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 2d5z_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY 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 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.102 176.094 0.014 0.000 1.182 1 V CA 0.000 62.301 62.300 0.002 0.000 1.235 1 V CB 0.000 31.823 31.823 0.001 0.000 1.184 2 L N 3.503 124.742 121.223 0.027 0.000 2.281 2 L HA 0.613 5.996 4.340 1.738 0.000 0.285 2 L C 1.076 177.960 176.870 0.024 0.000 1.074 2 L CA 0.128 54.992 54.840 0.039 0.000 0.817 2 L CB 1.493 43.593 42.059 0.069 0.000 1.168 2 L HN 1.050 nan 8.230 nan 0.000 0.434 3 S N 3.226 118.936 115.700 0.017 0.000 2.614 3 S HA 0.286 5.799 4.470 1.738 0.000 0.265 3 S C -1.787 172.817 174.600 0.007 0.000 1.303 3 S CA -1.119 57.086 58.200 0.009 0.000 1.000 3 S CB 1.104 64.306 63.200 0.004 0.000 0.935 3 S HN 0.376 nan 8.310 nan 0.000 0.551 4 P HA -0.156 nan 4.420 nan 0.000 0.216 4 P C 1.648 178.946 177.300 -0.003 0.000 1.157 4 P CA 2.286 65.386 63.100 -0.001 0.000 0.880 4 P CB -0.316 31.383 31.700 -0.001 0.000 0.791 5 A N -0.312 122.506 122.820 -0.003 0.000 1.908 5 A HA -0.245 5.118 4.320 1.738 0.000 0.218 5 A C 2.053 179.634 177.584 -0.004 0.000 1.181 5 A CA 2.148 54.182 52.037 -0.005 0.000 0.627 5 A CB -1.432 17.565 19.000 -0.005 0.000 0.818 5 A HN 0.120 nan 8.150 nan 0.000 0.445 6 D N -0.103 120.298 120.400 0.001 0.000 2.104 6 D HA -0.153 5.530 4.640 1.738 0.000 0.194 6 D C 1.945 178.239 176.300 -0.010 0.000 0.994 6 D CA 1.642 55.646 54.000 0.007 0.000 0.830 6 D CB -0.301 40.515 40.800 0.027 0.000 0.959 6 D HN 0.520 nan 8.370 nan 0.000 0.452 7 K N 0.119 120.511 120.400 -0.012 0.000 2.057 7 K HA -0.081 5.282 4.320 1.738 0.000 0.207 7 K C 2.263 178.836 176.600 -0.044 0.000 1.049 7 K CA 1.292 57.557 56.287 -0.035 0.000 0.931 7 K CB -0.253 32.236 32.500 -0.018 0.000 0.714 7 K HN 0.032 nan 8.250 nan 0.000 0.440 8 T N 1.506 116.045 114.554 -0.024 0.000 2.684 8 T HA -0.128 5.265 4.350 1.738 0.000 0.267 8 T C 1.582 176.273 174.700 -0.016 0.000 1.036 8 T CA 1.530 63.619 62.100 -0.018 0.000 1.148 8 T CB -0.322 68.540 68.868 -0.010 0.000 0.863 8 T HN 0.203 nan 8.240 nan 0.000 0.436 9 N N 0.882 119.573 118.700 -0.014 0.000 2.069 9 N HA -0.076 5.707 4.740 1.738 0.000 0.191 9 N C 1.993 177.499 175.510 -0.007 0.000 1.031 9 N CA 0.844 53.891 53.050 -0.005 0.000 0.852 9 N CB -0.880 37.605 38.487 -0.004 0.000 1.018 9 N HN 0.208 nan 8.380 nan 0.000 0.423 10 V N 1.622 121.503 119.914 -0.055 0.000 2.295 10 V HA -0.195 4.968 4.120 1.738 0.000 0.246 10 V C 2.201 178.247 176.094 -0.080 0.000 1.049 10 V CA 1.499 63.719 62.300 -0.133 0.000 1.024 10 V CB -0.381 31.210 31.823 -0.386 0.000 0.648 10 V HN 0.313 nan 8.190 nan 0.000 0.447 11 K N 0.128 120.485 120.400 -0.073 0.000 2.097 11 K HA -0.145 5.218 4.320 1.738 0.000 0.206 11 K C 2.294 178.917 176.600 0.038 0.000 1.049 11 K CA 1.486 57.764 56.287 -0.014 0.000 0.933 11 K CB -0.391 32.092 32.500 -0.029 0.000 0.717 11 K HN 0.489 nan 8.250 nan 0.000 0.442 12 A N 1.478 124.314 122.820 0.028 0.000 1.873 12 A HA -0.089 5.274 4.320 1.738 0.000 0.215 12 A C 2.377 179.997 177.584 0.060 0.000 1.186 12 A CA 1.798 53.857 52.037 0.036 0.000 0.616 12 A CB -0.696 18.320 19.000 0.026 0.000 0.823 12 A HN 0.324 nan 8.150 nan 0.000 0.442 13 A N -1.642 121.231 122.820 0.088 0.000 1.873 13 A HA -0.174 5.189 4.320 1.738 0.000 0.215 13 A C 2.165 179.840 177.584 0.150 0.000 1.186 13 A CA 1.322 53.436 52.037 0.128 0.000 0.616 13 A CB -0.928 18.177 19.000 0.175 0.000 0.823 13 A HN 0.818 nan 8.150 nan 0.000 0.442 14 W N 0.777 122.070 121.300 -0.010 0.000 2.425 14 W HA -0.098 5.604 4.660 1.737 0.000 0.277 14 W C 2.027 178.545 176.519 -0.002 0.000 1.231 14 W CA 1.234 58.575 57.345 -0.006 0.000 1.248 14 W CB -0.229 29.190 29.460 -0.068 0.000 1.117 14 W HN 0.406 nan 8.180 nan 0.000 0.568 15 G N 0.562 109.409 108.800 0.077 0.000 2.422 15 G HA2 -0.248 4.755 3.960 1.738 0.000 0.218 15 G HA3 -0.248 4.755 3.960 1.738 0.000 0.218 15 G C 1.591 176.456 174.900 -0.059 0.000 1.140 15 G CA 0.560 45.663 45.100 0.005 0.000 0.775 15 G HN -0.009 nan 8.290 nan 0.000 0.545 16 K N 0.335 120.706 120.400 -0.049 0.000 2.217 16 K HA 0.098 5.461 4.320 1.738 0.000 0.202 16 K C 2.602 179.138 176.600 -0.107 0.000 1.051 16 K CA 0.248 56.505 56.287 -0.050 0.000 0.952 16 K CB -0.362 32.134 32.500 -0.007 0.000 0.736 16 K HN 0.274 nan 8.250 nan 0.000 0.453 17 V N 0.398 120.176 119.914 -0.226 0.000 2.261 17 V HA -0.195 4.968 4.120 1.738 0.000 0.246 17 V C 1.839 177.712 176.094 -0.368 0.000 1.047 17 V CA 1.833 63.898 62.300 -0.391 0.000 1.015 17 V CB -1.132 30.193 31.823 -0.829 0.000 0.642 17 V HN 0.580 nan 8.190 nan 0.000 0.446 18 G N 0.185 108.775 108.800 -0.351 0.000 2.651 18 G HA2 -0.362 4.641 3.960 1.738 0.000 0.315 18 G HA3 -0.362 4.641 3.960 1.738 0.000 0.315 18 G C 1.106 175.858 174.900 -0.246 0.000 1.258 