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 1hqm_1_A DATA FIRST_RESID 6 DATA SEQUENCE LKAPVFTATT QGDHYGEFVL EPLERGFGVT LGNPLRRILL SSIPGTAVTS DATA SEQUENCE VYIEDVLHEF STIPGVKEDV VEIILNLKEL VVRFLDPRWR TTLILRAEGP DATA SEQUENCE KEVRAVDFTP SADVEIMNPD LHIATLEEGG KLYMEVRVDR GVGYVPAERH DATA SEQUENCE GIKDRINAIP VDAIFSPVRR VAFQVEDTRL GQRTDLDKLT LRIWTDGSVT DATA SEQUENCE PLEALNQAVA ILKEHLNYFA NPE 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.859 176.870 -0.018 0.000 1.165 6 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 6 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 7 K N -1.715 118.670 120.400 -0.025 0.000 3.595 7 K HA -0.027 4.293 4.320 -0.001 0.000 0.284 7 K C 0.245 176.836 176.600 -0.017 0.000 1.150 7 K CA 1.910 58.184 56.287 -0.021 0.000 1.056 7 K CB -1.118 31.374 32.500 -0.014 0.000 1.354 7 K HN 2.831 nan 8.250 nan 0.000 0.448 8 A N -0.554 122.258 122.820 -0.014 0.000 2.583 8 A HA 0.569 4.889 4.320 -0.001 0.000 0.292 8 A C -2.756 174.830 177.584 0.004 0.000 1.045 8 A CA -0.922 51.112 52.037 -0.005 0.000 0.672 8 A CB 1.281 20.282 19.000 0.002 0.000 1.283 8 A HN -0.058 nan 8.150 nan 0.000 0.419 9 P HA 0.702 nan 4.420 nan 0.000 0.346 9 P C -0.730 176.604 177.300 0.058 0.000 1.306 9 P CA -0.316 62.806 63.100 0.036 0.000 0.778 9 P CB 0.793 32.522 31.700 0.048 0.000 1.710 10 V N -0.137 119.829 119.914 0.086 0.000 2.564 10 V HA 0.138 4.257 4.120 -0.001 0.000 0.259 10 V C -0.329 175.857 176.094 0.153 0.000 0.936 10 V CA -0.385 61.972 62.300 0.095 0.000 0.867 10 V CB 0.105 31.959 31.823 0.053 0.000 1.076 10 V HN 0.340 nan 8.190 nan 0.000 0.476 11 F N 3.974 123.933 119.950 0.015 0.000 2.574 11 F HA 0.230 4.756 4.527 -0.001 0.000 0.332 11 F C 1.245 177.064 175.800 0.033 0.000 1.289 11 F CA 0.346 58.361 58.000 0.025 0.000 1.029 11 F CB -0.447 38.558 39.000 0.009 0.000 1.346 11 F HN 0.479 nan 8.300 nan 0.000 0.647 12 T N 3.304 117.738 114.554 -0.200 0.000 2.715 12 T HA 0.560 4.909 4.350 -0.001 0.000 0.320 12 T C 0.343 174.749 174.700 -0.490 0.000 1.046 12 T CA 0.089 62.040 62.100 -0.249 0.000 0.983 12 T CB 0.862 69.664 68.868 -0.109 0.000 1.183 12 T HN 0.661 nan 8.240 nan 0.000 0.522 13 A N 0.653 123.328 122.820 -0.241 0.000 2.942 13 A HA 0.397 4.717 4.320 -0.001 0.000 0.229 13 A C 0.207 177.828 177.584 0.061 0.000 1.326 13 A CA -0.705 51.292 52.037 -0.068 0.000 1.355 13 A CB -0.606 18.218 19.000 -0.293 0.000 1.231 13 A HN 0.606 nan 8.150 nan 0.000 0.851 14 T N 2.211 116.757 114.554 -0.014 0.000 2.708 14 T HA 0.151 4.501 4.350 -0.001 0.000 0.257 14 T C 1.114 175.814 174.700 0.000 0.000 1.002 14 T CA 1.899 63.971 62.100 -0.046 0.000 1.269 14 T CB -0.253 68.544 68.868 -0.118 0.000 0.966 14 T HN 0.707 nan 8.240 nan 0.000 0.534 15 T N 2.991 117.590 114.554 0.076 0.000 3.768 15 T HA 0.311 4.661 4.350 -0.001 0.000 0.372 15 T C 0.237 174.977 174.700 0.068 0.000 1.243 15 T CA -0.040 62.155 62.100 0.158 0.000 0.944 15 T CB 0.473 69.419 68.868 0.131 0.000 1.883 15 T HN 0.578 nan 8.240 nan 0.000 0.541 16 Q N -2.231 117.614 119.800 0.075 0.000 2.725 16 Q HA 0.325 4.664 4.340 -0.001 0.000 0.340 16 Q C -1.155 174.837 176.000 -0.014 0.000 0.715 16 Q CA -0.309 55.519 55.803 0.042 0.000 0.951 16 Q CB 0.506 29.319 28.738 0.125 0.000 1.256 16 Q HN 0.811 nan 8.270 nan 0.000 0.495 17 G N 1.768 110.501 108.800 -0.111 0.000 3.565 17 G HA2 0.522 4.482 3.960 -0.001 0.000 0.346 17 G HA3 0.522 4.482 3.960 -0.001 0.000 0.346 17 G C -0.962 173.750 174.900 -0.313 0.000 1.363 17 G CA -0.029 44.979 45.100 -0.152 0.000 1.134 17 G HN 0.429 nan 8.290 nan 0.000 0.471 18 D N 2.096 122.389 120.400 -0.179 0.000 4.733 18 D HA -0.146 4.493 4.640 -0.001 0.000 0.239 18 D C 0.266 176.393 176.300 -0.290 0.000 1.075 18 D CA 2.261 56.178 54.000 -0.138 0.000 1.258 18 D CB -0.727 40.018 40.800 -0.091 0.000 0.761 18 D HN 1.508 nan 8.370 nan 0.000 0.378 19 H N -0.697 118.434 119.070 0.102 0.000 3.024 19 H HA -0.107 4.449 4.556 -0.001 0.000 0.209 19 H C -0.842 174.557 175.328 0.118 0.000 1.083 19 H CA 0.146 56.244 56.048 0.082 0.000 1.692 19 H CB -1.415 28.365 29.762 0.029 0.000 1.674 19 H HN 0.562 nan 8.280 nan 0.000 0.373 20 Y N -0.520 119.912 120.300 0.220 0.000 2.619 20 Y HA 0.065 4.615 4.550 -0.001 0.000 0.046 20 Y C 0.948 176.766 175.900 -0.137 0.000 1.802 20 Y CA 0.974 59.013 58.100 -0.102 0.000 1.332 20 Y CB -0.666 37.797 38.460 0.004 0.000 1.982 20 Y HN 1.446 nan 8.280 nan 0.000 0.272 21 G N 4.271 112.942 108.800 -0.216 0.000 3.982 21 G HA2 0.316 4.276 3.960 -0.001 0.000 0.274 21 G HA3 0.316 4.276 3.960 -0.001 0.000 0.274 21 G C -1.097 172.726 174.900 -1.794 0.000 1.847 21 G CA -0.715 43.903 45.100 -0.802 0.000 0.608 21 G HN 0.461 nan 8.290 nan 0.000 0.407 22 E N 1.012 120.651 120.200 -0.935 0.000 2.351 22 E HA 0.280 4.630 4.350 -0.001 0.000 0.266 22 E C -0.937 175.279 176.600 -0.641 0.000 1.031 22 E CA 0.155 56.160 56.400 -0.658 0.000 0.911 22 E CB 0.808 30.299 29.700 -0.348 0.000 0.986 22 E HN 0.254 nan 8.360 nan 0.000 0.446 23 F N 1.911 121.859 119.950 -0.003 0.000 2.532 23 F HA 0.204 4.731 4.527 -0.001 0.000 0.365 23 F C -0.302 175.524 175.800 0.044 0.000 1.112 23 F CA -1.176 56.787 58.000 -0.060 0.000 1.082 23 F CB 0.843 39.902 39.000 0.098 0.000 1.319 23 F HN 0.105 nan 8.300 nan 0.000 0.457 24 V N 4.797 124.765 119.914 0.090 0.000 2.432 24 V HA 0.194 4.314 4.120 -0.001 0.000 0.271 24 V C 1.050 177.267 176.094 0.204 0.000 1.046 24 V CA -0.352 62.018 62.300 0.117 0.000 0.945 24 V CB 1.071 32.916 31.823 0.037 0.000 0.992 24 V HN 0.746 nan 8.190 nan 0.000 0.471 25 L N 2.510 123.895 121.223 0.270 0.000 2.504 25 L HA 0.314 4.653 4.340 -0.001 0.000 0.170 25 L C 1.264 178.225 176.870 0.153 0.000 1.382 25 L CA 0.873 55.880 54.840 0.278 0.000 3.039 25 L CB 0.343 42.511 42.059 0.182 0.000 2.961 25 L HN 0.765 nan 8.230 nan 0.000 1.046 26 E N -1.782 118.480 120.200 0.104 0.000 1.399 26 E HA 0.082 4.432 4.350 -0.001 0.000 0.133 26 E C -2.414 174.211 176.600 0.041 0.000 2.407 26 E CA -0.082 56.358 56.400 0.065 0.000 1.448 26 E CB -0.648 29.087 29.700 0.058 0.000 0.887 26 E HN 0.199 nan 8.360 nan 0.000 0.894 27 P HA 0.235 nan 4.420 nan 0.000 0.249 27 P C -0.363 176.929 177.300 -0.013 0.000 1.737 27 P CA 0.346 63.449 63.100 0.004 0.000 1.128 27 P CB -0.608 31.090 31.700 -0.003 0.000 1.942 28 L N 2.523 123.742 121.223 -0.006 0.000 2.265 28 L HA 0.233 4.573 4.340 -0.001 0.000 0.288 28 L C 1.249 178.070 176.870 -0.082 0.000 1.058 28 L CA -0.621 54.197 54.840 -0.035 0.000 0.809 28 L CB 0.684 42.759 42.059 0.028 0.000 1.179 28 L HN 0.182 nan 8.230 nan 0.000 0.429 29 E N 4.038 124.126 120.200 -0.186 0.000 2.508 29 E HA -0.057 4.293 4.350 -0.001 0.000 0.266 29 E C -0.121 176.393 176.600 -0.144 0.000 1.010 29 E CA -0.333 55.949 56.400 -0.197 0.000 0.955 29 E CB 0.392 29.908 29.700 -0.306 0.000 0.946 29 E HN 0.348 nan 8.360 nan 0.000 0.454 30 R N 2.358 122.815 120.500 -0.073 0.000 3.236 30 R HA -0.099 4.241 4.340 -0.001 0.000 0.350 30 R C 0.672 176.990 176.300 0.029 0.000 0.770 30 R CA 0.880 56.973 56.100 -0.012 0.000 1.049 30 R CB -1.054 29.242 30.300 -0.006 0.000 0.909 30 R HN 0.883 nan 8.270 nan 0.000 0.381 31 G N 2.027 110.885 108.800 0.096 0.000 4.020 31 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.195 31 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.195 31 G C 0.321 175.420 174.900 0.331 0.000 1.819 31 G CA -0.345 44.878 45.100 0.206 0.000 1.109 31 G HN 0.325 nan 8.290 nan 0.000 0.385 32 F N 3.655 123.608 119.950 0.004 0.000 2.605 32 F HA 0.111 4.638 4.527 -0.001 0.000 0.296 32 F C 2.572 178.368 175.800 -0.008 0.000 1.146 32 F CA 0.738 58.734 58.000 -0.007 0.000 1.478 32 F CB -1.025 37.965 39.000 -0.017 0.000 1.107 32 F HN 0.322 nan 8.300 nan 0.000 0.600 33 G N 0.166 109.084 108.800 0.198 0.000 2.605 33 