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 3ezj_1_A DATA FIRST_RESID 3 DATA SEQUENCE ATFTANFKDT DLKSFIETVG ANLNKTIIMX XXVQGAVSIR TMTPLNERQY DATA SEQUENCE YQLFLNLLEA QGYAVVPMEN DVLKVVKSXX XXXXXXXXXX XXXXXXXGDE DATA SEQUENCE MVTKVVPVRN VSVRELAPIL RQMIDSAGSG NVVNYDPSNV IMLTGRASVV DATA SEQUENCE ERLTEVIQRV DHAGNRTEEV IPLDNASASE IARVLESLTX XXXXXXXXXX DATA SEQUENCE XXQIVADERT NSVIVSGDPA TRDKMRRLIR RLD 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.492 177.584 -0.153 0.000 1.274 3 A CA 0.000 51.958 52.037 -0.131 0.000 0.836 3 A CB 0.000 18.939 19.000 -0.102 0.000 0.831 4 T N -0.579 113.797 114.554 -0.298 0.000 2.893 4 T HA 0.889 5.238 4.350 -0.001 0.000 0.291 4 T C -0.691 173.724 174.700 -0.476 0.000 1.028 4 T CA -0.621 61.358 62.100 -0.202 0.000 0.995 4 T CB 1.198 70.022 68.868 -0.074 0.000 1.051 4 T HN 0.587 nan 8.240 nan 0.000 0.470 5 F N 0.147 120.005 119.950 -0.154 0.000 2.579 5 F HA 0.755 5.281 4.527 -0.001 0.000 0.324 5 F C 0.727 176.444 175.800 -0.138 0.000 1.058 5 F CA -0.715 57.104 58.000 -0.302 0.000 0.944 5 F CB 2.717 41.241 39.000 -0.793 0.000 1.245 5 F HN 0.665 nan 8.300 nan 0.000 0.477 6 T N 0.842 115.442 114.554 0.077 0.000 2.916 6 T HA 0.812 5.162 4.350 -0.001 0.000 0.292 6 T C -1.399 173.453 174.700 0.253 0.000 1.055 6 T CA -0.779 61.399 62.100 0.130 0.000 1.009 6 T CB 1.865 70.754 68.868 0.035 0.000 1.118 6 T HN 0.727 nan 8.240 nan 0.000 0.497 7 A N 2.511 125.481 122.820 0.250 0.000 2.414 7 A HA 0.688 5.007 4.320 -0.001 0.000 0.286 7 A C -0.824 176.787 177.584 0.045 0.000 1.073 7 A CA -0.729 51.481 52.037 0.290 0.000 0.727 7 A CB 0.749 20.103 19.000 0.590 0.000 1.215 7 A HN 0.731 nan 8.150 nan 0.000 0.430 8 N N 2.427 120.936 118.700 -0.319 0.000 2.617 8 N HA 0.491 5.231 4.740 -0.001 0.000 0.263 8 N C -1.907 173.311 175.510 -0.486 0.000 1.074 8 N CA 0.181 53.074 53.050 -0.262 0.000 0.841 8 N CB 1.103 39.488 38.487 -0.170 0.000 1.221 8 N HN 0.536 nan 8.380 nan 0.000 0.529 9 F N 0.900 120.892 119.950 0.069 0.000 2.551 9 F HA 0.468 4.995 4.527 -0.001 0.000 0.316 9 F C 0.185 175.989 175.800 0.007 0.000 1.089 9 F CA -0.750 57.279 58.000 0.048 0.000 0.915 9 F CB 2.255 41.277 39.000 0.037 0.000 1.186 9 F HN -0.114 nan 8.300 nan 0.000 0.456 10 K N 2.279 122.795 120.400 0.193 0.000 2.656 10 K HA 0.234 4.554 4.320 -0.001 0.000 0.241 10 K C -1.548 175.104 176.600 0.086 0.000 0.967 10 K CA -0.812 55.535 56.287 0.100 0.000 0.946 10 K CB 1.428 33.966 32.500 0.062 0.000 1.164 10 K HN 0.560 nan 8.250 nan 0.000 0.459 11 D N 1.315 121.748 120.400 0.055 0.000 2.697 11 D HA -0.137 4.503 4.640 -0.001 0.000 0.235 11 D C -0.727 175.605 176.300 0.055 0.000 1.167 11 D CA 1.289 55.311 54.000 0.036 0.000 0.656 11 D CB -0.924 39.894 40.800 0.030 0.000 1.025 11 D HN 0.414 nan 8.370 nan 0.000 0.419 12 T N 0.738 115.333 114.554 0.067 0.000 2.817 12 T HA 0.175 4.524 4.350 -0.001 0.000 0.293 12 T C 0.283 174.996 174.700 0.021 0.000 0.964 12 T CA -0.619 61.534 62.100 0.088 0.000 1.085 12 T CB 1.335 70.310 68.868 0.178 0.000 0.921 12 T HN 0.100 nan 8.240 nan 0.000 0.502 13 D N 2.384 122.808 120.400 0.040 0.000 2.531 13 D HA -0.057 4.583 4.640 -0.001 0.000 0.239 13 D C 1.203 177.515 176.300 0.021 0.000 1.144 13 D CA -0.381 53.634 54.000 0.024 0.000 0.869 13 D CB 0.483 41.302 40.800 0.032 0.000 1.160 13 D HN 0.270 nan 8.370 nan 0.000 0.484 14 L N 4.973 126.199 121.223 0.006 0.000 2.043 14 L HA -0.215 4.124 4.340 -0.001 0.000 0.212 14 L C 1.905 178.803 176.870 0.048 0.000 1.075 14 L CA 1.926 56.778 54.840 0.019 0.000 0.752 14 L CB -0.480 41.567 42.059 -0.021 0.000 0.891 14 L HN 0.509 nan 8.230 nan 0.000 0.432 15 K N -0.971 119.432 120.400 0.005 0.000 2.009 15 K HA -0.146 4.174 4.320 -0.001 0.000 0.210 15 K C 2.027 178.637 176.600 0.016 0.000 1.049 15 K CA 1.826 58.111 56.287 -0.004 0.000 0.929 15 K CB -0.399 32.093 32.500 -0.013 0.000 0.714 15 K HN 0.340 nan 8.250 nan 0.000 0.440 16 S N 1.014 116.734 115.700 0.033 0.000 2.370 16 S HA -0.189 4.280 4.470 -0.001 0.000 0.226 16 S C 1.676 176.296 174.600 0.034 0.000 1.033 16 S CA 1.410 59.637 58.200 0.045 0.000 1.011 16 S CB -0.425 62.820 63.200 0.076 0.000 0.852 16 S HN 0.294 nan 8.310 nan 0.000 0.457 17 F N 2.257 122.111 119.950 -0.161 0.000 2.069 17 F HA -0.102 4.424 4.527 -0.001 0.000 0.298 17 F C 1.874 177.594 175.800 -0.133 0.000 1.113 17 F CA 1.134 58.943 58.000 -0.318 0.000 1.214 17 F CB -0.534 38.214 39.000 -0.420 0.000 0.978 17 F HN 0.104 nan 8.300 nan 0.000 0.474 18 I N 0.365 120.861 120.570 -0.123 0.000 2.226 18 I HA -0.283 3.887 4.170 -0.001 0.000 0.245 18 I C 2.317 178.310 176.117 -0.208 0.000 1.100 18 I CA 1.707 62.941 61.300 -0.110 0.000 1.374 18 I CB -0.596 37.457 38.000 0.088 0.000 1.057 18 I HN 0.223 nan 8.210 nan 0.000 0.413 19 E N 0.182 120.309 120.200 -0.121 0.000 2.077 19 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 19 E C 2.162 178.692 176.600 -0.116 0.000 0.989 19 E CA 1.852 58.193 56.400 -0.098 0.000 0.800 19 E CB -0.202 29.474 29.700 -0.041 0.000 0.746 19 E HN 0.468 nan 8.360 nan 0.000 0.452 20 T N 0.907 115.395 114.554 -0.110 0.000 2.708 20 T HA -0.122 4.228 4.350 -0.001 0.000 0.266 20 T C 2.131 176.779 174.700 -0.086 0.000 1.037 20 T CA 1.138 63.221 62.100 -0.028 0.000 1.146 20 T CB -0.193 68.744 68.868 0.115 0.000 0.865 20 T HN -0.023 nan 8.240 nan 0.000 0.435 21 V N 1.336 121.056 119.914 -0.325 0.000 2.407 21 V HA -0.078 4.042 4.120 -0.001 0.000 0.248 21 V C 2.831 178.680 176.094 -0.409 0.000 1.055 21 V CA 1.883 63.923 62.300 -0.433 0.000 1.049 21 V CB -1.317 29.878 31.823 -1.047 0.000 0.662 21 V HN 0.597 nan 8.190 nan 0.000 0.455 22 G N -0.317 108.230 108.800 -0.422 0.000 2.402 22 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.216 22 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.216 22 G C 1.770 176.563 174.900 -0.178 0.000 1.162 22 G CA 0.976 45.883 45.100 -0.321 0.000 0.777 22 G HN 0.594 nan 8.290 nan 0.000 0.539 23 A N 1.228 123.981 122.820 -0.112 0.000 1.933 23 A HA -0.084 4.236 4.320 -0.001 0.000 0.218 23 A C 2.268 179.845 177.584 -0.012 0.000 1.175 23 A CA 1.850 53.857 52.037 -0.050 0.000 0.628 23 A CB -0.418 18.569 19.000 -0.022 0.000 0.814 23 A HN 0.338 nan 8.150 nan 0.000 0.444 24 N N -0.039 118.675 118.700 0.023 0.000 2.188 24 N HA -0.048 4.692 4.740 -0.001 0.000 0.184 24 N C 1.364 176.924 175.510 0.084 0.000 1.018 24 N CA 1.104 54.227 53.050 0.123 0.000 0.858 24 N CB -0.326 38.299 38.487 0.231 0.000 0.989 24 N HN 0.502 nan 8.380 nan 0.000 0.426 25 L N 0.351 121.538 121.223 -0.061 0.000 2.592 25 L HA 0.162 4.502 4.340 -0.001 0.000 0.227 25 L C -0.108 176.685 176.870 -0.129 0.000 1.127 25 L CA 0.041 54.791 54.840 -0.150 0.000 0.884 25 L CB -0.154 41.714 42.059 -0.319 0.000 1.065 25 L HN 0.136 nan 8.230 nan 0.000 