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 3hul_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLRIRVPATT ANLGPGFDSC GLALTLYLTL DIGAEADSWY IEHNIGGGIP DATA SEQUENCE HDETNVIIET ALNLAPNLTP HHLVMTCDIP PARGLGSSSA AVVAGIELAN DATA SEQUENCE TLAELNLSKE EKVRIAAEIE GHPDNVAPAV LGNWVVGAKL DGEDFYVRHL DATA SEQUENCE FPXCALIAFI PKAELLXXXX XXXXPDTLPF KEAVQASSIA NVMIAAILRN DATA SEQUENCE DMTLAGEMME RDLWXXXXXS QLVPHLAQIR DVAKNQGAYA ACLSGAGPTV DATA SEQUENCE LVFAPRNLAN KLQTSLQTLE IDADVLLLDV EGSGAEVFRE G 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.559 174.600 -0.069 0.000 1.055 0 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 0 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 1 L N 1.991 123.166 121.223 -0.080 0.000 2.513 1 L HA 0.480 4.819 4.340 -0.000 0.000 0.272 1 L C -0.085 176.647 176.870 -0.230 0.000 1.187 1 L CA 0.824 55.578 54.840 -0.143 0.000 0.895 1 L CB -0.189 41.806 42.059 -0.107 0.000 1.147 1 L HN 0.665 nan 8.230 nan 0.000 0.483 2 R N 6.281 126.519 120.500 -0.437 0.000 2.750 2 R HA 0.624 4.964 4.340 -0.000 0.000 0.281 2 R C -1.173 174.726 176.300 -0.669 0.000 0.972 2 R CA -0.724 55.007 56.100 -0.615 0.000 0.912 2 R CB 1.614 31.329 30.300 -0.974 0.000 1.187 2 R HN 0.593 nan 8.270 nan 0.000 0.464 3 I N 1.609 121.945 120.570 -0.391 0.000 2.499 3 I HA 0.436 4.606 4.170 -0.000 0.000 0.288 3 I C -0.043 176.024 176.117 -0.082 0.000 1.048 3 I CA -0.691 60.487 61.300 -0.203 0.000 1.062 3 I CB 2.322 40.253 38.000 -0.115 0.000 1.238 3 I HN 0.218 nan 8.210 nan 0.000 0.426 4 R N 5.677 126.219 120.500 0.069 0.000 2.621 4 R HA 0.824 5.164 4.340 -0.000 0.000 0.292 4 R C -1.951 174.427 176.300 0.130 0.000 0.969 4 R CA -0.521 55.660 56.100 0.135 0.000 0.887 4 R CB 2.332 32.767 30.300 0.226 0.000 1.180 4 R HN 0.450 nan 8.270 nan 0.000 0.450 5 V N 5.766 125.763 119.914 0.139 0.000 2.686 5 V HA 0.459 4.578 4.120 -0.000 0.000 0.306 5 V C -2.320 173.876 176.094 0.170 0.000 1.065 5 V CA -1.723 60.647 62.300 0.115 0.000 0.894 5 V CB 2.045 33.891 31.823 0.039 0.000 1.004 5 V HN 0.761 nan 8.190 nan 0.000 0.424 6 P HA 0.441 nan 4.420 nan 0.000 0.279 6 P C -0.442 176.824 177.300 -0.056 0.000 1.252 6 P CA -0.281 62.850 63.100 0.051 0.000 0.811 6 P CB 1.379 33.118 31.700 0.065 0.000 1.035 7 A N 2.106 124.838 122.820 -0.147 0.000 2.448 7 A HA 0.530 4.850 4.320 -0.000 0.000 0.239 7 A C 0.428 177.953 177.584 -0.098 0.000 1.080 7 A CA 0.509 52.472 52.037 -0.124 0.000 0.779 7 A CB -0.714 18.190 19.000 -0.161 0.000 1.026 7 A HN 0.701 nan 8.150 nan 0.000 0.499 8 T N -1.802 112.708 114.554 -0.073 0.000 2.923 8 T HA 0.594 4.944 4.350 -0.000 0.000 0.311 8 T C -0.577 174.100 174.700 -0.038 0.000 1.183 8 T CA -0.279 61.788 62.100 -0.053 0.000 1.020 8 T CB 1.602 70.445 68.868 -0.042 0.000 1.165 8 T HN 0.912 nan 8.240 nan 0.000 0.482 9 T N 0.938 115.477 114.554 -0.025 0.000 2.786 9 T HA 0.729 5.079 4.350 -0.000 0.000 0.283 9 T C -0.114 174.602 174.700 0.028 0.000 0.992 9 T CA -0.173 61.931 62.100 0.005 0.000 0.954 9 T CB 0.358 69.239 68.868 0.021 0.000 0.934 9 T HN 1.118 nan 8.240 nan 0.000 0.440 10 A N 3.941 126.779 122.820 0.029 0.000 2.309 10 A HA 0.741 5.061 4.320 -0.000 0.000 0.317 10 A C 0.672 178.267 177.584 0.018 0.000 1.134 10 A CA -0.543 51.508 52.037 0.024 0.000 0.866 10 A CB 0.452 19.464 19.000 0.020 0.000 1.329 10 A HN 1.157 nan 8.150 nan 0.000 0.477 11 N N -1.009 117.683 118.700 -0.015 0.000 2.758 11 N HA -0.125 4.615 4.740 -0.000 0.000 0.248 11 N C -0.920 174.644 175.510 0.089 0.000 1.076 11 N CA -0.008 53.040 53.050 -0.005 0.000 0.696 11 N CB -1.019 37.447 38.487 -0.035 0.000 0.979 11 N HN 0.630 nan 8.380 nan 0.000 0.550 12 L N 1.494 122.769 121.223 0.087 0.000 2.597 12 L HA 0.099 4.439 4.340 -0.000 0.000 0.271 12 L C 1.844 178.765 176.870 0.085 0.000 1.157 12 L CA 1.325 56.204 54.840 0.065 0.000 0.928 12 L CB -0.204 41.875 42.059 0.034 0.000 1.216 12 L HN 0.579 nan 8.230 nan 0.000 0.481 13 G N 6.057 114.898 108.800 0.068 0.000 2.596 13 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.295 13 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.295 13 G C -2.001 173.030 174.900 0.218 0.000 1.240 13 G CA 0.018 45.178 45.100 0.100 0.000 0.985 13 G HN 0.611 nan 8.290 nan 0.000 0.555 14 P HA 0.267 nan 4.420 nan 0.000 0.255 14 P C 0.948 178.576 177.300 0.546 0.000 1.357 14 P CA 0.950 64.364 63.100 0.523 0.000 0.839 14 P CB 0.046 31.956 31.700 0.349 0.000 1.356 15 G N 0.217 109.198 108.800 0.302 0.000 3.325 15 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.242 15 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.242 15 G C -0.330 174.625 174.900 0.093 0.000 1.120 15 G CA -0.360 44.863 45.100 0.205 0.000 1.778 15 G HN 0.176 nan 8.290 nan 0.000 0.610 16 F N 1.162 121.006 119.950 -0.176 0.000 2.602 16 F HA 0.103 4.629 4.527 -0.000 0.000 0.385 16 F C 0.819 176.449 175.800 -0.283 0.000 1.063 16 F CA 0.197 57.990 58.000 -0.346 0.000 1.233 16 F CB 0.557 39.068 39.000 -0.815 0.000 1.067 16 F HN 0.375 nan 8.300 nan 0.000 0.564 17 D N 2.664 122.608 120.400 -0.759 0.000 2.882 17 D HA -0.264 4.376 4.640 -0.000 0.000 0.229 17 D C 0.786 177.001 176.300 -0.142 0.000 1.167 17 D CA 1.315 55.058 54.000 -0.429 0.000 0.759 17 D CB -1.168 39.410 40.800 -0.370 0.000 1.088 17 D HN 0.494 nan 8.370 nan 0.000 0.425 18 S N -2.309 113.340 115.700 -0.085 0.000 3.624 18 S HA 0.175 4.645 4.470 -0.000 0.000 0.244 18 S C 0.350 174.987 174.600 0.063 0.000 1.115 18 S CA 0.469 58.674 58.200 0.009 0.000 0.820 18 S CB 0.543 63.763 63.200 0.034 0.000 0.964 18 S HN 0.335 nan 8.310 nan 0.000 0.508 19 C N 2.319 121.685 119.300 0.109 0.000 2.341 19 C HA 0.912 5.372 4.460 -0.000 0.000 0.338 19 C C 0.736 175.835 174.990 0.182 0.000 1.257 19 C CA -0.297 58.856 59.018 0.225 0.000 1.883 19 C CB 0.149 28.111 27.740 0.369 0.000 2.334 19 C HN 0.728 nan 8.230 nan 0.000 0.524 20 G N 1.528 110.466 108.800 0.230 0.000 2.660 20 G HA2 0.687 4.646 3.960 -0.000 0.000 0.290 20 G HA3 0.687 4.646 3.960 -0.000 0.000 0.290 20 G C -2.242 172.767 174.900 0.181 0.000 1.432 20 G CA -0.379 44.806 45.100 0.142 0.000 0.807 20 G HN 0.666 nan 8.290 nan 0.000 0.485 21 L N 0.427 121.685 121.223 0.058 0.000 2.505 21 L HA 0.821 5.161 4.340 -0.000 0.000 0.266 21 L C 0.113 176.964 176.870 -0.031 0.000 0.954 21 L CA -0.516 54.322 54.840 -0.004 0.000 0.852 21 L CB 1.602 43.530 42.059 -0.219 0.000 1.282 21 L HN 1.167 nan 8.230 nan 0.000 0.403 22 A N 5.470 128.283 122.820 -0.012 0.000 2.371 22 A HA 0.768 5.088 4.320 -0.000 0.000 0.257 22 A C -0.859 176.694 177.584 -0.053 0.000 1.089 22 A CA -0.232 51.789 52.037 -0.027 0.000 0.794 22 A CB 0.283 19.285 19.000 0.004 0.000 1.029 22 A HN 0.747 nan 8.150 nan 0.000 0.488 23 L N 0.477 121.642 121.223 -0.097 0.000 2.350 23 L HA 0.463 4.803 4.340 -0.000 0.000 0.260 23 L C 0.688 177.411 176.870 -0.245 0.000 1.015 23 L CA -0.778 53.978 54.840 -0.140 0.000 0.821 23 L CB 2.466 44.433 42.059 -0.154 0.000 1.370 23 L HN 0.805 nan 8.230 nan 0.000 0.416 24 T N -0.081 114.328 114.554 -0.240 0.000 4.099 24 T HA 0.467 4.817 4.350 -0.000 0.000 0.223 24 T C -0.216 174.114 174.700 -0.616 0.000 0.968 24 T CA -0.093 61.783 62.100 -0.375 0.000 0.966 24 T CB -1.042 67.781 68.868 -0.074 0.000 1.328 24 T HN 0.234 nan 8.240 nan 0.000 0.783 25 L N 1.483 122.216 121.223 -0.815 0.000 2.388 25 L HA 0.660 5.000 4.340 -0.000 0.000 0.264 25 L C -1.202 175.174 176.870 -0.822 0.000 0.998 25 L CA -1.515 52.936 54.840 -0.648 0.000 0.817 25 L CB 2.155 44.040 42.059 -0.291 0.000 1.338 25 L HN 0.277 nan 8.230 nan 0.000 0.414 26 Y N 1.840 122.132 120.300 -0.014 0.000 2.512 26 Y HA 0.528 5.078 4.550 -0.000 0.000 0.348 26 Y C -0.653 175.238 175.900 -0.015 0.000 0.990 26 Y CA -0.968 57.128 58.100 -0.007 0.000 1.033 26 Y CB 1.955 40.423 38.460 0.013 0.000 1.259 26 Y HN 0.216 nan 8.280 nan 0.000 0.461 27 L N 2.876 124.186 121.223 0.146 0.000 2.265 27 L HA 0.649 4.989 4.340 -0.000 0.000 0.289 27 L C -0.639 176.281 176.870 0.082 0.000 1.033 27 L CA -0.276 54.602 54.840 0.064 0.000 0.814 27 L CB 0.611 42.674 42.059 0.006 0.000 1.203 27 L HN 0.692 nan 8.230 nan 0.000 0.423 28 T N 6.790 121.379 114.554 0.057 0.000 2.786 28 T HA 0.571 4.921 4.350 -0.000 0.000 0.283 28 T C -0.134 174.563 174.700 -0.006 0.000 0.992 28 T CA -0.319 61.802 62.100 0.035 0.000 0.954 28 T CB 0.912 69.811 68.868 0.051 0.000 0.934 28 T HN 0.454 nan 8.240 nan 0.000 0.440 29 L N 3.021 124.221 121.223 -0.039 0.000 2.317 29 L HA 0.541 4.881 4.340 -0.000 0.000 0.281 29 L C -0.133 176.690 176.870 -0.078 0.000 1.024 29 L CA -0.858 53.953 54.840 -0.048 0.000 0.810 29 L CB 1.351 43.378 42.059 -0.054 0.000 1.240 29 L HN 0.526 nan 8.230 nan 0.000 0.427 30 D N 4.192 124.568 120.400 -0.040 0.000 2.453 30 D HA 0.352 4.992 4.640 -0.000 0.000 0.238 30 D C -0.519 175.778 176.300 -0.004 0.000 1.088 30 D CA -0.355 53.619 54.000 -0.043 0.000 0.854 30 D CB 1.049 41.842 40.800 -0.012 0.000 1.076 30 D HN 0.245 nan 8.370 nan 0.000 0.533 31 I N 3.258 123.809 120.570 -0.031 0.000 2.379 31 I HA 0.348 4.518 4.170 -0.000 0.000 0.290 31 I C 1.408 177.558 176.117 0.055 0.000 1.063 31 I CA -0.266 61.033 61.300 -0.001 0.000 1.351 31 I CB 1.445 39.391 38.000 -0.090 0.000 1.410 31 I HN 0.297 nan 8.210 nan 0.000 0.505 32 G N 4.158 113.044 108.800 0.144 0.000 2.641 32 G HA2 0.684 4.644 3.960 -0.000 0.000 0.239 32 G HA3 0.684 4.644 3.960 -0.000 0.000 0.239 32 G C -0.295 174.747 174.900 0.237 0.000 1.402 32 G CA -0.569 44.633 45.100 0.171 0.000 1.046 32 G HN 0.738 nan 8.290 nan 0.000 0.565 33 A N -0.583 122.316 122.820 0.131 0.000 2.425 33 A HA 0.409 4.729 4.320 -0.000 0.000 0.242 