18 G CA 0.816 45.785 45.100 -0.218 0.000 1.002 18 G HN 1.249 nan 8.290 nan 0.000 0.551 19 A N -0.906 121.782 122.820 -0.220 0.000 2.216 19 A HA 0.147 5.510 4.320 1.738 0.000 0.214 19 A C 1.723 179.045 177.584 -0.438 0.000 1.160 19 A CA 1.829 53.696 52.037 -0.284 0.000 0.725 19 A CB -0.513 18.324 19.000 -0.272 0.000 0.784 19 A HN 0.712 nan 8.150 nan 0.000 0.472 20 H N -0.808 117.972 119.070 -0.483 0.000 2.547 20 H HA 0.191 5.789 4.556 1.737 0.000 0.266 20 H C 2.312 177.106 175.328 -0.889 0.000 0.988 20 H CA 0.590 56.175 56.048 -0.772 0.000 1.147 20 H CB -0.040 28.997 29.762 -1.209 0.000 1.365 20 H HN 0.577 nan 8.280 nan 0.000 0.589 21 A N 1.205 123.717 122.820 -0.514 0.000 1.869 21 A HA -0.222 5.141 4.320 1.738 0.000 0.218 21 A C 2.790 180.284 177.584 -0.150 0.000 1.203 21 A CA 2.013 53.842 52.037 -0.347 0.000 0.638 21 A CB -1.286 17.617 19.000 -0.162 0.000 0.831 21 A HN 0.472 nan 8.150 nan 0.000 0.450 22 G N -0.947 107.783 108.800 -0.116 0.000 2.446 22 G HA2 -0.282 4.721 3.960 1.738 0.000 0.217 22 G HA3 -0.282 4.721 3.960 1.738 0.000 0.217 22 G C 1.503 176.388 174.900 -0.025 0.000 1.168 22 G CA 1.194 46.270 45.100 -0.041 0.000 0.771 22 G HN 0.714 nan 8.290 nan 0.000 0.551 23 E N -0.554 119.600 120.200 -0.077 0.000 2.058 23 E HA -0.198 5.195 4.350 1.738 0.000 0.194 23 E C 2.194 178.884 176.600 0.150 0.000 0.997 23 E CA 1.079 57.485 56.400 0.010 0.000 0.801 23 E CB -0.223 29.468 29.700 -0.014 0.000 0.746 23 E HN 0.491 nan 8.360 nan 0.000 0.450 24 Y N -0.002 120.238 120.300 -0.100 0.000 2.293 24 Y HA 0.025 5.617 4.550 1.736 0.000 0.291 24 Y C 2.491 178.387 175.900 -0.007 0.000 1.137 24 Y CA 0.925 58.965 58.100 -0.100 0.000 1.202 24 Y CB -1.259 37.092 38.460 -0.181 0.000 0.990 24 Y HN 0.168 nan 8.280 nan 0.000 0.537 25 G N -0.249 108.654 108.800 0.173 0.000 2.418 25 G HA2 -0.182 4.821 3.960 1.738 0.000 0.217 25 G HA3 -0.182 4.821 3.960 1.738 0.000 0.217 25 G C 1.967 176.909 174.900 0.071 0.000 1.158 25 G CA 1.156 46.330 45.100 0.123 0.000 0.771 25 G HN 0.442 nan 8.290 nan 0.000 0.545 26 A N 0.666 123.530 122.820 0.073 0.000 1.898 26 A HA -0.007 5.356 4.320 1.738 0.000 0.216 26 A C 2.150 179.767 177.584 0.056 0.000 1.181 26 A CA 1.992 54.067 52.037 0.064 0.000 0.620 26 A CB -0.455 18.578 19.000 0.055 0.000 0.819 26 A HN 0.489 nan 8.150 nan 0.000 0.442 27 E N -0.009 120.239 120.200 0.080 0.000 2.077 27 E HA -0.134 5.259 4.350 1.738 0.000 0.193 27 E C 2.122 178.735 176.600 0.022 0.000 0.989 27 E CA 1.099 57.544 56.400 0.076 0.000 0.800 27 E CB -0.279 29.488 29.700 0.111 0.000 0.746 27 E HN 0.514 nan 8.360 nan 0.000 0.452 28 A N 1.125 123.952 122.820 0.013 0.000 1.902 28 A HA -0.163 5.200 4.320 1.738 0.000 0.217 28 A C 2.224 179.739 177.584 -0.116 0.000 1.181 28 A CA 1.266 53.285 52.037 -0.031 0.000 0.623 28 A CB -0.710 18.296 19.000 0.010 0.000 0.818 28 A HN 0.323 nan 8.150 nan 0.000 0.443 29 L N -0.873 120.253 121.223 -0.160 0.000 2.012 29 L HA -0.241 5.142 4.340 1.738 0.000 0.210 29 L C 2.697 179.243 176.870 -0.540 0.000 1.073 29 L CA 2.003 56.575 54.840 -0.445 0.000 0.748 29 L CB -0.548 41.319 42.059 -0.319 0.000 0.891 29 L HN 0.601 nan 8.230 nan 0.000 0.431 30 E N 0.325 120.449 120.200 -0.126 0.000 2.085 30 E HA -0.253 5.140 4.350 1.738 0.000 0.194 30 E C 2.365 178.975 176.600 0.016 0.000 0.994 30 E CA 1.215 57.655 56.400 0.065 0.000 0.801 30 E CB 0.073 29.860 29.700 0.145 0.000 0.743 30 E HN 0.347 nan 8.360 nan 0.000 0.453 31 R N 0.000 120.480 120.500 -0.033 0.000 2.091 31 R HA -0.169 5.214 4.340 1.738 0.000 0.238 31 R C 2.573 178.858 176.300 -0.025 0.000 1.136 31 R CA 1.887 57.967 56.100 -0.034 0.000 0.959 31 R CB -0.387 29.885 30.300 -0.047 0.000 0.856 31 R HN 0.362 nan 8.270 nan 0.000 0.437 32 M N 0.034 119.594 119.600 -0.067 0.000 2.086 32 M HA -0.156 5.367 4.480 1.738 0.000 0.261 32 M C 1.426 177.788 176.300 0.104 0.000 1.067 32 M CA 1.777 57.103 55.300 0.044 0.000 1.116 32 M CB -0.035 32.487 32.600 -0.129 0.000 1.348 32 M HN 0.007 nan 8.290 nan 0.000 0.407 33 F N 0.721 120.721 119.950 0.085 0.000 2.216 33 F HA -0.146 5.393 4.527 1.685 0.000 0.300 33 F C 2.064 177.886 175.800 0.036 0.000 1.085 33 F CA 1.161 59.199 58.000 0.063 0.000 1.326 33 F CB -1.049 37.960 39.000 0.015 0.000 1.027 33 F HN 0.171 nan 8.300 nan 0.000 0.497 34 L N -1.668 119.657 121.223 0.170 0.000 2.127 34 L HA -0.097 5.286 4.340 1.738 0.000 0.203 34 L C 2.369 179.202 176.870 -0.062 0.000 1.080 34 L CA 0.952 55.825 54.840 0.054 0.000 0.768 34 L CB -0.683 41.392 42.059 0.027 0.000 0.924 34 L HN -0.022 nan 8.230 nan 0.000 0.444 35 S N -0.745 114.843 115.700 -0.187 0.000 2.414 35 S HA 0.064 5.577 4.470 1.738 0.000 0.227 35 S C 0.233 174.362 174.600 -0.785 0.000 1.022 35 S CA 0.756 58.613 58.200 -0.572 0.000 0.958 35 S CB 0.093 62.777 63.200 -0.861 0.000 0.797 35 S HN 0.186 nan 8.310 nan 0.000 0.493 36 F N 0.533 120.542 119.950 