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 1d0e_1_A DATA FIRST_RESID 20 DATA SEQUENCE GSHMTWLSDF PQAWAETGGM GLAVRQAPLI IPLKATSTPV SIKQYPMSQE DATA SEQUENCE ARLGIKPHIQ RLLDQGILVP CQSPWNTPLL PVKKPGTNDY RPVQDLREVN DATA SEQUENCE KRVEDIHPTV PNPYNLLSGL PPSHQWYTVL DLKDAFFCLR LHPTSQPLFA DATA SEQUENCE FEWRDPEMGI SGQLTWTRLP QGFKNSPTLF DEALHRDLAD FRIQHPDLIL DATA SEQUENCE LQYVDDLLLA ATSELDCQQG TRALLQTLGN LGYRASAKKA QICQKQVKYL DATA SEQUENCE GYLLKEGQR 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 20 G HA2 0.000 nan 3.960 nan 0.000 0.244 20 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 20 G C 0.000 174.988 174.900 0.147 0.000 0.946 20 G CA 0.000 45.174 45.100 0.124 0.000 0.502 21 S N -0.708 115.076 115.700 0.140 0.000 2.593 21 S HA 0.547 5.018 4.470 0.000 0.000 0.297 21 S C 0.700 175.444 174.600 0.241 0.000 1.112 21 S CA 0.277 58.572 58.200 0.158 0.000 1.043 21 S CB 2.219 65.483 63.200 0.106 0.000 1.054 21 S HN 0.472 nan 8.310 nan 0.000 0.516 22 H N 1.695 120.858 119.070 0.155 0.000 2.421 22 H HA 0.034 4.590 4.556 0.000 0.000 0.298 22 H C 1.453 176.889 175.328 0.180 0.000 1.087 22 H CA 2.242 58.390 56.048 0.167 0.000 1.330 22 H CB -0.114 29.665 29.762 0.028 0.000 1.388 22 H HN 0.597 nan 8.280 nan 0.000 0.526 23 M N -0.484 119.263 119.600 0.245 0.000 2.460 23 M HA -0.094 4.386 4.480 0.000 0.000 0.263 23 M C 2.369 178.763 176.300 0.156 0.000 1.071 23 M CA 1.456 56.859 55.300 0.172 0.000 1.096 23 M CB -0.219 32.444 32.600 0.106 0.000 1.408 23 M HN 0.433 nan 8.290 nan 0.000 0.463 24 T N -2.927 111.706 114.554 0.131 0.000 2.777 24 T HA -0.173 4.177 4.350 0.000 0.000 0.266 24 T C 1.674 176.407 174.700 0.055 0.000 1.040 24 T CA 0.953 63.062 62.100 0.016 0.000 1.141 24 T CB -0.785 68.022 68.868 -0.101 0.000 0.868 24 T HN 0.516 nan 8.240 nan 0.000 0.444 25 W N 0.594 122.004 121.300 0.184 0.000 2.388 25 W HA 0.229 4.889 4.660 0.000 0.000 0.294 25 W C 2.422 179.314 176.519 0.622 0.000 1.212 25 W CA -0.247 57.324 57.345 0.376 0.000 1.271 25 W CB -0.419 29.229 29.460 0.312 0.000 1.126 25 W HN 0.137 nan 8.180 nan 0.000 0.535 26 L N 0.757 122.376 121.223 0.659 0.000 2.027 26 L HA -0.180 4.160 4.340 0.000 0.000 0.206 26 L C 2.485 179.627 176.870 0.454 0.000 1.074 26 L CA 2.679 57.862 54.840 0.571 0.000 0.745 26 L CB -1.584 40.584 42.059 0.182 0.000 0.898 26 L HN 0.096 nan 8.230 nan 0.000 0.433 27 S N -1.332 114.514 115.700 0.243 0.000 2.383 27 S HA -0.154 4.316 4.470 0.000 0.000 0.227 27 S C 1.501 176.109 174.600 0.013 0.000 1.026 27 S CA 1.089 59.357 58.200 0.113 0.000 0.981 27 S CB -0.490 62.739 63.200 0.048 0.000 0.818 27 S HN 0.374 nan 8.310 nan 0.000 0.472 28 D N 0.379 120.741 120.400 -0.062 0.000 2.363 28 D HA 0.192 4.832 4.640 0.000 0.000 0.226 28 D C -0.608 175.148 176.300 -0.907 0.000 1.020 28 D CA 0.567 54.300 54.000 -0.446 0.000 0.892 28 D CB -0.075 40.394 40.800 -0.552 0.000 0.900 28 D HN 0.486 nan 8.370 nan 0.000 0.531 29 F N -1.622 118.398 119.950 0.117 0.000 2.599 29 F HA 0.259 4.786 4.527 0.000 0.000 0.367 29 F C -2.026 173.798 175.800 0.039 0.000 1.517 29 F CA -1.440 56.572 58.000 0.020 0.000 1.090 29 F CB 1.547 40.489 39.000 -0.098 0.000 1.758 29 F HN -0.187 nan 8.300 nan 0.000 0.550 30 P HA -0.167 nan 4.420 nan 0.000 0.221 30 P C 1.808 179.207 177.300 0.166 0.000 1.150 30 P CA 1.025 64.265 63.100 0.234 0.000 0.800 30 P CB 0.360 32.151 31.700 0.152 0.000 0.787 31 Q N 0.304 120.170 119.800 0.110 0.000 2.124 31 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 31 Q C 1.949 177.977 176.000 0.046 0.000 0.977 31 Q CA 2.136 57.983 55.803 0.074 0.000 0.850 31 Q CB -1.136 27.640 28.738 0.064 0.000 0.901 31 Q HN 0.128 nan 8.270 nan 0.000 0.429 32 A N -0.598 122.208 122.820 -0.024 0.000 1.855 32 A HA -0.005 4.315 4.320 0.000 0.000 0.213 32 A C 0.357 177.909 177.584 -0.053 0.000 1.195 32 A CA 0.322 52.267 52.037 -0.153 0.000 0.610 32 A CB -0.885 17.852 19.000 -0.438 0.000 0.837 32 A HN 0.498 nan 8.150 nan 0.000 0.444 33 W N -0.692 120.678 121.300 0.116 0.000 2.257 33 W HA 0.332 4.992 4.660 0.000 0.000 0.337 33 W C 1.440 178.008 176.519 0.081 0.000 1.321 33 W CA -0.370 57.035 57.345 0.100 0.000 1.267 33 W CB 0.672 30.207 29.460 0.126 0.000 1.187 33 W HN 0.398 nan 8.180 nan 0.000 0.565 34 A N 2.518 125.557 122.820 0.364 0.000 1.898 34 A HA -0.198 4.122 4.320 0.000 0.000 0.216 34 A C 1.783 179.468 177.584 0.168 0.000 1.181 34 A CA 1.632 53.796 52.037 0.212 0.000 0.620 34 A CB -0.411 18.690 19.000 0.168 0.000 0.819 34 A HN 0.716 nan 8.150 nan 0.000 0.442 35 E N 0.040 120.334 120.200 0.158 0.000 2.049 35 E HA -0.107 4.243 4.350 0.000 0.000 0.198 35 E C 1.063 177.726 176.600 0.106 0.000 1.007 35 E CA 1.721 58.176 56.400 0.091 0.000 0.809 35 E CB -0.274 29.443 29.700 0.027 0.000 0.749 35 E HN 0.678 nan 8.360 nan 0.000 0.450 36 T N -2.829 111.825 114.554 0.166 0.000 3.331 36 T HA 0.660 5.010 4.350 0.000 0.000 0.381 36 T C 0.386 175.198 174.700 0.188 0.000 1.656 36 T CA -0.242 61.951 62.100 0.156 0.000 1.453 36 T CB 0.812 69.777 68.868 0.163 0.000 1.066 36 T HN 0.175 nan 8.240 nan 0.000 0.655 37 G N 0.227 109.112 108.800 0.142 0.000 4.719 37 G HA2 0.504 4.464 3.960 0.000 0.000 0.220 37 G HA3 0.504 4.464 3.960 0.000 0.000 0.220 37 G C 0.587 175.541 174.900 0.090 0.000 0.663 37 G CA 0.147 45.322 45.100 0.125 0.000 0.969 37 G HN 1.532 nan 8.290 nan 0.000 0.716 38 G N 0.275 109.123 108.800 0.079 0.000 2.846 38 G HA2 -0.055 3.905 3.960 0.000 0.000 0.660 38 G HA3 -0.055 3.905 3.960 0.000 0.000 0.660 38 G C 0.167 175.105 174.900 0.063 0.000 1.464 38 G CA -0.129 45.005 45.100 0.057 0.000 0.891 38 G HN 0.685 nan 8.290 nan 0.000 0.552 39 M N 1.417 121.046 119.600 0.048 0.000 2.219 39 M HA 0.402 4.882 4.480 0.000 0.000 0.353 39 M C 1.465 177.799 176.300 0.057 0.000 1.304 39 M CA 0.538 55.873 55.300 0.059 0.000 1.115 39 M CB 0.550 33.173 32.600 0.039 0.000 1.664 39 M HN 0.958 nan 8.290 nan 0.000 0.459 40 G N 2.648 111.496 108.800 0.079 0.000 2.667 40 G HA2 0.499 4.460 3.960 0.000 0.000 0.250 40 G HA3 0.499 4.460 3.960 0.000 0.000 0.250 40 G C -1.075 173.846 174.900 0.034 0.000 1.212 40 G CA -0.559 44.573 45.100 0.053 0.000 0.874 40 G HN 0.747 nan 8.290 nan 0.000 0.561 41 L N 0.178 121.374 121.223 -0.045 0.000 2.849 41 L HA 0.515 4.856 4.340 0.000 0.000 0.256 41 L C 0.209 176.973 176.870 -0.176 0.000 0.951 41 L CA -0.904 53.906 54.840 -0.051 0.000 1.003 41 L CB 1.064 43.112 42.059 -0.018 0.000 1.408 41 L HN 0.776 nan 8.230 nan 0.000 0.463 42 A N 3.775 126.451 122.820 -0.241 0.000 2.507 42 A HA 0.297 4.617 4.320 0.000 0.000 0.281 42 A C 1.168 178.654 177.584 -0.164 0.000 1.154 42 A CA 0.442 52.256 52.037 -0.371 0.000 0.828 42 A CB 0.047 18.916 19.000 -0.218 0.000 1.069 42 A HN 0.990 nan 8.150 nan 0.000 0.522 43 V N 1.482 121.303 119.914 -0.156 0.000 2.488 43 V HA -0.051 4.070 4.120 0.000 0.000 0.246 43 V C 1.905 177.976 176.094 -0.039 0.000 1.046 43 V CA 1.435 63.691 62.300 -0.073 0.000 1.053 43 V CB -0.676 31.111 31.823 -0.060 0.000 0.679 43 V HN 0.783 nan 8.190 nan 0.000 0.458 44 R N 0.141 120.619 120.500 -0.037 0.000 2.307 44 R HA 0.135 4.475 4.340 0.000 0.000 0.199 44 R C 0.251 176.556 176.300 0.009 0.000 1.000 44 R CA 0.222 56.320 56.100 -0.003 0.000 1.023 44 R CB -0.034 30.274 30.300 0.012 0.000 0.908 44 R HN 0.568 nan 8.270 nan 0.000 0.473 45 Q N 0.248 120.050 119.800 0.003 0.000 2.331 45 Q HA 0.330 4.670 4.340 0.000 0.000 0.257 45 Q C -0.478 175.540 176.000 0.030 0.000 0.957 45 Q CA -0.317 55.501 55.803 0.024 0.000 0.923 45 Q CB 1.676 30.436 28.738 0.038 0.000 1.212 45 Q HN 0.083 nan 8.270 nan 0.000 0.443 46 A N 4.998 127.841 122.820 0.038 0.000 2.406 46 A HA 0.442 4.762 4.320 0.000 0.000 0.243 46 A C -1.958 175.666 177.584 0.066 0.000 1.082 46 A CA -0.877 51.190 52.037 0.050 0.000 0.786 46 A CB -0.474 18.556 19.000 0.051 0.000 1.029 46 A HN 0.444 nan 8.150 nan 0.000 0.495 47 P HA 0.197 nan 4.420 nan 0.000 0.267 47 P C -0.803 176.569 177.300 0.120 0.000 1.200 47 P CA 0.232 63.401 63.100 0.115 0.000 0.772 47 P CB 0.335 32.135 31.700 0.166 0.000 0.855 48 L N 3.203 124.483 121.223 0.095 0.000 2.307 48 L HA 0.373 4.713 4.340 0.000 0.000 0.282 48 L C 0.164 177.079 176.870 0.074 0.000 1.051 48 L CA -0.773 54.107 54.840 0.066 0.000 0.804 48 L CB 0.773 42.858 42.059 0.042 0.000 1.197 48 L HN 0.241 nan 8.230 nan 0.000 0.431 49 I N 3.771 124.356 120.570 0.026 0.000 2.577 49 I HA 0.283 4.453 4.170 0.000 0.000 0.305 49 I C -0.122 176.011 176.117 0.027 0.000 0.986 49 I CA -0.182 61.118 61.300 -0.001 0.000 1.189 49 I CB 1.493 39.440 38.000 -0.087 0.000 1.355 49 I HN 0.255 nan 8.210 nan 0.000 0.476 50 I N 5.854 126.441 120.570 0.029 0.000 2.555 50 I HA 0.304 4.474 4.170 0.000 0.000 0.275 50 I C -2.242 173.897 176.117 0.036 0.000 1.082 50 I CA -2.365 58.971 61.300 0.059 0.000 1.167 50 I CB 0.059 38.091 38.000 0.055 0.000 1.312 50 I HN 0.254 nan 8.210 nan 0.000 0.493 51 P HA 0.133 nan 4.420 nan 0.000 0.261 51 P C -0.033 177.294 177.300 0.045 