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 1run_1_A 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 HGKTIVVYGT DATA SEQUENCE R 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 0.000 177.369 177.300 0.116 0.000 1.155 9 P CA 0.000 63.149 63.100 0.081 0.000 0.800 9 P CB 0.000 31.747 31.700 0.078 0.000 0.726 10 T N -1.245 113.376 114.554 0.112 0.000 2.714 10 T HA -0.212 4.138 4.350 0.000 0.000 0.268 10 T C 1.736 176.570 174.700 0.223 0.000 1.036 10 T CA 1.764 63.960 62.100 0.160 0.000 1.148 10 T CB -0.582 68.353 68.868 0.112 0.000 0.856 10 T HN 0.364 nan 8.240 nan 0.000 0.462 11 L N 0.527 121.845 121.223 0.158 0.000 2.042 11 L HA -0.115 4.225 4.340 0.000 0.000 0.210 11 L C 3.021 179.981 176.870 0.150 0.000 1.076 11 L CA 1.800 56.719 54.840 0.131 0.000 0.749 11 L CB -0.656 41.471 42.059 0.114 0.000 0.893 11 L HN 0.242 nan 8.230 nan 0.000 0.432 12 E N -0.820 119.474 120.200 0.155 0.000 2.204 12 E HA -0.243 4.107 4.350 0.000 0.000 0.195 12 E C 1.607 178.332 176.600 0.208 0.000 0.990 12 E CA 0.893 57.380 56.400 0.145 0.000 0.821 12 E CB -0.278 29.499 29.700 0.128 0.000 0.750 12 E HN 0.503 nan 8.360 nan 0.000 0.477 13 W N 0.055 121.403 121.300 0.080 0.000 2.358 13 W HA -0.170 4.490 4.660 0.000 0.000 0.303 13 W C 1.805 178.346 176.519 0.037 0.000 1.208 13 W CA 1.171 58.554 57.345 0.064 0.000 1.274 13 W CB -0.671 28.794 29.460 0.008 0.000 1.138 13 W HN 0.122 nan 8.180 nan 0.000 0.515 14 F N 1.007 120.736 119.950 -0.368 0.000 2.074 14 F HA 0.010 4.537 4.527 0.000 0.000 0.293 14 F C 1.091 176.702 175.800 -0.315 0.000 1.116 14 F CA 1.167 58.837 58.000 -0.549 0.000 1.212 14 F CB -1.064 37.746 39.000 -0.317 0.000 0.998 14 F HN -0.296 nan 8.300 nan 0.000 0.471 15 L N 1.488 122.692 121.223 -0.031 0.000 2.574 15 L HA 0.107 4.447 4.340 0.000 0.000 0.281 15 L C 0.260 177.077 176.870 -0.087 0.000 1.212 15 L CA 1.156 55.910 54.840 -0.142 0.000 1.082 15 L CB -0.355 41.681 42.059 -0.038 0.000 1.362 15 L HN 0.568 nan 8.230 nan 0.000 0.451 16 S N -0.816 114.787 115.700 -0.160 0.000 2.455 16 S HA -0.098 4.372 4.470 0.000 0.000 0.110 16 S C 1.215 175.676 174.600 -0.231 0.000 0.603 16 S CA -0.135 58.007 58.200 -0.097 0.000 1.510 16 S CB -0.665 62.571 63.200 0.060 0.000 0.940 16 S HN 0.525 nan 8.310 nan 0.000 0.267 17 H N 1.154 119.959 119.070 -0.442 0.000 2.482 17 H HA 0.446 5.002 4.556 0.000 0.000 0.286 17 H C 0.495 175.302 175.328 -0.868 0.000 1.017 17 H CA 0.553 56.299 56.048 -0.502 0.000 1.322 17 H CB -0.115 29.335 29.762 -0.520 0.000 1.426 17 H HN 0.483 nan 8.280 nan 0.000 0.546 18 C N 2.491 121.278 119.300 -0.854 0.000 2.349 18 C HA 0.145 4.605 4.460 0.000 0.000 0.348 18 C C -0.065 174.416 174.990 -0.847 0.000 1.223 18 C CA -0.728 57.669 59.018 -1.034 0.000 1.746 18 C CB -1.683 25.387 27.740 -1.117 0.000 2.360 18 C HN 0.532 nan 8.230 nan 0.000 0.533 19 H N 2.768 121.615 119.070 -0.370 0.000 3.086 19 H HA 0.272 4.828 4.556 0.000 0.000 0.265 19 H C 0.108 175.098 175.328 -0.563 0.000 1.092 19 H CA -0.417 55.402 56.048 -0.383 0.000 1.487 19 H CB -0.148 29.413 29.762 -0.334 0.000 1.514 19 H HN 0.496 nan 8.280 nan 0.000 0.497 20 I N 3.648 124.049 120.570 -0.283 0.000 2.648 20 I HA 0.011 4.181 4.170 0.000 0.000 0.284 20 I C 0.388 176.451 176.117 -0.091 0.000 1.153 20 I CA 0.850 62.044 61.300 -0.176 0.000 1.426 20 I CB 0.011 37.983 38.000 -0.046 0.000 1.381 20 I HN 0.691 nan 8.210 nan 0.000 0.571 21 H N 3.495 122.628 119.070 0.105 0.000 2.806 21 H HA 0.401 4.957 4.556 0.000 0.000 0.367 21 H C -0.756 174.712 175.328 0.234 0.000 1.136 21 H CA -1.364 54.788 56.048 0.174 0.000 1.178 21 H CB 1.508 31.436 29.762 0.277 0.000 1.718 21 H HN 0.240 nan 8.280 nan 0.000 0.540 22 K N 2.080 122.673 120.400 0.321 0.000 2.276 22 K HA 0.222 4.542 4.320 0.000 0.000 0.283 22 K C -1.808 174.985 176.600 0.321 0.000 1.044 22 K CA -0.152 56.279 56.287 0.240 0.000 0.944 22 K CB 0.129 32.699 32.500 0.117 0.000 1.012 22 K HN 0.401 nan 8.250 nan 0.000 0.472 23 Y N 4.873 125.210 120.300 0.062 0.000 2.346 23 Y HA 0.354 4.905 4.550 0.000 0.000 0.332 23 Y C -2.132 173.786 175.900 0.029 0.000 0.985 23 Y CA -2.397 55.734 58.100 0.053 0.000 1.112 23 Y CB 1.956 40.458 38.460 0.069 0.000 1.170 23 Y HN 0.638 nan 8.280 nan 0.000 0.447 24 P HA 0.206 nan 4.420 nan 0.000 0.274 24 P C -0.540 176.802 177.300 0.070 0.000 1.246 24 P CA -0.429 62.712 63.100 0.067 0.000 0.795 24 P CB 0.698 32.411 31.700 0.022 0.000 1.006 25 S N 1.952 117.674 115.700 0.037 0.000 2.558 25 S HA -0.014 4.456 4.470 0.000 0.000 0.287 25 S C 0.645 175.259 174.600 0.023 0.000 1.321 25 S CA 0.087 58.300 58.200 0.021 0.000 1.048 25 S CB -0.273 62.928 63.200 0.001 0.000 0.844 25 S HN 0.482 nan 8.310 nan 0.000 0.512 26 K N -0.709 119.701 120.400 0.016 0.000 3.572 26 K HA -0.155 4.165 4.320 0.000 0.000 0.306 26 K C 0.343 176.965 176.600 0.036 0.000 1.286 26 K CA 1.167 57.462 56.287 0.013 0.000 1.010 26 K CB -2.443 30.058 32.500 0.001 0.000 1.268 26 K HN 0.602 nan 8.250 nan 0.000 0.438 27 S N 2.201 117.945 115.700 0.073 0.000 3.361 27 S HA 0.026 4.496 4.470 0.000 0.000 0.246 27 S C 0.448 175.150 174.600 0.170 0.000 1.237 27 S CA 0.915 59.182 58.200 0.112 0.000 1.240 27 S CB -0.785 62.493 63.200 0.131 0.000 1.154 27 S HN 0.357 nan 8.310 nan 0.000 0.461 28 T N 0.446 115.062 114.554 0.104 0.000 3.351 28 T HA -0.239 4.111 4.350 0.000 0.000 0.394 28 T C 1.103 175.905 174.700 0.170 0.000 0.769 28 T CA 0.085 62.231 62.100 0.078 0.000 2.018 28 T CB -1.596 67.300 68.868 0.047 0.000 1.710 28 T HN 0.322 nan 8.240 nan 0.000 0.614 29 L N -1.045 120.289 121.223 0.185 0.000 2.166 29 L HA -0.140 4.200 4.340 0.000 0.000 0.228 29 L C 1.490 178.403 176.870 0.073 0.000 1.101 29 L CA 2.123 57.041 54.840 0.130 0.000 0.821 29 L CB -0.604 41.383 42.059 -0.121 0.000 0.908 29 L HN 0.703 nan 8.230 nan 0.000 0.447 30 I N -3.136 117.447 120.570 0.022 0.000 2.865 30 I HA 0.221 4.391 4.170 0.000 0.000 0.302 30 I C -0.838 175.340 176.117 0.101 0.000 1.140 30 I CA -0.758 60.543 61.300 0.002 0.000 1.021 30 I CB 2.421 40.316 38.000 -0.175 0.000 1.233 30 I HN -0.034 nan 8.210 nan 0.000 0.427 31 H N 2.405 121.463 119.070 -0.020 0.000 2.572 31 H HA 0.308 4.864 4.556 0.000 0.000 0.359 31 H C -0.636 174.448 175.328 -0.407 0.000 1.134 31 H CA -0.427 55.587 56.048 -0.057 0.000 1.187 31 H CB 1.811 31.638 29.762 0.109 0.000 1.597 31 H HN 0.440 nan 8.280 nan 0.000 0.524 32 Q N 1.502 120.716 119.800 -0.977 0.000 2.395 32 Q HA 0.242 4.582 4.340 0.000 0.000 0.271 32 Q C 0.735 176.462 176.000 -0.456 0.000 1.026 32 Q CA 1.083 56.321 55.803 -0.942 0.000 0.900 32 Q CB 0.295 27.938 28.738 -1.825 0.000 1.266 32 Q HN 0.994 nan 8.270 nan 0.000 0.430 33 G N 2.400 111.027 108.800 -0.288 0.000 2.358 33 G HA2 -0.289 3.671 3.960 0.000 0.000 0.224 33 G HA3 -0.289 3.671 3.960 0.000 0.000 0.224 33 G C 0.035 174.885 174.900 -0.083 0.000 1.073 33 G CA 0.242 45.254 45.100 -0.146 0.000 0.635 33 G HN 0.690 nan 8.290 nan 0.000 0.509 34 E N 0.698 120.854 120.200 -0.074 0.000 2.570 34 E HA 0.403 4.753 4.350 0.000 0.000 0.263 34 E C 0.108 176.683 176.600 -0.041 0.000 1.390 34 E CA 0.495 56.870 56.400 -0.043 0.000 1.115 34 E CB 0.174 29.858 29.700 -0.028 0.000 0.970 34 E HN 0.309 nan 8.360 nan 0.000 0.545 35 K N -0.048 120.332 120.400 -0.034 0.000 2.244 35 K HA 0.366 4.687 4.320 0.000 0.000 0.260 35 K C -1.081 175.481 176.600 -0.062 0.000 0.951 35 K CA -0.442 55.825 56.287 -0.033 0.000 0.826 35 K CB 2.006 34.493 32.500 -0.022 0.000 1.108 35 K HN 0.523 nan 8.250 nan 0.000 0.433 36 A N 3.882 126.662 122.820 -0.068 0.000 2.522 36 A HA -0.116 4.204 4.320 0.000 0.000 0.285 36 A C 1.065 178.404 177.584 -0.409 0.000 1.222 36 A CA 0.561 52.487 52.037 -0.185 0.000 0.931 36 A CB -0.492 18.500 19.000 -0.015 0.000 1.003 36 A HN 0.852 nan 8.150 nan 0.000 0.560 37 E N 2.501 122.488 120.200 -0.355 0.000 2.048 37 E HA 0.023 4.373 4.350 0.000 0.000 0.193 37 E C 0.408 176.729 176.600 -0.464 0.000 0.956 37 E CA 1.351 57.563 56.400 -0.313 0.000 0.846 37 E CB -0.340 29.299 29.700 -0.101 0.000 0.827 37 E HN 0.483 nan 8.360 nan 0.000 0.466 38 T N 1.121 115.526 114.554 -0.248 0.000 2.844 38 T HA 0.525 4.875 4.350 0.000 0.000 0.274 38 T C -0.491 174.231 174.700 0.037 0.000 0.991 38 T CA -0.727 61.268 62.100 -0.175 0.000 0.983 38 T CB 1.372 70.058 68.868 -0.304 0.000 1.310 38 T HN 0.157 nan 8.240 nan 0.000 0.596 39 L N 1.184 122.457 121.223 0.083 0.000 2.409 39 L HA 0.564 4.904 4.340 0.000 0.000 0.272 39 L C -1.988 174.985 176.870 0.172 0.000 0.980 39 L CA -0.755 54.229 54.840 0.240 0.000 0.826 39 L CB 1.263 43.322 42.059 -0.000 0.000 1.268 39 L HN 0.675 nan 8.230 nan 0.000 0.407 40 Y N 4.380 124.741 120.300 0.102 0.000 2.468 40 Y HA 0.528 5.078 4.550 0.000 0.000 0.342 40 Y C -0.868 175.098 175.900 0.109 0.000 1.021 40 Y CA -0.708 57.429 58.100 0.061 0.000 1.079 40 Y CB 1.930 40.388 38.460 -0.003 0.000 1.226 40 Y HN 0.503 nan 8.280 nan 0.000 0.460 41 Y N 2.594 122.891 120.300 -0.005 0.000 2.362 41 Y HA 0.519 5.069 4.550 0.000 0.000 0.326 41 Y C -1.178 174.623 175.900 -0.165 0.000 1.083 41 Y CA -1.167 56.796 58.100 -0.228 0.000 1.073 41 Y CB 0.973 39.220 38.460 -0.356 0.000 1.211 41 Y HN 0.565 nan 8.280 nan 0.000 0.433 42 I N 7.608 127.944 120.570 -0.389 0.000 2.372 42 I HA 0.051 4.221 4.170 0.000 0.000 0.298 42 I C 0.392 176.298 176.117 -0.352 0.000 1.137 42 I CA -0.017 61.099 61.300 -0.306 0.000 1.314 42 I CB 0.391 38.225 38.000 -0.276 0.000 1.444 42 I HN 0.554 nan 8.210 nan 0.000 0.541 43 V N 4.928 124.767 119.914 -0.126 0.000 3.630 43 V HA 0.111 4.231 4.120 0.000 0.000 0.273 43 V C 0.631 176.700 176.094 -0.042 0.000 1.248 43 V CA 0.644 62.923 62.300 -0.035 0.000 1.170 43 V CB -1.319 30.544 31.823 0.066 0.000 0.899 43 V HN 0.717 nan 8.190 nan 0.000 0.457 44 K N 0.008 120.366 120.400 -0.069 0.000 2.806 44 K HA 0.441 4.761 4.320 0.000 0.000 0.293 44 K C -0.377 176.192 176.600 -0.051 0.000 1.135 44 K CA 0.614 56.874 56.287 -0.045 0.000 0.960 44 K CB 1.047 33.540 32.500 -0.012 0.000 1.374 44 K HN 0.552 nan 8.250 nan 0.000 0.400 45 G N 1.493 110.262 108.800 -0.052 0.000 2.548 45 G HA2 -0.055 3.905 3.960 0.000 0.000 0.208 45 G HA3 -0.055 3.905 3.960 0.000 0.000 0.208 45 G C -1.335 173.520 174.900 -0.074 0.000 1.308 45 G CA -0.096 44.972 45.100 -0.053 0.000 0.924 45 G HN 1.367 nan 8.290 nan 0.000 0.540 46 S N -2.214 113.440 115.700 -0.077 0.000 2.638 46 S HA 0.852 5.322 4.470 0.000 0.000 0.274 46 S C -0.991 173.556 174.600 -0.088 0.000 1.157 46 S CA -0.232 57.913 58.200 -0.092 0.000 0.826 46 S CB 2.273 65.400 63.200 -0.121 0.000 1.139 46 S HN 1.841 nan 8.310 nan 0.000 0.474 47 V N 0.086 119.956 119.914 -0.073 0.000 3.049 47 V HA 0.882 5.002 4.120 0.000 0.000 0.309 47 V C -0.874 175.242 176.094 0.038 0.000 1.148 47 V CA -0.439 61.840 62.300 -0.036 0.000 0.990 47 V CB 2.111 33.911 31.823 -0.040 0.000 1.039 47 V HN 1.356 nan 8.190 nan 0.000 0.430 48 A N 3.431 126.301 122.820 0.083 0.000 2.356 48 A HA 0.962 5.282 4.320 0.000 0.000 0.323 48 A C -1.392 176.285 177.584 0.154 0.000 1.119 48 A CA -0.583 51.603 52.037 0.248 0.000 0.790 48 A CB 1.998 21.136 19.000 0.230 0.000 1.273 48 A HN 0.837 nan 8.150 nan 0.000 0.452 49 V N 1.714 121.718 119.914 0.150 0.000 2.733 49 V HA 0.674 4.794 4.120 0.000 0.000 0.306 49 V C -0.868 175.286 176.094 0.100 0.000 1.084 49 V CA -0.308 62.054 62.300 0.104 0.000 0.905 49 V CB 1.373 33.237 31.823 0.069 0.000 1.010 49 V HN 1.077 nan 8.190 nan 0.000 0.424 50 L N 3.999 125.310 121.223 0.147 0.000 2.622 50 L HA 0.849 5.190 4.340 0.000 0.000 0.258 50 L C -0.818 176.225 176.870 0.288 0.000 0.996 50 L CA -0.923 54.007 54.840 0.150 0.000 0.858 50 L CB 2.069 44.184 42.059 0.093 0.000 1.449 50 L HN 0.655 nan 8.230 nan 0.000 0.411 51 I N -1.554 119.157 120.570 0.236 0.000 3.264 51 I HA 0.807 4.977 4.170 0.000 0.000 0.309 51 I C -0.860 175.392 176.117 0.226 0.000 1.099 51 I CA -0.969 60.539 61.300 0.348 0.000 0.989 51 I CB 2.249 40.360 38.000 0.185 0.000 1.250 51 I HN 0.661 nan 8.210 nan 0.000 0.478 52 K N 0.695 121.247 120.400 0.253 0.000 2.532 52 K HA 0.281 4.601 4.320 0.000 0.000 0.265 52 K C -1.253 175.414 176.600 0.111 0.000 0.948 52 K CA -0.757 55.582 56.287 0.088 0.000 0.842 52 K CB 1.967 34.433 32.500 -0.057 0.000 1.392 52 K HN 0.792 nan 8.250 nan 0.000 0.436 53 D N 0.804 121.236 120.400 0.052 0.000 2.376 53 D HA -0.007 4.634 4.640 0.000 0.000 0.281 53 D C 0.538 176.870 176.300 0.053 0.000 1.215 53 D CA 0.106 54.134 54.000 0.048 0.000 1.062 53 D CB 0.245 41.059 40.800 0.022 0.000 1.124 53 D HN 0.462 nan 8.370 nan 0.000 0.550 54 E N -0.746 119.475 120.200 0.036 0.000 2.236 54 E HA -0.151 4.199 4.350 0.000 0.000 0.205 54 E C -0.046 176.576 176.600 0.036 0.000 1.028 54 E CA 1.830 58.250 56.400 0.033 0.000 0.827 54 E CB -0.110 29.602 29.700 0.021 0.000 0.735 54 E HN 0.464 nan 8.360 nan 0.000 0.470 55 E N -3.036 117.181 120.200 0.029 0.000 4.021 55 E HA 0.367 4.717 4.350 0.000 0.000 0.369 55 E C -0.091 176.509 176.600 -0.000 0.000 1.087 55 E CA 0.536 56.950 56.400 0.022 0.000 0.852 55 E CB -0.095 29.620 29.700 0.024 0.000 1.204 55 E HN 0.092 nan 8.360 nan 0.000 0.536 56 G N 4.478 113.266 108.800 -0.020 0.000 1.674 56 G HA2 -0.133 3.827 3.960 0.000 0.000 0.192 56 G HA3 -0.133 3.827 3.960 0.000 0.000 0.192 56 G C -0.587 174.278 174.900 -0.058 0.000 1.551 56 G CA -0.267 44.810 45.100 -0.039 0.000 1.320 56 G HN 0.545 nan 8.290 nan 0.000 0.432 57 K N 2.915 123.291 120.400 -0.040 0.000 2.484 57 K HA 0.247 4.568 4.320 0.000 0.000 0.280 57 K C 0.538 177.107 176.600 -0.052 0.000 1.013 57 K CA 0.755 57.016 56.287 -0.044 0.000 1.029 57 K CB 0.100 32.585 32.500 -0.026 0.000 0.902 57 K HN 0.625 nan 8.250 nan 0.000 0.481 58 E N 4.761 124.918 120.200 -0.072 0.000 2.248 58 E HA 0.279 4.629 4.350 0.000 0.000 0.272 58 E C -0.612 175.969 176.600 -0.031 0.000 1.008 58 E CA -0.820 55.537 56.400 -0.073 0.000 0.856 58 E CB 1.531 31.155 29.700 -0.128 0.000 1.120 58 E HN 0.509 nan 8.360 nan 0.000 0.397 59 M N 3.675 123.272 119.600 -0.006 0.000 2.213 59 M HA 0.348 4.828 4.480 0.000 0.000 0.286 59 M C -1.488 174.810 176.300 -0.003 0.000 1.008 59 M CA -0.647 54.650 55.300 -0.006 0.000 0.937 