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 1yf5_1_L DATA FIRST_RESID 2 DATA SEQUENCE SEFLTVRLSS QKEADIPWLV WSAEQQEVIA SGQVAGWEAL HEIESYADQR DATA SEQUENCE SVVVLLAASD LILTSVEIPP GASRQLENXL PYLLEDEIAQ DVEDVHFCVL DATA SEQUENCE SKGRETADVV GVDRLWLRAC LDHLKACGFD VKRVLPDVLA IPRPEHGLAA DATA SEQUENCE LQLGDEWLVR KSTTQGXAVD AQWLSLLAAS DWVQNEGEYL PLQALTPLPE DATA SEQUENCE LSLAETQEWR YEPSGLVXQL LTQEALTSKF NLLTGSFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.442 174.600 -0.263 0.000 1.055 2 S CA 0.000 58.083 58.200 -0.196 0.000 1.107 2 S CB 0.000 63.006 63.200 -0.323 0.000 0.593 3 E N -0.314 119.667 120.200 -0.365 0.000 2.244 3 E HA 0.728 5.079 4.350 0.003 0.000 0.266 3 E C -1.634 174.717 176.600 -0.415 0.000 0.914 3 E CA -0.638 55.627 56.400 -0.225 0.000 0.794 3 E CB 1.501 31.149 29.700 -0.086 0.000 1.210 3 E HN 0.446 nan 8.360 nan 0.000 0.414 4 F N 1.209 121.238 119.950 0.131 0.000 2.540 4 F HA 0.365 4.893 4.527 0.002 0.000 0.317 4 F C -0.733 175.163 175.800 0.160 0.000 1.104 4 F CA -1.057 57.033 58.000 0.151 0.000 0.913 4 F CB 1.291 40.418 39.000 0.211 0.000 1.170 4 F HN 0.217 nan 8.300 nan 0.000 0.450 5 L N 2.913 124.303 121.223 0.278 0.000 2.280 5 L HA 0.623 4.965 4.340 0.003 0.000 0.287 5 L C -0.364 176.655 176.870 0.248 0.000 1.023 5 L CA 0.137 55.120 54.840 0.238 0.000 0.819 5 L CB 1.060 43.188 42.059 0.115 0.000 1.212 5 L HN 0.583 nan 8.230 nan 0.000 0.420 6 T N 4.223 118.919 114.554 0.237 0.000 2.875 6 T HA 0.674 5.025 4.350 0.003 0.000 0.284 6 T C -0.750 174.063 174.700 0.189 0.000 0.995 6 T CA -0.356 61.847 62.100 0.172 0.000 1.060 6 T CB 1.571 70.496 68.868 0.095 0.000 0.967 6 T HN 0.418 nan 8.240 nan 0.000 0.476 7 V N 3.006 123.011 119.914 0.152 0.000 2.760 7 V HA 0.638 4.759 4.120 0.003 0.000 0.309 7 V C -0.801 175.344 176.094 0.084 0.000 1.077 7 V CA -1.025 61.364 62.300 0.148 0.000 0.910 7 V CB 2.291 34.208 31.823 0.157 0.000 1.008 7 V HN 0.768 nan 8.190 nan 0.000 0.424 8 R N 4.695 125.245 120.500 0.083 0.000 2.288 8 R HA 0.681 5.022 4.340 0.003 0.000 0.326 8 R C -1.882 174.474 176.300 0.093 0.000 0.959 8 R CA -0.209 55.934 56.100 0.071 0.000 0.834 8 R CB 0.965 31.296 30.300 0.052 0.000 1.157 8 R HN 0.532 nan 8.270 nan 0.000 0.470 9 L N 3.495 124.784 121.223 0.110 0.000 2.322 9 L HA 0.648 4.989 4.340 0.003 0.000 0.281 9 L C -0.658 176.418 176.870 0.343 0.000 1.014 9 L CA 0.230 55.177 54.840 0.179 0.000 0.815 9 L CB 1.989 44.073 42.059 0.042 0.000 1.247 9 L HN 0.988 nan 8.230 nan 0.000 0.421 10 S N 0.354 116.314 115.700 0.433 0.000 2.634 10 S HA 0.436 4.908 4.470 0.003 0.000 0.296 10 S C 0.796 175.720 174.600 0.540 0.000 1.104 10 S CA 0.035 58.479 58.200 0.407 0.000 0.920 10 S CB 1.465 64.769 63.200 0.173 0.000 1.111 10 S HN 0.627 nan 8.310 nan 0.000 0.493 11 S N -0.033 115.804 115.700 0.229 0.000 2.474 11 S HA -0.052 4.419 4.470 0.003 0.000 0.235 11 S C 0.522 175.081 174.600 -0.068 0.000 0.997 11 S CA 0.338 58.584 58.200 0.076 0.000 0.949 11 S CB -0.717 62.166 63.200 -0.527 0.000 0.766 11 S HN 0.758 nan 8.310 nan 0.000 0.517 12 Q N 1.559 121.334 119.800 -0.041 0.000 2.381 12 Q HA 0.203 4.545 4.340 0.003 0.000 0.243 12 Q C 0.555 176.508 176.000 -0.079 0.000 1.154 12 Q CA -0.159 55.600 55.803 -0.073 0.000 0.899 12 Q CB 0.542 29.260 28.738 -0.035 0.000 1.396 12 Q HN 0.525 nan 8.270 nan 0.000 0.485 13 K N 1.549 121.813 120.400 -0.227 0.000 2.360 13 K HA -0.185 4.137 4.320 0.003 0.000 0.201 13 K C 0.947 177.534 176.600 -0.022 0.000 1.046 13 K CA 1.225 57.315 56.287 -0.328 0.000 0.945 13 K CB 0.294 32.522 32.500 -0.453 0.000 0.750 13 K HN 0.474 nan 8.250 nan 0.000 0.464 14 E N 0.817 121.018 120.200 0.003 0.000 2.364 14 E HA 0.120 4.472 4.350 0.003 0.000 0.196 14 E C 0.465 177.113 176.600 0.080 0.000 0.990 14 E CA 0.061 56.492 56.400 0.051 0.000 0.886 14 E CB -0.231 29.483 29.700 0.024 0.000 0.866 14 E HN 0.174 nan 8.360 nan 0.000 0.493 15 A N 1.876 124.742 122.820 0.077 0.000 2.561 15 A HA 0.020 4.341 4.320 0.003 0.000 0.234 15 A C -0.139 177.514 177.584 0.115 0.000 1.055 15 A CA -0.081 52.006 52.037 0.083 0.000 0.756 15 A CB -0.046 18.999 19.000 0.076 0.000 0.986 15 A HN 0.088 nan 8.150 nan 0.000 0.505 16 D N 0.809 121.264 120.400 0.093 0.000 2.493 16 D HA 0.153 4.795 4.640 0.003 0.000 0.240 16 D C -0.183 176.186 176.300 0.116 0.000 1.142 16 D CA 1.091 55.152 54.000 0.102 0.000 0.872 16 D CB 0.416 41.260 40.800 0.073 0.000 1.173 16 D HN 0.377 nan 8.370 nan 0.000 0.467 17 I N 5.014 125.673 120.570 0.147 0.000 2.371 17 I HA 0.157 4.329 4.170 0.003 0.000 0.282 17 I C -2.102 174.125 176.117 0.183 0.000 1.031 17 I CA -2.000 59.392 61.300 0.154 0.000 1.180 17 I CB 1.554 39.643 38.000 0.149 0.000 1.336 17 I HN -0.006 nan 8.210 nan 0.000 0.467 18 P HA 0.019 nan 4.420 nan 0.000 0.268 18 P C -1.194 176.187 177.300 0.134 0.000 1.204 18 P CA 0.081 63.208 63.100 0.046 0.000 0.768 18 P CB 0.452 32.136 31.700 -0.027 0.000 0.842 19 W N 3.871 125.168 121.300 -0.005 0.000 2.936 19 W HA 0.751 5.413 4.660 0.002 0.000 0.338 19 W C -2.510 173.987 176.519 -0.037 0.000 1.121 19 W CA -1.347 55.994 57.345 -0.007 0.000 1.209 19 W CB 1.139 30.596 29.460 -0.005 0.000 1.420 19 W HN 0.282 nan 8.180 nan 0.000 0.516 20 L N 2.918 124.228 121.223 0.146 0.000 2.482 20 L HA 0.587 4.929 4.340 0.003 0.000 0.263 20 L C -1.635 175.368 176.870 0.221 0.000 0.957 20 L CA -0.652 54.186 54.840 -0.003 0.000 0.836 20 L CB 2.244 44.263 42.059 -0.067 0.000 1.324 20 L HN 0.288 nan 8.230 nan 0.000 0.406 21 V N 4.306 124.356 119.914 0.225 0.000 2.370 21 V HA 0.344 4.465 4.120 0.003 0.000 0.279 21 V C -0.784 175.499 176.094 0.315 0.000 1.029 21 V CA -0.218 62.251 62.300 0.281 0.000 0.870 21 V CB 1.404 33.391 31.823 0.275 0.000 0.984 21 V HN 0.726 nan 8.190 nan 0.000 0.451 22 W N 4.612 126.004 121.300 0.154 0.000 2.587 22 W HA 0.514 5.176 4.660 0.002 0.000 0.324 22 W C -0.389 176.247 176.519 0.195 0.000 1.040 22 W CA -0.677 56.754 57.345 0.143 0.000 1.222 22 W CB 2.120 31.652 29.460 0.121 0.000 1.381 22 W HN 0.512 nan 8.180 nan 0.000 0.483 23 S N 4.166 119.498 115.700 -0.614 0.000 2.410 23 S HA 0.444 4.916 4.470 0.003 0.000 0.304 23 S C 0.831 174.904 174.600 -0.878 0.000 1.095 23 S CA 0.291 58.177 58.200 -0.524 0.000 1.089 23 S CB 1.176 64.153 63.200 -0.371 0.000 0.968 23 S HN 0.589 nan 8.310 nan 0.000 0.480 24 A N 4.167 126.841 122.820 -0.243 0.000 1.929 24 A HA 0.015 4.336 4.320 0.003 0.000 0.216 24 A C 1.933 179.520 177.584 0.006 0.000 1.176 24 A CA 1.230 53.317 52.037 0.084 0.000 0.628 24 A CB -0.528 18.766 19.000 0.489 0.000 0.816 24 A HN 0.864 nan 8.150 nan 0.000 0.444 25 E N -0.687 119.498 120.200 -0.024 0.000 2.072 25 E HA -0.186 4.166 4.350 0.003 0.000 0.191 25 E C 1.830 178.386 176.600 -0.074 0.000 0.985 25 E CA 1.103 57.487 56.400 -0.026 0.000 0.801 25 E CB -0.005 29.679 29.700 -0.027 0.000 0.750 25 E HN 0.517 nan 8.360 nan 0.000 0.452 26 Q N -0.193 119.517 119.800 -0.151 0.000 2.398 26 Q HA -0.043 4.298 4.340 0.003 0.000 0.204 26 Q C 0.209 176.087 176.000 -0.204 0.000 0.932 26 Q CA 0.363 56.070 55.803 -0.159 0.000 0.916 26 Q CB 0.469 29.104 28.738 -0.171 0.000 1.024 26 Q HN 0.238 nan 8.270 nan 0.000 0.504 27 Q N 1.161 120.772 119.800 -0.314 0.000 2.460 27 Q HA -0.211 4.130 4.340 0.003 0.000 0.311 27 Q C -1.052 174.679 176.000 -0.448 0.000 1.396 27 Q CA 1.202 56.824 55.803 -0.300 0.000 0.838 27 Q CB -1.352 27.390 28.738 0.007 0.000 1.140 27 Q HN 0.595 nan 8.270 nan 0.000 0.415 28 E N -2.727 116.900 120.200 -0.954 0.000 2.416 28 E HA 0.589 4.941 4.350 0.003 0.000 0.280 28 E C -1.159 175.125 176.600 -0.527 0.000 1.055 28 E CA -0.966 55.110 56.400 -0.540 0.000 0.825 28 E CB 0.954 30.531 29.700 -0.206 0.000 1.312 28 E HN -0.006 nan 8.360 nan 0.000 0.452 29 V N 2.772 122.679 119.914 -0.011 0.000 2.555 29 V HA 0.100 4.222 4.120 0.003 0.000 0.286 29 V C 1.027 177.138 176.094 0.028 0.000 1.044 29 V CA 0.116 62.496 62.300 0.135 0.000 1.026 29 V CB 0.590 32.523 31.823 0.183 0.000 0.981 29 V HN 0.679 nan 8.190 nan 0.000 0.480 