0.000 1.183 51 P CA 0.319 63.438 63.100 0.033 0.000 0.761 51 P CB 0.671 32.392 31.700 0.034 0.000 0.785 52 L N 2.789 124.035 121.223 0.039 0.000 2.431 52 L HA 0.358 4.698 4.340 0.000 0.000 0.260 52 L C 0.995 177.903 176.870 0.063 0.000 1.098 52 L CA -1.040 53.836 54.840 0.060 0.000 0.800 52 L CB 0.568 42.677 42.059 0.083 0.000 1.210 52 L HN 0.259 nan 8.230 nan 0.000 0.465 53 K N 0.346 120.790 120.400 0.074 0.000 2.436 53 K HA 0.082 4.402 4.320 0.000 0.000 0.275 53 K C 1.004 177.637 176.600 0.054 0.000 0.999 53 K CA 0.251 56.572 56.287 0.058 0.000 0.980 53 K CB 0.798 33.334 32.500 0.059 0.000 0.919 53 K HN 0.710 nan 8.250 nan 0.000 0.484 54 A N 2.228 125.072 122.820 0.040 0.000 2.067 54 A HA -0.229 4.091 4.320 0.000 0.000 0.224 54 A C 1.561 179.168 177.584 0.038 0.000 1.172 54 A CA 2.510 54.568 52.037 0.035 0.000 0.662 54 A CB -0.742 18.273 19.000 0.025 0.000 0.814 54 A HN 0.863 nan 8.150 nan 0.000 0.468 55 T N -4.191 110.387 114.554 0.041 0.000 3.209 55 T HA 0.382 4.732 4.350 0.000 0.000 0.295 55 T C 0.322 175.050 174.700 0.046 0.000 0.977 55 T CA 0.308 62.431 62.100 0.038 0.000 0.922 55 T CB -0.029 68.854 68.868 0.025 0.000 1.152 55 T HN 0.146 nan 8.240 nan 0.000 0.527 56 S N 2.108 117.852 115.700 0.072 0.000 2.576 56 S HA 0.489 4.960 4.470 0.000 0.000 0.272 56 S C 0.160 174.812 174.600 0.088 0.000 1.352 56 S CA -0.080 58.175 58.200 0.092 0.000 1.021 56 S CB 0.737 64.038 63.200 0.169 0.000 0.887 56 S HN 0.483 nan 8.310 nan 0.000 0.542 57 T N 2.973 117.535 114.554 0.014 0.000 2.909 57 T HA 0.449 4.799 4.350 0.000 0.000 0.299 57 T C -2.763 171.732 174.700 -0.341 0.000 1.073 57 T CA -1.173 60.891 62.100 -0.059 0.000 0.999 57 T CB 1.642 70.465 68.868 -0.075 0.000 1.098 57 T HN 0.230 nan 8.240 nan 0.000 0.477 58 P HA 0.144 nan 4.420 nan 0.000 0.263 58 P C -1.189 175.518 177.300 -0.987 0.000 1.175 58 P CA -0.130 62.133 63.100 -1.396 0.000 0.761 58 P CB 0.417 31.642 31.700 -0.791 0.000 0.794 59 V N 3.205 122.421 119.914 -1.164 0.000 2.483 59 V HA 0.425 4.545 4.120 0.000 0.000 0.297 59 V C -0.449 175.446 176.094 -0.331 0.000 1.027 59 V CA -0.327 61.657 62.300 -0.527 0.000 0.855 59 V CB 1.754 33.359 31.823 -0.364 0.000 0.995 59 V HN 0.463 nan 8.190 nan 0.000 0.424 60 S N 8.393 123.982 115.700 -0.185 0.000 2.512 60 S HA 0.506 4.977 4.470 0.000 0.000 0.291 60 S C -0.205 174.387 174.600 -0.012 0.000 1.151 60 S CA -0.772 57.389 58.200 -0.065 0.000 1.120 60 S CB -0.284 62.888 63.200 -0.048 0.000 1.029 60 S HN 0.619 nan 8.310 nan 0.000 0.485 61 I N 4.149 124.731 120.570 0.021 0.000 2.696 61 I HA 0.308 4.479 4.170 0.000 0.000 0.284 61 I C 0.734 176.876 176.117 0.041 0.000 1.129 61 I CA -0.235 61.090 61.300 0.042 0.000 1.410 61 I CB 0.388 38.423 38.000 0.060 0.000 1.399 61 I HN 0.440 nan 8.210 nan 0.000 0.579 62 K N 3.478 123.911 120.400 0.054 0.000 2.110 62 K HA 0.259 4.579 4.320 0.000 0.000 0.263 62 K C -0.240 176.350 176.600 -0.018 0.000 0.975 62 K CA -0.931 55.383 56.287 0.045 0.000 0.895 62 K CB 0.872 33.417 32.500 0.074 0.000 1.060 62 K HN 0.377 nan 8.250 nan 0.000 0.448 63 Q N 2.355 122.143 119.800 -0.021 0.000 2.296 63 Q HA 0.063 4.403 4.340 0.000 0.000 0.263 63 Q C -1.102 174.904 176.000 0.008 0.000 1.026 63 Q CA 0.095 55.845 55.803 -0.088 0.000 0.912 63 Q CB 0.003 28.749 28.738 0.014 0.000 1.198 63 Q HN 0.208 nan 8.270 nan 0.000 0.407 64 Y N 4.783 125.127 120.300 0.073 0.000 2.717 64 Y HA 0.143 4.694 4.550 0.001 0.000 0.330 64 Y C -1.661 174.271 175.900 0.052 0.000 1.217 64 Y CA -2.412 55.721 58.100 0.055 0.000 1.506 64 Y CB -0.678 37.814 38.460 0.053 0.000 1.268 64 Y HN 0.621 nan 8.280 nan 0.000 0.561 65 P HA -0.072 nan 4.420 nan 0.000 0.257 65 P C -0.320 177.048 177.300 0.113 0.000 1.162 65 P CA 0.488 63.654 63.100 0.110 0.000 0.762 65 P CB 0.236 31.986 31.700 0.083 0.000 0.753 66 M N 3.412 123.061 119.600 0.081 0.000 2.227 66 M HA 0.298 4.778 4.480 0.000 0.000 0.335 66 M C -0.176 176.157 176.300 0.054 0.000 1.053 66 M CA -0.536 54.815 55.300 0.085 0.000 0.973 66 M CB 1.175 33.827 32.600 0.086 0.000 1.623 66 M HN 0.295 nan 8.290 nan 0.000 0.434 67 S N 3.689 119.432 115.700 0.071 0.000 2.465 67 S HA 0.087 4.557 4.470 0.000 0.000 0.280 67 S C 0.861 175.477 174.600 0.027 0.000 1.232 67 S CA -0.220 58.008 58.200 0.047 0.000 1.066 67 S CB 0.993 64.229 63.200 0.061 0.000 0.929 67 S HN 0.903 nan 8.310 nan 0.000 0.494 68 Q N 3.481 123.279 119.800 -0.003 0.000 2.224 68 Q HA -0.308 4.033 4.340 0.000 0.000 0.213 68 Q C 1.284 177.269 176.000 -0.027 0.000 0.998 68 Q CA 2.552 58.341 55.803 -0.023 0.000 0.895 68 Q CB -0.934 27.784 28.738 -0.033 0.000 0.926 68 Q HN 0.876 nan 8.270 nan 0.000 0.417 69 E N 0.459 120.642 120.200 -0.028 0.000 2.171 69 E HA -0.206 4.144 4.350 0.000 0.000 0.197 69 E C 1.805 178.307 176.600 -0.164 0.000 0.997 69 E CA 1.573 57.931 56.400 -0.069 0.000 0.810 69 E CB -0.240 29.439 29.700 -0.036 0.000 0.738 69 E HN 0.626 nan 8.360 nan 0.000 0.467 70 A N 0.250 123.022 122.820 -0.080 0.000 2.063 70 A HA 0.093 4.413 4.320 0.000 0.000 0.211 70 A C 1.937 179.557 177.584 0.060 0.000 1.177 70 A CA 0.244 52.226 52.037 -0.092 0.000 0.759 70 A CB -0.003 19.203 19.000 0.343 0.000 0.857 70 A HN 0.027 nan 8.150 nan 0.000 0.468 71 R N 0.382 120.930 120.500 0.079 0.000 2.075 71 R HA -0.162 4.178 4.340 0.000 0.000 0.230 71 R C 1.909 178.331 176.300 0.203 0.000 1.140 71 R CA 2.139 58.325 56.100 0.143 0.000 0.928 71 R CB -0.565 29.732 30.300 -0.006 0.000 0.834 71 R HN 0.503 nan 8.270 nan 0.000 0.429 72 L N -1.197 120.084 121.223 0.096 0.000 2.549 72 L HA 0.175 4.515 4.340 0.000 0.000 0.230 72 L C 1.930 178.841 176.870 0.068 0.000 1.162 72 L CA 1.759 56.663 54.840 0.108 0.000 0.834 72 L CB -0.872 41.212 42.059 0.041 0.000 0.947 72 L HN 0.195 nan 8.230 nan 0.000 0.452 73 G N 0.938 109.733 108.800 -0.008 0.000 2.572 73 G HA2 0.048 4.008 3.960 0.000 0.000 0.216 73 G HA3 0.048 4.008 3.960 0.000 0.000 0.216 73 G C 1.410 176.409 174.900 0.165 0.000 1.133 73 G CA 0.837 45.882 45.100 -0.092 0.000 0.791 73 G HN 0.653 nan 8.290 nan 0.000 0.538 74 I N -2.627 118.094 120.570 0.253 0.000 4.227 74 I HA 0.383 4.553 4.170 0.000 0.000 0.334 74 I C 2.000 178.286 176.117 0.282 0.000 1.341 74 I CA -0.086 61.413 61.300 0.331 0.000 1.123 74 I CB 0.328 38.508 38.000 0.300 0.000 1.097 74 I HN -0.052 nan 8.210 nan 0.000 0.399 75 K N 2.418 123.002 120.400 0.305 0.000 2.103 75 K HA -0.078 4.243 4.320 0.000 0.000 0.207 75 K C -0.604 176.047 176.600 0.086 0.000 1.048 75 K CA 1.867 58.319 56.287 0.275 0.000 0.930 75 K CB -0.715 32.013 32.500 0.379 0.000 0.716 75 K HN 0.241 nan 8.250 nan 0.000 0.444 76 P HA -0.147 nan 4.420 nan 0.000 0.220 76 P C 0.730 177.978 177.300 -0.087 0.000 1.148 76 P CA 1.057 64.138 63.100 -0.031 0.000 0.803 76 P CB 0.015 31.675 31.700 -0.068 0.000 0.782 77 H N -0.835 118.217 119.070 -0.030 0.000 2.299 77 H HA -0.052 4.504 4.556 0.000 0.000 0.302 77 H C 1.898 177.147 175.328 -0.131 0.000 1.078 77 H CA 1.153 57.173 56.048 -0.046 0.000 1.323 77 H CB -0.549 29.207 29.762 -0.010 0.000 1.381 77 H HN 0.031 nan 8.280 nan 0.000 0.498 78 I N 1.160 121.661 120.570 -0.115 0.000 2.361 78 I HA -0.213 3.957 4.170 0.000 0.000 0.251 78 I C 2.465 178.424 176.117 -0.263 0.000 1.133 78 I CA 1.001 62.099 61.300 -0.336 0.000 1.413 78 I CB -0.809 36.687 38.000 -0.840 0.000 1.073 78 I HN 0.225 nan 8.210 nan 0.000 0.424 79 Q N 1.494 121.193 119.800 -0.168 0.000 1.967 79 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 79 Q C 2.371 178.306 176.000 -0.109 0.000 0.985 79 Q CA 2.000 57.735 55.803 -0.113 0.000 0.839 79 Q CB -0.299 28.405 28.738 -0.057 0.000 0.906 79 Q HN 0.538 nan 8.270 nan 0.000 0.423 80 R N -0.339 120.103 120.500 -0.097 0.000 2.139 80 R HA -0.147 4.193 4.340 0.000 0.000 0.243 80 R C 1.648 177.875 176.300 -0.121 0.000 1.145 80 R CA 1.524 57.570 56.100 -0.091 0.000 0.976 80 R CB -0.555 29.698 30.300 -0.078 0.000 0.866 80 R HN 0.231 nan 8.270 nan 0.000 0.449 81 L N 0.675 121.805 121.223 -0.156 0.000 2.131 81 L HA -0.015 4.326 4.340 0.000 0.000 0.206 81 L C 2.461 179.201 176.870 -0.217 0.000 1.087 81 L CA 1.033 55.738 54.840 -0.225 0.000 0.767 81 L CB -1.151 40.748 42.059 -0.267 0.000 0.917 81 L HN 0.332 nan 8.230 nan 0.000 0.441 82 L N -0.046 121.058 121.223 -0.200 0.000 2.056 82 L HA -0.204 4.136 4.340 0.000 0.000 0.207 82 L C 2.133 178.929 176.870 -0.125 0.000 1.078 82 L CA 1.728 56.462 54.840 -0.176 0.000 0.749 82 L CB -0.618 41.341 42.059 -0.167 0.000 0.901 82 L HN 0.256 nan 8.230 nan 0.000 0.433 83 D N -0.545 119.792 120.400 -0.105 0.000 2.117 83 D HA -0.180 4.460 4.640 0.000 0.000 0.197 83 D C 2.135 178.390 176.300 -0.075 0.000 0.987 83 D CA 0.848 54.802 54.000 -0.076 0.000 0.829 83 D CB 0.028 40.791 40.800 -0.062 0.000 0.961 83 D HN 0.287 nan 8.370 nan 0.000 0.460 84 Q N -0.352 119.391 119.800 -0.094 0.000 2.488 84 Q HA 0.054 4.394 4.340 0.000 0.000 0.211 84 Q C 1.265 177.213 176.000 -0.086 0.000 0.967 84 Q CA 0.799 56.550 55.803 -0.087 