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.222 33 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.222 33 G C 1.528 176.485 174.900 0.095 0.000 1.092 33 G CA 1.776 46.957 45.100 0.134 0.000 0.730 33 G HN 0.442 nan 8.290 nan 0.000 0.588 34 V N -4.693 115.266 119.914 0.076 0.000 3.368 34 V HA 0.165 4.284 4.120 -0.001 0.000 0.255 34 V C 2.260 178.313 176.094 -0.068 0.000 1.466 34 V CA 1.297 63.609 62.300 0.020 0.000 1.095 34 V CB -0.212 31.718 31.823 0.179 0.000 0.899 34 V HN 0.073 nan 8.190 nan 0.000 0.440 35 T N 2.640 117.148 114.554 -0.078 0.000 2.751 35 T HA -0.140 4.209 4.350 -0.001 0.000 0.268 35 T C 1.626 176.224 174.700 -0.171 0.000 1.045 35 T CA 2.687 64.673 62.100 -0.190 0.000 1.142 35 T CB -0.379 68.213 68.868 -0.460 0.000 0.851 35 T HN 0.518 nan 8.240 nan 0.000 0.474 36 L N -0.289 120.848 121.223 -0.143 0.000 2.379 36 L HA 0.301 4.641 4.340 -0.001 0.000 0.190 36 L C 3.110 179.825 176.870 -0.258 0.000 1.111 36 L CA 0.746 55.497 54.840 -0.147 0.000 0.820 36 L CB -1.498 40.511 42.059 -0.084 0.000 1.046 36 L HN 0.271 nan 8.230 nan 0.000 0.485 37 G N 1.014 109.568 108.800 -0.411 0.000 2.656 37 G HA2 -0.404 3.556 3.960 -0.001 0.000 0.223 37 G HA3 -0.404 3.556 3.960 -0.001 0.000 0.223 37 G C 1.379 175.466 174.900 -1.356 0.000 1.130 37 G CA 1.728 46.189 45.100 -1.065 0.000 0.758 37 G HN 0.361 nan 8.290 nan 0.000 0.608 38 N N 0.804 119.168 118.700 -0.560 0.000 2.178 38 N HA -0.004 4.736 4.740 -0.001 0.000 0.189 38 N C -0.203 175.323 175.510 0.025 0.000 1.048 38 N CA 0.926 53.985 53.050 0.016 0.000 0.855 38 N CB -0.635 37.987 38.487 0.225 0.000 1.028 38 N HN 0.073 nan 8.380 nan 0.000 0.441 39 P HA -0.188 nan 4.420 nan 0.000 0.222 39 P C 1.646 178.955 177.300 0.016 0.000 1.159 39 P CA 1.527 64.628 63.100 0.002 0.000 0.920 39 P CB -0.225 31.460 31.700 -0.025 0.000 0.793 40 L N -1.710 119.504 121.223 -0.014 0.000 1.990 40 L HA -0.238 4.102 4.340 -0.001 0.000 0.213 40 L C 2.777 179.687 176.870 0.067 0.000 1.072 40 L CA 1.687 56.537 54.840 0.017 0.000 0.755 40 L CB -1.082 40.971 42.059 -0.010 0.000 0.889 40 L HN -0.047 nan 8.230 nan 0.000 0.432 41 R N 0.635 121.188 120.500 0.088 0.000 2.083 41 R HA -0.137 4.203 4.340 -0.001 0.000 0.237 41 R C 2.426 178.812 176.300 0.144 0.000 1.137 41 R CA 1.507 57.718 56.100 0.185 0.000 0.951 41 R CB -0.334 30.195 30.300 0.381 0.000 0.851 41 R HN 0.323 nan 8.270 nan 0.000 0.434 42 R N 0.440 121.012 120.500 0.119 0.000 2.096 42 R HA -0.113 4.227 4.340 -0.001 0.000 0.229 42 R C 2.488 178.831 176.300 0.071 0.000 1.134 42 R CA 1.764 57.915 56.100 0.085 0.000 0.917 42 R CB -1.005 29.333 30.300 0.063 0.000 0.832 42 R HN 0.319 nan 8.270 nan 0.000 0.430 43 I N 1.355 121.962 120.570 0.063 0.000 2.185 43 I HA -0.317 3.852 4.170 -0.001 0.000 0.246 43 I C 2.398 178.561 176.117 0.077 0.000 1.088 43 I CA 1.408 62.748 61.300 0.066 0.000 1.347 43 I CB -0.469 37.570 38.000 0.066 0.000 1.041 43 I HN 0.160 nan 8.210 nan 0.000 0.415 44 L N 0.088 121.364 121.223 0.088 0.000 2.447 44 L HA -0.174 4.165 4.340 -0.001 0.000 0.225 44 L C 2.085 179.011 176.870 0.093 0.000 1.148 44 L CA 0.918 55.819 54.840 0.101 0.000 0.808 44 L CB -0.216 41.920 42.059 0.128 0.000 0.928 44 L HN 0.322 nan 8.230 nan 0.000 0.448 45 L N -2.617 118.655 121.223 0.081 0.000 2.664 45 L HA 0.117 4.457 4.340 -0.001 0.000 0.233 45 L C 1.416 178.319 176.870 0.056 0.000 1.113 45 L CA -0.137 54.741 54.840 0.064 0.000 0.896 45 L CB 0.346 42.438 42.059 0.054 0.000 1.163 45 L HN 0.107 nan 8.230 nan 0.000 0.497 46 S N -1.297 114.441 115.700 0.064 0.000 3.541 46 S HA 0.134 4.603 4.470 -0.001 0.000 0.180 46 S C 0.569 175.214 174.600 0.075 0.000 0.887 46 S CA -0.424 57.816 58.200 0.066 0.000 1.264 46 S CB 0.180 63.416 63.200 0.060 0.000 0.873 46 S HN 0.103 nan 8.310 nan 0.000 0.809 47 S N 1.984 117.730 115.700 0.076 0.000 2.711 47 S HA 0.283 4.753 4.470 -0.001 0.000 0.335 47 S C -0.409 174.229 174.600 0.063 0.000 1.175 47 S CA 0.386 58.631 58.200 0.075 0.000 1.372 47 S CB -1.272 61.985 63.200 0.096 0.000 1.337 47 S HN 0.338 nan 8.310 nan 0.000 0.572 48 I N 3.329 123.929 120.570 0.050 0.000 2.685 48 I HA 0.256 4.425 4.170 -0.001 0.000 0.289 48 I C -2.786 173.336 176.117 0.008 0.000 1.292 48 I CA -2.308 59.013 61.300 0.036 0.000 1.050 48 I CB 2.762 40.794 38.000 0.053 0.000 1.301 48 I HN 0.208 nan 8.210 nan 0.000 0.425 49 P HA 0.194 nan 4.420 nan 0.000 0.264 49 P C -0.150 177.112 177.300 -0.064 0.000 1.193 49 P CA 0.221 63.276 63.100 -0.076 0.000 0.763 49 P CB 0.698 32.362 31.700 -0.060 0.000 0.810 50 G N 1.022 109.756 108.800 -0.110 0.000 2.749 50 G HA2 0.635 4.595 3.960 -0.001 0.000 0.300 50 G HA3 0.635 4.595 3.960 -0.001 0.000 0.300 50 G C -1.256 173.589 174.900 -0.091 0.000 1.352 50 G CA -0.536 44.531 45.100 -0.055 0.000 0.789 50 G HN 0.505 nan 8.290 nan 0.000 0.509 51 T N -2.631 111.872 114.554 -0.085 0.000 2.888 51 T HA 0.865 5.215 4.350 -0.001 0.000 0.284 51 T C -0.282 174.412 174.700 -0.011 0.000 1.017 51 T CA 0.116 62.094 62.100 -0.204 0.000 1.022 51 T CB 1.714 70.311 68.868 -0.452 0.000 1.013 51 T HN 2.198 nan 8.240 nan 0.000 0.465 52 A N 2.259 125.073 122.820 -0.010 0.000 2.583 52 A HA 0.592 4.912 4.320 -0.001 0.000 0.298 52 A C -0.479 177.040 177.584 -0.108 0.000 1.055 52 A CA -0.891 51.077 52.037 -0.115 0.000 0.714 52 A CB 0.922 19.693 19.000 -0.381 0.000 1.277 52 A HN 0.969 nan 8.150 nan 0.000 0.406 53 V N 1.315 121.150 119.914 -0.132 0.000 2.999 53 V HA 0.283 4.403 4.120 -0.001 0.000 0.307 53 V C 1.218 177.253 176.094 -0.097 0.000 1.084 53 V CA 1.364 63.609 62.300 -0.091 0.000 1.155 53 V CB 1.194 32.960 31.823 -0.094 0.000 0.975 53 V HN 1.079 nan 8.190 nan 0.000 0.490 54 T N 0.729 115.255 114.554 -0.046 0.000 2.980 54 T HA 0.211 4.561 4.350 -0.001 0.000 0.252 54 T C 0.254 174.927 174.700 -0.045 0.000 0.962 54 T CA 0.693 62.767 62.100 -0.044 0.000 0.932 54 T CB 0.593 69.466 68.868 0.008 0.000 1.188 54 T HN 0.743 nan 8.240 nan 0.000 0.500 55 S N 0.988 116.674 115.700 -0.025 0.000 2.580 55 S HA 0.564 5.034 4.470 -0.001 0.000 0.281 55 S C -1.926 172.688 174.600 0.023 0.000 1.129 55 S CA -0.556 57.634 58.200 -0.017 0.000 0.862 55 S CB 1.302 64.480 63.200 -0.037 0.000 1.090 55 S HN 0.548 nan 8.310 nan 0.000 0.451 56 V N 2.367 122.302 119.914 0.036 0.000 2.876 56 V HA 0.841 4.961 4.120 -0.001 0.000 0.312 56 V C -1.249 174.917 176.094 0.120 0.000 1.085 56 V CA -0.792 61.553 62.300 0.076 0.000 0.945 56 V CB 1.390 33.249 31.823 0.060 0.000 1.017 56 V HN 1.086 nan 8.190 nan 0.000 0.428 57 Y N 4.353 124.645 120.300 -0.013 0.000 2.376 57 Y HA 0.844 5.393 4.550 -0.000 0.000 0.340 57 Y C -0.865 175.011 175.900 -0.041 0.000 0.965 57 Y CA -1.073 57.025 58.100 -0.002 0.000 1.078 57 Y CB 1.836 40.302 38.460 0.011 0.000 1.193 57 Y HN 0.781 nan 8.280 nan 0.000 0.452 58 I N 4.918 125.483 120.570 -0.008 0.000 2.646 58 I HA 0.246 4.416 4.170 -0.001 0.000 0.299 58 I C 0.682 176.810 176.117 0.018 0.000 1.036 58 I CA -0.916 60.428 61.300 0.073 0.000 1.074 58 I CB 2.015 40.012 38.000 -0.005 0.000 1.258 58 I HN 0.751 nan 8.210 nan 0.000 0.430 59 E N 3.098 123.439 120.200 0.236 0.000 2.295 59 E HA -0.281 4.069 4.350 -0.001 0.000 0.240 59 E C 0.221 176.886 176.600 0.108 0.000 0.917 59 E CA 2.183 58.750 56.400 0.279 0.000 0.956 59 E CB -0.012 29.806 29.700 0.195 0.000 0.956 59 E HN 0.598 nan 8.360 nan 0.000 0.549 60 D N -0.107 120.322 120.400 0.047 0.000 3.110 60 D HA 0.159 4.799 4.640 -0.001 0.000 0.254 60 D C -1.006 175.271 176.300 -0.038 0.000 1.283 60 D CA 0.010 54.012 54.000 0.004 0.000 0.944 60 D CB 0.385 41.200 40.800 0.025 0.000 1.066 60 D HN -0.076 nan 8.370 nan 0.000 0.496 61 V N 2.245 122.094 119.914 -0.109 0.000 2.305 61 V HA 0.046 4.166 4.120 -0.001 0.000 0.275 61 V C 1.314 177.337 176.094 -0.118 0.000 1.020 61 V CA -0.541 61.705 62.300 -0.091 0.000 0.811 61 V CB 1.353 33.125 31.823 -0.085 0.000 1.031 61 V HN 0.087 nan 8.190 nan 0.000 0.439 62 L N 2.803 123.990 121.223 -0.061 0.000 2.127 62 L HA 0.091 4.431 4.340 -0.001 0.000 0.211 62 L C 0.959 177.822 176.870 -0.012 0.000 1.089 62 L CA 1.666 56.463 54.840 -0.072 0.000 0.757 62 L CB -1.017 41.017 42.059 -0.040 0.000 0.899 62 L HN 0.717 nan 8.230 nan 0.000 0.434 63 H N -2.839 116.216 119.070 -0.025 0.000 2.919 63 H HA 0.091 4.646 4.556 -0.001 0.000 0.270 63 H C -0.655 174.689 175.328 0.027 0.000 1.412 63 H CA -1.022 55.032 56.048 0.009 0.000 1.261 63 H CB 1.189 30.989 29.762 0.063 0.000 1.850 63 H HN 0.048 nan 8.280 nan 0.000 0.478 64 E N 0.454 120.660 120.200 0.010 0.000 2.533 64 E HA -0.110 4.240 4.350 -0.001 0.000 0.269 64 E C -0.426 176.165 176.600 -0.015 0.000 1.234 64 E CA 1.025 57.326 56.400 -0.165 0.000 1.086 64 E CB 0.212 29.634 29.700 -0.464 0.000 1.016 64 E HN 0.474 nan 8.360 nan 0.000 0.479 65 F N -1.041 118.899 119.950 -0.017 0.000 3.018 65 F HA -0.272 4.255 4.527 -0.001 0.000 0.287 65 F C 0.359 176.159 175.800 0.001 0.000 0.813 65 F CA 0.478 58.473 58.000 -0.008 0.000 1.209 65 F CB -1.976 37.021 39.000 -0.005 0.000 1.321 65 F HN 0.164 nan 8.300 nan 0.000 0.477 66 S N -1.004 114.743 115.700 0.079 0.000 2.623 66 S HA 0.790 5.260 4.470 -0.001 0.000 0.287 66 S C 0.447 175.067 174.600 0.034 0.000 1.123 66 S CA 0.037 58.273 58.200 0.060 0.000 1.016 66 S CB 2.072 65.293 63.200 0.036 0.000 1.233 66 S HN 0.270 nan 8.310 nan 0.000 0.512 67 T N 1.186 115.754 114.554 0.025 0.000 4.209 67 T HA 0.276 4.625 4.350 -0.001 0.000 0.319 67 T C -1.330 173.380 174.700 0.017 0.000 0.730 67 T CA -0.445 61.666 62.100 0.019 0.000 0.949 67 T CB -0.596 68.287 68.868 0.025 0.000 1.110 67 T HN 0.406 nan 8.240 nan 0.000 0.470 68 I N 6.156 126.735 120.570 0.014 0.000 2.494 68 I HA 0.234 4.404 4.170 -0.001 0.000 0.289 68 I C -1.843 174.286 176.117 0.021 0.000 1.106 68 I CA -1.715 59.596 61.300 0.017 0.000 1.369 68 I CB 0.509 38.520 38.000 0.018 0.000 1.410 68 I HN 0.392 nan 8.210 nan 0.000 0.523 69 P HA -0.026 nan 4.420 nan 0.000 0.266 69 P C 1.002 178.316 177.300 0.022 0.000 1.186 69 P CA 0.723 63.836 63.100 0.021 0.000 0.767 69 P CB 0.569 32.281 31.700 0.020 0.000 0.820 70 G N 0.627 109.440 108.800 0.021 0.000 2.257 70 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.267 70 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.267 70 G C 0.032 174.947 174.900 0.024 0.000 0.984 70 G CA 0.283 45.396 45.100 0.021 0.000 0.626 70 G HN 0.547 nan 8.290 nan 0.000 0.540 71 V N 1.418 121.348 119.914 0.026 0.000 2.350 71 V HA 0.423 4.543 4.120 -0.001 0.000 0.276 71 V C 1.572 177.685 176.094 0.032 0.000 1.028 71 V CA 0.220 62.539 62.300 0.031 0.000 0.860 71 V CB 1.464 33.306 31.823 0.032 0.000 0.990 71 V HN 0.383 nan 8.190 nan 0.000 0.453 72 K N 2.938 123.361 120.400 0.039 0.000 2.074 72 K HA -0.172 4.147 4.320 -0.001 0.000 0.209 72 K C 1.349 177.967 176.600 0.030 0.000 1.048 72 K CA 1.559 57.868 56.287 0.037 0.000 0.926 72 K CB 0.221 32.752 32.500 0.051 0.000 0.713 72 K HN 0.788 nan 8.250 nan 0.000 0.444 73 E N 1.024 121.245 120.200 0.035 0.000 4.507 73 E HA -0.142 4.208 4.350 -0.001 0.000 0.581 73 E C 0.226 176.827 176.600 0.002 0.000 1.133 73 E CA 0.972 57.380 56.400 0.014 0.000 3.968 73 E CB -0.121 29.590 29.700 0.018 0.000 1.758 73 E HN 0.406 nan 8.360 nan 0.000 0.301 74 D N -1.582 118.814 120.400 -0.007 0.000 2.127 74 D HA -0.016 4.623 4.640 -0.001 0.000 0.167 74 D C 0.671 176.953 176.300 -0.030 0.000 1.210 74 D CA -0.004 53.989 54.000 -0.012 0.000 0.976 74 D CB 0.094 40.886 40.800 -0.014 0.000 1.975 74 D HN 0.052 nan 8.370 nan 0.000 0.527 75 V N 2.350 122.248 119.914 -0.028 0.000 2.356 75 V HA -0.407 3.712 4.120 -0.001 0.000 0.267 75 V C 2.434 178.477 176.094 -0.086 0.000 1.133 75 V CA 2.511 64.781 62.300 -0.049 0.000 1.116 75 V CB -0.987 30.805 31.823 -0.052 0.000 0.735 75 V HN 0.600 nan 8.190 nan 0.000 0.455 76 V N -0.906 118.940 119.914 -0.112 0.000 2.283 76 V HA -0.219 3.900 4.120 -0.001 0.000 0.243 76 V C 2.337 178.371 176.094 -0.100 0.000 1.039 76 V CA 2.064 64.274 62.300 -0.149 0.000 1.016 76 V CB -0.677 31.040 31.823 -0.178 0.000 0.650 76 V HN 0.566 nan 8.190 nan 0.000 0.449 77 E N 0.242 120.396 120.200 -0.076 0.000 2.068 77 E HA -0.289 4.061 4.350 -0.001 0.000 0.207 77 E C 2.065 178.629 176.600 -0.060 0.000 1.032 77 E CA 2.362 58.721 56.400 -0.068 0.000 0.839 77 E CB -0.384 29.278 29.700 -0.063 0.000 0.758 77 E HN 0.557 nan 8.360 nan 0.000 0.457 78 I N 1.043 121.587 120.570 -0.043 0.000 2.148 78 I HA -0.396 3.774 4.170 -0.001 0.000 0.229 78 I C 2.550 178.650 176.117 -0.028 0.000 0.993 78 I CA 1.575 62.864 61.300 -0.018 0.000 1.295 78 I CB -0.589 37.409 38.000 -0.004 0.000 1.004 78 I HN 0.179 nan 8.210 nan 0.000 0.386 79 I N 0.342 120.885 120.570 -0.045 0.000 2.300 79 I HA -0.336 3.834 4.170 -0.001 0.000 0.252 79 I C 2.515 178.594 176.117 -0.064 0.000 1.119 79 I CA 1.565 62.832 61.300 -0.056 0.000 1.384 79 I CB -0.418 37.532 38.000 -0.084 0.000 1.062 79 I HN 0.341 nan 8.210 nan 0.000 0.426 80 L N 0.085 121.266 121.223 -0.070 0.000 2.109 80 L HA -0.189 4.150 4.340 -0.001 0.000 0.207 80 L C 2.125 178.957 176.870 -0.063 0.000 1.086 80 L CA 1.427 56.225 54.840 -0.069 0.000 0.760 80 L CB -0.549 41.467 42.059 -0.071 0.000 0.910 80 L HN 0.302 nan 8.230 nan 0.000 0.437 81 N N 0.160 118.827 118.700 -0.055 0.000 2.083 81 N HA -0.127 4.612 4.740 -0.001 0.000 0.190 81 N C 1.811 177.293 175.510 -0.046 0.000 1.047 81 N CA 0.986 54.007 53.050 -0.048 0.000 0.845 81 N CB -0.403 38.063 38.487 -0.034 0.000 1.025 81 N HN 0.103 nan 8.380 nan 0.000 0.428 82 L N 1.007 122.210 121.223 -0.033 0.000 2.270 82 L HA -0.230 4.110 4.340 -0.001 0.000 0.217 82 L C 2.187 179.009 176.870 -0.080 0.000 1.107 82 L CA 1.092 55.902 54.840 -0.049 0.000 0.772 82 L CB -0.386 41.666 42.059 -0.011 0.000 0.902 82 L HN 0.300 nan 8.230 nan 0.000 0.439 83 K N 0.145 120.501 120.400 -0.074 0.000 2.152 83 K HA -0.214 4.105 4.320 -0.001 0.000 0.206 83 K C 1.774 178.317 176.600 -0.096 0.000 1.048 83 K CA 1.422 57.657 56.287 -0.086 0.000 0.933 83 K CB 0.146 32.601 32.500 -0.075 0.000 0.721 83 K HN 0.420 nan 8.250 nan 0.000 0.447 84 E N 0.563 120.711 120.200 -0.087 0.000 2.011 84 E HA -0.025 4.324 4.350 -0.001 0.000 0.191 84 E C 0.274 176.814 176.600 -0.100 0.000 0.979 84 E CA 0.129 56.477 56.400 -0.085 0.000 0.822 84 E CB -0.085 29.574 29.700 -0.069 0.000 0.782 84 E HN 0.179 nan 8.360 nan 0.000 0.459 85 L N 2.508 123.664 121.223 -0.112 0.000 4.305 85 L HA -0.144 4.195 4.340 -0.001 0.000 0.522 85 L C -0.560 176.225 176.870 -0.141 0.000 0.928 85 L CA -0.226 54.523 54.840 -0.151 0.000 0.590 85 L CB 0.090 41.996 42.059 -0.256 0.000 0.860 85 L HN -0.021 nan 8.230 nan 0.000 1.016 86 V N 7.581 127.432 119.914 -0.105 0.000 2.383 86 V HA 0.561 4.680 4.120 -0.001 0.000 0.275 86 V C 0.239 176.281 176.094 -0.087 0.000 1.036 86 V CA 0.103 62.347 62.300 -0.092 0.000 0.889 86 V CB 1.689 33.478 31.823 -0.057 0.000 0.985 86 V HN 0.621 nan 8.190 nan 0.000 0.459 87 V N 4.860 124.706 119.914 -0.114 0.000 3.096 87 V HA 0.751 4.870 4.120 -0.001 0.000 0.319 87 V C -0.151 175.897 176.094 -0.077 0.000 1.082 87 V CA -0.966 61.296 62.300 -0.064 0.000 1.022 87 V CB 1.612 33.428 31.823 -0.011 0.000 1.103 87 V HN 1.083 nan 8.190 nan 0.000 0.455 88 R N 0.289 120.825 120.500 0.060 0.000 2.807 88 R HA 0.553 4.892 4.340 -0.001 0.000 0.276 88 R C -0.729 175.801 176.300 0.385 0.000 0.979 88 R CA -0.733 55.428 56.100 0.100 0.000 0.928 88 R CB 1.808 32.176 30.300 0.113 0.000 1.191 88 R HN 0.684 nan 8.270 nan 0.000 0.471 89 F N 2.369 122.352 119.950 0.056 0.000 2.727 89 F HA 0.257 4.783 4.527 -0.000 0.000 0.302 89 F C 0.852 176.865 175.800 0.355 0.000 1.107 89 F CA -0.703 57.392 