33 A C 0.583 178.011 177.584 -0.261 0.000 1.077 33 A CA -0.163 51.873 52.037 -0.001 0.000 0.781 33 A CB -0.093 18.899 19.000 -0.014 0.000 1.020 33 A HN 0.604 nan 8.150 nan 0.000 0.494 34 E N -0.080 119.820 120.200 -0.500 0.000 2.436 34 E HA 0.361 4.711 4.350 -0.000 0.000 0.262 34 E C 0.191 176.455 176.600 -0.560 0.000 1.063 34 E CA 0.782 56.692 56.400 -0.816 0.000 0.944 34 E CB 0.436 29.795 29.700 -0.569 0.000 0.950 34 E HN 0.840 nan 8.360 nan 0.000 0.444 35 A N 1.318 123.777 122.820 -0.601 0.000 2.515 35 A HA 0.187 4.507 4.320 -0.000 0.000 0.299 35 A C 0.075 177.434 177.584 -0.376 0.000 1.179 35 A CA -0.487 51.251 52.037 -0.499 0.000 0.656 35 A CB 1.164 19.667 19.000 -0.827 0.000 1.306 35 A HN 0.590 nan 8.150 nan 0.000 0.459 36 D N -0.100 120.152 120.400 -0.247 0.000 2.219 36 D HA 0.082 4.722 4.640 -0.000 0.000 0.205 36 D C 0.745 176.953 176.300 -0.152 0.000 0.970 36 D CA 2.111 56.017 54.000 -0.156 0.000 0.851 36 D CB 0.137 40.891 40.800 -0.078 0.000 0.943 36 D HN 0.887 nan 8.370 nan 0.000 0.488 37 S N -2.557 113.040 115.700 -0.171 0.000 2.615 37 S HA 0.444 4.914 4.470 -0.000 0.000 0.269 37 S C -1.406 173.144 174.600 -0.085 0.000 1.161 37 S CA -1.155 56.987 58.200 -0.097 0.000 0.817 37 S CB -0.030 63.212 63.200 0.070 0.000 1.131 37 S HN 0.118 nan 8.310 nan 0.000 0.467 38 W N 0.986 122.352 121.300 0.110 0.000 2.266 38 W HA 0.609 5.268 4.660 -0.000 0.000 0.317 38 W C -0.387 176.314 176.519 0.303 0.000 1.310 38 W CA 0.207 57.651 57.345 0.164 0.000 1.207 38 W CB 0.464 29.993 29.460 0.114 0.000 1.199 38 W HN 0.701 nan 8.180 nan 0.000 0.544 39 Y N 3.810 124.392 120.300 0.469 0.000 2.457 39 Y HA 0.596 5.146 4.550 -0.000 0.000 0.343 39 Y C -0.973 175.125 175.900 0.330 0.000 0.994 39 Y CA -1.829 56.489 58.100 0.362 0.000 1.031 39 Y CB 1.127 39.753 38.460 0.275 0.000 1.246 39 Y HN 0.274 nan 8.280 nan 0.000 0.449 40 I N 5.333 125.661 120.570 -0.403 0.000 2.382 40 I HA 0.285 4.455 4.170 -0.000 0.000 0.286 40 I C -0.464 175.315 176.117 -0.564 0.000 1.002 40 I CA -0.767 60.369 61.300 -0.274 0.000 1.135 40 I CB 1.675 39.622 38.000 -0.087 0.000 1.288 40 I HN 0.586 nan 8.210 nan 0.000 0.448 41 E N 7.264 127.335 120.200 -0.214 0.000 2.289 41 E HA 0.316 4.666 4.350 -0.000 0.000 0.278 41 E C -1.197 175.457 176.600 0.089 0.000 1.032 41 E CA -0.206 56.189 56.400 -0.009 0.000 0.854 41 E CB 0.714 30.511 29.700 0.161 0.000 1.046 41 E HN 0.713 nan 8.360 nan 0.000 0.409 42 H N 1.252 120.376 119.070 0.090 0.000 2.987 42 H HA 0.249 4.805 4.556 -0.000 0.000 0.316 42 H C -1.369 174.028 175.328 0.116 0.000 1.380 42 H CA -1.004 55.068 56.048 0.040 0.000 1.160 42 H CB 0.300 30.010 29.762 -0.087 0.000 1.865 42 H HN 0.394 nan 8.280 nan 0.000 0.521 43 N N 1.659 120.528 118.700 0.280 0.000 2.541 43 N HA 0.161 4.901 4.740 -0.000 0.000 0.297 43 N C -0.117 175.537 175.510 0.241 0.000 1.503 43 N CA -0.318 52.863 53.050 0.219 0.000 0.919 43 N CB -0.055 38.499 38.487 0.113 0.000 1.305 43 N HN 0.727 nan 8.380 nan 0.000 0.501 44 I N 0.079 120.878 120.570 0.383 0.000 2.761 44 I HA 0.039 4.209 4.170 -0.000 0.000 0.261 44 I C 1.399 177.570 176.117 0.090 0.000 1.198 44 I CA 0.935 62.290 61.300 0.091 0.000 1.482 44 I CB -0.409 37.484 38.000 -0.179 0.000 1.100 44 I HN 0.464 nan 8.210 nan 0.000 0.445 45 G N 0.363 109.267 108.800 0.174 0.000 2.681 45 G HA2 0.093 4.053 3.960 -0.000 0.000 0.220 45 G HA3 0.093 4.053 3.960 -0.000 0.000 0.220 45 G C 0.368 175.324 174.900 0.094 0.000 1.353 45 G CA -0.540 44.632 45.100 0.120 0.000 0.872 45 G HN 0.946 nan 8.290 nan 0.000 0.557 46 G N -1.377 107.461 108.800 0.064 0.000 2.598 46 G HA2 0.335 4.295 3.960 -0.000 0.000 0.269 46 G HA3 0.335 4.295 3.960 -0.000 0.000 0.269 46 G C 1.323 176.258 174.900 0.059 0.000 1.289 46 G CA 1.294 46.421 45.100 0.044 0.000 0.926 46 G HN 2.532 nan 8.290 nan 0.000 0.567 47 G N -0.641 108.182 108.800 0.038 0.000 3.782 47 G HA2 0.476 4.436 3.960 -0.000 0.000 0.288 47 G HA3 0.476 4.436 3.960 -0.000 0.000 0.288 47 G C 0.409 175.329 174.900 0.033 0.000 1.300 47 G CA -0.198 44.928 45.100 0.045 0.000 1.261 47 G HN 0.609 nan 8.290 nan 0.000 0.591 48 I N 2.074 122.662 120.570 0.030 0.000 2.329 48 I HA 0.205 4.375 4.170 -0.000 0.000 0.295 48 I C -2.053 174.077 176.117 0.023 0.000 1.109 48 I CA -2.733 58.548 61.300 -0.033 0.000 1.297 48 I CB 0.482 38.369 38.000 -0.188 0.000 1.433 48 I HN 0.002 nan 8.210 nan 0.000 0.509 49 P HA 0.101 nan 4.420 nan 0.000 0.271 49 P C 0.367 177.654 177.300 -0.022 0.000 1.233 49 P CA 0.067 63.203 63.100 0.061 0.000 0.789 49 P CB 0.541 32.271 31.700 0.049 0.000 0.951 50 H N -0.520 118.579 119.070 0.047 0.000 2.592 50 H HA 0.124 4.680 4.556 -0.000 0.000 0.279 50 H C 0.139 175.456 175.328 -0.019 0.000 1.089 50 H CA -0.021 55.971 56.048 -0.093 0.000 1.150 50 H CB 0.482 30.104 29.762 -0.233 0.000 1.575 50 H HN 0.550 nan 8.280 nan 0.000 0.547 51 D N -0.284 120.216 120.400 0.166 0.000 2.758 51 D HA -0.070 4.569 4.640 -0.000 0.000 0.262 51 D C 1.282 177.650 176.300 0.113 0.000 1.113 51 D CA -0.531 53.594 54.000 0.209 0.000 1.114 51 D CB 0.325 41.257 40.800 0.221 0.000 1.363 51 D HN 0.101 nan 8.370 nan 0.000 0.617 52 E N -0.315 119.964 120.200 0.131 0.000 2.393 52 E HA -0.203 4.147 4.350 -0.000 0.000 0.201 52 E C 0.995 177.558 176.600 -0.062 0.000 1.025 52 E CA 1.763 58.156 56.400 -0.012 0.000 0.856 52 E CB -0.644 29.108 29.700 0.087 0.000 0.771 52 E HN 0.553 nan 8.360 nan 0.000 0.526 53 T N -1.468 113.080 114.554 -0.010 0.000 3.067 53 T HA -0.036 4.314 4.350 -0.000 0.000 0.257 53 T C 1.057 175.728 174.700 -0.048 0.000 1.105 53 T CA -0.153 61.934 62.100 -0.022 0.000 1.104 53 T CB -0.316 68.558 68.868 0.010 0.000 0.925 53 T HN 0.035 nan 8.240 nan 0.000 0.498 54 N N 1.774 120.441 118.700 -0.056 0.000 2.292 54 N HA -0.059 4.681 4.740 -0.000 0.000 0.258 54 N C 1.403 176.841 175.510 -0.119 0.000 1.261 54 N CA 0.140 53.137 53.050 -0.088 0.000 0.845 54 N CB 1.108 39.534 38.487 -0.101 0.000 1.064 54 N HN 0.000 nan 8.380 nan 0.000 0.471 55 V N 5.883 125.731 119.914 -0.109 0.000 2.278 55 V HA -0.305 3.814 4.120 -0.000 0.000 0.251 55 V C 2.284 178.296 176.094 -0.137 0.000 1.062 55 V CA 1.833 64.067 62.300 -0.110 0.000 1.038 55 V CB -0.446 31.321 31.823 -0.095 0.000 0.646 55 V HN 0.675 nan 8.190 nan 0.000 0.447 56 I N -0.465 120.016 120.570 -0.149 0.000 2.118 56 I HA -0.312 3.858 4.170 -0.000 0.000 0.241 56 I C 2.255 178.229 176.117 -0.238 0.000 1.070 56 I CA 2.106 63.306 61.300 -0.167 0.000 1.327 56 I CB -0.459 37.450 38.000 -0.151 0.000 1.034 56 I HN 0.252 nan 8.210 nan 0.000 0.405 57 I N 0.392 120.778 120.570 -0.307 0.000 2.202 57 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 57 I C 2.503 178.371 176.117 -0.415 0.000 1.091 57 I CA 1.364 62.348 61.300 -0.527 0.000 1.368 57 I CB -0.512 37.093 38.000 -0.658 0.000 1.058 57 I HN 0.220 nan 8.210 nan 0.000 0.410 58 E N 0.540 120.584 120.200 -0.260 0.000 2.118 58 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 58 E C 2.163 178.673 176.600 -0.150 0.000 0.992 58 E CA 1.907 58.202 56.400 -0.174 0.000 0.804 58 E CB -0.304 29.328 29.700 -0.114 0.000 0.741 58 E HN 0.503 nan 8.360 nan 0.000 0.458 59 T N 1.226 115.690 114.554 -0.151 0.000 2.674 59 T HA -0.147 4.202 4.350 -0.000 0.000 0.265 59 T C 2.095 176.718 174.700 -0.128 0.000 1.039 59 T CA 1.295 63.323 62.100 -0.121 0.000 1.150 59 T CB -0.312 68.488 68.868 -0.113 0.000 0.864 59 T HN 0.272 nan 8.240 nan 0.000 0.427 60 A N 1.553 124.266 122.820 -0.178 0.000 1.873 60 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 60 A C 2.301 179.812 177.584 -0.121 0.000 1.193 60 A CA 1.497 53.435 52.037 -0.165 0.000 0.629 60 A CB -1.051 17.794 19.000 -0.259 0.000 0.826 60 A HN 0.494 nan 8.150 nan 0.000 0.447 61 L N -0.393 120.733 121.223 -0.161 0.000 2.265 61 L HA -0.189 4.151 4.340 -0.000 0.000 0.215 61 L C 2.204 179.052 176.870 -0.037 0.000 1.117 61 L CA 1.249 56.048 54.840 -0.067 0.000 0.782 61 L CB -0.639 41.377 42.059 -0.073 0.000 0.914 61 L HN 0.504 nan 8.230 nan 0.000 0.441 62 N N -0.278 118.388 118.700 -0.057 0.000 2.331 62 N HA -0.113 4.627 4.740 -0.000 0.000 0.180 62 N C 1.667 177.160 175.510 -0.028 0.000 1.019 62 N CA 0.704 53.731 53.050 -0.039 0.000 0.881 62 N CB 0.114 38.572 38.487 -0.048 0.000 0.972 62 N HN 0.212 nan 8.380 nan 0.000 0.435 63 L N 0.017 121.221 121.223 -0.032 0.000 2.249 63 L HA 0.172 4.512 4.340 -0.000 0.000 0.207 63 L C 0.602 177.470 176.870 -0.003 0.000 1.090 63 L CA 0.515 55.343 54.840 -0.021 0.000 0.802 63 L CB 0.263 42.305 42.059 -0.028 0.000 0.947 63 L HN -0.037 nan 8.230 nan 0.000 0.453 64 A N -1.230 121.595 122.820 0.007 0.000 2.943 64 A HA 0.558 4.878 4.320 -0.000 0.000 0.327 64 A C -2.061 175.557 177.584 0.057 0.000 1.141 64 A CA -0.822 51.235 52.037 0.034 0.000 0.773 64 A CB 0.249 19.279 19.000 0.049 0.000 1.143 64 A HN -0.052 nan 8.150 nan 0.000 0.463 65 P HA -0.089 nan 4.420 nan 0.000 0.218 65 P C 0.735 178.087 177.300 0.087 0.000 1.149 65 P CA 1.172 64.306 63.100 0.057 0.000 0.817 65 P CB 0.267 31.990 31.700 0.037 0.000 0.785 66 N N -0.829 117.916 118.700 0.075 0.000 2.314 66 N HA 0.077 4.817 4.740 -0.000 0.000 0.200 66 N C 0.388 175.952 175.510 0.090 0.000 1.135 66 N CA 0.007 53.100 53.050 0.071 0.000 0.835 66 N CB -0.396 38.118 38.487 0.045 0.000 0.989 66 N HN 0.214 nan 8.380 nan 0.000 0.478 67 L N 1.331 122.639 121.223 0.142 0.000 2.543 67 L HA -0.042 4.297 4.340 -0.000 0.000 0.285 67 L C 0.467 177.425 176.870 0.146 0.000 1.236 67 L CA 0.555 55.512 54.840 0.195 0.000 0.871 67 L CB 0.073 42.349 42.059 0.362 0.000 1.121 67 L HN 0.007 nan 8.230 nan 0.000 0.501 68 T N 4.640 119.224 