.643 121.223 0.052 0.000 2.607 249 L HA 0.249 4.611 4.340 0.037 0.000 0.228 249 L C 1.467 178.384 176.870 0.078 0.000 1.123 249 L CA 0.484 55.379 54.840 0.091 0.000 0.890 249 L CB 0.094 42.239 42.059 0.142 0.000 1.103 249 L HN 0.544 nan 8.230 nan 0.000 0.468 250 G N -0.025 108.781 108.800 0.010 0.000 2.132 250 G HA2 -0.271 3.712 3.960 0.037 0.000 0.228 250 G HA3 -0.271 3.712 3.960 0.037 0.000 0.228 250 G C -0.208 174.541 174.900 -0.251 0.000 1.000 250 G CA -0.273 44.764 45.100 -0.105 0.000 0.693 250 G HN 0.509 nan 8.290 nan 0.000 0.515 251 H N -0.403 118.663 119.070 -0.007 0.000 2.646 251 H HA 0.564 5.143 4.556 0.037 0.000 0.328 251 H C 0.786 176.110 175.328 -0.007 0.000 0.998 251 H CA 0.702 56.747 56.048 -0.006 0.000 1.225 251 H CB 1.384 31.142 29.762 -0.005 0.000 1.457 251 H HN 1.338 nan 8.280 nan 0.000 0.505 252 G N 0.000 108.843 108.800 0.072 0.000 5.446 252 G HA2 0.000 3.982 3.960 0.037 0.000 0.244 252 G HA3 0.000 3.982 3.960 0.037 0.000 0.244 252 G CA 0.000 45.127 45.100 0.046 0.000 0.502 252 G HN 0.000 nan 8.290 nan 0.000 0.925