58.000 0.159 0.000 1.277 89 F CB -0.179 38.801 39.000 -0.034 0.000 1.079 89 F HN 0.481 nan 8.300 nan 0.000 0.594 90 L N 1.022 122.474 121.223 0.381 0.000 3.905 90 L HA -0.278 4.062 4.340 -0.001 0.000 0.437 90 L C -0.191 176.828 176.870 0.248 0.000 1.152 90 L CA 1.427 56.419 54.840 0.255 0.000 0.935 90 L CB -1.696 40.476 42.059 0.188 0.000 1.841 90 L HN 0.269 nan 8.230 nan 0.000 0.998 91 D N -0.843 119.781 120.400 0.373 0.000 2.623 91 D HA 0.377 5.016 4.640 -0.001 0.000 0.241 91 D C -2.902 173.603 176.300 0.342 0.000 1.241 91 D CA -1.129 53.028 54.000 0.261 0.000 0.788 91 D CB 2.532 43.336 40.800 0.005 0.000 1.413 91 D HN -0.147 nan 8.370 nan 0.000 0.429 92 P HA 0.384 nan 4.420 nan 0.000 0.288 92 P C -0.315 177.127 177.300 0.237 0.000 1.363 92 P CA 0.216 63.421 63.100 0.175 0.000 0.837 92 P CB 0.189 31.934 31.700 0.075 0.000 0.981 93 R N 2.387 123.097 120.500 0.350 0.000 1.430 93 R HA 0.038 4.378 4.340 -0.001 0.000 0.404 93 R C -0.348 176.290 176.300 0.563 0.000 1.314 93 R CA 0.829 57.134 56.100 0.342 0.000 1.171 93 R CB -2.678 27.728 30.300 0.177 0.000 3.410 93 R HN 0.955 nan 8.270 nan 0.000 0.488 94 W N 0.693 122.040 121.300 0.078 0.000 3.367 94 W HA 0.568 5.228 4.660 -0.000 0.000 0.335 94 W C -1.067 175.525 176.519 0.122 0.000 0.680 94 W CA -0.324 57.043 57.345 0.037 0.000 0.769 94 W CB -0.281 29.139 29.460 -0.067 0.000 1.333 94 W HN 1.616 nan 8.180 nan 0.000 0.504 95 R N 1.504 122.026 120.500 0.036 0.000 3.018 95 R HA 0.911 5.250 4.340 -0.001 0.000 0.243 95 R C -1.066 175.147 176.300 -0.145 0.000 1.315 95 R CA 0.036 56.100 56.100 -0.060 0.000 1.039 95 R CB 1.344 31.687 30.300 0.073 0.000 1.315 95 R HN 0.985 nan 8.270 nan 0.000 0.492 96 T N -1.804 112.701 114.554 -0.081 0.000 2.654 96 T HA 0.442 4.792 4.350 -0.001 0.000 0.303 96 T C -1.687 173.046 174.700 0.055 0.000 1.656 96 T CA -0.362 61.737 62.100 -0.002 0.000 0.971 96 T CB 0.989 69.809 68.868 -0.081 0.000 1.811 96 T HN 0.636 nan 8.240 nan 0.000 0.483 97 T N 2.993 117.599 114.554 0.086 0.000 3.078 97 T HA 0.480 4.829 4.350 -0.001 0.000 0.328 97 T C -0.107 174.669 174.700 0.127 0.000 0.987 97 T CA -0.754 61.404 62.100 0.097 0.000 1.049 97 T CB 0.581 69.494 68.868 0.075 0.000 1.011 97 T HN 0.515 nan 8.240 nan 0.000 0.463 98 L N 2.735 124.070 121.223 0.187 0.000 2.444 98 L HA 0.513 4.853 4.340 -0.001 0.000 0.251 98 L C 0.340 177.307 176.870 0.162 0.000 1.247 98 L CA 0.148 55.151 54.840 0.271 0.000 0.825 98 L CB -0.094 42.310 42.059 0.576 0.000 1.129 98 L HN 0.647 nan 8.230 nan 0.000 0.527 99 I N 0.919 121.518 120.570 0.048 0.000 2.715 99 I HA 0.246 4.416 4.170 -0.001 0.000 0.288 99 I C -1.337 174.618 176.117 -0.269 0.000 1.371 99 I CA -0.441 60.786 61.300 -0.122 0.000 1.056 99 I CB 2.314 40.335 38.000 0.034 0.000 1.339 99 I HN 0.336 nan 8.210 nan 0.000 0.425 100 L N 4.704 125.657 121.223 -0.450 0.000 2.482 100 L HA 0.731 5.070 4.340 -0.001 0.000 0.263 100 L C -1.345 175.392 176.870 -0.223 0.000 0.957 100 L CA -0.477 54.130 54.840 -0.388 0.000 0.836 100 L CB 2.031 43.652 42.059 -0.731 0.000 1.324 100 L HN 0.636 nan 8.230 nan 0.000 0.406 101 R N 2.713 123.194 120.500 -0.032 0.000 2.494 101 R HA 0.938 5.278 4.340 -0.001 0.000 0.305 101 R C -1.070 175.235 176.300 0.009 0.000 0.959 101 R CA -0.245 55.899 56.100 0.073 0.000 0.864 101 R CB 1.874 32.279 30.300 0.175 0.000 1.159 101 R HN 1.082 nan 8.270 nan 0.000 0.446 102 A N 3.307 126.134 122.820 0.012 0.000 2.337 102 A HA 0.546 4.865 4.320 -0.001 0.000 0.329 102 A C -0.911 176.683 177.584 0.016 0.000 1.146 102 A CA -0.713 51.327 52.037 0.004 0.000 0.800 102 A CB 1.336 20.334 19.000 -0.004 0.000 1.220 102 A HN 0.628 nan 8.150 nan 0.000 0.472 103 E N 0.573 120.779 120.200 0.011 0.000 2.222 103 E HA 0.521 4.871 4.350 -0.001 0.000 0.267 103 E C 1.324 177.930 176.600 0.010 0.000 0.963 103 E CA 0.318 56.725 56.400 0.012 0.000 0.837 103 E CB 1.459 31.164 29.700 0.009 0.000 1.183 103 E HN 0.961 nan 8.360 nan 0.000 0.403 104 G N 3.239 112.046 108.800 0.011 0.000 3.304 104 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.859 104 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.859 104 G C -1.839 173.066 174.900 0.008 0.000 0.958 104 G CA 0.255 45.361 45.100 0.010 0.000 0.765 104 G HN 0.498 nan 8.290 nan 0.000 1.149 105 P HA 0.321 nan 4.420 nan 0.000 0.287 105 P C -0.452 176.846 177.300 -0.004 0.000 1.307 105 P CA 0.369 63.470 63.100 0.002 0.000 0.777 105 P CB 1.017 32.719 31.700 0.002 0.000 0.883 106 K N 1.879 122.274 120.400 -0.009 0.000 2.719 106 K HA 0.397 4.717 4.320 -0.001 0.000 0.281 106 K C -1.256 175.319 176.600 -0.041 0.000 0.991 106 K CA -0.902 55.372 56.287 -0.021 0.000 0.760 106 K CB 0.861 33.353 32.500 -0.014 0.000 1.438 106 K HN 0.183 nan 8.250 nan 0.000 0.350 107 E N 1.499 121.660 120.200 -0.064 0.000 3.626 107 E HA 0.179 4.528 4.350 -0.001 0.000 0.245 107 E C -1.015 175.526 176.600 -0.098 0.000 1.236 107 E CA -0.459 55.862 56.400 -0.131 0.000 1.072 107 E CB 1.354 30.921 29.700 -0.222 0.000 1.309 107 E HN 0.427 nan 8.360 nan 0.000 0.400 108 V N 4.826 124.722 119.914 -0.029 0.000 2.876 108 V HA -0.180 3.940 4.120 -0.001 0.000 0.240 108 V C 0.870 176.999 176.094 0.059 0.000 0.972 108 V CA 0.878 63.188 62.300 0.018 0.000 1.187 108 V CB -1.709 30.131 31.823 0.028 0.000 0.988 108 V HN 0.376 nan 8.190 nan 0.000 0.484 109 R N 3.989 124.515 120.500 0.043 0.000 2.490 109 R HA 0.515 4.855 4.340 -0.001 0.000 0.278 109 R C 1.310 177.699 176.300 0.148 0.000 1.069 109 R CA 0.055 56.204 56.100 0.081 0.000 1.080 109 R CB 0.434 30.757 30.300 0.038 0.000 1.030 109 R HN 0.354 nan 8.270 nan 0.000 0.491 110 A N 2.639 125.556 122.820 0.163 0.000 2.082 110 A HA -0.214 4.105 4.320 -0.001 0.000 0.224 110 A C 2.062 179.788 177.584 0.238 0.000 1.179 110 A CA 2.222 54.375 52.037 0.193 0.000 0.670 110 A CB -0.792 18.215 19.000 0.011 0.000 0.817 110 A HN 0.599 nan 8.150 nan 0.000 0.475 111 V N 0.712 120.719 119.914 0.154 0.000 2.231 111 V HA -0.300 3.820 4.120 -0.001 0.000 0.248 111 V C 1.813 178.007 176.094 0.166 0.000 1.054 111 V CA 2.298 64.678 62.300 0.133 0.000 1.015 111 V CB -1.037 30.835 31.823 0.082 0.000 0.638 111 V HN 0.598 nan 8.190 nan 0.000 0.444 112 D N -0.593 119.887 120.400 0.134 0.000 2.417 112 D HA -0.132 4.508 4.640 -0.001 0.000 0.225 112 D C 0.495 176.841 176.300 0.076 0.000 0.983 112 D CA 0.573 54.623 54.000 0.082 0.000 0.949 112 D CB -0.786 40.035 40.800 0.034 0.000 0.879 112 D HN 0.427 nan 8.370 nan 0.000 0.520 113 F N 1.495 121.462 119.950 0.027 0.000 2.613 113 F HA 0.010 4.537 4.527 -0.001 0.000 0.341 113 F C 1.077 176.900 175.800 0.038 0.000 1.288 113 F CA -0.120 57.897 58.000 0.029 0.000 1.103 113 F CB -0.347 38.671 39.000 0.029 0.000 1.423 113 F HN -0.273 nan 8.300 nan 0.000 0.651 114 T N 6.512 121.106 114.554 0.067 0.000 2.076 114 T HA -0.157 4.193 4.350 -0.001 0.000 0.264 114 T C -2.044 172.728 174.700 0.119 0.000 1.051 114 T CA -0.935 61.210 62.100 0.075 0.000 2.020 114 T CB -0.280 68.617 68.868 0.048 0.000 1.024 114 T HN 0.310 nan 8.240 nan 0.000 0.392 115 P HA 0.291 nan 4.420 nan 0.000 0.267 115 P C -1.025 176.329 177.300 0.092 0.000 1.200 115 P CA -0.192 62.965 63.100 0.095 0.000 0.772 115 P CB 0.617 32.359 31.700 0.070 0.000 0.855 116 S N 0.098 115.858 115.700 0.099 0.000 2.586 116 S HA 0.549 5.019 4.470 -0.001 0.000 0.296 116 S C -0.092 174.567 174.600 0.099 0.000 1.120 116 S CA -0.171 58.085 58.200 0.093 0.000 0.927 116 S CB 0.784 64.048 63.200 0.108 0.000 1.114 116 S HN 0.775 nan 8.310 nan 0.000 0.453 117 A N 2.583 125.439 122.820 0.060 0.000 5.649 117 A HA -0.207 4.112 4.320 -0.001 0.000 0.334 117 A C 0.091 177.714 177.584 0.064 0.000 1.768 117 A CA 1.492 53.547 52.037 0.030 0.000 0.782 117 A CB -1.874 17.119 19.000 -0.011 0.000 1.376 117 A HN 1.084 nan 8.150 nan 0.000 0.413 