0.457 26 N N 0.742 119.388 118.700 -0.089 0.000 2.758 26 N HA -0.135 4.605 4.740 -0.001 0.000 0.248 26 N C -0.552 174.895 175.510 -0.105 0.000 1.076 26 N CA 0.788 53.793 53.050 -0.075 0.000 0.696 26 N CB -0.691 37.769 38.487 -0.046 0.000 0.979 26 N HN 0.268 nan 8.380 nan 0.000 0.550 27 K N 0.833 121.147 120.400 -0.143 0.000 2.207 27 K HA 0.415 4.734 4.320 -0.001 0.000 0.255 27 K C 0.366 176.900 176.600 -0.111 0.000 0.941 27 K CA -0.377 55.823 56.287 -0.144 0.000 0.825 27 K CB 1.444 33.815 32.500 -0.216 0.000 1.119 27 K HN -0.087 nan 8.250 nan 0.000 0.430 28 T N 2.537 117.044 114.554 -0.077 0.000 2.907 28 T HA 0.349 4.699 4.350 -0.001 0.000 0.298 28 T C 0.433 175.102 174.700 -0.052 0.000 1.017 28 T CA -0.331 61.735 62.100 -0.057 0.000 1.118 28 T CB 0.470 69.316 68.868 -0.037 0.000 0.948 28 T HN 0.206 nan 8.240 nan 0.000 0.531 29 I N 3.561 124.103 120.570 -0.046 0.000 2.406 29 I HA 0.447 4.616 4.170 -0.001 0.000 0.290 29 I C -0.134 175.975 176.117 -0.013 0.000 0.999 29 I CA -0.723 60.561 61.300 -0.026 0.000 1.124 29 I CB 1.571 39.548 38.000 -0.038 0.000 1.289 29 I HN 0.566 nan 8.210 nan 0.000 0.441 30 I N 6.536 127.106 120.570 0.001 0.000 2.433 30 I HA 0.447 4.616 4.170 -0.001 0.000 0.292 30 I C 0.040 176.157 176.117 -0.001 0.000 1.001 30 I CA -0.432 60.868 61.300 -0.000 0.000 1.119 30 I CB 1.747 39.749 38.000 0.004 0.000 1.289 30 I HN 0.387 nan 8.210 nan 0.000 0.438 36 Q N 3.161 122.983 119.800 0.037 0.000 2.391 36 Q HA 0.888 5.227 4.340 -0.001 0.000 0.279 36 Q C -0.492 175.571 176.000 0.104 0.000 1.028 36 Q CA 0.489 56.325 55.803 0.056 0.000 0.836 36 Q CB 2.504 31.283 28.738 0.068 0.000 1.414 36 Q HN 1.697 nan 8.270 nan 0.000 0.397 37 G N 0.368 109.201 108.800 0.054 0.000 2.368 37 G HA2 0.590 4.550 3.960 -0.001 0.000 0.302 37 G HA3 0.590 4.550 3.960 -0.001 0.000 0.302 37 G C -1.751 173.158 174.900 0.014 0.000 1.329 37 G CA -0.157 44.974 45.100 0.051 0.000 0.935 37 G HN 1.125 nan 8.290 nan 0.000 0.590 38 A N -1.468 121.351 122.820 -0.003 0.000 2.387 38 A HA 0.996 5.316 4.320 -0.001 0.000 0.303 38 A C -0.894 176.644 177.584 -0.077 0.000 1.145 38 A CA -0.685 51.336 52.037 -0.027 0.000 0.801 38 A CB 2.188 21.180 19.000 -0.013 0.000 1.342 38 A HN 1.921 nan 8.150 nan 0.000 0.440 39 V N 0.404 120.246 119.914 -0.121 0.000 2.777 39 V HA 0.584 4.703 4.120 -0.001 0.000 0.306 39 V C -0.634 175.369 176.094 -0.153 0.000 1.112 39 V CA -0.356 61.802 62.300 -0.235 0.000 0.917 39 V CB 2.340 33.836 31.823 -0.546 0.000 1.018 39 V HN 0.949 nan 8.190 nan 0.000 0.426 40 S N 4.644 120.276 115.700 -0.112 0.000 2.521 40 S HA 0.895 5.365 4.470 -0.001 0.000 0.295 40 S C -1.064 173.526 174.600 -0.016 0.000 1.098 40 S CA -0.468 57.724 58.200 -0.013 0.000 0.999 40 S CB 1.830 65.032 63.200 0.003 0.000 1.034 40 S HN 0.662 nan 8.310 nan 0.000 0.483 41 I N 2.194 122.810 120.570 0.077 0.000 2.752 41 I HA 0.411 4.581 4.170 -0.001 0.000 0.290 41 I C -1.333 174.862 176.117 0.130 0.000 1.507 41 I CA -0.283 61.069 61.300 0.087 0.000 1.038 41 I CB 1.754 39.801 38.000 0.078 0.000 1.390 41 I HN 0.668 nan 8.210 nan 0.000 0.435 42 R N 4.392 124.945 120.500 0.087 0.000 2.439 42 R HA 0.690 5.030 4.340 -0.001 0.000 0.310 42 R C -1.050 175.299 176.300 0.082 0.000 0.955 42 R CA -0.356 55.787 56.100 0.072 0.000 0.853 42 R CB 1.348 31.673 30.300 0.040 0.000 1.171 42 R HN 0.736 nan 8.270 nan 0.000 0.449 43 T N 2.859 117.473 114.554 0.100 0.000 2.737 43 T HA 0.162 4.511 4.350 -0.001 0.000 0.296 43 T C 1.394 176.135 174.700 0.067 0.000 0.922 43 T CA -0.518 61.645 62.100 0.105 0.000 1.079 43 T CB 0.882 69.839 68.868 0.148 0.000 0.892 43 T HN 0.620 nan 8.240 nan 0.000 0.514 44 M N 2.371 122.005 119.600 0.056 0.000 2.349 44 M HA 0.049 4.529 4.480 -0.001 0.000 0.266 44 M C 1.149 177.471 176.300 0.038 0.000 1.076 44 M CA 0.717 56.040 55.300 0.038 0.000 1.126 44 M CB 0.026 32.644 32.600 0.030 0.000 1.392 44 M HN 0.858 nan 8.290 nan 0.000 0.440 45 T N -1.859 112.724 114.554 0.049 0.000 2.916 45 T HA 0.541 4.890 4.350 -0.001 0.000 0.292 45 T C -2.809 171.930 174.700 0.065 0.000 1.055 45 T CA -2.088 60.041 62.100 0.047 0.000 1.009 45 T CB 1.689 70.582 68.868 0.043 0.000 1.118 45 T HN -0.134 nan 8.240 nan 0.000 0.497 46 P HA 0.348 nan 4.420 nan 0.000 0.271 46 P C -0.853 176.508 177.300 0.102 0.000 1.216 46 P CA -0.446 62.695 63.100 0.068 0.000 0.776 46 P CB 0.600 32.318 31.700 0.031 0.000 0.881 47 L N 2.565 123.882 121.223 0.158 0.000 2.334 47 L HA 0.402 4.741 4.340 -0.001 0.000 0.273 47 L C 1.039 178.062 176.870 0.255 0.000 1.013 47 L CA -1.061 53.902 54.840 0.204 0.000 0.816 47 L CB 1.306 43.531 42.059 0.277 0.000 1.278 47 L HN 0.409 nan 8.230 nan 0.000 0.431 48 N N 0.083 118.916 118.700 0.222 0.000 2.364 48 N HA 0.028 4.768 4.740 -0.001 0.000 0.264 48 N C 0.498 176.182 175.510 0.291 0.000 1.263 48 N CA -0.536 52.672 53.050 0.263 0.000 0.959 48 N CB 0.495 39.081 38.487 0.166 0.000 1.204 48 N HN 0.669 nan 8.380 nan 0.000 0.550 49 E N -0.478 119.889 120.200 0.279 0.000 2.110 49 E HA -0.256 4.094 4.350 -0.001 0.000 0.193 49 E C 1.784 178.454 176.600 0.116 0.000 0.988 49 E CA 0.847 57.300 56.400 0.090 0.000 0.804 49 E CB 0.036 29.813 29.700 0.127 0.000 0.745 49 E HN 0.620 nan 8.360 nan 0.000 0.458 50 R N 0.264 120.855 120.500 0.151 0.000 2.081 50 R HA -0.199 4.140 4.340 -0.001 0.000 0.235 50 R C 2.284 178.679 176.300 0.157 0.000 1.131 50 R CA 1.998 58.197 56.100 0.166 0.000 0.960 50 R CB -0.028 30.349 30.300 0.127 0.000 0.856 50 R HN 0.214 nan 8.270 nan 0.000 0.436 51 Q N -1.038 118.854 119.800 0.153 0.000 2.079 51 Q HA -0.193 4.146 4.340 -0.001 0.000 0.200 51 Q C 1.830 177.941 176.000 0.185 0.000 0.974 51 Q CA 1.680 57.569 55.803 0.144 0.000 0.840 51 Q CB -0.281 28.543 28.738 0.144 0.000 0.898 51 Q HN 0.363 nan 8.270 nan 0.000 0.430 52 Y N 0.068 120.400 120.300 0.052 0.000 2.097 52 Y HA -0.348 4.202 4.550 -0.001 0.000 0.282 52 Y C 2.197 178.152 175.900 0.092 0.000 1.152 52 Y CA 1.726 59.833 58.100 0.011 0.000 1.136 52 Y CB -0.504 37.785 38.460 -0.286 0.000 0.975 52 Y HN 0.198 nan 8.280 nan 0.000 0.498 53 Y N 1.054 121.325 120.300 -0.049 0.000 2.165 53 Y HA -0.260 4.290 4.550 -0.001 0.000 0.286 53 Y C 2.514 178.447 175.900 0.055 0.000 1.155 53 Y CA 2.118 60.187 58.100 -0.050 0.000 1.164 53 Y CB -1.014 37.432 38.460 -0.023 0.000 0.978 53 Y HN 0.319 nan 8.280 nan 0.000 0.513 54 Q N 0.114 119.912 119.800 -0.002 0.000 2.124 54 Q HA -0.152 4.188 4.340 -0.001 0.000 0.202 54 Q C 2.188 178.171 176.000 -0.027 0.000 0.977 54 Q CA 1.731 57.481 55.803 -0.090 0.000 0.850 54 Q CB -0.783 27.935 28.738 -0.033 0.000 0.901 54 Q HN 0.521 nan 8.270 nan 0.000 0.429 55 L N -0.236 121.012 121.223 0.041 0.000 1.994 55 L HA -0.100 4.239 4.340 -0.001 0.000 0.208 55 L C 2.033 178.963 176.870 0.102 0.000 1.071 