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 1j59_1_B DATA FIRST_RESID 9 DATA SEQUENCE PTLEWFLSHC HIHKYPSKST LIHQGEKAET LYYIVKGSVA VLIKDEEGKE DATA SEQUENCE MILSYLNQGD FIGELGLFEE GQERSAWVRA KTACEVAEIS YKKFRQLIQV DATA SEQUENCE NPDILMRLSA QMARRLQVTS EKVGNLAFLD VTGRIAQTLL NLAKQPDAMT DATA SEQUENCE HPDGMQIKIT RQEIGQIVGC SRETVGRILK MLEDQNLISA HGKTIVV 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.356 177.300 0.093 0.000 1.155 9 P CA 0.000 63.137 63.100 0.062 0.000 0.800 9 P CB 0.000 31.728 31.700 0.047 0.000 0.726 10 T N 1.354 115.973 114.554 0.107 0.000 2.812 10 T HA 0.086 4.436 4.350 0.000 0.000 0.264 10 T C 2.033 176.971 174.700 0.396 0.000 1.042 10 T CA 1.465 63.676 62.100 0.184 0.000 1.140 10 T CB -0.477 68.481 68.868 0.151 0.000 0.870 10 T HN 0.148 nan 8.240 nan 0.000 0.445 11 L N 0.959 122.322 121.223 0.234 0.000 2.129 11 L HA -0.142 4.198 4.340 0.000 0.000 0.212 11 L C 2.825 179.842 176.870 0.246 0.000 1.087 11 L CA 1.221 56.177 54.840 0.194 0.000 0.757 11 L CB -0.618 41.458 42.059 0.029 0.000 0.896 11 L HN 0.228 nan 8.230 nan 0.000 0.434 12 E N -0.169 120.161 120.200 0.217 0.000 2.072 12 E HA -0.192 4.158 4.350 0.000 0.000 0.190 12 E C 1.950 178.681 176.600 0.218 0.000 0.982 12 E CA 1.201 57.700 56.400 0.166 0.000 0.803 12 E CB -0.299 29.478 29.700 0.128 0.000 0.755 12 E HN 0.672 nan 8.360 nan 0.000 0.453 13 W N 1.192 122.532 121.300 0.067 0.000 2.363 13 W HA -0.198 4.462 4.660 0.000 0.000 0.296 13 W C 1.801 178.330 176.519 0.017 0.000 1.212 13 W CA 0.668 58.044 57.345 0.051 0.000 1.260 13 W CB -1.391 28.078 29.460 0.016 0.000 1.131 13 W HN 0.001 nan 8.180 nan 0.000 0.530 14 F N 2.019 121.613 119.950 -0.594 0.000 2.051 14 F HA -0.111 4.416 4.527 0.000 0.000 0.296 14 F C 2.394 178.015 175.800 -0.299 0.000 1.122 14 F CA 2.332 59.947 58.000 -0.643 0.000 1.201 14 F CB -0.964 37.939 39.000 -0.161 0.000 0.978 14 F HN -0.160 nan 8.300 nan 0.000 0.472 15 L N 0.380 121.514 121.223 -0.148 0.000 2.549 15 L HA -0.116 4.224 4.340 0.000 0.000 0.229 15 L C 2.357 179.101 176.870 -0.210 0.000 1.158 15 L CA 0.999 55.694 54.840 -0.243 0.000 0.842 15 L CB -0.521 41.499 42.059 -0.064 0.000 0.952 15 L HN 0.483 nan 8.230 nan 0.000 0.452 16 S N -1.903 113.718 115.700 -0.131 0.000 2.371 16 S HA -0.186 4.284 4.470 0.000 0.000 0.221 16 S C 1.671 176.199 174.600 -0.120 0.000 1.036 16 S CA 0.566 58.731 58.200 -0.060 0.000 0.965 16 S CB -0.501 62.745 63.200 0.077 0.000 0.845 16 S HN 0.457 nan 8.310 nan 0.000 0.475 17 H N 0.520 119.370 119.070 -0.366 0.000 2.567 17 H HA 0.344 4.900 4.556 0.000 0.000 0.276 17 H C 0.293 175.407 175.328 -0.356 0.000 1.016 17 H CA -0.589 55.250 56.048 -0.348 0.000 1.186 17 H CB -1.061 28.474 29.762 -0.379 0.000 1.351 17 H HN 0.370 nan 8.280 nan 0.000 0.605 18 C N 0.242 119.363 119.300 -0.299 0.000 2.358 18 C HA 0.320 4.780 4.460 0.000 0.000 0.354 18 C C 0.388 175.150 174.990 -0.379 0.000 1.183 18 C CA -0.807 58.050 59.018 -0.269 0.000 2.150 18 C CB 0.621 28.192 27.740 -0.283 0.000 2.361 18 C HN 0.508 nan 8.230 nan 0.000 0.535 19 H N 1.694 120.656 119.070 -0.180 0.000 2.562 19 H HA 0.485 5.041 4.556 0.000 0.000 0.314 19 H C 0.001 175.082 175.328 -0.412 0.000 1.079 19 H CA -0.211 55.683 56.048 -0.257 0.000 1.349 19 H CB 0.367 30.017 29.762 -0.186 0.000 1.432 19 H HN 0.322 nan 8.280 nan 0.000 0.479 20 I N 3.912 124.246 120.570 -0.394 0.000 2.392 20 I HA 0.265 4.435 4.170 0.000 0.000 0.295 20 I C 0.099 175.897 176.117 -0.532 0.000 0.985 20 I CA -0.604 60.493 61.300 -0.339 0.000 1.221 20 I CB 0.759 38.659 38.000 -0.167 0.000 1.366 20 I HN 0.721 nan 8.210 nan 0.000 0.467 21 H N 3.660 122.734 119.070 0.008 0.000 2.821 21 H HA 0.517 5.074 4.556 0.000 0.000 0.373 21 H C -0.780 174.496 175.328 -0.087 0.000 1.165 21 H CA -0.929 55.062 56.048 -0.096 0.000 1.154 21 H CB 1.891 31.503 29.762 -0.249 0.000 1.765 21 H HN 0.292 nan 8.280 nan 0.000 0.549 22 K N 2.418 122.801 120.400 -0.028 0.000 2.367 22 K HA 0.276 4.596 4.320 0.000 0.000 0.263 22 K C -1.212 175.335 176.600 -0.088 0.000 1.000 22 K CA -0.540 55.748 56.287 0.001 0.000 0.891 22 K CB 1.140 33.646 32.500 0.010 0.000 1.117 22 K HN 0.471 nan 8.250 nan 0.000 0.443 23 Y N 3.884 124.238 120.300 0.091 0.000 2.326 23 Y HA 0.174 4.724 4.550 0.000 0.000 0.337 23 Y C -1.709 174.219 175.900 0.046 0.000 1.023 23 Y CA -2.118 56.022 58.100 0.067 0.000 1.143 23 Y CB 0.722 39.222 38.460 0.066 0.000 1.183 23 Y HN 0.474 nan 8.280 nan 0.000 0.485 24 P HA 0.015 nan 4.420 nan 0.000 0.270 24 P C -0.535 176.828 177.300 0.105 0.000 1.223 24 P CA -0.338 62.826 63.100 0.107 0.000 0.785 24 P CB 0.904 32.649 31.700 0.076 0.000 0.923 25 S N 0.507 116.245 115.700 0.063 0.000 2.549 25 S HA 0.182 4.652 4.470 0.000 0.000 0.283 25 S C 0.728 175.348 174.600 0.033 0.000 1.320 25 S CA -0.074 58.150 58.200 0.039 0.000 1.058 25 S CB 0.409 63.618 63.200 0.016 0.000 0.882 25 S HN 0.651 nan 8.310 nan 0.000 0.498 26 K N 0.642 121.054 120.400 0.019 0.000 3.533 26 K HA -0.176 4.144 4.320 0.000 0.000 0.289 26 K C 0.122 176.737 176.600 0.025 0.000 1.317 26 K CA 1.293 57.586 56.287 0.010 0.000 0.967 26 K CB -2.589 29.915 32.500 0.008 0.000 1.323 26 K HN 1.101 nan 8.250 nan 0.000 0.477 27 S N -0.875 114.856 115.700 0.051 0.000 2.608 27 S HA 0.479 4.949 4.470 0.000 0.000 0.261 27 S C 0.140 174.745 174.600 0.008 0.000 1.314 27 S CA 0.061 58.306 58.200 0.074 0.000 0.992 27 S CB 1.443 64.757 63.200 0.188 0.000 0.935 27 S HN 0.225 nan 8.310 nan 0.000 0.564 28 T N 2.736 117.300 114.554 0.018 0.000 2.929 28 T HA 0.327 4.677 4.350 0.000 0.000 0.331 28 T C 1.135 175.742 174.700 -0.155 0.000 1.120 28 T CA -0.610 61.454 62.100 -0.060 0.000 0.973 28 T CB 0.176 69.019 68.868 -0.042 0.000 1.036 28 T HN 0.477 nan 8.240 nan 0.000 0.502 29 L N 2.601 123.636 121.223 -0.313 0.000 2.056 29 L HA 0.205 4.545 4.340 0.000 0.000 0.207 29 L C 0.761 177.443 176.870 -0.313 0.000 1.078 29 L CA 1.502 56.061 54.840 -0.467 0.000 0.749 29 L CB -0.195 41.467 42.059 -0.662 0.000 0.901 29 L HN 0.545 nan 8.230 nan 0.000 0.433 30 I N -1.886 118.471 120.570 -0.355 0.000 2.730 30 I HA 0.265 4.435 4.170 0.000 0.000 0.298 30 I C -0.952 174.752 176.117 -0.687 0.000 1.089 30 I CA -0.736 60.340 61.300 -0.372 0.000 1.041 30 I CB 2.384 40.167 38.000 -0.362 0.000 1.235 30 I HN -0.026 nan 8.210 nan 0.000 0.423 31 H N 3.106 121.784 119.070 -0.653 0.000 2.524 31 H HA 0.336 4.892 4.556 0.000 0.000 0.353 31 H C -0.711 174.012 175.328 -1.008 0.000 1.136 31 H CA -0.542 54.793 56.048 -1.188 0.000 1.193 31 H CB 1.523 30.868 29.762 -0.694 0.000 1.558 31 H HN 0.414 nan 8.280 nan 0.000 0.515 32 Q N 1.057 120.098 119.800 -1.265 0.000 2.330 32 Q HA 0.164 4.504 4.340 0.000 0.000 0.279 32 Q C 0.779 176.621 176.000 -0.264 0.000 1.024 32 Q CA 1.107 56.628 55.803 -0.469 0.000 0.900 32 Q CB 0.866 29.535 28.738 -0.115 0.000 1.221 32 Q HN 1.112 nan 8.270 nan 0.000 0.396 33 G N 1.812 110.528 108.800 -0.140 0.000 2.253 33 G HA2 -0.276 3.684 