0.099 0.000 2.660 36 F HA 0.401 5.971 4.527 1.737 0.000 0.352 36 F C -2.401 173.487 175.800 0.146 0.000 1.257 36 F CA -2.406 55.659 58.000 0.107 0.000 1.200 36 F CB 1.031 40.092 39.000 0.101 0.000 1.473 36 F HN -0.072 nan 8.300 nan 0.000 0.561 37 P HA -0.158 nan 4.420 nan 0.000 0.221 37 P C 1.783 179.201 177.300 0.198 0.000 1.145 37 P CA 1.610 64.824 63.100 0.189 0.000 0.795 37 P CB -0.098 31.667 31.700 0.108 0.000 0.775 38 T N -3.652 111.025 114.554 0.204 0.000 2.929 38 T HA -0.164 5.229 4.350 1.738 0.000 0.271 38 T C 1.684 176.521 174.700 0.228 0.000 1.085 38 T CA 1.878 64.079 62.100 0.168 0.000 1.125 38 T CB -1.824 67.133 68.868 0.148 0.000 0.874 38 T HN 0.240 nan 8.240 nan 0.000 0.494 39 T N 0.313 115.078 114.554 0.352 0.000 2.929 39 T HA -0.008 5.385 4.350 1.738 0.000 0.271 39 T C 1.768 176.825 174.700 0.595 0.000 1.085 39 T CA 0.786 63.194 62.100 0.513 0.000 1.125 39 T CB -0.510 68.648 68.868 0.484 0.000 0.874 39 T HN 0.473 nan 8.240 nan 0.000 0.494 40 K N 1.334 121.961 120.400 0.378 0.000 2.360 40 K HA -0.063 5.300 4.320 1.738 0.000 0.201 40 K C 2.588 179.259 176.600 0.118 0.000 1.046 40 K CA 1.540 57.918 56.287 0.153 0.000 0.945 40 K CB -0.499 31.988 32.500 -0.023 0.000 0.750 40 K HN 0.699 nan 8.250 nan 0.000 0.464 41 T N -1.669 112.906 114.554 0.034 0.000 2.977 41 T HA -0.162 5.231 4.350 1.738 0.000 0.271 41 T C 1.468 176.000 174.700 -0.280 0.000 1.105 41 T CA 0.915 62.917 62.100 -0.164 0.000 1.116 41 T CB -0.318 68.371 68.868 -0.299 0.000 0.878 41 T HN 0.180 nan 8.240 nan 0.000 0.509 42 Y N 0.096 120.409 120.300 0.021 0.000 2.511 42 Y HA 0.399 5.000 4.550 0.086 0.000 0.279 42 Y C 0.523 176.083 175.900 -0.566 0.000 1.157 42 Y CA -0.735 57.209 58.100 -0.259 0.000 1.300 42 Y CB 0.018 38.274 38.460 -0.340 0.000 1.052 42 Y HN 0.265 nan 8.280 nan 0.000 0.529 43 F N -0.048 119.865 119.950 -0.062 0.000 2.688 43 F HA 0.335 5.875 4.527 1.687 0.000 0.376 43 F C -1.792 173.907 175.800 -0.167 0.000 1.428 43 F CA -1.995 55.811 58.000 -0.324 0.000 1.156 43 F CB 0.574 39.181 39.000 -0.656 0.000 1.141 43 F HN -0.128 nan 8.300 nan 0.000 0.521 44 P HA -0.179 nan 4.420 nan 0.000 0.223 44 P C 1.162 178.572 177.300 0.183 0.000 1.151 44 P CA 1.549 64.720 63.100 0.118 0.000 0.787 44 P CB -0.136 31.612 31.700 0.081 0.000 0.788 45 H N -2.866 116.278 119.070 0.123 0.000 2.539 45 H HA 0.185 5.778 4.556 1.727 0.000 0.267 45 H C 0.008 175.548 175.328 0.354 0.000 0.982 45 H CA -0.498 55.663 56.048 0.188 0.000 1.146 45 H CB -0.767 29.096 29.762 0.167 0.000 1.382 45 H HN -0.001 nan 8.280 nan 0.000 0.577 46 F N 2.289 122.062 119.950 -0.295 0.000 2.397 46 F HA 0.216 5.807 4.527 1.772 0.000 0.331 46 F C 0.465 176.186 175.800 -0.132 0.000 1.090 46 F CA -1.655 56.208 58.000 -0.228 0.000 1.065 46 F CB 1.313 40.172 39.000 -0.236 0.000 1.184 46 F HN 0.003 nan 8.300 nan 0.000 0.499 47 D N 3.239 123.630 120.400 -0.015 0.000 2.325 47 D HA 0.168 5.851 4.640 1.738 0.000 0.251 47 D C 0.251 176.533 176.300 -0.030 0.000 1.196 47 D CA 0.180 54.162 54.000 -0.031 0.000 0.866 47 D CB 0.617 41.382 40.800 -0.059 0.000 1.101 47 D HN 0.520 nan 8.370 nan 0.000 0.476 48 L N 2.615 123.811 121.223 -0.045 0.000 2.667 48 L HA 0.098 5.481 4.340 1.738 0.000 0.232 48 L C 0.992 177.855 176.870 -0.011 0.000 1.138 48 L CA -0.294 54.491 54.840 -0.092 0.000 0.921 48 L CB -0.195 41.683 42.059 -0.302 0.000 1.180 48 L HN 0.329 nan 8.230 nan 0.000 0.487 49 S N -1.668 114.037 115.700 0.007 0.000 2.576 49 S HA -0.018 5.495 4.470 1.738 0.000 0.272 49 S C 0.073 174.722 174.600 0.081 0.000 1.352 49 S CA -0.454 57.776 58.200 0.049 0.000 1.021 49 S CB 0.384 63.605 63.200 0.034 0.000 0.887 49 S HN 0.311 nan 8.310 nan 0.000 0.542 50 H N 0.822 119.911 119.070 0.030 0.000 3.070 50 H HA 0.389 5.987 4.556 1.736 0.000 0.313 50 H C 1.552 176.896 175.328 0.027 0.000 0.997 50 H CA 1.592 57.662 56.048 0.038 0.000 1.438 50 H CB -0.282 29.499 29.762 0.031 0.000 1.455 50 H HN 1.143 nan 8.280 nan 0.000 0.575 51 G N 3.059 111.574 108.800 -0.476 0.000 2.194 51 G HA2 -0.321 4.682 3.960 1.738 0.000 0.236 51 G HA3 -0.321 4.682 3.960 1.738 0.000 0.236 51 G C 0.457 175.272 174.900 -0.141 0.000 0.987 51 G CA 0.349 45.256 45.100 -0.321 0.000 0.635 51 G HN 1.107 nan 8.290 nan 0.000 0.520 52 S N 0.489 116.132 115.700 -0.094 0.000 2.568 52 S HA 0.616 6.130 4.470 1.738 0.000 0.282 52 S C 1.799 176.348 174.600 -0.085 0.000 1.338 52 S CA 0.632 58.787 58.200 -0.075 0.000 1.045 52 S CB 1.614 64.773 63.200 -0.067 0.000 0.873 52 S HN 1.787 nan 8.310 nan 0.000 0.516 53 A N 2.796 125.558 122.820 -0.097 0.000 1.902 53 A HA -0.094 5.269 4.320 1.738 0.000 0.217 53 A C 2.327 179.833 177.584 -0.130 0.000 1.181 53 A CA 1.629 53.609 52.037 -0.094 0.000 0.623 53 A CB -0.969 17.979 19.000 -0.086 0.000 0.818 53 A HN 0.950 nan 8.150 nan 0.000 0.443 54 Q N -0.652 118.994 119.800 -0.257 0.000 2.119 54 Q HA -0.094 