55 L CA 2.024 56.905 54.840 0.069 0.000 0.745 55 L CB -1.298 40.830 42.059 0.116 0.000 0.892 55 L HN 0.394 nan 8.230 nan 0.000 0.431 56 F N 0.066 119.988 119.950 -0.048 0.000 2.087 56 F HA -0.308 4.219 4.527 -0.001 0.000 0.299 56 F C 2.098 177.911 175.800 0.022 0.000 1.100 56 F CA 2.280 60.285 58.000 0.008 0.000 1.226 56 F CB -0.612 38.306 39.000 -0.137 0.000 0.983 56 F HN 0.131 nan 8.300 nan 0.000 0.479 57 L N -0.044 121.053 121.223 -0.211 0.000 2.046 57 L HA -0.262 4.077 4.340 -0.001 0.000 0.208 57 L C 2.288 179.036 176.870 -0.203 0.000 1.077 57 L CA 1.436 56.093 54.840 -0.305 0.000 0.747 57 L CB -1.007 40.894 42.059 -0.264 0.000 0.896 57 L HN 0.186 nan 8.230 nan 0.000 0.432 58 N N 0.361 118.988 118.700 -0.121 0.000 2.120 58 N HA -0.126 4.614 4.740 -0.001 0.000 0.188 58 N C 1.952 177.412 175.510 -0.083 0.000 1.024 58 N CA 1.251 54.251 53.050 -0.082 0.000 0.852 58 N CB -0.331 38.127 38.487 -0.047 0.000 1.003 58 N HN 0.299 nan 8.380 nan 0.000 0.424 59 L N -0.142 121.034 121.223 -0.079 0.000 2.156 59 L HA -0.055 4.285 4.340 -0.001 0.000 0.208 59 L C 1.820 178.635 176.870 -0.092 0.000 1.095 59 L CA 0.386 55.168 54.840 -0.095 0.000 0.770 59 L CB -0.279 41.697 42.059 -0.139 0.000 0.914 59 L HN 0.066 nan 8.230 nan 0.000 0.439 60 L N -0.059 121.079 121.223 -0.142 0.000 2.056 60 L HA -0.192 4.148 4.340 -0.001 0.000 0.207 60 L C 2.559 179.414 176.870 -0.024 0.000 1.078 60 L CA 1.616 56.398 54.840 -0.097 0.000 0.749 60 L CB -0.708 41.177 42.059 -0.289 0.000 0.901 60 L HN 0.269 nan 8.230 nan 0.000 0.433 61 E N -0.569 119.583 120.200 -0.081 0.000 2.110 61 E HA -0.236 4.113 4.350 -0.001 0.000 0.193 61 E C 2.200 178.758 176.600 -0.071 0.000 0.988 61 E CA 1.073 57.430 56.400 -0.071 0.000 0.804 61 E CB 0.006 29.660 29.700 -0.077 0.000 0.745 61 E HN 0.465 nan 8.360 nan 0.000 0.458 62 A N 0.724 123.506 122.820 -0.063 0.000 1.933 62 A HA -0.173 4.147 4.320 -0.001 0.000 0.218 62 A C 2.032 179.578 177.584 -0.064 0.000 1.175 62 A CA 1.156 53.157 52.037 -0.061 0.000 0.628 62 A CB -0.263 18.703 19.000 -0.057 0.000 0.814 62 A HN 0.230 nan 8.150 nan 0.000 0.444 63 Q N -1.486 118.293 119.800 -0.036 0.000 2.451 63 Q HA 0.145 4.484 4.340 -0.001 0.000 0.206 63 Q C 1.038 176.898 176.000 -0.234 0.000 0.947 63 Q CA 0.827 56.619 55.803 -0.018 0.000 0.937 63 Q CB 0.203 29.043 28.738 0.169 0.000 1.025 63 Q HN 1.025 nan 8.270 nan 0.000 0.511 64 G N 0.166 108.799 108.800 -0.279 0.000 2.131 64 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.201 64 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.201 64 G C -0.571 173.950 174.900 -0.632 0.000 1.000 64 G CA -0.295 44.536 45.100 -0.449 0.000 0.680 64 G HN 0.218 nan 8.290 nan 0.000 0.514 65 Y N -0.268 119.991 120.300 -0.068 0.000 2.562 65 Y HA 0.816 5.366 4.550 -0.001 0.000 0.343 65 Y C 0.447 176.294 175.900 -0.088 0.000 1.025 65 Y CA -0.421 57.637 58.100 -0.069 0.000 1.082 65 Y CB 2.178 40.595 38.460 -0.073 0.000 1.264 65 Y HN 0.651 nan 8.280 nan 0.000 0.478 66 A N 0.652 123.532 122.820 0.100 0.000 2.527 66 A HA 0.846 5.165 4.320 -0.001 0.000 0.293 66 A C -1.790 175.809 177.584 0.026 0.000 1.117 66 A CA -0.762 51.286 52.037 0.019 0.000 0.723 66 A CB 1.295 20.298 19.000 0.004 0.000 1.313 66 A HN 0.468 nan 8.150 nan 0.000 0.411 67 V N 0.556 120.478 119.914 0.013 0.000 2.547 67 V HA 0.555 4.675 4.120 -0.001 0.000 0.299 67 V C -0.616 175.516 176.094 0.064 0.000 1.040 67 V CA -0.389 61.947 62.300 0.060 0.000 0.913 67 V CB 1.764 33.656 31.823 0.116 0.000 0.992 67 V HN 0.666 nan 8.190 nan 0.000 0.449 68 V N 6.412 126.369 119.914 0.072 0.000 2.349 68 V HA 0.386 4.506 4.120 -0.001 0.000 0.284 68 V C -2.356 173.780 176.094 0.070 0.000 1.014 68 V CA -1.650 60.686 62.300 0.060 0.000 0.826 68 V CB 1.745 33.594 31.823 0.043 0.000 1.009 68 V HN 0.754 nan 8.190 nan 0.000 0.431 69 P HA 0.466 nan 4.420 nan 0.000 0.280 69 P C -0.760 176.567 177.300 0.045 0.000 1.244 69 P CA -0.205 62.939 63.100 0.073 0.000 0.784 69 P CB 1.427 33.183 31.700 0.093 0.000 0.913 70 M N -0.021 119.598 119.600 0.031 0.000 2.779 70 M HA 0.251 4.730 4.480 -0.001 0.000 0.277 70 M C 0.017 176.324 176.300 0.012 0.000 1.284 70 M CA -1.046 54.267 55.300 0.021 0.000 0.801 70 M CB 1.943 34.554 32.600 0.019 0.000 1.712 70 M HN 0.317 nan 8.290 nan 0.000 0.453 71 E N 2.230 122.435 120.200 0.009 0.000 3.197 71 E HA -0.206 4.143 4.350 -0.001 0.000 0.251 71 E C -0.487 176.112 176.600 -0.001 0.000 0.912 71 E CA 0.685 57.087 56.400 0.004 0.000 0.960 71 E CB -0.040 29.662 29.700 0.004 0.000 0.897 71 E HN 0.578 nan 8.360 nan 0.000 0.550 72 N N 4.948 123.645 118.700 -0.003 0.000 2.725 72 N HA -0.186 4.553 4.740 -0.001 0.000 0.256 72 N C -1.347 174.153 175.510 -0.018 0.000 1.087 72 N CA 1.151 54.196 53.050 -0.009 0.000 0.690 72 N CB -1.110 37.372 38.487 -0.008 0.000 0.891 72 N HN 0.812 nan 8.380 nan 0.000 0.553 73 D N -1.128 119.259 120.400 -0.022 0.000 2.812 73 D HA -0.172 4.467 4.640 -0.001 0.000 0.237 73 D C -0.734 175.540 176.300 -0.043 0.000 1.162 73 D CA 1.120 55.095 54.000 -0.041 0.000 0.740 73 D CB -0.678 40.092 40.800 -0.049 0.000 1.000 73 D HN 0.215 nan 8.370 nan 0.000 0.416 74 V N 1.382 121.280 119.914 -0.027 0.000 2.760 74 V HA 0.529 4.648 4.120 -0.001 0.000 0.309 74 V C 0.290 176.386 176.094 0.002 0.000 1.077 74 V CA -0.751 61.538 62.300 -0.018 0.000 0.910 74 V CB 2.665 34.483 31.823 -0.008 0.000 1.008 74 V HN 0.136 nan 8.190 nan 0.000 0.424 75 L N 4.227 125.456 121.223 0.010 0.000 2.372 75 L HA 0.553 4.893 4.340 -0.001 0.000 0.273 75 L C -0.210 176.695 176.870 0.059 0.000 0.989 75 L CA -0.487 54.388 54.840 0.058 0.000 0.841 75 L CB 1.779 43.898 42.059 0.100 0.000 1.225 75 L HN 0.542 nan 8.230 nan 0.000 0.414 76 K N 2.949 123.382 120.400 0.057 0.000 2.248 76 K HA 0.428 4.747 4.320 -0.001 0.000 0.281 76 K C -0.796 175.838 176.600 0.056 0.000 1.054 76 K CA -0.505 55.809 56.287 0.045 0.000 0.903 76 K CB 1.415 33.935 32.500 0.034 0.000 1.077 76 K HN 0.306 nan 8.250 nan 0.000 0.474 77 V N 5.194 125.134 119.914 0.043 0.000 2.461 77 V HA 0.272 4.391 4.120 -0.001 0.000 0.275 77 V C -0.031 176.088 176.094 0.041 0.000 1.047 77 V CA -0.426 61.893 62.300 0.030 0.000 0.955 77 V CB 1.253 33.062 31.823 -0.024 0.000 0.988 77 V HN 0.567 nan 8.190 nan 0.000 0.471 78 V N 4.933 124.901 119.914 0.089 0.000 3.159 78 V HA 0.502 4.622 4.120 -0.001 0.000 0.308 78 V C -0.139 176.082 176.094 0.211 0.000 1.190 78 V CA -1.111 61.263 62.300 0.123 0.000 1.037 78 V CB 2.366 34.231 31.823 0.070 0.000 1.060 78 V HN 0.925 nan 8.190 nan 0.000 0.437 79 K N 1.751 122.258 120.400 0.178 0.000 2.355 79 K HA 0.371 4.691 4.320 -0.001 0.000 0.270 79 K C -0.084 176.509 176.600 -0.012 0.000 1.003 79 K CA 0.255 56.578 56.287 0.060 0.000 0.957 79 K CB 0.871 33.383 32.500 0.019 0.000 0.939 