3.960 0.000 0.000 0.251 33 G HA3 -0.276 3.684 3.960 0.000 0.000 0.251 33 G C 0.249 175.099 174.900 -0.084 0.000 0.998 33 G CA 0.312 45.363 45.100 -0.081 0.000 0.621 33 G HN 0.633 nan 8.290 nan 0.000 0.524 34 E N 1.630 121.758 120.200 -0.119 0.000 2.415 34 E HA 0.226 4.576 4.350 0.000 0.000 0.262 34 E C 0.641 177.201 176.600 -0.067 0.000 1.038 34 E CA -0.046 56.295 56.400 -0.098 0.000 0.921 34 E CB 0.460 30.094 29.700 -0.111 0.000 0.950 34 E HN 0.438 nan 8.360 nan 0.000 0.438 35 K N 2.201 122.569 120.400 -0.053 0.000 2.349 35 K HA 0.255 4.575 4.320 0.000 0.000 0.288 35 K C -0.884 175.688 176.600 -0.047 0.000 1.058 35 K CA -0.368 55.899 56.287 -0.034 0.000 0.953 35 K CB 0.954 33.438 32.500 -0.026 0.000 0.997 35 K HN 0.368 nan 8.250 nan 0.000 0.477 36 A N 3.292 126.099 122.820 -0.022 0.000 2.444 36 A HA 0.125 4.445 4.320 0.000 0.000 0.287 36 A C 0.562 178.025 177.584 -0.201 0.000 1.195 36 A CA -0.197 51.806 52.037 -0.058 0.000 0.858 36 A CB -0.125 18.939 19.000 0.105 0.000 1.117 36 A HN 0.874 nan 8.150 nan 0.000 0.521 37 E N 1.199 121.140 120.200 -0.431 0.000 2.500 37 E HA 0.078 4.429 4.350 0.000 0.000 0.217 37 E C 0.353 176.429 176.600 -0.874 0.000 0.848 37 E CA 1.061 57.137 56.400 -0.540 0.000 1.217 37 E CB 0.770 30.339 29.700 -0.219 0.000 1.217 37 E HN 0.673 nan 8.360 nan 0.000 0.573 38 T N -0.415 113.713 114.554 -0.710 0.000 2.823 38 T HA 0.602 4.952 4.350 0.000 0.000 0.279 38 T C -0.278 174.309 174.700 -0.188 0.000 0.998 38 T CA -0.893 60.949 62.100 -0.429 0.000 0.994 38 T CB 1.692 70.391 68.868 -0.283 0.000 0.960 38 T HN 0.035 nan 8.240 nan 0.000 0.448 39 L N 2.581 123.844 121.223 0.066 0.000 2.399 39 L HA 0.702 5.043 4.340 0.000 0.000 0.265 39 L C -1.388 175.652 176.870 0.283 0.000 1.089 39 L CA -0.423 54.602 54.840 0.309 0.000 0.802 39 L CB 0.557 42.693 42.059 0.129 0.000 1.180 39 L HN 0.743 nan 8.230 nan 0.000 0.454 40 Y N 1.821 122.243 120.300 0.204 0.000 2.698 40 Y HA 0.574 5.124 4.550 0.000 0.000 0.332 40 Y C -1.325 174.783 175.900 0.346 0.000 1.119 40 Y CA -0.934 57.309 58.100 0.238 0.000 1.109 40 Y CB 1.359 39.913 38.460 0.156 0.000 1.308 40 Y HN 0.481 nan 8.280 nan 0.000 0.499 41 Y N 0.719 121.236 120.300 0.361 0.000 2.436 41 Y HA 0.517 5.067 4.550 0.000 0.000 0.327 41 Y C -1.485 174.505 175.900 0.149 0.000 1.138 41 Y CA -1.175 57.037 58.100 0.186 0.000 1.042 41 Y CB 1.166 39.757 38.460 0.218 0.000 1.302 41 Y HN 0.506 nan 8.280 nan 0.000 0.439 42 I N 7.565 127.996 120.570 -0.230 0.000 2.294 42 I HA 0.094 4.264 4.170 0.000 0.000 0.295 42 I C 0.387 176.542 176.117 0.063 0.000 1.098 42 I CA -0.069 61.195 61.300 -0.060 0.000 1.277 42 I CB 0.876 38.784 38.000 -0.153 0.000 1.434 42 I HN 0.616 nan 8.210 nan 0.000 0.498 43 V N 5.410 125.482 119.914 0.262 0.000 2.725 43 V HA 0.012 4.132 4.120 0.000 0.000 0.247 43 V C 0.795 176.981 176.094 0.152 0.000 1.058 43 V CA 1.109 63.578 62.300 0.281 0.000 1.080 43 V CB -0.361 31.601 31.823 0.231 0.000 0.713 43 V HN 0.700 nan 8.190 nan 0.000 0.465 44 K N -0.685 119.784 120.400 0.115 0.000 2.502 44 K HA 0.541 4.861 4.320 0.000 0.000 0.257 44 K C -0.070 176.564 176.600 0.057 0.000 0.938 44 K CA 0.300 56.632 56.287 0.076 0.000 0.819 44 K CB 2.067 34.610 32.500 0.071 0.000 1.333 44 K HN 0.327 nan 8.250 nan 0.000 0.434 45 G N 1.107 109.926 108.800 0.031 0.000 2.632 45 G HA2 -0.162 3.798 3.960 0.000 0.000 0.224 45 G HA3 -0.162 3.798 3.960 0.000 0.000 0.224 45 G C -1.091 173.804 174.900 -0.009 0.000 1.341 45 G CA -0.239 44.869 45.100 0.014 0.000 0.880 45 G HN 1.183 nan 8.290 nan 0.000 0.566 46 S N -2.169 113.516 115.700 -0.024 0.000 2.564 46 S HA 0.852 5.322 4.470 0.000 0.000 0.274 46 S C -0.704 173.864 174.600 -0.052 0.000 1.124 46 S CA 0.029 58.200 58.200 -0.047 0.000 0.869 46 S CB 2.260 65.411 63.200 -0.081 0.000 1.105 46 S HN 2.135 nan 8.310 nan 0.000 0.472 47 V N -0.074 119.815 119.914 -0.041 0.000 3.167 47 V HA 0.952 5.073 4.120 0.000 0.000 0.310 47 V C -1.105 175.008 176.094 0.032 0.000 1.207 47 V CA -0.538 61.741 62.300 -0.034 0.000 1.059 47 V CB 2.219 34.005 31.823 -0.061 0.000 1.079 47 V HN 1.529 nan 8.190 nan 0.000 0.446 48 A N 2.130 124.981 122.820 0.051 0.000 2.356 48 A HA 0.825 5.145 4.320 0.000 0.000 0.310 48 A C -1.322 176.314 177.584 0.085 0.000 1.075 48 A CA -0.479 51.651 52.037 0.155 0.000 0.746 48 A CB 1.720 20.828 19.000 0.180 0.000 1.221 48 A HN 0.840 nan 8.150 nan 0.000 0.443 49 V N 2.976 122.935 119.914 0.074 0.000 2.394 49 V HA 0.676 4.797 4.120 0.000 0.000 0.282 49 V C -0.596 175.518 176.094 0.033 0.000 1.031 49 V CA -0.371 61.956 62.300 0.045 0.000 0.881 49 V CB 0.520 32.354 31.823 0.018 0.000 0.982 49 V HN 0.922 nan 8.190 nan 0.000 0.451 50 L N 4.647 125.909 121.223 0.066 0.000 2.506 50 L HA 0.812 5.152 4.340 0.000 0.000 0.257 50 L C -0.643 176.279 176.870 0.086 0.000 0.964 50 L CA -0.766 54.092 54.840 0.030 0.000 0.836 50 L CB 1.700 43.744 42.059 -0.025 0.000 1.384 50 L HN 0.659 nan 8.230 nan 0.000 0.410 51 I N -1.444 119.153 120.570 0.046 0.000 3.170 51 I HA 0.814 4.984 4.170 0.000 0.000 0.312 51 I C -1.002 175.130 176.117 0.025 0.000 1.085 51 I CA -0.891 60.464 61.300 0.091 0.000 0.999 51 I CB 2.503 40.546 38.000 0.071 0.000 1.233 51 I HN 0.685 nan 8.210 nan 0.000 0.467 52 K N 1.452 121.889 120.400 0.062 0.000 2.535 52 K HA 0.285 4.605 4.320 0.000 0.000 0.251 52 K C -1.857 174.762 176.600 0.031 0.000 0.942 52 K CA -0.650 55.638 56.287 0.003 0.000 0.798 52 K CB 2.307 34.762 32.500 -0.074 0.000 1.267 52 K HN 0.682 nan 8.250 nan 0.000 0.434 53 D N 1.483 121.884 120.400 0.002 0.000 2.304 53 D HA 0.044 4.684 4.640 0.000 0.000 0.250 53 D C 0.627 176.932 176.300 0.008 0.000 1.107 53 D CA 0.079 54.083 54.000 0.007 0.000 0.885 53 D CB 1.238 42.034 40.800 -0.007 0.000 1.192 53 D HN 0.398 nan 8.370 nan 0.000 0.436 54 E N 1.503 121.715 120.200 0.020 0.000 2.219 54 E HA -0.195 4.155 4.350 0.000 0.000 0.198 54 E C 0.515 177.120 176.600 0.008 0.000 0.998 54 E CA 1.127 57.540 56.400 0.022 0.000 0.818 54 E CB 0.018 29.732 29.700 0.023 0.000 0.741 54 E HN 0.586 nan 8.360 nan 0.000 0.477 55 E N -0.632 119.567 120.200 -0.001 0.000 2.296 55 E HA 0.145 4.495 4.350 0.000 0.000 0.196 55 E C 0.718 177.306 176.600 -0.020 0.000 1.143 55 E CA 0.211 56.606 56.400 -0.008 0.000 1.145 55 E CB -0.001 29.695 29.700 -0.007 0.000 1.215 55 E HN 0.381 nan 8.360 nan 0.000 0.447 56 G N 2.058 110.842 108.800 -0.027 0.000 2.257 56 G HA2 -0.384 3.576 3.960 0.000 0.000 0.267 56 G HA3 -0.384 3.576 3.960 0.000 0.000 0.267 56 G C 0.519 175.380 174.900 -0.066 0.000 0.984 56 G CA 0.589 45.657 45.100 -0.052 0.000 0.626 56 G HN 0.347 nan 8.290 nan 0.000 0.540 57 K N 1.716 122.086 120.400 -0.050 0.000 2.382 57 K HA 0.388 4.708 4.320 0.000 0.000 0.275 57 K C 0.548 177.107 176.600 -0.069 0.000 1.009 57 K CA 0.405 56.658 56.287 -0.056 0.000 0.970 57 K CB 0.127 32.603 32.500 -0.040 0.000 0.934 57 K HN 0.642 nan 8.250 nan 0.000 0.479 58 E N 4.090 124.240 120.200 -0.083 