5.289 4.340 1.738 0.000 0.201 54 Q C 2.106 177.954 176.000 -0.252 0.000 0.972 54 Q CA 1.592 57.089 55.803 -0.510 0.000 0.847 54 Q CB -0.241 27.791 28.738 -1.176 0.000 0.903 54 Q HN 0.496 nan 8.270 nan 0.000 0.433 55 V N 1.091 120.969 119.914 -0.060 0.000 2.379 55 V HA -0.241 4.922 4.120 1.738 0.000 0.245 55 V C 1.977 178.158 176.094 0.145 0.000 1.044 55 V CA 1.649 64.061 62.300 0.185 0.000 1.036 55 V CB -0.378 31.558 31.823 0.188 0.000 0.664 55 V HN 0.291 nan 8.190 nan 0.000 0.453 56 K N 0.363 120.792 120.400 0.047 0.000 2.026 56 K HA -0.125 5.238 4.320 1.738 0.000 0.208 56 K C 2.268 178.905 176.600 0.061 0.000 1.048 56 K CA 1.584 57.892 56.287 0.034 0.000 0.929 56 K CB -0.680 31.814 32.500 -0.011 0.000 0.713 56 K HN 0.546 nan 8.250 nan 0.000 0.439 57 G N 0.431 109.268 108.800 0.062 0.000 2.418 57 G HA2 -0.293 4.710 3.960 1.738 0.000 0.217 57 G HA3 -0.293 4.710 3.960 1.738 0.000 0.217 57 G C 1.336 176.345 174.900 0.180 0.000 1.158 57 G CA 1.135 46.288 45.100 0.089 0.000 0.771 57 G HN 0.344 nan 8.290 nan 0.000 0.545 58 H N 0.697 119.871 119.070 0.173 0.000 2.395 58 H HA 0.059 5.656 4.556 1.734 0.000 0.299 58 H C 2.665 178.109 175.328 0.193 0.000 1.070 58 H CA 1.641 57.850 56.048 0.268 0.000 1.356 58 H CB -0.516 29.540 29.762 0.489 0.000 1.401 58 H HN 0.218 nan 8.280 nan 0.000 0.524 59 G N 0.322 109.182 108.800 0.101 0.000 2.440 59 G HA2 -0.340 4.663 3.960 1.738 0.000 0.218 59 G HA3 -0.340 4.663 3.960 1.738 0.000 0.218 59 G C 1.764 176.676 174.900 0.020 0.000 1.154 59 G CA 1.117 46.233 45.100 0.027 0.000 0.767 59 G HN 0.360 nan 8.290 nan 0.000 0.552 60 K N 0.905 121.327 120.400 0.038 0.000 2.097 60 K HA 0.014 5.377 4.320 1.738 0.000 0.206 60 K C 2.388 179.016 176.600 0.046 0.000 1.049 60 K CA 1.338 57.649 56.287 0.039 0.000 0.933 60 K CB -0.276 32.244 32.500 0.032 0.000 0.717 60 K HN 0.293 nan 8.250 nan 0.000 0.442 61 K N -0.276 120.143 120.400 0.032 0.000 2.026 61 K HA -0.084 5.279 4.320 1.738 0.000 0.208 61 K C 1.982 178.589 176.600 0.011 0.000 1.048 61 K CA 1.530 57.840 56.287 0.039 0.000 0.929 61 K CB -0.226 32.320 32.500 0.077 0.000 0.713 61 K HN -0.050 nan 8.250 nan 0.000 0.439 62 V N 1.470 121.335 119.914 -0.082 0.000 2.295 62 V HA -0.272 4.891 4.120 1.738 0.000 0.246 62 V C 2.383 178.521 176.094 0.073 0.000 1.049 62 V CA 2.101 64.377 62.300 -0.040 0.000 1.024 62 V CB -0.730 31.026 31.823 -0.111 0.000 0.648 62 V HN 0.373 nan 8.190 nan 0.000 0.447 63 A N -0.121 122.781 122.820 0.137 0.000 1.902 63 A HA -0.252 5.111 4.320 1.738 0.000 0.217 63 A C 1.988 179.761 177.584 0.315 0.000 1.181 63 A CA 2.056 54.282 52.037 0.315 0.000 0.623 63 A CB -0.658 18.506 19.000 0.273 0.000 0.818 63 A HN 0.534 nan 8.150 nan 0.000 0.443 64 D N 0.031 120.544 120.400 0.188 0.000 2.144 64 D HA -0.033 5.650 4.640 1.738 0.000 0.199 64 D C 2.202 178.583 176.300 0.134 0.000 0.984 64 D CA 1.433 55.530 54.000 0.162 0.000 0.834 64 D CB -0.399 40.466 40.800 0.109 0.000 0.955 64 D HN 0.425 nan 8.370 nan 0.000 0.465 65 A N 0.592 123.472 122.820 0.099 0.000 1.902 65 A HA -0.117 5.247 4.320 1.738 0.000 0.217 65 A C 2.366 179.970 177.584 0.034 0.000 1.181 65 A CA 0.856 52.933 52.037 0.066 0.000 0.623 65 A CB -0.742 18.293 19.000 0.058 0.000 0.818 65 A HN 0.210 nan 8.150 nan 0.000 0.443 66 L N -0.779 120.443 121.223 -0.002 0.000 2.046 66 L HA -0.175 5.209 4.340 1.738 0.000 0.208 66 L C 2.782 179.527 176.870 -0.209 0.000 1.077 66 L CA 1.785 56.528 54.840 -0.162 0.000 0.747 66 L CB -1.017 40.787 42.059 -0.425 0.000 0.896 66 L HN 0.338 nan 8.230 nan 0.000 0.432 67 T N -0.613 113.956 114.554 0.024 0.000 2.720 67 T HA -0.205 5.188 4.350 1.738 0.000 0.268 67 T C 1.695 176.464 174.700 0.115 0.000 1.037 67 T CA 1.804 64.011 62.100 0.178 0.000 1.144 67 T CB -0.333 68.766 68.868 0.385 0.000 0.864 67 T HN 0.299 nan 8.240 nan 0.000 0.444 68 N N 1.369 120.146 118.700 0.128 0.000 2.120 68 N HA -0.041 5.743 4.740 1.738 0.000 0.188 68 N C 1.928 177.568 175.510 0.217 0.000 1.024 68 N CA 1.546 54.705 53.050 0.181 0.000 0.852 68 N CB -0.491 38.073 38.487 0.127 0.000 1.003 68 N HN 0.349 nan 8.380 nan 0.000 0.424 69 A N -0.002 122.897 122.820 0.131 0.000 1.902 69 A HA -0.084 5.279 4.320 1.738 0.000 0.217 69 A C 2.431 180.137 177.584 0.203 0.000 1.181 69 A CA 1.723 53.860 52.037 0.167 0.000 0.623 69 A CB -0.941 18.137 19.000 0.129 0.000 0.818 69 A HN 0.184 nan 8.150 nan 0.000 0.443 70 V N -0.155 119.804 119.914 0.075 0.000 2.343 70 V HA -0.246 4.917 4.120 1.738 0.000 0.247 70 V C 2.999 179.072 176.094 -0.035 0.000 1.051 70 V CA 1.894 64.134 62.300 -0.099 0.000 1.036 70 V CB -1.217 30.442 31.823 -0.272 0.000 0.654 70 V HN 0.609 nan 8.190 nan 0.000 0.451 71 A N -0.900 121.918 122.820 -0.004 0.000 2.125 71 A HA -0.172 5.191 4.320 1.738 0.000 0.219 71 A C 1.298 178.659 177.584 -0.372 0.000 1.156 71 A CA 1.516 53.464 52.037 -0.149 0.000 0.671 71 A CB -0.549 