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 3oi5_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKEVAVYQIP VLSPSGRREL AADLPAEINP HLLWEVVRWQ LAKRRRGTAS DATA SEQUENCE TKTRGEVAYS GRKIWPQKHT GRARHGDIGA PIFVGGGVVF GPKPRDYSYT DATA SEQUENCE LPKKVRKKGL AMAVADRARE GKLLLVEAFA GVNGKTKEFL AWAKEAGLDG DATA SEQUENCE SESVLLVTGN ELVRRAARNL PWVVTLAPEG LNVYDIVRTE RLVMDLDAWE DATA SEQUENCE VFQNRIGG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.036 0.000 1.140 1 M CA 0.000 55.318 55.300 0.031 0.000 0.988 1 M CB 0.000 32.620 32.600 0.034 0.000 1.302 2 K N 2.549 122.968 120.400 0.032 0.000 2.408 2 K HA -0.150 4.170 4.320 -0.000 0.000 0.253 2 K C -0.213 176.414 176.600 0.044 0.000 1.083 2 K CA 1.493 57.800 56.287 0.033 0.000 1.172 2 K CB -0.079 32.439 32.500 0.030 0.000 0.760 2 K HN 0.826 nan 8.250 nan 0.000 0.492 3 E N 1.475 121.703 120.200 0.046 0.000 3.640 3 E HA 0.106 4.456 4.350 -0.000 0.000 0.157 3 E C -1.144 175.488 176.600 0.053 0.000 0.974 3 E CA -0.653 55.785 56.400 0.064 0.000 1.465 3 E CB 0.523 30.268 29.700 0.074 0.000 1.098 3 E HN 0.276 nan 8.360 nan 0.000 0.414 4 V N 1.680 121.614 119.914 0.032 0.000 2.277 4 V HA 0.503 4.623 4.120 -0.000 0.000 0.269 4 V C 0.871 176.959 176.094 -0.010 0.000 1.036 4 V CA 0.004 62.308 62.300 0.006 0.000 0.821 4 V CB 0.466 32.291 31.823 0.004 0.000 1.052 4 V HN 0.535 nan 8.190 nan 0.000 0.462 5 A N 5.374 128.167 122.820 -0.045 0.000 2.933 5 A HA 0.696 5.016 4.320 -0.000 0.000 0.186 5 A C 0.156 177.694 177.584 -0.076 0.000 2.018 5 A CA -0.005 51.986 52.037 -0.076 0.000 0.978 5 A CB 0.303 19.194 19.000 -0.181 0.000 1.847 5 A HN 0.717 nan 8.150 nan 0.000 0.825 6 V N -1.559 118.294 119.914 -0.102 0.000 2.789 6 V HA 0.312 4.432 4.120 -0.000 0.000 0.300 6 V C -0.899 175.196 176.094 0.001 0.000 1.184 6 V CA -0.675 61.600 62.300 -0.041 0.000 0.930 6 V CB 1.225 33.032 31.823 -0.026 0.000 1.041 6 V HN 0.761 nan 8.190 nan 0.000 0.430 7 Y N 3.306 123.535 120.300 -0.119 0.000 2.370 7 Y HA 0.734 5.284 4.550 -0.000 0.000 0.377 7 Y C 0.126 175.978 175.900 -0.080 0.000 1.371 7 Y CA -0.915 57.122 58.100 -0.106 0.000 1.756 7 Y CB 1.034 39.440 38.460 -0.090 0.000 1.693 7 Y HN 0.696 nan 8.280 nan 0.000 0.595 8 Q N 0.942 120.531 119.800 -0.351 0.000 2.364 8 Q HA 0.337 4.677 4.340 -0.000 0.000 0.257 8 Q C -1.474 174.146 176.000 -0.632 0.000 0.956 8 Q CA -0.300 55.267 55.803 -0.393 0.000 0.924 8 Q CB 0.746 29.405 28.738 -0.131 0.000 1.413 8 Q HN 0.614 nan 8.270 nan 0.000 0.418 9 I N 7.123 127.434 120.570 -0.432 0.000 3.085 9 I HA -0.114 4.056 4.170 -0.000 0.000 0.302 9 I C -1.262 174.722 176.117 -0.222 0.000 1.234 9 I CA -0.312 60.793 61.300 -0.324 0.000 1.396 9 I CB 0.194 38.077 38.000 -0.195 0.000 1.385 9 I HN 0.634 nan 8.210 nan 0.000 0.533 10 P HA -0.053 nan 4.420 nan 0.000 0.212 10 P C 0.977 178.256 177.300 -0.036 0.000 1.179 10 P CA 1.199 64.258 63.100 -0.068 0.000 0.898 10 P CB 0.529 32.225 31.700 -0.008 0.000 0.775 11 V N -1.179 118.714 119.914 -0.036 0.000 5.945 11 V HA 0.158 4.278 4.120 -0.000 0.000 0.105 11 V C 2.253 178.329 176.094 -0.031 0.000 1.019 11 V CA -0.394 61.895 62.300 -0.020 0.000 1.291 11 V CB -0.939 30.884 31.823 -0.001 0.000 2.431 11 V HN -0.175 nan 8.190 nan 0.000 0.328 12 L N 1.832 123.042 121.223 -0.021 0.000 2.551 12 L HA 0.084 4.424 4.340 -0.000 0.000 0.228 12 L C 0.966 177.816 176.870 -0.033 0.000 1.153 12 L CA 0.612 55.438 54.840 -0.023 0.000 0.851 12 L CB -0.089 41.963 42.059 -0.012 0.000 0.959 12 L HN 0.601 nan 8.230 nan 0.000 0.451 13 S N -1.061 114.614 115.700 -0.041 0.000 2.499 13 S HA 0.425 4.895 4.470 -0.000 0.000 0.279 13 S C -2.221 172.321 174.600 -0.097 0.000 1.219 13 S CA -1.516 56.655 58.200 -0.049 0.000 1.062 13 S CB 1.405 64.590 63.200 -0.025 0.000 0.978 13 S HN -0.157 nan 8.310 nan 0.000 0.489 14 P HA 0.096 nan 4.420 nan 0.000 0.287 14 P C -0.540 176.648 177.300 -0.187 0.000 1.282 14 P CA -0.288 62.746 63.100 -0.109 0.000 0.804 14 P CB 0.165 31.825 31.700 -0.067 0.000 1.323 15 S N -0.628 114.974 115.700 -0.163 0.000 2.461 15 S HA 0.529 4.999 4.470 -0.000 0.000 0.322 15 S C 0.572 175.120 174.600 -0.087 0.000 1.063 15 S CA -0.679 57.392 58.200 -0.215 0.000 1.120 15 S CB 0.559 63.664 63.200 -0.158 0.000 0.968 15 S HN 0.583 nan 8.310 nan 0.000 0.467 16 G N 1.998 110.801 108.800 0.004 0.000 2.466 16 G HA2 0.416 4.376 3.960 -0.000 0.000 0.279 16 G HA3 0.416 4.376 3.960 -0.000 0.000 0.279 16 G C -0.285 174.714 174.900 0.166 0.000 1.410 16 G CA -0.679 44.582 45.100 0.269 0.000 1.065 16 G HN 0.652 nan 8.290 nan 0.000 0.547 17 R N -0.740 119.823 120.500 0.105 0.000 3.130 17 R HA 0.182 4.522 4.340 -0.000 0.000 0.261 17 R C -0.212 176.061 176.300 -0.046 0.000 1.683 17 R CA -0.581 55.529 56.100 0.017 0.000 1.095 17 R CB 1.388 31.691 30.300 0.006 0.000 1.421 17 R HN 0.595 nan 8.270 nan 0.000 0.454 18 R N 1.845 122.268 120.500 -0.129 0.000 2.637 18 R HA 0.182 4.522 4.340 -0.000 0.000 0.269 18 R C -0.310 175.900 176.300 -0.149 0.000 1.089 18 R CA -0.023 55.964 56.100 -0.188 0.000 1.177 18 R CB 0.848 30.936 30.300 -0.352 0.000 1.091 18 R HN 0.606 nan 8.270 nan 0.000 0.540 19 E N 1.762 121.917 120.200 -0.075 0.000 2.433 19 E HA 0.510 4.860 4.350 -0.000 0.000 0.273 19 E C -1.319 175.361 176.600 0.133 0.000 0.950 19 E CA -1.044 55.365 56.400 0.016 0.000 0.796 19 E CB 1.807 31.522 29.700 0.026 0.000 1.330 19 E HN 0.378 nan 8.360 nan 0.000 0.455 20 L N 1.202 122.532 121.223 0.178 0.000 2.511 20 L HA 0.415 4.755 4.340 -0.000 0.000 0.247 20 L C -0.249 176.713 176.870 0.155 0.000 1.180 20 L CA 0.647 55.616 54.840 0.215 0.000 0.919 20 L CB 0.646 42.939 42.059 0.389 0.000 1.095 20 L HN 1.052 nan 8.230 nan 0.000 0.534 21 A N 1.447 124.327 122.820 0.101 0.000 5.695 21 A HA -0.218 4.102 4.320 -0.000 0.000 0.297 21 A C 1.447 179.079 177.584 0.080 0.000 1.947 21 A CA 1.428 53.510 52.037 0.074 0.000 0.717 21 A CB -1.484 17.547 19.000 0.052 0.000 1.252 21 A HN 1.656 nan 8.150 nan 0.000 0.378 22 A N -0.853 122.005 122.820 0.063 0.000 2.235 22 A HA 0.222 4.542 4.320 -0.000 0.000 0.208 22 A C 1.184 178.820 177.584 0.087 0.000 1.172 22 A CA 1.566 53.644 52.037 0.067 0.000 0.786 22 A CB -0.694 18.335 19.000 0.048 0.000 0.804 22 A HN 0.670 nan 8.150 nan 0.000 0.479 23 D N -0.668 119.790 120.400 0.096 0.000 2.348 23 D HA 0.079 4.719 4.640 -0.000 0.000 0.211 23 D C 0.887 177.328 176.300 0.234 0.000 0.998 23 D CA 0.148 54.223 54.000 0.125 0.000 0.873 23 D CB 0.378 41.204 40.800 0.044 0.000 0.925 23 D HN 0.285 nan 8.370 nan 0.000 0.524 24 L N 0.281 121.621 121.223 0.194 0.000 2.849 24 L HA 0.311 4.651 4.340 -0.000 0.000 0.230 24 L C -2.079 174.871 176.870 0.133 0.000 1.589 24 L CA -1.801 53.151 54.840 0.188 0.000 1.664 24 L CB -0.413 41.741 42.059 0.159 0.000 2.392 24 L HN -0.359 nan 8.230 nan 0.000 0.586 25 P HA -0.032 nan 4.420 nan 0.000 0.249 25 P C -0.655 176.690 177.300 0.075 0.000 1.140 25 P CA 0.605 63.753 63.100 0.081 0.000 0.803 25 P CB 0.042 31.780 31.700 0.063 0.000 0.745 26 A N 4.478 127.344 122.820 0.077 0.000 3.936 26 A HA 0.486 4.806 4.320 -0.000 0.000 0.160 26 A C -0.285 177.334 177.584 0.058 0.000 1.286 26 A CA -0.210 51.868 52.037 0.068 0.000 1.236 26 A CB 0.639 19.685 19.000 0.077 0.000 1.604 26 A HN 0.393 nan 8.150 nan 0.000 0.674 27 E N 0.623 120.857 120.200 0.056 0.000 2.207 27 E HA 0.402 4.752 