114.554 0.050 0.000 2.851 68 T HA 0.208 4.558 4.350 -0.000 0.000 0.298 68 T C -2.111 172.375 174.700 -0.357 0.000 0.977 68 T CA -0.957 61.067 62.100 -0.127 0.000 1.126 68 T CB 0.922 69.699 68.868 -0.152 0.000 0.916 68 T HN 0.368 nan 8.240 nan 0.000 0.529 69 P HA 0.118 nan 4.420 nan 0.000 0.269 69 P C -0.163 176.398 177.300 -1.231 0.000 1.217 69 P CA 0.031 62.084 63.100 -1.744 0.000 0.783 69 P CB 0.472 31.429 31.700 -1.238 0.000 0.898 70 H N -0.623 117.703 119.070 -1.239 0.000 2.985 70 H HA 0.306 4.862 4.556 -0.000 0.000 0.360 70 H C -0.340 174.898 175.328 -0.151 0.000 1.221 70 H CA -0.447 55.321 56.048 -0.467 0.000 1.121 70 H CB 1.403 31.073 29.762 -0.155 0.000 1.854 70 H HN 0.587 nan 8.280 nan 0.000 0.551 71 H N 0.631 119.795 119.070 0.156 0.000 2.481 71 H HA 0.428 4.983 4.556 -0.000 0.000 0.339 71 H C -0.534 174.928 175.328 0.223 0.000 1.131 71 H CA -0.598 55.583 56.048 0.222 0.000 1.301 71 H CB 1.152 31.019 29.762 0.174 0.000 1.476 71 H HN 0.126 nan 8.280 nan 0.000 0.529 72 L N 1.719 123.143 121.223 0.335 0.000 2.415 72 L HA 0.472 4.812 4.340 -0.000 0.000 0.256 72 L C -1.085 175.866 176.870 0.136 0.000 1.010 72 L CA -0.881 54.077 54.840 0.197 0.000 0.826 72 L CB 2.090 44.249 42.059 0.167 0.000 1.405 72 L HN 0.326 nan 8.230 nan 0.000 0.410 73 V N 1.452 121.421 119.914 0.091 0.000 2.540 73 V HA 0.590 4.710 4.120 -0.000 0.000 0.302 73 V C -0.376 175.745 176.094 0.045 0.000 1.035 73 V CA -0.458 61.886 62.300 0.072 0.000 0.873 73 V CB 1.842 33.706 31.823 0.069 0.000 0.992 73 V HN 0.725 nan 8.190 nan 0.000 0.428 74 M N 3.286 122.916 119.600 0.051 0.000 2.190 74 M HA 0.480 4.960 4.480 -0.000 0.000 0.312 74 M C -0.817 175.503 176.300 0.033 0.000 0.990 74 M CA -0.100 55.212 55.300 0.021 0.000 0.927 74 M CB 1.975 34.565 32.600 -0.017 0.000 1.571 74 M HN 0.749 nan 8.290 nan 0.000 0.427 75 T N 2.888 117.455 114.554 0.023 0.000 2.823 75 T HA 0.501 4.851 4.350 -0.000 0.000 0.279 75 T C -1.383 173.329 174.700 0.019 0.000 0.998 75 T CA -0.409 61.710 62.100 0.032 0.000 0.994 75 T CB 1.166 70.061 68.868 0.045 0.000 0.960 75 T HN 0.789 nan 8.240 nan 0.000 0.448 76 C N 4.688 123.992 119.300 0.008 0.000 2.727 76 C HA 0.405 4.865 4.460 -0.000 0.000 0.369 76 C C -0.057 174.929 174.990 -0.006 0.000 1.067 76 C CA -0.821 58.193 59.018 -0.005 0.000 1.273 76 C CB 0.292 27.998 27.740 -0.057 0.000 1.778 76 C HN 1.018 nan 8.230 nan 0.000 0.467 77 D N 3.815 124.219 120.400 0.007 0.000 2.424 77 D HA 0.138 4.778 4.640 -0.000 0.000 0.220 77 D C 0.213 176.487 176.300 -0.042 0.000 1.150 77 D CA -0.068 53.926 54.000 -0.010 0.000 0.831 77 D CB -0.102 40.702 40.800 0.007 0.000 0.981 77 D HN 0.644 nan 8.370 nan 0.000 0.500 78 I N 1.814 122.353 120.570 -0.051 0.000 2.308 78 I HA 0.210 4.380 4.170 -0.000 0.000 0.293 78 I C -2.193 173.891 176.117 -0.055 0.000 1.078 78 I CA -1.924 59.336 61.300 -0.066 0.000 1.292 78 I CB 0.624 38.581 38.000 -0.072 0.000 1.423 78 I HN -0.345 nan 8.210 nan 0.000 0.493 79 P HA 0.130 nan 4.420 nan 0.000 0.267 79 P C -2.413 174.863 177.300 -0.039 0.000 1.205 79 P CA -0.916 62.161 63.100 -0.037 0.000 0.765 79 P CB -0.124 31.559 31.700 -0.027 0.000 0.828 80 P HA 0.072 nan 4.420 nan 0.000 0.269 80 P C -0.042 177.243 177.300 -0.026 0.000 1.209 80 P CA 0.324 63.399 63.100 -0.042 0.000 0.776 80 P CB 0.190 31.862 31.700 -0.048 0.000 0.876 81 A N 1.668 124.475 122.820 -0.022 0.000 2.665 81 A HA -0.249 4.071 4.320 -0.000 0.000 0.301 81 A C 1.175 178.756 177.584 -0.005 0.000 1.509 81 A CA 1.062 53.093 52.037 -0.010 0.000 0.789 81 A CB -2.056 16.941 19.000 -0.006 0.000 1.024 81 A HN 0.515 nan 8.150 nan 0.000 0.460 82 R N -0.967 119.528 120.500 -0.008 0.000 2.508 82 R HA 0.414 4.754 4.340 -0.000 0.000 0.300 82 R C 1.567 177.868 176.300 0.002 0.000 0.970 82 R CA 1.415 57.514 56.100 -0.002 0.000 1.102 82 R CB 0.032 30.328 30.300 -0.007 0.000 1.246 82 R HN 1.789 nan 8.270 nan 0.000 0.539 83 G N 0.237 109.038 108.800 0.002 0.000 2.141 83 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.242 83 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.242 83 G C 0.288 175.187 174.900 -0.002 0.000 0.982 83 G CA 0.319 45.424 45.100 0.008 0.000 0.662 83 G HN 0.312 nan 8.290 nan 0.000 0.527 84 L N 0.161 121.374 121.223 -0.018 0.000 2.965 84 L HA 0.491 4.831 4.340 -0.000 0.000 0.254 84 L C 1.759 178.602 176.870 -0.044 0.000 1.220 84 L CA 0.327 55.145 54.840 -0.037 0.000 1.023 84 L CB 0.278 42.304 42.059 -0.054 0.000 1.355 84 L HN 0.885 nan 8.230 nan 0.000 0.545 85 G N 0.212 108.994 108.800 -0.031 0.000 2.225 85 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.264 85 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.264 85 G C 0.905 175.775 174.900 -0.049 0.000 1.060 85 G CA 0.641 45.719 45.100 -0.037 0.000 0.833 85 G HN 0.360 nan 8.290 nan 0.000 0.498 86 S N -0.466 115.206 115.700 -0.047 0.000 2.345 86 S HA -0.097 4.372 4.470 -0.000 0.000 0.220 86 S C 2.698 177.262 174.600 -0.060 0.000 1.031 86 S CA 2.077 60.243 58.200 -0.056 0.000 0.996 86 S CB -0.260 62.907 63.200 -0.055 0.000 0.882 86 S HN 1.349 nan 8.310 nan 0.000 0.445 87 S N 0.821 116.491 115.700 -0.051 0.000 2.370 87 S HA -0.145 4.325 4.470 -0.000 0.000 0.226 87 S C 2.173 176.733 174.600 -0.067 0.000 1.033 87 S CA 2.294 60.461 58.200 -0.055 0.000 1.011 87 S CB -0.855 62.323 63.200 -0.036 0.000 0.852 87 S HN 0.742 nan 8.310 nan 0.000 0.457 88 S N 0.917 116.577 115.700 -0.068 0.000 2.406 88 S HA 0.175 4.645 4.470 -0.000 0.000 0.228 88 S C 2.081 176.632 174.600 -0.082 0.000 1.020 88 S CA 1.061 59.207 58.200 -0.090 0.000 0.965 88 S CB -0.738 62.398 63.200 -0.107 0.000 0.798 88 S HN 0.711 nan 8.310 nan 0.000 0.488 89 A N 1.675 124.455 122.820 -0.068 0.000 1.933 89 A HA 0.313 4.633 4.320 -0.000 0.000 0.218 89 A C 2.523 180.070 177.584 -0.062 0.000 1.175 89 A CA 1.680 53.683 52.037 -0.056 0.000 0.628 89 A CB -1.418 17.556 19.000 -0.044 0.000 0.814 89 A HN 0.905 nan 8.150 nan 0.000 0.444 90 A N -0.577 122.198 122.820 -0.075 0.000 1.898 90 A HA 0.044 4.364 4.320 -0.000 0.000 0.216 90 A C 2.224 179.753 177.584 -0.090 0.000 1.181 90 A CA 1.652 53.637 52.037 -0.087 0.000 0.620 90 A CB -0.884 18.057 19.000 -0.099 0.000 0.819 90 A HN 0.349 nan 8.150 nan 0.000 0.442 91 V N -0.247 119.613 119.914 -0.089 0.000 2.261 91 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 91 V C 2.594 178.636 176.094 -0.087 0.000 1.047 91 V CA 2.081 64.327 62.300 -0.091 0.000 1.015 91 V CB -0.847 30.919 31.823 -0.095 0.000 0.642 91 V HN 0.369 nan 8.190 nan 0.000 0.446 92 V N 0.372 120.237 119.914 -0.081 0.000 2.332 92 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 92 V C 2.708 178.765 176.094 -0.062 0.000 1.055 92 V CA 2.099 64.357 62.300 -0.071 0.000 1.038 92 V CB -1.231 30.553 31.823 -0.065 0.000 0.651 92 V HN 0.575 nan 8.190 nan 0.000 0.450 93 A N 0.474 123.257 122.820 -0.062 0.000 1.933 93 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 93 A C 2.417 179.954 177.584 -0.078 0.000 1.175 93 A CA 1.966 53.966 52.037 -0.062 0.000 0.628 93 A CB -1.157 17.806 19.000 -0.062 0.000 0.814 93 A HN 0.541 nan 8.150 nan 0.000 0.444 94 G N -0.092 108.651 108.800 -0.095 0.000 2.408 94 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.217 94 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.217 94 G C 1.508 176.352 174.900 -0.094 0.000 1.150 94 G CA 1.038 46.069 45.100 -0.115 0.000 0.776 94 G HN 0.481 nan 8.290 nan 0.000 0.542 95 I N 0.548 121.072 120.570 -0.078 0.000 2.226 95 I HA -0.136 4.033 4.170 -0.000 0.000 0.245 95 I C 2.737 178.823 176.117 -0.051 0.000 1.100 95 I CA 1.052 62.315 61.300 -0.063 0.000 1.374 95 I CB -0.094 37.870 38.000 -0.060 0.000 1.057 95 I HN 0.121 nan 8.210 nan 0.000 0.413 96 E N 0.429 120.598 120.200 -0.051 0.000 2.106 96 E HA -0.210 4.139 4.350 -0.000 0.000 0.192 96 E C 2.160 178.732 176.600 -0.046 0.000 0.984 96 E CA 1.005 57.380 56.400 -0.042 0.000 0.806 96 E CB -0.334 29.343 29.700 -0.039 0.000 0.750 96 E HN 0.329 nan 8.360 nan 0.000 0.458 97 L N 1.203 122.392 121.223 -0.057 0.000 1.989 97 L HA -0.188 4.151 4.340 -0.000 0.000 0.211 97 L C 2.300 179.153 176.870 -0.028 0.000 1.071 97 L CA 2.292 57.100 54.840 -0.053 0.000 0.749 97 L CB -0.710 41.308 42.059 -0.067 0.000 0.890 97 L HN 0.053 nan 8.230 nan 0.000 0.431 98 A N -0.732 122.069 122.820 -0.030 0.000 1.902 98 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 98 A C 2.176 179.758 177.584 -0.002 0.000 1.181 98 A CA 1.868 53.901 52.037 -0.005 0.000 0.623 98 A CB -1.059 17.929 19.000 -0.021 0.000 0.818 98 A HN 0.640 nan 8.150 nan 0.000 0.443 99 N N -0.740 117.951 118.700 -0.016 0.000 2.149 99 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 99 N C 1.624 177.129 175.510 -0.009 0.000 1.019 99 N CA 2.385 55.428 53.050 -0.012 0.000 0.857 99 N CB -0.283 38.193 38.487 -0.017 0.000 0.997 99 N HN 0.396 nan 8.380 nan 0.000 0.426 100 T N 0.169 114.713 114.554 -0.017 0.000 2.770 100 T HA 0.070 4.420 4.350 -0.000 0.000 0.258 100 T C 1.802 176.494 174.700 -0.012 0.000 1.039 100 T CA 0.812 62.901 62.100 -0.020 0.000 1.143 100 T CB -0.244 68.602 68.868 -0.037 0.000 0.866 100 T HN 0.131 nan 8.240 nan 0.000 0.428 101 L N 0.719 121.935 121.223 -0.011 0.000 2.201 101 L HA 0.064 4.404 4.340 -0.000 0.000 0.212 101 L C 2.435 179.329 176.870 0.040 0.000 1.105 101 L CA 0.859 55.706 54.840 0.011 0.000 0.775 101 L CB -0.381 41.690 42.059 0.020 0.000 0.913 101 L HN 0.229 nan 8.230 nan 0.000 0.440 102 A N -1.185 121.656 122.820 0.035 0.000 2.390 102 A HA 0.108 4.428 4.320 -0.000 0.000 0.232 102 A C 0.598 178.194 177.584 0.020 0.000 1.233 102 A CA -0.252 51.806 52.037 0.035 