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 1m4z_1_A DATA FIRST_RESID -2 DATA SEQUENCE AMTMAKTLKD LQGWEIITTD EQGNIXXXXX XXXXXXXXXT EHYLKRSSDG DATA SEQUENCE IKLGRGDSVV MHNEAAGTYS VYMIQELRLN TLNNVVELWA LTYLRWFEVN DATA SEQUENCE PLAHYRQFNP DANILNRPLN YYNKLFSETA NKNELYLTAE LAELQLFNFI DATA SEQUENCE RVANVMDGSK WEVLKGNVDP ERDFTVRYIC EPTGEKFVDI NIEDVKAYIK DATA SEQUENCE KVEPREAQEY LKDLTLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 A HA 0.000 nan 4.320 nan 0.000 0.244 -2 A C 0.000 177.585 177.584 0.002 0.000 1.274 -2 A CA 0.000 52.038 52.037 0.002 0.000 0.836 -2 A CB 0.000 19.001 19.000 0.002 0.000 0.831 -1 M N 2.569 122.170 119.600 0.002 0.000 2.266 -1 M HA 0.174 4.654 4.480 -0.001 0.000 0.340 -1 M C 0.004 176.306 176.300 0.003 0.000 1.486 -1 M CA 0.397 55.699 55.300 0.002 0.000 1.209 -1 M CB 0.214 32.816 32.600 0.003 0.000 1.714 -1 M HN 0.676 nan 8.290 nan 0.000 0.459 0 T N 5.503 120.058 114.554 0.002 0.000 2.743 0 T HA 0.257 4.606 4.350 -0.001 0.000 0.290 0 T C 0.401 175.103 174.700 0.003 0.000 0.908 0 T CA -0.387 61.715 62.100 0.003 0.000 1.092 0 T CB 0.023 68.893 68.868 0.002 0.000 0.882 0 T HN 0.425 nan 8.240 nan 0.000 0.531 1 M N 2.974 122.576 119.600 0.004 0.000 2.200 1 M HA 0.392 4.872 4.480 -0.001 0.000 0.355 1 M C 0.655 176.958 176.300 0.005 0.000 1.283 1 M CA -1.072 54.231 55.300 0.005 0.000 1.124 1 M CB 0.029 32.633 32.600 0.007 0.000 1.625 1 M HN 0.568 nan 8.290 nan 0.000 0.463 2 A N 4.860 127.683 122.820 0.004 0.000 2.462 2 A HA 0.456 4.776 4.320 -0.001 0.000 0.243 2 A C 0.349 177.936 177.584 0.005 0.000 1.076 2 A CA -0.119 51.919 52.037 0.003 0.000 0.773 2 A CB 0.330 19.330 19.000 0.000 0.000 1.010 2 A HN 0.708 nan 8.150 nan 0.000 0.493 3 K N 0.320 120.723 120.400 0.005 0.000 2.378 3 K HA 0.734 5.053 4.320 -0.001 0.000 0.244 3 K C -0.292 176.312 176.600 0.006 0.000 1.039 3 K CA -0.346 55.947 56.287 0.009 0.000 0.863 3 K CB 1.873 34.380 32.500 0.013 0.000 1.326 3 K HN 0.873 nan 8.250 nan 0.000 0.460 4 T N -2.824 111.736 114.554 0.011 0.000 2.906 4 T HA 0.398 4.748 4.350 -0.001 0.000 0.295 4 T C 1.438 176.150 174.700 0.020 0.000 1.075 4 T CA -0.874 61.230 62.100 0.007 0.000 1.005 4 T CB 0.813 69.678 68.868 -0.005 0.000 1.136 4 T HN 0.381 nan 8.240 nan 0.000 0.498 5 L N 0.714 121.948 121.223 0.019 0.000 2.137 5 L HA -0.154 4.186 4.340 -0.001 0.000 0.213 5 L C 2.906 179.806 176.870 0.049 0.000 1.085 5 L CA 1.811 56.668 54.840 0.028 0.000 0.760 5 L CB -0.550 41.524 42.059 0.026 0.000 0.893 5 L HN 0.840 nan 8.230 nan 0.000 0.434 6 K N 0.165 120.603 120.400 0.064 0.000 2.152 6 K HA -0.224 4.096 4.320 -0.001 0.000 0.206 6 K C 1.344 178.015 176.600 0.118 0.000 1.048 6 K CA 1.738 58.093 56.287 0.114 0.000 0.933 6 K CB -0.034 32.539 32.500 0.122 0.000 0.721 6 K HN 0.311 nan 8.250 nan 0.000 0.447 7 D N 0.765 121.213 120.400 0.079 0.000 2.348 7 D HA -0.089 4.551 4.640 -0.001 0.000 0.216 7 D C 1.698 178.028 176.300 0.049 0.000 0.970 7 D CA 0.624 54.666 54.000 0.071 0.000 0.889 7 D CB 0.106 40.935 40.800 0.048 0.000 0.912 7 D HN 0.324 nan 8.370 nan 0.000 0.524 8 L N 0.266 121.512 121.223 0.038 0.000 2.179 8 L HA -0.097 4.243 4.340 -0.001 0.000 0.208 8 L C 2.338 179.201 176.870 -0.011 0.000 1.096 8 L CA 0.650 55.497 54.840 0.013 0.000 0.779 8 L CB -0.358 41.707 42.059 0.011 0.000 0.922 8 L HN -0.043 nan 8.230 nan 0.000 0.443 9 Q N 0.843 120.637 119.800 -0.010 0.000 2.135 9 Q HA -0.080 4.260 4.340 -0.001 0.000 0.204 9 Q C 1.136 177.034 176.000 -0.170 0.000 0.981 9 Q CA 0.855 56.592 55.803 -0.109 0.000 0.856 9 Q CB -0.309 28.366 28.738 -0.105 0.000 0.902 9 Q HN 0.579 nan 8.270 nan 0.000 0.425 10 G N 1.397 110.167 108.800 -0.051 0.000 2.374 10 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.289 10 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.289 10 G C -0.967 173.911 174.900 -0.036 0.000 1.004 10 G CA -0.139 44.950 45.100 -0.019 0.000 1.292 10 G HN 0.285 nan 8.290 nan 0.000 0.502 11 W N 0.370 121.673 121.300 0.005 0.000 2.381 11 W HA 0.464 5.124 4.660 -0.001 0.000 0.321 11 W C 0.924 177.432 176.519 -0.017 0.000 1.407 11 W CA -0.020 57.319 57.345 -0.010 0.000 1.274 11 W CB 0.662 30.109 29.460 -0.021 0.000 1.310 11 W HN 0.539 nan 8.180 nan 0.000 0.551 12 E N 3.948 124.266 120.200 0.198 0.000 2.191 12 E HA 0.429 4.779 4.350 -0.001 0.000 0.274 12 E C -0.897 175.747 176.600 0.074 0.000 0.948 12 E CA -0.774 55.683 56.400 0.095 0.000 0.802 12 E CB 0.889 30.608 29.700 0.032 0.000 1.137 12 E HN 0.379 nan 8.360 nan 0.000 0.397 13 I N 5.531 126.102 120.570 0.002 0.000 2.297 13 I HA 0.254 4.423 4.170 -0.001 0.000 0.291 13 I C -0.233 175.808 176.117 -0.126 0.000 1.033 13 I CA -0.429 60.837 61.300 -0.057 0.000 1.253 13 I CB 0.622 38.569 38.000 -0.089 0.000 1.396 13 I HN 0.419 nan 8.210 nan 0.000 0.476 14 I N 6.122 126.529 120.570 -0.273 0.000 2.307 14 I HA 0.234 4.404 4.170 -0.001 0.000 0.289 14 I C 0.184 176.112 176.117 -0.315 0.000 1.021 14 I CA -0.130 60.919 61.300 -0.419 0.000 1.224 14 I CB 1.251 38.705 38.000 -0.911 0.000 1.376 14 I HN 0.505 nan 8.210 nan 0.000 0.470 15 T N 4.410 118.913 114.554 -0.084 0.000 2.907 15 T HA 0.555 4.905 4.350 -0.001 0.000 0.284 15 T C 0.234 174.920 174.700 -0.025 0.000 1.004 15 T CA -0.445 61.691 62.100 0.059 0.000 1.063 15 T CB 1.536 70.515 68.868 0.186 0.000 0.992 15 T HN 0.762 nan 8.240 nan 0.000 0.483 16 T N -0.751 113.785 114.554 -0.030 0.000 2.812 16 T HA 0.659 5.009 4.350 -0.001 0.000 0.294 16 T C -1.227 173.454 174.700 -0.032 0.000 1.159 16 T CA -1.088 61.006 62.100 -0.010 0.000 1.008 16 T CB 1.626 70.520 68.868 0.043 0.000 1.289 16 T HN 0.518 nan 8.240 nan 0.000 0.514 17 D N -0.151 120.240 120.400 -0.014 0.000 2.466 17 D HA 0.309 4.949 4.640 -0.001 0.000 0.262 17 D C 1.179 177.468 176.300 -0.018 0.000 1.177 17 D CA -0.740 53.247 54.000 -0.022 0.000 1.035 17 D CB 0.234 41.027 40.800 -0.011 0.000 1.105 17 D HN 0.488 nan 8.370 nan 0.000 0.551 18 E N -0.565 119.623 120.200 -0.021 0.000 2.279 18 E HA -0.271 4.078 4.350 -0.001 0.000 0.205 18 E C 1.081 177.677 176.600 -0.006 0.000 1.028 18 E CA 1.837 58.226 56.400 -0.018 0.000 0.830 18 E CB -0.086 29.604 29.700 -0.017 0.000 0.736 18 E HN 0.623 nan 8.360 nan 0.000 0.478 19 Q N -2.332 117.469 119.800 0.002 0.000 2.521 19 Q HA 0.200 4.540 4.340 -0.001 0.000 0.215 19 Q C 1.384 177.397 176.000 0.023 0.000 0.750 19 Q CA 0.429 56.239 55.803 0.011 0.000 0.945 19 Q CB 0.311 29.053 28.738 0.008 0.000 1.320 19 Q HN 0.183 nan 8.270 nan 0.000 0.501 20 G N 0.757 109.569 108.800 0.020 0.000 2.803 20 G HA2 0.362 4.321 3.960 -0.001 0.000 0.177 20 G HA3 0.362 4.321 3.960 -0.001 0.000 0.177 20 G C 0.054 174.978 174.900 0.040 0.000 1.629 20 G CA 0.679 45.796 45.100 0.028 0.000 1.077 20 G HN 0.405 nan 8.290 nan 0.000 0.556 21 N N -2.845 115.875 118.700 0.033 0.000 3.550 21 N HA 0.829 5.568 4.740 -0.001 0.000 0.357 21 N C 0.855 176.372 175.510 0.012 0.000 1.585 21 N CA 0.493 53.563 53.050 0.033 0.000 0.651 21 N CB -0.268 38.244 38.487 0.043 0.000 2.273 21 N HN 2.352 nan 8.380 nan 0.000 0.631 38 E N 1.158 121.173 120.200 -0.308 0.000 2.263 38 E HA 0.405 4.755 4.350 -0.001 0.000 0.268 38 E C -0.857 175.586 176.600 -0.261 0.000 0.884 38 E CA -1.014 55.225 56.400 -0.268 0.000 0.766 38 E CB 1.383 31.034 29.700 -0.082 0.000 1.196 38 E HN 0.606 nan 8.360 nan 0.000 0.416 39 H N 1.533 120.626 119.070 0.038 0.000 2.544 39 H HA 0.465 5.021 4.556 -0.001 0.000 0.342 39 H C -0.662 174.742 175.328 0.127 0.000 1.185 39 H CA -0.537 55.524 56.048 0.022 0.000 1.264 39 H CB 1.300 31.062 29.762 -0.001 0.000 1.607 39 H HN 0.588 nan 8.280 nan 0.000 0.550 40 Y N -1.065 119.328 120.300 0.154 0.000 2.558 40 Y HA 0.458 5.008 4.550 -0.001 0.000 0.333 40 Y C -2.169 173.786 175.900 0.093 0.000 1.125 40 Y CA -1.263 56.893 58.100 0.092 0.000 1.039 40 Y CB 0.544 39.045 38.460 0.068 0.000 1.331 40 Y HN 0.417 nan 8.280 nan 0.000 0.456 41 L N 4.099 125.560 121.223 0.396 0.000 2.307 41 L HA 0.590 4.930 4.340 -0.001 0.000 0.282 41 L C -0.291 176.887 176.870 0.513 0.000 1.051 41 L CA -0.803 54.238 54.840 0.335 0.000 0.804 41 L CB 1.700 43.856 42.059 0.161 0.000 1.197 41 L HN 0.751 nan 8.230 nan 0.000 0.431 42 K N 3.751 124.401 120.400 0.417 0.000 2.426 42 K HA 0.357 4.677 4.320 -0.001 0.000 0.254 42 K C -0.850 175.768 176.600 0.030 0.000 0.936 42 K CA -0.799 55.654 56.287 0.276 0.000 0.801 42 K CB 1.722 34.373 32.500 0.253 0.000 1.139 42 K HN 0.506 nan 8.250 nan 0.000 0.424 43 R N 3.342 123.613 120.500 -0.383 0.000 2.216 43 R HA 0.125 4.465 4.340 -0.001 0.000 0.332 43 R C 0.099 176.158 176.300 -0.402 0.000 1.056 43 R CA 0.020 55.596 56.100 -0.873 0.000 0.901 43 R CB 0.780 30.179 30.300 -1.502 0.000 1.039 43 R HN 0.773 nan 8.270 nan 0.000 0.456 44 S N 2.077 117.603 115.700 -0.290 0.000 2.353 44 S HA -0.229 4.240 4.470 -0.001 0.000 0.222 44 S C 1.898 176.410 174.600 -0.146 0.000 1.035 44 S CA 1.986 60.092 58.200 -0.157 0.000 1.025 44 S CB -0.230 62.905 63.200 -0.108 0.000 0.902 44 S HN 0.879 nan 8.310 nan 0.000 0.440 45 S N 2.428 118.021 115.700 -0.178 0.000 2.407 45 S HA -0.218 4.251 4.470 -0.001 0.000 0.235 45 S C 1.089 175.631 174.600 -0.098 0.000 1.036 45 S CA 1.767 59.893 58.200 -0.122 0.000 1.013 45 S CB -0.481 62.647 63.200 -0.120 0.000 0.820 45 S HN 0.772 nan 8.310 nan 0.000 0.476 46 D N -2.101 118.224 120.400 -0.125 0.000 2.516 46 D HA 0.337 4.977 4.640 -0.001 0.000 0.241 46 D C 1.216 177.480 176.300 -0.060 0.000 1.246 46 D CA 0.332 54.290 54.000 -0.071 0.000 0.808 46 D CB -0.312 40.464 40.800 -0.041 0.000 1.147 46 D HN 0.558 nan 8.370 nan 0.000 0.527 47 G N 0.659 109.406 108.800 -0.088 0.000 2.205 47 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.261 47 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.261 47 G C 0.182 175.065 174.900 -0.029 0.000 0.980 47 G CA 0.167 45.240 45.100 -0.045 0.000 0.632 47 G HN 0.346 nan 8.290 nan 0.000 0.533 48 I N 1.198 121.736 120.570 -0.054 0.000 2.826 48 I HA 0.104 4.273 4.170 -0.001 0.000 0.295 48 I C 0.813 176.954 176.117 0.041 0.000 1.213 48 I CA 1.015 62.320 61.300 0.008 0.000 1.436 48 I CB 0.238 38.264 38.000 0.044 0.000 1.348 48 I HN 0.192 nan 8.210 nan 0.000 0.570 49 K N 7.232 127.673 120.400 0.067 0.000 2.270 49 K HA 0.704 5.024 4.320 -0.001 0.000 0.255 49 K C -1.044 175.591 176.600 0.058 0.000 0.936 49 K CA -0.711 55.626 56.287 0.083 0.000 0.809 49 K CB 2.347 34.785 32.500 -0.105 0.000 1.131 49 K HN 0.395 nan 8.250 nan 0.000 0.427 50 L N 1.583 122.881 121.223 0.124 0.000 2.385 50 L HA 0.715 5.055 4.340 -0.001 0.000 0.273 50 L C 0.055 176.973 176.870 0.080 0.000 0.990 50 L CA -0.749 54.121 54.840 0.050 0.000 0.821 50 L CB 2.175 44.204 42.059 -0.049 0.000 1.279 50 L HN 0.840 nan 8.230 nan 0.000 0.412 51 G N 1.494 110.321 108.800 0.045 0.000 2.649 51 G HA2 0.455 4.415 3.960 -0.001 0.000 0.290 51 G HA3 0.455 4.415 3.960 -0.001 0.000 0.290 51 G C -1.319 173.614 174.900 0.055 0.000 1.426 51 G CA -0.994 44.151 45.100 0.076 0.000 0.794 51 G HN 0.420 nan 8.290 nan 0.000 0.483 52 R N -0.546 119.989 120.500 0.059 0.000 2.566 52 R HA 0.294 4.633 4.340 -0.001 0.000 0.273 52 R C 1.479 177.805 176.300 0.045 0.000 0.981 52 R CA 1.864 57.992 56.100 0.046 0.000 1.091 52 R CB 0.288 30.604 30.300 0.027 0.000 0.924 52 R HN 1.667 nan 8.270 nan 0.000 0.411 53 G N 2.035 110.870 108.800 0.059 0.000 2.268 53 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.240 53 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.240 53 G C -0.248 174.709 174.900 0.095 0.000 1.010 53 G CA 0.032 45.176 45.100 0.073 0.000 0.618 53 G HN 0.610 nan 8.290 nan 0.000 0.516 54 D N 1.504 121.958 120.400 0.090 0.000 2.351 54 D HA 0.555 5.194 4.640 -0.001 0.000 0.251 54 D C 0.230 176.625 176.300 0.159 0.000 1.137 54 D CA 0.401 54.467 54.000 0.110 0.000 0.879 54 D CB 1.449 42.301 40.800 0.088 0.000 1.181 54 D HN 0.148 nan 8.370 nan 0.000 0.448 55 S N 0.582 116.394 115.700 0.187 0.000 2.508 55 S HA 0.557 5.026 4.470 -0.001 0.000 0.284 55 S C -0.039 174.691 174.600 0.216 0.000 1.192 55 S CA -0.806 57.539 58.200 0.241 0.000 1.070 55 S CB 1.289 64.625 63.200 0.226 0.000 1.004 55 S HN 0.326 nan 8.310 nan 0.000 0.493 56 V N 0.695 120.761 119.914 0.252 0.000 2.876 56 V HA 0.736 4.855 4.120 -0.001 0.000 0.312 56 V C -0.610 175.604 176.094 0.201 0.000 1.085 56 V CA -0.927 61.539 62.300 0.276 0.000 0.945 56 V CB 1.573 33.631 31.823 0.392 0.000 1.017 56 V HN 0.485 nan 8.190 nan 0.000 0.428 57 V N 5.696 125.665 119.914 0.092 0.000 2.406 57 V HA 0.537 4.657 4.120 -0.001 0.000 0.272 57 V C 0.164 176.297 176.094 0.064 0.000 1.043 57 V CA -0.152 62.155 62.300 0.011 0.000 0.915 57 V CB 1.043 32.780 31.823 -0.143 0.000 0.988 57 V HN 0.859 nan 8.190 nan 0.000 0.466 58 M N 3.275 123.003 119.600 0.213 0.000 2.602 58 M HA 0.439 4.919 4.480 -0.001 0.000 0.312 58 M C -0.511 175.942 176.300 0.254 0.000 1.181 58 M CA -0.911 54.519 55.300 0.217 0.000 0.910 58 M CB 1.620 34.369 32.600 0.249 0.000 1.723 58 M HN 0.750 nan 8.290 nan 0.000 0.459 59 H N 2.232 121.389 119.070 0.144 0.000 2.722 59 H HA 0.251 4.807 4.556 -0.001 0.000 0.328 59 H C -0.666 174.754 175.328 0.154 0.000 1.067 59 H CA 0.606 56.750 56.048 0.159 0.000 1.447 59 H CB 0.533 30.373 29.762 0.131 0.000 1.469 59 H HN 0.511 nan 8.280 nan 0.000 0.544 60 N N 4.093 122.499 118.700 -0.490 0.000 2.706 60 N HA 0.005 4.744 4.740 -0.001 0.000 0.240 60 N C 0.576 175.800 175.510 -0.476 0.000 1.039 60 N CA -0.302 52.569 53.050 -0.298 0.000 0.888 60 N CB 0.486 38.933 38.487 -0.066 0.000 1.128 60 N HN 0.943 nan 8.380 nan 0.000 0.512 61 E N 2.016 121.974 120.200 -0.404 0.000 2.204 61 E HA -0.138 4.211 4.350 -0.001 0.000 0.195 61 E C 1.178 177.752 176.600 -0.044 0.000 0.990 61 E CA 1.034 57.356 56.400 -0.130 0.000 0.821 61 E CB 0.028 29.801 29.700 0.122 0.000 0.750 61 E HN 0.445 nan 8.360 nan 0.000 0.477 62 A N 1.504 124.298 122.820 -0.044 0.000 1.969 62 A HA 0.111 4.430 4.320 -0.001 0.000 0.218 62 A C 2.374 179.938 177.584 -0.033 0.000 1.169 62 A CA 1.451 53.477 52.037 -0.019 0.000 0.635 62 A CB -0.389 18.607 19.000 -0.007 0.000 0.810 62 A HN 0.416 nan 8.150 nan 0.000 0.445 63 A N -2.009 120.777 122.820 -0.056 0.000 2.195 63 A HA 0.429 4.749 4.320 -0.001 0.000 0.210 63 A C 1.784 179.315 177.584 -0.089 