59 M CB 1.316 33.916 32.600 -0.001 0.000 1.600 59 M HN 0.662 nan 8.290 nan 0.000 0.450 60 I N 4.699 125.254 120.570 -0.024 0.000 2.754 60 I HA -0.016 4.154 4.170 0.000 0.000 0.285 60 I C 0.498 176.573 176.117 -0.071 0.000 1.166 60 I CA 0.202 61.474 61.300 -0.046 0.000 1.417 60 I CB 0.979 38.917 38.000 -0.105 0.000 1.382 60 I HN 0.844 nan 8.210 nan 0.000 0.588 61 L N 3.232 124.415 121.223 -0.068 0.000 2.803 61 L HA 0.256 4.596 4.340 0.000 0.000 0.246 61 L C -0.024 176.788 176.870 -0.096 0.000 1.100 61 L CA 0.383 55.184 54.840 -0.064 0.000 0.919 61 L CB 0.597 42.646 42.059 -0.016 0.000 1.285 61 L HN 0.640 nan 8.230 nan 0.000 0.522 62 S N -2.467 113.156 115.700 -0.128 0.000 2.611 62 S HA 0.443 4.914 4.470 0.000 0.000 0.270 62 S C -1.512 173.029 174.600 -0.098 0.000 1.131 62 S CA -0.644 57.478 58.200 -0.130 0.000 0.826 62 S CB 1.388 64.577 63.200 -0.019 0.000 1.095 62 S HN -0.043 nan 8.310 nan 0.000 0.461 63 Y N -0.186 120.118 120.300 0.006 0.000 2.699 63 Y HA 0.860 5.410 4.550 0.000 0.000 0.326 63 Y C -0.819 175.080 175.900 -0.002 0.000 1.141 63 Y CA -1.339 56.761 58.100 -0.001 0.000 1.246 63 Y CB 0.950 39.408 38.460 -0.003 0.000 1.426 63 Y HN 0.437 nan 8.280 nan 0.000 0.559 64 L N 0.576 121.905 121.223 0.176 0.000 2.612 64 L HA 0.348 4.688 4.340 0.000 0.000 0.256 64 L C -1.441 175.442 176.870 0.021 0.000 0.949 64 L CA -0.490 54.395 54.840 0.074 0.000 0.867 64 L CB 2.171 44.257 42.059 0.044 0.000 1.417 64 L HN 0.624 nan 8.230 nan 0.000 0.414 65 N N -0.757 117.933 118.700 -0.016 0.000 2.831 65 N HA 0.525 5.265 4.740 0.000 0.000 0.276 65 N C -1.544 173.899 175.510 -0.112 0.000 1.416 65 N CA -1.041 51.975 53.050 -0.056 0.000 0.799 65 N CB 0.692 39.161 38.487 -0.031 0.000 1.554 65 N HN 0.491 nan 8.380 nan 0.000 0.541 66 Q N 0.132 119.857 119.800 -0.125 0.000 2.873 66 Q HA 0.073 4.413 4.340 0.000 0.000 0.385 66 Q C 0.743 176.600 176.000 -0.238 0.000 1.117 66 Q CA 1.631 57.324 55.803 -0.183 0.000 1.167 66 Q CB -0.228 28.444 28.738 -0.110 0.000 1.105 66 Q HN 0.952 nan 8.270 nan 0.000 0.444 67 G N 2.639 111.145 108.800 -0.489 0.000 2.176 67 G HA2 -0.255 3.705 3.960 0.000 0.000 0.253 67 G HA3 -0.255 3.705 3.960 0.000 0.000 0.253 67 G C -0.284 174.317 174.900 -0.498 0.000 0.979 67 G CA 0.249 45.016 45.100 -0.555 0.000 0.641 67 G HN 0.650 nan 8.290 nan 0.000 0.530 68 D N -0.944 119.214 120.400 -0.404 0.000 2.451 68 D HA 0.678 5.318 4.640 0.000 0.000 0.259 68 D C -0.034 176.164 176.300 -0.171 0.000 1.201 68 D CA 0.036 53.974 54.000 -0.105 0.000 1.028 68 D CB 0.498 41.299 40.800 0.002 0.000 1.095 68 D HN 0.101 nan 8.370 nan 0.000 0.539 69 F N 0.446 120.439 119.950 0.071 0.000 2.477 69 F HA 0.425 4.952 4.527 0.000 0.000 0.335 69 F C -0.077 175.779 175.800 0.092 0.000 1.130 69 F CA -0.856 57.230 58.000 0.144 0.000 0.948 69 F CB 0.912 40.005 39.000 0.155 0.000 1.154 69 F HN 0.007 nan 8.300 nan 0.000 0.439 70 I N 2.120 122.830 120.570 0.234 0.000 2.713 70 I HA 0.423 4.593 4.170 0.000 0.000 0.300 70 I C 0.897 177.110 176.117 0.161 0.000 1.009 70 I CA -0.722 60.646 61.300 0.113 0.000 1.305 70 I CB 0.926 38.898 38.000 -0.046 0.000 1.430 70 I HN 0.806 nan 8.210 nan 0.000 0.546 71 G N 4.106 112.958 108.800 0.086 0.000 2.220 71 G HA2 -0.212 3.749 3.960 0.000 0.000 0.248 71 G HA3 -0.212 3.749 3.960 0.000 0.000 0.248 71 G C 0.517 175.556 174.900 0.233 0.000 0.791 71 G CA 0.594 45.766 45.100 0.120 0.000 1.197 71 G HN 0.893 nan 8.290 nan 0.000 0.336 72 E N 0.977 121.299 120.200 0.203 0.000 2.606 72 E HA 0.057 4.407 4.350 0.000 0.000 0.224 72 E C 1.754 178.461 176.600 0.178 0.000 0.930 72 E CA -0.354 56.155 56.400 0.181 0.000 1.125 72 E CB -0.275 29.522 29.700 0.161 0.000 1.123 72 E HN 0.436 nan 8.360 nan 0.000 0.522 73 L N 1.775 123.114 121.223 0.193 0.000 2.700 73 L HA 0.162 4.502 4.340 0.000 0.000 0.240 73 L C 1.728 178.714 176.870 0.194 0.000 1.162 73 L CA 1.285 56.244 54.840 0.199 0.000 0.874 73 L CB -0.173 41.966 42.059 0.133 0.000 1.001 73 L HN 0.331 nan 8.230 nan 0.000 0.447 74 G N -1.785 107.143 108.800 0.213 0.000 2.692 74 G HA2 -0.112 3.848 3.960 0.000 0.000 0.209 74 G HA3 -0.112 3.848 3.960 0.000 0.000 0.209 74 G C 1.346 176.284 174.900 0.063 0.000 1.166 74 G CA 0.288 45.535 45.100 0.246 0.000 0.844 74 G HN 0.207 nan 8.290 nan 0.000 0.596 75 L N 0.109 121.099 121.223 -0.388 0.000 2.349 75 L HA -0.263 4.078 4.340 0.000 0.000 0.224 75 L C 2.031 178.422 176.870 -0.799 0.000 1.102 75 L CA 2.052 56.222 54.840 -1.117 0.000 0.833 75 L CB -0.546 40.743 42.059 -1.283 0.000 0.903 75 L HN 0.251 nan 8.230 nan 0.000 0.450 76 F N -1.759 118.121 119.950 -0.116 0.000 2.749 76 F HA 0.307 4.835 4.527 0.000 0.000 0.300 76 F C 1.318 177.102 175.800 -0.026 0.000 1.103 76 F CA 0.323 58.284 58.000 -0.065 0.000 1.342 76 F CB 0.051 39.023 39.000 -0.047 0.000 1.098 76 F HN 0.213 nan 8.300 nan 0.000 0.586 77 E N -0.390 119.874 120.200 0.106 0.000 2.446 77 E HA 0.462 4.812 4.350 0.000 0.000 0.269 77 E C -1.415 175.236 176.600 0.086 0.000 0.977 77 E CA -0.686 55.769 56.400 0.091 0.000 0.854 77 E CB 1.340 31.099 29.700 0.099 0.000 1.545 77 E HN 0.089 nan 8.360 nan 0.000 0.448 78 E N -0.489 119.763 120.200 0.086 0.000 2.256 78 E HA 0.540 4.890 4.350 0.000 0.000 0.268 78 E C -0.775 175.874 176.600 0.082 0.000 0.877 78 E CA -0.347 56.113 56.400 0.100 0.000 0.757 78 E CB 1.845 31.594 29.700 0.083 0.000 1.183 78 E HN 0.789 nan 8.360 nan 0.000 0.418 79 G N 2.460 111.313 108.800 0.087 0.000 2.164 79 G HA2 -0.211 3.750 3.960 0.000 0.000 0.212 79 G HA3 -0.211 3.750 3.960 0.000 0.000 0.212 79 G C -0.124 174.809 174.900 0.054 0.000 1.031 79 G CA -0.510 44.625 45.100 0.057 0.000 0.730 79 G HN 0.312 nan 8.290 nan 0.000 0.501 80 Q N 0.389 120.235 119.800 0.077 0.000 2.261 80 Q HA 0.381 4.721 4.340 0.000 0.000 0.252 80 Q C 0.636 176.658 176.000 0.037 0.000 0.915 80 Q CA -0.004 55.838 55.803 0.065 0.000 0.915 80 Q CB 1.202 30.000 28.738 0.100 0.000 1.204 80 Q HN 0.707 nan 8.270 nan 0.000 0.421 81 E N 1.102 121.308 120.200 0.010 0.000 2.314 81 E HA 0.233 4.583 4.350 0.000 0.000 0.262 81 E C -0.407 176.173 176.600 -0.033 0.000 1.093 81 E CA -0.769 55.619 56.400 -0.020 0.000 0.908 81 E CB 0.769 30.447 29.700 -0.036 0.000 1.091 81 E HN 0.124 nan 8.360 nan 0.000 0.425 82 R N 0.699 121.156 120.500 -0.071 0.000 2.522 82 R HA -0.017 4.323 4.340 0.000 0.000 0.284 82 R C 0.701 176.921 176.300 -0.134 0.000 1.032 82 R CA 0.448 56.490 56.100 -0.097 0.000 1.049 82 R CB 0.265 30.479 30.300 -0.144 0.000 0.956 82 R HN 0.587 nan 8.270 nan 0.000 0.422 83 S N 1.707 117.350 115.700 -0.094 0.000 2.368 83 S HA 0.074 4.544 4.470 0.000 0.000 0.224 83 S C 0.625 175.139 174.600 -0.143 0.000 1.029 83 S CA 0.690 58.840 58.200 -0.083 0.000 0.988 83 S CB -0.019 63.166 63.200 -0.026 0.000 0.838 83 S HN 0.733 nan 8.310 nan 0.000 0.462 84 A N -0.838 121.869 122.820 -0.187 0.000 2.536 84 A HA 0.524 4.844 4.320 0.000 0.000 0.293 84 A C -1.698 175.735 177.584 -0.251 0.000 1.119 84 A CA -0.918 50.984 52.037 -0.226 0.000 0.654 84 A CB -0.040 18.946 19.000 -0.023 0.000 1.291 84 A HN 0.304 nan 8.150 