4.350 -0.000 0.000 0.250 27 E C -1.595 175.042 176.600 0.061 0.000 0.890 27 E CA -0.534 55.898 56.400 0.052 0.000 0.749 27 E CB 1.096 30.822 29.700 0.043 0.000 1.193 27 E HN 0.436 nan 8.360 nan 0.000 0.423 28 I N 1.076 121.685 120.570 0.065 0.000 2.347 28 I HA 0.122 4.292 4.170 -0.000 0.000 0.294 28 I C 0.302 176.466 176.117 0.079 0.000 1.090 28 I CA -0.762 60.583 61.300 0.075 0.000 1.314 28 I CB -0.272 37.773 38.000 0.075 0.000 1.423 28 I HN 0.228 nan 8.210 nan 0.000 0.503 29 N N 8.787 127.542 118.700 0.092 0.000 2.399 29 N HA 0.182 4.922 4.740 -0.000 0.000 0.259 29 N C -1.741 173.850 175.510 0.135 0.000 1.160 29 N CA -1.765 51.350 53.050 0.109 0.000 0.946 29 N CB 0.944 39.503 38.487 0.120 0.000 1.156 29 N HN 0.271 nan 8.380 nan 0.000 0.489 30 P HA -0.195 nan 4.420 nan 0.000 0.208 30 P C 0.935 178.351 177.300 0.192 0.000 1.180 30 P CA 1.504 64.682 63.100 0.132 0.000 0.935 30 P CB -0.154 31.606 31.700 0.099 0.000 0.785 31 H N -0.633 118.497 119.070 0.100 0.000 2.394 31 H HA -0.227 4.329 4.556 -0.000 0.000 0.289 31 H C 1.984 177.489 175.328 0.296 0.000 1.082 31 H CA 2.484 58.631 56.048 0.164 0.000 1.140 31 H CB -1.184 28.633 29.762 0.092 0.000 1.390 31 H HN -0.074 nan 8.280 nan 0.000 0.579 32 L N -0.781 120.668 121.223 0.376 0.000 2.085 32 L HA -0.277 4.063 4.340 -0.000 0.000 0.218 32 L C 2.266 179.249 176.870 0.188 0.000 1.080 32 L CA 1.547 56.554 54.840 0.279 0.000 0.776 32 L CB -0.424 41.758 42.059 0.205 0.000 0.891 32 L HN 0.364 nan 8.230 nan 0.000 0.437 33 L N -0.608 120.726 121.223 0.186 0.000 1.944 33 L HA -0.282 4.058 4.340 -0.000 0.000 0.218 33 L C 2.157 179.131 176.870 0.174 0.000 1.075 33 L CA 2.665 57.606 54.840 0.167 0.000 0.767 33 L CB -1.331 40.830 42.059 0.170 0.000 0.890 33 L HN 0.601 nan 8.230 nan 0.000 0.434 34 W N 0.856 122.156 121.300 -0.001 0.000 2.278 34 W HA -0.388 4.272 4.660 -0.000 0.000 0.339 34 W C 2.719 179.218 176.519 -0.034 0.000 1.348 34 W CA 2.707 60.029 57.345 -0.038 0.000 1.289 34 W CB -0.667 28.706 29.460 -0.144 0.000 1.124 34 W HN 0.389 nan 8.180 nan 0.000 0.469 35 E N -0.581 119.596 120.200 -0.039 0.000 2.169 35 E HA -0.305 4.045 4.350 -0.000 0.000 0.202 35 E C 1.904 178.403 176.600 -0.168 0.000 1.016 35 E CA 2.604 58.839 56.400 -0.275 0.000 0.817 35 E CB -0.362 29.392 29.700 0.090 0.000 0.736 35 E HN 0.274 nan 8.360 nan 0.000 0.462 36 V N -0.257 119.646 119.914 -0.017 0.000 2.255 36 V HA -0.238 3.882 4.120 -0.000 0.000 0.243 36 V C 2.354 178.538 176.094 0.149 0.000 1.038 36 V CA 1.550 63.931 62.300 0.134 0.000 1.008 36 V CB -0.424 31.492 31.823 0.155 0.000 0.645 36 V HN 0.240 nan 8.190 nan 0.000 0.449 37 V N 0.417 120.341 119.914 0.017 0.000 2.317 37 V HA -0.361 3.759 4.120 -0.000 0.000 0.251 37 V C 2.488 178.447 176.094 -0.225 0.000 1.065 37 V CA 2.587 64.847 62.300 -0.065 0.000 1.049 37 V CB -1.098 30.731 31.823 0.010 0.000 0.651 37 V HN 0.491 nan 8.190 nan 0.000 0.450 38 R N -0.886 119.378 120.500 -0.393 0.000 2.097 38 R HA -0.275 4.065 4.340 -0.000 0.000 0.236 38 R C 2.181 178.398 176.300 -0.137 0.000 1.135 38 R CA 2.625 58.482 56.100 -0.404 0.000 0.934 38 R CB -0.584 29.238 30.300 -0.797 0.000 0.846 38 R HN 0.645 nan 8.270 nan 0.000 0.431 39 W N 2.029 123.204 121.300 -0.209 0.000 2.289 39 W HA -0.322 4.338 4.660 -0.000 0.000 0.331 39 W C 2.155 178.462 176.519 -0.353 0.000 1.283 39 W CA 2.198 59.352 57.345 -0.319 0.000 1.252 39 W CB -0.708 28.614 29.460 -0.229 0.000 1.153 39 W HN 0.240 nan 8.180 nan 0.000 0.467 40 Q N -0.198 119.328 119.800 -0.457 0.000 2.012 40 Q HA -0.294 4.046 4.340 -0.000 0.000 0.211 40 Q C 2.322 177.950 176.000 -0.619 0.000 1.009 40 Q CA 2.644 58.028 55.803 -0.697 0.000 0.866 40 Q CB -1.222 27.298 28.738 -0.364 0.000 0.945 40 Q HN 0.439 nan 8.270 nan 0.000 0.414 41 L N 0.061 120.988 121.223 -0.493 0.000 2.046 41 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 41 L C 2.602 179.263 176.870 -0.348 0.000 1.077 41 L CA 1.009 55.585 54.840 -0.441 0.000 0.747 41 L CB -1.136 40.685 42.059 -0.397 0.000 0.896 41 L HN 0.235 nan 8.230 nan 0.000 0.432 42 A N 2.097 124.744 122.820 -0.288 0.000 1.862 42 A HA -0.331 3.989 4.320 -0.000 0.000 0.217 42 A C 2.267 179.676 177.584 -0.291 0.000 1.251 42 A CA 2.840 54.765 52.037 -0.187 0.000 0.673 42 A CB -0.940 18.007 19.000 -0.087 0.000 0.843 42 A HN 0.558 nan 8.150 nan 0.000 0.458 43 K N 0.294 120.378 120.400 -0.528 0.000 2.127 43 K HA -0.312 4.008 4.320 -0.000 0.000 0.212 43 K C 1.925 178.320 176.600 -0.341 0.000 1.050 43 K CA 2.213 58.204 56.287 -0.493 0.000 0.929 43 K CB -0.567 31.439 32.500 -0.824 0.000 0.715 43 K HN 0.679 nan 8.250 nan 0.000 0.457 44 R N 1.562 121.837 120.500 -0.375 0.000 2.235 44 R HA 0.020 4.360 4.340 -0.000 0.000 0.213 44 R C 1.019 177.182 176.300 -0.228 0.000 1.059 44 R CA -0.036 55.894 56.100 -0.285 0.000 0.997 44 R CB -0.242 29.881 30.300 -0.296 0.000 0.884 44 R HN 0.145 nan 8.270 nan 0.000 0.462 45 R N 2.286 122.635 120.500 -0.251 0.000 2.734 45 R HA -0.012 4.328 4.340 -0.000 0.000 0.266 45 R C -0.409 175.760 176.300 -0.219 0.000 1.044 45 R CA 0.015 55.948 56.100 -0.278 0.000 1.128 45 R CB 0.510 30.558 30.300 -0.419 0.000 1.010 45 R HN 0.364 nan 8.270 nan 0.000 0.461 46 R N 2.617 122.990 120.500 -0.211 0.000 2.585 46 R HA 0.239 4.579 4.340 -0.000 0.000 0.278 46 R C -0.390 175.850 176.300 -0.100 0.000 1.663 46 R CA -0.410 55.620 56.100 -0.118 0.000 1.592 46 R CB 0.867 31.114 30.300 -0.088 0.000 1.200 46 R HN 0.712 nan 8.270 nan 0.000 0.611 47 G N 1.687 110.445 108.800 -0.071 0.000 2.148 47 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.275 47 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.275 47 G C 0.678 175.602 174.900 0.040 0.000 0.979 47 G CA 0.545 45.672 45.100 0.044 0.000 1.154 47 G HN 0.704 nan 8.290 nan 0.000 0.377 48 T N -0.960 113.597 114.554 0.005 0.000 3.058 48 T HA 0.535 4.885 4.350 -0.000 0.000 0.278 48 T C 1.084 175.790 174.700 0.010 0.000 0.974 48 T CA 0.375 62.478 62.100 0.005 0.000 0.893 48 T CB 0.496 69.355 68.868 -0.015 0.000 1.138 48 T HN 0.902 nan 8.240 nan 0.000 0.529 49 A N 1.540 124.371 122.820 0.019 0.000 2.524 49 A HA 0.629 4.949 4.320 -0.000 0.000 0.250 49 A C 0.449 178.054 177.584 0.036 0.000 1.078 49 A CA -0.130 51.923 52.037 0.026 0.000 0.761 49 A CB 0.035 19.057 19.000 0.037 0.000 1.012 49 A HN 0.446 nan 8.150 nan 0.000 0.500 50 S N 0.827 116.542 115.700 0.024 0.000 2.661 50 S HA 0.917 5.387 4.470 -0.000 0.000 0.285 50 S C -0.241 174.368 174.600 0.016 0.000 1.138 50 S CA 0.216 58.429 58.200 0.021 0.000 0.855 50 S CB 1.669 64.876 63.200 0.011 0.000 1.136 50 S HN 1.677 nan 8.310 nan 0.000 0.484 51 T N -0.050 114.510 114.554 0.011 0.000 2.711 51 T HA 0.577 4.927 4.350 -0.000 0.000 0.302 51 T C -1.937 172.758 174.700 -0.009 0.000 1.373 51 T CA -1.034 61.069 62.100 0.005 0.000 1.000 51 T CB 1.184 70.061 68.868 0.015 0.000 1.483 51 T HN 0.560 nan 8.240 nan 0.000 0.499 52 K N 1.533 121.922 120.400 -0.018 0.000 2.450 52 K HA 0.518 4.838 4.320 -0.000 0.000 0.257 52 K C 0.006 176.583 176.600 -0.039 0.000 0.953 52 K CA -0.711 55.555 56.287 -0.034 0.000 0.844 52 K CB 1.839 34.307 32.500 -0.053 0.000 1.103 52 K HN 0.839 nan 8.250 nan 0.000 0.429 53 T N 1.065 115.591 114.554 -0.046 0.000 2.939 53 T HA -0.053 4.297 4.350 -0.000 0.000 0.319 53 T C 1.354 176.022 174.700 -0.053 0.000 