18.373 19.000 -0.130 0.000 0.794 71 A HN 0.778 nan 8.150 nan 0.000 0.459 72 H N -2.362 116.725 119.070 0.027 0.000 2.674 72 H HA 0.307 5.905 4.556 1.738 0.000 0.235 72 H C 0.837 176.187 175.328 0.037 0.000 1.330 72 H CA -0.039 56.026 56.048 0.028 0.000 1.052 72 H CB 0.480 30.258 29.762 0.026 0.000 1.954 72 H HN 0.076 nan 8.280 nan 0.000 0.566 73 V N 0.104 120.076 119.914 0.096 0.000 2.594 73 V HA -0.193 4.970 4.120 1.738 0.000 0.253 73 V C 1.107 177.251 176.094 0.084 0.000 1.069 73 V CA 2.038 64.400 62.300 0.103 0.000 1.082 73 V CB 0.100 31.952 31.823 0.048 0.000 0.680 73 V HN 0.556 nan 8.190 nan 0.000 0.469 74 D N 0.506 120.945 120.400 0.064 0.000 2.347 74 D HA 0.009 5.692 4.640 1.738 0.000 0.213 74 D C 0.662 176.994 176.300 0.053 0.000 0.985 74 D CA 1.114 55.143 54.000 0.049 0.000 0.879 74 D CB 0.060 40.880 40.800 0.034 0.000 0.919 74 D HN 0.799 nan 8.370 nan 0.000 0.526 75 D N -0.266 120.180 120.400 0.076 0.000 3.060 75 D HA 0.039 5.722 4.640 1.738 0.000 0.326 75 D C 1.013 177.343 176.300 0.050 0.000 1.253 75 D CA -0.167 53.868 54.000 0.058 0.000 0.737 75 D CB -0.316 40.519 40.800 0.057 0.000 1.260 75 D HN -0.042 nan 8.370 nan 0.000 0.542 76 M N -0.059 119.566 119.600 0.042 0.000 2.159 76 M HA -0.014 5.509 4.480 1.738 0.000 0.263 76 M C -0.864 175.423 176.300 -0.022 0.000 1.063 76 M CA 1.631 56.941 55.300 0.017 0.000 1.110 76 M CB -1.257 31.346 32.600 0.005 0.000 1.374 76 M HN 0.097 nan 8.290 nan 0.000 0.411 77 P HA -0.159 nan 4.420 nan 0.000 0.216 77 P C 0.961 178.243 177.300 -0.030 0.000 1.153 77 P CA 1.339 64.418 63.100 -0.035 0.000 0.858 77 P CB -0.229 31.454 31.700 -0.028 0.000 0.789 78 N N -0.895 117.790 118.700 -0.025 0.000 2.135 78 N HA -0.102 5.681 4.740 1.738 0.000 0.186 78 N C 1.710 177.181 175.510 -0.066 0.000 1.027 78 N CA 1.294 54.324 53.050 -0.034 0.000 0.849 78 N CB -0.375 38.098 38.487 -0.024 0.000 1.002 78 N HN -0.002 nan 8.380 nan 0.000 0.425 79 A N 0.640 123.402 122.820 -0.097 0.000 1.978 79 A HA -0.096 5.267 4.320 1.738 0.000 0.220 79 A C 1.522 179.043 177.584 -0.105 0.000 1.170 79 A CA 1.227 53.153 52.037 -0.185 0.000 0.636 79 A CB -0.154 18.703 19.000 -0.239 0.000 0.810 79 A HN 0.171 nan 8.150 nan 0.000 0.448 80 L N -0.720 120.468 121.223 -0.058 0.000 2.818 80 L HA 0.230 5.613 4.340 1.738 0.000 0.243 80 L C 2.039 178.900 176.870 -0.015 0.000 1.185 80 L CA 0.859 55.680 54.840 -0.033 0.000 0.988 80 L CB -0.277 41.756 42.059 -0.043 0.000 1.292 80 L HN 0.358 nan 8.230 nan 0.000 0.519 81 S N 0.467 116.156 115.700 -0.018 0.000 2.359 81 S HA -0.218 5.295 4.470 1.738 0.000 0.224 81 S C 2.239 176.850 174.600 0.019 0.000 1.035 81 S CA 1.639 59.837 58.200 -0.003 0.000 1.018 81 S CB 0.160 63.358 63.200 -0.004 0.000 0.876 81 S HN 0.490 nan 8.310 nan 0.000 0.448 82 A N 0.800 123.635 122.820 0.024 0.000 1.930 82 A HA 0.059 5.422 4.320 1.738 0.000 0.217 82 A C 2.115 179.738 177.584 0.065 0.000 1.175 82 A CA 1.413 53.475 52.037 0.042 0.000 0.627 82 A CB -0.726 18.296 19.000 0.037 0.000 0.815 82 A HN 0.532 nan 8.150 nan 0.000 0.443 83 L N 0.670 121.941 121.223 0.079 0.000 2.109 83 L HA -0.104 5.279 4.340 1.738 0.000 0.207 83 L C 2.871 179.869 176.870 0.214 0.000 1.086 83 L CA 2.470 57.406 54.840 0.160 0.000 0.760 83 L CB -0.568 41.578 42.059 0.145 0.000 0.910 83 L HN 0.534 nan 8.230 nan 0.000 0.437 84 S N -1.829 113.924 115.700 0.089 0.000 2.383 84 S HA -0.162 5.351 4.470 1.738 0.000 0.227 84 S C 1.728 176.323 174.600 -0.008 0.000 1.026 84 S CA 1.004 59.234 58.200 0.049 0.000 0.981 84 S CB -0.630 62.559 63.200 -0.019 0.000 0.818 84 S HN 0.414 nan 8.310 nan 0.000 0.472 85 D N 1.688 122.074 120.400 -0.024 0.000 2.104 85 D HA -0.060 5.623 4.640 1.738 0.000 0.194 85 D C 1.876 178.106 176.300 -0.118 0.000 0.994 85 D CA 1.090 55.031 54.000 -0.098 0.000 0.830 85 D CB -0.574 40.282 40.800 0.094 0.000 0.959 85 D HN 0.373 nan 8.370 nan 0.000 0.452 86 L N 0.192 121.418 121.223 0.005 0.000 2.056 86 L HA -0.151 5.232 4.340 1.738 0.000 0.207 86 L C 1.993 178.801 176.870 -0.104 0.000 1.078 86 L CA 1.901 56.722 54.840 -0.032 0.000 0.749 86 L CB -0.530 41.508 42.059 -0.035 0.000 0.901 86 L HN 0.053 nan 8.230 nan 0.000 0.433 87 H N -0.879 118.189 119.070 -0.003 0.000 2.389 87 H HA 0.061 5.650 4.556 1.722 0.000 0.299 87 H C 2.160 177.400 175.328 -0.148 0.000 1.081 87 H CA 1.406 57.488 56.048 0.056 0.000 1.345 87 H CB -0.285 29.638 29.762 0.268 0.000 1.393 87 H HN 0.488 nan 8.280 nan 0.000 0.520 88 A N 0.299 123.003 122.820 -0.193 0.000 1.930 88 A HA -0.153 5.210 4.320 1.738 0.000 0.217 88 A C 1.443 178.742 177.584 -0.474 0.000 1.175 88 A CA 1.609 53.281 52.037 -0.609 0.000 0.627 88 A CB -0.176 18.503 19.000 -0.536 0.000 0.815 88 A HN 0.451 nan 8.150 nan 0.000 0.443 89 H N -1.915 117.069 119.070 -0.142 0.000 2.639 89 H HA 0.217 5.818 4.556 1.741 0.000 0.267 89 H C 1.721 176.986 175.328 -0.105 0.000 0.958 