nan 0.000 0.439 85 W N 0.595 121.875 121.300 -0.032 0.000 2.261 85 W HA 0.518 5.178 4.660 0.000 0.000 0.323 85 W C -0.820 175.658 176.519 -0.069 0.000 1.243 85 W CA -0.009 57.292 57.345 -0.072 0.000 1.210 85 W CB 1.560 30.963 29.460 -0.096 0.000 1.149 85 W HN 0.417 nan 8.180 nan 0.000 0.562 86 V N 4.527 124.515 119.914 0.124 0.000 2.447 86 V HA 0.334 4.454 4.120 0.000 0.000 0.292 86 V C -0.132 175.983 176.094 0.034 0.000 1.021 86 V CA -0.937 61.389 62.300 0.043 0.000 0.850 86 V CB 1.595 33.386 31.823 -0.053 0.000 1.005 86 V HN 0.458 nan 8.190 nan 0.000 0.426 87 R N 3.822 124.347 120.500 0.041 0.000 2.393 87 R HA 0.764 5.104 4.340 0.000 0.000 0.315 87 R C 0.172 176.482 176.300 0.017 0.000 0.952 87 R CA -0.398 55.716 56.100 0.024 0.000 0.842 87 R CB 1.642 31.944 30.300 0.003 0.000 1.163 87 R HN 0.825 nan 8.270 nan 0.000 0.450 88 A N 4.180 127.014 122.820 0.024 0.000 2.565 88 A HA -0.026 4.294 4.320 0.000 0.000 0.237 88 A C 0.605 178.178 177.584 -0.018 0.000 1.053 88 A CA 0.356 52.397 52.037 0.006 0.000 0.755 88 A CB 0.341 19.373 19.000 0.054 0.000 0.980 88 A HN 1.005 nan 8.150 nan 0.000 0.506 89 K N 1.388 121.751 120.400 -0.063 0.000 2.564 89 K HA 0.100 4.420 4.320 0.000 0.000 0.204 89 K C 0.560 177.115 176.600 -0.075 0.000 1.073 89 K CA 0.812 57.034 56.287 -0.107 0.000 1.137 89 K CB -0.201 32.161 32.500 -0.230 0.000 1.490 89 K HN 0.696 nan 8.250 nan 0.000 0.466 90 T N 1.451 115.953 114.554 -0.087 0.000 2.748 90 T HA 0.270 4.620 4.350 0.000 0.000 0.304 90 T C -0.051 174.637 174.700 -0.021 0.000 1.041 90 T CA -0.139 61.930 62.100 -0.052 0.000 1.033 90 T CB 0.965 69.799 68.868 -0.058 0.000 0.995 90 T HN 0.499 nan 8.240 nan 0.000 0.536 91 A N 0.245 123.065 122.820 -0.001 0.000 2.445 91 A HA 0.498 4.818 4.320 0.000 0.000 0.242 91 A C 0.663 178.261 177.584 0.022 0.000 1.075 91 A CA -0.611 51.444 52.037 0.030 0.000 0.777 91 A CB -0.741 18.279 19.000 0.033 0.000 1.013 91 A HN 1.157 nan 8.150 nan 0.000 0.493 92 C N 0.337 119.664 119.300 0.046 0.000 3.332 92 C HA 0.869 5.329 4.460 0.000 0.000 0.329 92 C C -0.754 174.268 174.990 0.053 0.000 1.434 92 C CA -0.646 58.384 59.018 0.019 0.000 1.314 92 C CB 1.151 28.877 27.740 -0.023 0.000 1.664 92 C HN 1.021 nan 8.230 nan 0.000 0.457 93 E N 0.488 120.701 120.200 0.023 0.000 2.182 93 E HA 0.609 4.959 4.350 0.000 0.000 0.258 93 E C -1.655 174.945 176.600 -0.001 0.000 0.879 93 E CA -0.559 55.871 56.400 0.052 0.000 0.754 93 E CB 1.699 31.429 29.700 0.050 0.000 1.162 93 E HN 0.532 nan 8.360 nan 0.000 0.419 94 V N 3.249 123.155 119.914 -0.013 0.000 2.277 94 V HA 0.473 4.594 4.120 0.000 0.000 0.269 94 V C 0.481 176.550 176.094 -0.042 0.000 1.036 94 V CA -0.415 61.856 62.300 -0.048 0.000 0.821 94 V CB 0.471 32.210 31.823 -0.141 0.000 1.052 94 V HN 0.848 nan 8.190 nan 0.000 0.462 95 A N 5.142 127.923 122.820 -0.065 0.000 2.313 95 A HA 0.817 5.138 4.320 0.000 0.000 0.261 95 A C 0.221 177.651 177.584 -0.256 0.000 1.090 95 A CA -0.270 51.645 52.037 -0.203 0.000 0.807 95 A CB 0.567 19.459 19.000 -0.180 0.000 1.055 95 A HN 0.947 nan 8.150 nan 0.000 0.492 96 E N -1.052 118.906 120.200 -0.404 0.000 2.416 96 E HA 0.558 4.908 4.350 0.000 0.000 0.280 96 E C -1.583 174.789 176.600 -0.380 0.000 1.055 96 E CA -0.754 55.396 56.400 -0.416 0.000 0.825 96 E CB 0.955 30.301 29.700 -0.591 0.000 1.312 96 E HN 0.762 nan 8.360 nan 0.000 0.452 97 I N -1.878 118.499 120.570 -0.322 0.000 2.828 97 I HA 0.530 4.701 4.170 0.000 0.000 0.302 97 I C -0.502 175.582 176.117 -0.054 0.000 1.101 97 I CA -0.866 60.330 61.300 -0.173 0.000 1.031 97 I CB 2.147 40.007 38.000 -0.234 0.000 1.231 97 I HN 0.427 nan 8.210 nan 0.000 0.427 98 S N 3.030 118.745 115.700 0.025 0.000 2.548 98 S HA 0.218 4.688 4.470 0.000 0.000 0.277 98 S C 0.745 175.460 174.600 0.193 0.000 1.315 98 S CA -0.342 57.891 58.200 0.055 0.000 1.050 98 S CB 0.134 63.359 63.200 0.043 0.000 0.918 98 S HN 0.569 nan 8.310 nan 0.000 0.497 99 Y N 2.689 123.008 120.300 0.032 0.000 1.997 99 Y HA -0.296 4.255 4.550 0.000 0.000 0.265 99 Y C 2.211 178.177 175.900 0.110 0.000 1.193 99 Y CA 1.582 59.723 58.100 0.069 0.000 1.106 99 Y CB -0.828 37.654 38.460 0.036 0.000 0.940 99 Y HN 0.693 nan 8.280 nan 0.000 0.494 100 K N -0.208 120.352 120.400 0.268 0.000 2.059 100 K HA -0.267 4.053 4.320 0.000 0.000 0.212 100 K C 2.196 178.884 176.600 0.146 0.000 1.050 100 K CA 2.047 58.430 56.287 0.161 0.000 0.927 100 K CB -0.300 32.271 32.500 0.119 0.000 0.714 100 K HN 0.235 nan 8.250 nan 0.000 0.447 101 K N 0.074 120.571 120.400 0.161 0.000 2.217 101 K HA -0.112 4.208 4.320 0.000 0.000 0.202 101 K C 1.977 178.703 176.600 0.211 0.000 1.051 101 K CA 0.563 56.943 56.287 0.154 0.000 0.952 101 K CB -0.049 32.529 32.500 0.129 0.000 0.736 101 K HN -0.007 nan 8.250 nan 0.000 0.453 102 F N 2.353 122.339 119.950 0.059 0.000 2.075 102 F HA -0.149 4.378 4.527 0.000 0.000 0.297 102 F C 1.978 177.790 175.800 0.021 0.000 1.113 102 F CA 1.478 59.510 58.000 0.053 0.000 1.218 102 F CB -0.318 38.713 39.000 0.052 0.000 0.984 102 F HN -0.049 nan 8.300 nan 0.000 0.472 103 R N -0.016 120.505 120.500 0.035 0.000 2.094 103 R HA -0.233 4.107 4.340 0.000 0.000 0.239 103 R C 2.217 178.495 176.300 -0.037 0.000 1.137 103 R CA 2.178 58.223 56.100 -0.091 0.000 0.943 103 R CB -0.794 29.486 30.300 -0.034 0.000 0.850 103 R HN 0.451 nan 8.270 nan 0.000 0.433 104 Q N 0.194 120.018 119.800 0.040 0.000 2.096 104 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 104 Q C 2.100 178.173 176.000 0.122 0.000 0.982 104 Q CA 1.155 57.002 55.803 0.074 0.000 0.850 104 Q CB -0.155 28.640 28.738 0.094 0.000 0.901 104 Q HN 0.163 nan 8.270 nan 0.000 0.422 105 L N 0.613 121.919 121.223 0.137 0.000 1.994 105 L HA -0.184 4.156 4.340 0.000 0.000 0.208 105 L C 2.209 179.282 176.870 0.339 0.000 1.071 105 L CA 1.554 56.556 54.840 0.270 0.000 0.745 105 L CB -0.888 41.147 42.059 -0.039 0.000 0.892 105 L HN 0.258 nan 8.230 nan 0.000 0.431 106 I N -0.682 119.877 120.570 -0.019 0.000 2.181 106 I HA -0.395 3.775 4.170 0.000 0.000 0.247 106 I C 2.535 178.645 176.117 -0.011 0.000 1.081 106 I CA 1.259 62.492 61.300 -0.111 0.000 1.340 106 I CB -0.236 37.584 38.000 -0.301 0.000 1.036 106 I HN 0.441 nan 8.210 nan 0.000 0.417 107 Q N -0.198 119.606 119.800 0.006 0.000 2.172 107 Q HA -0.078 4.263 4.340 0.000 0.000 0.200 107 Q C 2.280 178.265 176.000 -0.024 0.000 0.964 107 Q CA 1.178 56.976 55.803 -0.009 0.000 0.855 107 Q CB -0.283 28.454 28.738 -0.002 0.000 0.918 107 Q HN 0.424 nan 8.270 nan 0.000 0.444 108 V N 1.422 121.343 119.914 0.012 0.000 3.380 108 V HA -0.033 4.087 4.120 0.000 0.000 0.268 108 V C 0.440 176.265 176.094 -0.449 0.000 1.168 108 V CA 0.615 62.830 62.300 -0.141 0.000 1.156 108 V CB -0.523 31.294 31.823 -0.011 0.000 0.785 108 V HN 0.319 nan 8.190 nan 0.000 0.487 109 N N -0.099 118.409 118.700 -0.321 0.000 3.127 109 N HA 0.114 4.854 4.740 0.000 0.000 0.239 109 N C -2.720 172.760 175.510 -0.051 0.000 1.200 109 N CA -0.765 52.088 53.050 -0.327 0.000 0.924 109 N CB 1.735 39.810 38.487 -0.686 0.000 1.583 109 N HN -0.104 nan 