1.082 53 T CA 0.058 62.120 62.100 -0.063 0.000 1.133 53 T CB 0.504 69.335 68.868 -0.063 0.000 1.019 53 T HN 0.754 nan 8.240 nan 0.000 0.548 54 R N 2.466 122.938 120.500 -0.048 0.000 2.417 54 R HA -0.005 4.335 4.340 -0.000 0.000 0.220 54 R C 1.887 178.167 176.300 -0.034 0.000 1.128 54 R CA 1.334 57.419 56.100 -0.024 0.000 1.048 54 R CB -0.753 29.541 30.300 -0.011 0.000 0.835 54 R HN 0.687 nan 8.270 nan 0.000 0.483 55 G N 0.855 109.629 108.800 -0.044 0.000 2.510 55 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.212 55 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.212 55 G C 1.071 175.938 174.900 -0.054 0.000 1.151 55 G CA -0.146 44.928 45.100 -0.043 0.000 0.817 55 G HN 0.227 nan 8.290 nan 0.000 0.534 56 E N -0.161 120.004 120.200 -0.058 0.000 2.418 56 E HA 0.102 4.452 4.350 -0.000 0.000 0.197 56 E C 0.977 177.516 176.600 -0.101 0.000 1.026 56 E CA -0.219 56.142 56.400 -0.066 0.000 0.862 56 E CB 0.112 29.779 29.700 -0.055 0.000 0.799 56 E HN 0.178 nan 8.360 nan 0.000 0.518 57 V N 0.137 119.978 119.914 -0.122 0.000 2.953 57 V HA 0.189 4.309 4.120 -0.000 0.000 0.304 57 V C 1.170 177.092 176.094 -0.287 0.000 1.073 57 V CA 0.431 62.597 62.300 -0.224 0.000 1.064 57 V CB 1.595 33.286 31.823 -0.219 0.000 1.047 57 V HN 0.197 nan 8.190 nan 0.000 0.478 58 A N 2.690 125.222 122.820 -0.480 0.000 2.238 58 A HA 0.171 4.491 4.320 -0.000 0.000 0.208 58 A C 0.665 178.060 177.584 -0.314 0.000 1.177 58 A CA 0.237 52.052 52.037 -0.369 0.000 0.804 58 A CB -0.402 18.396 19.000 -0.336 0.000 0.823 58 A HN 0.755 nan 8.150 nan 0.000 0.482 59 Y N -0.595 119.661 120.300 -0.073 0.000 2.230 59 Y HA 0.376 4.926 4.550 -0.000 0.000 0.354 59 Y C 1.314 177.162 175.900 -0.087 0.000 1.343 59 Y CA -0.108 57.936 58.100 -0.094 0.000 1.693 59 Y CB 0.296 38.673 38.460 -0.138 0.000 1.553 59 Y HN 0.092 nan 8.280 nan 0.000 0.599 60 S N -0.736 115.024 115.700 0.100 0.000 2.687 60 S HA 0.371 4.841 4.470 -0.000 0.000 0.283 60 S C 1.079 175.670 174.600 -0.015 0.000 1.170 60 S CA -0.244 57.965 58.200 0.014 0.000 1.008 60 S CB 0.942 64.138 63.200 -0.006 0.000 1.026 60 S HN 0.849 nan 8.310 nan 0.000 0.541 61 G N 1.496 110.281 108.800 -0.024 0.000 2.679 61 G HA2 0.004 3.964 3.960 -0.000 0.000 0.212 61 G HA3 0.004 3.964 3.960 -0.000 0.000 0.212 61 G C 0.678 175.547 174.900 -0.051 0.000 1.137 61 G CA -0.174 44.905 45.100 -0.035 0.000 0.787 61 G HN 0.712 nan 8.290 nan 0.000 0.534 62 R N 0.958 121.423 120.500 -0.058 0.000 2.566 62 R HA 0.011 4.351 4.340 -0.000 0.000 0.273 62 R C 0.062 176.303 176.300 -0.099 0.000 0.981 62 R CA 0.108 56.169 56.100 -0.065 0.000 1.091 62 R CB 0.256 30.517 30.300 -0.065 0.000 0.924 62 R HN 0.076 nan 8.270 nan 0.000 0.411 63 K N 6.401 126.757 120.400 -0.073 0.000 2.292 63 K HA 0.032 4.352 4.320 -0.000 0.000 0.290 63 K C 1.729 178.253 176.600 -0.126 0.000 1.083 63 K CA -0.212 56.021 56.287 -0.090 0.000 0.918 63 K CB 0.367 32.848 32.500 -0.032 0.000 1.089 63 K HN 0.678 nan 8.250 nan 0.000 0.473 64 I N 2.074 122.473 120.570 -0.284 0.000 2.194 64 I HA -0.110 4.060 4.170 -0.000 0.000 0.246 64 I C -0.227 175.767 176.117 -0.204 0.000 1.093 64 I CA 0.865 61.919 61.300 -0.410 0.000 1.355 64 I CB -0.060 37.432 38.000 -0.847 0.000 1.046 64 I HN 0.361 nan 8.210 nan 0.000 0.413 65 W N 0.384 121.722 121.300 0.064 0.000 2.998 65 W HA 0.408 5.068 4.660 -0.000 0.000 0.335 65 W C -1.966 174.579 176.519 0.043 0.000 1.110 65 W CA -2.579 54.800 57.345 0.058 0.000 1.230 65 W CB -0.030 29.479 29.460 0.082 0.000 1.405 65 W HN -0.270 nan 8.180 nan 0.000 0.493 66 P HA -0.340 nan 4.420 nan 0.000 0.228 66 P C 0.889 178.259 177.300 0.116 0.000 1.153 66 P CA 3.624 66.818 63.100 0.157 0.000 0.897 66 P CB 0.260 32.044 31.700 0.141 0.000 0.782 67 Q N -4.493 115.399 119.800 0.154 0.000 2.488 67 Q HA -0.232 4.108 4.340 -0.000 0.000 0.260 67 Q C 0.670 176.648 176.000 -0.037 0.000 0.842 67 Q CA 1.915 57.767 55.803 0.081 0.000 1.161 67 Q CB -2.004 26.763 28.738 0.048 0.000 1.348 67 Q HN 0.296 nan 8.270 nan 0.000 0.639 68 K N -1.624 118.709 120.400 -0.111 0.000 2.633 68 K HA 0.261 4.581 4.320 -0.000 0.000 0.166 68 K C -0.262 175.920 176.600 -0.697 0.000 1.858 68 K CA 0.786 56.818 56.287 -0.426 0.000 1.287 68 K CB 0.459 32.632 32.500 -0.545 0.000 1.944 68 K HN 0.458 nan 8.250 nan 0.000 0.583 69 H N -0.528 118.561 119.070 0.030 0.000 2.750 69 H HA 0.266 4.822 4.556 -0.000 0.000 0.239 69 H C -0.093 175.225 175.328 -0.016 0.000 1.210 69 H CA 0.170 56.222 56.048 0.006 0.000 0.936 69 H CB 1.232 30.998 29.762 0.006 0.000 2.074 69 H HN 0.021 nan 8.280 nan 0.000 0.622 70 T N -1.526 113.041 114.554 0.022 0.000 3.035 70 T HA 0.130 4.480 4.350 -0.000 0.000 0.259 70 T C 2.167 176.804 174.700 -0.105 0.000 1.078 70 T CA 0.879 62.940 62.100 -0.065 0.000 1.132 70 T CB 0.186 68.962 68.868 -0.153 0.000 0.900 70 T HN 0.657 nan 8.240 nan 0.000 0.480 71 G N 1.564 110.323 108.800 -0.068 0.000 2.284 71 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.247 71 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.247 71 G C 0.396 175.229 174.900 -0.112 0.000 1.012 71 G CA -0.260 44.796 45.100 -0.074 0.000 0.618 71 G HN 0.388 nan 8.290 nan 0.000 0.521 72 R N 1.158 121.538 120.500 -0.199 0.000 2.560 72 R HA 0.665 5.005 4.340 -0.000 0.000 0.270 72 R C 1.122 177.416 176.300 -0.011 0.000 1.074 72 R CA 0.261 56.212 56.100 -0.247 0.000 1.140 72 R CB 0.509 30.304 30.300 -0.841 0.000 1.073 72 R HN 0.719 nan 8.270 nan 0.000 0.527 73 A N 2.858 125.748 122.820 0.117 0.000 2.567 73 A HA -0.009 4.311 4.320 -0.000 0.000 0.236 73 A C 0.499 178.200 177.584 0.194 0.000 1.088 73 A CA 0.128 52.238 52.037 0.122 0.000 0.776 73 A CB 0.148 19.219 19.000 0.118 0.000 1.033 73 A HN 0.694 nan 8.150 nan 0.000 0.513 74 R N 1.525 121.973 120.500 -0.087 0.000 2.459 74 R HA 0.508 4.848 4.340 -0.000 0.000 0.281 74 R C -1.056 175.075 176.300 -0.282 0.000 1.050 74 R CA -0.025 56.061 56.100 -0.024 0.000 1.055 74 R CB 0.577 30.854 30.300 -0.038 0.000 1.045 74 R HN 0.795 nan 8.270 nan 0.000 0.495 75 H N 0.063 119.168 119.070 0.057 0.000 2.980 75 H HA 0.355 4.911 4.556 -0.000 0.000 0.367 75 H C 0.110 175.391 175.328 -0.079 0.000 1.206 75 H CA -0.162 55.852 56.048 -0.056 0.000 1.126 75 H CB 2.246 31.852 29.762 -0.260 0.000 1.838 75 H HN 0.817 nan 8.280 nan 0.000 0.552 76 G N 0.275 109.160 108.800 0.142 0.000 3.229 76 G HA2 0.037 3.997 3.960 -0.000 0.000 0.165 76 G HA3 0.037 3.997 3.960 -0.000 0.000 0.165 76 G C -0.072 174.779 174.900 -0.082 0.000 1.753 76 G CA -0.249 44.868 45.100 0.028 0.000 1.054 76 G HN 0.713 nan 8.290 nan 0.000 0.544 77 D N 0.162 120.501 120.400 -0.102 0.000 2.340 77 D HA 0.102 4.742 4.640 -0.000 0.000 0.251 77 D C 1.571 177.631 176.300 -0.399 0.000 1.080 77 D CA -0.602 53.274 54.000 -0.207 0.000 0.971 77 D CB 1.627 42.361 40.800 -0.110 0.000 1.137 77 D HN 0.334 nan 8.370 nan 0.000 0.475 78 I N -2.339 117.853 120.570 -0.630 0.000 3.444 78 I HA 0.095 4.265 4.170 -0.000 0.000 0.287 78 I C 1.349 177.114 176.117 -0.587 0.000 1.302 78 I CA 0.341 60.914 61.300 -1.210 0.000 1.368 78 I CB -1.245 36.033 38.000 -1.203 0.000 1.048 78 I HN 0.462 nan 8.210 nan 0.000 0.487 79 G N 1.144 109.861 108.800 -0.138 0.000 2.551 79 G HA2 0.225 4.185 3.960 -0.000 0.000 0.216 79 G HA3 0.225 4.185 3.960 -0.000 0.000 0.216 79 G C 0.937 175.895 174.900 0.097 