0.000 0.926 84 Q CB 0.101 28.772 28.738 -0.112 0.000 0.992 84 Q HN 0.406 nan 8.270 nan 0.000 0.506 85 G N 0.911 109.653 108.800 -0.098 0.000 2.153 85 G HA2 -0.276 3.684 3.960 0.000 0.000 0.252 85 G HA3 -0.276 3.684 3.960 0.000 0.000 0.252 85 G C 0.785 175.630 174.900 -0.092 0.000 0.994 85 G CA 0.556 45.604 45.100 -0.087 0.000 0.698 85 G HN 0.450 nan 8.290 nan 0.000 0.521 86 I N -0.647 119.842 120.570 -0.134 0.000 3.030 86 I HA 0.252 4.422 4.170 0.000 0.000 0.270 86 I C 1.074 177.109 176.117 -0.137 0.000 1.211 86 I CA 0.700 61.925 61.300 -0.126 0.000 1.479 86 I CB 0.077 37.899 38.000 -0.296 0.000 1.105 86 I HN 0.106 nan 8.210 nan 0.000 0.447 87 L N 1.969 123.052 121.223 -0.233 0.000 2.356 87 L HA 0.522 4.862 4.340 0.000 0.000 0.277 87 L C -0.782 175.945 176.870 -0.238 0.000 0.996 87 L CA -0.709 53.928 54.840 -0.339 0.000 0.822 87 L CB 2.140 43.934 42.059 -0.442 0.000 1.256 87 L HN -0.170 nan 8.230 nan 0.000 0.413 88 V N 1.362 121.148 119.914 -0.213 0.000 3.007 88 V HA 0.688 4.808 4.120 0.000 0.000 0.311 88 V C -2.764 173.239 176.094 -0.152 0.000 1.120 88 V CA -2.615 59.595 62.300 -0.150 0.000 0.980 88 V CB 1.868 33.634 31.823 -0.096 0.000 1.033 88 V HN 0.434 nan 8.190 nan 0.000 0.429 89 P HA 0.468 nan 4.420 nan 0.000 0.269 89 P C -0.279 176.977 177.300 -0.074 0.000 1.217 89 P CA 0.261 63.304 63.100 -0.093 0.000 0.783 89 P CB 0.326 31.991 31.700 -0.058 0.000 0.898 90 C N -0.581 118.683 119.300 -0.061 0.000 3.132 90 C HA 0.640 5.100 4.460 0.000 0.000 0.336 90 C C -2.112 172.867 174.990 -0.017 0.000 1.387 90 C CA -0.755 58.244 59.018 -0.031 0.000 1.202 90 C CB 0.692 28.417 27.740 -0.024 0.000 1.451 90 C HN 0.717 nan 8.230 nan 0.000 0.433 91 Q N 0.923 120.728 119.800 0.009 0.000 2.567 91 Q HA 0.652 4.992 4.340 0.000 0.000 0.233 91 Q C -0.926 175.107 176.000 0.055 0.000 0.833 91 Q CA 0.086 55.904 55.803 0.025 0.000 0.844 91 Q CB 1.348 30.096 28.738 0.017 0.000 1.423 91 Q HN 1.879 nan 8.270 nan 0.000 0.442 92 S N 1.075 116.829 115.700 0.089 0.000 2.638 92 S HA 0.711 5.181 4.470 0.000 0.000 0.302 92 S C -2.275 172.425 174.600 0.167 0.000 1.096 92 S CA -1.452 56.841 58.200 0.154 0.000 0.953 92 S CB 1.636 64.965 63.200 0.215 0.000 1.107 92 S HN 0.448 nan 8.310 nan 0.000 0.503 93 P HA 0.180 nan 4.420 nan 0.000 0.237 93 P C -0.723 176.560 177.300 -0.029 0.000 1.178 93 P CA 0.312 63.441 63.100 0.048 0.000 0.766 93 P CB 0.003 31.698 31.700 -0.008 0.000 0.876 94 W N 0.408 121.715 121.300 0.010 0.000 2.332 94 W HA 0.507 5.167 4.660 0.000 0.000 0.351 94 W C 0.462 177.001 176.519 0.034 0.000 1.195 94 W CA 0.238 57.590 57.345 0.010 0.000 1.334 94 W CB 0.225 29.678 29.460 -0.013 0.000 1.206 94 W HN -0.252 nan 8.180 nan 0.000 0.637 95 N N -0.411 118.455 118.700 0.277 0.000 3.134 95 N HA 0.318 5.059 4.740 0.000 0.000 0.235 95 N C -1.556 174.074 175.510 0.199 0.000 1.092 95 N CA -0.358 52.821 53.050 0.216 0.000 1.038 95 N CB 0.879 39.444 38.487 0.129 0.000 1.684 95 N HN 0.369 nan 8.380 nan 0.000 0.551 96 T N -0.127 114.567 114.554 0.233 0.000 2.906 96 T HA 0.747 5.097 4.350 0.000 0.000 0.295 96 T C -3.055 171.722 174.700 0.128 0.000 1.075 96 T CA -1.879 60.326 62.100 0.175 0.000 1.005 96 T CB 2.100 71.094 68.868 0.209 0.000 1.136 96 T HN 0.191 nan 8.240 nan 0.000 0.498 97 P HA 0.308 nan 4.420 nan 0.000 0.279 97 P C -0.825 176.438 177.300 -0.062 0.000 1.239 97 P CA -0.795 62.206 63.100 -0.164 0.000 0.789 97 P CB 0.451 31.807 31.700 -0.574 0.000 0.933 98 L N 4.500 125.708 121.223 -0.025 0.000 2.264 98 L HA 0.355 4.696 4.340 0.000 0.000 0.289 98 L C -0.357 176.516 176.870 0.005 0.000 1.044 98 L CA -0.267 54.566 54.840 -0.011 0.000 0.807 98 L CB 0.238 42.336 42.059 0.066 0.000 1.192 98 L HN 0.341 nan 8.230 nan 0.000 0.425 99 L N 7.516 128.748 121.223 0.015 0.000 2.277 99 L HA 0.364 4.704 4.340 0.000 0.000 0.284 99 L C -1.932 174.971 176.870 0.056 0.000 1.028 99 L CA -1.647 53.230 54.840 0.062 0.000 0.835 99 L CB 1.622 43.728 42.059 0.078 0.000 1.215 99 L HN 0.403 nan 8.230 nan 0.000 0.425 100 P HA 0.041 nan 4.420 nan 0.000 0.268 100 P C -0.427 176.852 177.300 -0.035 0.000 1.282 100 P CA -0.062 63.096 63.100 0.095 0.000 0.880 100 P CB 0.921 32.754 31.700 0.222 0.000 0.971 101 V N 5.661 125.521 119.914 -0.091 0.000 2.334 101 V HA 0.161 4.281 4.120 0.000 0.000 0.267 101 V C 0.934 176.841 176.094 -0.312 0.000 1.040 101 V CA -0.322 61.880 62.300 -0.163 0.000 0.866 101 V CB 0.687 32.454 31.823 -0.094 0.000 1.019 101 V HN 0.455 nan 8.190 nan 0.000 0.468 102 K N 5.659 125.765 120.400 -0.490 0.000 2.253 102 K HA 0.312 4.633 4.320 0.000 0.000 0.277 102 K C 0.160 176.614 176.600 -0.245 0.000 1.053 102 K CA -0.645 55.264 56.287 -0.629 0.000 0.892 102 K CB 0.672 32.579 32.500 -0.988 0.000 1.102 102 K HN 0.583 nan 8.250 nan 0.000 0.469 103 K N 6.529 126.854 120.400 -0.126 0.000 2.436 103 K HA 0.064 4.384 4.320 0.000 0.000 0.282 103 K C -2.020 174.560 176.600 -0.034 0.000 1.044 103 K CA -1.342 54.915 56.287 -0.049 0.000 1.028 103 K CB 0.425 32.924 32.500 -0.002 0.000 0.919 103 K HN 0.431 nan 8.250 nan 0.000 0.474 104 P HA -0.070 nan 4.420 nan 0.000 0.255 104 P C 0.223 177.527 177.300 0.006 0.000 1.173 104 P CA 0.904 63.996 63.100 -0.014 0.000 0.780 104 P CB 0.221 31.912 31.700 -0.015 0.000 0.758 105 G N 1.243 110.055 108.800 0.019 0.000 2.130 105 G HA2 -0.148 3.812 3.960 0.000 0.000 0.216 105 G HA3 -0.148 3.812 3.960 0.000 0.000 0.216 105 G C 0.003 174.928 174.900 0.043 0.000 0.999 105 G CA 0.082 45.199 45.100 0.029 0.000 0.686 105 G HN 0.904 nan 8.290 nan 0.000 0.515 106 T N -1.227 113.364 114.554 0.062 0.000 3.159 106 T HA 0.447 4.797 4.350 0.000 0.000 0.343 106 T C 0.197 174.993 174.700 0.160 0.000 1.364 106 T CA 0.091 62.243 62.100 0.088 0.000 1.102 106 T CB 0.531 69.441 68.868 0.070 0.000 1.263 106 T HN 0.083 nan 8.240 nan 0.000 0.477 107 N N 2.819 121.631 118.700 0.186 0.000 2.523 107 N HA 0.073 4.814 4.740 0.000 0.000 0.208 107 N C -0.073 175.663 175.510 0.376 0.000 1.313 107 N CA -0.006 53.223 53.050 0.298 0.000 0.853 107 N CB 0.063 38.617 38.487 0.110 0.000 1.090 107 N HN 0.493 nan 8.380 nan 0.000 0.463 108 D N 0.874 121.452 120.400 0.297 0.000 2.551 108 D HA -0.042 4.598 4.640 0.000 0.000 0.223 108 D C -0.486 175.996 176.300 0.303 0.000 1.144 108 D CA -0.107 54.043 54.000 0.249 0.000 1.025 108 D CB -0.174 40.707 40.800 0.135 0.000 1.085 108 D HN 0.132 nan 8.370 nan 0.000 0.506 109 Y N 1.949 122.307 120.300 0.098 0.000 2.301 109 Y HA 0.305 4.855 4.550 -0.000 0.000 0.328 109 Y C 1.137 177.095 175.900 0.098 0.000 1.242 109 Y CA -0.586 57.569 58.100 0.092 0.000 1.323 109 Y CB 0.855 39.376 38.460 0.101 0.000 1.266 109 Y HN 0.250 nan 8.280 nan 0.000 0.527 110 R N 2.080 122.619 120.500 0.065 0.000 2.594 110 R HA 0.529 4.869 4.340 0.000 0.000 0.265 110 R C -3.586 172.604 176.300 -0.183 0.000 1.070 110 R CA -2.085 53.851 56.100 -0.272 0.000 0.909 110 R CB 2.278 32.410 30.300 -0.279 0.000 1.243 110 R HN 0.291 nan 8.270 nan 0.000 0.455 111 P HA 0.224 nan 4.420 nan 0.000 0.290 111 P C -0.786 176.464 177.300 -0.084 0.000 1.276 111 P CA -0.549 62.489 63.100 -0.104 0.000 0.808 111 P CB 1.823 33.461 31.700 -0.103 0.000 0.966 112 V N 4.048 123.933 119.914 -0.047 0.000 2.409 112 V HA 0.265 4.385 4.120 0.000 0.000 0.290 112 V C 0.344 176.426 176.094 -0.020 0.000 1.017 112 V CA -0.604 61.679 62.300 -0.028 0.000 0.841 112 V CB 1.315 33.127 31.823 -0.018 0.000 1.003 112 V HN 0.573 nan 8.190 nan 0.000 0.426 113 Q N 2.858 122.648 119.800 -0.017 0.000 2.286 113 Q HA 0.169 4.509 4.340 0.000 0.000 0.257 113 Q C -0.315 175.709 176.000 0.040 0.000 0.941 113 Q CA -0.381 55.424 55.803 0.004 0.000 0.912 113 Q CB 0.984 29.754 28.738 0.054 0.000 1.192 113 Q HN 0.770 nan 8.270 nan 0.000 0.410 114 D N 5.160 125.591 120.400 0.052 0.000 2.483 114 D HA 0.063 4.703 4.640 0.000 0.000 0.220 114 D C -0.012 176.348 176.300 0.099 0.000 1.173 114 D CA 0.055 54.097 54.000 0.070 0.000 0.964 114 D CB 0.111 40.956 40.800 0.076 0.000 1.046 114 D HN 0.654 nan 8.370 nan 0.000 0.517 115 L N 3.144 124.431 121.223 0.107 0.000 2.672 115 L HA 0.145 4.486 4.340 0.000 0.000 0.236 115 L C 1.907 178.852 176.870 0.125 0.000 1.186 115 L CA -0.187 54.740 54.840 0.145 0.000 0.977 115 L CB 0.000 42.172 42.059 0.189 0.000 1.203 115 L HN 0.130 nan 8.230 nan 0.000 0.448 116 R N 0.028 120.587 120.500 0.098 0.000 2.073 116 R HA -0.155 4.185 4.340 0.000 0.000 0.234 116 R C 2.145 178.499 176.300 0.089 0.000 1.134 116 R CA 1.311 57.459 56.100 0.079 0.000 0.952 116 R CB -0.065 30.275 30.300 0.068 0.000 0.850 116 R HN 0.254 nan 8.270 nan 0.000 0.433 117 E N 0.032 120.295 120.200 0.104 0.000 2.007 117 E HA -0.162 4.188 4.350 0.000 0.000 0.194 117 E C 2.148 178.841 176.600 0.155 0.000 0.999 117 E CA 1.425 57.888 56.400 0.105 0.000 0.811 117 E CB -0.706 29.049 29.700 0.092 0.000 0.762 117 E HN 0.087 nan 8.360 nan 0.000 0.450 118 V N 3.028 123.074 119.914 0.219 0.000 2.233 118 V HA -0.345 3.775 4.120 0.000 0.000 0.252 118 