0.000 2.256 58 E HA 0.371 4.721 4.350 0.000 0.000 0.267 58 E C -1.024 175.533 176.600 -0.071 0.000 0.892 58 E CA -0.988 55.355 56.400 -0.095 0.000 0.775 58 E CB 1.972 31.579 29.700 -0.155 0.000 1.207 58 E HN 0.484 nan 8.360 nan 0.000 0.420 59 M N 3.558 123.122 119.600 -0.060 0.000 2.259 59 M HA 0.421 4.901 4.480 0.000 0.000 0.304 59 M C -1.700 174.565 176.300 -0.058 0.000 1.019 59 M CA -0.711 54.556 55.300 -0.055 0.000 0.922 59 M CB 1.296 33.867 32.600 -0.048 0.000 1.600 59 M HN 0.660 nan 8.290 nan 0.000 0.433 60 I N 5.723 126.249 120.570 -0.074 0.000 2.533 60 I HA -0.007 4.163 4.170 0.000 0.000 0.284 60 I C 0.486 176.528 176.117 -0.125 0.000 1.109 60 I CA 0.083 61.324 61.300 -0.097 0.000 1.412 60 I CB 0.867 38.778 38.000 -0.148 0.000 1.396 60 I HN 0.886 nan 8.210 nan 0.000 0.543 61 L N 4.412 125.574 121.223 -0.101 0.000 2.298 61 L HA 0.152 4.492 4.340 0.000 0.000 0.209 61 L C 0.804 177.592 176.870 -0.137 0.000 1.084 61 L CA 0.563 55.345 54.840 -0.097 0.000 0.816 61 L CB 0.177 42.206 42.059 -0.050 0.000 0.967 61 L HN 0.736 nan 8.230 nan 0.000 0.460 62 S N -2.553 113.050 115.700 -0.162 0.000 2.633 62 S HA 0.396 4.867 4.470 0.000 0.000 0.271 62 S C -1.990 172.551 174.600 -0.097 0.000 1.112 62 S CA -0.707 57.379 58.200 -0.190 0.000 0.828 62 S CB 0.584 63.737 63.200 -0.077 0.000 1.086 62 S HN -0.078 nan 8.310 nan 0.000 0.461 63 Y N 1.097 121.384 120.300 -0.021 0.000 2.387 63 Y HA 0.801 5.352 4.550 0.000 0.000 0.336 63 Y C -0.038 175.845 175.900 -0.028 0.000 1.067 63 Y CA -1.071 57.013 58.100 -0.025 0.000 1.114 63 Y CB 1.286 39.733 38.460 -0.022 0.000 1.208 63 Y HN 0.590 nan 8.280 nan 0.000 0.458 64 L N 2.457 123.758 121.223 0.130 0.000 2.301 64 L HA 0.560 4.900 4.340 0.000 0.000 0.264 64 L C -0.634 176.241 176.870 0.008 0.000 1.016 64 L CA -0.970 53.894 54.840 0.041 0.000 0.821 64 L CB 2.087 44.148 42.059 0.005 0.000 1.346 64 L HN 0.802 nan 8.230 nan 0.000 0.429 65 N N -1.105 117.577 118.700 -0.030 0.000 3.316 65 N HA 0.301 5.041 4.740 0.000 0.000 0.300 65 N C -1.703 173.752 175.510 -0.091 0.000 1.567 65 N CA -0.929 52.094 53.050 -0.044 0.000 0.821 65 N CB 0.926 39.400 38.487 -0.023 0.000 1.748 65 N HN 0.549 nan 8.380 nan 0.000 0.603 66 Q N 0.475 120.236 119.800 -0.065 0.000 2.247 66 Q HA 0.182 4.522 4.340 0.000 0.000 0.288 66 Q C 0.457 176.388 176.000 -0.115 0.000 1.079 66 Q CA 1.428 57.189 55.803 -0.071 0.000 0.932 66 Q CB -0.188 28.550 28.738 -0.000 0.000 1.133 66 Q HN 0.855 nan 8.270 nan 0.000 0.377 67 G N 3.903 112.540 108.800 -0.271 0.000 2.307 67 G HA2 -0.174 3.786 3.960 0.000 0.000 0.210 67 G HA3 -0.174 3.786 3.960 0.000 0.000 0.210 67 G C -0.488 174.052 174.900 -0.600 0.000 1.005 67 G CA -0.027 44.902 45.100 -0.285 0.000 0.634 67 G HN 0.682 nan 8.290 nan 0.000 0.496 68 D N 0.903 121.000 120.400 -0.505 0.000 2.304 68 D HA 0.576 5.216 4.640 0.000 0.000 0.247 68 D C 0.322 176.308 176.300 -0.523 0.000 1.089 68 D CA -0.058 53.721 54.000 -0.369 0.000 0.910 68 D CB 0.740 41.452 40.800 -0.148 0.000 1.199 68 D HN 0.111 nan 8.370 nan 0.000 0.426 69 F N 0.510 120.345 119.950 -0.192 0.000 2.380 69 F HA 0.401 4.928 4.527 0.000 0.000 0.325 69 F C 0.819 176.600 175.800 -0.033 0.000 1.136 69 F CA -0.361 57.593 58.000 -0.076 0.000 1.171 69 F CB 0.706 39.712 39.000 0.010 0.000 1.230 69 F HN 0.010 nan 8.300 nan 0.000 0.554 70 I N 0.521 121.246 120.570 0.258 0.000 2.582 70 I HA 0.434 4.604 4.170 0.000 0.000 0.292 70 I C 0.241 176.439 176.117 0.136 0.000 1.066 70 I CA -0.867 60.497 61.300 0.106 0.000 1.053 70 I CB 1.891 39.857 38.000 -0.057 0.000 1.241 70 I HN 0.727 nan 8.210 nan 0.000 0.421 71 G N 4.109 112.955 108.800 0.077 0.000 2.256 71 G HA2 -0.232 3.728 3.960 0.000 0.000 0.272 71 G HA3 -0.232 3.728 3.960 0.000 0.000 0.272 71 G C 0.278 175.324 174.900 0.243 0.000 1.076 71 G CA 0.494 45.672 45.100 0.130 0.000 0.882 71 G HN 0.840 nan 8.290 nan 0.000 0.497 72 E N -0.472 119.830 120.200 0.170 0.000 2.385 72 E HA 0.211 4.561 4.350 0.000 0.000 0.194 72 E C 2.292 179.003 176.600 0.185 0.000 1.013 72 E CA 0.203 56.685 56.400 0.137 0.000 0.866 72 E CB -0.030 29.725 29.700 0.092 0.000 0.832 72 E HN 0.408 nan 8.360 nan 0.000 0.500 73 L N 0.913 122.242 121.223 0.177 0.000 2.291 73 L HA 0.120 4.460 4.340 0.000 0.000 0.214 73 L C 2.171 179.155 176.870 0.190 0.000 1.120 73 L CA 1.739 56.688 54.840 0.182 0.000 0.799 73 L CB -1.642 40.477 42.059 0.100 0.000 0.925 73 L HN 0.355 nan 8.230 nan 0.000 0.446 74 G N 0.048 108.977 108.800 0.215 0.000 2.421 74 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 74 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 74 G C 1.698 176.638 174.900 0.067 0.000 1.143 74 G CA 0.460 45.723 45.100 0.272 0.000 0.784 74 G HN 0.359 nan 8.290 nan 0.000 0.541 75 L N -0.509 120.436 121.223 -0.463 0.000 2.129 75 L HA 0.089 4.429 4.340 0.000 0.000 0.212 75 L C 1.865 178.305 176.870 -0.717 0.000 1.087 75 L CA 1.560 55.662 54.840 -1.231 0.000 0.757 75 L CB -0.404 40.919 42.059 -1.227 0.000 0.896 75 L HN 0.180 nan 8.230 nan 0.000 0.434 76 F N -0.839 118.995 119.950 -0.193 0.000 2.765 76 F HA 0.160 4.687 4.527 0.000 0.000 0.302 76 F C 1.974 177.743 175.800 -0.051 0.000 1.111 76 F CA 0.333 58.273 58.000 -0.101 0.000 1.359 76 F CB 0.162 39.119 39.000 -0.070 0.000 1.097 76 F HN 0.193 nan 8.300 nan 0.000 0.577 77 E N -1.797 118.445 120.200 0.070 0.000 2.652 77 E HA 0.024 4.375 4.350 0.000 0.000 0.197 77 E C -0.293 176.338 176.600 0.052 0.000 0.936 77 E CA -0.003 56.436 56.400 0.065 0.000 1.638 77 E CB 0.931 30.676 29.700 0.075 0.000 1.884 77 E HN -0.087 nan 8.360 nan 0.000 1.005 78 E N -0.701 119.541 120.200 0.070 0.000 8.052 78 E HA -0.236 4.114 4.350 0.000 0.000 0.466 78 E C 0.411 177.050 176.600 0.065 0.000 0.765 78 E CA 1.618 58.072 56.400 0.089 0.000 1.332 78 E CB -0.601 29.149 29.700 0.082 0.000 0.986 78 E HN 0.576 nan 8.360 nan 0.000 0.275 79 G N 1.820 110.658 108.800 0.063 0.000 2.561 79 G HA2 -0.272 3.688 3.960 0.000 0.000 0.203 79 G HA3 -0.272 3.688 3.960 0.000 0.000 0.203 79 G C 0.407 175.332 174.900 0.041 0.000 1.101 79 G CA 0.648 45.774 45.100 0.043 0.000 0.711 79 G HN 0.754 nan 8.290 nan 0.000 0.511 80 Q N 1.533 121.365 119.800 0.054 0.000 2.722 80 Q HA 0.507 4.847 4.340 0.000 0.000 0.214 80 Q C 0.117 176.145 176.000 0.047 0.000 1.109 80 Q CA 0.572 56.406 55.803 0.051 0.000 1.066 80 Q CB 0.181 28.957 28.738 0.064 0.000 1.290 80 Q HN 0.692 nan 8.270 nan 0.000 0.620 81 E N -0.379 119.840 120.200 0.033 0.000 2.359 81 E HA 0.439 4.789 4.350 0.000 0.000 0.266 81 E C -0.821 175.783 176.600 0.007 0.000 0.920 81 E CA -1.279 55.127 56.400 0.010 0.000 0.788 81 E CB 1.059 30.751 29.700 -0.014 0.000 1.279 81 E HN 0.375 nan 8.360 nan 0.000 0.438 82 R N 1.157 121.641 120.500 -0.027 0.000 2.494 82 R HA -0.038 4.303 4.340 0.000 0.000 0.291 82 R C 1.081 177.357 176.300 -0.040 0.000 0.953 82 R CA 0.676 56.748 56.100 -0.046 0.000 1.098 82 R CB 0.104 30.330 30.300 -0.123 0.000 0.911 82 R HN 0.860 