0.000 1.165 63 A CA 1.139 53.138 52.037 -0.065 0.000 0.806 63 A CB -0.721 18.259 19.000 -0.033 0.000 0.847 63 A HN 1.821 nan 8.150 nan 0.000 0.482 64 G N -1.289 107.471 108.800 -0.066 0.000 2.198 64 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.260 64 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.260 64 G C 0.318 175.230 174.900 0.019 0.000 1.025 64 G CA 1.312 46.411 45.100 -0.002 0.000 0.769 64 G HN 1.421 nan 8.290 nan 0.000 0.507 65 T N -1.865 112.674 114.554 -0.025 0.000 2.649 65 T HA 0.573 4.922 4.350 -0.001 0.000 0.305 65 T C -0.642 174.080 174.700 0.036 0.000 1.409 65 T CA 0.128 62.244 62.100 0.026 0.000 1.021 65 T CB 0.537 69.340 68.868 -0.108 0.000 1.726 65 T HN 1.328 nan 8.240 nan 0.000 0.475 66 Y N 0.272 120.647 120.300 0.125 0.000 2.374 66 Y HA 0.881 5.430 4.550 -0.001 0.000 0.322 66 Y C -0.109 175.834 175.900 0.071 0.000 1.275 66 Y CA -0.800 57.362 58.100 0.104 0.000 1.307 66 Y CB 0.896 39.440 38.460 0.140 0.000 1.282 66 Y HN 0.433 nan 8.280 nan 0.000 0.509 67 S N 0.573 116.442 115.700 0.281 0.000 2.599 67 S HA 0.760 5.230 4.470 -0.001 0.000 0.287 67 S C -1.380 173.247 174.600 0.045 0.000 1.105 67 S CA -0.799 57.431 58.200 0.049 0.000 0.899 67 S CB 1.935 65.115 63.200 -0.032 0.000 1.100 67 S HN 0.590 nan 8.310 nan 0.000 0.482 68 V N 2.490 122.249 119.914 -0.258 0.000 2.680 68 V HA 0.657 4.777 4.120 -0.001 0.000 0.309 68 V C -1.588 174.375 176.094 -0.219 0.000 1.052 68 V CA -0.567 61.620 62.300 -0.188 0.000 0.908 68 V CB 1.246 32.799 31.823 -0.450 0.000 1.001 68 V HN 0.879 nan 8.190 nan 0.000 0.431 69 Y N 1.989 122.453 120.300 0.274 0.000 2.609 69 Y HA 0.645 5.194 4.550 -0.001 0.000 0.342 69 Y C -0.076 175.983 175.900 0.265 0.000 1.058 69 Y CA -1.041 57.205 58.100 0.242 0.000 1.055 69 Y CB 2.176 40.687 38.460 0.084 0.000 1.292 69 Y HN 0.544 nan 8.280 nan 0.000 0.476 70 M N 3.313 123.051 119.600 0.230 0.000 2.043 70 M HA 0.501 4.980 4.480 -0.001 0.000 0.322 70 M C -1.372 175.004 176.300 0.127 0.000 0.962 70 M CA -0.455 54.952 55.300 0.179 0.000 0.927 70 M CB 0.381 33.003 32.600 0.037 0.000 1.466 70 M HN 0.671 nan 8.290 nan 0.000 0.412 71 I N 4.413 125.060 120.570 0.129 0.000 2.906 71 I HA -0.172 3.997 4.170 -0.001 0.000 0.302 71 I C 1.170 177.334 176.117 0.078 0.000 1.220 71 I CA 0.716 62.067 61.300 0.084 0.000 1.441 71 I CB 0.414 38.450 38.000 0.060 0.000 1.336 71 I HN 0.797 nan 8.210 nan 0.000 0.565 72 Q N 5.795 125.648 119.800 0.087 0.000 2.245 72 Q HA 0.211 4.551 4.340 -0.001 0.000 0.250 72 Q C -0.200 175.841 176.000 0.069 0.000 0.830 72 Q CA 0.435 56.281 55.803 0.072 0.000 0.950 72 Q CB 1.177 29.962 28.738 0.079 0.000 1.124 72 Q HN 0.797 nan 8.270 nan 0.000 0.502 73 E N 0.138 120.404 120.200 0.110 0.000 2.388 73 E HA 0.273 4.623 4.350 -0.001 0.000 0.289 73 E C -1.771 174.914 176.600 0.142 0.000 0.944 73 E CA -0.253 56.212 56.400 0.107 0.000 0.792 73 E CB 1.300 31.045 29.700 0.075 0.000 1.239 73 E HN 0.159 nan 8.360 nan 0.000 0.412 74 L N 4.656 125.949 121.223 0.117 0.000 2.283 74 L HA 0.482 4.822 4.340 -0.001 0.000 0.281 74 L C 0.178 177.123 176.870 0.125 0.000 1.033 74 L CA -0.482 54.423 54.840 0.109 0.000 0.848 74 L CB 0.916 43.045 42.059 0.118 0.000 1.226 74 L HN 0.345 nan 8.230 nan 0.000 0.429 75 R N 3.336 123.913 120.500 0.127 0.000 2.216 75 R HA 0.391 4.730 4.340 -0.001 0.000 0.332 75 R C -0.989 175.332 176.300 0.034 0.000 1.056 75 R CA -0.689 55.471 56.100 0.099 0.000 0.901 75 R CB 0.838 31.224 30.300 0.144 0.000 1.039 75 R HN 0.365 nan 8.270 nan 0.000 0.456 76 L N 4.575 125.792 121.223 -0.010 0.000 2.307 76 L HA 0.358 4.698 4.340 -0.001 0.000 0.284 76 L C -0.855 175.985 176.870 -0.050 0.000 1.023 76 L CA -0.352 54.429 54.840 -0.098 0.000 0.810 76 L CB 1.523 43.389 42.059 -0.322 0.000 1.231 76 L HN 0.535 nan 8.230 nan 0.000 0.423 77 N N 2.365 121.040 118.700 -0.042 0.000 2.500 77 N HA 0.067 4.807 4.740 -0.001 0.000 0.236 77 N C 0.872 176.363 175.510 -0.033 0.000 1.022 77 N CA 0.482 53.519 53.050 -0.022 0.000 0.935 77 N CB 1.172 39.654 38.487 -0.009 0.000 1.147 77 N HN 0.850 nan 8.380 nan 0.000 0.512 78 T N 1.049 115.587 114.554 -0.027 0.000 2.977 78 T HA -0.079 4.270 4.350 -0.001 0.000 0.271 78 T C 1.827 176.517 174.700 -0.017 0.000 1.105 78 T CA 0.742 62.826 62.100 -0.026 0.000 1.116 78 T CB -0.098 68.764 68.868 -0.010 0.000 0.878 78 T HN 0.459 nan 8.240 nan 0.000 0.509 79 L N 1.545 122.761 121.223 -0.011 0.000 2.395 79 L HA 0.166 4.506 4.340 -0.001 0.000 0.218 79 L C 1.889 178.754 176.870 -0.007 0.000 1.130 79 L CA 1.357 56.193 54.840 -0.007 0.000 0.826 79 L CB -0.508 41.549 42.059 -0.003 0.000 0.941 79 L HN 0.701 nan 8.230 nan 0.000 0.451 80 N N -3.057 115.636 118.700 -0.011 0.000 2.127 80 N HA 0.005 4.744 4.740 -0.001 0.000 0.229 80 N C -0.001 175.501 175.510 -0.014 0.000 1.374 80 N CA -0.120 52.925 53.050 -0.009 0.000 0.763 80 N CB 0.110 38.595 38.487 -0.003 0.000 1.269 80 N HN 0.084 nan 8.380 nan 0.000 0.516 81 N N 0.018 118.702 118.700 -0.027 0.000 2.713 81 N HA -0.154 4.586 4.740 -0.001 0.000 0.251 81 N C -0.879 174.611 175.510 -0.034 0.000 1.117 81 N CA 0.447 53.474 53.050 -0.039 0.000 0.770 81 N CB -0.702 37.767 38.487 -0.029 0.000 1.137 81 N HN 0.094 nan 8.380 nan 0.000 0.566 82 V N 1.635 121.535 119.914 -0.023 0.000 2.521 82 V HA 0.184 4.303 4.120 -0.001 0.000 0.286 82 V C 0.682 176.759 176.094 -0.028 0.000 1.034 82 V CA 0.157 62.447 62.300 -0.017 0.000 1.045 82 V CB 1.486 33.307 31.823 -0.003 0.000 0.974 82 V HN -0.038 nan 8.190 nan 0.000 0.480 83 V N 5.216 125.107 119.914 -0.039 0.000 2.667 83 V HA 0.491 4.611 4.120 -0.001 0.000 0.308 83 V C -0.133 175.931 176.094 -0.050 0.000 1.048 83 V CA -0.770 61.500 62.300 -0.050 0.000 0.928 83 V CB 2.045 33.819 31.823 -0.081 0.000 1.004 83 V HN 0.890 nan 8.190 nan 0.000 0.444 84 E N 2.913 123.111 120.200 -0.004 0.000 2.199 84 E HA 0.449 4.799 4.350 -0.001 0.000 0.265 84 E C -1.477 175.113 176.600 -0.017 0.000 0.882 84 E CA -0.882 55.512 56.400 -0.010 0.000 0.759 84 E CB 2.718 32.545 29.700 0.211 0.000 1.148 84 E HN 0.413 nan 8.360 nan 0.000 0.412 85 L N 4.061 125.149 121.223 -0.224 0.000 2.265 85 L HA 0.425 4.765 4.340 -0.001 0.000 0.289 85 L C -1.688 174.983 176.870 -0.332 0.000 1.033 85 L CA -0.268 54.451 54.840 -0.201 0.000 0.814 85 L CB 0.221 42.108 42.059 -0.285 0.000 1.203 85 L HN 0.462 nan 8.230 nan 0.000 0.423 86 W N 4.791 126.028 121.300 -0.106 0.000 2.606 86 W HA 0.806 5.466 4.660 -0.000 0.000 0.332 86 W C -0.282 176.192 176.519 -0.075 0.000 1.052 86 W CA -0.328 56.961 57.345 -0.094 0.000 1.223 86 W CB 2.027 31.450 29.460 -0.062 0.000 1.383 86 W HN 0.739 nan 8.180 nan 0.000 0.524 87 A N 2.828 125.723 122.820 0.125 0.000 2.549 87 A HA 0.740 5.059 4.320 -0.001 0.000 0.297 87 A C -1.526 176.161 177.584 0.171 0.000 1.061 87 A CA -0.914 51.190 52.037 0.113 0.000 0.690 87 A CB 0.974 20.005 19.000 0.052 0.000 1.287 87 A HN 0.626 nan 8.150 nan 0.000 0.402 88 L N 1.580 122.872 121.223 0.115 0.000 2.410 88 L HA 0.296 4.635 4.340 -0.001 0.000 0.273 88 L C 0.373 177.267 176.870 0.039 0.000 1.152 88 L CA 0.058 54.920 54.840 0.037 0.000 0.855 88 L CB 