0.000 1.137 79 G CA 0.386 45.560 45.100 0.124 0.000 0.798 79 G HN 0.605 nan 8.290 nan 0.000 0.536 80 A N 1.730 124.607 122.820 0.096 0.000 2.567 80 A HA 0.368 4.688 4.320 -0.000 0.000 0.240 80 A C -0.438 177.288 177.584 0.236 0.000 1.053 80 A CA -0.491 51.649 52.037 0.172 0.000 0.755 80 A CB 0.430 19.579 19.000 0.247 0.000 0.978 80 A HN 0.200 nan 8.150 nan 0.000 0.507 81 P HA -0.119 nan 4.420 nan 0.000 0.236 81 P C 0.656 178.009 177.300 0.089 0.000 1.172 81 P CA 0.818 63.977 63.100 0.100 0.000 0.759 81 P CB -0.341 31.379 31.700 0.033 0.000 0.843 82 I N -5.938 114.681 120.570 0.081 0.000 3.680 82 I HA 0.140 4.310 4.170 -0.000 0.000 0.306 82 I C 0.951 176.971 176.117 -0.163 0.000 1.260 82 I CA 0.479 61.746 61.300 -0.056 0.000 1.201 82 I CB -1.063 36.865 38.000 -0.119 0.000 1.009 82 I HN -0.243 nan 8.210 nan 0.000 0.467 83 F N 0.565 120.506 119.950 -0.014 0.000 2.805 83 F HA 0.274 4.801 4.527 -0.000 0.000 0.317 83 F C 1.260 177.036 175.800 -0.040 0.000 1.146 83 F CA -0.465 57.499 58.000 -0.059 0.000 1.265 83 F CB 0.468 39.405 39.000 -0.106 0.000 0.992 83 F HN -0.073 nan 8.300 nan 0.000 0.511 84 V N -0.360 119.635 119.914 0.135 0.000 0.682 84 V HA -0.495 3.625 4.120 -0.000 0.000 0.092 84 V C 2.421 178.594 176.094 0.131 0.000 0.923 84 V CA 1.610 63.973 62.300 0.105 0.000 3.127 84 V CB -1.986 29.888 31.823 0.084 0.000 0.273 84 V HN 0.426 nan 8.190 nan 0.000 0.228 85 G N 2.136 111.005 108.800 0.116 0.000 2.873 85 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.233 85 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.233 85 G C 0.959 176.035 174.900 0.294 0.000 1.124 85 G CA 2.326 47.512 45.100 0.143 0.000 0.747 85 G HN 1.912 nan 8.290 nan 0.000 0.644 86 G N -0.245 108.701 108.800 0.243 0.000 2.680 86 G HA2 0.448 4.408 3.960 -0.000 0.000 0.274 86 G HA3 0.448 4.408 3.960 -0.000 0.000 0.274 86 G C 0.686 175.679 174.900 0.155 0.000 1.292 86 G CA 0.199 45.448 45.100 0.248 0.000 1.007 86 G HN 0.808 nan 8.290 nan 0.000 0.578 87 G N -2.049 106.813 108.800 0.102 0.000 2.507 87 G HA2 0.427 4.387 3.960 -0.000 0.000 0.271 87 G HA3 0.427 4.387 3.960 -0.000 0.000 0.271 87 G C -0.066 174.847 174.900 0.023 0.000 1.189 87 G CA -0.419 44.701 45.100 0.034 0.000 0.859 87 G HN 0.610 nan 8.290 nan 0.000 0.542 88 V N 0.858 120.773 119.914 0.002 0.000 2.924 88 V HA 0.092 4.212 4.120 -0.000 0.000 0.305 88 V C 1.237 177.306 176.094 -0.041 0.000 1.073 88 V CA -0.128 62.171 62.300 -0.001 0.000 1.098 88 V CB 1.525 33.350 31.823 0.003 0.000 1.000 88 V HN 0.531 nan 8.190 nan 0.000 0.484 89 V N 4.093 123.983 119.914 -0.041 0.000 2.620 89 V HA 0.080 4.200 4.120 -0.000 0.000 0.194 89 V C 0.893 176.868 176.094 -0.198 0.000 1.155 89 V CA 0.594 62.809 62.300 -0.143 0.000 1.265 89 V CB -0.288 31.480 31.823 -0.093 0.000 0.841 89 V HN 0.770 nan 8.190 nan 0.000 0.488 90 F N 1.670 121.633 119.950 0.021 0.000 2.757 90 F HA 0.401 4.928 4.527 -0.000 0.000 0.292 90 F C 1.313 177.125 175.800 0.020 0.000 1.204 90 F CA -0.291 57.720 58.000 0.018 0.000 1.417 90 F CB -0.982 38.028 39.000 0.016 0.000 1.001 90 F HN 0.268 nan 8.300 nan 0.000 0.508 91 G N 1.620 110.486 108.800 0.109 0.000 2.690 91 G HA2 0.155 4.115 3.960 -0.000 0.000 0.239 91 G HA3 0.155 4.115 3.960 -0.000 0.000 0.239 91 G C -2.225 172.729 174.900 0.091 0.000 1.233 91 G CA -0.914 44.238 45.100 0.087 0.000 0.847 91 G HN 0.036 nan 8.290 nan 0.000 0.588 92 P HA 0.181 nan 4.420 nan 0.000 0.268 92 P C -0.491 176.848 177.300 0.065 0.000 1.205 92 P CA 0.066 63.214 63.100 0.081 0.000 0.771 92 P CB 1.082 32.828 31.700 0.078 0.000 0.858 93 K N 2.528 122.968 120.400 0.067 0.000 2.258 93 K HA 0.516 4.836 4.320 -0.000 0.000 0.236 93 K C -2.333 174.305 176.600 0.064 0.000 1.008 93 K CA -2.299 54.020 56.287 0.052 0.000 0.869 93 K CB 0.595 33.122 32.500 0.045 0.000 1.171 93 K HN 0.340 nan 8.250 nan 0.000 0.447 94 P HA 0.196 nan 4.420 nan 0.000 0.276 94 P C -0.705 176.642 177.300 0.079 0.000 1.235 94 P CA -0.070 63.070 63.100 0.067 0.000 0.772 94 P CB 0.677 32.403 31.700 0.042 0.000 0.871 95 R N 0.642 121.223 120.500 0.134 0.000 2.831 95 R HA 0.650 4.990 4.340 -0.000 0.000 0.266 95 R C -1.381 175.034 176.300 0.191 0.000 1.051 95 R CA -0.991 55.171 56.100 0.103 0.000 0.943 95 R CB 0.643 30.945 30.300 0.002 0.000 1.228 95 R HN 0.162 nan 8.270 nan 0.000 0.467 96 D N 0.181 120.639 120.400 0.098 0.000 2.392 96 D HA 0.229 4.869 4.640 -0.000 0.000 0.228 96 D C -0.413 175.967 176.300 0.134 0.000 1.074 96 D CA -0.575 53.512 54.000 0.145 0.000 0.838 96 D CB 0.612 41.453 40.800 0.069 0.000 1.067 96 D HN 0.597 nan 8.370 nan 0.000 0.511 97 Y N 1.722 122.022 120.300 0.001 0.000 2.519 97 Y HA -0.011 4.539 4.550 -0.000 0.000 0.287 97 Y C 1.649 177.566 175.900 0.029 0.000 1.128 97 Y CA -0.062 58.055 58.100 0.029 0.000 1.282 97 Y CB 0.133 38.590 38.460 -0.005 0.000 1.027 97 Y HN 0.375 nan 8.280 nan 0.000 0.551 98 S N 1.190 116.944 115.700 0.090 0.000 2.558 98 S HA -0.017 4.453 4.470 -0.000 0.000 0.291 98 S C -0.623 174.046 174.600 0.116 0.000 1.306 98 S CA -0.416 57.759 58.200 -0.041 0.000 1.056 98 S CB -0.296 62.883 63.200 -0.034 0.000 0.836 98 S HN 0.346 nan 8.310 nan 0.000 0.504 99 Y N -0.776 119.643 120.300 0.198 0.000 2.665 99 Y HA 0.712 5.262 4.550 -0.000 0.000 0.336 99 Y C -0.137 175.934 175.900 0.285 0.000 1.085 99 Y CA -1.478 56.733 58.100 0.185 0.000 1.096 99 Y CB 0.500 39.043 38.460 0.138 0.000 1.301 99 Y HN 0.460 nan 8.280 nan 0.000 0.493 100 T N 3.782 118.537 114.554 0.335 0.000 3.005 100 T HA 0.247 4.597 4.350 -0.000 0.000 0.323 100 T C -0.633 174.075 174.700 0.014 0.000 1.131 100 T CA -0.356 61.840 62.100 0.160 0.000 0.977 100 T CB -0.284 68.638 68.868 0.090 0.000 1.055 100 T HN 0.545 nan 8.240 nan 0.000 0.562 101 L N 6.049 127.054 121.223 -0.363 0.000 2.477 101 L HA 0.316 4.656 4.340 -0.000 0.000 0.272 101 L C -2.289 174.286 176.870 -0.491 0.000 1.157 101 L CA -2.211 52.283 54.840 -0.576 0.000 0.889 101 L CB -0.117 41.077 42.059 -1.442 0.000 1.158 101 L HN 0.237 nan 8.230 nan 0.000 0.473 102 P HA -0.079 nan 4.420 nan 0.000 0.255 102 P C 0.217 177.391 177.300 -0.209 0.000 1.151 102 P CA 0.497 63.495 63.100 -0.171 0.000 0.767 102 P CB 0.265 31.904 31.700 -0.100 0.000 0.736 103 K N 3.398 123.697 120.400 -0.167 0.000 2.059 103 K HA -0.252 4.068 4.320 -0.000 0.000 0.212 103 K C 1.678 178.216 176.600 -0.102 0.000 1.050 103 K CA 1.828 58.032 56.287 -0.137 0.000 0.927 103 K CB -0.194 32.258 32.500 -0.079 0.000 0.714 103 K HN 0.421 nan 8.250 nan 0.000 0.447 104 K N 0.527 120.882 120.400 -0.075 0.000 2.113 104 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 104 K C 2.087 178.661 176.600 -0.044 0.000 1.047 104 K CA 1.481 57.739 56.287 -0.049 0.000 0.928 104 K CB -0.139 32.340 32.500 -0.035 0.000 0.716 104 K HN -0.005 nan 8.250 nan 0.000 0.446 105 V N 1.702 121.575 119.914 -0.068 0.000 2.244 105 V HA -0.249 3.871 4.120 -0.000 0.000 0.244 105 V C 2.219 178.278 176.094 -0.059 0.000 1.042 105 V CA 1.594 63.863 62.300 -0.052 0.000 1.006 105 V CB -0.603 31.177 31.823 -0.072 0.000 0.641 105 V HN 0.317 nan 8.190 nan 0.000 0.446 106 R N 0.705 121.119 120.500 -0.144 0.000 2.133 106 R HA -0.250 4.090 4.340 -0.000 0.000 0.245 106 R C 2.285 178.585 176.300 0.000 0.000 1.137 106 R CA 1.798 57.838 56.100 -0.100 0.000 0.947 106 R CB -0.845 29.336 30.300 -0.199 