79 K HN 0.751 nan 8.250 nan 0.000 0.482 101 D N 1.093 121.492 120.400 -0.001 0.000 2.349 101 D HA 0.098 4.738 4.640 -0.001 0.000 0.215 101 D C 0.843 177.142 176.300 -0.002 0.000 1.016 101 D CA 0.070 54.068 54.000 -0.003 0.000 0.870 101 D CB 0.530 41.328 40.800 -0.003 0.000 0.917 101 D HN 0.551 nan 8.370 nan 0.000 0.524 102 E N 1.078 121.279 120.200 0.001 0.000 2.417 102 E HA -0.058 4.292 4.350 -0.001 0.000 0.261 102 E C 0.068 176.670 176.600 0.004 0.000 1.000 102 E CA -0.167 56.235 56.400 0.004 0.000 0.919 102 E CB 0.462 30.166 29.700 0.007 0.000 0.955 102 E HN -0.139 nan 8.360 nan 0.000 0.455 103 M N 5.225 124.826 119.600 0.003 0.000 2.227 103 M HA 0.105 4.585 4.480 -0.001 0.000 0.349 103 M C -0.343 175.965 176.300 0.015 0.000 1.443 103 M CA -0.009 55.291 55.300 0.001 0.000 1.110 103 M CB 0.178 32.771 32.600 -0.011 0.000 1.773 103 M HN 0.410 nan 8.290 nan 0.000 0.463 104 V N 1.501 121.425 119.914 0.016 0.000 3.078 104 V HA 0.887 5.006 4.120 -0.001 0.000 0.311 104 V C -0.539 175.574 176.094 0.032 0.000 1.138 104 V CA -0.666 61.651 62.300 0.029 0.000 1.007 104 V CB 2.122 33.958 31.823 0.023 0.000 1.045 104 V HN 0.772 nan 8.190 nan 0.000 0.432 105 T N 1.587 116.171 114.554 0.050 0.000 2.907 105 T HA 0.700 5.049 4.350 -0.001 0.000 0.292 105 T C -1.065 173.664 174.700 0.048 0.000 1.043 105 T CA -0.561 61.569 62.100 0.050 0.000 1.003 105 T CB 1.635 70.549 68.868 0.077 0.000 1.084 105 T HN 1.215 nan 8.240 nan 0.000 0.483 106 K N 2.539 122.960 120.400 0.035 0.000 2.542 106 K HA 0.629 4.948 4.320 -0.001 0.000 0.259 106 K C -2.125 174.488 176.600 0.022 0.000 0.932 106 K CA -0.723 55.582 56.287 0.029 0.000 0.820 106 K CB 2.018 34.528 32.500 0.016 0.000 1.345 106 K HN 0.426 nan 8.250 nan 0.000 0.432 107 V N 3.700 123.631 119.914 0.028 0.000 2.378 107 V HA 0.319 4.439 4.120 -0.001 0.000 0.288 107 V C -0.625 175.478 176.094 0.015 0.000 1.016 107 V CA -0.832 61.481 62.300 0.021 0.000 0.840 107 V CB 1.527 33.374 31.823 0.041 0.000 0.994 107 V HN 0.521 nan 8.190 nan 0.000 0.431 108 V N 8.144 128.058 119.914 0.001 0.000 2.318 108 V HA 0.345 4.464 4.120 -0.001 0.000 0.271 108 V C -1.936 174.165 176.094 0.011 0.000 1.030 108 V CA -1.743 60.560 62.300 0.005 0.000 0.844 108 V CB 1.304 33.123 31.823 -0.005 0.000 1.015 108 V HN 0.696 nan 8.190 nan 0.000 0.460 109 P HA 0.260 nan 4.420 nan 0.000 0.272 109 P C -0.801 176.516 177.300 0.028 0.000 1.223 109 P CA -0.081 63.035 63.100 0.026 0.000 0.784 109 P CB 1.549 33.266 31.700 0.028 0.000 0.923 110 V N 4.037 123.971 119.914 0.033 0.000 2.531 110 V HA 0.354 4.473 4.120 -0.001 0.000 0.301 110 V C 1.472 177.587 176.094 0.035 0.000 1.034 110 V CA -0.337 61.985 62.300 0.037 0.000 0.865 110 V CB 1.726 33.576 31.823 0.045 0.000 0.995 110 V HN 0.587 nan 8.190 nan 0.000 0.424 111 R N 2.592 123.111 120.500 0.032 0.000 2.195 111 R HA 0.202 4.542 4.340 -0.001 0.000 0.197 111 R C 0.968 177.279 176.300 0.018 0.000 0.990 111 R CA 0.431 56.546 56.100 0.025 0.000 1.048 111 R CB 0.451 30.766 30.300 0.025 0.000 0.997 111 R HN 0.754 nan 8.270 nan 0.000 0.502 112 N N -0.761 117.949 118.700 0.017 0.000 2.171 112 N HA 0.118 4.858 4.740 -0.001 0.000 0.212 112 N C -0.789 174.727 175.510 0.011 0.000 1.184 112 N CA 0.193 53.246 53.050 0.006 0.000 0.888 112 N CB 2.191 40.673 38.487 -0.008 0.000 1.038 112 N HN -0.109 nan 8.380 nan 0.000 0.517 113 V N 0.196 120.123 119.914 0.021 0.000 3.012 113 V HA 0.262 4.382 4.120 -0.001 0.000 0.307 113 V C -0.495 175.619 176.094 0.034 0.000 1.166 113 V CA -0.901 61.413 62.300 0.025 0.000 0.974 113 V CB 2.551 34.391 31.823 0.028 0.000 1.040 113 V HN 0.013 nan 8.190 nan 0.000 0.428 114 S N 1.419 117.137 115.700 0.030 0.000 2.531 114 S HA 0.172 4.642 4.470 -0.001 0.000 0.279 114 S C 1.244 175.877 174.600 0.055 0.000 1.305 114 S CA 0.050 58.271 58.200 0.035 0.000 1.058 114 S CB 1.255 64.466 63.200 0.019 0.000 0.899 114 S HN 1.074 nan 8.310 nan 0.000 0.493 115 V N 4.732 124.697 119.914 0.085 0.000 2.490 115 V HA -0.044 4.076 4.120 -0.001 0.000 0.250 115 V C 2.232 178.419 176.094 0.155 0.000 1.061 115 V CA 1.054 63.452 62.300 0.163 0.000 1.064 115 V CB -0.724 31.255 31.823 0.260 0.000 0.670 115 V HN 0.758 nan 8.190 nan 0.000 0.461 116 R N 0.686 121.193 120.500 0.012 0.000 2.280 116 R HA 0.014 4.353 4.340 -0.001 0.000 0.207 116 R C 2.070 178.339 176.300 -0.052 0.000 1.043 116 R CA 1.078 57.101 56.100 -0.128 0.000 1.006 116 R CB -0.522 29.678 30.300 -0.166 0.000 0.885 116 R HN 0.719 nan 8.270 nan 0.000 0.467 117 E N 0.477 120.679 120.200 0.003 0.000 2.150 117 E HA -0.087 4.263 4.350 -0.001 0.000 0.193 117 E C 1.714 178.335 176.600 0.035 0.000 0.985 117 E CA 0.680 57.088 56.400 0.013 0.000 0.814 117 E CB -0.024 29.687 29.700 0.019 0.000 0.752 117 E HN 0.237 nan 8.360 nan 0.000 0.466 118 L N 0.365 121.632 121.223 0.074 0.000 2.395 118 L HA -0.010 4.330 4.340 -0.001 0.000 0.218 118 L C 2.433 179.374 176.870 0.118 0.000 1.130 118 L CA 0.291 55.190 54.840 0.099 0.000 0.826 118 L CB -0.296 41.841 42.059 0.129 0.000 0.941 118 L HN 0.106 nan 8.230 nan 0.000 0.451 119 A N 1.230 124.113 122.820 0.105 0.000 1.884 119 A HA -0.176 4.143 4.320 -0.001 0.000 0.219 119 A C 0.004 177.630 177.584 0.071 0.000 1.197 119 A CA 1.977 54.074 52.037 0.100 0.000 0.637 119 A CB -1.868 17.050 19.000 -0.137 0.000 0.827 119 A HN 0.257 nan 8.150 nan 0.000 0.450 120 P HA -0.188 nan 4.420 nan 0.000 0.215 120 P C 1.671 178.992 177.300 0.034 0.000 1.157 120 P CA 1.695 64.809 63.100 0.023 0.000 0.874 120 P CB -0.289 31.417 31.700 0.009 0.000 0.790 121 I N -4.439 116.155 120.570 0.040 0.000 2.500 121 I HA -0.100 4.070 4.170 -0.001 0.000 0.252 121 I C 1.974 178.118 176.117 0.044 0.000 1.142 121 I CA 1.260 62.582 61.300 0.037 0.000 1.451 121 I CB -0.988 37.031 38.000 0.032 0.000 1.093 121 I HN -0.153 nan 8.210 nan 0.000 0.430 122 L N 0.801 122.064 121.223 0.067 0.000 2.083 122 L HA -0.098 4.242 4.340 -0.001 0.000 0.209 122 L C 2.923 179.828 176.870 0.059 0.000 1.083 122 L CA 1.326 56.206 54.840 0.066 0.000 0.752 122 L CB -0.591 41.528 42.059 0.099 0.000 0.899 122 L HN 0.226 nan 8.230 nan 0.000 0.433 123 R N -0.360 120.180 120.500 0.068 0.000 2.081 123 R HA -0.206 4.134 4.340 -0.001 0.000 0.235 123 R C 2.324 178.642 176.300 0.029 0.000 1.131 123 R CA 1.436 57.565 56.100 0.049 0.000 0.960 123 R CB -0.246 30.081 30.300 0.044 0.000 0.856 123 R HN 0.397 nan 8.270 nan 0.000 0.436 124 Q N 0.358 120.173 119.800 0.026 0.000 2.061 124 Q HA -0.239 4.101 4.340 -0.001 0.000 0.204 124 Q C 2.072 178.081 176.000 0.014 0.000 0.984 124 Q CA 1.801 57.614 55.803 0.017 0.000 0.846 124 Q CB -0.027 28.721 28.738 0.016 0.000 0.902 124 Q HN 0.140 nan 8.270 nan 0.000 0.421 125 M N 0.232 119.842 119.600 0.017 0.000 2.108 125 M HA -0.150 4.329 4.480 -0.001 