nan 8.270 nan 0.000 0.407 83 S N 1.393 117.087 115.700 -0.010 0.000 2.436 83 S HA 0.054 4.524 4.470 0.000 0.000 0.228 83 S C 0.927 175.534 174.600 0.012 0.000 1.014 83 S CA 0.487 58.691 58.200 0.006 0.000 0.950 83 S CB 0.319 63.531 63.200 0.020 0.000 0.784 83 S HN 0.730 nan 8.310 nan 0.000 0.504 84 A N -0.249 122.571 122.820 -0.000 0.000 2.539 84 A HA 0.646 4.966 4.320 0.000 0.000 0.272 84 A C -1.637 175.978 177.584 0.051 0.000 1.286 84 A CA -0.886 51.185 52.037 0.055 0.000 0.792 84 A CB 0.283 19.314 19.000 0.052 0.000 1.355 84 A HN 0.478 nan 8.150 nan 0.000 0.472 85 W N 0.378 121.640 121.300 -0.063 0.000 2.606 85 W HA 0.589 5.249 4.660 0.000 0.000 0.332 85 W C -1.649 174.796 176.519 -0.124 0.000 1.052 85 W CA -0.318 56.967 57.345 -0.100 0.000 1.223 85 W CB 1.917 31.321 29.460 -0.094 0.000 1.383 85 W HN 0.412 nan 8.180 nan 0.000 0.524 86 V N 6.296 126.243 119.914 0.056 0.000 2.357 86 V HA 0.379 4.499 4.120 0.000 0.000 0.281 86 V C 0.090 176.161 176.094 -0.038 0.000 1.015 86 V CA -0.787 61.496 62.300 -0.029 0.000 0.827 86 V CB 1.050 32.763 31.823 -0.183 0.000 1.018 86 V HN 0.437 nan 8.190 nan 0.000 0.432 87 R N 2.462 122.970 120.500 0.013 0.000 2.573 87 R HA 0.813 5.154 4.340 0.000 0.000 0.272 87 R C 0.070 176.334 176.300 -0.059 0.000 1.009 87 R CA -0.624 55.463 56.100 -0.022 0.000 1.059 87 R CB 1.712 32.008 30.300 -0.007 0.000 1.112 87 R HN 0.715 nan 8.270 nan 0.000 0.517 88 A N 1.797 124.579 122.820 -0.063 0.000 2.310 88 A HA 0.120 4.441 4.320 0.000 0.000 0.300 88 A C 0.862 178.427 177.584 -0.032 0.000 1.269 88 A CA -0.269 51.739 52.037 -0.049 0.000 0.909 88 A CB 0.338 19.331 19.000 -0.012 0.000 1.144 88 A HN 0.834 nan 8.150 nan 0.000 0.540 89 K N 1.170 121.540 120.400 -0.049 0.000 2.211 89 K HA -0.053 4.267 4.320 0.000 0.000 0.203 89 K C 0.584 177.151 176.600 -0.055 0.000 1.050 89 K CA 1.757 57.999 56.287 -0.074 0.000 0.945 89 K CB 0.039 32.451 32.500 -0.146 0.000 0.732 89 K HN 0.937 nan 8.250 nan 0.000 0.451 90 T N -4.552 109.984 114.554 -0.030 0.000 2.653 90 T HA 0.479 4.829 4.350 0.000 0.000 0.306 90 T C -1.097 173.621 174.700 0.030 0.000 1.426 90 T CA -0.735 61.361 62.100 -0.006 0.000 1.008 90 T CB 0.775 69.630 68.868 -0.020 0.000 1.692 90 T HN -0.008 nan 8.240 nan 0.000 0.483 91 A N -0.306 122.538 122.820 0.040 0.000 2.445 91 A HA 0.598 4.919 4.320 0.000 0.000 0.242 91 A C 0.205 177.840 177.584 0.085 0.000 1.075 91 A CA -0.387 51.693 52.037 0.072 0.000 0.777 91 A CB -0.921 18.113 19.000 0.056 0.000 1.013 91 A HN 1.107 nan 8.150 nan 0.000 0.493 92 C N 0.882 120.265 119.300 0.139 0.000 2.985 92 C HA 0.566 5.026 4.460 0.000 0.000 0.314 92 C C -0.276 174.835 174.990 0.202 0.000 1.215 92 C CA -0.731 58.382 59.018 0.158 0.000 1.414 92 C CB 1.434 29.276 27.740 0.170 0.000 1.842 92 C HN 0.938 nan 8.230 nan 0.000 0.477 93 E N 1.045 121.348 120.200 0.172 0.000 2.145 93 E HA 0.601 4.951 4.350 0.000 0.000 0.270 93 E C -1.310 175.429 176.600 0.231 0.000 0.906 93 E CA -0.239 56.266 56.400 0.175 0.000 0.761 93 E CB 1.626 31.390 29.700 0.107 0.000 1.116 93 E HN 0.485 nan 8.360 nan 0.000 0.408 94 V N 2.764 122.859 119.914 0.301 0.000 2.376 94 V HA 0.459 4.580 4.120 0.000 0.000 0.287 94 V C 0.006 176.286 176.094 0.309 0.000 1.015 94 V CA -0.904 61.626 62.300 0.382 0.000 0.834 94 V CB 1.366 33.547 31.823 0.598 0.000 1.001 94 V HN 0.764 nan 8.190 nan 0.000 0.428 95 A N 3.990 126.967 122.820 0.262 0.000 2.401 95 A HA 0.654 4.974 4.320 0.000 0.000 0.259 95 A C -0.040 177.618 177.584 0.124 0.000 1.103 95 A CA -0.160 51.949 52.037 0.119 0.000 0.789 95 A CB 0.457 19.492 19.000 0.058 0.000 1.035 95 A HN 0.884 nan 8.150 nan 0.000 0.491 96 E N 1.637 121.850 120.200 0.022 0.000 2.234 96 E HA 0.648 4.999 4.350 0.000 0.000 0.266 96 E C -1.418 175.161 176.600 -0.034 0.000 0.877 96 E CA -0.413 55.930 56.400 -0.095 0.000 0.758 96 E CB 1.189 30.824 29.700 -0.109 0.000 1.170 96 E HN 0.626 nan 8.360 nan 0.000 0.415 97 I N 2.283 122.822 120.570 -0.051 0.000 2.647 97 I HA 0.299 4.469 4.170 0.000 0.000 0.295 97 I C 0.151 176.281 176.117 0.022 0.000 1.078 97 I CA -1.134 60.177 61.300 0.018 0.000 1.048 97 I CB 2.022 40.058 38.000 0.060 0.000 1.239 97 I HN 0.473 nan 8.210 nan 0.000 0.421 98 S N 3.721 119.444 115.700 0.039 0.000 2.593 98 S HA 0.193 4.664 4.470 0.000 0.000 0.269 98 S C 1.007 175.721 174.600 0.190 0.000 1.334 98 S CA -0.112 58.107 58.200 0.031 0.000 1.015 98 S CB 0.628 63.842 63.200 0.022 0.000 0.912 98 S HN 0.512 nan 8.310 nan 0.000 0.541 99 Y N 1.938 122.256 120.300 0.029 0.000 2.081 99 Y HA -0.138 4.412 4.550 0.000 0.000 0.280 99 Y C 2.455 178.410 175.900 0.092 0.000 1.163 99 Y CA 1.782 59.909 58.100 0.046 0.000 1.135 99 Y CB -1.215 37.248 38.460 0.006 0.000 0.970 99 Y HN 0.768 nan 8.280 nan 0.000 0.498 100 K N -0.259 120.280 120.400 0.232 0.000 2.059 100 K HA -0.226 4.094 4.320 0.000 0.000 0.212 100 K C 2.203 178.874 176.600 0.119 0.000 1.050 100 K CA 1.780 58.147 56.287 0.134 0.000 0.927 100 K CB -0.136 32.418 32.500 0.090 0.000 0.714 100 K HN -0.018 nan 8.250 nan 0.000 0.447 101 K N 0.147 120.624 120.400 0.127 0.000 2.097 101 K HA -0.089 4.231 4.320 0.000 0.000 0.205 101 K C 1.981 178.653 176.600 0.120 0.000 1.050 101 K CA 1.150 57.499 56.287 0.103 0.000 0.938 101 K CB -0.359 32.199 32.500 0.097 0.000 0.718 101 K HN 0.092 nan 8.250 nan 0.000 0.442 102 F N 1.742 121.711 119.950 0.032 0.000 2.134 102 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 102 F C 2.462 178.266 175.800 0.006 0.000 1.097 102 F CA 1.398 59.418 58.000 0.034 0.000 1.264 102 F CB -0.101 38.951 39.000 0.088 0.000 1.001 102 F HN -0.035 nan 8.300 nan 0.000 0.479 103 R N 0.005 120.585 120.500 0.134 0.000 2.170 103 R HA -0.230 4.110 4.340 0.000 0.000 0.242 103 R C 2.142 178.408 176.300 -0.057 0.000 1.145 103 R CA 1.983 58.083 56.100 0.000 0.000 0.984 103 R CB -0.176 30.129 30.300 0.009 0.000 0.869 103 R HN 0.480 nan 8.270 nan 0.000 0.455 104 Q N -0.394 119.384 119.800 -0.037 0.000 2.033 104 Q HA -0.103 4.237 4.340 0.000 0.000 0.196 104 Q C 2.048 178.014 176.000 -0.057 0.000 0.970 104 Q CA 0.946 56.732 55.803 -0.028 0.000 0.828 104 Q CB -0.028 28.716 28.738 0.011 0.000 0.895 104 Q HN 0.192 nan 8.270 nan 0.000 0.440 105 L N 0.756 121.891 121.223 -0.146 0.000 2.189 105 L HA -0.213 4.127 4.340 0.000 0.000 0.214 105 L C 2.058 178.918 176.870 -0.017 0.000 1.097 105 L CA 1.472 56.249 54.840 -0.104 0.000 0.764 105 L CB -0.455 41.343 42.059 -0.437 0.000 0.900 105 L HN 0.248 nan 8.230 nan 0.000 0.436 106 I N -1.259 119.172 120.570 -0.233 0.000 2.394 106 I HA -0.243 3.927 4.170 0.000 0.000 0.251 106 I C 2.303 178.393 176.117 -0.044 0.000 1.136 106 I CA 0.712 61.917 61.300 -0.158 0.000 1.425 106 I CB -0.126 37.749 38.000 -0.208 0.000 1.079 106 I HN 0.348 nan 8.210 nan 0.000 0.425 107 Q N -0.167 119.618 119.800 -0.026 0.000 2.224 107 Q HA -0.105 4.235 4.340 0.000 0.000 0.203 107 Q C 2.339 178.344 176.000 0.007 0.000 0.970 107 Q CA 1.192 