0.000 0.865 106 R HN 0.485 nan 8.270 nan 0.000 0.437 107 K N 0.918 121.310 120.400 -0.013 0.000 1.977 107 K HA -0.148 4.172 4.320 -0.000 0.000 0.218 107 K C 2.110 178.736 176.600 0.042 0.000 1.051 107 K CA 1.261 57.557 56.287 0.015 0.000 0.953 107 K CB -0.230 32.261 32.500 -0.015 0.000 0.727 107 K HN 0.033 nan 8.250 nan 0.000 0.445 108 K N 0.135 120.550 120.400 0.026 0.000 2.032 108 K HA -0.184 4.136 4.320 -0.000 0.000 0.218 108 K C 2.249 178.898 176.600 0.082 0.000 1.054 108 K CA 1.862 58.177 56.287 0.047 0.000 0.941 108 K CB -1.251 31.272 32.500 0.039 0.000 0.720 108 K HN 0.446 nan 8.250 nan 0.000 0.449 109 G N 1.690 110.537 108.800 0.079 0.000 2.514 109 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 109 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 109 G C 1.688 176.663 174.900 0.125 0.000 1.198 109 G CA 0.976 46.137 45.100 0.101 0.000 0.780 109 G HN 0.297 nan 8.290 nan 0.000 0.565 110 L N 0.647 121.953 121.223 0.138 0.000 1.978 110 L HA -0.196 4.144 4.340 -0.000 0.000 0.218 110 L C 3.319 180.336 176.870 0.245 0.000 1.075 110 L CA 2.122 57.065 54.840 0.172 0.000 0.767 110 L CB -0.556 41.632 42.059 0.215 0.000 0.890 110 L HN 0.337 nan 8.230 nan 0.000 0.434 111 A N -0.375 122.630 122.820 0.309 0.000 1.869 111 A HA -0.377 3.943 4.320 -0.000 0.000 0.218 111 A C 2.260 179.992 177.584 0.247 0.000 1.203 111 A CA 2.647 54.892 52.037 0.347 0.000 0.638 111 A CB -0.854 18.239 19.000 0.154 0.000 0.831 111 A HN 0.587 nan 8.150 nan 0.000 0.450 112 M N -0.707 118.990 119.600 0.162 0.000 2.110 112 M HA -0.249 4.231 4.480 -0.000 0.000 0.257 112 M C 2.379 178.751 176.300 0.120 0.000 1.071 112 M CA 2.209 57.586 55.300 0.129 0.000 1.096 112 M CB -0.384 32.284 32.600 0.112 0.000 1.300 112 M HN 0.503 nan 8.290 nan 0.000 0.411 113 A N -0.707 122.177 122.820 0.107 0.000 1.859 113 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 113 A C 2.094 179.705 177.584 0.046 0.000 1.198 113 A CA 2.308 54.388 52.037 0.072 0.000 0.629 113 A CB -1.419 17.615 19.000 0.057 0.000 0.830 113 A HN 0.402 nan 8.150 nan 0.000 0.446 114 V N -0.141 119.777 119.914 0.006 0.000 2.231 114 V HA -0.350 3.770 4.120 -0.000 0.000 0.250 114 V C 3.074 179.217 176.094 0.081 0.000 1.058 114 V CA 2.484 64.760 62.300 -0.041 0.000 1.022 114 V CB -1.509 30.201 31.823 -0.189 0.000 0.640 114 V HN 0.720 nan 8.190 nan 0.000 0.445 115 A N -0.069 122.841 122.820 0.151 0.000 1.870 115 A HA -0.423 3.897 4.320 -0.000 0.000 0.219 115 A C 2.182 179.828 177.584 0.103 0.000 1.224 115 A CA 2.609 54.734 52.037 0.148 0.000 0.650 115 A CB -1.145 17.943 19.000 0.147 0.000 0.836 115 A HN 0.709 nan 8.150 nan 0.000 0.454 116 D N -0.932 119.520 120.400 0.087 0.000 2.205 116 D HA -0.288 4.352 4.640 -0.000 0.000 0.190 116 D C 2.071 178.408 176.300 0.062 0.000 1.002 116 D CA 2.201 56.244 54.000 0.071 0.000 0.848 116 D CB -0.265 40.575 40.800 0.067 0.000 0.975 116 D HN 0.194 nan 8.370 nan 0.000 0.449 117 R N 0.784 121.317 120.500 0.055 0.000 2.133 117 R HA -0.179 4.161 4.340 -0.000 0.000 0.245 117 R C 2.379 178.711 176.300 0.054 0.000 1.137 117 R CA 2.108 58.236 56.100 0.048 0.000 0.947 117 R CB -1.369 28.953 30.300 0.037 0.000 0.865 117 R HN 0.356 nan 8.270 nan 0.000 0.437 118 A N 0.320 123.183 122.820 0.072 0.000 1.859 118 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 118 A C 1.966 179.586 177.584 0.061 0.000 1.209 118 A CA 1.852 53.936 52.037 0.078 0.000 0.639 118 A CB -0.710 18.361 19.000 0.118 0.000 0.835 118 A HN 0.400 nan 8.150 nan 0.000 0.450 119 R N 0.302 120.841 120.500 0.065 0.000 2.808 119 R HA -0.026 4.314 4.340 -0.000 0.000 0.215 119 R C -0.022 176.303 176.300 0.041 0.000 1.569 119 R CA 0.946 57.078 56.100 0.053 0.000 1.396 119 R CB -0.377 29.957 30.300 0.056 0.000 1.048 119 R HN 0.726 nan 8.270 nan 0.000 0.501 120 E N -2.346 117.877 120.200 0.038 0.000 2.703 120 E HA 0.110 4.460 4.350 -0.000 0.000 0.214 120 E C 0.582 177.197 176.600 0.024 0.000 0.944 120 E CA 0.346 56.764 56.400 0.030 0.000 1.299 120 E CB 1.295 31.014 29.700 0.032 0.000 1.189 120 E HN 0.431 nan 8.360 nan 0.000 0.597 121 G N 2.217 111.032 108.800 0.026 0.000 2.245 121 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.264 121 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.264 121 G C 1.115 176.028 174.900 0.021 0.000 0.985 121 G CA 0.909 46.020 45.100 0.018 0.000 0.625 121 G HN 0.051 nan 8.290 nan 0.000 0.536 122 K N -0.396 120.021 120.400 0.029 0.000 2.504 122 K HA 0.215 4.535 4.320 -0.000 0.000 0.195 122 K C 1.117 177.744 176.600 0.045 0.000 1.036 122 K CA 0.183 56.492 56.287 0.036 0.000 0.984 122 K CB -0.230 32.293 32.500 0.038 0.000 0.788 122 K HN 0.584 nan 8.250 nan 0.000 0.488 123 L N 1.812 123.060 121.223 0.043 0.000 2.313 123 L HA 0.301 4.641 4.340 -0.000 0.000 0.282 123 L C -0.823 176.066 176.870 0.033 0.000 1.092 123 L CA -0.670 54.198 54.840 0.047 0.000 0.831 123 L CB 0.372 42.467 42.059 0.059 0.000 1.159 123 L HN -0.076 nan 8.230 nan 0.000 0.442 124 L N 6.396 127.649 121.223 0.050 0.000 2.385 124 L HA 0.551 4.891 4.340 -0.000 0.000 0.273 124 L C -1.383 175.520 176.870 0.055 0.000 0.990 124 L CA -0.469 54.395 54.840 0.040 0.000 0.821 124 L CB 1.804 43.897 42.059 0.056 0.000 1.279 124 L HN 0.538 nan 8.230 nan 0.000 0.412 125 L N 6.382 127.607 121.223 0.005 0.000 2.255 125 L HA 0.537 4.877 4.340 -0.000 0.000 0.289 125 L C 0.536 177.447 176.870 0.070 0.000 1.046 125 L CA -0.957 53.894 54.840 0.019 0.000 0.816 125 L CB 1.182 43.169 42.059 -0.121 0.000 1.197 125 L HN 0.575 nan 8.230 nan 0.000 0.427 126 V N 0.400 120.377 119.914 0.106 0.000 3.698 126 V HA 0.484 4.604 4.120 -0.000 0.000 0.280 126 V C 0.344 176.434 176.094 -0.008 0.000 0.995 126 V CA 0.331 62.669 62.300 0.063 0.000 1.000 126 V CB 1.584 33.458 31.823 0.086 0.000 1.248 126 V HN 0.909 nan 8.190 nan 0.000 0.429 127 E N -0.515 119.598 120.200 -0.144 0.000 2.628 127 E HA 0.341 4.691 4.350 -0.000 0.000 0.275 127 E C 0.752 177.220 176.600 -0.220 0.000 1.118 127 E CA 0.478 56.829 56.400 -0.082 0.000 1.989 127 E CB -0.360 29.414 29.700 0.124 0.000 2.738 127 E HN 1.242 nan 8.360 nan 0.000 1.053 128 A N 0.319 123.038 122.820 -0.167 0.000 2.292 128 A HA 0.598 4.918 4.320 -0.000 0.000 0.265 128 A C -0.767 176.656 177.584 -0.267 0.000 1.133 128 A CA 0.378 52.363 52.037 -0.086 0.000 0.807 128 A CB 0.070 19.099 19.000 0.049 0.000 1.102 128 A HN 0.209 nan 8.150 nan 0.000 0.502 129 F N -3.284 116.731 119.950 0.109 0.000 2.656 129 F HA 0.457 4.984 4.527 -0.000 0.000 0.326 129 F C 0.557 176.354 175.800 -0.006 0.000 1.109 129 F CA -0.400 57.515 58.000 -0.141 0.000 1.086 129 F CB 1.208 40.042 39.000 -0.277 0.000 1.324 129 F HN 0.616 nan 8.300 nan 0.000 0.511 130 A N 1.954 124.961 122.820 0.311 0.000 2.147 130 A HA 0.396 4.716 4.320 -0.000 0.000 0.211 130 A C 1.333 178.964 177.584 0.079 0.000 1.160 130 A CA 0.649 52.813 52.037 0.212 0.000 0.781 130 A CB -0.458 18.709 19.000 0.279 0.000 0.842 130 A HN 0.898 nan 8.150 nan 0.000 0.475 131 G N 0.421 109.185 108.800 -0.061 0.000 2.469 131 G HA2 0.422 4.382 3.960 -0.000 0.000 0.293 131 G HA3 0.422 4.382 3.960 -0.000 0.000 0.293 131 G C -0.232 174.586 174.900 -0.136 0.000 0.982 131 G CA 0.304 45.313 45.100 -0.151 0.000 1.401 131 G HN 0.343 nan 8.290 nan 0.000 0.453 132 V N 3.144 123.027 119.914 -0.052 0.000 3.229 132 V