0.000 0.261 125 M C 1.690 177.995 176.300 0.009 0.000 1.066 125 M CA 1.568 56.875 55.300 0.012 0.000 1.107 125 M CB -0.140 32.468 32.600 0.013 0.000 1.356 125 M HN 0.328 nan 8.290 nan 0.000 0.406 126 I N -0.317 120.260 120.570 0.011 0.000 2.546 126 I HA -0.223 3.946 4.170 -0.001 0.000 0.255 126 I C 1.204 177.323 176.117 0.004 0.000 1.163 126 I CA 0.831 62.135 61.300 0.006 0.000 1.457 126 I CB -0.425 37.580 38.000 0.009 0.000 1.092 126 I HN 0.212 nan 8.210 nan 0.000 0.434 127 D N -0.147 120.257 120.400 0.006 0.000 2.312 127 D HA -0.083 4.557 4.640 -0.001 0.000 0.211 127 D C 2.249 178.549 176.300 0.001 0.000 0.964 127 D CA 0.827 54.829 54.000 0.003 0.000 0.877 127 D CB 0.156 40.958 40.800 0.004 0.000 0.924 127 D HN 0.131 nan 8.370 nan 0.000 0.515 128 S N -0.311 115.389 115.700 0.001 0.000 2.439 128 S HA 0.077 4.547 4.470 -0.001 0.000 0.224 128 S C 2.039 176.638 174.600 -0.002 0.000 1.029 128 S CA 0.518 58.718 58.200 -0.000 0.000 0.946 128 S CB 0.166 63.367 63.200 0.001 0.000 0.797 128 S HN 0.310 nan 8.310 nan 0.000 0.504 129 A N 1.286 124.105 122.820 -0.002 0.000 1.940 129 A HA 0.357 4.676 4.320 -0.001 0.000 0.219 129 A C 1.449 179.029 177.584 -0.006 0.000 1.176 129 A CA 1.506 53.540 52.037 -0.004 0.000 0.631 129 A CB -1.176 17.821 19.000 -0.004 0.000 0.814 129 A HN 0.965 nan 8.150 nan 0.000 0.446 130 G N -1.776 107.021 108.800 -0.007 0.000 2.660 130 G HA2 0.137 4.097 3.960 -0.001 0.000 0.247 130 G HA3 0.137 4.097 3.960 -0.001 0.000 0.247 130 G C 0.113 175.006 174.900 -0.011 0.000 1.328 130 G CA 0.213 45.307 45.100 -0.009 0.000 0.884 130 G HN 1.714 nan 8.290 nan 0.000 0.531 131 S N -0.852 114.839 115.700 -0.015 0.000 2.669 131 S HA 0.696 5.165 4.470 -0.001 0.000 0.270 131 S C 1.580 176.168 174.600 -0.021 0.000 1.225 131 S CA 0.901 59.090 58.200 -0.018 0.000 0.991 131 S CB 1.396 64.583 63.200 -0.022 0.000 0.987 131 S HN 2.928 nan 8.310 nan 0.000 0.552 132 G N 0.720 109.505 108.800 -0.025 0.000 2.159 132 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.256 132 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.256 132 G C -0.266 174.619 174.900 -0.025 0.000 0.977 132 G CA 0.016 45.099 45.100 -0.028 0.000 0.652 132 G HN 0.806 nan 8.290 nan 0.000 0.531 133 N N -0.327 118.361 118.700 -0.021 0.000 2.399 133 N HA 0.621 5.361 4.740 -0.001 0.000 0.295 133 N C -0.782 174.716 175.510 -0.020 0.000 1.048 133 N CA -0.282 52.756 53.050 -0.019 0.000 0.886 133 N CB 2.650 41.127 38.487 -0.015 0.000 1.185 133 N HN 0.094 nan 8.380 nan 0.000 0.487 134 V N 1.682 121.581 119.914 -0.025 0.000 2.668 134 V HA 0.285 4.404 4.120 -0.001 0.000 0.304 134 V C -0.341 175.725 176.094 -0.047 0.000 1.071 134 V CA -0.812 61.472 62.300 -0.027 0.000 0.894 134 V CB 2.360 34.166 31.823 -0.028 0.000 1.008 134 V HN 0.332 nan 8.190 nan 0.000 0.425 135 V N 4.646 124.525 119.914 -0.058 0.000 2.394 135 V HA 0.472 4.592 4.120 -0.001 0.000 0.282 135 V C -0.105 175.880 176.094 -0.182 0.000 1.031 135 V CA -0.531 61.675 62.300 -0.158 0.000 0.881 135 V CB 1.611 33.319 31.823 -0.192 0.000 0.982 135 V HN 0.957 nan 8.190 nan 0.000 0.451 136 N N 3.079 121.634 118.700 -0.242 0.000 2.314 136 N HA 0.623 5.363 4.740 -0.001 0.000 0.304 136 N C -1.644 173.706 175.510 -0.267 0.000 1.073 136 N CA -0.607 52.360 53.050 -0.138 0.000 0.822 136 N CB 1.922 40.381 38.487 -0.047 0.000 1.280 136 N HN 0.590 nan 8.380 nan 0.000 0.489 137 Y N 0.054 120.359 120.300 0.007 0.000 2.352 137 Y HA 0.303 4.853 4.550 -0.001 0.000 0.339 137 Y C -0.158 175.751 175.900 0.015 0.000 0.992 137 Y CA -0.829 57.279 58.100 0.012 0.000 1.100 137 Y CB 1.249 39.715 38.460 0.009 0.000 1.192 137 Y HN 0.360 nan 8.280 nan 0.000 0.458 138 D N 3.917 124.403 120.400 0.143 0.000 2.168 138 D HA 0.250 4.890 4.640 -0.001 0.000 0.246 138 D C -2.001 174.357 176.300 0.097 0.000 1.050 138 D CA -2.224 51.835 54.000 0.098 0.000 0.857 138 D CB 2.430 43.272 40.800 0.070 0.000 1.169 138 D HN 0.274 nan 8.370 nan 0.000 0.453 139 P HA -0.084 nan 4.420 nan 0.000 0.225 139 P C 1.086 178.419 177.300 0.054 0.000 1.148 139 P CA 0.696 63.832 63.100 0.060 0.000 0.779 139 P CB 0.124 31.853 31.700 0.048 0.000 0.780 140 S N -1.565 114.168 115.700 0.055 0.000 2.603 140 S HA -0.028 4.441 4.470 -0.001 0.000 0.229 140 S C 0.750 175.380 174.600 0.050 0.000 0.972 140 S CA 0.303 58.532 58.200 0.048 0.000 0.935 140 S CB -1.367 61.861 63.200 0.048 0.000 0.769 140 S HN 0.076 nan 8.310 nan 0.000 0.536 141 N N -0.371 118.366 118.700 0.060 0.000 2.806 141 N HA -0.147 4.592 4.740 -0.001 0.000 0.248 141 N C -0.738 174.807 175.510 0.058 0.000 1.081 141 N CA 0.795 53.884 53.050 0.065 0.000 0.680 141 N CB -1.687 36.831 38.487 0.052 0.000 0.941 141 N HN 0.835 nan 8.380 nan 0.000 0.554 142 V N -1.632 118.317 119.914 0.057 0.000 2.789 142 V HA 0.741 4.860 4.120 -0.001 0.000 0.311 142 V C 0.463 176.566 176.094 0.014 0.000 1.073 142 V CA -1.018 61.304 62.300 0.036 0.000 0.921 142 V CB 2.033 33.876 31.823 0.033 0.000 1.009 142 V HN 0.146 nan 8.190 nan 0.000 0.426 143 I N 4.930 125.482 120.570 -0.031 0.000 2.385 143 I HA 0.475 4.644 4.170 -0.001 0.000 0.294 143 I C 0.097 176.153 176.117 -0.102 0.000 0.988 143 I CA -0.354 60.864 61.300 -0.138 0.000 1.265 143 I CB 1.706 39.590 38.000 -0.194 0.000 1.388 143 I HN 0.754 nan 8.210 nan 0.000 0.480 144 M N 7.387 126.913 119.600 -0.123 0.000 2.336 144 M HA 0.553 5.032 4.480 -0.001 0.000 0.342 144 M C -1.783 174.460 176.300 -0.095 0.000 1.128 144 M CA -0.514 54.745 55.300 -0.068 0.000 1.016 144 M CB 1.323 33.908 32.600 -0.025 0.000 1.665 144 M HN 0.460 nan 8.290 nan 0.000 0.445 145 L N 4.378 125.568 121.223 -0.056 0.000 2.333 145 L HA 0.586 4.925 4.340 -0.001 0.000 0.280 145 L C -0.683 176.174 176.870 -0.021 0.000 1.004 145 L CA -0.553 54.256 54.840 -0.051 0.000 0.820 145 L CB 2.113 44.146 42.059 -0.043 0.000 1.247 145 L HN 0.678 nan 8.230 nan 0.000 0.416 146 T N 1.931 116.472 114.554 -0.023 0.000 2.809 146 T HA 0.817 5.167 4.350 -0.001 0.000 0.284 146 T C 0.147 174.838 174.700 -0.015 0.000 0.992 146 T CA -0.484 61.610 62.100 -0.009 0.000 0.957 146 T CB 1.862 70.725 68.868 -0.008 0.000 0.942 146 T HN 0.950 nan 8.240 nan 0.000 0.439 147 G N 2.292 111.087 108.800 -0.009 0.000 2.367 147 G HA2 0.300 4.259 3.960 -0.001 0.000 0.272 147 G HA3 0.300 4.259 3.960 -0.001 0.000 0.272 147 G C -1.533 173.362 174.900 -0.007 0.000 1.271 147 G CA -1.139 43.954 45.100 -0.012 0.000 0.893 147 G HN 0.660 nan 8.290 nan 0.000 0.485 148 R N 0.290 120.785 120.500 -0.009 0.000 2.590 148 R HA 0.459 4.799 4.340 -0.001 0.000 0.274 148 R C 1.668 177.966 176.300 -0.003 0.000 1.061 148 R CA 0.361 56.458 56.100 -0.006 0.000 1.081 148 R CB 1.148 31.443 30.300 -0.007 0.000 0.984 148 R HN 0.726 nan 8.270 nan 0.000 0.448 149 A N 2.230 125.050 122.820 -0.000 