89 H CA 1.300 57.281 56.048 -0.112 0.000 1.221 89 H CB 0.367 30.091 29.762 -0.064 0.000 1.446 89 H HN 0.595 nan 8.280 nan 0.000 0.512 90 K N 0.335 120.722 120.400 -0.022 0.000 2.431 90 K HA 0.173 5.536 4.320 1.738 0.000 0.213 90 K C 1.837 178.384 176.600 -0.088 0.000 1.258 90 K CA 0.018 56.276 56.287 -0.048 0.000 0.845 90 K CB 0.282 32.753 32.500 -0.048 0.000 1.498 90 K HN -0.060 nan 8.250 nan 0.000 0.451 91 L N 1.066 122.210 121.223 -0.132 0.000 2.027 91 L HA 0.019 5.402 4.340 1.738 0.000 0.206 91 L C 0.551 177.390 176.870 -0.051 0.000 1.074 91 L CA 1.067 55.826 54.840 -0.134 0.000 0.745 91 L CB -0.341 41.563 42.059 -0.258 0.000 0.898 91 L HN 0.309 nan 8.230 nan 0.000 0.433 92 R N -0.696 119.761 120.500 -0.072 0.000 3.422 92 R HA -0.130 5.253 4.340 1.738 0.000 0.267 92 R C -0.621 175.751 176.300 0.120 0.000 1.074 92 R CA -0.179 55.866 56.100 -0.092 0.000 0.718 92 R CB -2.109 28.138 30.300 -0.088 0.000 1.157 92 R HN 0.095 nan 8.270 nan 0.000 0.440 93 V N 1.339 121.346 119.914 0.155 0.000 2.521 93 V HA -0.018 5.145 4.120 1.738 0.000 0.286 93 V C 1.225 177.481 176.094 0.269 0.000 1.034 93 V CA -0.021 62.230 62.300 -0.082 0.000 1.045 93 V CB 1.118 32.750 31.823 -0.319 0.000 0.974 93 V HN 0.199 nan 8.190 nan 0.000 0.480 94 D N 6.708 127.266 120.400 0.263 0.000 2.493 94 D HA 0.009 5.692 4.640 1.738 0.000 0.240 94 D C -1.538 174.907 176.300 0.242 0.000 1.142 94 D CA -1.063 53.111 54.000 0.290 0.000 0.872 94 D CB 1.775 42.731 40.800 0.261 0.000 1.173 94 D HN 0.274 nan 8.370 nan 0.000 0.467 95 P HA -0.172 nan 4.420 nan 0.000 0.218 95 P C 1.487 178.883 177.300 0.160 0.000 1.146 95 P CA 0.385 63.544 63.100 0.098 0.000 0.813 95 P CB 0.238 31.853 31.700 -0.142 0.000 0.778 96 V N 0.044 120.012 119.914 0.090 0.000 2.594 96 V HA -0.224 4.939 4.120 1.738 0.000 0.253 96 V C 1.828 177.930 176.094 0.014 0.000 1.069 96 V CA 1.854 64.177 62.300 0.038 0.000 1.082 96 V CB -1.016 30.819 31.823 0.020 0.000 0.680 96 V HN 0.159 nan 8.190 nan 0.000 0.469 97 N N -0.272 118.438 118.700 0.016 0.000 2.381 97 N HA -0.134 5.649 4.740 1.738 0.000 0.182 97 N C 1.622 177.016 175.510 -0.193 0.000 1.025 97 N CA 1.548 54.534 53.050 -0.108 0.000 0.888 97 N CB -0.302 38.080 38.487 -0.176 0.000 0.965 97 N HN 0.538 nan 8.380 nan 0.000 0.438 98 F N 1.838 121.719 119.950 -0.114 0.000 2.234 98 F HA -0.041 5.560 4.527 1.789 0.000 0.299 98 F C 2.317 178.053 175.800 -0.107 0.000 1.087 98 F CA 0.921 58.846 58.000 -0.124 0.000 1.340 98 F CB -0.098 38.800 39.000 -0.169 0.000 1.031 98 F HN -0.068 nan 8.300 nan 0.000 0.500 99 K N 0.250 120.680 120.400 0.050 0.000 2.097 99 K HA -0.100 5.263 4.320 1.738 0.000 0.205 99 K C 2.006 178.567 176.600 -0.065 0.000 1.050 99 K CA 1.133 57.411 56.287 -0.014 0.000 0.938 99 K CB -0.354 32.115 32.500 -0.051 0.000 0.718 99 K HN 0.284 nan 8.250 nan 0.000 0.442 100 L N 0.523 121.643 121.223 -0.172 0.000 2.017 100 L HA -0.189 5.194 4.340 1.738 0.000 0.208 100 L C 2.443 179.281 176.870 -0.053 0.000 1.073 100 L CA 0.696 55.354 54.840 -0.304 0.000 0.745 100 L CB -0.518 41.264 42.059 -0.462 0.000 0.894 100 L HN 0.162 nan 8.230 nan 0.000 0.432 101 L N -0.530 120.657 121.223 -0.060 0.000 2.056 101 L HA -0.121 5.262 4.340 1.738 0.000 0.207 101 L C 2.602 179.483 176.870 0.019 0.000 1.078 101 L CA 1.635 56.455 54.840 -0.034 0.000 0.749 101 L CB -0.530 41.469 42.059 -0.099 0.000 0.901 101 L HN 0.066 nan 8.230 nan 0.000 0.433 102 S N -1.103 114.619 115.700 0.036 0.000 2.359 102 S HA -0.304 5.209 4.470 1.738 0.000 0.224 102 S C 1.964 176.635 174.600 0.118 0.000 1.035 102 S CA 1.612 59.854 58.200 0.070 0.000 1.018 102 S CB -0.645 62.593 63.200 0.064 0.000 0.876 102 S HN 0.782 nan 8.310 nan 0.000 0.448 103 H N 0.417 119.514 119.070 0.045 0.000 2.353 103 H HA -0.061 5.535 4.556 1.732 0.000 0.300 103 H C 2.116 177.497 175.328 0.088 0.000 1.090 103 H CA 1.786 57.883 56.048 0.082 0.000 1.327 103 H CB -0.751 29.064 29.762 0.088 0.000 1.383 103 H HN 0.374 nan 8.280 nan 0.000 0.508 104 C N -0.015 119.272 119.300 -0.022 0.000 2.435 104 C HA -0.015 5.488 4.460 1.738 0.000 0.279 104 C C 2.928 177.868 174.990 -0.083 0.000 1.321 104 C CA 0.685 59.650 59.018 -0.089 0.000 1.752 104 C CB -1.098 26.659 27.740 0.028 0.000 1.959 104 C HN 0.555 nan 8.230 nan 0.000 0.500 105 L N -0.033 121.184 121.223 -0.010 0.000 2.056 105 L HA -0.138 5.245 4.340 1.738 0.000 0.207 105 L C 2.599 179.488 176.870 0.032 0.000 1.078 105 L CA 1.264 56.135 54.840 0.052 0.000 0.749 105 L CB -0.527 41.604 42.059 0.119 0.000 0.901 105 L HN 0.358 nan 8.230 nan 0.000 0.433 106 L N -0.902 120.328 121.223 0.013 0.000 2.012 106 L HA -0.234 5.149 4.340 1.738 0.000 0.210 106 L C 2.541 179.257 176.870 -0.257 0.000 1.073 106 L CA 1.162 55.994 54.840 -0.012 0.000 0.748 106 L CB -0.422 41.684 42.059 0.077 0.000 0.891 106 L HN 0.099 nan 8.230 nan 0.000 0.431 107 V N -0.600 119.129 119.914 -0.307 0.000 2.343 107 V HA -0.299 4.864 4.120 1.738 0.000 0.247 107 V C 2.536 178.429 176.094 -0.334 0.000 1.051 107 V CA 2.330 64.413 62.300 -0.362 0.000 1.036 107 V CB -0.705 30.903 31.823 -0.359 0.000 0.654 107 V HN 0.494 nan 8.190 nan 0.000 0.451 108 T N 0.379 114.794 114.554 -0.233 0.000 2.708 108 T HA -0.143 5.250 4.350 1.738 0.000 0.266 108 T C 1.889 176.435 174.700 -0.258 0.000 1.037 108 T CA 1.598 63.583 62.100 -0.192 0.000 1.146 108 T CB -0.305 68.506 68.868 -0.095 0.000 0.865 108 T HN 0.294 nan 8.240 nan 0.000 0.435 109 L N 0.734 121.817 121.223 -0.233 0.000 2.046 109 L HA -0.112 5.271 4.340 1.738 0.000 0.208 109 L C 3.065 179.663 176.870 -0.454 0.000 1.077 109 L CA 1.256 55.962 54.840 -0.223 0.000 0.747 109 L CB -0.714 41.346 42.059 0.001 0.000 0.896 109 L HN 0.246 nan 8.230 nan 0.000 0.432 110 A N 0.087 122.376 122.820 -0.886 0.000 1.908 110 A HA -0.207 5.156 4.320 1.738 0.000 0.218 110 A C 2.429 179.685 177.584 -0.546 0.000 1.181 110 A CA 1.867 53.214 52.037 -1.149 0.000 0.627 110 A CB -0.705 17.508 19.000 -1.311 0.000 0.818 110 A HN 0.422 nan 8.150 nan 0.000 0.445 111 A N -2.358 120.177 122.820 -0.475 0.000 2.168 111 A HA -0.042 5.321 4.320 1.738 0.000 0.215 111 A C 1.756 178.996 177.584 -0.573 0.000 1.152 111 A CA 1.227 52.985 52.037 -0.465 0.000 0.716 111 A CB -0.518 18.192 19.000 -0.483 0.000 0.794 111 A HN 0.674 nan 8.150 nan 0.000 0.465 112 H N -1.759 117.090 119.070 -0.369 0.000 2.986 112 H HA 0.330 5.928 4.556 1.737 0.000 0.267 112 H C -0.248 174.964 175.328 -0.192 0.000 1.072 112 H CA 0.146 55.992 56.048 -0.337 0.000 1.202 112 H CB 0.547 29.913 29.762 -0.661 0.000 1.535 112 H HN 0.312 nan 8.280 nan 0.000 0.522 113 L N 3.037 124.216 121.223 -0.075 0.000 2.784 113 L HA 0.216 5.599 4.340 1.738 0.000 0.241 113 L C -1.599 175.285 176.870 0.024 0.000 1.352 113 L CA -1.278 53.564 54.840 0.004 0.000 0.911 113 L CB 1.268 43.369 42.059 0.070 0.000 1.227 113 L HN -0.092 nan 8.230 nan 0.000 0.501 114 P HA -0.235 nan 4.420 nan 0.000 0.216 114 P C 1.357 178.687 177.300 0.050 0.000 1.150 114 P CA 1.548 64.655 63.100 0.011 0.000 0.843 114 P CB 0.523 32.215 31.700 -0.014 0.000 0.787 115 A N -0.057 122.791 122.820 0.046 0.000 1.878 115 A HA -0.082 5.281 4.320 1.738 0.000 0.213 115 A C 2.100 179.726 177.584 0.070 0.000 1.192 115 A CA 1.193 53.259 52.037 0.049 0.000 0.619 115 A CB -0.819 18.200 19.000 0.032 0.000 0.837 115 A HN 0.080 nan 8.150 nan 0.000 0.446 116 E N -1.099 119.156 120.200 0.092 0.000 2.230 116 E HA 0.078 5.471 4.350 1.738 0.000 0.192 116 E C 0.336 177.023 176.600 0.144 0.000 0.987 116 E CA 0.111 56.572 56.400 0.102 0.000 0.841 116 E CB -0.166 29.594 29.700 0.100 0.000 0.783 116 E HN 0.500 nan 8.360 nan 0.000 0.481 117 F N 2.762 122.723 119.950 0.017 0.000 2.668 117 F HA 0.063 5.632 4.527 1.737 0.000 0.365 117 F C 0.453 176.282 175.800 0.049 0.000 1.165 117 F CA -0.346 57.668 58.000 0.024 0.000 1.344 117 F CB -0.774 38.216 39.000 -0.017 0.000 1.658 117 F HN -0.182 nan 8.300 nan 0.000 0.620 118 T N 0.217 114.736 114.554 -0.059 0.000 2.766 118 T HA 0.179 5.572 4.350 1.738 0.000 0.295 118 T C -1.454 173.152 174.700 -0.157 0.000 1.024 118 T CA -1.398 60.664 62.100 -0.063 0.000 1.018 118 T CB 1.038 69.887 68.868 -0.032 0.000 1.002 118 T HN 0.094 nan 8.240 nan 0.000 0.532 119 P HA -0.060 nan 4.420 nan 0.000 0.216 119 P C 1.663 178.887 177.300 -0.126 0.000 1.153 119 P CA 1.655 64.691 63.100 -0.107 0.000 0.858 119 P CB -0.344 31.316 31.700 -0.068 0.000 0.789 120 A N -0.847 121.920 122.820 -0.089 0.000 1.930 120 A HA -0.128 5.235 4.320 1.738 0.000 0.217 120 A C 2.308 179.850 177.584 -0.070 0.000 1.175 120 A CA 1.657 53.652 52.037 -0.070 0.000 0.627 120 A CB -1.582 17.391 19.000 -0.044 0.000 0.815 120 A HN 0.047 nan 8.150 nan 0.000 0.443 121 V N -0.672 119.187 119.914 -0.092 0.000 2.453 121 V HA -0.240 4.923 4.120 1.738 0.000 0.247 121 V C 2.349 178.373 176.094 -0.117 0.000 1.048 121 V CA 2.057 64.310 62.300 -0.079 0.000 1.049 121 V CB -1.042 30.748 31.823 -0.055 0.000 0.672 121 V HN 0.857 nan 8.190 nan 0.000 0.457 122 H N 0.515 119.291 119.070 -0.490 0.000 2.319 122 H HA -0.224 5.374 4.556 1.737 0.000 0.297 122 H C 2.260 177.483 175.328 -0.174 0.000 1.097 122 H CA 1.650 57.340 56.048 -0.596 0.000 1.285 122 H CB 0.072 29.350 29.762 -0.807 0.000 1.368 122 H HN 0.410 nan 8.280 nan 0.000 0.495 123 A N 0.064 122.862 122.820 -0.035 0.000 1.877 123 A HA -0.181 5.182 4.320 1.738 0.000 0.216 123 A C 2.594 180.200 177.584 0.036 0.000 1.186 123 A CA 1.891 53.905 52.037 -0.039 0.000 0.620 123 A CB -0.778 18.172 19.000 -0.084 0.000 0.822 123 A HN 0.515 nan 8.150 nan 0.000 0.443 124 S N -0.171 115.549 115.700 0.033 0.000 2.368 124 S HA -0.054 5.459 4.470 1.738 0.000 0.224 124 S C 1.825 176.501 174.600 0.126 0.000 1.029 124 S CA 1.350 59.586 58.200 0.059 0.000 0.988 124 S CB -0.454 62.762 63.200 0.028 