0.000 0.907 102 A CB -0.021 19.003 19.000 0.039 0.000 0.967 102 A HN 0.428 nan 8.150 nan 0.000 0.512 103 E N -0.483 119.725 120.200 0.013 0.000 2.252 103 E HA -0.216 4.134 4.350 -0.000 0.000 0.218 103 E C 0.286 176.889 176.600 0.006 0.000 1.253 103 E CA 0.540 56.945 56.400 0.008 0.000 0.705 103 E CB -2.128 27.577 29.700 0.009 0.000 1.172 103 E HN 0.694 nan 8.360 nan 0.000 0.369 104 L N -0.047 121.178 121.223 0.003 0.000 2.313 104 L HA -0.020 4.320 4.340 -0.000 0.000 0.214 104 L C 1.230 178.100 176.870 -0.001 0.000 1.119 104 L CA 0.661 55.501 54.840 0.001 0.000 0.809 104 L CB -0.233 41.825 42.059 -0.002 0.000 0.933 104 L HN 0.346 nan 8.230 nan 0.000 0.449 105 N N 0.903 119.602 118.700 -0.001 0.000 2.727 105 N HA -0.212 4.528 4.740 -0.000 0.000 0.249 105 N C -0.381 175.127 175.510 -0.003 0.000 1.048 105 N CA 0.382 53.431 53.050 -0.001 0.000 0.714 105 N CB -1.408 37.080 38.487 0.001 0.000 0.959 105 N HN 0.245 nan 8.380 nan 0.000 0.544 106 L N 0.409 121.629 121.223 -0.005 0.000 2.456 106 L HA 0.137 4.477 4.340 -0.000 0.000 0.272 106 L C 1.304 178.171 176.870 -0.005 0.000 1.189 106 L CA -0.088 54.747 54.840 -0.007 0.000 0.846 106 L CB 0.545 42.596 42.059 -0.013 0.000 1.111 106 L HN 0.416 nan 8.230 nan 0.000 0.475 107 S N 1.730 117.429 115.700 -0.002 0.000 2.593 107 S HA 0.137 4.607 4.470 -0.000 0.000 0.269 107 S C 0.885 175.488 174.600 0.005 0.000 1.334 107 S CA -0.682 57.521 58.200 0.004 0.000 1.015 107 S CB 1.139 64.343 63.200 0.008 0.000 0.912 107 S HN 0.605 nan 8.310 nan 0.000 0.541 108 K N 1.018 121.425 120.400 0.011 0.000 2.074 108 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 108 K C 2.072 178.687 176.600 0.024 0.000 1.048 108 K CA 2.186 58.476 56.287 0.005 0.000 0.926 108 K CB -0.317 32.190 32.500 0.012 0.000 0.713 108 K HN 0.697 nan 8.250 nan 0.000 0.444 109 E N 0.661 120.909 120.200 0.079 0.000 2.070 109 E HA -0.206 4.144 4.350 -0.000 0.000 0.197 109 E C 1.830 178.464 176.600 0.057 0.000 1.004 109 E CA 1.549 58.030 56.400 0.135 0.000 0.805 109 E CB -0.036 29.713 29.700 0.083 0.000 0.744 109 E HN 0.342 nan 8.360 nan 0.000 0.451 110 E N 0.426 120.634 120.200 0.014 0.000 2.106 110 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 110 E C 1.919 178.505 176.600 -0.022 0.000 0.984 110 E CA 0.842 57.236 56.400 -0.010 0.000 0.806 110 E CB -0.018 29.673 29.700 -0.014 0.000 0.750 110 E HN 0.160 nan 8.360 nan 0.000 0.458 111 K N 0.414 120.798 120.400 -0.026 0.000 2.063 111 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 111 K C 2.150 178.712 176.600 -0.064 0.000 1.048 111 K CA 1.147 57.408 56.287 -0.044 0.000 0.928 111 K CB -0.073 32.400 32.500 -0.045 0.000 0.713 111 K HN -0.015 nan 8.250 nan 0.000 0.442 112 V N 1.369 121.240 119.914 -0.071 0.000 2.270 112 V HA -0.231 3.889 4.120 -0.000 0.000 0.245 112 V C 2.438 178.491 176.094 -0.069 0.000 1.043 112 V CA 1.630 63.865 62.300 -0.109 0.000 1.014 112 V CB -0.512 31.195 31.823 -0.195 0.000 0.645 112 V HN 0.337 nan 8.190 nan 0.000 0.447 113 R N -0.018 120.464 120.500 -0.031 0.000 2.103 113 R HA -0.198 4.142 4.340 -0.000 0.000 0.242 113 R C 2.212 178.480 176.300 -0.053 0.000 1.142 113 R CA 2.159 58.235 56.100 -0.040 0.000 0.960 113 R CB -0.367 29.907 30.300 -0.043 0.000 0.858 113 R HN 0.490 nan 8.270 nan 0.000 0.439 114 I N 0.422 120.960 120.570 -0.053 0.000 2.286 114 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 114 I C 2.585 178.661 176.117 -0.068 0.000 1.104 114 I CA 1.130 62.397 61.300 -0.055 0.000 1.397 114 I CB -0.303 37.667 38.000 -0.049 0.000 1.072 114 I HN 0.263 nan 8.210 nan 0.000 0.417 115 A N 0.634 123.405 122.820 -0.082 0.000 1.930 115 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 115 A C 2.490 180.000 177.584 -0.124 0.000 1.175 115 A CA 1.722 53.697 52.037 -0.103 0.000 0.627 115 A CB -0.691 18.241 19.000 -0.114 0.000 0.815 115 A HN 0.420 nan 8.150 nan 0.000 0.443 116 A N -0.441 122.309 122.820 -0.117 0.000 1.897 116 A HA -0.112 4.208 4.320 -0.000 0.000 0.215 116 A C 1.989 179.518 177.584 -0.092 0.000 1.181 116 A CA 1.603 53.564 52.037 -0.127 0.000 0.620 116 A CB -0.490 18.453 19.000 -0.094 0.000 0.821 116 A HN 0.635 nan 8.150 nan 0.000 0.443 117 E N -0.073 120.087 120.200 -0.067 0.000 2.085 117 E HA -0.191 4.158 4.350 -0.000 0.000 0.194 117 E C 1.831 178.402 176.600 -0.048 0.000 0.994 117 E CA 1.427 57.799 56.400 -0.047 0.000 0.801 117 E CB -0.219 29.456 29.700 -0.041 0.000 0.743 117 E HN 0.681 nan 8.360 nan 0.000 0.453 118 I N 0.925 121.458 120.570 -0.062 0.000 2.202 118 I HA -0.218 3.952 4.170 -0.000 0.000 0.242 118 I C 2.270 178.349 176.117 -0.063 0.000 1.091 118 I CA 1.029 62.293 61.300 -0.060 0.000 1.368 118 I CB -0.182 37.776 38.000 -0.070 0.000 1.058 118 I HN 0.097 nan 8.210 nan 0.000 0.410 119 E N 0.342 120.479 120.200 -0.105 0.000 2.299 119 E HA -0.018 4.332 4.350 -0.000 0.000 0.193 119 E C 1.734 178.315 176.600 -0.031 0.000 0.998 119 E CA 0.930 57.254 56.400 -0.127 0.000 0.851 119 E CB 0.189 29.704 29.700 -0.310 0.000 0.795 119 E HN 0.596 nan 8.360 nan 0.000 0.492 120 G N 1.802 110.589 108.800 -0.023 0.000 2.176 120 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.253 120 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.253 120 G C 0.157 175.133 174.900 0.126 0.000 0.979 120 G CA 0.803 45.940 45.100 0.062 0.000 0.641 120 G HN 0.584 nan 8.290 nan 0.000 0.530 121 H N -3.234 115.793 119.070 -0.072 0.000 3.046 121 H HA 0.660 5.216 4.556 -0.000 0.000 0.361 121 H C -2.630 172.644 175.328 -0.090 0.000 1.235 121 H CA -1.421 54.570 56.048 -0.096 0.000 1.146 121 H CB 1.604 31.273 29.762 -0.156 0.000 1.859 121 H HN -0.019 nan 8.280 nan 0.000 0.548 122 P HA 0.035 nan 4.420 nan 0.000 0.264 122 P C 0.207 177.444 177.300 -0.106 0.000 1.259 122 P CA 0.374 63.409 63.100 -0.107 0.000 0.841 122 P CB 0.444 32.125 31.700 -0.032 0.000 1.232 123 D N -0.583 119.793 120.400 -0.040 0.000 2.348 123 D HA -0.043 4.597 4.640 -0.000 0.000 0.211 123 D C 1.008 177.296 176.300 -0.019 0.000 0.998 123 D CA 0.426 54.421 54.000 -0.007 0.000 0.873 123 D CB -0.763 40.045 40.800 0.013 0.000 0.925 123 D HN 0.117 nan 8.370 nan 0.000 0.524 124 N N 0.437 119.098 118.700 -0.065 0.000 2.258 124 N HA -0.055 4.685 4.740 -0.000 0.000 0.183 124 N C 2.088 177.531 175.510 -0.112 0.000 1.029 124 N CA 1.516 54.520 53.050 -0.076 0.000 0.857 124 N CB 0.089 38.531 38.487 -0.074 0.000 1.008 124 N HN 0.128 nan 8.380 nan 0.000 0.433 125 V N -0.939 118.876 119.914 -0.167 0.000 2.427 125 V HA 0.029 4.149 4.120 -0.000 0.000 0.248 125 V C 2.092 178.088 176.094 -0.163 0.000 1.051 125 V CA 1.578 63.783 62.300 -0.159 0.000 1.048 125 V CB -1.149 30.567 31.823 -0.180 0.000 0.666 125 V HN 0.233 nan 8.190 nan 0.000 0.456 126 A N 1.807 124.516 122.820 -0.186 0.000 1.858 126 A HA 0.016 4.335 4.320 -0.000 0.000 0.216 126 A C 0.918 178.372 177.584 -0.217 0.000 1.190 126 A CA 1.959 53.832 52.037 -0.272 0.000 0.617 126 A CB -1.980 16.826 19.000 -0.324 0.000 0.827 126 A HN 0.633 nan 8.150 nan 0.000 0.443 127 P HA -0.077 nan 4.420 nan 0.000 0.220 127 P C 1.498 178.761 177.300 -0.062 0.000 1.148 127 P CA 1.750 64.806 63.100 -0.073 0.000 0.803 127 P CB -0.165 31.524 31.700 -0.017 0.000 0.782 128 A N -0.138 122.638 122.820 -0.073 0.000 1.933 128 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 128 A C 2.362 179.915 177.584 -0.051 0.000 1.175 128 A CA 1.793 53.798 52.037 -0.053 0.000 0.628 128 A CB -1.538 17.424 19.000 -0.063 0.000 0.814 128 A HN 0.088 nan 8.150 nan 0.000 0.444 129 V N -0.543 119.317 119.914 -0.089 0.000 2.446 129 V HA -0.089 4.031 4.120 -0.000 0.000 0.244 129 V C 2.281 178.327 176.094 -0.080 0.000 1.039 129 V CA 1.622 63.870 62.300 -0.087 0.000 1.045 129 V CB -0.470 31.278 31.823 -0.126 0.000 0.681 129 V HN 0.532 nan 8.190 nan 0.000 0.459 130 L N -0.513 120.643 121.223 -0.112 0.000 2.463 130 L HA 0.505 4.845 4.340 -0.000 0.000 0.219 130 L C 1.149 177.998 176.870 -0.036 0.000 1.088 130 L CA 0.682 55.464 54.840 -0.096 0.000 0.849 130 L CB -0.305 41.646 42.059 -0.180 0.000 1.012 130 L HN 0.515 nan 8.230 nan 0.000 0.468 131 G N 0.604 109.391 108.800 -0.020 0.000 2.758 131 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.686 131 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.686 131 G C -0.026 174.903 174.900 0.049 0.000 1.389 131 G CA -0.236 44.877 45.100 0.022 0.000 0.845 131 G HN 0.270 nan 8.290 nan 0.000 0.572 132 N N -1.824 116.927 118.700 0.086 0.000 1.210 132 N HA -0.228 4.512 4.740 -0.000 0.000 0.127 132 N C -0.121 175.517 175.510 0.213 0.000 0.844 132 N CA 2.089 55.234 53.050 0.157 0.000 0.899 132 N CB -0.940 37.659 38.487 0.187 0.000 1.086 132 N HN 1.844 nan 8.380 nan 0.000 0.588 133 W N 2.807 124.157 121.300 0.083 0.000 2.417 133 W HA 0.652 5.312 4.660 -0.000 0.000 0.315 133 W C -1.037 175.546 176.519 0.105 0.000 1.045 133 W CA -0.586 56.811 57.345 0.087 0.000 1.221 133 W CB 0.464 30.070 29.460 0.242 0.000 1.309 133 W HN 0.295 nan 8.180 nan 0.000 0.453 134 V N 7.396 127.284 119.914 -0.043 0.000 2.448 134 V HA 0.435 4.555 4.120 -0.000 0.000 0.295 134 V C -0.437 175.529 176.094 -0.214 0.000 1.025 134 V CA -1.167 61.019 62.300 -0.190 0.000 0.859 134 V CB 1.333 33.090 31.823 -0.108 0.000 0.988 134 V HN 0.294 nan 8.190 nan 0.000 0.431 135 V N 4.014 123.762 119.914 -0.276 0.000 2.370 135 V HA 0.844 4.964 4.120 -0.000 0.000 0.279 135 V C 0.704 176.812 176.094 0.023 0.000 1.029 135 V CA 0.067 62.306 62.300 -0.100 0.000 0.870 135 V CB 1.307 33.049 31.823 -0.136 0.000 0.984 135 V HN 1.020 nan 8.190 nan 0.000 0.451 136 G N 3.018 111.856 108.800 0.064 0.000 2.605 136 G HA2 0.839 4.799 