56.993 55.803 -0.004 0.000 0.865 107 Q CB -0.132 28.608 28.738 0.004 0.000 0.922 107 Q HN 0.401 nan 8.270 nan 0.000 0.445 108 V N 0.805 120.742 119.914 0.039 0.000 2.379 108 V HA -0.022 4.099 4.120 0.000 0.000 0.243 108 V C 1.004 177.042 176.094 -0.094 0.000 1.035 108 V CA 0.859 63.166 62.300 0.012 0.000 1.035 108 V CB -0.014 31.899 31.823 0.150 0.000 0.673 108 V HN 0.345 nan 8.190 nan 0.000 0.457 109 N N -0.549 118.111 118.700 -0.065 0.000 2.371 109 N HA 0.236 4.976 4.740 0.000 0.000 0.291 109 N C -2.566 172.927 175.510 -0.028 0.000 1.053 109 N CA -1.313 51.662 53.050 -0.126 0.000 0.870 109 N CB 2.768 41.059 38.487 -0.326 0.000 1.503 109 N HN -0.062 nan 8.380 nan 0.000 0.485 110 P HA 0.047 nan 4.420 nan 0.000 0.231 110 P C 0.337 177.647 177.300 0.017 0.000 1.168 110 P CA 0.606 63.703 63.100 -0.006 0.000 0.779 110 P CB 0.400 32.094 31.700 -0.010 0.000 0.844 111 D N -0.254 120.156 120.400 0.017 0.000 2.144 111 D HA -0.153 4.487 4.640 0.000 0.000 0.199 111 D C 1.482 177.840 176.300 0.097 0.000 0.984 111 D CA 1.063 55.091 54.000 0.047 0.000 0.834 111 D CB -0.311 40.507 40.800 0.030 0.000 0.955 111 D HN -0.006 nan 8.370 nan 0.000 0.465 112 I N 0.221 120.873 120.570 0.136 0.000 2.252 112 I HA -0.093 4.077 4.170 0.000 0.000 0.245 112 I C 2.172 178.382 176.117 0.155 0.000 1.102 112 I CA 0.558 61.969 61.300 0.185 0.000 1.385 112 I CB -0.879 37.266 38.000 0.241 0.000 1.064 112 I HN 0.088 nan 8.210 nan 0.000 0.414 113 L N -0.066 121.213 121.223 0.094 0.000 2.187 113 L HA -0.167 4.173 4.340 0.000 0.000 0.213 113 L C 2.261 179.188 176.870 0.095 0.000 1.100 113 L CA 1.861 56.770 54.840 0.115 0.000 0.765 113 L CB -0.451 41.658 42.059 0.084 0.000 0.904 113 L HN 0.183 nan 8.230 nan 0.000 0.437 114 M N -0.933 118.716 119.600 0.080 0.000 2.098 114 M HA -0.108 4.372 4.480 0.000 0.000 0.262 114 M C 2.339 178.691 176.300 0.086 0.000 1.072 114 M CA 1.384 56.725 55.300 0.070 0.000 1.133 114 M CB -0.743 31.893 32.600 0.059 0.000 1.344 114 M HN 0.244 nan 8.290 nan 0.000 0.414 115 R N 0.302 120.878 120.500 0.126 0.000 2.211 115 R HA -0.188 4.152 4.340 0.000 0.000 0.240 115 R C 2.071 178.518 176.300 0.245 0.000 1.144 115 R CA 1.040 57.265 56.100 0.209 0.000 0.992 115 R CB -0.617 29.858 30.300 0.291 0.000 0.869 115 R HN 0.275 nan 8.270 nan 0.000 0.462 116 L N 0.241 121.471 121.223 0.010 0.000 2.013 116 L HA -0.053 4.287 4.340 0.000 0.000 0.204 116 L C 2.021 178.890 176.870 -0.002 0.000 1.081 116 L CA 1.802 56.518 54.840 -0.208 0.000 0.751 116 L CB -0.683 41.179 42.059 -0.329 0.000 0.901 116 L HN -0.098 nan 8.230 nan 0.000 0.440 117 S N 0.560 116.270 115.700 0.016 0.000 2.389 117 S HA -0.308 4.162 4.470 0.000 0.000 0.231 117 S C 2.098 176.708 174.600 0.017 0.000 1.052 117 S CA 1.462 59.664 58.200 0.002 0.000 1.053 117 S CB -1.036 62.164 63.200 0.000 0.000 0.886 117 S HN 0.711 nan 8.310 nan 0.000 0.456 118 A N 1.022 123.869 122.820 0.046 0.000 1.883 118 A HA -0.261 4.059 4.320 0.000 0.000 0.217 118 A C 2.146 179.761 177.584 0.052 0.000 1.186 118 A CA 2.066 54.132 52.037 0.048 0.000 0.624 118 A CB -0.883 18.157 19.000 0.067 0.000 0.822 118 A HN 0.480 nan 8.150 nan 0.000 0.444 119 Q N -0.817 119.035 119.800 0.086 0.000 2.014 119 Q HA -0.187 4.153 4.340 0.000 0.000 0.207 119 Q C 2.176 178.207 176.000 0.052 0.000 0.993 119 Q CA 2.474 58.335 55.803 0.097 0.000 0.850 119 Q CB -0.307 28.547 28.738 0.194 0.000 0.916 119 Q HN 0.722 nan 8.270 nan 0.000 0.417 120 M N -0.798 118.820 119.600 0.030 0.000 2.267 120 M HA -0.179 4.302 4.480 0.000 0.000 0.263 120 M C 2.111 178.402 176.300 -0.015 0.000 1.063 120 M CA 1.235 56.533 55.300 -0.003 0.000 1.090 120 M CB -0.259 32.315 32.600 -0.043 0.000 1.392 120 M HN 0.320 nan 8.290 nan 0.000 0.422 121 A N 0.375 123.189 122.820 -0.010 0.000 1.898 121 A HA -0.107 4.213 4.320 0.000 0.000 0.216 121 A C 2.159 179.741 177.584 -0.004 0.000 1.181 121 A CA 1.310 53.340 52.037 -0.012 0.000 0.620 121 A CB -0.324 18.672 19.000 -0.006 0.000 0.819 121 A HN 0.282 nan 8.150 nan 0.000 0.442 122 R N -0.250 120.255 120.500 0.008 0.000 2.153 122 R HA 0.079 4.420 4.340 0.000 0.000 0.218 122 R C 2.032 178.333 176.300 0.002 0.000 1.072 122 R CA 0.957 57.061 56.100 0.007 0.000 0.990 122 R CB -0.668 29.641 30.300 0.015 0.000 0.889 122 R HN 0.587 nan 8.270 nan 0.000 0.452 123 R N 0.209 120.710 120.500 0.003 0.000 2.148 123 R HA 0.030 4.370 4.340 0.000 0.000 0.227 123 R C 2.143 178.435 176.300 -0.013 0.000 1.103 123 R CA 0.635 56.733 56.100 -0.004 0.000 0.983 123 R CB -0.282 30.019 30.300 0.002 0.000 0.874 123 R HN 0.126 nan 8.270 nan 0.000 0.451 124 L N 0.610 121.822 121.223 -0.017 0.000 2.395 124 L HA -0.103 4.238 4.340 0.000 0.000 0.218 124 L C 2.318 179.176 176.870 -0.020 0.000 1.130 124 L CA 0.931 55.757 54.840 -0.023 0.000 0.826 124 L CB 0.035 42.076 42.059 -0.031 0.000 0.941 124 L HN 0.206 nan 8.230 nan 0.000 0.451 125 Q N -0.687 119.104 119.800 -0.014 0.000 2.134 125 Q HA -0.129 4.211 4.340 0.000 0.000 0.195 125 Q C 2.195 178.187 176.000 -0.013 0.000 0.958 125 Q CA 1.750 57.546 55.803 -0.011 0.000 0.840 125 Q CB -0.267 28.468 28.738 -0.005 0.000 0.918 125 Q HN 0.419 nan 8.270 nan 0.000 0.467 126 V N 1.058 120.964 119.914 -0.013 0.000 2.392 126 V HA -0.259 3.861 4.120 0.000 0.000 0.249 126 V C 1.917 177.994 176.094 -0.028 0.000 1.059 126 V CA 2.557 64.846 62.300 -0.018 0.000 1.051 126 V CB -0.579 31.234 31.823 -0.017 0.000 0.658 126 V HN 0.457 nan 8.190 nan 0.000 0.455 127 T N -0.422 114.114 114.554 -0.030 0.000 2.701 127 T HA -0.146 4.204 4.350 0.000 0.000 0.263 127 T C 2.049 176.723 174.700 -0.042 0.000 1.040 127 T CA 1.770 63.847 62.100 -0.038 0.000 1.147 127 T CB -0.403 68.445 68.868 -0.034 0.000 0.865 127 T HN 0.560 nan 8.240 nan 0.000 0.426 128 S N 0.985 116.663 115.700 -0.036 0.000 2.374 128 S HA -0.186 4.284 4.470 0.000 0.000 0.227 128 S C 2.020 176.593 174.600 -0.045 0.000 1.037 128 S CA 1.237 59.413 58.200 -0.040 0.000 1.024 128 S CB -0.364 62.819 63.200 -0.028 0.000 0.861 128 S HN 0.515 nan 8.310 nan 0.000 0.456 129 E N 0.938 121.119 120.200 -0.031 0.000 2.033 129 E HA -0.268 4.082 4.350 0.000 0.000 0.199 129 E C 2.133 178.705 176.600 -0.046 0.000 1.011 129 E CA 1.531 57.916 56.400 -0.025 0.000 0.815 129 E CB -0.171 29.522 29.700 -0.013 0.000 0.755 129 E HN 0.373 nan 8.360 nan 0.000 0.451 130 K N 0.241 120.611 120.400 -0.050 0.000 2.127 130 K HA -0.202 4.118 4.320 0.000 0.000 0.208 130 K C 1.938 178.488 176.600 -0.084 0.000 1.047 130 K CA 1.635 57.885 56.287 -0.062 0.000 0.927 130 K CB -0.189 32.274 32.500 -0.062 0.000 0.716 130 K HN 0.014 nan 8.250 nan 0.000 0.450 131 V N 0.360 120.217 119.914 -0.095 0.000 2.261 131 V HA -0.185 3.935 4.120 0.000 0.000 0.246 131 V C 2.397 178.365 176.094 -0.210 0.000 1.047 131 V CA 2.185 64.407 62.300 -0.130 0.000 1.015 131 V CB -1.111 30.639 31.823 -0.121 0.000 0.642 131 V HN 0.657 nan 8.190 nan 0.000 0.446 132 G N 0.157 108.819 108.800 -0.229 0.000 2.442 132 