30 I N 3.263 123.863 120.570 0.049 0.000 2.556 30 I HA 0.339 4.511 4.170 0.003 0.000 0.251 30 I C 0.988 177.162 176.117 0.096 0.000 1.105 30 I CA 1.061 62.399 61.300 0.062 0.000 1.436 30 I CB 0.189 38.240 38.000 0.084 0.000 1.139 30 I HN 0.711 nan 8.210 nan 0.000 0.438 31 A N -0.236 122.635 122.820 0.085 0.000 2.612 31 A HA 0.743 5.064 4.320 0.003 0.000 0.293 31 A C -0.813 176.592 177.584 -0.298 0.000 1.075 31 A CA -0.131 51.908 52.037 0.004 0.000 0.680 31 A CB 1.408 20.519 19.000 0.186 0.000 1.279 31 A HN 0.161 nan 8.150 nan 0.000 0.411 32 S N -0.632 114.642 115.700 -0.710 0.000 2.611 32 S HA 0.977 5.448 4.470 0.003 0.000 0.268 32 S C -0.141 173.590 174.600 -1.450 0.000 1.156 32 S CA 0.227 57.634 58.200 -1.321 0.000 0.817 32 S CB 1.003 63.833 63.200 -0.616 0.000 1.122 32 S HN 2.793 nan 8.310 nan 0.000 0.466 33 G N 0.195 108.032 108.800 -1.604 0.000 2.367 33 G HA2 0.475 4.436 3.960 0.003 0.000 0.272 33 G HA3 0.475 4.436 3.960 0.003 0.000 0.272 33 G C -2.503 172.064 174.900 -0.556 0.000 1.271 33 G CA -0.749 43.880 45.100 -0.785 0.000 0.893 33 G HN 0.888 nan 8.290 nan 0.000 0.485 34 Q N -0.416 119.388 119.800 0.006 0.000 2.356 34 Q HA 0.620 4.961 4.340 0.003 0.000 0.270 34 Q C -0.206 176.011 176.000 0.360 0.000 1.058 34 Q CA -1.069 54.849 55.803 0.193 0.000 0.802 34 Q CB 3.046 31.838 28.738 0.089 0.000 1.303 34 Q HN 1.056 nan 8.270 nan 0.000 0.444 35 V N -1.259 118.879 119.914 0.372 0.000 2.716 35 V HA 0.877 4.999 4.120 0.003 0.000 0.304 35 V C -0.023 176.176 176.094 0.175 0.000 1.053 35 V CA -0.887 61.553 62.300 0.234 0.000 0.984 35 V CB 1.387 33.307 31.823 0.161 0.000 1.021 35 V HN 0.855 nan 8.190 nan 0.000 0.467 36 A N 3.224 126.131 122.820 0.145 0.000 2.923 36 A HA 0.784 5.105 4.320 0.003 0.000 0.306 36 A C 0.949 178.614 177.584 0.136 0.000 1.542 36 A CA 0.373 52.485 52.037 0.125 0.000 1.225 36 A CB -1.170 17.890 19.000 0.101 0.000 1.147 36 A HN 2.730 nan 8.150 nan 0.000 0.542 37 G N 0.179 109.076 108.800 0.162 0.000 2.712 37 G HA2 -0.189 3.773 3.960 0.003 0.000 0.683 37 G HA3 -0.189 3.773 3.960 0.003 0.000 0.683 37 G C 0.221 175.288 174.900 0.278 0.000 1.320 37 G CA -0.131 45.095 45.100 0.209 0.000 0.847 37 G HN 0.578 nan 8.290 nan 0.000 0.553 38 W N 0.237 121.551 121.300 0.024 0.000 2.338 38 W HA 0.011 4.672 4.660 0.002 0.000 0.304 38 W C 2.610 179.230 176.519 0.169 0.000 1.212 38 W CA 1.963 59.309 57.345 0.000 0.000 1.264 38 W CB -0.048 29.298 29.460 -0.190 0.000 1.142 38 W HN 0.651 nan 8.180 nan 0.000 0.512 39 E N -0.733 119.698 120.200 0.385 0.000 2.208 39 E HA -0.045 4.306 4.350 0.003 0.000 0.193 39 E C 2.095 178.898 176.600 0.338 0.000 0.988 39 E CA 1.162 57.793 56.400 0.384 0.000 0.828 39 E CB -0.854 28.999 29.700 0.254 0.000 0.763 39 E HN 0.214 nan 8.360 nan 0.000 0.478 40 A N 0.813 123.769 122.820 0.227 0.000 2.239 40 A HA -0.009 4.312 4.320 0.003 0.000 0.209 40 A C 2.105 179.768 177.584 0.132 0.000 1.171 40 A CA 0.254 52.393 52.037 0.170 0.000 0.768 40 A CB -0.592 18.491 19.000 0.139 0.000 0.790 40 A HN 0.157 nan 8.150 nan 0.000 0.478 41 L N -1.399 119.879 121.223 0.092 0.000 2.275 41 L HA -0.174 4.168 4.340 0.003 0.000 0.215 41 L C 2.129 178.977 176.870 -0.037 0.000 1.119 41 L CA 0.964 55.772 54.840 -0.052 0.000 0.790 41 L CB -0.497 41.389 42.059 -0.290 0.000 0.919 41 L HN 0.502 nan 8.230 nan 0.000 0.443 42 H N -0.386 118.693 119.070 0.014 0.000 2.457 42 H HA -0.162 4.396 4.556 0.003 0.000 0.294 42 H C 2.006 177.340 175.328 0.010 0.000 1.064 42 H CA 1.347 57.409 56.048 0.023 0.000 1.330 42 H CB 0.031 29.793 29.762 0.001 0.000 1.395 42 H HN 0.477 nan 8.280 nan 0.000 0.541 43 E N 1.412 121.678 120.200 0.109 0.000 2.511 43 E HA -0.059 4.292 4.350 0.003 0.000 0.196 43 E C 0.989 177.567 176.600 -0.037 0.000 1.066 43 E CA 0.787 57.210 56.400 0.039 0.000 0.871 43 E CB -0.167 29.564 29.700 0.052 0.000 0.863 43 E HN 0.745 nan 8.360 nan 0.000 0.520 44 I N -2.774 117.747 120.570 -0.082 0.000 4.009 44 I HA 0.254 4.426 4.170 0.003 0.000 0.331 44 I C 1.775 177.829 176.117 -0.105 0.000 1.462 44 I CA -0.481 60.731 61.300 -0.147 0.000 1.117 44 I CB 0.503 38.128 38.000 -0.625 0.000 1.091 44 I HN -0.165 nan 8.210 nan 0.000 0.410 45 E N 2.641 122.799 120.200 -0.070 0.000 2.160 45 E HA -0.237 4.114 4.350 0.003 0.000 0.195 45 E C 2.077 178.537 176.600 -0.233 0.000 0.991 45 E CA 2.019 58.335 56.400 -0.141 0.000 0.810 45 E CB 0.112 29.801 29.700 -0.018 0.000 0.742 45 E HN 0.733 nan 8.360 nan 0.000 0.466 46 S N -0.313 115.244 115.700 -0.240 0.000 2.380 46 S HA -0.224 4.247 4.470 0.003 0.000 0.229 46 S C 2.023 176.385 174.600 -0.395 0.000 1.043 46 S CA 1.563 59.556 58.200 -0.345 0.000 1.038 46 S CB -1.050 61.868 63.200 -0.471 0.000 0.872 46 S HN 0.391 nan 8.310 nan 0.000 0.456 47 Y N 1.866 122.009 120.300 -0.262 0.000 2.509 47 Y HA 0.338 4.889 4.550 0.002 0.000 0.293 47 Y C 2.760 178.489 175.900 -0.285 0.000 1.133 47 Y CA 0.303 58.264 58.100 -0.232 0.000 1.283 47 Y CB -0.479 37.831 38.460 -0.251 0.000 1.001 47 Y HN 0.428 nan 8.280 nan 0.000 0.555 48 A N -0.684 121.937 122.820 -0.332 0.000 2.067 48 A HA -0.051 4.271 4.320 0.003 0.000 0.217 48 A C 0.566 177.968 177.584 -0.302 0.000 1.156 48 A CA 0.342 52.073 52.037 -0.510 0.000 0.683 48 A CB -0.316 18.003 19.000 -1.134 0.000 0.808 48 A HN 0.096 nan 8.150 nan 0.000 0.455 49 D N 0.100 120.359 120.400 -0.234 0.000 2.458 49 D HA 0.270 4.911 4.640 0.003 0.000 0.243 49 D C 0.400 176.621 176.300 -0.132 0.000 1.146 49 D CA 0.708 54.609 54.000 -0.165 0.000 0.877 49 D CB 0.719 41.430 40.800 -0.149 0.000 1.176 49 D HN 0.244 nan 8.370 nan 0.000 0.461 50 Q N 0.130 119.862 119.800 -0.114 0.000 2.461 50 Q HA -0.260 4.082 4.340 0.003 0.000 0.264 50 Q C -0.661 175.266 176.000 -0.122 0.000 1.085 50 Q CA 1.171 56.912 55.803 -0.104 0.000 1.006 50 Q CB -0.541 28.142 28.738 -0.091 0.000 1.437 50 Q HN 0.419 nan 8.270 nan 0.000 0.514 51 R N -1.078 119.342 120.500 -0.133 0.000 2.771 51 R HA 0.618 4.959 4.340 0.003 0.000 0.274 51 R C -0.867 175.350 176.300 -0.139 0.000 0.987 51 R CA -0.769 55.239 56.100 -0.153 0.000 0.908 51 R CB 1.967 32.205 30.300 -0.103 0.000 1.213 51 R HN -0.044 nan 8.270 nan 0.000 0.468 52 S N 1.363 116.951 115.700 -0.188 0.000 2.439 52 S HA 0.207 4.678 4.470 0.003 0.000 0.282 52 S C -0.001 174.665 174.600 0.110 0.000 1.170 52 S CA -0.679 57.482 58.200 -0.064 0.000 1.054 52 S CB 1.073 64.194 63.200 -0.132 0.000 0.956 52 S HN 0.222 nan 8.310 nan 0.000 0.490 53 V N 4.521 124.500 119.914 0.109 0.000 2.498 53 V HA 0.281 4.403 4.120 0.003 0.000 0.279 53 V C 0.051 176.254 176.094 0.181 0.000 1.048 53 V CA -0.454 61.943 62.300 0.160 0.000 0.967 53 V CB 1.251 33.187 31.823 0.188 0.000 0.988 53 V HN 0.631 nan 8.190 nan 0.000 0.473 54 V N 5.989 126.016 119.914 0.188 0.000 2.378 54 V HA 0.355 4.477 4.120 0.003 0.000 0.288 54 V C -0.187 175.967 176.094 0.100 0.000 1.016 54 V CA -0.500 61.883 62.300 0.138 0.000 0.840 54 V CB 1.909 33.805 31.823 0.122 0.000 0.994 54 V HN 0.628 nan 8.190 nan 0.000 0.431 55 V N 6.989 126.941 119.914 0.064 0.000 2.350 55 V HA 0.426 4.548 4.120 0.003 0.000 0.276 55 V C -0.041 176.071 176.094 0.031 0.000 1.028 55 V CA -0.444 61.875 62.300 0.031 0.000 0.860 55 V CB 1.413 33.221 31.823 -0.026 0.000 0.990 55 V HN 0.618 nan 8.190 nan 0.000 0.453 56 L N 6.498 127.745 121.223 0.039 0.000 2.257 56 L HA 0.518 4.860 4.340 0.003 0.000 0.290 56 L C -0.362 176.547 176.870 0.064 0.000 1.044 56 L CA -0.256 54.609 54.840 0.042 0.000 0.810 56 L CB 0.995 43.073 42.059 0.031 0.000 1.193 56 L HN 0.427 nan 8.230 nan 0.000 0.425 57 L N 3.151 124.423 121.223 0.083 0.000 2.334 57 L HA 0.528 4.870 4.340 0.003 0.000 0.277 57 L C 0.761 177.706 176.870 0.125 0.000 1.075 57 L CA -0.572 54.366 54.840 0.164 0.000 0.804 57 L CB 1.470 43.670 42.059 0.235 0.000 1.174 57 L HN 0.668 nan 8.230 nan 0.000 0.438 58 A N 2.276 125.183 122.820 0.144 0.000 2.548 58 A HA 0.326 4.647 4.320 0.003 0.000 0.247 58 A C 1.301 178.887 177.584 0.004 0.000 1.067 58 A CA 0.427 52.499 52.037 0.058 