HA 0.451 4.571 4.120 -0.000 0.000 0.310 132 V C 1.159 177.227 176.094 -0.042 0.000 1.206 132 V CA -0.826 61.449 62.300 -0.041 0.000 1.051 132 V CB 1.571 33.393 31.823 -0.001 0.000 1.183 132 V HN 0.807 nan 8.190 nan 0.000 0.466 133 N N 1.361 120.040 118.700 -0.034 0.000 2.629 133 N HA -0.262 4.478 4.740 -0.000 0.000 0.246 133 N C 1.094 176.577 175.510 -0.044 0.000 1.176 133 N CA 1.703 54.734 53.050 -0.031 0.000 0.809 133 N CB -0.986 37.492 38.487 -0.015 0.000 1.175 133 N HN 1.663 nan 8.380 nan 0.000 0.577 134 G N -0.303 108.457 108.800 -0.067 0.000 2.166 134 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.260 134 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.260 134 G C 0.163 175.026 174.900 -0.062 0.000 0.986 134 G CA 0.907 45.955 45.100 -0.086 0.000 0.683 134 G HN 0.474 nan 8.290 nan 0.000 0.527 135 K N 1.055 121.438 120.400 -0.029 0.000 2.402 135 K HA 0.465 4.785 4.320 -0.000 0.000 0.285 135 K C 1.814 178.428 176.600 0.023 0.000 1.054 135 K CA 0.855 57.140 56.287 -0.003 0.000 1.001 135 K CB 0.178 32.687 32.500 0.015 0.000 0.946 135 K HN 0.126 nan 8.250 nan 0.000 0.473 136 T N 3.435 117.994 114.554 0.008 0.000 2.635 136 T HA -0.243 4.107 4.350 -0.000 0.000 0.267 136 T C 1.557 176.329 174.700 0.121 0.000 1.040 136 T CA 1.788 63.909 62.100 0.034 0.000 1.156 136 T CB -0.196 68.667 68.868 -0.007 0.000 0.863 136 T HN 0.704 nan 8.240 nan 0.000 0.430 137 K N 1.092 121.545 120.400 0.089 0.000 2.071 137 K HA -0.311 4.009 4.320 -0.000 0.000 0.217 137 K C 2.040 178.714 176.600 0.124 0.000 1.054 137 K CA 2.230 58.576 56.287 0.099 0.000 0.937 137 K CB -0.266 32.273 32.500 0.064 0.000 0.719 137 K HN 0.484 nan 8.250 nan 0.000 0.454 138 E N -0.255 120.011 120.200 0.109 0.000 2.005 138 E HA -0.213 4.137 4.350 -0.000 0.000 0.198 138 E C 1.929 178.630 176.600 0.169 0.000 1.010 138 E CA 1.644 58.113 56.400 0.115 0.000 0.825 138 E CB -0.402 29.345 29.700 0.077 0.000 0.769 138 E HN 0.410 nan 8.360 nan 0.000 0.456 139 F N 1.803 121.773 119.950 0.034 0.000 2.063 139 F HA -0.337 4.190 4.527 -0.000 0.000 0.297 139 F C 2.183 178.139 175.800 0.259 0.000 1.099 139 F CA 1.538 59.570 58.000 0.055 0.000 1.220 139 F CB -0.492 38.459 39.000 -0.081 0.000 0.972 139 F HN 0.039 nan 8.300 nan 0.000 0.487 140 L N 1.159 122.602 121.223 0.365 0.000 1.963 140 L HA -0.237 4.103 4.340 -0.000 0.000 0.220 140 L C 2.658 179.611 176.870 0.139 0.000 1.076 140 L CA 2.372 57.398 54.840 0.310 0.000 0.772 140 L CB -1.829 40.425 42.059 0.326 0.000 0.892 140 L HN 0.348 nan 8.230 nan 0.000 0.435 141 A N -1.024 121.873 122.820 0.130 0.000 1.893 141 A HA -0.393 3.927 4.320 -0.000 0.000 0.222 141 A C 2.206 179.831 177.584 0.068 0.000 1.309 141 A CA 2.880 54.971 52.037 0.089 0.000 0.681 141 A CB -1.946 17.114 19.000 0.100 0.000 0.842 141 A HN 0.802 nan 8.150 nan 0.000 0.468 142 W N 0.372 121.598 121.300 -0.123 0.000 2.318 142 W HA -0.164 4.496 4.660 -0.000 0.000 0.313 142 W C 2.482 178.875 176.519 -0.211 0.000 1.221 142 W CA 2.781 60.036 57.345 -0.149 0.000 1.266 142 W CB -0.327 29.051 29.460 -0.137 0.000 1.150 142 W HN 0.445 nan 8.180 nan 0.000 0.496 143 A N 0.837 123.602 122.820 -0.093 0.000 1.908 143 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 143 A C 2.078 179.520 177.584 -0.236 0.000 1.181 143 A CA 2.154 54.051 52.037 -0.235 0.000 0.627 143 A CB -1.171 17.879 19.000 0.082 0.000 0.818 143 A HN 0.450 nan 8.150 nan 0.000 0.445 144 K N 0.318 120.649 120.400 -0.115 0.000 1.980 144 K HA -0.197 4.123 4.320 -0.000 0.000 0.223 144 K C 0.521 177.010 176.600 -0.184 0.000 1.052 144 K CA 1.863 58.087 56.287 -0.105 0.000 0.974 144 K CB -0.351 32.119 32.500 -0.049 0.000 0.734 144 K HN 0.539 nan 8.250 nan 0.000 0.447 145 E N -0.125 119.950 120.200 -0.207 0.000 2.860 145 E HA 0.042 4.392 4.350 -0.000 0.000 0.318 145 E C -0.221 176.142 176.600 -0.395 0.000 1.481 145 E CA 0.037 56.296 56.400 -0.235 0.000 1.613 145 E CB 0.270 29.866 29.700 -0.172 0.000 1.279 145 E HN 0.461 nan 8.360 nan 0.000 0.489 146 A N -0.044 122.523 122.820 -0.420 0.000 2.691 146 A HA 0.370 4.690 4.320 -0.000 0.000 0.185 146 A C 1.175 178.560 177.584 -0.331 0.000 1.435 146 A CA 0.110 51.819 52.037 -0.547 0.000 1.075 146 A CB 0.235 18.550 19.000 -1.143 0.000 1.297 146 A HN 0.421 nan 8.150 nan 0.000 0.502 147 G N -0.183 108.478 108.800 -0.231 0.000 2.142 147 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.225 147 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.225 147 G C -0.143 174.701 174.900 -0.094 0.000 1.015 147 G CA 0.292 45.306 45.100 -0.142 0.000 0.716 147 G HN 0.887 nan 8.290 nan 0.000 0.508 148 L N 1.431 122.603 121.223 -0.084 0.000 2.457 148 L HA 0.345 4.684 4.340 -0.000 0.000 0.252 148 L C 0.455 177.286 176.870 -0.065 0.000 1.132 148 L CA -0.423 54.434 54.840 0.028 0.000 0.938 148 L CB 1.129 43.340 42.059 0.254 0.000 1.246 148 L HN 0.266 nan 8.230 nan 0.000 0.476 149 D N 0.218 120.478 120.400 -0.233 0.000 2.340 149 D HA 0.093 4.733 4.640 -0.000 0.000 0.217 149 D C 1.311 177.184 176.300 -0.711 0.000 1.081 149 D CA 0.518 54.324 54.000 -0.323 0.000 0.842 149 D CB 0.884 41.557 40.800 -0.211 0.000 0.934 149 D HN 0.561 nan 8.370 nan 0.000 0.511 150 G N 0.303 108.355 108.800 -1.247 0.000 2.199 150 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.254 150 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.254 150 G C 1.381 175.837 174.900 -0.740 0.000 0.982 150 G CA 0.535 44.505 45.100 -1.883 0.000 0.632 150 G HN 0.333 nan 8.290 nan 0.000 0.529 151 S N 0.511 115.947 115.700 -0.439 0.000 2.407 151 S HA 0.012 4.482 4.470 -0.000 0.000 0.235 151 S C 0.942 175.455 174.600 -0.144 0.000 1.036 151 S CA 1.968 60.031 58.200 -0.229 0.000 1.013 151 S CB -0.073 63.031 63.200 -0.160 0.000 0.820 151 S HN 0.865 nan 8.310 nan 0.000 0.476 152 E N 0.473 120.600 120.200 -0.121 0.000 2.299 152 E HA 0.480 4.830 4.350 -0.000 0.000 0.265 152 E C -0.598 176.067 176.600 0.109 0.000 0.911 152 E CA -0.662 55.735 56.400 -0.005 0.000 0.789 152 E CB 1.514 31.221 29.700 0.012 0.000 1.246 152 E HN 0.190 nan 8.360 nan 0.000 0.427 153 S N 0.299 116.092 115.700 0.156 0.000 2.592 153 S HA 0.441 4.911 4.470 -0.000 0.000 0.271 153 S C -0.054 174.699 174.600 0.255 0.000 1.326 153 S CA -0.714 57.639 58.200 0.255 0.000 1.024 153 S CB 0.738 64.025 63.200 0.145 0.000 0.921 153 S HN 0.267 nan 8.310 nan 0.000 0.527 154 V N 2.666 122.754 119.914 0.289 0.000 2.656 154 V HA 0.415 4.535 4.120 -0.000 0.000 0.307 154 V C -0.603 175.545 176.094 0.090 0.000 1.051 154 V CA -0.822 61.610 62.300 0.219 0.000 0.893 154 V CB 1.595 33.631 31.823 0.355 0.000 0.999 154 V HN 0.879 nan 8.190 nan 0.000 0.426 155 L N 5.320 126.588 121.223 0.075 0.000 2.449 155 L HA 0.482 4.822 4.340 -0.000 0.000 0.255 155 L C -0.267 176.634 176.870 0.053 0.000 1.167 155 L CA -0.056 54.801 54.840 0.027 0.000 1.090 155 L CB 0.338 42.402 42.059 0.008 0.000 1.385 155 L HN 0.666 nan 8.230 nan 0.000 0.411 156 L N 4.341 125.586 121.223 0.037 0.000 2.534 156 L HA 0.285 4.625 4.340 -0.000 0.000 0.271 156 L C -0.652 176.235 176.870 0.029 0.000 1.178 156 L CA 0.570 55.449 54.840 0.064 0.000 0.907 156 L CB 0.507 42.552 42.059 -0.022 0.000 1.164 156 L HN 0.300 nan 8.230 nan 0.000 0.482 157 V N 4.255 124.218 119.914 0.082 0.000 2.447 157 V HA 0.601 4.721 4.120 -0.000 0.000 0.292 157 V C -0.046 