0.000 0.838 124 S HN 0.485 nan 8.310 nan 0.000 0.462 125 L N 1.218 122.530 121.223 0.148 0.000 2.083 125 L HA -0.167 5.216 4.340 1.738 0.000 0.209 125 L C 2.365 179.397 176.870 0.270 0.000 1.083 125 L CA 1.370 56.356 54.840 0.243 0.000 0.752 125 L CB -0.509 41.715 42.059 0.274 0.000 0.899 125 L HN 0.242 nan 8.230 nan 0.000 0.433 126 D N 0.032 120.568 120.400 0.227 0.000 2.117 126 D HA -0.168 5.515 4.640 1.738 0.000 0.198 126 D C 2.175 178.549 176.300 0.123 0.000 0.982 126 D CA 1.205 55.320 54.000 0.192 0.000 0.828 126 D CB 0.171 41.096 40.800 0.207 0.000 0.967 126 D HN 0.104 nan 8.370 nan 0.000 0.464 127 K N -0.733 119.734 120.400 0.112 0.000 2.057 127 K HA -0.147 5.216 4.320 1.738 0.000 0.207 127 K C 2.079 178.733 176.600 0.089 0.000 1.049 127 K CA 1.013 57.347 56.287 0.077 0.000 0.931 127 K CB -0.376 32.166 32.500 0.069 0.000 0.714 127 K HN 0.189 nan 8.250 nan 0.000 0.440 128 F N 1.959 121.908 119.950 -0.001 0.000 2.095 128 F HA -0.192 5.381 4.527 1.744 0.000 0.298 128 F C 1.725 177.503 175.800 -0.038 0.000 1.104 128 F CA 1.427 59.412 58.000 -0.025 0.000 1.232 128 F CB -0.270 38.713 39.000 -0.029 0.000 0.987 128 F HN -0.106 nan 8.300 nan 0.000 0.475 129 L N -0.098 121.039 121.223 -0.143 0.000 2.093 129 L HA -0.143 5.240 4.340 1.738 0.000 0.208 129 L C 2.790 179.537 176.870 -0.205 0.000 1.085 129 L CA 1.040 55.732 54.840 -0.248 0.000 0.755 129 L CB -1.229 40.818 42.059 -0.020 0.000 0.904 129 L HN 0.263 nan 8.230 nan 0.000 0.435 130 A N -0.947 121.805 122.820 -0.113 0.000 1.930 130 A HA -0.206 5.158 4.320 1.738 0.000 0.217 130 A C 2.550 180.035 177.584 -0.165 0.000 1.175 130 A CA 1.924 53.897 52.037 -0.107 0.000 0.627 130 A CB -0.601 18.367 19.000 -0.054 0.000 0.815 130 A HN 0.327 nan 8.150 nan 0.000 0.443 131 S N -0.612 114.980 115.700 -0.181 0.000 2.356 131 S HA -0.136 5.377 4.470 1.738 0.000 0.223 131 S C 1.942 176.377 174.600 -0.275 0.000 1.032 131 S CA 1.636 59.720 58.200 -0.194 0.000 1.005 131 S CB -0.471 62.648 63.200 -0.136 0.000 0.867 131 S HN 0.306 nan 8.310 nan 0.000 0.449 132 V N 1.365 121.027 119.914 -0.420 0.000 2.287 132 V HA -0.151 5.012 4.120 1.738 0.000 0.248 132 V C 2.613 178.512 176.094 -0.326 0.000 1.053 132 V CA 2.228 64.281 62.300 -0.412 0.000 1.027 132 V CB -1.057 30.422 31.823 -0.575 0.000 0.646 132 V HN 0.474 nan 8.190 nan 0.000 0.447 133 S N -0.420 115.099 115.700 -0.301 0.000 2.370 133 S HA -0.232 5.281 4.470 1.738 0.000 0.226 133 S C 2.072 176.365 174.600 -0.512 0.000 1.033 133 S CA 2.035 60.008 58.200 -0.379 0.000 1.011 133 S CB -0.486 62.588 63.200 -0.210 0.000 0.852 133 S HN 0.696 nan 8.310 nan 0.000 0.457 134 T N 2.067 116.413 114.554 -0.348 0.000 2.708 134 T HA -0.072 5.321 4.350 1.738 0.000 0.266 134 T C 1.941 176.462 174.700 -0.297 0.000 1.037 134 T CA 1.321 63.238 62.100 -0.306 0.000 1.146 134 T CB -0.438 68.307 68.868 -0.205 0.000 0.865 134 T HN 0.196 nan 8.240 nan 0.000 0.435 135 V N 1.564 121.323 119.914 -0.258 0.000 2.343 135 V HA -0.105 5.058 4.120 1.738 0.000 0.247 135 V C 2.446 178.399 176.094 -0.236 0.000 1.051 135 V CA 1.449 63.627 62.300 -0.204 0.000 1.036 135 V CB -0.671 31.053 31.823 -0.164 0.000 0.654 135 V HN 0.458 nan 8.190 nan 0.000 0.451 136 L N 0.652 121.672 121.223 -0.339 0.000 2.265 136 L HA -0.107 5.276 4.340 1.738 0.000 0.215 136 L C 2.227 178.845 176.870 -0.419 0.000 1.117 136 L CA 1.820 56.438 54.840 -0.370 0.000 0.782 136 L CB -0.745 41.032 42.059 -0.470 0.000 0.914 136 L HN 0.599 nan 8.230 nan 0.000 0.441 137 T N -5.584 108.607 114.554 -0.605 0.000 3.054 137 T HA 0.038 5.431 4.350 1.738 0.000 0.255 137 T C 1.716 176.213 174.700 -0.338 0.000 1.035 137 T CA 0.369 62.008 62.100 -0.768 0.000 0.941 137 T CB 0.149 68.333 68.868 -1.140 0.000 1.026 137 T HN 0.289 nan 8.240 nan 0.000 0.533 138 S N 1.895 117.477 115.700 -0.197 0.000 2.469 138 S HA 0.008 5.521 4.470 1.738 0.000 0.238 138 S C 1.505 176.097 174.600 -0.012 0.000 0.998 138 S CA 0.367 58.505 58.200 -0.104 0.000 0.957 138 S CB -0.441 62.700 63.200 -0.098 0.000 0.764 138 S HN 0.586 nan 8.310 nan 0.000 0.514 139 K N -0.700 119.729 120.400 0.050 0.000 2.414 139 K HA 0.289 5.652 4.320 1.738 0.000 0.204 139 K C 0.370 177.039 176.600 0.116 0.000 1.026 139 K CA -0.257 56.065 56.287 0.059 0.000 1.108 139 K CB 0.054 32.543 32.500 -0.019 0.000 0.855 139 K HN 0.206 nan 8.250 nan 0.000 0.517 140 Y N 2.044 122.301 120.300 -0.073 0.000 2.274 140 Y HA -0.162 5.417 4.550 1.715 0.000 0.290 140 Y C 1.064 176.967 175.900 0.005 0.000 1.145 140 Y CA 0.954 59.030 58.100 -0.040 0.000 1.203 140 Y CB 0.102 38.534 38.460 -0.046 0.000 0.984 140 Y HN 0.120 nan 8.280 nan 0.000 0.533 141 R N 0.000 120.590 120.500 0.151 0.000 2.786 141 R HA 0.000 5.383 4.340 1.738 0.000 0.208 141 R CA 0.000 56.155 56.100 0.091 0.000 0.921 141 R CB 0.000 30.350 30.300 0.083 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535