8.380 nan 0.000 0.645 110 P HA 0.232 nan 4.420 nan 0.000 0.261 110 P C -0.171 177.105 177.300 -0.041 0.000 1.268 110 P CA 0.233 63.304 63.100 -0.048 0.000 0.833 110 P CB 0.578 32.242 31.700 -0.059 0.000 1.231 111 D N 0.402 120.787 120.400 -0.025 0.000 2.338 111 D HA 0.038 4.678 4.640 0.000 0.000 0.239 111 D C 1.669 177.967 176.300 -0.002 0.000 1.095 111 D CA 0.329 54.318 54.000 -0.017 0.000 0.888 111 D CB -0.023 40.768 40.800 -0.015 0.000 0.899 111 D HN 0.392 nan 8.370 nan 0.000 0.525 112 I N -2.683 117.886 120.570 -0.001 0.000 3.339 112 I HA 0.049 4.219 4.170 0.000 0.000 0.285 112 I C 1.985 178.024 176.117 -0.130 0.000 1.201 112 I CA -0.034 61.243 61.300 -0.039 0.000 1.434 112 I CB -0.103 37.884 38.000 -0.021 0.000 1.152 112 I HN -0.155 nan 8.210 nan 0.000 0.443 113 L N 1.145 122.282 121.223 -0.144 0.000 2.131 113 L HA -0.087 4.254 4.340 0.000 0.000 0.210 113 L C 2.378 179.192 176.870 -0.095 0.000 1.092 113 L CA 1.818 56.561 54.840 -0.161 0.000 0.759 113 L CB -0.496 41.462 42.059 -0.168 0.000 0.903 113 L HN 0.315 nan 8.230 nan 0.000 0.435 114 M N 0.016 119.571 119.600 -0.076 0.000 2.059 114 M HA -0.195 4.285 4.480 0.000 0.000 0.259 114 M C 2.550 178.815 176.300 -0.058 0.000 1.072 114 M CA 1.891 57.158 55.300 -0.055 0.000 1.117 114 M CB -0.434 32.143 32.600 -0.037 0.000 1.320 114 M HN 0.220 nan 8.290 nan 0.000 0.408 115 R N -0.706 119.757 120.500 -0.062 0.000 2.120 115 R HA -0.149 4.191 4.340 0.000 0.000 0.234 115 R C 2.031 178.253 176.300 -0.131 0.000 1.123 115 R CA 1.323 57.394 56.100 -0.049 0.000 0.975 115 R CB -0.420 29.883 30.300 0.005 0.000 0.866 115 R HN 0.371 nan 8.270 nan 0.000 0.446 116 L N -0.020 121.046 121.223 -0.263 0.000 1.988 116 L HA -0.148 4.192 4.340 0.000 0.000 0.207 116 L C 2.008 178.807 176.870 -0.118 0.000 1.071 116 L CA 1.889 56.517 54.840 -0.354 0.000 0.744 116 L CB -0.508 41.386 42.059 -0.276 0.000 0.893 116 L HN 0.062 nan 8.230 nan 0.000 0.433 117 S N -0.129 115.530 115.700 -0.068 0.000 2.423 117 S HA -0.302 4.169 4.470 0.000 0.000 0.238 117 S C 2.048 176.625 174.600 -0.040 0.000 1.028 117 S CA 1.149 59.315 58.200 -0.056 0.000 1.000 117 S CB -0.771 62.386 63.200 -0.073 0.000 0.797 117 S HN 0.641 nan 8.310 nan 0.000 0.487 118 A N 1.484 124.287 122.820 -0.029 0.000 1.858 118 A HA -0.205 4.115 4.320 0.000 0.000 0.216 118 A C 2.194 179.787 177.584 0.014 0.000 1.190 118 A CA 1.543 53.578 52.037 -0.004 0.000 0.617 118 A CB -0.653 18.355 19.000 0.013 0.000 0.827 118 A HN 0.562 nan 8.150 nan 0.000 0.443 119 Q N -0.930 118.887 119.800 0.029 0.000 2.020 119 Q HA -0.088 4.252 4.340 0.000 0.000 0.202 119 Q C 2.186 178.211 176.000 0.041 0.000 0.982 119 Q CA 1.558 57.396 55.803 0.059 0.000 0.838 119 Q CB -0.307 28.499 28.738 0.113 0.000 0.899 119 Q HN 0.667 nan 8.270 nan 0.000 0.423 120 M N -0.132 119.485 119.600 0.027 0.000 2.435 120 M HA -0.134 4.346 4.480 0.000 0.000 0.262 120 M C 1.955 178.252 176.300 -0.004 0.000 1.065 120 M CA 1.045 56.357 55.300 0.020 0.000 1.076 120 M CB -0.187 32.419 32.600 0.009 0.000 1.403 120 M HN 0.237 nan 8.290 nan 0.000 0.454 121 A N -0.288 122.527 122.820 -0.009 0.000 1.924 121 A HA -0.004 4.316 4.320 0.000 0.000 0.211 121 A C 2.110 179.694 177.584 -0.001 0.000 1.198 121 A CA 0.689 52.718 52.037 -0.015 0.000 0.657 121 A CB -0.226 18.761 19.000 -0.022 0.000 0.852 121 A HN 0.258 nan 8.150 nan 0.000 0.454 122 R N 0.310 120.816 120.500 0.010 0.000 2.090 122 R HA 0.059 4.400 4.340 0.000 0.000 0.228 122 R C 2.136 178.446 176.300 0.017 0.000 1.110 122 R CA 1.384 57.492 56.100 0.015 0.000 0.973 122 R CB -0.428 29.886 30.300 0.023 0.000 0.869 122 R HN 0.524 nan 8.270 nan 0.000 0.440 123 R N -0.313 120.201 120.500 0.023 0.000 2.159 123 R HA -0.107 4.234 4.340 0.000 0.000 0.237 123 R C 2.056 178.364 176.300 0.013 0.000 1.131 123 R CA 1.269 57.382 56.100 0.023 0.000 0.982 123 R CB -0.390 29.931 30.300 0.034 0.000 0.868 123 R HN 0.250 nan 8.270 nan 0.000 0.453 124 L N 0.540 121.767 121.223 0.008 0.000 2.341 124 L HA -0.081 4.259 4.340 0.000 0.000 0.214 124 L C 2.535 179.406 176.870 0.002 0.000 1.115 124 L CA 0.637 55.479 54.840 0.002 0.000 0.820 124 L CB -0.073 41.984 42.059 -0.004 0.000 0.944 124 L HN 0.280 nan 8.230 nan 0.000 0.452 125 Q N -0.115 119.688 119.800 0.004 0.000 2.016 125 Q HA -0.161 4.179 4.340 0.000 0.000 0.200 125 Q C 2.089 178.094 176.000 0.007 0.000 0.978 125 Q CA 2.206 58.013 55.803 0.006 0.000 0.833 125 Q CB -0.047 28.695 28.738 0.007 0.000 0.895 125 Q HN 0.424 nan 8.270 nan 0.000 0.427 126 V N 0.839 120.757 119.914 0.006 0.000 2.252 126 V HA -0.277 3.843 4.120 0.000 0.000 0.249 126 V C 2.444 178.535 176.094 -0.004 0.000 1.056 126 V CA 2.355 64.656 62.300 0.002 0.000 1.022 126 V CB -1.353 30.471 31.823 0.002 0.000 0.641 126 V HN 0.383 nan 8.190 nan 0.000 0.445 127 T N -0.340 114.211 114.554 -0.004 0.000 2.833 127 T HA -0.150 4.200 4.350 0.000 0.000 0.269 127 T C 2.081 176.774 174.700 -0.011 0.000 1.054 127 T CA 1.718 63.813 62.100 -0.009 0.000 1.135 127 T CB -0.259 68.605 68.868 -0.005 0.000 0.869 127 T HN 0.487 nan 8.240 nan 0.000 0.466 128 S N 0.722 116.420 115.700 -0.004 0.000 2.428 128 S HA -0.041 4.429 4.470 0.000 0.000 0.230 128 S C 1.993 176.595 174.600 0.004 0.000 1.014 128 S CA 0.626 58.826 58.200 -0.001 0.000 0.957 128 S CB -0.127 63.078 63.200 0.008 0.000 0.784 128 S HN 0.587 nan 8.310 nan 0.000 0.499 129 E N 1.211 121.415 120.200 0.007 0.000 2.072 129 E HA -0.179 4.172 4.350 0.000 0.000 0.191 129 E C 1.906 178.503 176.600 -0.005 0.000 0.985 129 E CA 1.023 57.432 56.400 0.015 0.000 0.801 129 E CB 0.024 29.733 29.700 0.015 0.000 0.750 129 E HN 0.166 nan 8.360 nan 0.000 0.452 130 K N -0.094 120.294 120.400 -0.020 0.000 2.063 130 K HA -0.135 4.185 4.320 0.000 0.000 0.208 130 K C 1.932 178.495 176.600 -0.060 0.000 1.048 130 K CA 1.188 57.453 56.287 -0.037 0.000 0.928 130 K CB -0.312 32.165 32.500 -0.038 0.000 0.713 130 K HN 0.012 nan 8.250 nan 0.000 0.442 131 V N 0.177 120.053 119.914 -0.064 0.000 2.332 131 V HA -0.241 3.880 4.120 0.000 0.000 0.248 131 V C 2.184 178.166 176.094 -0.187 0.000 1.055 131 V CA 2.168 64.404 62.300 -0.107 0.000 1.038 131 V CB -1.077 30.693 31.823 -0.089 0.000 0.651 131 V HN 0.567 nan 8.190 nan 0.000 0.450 132 G N 0.506 109.226 108.800 -0.134 0.000 2.545 132 G HA2 -0.326 3.634 3.960 0.000 0.000 0.217 132 G HA3 -0.326 3.634 3.960 0.000 0.000 0.217 132 G C 1.353 176.149 174.900 -0.174 0.000 1.218 132 G CA 1.168 46.177 45.100 -0.152 0.000 0.787 132 G HN 0.545 nan 8.290 nan 0.000 0.571 133 N N 0.656 119.322 118.700 -0.058 0.000 2.192 133 N HA -0.067 4.674 4.740 0.000 0.000 0.188 133 N C 1.970 177.434 175.510 -0.076 0.000 1.013 133 N CA 0.750 53.780 53.050 -0.033 0.000 0.863 133 N CB -0.323 38.156 38.487 -0.015 0.000 0.990 133 N HN 0.368 nan 8.380 nan 0.000 0.430 134 L N -0.963 120.187 121.223 -0.122 0.000 2.611 134 L HA 0.305 4.645 4.340 0.000 0.000 0.229 134 L C 1.515 178.284 176.870 -0.170 0.000 1.137 134 L CA -0.010 54.762 54.840 -0.113 0.000 0.901 134 L CB 0.088 42.091 42.059 -0.094 0.000 1.098 134 L HN 0.076 nan 