0.957 42.965 42.059 -0.085 0.000 1.129 88 L HN 0.739 nan 8.230 nan 0.000 0.463 89 T N 2.501 117.084 114.554 0.050 0.000 2.780 89 T HA 0.325 4.675 4.350 -0.001 0.000 0.294 89 T C -0.385 174.206 174.700 -0.182 0.000 0.949 89 T CA -0.152 61.932 62.100 -0.026 0.000 1.074 89 T CB 0.116 69.019 68.868 0.057 0.000 0.910 89 T HN 0.152 nan 8.240 nan 0.000 0.501 90 Y N 1.771 121.921 120.300 -0.250 0.000 2.354 90 Y HA 0.512 5.062 4.550 -0.000 0.000 0.322 90 Y C 0.539 176.323 175.900 -0.194 0.000 1.253 90 Y CA -1.095 56.901 58.100 -0.173 0.000 1.272 90 Y CB 0.836 39.167 38.460 -0.215 0.000 1.255 90 Y HN 0.365 nan 8.280 nan 0.000 0.500 91 L N 2.892 124.184 121.223 0.114 0.000 2.334 91 L HA 0.565 4.904 4.340 -0.001 0.000 0.275 91 L C -0.067 176.802 176.870 -0.003 0.000 1.036 91 L CA -0.870 53.969 54.840 -0.003 0.000 0.807 91 L CB 1.595 43.680 42.059 0.044 0.000 1.231 91 L HN 0.596 nan 8.230 nan 0.000 0.438 92 R N 1.124 121.430 120.500 -0.323 0.000 2.607 92 R HA 0.173 4.512 4.340 -0.001 0.000 0.261 92 R C 1.060 177.155 176.300 -0.341 0.000 1.051 92 R CA -0.582 55.283 56.100 -0.392 0.000 1.110 92 R CB 1.050 30.850 30.300 -0.833 0.000 1.158 92 R HN 0.769 nan 8.270 nan 0.000 0.543 93 W N 1.738 122.985 121.300 -0.089 0.000 2.308 93 W HA -0.262 4.398 4.660 -0.001 0.000 0.301 93 W C 0.980 177.580 176.519 0.136 0.000 1.220 93 W CA 1.249 58.673 57.345 0.132 0.000 1.240 93 W CB -0.785 28.730 29.460 0.092 0.000 1.142 93 W HN 0.605 nan 8.180 nan 0.000 0.521 94 F N 1.030 120.450 119.950 -0.883 0.000 2.771 94 F HA 0.245 4.771 4.527 -0.001 0.000 0.299 94 F C 1.490 177.087 175.800 -0.338 0.000 1.177 94 F CA 0.675 58.188 58.000 -0.811 0.000 1.450 94 F CB -1.097 37.114 39.000 -1.313 0.000 1.114 94 F HN -0.065 nan 8.300 nan 0.000 0.587 95 E N 0.239 120.189 120.200 -0.417 0.000 2.498 95 E HA 0.172 4.522 4.350 -0.001 0.000 0.203 95 E C 0.045 176.529 176.600 -0.194 0.000 1.013 95 E CA -0.154 56.100 56.400 -0.244 0.000 0.927 95 E CB 0.743 30.256 29.700 -0.312 0.000 1.012 95 E HN 0.200 nan 8.360 nan 0.000 0.482 96 V N 2.605 122.398 119.914 -0.201 0.000 2.686 96 V HA 0.012 4.131 4.120 -0.001 0.000 0.295 96 V C 0.434 176.333 176.094 -0.325 0.000 1.055 96 V CA -0.555 61.564 62.300 -0.302 0.000 1.050 96 V CB 1.095 32.618 31.823 -0.500 0.000 0.984 96 V HN 0.192 nan 8.190 nan 0.000 0.482 97 N N 7.137 125.686 118.700 -0.251 0.000 2.482 97 N HA 0.167 4.907 4.740 -0.001 0.000 0.242 97 N C -1.234 174.079 175.510 -0.328 0.000 1.100 97 N CA -1.880 51.046 53.050 -0.207 0.000 0.946 97 N CB 1.521 39.936 38.487 -0.120 0.000 1.227 97 N HN 0.333 nan 8.380 nan 0.000 0.508 98 P HA -0.234 nan 4.420 nan 0.000 0.215 98 P C 1.610 178.755 177.300 -0.258 0.000 1.163 98 P CA 0.885 63.627 63.100 -0.597 0.000 0.894 98 P CB 0.423 31.982 31.700 -0.235 0.000 0.791 99 L N 0.054 121.240 121.223 -0.062 0.000 2.017 99 L HA -0.069 4.271 4.340 -0.001 0.000 0.208 99 L C 2.610 179.427 176.870 -0.090 0.000 1.073 99 L CA 2.314 57.128 54.840 -0.043 0.000 0.745 99 L CB -1.660 40.396 42.059 -0.006 0.000 0.894 99 L HN -0.058 nan 8.230 nan 0.000 0.432 100 A N -1.445 121.331 122.820 -0.074 0.000 1.940 100 A HA -0.295 4.025 4.320 -0.001 0.000 0.219 100 A C 2.417 179.993 177.584 -0.013 0.000 1.176 100 A CA 1.830 53.840 52.037 -0.045 0.000 0.631 100 A CB -1.112 17.873 19.000 -0.025 0.000 0.814 100 A HN 0.764 nan 8.150 nan 0.000 0.446 101 H N -1.873 117.101 119.070 -0.160 0.000 2.326 101 H HA -0.127 4.428 4.556 -0.001 0.000 0.301 101 H C 1.878 177.105 175.328 -0.168 0.000 1.081 101 H CA 2.034 57.918 56.048 -0.273 0.000 1.334 101 H CB -0.245 29.116 29.762 -0.668 0.000 1.385 101 H HN 0.659 nan 8.280 nan 0.000 0.504 102 Y N 0.757 121.054 120.300 -0.006 0.000 2.293 102 Y HA -0.083 4.466 4.550 -0.001 0.000 0.291 102 Y C 2.933 178.724 175.900 -0.181 0.000 1.137 102 Y CA 0.502 58.572 58.100 -0.049 0.000 1.202 102 Y CB 0.088 38.492 38.460 -0.094 0.000 0.990 102 Y HN 0.118 nan 8.280 nan 0.000 0.537 103 R N -0.039 120.407 120.500 -0.091 0.000 2.189 103 R HA -0.188 4.151 4.340 -0.001 0.000 0.223 103 R C 2.064 178.248 176.300 -0.195 0.000 1.092 103 R CA 1.205 57.222 56.100 -0.138 0.000 0.989 103 R CB -0.151 30.067 30.300 -0.135 0.000 0.876 103 R HN 0.463 nan 8.270 nan 0.000 0.457 104 Q N -0.911 118.685 119.800 -0.341 0.000 2.339 104 Q HA 0.013 4.353 4.340 -0.001 0.000 0.205 104 Q C 0.600 176.125 176.000 -0.793 0.000 0.925 104 Q CA 0.863 56.282 55.803 -0.640 0.000 0.898 104 Q CB 0.484 28.651 28.738 -0.952 0.000 1.013 104 Q HN 0.279 nan 8.270 nan 0.000 0.504 105 F N -0.809 119.036 119.950 -0.174 0.000 2.784 105 F HA 0.283 4.810 4.527 -0.001 0.000 0.323 105 F C 0.305 176.124 175.800 0.031 0.000 1.085 105 F CA -0.630 57.309 58.000 -0.101 0.000 1.196 105 F CB 0.773 39.641 39.000 -0.220 0.000 1.053 105 F HN -0.092 nan 8.300 nan 0.000 0.578 106 N N 2.156 120.983 118.700 0.212 0.000 2.483 106 N HA 0.232 4.972 4.740 -0.001 0.000 0.267 106 N C -1.889 173.677 175.510 0.093 0.000 0.998 106 N CA -2.617 50.544 53.050 0.186 0.000 0.918 106 N CB 1.845 40.470 38.487 0.230 0.000 1.215 106 N HN -0.204 nan 8.380 nan 0.000 0.500 107 P HA -0.136 nan 4.420 nan 0.000 0.217 107 P C 0.300 177.630 177.300 0.050 0.000 1.148 107 P CA 1.115 64.242 63.100 0.045 0.000 0.828 107 P CB 0.586 32.313 31.700 0.044 0.000 0.783 108 D N 0.362 120.814 120.400 0.088 0.000 2.149 108 D HA -0.134 4.506 4.640 -0.001 0.000 0.198 108 D C 2.211 178.602 176.300 0.152 0.000 0.990 108 D CA 1.722 55.795 54.000 0.121 0.000 0.839 108 D CB -0.864 40.047 40.800 0.184 0.000 0.948 108 D HN 0.139 nan 8.370 nan 0.000 0.460 109 A N 0.419 123.280 122.820 0.069 0.000 1.972 109 A HA -0.181 4.139 4.320 -0.001 0.000 0.219 109 A C 1.914 179.465 177.584 -0.055 0.000 1.169 109 A CA 1.417 53.369 52.037 -0.142 0.000 0.635 109 A CB -0.192 18.591 19.000 -0.362 0.000 0.810 109 A HN 0.156 nan 8.150 nan 0.000 0.446 110 N N -0.929 117.756 118.700 -0.024 0.000 2.454 110 N HA 0.165 4.905 4.740 -0.001 0.000 0.177 110 N C 1.592 177.102 175.510 -0.000 0.000 1.049 110 N CA 0.780 53.818 53.050 -0.021 0.000 0.887 110 N CB -0.019 38.449 38.487 -0.032 0.000 1.095 110 N HN 0.485 nan 8.380 nan 0.000 0.446 111 I N 0.887 121.464 120.570 0.011 0.000 2.400 111 I HA -0.012 4.158 4.170 -0.001 0.000 0.248 111 I C 0.879 177.005 176.117 0.014 0.000 1.109 111 I CA 0.560 61.867 61.300 0.011 0.000 1.425 111 I CB 0.094 38.102 38.000 0.012 0.000 1.094 111 I HN -0.094 nan 8.210 nan 0.000 0.425 112 L N 0.620 121.859 121.223 0.027 0.000 2.448 112 L HA 0.265 4.605 4.340 -0.001 0.000 0.258 112 L C 0.140 177.033 176.870 0.038 0.000 1.104 112 L CA -0.373 54.477 54.840 0.017 0.000 0.800 112 L CB 0.346 42.401 42.059 -0.006 0.000 1.241 112 L HN 0.124 nan 8.230 nan 0.000 0.472 113 N N 1.093 119.805 118.700 0.019 0.000 2.735 113 N HA 0.237 4.976 4.740 -0.001 0.000 0.312 113 N C -0.751 174.774 175.510 0.026 0.000 1.843 113 N CA -0.221 52.851 53.050 0.037 0.000 0.945 113 N CB 0.771 39.269 38.487 0.019 0.000 1.299 113 N HN 0.447 nan 8.380 nan 0.000 0.489 114 R N 1.291 121.812 120.500 0.036 0.000 2.539 114 R HA 0.293 4.632 4.340 -0.001 0.000 0.275 114 R C -1.891 174.445 176.300 0.060 0.000 1.077 114 R CA -1.082 54.977 56.100 -0.068 0.000 1.097 114 R CB 0.313 30.383 30.300 -0.382 0.000 1.018 114 R HN 0.160 nan 8.270 nan 0.000 0.483 115 P HA -0.070 nan 4.420 nan 0.000 0.268 115 P C 0.555 177.957 177.300 0.171 0.000 1.205 115 P CA -0.216 62.938 63.100 0.090 0.000 0.771 115 P CB 0.687 32.422 31.700 0.059 0.000 0.858 116 L N 4.472 125.817 121.223 0.204 0.000 2.021 116 L HA -0.304 4.036 4.340 -0.001 0.000 0.215 116 L C 1.994 179.010 176.870 0.244 0.000 1.074 116 L CA 2.758 57.763 54.840 0.276 0.000 0.760 116 L CB -1.748 40.421 42.059 0.183 0.000 0.889 116 L HN 0.543 nan 8.230 nan 0.000 0.433 117 N N -1.842 116.951 118.700 0.155 0.000 2.334 117 N HA -0.346 4.394 4.740 -0.001 0.000 0.187 117 N C 1.868 177.431 175.510 0.087 0.000 1.016 117 N CA 1.891 55.011 53.050 0.117 0.000 0.879 117 N CB -1.115 37.423 38.487 0.085 0.000 0.965 117 N HN 0.631 nan 8.380 nan 0.000 0.438 118 Y N 0.202 120.467 120.300 -0.058 0.000 2.145 118 Y HA -0.215 4.334 4.550 -0.001 0.000 0.286 118 Y C 1.419 177.199 175.900 -0.200 0.000 1.145 118 Y CA 1.506 59.480 58.100 -0.211 0.000 1.148 118 Y CB -0.487 37.706 38.460 -0.445 0.000 0.981 118 Y HN 0.125 nan 8.280 nan 0.000 0.507 119 Y N 0.109 120.461 120.300 0.087 0.000 2.373 119 Y HA -0.157 4.392 4.550 -0.001 0.000 0.293 119 Y C 2.275 178.320 175.900 0.242 0.000 1.129 119 Y CA 0.883 59.070 58.100 0.145 0.000 1.226 119 Y CB -0.325 38.360 38.460 0.376 0.000 1.000 119 Y HN 0.199 nan 8.280 nan 0.000 0.549 120 N N 0.490 119.354 118.700 0.274 0.000 2.106 120 N HA -0.124 4.615 4.740 -0.001 0.000 0.188 120 N C 1.567 177.207 175.510 0.216 0.000 1.029 120 N CA 1.237 54.434 53.050 0.244 0.000 0.848 120 N CB -0.231 38.359 38.487 0.172 0.000 1.007 120 N HN 0.371 nan 8.380 nan 0.000 0.423 121 K N 0.515 120.966 120.400 0.087 0.000 2.057 121 K HA -0.060 4.260 4.320 -0.001 0.000 0.206 121 K C 1.945 178.548 176.600 0.005 0.000 1.050 121 K CA 0.520 56.826 56.287 0.032 0.000 0.935 121 K CB -0.224 32.254 32.500 -0.038 0.000 0.715 121 K HN -0.003 nan 8.250 nan 0.000 0.439 122 L N 0.701 121.867 121.223 -0.095 0.000 2.046 122 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 122 L C 2.011 179.003 176.870 0.204 0.000 1.077 122 L CA 1.572 56.358 54.840 -0.089 0.000 0.747 122 L CB -0.577 41.249 42.059 -0.389 0.000 0.896 122 L HN 0.059 nan 8.230 nan 0.000 0.432 123 F N 0.178 120.297 119.950 0.283 0.000 2.084 123 F HA -0.216 4.311 4.527 -0.001 0.000 0.296 123 F C 2.805 178.670 175.800 0.108 0.000 1.111 123 F CA 1.774 59.921 58.000 0.244 0.000 1.224 123 F CB -0.697 38.388 39.000 0.141 0.000 0.991 123 F HN 0.291 nan 8.300 nan 0.000 0.471 124 S N -0.883 114.955 115.700 0.230 0.000 2.469 124 S HA -0.166 4.304 4.470 -0.001 0.000 0.238 124 S C 1.583 176.093 174.600 -0.149 0.000 0.998 124 S CA 1.431 59.677 58.200 0.077 0.000 0.957 124 S CB -0.625 62.745 63.200 0.282 0.000 0.764 124 S HN 0.652 nan 8.310 nan 0.000 0.514 125 E N 0.489 120.634 120.200 -0.092 0.000 2.389 125 E HA 0.030 4.380 4.350 -0.001 0.000 0.199 125 E C 1.847 178.360 176.600 -0.144 0.000 0.978 125 E CA 1.044 57.374 56.400 -0.115 0.000 0.912 125 E CB 0.358 30.020 29.700 -0.064 0.000 0.907 125 E HN 0.859 nan 8.360 nan 0.000 0.494 126 T N -2.089 112.374 114.554 -0.152 0.000 2.978 126 T HA 0.352 4.702 4.350 -0.001 0.000 0.248 126 T C 0.973 175.530 174.700 -0.238 0.000 1.018 126 T CA 0.042 62.062 62.100 -0.133 0.000 1.026 126 T CB 0.259 69.116 68.868 -0.018 0.000 1.032 126 T HN 0.056 nan 8.240 nan 0.000 0.485 127 A N 2.702 125.239 122.820 -0.471 0.000 2.531 127 A HA 0.346 4.665 4.320 -0.001 0.000 0.236 127 A C 0.471 177.796 177.584 -0.432 0.000 1.062 127 A CA -0.295 51.355 52.037 -0.645 0.000 0.760 127 A CB -0.356 17.838 19.000 -1.343 0.000 0.995 127 A HN 0.477 nan 8.150 nan 0.000 0.501 128 N N 1.386 119.914 118.700 -0.287 0.000 2.405 128 N HA 0.045 4.785 4.740 -0.001 0.000 0.260 128 N C 0.683 176.057 175.510 -0.226 0.000 1.152 128 N CA 0.176 53.102 53.050 -0.207 0.000 0.948 128 N CB 0.504 38.879 38.487 -0.187 0.000 1.111 128 N HN 0.584 nan 8.380 nan 0.000 0.485 129 K N 2.295 122.521 120.400 -0.290 0.000 2.442 129 K HA 0.019 4.339 4.320 -0.001 0.000 0.198 129 K C 0.383 177.044 176.600 0.102 0.000 1.042 129 K CA 0.601 56.713 56.287 -0.292 0.000 0.958 129 K CB 0.248 32.472 32.500 -0.460 0.000 0.766 129 K HN 0.538 nan 8.250 nan 0.000 0.474 130 N N 1.256 119.961 118.700 0.008 0.000 2.214 130 N HA -0.024 4.715 4.740 -0.001 0.000 0.214 130 N C -0.696 174.709 175.510 -0.176 0.000 1.132 130 N CA 0.112 53.183 53.050 0.035 0.000 0.856 130 N CB 0.685 39.151 38.487 -0.035 0.000 1.020 130 N HN 0.263 nan 8.380 nan 0.000 0.509 131 E N 1.502 121.563 120.200 -0.231 0.000 2.146 131 E HA 0.285 4.634 4.350 -0.001 0.000 0.282 131 E C -0.634 175.734 176.600 -0.388 0.000 0.989 131 E CA -0.317 55.830 56.400 -0.420 0.000 0.799 131 E CB 0.855 30.296 29.700 -0.431 0.000 1.088 131 E HN 0.124 nan 8.360 nan 0.000 0.397 132 L N 3.862 124.815 121.223 -0.450 0.000 2.365 132 L HA 0.450 4.790 4.340 -0.001 0.000 0.267 132 L C -0.946 175.592 176.870 -0.553 0.000 1.033 132 L CA -1.072 53.536 54.840 -0.386 0.000 0.802 132 L CB 0.904 42.703 42.059 -0.432 0.000 1.267 132 L HN 0.571 nan 8.230 nan 0.000 0.457 133 Y N 0.944 121.349 120.300 0.176 0.000 2.338 133 Y HA 0.400 4.949 4.550 -0.001 0.000 0.333 133 Y C -0.236 175.814 175.900 0.250 0.000 0.968 133 Y CA -0.803 57.451 58.100 0.257 0.000 1.123 133 Y CB 1.668 40.293 38.460 0.275 0.000 1.165 133 Y HN 0.265 nan 8.280 nan 0.000 0.452 134 L N 4.034 125.455 121.223 0.330 0.000 2.439 134 L HA 0.586 4.926 4.340 -0.001 0.000 0.269 134 L C 0.320 177.208 176.870 0.029 0.000 1.179 134 L CA 0.509 55.389 54.840 0.066 0.000 0.828 134 L CB 0.659 42.725 42.059 0.013 0.000 1.106 134 L HN 0.822 nan 8.230 nan 0.000 0.467 135 T N 1.198 115.707 114.554 -0.075 0.000 2.883 135 T HA 0.713 5.062 4.350 -0.001 0.000 0.296 135 T C 0.253 174.917 174.700 -0.060 0.000 1.117 135 T CA -0.297 61.774 62.100 -0.050 0.000 1.006 135 T CB 1.474 70.314 68.868 -0.046 0.000 1.191 135 T HN 0.712 nan 8.240 nan 0.000 0.508 136 A N 0.030 122.829 122.820 -0.035 0.000 2.251 136 A HA 0.304 4.624 4.320 -0.001 0.000 0.209 136 A C 0.746 178.333 177.584 0.006 0.000 1.187 136 A CA -0.136 51.893 52.037 -0.012 0.000 0.823 136 A CB -0.653 18.340 19.000 -0.012 0.000 0.846 136 A HN 0.869 nan 8.150 nan 0.000 0.486 137 E N 0.919 121.122 120.200 0.006 0.000 2.217 137 E HA 0.344 4.693 4.350 -0.001 0.000 0.279 137 E C -0.828 175.827 176.600 0.092 0.000 1.068 137 E CA -0.270 56.154 56.400 0.039 0.000 0.882 137 E CB 0.263 29.980 29.700 0.028 0.000 1.039 137 E HN 0.453 nan 8.360 nan 0.000 0.418 138 L N 3.394 124.695 121.223 0.131 0.000 2.371 138 L HA 0.527 4.866 4.340 -0.001 0.000 0.272 138 L C 0.067 177.114 176.870 0.295 0.000 1.124 138 L CA -0.477 54.503 54.840 0.233 0.000 0.816 138 L CB 1.304 43.522 42.059 0.264 0.000 1.129 138 L HN 0.582 nan 8.230 nan 0.000 0.448 139 A N 2.496 125.451 122.820 0.224 0.000 2.475 139 A HA 0.479 4.798 4.320 -0.001 0.000 0.301 139 A C -0.892 176.433 177.584 -0.432 0.000 1.059 