176.112 176.094 0.106 0.000 1.021 157 V CA -0.435 61.904 62.300 0.065 0.000 0.850 157 V CB 1.102 32.965 31.823 0.065 0.000 1.005 157 V HN 0.849 nan 8.190 nan 0.000 0.426 158 T N 2.489 117.089 114.554 0.076 0.000 2.864 158 T HA 0.593 4.943 4.350 -0.000 0.000 0.299 158 T C 1.041 175.776 174.700 0.059 0.000 1.166 158 T CA 0.394 62.557 62.100 0.105 0.000 1.007 158 T CB 2.040 71.009 68.868 0.168 0.000 1.219 158 T HN 0.785 nan 8.240 nan 0.000 0.506 159 G N 1.317 110.160 108.800 0.072 0.000 2.848 159 G HA2 0.049 4.009 3.960 -0.000 0.000 0.208 159 G HA3 0.049 4.009 3.960 -0.000 0.000 0.208 159 G C 0.490 175.404 174.900 0.023 0.000 1.152 159 G CA -0.115 45.011 45.100 0.044 0.000 0.789 159 G HN 0.722 nan 8.290 nan 0.000 0.531 160 N N 0.391 119.104 118.700 0.022 0.000 2.521 160 N HA 0.167 4.907 4.740 -0.000 0.000 0.236 160 N C 1.238 176.704 175.510 -0.073 0.000 1.067 160 N CA -0.239 52.803 53.050 -0.012 0.000 0.939 160 N CB 0.428 38.916 38.487 0.002 0.000 1.201 160 N HN 0.195 nan 8.380 nan 0.000 0.511 161 E N 1.837 122.001 120.200 -0.061 0.000 2.086 161 E HA -0.238 4.112 4.350 -0.000 0.000 0.200 161 E C 1.262 177.792 176.600 -0.115 0.000 1.012 161 E CA 1.231 57.583 56.400 -0.080 0.000 0.812 161 E CB 0.060 29.726 29.700 -0.057 0.000 0.743 161 E HN 0.586 nan 8.360 nan 0.000 0.453 162 L N 0.187 121.342 121.223 -0.113 0.000 2.127 162 L HA -0.163 4.177 4.340 -0.000 0.000 0.211 162 L C 2.252 178.991 176.870 -0.218 0.000 1.089 162 L CA 1.198 55.956 54.840 -0.137 0.000 0.757 162 L CB -0.646 41.348 42.059 -0.108 0.000 0.899 162 L HN 0.042 nan 8.230 nan 0.000 0.434 163 V N -1.489 118.248 119.914 -0.295 0.000 2.488 163 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 163 V C 2.632 178.487 176.094 -0.398 0.000 1.046 163 V CA 0.916 62.936 62.300 -0.468 0.000 1.053 163 V CB -0.459 30.920 31.823 -0.741 0.000 0.679 163 V HN 0.308 nan 8.190 nan 0.000 0.458 164 R N 1.058 121.390 120.500 -0.280 0.000 2.148 164 R HA -0.184 4.156 4.340 -0.000 0.000 0.230 164 R C 2.536 178.672 176.300 -0.272 0.000 1.120 164 R CA 2.098 58.049 56.100 -0.248 0.000 0.902 164 R CB -0.573 29.630 30.300 -0.162 0.000 0.839 164 R HN 0.428 nan 8.270 nan 0.000 0.431 165 R N 0.044 120.419 120.500 -0.208 0.000 2.119 165 R HA -0.204 4.136 4.340 -0.000 0.000 0.246 165 R C 2.212 178.385 176.300 -0.211 0.000 1.146 165 R CA 1.535 57.528 56.100 -0.177 0.000 0.962 165 R CB -0.941 29.282 30.300 -0.129 0.000 0.863 165 R HN 0.371 nan 8.270 nan 0.000 0.442 166 A N 1.961 124.634 122.820 -0.245 0.000 1.829 166 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 166 A C 2.540 179.871 177.584 -0.422 0.000 1.207 166 A CA 2.023 53.915 52.037 -0.241 0.000 0.622 166 A CB -1.042 17.853 19.000 -0.175 0.000 0.846 166 A HN 0.415 nan 8.150 nan 0.000 0.447 167 A N -1.092 121.231 122.820 -0.828 0.000 2.019 167 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 167 A C 2.168 179.369 177.584 -0.638 0.000 1.164 167 A CA 1.684 53.020 52.037 -1.168 0.000 0.644 167 A CB -0.546 17.546 19.000 -1.513 0.000 0.805 167 A HN 0.566 nan 8.150 nan 0.000 0.449 168 R N -0.220 120.017 120.500 -0.437 0.000 2.134 168 R HA -0.195 4.145 4.340 -0.000 0.000 0.248 168 R C 1.951 178.099 176.300 -0.253 0.000 1.143 168 R CA 1.830 57.751 56.100 -0.299 0.000 0.957 168 R CB -0.341 29.829 30.300 -0.217 0.000 0.867 168 R HN 0.686 nan 8.270 nan 0.000 0.441 169 N N 0.327 118.893 118.700 -0.223 0.000 2.521 169 N HA -0.075 4.665 4.740 -0.000 0.000 0.188 169 N C -0.646 174.755 175.510 -0.182 0.000 1.146 169 N CA -0.092 52.861 53.050 -0.162 0.000 0.893 169 N CB 0.192 38.614 38.487 -0.108 0.000 0.975 169 N HN -0.025 nan 8.380 nan 0.000 0.451 170 L N 2.497 123.538 121.223 -0.303 0.000 2.418 170 L HA 0.160 4.500 4.340 -0.000 0.000 0.274 170 L C -1.048 175.627 176.870 -0.325 0.000 1.135 170 L CA -1.389 53.212 54.840 -0.398 0.000 0.870 170 L CB 0.987 42.555 42.059 -0.817 0.000 1.154 170 L HN 0.033 nan 8.230 nan 0.000 0.462 171 P HA -0.202 nan 4.420 nan 0.000 0.216 171 P C 0.882 178.204 177.300 0.038 0.000 1.150 171 P CA 1.634 64.731 63.100 -0.005 0.000 0.843 171 P CB -0.145 31.626 31.700 0.118 0.000 0.787 172 W N -0.749 120.556 121.300 0.008 0.000 3.388 172 W HA 0.509 5.169 4.660 -0.000 0.000 0.324 172 W C -0.847 175.681 176.519 0.016 0.000 1.250 172 W CA -0.357 56.997 57.345 0.016 0.000 1.809 172 W CB -0.424 29.057 29.460 0.035 0.000 1.083 172 W HN -0.331 nan 8.180 nan 0.000 0.685 173 V N 1.935 121.660 119.914 -0.315 0.000 2.709 173 V HA 0.337 4.457 4.120 -0.000 0.000 0.308 173 V C -0.395 175.564 176.094 -0.225 0.000 1.062 173 V CA -0.848 61.257 62.300 -0.325 0.000 0.901 173 V CB 2.379 33.809 31.823 -0.654 0.000 1.003 173 V HN -0.193 nan 8.190 nan 0.000 0.425 174 V N 3.178 123.007 119.914 -0.143 0.000 2.313 174 V HA 0.363 4.483 4.120 -0.000 0.000 0.278 174 V C 0.384 176.401 176.094 -0.127 0.000 1.017 174 V CA -0.307 61.919 62.300 -0.124 0.000 0.823 174 V CB 1.321 33.092 31.823 -0.086 0.000 1.010 174 V HN 0.910 nan 8.190 nan 0.000 0.443 175 T N 5.339 119.796 114.554 -0.161 0.000 2.910 175 T HA 0.683 5.033 4.350 -0.000 0.000 0.293 175 T C -0.819 173.821 174.700 -0.100 0.000 1.015 175 T CA -0.053 61.953 62.100 -0.156 0.000 1.094 175 T CB 0.723 69.460 68.868 -0.217 0.000 0.968 175 T HN 0.503 nan 8.240 nan 0.000 0.521 176 L N 3.893 125.074 121.223 -0.071 0.000 2.588 176 L HA 0.698 5.038 4.340 -0.000 0.000 0.263 176 L C -0.399 176.459 176.870 -0.020 0.000 0.935 176 L CA -0.418 54.398 54.840 -0.040 0.000 0.891 176 L CB 1.287 43.331 42.059 -0.025 0.000 1.318 176 L HN 0.752 nan 8.230 nan 0.000 0.409 177 A N 6.635 129.445 122.820 -0.017 0.000 2.498 177 A HA 0.468 4.788 4.320 -0.000 0.000 0.239 177 A C -1.700 175.897 177.584 0.023 0.000 1.068 177 A CA -0.307 51.731 52.037 0.002 0.000 0.766 177 A CB -0.350 18.649 19.000 -0.003 0.000 1.003 177 A HN 0.731 nan 8.150 nan 0.000 0.497 178 P HA -0.160 nan 4.420 nan 0.000 0.218 178 P C 0.455 177.792 177.300 0.062 0.000 1.148 178 P CA 1.416 64.555 63.100 0.065 0.000 0.822 178 P CB 0.081 31.831 31.700 0.083 0.000 0.784 179 E N -0.410 119.818 120.200 0.046 0.000 2.516 179 E HA 0.062 4.412 4.350 -0.000 0.000 0.199 179 E C 1.905 178.529 176.600 0.041 0.000 1.069 179 E CA 0.887 57.313 56.400 0.043 0.000 0.876 179 E CB -1.013 28.705 29.700 0.029 0.000 0.843 179 E HN 0.332 nan 8.360 nan 0.000 0.530 180 G N 0.198 109.019 108.800 0.035 0.000 3.159 180 G HA2 0.068 4.028 3.960 -0.000 0.000 0.232 180 G HA3 0.068 4.028 3.960 -0.000 0.000 0.232 180 G C 0.082 175.005 174.900 0.038 0.000 1.116 180 G CA -0.526 44.592 45.100 0.030 0.000 0.767 180 G HN 0.149 nan 8.290 nan 0.000 0.547 181 L N 2.837 124.088 121.223 0.047 0.000 2.660 181 L HA 0.236 4.576 4.340 -0.000 0.000 0.272 181 L C -0.036 176.867 176.870 0.055 0.000 1.194 181 L CA -0.210 54.651 54.840 0.034 0.000 0.945 181 L CB -0.483 41.595 42.059 0.031 0.000 1.212 181 L HN 0.483 nan 8.230 nan 0.000 0.490 182 N N 1.964 120.693 118.700 0.047 0.000 2.284 182 N HA 0.370 5.110 4.740 -0.000 0.000 0.289 182 N C 0.372 175.933 175.510 0.085 0.000 1.179 182 N CA -0.427 52.676 53.050 0.088 0.000 0.774 182 N CB 1.338 39.883 38.487 0.096 0.000 1.548 182 N HN 0.192 nan 8.380 nan 0.000 0.473 183 V N 0.909 120.897 119.914 0.123 0.000 2.295 183 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 183 V C 