8.230 nan 0.000 0.456 135 A N -1.191 121.446 122.820 -0.304 0.000 2.009 135 A HA 0.221 4.541 4.320 0.000 0.000 0.197 135 A C 1.463 178.825 177.584 -0.370 0.000 1.471 135 A CA 0.119 51.906 52.037 -0.417 0.000 0.973 135 A CB 0.031 18.609 19.000 -0.703 0.000 1.020 135 A HN 0.194 nan 8.150 nan 0.000 0.476 136 F N -0.185 119.764 119.950 -0.001 0.000 2.656 136 F HA 0.419 4.946 4.527 0.000 0.000 0.291 136 F C 0.534 176.334 175.800 -0.000 0.000 1.122 136 F CA -0.603 57.397 58.000 -0.001 0.000 1.427 136 F CB -0.248 38.751 39.000 -0.001 0.000 1.125 136 F HN 0.003 nan 8.300 nan 0.000 0.583 137 L N -0.363 120.926 121.223 0.110 0.000 2.578 137 L HA 0.378 4.718 4.340 0.000 0.000 0.259 137 L C -0.346 176.548 176.870 0.040 0.000 1.082 137 L CA -0.727 54.159 54.840 0.077 0.000 0.843 137 L CB 0.606 42.698 42.059 0.055 0.000 1.535 137 L HN -0.038 nan 8.230 nan 0.000 0.510 138 D N -2.306 118.113 120.400 0.031 0.000 2.493 138 D HA 0.267 4.907 4.640 0.000 0.000 0.239 138 D C 0.558 176.865 176.300 0.013 0.000 1.049 138 D CA -0.700 53.312 54.000 0.018 0.000 1.008 138 D CB 0.975 41.788 40.800 0.021 0.000 1.398 138 D HN 0.195 nan 8.370 nan 0.000 0.513 139 V N 0.757 120.675 119.914 0.006 0.000 2.317 139 V HA -0.297 3.823 4.120 0.000 0.000 0.251 139 V C 1.637 177.736 176.094 0.008 0.000 1.065 139 V CA 3.096 65.398 62.300 0.004 0.000 1.049 139 V CB -0.916 30.907 31.823 0.001 0.000 0.651 139 V HN 0.784 nan 8.190 nan 0.000 0.450 140 T N 0.120 114.681 114.554 0.011 0.000 2.684 140 T HA -0.103 4.247 4.350 0.000 0.000 0.267 140 T C 1.800 176.510 174.700 0.018 0.000 1.036 140 T CA 1.531 63.639 62.100 0.014 0.000 1.148 140 T CB -1.075 67.802 68.868 0.015 0.000 0.863 140 T HN 0.688 nan 8.240 nan 0.000 0.436 141 G N 1.808 110.620 108.800 0.021 0.000 2.480 141 G HA2 -0.253 3.707 3.960 0.000 0.000 0.216 141 G HA3 -0.253 3.707 3.960 0.000 0.000 0.216 141 G C 1.713 176.626 174.900 0.023 0.000 1.200 141 G CA 0.663 45.779 45.100 0.026 0.000 0.782 141 G HN 0.435 nan 8.290 nan 0.000 0.554 142 R N 0.055 120.565 120.500 0.016 0.000 2.094 142 R HA -0.046 4.295 4.340 0.000 0.000 0.239 142 R C 2.636 178.942 176.300 0.009 0.000 1.137 142 R CA 1.473 57.578 56.100 0.009 0.000 0.943 142 R CB -0.571 29.727 30.300 -0.003 0.000 0.850 142 R HN 0.386 nan 8.270 nan 0.000 0.433 143 I N 0.795 121.370 120.570 0.009 0.000 2.118 143 I HA -0.324 3.846 4.170 0.000 0.000 0.241 143 I C 2.722 178.850 176.117 0.019 0.000 1.070 143 I CA 1.509 62.816 61.300 0.011 0.000 1.327 143 I CB -0.646 37.359 38.000 0.010 0.000 1.034 143 I HN 0.254 nan 8.210 nan 0.000 0.405 144 A N 0.296 123.130 122.820 0.024 0.000 1.883 144 A HA -0.248 4.072 4.320 0.000 0.000 0.217 144 A C 2.277 179.885 177.584 0.040 0.000 1.186 144 A CA 1.551 53.608 52.037 0.033 0.000 0.624 144 A CB -0.559 18.461 19.000 0.034 0.000 0.822 144 A HN 0.440 nan 8.150 nan 0.000 0.444 145 Q N -0.505 119.315 119.800 0.034 0.000 2.050 145 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 145 Q C 2.238 178.258 176.000 0.034 0.000 0.980 145 Q CA 2.091 57.915 55.803 0.035 0.000 0.840 145 Q CB -1.315 27.440 28.738 0.028 0.000 0.898 145 Q HN 0.679 nan 8.270 nan 0.000 0.424 146 T N 2.150 116.718 114.554 0.022 0.000 2.720 146 T HA -0.101 4.249 4.350 0.000 0.000 0.268 146 T C 2.118 176.837 174.700 0.032 0.000 1.037 146 T CA 0.875 62.984 62.100 0.016 0.000 1.144 146 T CB -0.290 68.579 68.868 0.001 0.000 0.864 146 T HN 0.135 nan 8.240 nan 0.000 0.444 147 L N 0.398 121.644 121.223 0.038 0.000 2.079 147 L HA -0.102 4.239 4.340 0.000 0.000 0.210 147 L C 2.398 179.312 176.870 0.073 0.000 1.081 147 L CA 0.725 55.592 54.840 0.046 0.000 0.752 147 L CB -0.495 41.586 42.059 0.037 0.000 0.896 147 L HN 0.228 nan 8.230 nan 0.000 0.433 148 L N -0.354 120.926 121.223 0.095 0.000 1.994 148 L HA -0.211 4.129 4.340 0.000 0.000 0.208 148 L C 2.402 179.345 176.870 0.121 0.000 1.071 148 L CA 1.643 56.573 54.840 0.150 0.000 0.745 148 L CB -1.704 40.430 42.059 0.126 0.000 0.892 148 L HN 0.359 nan 8.230 nan 0.000 0.431 149 N N 0.337 119.082 118.700 0.075 0.000 2.021 149 N HA -0.222 4.518 4.740 0.000 0.000 0.198 149 N C 1.939 177.493 175.510 0.074 0.000 1.041 149 N CA 1.378 54.464 53.050 0.059 0.000 0.862 149 N CB -0.609 37.896 38.487 0.030 0.000 1.048 149 N HN 0.311 nan 8.380 nan 0.000 0.427 150 L N 0.603 121.870 121.223 0.072 0.000 2.187 150 L HA -0.096 4.244 4.340 0.000 0.000 0.213 150 L C 2.365 179.284 176.870 0.082 0.000 1.100 150 L CA 0.886 55.777 54.840 0.086 0.000 0.765 150 L CB -0.550 41.559 42.059 0.083 0.000 0.904 150 L HN 0.137 nan 8.230 nan 0.000 0.437 151 A N 0.711 123.586 122.820 0.091 0.000 1.930 151 A HA -0.183 4.137 4.320 0.000 0.000 0.217 151 A C 2.334 179.988 177.584 0.117 0.000 1.175 151 A CA 1.441 53.536 52.037 0.097 0.000 0.627 151 A CB -0.233 18.854 19.000 0.145 0.000 0.815 151 A HN 0.383 nan 8.150 nan 0.000 0.443 152 K N -0.332 120.140 120.400 0.120 0.000 2.148 152 K HA -0.037 4.283 4.320 0.000 0.000 0.204 152 K C 0.865 177.512 176.600 0.078 0.000 1.050 152 K CA 0.399 56.744 56.287 0.097 0.000 0.942 152 K CB -0.116 32.430 32.500 0.077 0.000 0.724 152 K HN 0.358 nan 8.250 nan 0.000 0.446 153 Q N 1.254 121.103 119.800 0.082 0.000 2.283 153 Q HA -0.030 4.310 4.340 0.000 0.000 0.301 153 Q C -1.899 174.138 176.000 0.061 0.000 1.063 153 Q CA -0.757 55.096 55.803 0.084 0.000 0.952 153 Q CB 0.865 29.674 28.738 0.118 0.000 1.166 153 Q HN -0.042 nan 8.270 nan 0.000 0.381 154 P HA -0.159 nan 4.420 nan 0.000 0.220 154 P C 0.288 177.598 177.300 0.017 0.000 1.144 154 P CA 1.010 64.128 63.100 0.029 0.000 0.800 154 P CB 0.339 32.050 31.700 0.019 0.000 0.772 155 D N -0.086 120.322 120.400 0.012 0.000 2.158 155 D HA -0.115 4.525 4.640 0.000 0.000 0.197 155 D C 1.066 177.367 176.300 0.001 0.000 0.995 155 D CA 0.968 54.963 54.000 -0.008 0.000 0.846 155 D CB -0.932 39.856 40.800 -0.020 0.000 0.941 155 D HN 0.126 nan 8.370 nan 0.000 0.456 156 A N 0.367 123.197 122.820 0.017 0.000 2.561 156 A HA 0.218 4.538 4.320 0.000 0.000 0.234 156 A C 0.082 177.675 177.584 0.014 0.000 1.055 156 A CA 0.306 52.352 52.037 0.016 0.000 0.756 156 A CB 0.026 19.044 19.000 0.029 0.000 0.986 156 A HN 0.025 nan 8.150 nan 0.000 0.505 157 M N 1.924 121.529 119.600 0.009 0.000 2.311 157 M HA 0.370 4.850 4.480 0.000 0.000 0.325 157 M C 0.603 176.920 176.300 0.029 0.000 1.061 157 M CA -0.151 55.159 55.300 0.015 0.000 0.957 157 M CB 1.829 34.432 32.600 0.006 0.000 1.646 157 M HN 0.748 nan 8.290 nan 0.000 0.434 158 T N -1.309 113.271 114.554 0.043 0.000 2.860 158 T HA 0.332 4.682 4.350 0.000 0.000 0.299 158 T C -0.441 174.331 174.700 0.120 0.000 1.045 158 T CA -0.400 61.737 62.100 0.061 0.000 1.071 158 T CB 0.544 69.442 68.868 0.049 0.000 0.985 158 T HN 0.731 nan 8.240 nan 0.000 0.537 159 H N 1.756 120.811 119.070 -0.025 0.000 2.759 159 H HA 0.267 4.823 4.556 0.000 0.000 0.354 159 H C -2.037 173.274 175.328 -0.027 0.000 1.074 159 H CA -2.446 53.586 56.048 -0.026 0.000 1.226 159 H CB 2.631 32.372 29.762 -0.035 0.000 1.648 159 H HN 0.435 nan 8.280 nan 0.000 0.529 160 P HA -0.123 