0.000 1.917 149 A HA -0.257 4.062 4.320 -0.001 0.000 0.219 149 A C 2.162 179.746 177.584 -0.001 0.000 1.182 149 A CA 2.244 54.282 52.037 0.001 0.000 0.633 149 A CB -0.697 18.305 19.000 0.003 0.000 0.819 149 A HN 0.879 nan 8.150 nan 0.000 0.448 150 S N -0.406 115.293 115.700 -0.002 0.000 2.356 150 S HA -0.143 4.326 4.470 -0.001 0.000 0.223 150 S C 1.752 176.350 174.600 -0.003 0.000 1.032 150 S CA 1.510 59.709 58.200 -0.002 0.000 1.005 150 S CB -1.100 62.099 63.200 -0.003 0.000 0.867 150 S HN 0.282 nan 8.310 nan 0.000 0.449 151 V N 1.784 121.695 119.914 -0.005 0.000 2.407 151 V HA -0.117 4.003 4.120 -0.001 0.000 0.248 151 V C 2.664 178.754 176.094 -0.007 0.000 1.055 151 V CA 1.577 63.874 62.300 -0.006 0.000 1.049 151 V CB -0.746 31.072 31.823 -0.007 0.000 0.662 151 V HN 0.461 nan 8.190 nan 0.000 0.455 152 V N 0.094 120.004 119.914 -0.007 0.000 2.427 152 V HA -0.223 3.897 4.120 -0.001 0.000 0.248 152 V C 2.542 178.632 176.094 -0.006 0.000 1.051 152 V CA 2.079 64.374 62.300 -0.008 0.000 1.048 152 V CB -0.578 31.242 31.823 -0.005 0.000 0.666 152 V HN 0.638 nan 8.190 nan 0.000 0.456 153 E N 0.951 121.149 120.200 -0.004 0.000 2.058 153 E HA -0.246 4.103 4.350 -0.001 0.000 0.194 153 E C 2.262 178.860 176.600 -0.003 0.000 0.997 153 E CA 1.725 58.123 56.400 -0.003 0.000 0.801 153 E CB -0.291 29.408 29.700 -0.002 0.000 0.746 153 E HN 0.465 nan 8.360 nan 0.000 0.450 154 R N -0.419 120.079 120.500 -0.003 0.000 2.073 154 R HA -0.012 4.327 4.340 -0.001 0.000 0.234 154 R C 2.578 178.877 176.300 -0.002 0.000 1.134 154 R CA 1.575 57.674 56.100 -0.002 0.000 0.952 154 R CB -0.418 29.881 30.300 -0.001 0.000 0.850 154 R HN 0.246 nan 8.270 nan 0.000 0.433 155 L N -0.318 120.902 121.223 -0.005 0.000 2.131 155 L HA -0.179 4.161 4.340 -0.001 0.000 0.210 155 L C 2.123 178.990 176.870 -0.006 0.000 1.092 155 L CA 1.294 56.130 54.840 -0.007 0.000 0.759 155 L CB -0.508 41.540 42.059 -0.017 0.000 0.903 155 L HN 0.291 nan 8.230 nan 0.000 0.435 156 T N -1.161 113.389 114.554 -0.006 0.000 2.770 156 T HA -0.162 4.188 4.350 -0.001 0.000 0.263 156 T C 1.713 176.414 174.700 0.001 0.000 1.039 156 T CA 1.020 63.118 62.100 -0.003 0.000 1.142 156 T CB -0.115 68.751 68.868 -0.003 0.000 0.868 156 T HN 0.311 nan 8.240 nan 0.000 0.435 157 E N 0.290 120.490 120.200 -0.000 0.000 2.108 157 E HA -0.161 4.189 4.350 -0.001 0.000 0.203 157 E C 2.218 178.821 176.600 0.006 0.000 1.022 157 E CA 1.307 57.707 56.400 -0.001 0.000 0.823 157 E CB -0.220 29.478 29.700 -0.002 0.000 0.744 157 E HN 0.211 nan 8.360 nan 0.000 0.456 158 V N 0.600 120.519 119.914 0.009 0.000 2.346 158 V HA -0.211 3.908 4.120 -0.001 0.000 0.244 158 V C 2.151 178.260 176.094 0.024 0.000 1.037 158 V CA 1.352 63.661 62.300 0.016 0.000 1.029 158 V CB -0.292 31.541 31.823 0.017 0.000 0.663 158 V HN 0.259 nan 8.190 nan 0.000 0.454 159 I N -0.140 120.442 120.570 0.021 0.000 2.091 159 I HA -0.384 3.785 4.170 -0.001 0.000 0.239 159 I C 2.706 178.845 176.117 0.036 0.000 1.061 159 I CA 1.947 63.263 61.300 0.028 0.000 1.317 159 I CB -0.462 37.547 38.000 0.015 0.000 1.031 159 I HN 0.363 nan 8.210 nan 0.000 0.401 160 Q N -0.121 119.697 119.800 0.030 0.000 2.135 160 Q HA -0.255 4.084 4.340 -0.001 0.000 0.204 160 Q C 2.378 178.413 176.000 0.059 0.000 0.981 160 Q CA 1.451 57.278 55.803 0.039 0.000 0.856 160 Q CB -0.253 28.496 28.738 0.019 0.000 0.902 160 Q HN 0.411 nan 8.270 nan 0.000 0.425 161 R N 0.290 120.815 120.500 0.042 0.000 2.066 161 R HA -0.127 4.212 4.340 -0.001 0.000 0.232 161 R C 2.140 178.486 176.300 0.078 0.000 1.131 161 R CA 1.364 57.495 56.100 0.052 0.000 0.955 161 R CB -0.102 30.215 30.300 0.028 0.000 0.851 161 R HN 0.121 nan 8.270 nan 0.000 0.432 162 V N 1.318 121.267 119.914 0.059 0.000 2.407 162 V HA -0.216 3.903 4.120 -0.001 0.000 0.248 162 V C 1.914 178.044 176.094 0.060 0.000 1.055 162 V CA 2.071 64.403 62.300 0.054 0.000 1.049 162 V CB -0.584 31.266 31.823 0.045 0.000 0.662 162 V HN 0.391 nan 8.190 nan 0.000 0.455 163 D N -0.260 120.181 120.400 0.068 0.000 2.078 163 D HA -0.233 4.406 4.640 -0.001 0.000 0.193 163 D C 2.117 178.461 176.300 0.073 0.000 0.990 163 D CA 1.875 55.913 54.000 0.063 0.000 0.827 163 D CB -0.227 40.612 40.800 0.065 0.000 0.975 163 D HN 0.612 nan 8.370 nan 0.000 0.451 164 H N -0.559 118.518 119.070 0.012 0.000 2.387 164 H HA 0.002 4.558 4.556 -0.001 0.000 0.299 164 H C 1.738 177.072 175.328 0.010 0.000 1.099 164 H CA 1.926 57.980 56.048 0.010 0.000 1.315 164 H CB -0.156 29.611 29.762 0.009 0.000 1.380 164 H HN 0.161 nan 8.280 nan 0.000 0.513 165 A N -0.316 122.558 122.820 0.090 0.000 2.067 165 A HA 0.018 4.338 4.320 -0.001 0.000 0.219 165 A C 2.413 179.989 177.584 -0.014 0.000 1.158 165 A CA 1.110 53.170 52.037 0.039 0.000 0.661 165 A CB -0.813 18.222 19.000 0.059 0.000 0.801 165 A HN 0.558 nan 8.150 nan 0.000 0.452 166 G N -1.034 107.755 108.800 -0.018 0.000 3.088 166 G HA2 0.038 3.997 3.960 -0.001 0.000 0.212 166 G HA3 0.038 3.997 3.960 -0.001 0.000 0.212 166 G C 0.668 175.538 174.900 -0.050 0.000 1.173 166 G CA 0.611 45.697 45.100 -0.024 0.000 0.779 166 G HN 0.479 nan 8.290 nan 0.000 0.540 167 N N -0.013 118.625 118.700 -0.103 0.000 2.416 167 N HA 0.137 4.877 4.740 -0.001 0.000 0.267 167 N C 0.340 175.764 175.510 -0.144 0.000 1.294 167 N CA -0.498 52.478 53.050 -0.122 0.000 0.891 167 N CB 0.101 38.495 38.487 -0.154 0.000 1.238 167 N HN 0.068 nan 8.380 nan 0.000 0.508 168 R N 0.121 120.556 120.500 -0.107 0.000 2.623 168 R HA 0.072 4.412 4.340 -0.001 0.000 0.271 168 R C 0.431 176.698 176.300 -0.055 0.000 1.043 168 R CA 0.328 56.379 56.100 -0.081 0.000 1.083 168 R CB 0.316 30.590 30.300 -0.043 0.000 0.974 168 R HN 0.281 nan 8.270 nan 0.000 0.436 169 T N -0.157 114.371 114.554 -0.043 0.000 2.884 169 T HA 0.153 4.503 4.350 -0.001 0.000 0.298 169 T C 0.052 174.741 174.700 -0.017 0.000 0.998 169 T CA -0.675 61.408 62.100 -0.027 0.000 1.124 169 T CB 0.936 69.793 68.868 -0.018 0.000 0.931 169 T HN 0.463 nan 8.240 nan 0.000 0.531 170 E N 1.437 121.628 120.200 -0.014 0.000 2.222 170 E HA 0.479 4.829 4.350 -0.001 0.000 0.267 170 E C -0.504 176.093 176.600 -0.006 0.000 0.963 170 E CA -0.847 55.548 56.400 -0.009 0.000 0.837 170 E CB 1.607 31.302 29.700 -0.009 0.000 1.183 170 E HN 0.780 nan 8.360 nan 0.000 0.403 171 E N 1.357 121.555 120.200 -0.004 0.000 2.343 171 E HA 0.202 4.551 4.350 -0.001 0.000 0.286 171 E C -1.687 174.913 176.600 -0.001 0.000 0.915 171 E CA -0.410 55.989 56.400 -0.002 0.000 0.784 171 E CB 2.000 31.700 29.700 -0.001 0.000 1.251 171 E HN 0.187 nan 8.360 nan 0.000 0.407 172 V N 5.558 125.472 119.914 -0.001 0.000 2.546 172 V HA 0.412 4.531 4.120 -0.001 0.000 0.284 172 V C 0.228 176.322 176.094 -0.000 0.000 1.050 172 V CA -0.193 62.106 62.300 -0.001 0.000 0.981 172 V CB 