1.751 177.923 176.094 0.130 0.000 1.049 183 V CA 1.597 63.964 62.300 0.113 0.000 1.024 183 V CB -1.228 30.674 31.823 0.132 0.000 0.648 183 V HN 0.757 nan 8.190 nan 0.000 0.447 184 Y N 2.338 122.650 120.300 0.022 0.000 1.977 184 Y HA -0.300 4.250 4.550 -0.000 0.000 0.264 184 Y C 2.357 178.259 175.900 0.003 0.000 1.167 184 Y CA 2.444 60.546 58.100 0.003 0.000 1.102 184 Y CB -1.121 37.322 38.460 -0.028 0.000 0.948 184 Y HN 0.414 nan 8.280 nan 0.000 0.489 185 D N 0.393 120.733 120.400 -0.099 0.000 2.160 185 D HA -0.274 4.366 4.640 -0.000 0.000 0.189 185 D C 2.485 178.705 176.300 -0.134 0.000 1.003 185 D CA 2.169 56.056 54.000 -0.188 0.000 0.846 185 D CB -0.634 40.132 40.800 -0.057 0.000 0.949 185 D HN 0.461 nan 8.370 nan 0.000 0.446 186 I N 0.608 121.144 120.570 -0.057 0.000 2.087 186 I HA -0.289 3.881 4.170 -0.000 0.000 0.240 186 I C 2.587 178.679 176.117 -0.042 0.000 1.054 186 I CA 1.124 62.399 61.300 -0.042 0.000 1.311 186 I CB -0.812 37.170 38.000 -0.030 0.000 1.024 186 I HN -0.046 nan 8.210 nan 0.000 0.402 187 V N 0.868 120.763 119.914 -0.031 0.000 2.343 187 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 187 V C 2.556 178.608 176.094 -0.071 0.000 1.051 187 V CA 1.683 63.973 62.300 -0.017 0.000 1.036 187 V CB -0.742 31.103 31.823 0.036 0.000 0.654 187 V HN 0.386 nan 8.190 nan 0.000 0.451 188 R N 0.427 120.808 120.500 -0.199 0.000 2.211 188 R HA -0.112 4.228 4.340 -0.000 0.000 0.240 188 R C 0.788 177.014 176.300 -0.125 0.000 1.144 188 R CA 1.444 57.386 56.100 -0.264 0.000 0.992 188 R CB -0.501 29.502 30.300 -0.496 0.000 0.869 188 R HN 0.689 nan 8.270 nan 0.000 0.462 189 T N -2.594 111.914 114.554 -0.077 0.000 2.887 189 T HA 0.266 4.616 4.350 -0.000 0.000 0.288 189 T C 0.548 175.256 174.700 0.013 0.000 1.021 189 T CA -1.042 61.046 62.100 -0.020 0.000 1.000 189 T CB 2.475 71.336 68.868 -0.011 0.000 1.034 189 T HN -0.011 nan 8.240 nan 0.000 0.467 190 E N 0.988 121.212 120.200 0.040 0.000 2.015 190 E HA -0.003 4.347 4.350 -0.000 0.000 0.191 190 E C 0.928 177.560 176.600 0.053 0.000 0.991 190 E CA 0.664 57.091 56.400 0.044 0.000 0.802 190 E CB 0.192 29.921 29.700 0.049 0.000 0.759 190 E HN 0.432 nan 8.360 nan 0.000 0.447 191 R N 0.388 120.936 120.500 0.081 0.000 2.691 191 R HA 0.553 4.894 4.340 -0.000 0.000 0.259 191 R C -0.687 175.667 176.300 0.090 0.000 1.048 191 R CA -0.595 55.558 56.100 0.089 0.000 1.086 191 R CB 1.245 31.615 30.300 0.117 0.000 1.166 191 R HN 0.055 nan 8.270 nan 0.000 0.526 192 L N 1.688 122.965 121.223 0.091 0.000 2.476 192 L HA 0.440 4.780 4.340 -0.000 0.000 0.269 192 L C -1.687 175.251 176.870 0.114 0.000 0.965 192 L CA -0.736 54.153 54.840 0.082 0.000 0.845 192 L CB 2.142 44.226 42.059 0.041 0.000 1.259 192 L HN 0.320 nan 8.230 nan 0.000 0.403 193 V N 5.605 125.607 119.914 0.146 0.000 2.531 193 V HA 0.583 4.703 4.120 -0.000 0.000 0.301 193 V C -0.350 175.861 176.094 0.196 0.000 1.034 193 V CA -0.339 62.081 62.300 0.199 0.000 0.865 193 V CB 1.971 33.978 31.823 0.306 0.000 0.995 193 V HN 0.749 nan 8.190 nan 0.000 0.424 194 M N 3.022 122.738 119.600 0.193 0.000 2.324 194 M HA 0.456 4.936 4.480 -0.000 0.000 0.288 194 M C -1.012 175.405 176.300 0.196 0.000 1.097 194 M CA -0.637 54.786 55.300 0.205 0.000 0.928 194 M CB 2.118 34.861 32.600 0.238 0.000 1.648 194 M HN 0.511 nan 8.290 nan 0.000 0.460 195 D N 1.818 122.333 120.400 0.193 0.000 2.478 195 D HA 0.060 4.700 4.640 -0.000 0.000 0.234 195 D C 0.735 177.147 176.300 0.187 0.000 1.154 195 D CA 0.211 54.299 54.000 0.146 0.000 0.874 195 D CB 1.066 41.965 40.800 0.165 0.000 1.198 195 D HN 0.588 nan 8.370 nan 0.000 0.455 196 L N 2.616 123.934 121.223 0.159 0.000 2.261 196 L HA -0.125 4.215 4.340 -0.000 0.000 0.216 196 L C 1.989 178.996 176.870 0.228 0.000 1.114 196 L CA 1.074 56.048 54.840 0.223 0.000 0.777 196 L CB -0.599 41.537 42.059 0.128 0.000 0.910 196 L HN 0.497 nan 8.230 nan 0.000 0.440 197 D N 0.192 120.689 120.400 0.163 0.000 2.170 197 D HA -0.281 4.359 4.640 -0.000 0.000 0.193 197 D C 2.106 178.496 176.300 0.151 0.000 1.004 197 D CA 1.761 55.843 54.000 0.137 0.000 0.860 197 D CB 0.137 41.010 40.800 0.122 0.000 0.931 197 D HN 0.377 nan 8.370 nan 0.000 0.448 198 A N -0.948 121.987 122.820 0.191 0.000 1.887 198 A HA 0.029 4.349 4.320 -0.000 0.000 0.210 198 A C 1.979 179.724 177.584 0.269 0.000 1.221 198 A CA 0.808 52.962 52.037 0.195 0.000 0.635 198 A CB -1.400 17.709 19.000 0.181 0.000 0.881 198 A HN 0.537 nan 8.150 nan 0.000 0.456 199 W N 1.228 122.619 121.300 0.151 0.000 2.304 199 W HA -0.242 4.418 4.660 -0.000 0.000 0.315 199 W C 1.921 178.551 176.519 0.185 0.000 1.233 199 W CA 2.184 59.663 57.345 0.224 0.000 1.261 199 W CB -0.106 29.456 29.460 0.171 0.000 1.150 199 W HN 0.482 nan 8.180 nan 0.000 0.494 200 E N -0.563 119.797 120.200 0.267 0.000 2.463 200 E HA -0.174 4.176 4.350 -0.000 0.000 0.201 200 E C 1.865 178.432 176.600 -0.055 0.000 1.045 200 E CA 0.966 57.396 56.400 0.051 0.000 0.872 200 E CB -0.105 29.683 29.700 0.147 0.000 0.797 200 E HN 0.255 nan 8.360 nan 0.000 0.538 201 V N -0.241 119.675 119.914 0.003 0.000 2.795 201 V HA -0.061 4.059 4.120 -0.000 0.000 0.243 201 V C 1.577 177.649 176.094 -0.037 0.000 1.069 201 V CA 0.782 63.075 62.300 -0.011 0.000 1.089 201 V CB -0.269 31.581 31.823 0.044 0.000 0.756 201 V HN 0.441 nan 8.190 nan 0.000 0.471 202 F N 1.028 120.892 119.950 -0.144 0.000 2.202 202 F HA -0.156 4.371 4.527 -0.000 0.000 0.301 202 F C 2.210 177.829 175.800 -0.302 0.000 1.082 202 F CA 2.007 59.898 58.000 -0.182 0.000 1.313 202 F CB -0.270 38.636 39.000 -0.156 0.000 1.024 202 F HN 0.190 nan 8.300 nan 0.000 0.495 203 Q N 0.130 119.457 119.800 -0.788 0.000 2.083 203 Q HA -0.145 4.195 4.340 -0.000 0.000 0.198 203 Q C 1.661 177.369 176.000 -0.486 0.000 0.969 203 Q CA 1.017 56.300 55.803 -0.868 0.000 0.838 203 Q CB -0.639 27.534 28.738 -0.942 0.000 0.900 203 Q HN 0.506 nan 8.270 nan 0.000 0.436 204 N N 0.556 119.071 118.700 -0.308 0.000 2.501 204 N HA -0.041 4.699 4.740 -0.000 0.000 0.195 204 N C 1.024 176.435 175.510 -0.164 0.000 1.213 204 N CA 0.193 53.130 53.050 -0.188 0.000 0.864 204 N CB 0.260 38.681 38.487 -0.110 0.000 0.999 204 N HN 0.096 nan 8.380 nan 0.000 0.454 205 R N 0.012 120.377 120.500 -0.226 0.000 2.446 205 R HA 0.211 4.551 4.340 -0.000 0.000 0.254 205 R C -0.817 175.345 176.300 -0.230 0.000 0.918 205 R CA 0.280 56.283 56.100 -0.162 0.000 1.069 205 R CB 0.504 30.761 30.300 -0.071 0.000 1.194 205 R HN 0.099 nan 8.270 nan 0.000 0.534 206 I N -3.870 116.472 120.570 -0.380 0.000 2.688 206 I HA 0.344 4.514 4.170 -0.000 0.000 0.287 206 I C -0.796 175.047 176.117 -0.456 0.000 1.707 206 I CA -0.919 60.174 61.300 -0.346 0.000 1.043 206 I CB 1.480 39.312 38.000 -0.280 0.000 1.540 206 I HN -0.084 nan 8.210 nan 0.000 0.463 207 G N 2.390 111.007 108.800 -0.305 0.000 3.582 207 G HA2 0.815 4.775 3.960 -0.000 0.000 0.302 207 G HA3 0.815 4.775 3.960 -0.000 0.000 0.302 207 G C -0.494 174.312 174.900 -0.156 0.000 1.418 207 G CA 0.052 44.979 45.100 -0.287 0.000 0.718 207 G HN 1.405 nan 8.290 nan 0.000 0.479 208 G N 0.000 108.729 108.800 -0.118 0.000 5.446 208 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 208 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 208 G CA 0.000 nan 45.100 nan 0.000 0.502 208 G HN 0.000 nan 8.290 nan 0.000 0.925