0.000 0.757 58 A CB 0.404 19.432 19.000 0.047 0.000 0.996 58 A HN 0.996 nan 8.150 nan 0.000 0.504 59 A N 2.916 125.726 122.820 -0.016 0.000 1.917 59 A HA -0.166 4.155 4.320 0.003 0.000 0.219 59 A C 2.411 179.945 177.584 -0.083 0.000 1.182 59 A CA 2.479 54.489 52.037 -0.045 0.000 0.633 59 A CB -1.124 17.850 19.000 -0.045 0.000 0.819 59 A HN 1.768 nan 8.150 nan 0.000 0.448 60 S N -0.301 115.344 115.700 -0.091 0.000 2.465 60 S HA -0.133 4.339 4.470 0.003 0.000 0.241 60 S C 0.779 175.269 174.600 -0.182 0.000 1.000 60 S CA 1.306 59.429 58.200 -0.129 0.000 0.964 60 S CB -0.348 62.782 63.200 -0.117 0.000 0.763 60 S HN 0.565 nan 8.310 nan 0.000 0.512 61 D N 1.075 121.348 120.400 -0.212 0.000 2.328 61 D HA 0.351 4.993 4.640 0.003 0.000 0.221 61 D C 0.118 176.244 176.300 -0.290 0.000 1.072 61 D CA 0.200 53.976 54.000 -0.372 0.000 0.850 61 D CB 0.261 40.683 40.800 -0.629 0.000 0.922 61 D HN 0.447 nan 8.370 nan 0.000 0.516 62 L N 0.013 121.133 121.223 -0.171 0.000 2.350 62 L HA 0.494 4.836 4.340 0.003 0.000 0.260 62 L C -0.482 176.326 176.870 -0.104 0.000 1.015 62 L CA -1.238 53.532 54.840 -0.117 0.000 0.821 62 L CB 2.064 44.084 42.059 -0.064 0.000 1.370 62 L HN -0.336 nan 8.230 nan 0.000 0.416 63 I N 2.095 122.614 120.570 -0.084 0.000 2.342 63 I HA 0.353 4.524 4.170 0.003 0.000 0.291 63 I C -0.569 175.536 176.117 -0.020 0.000 1.010 63 I CA 0.124 61.398 61.300 -0.044 0.000 1.308 63 I CB 1.163 39.164 38.000 0.002 0.000 1.400 63 I HN 0.284 nan 8.210 nan 0.000 0.488 64 L N 6.228 127.437 121.223 -0.023 0.000 2.415 64 L HA 0.610 4.951 4.340 0.003 0.000 0.268 64 L C -0.185 176.690 176.870 0.009 0.000 0.984 64 L CA 0.108 54.942 54.840 -0.010 0.000 0.853 64 L CB 1.729 43.767 42.059 -0.035 0.000 1.215 64 L HN 0.714 nan 8.230 nan 0.000 0.419 65 T N 0.715 115.291 114.554 0.038 0.000 2.671 65 T HA 0.674 5.026 4.350 0.003 0.000 0.300 65 T C -1.333 173.397 174.700 0.049 0.000 1.238 65 T CA -0.385 61.741 62.100 0.044 0.000 1.020 65 T CB 1.756 70.649 68.868 0.041 0.000 1.503 65 T HN 0.359 nan 8.240 nan 0.000 0.497 66 S N 0.565 116.291 115.700 0.044 0.000 2.542 66 S HA 0.790 5.262 4.470 0.003 0.000 0.293 66 S C -0.728 173.885 174.600 0.020 0.000 1.089 66 S CA -0.715 57.507 58.200 0.037 0.000 0.961 66 S CB 1.561 64.789 63.200 0.046 0.000 1.062 66 S HN 0.999 nan 8.310 nan 0.000 0.483 67 V N -0.442 119.479 119.914 0.010 0.000 2.914 67 V HA 0.674 4.796 4.120 0.003 0.000 0.314 67 V C -0.915 175.180 176.094 0.003 0.000 1.084 67 V CA -1.160 61.139 62.300 -0.002 0.000 0.963 67 V CB 1.610 33.418 31.823 -0.025 0.000 1.025 67 V HN 0.844 nan 8.190 nan 0.000 0.432 68 E N 3.098 123.299 120.200 0.001 0.000 2.229 68 E HA 0.528 4.879 4.350 0.003 0.000 0.283 68 E C -0.783 175.816 176.600 -0.001 0.000 1.030 68 E CA -0.343 56.059 56.400 0.003 0.000 0.836 68 E CB 1.718 31.420 29.700 0.003 0.000 1.068 68 E HN 0.657 nan 8.360 nan 0.000 0.401 69 I N 5.134 125.705 120.570 0.001 0.000 2.396 69 I HA 0.154 4.325 4.170 0.003 0.000 0.289 69 I C -1.975 174.141 176.117 -0.001 0.000 1.056 69 I CA -2.107 59.193 61.300 0.000 0.000 1.365 69 I CB 0.248 38.250 38.000 0.003 0.000 1.407 69 I HN 0.249 nan 8.210 nan 0.000 0.509 70 P HA 0.026 nan 4.420 nan 0.000 0.262 70 P C -2.315 174.983 177.300 -0.004 0.000 1.182 70 P CA -0.698 62.399 63.100 -0.005 0.000 0.761 70 P CB -0.400 31.294 31.700 -0.009 0.000 0.795 71 P HA -0.088 nan 4.420 nan 0.000 0.253 71 P C 0.884 178.183 177.300 -0.002 0.000 1.159 71 P CA 1.251 64.350 63.100 -0.002 0.000 0.779 71 P CB -0.253 31.446 31.700 -0.003 0.000 0.745 72 G N 2.963 111.763 108.800 0.000 0.000 2.305 72 G HA2 -0.093 3.868 3.960 0.003 0.000 0.287 72 G HA3 -0.093 3.868 3.960 0.003 0.000 0.287 72 G C 0.420 175.320 174.900 0.001 0.000 1.036 72 G CA 0.080 45.180 45.100 0.001 0.000 0.887 72 G HN 0.896 nan 8.290 nan 0.000 0.505 73 A N -0.477 122.344 122.820 0.001 0.000 3.253 73 A HA 0.768 5.090 4.320 0.003 0.000 0.290 73 A C 1.285 178.871 177.584 0.004 0.000 0.950 73 A CA 1.040 53.077 52.037 0.000 0.000 0.986 73 A CB 0.303 19.301 19.000 -0.004 0.000 1.104 73 A HN 0.615 nan 8.150 nan 0.000 0.481 74 S N -0.035 115.669 115.700 0.006 0.000 2.436 74 S HA -0.073 4.398 4.470 0.003 0.000 0.228 74 S C 1.946 176.553 174.600 0.012 0.000 1.014 74 S CA 0.893 59.099 58.200 0.009 0.000 0.950 74 S CB -0.138 63.069 63.200 0.011 0.000 0.784 74 S HN 0.735 nan 8.310 nan 0.000 0.504 75 R N 1.104 121.612 120.500 0.012 0.000 2.189 75 R HA 0.041 4.383 4.340 0.003 0.000 0.223 75 R C 1.583 177.894 176.300 0.018 0.000 1.092 75 R CA 0.804 56.914 56.100 0.016 0.000 0.989 75 R CB -0.044 30.264 30.300 0.014 0.000 0.876 75 R HN 0.376 nan 8.270 nan 0.000 0.457 76 Q N 0.228 120.037 119.800 0.016 0.000 2.319 76 Q HA 0.064 4.405 4.340 0.003 0.000 0.202 76 Q C 1.904 177.918 176.000 0.023 0.000 0.896 76 Q CA 0.086 55.901 55.803 0.020 0.000 0.942 76 Q CB 0.179 28.924 28.738 0.013 0.000 1.083 76 Q HN 0.361 nan 8.270 nan 0.000 0.510 77 L N 1.206 122.439 121.223 0.016 0.000 2.010 77 L HA -0.305 4.037 4.340 0.003 0.000 0.219 77 L C 2.118 178.991 176.870 0.004 0.000 1.077 77 L CA 1.857 56.702 54.840 0.008 0.000 0.773 77 L CB -0.044 42.019 42.059 0.007 0.000 0.892 77 L HN 0.305 nan 8.230 nan 0.000 0.436 78 E N -0.361 119.848 120.200 0.015 0.000 2.038 78 E HA -0.180 4.171 4.350 0.003 0.000 0.195 78 E C 0.854 177.465 176.600 0.019 0.000 1.000 78 E CA 0.758 57.166 56.400 0.015 0.000 0.803 78 E CB -0.095 29.628 29.700 0.037 0.000 0.750 78 E HN 0.506 nan 8.360 nan 0.000 0.448 82 P HA -0.126 nan 4.420 nan 0.000 0.216 82 P C 1.010 178.091 177.300 -0.366 0.000 1.150 82 P CA 1.589 64.404 63.100 -0.476 0.000 0.837 82 P CB -0.014 31.380 31.700 -0.511 0.000 0.786 83 Y N -1.225 119.018 120.300 -0.095 0.000 2.263 83 Y HA -0.007 4.544 4.550 0.002 0.000 0.292 83 Y C 2.234 178.094 175.900 -0.067 0.000 1.130 83 Y CA 0.473 58.539 58.100 -0.057 0.000 1.179 83 Y CB -1.282 37.153 38.460 -0.042 0.000 0.998 83 Y HN -0.171 nan 8.280 nan 0.000 0.532 84 L N -0.477 120.775 121.223 0.048 0.000 2.291 84 L HA -0.107 4.235 4.340 0.003 0.000 0.214 84 L C 1.096 177.946 176.870 -0.033 0.000 1.120 84 L CA 1.027 55.866 54.840 -0.002 0.000 0.799 84 L CB -0.126 41.913 42.059 -0.034 0.000 0.925 84 L HN 0.288 nan 8.230 nan 0.000 0.446 85 L N -1.145 120.037 121.223 -0.070 0.000 3.066 85 L HA 0.099 4.441 4.340 0.003 0.000 0.265 85 L C 1.672 178.543 176.870 0.002 0.000 1.232 85 L CA -0.217 54.598 54.840 -0.043 0.000 1.031 85 L CB 0.396 42.408 42.059 -0.078 0.000 1.379 85 L HN 0.019 nan 8.230 nan 0.000 0.563 86 E N 0.866 121.070 120.200 0.007 0.000 2.106 86 E HA -0.205 4.147 4.350 0.003 0.000 0.192 86 E C 1.273 177.884 176.600 0.018 0.000 0.984 86 E CA 1.496 57.908 56.400 0.020 0.000 0.806 86 E CB 0.177 29.893 29.700 0.027 0.000 0.750 86 E HN 0.342 nan 8.360 nan 0.000 0.458 87 D N 0.162 120.570 120.400 0.014 0.000 2.363 87 D HA -0.064 4.577 4.640 0.003 0.000 0.220 87 D C 0.826 177.131 176.300 0.008 0.000 0.994 87 D CA 0.530 54.536 54.000 0.010 0.000 0.890 87 D CB 0.190 40.996 40.800 0.009 0.000 0.906 87 D HN 0.377 nan 8.370 nan 0.000 0.530 88 E N 0.083 120.290 120.200 0.012 0.000 2.562 88 E HA 0.147 4.498 4.350 0.003 0.000 0.214 88 E C 0.412 177.020 176.600 0.013 0.000 0.979 88 E CA -0.060 56.346 56.400 0.010 0.000 1.002 88 E CB 1.086 30.794 29.700 0.013 0.000 1.048 88 E HN 0.352 nan 8.360 nan 0.000 0.488 89 I N -3.637 116.945 120.570 0.020 0.000 2.545 89 I HA 0.573 4.745 4.170 0.003 0.000 0.292 89 I C 0.666 176.785 176.117 0.003 0.000 1.040 89 I CA -0.792 60.519 61.300 0.017 0.000 1.068 89 I CB 1.990 40.021 38.000 0.052 0.000 1.251 89 I HN -0.268 nan 8.210 nan 0.000 0.424 90 A N 4.498 127.309 122.820 -0.015 0.000 1.930 90 A HA 0.004 4.326 4.320 0.003 0.000 0.215 90 A C 1.168 178.741 177.584 -0.018 0.000 1.176 90 A CA 0.899 52.923 52.037 -0.021 0.000 0.632 90 A CB -0.454 18.523 19.000 -0.038 0.000 0.819 90 A HN 0.887 nan 8.150 nan 0.000 0.445 91 Q N 0.596 120.384 119.800 -0.020 0.000 2.382 91 Q HA 0.335 4.676 4.340 