3.960 -0.000 0.000 0.296 136 G HA3 0.839 4.799 3.960 -0.000 0.000 0.296 136 G C -1.265 173.697 174.900 0.104 0.000 1.304 136 G CA -0.403 44.764 45.100 0.113 0.000 0.941 136 G HN 1.100 nan 8.290 nan 0.000 0.475 137 A N 0.600 123.508 122.820 0.147 0.000 2.437 137 A HA 0.757 5.077 4.320 -0.000 0.000 0.293 137 A C -0.761 176.917 177.584 0.157 0.000 1.038 137 A CA -0.699 51.421 52.037 0.139 0.000 0.708 137 A CB 1.794 20.884 19.000 0.150 0.000 1.251 137 A HN 0.642 nan 8.150 nan 0.000 0.409 138 K N 2.886 123.345 120.400 0.098 0.000 2.367 138 K HA 0.694 5.014 4.320 -0.000 0.000 0.263 138 K C -1.630 175.022 176.600 0.086 0.000 1.000 138 K CA -0.343 55.988 56.287 0.073 0.000 0.891 138 K CB 0.557 33.079 32.500 0.036 0.000 1.117 138 K HN 0.660 nan 8.250 nan 0.000 0.443 139 L N 4.016 125.307 121.223 0.114 0.000 2.377 139 L HA 0.281 4.620 4.340 -0.000 0.000 0.270 139 L C -0.767 176.159 176.870 0.093 0.000 0.991 139 L CA -1.221 53.693 54.840 0.123 0.000 0.851 139 L CB 1.542 43.721 42.059 0.200 0.000 1.218 139 L HN 0.607 nan 8.230 nan 0.000 0.420 140 D N 3.314 123.752 120.400 0.062 0.000 2.923 140 D HA 0.219 4.859 4.640 -0.000 0.000 0.220 140 D C 0.948 177.272 176.300 0.040 0.000 1.099 140 D CA 2.007 56.032 54.000 0.042 0.000 0.807 140 D CB 0.817 41.638 40.800 0.035 0.000 1.155 140 D HN 0.869 nan 8.370 nan 0.000 0.524 141 G N 3.254 112.066 108.800 0.020 0.000 2.979 141 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.238 141 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.238 141 G C -0.225 174.660 174.900 -0.026 0.000 1.805 141 G CA -0.131 44.973 45.100 0.007 0.000 1.389 141 G HN 0.523 nan 8.290 nan 0.000 0.517 142 E N 1.020 121.196 120.200 -0.041 0.000 2.303 142 E HA 0.641 4.991 4.350 -0.000 0.000 0.254 142 E C -1.261 175.197 176.600 -0.236 0.000 0.979 142 E CA -0.760 55.528 56.400 -0.188 0.000 0.843 142 E CB 1.453 30.947 29.700 -0.343 0.000 1.245 142 E HN 0.411 nan 8.360 nan 0.000 0.413 143 D N 0.240 120.390 120.400 -0.417 0.000 2.498 143 D HA 0.376 5.016 4.640 -0.000 0.000 0.247 143 D C -1.106 174.817 176.300 -0.628 0.000 1.070 143 D CA -0.328 53.497 54.000 -0.291 0.000 0.842 143 D CB 1.369 42.133 40.800 -0.060 0.000 1.361 143 D HN 0.171 nan 8.370 nan 0.000 0.484 144 F N 1.573 121.523 119.950 0.001 0.000 2.532 144 F HA 0.457 4.984 4.527 -0.000 0.000 0.321 144 F C -0.357 175.438 175.800 -0.007 0.000 1.089 144 F CA -0.994 56.945 58.000 -0.101 0.000 0.926 144 F CB 1.482 40.434 39.000 -0.080 0.000 1.168 144 F HN 0.233 nan 8.300 nan 0.000 0.459 145 Y N -0.403 119.956 120.300 0.098 0.000 2.592 145 Y HA 0.825 5.375 4.550 -0.000 0.000 0.334 145 Y C -2.154 173.724 175.900 -0.036 0.000 1.136 145 Y CA -1.889 56.215 58.100 0.006 0.000 1.042 145 Y CB 0.919 39.356 38.460 -0.038 0.000 1.325 145 Y HN 0.344 nan 8.280 nan 0.000 0.457 146 V N 3.325 123.315 119.914 0.127 0.000 2.588 146 V HA 0.562 4.682 4.120 -0.000 0.000 0.304 146 V C -0.512 175.521 176.094 -0.100 0.000 1.042 146 V CA -0.944 61.340 62.300 -0.027 0.000 0.877 146 V CB 1.737 33.489 31.823 -0.118 0.000 0.996 146 V HN 0.873 nan 8.190 nan 0.000 0.425 147 R N 3.689 124.118 120.500 -0.118 0.000 2.265 147 R HA 0.484 4.824 4.340 -0.000 0.000 0.319 147 R C -0.960 175.161 176.300 -0.298 0.000 1.006 147 R CA -0.386 55.621 56.100 -0.155 0.000 0.880 147 R CB 0.623 30.896 30.300 -0.045 0.000 1.077 147 R HN 0.828 nan 8.270 nan 0.000 0.454 148 H N 3.171 122.160 119.070 -0.134 0.000 2.771 148 H HA 0.315 4.871 4.556 -0.000 0.000 0.367 148 H C -0.678 174.794 175.328 0.241 0.000 1.172 148 H CA -0.765 55.281 56.048 -0.003 0.000 1.186 148 H CB 1.701 31.361 29.762 -0.170 0.000 1.790 148 H HN 0.369 nan 8.280 nan 0.000 0.556 149 L N 1.774 123.253 121.223 0.426 0.000 2.319 149 L HA 0.094 4.434 4.340 -0.000 0.000 0.280 149 L C -0.011 177.158 176.870 0.498 0.000 1.099 149 L CA 0.042 55.112 54.840 0.384 0.000 0.828 149 L CB -0.197 42.009 42.059 0.245 0.000 1.150 149 L HN 0.313 nan 8.230 nan 0.000 0.442 150 F N 5.332 125.474 119.950 0.318 0.000 2.443 150 F HA 0.401 4.928 4.527 -0.000 0.000 0.353 150 F C -1.401 174.452 175.800 0.089 0.000 1.101 150 F CA -1.775 56.320 58.000 0.158 0.000 1.226 150 F CB 0.363 39.416 39.000 0.090 0.000 1.140 150 F HN 0.435 nan 8.300 nan 0.000 0.557 154 A N 4.769 127.674 122.820 0.142 0.000 2.322 154 A HA 0.983 5.303 4.320 -0.000 0.000 0.327 154 A C -1.482 176.093 177.584 -0.016 0.000 1.134 154 A CA -0.521 51.546 52.037 0.050 0.000 0.831 154 A CB 0.968 19.974 19.000 0.010 0.000 1.288 154 A HN 0.892 nan 8.150 nan 0.000 0.472 155 L N 0.766 121.926 121.223 -0.105 0.000 2.365 155 L HA 0.552 4.892 4.340 -0.000 0.000 0.273 155 L C -0.970 175.787 176.870 -0.188 0.000 1.000 155 L CA -0.020 54.678 54.840 -0.236 0.000 0.819 155 L CB 1.793 43.627 42.059 -0.375 0.000 1.284 155 L HN 0.548 nan 8.230 nan 0.000 0.418 156 I N 2.748 123.208 120.570 -0.183 0.000 2.330 156 I HA 0.604 4.774 4.170 -0.000 0.000 0.289 156 I C 0.076 176.097 176.117 -0.160 0.000 1.001 156 I CA -0.084 61.113 61.300 -0.172 0.000 1.193 156 I CB 1.684 39.591 38.000 -0.156 0.000 1.345 156 I HN 0.643 nan 8.210 nan 0.000 0.461 157 A N 6.820 129.532 122.820 -0.180 0.000 2.260 157 A HA 0.649 4.969 4.320 -0.000 0.000 0.314 157 A C -0.785 176.716 177.584 -0.140 0.000 1.257 157 A CA -0.338 51.637 52.037 -0.104 0.000 0.871 157 A CB -0.025 18.912 19.000 -0.105 0.000 1.166 157 A HN 0.512 nan 8.150 nan 0.000 0.522 158 F N 2.890 122.805 119.950 -0.059 0.000 2.405 158 F HA 0.338 4.865 4.527 -0.000 0.000 0.358 158 F C 0.240 176.015 175.800 -0.042 0.000 1.151 158 F CA 0.147 58.118 58.000 -0.047 0.000 1.161 158 F CB 0.763 39.741 39.000 -0.038 0.000 1.245 158 F HN 0.373 nan 8.300 nan 0.000 0.545 159 I N 6.872 127.487 120.570 0.076 0.000 2.307 159 I HA 0.243 4.412 4.170 -0.000 0.000 0.287 159 I C -2.082 174.063 176.117 0.046 0.000 1.054 159 I CA -1.913 59.413 61.300 0.042 0.000 1.218 159 I CB 0.642 38.637 38.000 -0.007 0.000 1.398 159 I HN 0.303 nan 8.210 nan 0.000 0.475 160 P HA 0.258 nan 4.420 nan 0.000 0.297 160 P C -0.728 176.585 177.300 0.023 0.000 1.307 160 P CA -0.739 62.385 63.100 0.040 0.000 0.773 160 P CB 0.819 32.544 31.700 0.042 0.000 1.265 161 K N -0.506 119.905 120.400 0.019 0.000 2.276 161 K HA 0.329 4.649 4.320 -0.000 0.000 0.259 161 K C 0.495 177.103 176.600 0.014 0.000 1.001 161 K CA -0.115 56.181 56.287 0.014 0.000 0.927 161 K CB -0.233 32.276 32.500 0.014 0.000 0.969 161 K HN 0.603 nan 8.250 nan 0.000 0.490 162 A N 1.828 124.654 122.820 0.011 0.000 2.586 162 A HA -0.071 4.248 4.320 -0.000 0.000 0.231 162 A C 0.330 177.922 177.584 0.013 0.000 1.055 162 A CA 0.063 52.106 52.037 0.010 0.000 0.756 162 A CB -0.157 18.848 19.000 0.007 0.000 0.988 162 A HN 0.615 nan 8.150 nan 0.000 0.509 163 E N 0.786 120.995 120.200 0.014 0.000 2.452 163 E HA 0.150 4.500 4.350 -0.000 0.000 0.261 163 E C 0.717 177.325 176.600 0.014 0.000 0.987 163 E CA 0.334 56.743 56.400 0.016 0.000 0.926 163 E CB 0.271 29.981 29.700 0.016 0.000 0.934 163 E HN 0.512 nan 8.360 nan 0.000 0.452 164 L N 3.199 124.431 121.223 0.015 0.000 2.179 164 L HA 0.025 4.365 4.340 -0.000 0.000 0.208 164 L C 0.554 177.431 176.870 0.013 0.000 1.096 164 L CA 0.463 55.312 54.840 0.014 0.000 0.779 164 L CB -0.292 41.776 42.059 0.014 0.000 0.922 164 L HN 0.438 nan 8.230 nan 0.000 0.443 175 D N 0.054 120.460 120.400 0.011 0.000 2.249 175 D HA 0.078 4.718 4.640 -0.000 0.000 0.205 175 D C 0.075 176.391 176.300 0.027 0.000 0.962 175 D CA 1.346 55.356 54.000 0.018 0.000 0.860 175 D CB 0.749 41.559 40.800 0.017 0.000 0.955 175 D HN 0.414 nan 8.370 nan 0.000 0.505 176 T N -1.157 113.414 114.554 0.028 0.000 2.830 176 T HA 0.564 4.914 4.350 -0.000 0.000 0.322 176 T C -1.959 172.764 174.700 0.038 0.000 1.501 176 T CA -0.710 61.414 62.100 0.040 0.000 1.036 176 T CB 0.532 69.423 68.868 0.038 0.000 1.379 176 T HN -0.097 nan 8.240 nan 0.000 0.493 177 L N 3.528 124.781 121.223 0.051 0.000 2.422 177 L HA 0.588 4.928 4.340 -0.000 0.000 0.264 177 L C -2.068 174.828 176.870 0.044 0.000 0.984 177 L CA -2.173 52.686 54.840 0.032 0.000 0.819 177 L CB 2.398 44.475 42.059 0.030 0.000 1.330 177 L HN 0.540 nan 8.230 nan 0.000 0.410 178 P HA -0.020 nan 4.420 nan 0.000 0.264 178 P C 0.701 178.048 177.300 0.078 0.000 1.193 178 P CA 0.061 63.196 63.100 0.058 0.000 0.763 178 P CB 0.498 32.213 31.700 0.025 0.000 0.810 179 F N 3.789 123.735 119.950 -0.007 0.000 2.063 179 F HA -0.328 4.199 4.527 -0.000 0.000 0.297 179 F C 2.389 178.177 175.800 -0.020 0.000 1.099 179 F CA 2.394 60.392 58.000 -0.003 0.000 1.220 179 F CB -0.088 38.913 39.000 0.001 0.000 0.972 179 F HN 0.309 nan 8.300 nan 0.000 0.487 180 K N 0.123 120.578 120.400 0.092 0.000 2.103 180 K HA -0.271 4.049 4.320 -0.000 0.000 0.207 180 K C 2.144 178.663 176.600 -0.136 0.000 1.048 180 K CA 1.866 58.144 56.287 -0.015 0.000 0.930 180 K CB -0.334 32.197 32.500 0.052 0.000 0.716 180 K HN 0.507 nan 8.250 nan 0.000 0.444 181 E N -0.335 119.786 120.200 -0.131 0.000 2.072 181 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 181 E C 1.772 178.183 176.600 -0.315 0.000 0.985 181 E CA 1.009 57.292 56.400 -0.195 0.000 0.801 181 E CB -0.094 29.512 29.700 -0.157 0.000 0.750 181 E HN 0.440 nan 8.360 nan 0.000 0.452 182 A N 0.323 122.966 122.820 -0.296 0.000 1.902 182 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 182 A C 2.395 179.786 177.584 -0.321 0.000 1.181 182 A CA 1.421 53.264 52.037 -0.324 0.000 0.623 182 A CB -0.700 18.211 19.000 -0.148 0.000 0.818 182 A HN 0.216 nan 8.150 nan 0.000 0.443 183 V N 0.146 119.837 119.914 -0.372 0.000 2.332 183 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 