V C 2.176 178.383 176.094 0.188 0.000 1.063 118 V CA 2.135 64.609 62.300 0.289 0.000 1.032 118 V CB -0.741 31.159 31.823 0.128 0.000 0.645 118 V HN 0.273 nan 8.190 nan 0.000 0.446 119 N N 0.651 119.439 118.700 0.147 0.000 2.060 119 N HA -0.230 4.510 4.740 0.000 0.000 0.195 119 N C 1.669 177.218 175.510 0.065 0.000 1.028 119 N CA 1.988 55.094 53.050 0.093 0.000 0.861 119 N CB -0.389 38.119 38.487 0.036 0.000 1.029 119 N HN 0.729 nan 8.380 nan 0.000 0.428 120 K N 0.854 121.299 120.400 0.074 0.000 2.630 120 K HA 0.092 4.413 4.320 0.000 0.000 0.204 120 K C 0.979 177.625 176.600 0.076 0.000 1.024 120 K CA 0.442 56.763 56.287 0.057 0.000 1.157 120 K CB 0.317 32.844 32.500 0.045 0.000 0.899 120 K HN 0.079 nan 8.250 nan 0.000 0.501 121 R N -0.350 120.220 120.500 0.116 0.000 2.612 121 R HA 0.170 4.510 4.340 0.000 0.000 0.260 121 R C -0.516 175.869 176.300 0.141 0.000 0.943 121 R CA -0.249 55.938 56.100 0.146 0.000 1.036 121 R CB 1.134 31.579 30.300 0.243 0.000 1.520 121 R HN -0.035 nan 8.270 nan 0.000 0.563 122 V N 2.862 122.849 119.914 0.123 0.000 2.530 122 V HA 0.050 4.170 4.120 0.000 0.000 0.282 122 V C 0.498 176.636 176.094 0.073 0.000 1.048 122 V CA -0.404 61.959 62.300 0.105 0.000 0.997 122 V CB 1.240 33.167 31.823 0.173 0.000 0.987 122 V HN 0.097 nan 8.190 nan 0.000 0.477 123 E N 3.524 123.764 120.200 0.066 0.000 2.485 123 E HA -0.084 4.266 4.350 0.000 0.000 0.266 123 E C -0.304 176.310 176.600 0.023 0.000 1.090 123 E CA 0.387 56.813 56.400 0.043 0.000 0.987 123 E CB 0.354 30.080 29.700 0.043 0.000 0.974 123 E HN 0.695 nan 8.360 nan 0.000 0.455 124 D N 2.494 122.899 120.400 0.008 0.000 2.256 124 D HA 0.269 4.909 4.640 0.000 0.000 0.240 124 D C -0.516 175.783 176.300 -0.000 0.000 1.062 124 D CA -0.486 53.504 54.000 -0.016 0.000 0.832 124 D CB 0.532 41.323 40.800 -0.015 0.000 1.135 124 D HN 0.360 nan 8.370 nan 0.000 0.484 125 I N 3.377 123.934 120.570 -0.022 0.000 2.331 125 I HA 0.059 4.229 4.170 0.000 0.000 0.292 125 I C 0.356 176.483 176.117 0.016 0.000 0.998 125 I CA -0.825 60.478 61.300 0.004 0.000 1.267 125 I CB 0.994 38.985 38.000 -0.016 0.000 1.386 125 I HN 0.385 nan 8.210 nan 0.000 0.476 126 H N 9.208 128.262 119.070 -0.027 0.000 2.929 126 H HA 0.113 4.669 4.556 0.000 0.000 0.317 126 H C -1.860 173.454 175.328 -0.023 0.000 1.031 126 H CA -1.143 54.892 56.048 -0.023 0.000 1.466 126 H CB 0.956 30.709 29.762 -0.016 0.000 1.482 126 H HN 0.316 nan 8.280 nan 0.000 0.561 127 P HA -0.206 nan 4.420 nan 0.000 0.216 127 P C 0.608 177.721 177.300 -0.311 0.000 1.150 127 P CA 2.939 65.822 63.100 -0.362 0.000 0.843 127 P CB -0.018 31.552 31.700 -0.217 0.000 0.787 128 T N -6.056 108.249 114.554 -0.416 0.000 6.500 128 T HA -0.199 4.151 4.350 0.000 0.000 0.302 128 T C 0.115 174.753 174.700 -0.103 0.000 1.706 128 T CA 0.643 62.617 62.100 -0.211 0.000 2.745 128 T CB -2.973 65.784 68.868 -0.185 0.000 2.168 128 T HN 0.151 nan 8.240 nan 0.000 1.110 129 V N -1.555 118.329 119.914 -0.051 0.000 2.406 129 V HA 0.652 4.772 4.120 0.000 0.000 0.272 129 V C -1.870 174.329 176.094 0.175 0.000 1.043 129 V CA -2.437 59.901 62.300 0.063 0.000 0.915 129 V CB 0.732 32.574 31.823 0.031 0.000 0.988 129 V HN 0.077 nan 8.190 nan 0.000 0.466 130 P HA 0.086 nan 4.420 nan 0.000 0.257 130 P C 0.029 177.415 177.300 0.143 0.000 1.359 130 P CA 0.264 63.464 63.100 0.166 0.000 1.239 130 P CB -0.380 31.422 31.700 0.171 0.000 1.549 131 N N 4.592 123.359 118.700 0.111 0.000 1.960 131 N HA -0.148 4.593 4.740 0.000 0.000 0.299 131 N C -1.316 174.179 175.510 -0.025 0.000 1.267 131 N CA -0.180 52.906 53.050 0.059 0.000 0.802 131 N CB -0.185 38.347 38.487 0.077 0.000 1.031 131 N HN 0.249 nan 8.380 nan 0.000 0.490 132 P HA -0.222 nan 4.420 nan 0.000 0.207 132 P C 1.245 178.507 177.300 -0.063 0.000 0.926 132 P CA 1.124 64.127 63.100 -0.161 0.000 0.982 132 P CB -0.308 31.307 31.700 -0.143 0.000 0.686 133 Y N 0.982 121.235 120.300 -0.079 0.000 1.924 133 Y HA -0.451 4.099 4.550 0.000 0.000 0.194 133 Y C 2.160 177.927 175.900 -0.222 0.000 1.165 133 Y CA 2.600 60.537 58.100 -0.272 0.000 0.921 133 Y CB -1.690 36.729 38.460 -0.069 0.000 0.739 133 Y HN 0.016 nan 8.280 nan 0.000 0.568 134 N N 0.357 118.889 118.700 -0.281 0.000 2.036 134 N HA -0.275 4.465 4.740 0.000 0.000 0.199 134 N C 1.850 177.186 175.510 -0.290 0.000 1.036 134 N CA 1.964 54.822 53.050 -0.321 0.000 0.870 134 N CB -1.038 37.444 38.487 -0.008 0.000 1.055 134 N HN 0.508 nan 8.380 nan 0.000 0.436 135 L N 1.224 122.352 121.223 -0.159 0.000 2.010 135 L HA -0.204 4.136 4.340 0.000 0.000 0.219 135 L C 2.054 178.835 176.870 -0.148 0.000 1.077 135 L CA 1.595 56.376 54.840 -0.098 0.000 0.773 135 L CB -0.861 41.179 42.059 -0.030 0.000 0.892 135 L HN 0.104 nan 8.230 nan 0.000 0.436 136 L N -1.179 119.903 121.223 -0.236 0.000 2.131 136 L HA -0.135 4.205 4.340 0.000 0.000 0.210 136 L C 2.717 179.406 176.870 -0.302 0.000 1.092 136 L CA 1.813 56.502 54.840 -0.252 0.000 0.759 136 L CB -1.456 40.377 42.059 -0.376 0.000 0.903 136 L HN 0.321 nan 8.230 nan 0.000 0.435 137 S N -0.280 115.157 115.700 -0.438 0.000 2.382 137 S HA -0.125 4.345 4.470 0.000 0.000 0.228 137 S C 2.132 176.602 174.600 -0.218 0.000 1.027 137 S CA 1.193 59.151 58.200 -0.404 0.000 0.991 137 S CB -0.556 62.286 63.200 -0.596 0.000 0.823 137 S HN 0.542 nan 8.310 nan 0.000 0.469 138 G N 1.062 109.758 108.800 -0.174 0.000 2.479 138 G HA2 -0.085 3.875 3.960 0.000 0.000 0.220 138 G HA3 -0.085 3.875 3.960 0.000 0.000 0.220 138 G C 0.580 175.431 174.900 -0.082 0.000 1.115 138 G CA 0.240 45.278 45.100 -0.104 0.000 0.757 138 G HN 0.554 nan 8.290 nan 0.000 0.560 139 L N 3.136 124.308 121.223 -0.084 0.000 2.597 139 L HA 0.205 4.545 4.340 0.000 0.000 0.271 139 L C -1.408 175.452 176.870 -0.017 0.000 1.157 139 L CA -1.489 53.322 54.840 -0.048 0.000 0.928 139 L CB 0.363 42.408 42.059 -0.024 0.000 1.216 139 L HN 0.007 nan 8.230 nan 0.000 0.481 140 P HA 0.158 nan 4.420 nan 0.000 0.269 140 P C -2.384 174.973 177.300 0.094 0.000 1.215 140 P CA -1.356 61.764 63.100 0.033 0.000 0.780 140 P CB 0.344 32.061 31.700 0.029 0.000 0.898 141 P HA -0.178 nan 4.420 nan 0.000 0.219 141 P C 1.897 179.263 177.300 0.110 0.000 1.146 141 P CA 1.626 64.777 63.100 0.083 0.000 0.808 141 P CB -0.261 31.470 31.700 0.053 0.000 0.779 142 S N -0.936 114.852 115.700 0.148 0.000 2.369 142 S HA -0.235 4.235 4.470 0.000 0.000 0.225 142 S C 0.790 175.477 174.600 0.144 0.000 1.043 142 S CA 1.359 59.660 58.200 0.168 0.000 1.074 142 S CB -1.851 61.522 63.200 0.288 0.000 0.962 142 S HN 0.256 nan 8.310 nan 0.000 0.433 143 H N 1.768 120.871 119.070 0.056 0.000 2.969 143 H HA 0.521 5.077 4.556 0.000 0.000 0.269 143 H C 0.327 175.675 175.328 0.033 0.000 1.223 143 H CA -0.184 55.902 56.048 0.064 0.000 1.400 143 H CB 0.287 30.097 29.762 0.080 0.000 1.500 143 H HN 0.530 nan 8.280 nan 0.000 0.486 144 Q N 1.973 121.761 119.800 -0.020 0.000 2.155 144 Q HA 0.120 4.460 4.340 0.000 0.000 0.220 144 Q C -0.657 174.755 176.000 -0.979 0.000 0.819 144 Q CA -0.240 55.342 55.803 -0.367 0.000 1.032 144 Q CB 0.707 29.316 28.738 -0.215 0.000 1.151 144 Q HN 0.590 nan 8.270 nan 0.000 0.487 145 W N 0.689 121.595 121.300 -0.656 0.000 2.362 145 W HA 0.381 5.041 4.660 0.000 0.000 0.316 145 W C -0.813 175.417 176.519 -0.482 0.000 1.024 145 W CA -0.578 56.433 57.345 -0.556 0.000 1.270 145 W CB 0.770 30.082 29.460 -0.247 0.000 1.273 145 W HN 0.026 nan 8.180 nan 0.000 0.424 146 Y N 1.174 121.529 120.300 0.092 0.000 2.568 146 Y HA 0.802 5.352 4.550 0.000 0.000 0.327 146 Y C 0.477 176.386 175.900 0.016 0.000 1.163 146 Y CA -1.652 56.466 58.100 0.030 0.000 1.219 146 Y CB 1.417 39.855 38.460 -0.036 0.000 1.308 146 Y HN 0.003 nan 8.280 nan 0.000 0.503 147 T N 1.413 116.036 114.554 0.114 0.000 3.335 147 T HA 0.449 4.799 4.350 0.000 0.000 0.321 147 T C -1.464 173.186 174.700 -0.083 0.000 0.960 147 T CA -0.619 61.474 62.100 -0.012 0.000 1.034 147 T CB 0.762 69.581 68.868 -0.083 0.000 1.040 147 T HN 0.398 nan 8.240 nan 0.000 0.454 148 V N 5.584 125.453 119.914 -0.075 0.000 2.435 148 V HA 0.672 4.792 4.120 0.000 0.000 0.290 148 V C -0.331 175.731 176.094 -0.053 0.000 1.030 148 V CA -0.704 61.524 62.300 -0.119 0.000 0.881 148 V CB 1.421 33.210 31.823 -0.057 0.000 0.983 148 V HN 0.695 nan 8.190 nan 0.000 0.445 149 L N 4.482 125.668 121.223 -0.061 0.000 2.409 149 L HA 0.690 5.030 4.340 0.000 0.000 0.262 149 L C -1.222 175.663 176.870 0.025 0.000 0.992 149 L CA -0.657 54.190 54.840 0.012 0.000 0.817 149 L CB 2.651 44.700 42.059 -0.016 0.000 1.350 149 L HN 0.759 nan 8.230 nan 0.000 0.411 150 D N 2.812 123.247 120.400 0.057 0.000 2.620 150 D HA 0.283 4.923 4.640 0.000 0.000 0.252 150 D C -0.754 175.561 176.300 0.025 0.000 1.207 150 D CA -0.543 53.476 54.000 0.031 0.000 0.884 150 D CB 1.934 42.750 40.800 0.028 0.000 1.262 150 D HN 0.357 nan 8.370 nan 0.000 0.552 151 L N 1.720 122.935 121.223 -0.013 0.000 2.600 151 L HA 0.097 4.437 4.340 0.000 0.000 0.278 151 L C 