1.085 32.908 31.823 -0.001 0.000 0.990 172 V HN 0.515 nan 8.190 nan 0.000 0.474 173 I N 7.010 127.581 120.570 0.000 0.000 2.439 173 I HA 0.369 4.539 4.170 -0.001 0.000 0.283 173 I C -2.449 173.668 176.117 0.001 0.000 1.023 173 I CA -1.879 59.421 61.300 0.001 0.000 1.100 173 I CB 2.282 40.282 38.000 0.001 0.000 1.238 173 I HN 0.437 nan 8.210 nan 0.000 0.445 174 P HA 0.305 nan 4.420 nan 0.000 0.275 174 P C -1.030 176.270 177.300 0.001 0.000 1.228 174 P CA -0.255 62.845 63.100 0.001 0.000 0.786 174 P CB 1.355 33.056 31.700 0.001 0.000 0.927 175 L N 2.501 123.725 121.223 0.001 0.000 2.313 175 L HA 0.292 4.631 4.340 -0.001 0.000 0.283 175 L C 1.084 177.954 176.870 0.001 0.000 1.013 175 L CA -0.562 54.278 54.840 0.001 0.000 0.816 175 L CB 1.406 43.466 42.059 0.001 0.000 1.236 175 L HN 0.195 nan 8.230 nan 0.000 0.419 176 D N 0.931 121.332 120.400 0.001 0.000 2.149 176 D HA -0.069 4.571 4.640 -0.001 0.000 0.201 176 D C 1.036 177.337 176.300 0.001 0.000 0.972 176 D CA 1.505 55.506 54.000 0.001 0.000 0.835 176 D CB 0.357 41.158 40.800 0.001 0.000 0.966 176 D HN 0.607 nan 8.370 nan 0.000 0.476 177 N N -0.475 118.226 118.700 0.001 0.000 2.782 177 N HA 0.229 4.968 4.740 -0.001 0.000 0.244 177 N C 0.404 175.915 175.510 0.001 0.000 1.029 177 N CA 0.136 53.187 53.050 0.001 0.000 0.999 177 N CB 0.284 38.772 38.487 0.001 0.000 1.634 177 N HN -0.038 nan 8.380 nan 0.000 0.478 178 A N 0.714 123.534 122.820 0.001 0.000 2.429 178 A HA 0.334 4.653 4.320 -0.001 0.000 0.242 178 A C 0.322 177.906 177.584 0.001 0.000 1.088 178 A CA 0.121 52.158 52.037 0.001 0.000 0.784 178 A CB 0.188 19.188 19.000 0.001 0.000 1.038 178 A HN 0.179 nan 8.150 nan 0.000 0.501 179 S N -0.089 115.612 115.700 0.001 0.000 2.513 179 S HA 0.438 4.908 4.470 -0.001 0.000 0.276 179 S C 1.226 175.826 174.600 0.001 0.000 1.254 179 S CA -0.105 58.095 58.200 0.001 0.000 1.053 179 S CB 0.821 64.021 63.200 0.001 0.000 0.958 179 S HN 1.293 nan 8.310 nan 0.000 0.491 180 A N 4.161 126.982 122.820 0.001 0.000 1.902 180 A HA -0.053 4.267 4.320 -0.001 0.000 0.217 180 A C 2.278 179.862 177.584 0.001 0.000 1.181 180 A CA 1.991 54.028 52.037 0.001 0.000 0.623 180 A CB -1.141 17.859 19.000 0.000 0.000 0.818 180 A HN 1.080 nan 8.150 nan 0.000 0.443 181 S N -0.202 115.498 115.700 0.001 0.000 2.423 181 S HA -0.132 4.338 4.470 -0.001 0.000 0.231 181 S C 1.641 176.241 174.600 0.001 0.000 1.014 181 S CA 1.180 59.380 58.200 0.001 0.000 0.965 181 S CB -0.334 62.866 63.200 0.000 0.000 0.785 181 S HN 0.679 nan 8.310 nan 0.000 0.495 182 E N 1.250 121.450 120.200 0.001 0.000 2.028 182 E HA -0.011 4.339 4.350 -0.001 0.000 0.191 182 E C 1.994 178.595 176.600 0.001 0.000 0.988 182 E CA 1.306 57.706 56.400 0.001 0.000 0.799 182 E CB -0.319 29.381 29.700 0.001 0.000 0.755 182 E HN 0.535 nan 8.360 nan 0.000 0.447 183 I N 1.178 121.749 120.570 0.001 0.000 2.361 183 I HA -0.266 3.904 4.170 -0.001 0.000 0.251 183 I C 2.521 178.638 176.117 0.001 0.000 1.133 183 I CA 0.746 62.047 61.300 0.001 0.000 1.413 183 I CB -0.288 37.713 38.000 0.001 0.000 1.073 183 I HN 0.086 nan 8.210 nan 0.000 0.424 184 A N 1.099 123.920 122.820 0.001 0.000 1.865 184 A HA -0.236 4.084 4.320 -0.001 0.000 0.217 184 A C 2.408 179.992 177.584 0.001 0.000 1.191 184 A CA 1.689 53.726 52.037 0.001 0.000 0.623 184 A CB -0.607 18.393 19.000 0.001 0.000 0.826 184 A HN 0.289 nan 8.150 nan 0.000 0.444 185 R N -0.844 119.656 120.500 0.001 0.000 2.088 185 R HA -0.108 4.231 4.340 -0.001 0.000 0.232 185 R C 2.087 178.388 176.300 0.001 0.000 1.136 185 R CA 1.639 57.740 56.100 0.001 0.000 0.926 185 R CB -0.928 29.372 30.300 0.001 0.000 0.837 185 R HN 0.345 nan 8.270 nan 0.000 0.429 186 V N 1.740 121.655 119.914 0.001 0.000 2.317 186 V HA -0.274 3.846 4.120 -0.001 0.000 0.251 186 V C 2.237 178.332 176.094 0.002 0.000 1.065 186 V CA 1.872 64.173 62.300 0.001 0.000 1.049 186 V CB -0.462 31.362 31.823 0.001 0.000 0.651 186 V HN 0.324 nan 8.190 nan 0.000 0.450 187 L N -0.869 120.356 121.223 0.002 0.000 2.249 187 L HA 0.022 4.361 4.340 -0.001 0.000 0.207 187 L C 2.447 179.318 176.870 0.002 0.000 1.090 187 L CA 0.881 55.722 54.840 0.002 0.000 0.802 187 L CB -0.437 41.624 42.059 0.002 0.000 0.947 187 L HN 0.296 nan 8.230 nan 0.000 0.453 188 E N 0.125 120.327 120.200 0.002 0.000 2.216 188 E HA -0.150 4.199 4.350 -0.001 0.000 0.192 188 E C 2.263 178.864 176.600 0.002 0.000 0.988 188 E CA 0.878 57.279 56.400 0.002 0.000 0.834 188 E CB 0.085 29.786 29.700 0.002 0.000 0.772 188 E HN 0.147 nan 8.360 nan 0.000 0.479 189 S N -0.875 114.826 115.700 0.002 0.000 2.428 189 S HA 0.038 4.508 4.470 -0.001 0.000 0.230 189 S C 0.894 175.496 174.600 0.002 0.000 1.014 189 S CA 0.545 58.746 58.200 0.002 0.000 0.957 189 S CB 0.029 63.230 63.200 0.002 0.000 0.784 189 S HN 0.293 nan 8.310 nan 0.000 0.499 190 L N 1.198 122.422 121.223 0.002 0.000 3.100 190 L HA 0.438 4.778 4.340 -0.001 0.000 0.259 190 L C 0.022 176.894 176.870 0.003 0.000 1.316 190 L CA -0.325 54.516 54.840 0.003 0.000 0.992 190 L CB 0.944 43.005 42.059 0.002 0.000 1.390 190 L HN 0.083 nan 8.230 nan 0.000 0.550 206 I N 1.159 121.730 120.570 0.001 0.000 2.722 206 I HA 0.753 4.923 4.170 -0.001 0.000 0.295 206 I C -0.556 175.562 176.117 0.001 0.000 1.161 206 I CA -1.115 60.186 61.300 0.001 0.000 1.032 206 I CB 2.493 40.493 38.000 0.001 0.000 1.244 206 I HN 0.229 nan 8.210 nan 0.000 0.421 207 V N 2.890 122.804 119.914 0.000 0.000 2.888 207 V HA 0.685 4.804 4.120 -0.001 0.000 0.309 207 V C -0.105 175.989 176.094 -0.000 0.000 1.114 207 V CA -0.715 61.585 62.300 -0.000 0.000 0.940 207 V CB 1.906 33.728 31.823 -0.001 0.000 1.021 207 V HN 0.864 nan 8.190 nan 0.000 0.426 208 A N 1.577 124.397 122.820 0.000 0.000 2.302 208 A HA 0.697 5.016 4.320 -0.001 0.000 0.285 208 A C -0.473 177.111 177.584 -0.000 0.000 1.105 208 A CA -0.185 51.852 52.037 0.000 0.000 0.816 208 A CB 0.694 19.694 19.000 0.000 0.000 1.067 208 A HN 0.835 nan 8.150 nan 0.000 0.489 209 D N 1.123 121.523 120.400 -0.000 0.000 2.464 209 D HA 0.188 4.827 4.640 -0.001 0.000 0.243 209 D C 0.592 176.892 176.300 -0.000 0.000 1.104 209 D CA -0.321 53.679 54.000 -0.000 0.000 0.883 209 D CB 0.743 41.543 40.800 -0.000 0.000 1.050 209 D HN 0.488 nan 8.370 nan 0.000 0.524 210 E N 2.429 122.629 120.200 0.000 0.000 2.160 210 E HA -0.193 4.157 4.350 -0.001 0.000 0.195 210 E C 1.642 178.242 176.600 0.000 0.000 0.991 210 E CA 0.640 57.041 56.400 0.000 0.000 0.810 210 E CB 0.292 29.992 29.700 0.000 0.000 0.742 210 E HN 0.532 nan 8.360 nan 0.000 0.466 211 R N 0.419 120.920 120.500 0.000 0.000 2.070 211 R HA -0.098 4.241 4.340 -0.001 0.000 0.233 211 R C 2.162 178.462 176.300 0.000 0.000 1.137 211 R CA 2.037 58.137 56.100 0.000 0.000 0.945 211 R CB -0.152 30.148 30.300 0.000 0.000 