183 V C 2.764 178.739 176.094 -0.197 0.000 1.055 183 V CA 2.437 64.558 62.300 -0.299 0.000 1.038 183 V CB -0.843 30.771 31.823 -0.348 0.000 0.651 183 V HN 0.820 nan 8.190 nan 0.000 0.450 184 Q N -0.002 119.670 119.800 -0.214 0.000 2.079 184 Q HA -0.180 4.160 4.340 -0.000 0.000 0.200 184 Q C 2.204 178.070 176.000 -0.223 0.000 0.974 184 Q CA 1.941 57.635 55.803 -0.181 0.000 0.840 184 Q CB -0.311 28.325 28.738 -0.170 0.000 0.898 184 Q HN 0.610 nan 8.270 nan 0.000 0.430 185 A N 0.092 122.680 122.820 -0.387 0.000 1.933 185 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 185 A C 2.195 179.669 177.584 -0.183 0.000 1.175 185 A CA 1.651 53.369 52.037 -0.532 0.000 0.628 185 A CB -0.911 17.252 19.000 -1.394 0.000 0.814 185 A HN 0.472 nan 8.150 nan 0.000 0.444 186 S N 0.335 115.998 115.700 -0.062 0.000 2.356 186 S HA -0.177 4.293 4.470 -0.000 0.000 0.223 186 S C 2.355 176.994 174.600 0.065 0.000 1.032 186 S CA 2.211 60.492 58.200 0.134 0.000 1.005 186 S CB -0.538 62.728 63.200 0.109 0.000 0.867 186 S HN 0.891 nan 8.310 nan 0.000 0.449 187 S N 1.330 117.025 115.700 -0.008 0.000 2.399 187 S HA -0.023 4.447 4.470 -0.000 0.000 0.231 187 S C 1.808 176.410 174.600 0.003 0.000 1.022 187 S CA 0.946 59.142 58.200 -0.006 0.000 0.983 187 S CB -0.596 62.585 63.200 -0.031 0.000 0.803 187 S HN 0.485 nan 8.310 nan 0.000 0.480 188 I N 2.712 123.276 120.570 -0.010 0.000 2.286 188 I HA 0.010 4.179 4.170 -0.000 0.000 0.245 188 I C 3.016 179.161 176.117 0.047 0.000 1.104 188 I CA 1.006 62.305 61.300 -0.001 0.000 1.397 188 I CB -1.966 36.014 38.000 -0.034 0.000 1.072 188 I HN 0.429 nan 8.210 nan 0.000 0.417 189 A N 1.271 124.153 122.820 0.103 0.000 1.898 189 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 189 A C 2.083 179.740 177.584 0.122 0.000 1.181 189 A CA 1.620 53.746 52.037 0.149 0.000 0.620 189 A CB -0.671 18.470 19.000 0.235 0.000 0.819 189 A HN 0.390 nan 8.150 nan 0.000 0.442 190 N N 0.406 119.165 118.700 0.099 0.000 2.036 190 N HA -0.152 4.588 4.740 -0.000 0.000 0.195 190 N C 1.676 177.220 175.510 0.057 0.000 1.037 190 N CA 1.760 54.856 53.050 0.076 0.000 0.855 190 N CB -0.828 37.690 38.487 0.052 0.000 1.033 190 N HN 0.254 nan 8.380 nan 0.000 0.423 191 V N 1.776 121.711 119.914 0.035 0.000 2.343 191 V HA -0.202 3.917 4.120 -0.000 0.000 0.247 191 V C 2.414 178.513 176.094 0.008 0.000 1.051 191 V CA 1.487 63.794 62.300 0.013 0.000 1.036 191 V CB -0.511 31.310 31.823 -0.003 0.000 0.654 191 V HN 0.345 nan 8.190 nan 0.000 0.451 192 M N -0.345 119.266 119.600 0.018 0.000 2.065 192 M HA -0.226 4.254 4.480 -0.000 0.000 0.259 192 M C 2.149 178.463 176.300 0.024 0.000 1.069 192 M CA 2.249 57.546 55.300 -0.004 0.000 1.110 192 M CB -0.274 32.335 32.600 0.015 0.000 1.328 192 M HN 0.255 nan 8.290 nan 0.000 0.405 193 I N 0.522 121.169 120.570 0.129 0.000 2.179 193 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 193 I C 2.686 178.886 176.117 0.138 0.000 1.088 193 I CA 1.413 62.869 61.300 0.260 0.000 1.357 193 I CB -0.713 37.450 38.000 0.272 0.000 1.051 193 I HN 0.420 nan 8.210 nan 0.000 0.409 194 A N 0.578 123.435 122.820 0.060 0.000 1.940 194 A HA -0.177 4.142 4.320 -0.000 0.000 0.219 194 A C 2.496 180.068 177.584 -0.021 0.000 1.176 194 A CA 1.954 53.999 52.037 0.014 0.000 0.631 194 A CB -0.832 18.172 19.000 0.007 0.000 0.814 194 A HN 0.456 nan 8.150 nan 0.000 0.446 195 A N -0.263 122.532 122.820 -0.042 0.000 1.929 195 A HA 0.016 4.336 4.320 -0.000 0.000 0.216 195 A C 2.064 179.561 177.584 -0.145 0.000 1.176 195 A CA 1.285 53.268 52.037 -0.090 0.000 0.628 195 A CB -0.536 18.403 19.000 -0.102 0.000 0.816 195 A HN 0.481 nan 8.150 nan 0.000 0.444 196 I N -0.462 120.004 120.570 -0.174 0.000 2.286 196 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 196 I C 1.938 177.948 176.117 -0.178 0.000 1.115 196 I CA 1.121 62.242 61.300 -0.299 0.000 1.392 196 I CB -0.209 37.491 38.000 -0.501 0.000 1.065 196 I HN 0.241 nan 8.210 nan 0.000 0.418 197 L N 0.082 121.264 121.223 -0.069 0.000 2.552 197 L HA -0.017 4.323 4.340 -0.000 0.000 0.227 197 L C 2.005 178.842 176.870 -0.056 0.000 1.146 197 L CA 0.449 55.257 54.840 -0.053 0.000 0.858 197 L CB -0.300 41.711 42.059 -0.079 0.000 0.969 197 L HN 0.113 nan 8.230 nan 0.000 0.451 198 R N -0.123 120.333 120.500 -0.072 0.000 2.317 198 R HA 0.070 4.409 4.340 -0.000 0.000 0.208 198 R C 0.449 176.698 176.300 -0.084 0.000 0.914 198 R CA 0.013 56.075 56.100 -0.064 0.000 1.060 198 R CB -0.685 29.580 30.300 -0.058 0.000 1.015 198 R HN 0.401 nan 8.270 nan 0.000 0.498 199 N N 1.447 120.073 118.700 -0.124 0.000 2.741 199 N HA -0.184 4.556 4.740 -0.000 0.000 0.251 199 N C -0.790 174.609 175.510 -0.186 0.000 1.112 199 N CA 0.459 53.412 53.050 -0.161 0.000 0.750 199 N CB -0.413 38.014 38.487 -0.100 0.000 1.119 199 N HN 0.125 nan 8.380 nan 0.000 0.561 200 D N 1.160 121.447 120.400 -0.188 0.000 2.631 200 D HA 0.119 4.759 4.640 -0.000 0.000 0.227 200 D C 1.518 177.654 176.300 -0.275 0.000 1.146 200 D CA -0.399 53.494 54.000 -0.177 0.000 1.009 200 D CB 0.225 40.955 40.800 -0.117 0.000 1.057 200 D HN 0.239 nan 8.370 nan 0.000 0.509 201 M N 0.463 119.803 119.600 -0.432 0.000 2.394 201 M HA -0.075 4.405 4.480 -0.000 0.000 0.264 201 M C 1.790 177.761 176.300 -0.547 0.000 1.073 201 M CA 0.676 55.511 55.300 -0.775 0.000 1.111 201 M CB -0.760 30.896 32.600 -1.573 0.000 1.401 201 M HN 0.168 nan 8.290 nan 0.000 0.448 202 T N 1.723 116.147 114.554 -0.217 0.000 2.652 202 T HA -0.145 4.205 4.350 -0.000 0.000 0.267 202 T C 1.837 176.511 174.700 -0.044 0.000 1.039 202 T CA 1.416 63.521 62.100 0.008 0.000 1.153 202 T CB -0.342 68.558 68.868 0.054 0.000 0.863 202 T HN 0.278 nan 8.240 nan 0.000 0.428 203 L N 1.494 122.669 121.223 -0.081 0.000 2.017 203 L HA 0.091 4.431 4.340 -0.000 0.000 0.208 203 L C 2.597 179.407 176.870 -0.099 0.000 1.073 203 L CA 2.066 56.863 54.840 -0.072 0.000 0.745 203 L CB -1.213 40.805 42.059 -0.069 0.000 0.894 203 L HN 0.222 nan 8.230 nan 0.000 0.432 204 A N -0.325 122.396 122.820 -0.165 0.000 1.917 204 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 204 A C 2.351 179.835 177.584 -0.165 0.000 1.182 204 A CA 1.848 53.769 52.037 -0.193 0.000 0.633 204 A CB -1.686 17.126 19.000 -0.314 0.000 0.819 204 A HN 0.564 nan 8.150 nan 0.000 0.448 205 G N -0.895 107.818 108.800 -0.145 0.000 2.408 205 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.217 205 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.217 205 G C 1.444 176.327 174.900 -0.028 0.000 1.150 205 G CA 1.081 46.142 45.100 -0.064 0.000 0.776 205 G HN 0.673 nan 8.290 nan 0.000 0.542 206 E N -0.414 119.775 120.200 -0.020 0.000 2.085 206 E HA -0.145 4.204 4.350 -0.000 0.000 0.194 206 E C 2.538 179.124 176.600 -0.023 0.000 0.994 206 E CA 1.067 57.460 56.400 -0.012 0.000 0.801 206 E CB -0.080 29.613 29.700 -0.012 0.000 0.743 206 E HN 0.267 nan 8.360 nan 0.000 0.453 207 M N -0.117 119.460 119.600 -0.039 0.000 2.156 207 M HA -0.103 4.377 4.480 -0.000 0.000 0.264 207 M C 2.387 178.673 176.300 -0.024 0.000 1.067 207 M CA 1.244 56.526 55.300 -0.030 0.000 1.131 207 M CB -0.836 31.746 32.600 -0.030 0.000 1.368 207 M HN 0.317 nan 8.290 nan 0.000 0.416 208 M N 0.263 119.831 119.600 -0.054 0.000 2.267 208 M HA -0.206 4.274 4.480 -0.000 0.000 0.263 208 M C 1.475 177.766 176.300 -0.014 0.000 1.063 208 M CA 1.620 56.881 55.300 -0.064 0.000 1.090 208 M CB -0.099 32.388 32.600 -0.187 0.000 1.392 208 M HN 0.264 nan 8.290 nan 0.000 0.422 209 E N -0.107 120.092 120.200 -0.003 0.000 2.427 209 E HA -0.025 4.325 4.350 -0.000 0.000 0.196 209 E C -0.024 176.588 176.600 0.020 0.000 1.028 209 E CA 0.108 56.521 56.400 0.022 0.000 0.864 209 E CB 0.195 29.910 29.700 0.026 0.000 0.813 209 E HN 0.514 nan 8.360 nan 0.000 0.514 210 R N 1.946 122.451 120.500 0.009 0.000 2.390 210 R HA 0.017 4.357 4.340 -0.000 0.000 0.291 210 R C 0.353 176.661 176.300 0.014 0.000 1.070 210 R CA -0.065 56.032 56.100 -0.004 0.000 1.014 210 R CB 0.724 31.006 30.300 -0.029 0.000 1.007 210 R HN 0.127 nan 8.270 nan 0.000 0.466 211 D N 3.093 123.495 120.400 0.003 0.000 2.278 211 D HA -0.083 4.557 4.640 -0.000 0.000 0.228 211 D C 1.225 177.514 176.300 -0.018 0.000 1.020 211 D CA 0.337 54.361 54.000 0.039 0.000 0.922 211 D CB -0.115 40.708 40.800 0.037 0.000 1.051 211 D HN 0.546 nan 8.370 nan 0.000 0.452 212 L N -3.252 117.897 121.223 -0.122 0.000 4.808 212 L HA -0.226 4.114 4.340 -0.000 0.000 0.396 212 L C 0.019 176.651 176.870 -0.396 0.000 0.811 212 L CA 0.999 55.653 54.840 -0.310 0.000 2.140 212 L CB -1.440 40.340 42.059 -0.464 0.000 1.363 212 L HN 0.189 nan 8.230 nan 0.000 0.611 220 Q N 0.180 119.997 119.800 0.029 0.000 2.197 220 Q HA -0.041 4.299 4.340 -0.000 0.000 0.207 220 Q C 1.427 177.462 176.000 0.059 0.000 0.984 220 Q CA 1.762 57.589 55.803 0.039 0.000 0.869 220 Q CB -0.771 27.988 28.738 0.036 0.000 0.906 220 Q HN 0.703 nan 8.270 nan 0.000 0.426 221 L N 0.648 121.897 121.223 0.044 0.000 2.592 221 L HA 0.041 4.381 4.340 -0.000 0.000 0.227 221 L C 2.043 178.935 176.870 0.037 0.000 1.127 221 L CA -0.305 54.561 54.840 0.043 0.000 0.884 221 L CB 0.202 42.247 42.059 -0.023 0.000 1.065 221 L HN 0.062 nan 8.230 nan 0.000 0.457 222 V N 1.294 121.220 119.914 0.020 0.000 2.287 222 V HA -0.174 3.946 4.120 -0.000 0.000 0.248 222 V C -0.108 175.965 176.094 -0.035 0.000 1.053 222 V CA 2.018 64.316 62.300 -0.004 0.000 1.027 222 V CB -1.506 30.316 31.823 -0.002 0.000 0.646 222 V HN 0.412 nan 8.190 nan 0.000 0.447 223 P HA -0.147 nan 4.420 nan 0.000 0.228 223 P C 0.914 178.030 177.300 -0.308 0.000 1.151 223 P CA 