139 A CA -0.600 51.425 52.037 -0.021 0.000 0.710 139 A CB 1.586 20.577 19.000 -0.016 0.000 1.288 139 A HN 0.721 nan 8.150 nan 0.000 0.408 140 E N 1.814 121.468 120.200 -0.909 0.000 2.259 140 E HA 0.536 4.885 4.350 -0.001 0.000 0.281 140 E C -1.124 175.009 176.600 -0.779 0.000 1.027 140 E CA -0.278 55.317 56.400 -1.341 0.000 0.838 140 E CB 0.560 29.334 29.700 -1.542 0.000 1.066 140 E HN 0.578 nan 8.360 nan 0.000 0.401 141 L N 3.261 124.062 121.223 -0.704 0.000 2.334 141 L HA 0.401 4.740 4.340 -0.001 0.000 0.272 141 L C -0.191 176.355 176.870 -0.539 0.000 1.020 141 L CA -1.164 53.326 54.840 -0.582 0.000 0.812 141 L CB 1.721 43.457 42.059 -0.538 0.000 1.264 141 L HN 0.460 nan 8.230 nan 0.000 0.439 142 Q N 1.873 121.324 119.800 -0.583 0.000 2.316 142 Q HA 0.359 4.698 4.340 -0.001 0.000 0.264 142 Q C 0.662 176.239 176.000 -0.705 0.000 0.987 142 Q CA -0.456 54.884 55.803 -0.772 0.000 0.852 142 Q CB 2.501 30.423 28.738 -1.360 0.000 1.287 142 Q HN 0.621 nan 8.270 nan 0.000 0.448 143 L N 1.796 122.674 121.223 -0.575 0.000 2.127 143 L HA -0.201 4.139 4.340 -0.001 0.000 0.211 143 L C 1.733 178.532 176.870 -0.119 0.000 1.089 143 L CA 1.340 55.898 54.840 -0.470 0.000 0.757 143 L CB -0.540 41.044 42.059 -0.793 0.000 0.899 143 L HN 0.605 nan 8.230 nan 0.000 0.434 144 F N -1.514 118.449 119.950 0.022 0.000 2.722 144 F HA 0.009 4.536 4.527 -0.001 0.000 0.298 144 F C 1.579 177.459 175.800 0.134 0.000 1.175 144 F CA 0.411 58.478 58.000 0.112 0.000 1.462 144 F CB -0.876 38.169 39.000 0.075 0.000 1.111 144 F HN 0.031 nan 8.300 nan 0.000 0.592 145 N N -0.089 118.620 118.700 0.015 0.000 2.205 145 N HA 0.042 4.782 4.740 -0.001 0.000 0.201 145 N C -0.234 175.383 175.510 0.179 0.000 1.128 145 N CA -0.230 52.905 53.050 0.142 0.000 0.867 145 N CB -0.110 38.376 38.487 -0.001 0.000 0.996 145 N HN 0.289 nan 8.380 nan 0.000 0.503 146 F N 1.561 121.538 119.950 0.046 0.000 2.538 146 F HA 0.151 4.678 4.527 -0.001 0.000 0.371 146 F C 1.191 177.082 175.800 0.152 0.000 1.087 146 F CA 0.099 58.151 58.000 0.088 0.000 1.250 146 F CB 0.537 39.602 39.000 0.108 0.000 1.110 146 F HN -0.118 nan 8.300 nan 0.000 0.570 147 I N 4.238 124.400 120.570 -0.681 0.000 3.132 147 I HA 0.166 4.336 4.170 -0.001 0.000 0.255 147 I C 0.167 175.720 176.117 -0.940 0.000 1.118 147 I CA -0.025 60.946 61.300 -0.549 0.000 1.463 147 I CB 0.117 37.988 38.000 -0.214 0.000 1.356 147 I HN 0.629 nan 8.210 nan 0.000 0.463 148 R N -0.500 119.379 120.500 -1.036 0.000 2.728 148 R HA 0.416 4.755 4.340 -0.001 0.000 0.274 148 R C -1.642 174.624 176.300 -0.057 0.000 1.032 148 R CA -0.778 54.984 56.100 -0.563 0.000 0.866 148 R CB 1.356 31.542 30.300 -0.190 0.000 1.263 148 R HN -0.230 nan 8.270 nan 0.000 0.475 149 V N 1.446 121.518 119.914 0.263 0.000 2.572 149 V HA 0.435 4.554 4.120 -0.001 0.000 0.291 149 V C 0.580 176.778 176.094 0.173 0.000 1.039 149 V CA 0.309 62.785 62.300 0.292 0.000 1.055 149 V CB 0.963 32.942 31.823 0.259 0.000 0.969 149 V HN 0.822 nan 8.190 nan 0.000 0.482 150 A N 4.197 127.119 122.820 0.169 0.000 2.310 150 A HA 0.562 4.882 4.320 -0.001 0.000 0.299 150 A C 0.144 177.834 177.584 0.176 0.000 1.147 150 A CA -0.523 51.620 52.037 0.176 0.000 0.818 150 A CB 0.276 19.316 19.000 0.065 0.000 1.096 150 A HN 0.821 nan 8.150 nan 0.000 0.495 151 N N 2.025 120.854 118.700 0.216 0.000 2.589 151 N HA 0.397 5.136 4.740 -0.001 0.000 0.232 151 N C -1.223 174.410 175.510 0.205 0.000 1.015 151 N CA -0.134 53.016 53.050 0.167 0.000 0.931 151 N CB 0.682 39.242 38.487 0.121 0.000 1.150 151 N HN 0.260 nan 8.380 nan 0.000 0.512 152 V N 4.863 124.866 119.914 0.148 0.000 2.439 152 V HA 0.531 4.651 4.120 -0.001 0.000 0.282 152 V C 0.548 176.708 176.094 0.110 0.000 1.039 152 V CA -0.535 61.829 62.300 0.108 0.000 0.913 152 V CB 0.935 32.769 31.823 0.017 0.000 0.983 152 V HN 0.706 nan 8.190 nan 0.000 0.460 153 M N 2.411 122.077 119.600 0.111 0.000 2.664 153 M HA 0.733 5.213 4.480 -0.001 0.000 0.279 153 M C -1.215 175.126 176.300 0.070 0.000 1.275 153 M CA -0.897 54.468 55.300 0.109 0.000 0.829 153 M CB 2.252 34.948 32.600 0.160 0.000 1.727 153 M HN 0.593 nan 8.290 nan 0.000 0.459 154 D N 0.857 121.294 120.400 0.061 0.000 2.433 154 D HA 0.430 5.069 4.640 -0.001 0.000 0.255 154 D C 1.260 177.585 176.300 0.042 0.000 1.226 154 D CA 0.046 54.056 54.000 0.016 0.000 1.015 154 D CB 0.179 40.986 40.800 0.011 0.000 1.091 154 D HN 0.793 nan 8.370 nan 0.000 0.527 155 G N -0.912 107.881 108.800 -0.012 0.000 2.440 155 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.218 155 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.218 155 G C 1.509 176.474 174.900 0.109 0.000 1.154 155 G CA 1.602 46.718 45.100 0.027 0.000 0.767 155 G HN 0.593 nan 8.290 nan 0.000 0.552 156 S N 0.830 116.569 115.700 0.066 0.000 2.348 156 S HA -0.085 4.384 4.470 -0.001 0.000 0.221 156 S C 2.112 176.758 174.600 0.076 0.000 1.033 156 S CA 1.561 59.798 58.200 0.061 0.000 1.010 156 S CB -0.392 62.830 63.200 0.036 0.000 0.891 156 S HN 0.422 nan 8.310 nan 0.000 0.442 157 K N 0.128 120.579 120.400 0.085 0.000 2.103 157 K HA -0.106 4.213 4.320 -0.001 0.000 0.207 157 K C 1.997 178.655 176.600 0.097 0.000 1.048 157 K CA 1.355 57.687 56.287 0.075 0.000 0.930 157 K CB -0.328 32.222 32.500 0.083 0.000 0.716 157 K HN 0.633 nan 8.250 nan 0.000 0.444 158 W N 2.510 123.790 121.300 -0.033 0.000 2.338 158 W HA -0.225 4.435 4.660 -0.001 0.000 0.304 158 W C 1.431 177.925 176.519 -0.041 0.000 1.212 158 W CA 1.399 58.719 57.345 -0.042 0.000 1.264 158 W CB 0.101 29.532 29.460 -0.049 0.000 1.142 158 W HN 0.091 nan 8.180 nan 0.000 0.512 159 E N 0.319 120.570 120.200 0.086 0.000 2.085 159 E HA -0.197 4.153 4.350 -0.001 0.000 0.194 159 E C 2.149 178.688 176.600 -0.102 0.000 0.994 159 E CA 1.587 57.979 56.400 -0.013 0.000 0.801 159 E CB -0.948 28.776 29.700 0.038 0.000 0.743 159 E HN 0.220 nan 8.360 nan 0.000 0.453 160 V N 1.163 121.031 119.914 -0.075 0.000 2.343 160 V HA -0.214 3.906 4.120 -0.001 0.000 0.247 160 V C 2.391 178.395 176.094 -0.150 0.000 1.051 160 V CA 1.456 63.704 62.300 -0.087 0.000 1.036 160 V CB -0.404 31.389 31.823 -0.050 0.000 0.654 160 V HN 0.147 nan 8.190 nan 0.000 0.451 161 L N -0.062 121.030 121.223 -0.219 0.000 2.418 161 L HA 0.072 4.411 4.340 -0.001 0.000 0.218 161 L C 2.229 178.829 176.870 -0.449 0.000 1.125 161 L CA 1.542 56.205 54.840 -0.295 0.000 0.835 161 L CB -0.743 41.142 42.059 -0.290 0.000 0.953 161 L HN 0.239 nan 8.230 nan 0.000 0.454 162 K N -0.220 119.835 120.400 -0.575 0.000 2.097 162 K HA -0.302 4.017 4.320 -0.001 0.000 0.223 162 K C 1.832 178.193 176.600 -0.398 0.000 1.049 162 K CA 2.230 58.147 56.287 -0.616 0.000 0.956 162 K CB -0.900 31.373 32.500 -0.378 0.000 0.746 162 K HN 0.511 nan 8.250 nan 0.000 0.461 163 G N -0.313 108.330 108.800 -0.261 0.000 2.509 163 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.218 163 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.218 163 G C 0.478 175.270 174.900 -0.180 0.000 1.124 163 G CA 0.621 45.610 45.100 -0.185 0.000 0.776 163 G HN 0.359 nan 8.290 nan 0.000 0.547 164 N N 0.464 119.034 118.700 -0.216 0.000 2.757 164 N HA 0.214 4.954 4.740 -0.001 0.000 0.296 164 N C -0.592 174.787 175.510 -0.219 0.000 1.874 164 N CA -0.174 52.769 53.050 -0.179 0.000 0.885 164 N CB 1.848 40.253 38.487 -0.138 0.000 1.242 164 N HN 0.164 nan 8.380 nan 0.000 0.488 165 V N -1.647 118.112 119.914 -0.258 0.000 2.483 165 V HA 0.484 4.603 4.120 -0.001 0.000 0.295 165 V C -0.075 175.919 176.094 -0.167 0.000 1.035 165 V CA -0.763 61.373 62.300 -0.273 0.000 0.896 165 V CB 2.242 33.802 31.823 -0.437 0.000 0.986 165 V HN 0.033 nan 8.190 nan 0.000 0.447 166 D N 7.031 127.345 120.400 -0.143 0.000 2.411 166 D HA 0.382 5.022 4.640 -0.001 0.000 0.225 166 D C -1.143 175.059 176.300 -0.164 0.000 1.156 166 D CA -2.358 51.571 54.000 -0.118 0.000 0.874 166 D CB 1.764 42.509 40.800 -0.092 0.000 1.034 166 D HN 0.504 nan 8.370 nan 0.000 0.502 167 P HA -0.143 nan 4.420 nan 0.000 0.227 167 P C 0.207 177.377 177.300 -0.217 0.000 1.145 167 P CA 0.981 63.990 63.100 -0.152 0.000 0.769 167 P CB 0.384 32.062 31.700 -0.038 0.000 0.769 168 E N -1.328 118.756 120.200 -0.193 0.000 2.526 168 E HA 0.125 4.474 4.350 -0.001 0.000 0.208 168 E C 2.032 178.543 176.600 -0.149 0.000 0.997 168 E CA -0.150 56.152 56.400 -0.164 0.000 0.961 168 E CB 0.433 30.082 29.700 -0.085 0.000 1.030 168 E HN 0.169 nan 8.360 nan 0.000 0.483 169 R N 0.458 120.835 120.500 -0.205 0.000 2.470 169 R HA 0.066 4.405 4.340 -0.001 0.000 0.210 169 R C -0.597 175.673 176.300 -0.050 0.000 0.873 169 R CA 0.092 56.175 56.100 -0.028 0.000 1.015 169 R CB 0.812 31.101 30.300 -0.019 0.000 1.348 169 R HN -0.067 nan 8.270 nan 0.000 0.650 170 D N 0.573 120.791 120.400 -0.305 0.000 2.198 170 D HA 0.287 4.927 4.640 -0.001 0.000 0.245 170 D C -0.842 175.247 176.300 -0.352 0.000 1.079 170 D CA 0.196 54.121 54.000 -0.124 0.000 0.854 170 D CB 1.304 42.096 40.800 -0.013 0.000 1.148 170 D HN -0.029 nan 8.370 nan 0.000 0.456 171 F N -0.390 119.657 119.950 0.161 0.000 2.643 171 F HA 0.436 4.962 4.527 -0.001 0.000 0.314 171 F C 0.454 176.104 175.800 -0.249 0.000 1.096 171 F CA -0.923 57.007 58.000 -0.116 0.000 0.953 171 F CB 2.181 41.051 39.000 -0.217 0.000 1.345 171 F HN -0.020 nan 8.300 nan 0.000 0.468 172 T N 1.043 115.325 114.554 -0.454 0.000 2.876 172 T HA 0.780 5.130 4.350 -0.001 0.000 0.289 172 T C -1.884 172.590 174.700 -0.376 0.000 1.014 172 T CA -0.482 61.355 62.100 -0.437 0.000 0.986 172 T CB 1.295 69.627 68.868 -0.893 0.000 1.021 172 T HN 0.422 nan 8.240 nan 0.000 0.458 173 V N 5.810 125.585 119.914 -0.232 0.000 2.638 173 V HA 0.542 4.661 4.120 -0.001 0.000 0.306 173 V C 0.359 176.338 176.094 -0.192 0.000 1.052 173 V CA -0.746 61.435 62.300 -0.198 0.000 0.885 173 V CB 1.937 33.742 31.823 -0.029 0.000 0.999 173 V HN 0.962 nan 8.190 nan 0.000 0.424 174 R N 2.136 122.463 120.500 -0.288 0.000 2.369 174 R HA 0.368 4.708 4.340 -0.001 0.000 0.210 174 R C -0.648 175.312 176.300 -0.567 0.000 0.881 174 R CA 0.285 56.082 56.100 -0.505 0.000 1.031 174 R CB 0.698 30.502 30.300 -0.827 0.000 1.184 174 R HN 0.670 nan 8.270 nan 0.000 0.581 175 Y N -0.543 119.849 120.300 0.153 0.000 2.634 175 Y HA 0.523 5.073 4.550 -0.001 0.000 0.340 175 Y C -0.612 175.443 175.900 0.257 0.000 1.058 175 Y CA -1.405 56.860 58.100 0.276 0.000 1.081 175 Y CB 1.626 40.408 38.460 0.536 0.000 1.295 175 Y HN -0.202 nan 8.280 nan 0.000 0.487 176 I N 2.216 123.024 120.570 0.396 0.000 2.646 176 I HA 0.772 4.942 4.170 -0.001 0.000 0.299 176 I C -0.968 175.233 176.117 0.140 0.000 1.036 176 I CA -0.555 60.874 61.300 0.214 0.000 1.074 176 I CB 0.933 38.994 38.000 0.101 0.000 1.258 176 I HN 0.937 nan 8.210 nan 0.000 0.430 177 C N 3.666 122.964 119.300 -0.002 0.000 3.332 177 C HA 0.583 5.043 4.460 -0.001 0.000 0.329 177 C C -0.477 174.387 174.990 -0.210 0.000 1.434 177 C CA -0.890 57.979 59.018 -0.247 0.000 1.314 177 C CB 1.450 28.774 27.740 -0.693 0.000 1.664 177 C HN 0.731 nan 8.230 nan 0.000 0.457 178 E N 1.235 121.272 120.200 -0.272 0.000 2.404 178 E HA 0.186 4.536 4.350 -0.001 0.000 0.261 178 E C -1.686 174.811 176.600 -0.172 0.000 1.074 178 E CA -1.236 55.051 56.400 -0.188 0.000 0.917 178 E CB 0.556 30.144 29.700 -0.187 0.000 0.965 178 E HN 0.452 nan 8.360 nan 0.000 0.433 179 P HA -0.127 nan 4.420 nan 0.000 0.221 179 P C 1.030 178.263 177.300 -0.111 0.000 1.145 179 P CA 1.525 64.570 63.100 -0.092 0.000 0.795 179 P CB 0.078 31.743 31.700 -0.058 0.000 0.775 180 T N -5.108 109.369 114.554 -0.128 0.000 3.160 180 T HA 0.209 4.558 4.350 -0.001 0.000 0.257 180 T C 1.368 175.967 174.700 -0.168 0.000 1.147 180 T CA 0.395 62.418 62.100 -0.127 0.000 1.064 180 T CB -1.146 67.653 68.868 -0.114 0.000 0.949 180 T HN 0.235 nan 8.240 nan 0.000 0.526 181 G N 1.871 110.533 108.800 -0.230 0.000 2.256 181 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.272 181 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.272 181 G C -0.347 174.341 174.900 -0.353 0.000 1.076 181 G CA 0.157 45.085 45.100 -0.287 0.000 0.882 181 G HN 1.032 nan 8.290 nan 0.000 0.497 182 E N -1.297 118.584 120.200 -0.532 0.000 2.430 182 E HA 0.692 5.041 4.350 -0.001 0.000 0.279 182 E C -0.221 175.990 176.600 -0.648 0.000 1.003 182 E CA -1.161 54.946 56.400 -0.490 0.000 0.801 182 E CB 0.981 30.557 29.700 -0.207 0.000 1.313 182 E HN 0.230 nan 8.360 nan 0.000 0.459 183 K N 0.713 120.855 120.400 -0.430 0.000 4.278 183 K HA -0.125 4.195 4.320 -0.001 0.000 0.306 183 K C -1.378 175.001 176.600 -0.369 0.000 1.041 183 K CA 0.330 56.442 56.287 -0.292 0.000 0.957 183 K CB -1.599 30.765 32.500 -0.227 0.000 1.522 183 K HN 0.345 nan 8.250 nan 0.000 0.437 184 F N 0.499 120.396 119.950 -0.088 0.000 2.396 184 F HA 0.432 4.959 4.527 -0.001 0.000 0.343 184 F C 0.949 176.807 175.800 0.097 0.000 1.104 184 F CA -0.793 57.203 58.000 -0.006 0.000 1.161 184 F CB 1.300 40.207 39.000 -0.156 0.000 1.146 184 F HN -0.090 nan 8.300 nan 0.000 0.522 185 V N 2.472 122.619 119.914 0.389 0.000 2.525 185 V HA 0.197 4.316 4.120 -0.001 0.000 0.299 185 V C -0.832 175.538 176.094 0.459 0.000 1.034 185 V CA -1.242 61.258 62.300 0.332 0.000 0.863 185 V CB 1.763 33.671 31.823 0.143 0.000 0.999 185 V HN 0.625 nan 8.190 nan 0.000 0.423 186 D N 4.853 125.514 120.400 0.435 0.000 2.455 186 D HA 0.435 5.075 4.640 -0.001 0.000 0.241 186 D C 0.016 176.387 176.300 0.118 0.000 1.138 186 D CA 0.632 54.769 54.000 0.229 0.000 0.877 186 D CB 0.653 41.545 40.800 0.153 0.000 1.187 186 D HN 0.629 nan 8.370 nan 0.000 0.451 187 I N -1.684 118.913 120.570 0.044 0.000 3.095 187 I HA 0.484 4.653 4.170 -0.001 0.000 0.310 187 I C -1.204 174.923 176.117 0.016 0.000 1.196 187 I CA -1.194 60.135 61.300 0.049 0.000 0.985 187 I CB 2.196 40.244 38.000 0.080 0.000 1.250 187 I HN -0.001 nan 8.210 nan 0.000 0.446 188 N N 2.929 121.650 118.700 0.034 0.000 2.699 188 N HA 0.255 4.995 4.740 -0.001 0.000 0.232 188 N C 0.658 176.200 175.510 0.052 0.000 1.027 188 N CA -0.364 52.704 53.050 0.030 0.000 0.920 188 N CB 1.804 40.309 38.487 0.030 0.000 1.148 188 N HN 0.747 nan 8.380 nan 0.000 0.509 189 I N 1.798 122.402 120.570 0.056 0.000 2.185 189 I HA -0.293 3.877 4.170 -0.001 0.000 0.246 189 I C 1.900 