G HA2 -0.291 3.669 3.960 0.000 0.000 0.219 132 G HA3 -0.291 3.669 3.960 0.000 0.000 0.219 132 G C 1.381 176.115 174.900 -0.277 0.000 1.141 132 G CA 1.168 46.035 45.100 -0.388 0.000 0.763 132 G HN 0.557 nan 8.290 nan 0.000 0.554 133 N N 0.409 119.045 118.700 -0.108 0.000 2.188 133 N HA 0.002 4.742 4.740 0.000 0.000 0.184 133 N C 2.168 177.642 175.510 -0.060 0.000 1.018 133 N CA 0.497 53.525 53.050 -0.037 0.000 0.858 133 N CB -0.388 38.086 38.487 -0.021 0.000 0.989 133 N HN 0.300 nan 8.380 nan 0.000 0.426 134 L N -0.127 121.036 121.223 -0.100 0.000 2.191 134 L HA -0.041 4.299 4.340 0.000 0.000 0.212 134 L C 1.872 178.683 176.870 -0.099 0.000 1.103 134 L CA 1.030 55.819 54.840 -0.086 0.000 0.769 134 L CB -0.228 41.777 42.059 -0.090 0.000 0.908 134 L HN 0.174 nan 8.230 nan 0.000 0.438 135 A N -2.050 120.651 122.820 -0.197 0.000 2.252 135 A HA 0.103 4.423 4.320 0.000 0.000 0.213 135 A C 1.552 179.102 177.584 -0.057 0.000 1.188 135 A CA 0.229 52.138 52.037 -0.215 0.000 0.863 135 A CB 0.037 18.796 19.000 -0.402 0.000 0.893 135 A HN 0.272 nan 8.150 nan 0.000 0.495 136 F N -0.996 118.949 119.950 -0.009 0.000 2.637 136 F HA 0.401 4.928 4.527 0.000 0.000 0.284 136 F C 0.135 175.930 175.800 -0.008 0.000 1.105 136 F CA -0.958 57.037 58.000 -0.008 0.000 1.356 136 F CB -0.221 38.775 39.000 -0.008 0.000 1.096 136 F HN -0.078 nan 8.300 nan 0.000 0.616 137 L N 1.446 122.772 121.223 0.171 0.000 2.325 137 L HA 0.288 4.628 4.340 0.000 0.000 0.279 137 L C 0.154 177.056 176.870 0.054 0.000 1.054 137 L CA -0.782 54.113 54.840 0.092 0.000 0.804 137 L CB 0.330 42.429 42.059 0.068 0.000 1.200 137 L HN 0.029 nan 8.230 nan 0.000 0.436 138 D N 0.994 121.417 120.400 0.039 0.000 2.433 138 D HA 0.055 4.695 4.640 0.000 0.000 0.255 138 D C 1.190 177.499 176.300 0.014 0.000 1.226 138 D CA -0.492 53.522 54.000 0.024 0.000 1.015 138 D CB 0.469 41.281 40.800 0.020 0.000 1.091 138 D HN 0.213 nan 8.370 nan 0.000 0.527 139 V N 0.268 120.186 119.914 0.007 0.000 2.287 139 V HA -0.291 3.829 4.120 0.000 0.000 0.248 139 V C 1.953 178.049 176.094 0.003 0.000 1.053 139 V CA 2.968 65.269 62.300 0.001 0.000 1.027 139 V CB -1.028 30.793 31.823 -0.002 0.000 0.646 139 V HN 0.748 nan 8.190 nan 0.000 0.447 140 T N 0.317 114.874 114.554 0.005 0.000 2.721 140 T HA -0.167 4.183 4.350 0.000 0.000 0.268 140 T C 1.682 176.386 174.700 0.006 0.000 1.038 140 T CA 1.730 63.833 62.100 0.005 0.000 1.145 140 T CB -0.918 67.954 68.868 0.006 0.000 0.858 140 T HN 0.721 nan 8.240 nan 0.000 0.459 141 G N 1.153 109.959 108.800 0.010 0.000 2.394 141 G HA2 -0.134 3.826 3.960 0.000 0.000 0.214 141 G HA3 -0.134 3.826 3.960 0.000 0.000 0.214 141 G C 1.696 176.603 174.900 0.011 0.000 1.176 141 G CA 0.172 45.281 45.100 0.014 0.000 0.786 141 G HN 0.409 nan 8.290 nan 0.000 0.533 142 R N 0.057 120.561 120.500 0.008 0.000 2.083 142 R HA -0.011 4.329 4.340 0.000 0.000 0.237 142 R C 2.535 178.833 176.300 -0.004 0.000 1.137 142 R CA 1.309 57.408 56.100 -0.000 0.000 0.951 142 R CB -0.511 29.784 30.300 -0.008 0.000 0.851 142 R HN 0.353 nan 8.270 nan 0.000 0.434 143 I N 0.653 121.221 120.570 -0.003 0.000 2.335 143 I HA -0.266 3.904 4.170 0.000 0.000 0.251 143 I C 2.498 178.615 176.117 -0.000 0.000 1.129 143 I CA 1.219 62.517 61.300 -0.004 0.000 1.402 143 I CB -0.408 37.591 38.000 -0.002 0.000 1.069 143 I HN 0.240 nan 8.210 nan 0.000 0.424 144 A N -0.162 122.659 122.820 0.003 0.000 2.014 144 A HA -0.158 4.162 4.320 0.000 0.000 0.218 144 A C 2.272 179.859 177.584 0.005 0.000 1.163 144 A CA 0.952 52.992 52.037 0.005 0.000 0.652 144 A CB -0.297 18.707 19.000 0.007 0.000 0.808 144 A HN 0.399 nan 8.150 nan 0.000 0.449 145 Q N -0.704 119.099 119.800 0.004 0.000 2.079 145 Q HA -0.113 4.227 4.340 0.000 0.000 0.200 145 Q C 2.126 178.126 176.000 -0.000 0.000 0.974 145 Q CA 1.874 57.680 55.803 0.004 0.000 0.840 145 Q CB -0.497 28.243 28.738 0.003 0.000 0.898 145 Q HN 0.639 nan 8.270 nan 0.000 0.430 146 T N 2.101 116.652 114.554 -0.005 0.000 2.708 146 T HA -0.092 4.258 4.350 0.000 0.000 0.266 146 T C 1.945 176.648 174.700 0.005 0.000 1.037 146 T CA 0.841 62.936 62.100 -0.008 0.000 1.146 146 T CB -0.205 68.655 68.868 -0.015 0.000 0.865 146 T HN 0.193 nan 8.240 nan 0.000 0.435 147 L N 0.075 121.302 121.223 0.006 0.000 2.265 147 L HA -0.056 4.284 4.340 0.000 0.000 0.215 147 L C 2.263 179.140 176.870 0.012 0.000 1.117 147 L CA 0.674 55.519 54.840 0.010 0.000 0.782 147 L CB -0.556 41.506 42.059 0.005 0.000 0.914 147 L HN 0.237 nan 8.230 nan 0.000 0.441 148 L N -0.136 121.094 121.223 0.011 0.000 2.004 148 L HA -0.071 4.269 4.340 0.000 0.000 0.205 148 L C 2.336 179.216 176.870 0.017 0.000 1.089 148 L CA 1.511 56.360 54.840 0.014 0.000 0.756 148 L CB -0.900 41.166 42.059 0.012 0.000 0.900 148 L HN 0.172 nan 8.230 nan 0.000 0.440 149 N N -0.241 118.468 118.700 0.014 0.000 2.091 149 N HA -0.225 4.515 4.740 0.000 0.000 0.193 149 N C 1.882 177.410 175.510 0.030 0.000 1.021 149 N CA 1.633 54.693 53.050 0.017 0.000 0.862 149 N CB -0.350 38.140 38.487 0.005 0.000 1.018 149 N HN 0.280 nan 8.380 nan 0.000 0.429 150 L N 0.960 122.204 121.223 0.035 0.000 1.988 150 L HA -0.050 4.290 4.340 0.000 0.000 0.207 150 L C 1.400 178.300 176.870 0.051 0.000 1.071 150 L CA 0.719 55.597 54.840 0.062 0.000 0.744 150 L CB -0.510 41.592 42.059 0.070 0.000 0.893 150 L HN 0.030 nan 8.230 nan 0.000 0.433 151 A N -0.178 122.663 122.820 0.035 0.000 3.065 151 A HA 0.005 4.325 4.320 0.000 0.000 0.262 151 A C 1.202 178.803 177.584 0.029 0.000 1.901 151 A CA 0.907 52.960 52.037 0.027 0.000 1.475 151 A CB -0.595 18.416 19.000 0.017 0.000 0.984 151 A HN 0.508 nan 8.150 nan 0.000 0.618 152 K N -0.644 119.776 120.400 0.032 0.000 2.963 152 K HA 0.006 4.326 4.320 0.000 0.000 0.194 152 K C 0.543 177.161 176.600 0.031 0.000 2.210 152 K CA -0.071 56.234 56.287 0.030 0.000 1.462 152 K CB -0.296 32.221 32.500 0.027 0.000 2.492 152 K HN 0.533 nan 8.250 nan 0.000 0.563 153 Q N 3.058 122.880 119.800 0.037 0.000 2.333 153 Q HA 0.050 4.390 4.340 0.000 0.000 0.299 153 Q C -2.315 173.704 176.000 0.031 0.000 1.067 153 Q CA -0.962 54.865 55.803 0.039 0.000 0.943 153 Q CB 0.613 29.387 28.738 0.060 0.000 1.233 153 Q HN -0.001 nan 8.270 nan 0.000 0.401 154 P HA -0.073 nan 4.420 nan 0.000 0.257 154 P C -1.066 176.235 177.300 0.001 0.000 1.227 154 P CA 1.045 64.153 63.100 0.013 0.000 0.981 154 P CB 0.111 31.819 31.700 0.012 0.000 1.044 155 D N 1.912 122.312 120.400 0.001 0.000 1.638 155 D HA -0.002 4.638 4.640 0.000 0.000 0.722 155 D C 0.019 176.318 176.300 -0.002 0.000 0.662 155 D CA -0.246 53.746 54.000 -0.012 0.000 1.220 155 D CB -0.606 40.176 40.800 -0.031 0.000 1.303 155 D HN 0.206 nan 8.370 nan 0.000 0.452 156 A N 0.788 123.614 122.820 0.010 0.000 2.450 156 A HA 0.600 4.920 4.320 0.000 0.000 0.255 156 A C 0.042 177.639 177.584 0.023 0.000 1.096 156 A CA 0.136 52.184 52.037 0.019 0.000 0.778 156 A CB -0.108 18.907 19.000 0.025 0.000 1.031 156 A