118 D N 0.584 121.012 120.400 0.048 0.000 2.600 118 D HA 0.426 5.066 4.640 -0.001 0.000 0.226 118 D C -0.518 175.972 176.300 0.316 0.000 1.119 118 D CA 0.698 54.779 54.000 0.134 0.000 1.051 118 D CB -0.326 40.492 40.800 0.029 0.000 1.106 118 D HN 0.580 nan 8.370 nan 0.000 0.491 119 V N 0.814 120.867 119.914 0.231 0.000 3.048 119 V HA 0.317 4.437 4.120 -0.001 0.000 0.303 119 V C -0.269 175.930 176.094 0.176 0.000 1.214 119 V CA -0.934 61.514 62.300 0.245 0.000 0.984 119 V CB 3.094 35.050 31.823 0.222 0.000 1.054 119 V HN 0.158 nan 8.190 nan 0.000 0.430 120 E N 2.958 123.258 120.200 0.167 0.000 2.369 120 E HA 0.580 4.929 4.350 -0.001 0.000 0.270 120 E C -1.435 175.217 176.600 0.087 0.000 0.909 120 E CA -0.898 55.569 56.400 0.113 0.000 0.775 120 E CB 2.709 32.468 29.700 0.099 0.000 1.270 120 E HN 0.414 nan 8.360 nan 0.000 0.445 121 I N 3.290 123.898 120.570 0.063 0.000 2.779 121 I HA 0.068 4.238 4.170 -0.001 0.000 0.294 121 I C 0.774 176.905 176.117 0.024 0.000 1.241 121 I CA -0.277 61.042 61.300 0.032 0.000 1.069 121 I CB -0.282 37.739 38.000 0.035 0.000 1.772 121 I HN 0.649 nan 8.210 nan 0.000 0.582 122 M N 2.179 121.792 119.600 0.023 0.000 2.294 122 M HA -0.289 4.191 4.480 -0.001 0.000 0.249 122 M C 0.987 177.302 176.300 0.024 0.000 1.068 122 M CA 1.900 57.215 55.300 0.025 0.000 1.063 122 M CB -1.312 31.297 32.600 0.016 0.000 1.315 122 M HN 0.616 nan 8.290 nan 0.000 0.417 123 N N -0.543 118.161 118.700 0.007 0.000 3.194 123 N HA 0.281 5.021 4.740 -0.001 0.000 0.271 123 N C -2.670 172.846 175.510 0.009 0.000 1.308 123 N CA -1.745 51.309 53.050 0.007 0.000 1.042 123 N CB -0.389 38.093 38.487 -0.009 0.000 1.310 123 N HN 0.228 nan 8.380 nan 0.000 0.502 124 P HA -0.018 nan 4.420 nan 0.000 0.323 124 P C 0.077 177.400 177.300 0.039 0.000 1.374 124 P CA 0.176 63.298 63.100 0.037 0.000 0.798 124 P CB 0.539 32.265 31.700 0.043 0.000 1.763 125 D N -1.402 119.025 120.400 0.045 0.000 3.899 125 D HA -0.321 4.319 4.640 -0.001 0.000 0.146 125 D C 0.812 177.148 176.300 0.059 0.000 0.820 125 D CA 1.393 55.420 54.000 0.045 0.000 1.056 125 D CB -1.614 39.209 40.800 0.039 0.000 0.474 125 D HN 0.556 nan 8.370 nan 0.000 0.457 126 L N 0.694 121.953 121.223 0.060 0.000 3.632 126 L HA -0.206 4.133 4.340 -0.001 0.000 0.510 126 L C 0.395 177.340 176.870 0.126 0.000 1.299 126 L CA 1.826 56.706 54.840 0.065 0.000 0.829 126 L CB -2.524 39.552 42.059 0.027 0.000 1.559 126 L HN 0.698 nan 8.230 nan 0.000 0.857 127 H N 1.147 120.228 119.070 0.018 0.000 3.134 127 H HA -0.134 4.421 4.556 -0.001 0.000 0.194 127 H C 1.481 176.825 175.328 0.027 0.000 0.662 127 H CA 0.669 56.730 56.048 0.023 0.000 1.408 127 H CB 0.211 29.981 29.762 0.014 0.000 1.463 127 H HN 0.694 nan 8.280 nan 0.000 0.458 128 I N 3.579 124.336 120.570 0.313 0.000 2.500 128 I HA 0.036 4.206 4.170 -0.001 0.000 0.252 128 I C 0.890 177.155 176.117 0.247 0.000 1.142 128 I CA 0.977 62.413 61.300 0.227 0.000 1.451 128 I CB -0.011 38.119 38.000 0.215 0.000 1.093 128 I HN 0.671 nan 8.210 nan 0.000 0.430 129 A N -0.105 122.922 122.820 0.344 0.000 2.562 129 A HA 0.360 4.680 4.320 -0.001 0.000 0.305 129 A C -0.254 177.451 177.584 0.202 0.000 1.059 129 A CA -0.480 51.709 52.037 0.253 0.000 0.835 129 A CB 0.351 19.424 19.000 0.122 0.000 1.299 129 A HN -0.031 nan 8.150 nan 0.000 0.392 130 T N 3.708 118.432 114.554 0.283 0.000 3.766 130 T HA 0.429 4.778 4.350 -0.001 0.000 0.327 130 T C 0.312 175.056 174.700 0.073 0.000 1.595 130 T CA 0.077 62.260 62.100 0.138 0.000 1.204 130 T CB -1.640 67.344 68.868 0.194 0.000 1.245 130 T HN 0.678 nan 8.240 nan 0.000 0.875 131 L N 0.570 121.821 121.223 0.046 0.000 2.421 131 L HA 0.836 5.176 4.340 -0.001 0.000 0.263 131 L C 0.168 177.050 176.870 0.021 0.000 1.122 131 L CA -0.662 54.198 54.840 0.033 0.000 0.804 131 L CB 0.378 42.455 42.059 0.030 0.000 1.150 131 L HN 0.447 nan 8.230 nan 0.000 0.457 132 E N -0.350 119.862 120.200 0.020 0.000 2.388 132 E HA 0.305 4.654 4.350 -0.001 0.000 0.281 132 E C -0.293 176.316 176.600 0.015 0.000 1.046 132 E CA -0.358 56.051 56.400 0.014 0.000 0.825 132 E CB 1.251 30.959 29.700 0.013 0.000 1.243 132 E HN 0.799 nan 8.360 nan 0.000 0.438 133 E N 0.413 120.620 120.200 0.012 0.000 4.979 133 E HA -0.235 4.115 4.350 -0.001 0.000 0.189 133 E C 0.327 176.935 176.600 0.013 0.000 1.006 133 E CA 1.754 58.161 56.400 0.011 0.000 2.188 133 E CB -1.433 28.274 29.700 0.012 0.000 1.757 133 E HN 0.833 nan 8.360 nan 0.000 0.479 134 G N 0.180 108.989 108.800 0.015 0.000 4.885 134 G HA2 0.500 4.460 3.960 -0.001 0.000 0.263 134 G HA3 0.500 4.460 3.960 -0.001 0.000 0.263 134 G C 0.116 175.028 174.900 0.020 0.000 1.168 134 G CA 0.158 45.268 45.100 0.017 0.000 0.906 134 G HN 0.413 nan 8.290 nan 0.000 0.575 135 G N 0.929 109.740 108.800 0.018 0.000 2.444 135 G HA2 0.296 4.256 3.960 -0.001 0.000 0.289 135 G HA3 0.296 4.256 3.960 -0.001 0.000 0.289 135 G C 0.112 175.027 174.900 0.025 0.000 0.814 135 G CA 0.269 45.380 45.100 0.019 0.000 1.820 135 G HN 0.402 nan 8.290 nan 0.000 0.453 136 K N 1.807 122.226 120.400 0.032 0.000 2.376 136 K HA 0.608 4.927 4.320 -0.001 0.000 0.257 136 K C -0.120 176.510 176.600 0.050 0.000 0.939 136 K CA -0.897 55.417 56.287 0.045 0.000 0.809 136 K CB 1.548 34.076 32.500 0.046 0.000 1.121 136 K HN 0.150 nan 8.250 nan 0.000 0.425 137 L N 4.204 125.465 121.223 0.063 0.000 4.114 137 L HA 0.307 4.647 4.340 -0.001 0.000 0.398 137 L C -1.153 175.734 176.870 0.027 0.000 1.159 137 L CA -0.267 54.597 54.840 0.039 0.000 1.399 137 L CB -0.304 41.758 42.059 0.006 0.000 1.605 137 L HN 0.750 nan 8.230 nan 0.000 0.629 138 Y N 2.496 122.798 120.300 0.003 0.000 2.846 138 Y HA 0.010 4.560 4.550 -0.001 0.000 0.382 138 Y C 0.087 176.013 175.900 0.042 0.000 1.265 138 Y CA 1.290 59.389 58.100 -0.000 0.000 1.639 138 Y CB -0.077 38.392 38.460 0.014 0.000 1.128 138 Y HN 0.226 nan 8.280 nan 0.000 0.531 139 M N 4.838 123.905 119.600 -0.888 0.000 2.796 139 M HA 0.461 4.941 4.480 -0.001 0.000 0.303 139 M C -0.874 175.035 176.300 -0.653 0.000 1.240 139 M CA -0.858 54.103 55.300 -0.566 0.000 0.831 139 M CB 2.447 34.900 32.600 -0.245 0.000 1.750 139 M HN 0.467 nan 8.290 nan 0.000 0.484 140 E N 1.289 121.345 120.200 -0.239 0.000 2.542 140 E HA 0.328 4.678 4.350 -0.001 0.000 0.298 140 E C -1.828 174.790 176.600 0.031 0.000 0.980 140 E CA -0.316 56.007 56.400 -0.130 0.000 0.792 140 E CB 2.744 32.337 29.700 -0.178 0.000 1.463 140 E HN 0.397 nan 8.360 nan 0.000 0.389 141 V N 3.498 123.471 119.914 0.097 0.000 2.435 141 V HA 0.481 4.601 4.120 -0.001 0.000 0.290 141 V C 0.397 176.549 176.094 0.097 0.000 1.030 141 V CA -0.356 62.016 62.300 0.121 0.000 0.881 141 V CB 1.567 33.504 31.823 0.190 0.000 0.983 141 V HN 0.614 nan 8.190 nan 0.000 0.445 142 R N 4.395 124.933 120.500 0.062 0.000 3.213 142 R HA 0.583 4.923 4.340 -0.001 0.000 0.188 142 R C -0.442 175.896 176.300 0.064 0.000 0.931 142 R CA 1.059 57.193 56.100 0.057 0.000 1.218 142 R CB 0.443 30.766 30.300 0.037 0.000 0.742 142 R HN 1.538 nan 8.270 nan 0.000 0.484 143 V N -1.776 118.181 119.914 0.073 0.000 5.601 143 V HA 0.142 4.262 4.120 -0.001 0.000 0.257 143 V C -1.844 174.345 176.094 0.158 0.000 1.008 143 V CA -0.912 61.442 62.300 0.091 0.000 1.564 143 V CB -0.351 31.551 31.823 0.131 0.000 0.152 143 V HN 0.606 nan 8.190 nan 0.000 0.436 144 D N 2.062 122.541 120.400 0.131 0.000 2.312 144 D HA 0.664 5.304 4.640 -0.001 0.000 0.248 144 D C 0.379 176.730 176.300 0.086 0.000 1.086 144 D CA -0.311 53.774 54.000 0.141 0.000 0.948 144 D CB 1.493 42.386 40.800 0.154 0.000 1.162 144 D HN 0.763 nan 8.370 nan 0.000 0.446 145 R N 0.012 120.503 120.500 -0.016 0.000 2.637 145 R HA 0.626 4.965 4.340 -0.001 0.000 0.269 145 R C 0.179 176.210 176.300 -0.447 0.000 1.089 145 R CA -0.057 55.924 56.100 -0.198 0.000 1.177 