nan 4.420 nan 0.000 0.229 160 P C -0.638 176.579 177.300 -0.139 0.000 1.147 160 P CA 1.028 64.021 63.100 -0.178 0.000 0.766 160 P CB 0.126 31.706 31.700 -0.200 0.000 0.775 161 D N -1.443 118.873 120.400 -0.140 0.000 2.752 161 D HA 0.391 5.031 4.640 0.000 0.000 0.242 161 D C 0.133 176.401 176.300 -0.054 0.000 1.295 161 D CA -0.389 53.567 54.000 -0.073 0.000 0.846 161 D CB 0.581 41.339 40.800 -0.070 0.000 1.454 161 D HN 0.142 nan 8.370 nan 0.000 0.535 162 G N 0.855 109.603 108.800 -0.087 0.000 2.663 162 G HA2 -0.025 3.935 3.960 0.000 0.000 0.686 162 G HA3 -0.025 3.935 3.960 0.000 0.000 0.686 162 G C -0.613 174.209 174.900 -0.130 0.000 1.246 162 G CA -1.045 43.923 45.100 -0.219 0.000 0.795 162 G HN 0.316 nan 8.290 nan 0.000 0.627 163 M N 1.394 120.851 119.600 -0.238 0.000 2.217 163 M HA 0.348 4.828 4.480 0.000 0.000 0.352 163 M C 0.641 176.902 176.300 -0.065 0.000 1.376 163 M CA 0.341 55.581 55.300 -0.099 0.000 1.107 163 M CB 1.011 33.563 32.600 -0.080 0.000 1.723 163 M HN 0.642 nan 8.290 nan 0.000 0.461 164 Q N 4.762 124.545 119.800 -0.028 0.000 2.230 164 Q HA 0.766 5.106 4.340 0.000 0.000 0.248 164 Q C -1.273 174.702 176.000 -0.040 0.000 0.915 164 Q CA -0.618 55.148 55.803 -0.062 0.000 0.900 164 Q CB 1.092 29.766 28.738 -0.106 0.000 1.229 164 Q HN 0.796 nan 8.270 nan 0.000 0.439 165 I N -0.849 119.694 120.570 -0.044 0.000 2.752 165 I HA 0.502 4.672 4.170 0.000 0.000 0.295 165 I C -1.502 174.596 176.117 -0.031 0.000 1.219 165 I CA -1.030 60.256 61.300 -0.023 0.000 1.030 165 I CB 2.347 40.346 38.000 -0.001 0.000 1.259 165 I HN 0.441 nan 8.210 nan 0.000 0.423 166 K N 5.899 126.283 120.400 -0.027 0.000 2.540 166 K HA 0.597 4.917 4.320 0.000 0.000 0.218 166 K C -0.997 175.589 176.600 -0.024 0.000 1.017 166 K CA -0.310 55.959 56.287 -0.031 0.000 1.029 166 K CB 1.762 34.242 32.500 -0.034 0.000 1.348 166 K HN 0.592 nan 8.250 nan 0.000 0.508 167 I N -0.372 120.190 120.570 -0.013 0.000 3.617 167 I HA 0.456 4.626 4.170 0.000 0.000 0.283 167 I C -0.586 175.526 176.117 -0.009 0.000 1.160 167 I CA -0.671 60.630 61.300 0.003 0.000 1.084 167 I CB 2.580 40.602 38.000 0.036 0.000 1.365 167 I HN 0.263 nan 8.210 nan 0.000 0.494 168 T N -0.187 114.367 114.554 -0.000 0.000 2.883 168 T HA 0.375 4.725 4.350 0.000 0.000 0.301 168 T C 0.415 175.110 174.700 -0.008 0.000 1.158 168 T CA -0.679 61.413 62.100 -0.014 0.000 1.007 168 T CB 1.353 70.210 68.868 -0.019 0.000 1.186 168 T HN 0.476 nan 8.240 nan 0.000 0.499 169 R N 1.491 121.981 120.500 -0.016 0.000 2.096 169 R HA -0.060 4.280 4.340 0.000 0.000 0.235 169 R C 2.078 178.373 176.300 -0.009 0.000 1.127 169 R CA 1.396 57.489 56.100 -0.012 0.000 0.968 169 R CB -0.983 29.309 30.300 -0.014 0.000 0.861 169 R HN 0.697 nan 8.270 nan 0.000 0.440 170 Q N 1.137 120.930 119.800 -0.011 0.000 2.061 170 Q HA -0.157 4.183 4.340 0.000 0.000 0.204 170 Q C 1.853 177.850 176.000 -0.005 0.000 0.984 170 Q CA 1.869 57.665 55.803 -0.012 0.000 0.846 170 Q CB 0.064 28.793 28.738 -0.016 0.000 0.902 170 Q HN 0.468 nan 8.270 nan 0.000 0.421 171 E N -0.141 120.062 120.200 0.005 0.000 2.110 171 E HA -0.177 4.174 4.350 0.000 0.000 0.193 171 E C 2.050 178.659 176.600 0.016 0.000 0.988 171 E CA 1.185 57.599 56.400 0.022 0.000 0.804 171 E CB -0.098 29.634 29.700 0.054 0.000 0.745 171 E HN 0.484 nan 8.360 nan 0.000 0.458 172 I N 0.860 121.436 120.570 0.010 0.000 2.179 172 I HA -0.166 4.004 4.170 0.000 0.000 0.242 172 I C 2.619 178.732 176.117 -0.007 0.000 1.088 172 I CA 1.162 62.464 61.300 0.003 0.000 1.357 172 I CB -0.665 37.337 38.000 0.003 0.000 1.051 172 I HN 0.137 nan 8.210 nan 0.000 0.409 173 G N -0.030 108.765 108.800 -0.007 0.000 2.450 173 G HA2 -0.313 3.647 3.960 0.000 0.000 0.220 173 G HA3 -0.313 3.647 3.960 0.000 0.000 0.220 173 G C 1.595 176.486 174.900 -0.015 0.000 1.130 173 G CA 0.698 45.792 45.100 -0.011 0.000 0.760 173 G HN 0.425 nan 8.290 nan 0.000 0.557 174 Q N -0.504 119.287 119.800 -0.015 0.000 2.172 174 Q HA 0.097 4.437 4.340 0.000 0.000 0.200 174 Q C 2.428 178.411 176.000 -0.029 0.000 0.964 174 Q CA 0.662 56.453 55.803 -0.018 0.000 0.855 174 Q CB -0.098 28.633 28.738 -0.012 0.000 0.918 174 Q HN 0.586 nan 8.270 nan 0.000 0.444 175 I N -0.735 119.813 120.570 -0.037 0.000 2.480 175 I HA -0.143 4.028 4.170 0.000 0.000 0.251 175 I C 1.838 177.927 176.117 -0.047 0.000 1.124 175 I CA 0.360 61.622 61.300 -0.063 0.000 1.444 175 I CB 0.234 38.184 38.000 -0.084 0.000 1.098 175 I HN 0.030 nan 8.210 nan 0.000 0.428 176 V N 0.769 120.664 119.914 -0.032 0.000 2.951 176 V HA 0.101 4.221 4.120 0.000 0.000 0.255 176 V C 1.235 177.316 176.094 -0.023 0.000 1.088 176 V CA 1.033 63.319 62.300 -0.024 0.000 1.109 176 V CB -0.729 31.086 31.823 -0.015 0.000 0.724 176 V HN 0.689 nan 8.190 nan 0.000 0.471 177 G N 1.239 110.026 108.800 -0.022 0.000 2.385 177 G HA2 -0.208 3.752 3.960 0.000 0.000 0.294 177 G HA3 -0.208 3.752 3.960 0.000 0.000 0.294 177 G C -0.127 174.763 174.900 -0.016 0.000 1.070 177 G CA 0.133 45.221 45.100 -0.020 0.000 1.172 177 G HN 1.272 nan 8.290 nan 0.000 0.516 178 C N -1.358 117.934 119.300 -0.014 0.000 3.283 178 C HA 0.816 5.276 4.460 0.000 0.000 0.359 178 C C 0.481 175.465 174.990 -0.011 0.000 1.160 178 C CA -0.376 58.635 59.018 -0.011 0.000 1.232 178 C CB 1.188 28.922 27.740 -0.009 0.000 1.571 178 C HN 1.945 nan 8.230 nan 0.000 0.522 179 S N 1.089 116.783 115.700 -0.010 0.000 2.546 179 S HA 0.220 4.690 4.470 0.000 0.000 0.290 179 S C 1.122 175.716 174.600 -0.010 0.000 1.290 179 S CA 0.217 58.410 58.200 -0.011 0.000 1.069 179 S CB 0.518 63.712 63.200 -0.009 0.000 0.846 179 S HN 1.374 nan 8.310 nan 0.000 0.495 180 R N 2.195 122.688 120.500 -0.011 0.000 2.371 180 R HA -0.158 4.182 4.340 0.000 0.000 0.226 180 R C 1.208 177.502 176.300 -0.010 0.000 1.132 180 R CA 1.582 57.675 56.100 -0.011 0.000 1.027 180 R CB -0.871 29.421 30.300 -0.013 0.000 0.848 180 R HN 0.812 nan 8.270 nan 0.000 0.479 181 E N 0.332 120.527 120.200 -0.009 0.000 2.028 181 E HA -0.108 4.242 4.350 0.000 0.000 0.190 181 E C 1.523 178.120 176.600 -0.005 0.000 0.984 181 E CA 1.609 58.004 56.400 -0.007 0.000 0.800 181 E CB -0.664 29.032 29.700 -0.007 0.000 0.758 181 E HN 0.317 nan 8.360 nan 0.000 0.448 182 T N 1.791 116.342 114.554 -0.005 0.000 2.849 182 T HA -0.078 4.272 4.350 0.000 0.000 0.270 182 T C 2.121 176.820 174.700 -0.002 0.000 1.066 182 T CA 0.930 63.029 62.100 -0.003 0.000 1.130 182 T CB -0.153 68.714 68.868 -0.003 0.000 0.864 182 T HN -0.030 nan 8.240 nan 0.000 0.481 183 V N 1.203 121.114 119.914 -0.004 0.000 2.270 183 V HA -0.074 4.047 4.120 0.000 0.000 0.245 183 V C 2.858 178.950 176.094 -0.003 0.000 1.043 183 V CA 1.944 64.242 62.300 -0.003 0.000 1.014 183 V CB -1.395 30.425 31.823 -0.005 0.000 0.645 183 V HN 0.545 nan 8.190 nan 0.000 0.447 184 G N 1.387 110.184 108.800 -0.005 0.000 2.529 184 G HA2 -0.306 3.655 3.960 0.000 0.000 0.219 184 G HA3 -0.306 3.655 3.960 0.000 0.000 0.219 184 G C 1.585 176.484 174.900 -0.002 0.000 1.177 184 G CA 1.261 46.358 45.100 -0.005 0.000 0.773 184 G HN 0.598 nan 8.290 nan 0.000 