HN 0.411 nan 8.150 nan 0.000 0.494 157 M N 1.454 121.072 119.600 0.030 0.000 2.259 157 M HA 0.447 4.927 4.480 0.000 0.000 0.304 157 M C 0.158 176.494 176.300 0.060 0.000 1.019 157 M CA -0.614 54.709 55.300 0.037 0.000 0.922 157 M CB 0.318 32.937 32.600 0.031 0.000 1.600 157 M HN 0.642 nan 8.290 nan 0.000 0.433 158 T N -0.032 114.554 114.554 0.054 0.000 2.474 158 T HA -0.104 4.246 4.350 0.000 0.000 0.231 158 T C 0.169 174.921 174.700 0.087 0.000 1.125 158 T CA 0.245 62.381 62.100 0.060 0.000 1.828 158 T CB -1.096 67.790 68.868 0.030 0.000 1.108 158 T HN 0.814 nan 8.240 nan 0.000 0.479 159 H N 5.430 124.505 119.070 0.008 0.000 2.629 159 H HA 0.143 4.699 4.556 0.000 0.000 0.357 159 H C -1.134 174.198 175.328 0.007 0.000 1.121 159 H CA -1.895 54.158 56.048 0.008 0.000 1.406 159 H CB 1.292 31.060 29.762 0.009 0.000 1.456 159 H HN 0.350 nan 8.280 nan 0.000 0.579 160 P HA -0.195 nan 4.420 nan 0.000 0.214 160 P C -0.207 176.913 177.300 -0.300 0.000 1.172 160 P CA 1.435 64.285 63.100 -0.417 0.000 0.925 160 P CB 0.119 31.550 31.700 -0.449 0.000 0.793 161 D N -0.634 119.521 120.400 -0.408 0.000 2.432 161 D HA 0.451 5.091 4.640 0.000 0.000 0.265 161 D C 0.221 176.704 176.300 0.305 0.000 1.160 161 D CA -0.658 53.339 54.000 -0.005 0.000 0.911 161 D CB 0.381 41.184 40.800 0.004 0.000 1.052 161 D HN 0.379 nan 8.370 nan 0.000 0.508 162 G N 1.726 110.673 108.800 0.246 0.000 3.439 162 G HA2 -0.135 3.825 3.960 0.000 0.000 0.686 162 G HA3 -0.135 3.825 3.960 0.000 0.000 0.686 162 G C -0.120 174.917 174.900 0.229 0.000 1.075 162 G CA -0.759 44.462 45.100 0.200 0.000 0.926 162 G HN 0.487 nan 8.290 nan 0.000 0.485 163 M N 0.989 120.665 119.600 0.126 0.000 2.203 163 M HA 0.219 4.699 4.480 0.000 0.000 0.285 163 M C 1.060 177.366 176.300 0.010 0.000 1.093 163 M CA 1.150 56.512 55.300 0.104 0.000 1.126 163 M CB 0.374 33.010 32.600 0.060 0.000 1.374 163 M HN 0.792 nan 8.290 nan 0.000 0.426 164 Q N 1.543 121.347 119.800 0.006 0.000 2.385 164 Q HA 0.884 5.224 4.340 0.000 0.000 0.262 164 Q C -1.549 174.438 176.000 -0.021 0.000 1.050 164 Q CA -0.870 54.896 55.803 -0.061 0.000 0.903 164 Q CB 1.443 30.154 28.738 -0.045 0.000 1.325 164 Q HN 0.690 nan 8.270 nan 0.000 0.485 165 I N -2.305 118.251 120.570 -0.024 0.000 2.739 165 I HA 0.331 4.502 4.170 0.000 0.000 0.295 165 I C -1.680 174.431 176.117 -0.010 0.000 1.677 165 I CA -1.041 60.254 61.300 -0.009 0.000 0.976 165 I CB 1.784 39.786 38.000 0.003 0.000 1.430 165 I HN 0.375 nan 8.210 nan 0.000 0.525 166 K N 3.474 123.868 120.400 -0.010 0.000 2.334 166 K HA 0.754 5.074 4.320 0.000 0.000 0.265 166 K C -1.403 175.191 176.600 -0.010 0.000 1.039 166 K CA -0.564 55.715 56.287 -0.013 0.000 0.920 166 K CB 1.939 34.428 32.500 -0.019 0.000 1.160 166 K HN 0.548 nan 8.250 nan 0.000 0.451 167 I N 1.249 121.818 120.570 -0.003 0.000 2.827 167 I HA 0.201 4.371 4.170 0.000 0.000 0.298 167 I C -0.637 175.480 176.117 0.000 0.000 1.235 167 I CA -0.226 61.079 61.300 0.009 0.000 1.021 167 I CB 2.361 40.381 38.000 0.034 0.000 1.259 167 I HN 0.540 nan 8.210 nan 0.000 0.427 168 T N 2.774 117.329 114.554 0.001 0.000 2.909 168 T HA 0.433 4.783 4.350 0.000 0.000 0.286 168 T C 1.033 175.731 174.700 -0.003 0.000 1.002 168 T CA -0.550 61.546 62.100 -0.008 0.000 1.074 168 T CB 1.333 70.194 68.868 -0.012 0.000 0.984 168 T HN 0.622 nan 8.240 nan 0.000 0.495 169 R N 0.521 121.015 120.500 -0.009 0.000 2.159 169 R HA -0.093 4.247 4.340 0.000 0.000 0.237 169 R C 2.739 179.034 176.300 -0.008 0.000 1.131 169 R CA 1.255 57.350 56.100 -0.008 0.000 0.982 169 R CB -0.407 29.887 30.300 -0.011 0.000 0.868 169 R HN 0.618 nan 8.270 nan 0.000 0.453 170 Q N 0.527 120.321 119.800 -0.011 0.000 2.014 170 Q HA -0.235 4.105 4.340 0.000 0.000 0.207 170 Q C 1.926 177.922 176.000 -0.008 0.000 0.993 170 Q CA 1.727 57.522 55.803 -0.013 0.000 0.850 170 Q CB -0.155 28.573 28.738 -0.016 0.000 0.916 170 Q HN 0.526 nan 8.270 nan 0.000 0.417 171 E N 0.023 120.225 120.200 0.003 0.000 2.107 171 E HA -0.075 4.275 4.350 0.000 0.000 0.191 171 E C 2.162 178.772 176.600 0.017 0.000 0.982 171 E CA 0.196 56.608 56.400 0.020 0.000 0.809 171 E CB -0.024 29.708 29.700 0.054 0.000 0.756 171 E HN 0.270 nan 8.360 nan 0.000 0.459 172 I N 0.809 121.387 120.570 0.014 0.000 2.194 172 I HA -0.245 3.925 4.170 0.000 0.000 0.246 172 I C 2.455 178.565 176.117 -0.012 0.000 1.093 172 I CA 1.284 62.586 61.300 0.003 0.000 1.355 172 I CB -0.435 37.567 38.000 0.003 0.000 1.046 172 I HN 0.184 nan 8.210 nan 0.000 0.413 173 G N -0.265 108.527 108.800 -0.012 0.000 2.485 173 G HA2 -0.271 3.689 3.960 0.000 0.000 0.221 173 G HA3 -0.271 3.689 3.960 0.000 0.000 0.221 173 G C 1.489 176.373 174.900 -0.027 0.000 1.115 173 G CA 0.676 45.764 45.100 -0.019 0.000 0.751 173 G HN 0.475 nan 8.290 nan 0.000 0.567 174 Q N -0.853 118.930 119.800 -0.029 0.000 2.282 174 Q HA 0.377 4.717 4.340 0.000 0.000 0.206 174 Q C 1.909 177.874 176.000 -0.058 0.000 0.878 174 Q CA -0.244 55.534 55.803 -0.041 0.000 0.944 174 Q CB 0.451 29.165 28.738 -0.040 0.000 1.100 174 Q HN 0.534 nan 8.270 nan 0.000 0.509 175 I N -1.404 119.128 120.570 -0.063 0.000 2.681 175 I HA -0.093 4.077 4.170 0.000 0.000 0.247 175 I C 1.810 177.885 176.117 -0.070 0.000 1.091 175 I CA 0.413 61.657 61.300 -0.093 0.000 1.442 175 I CB 0.106 38.041 38.000 -0.109 0.000 1.219 175 I HN -0.050 nan 8.210 nan 0.000 0.451 176 V N 0.928 120.813 119.914 -0.050 0.000 2.548 176 V HA 0.013 4.133 4.120 0.000 0.000 0.249 176 V C 1.235 177.307 176.094 -0.036 0.000 1.055 176 V CA 1.449 63.726 62.300 -0.038 0.000 1.065 176 V CB -0.870 30.937 31.823 -0.026 0.000 0.681 176 V HN 0.757 nan 8.190 nan 0.000 0.462 177 G N 0.251 109.029 108.800 -0.036 0.000 2.452 177 G HA2 -0.182 3.778 3.960 0.000 0.000 0.275 177 G HA3 -0.182 3.778 3.960 0.000 0.000 0.275 177 G C -0.163 174.722 174.900 -0.026 0.000 1.131 177 G CA 0.247 45.327 45.100 -0.033 0.000 1.031 177 G HN 1.096 nan 8.290 nan 0.000 0.511 178 C N -1.672 117.614 119.300 -0.023 0.000 3.175 178 C HA 0.995 5.455 4.460 0.000 0.000 0.375 178 C C 0.367 175.346 174.990 -0.019 0.000 2.777 178 C CA 0.202 59.209 59.018 -0.019 0.000 1.221 178 C CB 1.483 29.214 27.740 -0.015 0.000 3.182 178 C HN 2.017 nan 8.230 nan 0.000 0.440 179 S N 0.081 115.772 115.700 -0.016 0.000 2.570 179 S HA 0.528 4.998 4.470 0.000 0.000 0.286 179 S C 0.719 175.311 174.600 -0.014 0.000 1.099 179 S CA -0.227 57.963 58.200 -0.017 0.000 0.913 179 S CB 1.673 64.863 63.200 -0.016 0.000 1.085 179 S HN 1.237 nan 8.310 nan 0.000 0.480 180 R N 1.757 122.248 120.500 -0.015 0.000 2.270 180 R HA -0.269 4.071 4.340 0.000 0.000 0.260 180 R C 1.676 177.969 176.300 -0.012 0.000 1.127 180 R CA 2.706 58.798 56.100 -0.014 0.000 0.969 180 R CB -0.745 29.546 30.300 -0.016 0.000 0.918 180 R HN 0.950 nan 8.270 nan 0.000 0.455 181 E N -0.616 119.577 120.200 -0.011 0.000 2.122 181 E HA -0.068 4.282 4.350 0.000 0.000 0.190 181 E C 1.718 178.314 176.600 -0.007 0.000 