145 R CB 0.484 30.722 30.300 -0.103 0.000 1.091 145 R HN 0.568 nan 8.270 nan 0.000 0.540 146 G N -0.261 108.014 108.800 -0.875 0.000 2.340 146 G HA2 0.416 4.375 3.960 -0.001 0.000 0.299 146 G HA3 0.416 4.375 3.960 -0.001 0.000 0.299 146 G C -1.966 172.194 174.900 -1.233 0.000 1.291 146 G CA -0.533 43.571 45.100 -1.659 0.000 0.841 146 G HN 0.537 nan 8.290 nan 0.000 0.500 147 V N 0.507 119.863 119.914 -0.930 0.000 2.752 147 V HA 0.771 4.891 4.120 -0.001 0.000 0.302 147 V C 0.864 177.031 176.094 0.122 0.000 1.133 147 V CA 0.852 63.015 62.300 -0.230 0.000 0.919 147 V CB 0.818 32.562 31.823 -0.131 0.000 1.026 147 V HN 2.714 nan 8.190 nan 0.000 0.429 148 G N 3.810 112.762 108.800 0.253 0.000 2.542 148 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.235 148 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.235 148 G C -1.118 174.032 174.900 0.417 0.000 1.286 148 G CA 0.443 45.714 45.100 0.284 0.000 0.904 148 G HN 1.531 nan 8.290 nan 0.000 0.577 149 Y N 0.111 120.494 120.300 0.139 0.000 2.352 149 Y HA 0.657 5.207 4.550 -0.001 0.000 0.339 149 Y C -0.141 175.790 175.900 0.053 0.000 0.992 149 Y CA -0.916 57.212 58.100 0.047 0.000 1.100 149 Y CB 1.845 40.310 38.460 0.007 0.000 1.192 149 Y HN 0.791 nan 8.280 nan 0.000 0.458 150 V N 8.961 128.638 119.914 -0.396 0.000 2.655 150 V HA 0.446 4.566 4.120 -0.001 0.000 0.301 150 V C -2.539 173.259 176.094 -0.493 0.000 1.082 150 V CA -1.285 60.786 62.300 -0.382 0.000 0.899 150 V CB 1.942 33.737 31.823 -0.047 0.000 1.014 150 V HN 0.693 nan 8.190 nan 0.000 0.429 151 P HA 0.512 nan 4.420 nan 0.000 0.348 151 P C -0.589 176.619 177.300 -0.153 0.000 1.239 151 P CA -0.737 62.175 63.100 -0.314 0.000 0.783 151 P CB 0.767 32.269 31.700 -0.330 0.000 1.515 152 A N 0.035 122.799 122.820 -0.094 0.000 2.500 152 A HA -0.029 4.291 4.320 -0.001 0.000 0.286 152 A C 0.844 178.412 177.584 -0.027 0.000 1.170 152 A CA 1.432 53.447 52.037 -0.036 0.000 0.951 152 A CB -1.811 17.177 19.000 -0.021 0.000 0.965 152 A HN 0.657 nan 8.150 nan 0.000 0.551 153 E N 1.031 121.229 120.200 -0.003 0.000 2.201 153 E HA -0.004 4.345 4.350 -0.001 0.000 0.271 153 E C 0.792 177.420 176.600 0.047 0.000 1.080 153 E CA -0.195 56.211 56.400 0.009 0.000 1.952 153 E CB -0.178 29.510 29.700 -0.019 0.000 3.129 153 E HN 0.588 nan 8.360 nan 0.000 1.052 154 R N 1.953 122.472 120.500 0.033 0.000 3.206 154 R HA 0.038 4.378 4.340 -0.001 0.000 0.209 154 R C -0.478 175.869 176.300 0.077 0.000 1.632 154 R CA -0.066 56.069 56.100 0.058 0.000 1.234 154 R CB -0.796 29.535 30.300 0.052 0.000 1.270 154 R HN 0.168 nan 8.270 nan 0.000 0.665 155 H N 1.509 120.587 119.070 0.013 0.000 3.115 155 H HA -0.002 4.553 4.556 -0.001 0.000 0.324 155 H C 0.483 175.830 175.328 0.032 0.000 1.007 155 H CA 1.079 57.139 56.048 0.020 0.000 1.385 155 H CB 0.916 30.695 29.762 0.028 0.000 1.351 155 H HN 0.619 nan 8.280 nan 0.000 0.592 156 G N 6.217 114.704 108.800 -0.523 0.000 3.860 156 G HA2 0.146 4.106 3.960 -0.001 0.000 0.269 156 G HA3 0.146 4.106 3.960 -0.001 0.000 0.269 156 G C 1.242 175.790 174.900 -0.585 0.000 1.112 156 G CA 0.011 44.875 45.100 -0.393 0.000 1.674 156 G HN 0.854 nan 8.290 nan 0.000 0.628 157 I N 0.244 120.362 120.570 -0.753 0.000 2.043 157 I HA -0.197 3.973 4.170 -0.001 0.000 0.223 157 I C 2.041 178.118 176.117 -0.068 0.000 1.026 157 I CA 1.452 62.574 61.300 -0.298 0.000 1.326 157 I CB 0.016 38.045 38.000 0.048 0.000 1.060 157 I HN 0.226 nan 8.210 nan 0.000 0.386 158 K N 0.123 120.516 120.400 -0.012 0.000 2.331 158 K HA -0.347 3.972 4.320 -0.001 0.000 0.159 158 K C 0.628 177.261 176.600 0.055 0.000 0.830 158 K CA 2.190 58.491 56.287 0.024 0.000 0.383 158 K CB -2.071 30.440 32.500 0.018 0.000 0.742 158 K HN 0.661 nan 8.250 nan 0.000 0.782 159 D N 3.237 123.683 120.400 0.077 0.000 2.662 159 D HA -0.015 4.625 4.640 -0.001 0.000 0.228 159 D C -0.241 176.154 176.300 0.157 0.000 1.093 159 D CA 0.205 54.278 54.000 0.122 0.000 1.075 159 D CB -0.495 40.414 40.800 0.181 0.000 1.122 159 D HN 0.129 nan 8.370 nan 0.000 0.475 160 R N 2.123 122.694 120.500 0.117 0.000 4.478 160 R HA -0.096 4.244 4.340 -0.001 0.000 0.228 160 R C 0.957 177.326 176.300 0.116 0.000 0.457 160 R CA 0.465 56.639 56.100 0.123 0.000 0.951 160 R CB -0.066 30.294 30.300 0.101 0.000 0.917 160 R HN 0.593 nan 8.270 nan 0.000 0.295 161 I N 0.084 120.724 120.570 0.117 0.000 4.180 161 I HA -0.168 4.002 4.170 -0.001 0.000 0.262 161 I C -0.631 175.461 176.117 -0.042 0.000 1.038 161 I CA -0.002 61.326 61.300 0.047 0.000 1.452 161 I CB 0.402 38.452 38.000 0.083 0.000 2.218 161 I HN 0.406 nan 8.210 nan 0.000 0.506 162 N N 1.838 120.551 118.700 0.022 0.000 2.466 162 N HA 0.372 5.111 4.740 -0.001 0.000 0.272 162 N C 0.836 176.429 175.510 0.137 0.000 1.455 162 N CA 0.652 53.701 53.050 -0.001 0.000 0.875 162 N CB 1.331 39.676 38.487 -0.238 0.000 1.372 162 N HN 0.399 nan 8.380 nan 0.000 0.492 163 A N 1.933 124.870 122.820 0.195 0.000 1.997 163 A HA -0.132 4.187 4.320 -0.001 0.000 0.221 163 A C 1.412 179.049 177.584 0.089 0.000 1.172 163 A CA 0.957 53.078 52.037 0.140 0.000 0.645 163 A CB -0.956 18.085 19.000 0.068 0.000 0.813 163 A HN 0.668 nan 8.150 nan 0.000 0.454 164 I N -3.143 117.489 120.570 0.104 0.000 5.071 164 I HA -0.160 4.009 4.170 -0.001 0.000 0.126 164 I C -2.246 173.836 176.117 -0.058 0.000 1.290 164 I CA -0.179 61.072 61.300 -0.082 0.000 2.644 164 I CB -1.978 35.972 38.000 -0.084 0.000 2.208 164 I HN 0.241 nan 8.210 nan 0.000 0.322 165 P HA 0.034 nan 4.420 nan 0.000 0.265 165 P C 0.317 177.581 177.300 -0.061 0.000 1.167 165 P CA 0.243 63.316 63.100 -0.044 0.000 0.760 165 P CB 1.045 32.738 31.700 -0.013 0.000 0.783 166 V N 2.564 122.439 119.914 -0.065 0.000 3.096 166 V HA 0.264 4.384 4.120 -0.001 0.000 0.319 166 V C 0.752 176.788 176.094 -0.096 0.000 1.082 166 V CA -0.672 61.580 62.300 -0.079 0.000 1.022 166 V CB 1.163 32.941 31.823 -0.075 0.000 1.103 166 V HN 0.501 nan 8.190 nan 0.000 0.455 167 D N 1.244 121.584 120.400 -0.100 0.000 2.362 167 D HA 0.418 5.058 4.640 -0.001 0.000 0.242 167 D C -0.126 176.062 176.300 -0.187 0.000 1.132 167 D CA 0.145 54.074 54.000 -0.119 0.000 0.907 167 D CB 1.535 42.307 40.800 -0.047 0.000 1.195 167 D HN 0.709 nan 8.370 nan 0.000 0.429 168 A N 2.390 125.042 122.820 -0.279 0.000 2.256 168 A HA 0.399 4.719 4.320 -0.001 0.000 0.317 168 A C -0.405 176.917 177.584 -0.436 0.000 1.318 168 A CA -0.602 51.111 52.037 -0.540 0.000 0.894 168 A CB 0.164 18.753 19.000 -0.684 0.000 1.165 168 A HN 0.350 nan 8.150 nan 0.000 0.525 169 I N 4.584 124.905 120.570 -0.415 0.000 2.555 169 I HA 0.229 4.398 4.170 -0.001 0.000 0.275 169 I C -0.124 175.855 176.117 -0.229 0.000 1.082 169 I CA -0.315 60.882 61.300 -0.172 0.000 1.167 169 I CB -0.550 37.395 38.000 -0.092 0.000 1.312 169 I HN 0.566 nan 8.210 nan 0.000 0.493 170 F N 2.156 122.124 119.950 0.030 0.000 2.044 170 F HA -0.027 4.500 4.527 -0.001 0.000 0.287 170 F C 1.935 177.720 175.800 -0.024 0.000 1.155 170 F CA 0.715 58.704 58.000 -0.019 0.000 1.152 170 F CB -0.925 38.066 39.000 -0.015 0.000 1.013 170 F HN 0.351 nan 8.300 nan 0.000 0.478 171 S N 3.523 119.356 115.700 0.221 0.000 4.531 171 S HA -0.122 4.347 4.470 -0.001 0.000 0.544 171 S C -1.240 173.402 174.600 0.071 0.000 0.972 171 S CA -0.421 57.847 58.200 0.114 0.000 1.138 171 S CB -0.045 63.204 63.200 0.081 0.000 1.052 171 S HN 0.119 nan 8.310 nan 0.000 0.472 172 P HA 0.025 nan 4.420 nan 0.000 0.229 172 P C 0.249 177.580 177.300 0.052 0.000 1.160 172 P CA 0.286 63.411 63.100 0.042 0.000 0.777 172 P CB -0.051 31.670 31.700 0.034 0.000 0.814 173 V N 2.076 122.028 119.914 0.062 0.000 2.583 173 V HA 0.155 4.274 4.120 -0.001 0.000 0.287 173 V C 1.642 177.763 176.094 0.046 0.000 1.051 173 V CA 0.013 62.359 62.300 0.076 0.000 1.010 173 V CB 1.012 32.889 31.823 