1.447 64.435 63.100 -0.187 0.000 0.770 223 P CB -0.201 31.354 31.700 -0.242 0.000 0.786 224 H N -1.664 117.357 119.070 -0.082 0.000 2.549 224 H HA 0.163 4.719 4.556 -0.000 0.000 0.279 224 H C 1.681 176.925 175.328 -0.139 0.000 1.018 224 H CA -0.323 55.658 56.048 -0.112 0.000 1.175 224 H CB 0.267 29.937 29.762 -0.154 0.000 1.485 224 H HN 0.059 nan 8.280 nan 0.000 0.543 225 L N 1.388 122.593 121.223 -0.031 0.000 2.027 225 L HA -0.033 4.307 4.340 -0.000 0.000 0.206 225 L C 2.534 179.386 176.870 -0.030 0.000 1.074 225 L CA 1.766 56.579 54.840 -0.046 0.000 0.745 225 L CB -0.739 41.304 42.059 -0.027 0.000 0.898 225 L HN 0.154 nan 8.230 nan 0.000 0.433 226 A N -1.020 121.784 122.820 -0.026 0.000 1.917 226 A HA -0.321 3.998 4.320 -0.000 0.000 0.219 226 A C 2.321 179.900 177.584 -0.008 0.000 1.182 226 A CA 2.103 54.131 52.037 -0.016 0.000 0.633 226 A CB -0.776 18.210 19.000 -0.023 0.000 0.819 226 A HN 0.688 nan 8.150 nan 0.000 0.448 227 Q N -0.421 119.374 119.800 -0.009 0.000 2.079 227 Q HA -0.119 4.221 4.340 -0.000 0.000 0.200 227 Q C 2.036 178.042 176.000 0.010 0.000 0.974 227 Q CA 1.553 57.361 55.803 0.009 0.000 0.840 227 Q CB -0.236 28.524 28.738 0.036 0.000 0.898 227 Q HN 0.691 nan 8.270 nan 0.000 0.430 228 I N 0.381 120.938 120.570 -0.023 0.000 2.179 228 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 228 I C 2.722 178.853 176.117 0.024 0.000 1.088 228 I CA 1.252 62.534 61.300 -0.030 0.000 1.357 228 I CB -0.290 37.598 38.000 -0.186 0.000 1.051 228 I HN 0.214 nan 8.210 nan 0.000 0.409 229 R N 0.692 121.202 120.500 0.017 0.000 2.097 229 R HA -0.223 4.117 4.340 -0.000 0.000 0.236 229 R C 2.047 178.366 176.300 0.032 0.000 1.135 229 R CA 2.173 58.293 56.100 0.034 0.000 0.934 229 R CB -0.437 29.879 30.300 0.027 0.000 0.846 229 R HN 0.350 nan 8.270 nan 0.000 0.431 230 D N -0.223 120.190 120.400 0.022 0.000 2.106 230 D HA -0.157 4.483 4.640 -0.000 0.000 0.191 230 D C 1.953 178.267 176.300 0.023 0.000 0.997 230 D CA 1.325 55.336 54.000 0.019 0.000 0.834 230 D CB -0.345 40.464 40.800 0.015 0.000 0.956 230 D HN 0.040 nan 8.370 nan 0.000 0.448 231 V N 1.186 121.118 119.914 0.030 0.000 2.270 231 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 231 V C 2.483 178.597 176.094 0.033 0.000 1.043 231 V CA 1.886 64.207 62.300 0.035 0.000 1.014 231 V CB -0.834 31.019 31.823 0.051 0.000 0.645 231 V HN 0.201 nan 8.190 nan 0.000 0.447 232 A N -0.054 122.793 122.820 0.046 0.000 1.858 232 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 232 A C 2.257 179.849 177.584 0.013 0.000 1.190 232 A CA 2.076 54.136 52.037 0.037 0.000 0.617 232 A CB -0.458 18.582 19.000 0.067 0.000 0.827 232 A HN 0.531 nan 8.150 nan 0.000 0.443 233 K N 0.273 120.687 120.400 0.023 0.000 2.217 233 K HA -0.123 4.197 4.320 -0.000 0.000 0.202 233 K C 1.527 178.132 176.600 0.008 0.000 1.051 233 K CA 1.304 57.601 56.287 0.016 0.000 0.952 233 K CB -0.219 32.301 32.500 0.034 0.000 0.736 233 K HN 0.740 nan 8.250 nan 0.000 0.453 234 N N 0.645 119.351 118.700 0.010 0.000 2.520 234 N HA -0.168 4.572 4.740 -0.000 0.000 0.185 234 N C 0.991 176.501 175.510 -0.001 0.000 1.068 234 N CA 1.055 54.109 53.050 0.006 0.000 0.911 234 N CB -0.008 38.484 38.487 0.009 0.000 0.961 234 N HN 0.273 nan 8.380 nan 0.000 0.446 235 Q N -1.383 118.412 119.800 -0.008 0.000 2.282 235 Q HA 0.304 4.644 4.340 -0.000 0.000 0.206 235 Q C 0.298 176.275 176.000 -0.039 0.000 0.878 235 Q CA 0.297 56.089 55.803 -0.019 0.000 0.944 235 Q CB 0.713 29.439 28.738 -0.019 0.000 1.100 235 Q HN 0.550 nan 8.270 nan 0.000 0.509 236 G N 0.543 109.314 108.800 -0.047 0.000 2.164 236 G HA2 -0.143 3.816 3.960 -0.000 0.000 0.154 236 G HA3 -0.143 3.816 3.960 -0.000 0.000 0.154 236 G C 0.157 174.947 174.900 -0.183 0.000 1.014 236 G CA -0.266 44.788 45.100 -0.077 0.000 0.683 236 G HN 0.430 nan 8.290 nan 0.000 0.500 237 A N -0.442 122.285 122.820 -0.154 0.000 2.425 237 A HA 0.662 4.982 4.320 -0.000 0.000 0.242 237 A C 1.007 178.502 177.584 -0.147 0.000 1.077 237 A CA 0.486 52.387 52.037 -0.227 0.000 0.781 237 A CB 0.269 19.227 19.000 -0.070 0.000 1.020 237 A HN 0.564 nan 8.150 nan 0.000 0.494 238 Y N 0.632 120.988 120.300 0.093 0.000 2.286 238 Y HA 0.373 4.922 4.550 -0.000 0.000 0.293 238 Y C 1.259 177.198 175.900 0.067 0.000 1.124 238 Y CA 0.905 59.044 58.100 0.065 0.000 1.178 238 Y CB -0.339 38.157 38.460 0.060 0.000 1.010 238 Y HN 0.897 nan 8.280 nan 0.000 0.536 239 A N -1.052 121.930 122.820 0.271 0.000 2.569 239 A HA 0.780 5.099 4.320 -0.000 0.000 0.292 239 A C -1.709 176.047 177.584 0.286 0.000 1.032 239 A CA -0.375 51.795 52.037 0.221 0.000 0.669 239 A CB 0.071 19.160 19.000 0.148 0.000 1.290 239 A HN 0.295 nan 8.150 nan 0.000 0.422 240 A N 0.152 123.100 122.820 0.214 0.000 2.359 240 A HA 0.740 5.060 4.320 -0.000 0.000 0.303 240 A C -0.612 177.083 177.584 0.185 0.000 1.066 240 A CA -0.314 51.851 52.037 0.213 0.000 0.730 240 A CB 0.724 19.798 19.000 0.123 0.000 1.211 240 A HN 1.789 nan 8.150 nan 0.000 0.439 241 C N 1.629 121.070 119.300 0.235 0.000 2.994 241 C HA 0.581 5.041 4.460 -0.000 0.000 0.305 241 C C 0.124 175.209 174.990 0.158 0.000 1.251 241 C CA -0.908 58.224 59.018 0.189 0.000 1.478 241 C CB 1.124 29.006 27.740 0.236 0.000 1.922 241 C HN 0.899 nan 8.230 nan 0.000 0.472 242 L N 2.026 123.317 121.223 0.113 0.000 2.559 242 L HA 0.114 4.454 4.340 -0.000 0.000 0.282 242 L C 0.857 177.799 176.870 0.119 0.000 1.232 242 L CA 0.713 55.612 54.840 0.098 0.000 0.885 242 L CB 0.430 42.537 42.059 0.080 0.000 1.131 242 L HN 0.798 nan 8.230 nan 0.000 0.498 243 S N 2.299 118.055 115.700 0.094 0.000 2.422 243 S HA 0.475 4.945 4.470 -0.000 0.000 0.283 243 S C 0.764 175.401 174.600 0.062 0.000 1.163 243 S CA 0.235 58.483 58.200 0.081 0.000 1.054 243 S CB 0.178 63.404 63.200 0.043 0.000 0.967 243 S HN 0.954 nan 8.310 nan 0.000 0.499 244 G N 4.729 113.567 108.800 0.063 0.000 2.629 244 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.313 244 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.313 244 G C 0.923 175.854 174.900 0.052 0.000 1.217 244 G CA 0.391 45.513 45.100 0.037 0.000 0.994 244 G HN 1.647 nan 8.290 nan 0.000 0.549 245 A N 0.814 123.656 122.820 0.036 0.000 2.275 245 A HA 0.638 4.957 4.320 -0.000 0.000 0.212 245 A C 2.006 179.619 177.584 0.048 0.000 1.201 245 A CA 1.615 53.683 52.037 0.051 0.000 0.843 245 A CB -0.826 18.195 19.000 0.035 0.000 0.873 245 A HN 2.899 nan 8.150 nan 0.000 0.492 246 G N -0.283 108.544 108.800 0.044 0.000 2.698 246 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.225 246 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.225 246 G C -1.888 173.030 174.900 0.029 0.000 1.345 246 G CA -0.162 44.962 45.100 0.040 0.000 0.871 246 G HN 0.140 nan 8.290 nan 0.000 0.540 247 P HA 0.133 nan 4.420 nan 0.000 0.245 247 P C 1.232 178.555 177.300 0.040 0.000 1.206 247 P CA 1.412 64.531 63.100 0.032 0.000 0.781 247 P CB -0.045 31.673 31.700 0.029 0.000 0.994 248 T N -0.854 113.724 114.554 0.041 0.000 2.926 248 T HA 0.220 4.570 4.350 -0.000 0.000 0.307 248 T C 0.007 174.748 174.700 0.069 0.000 1.059 248 T CA -0.182 61.953 62.100 0.058 0.000 1.122 248 T CB 0.314 69.207 68.868 0.042 0.000 0.972 248 T HN -0.212 nan 8.240 nan 0.000 0.545 249 V N 4.826 124.803 119.914 0.104 0.000 2.459 249 V HA 0.480 4.599 4.120 -0.000 0.000 0.295 249 V C 0.121 176.305 176.094 0.149 0.000 1.029 249 V CA -0.880 61.482 62.300 0.104 0.000 0.874 249 V CB 1.340 33.172 31.823 0.016 0.000 0.985 249 V HN 0.837 nan 8.190 nan 0.000 0.438 250 L N 4.890 126.170 121.223 0.095 0.000 2.317 250 L HA 0.649 4.989 4.340 -0.000 0.000 0.281 250 L C -0.596 176.287 176.870 0.021 0.000 1.024 250 L CA -0.799 54.021 54.840 -0.034 0.000 0.810 250 L CB 2.047 43.949 42.059 -0.262 0.000 1.240 250 L HN 0.332 nan 8.230 nan 0.000 0.427 251 V N 3.042 122.933 119.914 -0.038 0.000 2.398 251 V HA 0.389 4.508 4.120 -0.000 0.000 0.286 251 V C -0.419 175.633 176.094 -0.070 0.000 1.026 251 V CA -0.373 61.966 62.300 0.066 0.000 0.868 251 V CB 1.369 33.255 31.823 0.106 0.000 0.982 251 V HN 0.373 nan 8.190 nan 0.000 0.443 252 F N 3.341 123.355 119.950 0.107 0.000 2.420 252 F HA 0.784 5.311 4.527 -0.000 0.000 0.342 252 F C 0.503 176.336 175.800 0.055 0.000 1.113 252 F CA -0.242 57.861 58.000 0.171 0.000 1.059 252 F CB 1.706 40.885 39.000 0.299 0.000 1.128 252 F HN 0.593 nan 8.300 nan 0.000 0.475 253 A N 4.278 127.151 122.820 0.087 0.000 2.594 253 A HA 0.765 5.085 4.320 -0.000 0.000 0.295 253 A C -2.999 174.444 177.584 -0.234 0.000 1.071 253 A CA -2.038 49.804 52.037 -0.325 0.000 0.685 253 A CB 1.421 20.315 19.000 -0.177 0.000 1.285 253 A HN 0.392 nan 8.150 nan 0.000 0.405 254 P HA 0.057 nan 4.420 nan 0.000 0.264 254 P C 0.733 178.028 177.300 -0.010 0.000 1.179 254 P CA 0.079 63.147 63.100 -0.054 0.000 0.763 254 P CB 0.447 32.097 31.700 -0.084 0.000 0.806 255 R N 3.099 123.629 120.500 0.050 0.000 2.127 255 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 255 R C 1.811 178.115 176.300 0.007 0.000 1.134 255 R CA 1.620 57.740 56.100 0.032 0.000 0.975 255 R CB -0.474 29.854 30.300 0.048 0.000 0.865 255 R HN 0.652 nan 8.270 nan 0.000 0.447 256 N N 0.522 119.224 118.700 0.004 0.000 2.453 256 N HA -0.171 4.569 4.740 -0.000 0.000 0.183 256 N C 1.550 177.048 175.510 -0.019 0.000 1.041 256 N CA 0.971 54.019 53.050 -0.004 0.000 0.900 256 N CB -0.167 38.320 38.487 -0.000 0.000 0.961 256 N HN 0.288 nan 8.380 nan 0.000 0.443 257 L N 0.042 121.244 121.223 -0.034 0.000 2.529 257 L HA 0.215 4.555 4.340 -0.000 0.000 0.223 257 L C 2.555 179.396 176.870 -0.047 0.000 1.113 257 L CA 0.155 54.967 