0.883 177.721 176.870 -0.053 0.000 1.139 151 L CA -0.294 54.546 54.840 0.000 0.000 0.933 151 L CB -0.224 41.838 42.059 0.006 0.000 1.266 151 L HN 0.188 nan 8.230 nan 0.000 0.471 152 K N 2.706 123.115 120.400 0.015 0.000 2.436 152 K HA -0.028 4.293 4.320 0.000 0.000 0.275 152 K C 0.077 176.670 176.600 -0.012 0.000 0.999 152 K CA 0.190 56.476 56.287 -0.002 0.000 0.980 152 K CB 0.152 32.686 32.500 0.057 0.000 0.919 152 K HN 0.542 nan 8.250 nan 0.000 0.484 153 D N 2.123 122.493 120.400 -0.050 0.000 2.697 153 D HA -0.256 4.384 4.640 0.000 0.000 0.235 153 D C 0.499 176.737 176.300 -0.103 0.000 1.167 153 D CA 0.908 54.900 54.000 -0.013 0.000 0.656 153 D CB -1.000 39.956 40.800 0.260 0.000 1.025 153 D HN 0.573 nan 8.370 nan 0.000 0.419 154 A N -0.414 122.160 122.820 -0.410 0.000 1.902 154 A HA -0.162 4.158 4.320 0.000 0.000 0.217 154 A C 1.744 179.094 177.584 -0.391 0.000 1.181 154 A CA 1.201 52.867 52.037 -0.617 0.000 0.623 154 A CB -0.394 17.714 19.000 -1.488 0.000 0.818 154 A HN 0.348 nan 8.150 nan 0.000 0.443 155 F N -1.123 118.585 119.950 -0.403 0.000 2.186 155 F HA -0.026 4.501 4.527 0.000 0.000 0.299 155 F C 1.876 177.606 175.800 -0.116 0.000 1.090 155 F CA 0.294 58.137 58.000 -0.262 0.000 1.307 155 F CB -1.255 37.484 39.000 -0.434 0.000 1.019 155 F HN 0.198 nan 8.300 nan 0.000 0.489 156 F N -0.525 119.526 119.950 0.169 0.000 2.408 156 F HA -0.150 4.377 4.527 0.000 0.000 0.300 156 F C 2.324 178.201 175.800 0.129 0.000 1.090 156 F CA 0.128 58.210 58.000 0.136 0.000 1.427 156 F CB -1.611 37.460 39.000 0.119 0.000 1.070 156 F HN -0.006 nan 8.300 nan 0.000 0.549 157 C N -0.324 119.171 119.300 0.325 0.000 2.472 157 C HA 0.067 4.527 4.460 0.000 0.000 0.278 157 C C 0.863 175.979 174.990 0.211 0.000 1.447 157 C CA -0.193 58.973 59.018 0.247 0.000 1.773 157 C CB -1.440 26.492 27.740 0.321 0.000 1.793 157 C HN -0.032 nan 8.230 nan 0.000 0.544 158 L N 1.067 122.443 121.223 0.254 0.000 2.287 158 L HA 0.396 4.736 4.340 0.000 0.000 0.287 158 L C 0.154 177.096 176.870 0.120 0.000 1.022 158 L CA -0.135 54.816 54.840 0.185 0.000 0.814 158 L CB 0.507 42.704 42.059 0.229 0.000 1.217 158 L HN 0.063 nan 8.230 nan 0.000 0.420 159 R N 3.046 123.596 120.500 0.083 0.000 2.449 159 R HA 0.271 4.611 4.340 0.000 0.000 0.296 159 R C -0.480 175.844 176.300 0.039 0.000 1.047 159 R CA -0.244 55.890 56.100 0.056 0.000 1.018 159 R CB 0.275 30.598 30.300 0.039 0.000 0.962 159 R HN 0.340 nan 8.270 nan 0.000 0.428 160 L N 4.548 125.780 121.223 0.015 0.000 2.278 160 L HA 0.144 4.484 4.340 0.000 0.000 0.287 160 L C 0.168 177.063 176.870 0.042 0.000 1.072 160 L CA -0.308 54.528 54.840 -0.007 0.000 0.819 160 L CB 0.226 42.236 42.059 -0.081 0.000 1.176 160 L HN 0.706 nan 8.230 nan 0.000 0.435 161 H N 7.081 126.149 119.070 -0.004 0.000 2.998 161 H HA -0.018 4.538 4.556 0.000 0.000 0.353 161 H C -1.599 173.736 175.328 0.012 0.000 1.099 161 H CA 0.016 56.068 56.048 0.007 0.000 1.393 161 H CB 0.777 30.543 29.762 0.008 0.000 1.343 161 H HN 0.452 nan 8.280 nan 0.000 0.609 162 P HA -0.200 nan 4.420 nan 0.000 0.212 162 P C 1.100 178.403 177.300 0.005 0.000 1.178 162 P CA 2.889 65.867 63.100 -0.203 0.000 0.915 162 P CB -0.334 31.191 31.700 -0.291 0.000 0.788 163 T N -4.153 110.478 114.554 0.128 0.000 3.309 163 T HA -0.043 4.307 4.350 0.000 0.000 0.265 163 T C 1.487 176.271 174.700 0.140 0.000 1.194 163 T CA 1.300 63.511 62.100 0.184 0.000 1.037 163 T CB -0.825 68.208 68.868 0.274 0.000 0.917 163 T HN 0.053 nan 8.240 nan 0.000 0.558 164 S N 0.068 115.844 115.700 0.126 0.000 2.882 164 S HA 0.068 4.538 4.470 0.000 0.000 0.258 164 S C 1.796 176.445 174.600 0.081 0.000 1.081 164 S CA -0.010 58.235 58.200 0.075 0.000 0.886 164 S CB -0.047 63.227 63.200 0.123 0.000 0.855 164 S HN 0.622 nan 8.310 nan 0.000 0.467 165 Q N 1.338 121.210 119.800 0.120 0.000 2.234 165 Q HA -0.028 4.313 4.340 0.000 0.000 0.206 165 Q C -1.059 175.041 176.000 0.168 0.000 0.980 165 Q CA 1.360 57.292 55.803 0.216 0.000 0.869 165 Q CB -1.305 27.516 28.738 0.138 0.000 0.912 165 Q HN 0.451 nan 8.270 nan 0.000 0.436 166 P HA -0.206 nan 4.420 nan 0.000 0.217 166 P C 1.154 178.356 177.300 -0.164 0.000 1.148 166 P CA 1.223 64.313 63.100 -0.016 0.000 0.834 166 P CB -0.193 31.513 31.700 0.011 0.000 0.783 167 L N -2.565 118.302 121.223 -0.592 0.000 1.997 167 L HA -0.196 4.145 4.340 0.000 0.000 0.216 167 L C 2.042 178.600 176.870 -0.519 0.000 1.074 167 L CA 1.780 55.905 54.840 -1.191 0.000 0.763 167 L CB -1.591 39.474 42.059 -1.657 0.000 0.890 167 L HN -0.056 nan 8.230 nan 0.000 0.434 168 F N 0.679 120.622 119.950 -0.011 0.000 2.804 168 F HA 0.264 4.792 4.527 0.000 0.000 0.303 168 F C 1.573 177.636 175.800 0.439 0.000 1.154 168 F CA -0.317 57.823 58.000 0.235 0.000 1.401 168 F CB -0.837 38.319 39.000 0.259 0.000 1.106 168 F HN -0.054 nan 8.300 nan 0.000 0.568 169 A N 1.653 124.713 122.820 0.400 0.000 2.546 169 A HA 0.334 4.654 4.320 0.000 0.000 0.243 169 A C -0.348 177.431 177.584 0.324 0.000 1.063 169 A CA 0.007 52.199 52.037 0.257 0.000 0.757 169 A CB -0.697 18.389 19.000 0.142 0.000 0.991 169 A HN 0.394 nan 8.150 nan 0.000 0.503 170 F N 0.289 120.347 119.950 0.179 0.000 2.565 170 F HA 0.624 5.151 4.527 0.000 0.000 0.313 170 F C -0.176 175.710 175.800 0.143 0.000 1.091 170 F CA -1.156 56.943 58.000 0.166 0.000 0.915 170 F CB 1.326 40.446 39.000 0.199 0.000 1.208 170 F HN 0.634 nan 8.300 nan 0.000 0.453 171 E N 3.876 124.215 120.200 0.230 0.000 2.324 171 E HA 0.043 4.393 4.350 0.000 0.000 0.271 171 E C -1.695 175.076 176.600 0.285 0.000 1.028 171 E CA -0.211 56.276 56.400 0.144 0.000 0.890 171 E CB 0.726 30.493 29.700 0.113 0.000 1.004 171 E HN 0.769 nan 8.360 nan 0.000 0.431 172 W N 6.457 127.724 121.300 -0.054 0.000 3.544 172 W HA 0.226 4.886 4.660 0.000 0.000 0.326 172 W C -1.672 174.825 176.519 -0.038 0.000 1.137 172 W CA -0.642 56.700 57.345 -0.005 0.000 1.252 172 W CB 0.935 30.404 29.460 0.016 0.000 1.302 172 W HN 0.624 nan 8.180 nan 0.000 0.467 173 R N 3.682 123.920 120.500 -0.436 0.000 2.480 173 R HA 0.583 4.923 4.340 0.000 0.000 0.306 173 R C -1.417 174.678 176.300 -0.341 0.000 0.958 173 R CA -0.706 55.244 56.100 -0.250 0.000 0.861 173 R CB 2.512 32.715 30.300 -0.161 0.000 1.171 173 R HN 0.202 nan 8.270 nan 0.000 0.445 174 D N 4.072 124.437 120.400 -0.059 0.000 2.479 174 D HA 0.254 4.894 4.640 0.000 0.000 0.246 174 D C -2.151 174.170 176.300 0.034 0.000 1.336 174 D CA -2.165 51.846 54.000 0.018 0.000 0.967 174 D CB 2.577 43.538 40.800 0.269 0.000 1.275 174 D HN 0.220 nan 8.370 nan 0.000 0.577 175 P HA -0.114 nan 4.420 nan 0.000 0.215 175 P C 1.106 178.419 177.300 0.022 0.000 1.157 175 P CA 0.837 63.940 63.100 0.005 0.000 0.863 175 P CB 0.243 31.938 31.700 -0.008 0.000 0.787 176 E N -0.849 119.368 120.200 0.027 0.000 2.394 176 E HA -0.206 4.144 4.350 0.000 0.000 0.202 176 E C 0.762 177.389 176.600 0.045 0.000 1.029 176 E CA 1.051 57.471 56.400 0.034 0.000 0.855 176 E CB -0.228 29.495 29.700 0.039 0.000 0.770 176 E HN 0.098 nan 8.360 nan 0.000 0.527 177 M N -1.068 118.569 119.600 0.063 0.000 2.347 177 M HA 0.214 4.694 4.480 0.000 0.000 0.324 177 M C 1.038 177.361 176.300 0.038 0.000 1.028 177 M CA 0.665 56.000 55.300 0.058 0.000 0.988 177 M CB 0.722 33.380 32.600 0.097 0.000 1.528 177 M HN 0.202 nan 8.290 nan 0.000 0.550 178 G N 1.853 110.672 108.800 0.031 0.000 2.160 178 G HA2 -0.202 3.758 3.960 0.000 0.000 0.251 178 G HA3 -0.202 3.758 3.960 0.000 0.000 0.251 178 G C -0.091 174.821 174.900 0.020 0.000 1.008 178 G CA -0.047 45.063 45.100 0.016 0.000 0.724 178 G HN 0.356 nan 8.290 nan 0.000 0.514 179 I N 1.234 121.832 120.570 0.046 0.000 2.378 179 I HA 0.611 4.781 4.170 0.000 0.000 0.291 179 I C 0.497 176.638 176.117 0.041 0.000 0.992 179 I CA -1.294 60.041 61.300 0.059 0.000 1.154 179 I CB 1.360 39.451 38.000 0.152 0.000 1.315 179 I HN 0.512 nan 8.210 nan 0.000 0.448 180 S N 3.287 118.995 115.700 0.014 0.000 2.317 180 S HA 0.791 5.261 4.470 0.000 0.000 0.144 180 S C 0.094 174.688 174.600 -0.010 0.000 1.660 180 S CA 0.074 58.270 58.200 -0.007 0.000 1.273 180 S CB 1.001 64.194 63.200 -0.010 0.000 1.330 180 S HN 1.161 nan 8.310 nan 0.000 0.395 181 G N 1.795 110.590 108.800 -0.008 0.000 1.849 181 G HA2 0.211 4.171 3.960 0.000 0.000 0.066 181 G HA3 0.211 4.171 3.960 0.000 0.000 0.066 181 G C -1.371 173.523 174.900 -0.010 0.000 0.986 181 G CA 0.041 45.135 45.100 -0.010 0.000 1.081 181 G HN 1.004 nan 8.290 nan 0.000 0.306 182 Q N 0.159 119.934 119.800 -0.042 0.000 2.340 182 Q HA 0.767 5.107 4.340 0.000 0.000 0.276 182 Q C -1.239 174.625 176.000 -0.228 0.000 1.048 182 Q CA -0.950 54.781 55.803 -0.121 0.000 0.832 182 Q CB 2.467 31.155 28.738 -0.082 0.000 1.373 182 Q HN 0.505 nan 8.270 nan 0.000 0.409 183 L N 0.721 121.642 121.223 -0.505 0.000 2.416 183 L HA 0.807 5.147 4.340 0.000 0.000 0.263 183 L C 0.135 176.664 176.870 -0.569 0.000 1.065 183 L CA -0.722 53.774 54.840 -0.572 0.000 0.798 183 L CB 1.943 43.533 