0.090 0.000 0.988 173 V HN 0.002 nan 8.190 nan 0.000 0.478 174 R N 2.815 123.342 120.500 0.044 0.000 2.437 174 R HA 0.382 4.721 4.340 -0.001 0.000 0.257 174 R C 0.419 176.680 176.300 -0.065 0.000 0.927 174 R CA -0.083 56.004 56.100 -0.022 0.000 1.078 174 R CB 0.282 30.553 30.300 -0.049 0.000 1.161 174 R HN 0.775 nan 8.270 nan 0.000 0.529 175 R N -0.664 119.841 120.500 0.009 0.000 3.466 175 R HA 0.197 4.537 4.340 -0.001 0.000 0.262 175 R C -2.126 174.262 176.300 0.147 0.000 0.997 175 R CA -0.284 55.807 56.100 -0.014 0.000 0.978 175 R CB 1.020 31.173 30.300 -0.246 0.000 1.256 175 R HN -0.119 nan 8.270 nan 0.000 0.536 176 V N 2.179 122.175 119.914 0.137 0.000 2.697 176 V HA 0.803 4.923 4.120 -0.001 0.000 0.300 176 V C -0.552 175.661 176.094 0.199 0.000 1.115 176 V CA -0.050 62.376 62.300 0.210 0.000 0.912 176 V CB 1.199 33.137 31.823 0.192 0.000 1.024 176 V HN 1.012 nan 8.190 nan 0.000 0.431 177 A N 4.276 127.243 122.820 0.244 0.000 2.686 177 A HA 1.171 5.491 4.320 -0.001 0.000 0.263 177 A C -1.197 176.556 177.584 0.282 0.000 1.264 177 A CA -0.659 51.459 52.037 0.134 0.000 0.799 177 A CB 2.128 21.179 19.000 0.084 0.000 1.363 177 A HN 2.007 nan 8.150 nan 0.000 0.507 178 F N -2.434 117.566 119.950 0.085 0.000 2.625 178 F HA 0.433 4.959 4.527 -0.001 0.000 0.311 178 F C -1.141 174.693 175.800 0.056 0.000 0.999 178 F CA -0.949 57.091 58.000 0.067 0.000 1.056 178 F CB -0.014 39.030 39.000 0.073 0.000 1.311 178 F HN 0.518 nan 8.300 nan 0.000 0.548 179 Q N 1.992 121.930 119.800 0.231 0.000 2.199 179 Q HA 0.698 5.038 4.340 -0.001 0.000 0.232 179 Q C 0.162 176.294 176.000 0.219 0.000 0.969 179 Q CA -0.732 55.158 55.803 0.146 0.000 0.925 179 Q CB 2.598 31.387 28.738 0.084 0.000 1.198 179 Q HN 0.786 nan 8.270 nan 0.000 0.494 180 V N -0.378 119.625 119.914 0.149 0.000 3.252 180 V HA 0.064 4.183 4.120 -0.001 0.000 0.320 180 V C -0.130 176.018 176.094 0.089 0.000 1.459 180 V CA -0.106 62.280 62.300 0.143 0.000 1.095 180 V CB 0.040 31.952 31.823 0.149 0.000 0.997 180 V HN 0.715 nan 8.190 nan 0.000 0.469 181 E N 3.552 123.794 120.200 0.070 0.000 3.495 181 E HA -0.165 4.185 4.350 -0.001 0.000 0.272 181 E C 0.032 176.657 176.600 0.042 0.000 0.845 181 E CA 0.814 57.242 56.400 0.047 0.000 0.974 181 E CB 0.135 29.857 29.700 0.037 0.000 0.919 181 E HN 0.643 nan 8.360 nan 0.000 0.556 182 D N 3.199 123.619 120.400 0.033 0.000 2.427 182 D HA 0.128 4.768 4.640 -0.001 0.000 0.226 182 D C -0.384 175.928 176.300 0.019 0.000 1.076 182 D CA -0.566 53.450 54.000 0.028 0.000 0.849 182 D CB 1.699 42.515 40.800 0.027 0.000 1.052 182 D HN 0.275 nan 8.370 nan 0.000 0.515 183 T N 2.970 117.534 114.554 0.017 0.000 4.487 183 T HA 0.148 4.498 4.350 -0.001 0.000 0.232 183 T C -0.912 173.793 174.700 0.010 0.000 0.941 183 T CA -0.530 61.577 62.100 0.011 0.000 1.315 183 T CB -0.151 68.722 68.868 0.009 0.000 0.851 183 T HN 0.289 nan 8.240 nan 0.000 0.559 184 R N 0.046 120.552 120.500 0.010 0.000 2.912 184 R HA 0.894 5.234 4.340 -0.001 0.000 0.262 184 R C 0.964 177.266 176.300 0.004 0.000 1.057 184 R CA -0.392 55.713 56.100 0.008 0.000 0.981 184 R CB 0.392 30.699 30.300 0.012 0.000 1.201 184 R HN 0.292 nan 8.270 nan 0.000 0.484 185 L N -0.487 120.737 121.223 0.002 0.000 2.583 185 L HA 0.729 5.069 4.340 -0.001 0.000 0.165 185 L C 1.518 178.385 176.870 -0.004 0.000 1.560 185 L CA 1.116 55.955 54.840 -0.001 0.000 3.120 185 L CB -1.601 40.457 42.059 -0.001 0.000 2.974 185 L HN 0.809 nan 8.230 nan 0.000 0.955 186 G N -1.636 107.161 108.800 -0.006 0.000 3.692 186 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.265 186 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.265 186 G C 0.091 174.983 174.900 -0.013 0.000 1.733 186 G CA 0.488 45.581 45.100 -0.011 0.000 1.144 186 G HN 1.497 nan 8.290 nan 0.000 0.602 187 Q N 0.105 119.896 119.800 -0.016 0.000 3.660 187 Q HA 0.549 4.889 4.340 -0.001 0.000 0.194 187 Q C -0.300 175.691 176.000 -0.015 0.000 0.872 187 Q CA 0.001 55.794 55.803 -0.016 0.000 0.756 187 Q CB 1.732 30.458 28.738 -0.020 0.000 1.443 187 Q HN 0.987 nan 8.270 nan 0.000 0.460 188 R N 0.244 120.738 120.500 -0.010 0.000 0.952 188 R HA -0.088 4.251 4.340 -0.001 0.000 0.431 188 R C -1.474 174.822 176.300 -0.006 0.000 1.355 188 R CA 0.208 56.303 56.100 -0.008 0.000 0.980 188 R CB -0.545 29.749 30.300 -0.009 0.000 3.071 188 R HN 0.478 nan 8.270 nan 0.000 0.517 189 T N 4.281 118.833 114.554 -0.003 0.000 3.121 189 T HA 0.047 4.396 4.350 -0.001 0.000 0.256 189 T C 0.399 175.099 174.700 0.001 0.000 0.942 189 T CA 0.735 62.835 62.100 -0.000 0.000 1.158 189 T CB 0.103 68.972 68.868 0.002 0.000 0.963 189 T HN 0.475 nan 8.240 nan 0.000 0.660 190 D N 1.170 121.570 120.400 -0.000 0.000 2.119 190 D HA 0.029 4.668 4.640 -0.001 0.000 0.311 190 D C 0.874 177.176 176.300 0.003 0.000 1.155 190 D CA -0.102 53.898 54.000 0.001 0.000 1.036 190 D CB -0.048 40.750 40.800 -0.004 0.000 1.855 190 D HN 0.516 nan 8.370 nan 0.000 0.523 191 L N 1.355 122.574 121.223 -0.006 0.000 2.453 191 L HA 0.286 4.626 4.340 -0.001 0.000 0.274 191 L C -0.091 176.786 176.870 0.011 0.000 1.270 191 L CA -0.055 54.780 54.840 -0.008 0.000 0.822 191 L CB 0.190 42.234 42.059 -0.024 0.000 1.091 191 L HN -0.034 nan 8.230 nan 0.000 0.546 192 D N -0.134 120.279 120.400 0.021 0.000 2.392 192 D HA 0.344 4.983 4.640 -0.001 0.000 0.246 192 D C -1.031 175.296 176.300 0.046 0.000 1.013 192 D CA -0.713 53.313 54.000 0.044 0.000 0.993 192 D CB 2.269 43.111 40.800 0.070 0.000 1.219 192 D HN 0.617 nan 8.370 nan 0.000 0.538 193 K N 1.281 121.717 120.400 0.060 0.000 2.656 193 K HA 0.263 4.582 4.320 -0.001 0.000 0.241 193 K C -0.720 175.931 176.600 0.085 0.000 0.967 193 K CA -0.607 55.718 56.287 0.062 0.000 0.946 193 K CB 1.656 34.185 32.500 0.048 0.000 1.164 193 K HN 0.442 nan 8.250 nan 0.000 0.459 194 L N 2.209 123.489 121.223 0.095 0.000 2.348 194 L HA 0.123 4.462 4.340 -0.001 0.000 0.200 194 L C 0.698 177.641 176.870 0.122 0.000 1.154 194 L CA 1.347 56.254 54.840 0.113 0.000 0.856 194 L CB 0.352 42.462 42.059 0.084 0.000 1.297 194 L HN 0.928 nan 8.230 nan 0.000 0.550 195 T N -0.329 114.309 114.554 0.139 0.000 5.420 195 T HA 0.056 4.406 4.350 -0.001 0.000 0.275 195 T C -0.663 174.117 174.700 0.132 0.000 0.910 195 T CA -0.116 62.056 62.100 0.121 0.000 0.379 195 T CB -1.151 67.764 68.868 0.079 0.000 0.453 195 T HN 0.531 nan 8.240 nan 0.000 0.190 196 L N 0.371 121.697 121.223 0.172 0.000 2.559 196 L HA 0.428 4.767 4.340 -0.001 0.000 0.282 196 L C 1.445 178.352 176.870 0.063 0.000 1.232 196 L CA -0.338 54.625 54.840 0.204 0.000 0.885 196 L CB 0.421 42.585 42.059 0.175 0.000 1.131 196 L HN 0.203 nan 8.230 nan 0.000 0.498 197 R N 2.652 123.183 120.500 0.053 0.000 2.090 197 R HA 0.198 4.538 4.340 -0.001 0.000 0.219 197 R C 0.119 176.336 176.300 -0.139 0.000 1.100 197 R CA 0.064 56.088 56.100 -0.128 0.000 0.991 197 R CB -0.230 30.033 30.300 -0.062 0.000 0.893 197 R HN 0.712 nan 8.270 nan 0.000 0.443 198 I N 1.088 121.714 120.570 0.093 0.000 7.627 198 I HA -0.257 3.912 4.170 -0.001 0.000 0.126 198 I C 0.334 176.550 176.117 0.165 0.000 1.803 198 I CA 0.513 61.914 61.300 0.169 0.000 2.130 198 I CB -0.806 37.344 38.000 0.250 0.000 3.611 198 I HN 0.293 nan 8.210 nan 0.000 0.197 199 W N 4.229 125.546 121.300 0.029 0.000 1.741 199 W HA 0.196 4.856 4.660 -0.001 0.000 0.363 199 W C 1.177 177.673 176.519 -0.037 0.000 1.564 199 W CA 0.568 57.897 57.345 -0.027 0.000 1.688 199 W CB 0.267 29.684 29.460 -0.072 0.000 1.382 199 W HN 0.430 nan 8.180 nan 0.000 0.725 200 T N 2.930 117.761 114.554 0.462 0.000 2.689 200 T HA -0.173 4.177 4.350 -0.001 0.000 0.318 200 T C -0.803 173.994 174.700 0.162 0.000 1.006 200 T CA 0.810 63.039 62.100 0.215 0.000 1.158 200 T CB -0.050 68.872 68.868 0.089 0.000 1.086 200 T HN 0.243 nan 8.240 