0.977 181 E CA 1.576 57.971 56.400 -0.009 0.000 0.820 181 E CB -0.617 29.078 29.700 -0.008 0.000 0.770 181 E HN 0.456 nan 8.360 nan 0.000 0.462 182 T N 1.596 116.146 114.554 -0.008 0.000 2.777 182 T HA -0.048 4.302 4.350 0.000 0.000 0.266 182 T C 2.264 176.961 174.700 -0.006 0.000 1.040 182 T CA 1.300 63.397 62.100 -0.006 0.000 1.141 182 T CB -0.561 68.303 68.868 -0.007 0.000 0.868 182 T HN -0.004 nan 8.240 nan 0.000 0.444 183 V N 1.932 121.842 119.914 -0.007 0.000 2.380 183 V HA -0.145 3.975 4.120 0.000 0.000 0.251 183 V C 2.756 178.848 176.094 -0.004 0.000 1.063 183 V CA 1.875 64.171 62.300 -0.006 0.000 1.055 183 V CB -1.634 30.184 31.823 -0.008 0.000 0.657 183 V HN 0.636 nan 8.190 nan 0.000 0.455 184 G N 1.345 110.141 108.800 -0.005 0.000 2.866 184 G HA2 -0.281 3.679 3.960 0.000 0.000 0.207 184 G HA3 -0.281 3.679 3.960 0.000 0.000 0.207 184 G C 1.461 176.360 174.900 -0.001 0.000 1.402 184 G CA 1.118 46.216 45.100 -0.003 0.000 0.830 184 G HN 0.554 nan 8.290 nan 0.000 0.644 185 R N 0.013 120.513 120.500 -0.001 0.000 2.198 185 R HA -0.171 4.169 4.340 0.000 0.000 0.258 185 R C 2.275 178.576 176.300 0.001 0.000 1.173 185 R CA 1.801 57.901 56.100 0.001 0.000 0.991 185 R CB -0.766 29.534 30.300 0.000 0.000 0.879 185 R HN 0.355 nan 8.270 nan 0.000 0.460 186 I N 1.415 121.985 120.570 0.000 0.000 2.163 186 I HA -0.198 3.972 4.170 0.000 0.000 0.240 186 I C 2.608 178.726 176.117 0.002 0.000 1.081 186 I CA 0.836 62.137 61.300 0.001 0.000 1.353 186 I CB -1.143 36.857 38.000 -0.000 0.000 1.054 186 I HN 0.174 nan 8.210 nan 0.000 0.407 187 L N 1.126 122.350 121.223 0.002 0.000 2.021 187 L HA -0.289 4.051 4.340 0.000 0.000 0.215 187 L C 2.615 179.488 176.870 0.004 0.000 1.074 187 L CA 2.070 56.911 54.840 0.002 0.000 0.760 187 L CB -0.500 41.560 42.059 0.002 0.000 0.889 187 L HN 0.088 nan 8.230 nan 0.000 0.433 188 K N -0.466 119.937 120.400 0.006 0.000 2.009 188 K HA -0.174 4.146 4.320 0.000 0.000 0.210 188 K C 1.895 178.498 176.600 0.006 0.000 1.049 188 K CA 2.034 58.326 56.287 0.007 0.000 0.929 188 K CB -0.321 32.184 32.500 0.008 0.000 0.714 188 K HN 0.320 nan 8.250 nan 0.000 0.440 189 M N 0.490 120.092 119.600 0.004 0.000 2.706 189 M HA -0.131 4.350 4.480 0.000 0.000 0.253 189 M C 1.015 177.317 176.300 0.004 0.000 1.063 189 M CA 0.891 56.193 55.300 0.004 0.000 1.067 189 M CB -0.148 32.453 32.600 0.003 0.000 1.423 189 M HN 0.142 nan 8.290 nan 0.000 0.530 190 L N -1.643 119.582 121.223 0.004 0.000 2.445 190 L HA 0.052 4.392 4.340 0.000 0.000 0.207 190 L C 2.280 179.152 176.870 0.004 0.000 1.053 190 L CA 0.335 55.177 54.840 0.004 0.000 0.841 190 L CB -0.367 41.694 42.059 0.003 0.000 1.074 190 L HN 0.171 nan 8.230 nan 0.000 0.479 191 E N 0.596 120.799 120.200 0.004 0.000 2.038 191 E HA -0.257 4.093 4.350 0.000 0.000 0.195 191 E C 1.501 178.103 176.600 0.004 0.000 1.000 191 E CA 1.709 58.111 56.400 0.004 0.000 0.803 191 E CB 0.150 29.853 29.700 0.006 0.000 0.750 191 E HN 0.310 nan 8.360 nan 0.000 0.448 192 D N 0.245 120.647 120.400 0.004 0.000 2.137 192 D HA -0.239 4.401 4.640 0.000 0.000 0.193 192 D C 1.846 178.148 176.300 0.004 0.000 0.993 192 D CA 1.314 55.316 54.000 0.004 0.000 0.846 192 D CB -0.408 40.394 40.800 0.004 0.000 0.990 192 D HN 0.125 nan 8.370 nan 0.000 0.448 193 Q N -0.112 119.691 119.800 0.004 0.000 2.315 193 Q HA -0.261 4.079 4.340 0.000 0.000 0.213 193 Q C -0.038 175.965 176.000 0.005 0.000 0.994 193 Q CA 1.758 57.564 55.803 0.004 0.000 0.906 193 Q CB -0.109 28.632 28.738 0.004 0.000 0.918 193 Q HN 0.407 nan 8.270 nan 0.000 0.427 194 N N -2.265 116.438 118.700 0.005 0.000 2.994 194 N HA -0.168 4.572 4.740 0.000 0.000 0.246 194 N C -0.144 175.370 175.510 0.007 0.000 1.061 194 N CA 0.524 53.577 53.050 0.006 0.000 0.845 194 N CB -1.069 37.422 38.487 0.007 0.000 1.119 194 N HN 0.248 nan 8.380 nan 0.000 0.551 195 L N -1.734 119.492 121.223 0.006 0.000 2.607 195 L HA 0.597 4.937 4.340 0.000 0.000 0.228 195 L C 0.460 177.333 176.870 0.005 0.000 1.123 195 L CA 0.512 55.356 54.840 0.008 0.000 0.890 195 L CB 0.305 42.369 42.059 0.007 0.000 1.103 195 L HN 0.321 nan 8.230 nan 0.000 0.468 196 I N -1.411 119.159 120.570 0.001 0.000 3.181 196 I HA 0.672 4.842 4.170 0.000 0.000 0.311 196 I C -1.284 174.827 176.117 -0.010 0.000 1.287 196 I CA -0.418 60.877 61.300 -0.008 0.000 0.958 196 I CB 2.366 40.360 38.000 -0.009 0.000 1.294 196 I HN -0.079 nan 8.210 nan 0.000 0.467 197 S N 2.878 118.564 115.700 -0.023 0.000 2.536 197 S HA 0.961 5.431 4.470 0.000 0.000 0.287 197 S C -1.117 173.473 174.600 -0.017 0.000 1.101 197 S CA -0.424 57.765 58.200 -0.019 0.000 0.950 197 S CB 1.880 65.064 63.200 -0.027 0.000 1.056 197 S HN 0.856 nan 8.310 nan 0.000 0.481 198 A N 1.635 124.462 122.820 0.013 0.000 2.606 198 A HA 0.844 5.164 4.320 0.000 0.000 0.293 198 A C -1.350 176.310 177.584 0.126 0.000 1.082 198 A CA -0.491 51.570 52.037 0.040 0.000 0.685 198 A CB 1.485 20.499 19.000 0.023 0.000 1.284 198 A HN 0.926 nan 8.150 nan 0.000 0.408 199 H N -0.009 119.048 119.070 -0.021 0.000 5.098 199 H HA 0.323 4.880 4.556 0.000 0.000 0.765 199 H C 0.813 176.132 175.328 -0.015 0.000 1.956 199 H CA 0.589 56.628 56.048 -0.015 0.000 1.594 199 H CB 0.233 29.988 29.762 -0.012 0.000 3.640 199 H HN 2.282 nan 8.280 nan 0.000 0.592 200 G N 4.322 113.073 108.800 -0.081 0.000 3.163 200 G HA2 -0.374 3.586 3.960 0.000 0.000 0.227 200 G HA3 -0.374 3.586 3.960 0.000 0.000 0.227 200 G C 0.398 175.282 174.900 -0.028 0.000 1.300 200 G CA 1.003 46.056 45.100 -0.078 0.000 0.867 200 G HN 0.701 nan 8.290 nan 0.000 0.533 201 K N 0.646 121.045 120.400 -0.002 0.000 2.106 201 K HA 0.691 5.011 4.320 0.000 0.000 0.246 201 K C -0.497 176.101 176.600 -0.004 0.000 0.987 201 K CA -0.039 56.247 56.287 -0.002 0.000 0.904 201 K CB 1.533 34.036 32.500 0.005 0.000 1.071 201 K HN 0.475 nan 8.250 nan 0.000 0.453 202 T N -0.421 114.121 114.554 -0.020 0.000 2.847 202 T HA 0.455 4.805 4.350 0.000 0.000 0.291 202 T C -0.457 174.203 174.700 -0.068 0.000 0.998 202 T CA -0.874 61.209 62.100 -0.029 0.000 0.967 202 T CB 0.247 69.106 68.868 -0.015 0.000 0.954 202 T HN 0.392 nan 8.240 nan 0.000 0.441 203 I N 3.631 124.138 120.570 -0.105 0.000 2.291 203 I HA 0.291 4.461 4.170 0.000 0.000 0.290 203 I C 0.545 176.582 176.117 -0.134 0.000 1.050 203 I CA -0.797 60.379 61.300 -0.208 0.000 1.245 203 I CB 1.022 38.815 38.000 -0.344 0.000 1.405 203 I HN 0.531 nan 8.210 nan 0.000 0.478 204 V N 7.911 127.770 119.914 -0.092 0.000 2.811 204 V HA 0.364 4.484 4.120 0.000 0.000 0.302 204 V C 0.262 176.348 176.094 -0.013 0.000 1.063 204 V CA 0.126 62.406 62.300 -0.033 0.000 1.088 204 V CB 1.527 33.346 31.823 -0.005 0.000 0.982 204 V HN 0.494 nan 8.190 nan 0.000 0.485 205 V N 0.000 119.922 119.914 0.013 0.000 2.409 205 V HA 0.000 4.120 4.120 0.000 0.000 0.244 205 V CA 0.000 62.327 62.300 0.045 0.000 1.235 205 V CB 0.000 31.847 31.823 0.040 0.000 1.184 205 V HN 0.000 nan 8.190 nan 0.000 0.556