0.003 0.000 0.229 91 Q C -1.312 174.690 176.000 0.003 0.000 1.006 91 Q CA -0.795 54.998 55.803 -0.017 0.000 0.916 91 Q CB 0.209 28.928 28.738 -0.031 0.000 1.235 91 Q HN 0.245 nan 8.270 nan 0.000 0.512 92 D N 1.032 121.435 120.400 0.005 0.000 2.488 92 D HA -0.041 4.601 4.640 0.003 0.000 0.238 92 D C 1.121 177.441 176.300 0.033 0.000 1.138 92 D CA 0.066 54.076 54.000 0.017 0.000 0.873 92 D CB 1.169 41.977 40.800 0.014 0.000 1.183 92 D HN 0.546 nan 8.370 nan 0.000 0.458 93 V N 0.370 120.309 119.914 0.043 0.000 2.594 93 V HA -0.222 3.899 4.120 0.003 0.000 0.253 93 V C 1.504 177.650 176.094 0.086 0.000 1.069 93 V CA 1.331 63.678 62.300 0.078 0.000 1.082 93 V CB -0.682 31.158 31.823 0.028 0.000 0.680 93 V HN 0.312 nan 8.190 nan 0.000 0.469 94 E N 0.862 121.088 120.200 0.043 0.000 2.347 94 E HA -0.100 4.251 4.350 0.003 0.000 0.196 94 E C 1.694 178.327 176.600 0.055 0.000 1.008 94 E CA 1.162 57.588 56.400 0.043 0.000 0.852 94 E CB -0.318 29.399 29.700 0.027 0.000 0.783 94 E HN 0.655 nan 8.360 nan 0.000 0.505 95 D N -0.249 120.177 120.400 0.043 0.000 2.277 95 D HA -0.034 4.608 4.640 0.003 0.000 0.208 95 D C 0.071 176.384 176.300 0.021 0.000 0.962 95 D CA 0.423 54.444 54.000 0.035 0.000 0.865 95 D CB 0.253 41.063 40.800 0.017 0.000 0.939 95 D HN 0.000 nan 8.370 nan 0.000 0.510 96 V N 0.765 120.666 119.914 -0.023 0.000 2.481 96 V HA 0.195 4.316 4.120 0.003 0.000 0.286 96 V C -0.126 175.827 176.094 -0.235 0.000 1.042 96 V CA -0.905 61.264 62.300 -0.219 0.000 0.928 96 V CB 1.432 32.960 31.823 -0.492 0.000 0.986 96 V HN 0.079 nan 8.190 nan 0.000 0.462 97 H N 4.007 122.893 119.070 -0.307 0.000 2.552 97 H HA 0.592 5.150 4.556 0.002 0.000 0.311 97 H C -1.268 173.866 175.328 -0.325 0.000 1.071 97 H CA -0.492 55.475 56.048 -0.134 0.000 1.307 97 H CB 0.600 30.408 29.762 0.077 0.000 1.416 97 H HN 0.464 nan 8.280 nan 0.000 0.464 98 F N 4.041 123.732 119.950 -0.433 0.000 2.492 98 F HA 0.472 5.000 4.527 0.003 0.000 0.327 98 F C -0.093 175.465 175.800 -0.403 0.000 1.079 98 F CA -0.639 57.169 58.000 -0.320 0.000 0.967 98 F CB 1.455 40.368 39.000 -0.145 0.000 1.169 98 F HN 0.787 nan 8.300 nan 0.000 0.472 99 C N 0.627 119.928 119.300 0.003 0.000 2.985 99 C HA 0.833 5.294 4.460 0.003 0.000 0.314 99 C C -1.037 174.008 174.990 0.092 0.000 1.215 99 C CA -1.018 58.024 59.018 0.040 0.000 1.414 99 C CB 0.645 28.417 27.740 0.053 0.000 1.842 99 C HN 0.624 nan 8.230 nan 0.000 0.477 100 V N 4.146 124.113 119.914 0.088 0.000 2.461 100 V HA 0.237 4.359 4.120 0.003 0.000 0.275 100 V C 0.866 177.034 176.094 0.123 0.000 1.047 100 V CA 0.060 62.413 62.300 0.089 0.000 0.955 100 V CB 1.002 32.864 31.823 0.066 0.000 0.988 100 V HN 0.931 nan 8.190 nan 0.000 0.471 101 L N 3.562 124.868 121.223 0.140 0.000 2.200 101 L HA 0.201 4.542 4.340 0.003 0.000 0.200 101 L C 1.003 178.002 176.870 0.215 0.000 1.072 101 L CA 0.639 55.619 54.840 0.234 0.000 0.787 101 L CB -0.108 42.059 42.059 0.179 0.000 0.957 101 L HN 0.767 nan 8.230 nan 0.000 0.459 102 S N -0.895 114.888 115.700 0.139 0.000 2.569 102 S HA 0.527 4.999 4.470 0.003 0.000 0.280 102 S C -0.714 173.927 174.600 0.069 0.000 1.111 102 S CA -0.827 57.438 58.200 0.108 0.000 0.887 102 S CB 2.549 65.815 63.200 0.110 0.000 1.095 102 S HN 0.081 nan 8.310 nan 0.000 0.476 103 K N 1.392 121.824 120.400 0.053 0.000 2.646 103 K HA 0.456 4.778 4.320 0.003 0.000 0.210 103 K C 0.370 176.988 176.600 0.030 0.000 1.020 103 K CA -0.411 55.899 56.287 0.038 0.000 1.040 103 K CB 0.737 33.257 32.500 0.034 0.000 1.253 103 K HN 0.905 nan 8.250 nan 0.000 0.532 104 G N 1.187 110.003 108.800 0.028 0.000 2.535 104 G HA2 0.080 4.041 3.960 0.003 0.000 0.282 104 G HA3 0.080 4.041 3.960 0.003 0.000 0.282 104 G C 0.685 175.595 174.900 0.016 0.000 1.350 104 G CA -0.297 44.816 45.100 0.021 0.000 1.039 104 G HN 0.418 nan 8.290 nan 0.000 0.509 105 R N -0.626 119.882 120.500 0.013 0.000 2.055 105 R HA -0.003 4.339 4.340 0.003 0.000 0.228 105 R C 2.232 178.538 176.300 0.009 0.000 1.143 105 R CA 1.460 57.566 56.100 0.010 0.000 0.945 105 R CB -0.375 29.930 30.300 0.008 0.000 0.841 105 R HN 0.565 nan 8.270 nan 0.000 0.429 106 E N -1.073 119.132 120.200 0.009 0.000 2.413 106 E HA 0.073 4.424 4.350 0.003 0.000 0.203 106 E C 0.219 176.825 176.600 0.009 0.000 0.957 106 E CA 0.249 56.654 56.400 0.008 0.000 0.950 106 E CB 0.693 30.398 29.700 0.007 0.000 0.957 106 E HN 0.027 nan 8.360 nan 0.000 0.497 107 T N -0.758 113.804 114.554 0.013 0.000 2.940 107 T HA 0.824 5.176 4.350 0.003 0.000 0.288 107 T C -1.496 173.216 174.700 0.020 0.000 1.045 107 T CA -0.385 61.724 62.100 0.015 0.000 1.018 107 T CB 1.319 70.198 68.868 0.018 0.000 1.151 107 T HN 0.015 nan 8.240 nan 0.000 0.529 108 A N 2.040 124.873 122.820 0.022 0.000 2.574 108 A HA 0.667 4.989 4.320 0.003 0.000 0.297 108 A C -1.865 175.739 177.584 0.034 0.000 1.062 108 A CA -0.758 51.297 52.037 0.029 0.000 0.686 108 A CB 1.546 20.560 19.000 0.023 0.000 1.285 108 A HN 0.723 nan 8.150 nan 0.000 0.403 109 D N 1.093 121.521 120.400 0.046 0.000 2.278 109 D HA 0.561 5.203 4.640 0.003 0.000 0.245 109 D C -0.281 176.052 176.300 0.055 0.000 1.052 109 D CA 0.080 54.109 54.000 0.049 0.000 0.834 109 D CB 2.009 42.838 40.800 0.048 0.000 1.194 109 D HN 0.812 nan 8.370 nan 0.000 0.481 110 V N -0.946 119.003 119.914 0.059 0.000 3.040 110 V HA 0.769 4.890 4.120 0.003 0.000 0.312 110 V C -0.542 175.607 176.094 0.092 0.000 1.115 110 V CA -0.843 61.510 62.300 0.088 0.000 0.998 110 V CB 2.065 33.955 31.823 0.112 0.000 1.042 110 V HN 0.210 nan 8.190 nan 0.000 0.433 111 V N 1.381 121.355 119.914 0.101 0.000 2.604 111 V HA 0.873 4.994 4.120 0.003 0.000 0.305 111 V C 0.659 176.765 176.094 0.020 0.000 1.043 111 V CA 0.309 62.638 62.300 0.048 0.000 0.888 111 V CB 1.756 33.581 31.823 0.003 0.000 0.995 111 V HN 1.348 nan 8.190 nan 0.000 0.429 112 G N 2.317 111.074 108.800 -0.073 0.000 2.415 112 G HA2 0.640 4.602 3.960 0.003 0.000 0.327 112 G HA3 0.640 4.602 3.960 0.003 0.000 0.327 112 G C -1.507 173.260 174.900 -0.221 0.000 1.182 112 G CA -0.596 44.292 45.100 -0.353 0.000 0.924 112 G HN 0.748 nan 8.290 nan 0.000 0.470 113 V N 1.996 121.781 119.914 -0.215 0.000 2.733 113 V HA 0.452 4.573 4.120 0.003 0.000 0.306 113 V C -0.937 175.143 176.094 -0.022 0.000 1.084 113 V CA -0.957 61.313 62.300 -0.050 0.000 0.905 113 V CB 1.952 33.810 31.823 0.058 0.000 1.010 113 V HN 0.871 nan 8.190 nan 0.000 0.424 114 D N 4.681 125.093 120.400 0.021 0.000 2.451 114 D HA 0.062 4.703 4.640 0.003 0.000 0.254 114 D C 1.346 177.733 176.300 0.145 0.000 1.204 114 D CA 0.682 54.717 54.000 0.059 0.000 0.896 114 D CB 0.779 41.609 40.800 0.050 0.000 1.136 114 D HN 0.593 nan 8.370 nan 0.000 0.499 115 R N 2.837 123.421 120.500 0.140 0.000 2.113 115 R HA -0.205 4.137 4.340 0.003 0.000 0.244 115 R C 1.729 178.162 176.300 0.221 0.000 1.142 115 R CA 1.366 57.601 56.100 0.225 0.000 0.953 115 R CB -0.160 30.271 30.300 0.219 0.000 0.860 115 R HN 0.538 nan 8.270 nan 0.000 0.438 116 L N -1.129 120.197 121.223 0.172 0.000 2.093 116 L HA -0.162 4.180 4.340 0.003 0.000 0.208 116 L C 2.023 179.003 176.870 0.184 0.000 1.085 116 L CA 1.519 56.453 54.840 0.155 0.000 0.755 116 L CB -0.515 41.615 42.059 0.118 0.000 0.904 116 L HN 0.353 nan 8.230 nan 0.000 0.435 117 W N -0.412 120.900 121.300 0.019 0.000 2.409 117 W HA -0.164 4.497 4.660 0.002 0.000 0.299 117 W C 2.285 178.826 176.519 0.038 0.000 1.203 117 W CA 1.139 58.495 57.345 0.018 0.000 1.298 117 W CB -0.141 29.308 29.460 -0.019 0.000 1.127 117 W HN 0.125 nan 8.180 nan 0.000 0.528 118 L N 1.602 122.830 121.223 0.008 0.000 2.056 118 L HA -0.088 4.254 4.340 0.003 0.000 0.207 118 L C 2.519 179.253 176.870 -0.226 0.000 1.078 118 L CA 2.268 56.940 54.840 -0.280 0.000 0.749 118 L CB -1.165 40.649 42.059 -0.408 0.000 0.901 118 L HN -0.051 nan 8.230 nan 0.000 0.433 119 R N 0.343 120.851 120.500 0.013 0.000 2.096 119 R HA -0.024 4.318 4.340 0.003 0.000 0.235 119 R C 2.118 178.439 176.300 0.034 0.000 1.127 119 R CA 1.685 57.872 