54.840 -0.048 0.000 0.861 257 L CB -0.181 41.831 42.059 -0.078 0.000 1.012 257 L HN 0.121 nan 8.230 nan 0.000 0.461 258 A N 1.128 123.924 122.820 -0.041 0.000 1.869 258 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 258 A C 1.962 179.517 177.584 -0.049 0.000 1.203 258 A CA 2.395 54.405 52.037 -0.045 0.000 0.638 258 A CB -0.601 18.379 19.000 -0.033 0.000 0.831 258 A HN 0.429 nan 8.150 nan 0.000 0.450 259 N N -0.278 118.399 118.700 -0.039 0.000 2.084 259 N HA -0.158 4.582 4.740 -0.000 0.000 0.190 259 N C 1.920 177.406 175.510 -0.040 0.000 1.030 259 N CA 2.338 55.365 53.050 -0.039 0.000 0.849 259 N CB -0.483 37.987 38.487 -0.028 0.000 1.012 259 N HN 0.675 nan 8.380 nan 0.000 0.423 260 K N 0.862 121.241 120.400 -0.034 0.000 2.155 260 K HA 0.106 4.425 4.320 -0.000 0.000 0.203 260 K C 2.223 178.802 176.600 -0.034 0.000 1.052 260 K CA 0.433 56.702 56.287 -0.030 0.000 0.948 260 K CB -1.051 31.434 32.500 -0.024 0.000 0.728 260 K HN 0.276 nan 8.250 nan 0.000 0.448 261 L N 0.789 121.988 121.223 -0.041 0.000 2.056 261 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 261 L C 3.286 180.121 176.870 -0.058 0.000 1.078 261 L CA 2.079 56.894 54.840 -0.042 0.000 0.749 261 L CB -0.480 41.550 42.059 -0.048 0.000 0.901 261 L HN 0.530 nan 8.230 nan 0.000 0.433 262 Q N -0.474 119.279 119.800 -0.079 0.000 2.002 262 Q HA -0.243 4.097 4.340 -0.000 0.000 0.204 262 Q C 1.985 177.928 176.000 -0.095 0.000 0.988 262 Q CA 2.802 58.537 55.803 -0.114 0.000 0.843 262 Q CB -0.115 28.559 28.738 -0.108 0.000 0.908 262 Q HN 0.398 nan 8.270 nan 0.000 0.420 263 T N 0.156 114.671 114.554 -0.064 0.000 2.624 263 T HA -0.231 4.119 4.350 -0.000 0.000 0.268 263 T C 1.956 176.636 174.700 -0.033 0.000 1.041 263 T CA 1.575 63.648 62.100 -0.046 0.000 1.159 263 T CB -0.649 68.198 68.868 -0.034 0.000 0.863 263 T HN 0.317 nan 8.240 nan 0.000 0.434 264 S N 0.484 116.170 115.700 -0.024 0.000 2.370 264 S HA -0.046 4.424 4.470 -0.000 0.000 0.226 264 S C 1.984 176.592 174.600 0.014 0.000 1.033 264 S CA 1.095 59.292 58.200 -0.004 0.000 1.011 264 S CB -0.465 62.735 63.200 -0.002 0.000 0.852 264 S HN 0.405 nan 8.310 nan 0.000 0.457 265 L N 0.779 122.007 121.223 0.007 0.000 2.156 265 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 265 L C 2.667 179.560 176.870 0.039 0.000 1.095 265 L CA 0.907 55.789 54.840 0.069 0.000 0.770 265 L CB -0.453 41.644 42.059 0.063 0.000 0.914 265 L HN 0.329 nan 8.230 nan 0.000 0.439 266 Q N -0.440 119.331 119.800 -0.049 0.000 2.297 266 Q HA -0.209 4.131 4.340 -0.000 0.000 0.208 266 Q C 2.079 178.079 176.000 0.000 0.000 0.981 266 Q CA 1.911 57.688 55.803 -0.044 0.000 0.876 266 Q CB -0.231 28.466 28.738 -0.067 0.000 0.921 266 Q HN 0.638 nan 8.270 nan 0.000 0.446 267 T N -2.234 112.328 114.554 0.013 0.000 3.085 267 T HA 0.026 4.375 4.350 -0.000 0.000 0.263 267 T C 1.565 176.284 174.700 0.032 0.000 1.127 267 T CA 0.287 62.397 62.100 0.018 0.000 1.103 267 T CB -0.074 68.803 68.868 0.015 0.000 0.921 267 T HN 0.190 nan 8.240 nan 0.000 0.510 268 L N 0.309 121.566 121.223 0.056 0.000 2.395 268 L HA 0.182 4.522 4.340 -0.000 0.000 0.218 268 L C 0.862 177.750 176.870 0.031 0.000 1.130 268 L CA 0.465 55.339 54.840 0.058 0.000 0.826 268 L CB -0.797 41.317 42.059 0.092 0.000 0.941 268 L HN 0.330 nan 8.230 nan 0.000 0.451 269 E N 0.612 120.830 120.200 0.029 0.000 2.252 269 E HA -0.220 4.130 4.350 -0.000 0.000 0.218 269 E C -0.223 176.365 176.600 -0.020 0.000 1.253 269 E CA 0.132 56.537 56.400 0.009 0.000 0.705 269 E CB -1.360 28.343 29.700 0.006 0.000 1.172 269 E HN 0.436 nan 8.360 nan 0.000 0.369 270 I N 0.494 121.052 120.570 -0.019 0.000 2.532 270 I HA 0.060 4.229 4.170 -0.000 0.000 0.292 270 I C 0.977 177.075 176.117 -0.032 0.000 1.014 270 I CA -0.380 60.851 61.300 -0.116 0.000 1.340 270 I CB 0.681 38.579 38.000 -0.171 0.000 1.422 270 I HN -0.009 nan 8.210 nan 0.000 0.528 271 D N 5.404 125.769 120.400 -0.058 0.000 2.545 271 D HA 0.462 5.102 4.640 -0.000 0.000 0.227 271 D C -0.684 175.628 176.300 0.020 0.000 1.150 271 D CA 0.368 54.361 54.000 -0.011 0.000 1.046 271 D CB -0.128 40.666 40.800 -0.009 0.000 1.098 271 D HN 0.612 nan 8.370 nan 0.000 0.502 272 A N 2.718 125.565 122.820 0.046 0.000 2.594 272 A HA 0.336 4.656 4.320 -0.000 0.000 0.296 272 A C -1.075 176.522 177.584 0.022 0.000 1.056 272 A CA -0.972 51.104 52.037 0.065 0.000 0.693 272 A CB 1.005 20.105 19.000 0.166 0.000 1.278 272 A HN 0.194 nan 8.150 nan 0.000 0.408 273 D N 1.041 121.434 120.400 -0.011 0.000 2.389 273 D HA 0.381 5.020 4.640 -0.000 0.000 0.247 273 D C -0.210 176.007 176.300 -0.139 0.000 1.128 273 D CA 0.383 54.346 54.000 -0.061 0.000 0.884 273 D CB 1.541 42.311 40.800 -0.050 0.000 1.194 273 D HN 0.222 nan 8.370 nan 0.000 0.441 274 V N 3.876 123.661 119.914 -0.214 0.000 2.333 274 V HA 0.242 4.362 4.120 -0.000 0.000 0.274 274 V C 0.045 175.991 176.094 -0.248 0.000 1.028 274 V CA -0.641 61.436 62.300 -0.371 0.000 0.851 274 V CB 0.906 32.445 31.823 -0.473 0.000 1.000 274 V HN 0.279 nan 8.190 nan 0.000 0.456 275 L N 5.061 126.149 121.223 -0.226 0.000 2.342 275 L HA 0.610 4.950 4.340 -0.000 0.000 0.271 275 L C -0.544 176.234 176.870 -0.155 0.000 1.008 275 L CA -0.525 54.222 54.840 -0.155 0.000 0.818 275 L CB 1.880 43.867 42.059 -0.120 0.000 1.296 275 L HN 0.499 nan 8.230 nan 0.000 0.427 276 L N 4.051 125.202 121.223 -0.119 0.000 2.264 276 L HA 0.605 4.945 4.340 -0.000 0.000 0.289 276 L C -1.043 175.771 176.870 -0.094 0.000 1.044 276 L CA 0.046 54.822 54.840 -0.106 0.000 0.807 276 L CB 0.553 42.563 42.059 -0.082 0.000 1.192 276 L HN 0.398 nan 8.230 nan 0.000 0.425 277 L N 3.856 125.016 121.223 -0.106 0.000 2.341 277 L HA 0.636 4.976 4.340 -0.000 0.000 0.267 277 L C -0.579 176.246 176.870 -0.075 0.000 1.009 277 L CA -0.905 53.874 54.840 -0.102 0.000 0.819 277 L CB 2.027 44.003 42.059 -0.137 0.000 1.323 277 L HN 0.470 nan 8.230 nan 0.000 0.425 278 D N 0.331 120.701 120.400 -0.050 0.000 2.340 278 D HA 0.357 4.997 4.640 -0.000 0.000 0.243 278 D C -0.529 175.765 176.300 -0.011 0.000 0.988 278 D CA -0.445 53.549 54.000 -0.010 0.000 0.959 278 D CB 2.823 43.635 40.800 0.020 0.000 1.226 278 D HN 0.042 nan 8.370 nan 0.000 0.509 279 V N 1.320 121.257 119.914 0.038 0.000 2.540 279 V HA -0.048 4.072 4.120 -0.000 0.000 0.297 279 V C 0.498 176.626 176.094 0.058 0.000 1.024 279 V CA 0.362 62.692 62.300 0.051 0.000 1.105 279 V CB 0.644 32.551 31.823 0.140 0.000 0.938 279 V HN 0.432 nan 8.190 nan 0.000 0.482 280 E N 3.981 124.206 120.200 0.043 0.000 2.115 280 E HA 0.449 4.799 4.350 -0.000 0.000 0.282 280 E C 1.002 177.652 176.600 0.083 0.000 0.987 280 E CA 0.208 56.653 56.400 0.075 0.000 0.797 280 E CB 1.255 31.003 29.700 0.081 0.000 1.086 280 E HN 0.608 nan 8.360 nan 0.000 0.397 281 G N 3.065 111.917 108.800 0.087 0.000 2.464 281 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.217 281 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.217 281 G C 0.166 175.103 174.900 0.063 0.000 1.138 281 G CA 0.134 45.284 45.100 0.082 0.000 0.793 281 G HN 0.476 nan 8.290 nan 0.000 0.539 282 S N 0.046 115.782 115.700 0.059 0.000 2.489 282 S HA 0.612 5.082 4.470 -0.000 0.000 0.291 282 S C 0.696 175.325 174.600 0.049 0.000 1.151 282 S CA -0.386 57.838 58.200 0.041 0.000 1.082 282 S CB 1.773 64.986 63.200 0.020 0.000 1.019 282 S HN 0.400 nan 8.310 nan 0.000 0.492 283 G N 1.120 109.937 108.800 0.028 0.000 2.508 283 G HA2 0.546 4.506 3.960 -0.000 0.000 0.278 283 G HA3 0.546 4.506 3.960 -0.000 0.000 0.278 283 G C 0.049 174.972 174.900 0.039 0.000 1.389 283 G CA -0.596 44.518 45.100 0.022 0.000 1.050 283 G HN 1.000 nan 8.290 nan 0.000 0.522 284 A N -0.605 122.233 122.820 0.031 0.000 2.584 284 A HA 0.371 4.691 4.320 -0.000 0.000 0.239 284 A C 0.224 177.845 177.584 0.062 0.000 1.043 284 A CA 0.673 52.738 52.037 0.047 0.000 0.756 284 A CB -0.225 18.785 19.000 0.016 0.000 0.963 284 A HN 0.581 nan 8.150 nan 0.000 0.511 285 E N 0.915 121.184 120.200 0.114 0.000 2.238 285 E HA 0.567 4.917 4.350 -0.000 0.000 0.267 285 E C -1.323 175.415 176.600 0.230 0.000 0.887 285 E CA -0.848 55.659 56.400 0.178 0.000 0.769 285 E CB 2.324 32.150 29.700 0.210 0.000 1.187 285 E HN 0.335 nan 8.360 nan 0.000 0.416 286 V N 3.637 123.662 119.914 0.185 0.000 2.448 286 V HA 0.625 4.745 4.120 -0.000 0.000 0.295 286 V C -0.887 175.307 176.094 0.166 0.000 1.025 286 V CA -0.637 61.699 62.300 0.058 0.000 0.859 286 V CB 0.026 31.847 31.823 -0.004 0.000 0.988 286 V HN 0.647 nan 8.190 nan 0.000 0.431 287 F N 2.234 122.170 119.950 -0.023 0.000 2.713 287 F HA 0.735 5.262 4.527 -0.000 0.000 0.311 287 F C -0.729 175.060 175.800 -0.018 0.000 1.141 287 F CA -1.400 56.587 58.000 -0.021 0.000 0.939 287 F CB 1.499 40.483 39.000 -0.027 0.000 1.325 287 F HN 0.205 nan 8.300 nan 0.000 0.453 288 R N 1.601 122.194 120.500 0.154 0.000 2.312 288 R HA 0.536 4.875 4.340 -0.000 0.000 0.311 288 R C -1.007 175.407 176.300 0.191 0.000 1.004 288 R CA -0.694 55.451 56.100 0.075 0.000 0.902 288 R CB 1.879 32.209 30.300 0.050 0.000 1.073 288 R HN 0.876 nan 8.270 nan 0.000 0.457 289 E N 0.982 121.252 120.200 0.117 0.000 2.366 289 E HA 0.357 4.706 4.350 -0.000 0.000 0.278 289 E C -0.820 175.821 176.600 0.067 0.000 0.923 289 E CA -0.665 55.819 56.400 0.142 0.000 0.761 289 E CB 2.103 31.957 29.700 0.256 0.000 1.231 289 E HN 0.716 nan 8.360 nan 0.000 0.443 290 G N 0.000 108.835 108.800 0.058 0.000 5.446 290 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 290 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 290 G CA 0.000 45.123 45.100 0.038 0.000 0.502 290 G HN 0.000 nan 8.290 nan 0.000 0.925