178.075 176.117 0.096 0.000 1.088 189 I CA 1.775 63.129 61.300 0.091 0.000 1.347 189 I CB 0.212 38.272 38.000 0.100 0.000 1.041 189 I HN 0.361 nan 8.210 nan 0.000 0.415 190 E N 0.312 120.558 120.200 0.077 0.000 2.118 190 E HA -0.248 4.101 4.350 -0.001 0.000 0.195 190 E C 1.876 178.523 176.600 0.078 0.000 0.992 190 E CA 1.872 58.316 56.400 0.075 0.000 0.804 190 E CB -0.504 29.231 29.700 0.059 0.000 0.741 190 E HN 0.655 nan 8.360 nan 0.000 0.458 191 D N -0.098 120.346 120.400 0.072 0.000 2.234 191 D HA -0.072 4.567 4.640 -0.001 0.000 0.205 191 D C 1.998 178.366 176.300 0.114 0.000 0.962 191 D CA 0.409 54.455 54.000 0.075 0.000 0.855 191 D CB 0.158 40.987 40.800 0.048 0.000 0.951 191 D HN -0.057 nan 8.370 nan 0.000 0.500 192 V N 0.966 120.953 119.914 0.122 0.000 2.343 192 V HA -0.263 3.857 4.120 -0.001 0.000 0.247 192 V C 2.295 178.504 176.094 0.193 0.000 1.051 192 V CA 1.534 63.940 62.300 0.176 0.000 1.036 192 V CB -0.391 31.522 31.823 0.151 0.000 0.654 192 V HN 0.176 nan 8.190 nan 0.000 0.451 193 K N 0.353 120.838 120.400 0.141 0.000 2.032 193 K HA -0.210 4.109 4.320 -0.001 0.000 0.209 193 K C 2.185 178.844 176.600 0.098 0.000 1.048 193 K CA 1.774 58.131 56.287 0.116 0.000 0.927 193 K CB -0.376 32.187 32.500 0.105 0.000 0.712 193 K HN 0.414 nan 8.250 nan 0.000 0.441 194 A N 0.252 123.132 122.820 0.099 0.000 1.902 194 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 194 A C 2.079 179.716 177.584 0.089 0.000 1.181 194 A CA 1.478 53.562 52.037 0.078 0.000 0.623 194 A CB -0.893 18.150 19.000 0.073 0.000 0.818 194 A HN 0.623 nan 8.150 nan 0.000 0.443 195 Y N 0.537 120.832 120.300 -0.007 0.000 2.181 195 Y HA -0.174 4.375 4.550 -0.001 0.000 0.288 195 Y C 1.981 177.868 175.900 -0.022 0.000 1.146 195 Y CA 1.386 59.464 58.100 -0.036 0.000 1.164 195 Y CB -0.120 38.303 38.460 -0.062 0.000 0.982 195 Y HN 0.227 nan 8.280 nan 0.000 0.515 196 I N 1.579 122.125 120.570 -0.040 0.000 2.264 196 I HA -0.289 3.880 4.170 -0.001 0.000 0.248 196 I C 1.960 177.999 176.117 -0.129 0.000 1.111 196 I CA 1.941 63.174 61.300 -0.112 0.000 1.382 196 I CB -1.176 36.840 38.000 0.027 0.000 1.060 196 I HN 0.429 nan 8.210 nan 0.000 0.418 197 K N 0.385 120.742 120.400 -0.071 0.000 2.417 197 K HA -0.010 4.309 4.320 -0.001 0.000 0.196 197 K C 1.688 178.241 176.600 -0.079 0.000 1.023 197 K CA 0.255 56.510 56.287 -0.055 0.000 1.122 197 K CB 0.385 32.878 32.500 -0.012 0.000 0.850 197 K HN 0.209 nan 8.250 nan 0.000 0.521 198 K N 1.369 121.688 120.400 -0.135 0.000 2.286 198 K HA 0.024 4.343 4.320 -0.001 0.000 0.203 198 K C 0.745 177.242 176.600 -0.172 0.000 1.078 198 K CA 0.363 56.575 56.287 -0.125 0.000 0.957 198 K CB 0.630 33.076 32.500 -0.089 0.000 1.018 198 K HN 0.127 nan 8.250 nan 0.000 0.484 199 V N 0.687 120.413 119.914 -0.312 0.000 3.134 199 V HA 0.364 4.483 4.120 -0.001 0.000 0.313 199 V C -0.146 175.813 176.094 -0.224 0.000 1.069 199 V CA -0.937 61.189 62.300 -0.289 0.000 1.048 199 V CB 1.413 32.969 31.823 -0.445 0.000 1.119 199 V HN 0.085 nan 8.190 nan 0.000 0.461 200 E N 2.715 122.824 120.200 -0.152 0.000 2.398 200 E HA 0.262 4.611 4.350 -0.001 0.000 0.263 200 E C -1.827 174.707 176.600 -0.111 0.000 1.046 200 E CA -1.599 54.736 56.400 -0.108 0.000 0.908 200 E CB 0.970 30.625 29.700 -0.074 0.000 0.963 200 E HN 0.592 nan 8.360 nan 0.000 0.431 201 P HA -0.233 nan 4.420 nan 0.000 0.214 201 P C 0.703 177.967 177.300 -0.061 0.000 1.172 201 P CA 1.866 64.922 63.100 -0.073 0.000 0.925 201 P CB 0.137 31.795 31.700 -0.071 0.000 0.793 202 R N -0.511 119.950 120.500 -0.065 0.000 2.105 202 R HA -0.183 4.156 4.340 -0.001 0.000 0.239 202 R C 2.411 178.706 176.300 -0.008 0.000 1.135 202 R CA 1.462 57.533 56.100 -0.049 0.000 0.967 202 R CB -0.676 29.588 30.300 -0.059 0.000 0.861 202 R HN 0.394 nan 8.270 nan 0.000 0.442 203 E N 0.695 120.889 120.200 -0.010 0.000 2.072 203 E HA -0.153 4.197 4.350 -0.001 0.000 0.191 203 E C 1.945 178.607 176.600 0.103 0.000 0.985 203 E CA 1.013 57.433 56.400 0.034 0.000 0.801 203 E CB 0.008 29.708 29.700 0.000 0.000 0.750 203 E HN 0.346 nan 8.360 nan 0.000 0.452 204 A N 1.262 124.092 122.820 0.016 0.000 1.902 204 A HA -0.214 4.106 4.320 -0.001 0.000 0.217 204 A C 2.212 179.944 177.584 0.247 0.000 1.181 204 A CA 1.508 53.597 52.037 0.086 0.000 0.623 204 A CB -0.590 18.313 19.000 -0.162 0.000 0.818 204 A HN 0.312 nan 8.150 nan 0.000 0.443 205 Q N -0.054 119.815 119.800 0.115 0.000 2.079 205 Q HA -0.207 4.132 4.340 -0.001 0.000 0.200 205 Q C 1.978 178.036 176.000 0.097 0.000 0.974 205 Q CA 2.075 57.935 55.803 0.094 0.000 0.840 205 Q CB -0.262 28.494 28.738 0.030 0.000 0.898 205 Q HN 0.826 nan 8.270 nan 0.000 0.430 206 E N -0.854 119.403 120.200 0.095 0.000 2.077 206 E HA -0.216 4.134 4.350 -0.001 0.000 0.193 206 E C 1.956 178.618 176.600 0.103 0.000 0.989 206 E CA 1.086 57.531 56.400 0.075 0.000 0.800 206 E CB -0.320 29.419 29.700 0.064 0.000 0.746 206 E HN 0.423 nan 8.360 nan 0.000 0.452 207 Y N 1.225 121.572 120.300 0.079 0.000 2.145 207 Y HA -0.213 4.336 4.550 -0.001 0.000 0.286 207 Y C 1.913 177.834 175.900 0.035 0.000 1.145 207 Y CA 1.787 59.929 58.100 0.070 0.000 1.148 207 Y CB -0.312 38.236 38.460 0.146 0.000 0.981 207 Y HN 0.023 nan 8.280 nan 0.000 0.507 208 L N 0.571 121.834 121.223 0.067 0.000 2.083 208 L HA -0.236 4.104 4.340 -0.001 0.000 0.209 208 L C 2.652 179.456 176.870 -0.111 0.000 1.083 208 L CA 1.972 56.780 54.840 -0.053 0.000 0.752 208 L CB -0.649 41.473 42.059 0.105 0.000 0.899 208 L HN 0.219 nan 8.230 nan 0.000 0.433 209 K N 0.153 120.519 120.400 -0.057 0.000 2.097 209 K HA -0.201 4.119 4.320 -0.001 0.000 0.206 209 K C 1.403 177.944 176.600 -0.098 0.000 1.049 209 K CA 1.698 57.948 56.287 -0.062 0.000 0.933 209 K CB 0.016 32.497 32.500 -0.031 0.000 0.717 209 K HN 0.283 nan 8.250 nan 0.000 0.442 210 D N 0.904 121.226 120.400 -0.130 0.000 2.317 210 D HA -0.072 4.567 4.640 -0.001 0.000 0.211 210 D C 1.849 178.043 176.300 -0.177 0.000 0.966 210 D CA 0.483 54.402 54.000 -0.136 0.000 0.876 210 D CB 0.088 40.817 40.800 -0.119 0.000 0.927 210 D HN 0.282 nan 8.370 nan 0.000 0.519 211 L N 0.783 121.858 121.223 -0.247 0.000 2.191 211 L HA -0.128 4.211 4.340 -0.001 0.000 0.212 211 L C 2.239 179.036 176.870 -0.123 0.000 1.103 211 L CA 1.474 56.180 54.840 -0.224 0.000 0.769 211 L CB -0.508 41.398 42.059 -0.253 0.000 0.908 211 L HN 0.133 nan 8.230 nan 0.000 0.438 212 T N -2.868 111.621 114.554 -0.108 0.000 3.069 212 T HA 0.316 4.666 4.350 -0.001 0.000 0.252 212 T C 0.206 174.853 174.700 -0.088 0.000 1.053 212 T CA -0.434 61.611 62.100 -0.091 0.000 0.964 212 T CB -0.155 68.649 68.868 -0.106 0.000 1.005 212 T HN 0.070 nan 8.240 nan 0.000 0.532 213 L N -0.058 121.115 121.223 -0.083 0.000 2.334 213 L HA 0.852 5.192 4.340 -0.001 0.000 0.273 213 L C -2.172 174.661 176.870 -0.061 0.000 1.013 213 L CA -2.193 52.605 54.840 -0.071 0.000 0.816 213 L CB -0.308 41.711 42.059 -0.066 0.000 1.278 213 L HN -0.214 nan 8.230 nan 0.000 0.431 214 P HA 0.000 nan 4.420 nan 0.000 0.216 214 P CA 0.000 63.074 63.100 -0.043 0.000 0.800 214 P CB 0.000 31.676 31.700 -0.039 0.000 0.726