56.100 0.145 0.000 0.968 119 R CB -1.023 29.417 30.300 0.235 0.000 0.861 119 R HN 0.486 nan 8.270 nan 0.000 0.440 120 A N -0.391 122.434 122.820 0.009 0.000 1.933 120 A HA -0.150 4.172 4.320 0.003 0.000 0.218 120 A C 2.536 180.131 177.584 0.019 0.000 1.175 120 A CA 1.574 53.637 52.037 0.043 0.000 0.628 120 A CB -1.048 17.991 19.000 0.066 0.000 0.814 120 A HN 0.530 nan 8.150 nan 0.000 0.444 121 C N -0.798 118.386 119.300 -0.193 0.000 2.436 121 C HA -0.070 4.392 4.460 0.003 0.000 0.277 121 C C 2.636 177.443 174.990 -0.305 0.000 1.241 121 C CA 1.068 59.858 59.018 -0.380 0.000 1.721 121 C CB -1.544 25.823 27.740 -0.621 0.000 2.043 121 C HN 0.635 nan 8.230 nan 0.000 0.472 122 L N 0.683 121.783 121.223 -0.205 0.000 2.083 122 L HA -0.166 4.176 4.340 0.003 0.000 0.209 122 L C 2.170 178.985 176.870 -0.092 0.000 1.083 122 L CA 1.538 56.300 54.840 -0.129 0.000 0.752 122 L CB -0.723 41.309 42.059 -0.044 0.000 0.899 122 L HN 0.322 nan 8.230 nan 0.000 0.433 123 D N -1.511 118.862 120.400 -0.046 0.000 2.149 123 D HA -0.184 4.457 4.640 0.003 0.000 0.201 123 D C 2.012 178.288 176.300 -0.040 0.000 0.972 123 D CA 1.045 55.035 54.000 -0.018 0.000 0.835 123 D CB -0.058 40.758 40.800 0.028 0.000 0.966 123 D HN 0.352 nan 8.370 nan 0.000 0.476 124 H N -0.066 118.907 119.070 -0.163 0.000 2.357 124 H HA 0.080 4.638 4.556 0.002 0.000 0.301 124 H C 1.945 177.044 175.328 -0.380 0.000 1.082 124 H CA 1.153 57.063 56.048 -0.230 0.000 1.342 124 H CB -0.132 29.441 29.762 -0.315 0.000 1.389 124 H HN 0.039 nan 8.280 nan 0.000 0.511 125 L N 0.046 121.013 121.223 -0.426 0.000 2.156 125 L HA -0.071 4.271 4.340 0.003 0.000 0.208 125 L C 2.598 179.285 176.870 -0.305 0.000 1.095 125 L CA 1.050 55.532 54.840 -0.596 0.000 0.770 125 L CB -0.260 41.468 42.059 -0.553 0.000 0.914 125 L HN 0.221 nan 8.230 nan 0.000 0.439 126 K N 0.534 120.837 120.400 -0.163 0.000 2.103 126 K HA -0.106 4.216 4.320 0.003 0.000 0.204 126 K C 2.038 178.601 176.600 -0.062 0.000 1.052 126 K CA 1.188 57.441 56.287 -0.056 0.000 0.945 126 K CB 0.052 32.531 32.500 -0.035 0.000 0.722 126 K HN 0.271 nan 8.250 nan 0.000 0.443 127 A N 0.247 122.995 122.820 -0.120 0.000 2.066 127 A HA -0.100 4.222 4.320 0.003 0.000 0.218 127 A C 2.160 179.667 177.584 -0.129 0.000 1.157 127 A CA 0.921 52.897 52.037 -0.102 0.000 0.670 127 A CB -0.622 18.319 19.000 -0.097 0.000 0.804 127 A HN 0.464 nan 8.150 nan 0.000 0.453 128 C N -1.241 117.902 119.300 -0.261 0.000 2.500 128 C HA 0.359 4.820 4.460 0.003 0.000 0.273 128 C C 1.878 176.926 174.990 0.095 0.000 1.428 128 C CA 0.783 59.633 59.018 -0.281 0.000 1.766 128 C CB -1.316 26.023 27.740 -0.668 0.000 1.817 128 C HN 1.095 nan 8.230 nan 0.000 0.543 129 G N -0.123 108.752 108.800 0.125 0.000 2.164 129 G HA2 -0.199 3.763 3.960 0.003 0.000 0.212 129 G HA3 -0.199 3.763 3.960 0.003 0.000 0.212 129 G C -0.326 174.655 174.900 0.136 0.000 1.031 129 G CA -0.500 44.661 45.100 0.102 0.000 0.730 129 G HN 0.323 nan 8.290 nan 0.000 0.501 130 F N 0.603 120.479 119.950 -0.125 0.000 2.427 130 F HA 0.522 5.050 4.527 0.002 0.000 0.346 130 F C 0.383 176.140 175.800 -0.072 0.000 1.120 130 F CA -2.000 55.940 58.000 -0.100 0.000 1.033 130 F CB 1.868 40.794 39.000 -0.123 0.000 1.126 130 F HN 0.072 nan 8.300 nan 0.000 0.462 131 D N 3.238 123.676 120.400 0.064 0.000 2.479 131 D HA 0.324 4.965 4.640 0.003 0.000 0.218 131 D C -0.825 175.513 176.300 0.063 0.000 1.131 131 D CA -0.087 53.937 54.000 0.040 0.000 0.916 131 D CB 0.530 41.327 40.800 -0.005 0.000 1.022 131 D HN 0.174 nan 8.370 nan 0.000 0.515 132 V N 4.500 124.458 119.914 0.074 0.000 2.555 132 V HA 0.131 4.252 4.120 0.003 0.000 0.286 132 V C 1.282 177.418 176.094 0.069 0.000 1.044 132 V CA 0.030 62.375 62.300 0.075 0.000 1.026 132 V CB 1.375 33.223 31.823 0.042 0.000 0.981 132 V HN 0.471 nan 8.190 nan 0.000 0.480 133 K N 3.044 123.498 120.400 0.090 0.000 2.403 133 K HA 0.337 4.659 4.320 0.003 0.000 0.199 133 K C 0.451 177.108 176.600 0.096 0.000 1.199 133 K CA 0.546 56.891 56.287 0.097 0.000 0.924 133 K CB 0.581 33.158 32.500 0.129 0.000 1.137 133 K HN 0.676 nan 8.250 nan 0.000 0.510 134 R N -0.121 120.438 120.500 0.097 0.000 2.725 134 R HA 0.568 4.910 4.340 0.003 0.000 0.277 134 R C -1.392 174.947 176.300 0.064 0.000 0.987 134 R CA -0.995 55.155 56.100 0.083 0.000 0.901 134 R CB 2.502 32.853 30.300 0.085 0.000 1.207 134 R HN -0.236 nan 8.270 nan 0.000 0.463 135 V N 3.691 123.638 119.914 0.056 0.000 2.569 135 V HA 0.535 4.657 4.120 0.003 0.000 0.301 135 V C -0.507 175.623 176.094 0.060 0.000 1.044 135 V CA -0.785 61.535 62.300 0.033 0.000 0.874 135 V CB 1.686 33.498 31.823 -0.019 0.000 1.002 135 V HN 0.677 nan 8.190 nan 0.000 0.424 136 L N 2.909 124.167 121.223 0.059 0.000 2.409 136 L HA 0.896 5.237 4.340 0.003 0.000 0.255 136 L C -3.027 173.860 176.870 0.028 0.000 1.027 136 L CA -2.405 52.474 54.840 0.064 0.000 0.834 136 L CB 2.371 44.502 42.059 0.119 0.000 1.426 136 L HN 0.293 nan 8.230 nan 0.000 0.411 137 P HA 0.130 nan 4.420 nan 0.000 0.271 137 P C -0.445 176.845 177.300 -0.018 0.000 1.216 137 P CA -0.103 62.986 63.100 -0.019 0.000 0.776 137 P CB 0.576 32.236 31.700 -0.067 0.000 0.881 138 D N 2.463 122.865 120.400 0.002 0.000 2.123 138 D HA -0.177 4.465 4.640 0.003 0.000 0.196 138 D C 1.492 177.786 176.300 -0.010 0.000 0.992 138 D CA 1.742 55.743 54.000 0.001 0.000 0.833 138 D CB -1.458 39.348 40.800 0.011 0.000 0.954 138 D HN 0.237 nan 8.370 nan 0.000 0.455 139 V N -0.825 119.081 119.914 -0.013 0.000 2.469 139 V HA -0.141 3.981 4.120 0.003 0.000 0.251 139 V C 2.430 178.512 176.094 -0.020 0.000 1.064 139 V CA 1.231 63.529 62.300 -0.003 0.000 1.066 139 V CB -1.120 30.709 31.823 0.009 0.000 0.667 139 V HN 0.206 nan 8.190 nan 0.000 0.461 140 L N 0.322 121.504 121.223 -0.068 0.000 2.627 140 L HA 0.366 4.707 4.340 0.003 0.000 0.233 140 L C 2.118 178.979 176.870 -0.014 0.000 1.144 140 L CA 0.672 55.443 54.840 -0.115 0.000 0.892 140 L CB -0.414 41.425 42.059 -0.366 0.000 1.039 140 L HN 0.442 nan 8.230 nan 0.000 0.442 141 A N -0.261 122.557 122.820 -0.003 0.000 2.470 141 A HA 0.357 4.679 4.320 0.003 0.000 0.251 141 A C 0.671 178.246 177.584 -0.014 0.000 1.245 141 A CA -0.350 51.690 52.037 0.005 0.000 0.932 141 A CB 0.073 19.069 19.000 -0.007 0.000 1.037 141 A HN 0.222 nan 8.150 nan 0.000 0.522 142 I N 2.833 123.400 120.570 -0.004 0.000 2.416 142 I HA 0.197 4.369 4.170 0.003 0.000 0.288 142 I C -2.069 174.045 176.117 -0.006 0.000 1.051 142 I CA -2.019 59.277 61.300 -0.006 0.000 1.375 142 I CB 1.191 39.200 38.000 0.014 0.000 1.407 142 I HN 0.108 nan 8.210 nan 0.000 0.516 143 P HA 0.143 nan 4.420 nan 0.000 0.271 143 P C -0.784 176.508 177.300 -0.014 0.000 1.216 143 P CA -0.232 62.855 63.100 -0.021 0.000 0.776 143 P CB 0.795 32.472 31.700 -0.038 0.000 0.881 144 R N 2.968 123.462 120.500 -0.011 0.000 2.561 144 R HA 0.492 4.834 4.340 0.003 0.000 0.297 144 R C -2.103 174.187 176.300 -0.016 0.000 0.969 144 R CA -1.781 54.309 56.100 -0.017 0.000 0.879 144 R CB 1.219 31.510 30.300 -0.016 0.000 1.178 144 R HN 0.402 nan 8.270 nan 0.000 0.445 145 P HA 0.045 nan 4.420 nan 0.000 0.272 145 P C 0.261 177.562 177.300 0.002 0.000 1.254 145 P CA -0.299 62.797 63.100 -0.008 0.000 0.795 145 P CB 0.671 32.367 31.700 -0.007 0.000 1.022 146 E N -1.025 119.188 120.200 0.022 0.000 2.049 146 E HA -0.213 4.139 4.350 0.003 0.000 0.198 146 E C 0.769 177.410 176.600 0.068 0.000 1.007 146 E CA 1.378 57.802 56.400 0.041 0.000 0.809 146 E CB -0.117 29.613 29.700 0.050 0.000 0.749 146 E HN 0.475 nan 8.360 nan 0.000 0.450 147 H N -0.994 118.058 119.070 -0.030 0.000 2.621 147 H HA 0.389 4.946 4.556 0.002 0.000 0.360 147 H C 0.429 175.725 175.328 -0.054 0.000 1.163 147 H CA 0.384 56.410 56.048 -0.037 0.000 1.194 147 H CB 1.555 31.300 29.762 -0.027 0.000 1.649 147 H HN 0.296 nan 8.280 nan 0.000 0.532 148 G N 1.999 110.507 108.800 -0.487 0.000 2.593 148 G HA2 -0.233 3.729 3.960 0.003 0.000 0.237 148 G HA3 -0.233 3.729 3.960 0.003 0.000 0.237 148 G