42.059 -0.781 0.000 1.267 183 L HN 0.865 nan 8.230 nan 0.000 0.467 184 T N -1.535 112.786 114.554 -0.387 0.000 2.787 184 T HA 0.501 4.851 4.350 0.000 0.000 0.297 184 T C -1.867 172.713 174.700 -0.201 0.000 1.221 184 T CA -0.473 61.541 62.100 -0.142 0.000 1.006 184 T CB 0.963 69.850 68.868 0.032 0.000 1.328 184 T HN 0.365 nan 8.240 nan 0.000 0.509 185 W N 0.569 121.916 121.300 0.079 0.000 2.497 185 W HA 0.550 5.210 4.660 0.000 0.000 0.359 185 W C 1.344 177.838 176.519 -0.042 0.000 1.131 185 W CA -0.172 57.182 57.345 0.015 0.000 1.280 185 W CB 0.954 30.388 29.460 -0.044 0.000 1.319 185 W HN 0.738 nan 8.180 nan 0.000 0.626 186 T N -2.569 112.109 114.554 0.206 0.000 3.058 186 T HA 0.395 4.745 4.350 0.000 0.000 0.278 186 T C 0.374 175.133 174.700 0.098 0.000 0.974 186 T CA -0.306 61.849 62.100 0.091 0.000 0.893 186 T CB 0.133 69.024 68.868 0.039 0.000 1.138 186 T HN 0.222 nan 8.240 nan 0.000 0.529 187 R N -0.074 120.531 120.500 0.175 0.000 2.922 187 R HA 0.570 4.910 4.340 0.000 0.000 0.256 187 R C -1.272 175.028 176.300 -0.000 0.000 1.138 187 R CA -1.258 54.943 56.100 0.169 0.000 0.995 187 R CB 0.224 30.757 30.300 0.389 0.000 1.226 187 R HN 0.110 nan 8.270 nan 0.000 0.481 188 L N 4.936 126.128 121.223 -0.051 0.000 2.456 188 L HA 0.198 4.539 4.340 0.000 0.000 0.277 188 L C -1.969 174.617 176.870 -0.474 0.000 1.124 188 L CA -0.994 53.664 54.840 -0.304 0.000 0.880 188 L CB 0.156 42.121 42.059 -0.157 0.000 1.192 188 L HN 0.260 nan 8.230 nan 0.000 0.463 189 P HA 0.099 nan 4.420 nan 0.000 0.285 189 P C -0.775 176.116 177.300 -0.681 0.000 1.259 189 P CA -0.721 61.766 63.100 -1.021 0.000 0.794 189 P CB 0.958 31.621 31.700 -1.729 0.000 0.940 190 Q N 1.210 120.687 119.800 -0.538 0.000 2.428 190 Q HA 0.149 4.489 4.340 0.000 0.000 0.276 190 Q C 1.541 177.414 176.000 -0.212 0.000 1.059 190 Q CA 1.821 57.489 55.803 -0.225 0.000 0.923 190 Q CB -0.124 28.534 28.738 -0.133 0.000 1.283 190 Q HN 0.937 nan 8.270 nan 0.000 0.447 191 G N 1.347 110.083 108.800 -0.107 0.000 2.195 191 G HA2 -0.301 3.660 3.960 0.000 0.000 0.246 191 G HA3 -0.301 3.660 3.960 0.000 0.000 0.246 191 G C -0.212 174.691 174.900 0.006 0.000 0.984 191 G CA 0.146 45.215 45.100 -0.051 0.000 0.633 191 G HN 0.503 nan 8.290 nan 0.000 0.525 192 F N 2.514 122.335 119.950 -0.215 0.000 2.384 192 F HA 0.565 5.093 4.527 0.000 0.000 0.338 192 F C 1.740 177.436 175.800 -0.173 0.000 1.103 192 F CA -0.611 57.298 58.000 -0.150 0.000 1.157 192 F CB 1.067 39.946 39.000 -0.202 0.000 1.167 192 F HN 0.181 nan 8.300 nan 0.000 0.529 193 K N 2.462 122.398 120.400 -0.773 0.000 2.062 193 K HA -0.086 4.234 4.320 0.000 0.000 0.205 193 K C 0.644 176.848 176.600 -0.661 0.000 1.051 193 K CA 1.961 57.892 56.287 -0.595 0.000 0.941 193 K CB -0.424 31.805 32.500 -0.451 0.000 0.719 193 K HN 0.719 nan 8.250 nan 0.000 0.440 194 N N 0.476 118.494 118.700 -1.136 0.000 2.398 194 N HA 0.075 4.815 4.740 0.000 0.000 0.188 194 N C 0.863 176.219 175.510 -0.257 0.000 1.122 194 N CA -0.109 52.609 53.050 -0.553 0.000 0.866 194 N CB 0.390 38.658 38.487 -0.366 0.000 0.970 194 N HN 0.159 nan 8.380 nan 0.000 0.462 195 S N 1.516 117.028 115.700 -0.313 0.000 2.356 195 S HA -0.057 4.413 4.470 0.000 0.000 0.223 195 S C -0.783 173.587 174.600 -0.384 0.000 1.032 195 S CA 1.168 59.094 58.200 -0.457 0.000 1.005 195 S CB -0.680 61.854 63.200 -1.110 0.000 0.867 195 S HN 0.309 nan 8.310 nan 0.000 0.449 196 P HA -0.011 nan 4.420 nan 0.000 0.216 196 P C 1.316 178.677 177.300 0.102 0.000 1.153 196 P CA 1.278 64.461 63.100 0.139 0.000 0.848 196 P CB -0.171 31.550 31.700 0.036 0.000 0.787 197 T N -0.827 113.722 114.554 -0.008 0.000 2.985 197 T HA 0.025 4.375 4.350 0.000 0.000 0.266 197 T C 1.672 176.387 174.700 0.026 0.000 1.076 197 T CA 0.774 62.863 62.100 -0.020 0.000 1.135 197 T CB -0.642 68.179 68.868 -0.078 0.000 0.890 197 T HN 0.017 nan 8.240 nan 0.000 0.480 198 L N -0.310 120.948 121.223 0.059 0.000 2.023 198 L HA 0.065 4.406 4.340 0.000 0.000 0.205 198 L C 2.177 179.120 176.870 0.123 0.000 1.073 198 L CA 1.219 56.109 54.840 0.082 0.000 0.745 198 L CB -0.483 41.636 42.059 0.101 0.000 0.900 198 L HN 0.215 nan 8.230 nan 0.000 0.435 199 F N 1.633 121.652 119.950 0.115 0.000 2.010 199 F HA -0.330 4.197 4.527 0.000 0.000 0.296 199 F C 2.317 178.171 175.800 0.090 0.000 1.146 199 F CA 2.189 60.288 58.000 0.164 0.000 1.181 199 F CB -0.466 38.724 39.000 0.316 0.000 0.965 199 F HN 0.182 nan 8.300 nan 0.000 0.480 200 D N -0.234 120.315 120.400 0.248 0.000 2.218 200 D HA -0.283 4.357 4.640 0.000 0.000 0.194 200 D C 2.001 178.316 176.300 0.025 0.000 1.007 200 D CA 2.208 56.274 54.000 0.110 0.000 0.879 200 D CB -0.249 40.621 40.800 0.117 0.000 0.918 200 D HN 0.612 nan 8.370 nan 0.000 0.449 201 E N -0.666 119.531 120.200 -0.004 0.000 2.028 201 E HA -0.115 4.236 4.350 0.000 0.000 0.191 201 E C 2.225 178.802 176.600 -0.038 0.000 0.988 201 E CA 0.823 57.219 56.400 -0.006 0.000 0.799 201 E CB -0.214 29.474 29.700 -0.020 0.000 0.755 201 E HN 0.403 nan 8.360 nan 0.000 0.447 202 A N 1.302 124.050 122.820 -0.119 0.000 1.883 202 A HA -0.205 4.115 4.320 0.000 0.000 0.217 202 A C 2.160 179.639 177.584 -0.174 0.000 1.186 202 A CA 1.311 53.277 52.037 -0.117 0.000 0.624 202 A CB -0.655 18.279 19.000 -0.109 0.000 0.822 202 A HN 0.271 nan 8.150 nan 0.000 0.444 203 L N -1.011 119.941 121.223 -0.452 0.000 2.131 203 L HA -0.161 4.179 4.340 0.000 0.000 0.210 203 L C 2.222 178.940 176.870 -0.252 0.000 1.092 203 L CA 2.138 56.670 54.840 -0.513 0.000 0.759 203 L CB -0.874 40.669 42.059 -0.861 0.000 0.903 203 L HN 0.533 nan 8.230 nan 0.000 0.435 204 H N -0.581 118.380 119.070 -0.182 0.000 2.423 204 H HA -0.070 4.486 4.556 0.000 0.000 0.297 204 H C 2.239 177.541 175.328 -0.044 0.000 1.075 204 H CA 1.547 57.547 56.048 -0.081 0.000 1.342 204 H CB 0.316 30.043 29.762 -0.058 0.000 1.395 204 H HN 0.336 nan 8.280 nan 0.000 0.530 205 R N 0.192 120.735 120.500 0.071 0.000 2.200 205 R HA -0.061 4.279 4.340 0.000 0.000 0.208 205 R C 0.958 177.287 176.300 0.049 0.000 1.033 205 R CA 0.811 56.943 56.100 0.054 0.000 1.000 205 R CB 0.391 30.711 30.300 0.034 0.000 0.906 205 R HN 0.162 nan 8.270 nan 0.000 0.462 206 D N -0.353 120.068 120.400 0.034 0.000 2.350 206 D HA 0.041 4.681 4.640 0.000 0.000 0.213 206 D C 0.825 177.164 176.300 0.065 0.000 1.031 206 D CA 0.555 54.598 54.000 0.072 0.000 0.861 206 D CB 0.589 41.485 40.800 0.160 0.000 0.926 206 D HN 0.245 nan 8.370 nan 0.000 0.520 207 L N -0.211 121.032 121.223 0.034 0.000 2.808 207 L HA 0.364 4.704 4.340 0.000 0.000 0.246 207 L C 1.999 178.948 176.870 0.132 0.000 1.153 207 L CA -0.127 54.760 54.840 0.078 0.000 0.956 207 L CB 0.351 42.394 42.059 -0.027 0.000 1.270 207 L HN -0.141 nan 8.230 nan 0.000 0.528 208 A N 1.155 124.035 122.820 0.101 0.000 1.865 208 A HA -0.229 4.091 4.320 0.000 0.000 0.217 208 A C 1.728 179.368 177.584 0.094 0.000 1.191 208 A CA 2.341 54.435 52.037 0.094 0.000 0.623 208 A CB -0.414 18.631 19.000 0.074 0.000 0.826 208 A HN 0.377 nan 8.150 nan 0.000 0.444 209 D N -1.050 119.411 120.400 0.101 0.000 2.078 209 D HA -0.156 4.484 4.640 0.000 0.000 0.193 209 D C 1.585 177.951 176.300 0.111 0.000 0.990 209 D CA 1.477 55.530 54.000 0.088 0.000 0.827 209 D CB -0.506 40.350 40.800 0.093 0.000 0.975 209 D HN 0.400 nan 8.370 nan 0.000 0.451 210 F N 1.411 121.394 119.950 0.054 0.000 2.111 210 F HA -0.273 4.254 4.527 0.000 0.000 0.300 210 F C 2.262 178.143 175.800 0.135 0.000 1.088 210 F CA 1.645 59.705 58.000 0.100 0.000 1.243 210 F CB -0.074 38.959 39.000 0.054 0.000 0.996 210 F HN -0.203 nan 8.300 nan 0.000 0.483 211 R N -0.015 120.515 120.500 0.051 0.000 2.115 211 R HA -0.103 4.237 4.340 0.000 0.000 0.230 211 R C 2.354 178.602 176.300 -0.086 0.000 1.111 211 R CA 1.642 57.722 56.100 -0.033 0.000 0.976 211 R CB -0.336 30.003 30.300 0.066 0.000 0.870 211 R HN 0.401 nan 8.270 nan 0.000 0.445 212 I N 0.497 121.029 120.570 -0.063 0.000 2.286 212 I HA -0.257 3.913 4.170 0.000 0.000 0.245 212 I C 2.103 178.130 176.117 -0.150 0.000 1.104 212 I CA 0.949 62.205 61.300 -0.074 0.000 1.397 212 I CB -0.187 37.789 38.000 -0.040 0.000 1.072 212 I HN 0.191 nan 8.210 nan 0.000 0.417 213 Q N 0.252 119.921 119.800 -0.217 0.000 2.234 213 Q HA -0.143 4.197 4.340 0.000 0.000 0.206 213 Q C 0.406 175.988 176.000 -0.697 0.000 0.980 213 Q CA 1.253 56.812 55.803 -0.407 0.000 0.869 213 Q CB -0.203 28.297 28.738 -0.396 0.000 0.912 213 Q HN 0.632 nan 8.270 nan 0.000 0.436 214 H N -0.017 118.846 119.070 -0.345 0.000 2.336 214 H HA 0.166 4.722 4.556 0.000 0.000 0.230 214 H C -1.719 173.517 175.328 -0.153 0.000 1.426 214 H CA -1.592 54.292 56.048 -0.274 0.000 1.359 214 H CB 0.925 30.428 29.762 -0.431 0.000 1.555 214 H HN 0.088 nan 8.280 nan 0.000 0.512 215 P HA -0.099 nan 4.420 nan 0.000 0.240 215 P C 0.458 177.781 177.300 0.039 0.000 1.186 215 P CA 0.895 63.988 63.100 -0.012 0.000 0.755 215 P CB 0.198 31.879 31.700 -0.031 0.000 0.870 216 D N -1.667 118.780 