0.845 211 R HN 0.207 nan 8.270 nan 0.000 0.430 212 T N -2.453 112.101 114.554 0.000 0.000 3.122 212 T HA 0.062 4.411 4.350 -0.001 0.000 0.250 212 T C 0.217 174.917 174.700 0.000 0.000 1.067 212 T CA 0.181 62.281 62.100 0.000 0.000 0.966 212 T CB -0.230 68.638 68.868 0.000 0.000 1.002 212 T HN 0.412 nan 8.240 nan 0.000 0.542 213 N N 1.270 119.970 118.700 0.000 0.000 2.678 213 N HA -0.187 4.552 4.740 -0.001 0.000 0.268 213 N C -0.910 174.601 175.510 0.000 0.000 1.010 213 N CA 0.749 53.799 53.050 0.000 0.000 0.784 213 N CB -1.254 37.233 38.487 0.000 0.000 0.905 213 N HN 0.636 nan 8.380 nan 0.000 0.552 214 S N -0.957 114.743 115.700 0.000 0.000 2.704 214 S HA 0.782 5.251 4.470 -0.001 0.000 0.296 214 S C -0.526 174.074 174.600 0.000 0.000 1.138 214 S CA -0.805 57.395 58.200 0.000 0.000 0.875 214 S CB 2.328 65.528 63.200 0.000 0.000 1.151 214 S HN 0.098 nan 8.310 nan 0.000 0.500 215 V N 1.512 121.426 119.914 0.000 0.000 2.555 215 V HA 0.522 4.642 4.120 -0.001 0.000 0.302 215 V C -1.196 174.898 176.094 -0.000 0.000 1.038 215 V CA -0.592 61.708 62.300 0.000 0.000 0.887 215 V CB 1.412 33.236 31.823 0.001 0.000 0.991 215 V HN 0.718 nan 8.190 nan 0.000 0.434 216 I N 4.822 125.392 120.570 -0.000 0.000 2.359 216 I HA 0.401 4.571 4.170 -0.001 0.000 0.284 216 I C -0.179 175.937 176.117 -0.001 0.000 1.018 216 I CA -0.153 61.146 61.300 -0.001 0.000 1.173 216 I CB 1.596 39.595 38.000 -0.002 0.000 1.326 216 I HN 0.376 nan 8.210 nan 0.000 0.462 217 V N 6.209 126.123 119.914 -0.001 0.000 2.532 217 V HA 0.786 4.906 4.120 -0.001 0.000 0.295 217 V C -0.142 175.951 176.094 -0.002 0.000 1.041 217 V CA -0.049 62.251 62.300 -0.000 0.000 0.926 217 V CB 1.938 33.761 31.823 0.001 0.000 0.992 217 V HN 0.822 nan 8.190 nan 0.000 0.457 218 S N 4.301 120.000 115.700 -0.002 0.000 2.614 218 S HA 0.980 5.449 4.470 -0.001 0.000 0.288 218 S C -0.350 174.249 174.600 -0.002 0.000 1.137 218 S CA 0.020 58.218 58.200 -0.004 0.000 0.992 218 S CB 1.539 64.734 63.200 -0.008 0.000 1.026 218 S HN 1.682 nan 8.310 nan 0.000 0.486 219 G N 1.889 110.688 108.800 -0.002 0.000 2.348 219 G HA2 0.478 4.438 3.960 -0.001 0.000 0.296 219 G HA3 0.478 4.438 3.960 -0.001 0.000 0.296 219 G C -2.101 172.803 174.900 0.007 0.000 1.258 219 G CA -0.393 44.709 45.100 0.004 0.000 0.868 219 G HN 0.846 nan 8.290 nan 0.000 0.488 220 D N -0.130 120.282 120.400 0.019 0.000 2.348 220 D HA 0.466 5.106 4.640 -0.001 0.000 0.249 220 D C -1.760 174.551 176.300 0.019 0.000 1.110 220 D CA -1.651 52.365 54.000 0.026 0.000 0.967 220 D CB 1.101 41.928 40.800 0.045 0.000 1.139 220 D HN 0.048 nan 8.370 nan 0.000 0.466 221 P HA -0.271 nan 4.420 nan 0.000 0.219 221 P C 1.271 178.578 177.300 0.013 0.000 1.158 221 P CA 3.025 66.133 63.100 0.014 0.000 0.895 221 P CB -0.061 31.649 31.700 0.016 0.000 0.792 222 A N -1.291 121.538 122.820 0.015 0.000 1.858 222 A HA -0.194 4.126 4.320 -0.001 0.000 0.216 222 A C 2.268 179.858 177.584 0.011 0.000 1.190 222 A CA 2.684 54.729 52.037 0.013 0.000 0.617 222 A CB -1.781 17.227 19.000 0.014 0.000 0.827 222 A HN 0.209 nan 8.150 nan 0.000 0.443 223 T N -0.702 113.859 114.554 0.013 0.000 2.951 223 T HA -0.040 4.309 4.350 -0.001 0.000 0.268 223 T C 2.025 176.730 174.700 0.008 0.000 1.073 223 T CA 1.251 63.357 62.100 0.011 0.000 1.134 223 T CB -0.138 68.738 68.868 0.013 0.000 0.884 223 T HN 0.458 nan 8.240 nan 0.000 0.479 224 R N 0.874 121.379 120.500 0.008 0.000 2.062 224 R HA -0.018 4.321 4.340 -0.001 0.000 0.226 224 R C 2.210 178.513 176.300 0.005 0.000 1.125 224 R CA 1.081 57.184 56.100 0.006 0.000 0.966 224 R CB -0.242 30.061 30.300 0.005 0.000 0.861 224 R HN 0.243 nan 8.270 nan 0.000 0.433 225 D N 1.032 121.435 120.400 0.006 0.000 2.160 225 D HA -0.209 4.430 4.640 -0.001 0.000 0.189 225 D C 1.723 178.026 176.300 0.005 0.000 1.003 225 D CA 1.557 55.560 54.000 0.005 0.000 0.846 225 D CB -0.074 40.730 40.800 0.006 0.000 0.949 225 D HN 0.141 nan 8.370 nan 0.000 0.446 226 K N -0.326 120.077 120.400 0.005 0.000 2.044 226 K HA -0.111 4.208 4.320 -0.001 0.000 0.210 226 K C 2.333 178.936 176.600 0.004 0.000 1.049 226 K CA 1.125 57.415 56.287 0.005 0.000 0.927 226 K CB -0.169 32.334 32.500 0.006 0.000 0.713 226 K HN 0.214 nan 8.250 nan 0.000 0.443 227 M N -0.173 119.430 119.600 0.004 0.000 2.254 227 M HA -0.096 4.383 4.480 -0.001 0.000 0.265 227 M C 2.307 178.609 176.300 0.003 0.000 1.066 227 M CA 1.062 56.365 55.300 0.004 0.000 1.123 227 M CB -0.131 32.471 32.600 0.004 0.000 1.388 227 M HN 0.109 nan 8.290 nan 0.000 0.425 228 R N 0.482 120.984 120.500 0.003 0.000 2.083 228 R HA -0.140 4.199 4.340 -0.001 0.000 0.237 228 R C 2.241 178.542 176.300 0.003 0.000 1.137 228 R CA 1.655 57.756 56.100 0.003 0.000 0.951 228 R CB -0.050 30.252 30.300 0.003 0.000 0.851 228 R HN 0.339 nan 8.270 nan 0.000 0.434 229 R N 0.129 120.631 120.500 0.003 0.000 2.073 229 R HA -0.161 4.178 4.340 -0.001 0.000 0.234 229 R C 2.348 178.649 176.300 0.002 0.000 1.134 229 R CA 1.345 57.447 56.100 0.003 0.000 0.952 229 R CB -0.593 29.709 30.300 0.003 0.000 0.850 229 R HN 0.173 nan 8.270 nan 0.000 0.433 230 L N 1.423 122.648 121.223 0.003 0.000 2.046 230 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 230 L C 2.009 178.880 176.870 0.002 0.000 1.077 230 L CA 1.612 56.453 54.840 0.002 0.000 0.747 230 L CB -0.422 41.639 42.059 0.003 0.000 0.896 230 L HN 0.136 nan 8.230 nan 0.000 0.432 231 I N -0.746 119.826 120.570 0.002 0.000 2.208 231 I HA -0.292 3.878 4.170 -0.001 0.000 0.245 231 I C 2.578 178.696 176.117 0.002 0.000 1.097 231 I CA 1.042 62.343 61.300 0.002 0.000 1.363 231 I CB -0.415 37.586 38.000 0.002 0.000 1.051 231 I HN 0.252 nan 8.210 nan 0.000 0.413 232 R N 0.627 121.128 120.500 0.002 0.000 2.120 232 R HA -0.119 4.220 4.340 -0.001 0.000 0.234 232 R C 2.306 178.607 176.300 0.002 0.000 1.123 232 R CA 1.126 57.227 56.100 0.002 0.000 0.975 232 R CB -0.419 29.883 30.300 0.002 0.000 0.866 232 R HN 0.452 nan 8.270 nan 0.000 0.446 233 R N 0.402 120.903 120.500 0.002 0.000 2.148 233 R HA 0.022 4.362 4.340 -0.001 0.000 0.223 233 R C 1.263 177.564 176.300 0.001 0.000 1.088 233 R CA 0.627 56.728 56.100 0.002 0.000 0.985 233 R CB -0.084 30.217 30.300 0.002 0.000 0.880 233 R HN 0.120 nan 8.270 nan 0.000 0.451 234 L N 1.284 122.508 121.223 0.001 0.000 2.939 234 L HA 0.146 4.485 4.340 -0.001 0.000 0.239 234 L C -0.615 176.256 176.870 0.001 0.000 1.325 234 L CA 0.014 54.855 54.840 0.001 0.000 1.170 234 L CB -0.219 41.841 42.059 0.001 0.000 1.538 234 L HN -0.018 nan 8.230 nan 0.000 0.452 235 D N 0.000 120.401 120.400 0.001 0.000 6.856 235 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 235 D CA 0.000 54.001 54.000 0.001 0.000 0.868 235 D CB 0.000 40.801 40.800 0.001 0.000 0.688 235 D HN 0.000 nan 8.370 nan 0.000 0.683