C -1.038 173.721 174.900 -0.236 0.000 1.312 148 G CA -0.010 44.913 45.100 -0.296 0.000 0.896 148 G HN 0.598 nan 8.290 nan 0.000 0.574 149 L N 0.409 121.496 121.223 -0.226 0.000 2.358 149 L HA 0.809 5.150 4.340 0.003 0.000 0.268 149 L C 0.754 177.515 176.870 -0.182 0.000 1.032 149 L CA -0.342 54.359 54.840 -0.232 0.000 0.805 149 L CB 1.871 43.741 42.059 -0.315 0.000 1.253 149 L HN 1.439 nan 8.230 nan 0.000 0.452 150 A N 1.068 123.818 122.820 -0.117 0.000 2.398 150 A HA 0.918 5.239 4.320 0.003 0.000 0.301 150 A C -1.116 176.473 177.584 0.008 0.000 1.041 150 A CA -0.345 51.657 52.037 -0.058 0.000 0.711 150 A CB 1.702 20.686 19.000 -0.026 0.000 1.240 150 A HN 0.767 nan 8.150 nan 0.000 0.420 151 A N 1.305 124.172 122.820 0.079 0.000 2.498 151 A HA 0.913 5.234 4.320 0.003 0.000 0.298 151 A C -1.218 176.604 177.584 0.397 0.000 1.075 151 A CA -0.517 51.677 52.037 0.261 0.000 0.714 151 A CB 1.279 20.430 19.000 0.252 0.000 1.299 151 A HN 2.176 nan 8.150 nan 0.000 0.407 152 L N -1.536 119.874 121.223 0.313 0.000 2.506 152 L HA 0.709 5.050 4.340 0.003 0.000 0.257 152 L C -0.614 175.930 176.870 -0.543 0.000 0.964 152 L CA -0.576 54.221 54.840 -0.070 0.000 0.836 152 L CB 1.791 43.819 42.059 -0.051 0.000 1.384 152 L HN 0.775 nan 8.230 nan 0.000 0.410 153 Q N 1.603 120.694 119.800 -1.183 0.000 2.288 153 Q HA 0.549 4.891 4.340 0.003 0.000 0.258 153 Q C -1.388 174.321 176.000 -0.484 0.000 0.957 153 Q CA -0.400 54.734 55.803 -1.115 0.000 0.919 153 Q CB 1.204 29.168 28.738 -1.290 0.000 1.185 153 Q HN 0.742 nan 8.270 nan 0.000 0.408 154 L N 6.361 127.396 121.223 -0.314 0.000 2.313 154 L HA 0.418 4.759 4.340 0.003 0.000 0.273 154 L C 0.727 177.516 176.870 -0.135 0.000 1.028 154 L CA 1.197 55.932 54.840 -0.174 0.000 0.871 154 L CB 0.611 42.609 42.059 -0.102 0.000 1.242 154 L HN 0.958 nan 8.230 nan 0.000 0.434 155 G N 3.388 112.110 108.800 -0.129 0.000 2.752 155 G HA2 -0.468 3.494 3.960 0.003 0.000 0.349 155 G HA3 -0.468 3.494 3.960 0.003 0.000 0.349 155 G C 1.034 175.890 174.900 -0.074 0.000 1.181 155 G CA 0.800 45.851 45.100 -0.082 0.000 0.949 155 G HN 0.567 nan 8.290 nan 0.000 0.562 156 D N 1.938 122.318 120.400 -0.033 0.000 2.224 156 D HA 0.037 4.679 4.640 0.003 0.000 0.205 156 D C 1.051 177.363 176.300 0.020 0.000 0.965 156 D CA 1.277 55.279 54.000 0.003 0.000 0.852 156 D CB 0.168 40.976 40.800 0.014 0.000 0.947 156 D HN 0.663 nan 8.370 nan 0.000 0.494 157 E N -1.077 119.114 120.200 -0.016 0.000 2.249 157 E HA 0.328 4.679 4.350 0.003 0.000 0.263 157 E C -1.210 175.379 176.600 -0.019 0.000 0.950 157 E CA -0.806 55.613 56.400 0.032 0.000 0.827 157 E CB 1.417 31.131 29.700 0.025 0.000 1.220 157 E HN 0.008 nan 8.360 nan 0.000 0.411 158 W N 1.747 123.077 121.300 0.051 0.000 2.433 158 W HA 0.410 5.071 4.660 0.002 0.000 0.315 158 W C -0.910 175.629 176.519 0.034 0.000 1.087 158 W CA -0.420 56.958 57.345 0.054 0.000 1.205 158 W CB 0.845 30.358 29.460 0.089 0.000 1.288 158 W HN 0.205 nan 8.180 nan 0.000 0.504 159 L N 5.071 126.465 121.223 0.286 0.000 2.305 159 L HA 0.636 4.977 4.340 0.003 0.000 0.284 159 L C -0.572 176.440 176.870 0.236 0.000 1.013 159 L CA -1.173 53.775 54.840 0.180 0.000 0.819 159 L CB 0.977 43.081 42.059 0.074 0.000 1.227 159 L HN -0.001 nan 8.230 nan 0.000 0.417 160 V N 3.263 123.297 119.914 0.201 0.000 2.487 160 V HA 0.493 4.615 4.120 0.003 0.000 0.298 160 V C -0.169 176.070 176.094 0.242 0.000 1.028 160 V CA -0.667 61.767 62.300 0.224 0.000 0.860 160 V CB 2.054 34.058 31.823 0.302 0.000 0.991 160 V HN 0.699 nan 8.190 nan 0.000 0.427 161 R N 2.931 123.522 120.500 0.151 0.000 2.393 161 R HA 0.466 4.807 4.340 0.003 0.000 0.310 161 R C 0.639 176.957 176.300 0.029 0.000 0.968 161 R CA -0.523 55.645 56.100 0.113 0.000 0.867 161 R CB 1.408 31.734 30.300 0.042 0.000 1.124 161 R HN 0.819 nan 8.270 nan 0.000 0.450 162 K N 1.454 121.854 120.400 -0.001 0.000 2.262 162 K HA 0.090 4.411 4.320 0.003 0.000 0.200 162 K C 0.245 176.747 176.600 -0.164 0.000 1.058 162 K CA 0.645 56.794 56.287 -0.230 0.000 0.974 162 K CB 0.345 32.540 32.500 -0.508 0.000 0.910 162 K HN 0.596 nan 8.250 nan 0.000 0.484 163 S N -1.605 114.053 115.700 -0.071 0.000 2.911 163 S HA 0.210 4.682 4.470 0.003 0.000 0.319 163 S C 0.932 175.535 174.600 0.004 0.000 1.154 163 S CA -0.266 57.906 58.200 -0.046 0.000 0.857 163 S CB 1.074 64.251 63.200 -0.039 0.000 1.279 163 S HN 0.110 nan 8.310 nan 0.000 0.593 164 T N 1.335 115.915 114.554 0.043 0.000 2.788 164 T HA -0.001 4.350 4.350 0.003 0.000 0.268 164 T C 1.519 176.274 174.700 0.091 0.000 1.044 164 T CA 1.946 64.121 62.100 0.126 0.000 1.139 164 T CB -0.917 68.063 68.868 0.186 0.000 0.867 164 T HN 0.957 nan 8.240 nan 0.000 0.454 165 T N -1.414 113.160 114.554 0.032 0.000 3.145 165 T HA 0.369 4.720 4.350 0.003 0.000 0.281 165 T C 0.105 174.775 174.700 -0.050 0.000 1.003 165 T CA -0.575 61.482 62.100 -0.072 0.000 0.901 165 T CB 0.201 69.092 68.868 0.038 0.000 1.112 165 T HN 0.265 nan 8.240 nan 0.000 0.535 166 Q N 0.190 119.993 119.800 0.005 0.000 2.375 166 Q HA 0.724 5.065 4.340 0.003 0.000 0.271 166 Q C -0.418 175.675 176.000 0.156 0.000 1.074 166 Q CA -1.043 54.816 55.803 0.094 0.000 0.808 166 Q CB 2.424 31.242 28.738 0.133 0.000 1.327 166 Q HN 0.503 nan 8.270 nan 0.000 0.441 170 V N -1.032 118.917 119.914 0.057 0.000 2.925 170 V HA 0.755 4.877 4.120 0.003 0.000 0.311 170 V C -0.737 175.445 176.094 0.147 0.000 1.104 170 V CA -1.103 61.236 62.300 0.066 0.000 0.954 170 V CB 1.840 33.733 31.823 0.117 0.000 1.022 170 V HN 0.752 nan 8.190 nan 0.000 0.427 171 D N 2.160 122.621 120.400 0.102 0.000 2.493 171 D HA 0.370 5.012 4.640 0.003 0.000 0.240 171 D C 1.291 177.855 176.300 0.439 0.000 1.142 171 D CA 0.943 55.078 54.000 0.226 0.000 0.872 171 D CB 1.799 42.679 40.800 0.134 0.000 1.173 171 D HN 0.950 nan 8.370 nan 0.000 0.467 172 A N 3.609 126.667 122.820 0.396 0.000 2.032 172 A HA -0.263 4.059 4.320 0.003 0.000 0.221 172 A C 1.780 179.579 177.584 0.359 0.000 1.165 172 A CA 1.447 53.776 52.037 0.486 0.000 0.645 172 A CB -0.320 18.895 19.000 0.359 0.000 0.807 172 A HN 0.669 nan 8.150 nan 0.000 0.453 173 Q N -1.751 118.240 119.800 0.318 0.000 2.297 173 Q HA -0.084 4.257 4.340 0.003 0.000 0.204 173 Q C 0.601 176.528 176.000 -0.122 0.000 0.962 173 Q CA 0.494 56.304 55.803 0.012 0.000 0.879 173 Q CB -0.019 28.571 28.738 -0.247 0.000 0.947 173 Q HN 0.912 nan 8.270 nan 0.000 0.462 174 W N 0.561 121.894 121.300 0.055 0.000 2.987 174 W HA 0.178 4.839 4.660 0.003 0.000 0.441 174 W C 0.763 177.296 176.519 0.024 0.000 0.853 174 W CA -0.362 57.000 57.345 0.029 0.000 2.222 174 W CB 0.324 29.799 29.460 0.024 0.000 1.139 174 W HN 0.204 nan 8.180 nan 0.000 0.819 175 L N 0.226 121.528 121.223 0.132 0.000 2.209 175 L HA -0.004 4.338 4.340 0.003 0.000 0.207 175 L C 2.232 179.093 176.870 -0.016 0.000 1.094 175 L CA 1.846 56.703 54.840 0.027 0.000 0.790 175 L CB -0.486 41.467 42.059 -0.176 0.000 0.932 175 L HN -0.252 nan 8.230 nan 0.000 0.447 176 S N -0.085 115.577 115.700 -0.063 0.000 2.419 176 S HA -0.102 4.370 4.470 0.003 0.000 0.233 176 S C 1.854 176.420 174.600 -0.056 0.000 1.016 176 S CA 1.144 59.277 58.200 -0.112 0.000 0.974 176 S CB -0.504 62.620 63.200 -0.128 0.000 0.786 176 S HN 0.515 nan 8.310 nan 0.000 0.492 177 L N 1.054 122.289 121.223 0.021 0.000 1.978 177 L HA -0.153 4.189 4.340 0.003 0.000 0.218 177 L C 2.087 179.012 176.870 0.092 0.000 1.075 177 L CA 2.107 56.996 54.840 0.082 0.000 0.767 177 L CB -1.014 41.154 42.059 0.181 0.000 0.890 177 L HN 0.297 nan 8.230 nan 0.000 0.434 178 L N 0.962 122.265 121.223 0.132 0.000 2.093 178 L HA -0.014 4.328 4.340 0.003 0.000 0.208 178 L C 2.921 179.922 176.870 0.219 0.000 1.085 178 L CA 1.915 56.889 54.840 0.224 0.000 0.755 178 L CB -1.118 41.124 42.059 0.305 0.000 0.904 178 L HN 0.412 nan 8.230 nan 0.000 0.435 179 A N -1.054 121.767 122.820 0.001 0.000 2.084 179 A HA -0.114 4.207 4.320 0.003 0.000 0.221 179 A C 2.211 179.731 177.584 -0.106 0.000 1.161 179 A CA 1.791 