120.400 0.079 0.000 2.503 216 D HA 0.099 4.739 4.640 0.000 0.000 0.218 216 D C 0.322 176.787 176.300 0.275 0.000 1.183 216 D CA -0.164 53.931 54.000 0.158 0.000 0.827 216 D CB -0.120 40.734 40.800 0.089 0.000 1.034 216 D HN 0.198 nan 8.370 nan 0.000 0.510 217 L N 0.501 121.830 121.223 0.176 0.000 2.333 217 L HA 0.539 4.879 4.340 0.000 0.000 0.269 217 L C -0.270 176.648 176.870 0.080 0.000 1.010 217 L CA -1.108 53.839 54.840 0.178 0.000 0.818 217 L CB 2.777 44.893 42.059 0.096 0.000 1.306 217 L HN -0.226 nan 8.230 nan 0.000 0.430 218 I N 3.175 123.786 120.570 0.068 0.000 2.355 218 I HA 0.246 4.416 4.170 0.000 0.000 0.288 218 I C -0.923 175.219 176.117 0.042 0.000 0.999 218 I CA -0.551 60.745 61.300 -0.006 0.000 1.163 218 I CB 1.868 39.817 38.000 -0.086 0.000 1.316 218 I HN 0.285 nan 8.210 nan 0.000 0.454 219 L N 8.686 129.938 121.223 0.048 0.000 2.283 219 L HA 0.489 4.829 4.340 0.000 0.000 0.281 219 L C -1.048 175.834 176.870 0.020 0.000 1.033 219 L CA -0.207 54.663 54.840 0.051 0.000 0.848 219 L CB 0.632 42.762 42.059 0.118 0.000 1.226 219 L HN 0.385 nan 8.230 nan 0.000 0.429 220 L N 4.975 126.199 121.223 0.001 0.000 2.325 220 L HA 0.647 4.987 4.340 0.000 0.000 0.279 220 L C -0.187 176.724 176.870 0.068 0.000 1.054 220 L CA 0.189 55.066 54.840 0.062 0.000 0.804 220 L CB 1.631 43.774 42.059 0.140 0.000 1.200 220 L HN 0.764 nan 8.230 nan 0.000 0.436 221 Q N 2.412 122.290 119.800 0.130 0.000 2.295 221 Q HA 0.370 4.710 4.340 0.000 0.000 0.268 221 Q C -1.815 174.346 176.000 0.268 0.000 1.010 221 Q CA -0.837 55.044 55.803 0.130 0.000 0.856 221 Q CB 1.478 30.137 28.738 -0.132 0.000 1.349 221 Q HN 0.490 nan 8.270 nan 0.000 0.412 222 Y N 5.096 125.493 120.300 0.162 0.000 2.805 222 Y HA 0.438 4.988 4.550 0.000 0.000 0.339 222 Y C 0.311 176.284 175.900 0.121 0.000 1.012 222 Y CA -0.199 57.971 58.100 0.118 0.000 1.262 222 Y CB 0.065 38.543 38.460 0.031 0.000 1.100 222 Y HN 0.819 nan 8.280 nan 0.000 0.559 223 V N 1.388 121.298 119.914 -0.007 0.000 0.683 223 V HA -0.479 3.641 4.120 0.000 0.000 0.092 223 V C 0.814 177.068 176.094 0.268 0.000 0.907 223 V CA 2.133 64.504 62.300 0.118 0.000 3.123 223 V CB -1.091 30.659 31.823 -0.121 0.000 0.264 223 V HN 0.784 nan 8.190 nan 0.000 0.215 224 D N 1.054 121.442 120.400 -0.020 0.000 2.615 224 D HA 0.405 5.045 4.640 0.000 0.000 0.236 224 D C -0.573 175.722 176.300 -0.010 0.000 1.233 224 D CA 0.034 53.970 54.000 -0.107 0.000 0.829 224 D CB 0.146 40.622 40.800 -0.540 0.000 1.024 224 D HN 0.667 nan 8.370 nan 0.000 0.490 225 D N 0.181 120.652 120.400 0.119 0.000 2.593 225 D HA 0.434 5.074 4.640 0.000 0.000 0.251 225 D C -0.769 175.686 176.300 0.259 0.000 1.140 225 D CA -0.383 53.755 54.000 0.230 0.000 0.855 225 D CB 1.730 42.755 40.800 0.376 0.000 1.267 225 D HN -0.008 nan 8.370 nan 0.000 0.532 226 L N 1.595 122.850 121.223 0.053 0.000 2.342 226 L HA 0.662 5.002 4.340 0.000 0.000 0.271 226 L C -0.819 175.804 176.870 -0.412 0.000 1.008 226 L CA -0.852 53.915 54.840 -0.122 0.000 0.818 226 L CB 1.816 43.794 42.059 -0.135 0.000 1.296 226 L HN 0.306 nan 8.230 nan 0.000 0.427 227 L N 2.805 123.717 121.223 -0.519 0.000 2.409 227 L HA 0.725 5.065 4.340 0.000 0.000 0.272 227 L C -1.813 174.924 176.870 -0.221 0.000 0.980 227 L CA -0.609 53.894 54.840 -0.561 0.000 0.826 227 L CB 1.823 43.248 42.059 -1.056 0.000 1.268 227 L HN 0.545 nan 8.230 nan 0.000 0.407 228 L N 4.973 126.130 121.223 -0.110 0.000 2.346 228 L HA 0.923 5.263 4.340 0.000 0.000 0.276 228 L C -0.720 176.213 176.870 0.105 0.000 1.006 228 L CA -0.080 54.761 54.840 0.003 0.000 0.817 228 L CB 1.805 43.857 42.059 -0.011 0.000 1.272 228 L HN 0.726 nan 8.230 nan 0.000 0.421 229 A N 3.893 126.811 122.820 0.163 0.000 2.356 229 A HA 0.972 5.293 4.320 0.000 0.000 0.310 229 A C -0.973 176.776 177.584 0.274 0.000 1.075 229 A CA 0.045 52.231 52.037 0.249 0.000 0.746 229 A CB 1.405 20.610 19.000 0.341 0.000 1.221 229 A HN 1.003 nan 8.150 nan 0.000 0.443 230 A N 0.734 123.665 122.820 0.185 0.000 2.437 230 A HA 0.786 5.106 4.320 0.000 0.000 0.292 230 A C 0.980 178.516 177.584 -0.081 0.000 1.173 230 A CA 0.271 52.347 52.037 0.064 0.000 0.785 230 A CB 0.559 19.575 19.000 0.027 0.000 1.351 230 A HN 1.601 nan 8.150 nan 0.000 0.431 231 T N -2.462 111.926 114.554 -0.277 0.000 3.081 231 T HA 0.278 4.628 4.350 0.000 0.000 0.255 231 T C 0.764 175.429 174.700 -0.059 0.000 1.113 231 T CA 1.022 62.994 62.100 -0.213 0.000 1.082 231 T CB -0.230 68.453 68.868 -0.309 0.000 0.939 231 T HN 1.195 nan 8.240 nan 0.000 0.506 232 S N -0.566 115.036 115.700 -0.162 0.000 2.627 232 S HA 0.396 4.866 4.470 0.000 0.000 0.283 232 S C 0.588 174.749 174.600 -0.731 0.000 1.127 232 S CA -0.555 57.425 58.200 -0.366 0.000 0.863 232 S CB 2.077 65.129 63.200 -0.247 0.000 1.121 232 S HN 0.297 nan 8.310 nan 0.000 0.479 233 E N 0.923 120.374 120.200 -1.249 0.000 2.150 233 E HA -0.112 4.238 4.350 0.000 0.000 0.193 233 E C 1.736 178.030 176.600 -0.510 0.000 0.985 233 E CA 1.202 56.813 56.400 -1.315 0.000 0.814 233 E CB -0.141 28.646 29.700 -1.523 0.000 0.752 233 E HN 0.605 nan 8.360 nan 0.000 0.466 234 L N 1.473 122.475 121.223 -0.368 0.000 1.976 234 L HA -0.190 4.150 4.340 0.000 0.000 0.209 234 L C 1.432 178.236 176.870 -0.110 0.000 1.071 234 L CA 2.445 57.178 54.840 -0.178 0.000 0.746 234 L CB -0.460 41.515 42.059 -0.141 0.000 0.890 234 L HN 0.062 nan 8.230 nan 0.000 0.432 235 D N -1.140 119.185 120.400 -0.124 0.000 2.190 235 D HA -0.257 4.384 4.640 0.000 0.000 0.200 235 D C 2.293 178.575 176.300 -0.030 0.000 0.992 235 D CA 1.505 55.468 54.000 -0.061 0.000 0.854 235 D CB -0.618 40.136 40.800 -0.077 0.000 0.936 235 D HN 0.515 nan 8.370 nan 0.000 0.462 236 C N 0.239 119.502 119.300 -0.062 0.000 2.508 236 C HA -0.103 4.357 4.460 0.000 0.000 0.280 236 C C 2.550 177.568 174.990 0.047 0.000 1.262 236 C CA 0.646 59.667 59.018 0.005 0.000 1.706 236 C CB -0.983 26.778 27.740 0.036 0.000 2.078 236 C HN 0.316 nan 8.230 nan 0.000 0.480 237 Q N -0.091 119.754 119.800 0.075 0.000 1.998 237 Q HA -0.309 4.031 4.340 0.000 0.000 0.209 237 Q C 2.327 178.494 176.000 0.278 0.000 1.002 237 Q CA 2.458 58.425 55.803 0.274 0.000 0.858 237 Q CB -0.354 28.514 28.738 0.216 0.000 0.932 237 Q HN 0.746 nan 8.270 nan 0.000 0.416 238 Q N -0.702 119.179 119.800 0.136 0.000 2.077 238 Q HA -0.181 4.160 4.340 0.000 0.000 0.206 238 Q C 2.157 178.213 176.000 0.093 0.000 0.989 238 Q CA 1.320 57.193 55.803 0.116 0.000 0.853 238 Q CB -0.472 28.310 28.738 0.073 0.000 0.907 238 Q HN 0.523 nan 8.270 nan 0.000 0.418 239 G N 0.492 109.318 108.800 0.044 0.000 2.442 239 G HA2 -0.282 3.678 3.960 0.000 0.000 0.219 239 G HA3 -0.282 3.678 3.960 0.000 0.000 0.219 239 G C 1.376 176.273 174.900 -0.005 0.000 1.141 239 G CA 1.459 46.547 45.100 -0.021 0.000 0.763 239 G HN 0.305 nan 8.290 nan 0.000 0.554 240 T N 0.548 115.102 114.554 -0.001 0.000 2.821 240 T HA -0.052 4.298 4.350 0.000 0.000 0.267 240 T C 2.456 177.075 174.700 -0.136 0.000 1.046 240 T CA 1.042 63.060 62.100 -0.136 0.000 1.139 240 T CB -0.114 68.553 68.868 -0.336 0.000 0.871 240 T HN 0.282 nan 8.240 nan 0.000 0.454 241 R N 1.218 121.774 120.500 0.092 0.000 2.070 241 R HA 0.033 4.373 4.340 0.000 0.000 0.233 241 R C 2.925 179.100 176.300 -0.208 0.000 1.137 241 R CA 1.380 57.415 56.100 -0.108 0.000 0.945 241 R CB -0.670 29.742 30.300 0.187 0.000 0.845 241 R HN 0.373 nan 8.270 nan 0.000 0.430 242 A N 1.419 124.239 122.820 -0.000 0.000 1.978 242 A HA -0.178 4.142 4.320 0.000 0.000 0.220 242 A C 2.054 179.621 177.584 -0.028 0.000 1.170 242 A CA 1.131 53.240 52.037 0.119 0.000 0.636 242 A CB -0.447 18.693 19.000 0.233 0.000 0.810 242 A HN 0.210 nan 8.150 nan 0.000 0.448 243 L N -0.094 120.975 121.223 -0.256 0.000 1.961 243 L HA -0.086 4.254 4.340 0.000 0.000 0.209 243 L C 2.380 178.909 176.870 -0.568 0.000 1.075 243 L CA 1.881 56.309 54.840 -0.687 0.000 0.749 243 L CB -0.990 40.765 42.059 -0.506 0.000 0.890 243 L HN 0.427 nan 8.230 nan 0.000 0.433 244 L N -0.620 120.268 121.223 -0.558 0.000 1.991 244 L HA -0.330 4.011 4.340 0.000 0.000 0.221 244 L C 2.669 179.265 176.870 -0.456 0.000 1.079 244 L CA 1.958 56.421 54.840 -0.629 0.000 0.778 244 L CB -1.030 40.465 42.059 -0.940 0.000 0.893 244 L HN 0.431 nan 8.230 nan 0.000 0.437 245 Q N -0.098 119.451 119.800 -0.419 0.000 2.197 245 Q HA -0.200 4.140 4.340 0.000 0.000 0.207 245 Q C 1.989 177.947 176.000 -0.069 0.000 0.984 245 Q CA 2.561 58.297 55.803 -0.111 0.000 0.869 245 Q CB -0.411 28.351 28.738 0.041 0.000 0.906 245 Q HN 0.465 nan 8.270 nan 0.000 0.426 246 T N 0.166 114.636 114.554 -0.140 0.000 2.904 246 T HA 0.014 4.365 4.350 0.000 0.000 0.267 246 T C 1.601 176.255 174.700 -0.077 0.000 1.059 246 T CA 1.091 63.138 62.100 -0.089 0.000 1.137 246 T CB -0.075 68.685 68.868 -0.180 0.000 0.879 246 T HN 0.231 nan 8.240 nan 0.000 0.467 247 L N 0.634 121.776 121.223 -0.136 0.000 2.109 247 L HA 0.129 4.469 4.340 0.000 0.000 0.207 247 L C 2.961 179.839 176.870 