0.573 185 R N 0.019 120.519 120.500 -0.001 0.000 2.115 185 R HA 0.179 4.519 4.340 0.000 0.000 0.226 185 R C 2.438 178.740 176.300 0.003 0.000 1.100 185 R CA 1.052 57.152 56.100 0.001 0.000 0.980 185 R CB -0.473 29.827 30.300 0.001 0.000 0.875 185 R HN 0.414 nan 8.270 nan 0.000 0.445 186 I N 0.786 121.358 120.570 0.004 0.000 2.333 186 I HA -0.166 4.004 4.170 0.000 0.000 0.246 186 I C 1.891 178.012 176.117 0.007 0.000 1.106 186 I CA 0.501 61.805 61.300 0.006 0.000 1.411 186 I CB -0.045 37.959 38.000 0.006 0.000 1.082 186 I HN 0.043 nan 8.210 nan 0.000 0.420 187 L N 0.974 122.200 121.223 0.005 0.000 2.265 187 L HA -0.177 4.163 4.340 0.000 0.000 0.215 187 L C 2.315 179.190 176.870 0.007 0.000 1.117 187 L CA 1.689 56.532 54.840 0.006 0.000 0.782 187 L CB -0.741 41.319 42.059 0.002 0.000 0.914 187 L HN 0.136 nan 8.230 nan 0.000 0.441 188 K N -1.130 119.274 120.400 0.007 0.000 2.076 188 K HA -0.154 4.166 4.320 0.000 0.000 0.204 188 K C 2.169 178.774 176.600 0.009 0.000 1.051 188 K CA 1.113 57.405 56.287 0.008 0.000 0.949 188 K CB -0.027 32.476 32.500 0.006 0.000 0.726 188 K HN 0.199 nan 8.250 nan 0.000 0.443 189 M N 1.103 120.709 119.600 0.009 0.000 2.065 189 M HA -0.145 4.336 4.480 0.000 0.000 0.259 189 M C 1.609 177.916 176.300 0.012 0.000 1.069 189 M CA 1.616 56.922 55.300 0.010 0.000 1.110 189 M CB -0.023 32.583 32.600 0.010 0.000 1.328 189 M HN 0.122 nan 8.290 nan 0.000 0.405 190 L N -0.671 120.559 121.223 0.013 0.000 2.549 190 L HA -0.096 4.244 4.340 0.000 0.000 0.229 190 L C 2.085 178.964 176.870 0.015 0.000 1.158 190 L CA 0.778 55.628 54.840 0.016 0.000 0.842 190 L CB -1.017 41.052 42.059 0.017 0.000 0.952 190 L HN 0.517 nan 8.230 nan 0.000 0.452 191 E N 0.588 120.797 120.200 0.014 0.000 2.166 191 E HA -0.107 4.243 4.350 0.000 0.000 0.192 191 E C 0.336 176.945 176.600 0.014 0.000 0.967 191 E CA 0.317 56.726 56.400 0.015 0.000 0.840 191 E CB 0.431 30.140 29.700 0.015 0.000 0.795 191 E HN 0.378 nan 8.360 nan 0.000 0.470 192 D N 1.109 121.516 120.400 0.013 0.000 3.008 192 D HA 0.029 4.669 4.640 0.000 0.000 0.242 192 D C 0.294 176.601 176.300 0.012 0.000 1.222 192 D CA 0.415 54.422 54.000 0.012 0.000 0.883 192 D CB 0.509 41.315 40.800 0.010 0.000 1.110 192 D HN 0.273 nan 8.370 nan 0.000 0.455 193 Q N -0.685 119.123 119.800 0.014 0.000 1.784 193 Q HA 0.078 4.418 4.340 0.000 0.000 0.191 193 Q C -0.019 175.991 176.000 0.016 0.000 0.694 193 Q CA -0.288 55.524 55.803 0.014 0.000 0.794 193 Q CB 0.980 29.727 28.738 0.016 0.000 1.209 193 Q HN 0.093 nan 8.270 nan 0.000 0.406 194 N N 0.213 118.923 118.700 0.016 0.000 2.952 194 N HA -0.162 4.579 4.740 0.000 0.000 0.245 194 N C 0.594 176.116 175.510 0.019 0.000 1.029 194 N CA 0.592 53.652 53.050 0.017 0.000 0.870 194 N CB -1.256 37.240 38.487 0.015 0.000 1.121 194 N HN 0.238 nan 8.380 nan 0.000 0.559 195 L N 0.187 121.423 121.223 0.021 0.000 2.313 195 L HA 0.181 4.521 4.340 0.000 0.000 0.214 195 L C 0.896 177.776 176.870 0.017 0.000 1.119 195 L CA 1.150 56.005 54.840 0.025 0.000 0.809 195 L CB 0.065 42.142 42.059 0.029 0.000 0.933 195 L HN 0.164 nan 8.230 nan 0.000 0.449 196 I N -1.512 119.066 120.570 0.014 0.000 2.619 196 I HA 0.210 4.380 4.170 0.000 0.000 0.292 196 I C -0.653 175.473 176.117 0.016 0.000 1.100 196 I CA -0.296 61.010 61.300 0.010 0.000 1.043 196 I CB 2.361 40.367 38.000 0.010 0.000 1.239 196 I HN -0.232 nan 8.210 nan 0.000 0.420 197 S N 4.153 119.865 115.700 0.019 0.000 2.449 197 S HA 0.805 5.275 4.470 0.000 0.000 0.310 197 S C -0.456 174.157 174.600 0.022 0.000 1.096 197 S CA -0.598 57.620 58.200 0.030 0.000 1.095 197 S CB 1.700 64.933 63.200 0.055 0.000 1.007 197 S HN 0.691 nan 8.310 nan 0.000 0.474 198 A N 2.972 125.812 122.820 0.033 0.000 2.530 198 A HA 0.534 4.854 4.320 0.000 0.000 0.279 198 A C -0.902 176.730 177.584 0.080 0.000 1.109 198 A CA -0.555 51.503 52.037 0.036 0.000 0.763 198 A CB 0.647 19.657 19.000 0.015 0.000 1.257 198 A HN 0.903 nan 8.150 nan 0.000 0.424 199 H N 2.547 121.598 119.070 -0.031 0.000 2.607 199 H HA 0.431 4.987 4.556 0.000 0.000 0.248 199 H C 0.991 176.299 175.328 -0.033 0.000 1.355 199 H CA 0.674 56.706 56.048 -0.027 0.000 1.524 199 H CB 0.449 30.196 29.762 -0.024 0.000 1.563 199 H HN 1.553 nan 8.280 nan 0.000 0.509 200 G N 4.694 113.375 108.800 -0.198 0.000 4.300 200 G HA2 -0.360 3.600 3.960 0.000 0.000 0.222 200 G HA3 -0.360 3.600 3.960 0.000 0.000 0.222 200 G C 0.583 175.439 174.900 -0.073 0.000 1.344 200 G CA 0.770 45.766 45.100 -0.173 0.000 1.014 200 G HN 0.657 nan 8.290 nan 0.000 0.641 201 K N 2.794 123.179 120.400 -0.026 0.000 2.316 201 K HA 0.475 4.795 4.320 0.000 0.000 0.289 201 K C -0.742 175.837 176.600 -0.036 0.000 1.070 201 K CA 0.407 56.678 56.287 -0.028 0.000 0.928 201 K CB 0.391 32.882 32.500 -0.016 0.000 1.039 201 K HN 0.280 nan 8.250 nan 0.000 0.480 202 T N 4.660 119.185 114.554 -0.049 0.000 2.895 202 T HA 0.577 4.927 4.350 0.000 0.000 0.283 202 T C -0.463 174.196 174.700 -0.067 0.000 1.014 202 T CA -0.602 61.473 62.100 -0.042 0.000 1.037 202 T CB 0.708 69.562 68.868 -0.024 0.000 1.006 202 T HN 0.535 nan 8.240 nan 0.000 0.468 203 I N 2.185 122.722 120.570 -0.055 0.000 2.497 203 I HA 0.348 4.518 4.170 0.000 0.000 0.284 203 I C -0.247 175.846 176.117 -0.041 0.000 1.060 203 I CA -0.947 60.322 61.300 -0.052 0.000 1.071 203 I CB 1.717 39.721 38.000 0.006 0.000 1.216 203 I HN 0.360 nan 8.210 nan 0.000 0.442 204 V N 7.219 127.086 119.914 -0.078 0.000 2.385 204 V HA 0.552 4.672 4.120 0.000 0.000 0.269 204 V C -0.591 175.388 176.094 -0.192 0.000 1.043 204 V CA -0.354 61.893 62.300 -0.088 0.000 0.906 204 V CB 1.517 33.304 31.823 -0.060 0.000 0.995 204 V HN 0.596 nan 8.190 nan 0.000 0.467 205 V N 9.382 129.223 119.914 -0.122 0.000 2.348 205 V HA 0.479 4.599 4.120 0.000 0.000 0.270 205 V C 0.164 176.214 176.094 -0.073 0.000 1.037 205 V CA -0.267 61.948 62.300 -0.141 0.000 0.872 205 V CB 0.948 32.747 31.823 -0.040 0.000 1.002 205 V HN 1.026 nan 8.190 nan 0.000 0.464 206 Y N 5.459 125.775 120.300 0.027 0.000 2.584 206 Y HA 0.729 5.279 4.550 0.000 0.000 0.254 206 Y C 1.017 176.927 175.900 0.016 0.000 1.177 206 Y CA -1.058 57.055 58.100 0.020 0.000 1.216 206 Y CB -0.471 38.001 38.460 0.020 0.000 1.172 206 Y HN 0.868 nan 8.280 nan 0.000 0.529 207 G N 1.273 110.190 108.800 0.194 0.000 2.866 207 G HA2 -0.465 3.495 3.960 0.000 0.000 0.274 207 G HA3 -0.465 3.495 3.960 0.000 0.000 0.274 207 G C 1.434 176.459 174.900 0.207 0.000 1.413 207 G CA 1.930 47.119 45.100 0.147 0.000 0.997 207 G HN 0.942 nan 8.290 nan 0.000 0.559 208 T N -0.750 113.928 114.554 0.207 0.000 2.918 208 T HA -0.297 4.054 4.350 0.000 0.000 0.249 208 T C 1.349 176.170 174.700 0.202 0.000 1.040 208 T CA 2.977 65.177 62.100 0.166 0.000 1.160 208 T CB -0.454 68.466 68.868 0.087 0.000 0.819 208 T HN 2.133 nan 8.240 nan 0.000 0.495 209 R N 0.000 120.736 120.500 0.393 0.000 2.786 209 R HA 0.000 4.340 4.340 0.000 0.000 0.208 209 R CA 0.000 56.318 56.100 0.363 0.000 0.921 209 R CB 0.000 30.386 30.300 0.143 0.000 0.687 209 R HN 0.000 nan 8.270 nan 0.000 0.535