nan 0.000 0.474 201 D N -1.250 119.239 120.400 0.147 0.000 2.665 201 D HA 0.542 5.181 4.640 -0.001 0.000 0.287 201 D C 0.896 177.242 176.300 0.076 0.000 1.266 201 D CA -0.405 53.658 54.000 0.106 0.000 0.830 201 D CB 0.469 41.342 40.800 0.121 0.000 1.356 201 D HN 0.531 nan 8.370 nan 0.000 0.437 202 G N -0.251 108.575 108.800 0.044 0.000 2.632 202 G HA2 0.065 4.025 3.960 -0.001 0.000 0.220 202 G HA3 0.065 4.025 3.960 -0.001 0.000 0.220 202 G C 1.081 175.995 174.900 0.024 0.000 1.439 202 G CA 0.954 46.065 45.100 0.018 0.000 0.934 202 G HN 0.462 nan 8.290 nan 0.000 0.536 203 S N 0.059 115.763 115.700 0.006 0.000 2.289 203 S HA 0.126 4.596 4.470 -0.001 0.000 0.193 203 S C 1.599 176.218 174.600 0.031 0.000 1.002 203 S CA 0.602 58.808 58.200 0.010 0.000 0.951 203 S CB -1.175 62.010 63.200 -0.024 0.000 0.920 203 S HN 1.075 nan 8.310 nan 0.000 0.502 204 V N 2.926 122.858 119.914 0.030 0.000 3.239 204 V HA 0.224 4.343 4.120 -0.001 0.000 0.297 204 V C -0.258 175.878 176.094 0.069 0.000 1.206 204 V CA 0.385 62.713 62.300 0.047 0.000 1.325 204 V CB 0.008 31.858 31.823 0.045 0.000 0.981 204 V HN 0.632 nan 8.190 nan 0.000 0.513 205 T N 7.284 121.884 114.554 0.076 0.000 2.859 205 T HA 0.432 4.781 4.350 -0.001 0.000 0.281 205 T C -1.837 172.956 174.700 0.155 0.000 1.005 205 T CA -0.667 61.495 62.100 0.104 0.000 1.025 205 T CB 1.568 70.482 68.868 0.077 0.000 0.977 205 T HN 0.718 nan 8.240 nan 0.000 0.458 206 P HA -0.233 nan 4.420 nan 0.000 0.214 206 P C 1.717 179.214 177.300 0.328 0.000 1.099 206 P CA 0.816 64.148 63.100 0.387 0.000 0.976 206 P CB -0.041 31.993 31.700 0.556 0.000 0.774 207 L N -0.150 121.177 121.223 0.174 0.000 2.082 207 L HA -0.293 4.047 4.340 -0.001 0.000 0.223 207 L C 2.116 178.956 176.870 -0.051 0.000 1.086 207 L CA 2.044 56.747 54.840 -0.228 0.000 0.793 207 L CB -1.409 40.516 42.059 -0.223 0.000 0.896 207 L HN 0.077 nan 8.230 nan 0.000 0.441 208 E N -0.909 119.306 120.200 0.025 0.000 2.051 208 E HA -0.235 4.114 4.350 -0.001 0.000 0.192 208 E C 2.153 178.785 176.600 0.053 0.000 0.991 208 E CA 1.190 57.609 56.400 0.032 0.000 0.799 208 E CB -0.376 29.351 29.700 0.043 0.000 0.748 208 E HN 0.702 nan 8.360 nan 0.000 0.449 209 A N 1.589 124.466 122.820 0.096 0.000 1.851 209 A HA -0.203 4.116 4.320 -0.001 0.000 0.216 209 A C 2.230 179.881 177.584 0.111 0.000 1.195 209 A CA 1.467 53.571 52.037 0.110 0.000 0.622 209 A CB -0.847 18.242 19.000 0.150 0.000 0.831 209 A HN 0.256 nan 8.150 nan 0.000 0.444 210 L N 0.674 121.990 121.223 0.154 0.000 1.978 210 L HA -0.280 4.060 4.340 -0.001 0.000 0.218 210 L C 1.833 178.730 176.870 0.046 0.000 1.075 210 L CA 2.892 57.816 54.840 0.139 0.000 0.767 210 L CB -1.325 40.834 42.059 0.168 0.000 0.890 210 L HN 0.512 nan 8.230 nan 0.000 0.434 211 N N -0.811 117.890 118.700 0.002 0.000 2.007 211 N HA -0.258 4.481 4.740 -0.001 0.000 0.197 211 N C 1.779 177.287 175.510 -0.003 0.000 1.050 211 N CA 2.121 55.157 53.050 -0.022 0.000 0.856 211 N CB -0.327 38.141 38.487 -0.031 0.000 1.050 211 N HN 0.518 nan 8.380 nan 0.000 0.423 212 Q N 0.107 119.915 119.800 0.013 0.000 2.197 212 Q HA -0.253 4.086 4.340 -0.001 0.000 0.211 212 Q C 2.141 178.156 176.000 0.025 0.000 0.993 212 Q CA 1.605 57.419 55.803 0.018 0.000 0.883 212 Q CB -0.278 28.476 28.738 0.028 0.000 0.916 212 Q HN 0.471 nan 8.270 nan 0.000 0.418 213 A N 0.822 123.665 122.820 0.039 0.000 1.841 213 A HA -0.219 4.100 4.320 -0.001 0.000 0.216 213 A C 2.414 180.018 177.584 0.033 0.000 1.199 213 A CA 2.147 54.214 52.037 0.048 0.000 0.621 213 A CB -1.375 17.663 19.000 0.064 0.000 0.835 213 A HN 0.382 nan 8.150 nan 0.000 0.445 214 V N -1.735 118.184 119.914 0.008 0.000 2.317 214 V HA -0.231 3.889 4.120 -0.001 0.000 0.251 214 V C 2.540 178.630 176.094 -0.007 0.000 1.065 214 V CA 2.317 64.609 62.300 -0.013 0.000 1.049 214 V CB -1.878 29.913 31.823 -0.053 0.000 0.651 214 V HN 0.711 nan 8.190 nan 0.000 0.450 215 A N 1.569 124.381 122.820 -0.012 0.000 1.859 215 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 215 A C 2.250 179.826 177.584 -0.014 0.000 1.209 215 A CA 2.874 54.898 52.037 -0.022 0.000 0.639 215 A CB -0.856 18.131 19.000 -0.022 0.000 0.835 215 A HN 0.568 nan 8.150 nan 0.000 0.450 216 I N -0.387 120.194 120.570 0.018 0.000 2.068 216 I HA -0.277 3.893 4.170 -0.001 0.000 0.238 216 I C 2.464 178.675 176.117 0.157 0.000 1.046 216 I CA 1.964 63.302 61.300 0.063 0.000 1.306 216 I CB -1.859 36.228 38.000 0.145 0.000 1.023 216 I HN 0.424 nan 8.210 nan 0.000 0.399 217 L N 0.863 122.180 121.223 0.158 0.000 2.137 217 L HA -0.239 4.100 4.340 -0.001 0.000 0.213 217 L C 2.468 179.407 176.870 0.115 0.000 1.085 217 L CA 1.944 56.876 54.840 0.153 0.000 0.760 217 L CB -0.701 41.396 42.059 0.064 0.000 0.893 217 L HN 0.222 nan 8.230 nan 0.000 0.434 218 K N -0.740 119.683 120.400 0.038 0.000 2.007 218 K HA -0.183 4.137 4.320 -0.001 0.000 0.206 218 K C 2.065 178.631 176.600 -0.056 0.000 1.047 218 K CA 1.434 57.717 56.287 -0.007 0.000 0.937 218 K CB -0.281 32.197 32.500 -0.036 0.000 0.718 218 K HN 0.436 nan 8.250 nan 0.000 0.438 219 E N 0.471 120.586 120.200 -0.142 0.000 2.130 219 E HA -0.244 4.106 4.350 -0.001 0.000 0.196 219 E C 1.963 178.226 176.600 -0.562 0.000 0.998 219 E CA 1.276 57.462 56.400 -0.356 0.000 0.806 219 E CB 0.116 29.579 29.700 -0.395 0.000 0.738 219 E HN 0.373 nan 8.360 nan 0.000 0.459 220 H N -0.063 118.903 119.070 -0.175 0.000 2.284 220 H HA -0.102 4.453 4.556 -0.001 0.000 0.304 220 H C 2.321 177.756 175.328 0.178 0.000 1.069 220 H CA 0.954 57.052 56.048 0.085 0.000 1.327 220 H CB -0.316 29.583 29.762 0.228 0.000 1.387 220 H HN 0.198 nan 8.280 nan 0.000 0.498 221 L N 1.622 123.044 121.223 0.332 0.000 2.064 221 L HA -0.258 4.081 4.340 -0.001 0.000 0.216 221 L C 2.090 179.185 176.870 0.375 0.000 1.077 221 L CA 1.425 56.476 54.840 0.351 0.000 0.766 221 L CB -1.102 41.031 42.059 0.124 0.000 0.890 221 L HN 0.353 nan 8.230 nan 0.000 0.435 222 N N -0.611 118.150 118.700 0.102 0.000 2.007 222 N HA -0.265 4.474 4.740 -0.001 0.000 0.197 222 N C 1.768 177.323 175.510 0.075 0.000 1.050 222 N CA 1.615 54.672 53.050 0.012 0.000 0.856 222 N CB -0.471 37.914 38.487 -0.171 0.000 1.050 222 N HN 0.280 nan 8.380 nan 0.000 0.423 223 Y N 0.534 120.854 120.300 0.033 0.000 2.240 223 Y HA -0.214 4.336 4.550 -0.001 0.000 0.278 223 Y C 0.814 176.634 175.900 -0.133 0.000 1.247 223 Y CA 0.711 58.756 58.100 -0.091 0.000 1.183 223 Y CB -1.305 37.044 38.460 -0.185 0.000 0.956 223 Y HN 0.026 nan 8.280 nan 0.000 0.533 224 F N 0.034 120.080 119.950 0.160 0.000 2.670 224 F HA 0.253 4.779 4.527 -0.001 0.000 0.345 224 F C 0.943 176.780 175.800 0.063 0.000 1.303 224 F CA 0.019 58.076 58.000 0.094 0.000 1.172 224 F CB -0.637 38.401 39.000 0.064 0.000 1.602 224 F HN 0.002 nan 8.300 nan 0.000 0.679 225 A N 2.440 125.346 122.820 0.142 0.000 3.245 225 A HA 0.348 4.668 4.320 -0.001 0.000 0.202 225 A C 0.150 177.781 177.584 0.078 0.000 1.796 225 A CA -0.582 51.514 52.037 0.099 0.000 1.861 225 A CB 0.081 19.125 19.000 0.073 0.000 1.445 225 A HN 0.457 nan 8.150 nan 0.000 0.438 226 N N 1.405 120.137 118.700 0.053 0.000 2.434 226 N HA 0.499 5.239 4.740 -0.001 0.000 0.272 226 N C -2.547 172.982 175.510 0.032 0.000 1.040 226 N CA -0.995 52.079 53.050 0.040 0.000 0.956 226 N CB 0.783 39.288 38.487 0.029 0.000 1.108 226 N HN 0.474 nan 8.380 nan 0.000 0.481 227 P HA 0.386 nan 4.420 nan 0.000 0.289 227 P C -1.028 176.281 177.300 0.017 0.000 1.302 227 P CA -0.507 62.608 63.100 0.024 0.000 0.923 227 P CB 2.009 33.731 31.700 0.037 0.000 1.238 228 E N 0.000 120.206 120.200 0.010 0.000 2.725 228 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 228 E CA 0.000 56.404 56.400 0.007 0.000 0.976 228 E CB 0.000 29.701 29.700 0.001 0.000 0.812 228 E HN 0.000 nan 8.360 nan 0.000 0.440