0.013 0.000 1.086 247 L CA 1.027 55.863 54.840 -0.006 0.000 0.760 247 L CB -1.053 40.957 42.059 -0.081 0.000 0.910 247 L HN 0.305 nan 8.230 nan 0.000 0.437 248 G N 0.754 109.522 108.800 -0.054 0.000 2.587 248 G HA2 -0.315 3.645 3.960 0.000 0.000 0.217 248 G HA3 -0.315 3.645 3.960 0.000 0.000 0.217 248 G C 1.244 176.139 174.900 -0.008 0.000 1.240 248 G CA 1.298 46.383 45.100 -0.024 0.000 0.794 248 G HN 0.463 nan 8.290 nan 0.000 0.580 249 N N 0.187 118.889 118.700 0.003 0.000 2.272 249 N HA -0.027 4.713 4.740 0.000 0.000 0.185 249 N C 2.209 177.709 175.510 -0.016 0.000 1.014 249 N CA 0.453 53.505 53.050 0.005 0.000 0.870 249 N CB -0.145 38.356 38.487 0.023 0.000 0.975 249 N HN 0.248 nan 8.380 nan 0.000 0.433 250 L N -0.717 120.496 121.223 -0.016 0.000 2.156 250 L HA -0.015 4.325 4.340 0.000 0.000 0.208 250 L C 1.663 178.402 176.870 -0.217 0.000 1.095 250 L CA 1.128 55.936 54.840 -0.053 0.000 0.770 250 L CB -0.096 42.005 42.059 0.070 0.000 0.914 250 L HN 0.430 nan 8.230 nan 0.000 0.439 251 G N -2.965 105.707 108.800 -0.215 0.000 2.260 251 G HA2 -0.207 3.753 3.960 0.000 0.000 0.179 251 G HA3 -0.207 3.753 3.960 0.000 0.000 0.179 251 G C -0.048 174.671 174.900 -0.302 0.000 1.002 251 G CA -0.591 44.344 45.100 -0.274 0.000 0.677 251 G HN 0.078 nan 8.290 nan 0.000 0.486 252 Y N 0.894 121.213 120.300 0.033 0.000 2.295 252 Y HA 0.798 5.349 4.550 0.000 0.000 0.331 252 Y C 1.118 177.037 175.900 0.031 0.000 1.311 252 Y CA -0.483 57.649 58.100 0.054 0.000 1.430 252 Y CB 0.578 39.069 38.460 0.051 0.000 1.339 252 Y HN -0.052 nan 8.280 nan 0.000 0.552 253 R N 0.759 121.393 120.500 0.224 0.000 2.510 253 R HA 0.593 4.933 4.340 0.000 0.000 0.294 253 R C -1.150 175.251 176.300 0.169 0.000 1.056 253 R CA -0.963 55.231 56.100 0.157 0.000 0.918 253 R CB 1.650 32.041 30.300 0.152 0.000 1.187 253 R HN 0.755 nan 8.270 nan 0.000 0.437 254 A N 1.707 124.634 122.820 0.178 0.000 2.340 254 A HA 0.323 4.643 4.320 0.000 0.000 0.268 254 A C 0.322 178.187 177.584 0.469 0.000 1.100 254 A CA -0.249 51.952 52.037 0.273 0.000 0.803 254 A CB 0.861 19.975 19.000 0.191 0.000 1.043 254 A HN 0.571 nan 8.150 nan 0.000 0.488 255 S N 1.566 117.445 115.700 0.297 0.000 2.455 255 S HA 0.389 4.859 4.470 0.000 0.000 0.278 255 S C 1.092 175.750 174.600 0.096 0.000 1.216 255 S CA -0.078 58.226 58.200 0.175 0.000 1.055 255 S CB 0.464 63.711 63.200 0.078 0.000 0.939 255 S HN 1.260 nan 8.310 nan 0.000 0.494 256 A N 5.583 128.322 122.820 -0.136 0.000 2.021 256 A HA 0.127 4.447 4.320 0.000 0.000 0.216 256 A C 2.013 179.393 177.584 -0.340 0.000 1.163 256 A CA 0.799 52.456 52.037 -0.633 0.000 0.676 256 A CB -0.275 18.102 19.000 -1.037 0.000 0.818 256 A HN 0.819 nan 8.150 nan 0.000 0.453 257 K N 0.167 120.430 120.400 -0.229 0.000 2.097 257 K HA -0.035 4.285 4.320 0.000 0.000 0.205 257 K C 1.053 177.559 176.600 -0.157 0.000 1.050 257 K CA 1.311 57.465 56.287 -0.221 0.000 0.938 257 K CB -0.025 32.394 32.500 -0.135 0.000 0.718 257 K HN 0.367 nan 8.250 nan 0.000 0.442 258 K N 0.241 120.594 120.400 -0.078 0.000 2.493 258 K HA 0.271 4.591 4.320 0.000 0.000 0.207 258 K C -0.534 176.075 176.600 0.014 0.000 1.033 258 K CA -0.353 55.918 56.287 -0.027 0.000 1.161 258 K CB 1.220 33.717 32.500 -0.004 0.000 0.873 258 K HN 0.044 nan 8.250 nan 0.000 0.491 259 A N 1.495 124.329 122.820 0.023 0.000 2.401 259 A HA 0.140 4.460 4.320 0.000 0.000 0.259 259 A C -0.274 177.364 177.584 0.091 0.000 1.103 259 A CA -0.161 51.928 52.037 0.086 0.000 0.789 259 A CB 0.270 19.310 19.000 0.067 0.000 1.035 259 A HN 0.271 nan 8.150 nan 0.000 0.491 260 Q N 1.964 121.788 119.800 0.039 0.000 2.508 260 Q HA 0.340 4.680 4.340 0.000 0.000 0.247 260 Q C -1.344 174.636 176.000 -0.034 0.000 1.047 260 Q CA -0.468 55.347 55.803 0.021 0.000 0.783 260 Q CB 0.910 29.665 28.738 0.028 0.000 1.172 260 Q HN 0.691 nan 8.270 nan 0.000 0.515 261 I N -1.248 119.272 120.570 -0.084 0.000 2.297 261 I HA 0.190 4.360 4.170 0.000 0.000 0.291 261 I C 0.369 176.461 176.117 -0.042 0.000 1.033 261 I CA -1.132 60.042 61.300 -0.209 0.000 1.253 261 I CB 0.525 38.272 38.000 -0.423 0.000 1.396 261 I HN 0.482 nan 8.210 nan 0.000 0.476 262 C N 4.063 123.349 119.300 -0.024 0.000 3.267 262 C HA -0.182 4.279 4.460 0.000 0.000 0.260 262 C C 0.811 176.018 174.990 0.361 0.000 1.396 262 C CA 0.654 59.784 59.018 0.186 0.000 2.176 262 C CB -2.706 25.138 27.740 0.172 0.000 1.417 262 C HN 0.880 nan 8.230 nan 0.000 0.517 263 Q N -0.060 119.868 119.800 0.213 0.000 2.274 263 Q HA 0.501 4.841 4.340 0.000 0.000 0.260 263 Q C 0.596 176.500 176.000 -0.159 0.000 0.974 263 Q CA -0.409 55.457 55.803 0.104 0.000 0.876 263 Q CB 0.838 29.622 28.738 0.077 0.000 1.297 263 Q HN 0.324 nan 8.270 nan 0.000 0.446 264 K N 1.381 121.482 120.400 -0.497 0.000 2.555 264 K HA 0.011 4.331 4.320 0.000 0.000 0.193 264 K C -0.628 175.816 176.600 -0.259 0.000 1.032 264 K CA 0.454 56.264 56.287 -0.796 0.000 1.004 264 K CB 0.106 32.085 32.500 -0.869 0.000 0.804 264 K HN 0.584 nan 8.250 nan 0.000 0.496 265 Q N -0.281 119.516 119.800 -0.006 0.000 2.443 265 Q HA 0.351 4.691 4.340 0.000 0.000 0.258 265 Q C -1.849 174.218 176.000 0.112 0.000 0.967 265 Q CA -0.739 55.134 55.803 0.117 0.000 0.951 265 Q CB 1.552 30.305 28.738 0.024 0.000 1.459 265 Q HN -0.002 nan 8.270 nan 0.000 0.415 266 V N -0.154 119.810 119.914 0.084 0.000 3.216 266 V HA 0.642 4.762 4.120 0.000 0.000 0.302 266 V C -1.532 174.574 176.094 0.020 0.000 1.286 266 V CA -1.089 61.240 62.300 0.048 0.000 1.048 266 V CB 1.949 33.814 31.823 0.070 0.000 1.081 266 V HN 0.800 nan 8.190 nan 0.000 0.442 267 K N 2.107 122.537 120.400 0.049 0.000 2.267 267 K HA 0.386 4.706 4.320 0.000 0.000 0.282 267 K C -2.122 174.566 176.600 0.148 0.000 1.078 267 K CA -0.347 55.981 56.287 0.068 0.000 0.903 267 K CB 0.780 33.307 32.500 0.044 0.000 1.111 267 K HN 0.896 nan 8.250 nan 0.000 0.475 268 Y N 6.199 126.490 120.300 -0.016 0.000 2.332 268 Y HA 0.260 4.810 4.550 0.000 0.000 0.326 268 Y C -0.701 175.226 175.900 0.045 0.000 0.978 268 Y CA -1.357 56.738 58.100 -0.007 0.000 1.205 268 Y CB 0.535 38.963 38.460 -0.052 0.000 1.131 268 Y HN 0.637 nan 8.280 nan 0.000 0.462 269 L N 5.859 126.945 121.223 -0.228 0.000 3.472 269 L HA -0.127 4.213 4.340 0.000 0.000 0.596 269 L C 1.222 177.943 176.870 -0.249 0.000 1.310 269 L CA 1.154 55.807 54.840 -0.311 0.000 0.966 269 L CB -1.540 40.199 42.059 -0.534 0.000 1.626 269 L HN 1.084 nan 8.230 nan 0.000 0.865 270 G N -1.834 106.856 108.800 -0.183 0.000 2.230 270 G HA2 -0.406 3.554 3.960 0.000 0.000 0.270 270 G HA3 -0.406 3.554 3.960 0.000 0.000 0.270 270 G C 0.430 175.160 174.900 -0.284 0.000 0.987 270 G CA 1.146 46.105 45.100 -0.235 0.000 0.664 270 G HN 0.533 nan 8.290 nan 0.000 0.539 271 Y N -1.587 118.656 120.300 -0.095 0.000 2.518 271 Y HA 0.799 5.349 4.550 0.000 0.000 0.332 271 Y C 0.399 176.267 175.900 -0.053 0.000 1.276 271 Y CA -1.024 57.031 58.100 -0.075 0.000 1.418 271 Y CB 1.104 39.505 38.460 -0.098 0.000 1.527 271 Y HN 0.278 nan 8.280 nan 0.000 0.549 272 L N 1.186 122.504 121.223 0.158 0.000 2.482 272 L HA 0.420 4.760 4.340 0.000 0.000 0.263 272 L C -0.827 176.033 176.870 -0.017 0.000 0.957 272 L CA -0.566 54.302 54.840 0.048 0.000 0.836 272 L CB 1.822 43.907 42.059 0.042 0.000 1.324 272 L HN 0.654 nan 8.230 nan 0.000 0.406 273 L N 1.535 122.706 121.223 -0.086 0.000 3.360 273 L HA 0.447 4.787 4.340 0.000 0.000 0.303 273 L C 1.414 178.271 176.870 -0.022 0.000 1.218 273 L CA -0.080 54.653 54.840 -0.178 0.000 1.059 273 L CB 0.107 41.879 42.059 -0.478 0.000 1.468 273 L HN 0.744 nan 8.230 nan 0.000 0.614 274 K N 2.651 123.142 120.400 0.151 0.000 2.057 274 K HA -0.134 4.186 4.320 0.000 0.000 0.207 274 K C 0.902 177.545 176.600 0.072 0.000 1.049 274 K CA 2.347 58.742 56.287 0.179 0.000 0.931 274 K CB 0.141 32.648 32.500 0.011 0.000 0.714 274 K HN 0.789 nan 8.250 nan 0.000 0.440 275 E N -1.985 118.238 120.200 0.038 0.000 2.933 275 E HA 0.225 4.575 4.350 0.000 0.000 0.175 275 E C 0.251 176.860 176.600 0.015 0.000 0.932 275 E CA -0.225 56.187 56.400 0.019 0.000 1.340 275 E CB 1.206 30.906 29.700 0.000 0.000 1.025 275 E HN 0.322 nan 8.360 nan 0.000 0.461 276 G N 0.018 108.826 108.800 0.015 0.000 3.074 276 G HA2 0.262 4.223 3.960 0.000 0.000 0.127 276 G HA3 0.262 4.223 3.960 0.000 0.000 0.127 276 G C -1.144 173.758 174.900 0.003 0.000 1.216 276 G CA -0.082 45.024 45.100 0.009 0.000 1.390 276 G HN 0.035 nan 8.290 nan 0.000 0.676 277 Q N -1.291 118.518 119.800 0.014 0.000 2.854 277 Q HA 0.385 4.725 4.340 0.000 0.000 0.328 277 Q C -0.266 175.765 176.000 0.051 0.000 0.808 277 Q CA -0.758 55.062 55.803 0.028 0.000 0.817 277 Q CB 0.923 29.683 28.738 0.037 0.000 1.377 277 Q HN 0.491 nan 8.270 nan 0.000 0.497 278 R N 0.000 120.559 120.500 0.098 0.000 2.786 278 R HA 0.000 4.340 4.340 0.000 0.000 0.208 278 R CA 0.000 56.154 56.100 0.090 0.000 0.921 278 R CB 0.000 30.373 30.300 0.122 0.000 0.687 278 R HN 0.000 nan 8.270 nan 0.000 0.535