53.621 52.037 -0.345 0.000 0.653 179 A CB -0.686 17.891 19.000 -0.705 0.000 0.802 179 A HN 0.454 nan 8.150 nan 0.000 0.457 180 A N -0.589 122.236 122.820 0.009 0.000 2.288 180 A HA 0.418 4.739 4.320 0.003 0.000 0.216 180 A C 1.388 179.053 177.584 0.135 0.000 1.199 180 A CA 0.787 52.875 52.037 0.086 0.000 0.891 180 A CB -0.427 18.591 19.000 0.030 0.000 0.923 180 A HN 0.761 nan 8.150 nan 0.000 0.500 181 S N -0.584 115.207 115.700 0.152 0.000 2.608 181 S HA 0.092 4.563 4.470 0.003 0.000 0.261 181 S C 0.642 175.341 174.600 0.165 0.000 1.314 181 S CA 0.237 58.533 58.200 0.159 0.000 0.992 181 S CB 0.812 64.126 63.200 0.190 0.000 0.935 181 S HN 0.299 nan 8.310 nan 0.000 0.564 182 D N -0.319 120.169 120.400 0.146 0.000 2.234 182 D HA -0.060 4.582 4.640 0.003 0.000 0.205 182 D C 1.284 177.679 176.300 0.158 0.000 0.962 182 D CA 0.642 54.706 54.000 0.107 0.000 0.855 182 D CB -0.082 40.772 40.800 0.089 0.000 0.951 182 D HN 0.806 nan 8.370 nan 0.000 0.500 183 W N 0.958 122.280 121.300 0.037 0.000 2.519 183 W HA -0.075 4.587 4.660 0.002 0.000 0.266 183 W C 1.533 178.085 176.519 0.056 0.000 1.253 183 W CA 0.595 57.962 57.345 0.037 0.000 1.274 183 W CB 0.059 29.542 29.460 0.039 0.000 1.114 183 W HN -0.255 nan 8.180 nan 0.000 0.596 184 V N 1.106 121.139 119.914 0.198 0.000 3.646 184 V HA 0.031 4.153 4.120 0.003 0.000 0.277 184 V C 0.182 176.314 176.094 0.064 0.000 1.274 184 V CA 0.844 63.230 62.300 0.143 0.000 1.164 184 V CB -0.822 31.262 31.823 0.434 0.000 0.926 184 V HN 0.017 nan 8.190 nan 0.000 0.442 185 Q N 0.743 120.523 119.800 -0.035 0.000 2.377 185 Q HA 0.432 4.773 4.340 0.003 0.000 0.271 185 Q C -0.408 175.525 176.000 -0.111 0.000 1.077 185 Q CA -0.368 55.382 55.803 -0.089 0.000 0.820 185 Q CB 2.285 30.924 28.738 -0.166 0.000 1.347 185 Q HN 0.298 nan 8.270 nan 0.000 0.444 186 N N 1.820 120.468 118.700 -0.088 0.000 2.399 186 N HA 0.072 4.813 4.740 0.003 0.000 0.284 186 N C -0.872 174.610 175.510 -0.048 0.000 1.025 186 N CA 0.002 53.006 53.050 -0.076 0.000 0.885 186 N CB 1.051 39.494 38.487 -0.073 0.000 1.339 186 N HN 0.758 nan 8.380 nan 0.000 0.487 187 E N 2.316 122.488 120.200 -0.045 0.000 2.365 187 E HA -0.247 4.104 4.350 0.003 0.000 0.237 187 E C 0.428 177.004 176.600 -0.041 0.000 1.238 187 E CA 0.834 57.214 56.400 -0.033 0.000 0.718 187 E CB -1.391 28.298 29.700 -0.017 0.000 1.218 187 E HN 1.041 nan 8.360 nan 0.000 0.387 188 G N 0.360 109.119 108.800 -0.068 0.000 2.142 188 G HA2 -0.316 3.646 3.960 0.003 0.000 0.225 188 G HA3 -0.316 3.646 3.960 0.003 0.000 0.225 188 G C -0.188 174.645 174.900 -0.111 0.000 1.015 188 G CA 0.472 45.517 45.100 -0.092 0.000 0.716 188 G HN 0.381 nan 8.290 nan 0.000 0.508 189 E N -0.864 119.270 120.200 -0.110 0.000 2.308 189 E HA 0.566 4.918 4.350 0.003 0.000 0.275 189 E C -0.418 176.150 176.600 -0.054 0.000 0.890 189 E CA -1.089 55.268 56.400 -0.072 0.000 0.754 189 E CB 1.213 30.925 29.700 0.020 0.000 1.207 189 E HN 0.194 nan 8.360 nan 0.000 0.426 190 Y N 2.630 122.965 120.300 0.058 0.000 2.620 190 Y HA 0.060 4.611 4.550 0.003 0.000 0.330 190 Y C 0.396 176.366 175.900 0.117 0.000 1.186 190 Y CA 0.168 58.323 58.100 0.092 0.000 1.467 190 Y CB 0.387 38.904 38.460 0.095 0.000 1.262 190 Y HN 0.329 nan 8.280 nan 0.000 0.550 191 L N 7.078 128.457 121.223 0.259 0.000 2.371 191 L HA 0.294 4.636 4.340 0.003 0.000 0.272 191 L C -1.948 175.039 176.870 0.196 0.000 1.124 191 L CA -2.123 52.812 54.840 0.157 0.000 0.816 191 L CB 0.806 42.849 42.059 -0.027 0.000 1.129 191 L HN 0.425 nan 8.230 nan 0.000 0.448 192 P HA 0.153 nan 4.420 nan 0.000 0.275 192 P C -1.125 176.085 177.300 -0.149 0.000 1.228 192 P CA -0.315 62.835 63.100 0.083 0.000 0.786 192 P CB 1.433 33.196 31.700 0.106 0.000 0.927 193 L N 1.834 122.847 121.223 -0.351 0.000 2.404 193 L HA 0.332 4.673 4.340 0.003 0.000 0.272 193 L C -0.154 176.540 176.870 -0.293 0.000 0.980 193 L CA -0.589 53.900 54.840 -0.584 0.000 0.836 193 L CB 1.708 42.853 42.059 -1.523 0.000 1.238 193 L HN 0.317 nan 8.230 nan 0.000 0.408 194 Q N 4.430 124.133 119.800 -0.163 0.000 2.361 194 Q HA 0.533 4.875 4.340 0.003 0.000 0.250 194 Q C -0.624 175.380 176.000 0.007 0.000 1.023 194 Q CA -0.489 55.283 55.803 -0.050 0.000 0.915 194 Q CB 1.296 30.012 28.738 -0.037 0.000 1.238 194 Q HN 0.788 nan 8.270 nan 0.000 0.451 195 A N 4.871 127.761 122.820 0.117 0.000 2.366 195 A HA 0.310 4.631 4.320 0.003 0.000 0.272 195 A C 0.306 178.101 177.584 0.353 0.000 1.135 195 A CA -0.435 51.784 52.037 0.303 0.000 0.804 195 A CB 0.375 19.635 19.000 0.435 0.000 1.064 195 A HN 0.998 nan 8.150 nan 0.000 0.499 196 L N 1.883 123.283 121.223 0.296 0.000 2.640 196 L HA 0.165 4.507 4.340 0.003 0.000 0.230 196 L C 0.731 177.777 176.870 0.293 0.000 1.123 196 L CA 0.532 55.496 54.840 0.207 0.000 0.900 196 L CB -0.278 41.832 42.059 0.085 0.000 1.146 196 L HN 0.853 nan 8.230 nan 0.000 0.484 197 T N -3.497 111.261 114.554 0.339 0.000 2.912 197 T HA 0.511 4.863 4.350 0.003 0.000 0.299 197 T C -2.890 171.836 174.700 0.044 0.000 1.052 197 T CA -2.214 59.990 62.100 0.173 0.000 0.996 197 T CB 2.151 70.952 68.868 -0.111 0.000 1.070 197 T HN -0.323 nan 8.240 nan 0.000 0.465 198 P HA 0.191 nan 4.420 nan 0.000 0.265 198 P C -0.596 176.654 177.300 -0.084 0.000 1.187 198 P CA -0.220 62.433 63.100 -0.745 0.000 0.766 198 P CB 0.308 31.709 31.700 -0.497 0.000 0.820 199 L N 5.057 126.244 121.223 -0.060 0.000 2.334 199 L HA 0.415 4.756 4.340 0.003 0.000 0.277 199 L C -1.336 175.582 176.870 0.079 0.000 1.075 199 L CA -1.751 53.166 54.840 0.128 0.000 0.804 199 L CB 0.181 42.292 42.059 0.086 0.000 1.174 199 L HN 0.367 nan 8.230 nan 0.000 0.438 200 P HA 0.097 nan 4.420 nan 0.000 0.274 200 P C -0.659 176.639 177.300 -0.004 0.000 1.256 200 P CA -0.620 62.512 63.100 0.054 0.000 0.795 200 P CB 0.648 32.396 31.700 0.079 0.000 1.038 201 E N 0.191 120.379 120.200 -0.020 0.000 2.398 201 E HA 0.220 4.572 4.350 0.003 0.000 0.263 201 E C -0.755 175.797 176.600 -0.080 0.000 1.046 201 E CA 0.019 56.392 56.400 -0.045 0.000 0.908 201 E CB 0.262 29.937 29.700 -0.042 0.000 0.963 201 E HN 0.298 nan 8.360 nan 0.000 0.431 202 L N 1.444 122.601 121.223 -0.110 0.000 2.415 202 L HA 0.230 4.571 4.340 0.003 0.000 0.256 202 L C -0.248 176.516 176.870 -0.177 0.000 1.010 202 L CA -0.704 54.035 54.840 -0.168 0.000 0.826 202 L CB 2.203 44.113 42.059 -0.247 0.000 1.405 202 L HN 0.288 nan 8.230 nan 0.000 0.410 203 S N 2.114 117.697 115.700 -0.196 0.000 3.489 203 S HA 0.488 4.959 4.470 0.003 0.000 0.227 203 S C -0.242 174.200 174.600 -0.263 0.000 1.360 203 S CA -0.476 57.612 58.200 -0.187 0.000 0.934 203 S CB -0.614 62.500 63.200 -0.142 0.000 1.410 203 S HN 0.243 nan 8.310 nan 0.000 0.483 204 L N 2.421 123.460 121.223 -0.308 0.000 2.350 204 L HA 0.522 4.863 4.340 0.003 0.000 0.275 204 L C 0.853 177.505 176.870 -0.362 0.000 1.099 204 L CA -0.762 53.824 54.840 -0.424 0.000 0.808 204 L CB 0.598 42.392 42.059 -0.442 0.000 1.149 204 L HN 0.419 nan 8.230 nan 0.000 0.442 205 A N 2.157 124.676 122.820 -0.503 0.000 2.406 205 A HA 0.124 4.445 4.320 0.003 0.000 0.243 205 A C 1.203 178.584 177.584 -0.339 0.000 1.082 205 A CA -0.354 51.407 52.037 -0.461 0.000 0.786 205 A CB 0.283 18.788 19.000 -0.826 0.000 1.029 205 A HN 0.874 nan 8.150 nan 0.000 0.495 206 E N 0.617 120.698 120.200 -0.199 0.000 2.065 206 E HA -0.204 4.148 4.350 0.003 0.000 0.201 206 E C 1.563 178.102 176.600 -0.102 0.000 1.016 206 E CA 2.235 58.565 56.400 -0.117 0.000 0.818 206 E CB -0.714 28.950 29.700 -0.061 0.000 0.749 206 E HN 0.884 nan 8.360 nan 0.000 0.453 207 T N -1.549 112.950 114.554 -0.092 0.000 3.273 207 T HA 0.133 4.485 4.350 0.003 0.000 0.254 207 T C 0.528 175.206 174.700 -0.036 0.000 1.002 207 T CA -0.277 61.808 62.100 -0.025 0.000 0.913 207 T CB 0.029 68.925 68.868 0.047 0.000 1.056 207 T HN -0.040 nan 8.240 nan 0.000 0.576 208 Q N 1.679 121.372 119.800 -0.178 0.000 2.563 208 Q HA 0.204 4.545 4.340 0.003 0.000 0.232 208 Q C -0.840 175.157 176.000 -0.006 0.000 1.106 208 Q CA -0.281 55.423 55.803 -0.166 0.000 0.913 208 Q CB 0.455 28.822 28.738 -0.619 0.000 1.175 208 Q HN 0.507 nan 8.270 nan 0.000 0.540 209 E N 2.925 123.210 120.200 0.141 0.000 2.052 209 E HA 0.033 4.385 4.350 0.003 0.000 0.283 209 E C -1.057 175.757 176.600 0.356 0.000 1.071 209 E CA -0.180 56.325 56.400 0.176 0.000 0.851 209 E CB 0.524 30.290 29.700 0.110 0.000 1.066 209 E HN 0.503 nan 8.360 nan 0.000 0.396 210 W N 3.560 124.851 121.300 -0.015 0.000 1.844 210 W HA 0.217 4.878 4.660 0.003 0.000 0.310 210 W C 0.605 177.143 176.519 0.032 0.000 0.760 210 W CA -0.917 56.428 57.345 -0.001 0.000 2.103 210 W CB -0.103 29.335 29.460 -0.037 0.000 2.217 210 W HN 0.256 nan 8.180 nan 0.000 0.408 211 R N 1.428 122.043 120.500 0.191 0.000 2.537 211 R HA 0.018 4.360 4.340 0.003 0.000 0.280 211 R C -0.476 175.925 176.300 0.168 0.000 1.058 211 R CA -0.312 55.879 56.100 0.151 0.000 1.057 211 R CB 0.402 30.753 30.300 0.086 0.000 0.973 211 R HN 0.168 nan 8.270 nan 0.000 0.438 212 Y N 3.395 123.742 120.300 0.079 0.000 2.425 212 Y HA 0.201 4.753 4.550 0.003 0.000 0.347 212 Y C -0.923 175.011 175.900 0.057 0.000 0.976 212 Y CA -0.728 57.420 58.100 0.080 0.000 1.190 212 Y CB 0.810 39.333 38.460 0.105 0.000 1.136 212 Y HN 0.616 nan 8.280 nan 0.000 0.517 213 E N 9.456 129.426 120.200 -0.383 0.000 2.102 213 E HA 0.389 4.740 4.350 0.003 0.000 0.263 213 E C -2.733 173.559 176.600 -0.514 0.000 0.894 213 E CA -2.852 53.283 56.400 -0.442 0.000 0.746 213 E CB 0.843 30.433 29.700 -0.183 0.000 1.129 213 E HN 0.415 nan 8.360 nan 0.000 0.416 214 P HA 0.031 nan 4.420 nan 0.000 0.267 214 P C -0.401 176.810 177.300 -0.150 0.000 1.209 214 P CA 0.033 62.930 63.100 -0.339 0.000 0.763 214 P CB 1.443 33.008 31.700 -0.224 0.000 0.816 215 S N 1.072 116.730 115.700 -0.071 0.000 2.666 215 S HA 0.467 4.939 4.470 0.003 0.000 0.239 215 S C 0.739 175.323 174.600 -0.027 0.000 1.031 215 S CA 0.298 58.469 58.200 -0.049 0.000 1.015 215 S CB 0.486 63.658 63.200 -0.046 0.000 0.981 215 S HN 0.884 nan 8.310 nan 0.000 0.547 216 G N 1.497 110.289 108.800 -0.013 0.000 2.255 216 G HA2 0.023 3.985 3.960 0.003 0.000 0.216 216 G HA3 0.023 3.985 3.960 0.003 0.000 0.216 216 G C -1.721 173.174 174.900 -0.009 0.000 1.307 216 G CA -0.948 44.148 45.100 -0.006 0.000 1.162 216 G HN 0.212 nan 8.290 nan 0.000 0.494 217 L N 1.879 123.090 121.223 -0.020 0.000 2.325 217 L HA 0.582 4.923 4.340 0.003 0.000 0.284 217 L C 1.433 178.268 176.870 -0.059 0.000 1.089 217 L CA -0.054 54.765 54.840 -0.036 0.000 0.836 217 L CB 0.568 42.606 42.059 -0.034 0.000 1.184 217 L HN 0.751 nan 8.230 nan 0.000 0.444 221 L N 1.384 122.493 121.223 -0.190 0.000 1.970 221 L HA -0.206 4.135 4.340 0.003 0.000 0.212 221 L C 2.219 178.980 176.870 -0.182 0.000 1.071 221 L CA 1.291 56.029 54.840 -0.170 0.000 0.751 221 L CB -0.508 41.492 42.059 -0.099 0.000 0.889 221 L HN 0.245 nan 8.230 nan 0.000 0.432 222 L N -0.330 120.807 121.223 -0.144 0.000 2.013 222 L HA -0.251 4.091 4.340 0.003 0.000 0.212 222 L C 2.656 179.425 176.870 -0.168 0.000 1.073 222 L CA 2.147 56.915 54.840 -0.121 0.000 0.753 222 L CB -1.246 40.762 42.059 -0.085 0.000 0.890 222 L HN 0.267 nan 8.230 nan 0.000 0.432 223 T N -1.502 112.907 114.554 -0.241 0.000 2.708 223 T HA -0.217 4.135 4.350 0.003 0.000 0.266 223 T C 1.855 176.273 174.700 -0.470 0.000 1.037 223 T CA 1.307 63.209 62.100 -0.329 0.000 1.146 223 T CB -0.154 68.485 68.868 -0.382 0.000 0.865 223 T HN 0.408 nan 8.240 nan 0.000 0.435 224 Q N 0.246 119.696 119.800 -0.584 0.000 2.124 224 Q HA -0.154 4.187 4.340 0.003 0.000 0.202 224 Q C 2.450 178.279 176.000 -0.286 0.000 0.977 224 Q CA 1.399 56.880 55.803 -0.538 0.000 0.850 224 Q CB -0.137 28.292 28.738 -0.516 0.000 0.901 224 Q HN 0.427 nan 8.270 nan 0.000 0.429 225 E N 0.802 120.876 120.200 -0.210 0.000 2.072 225 E HA -0.118 4.234 4.350 0.003 0.000 0.190 225 E C 1.744 178.293 176.600 -0.086 0.000 0.982 225 E CA 1.304 57.636 56.400 -0.113 0.000 0.803 225 E CB -0.217 29.439 29.700 -0.073 0.000 0.755 225 E HN 0.301 nan 8.360 nan 0.000 0.453 226 A N 0.737 123.492 122.820 -0.108 0.000 1.908 226 A HA -0.132 4.190 4.320 0.003 0.000 0.218 226 A C 2.283 179.801 177.584 -0.110 0.000 1.181 226 A CA 1.508 53.504 52.037 -0.069 0.000 0.627 226 A CB -0.804 18.149 19.000 -0.079 0.000 0.818 226 A HN 0.362 nan 8.150 nan 0.000 0.445 227 L N -0.796 120.303 121.223 -0.207 0.000 2.275 227 L HA -0.118 4.223 4.340 0.003 0.000 0.215 227 L C 2.522 179.306 176.870 -0.143 0.000 1.119 227 L CA 1.372 56.067 54.840 -0.242 0.000 0.790 227 L CB -0.672 41.166 42.059 -0.369 0.000 0.919 227 L HN 0.331 nan 8.230 nan 0.000 0.443 228 T N -0.864 113.621 114.554 -0.114 0.000 2.896 228 T HA -0.060 4.291 4.350 0.003 0.000 0.263 228 T C 1.181 175.826 174.700 -0.092 0.000 1.050 228 T CA 0.857 62.907 62.100 -0.083 0.000 1.140 228 T CB -0.028 68.802 68.868 -0.065 0.000 0.877 228 T HN 0.471 nan 8.240 nan 0.000 0.457 229 S N 0.670 116.318 115.700 -0.086 0.000 2.617 229 S HA 0.270 4.742 4.470 0.003 0.000 0.269 229 S C 0.963 175.407 174.600 -0.260 0.000 1.292 229 S CA -0.706 57.393 58.200 -0.169 0.000 1.010 229 S CB 1.292 64.523 63.200 0.053 0.000 0.944 229 S HN 0.274 nan 8.310 nan 0.000 0.536 230 K N 0.454 120.524 120.400 -0.551 0.000 2.098 230 K HA 0.123 4.444 4.320 0.003 0.000 0.203 230 K C -0.147 176.288 176.600 -0.276 0.000 1.051 230 K CA 0.337 56.381 56.287 -0.405 0.000 0.957 230 K CB -0.407 31.828 32.500 -0.441 0.000 0.738 230 K HN 0.662 nan 8.250 nan 0.000 0.447 231 F N 2.567 122.528 119.950 0.018 0.000 2.604 231 F HA -0.077 4.452 4.527 0.003 0.000 0.390 231 F C 0.650 176.470 175.800 0.032 0.000 1.053 231 F CA -0.090 57.926 58.000 0.028 0.000 1.256 231 F CB -0.147 38.868 39.000 0.025 0.000 0.996 231 F HN 0.059 nan 8.300 nan 0.000 0.564 232 N N 3.325 122.151 118.700 0.210 0.000 2.572 232 N HA 0.190 4.931 4.740 0.003 0.000 0.287 232 N C -0.172 175.429 175.510 0.151 0.000 1.136 232 N CA -0.493 52.646 53.050 0.147 0.000 0.900 232 N CB 1.247 39.797 38.487 0.106 0.000 1.484 232 N HN 0.442 nan 8.380 nan 0.000 0.526 233 L N 2.693 123.994 121.223 0.130 0.000 2.465 233 L HA 0.188 4.529 4.340 0.003 0.000 0.224 233 L C 1.160 178.123 176.870 0.155 0.000 1.145 233 L CA 0.829 55.755 54.840 0.144 0.000 0.834 233 L CB -0.213 41.889 42.059 0.072 0.000 0.944 233 L HN 0.607 nan 8.230 nan 0.000 0.451 234 L N 0.429 121.723 121.223 0.120 0.000 2.650 234 L HA 0.062 4.404 4.340 0.003 0.000 0.239 234 L C 0.537 177.529 176.870 0.203 0.000 1.412 234 L CA -0.214 54.714 54.840 0.148 0.000 1.219 234 L CB -1.519 40.605 42.059 0.108 0.000 1.534 234 L HN 0.277 nan 8.230 nan 0.000 0.430 235 T N -4.012 110.715 114.554 0.287 0.000 2.927 235 T HA 0.782 5.134 4.350 0.003 0.000 0.286 235 T C 0.908 175.816 174.700 0.348 0.000 1.040 235 T CA -0.058 62.204 62.100 0.269 0.000 1.010 235 T CB 2.381 71.388 68.868 0.232 0.000 1.177 235 T HN 0.371 nan 8.240 nan 0.000 0.546 236 G N 1.352 110.295 108.800 0.238 0.000 2.620 236 G HA2 -0.365 3.597 3.960 0.003 0.000 0.315 236 G HA3 -0.365 3.597 3.960 0.003 0.000 0.315 236 G C 1.261 176.212 174.900 0.085 0.000 1.179 236 G CA 0.735 45.956 45.100 0.201 0.000 0.971 236 G HN 1.213 nan 8.290 nan 0.000 0.544 237 S N 0.546 116.244 115.700 -0.002 0.000 2.507 237 S HA 0.141 4.613 4.470 0.003 0.000 0.235 237 S C 1.408 175.653 174.600 -0.591 0.000 0.988 237 S CA 1.852 59.826 58.200 -0.376 0.000 0.944 237 S CB -0.207 62.603 63.200 -0.651 0.000 0.762 237 S HN 0.438 nan 8.310 nan 0.000 0.526 238 F N 0.939 120.862 119.950 -0.045 0.000 2.683 238 F HA 0.383 4.911 4.527 0.002 0.000 0.306 238 F C 0.855 176.648 175.800 -0.012 0.000 1.102 238 F CA -0.529 57.430 58.000 -0.068 0.000 1.244 238 F CB 0.216 39.118 39.000 -0.163 0.000 1.029 238 F HN -0.082 nan 8.300 nan 0.000 0.545 239 K N 0.000 120.470 120.400 0.117 0.000 2.780 239 K HA 0.000 4.322 4.320 0.003 0.000 0.191 239 K CA 0.000 56.342 56.287 0.092 0.000 0.838 239 K CB 0.000 32.546 32.500 0.076 0.000 1.064 239 K HN 0.000 nan 8.250 nan 0.000 0.543