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 3p3n_1_A DATA FIRST_RESID 9 DATA SEQUENCE VASGSGEPRE EAGALGPAWD ESQLRSYSFP TRPIPRLSQS DPRAEELIEN DATA SEQUENCE EEPVVLTDTN LVYPALKWDL EYLQENIGNG DFSVYSASTH KFLYYDEKKM DATA SEQUENCE ANFQNFKPRS NREEMKFHEF VEKLQDIQQR GGEERLYLQQ TLNDTVGRKI DATA SEQUENCE VMDFLGFNWN WINKQQGKRG WGQLTSNLLL IGMEGNVTPA HYDEQQNFFA DATA SEQUENCE QIKGYKRCIL FPPDQFECLY PYPVHHPCDR QSQVDFDNPD YERFPNFQNV DATA SEQUENCE VGYETVVGPG DVLYIPMYWW HHIESLLNGG ITITVNFWYK GAPTPKRIEY DATA SEQUENCE PLKAHQKVAI MRNIEKMLGE ALGNPQEVGP LLNTMIKGRY N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 176.088 176.094 -0.010 0.000 1.182 9 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 9 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 10 A N 0.555 123.373 122.820 -0.005 0.000 3.113 10 A HA 0.625 4.945 4.320 0.001 0.000 0.307 10 A C 1.354 178.945 177.584 0.012 0.000 1.025 10 A CA 0.664 52.699 52.037 -0.005 0.000 1.012 10 A CB -0.019 18.978 19.000 -0.005 0.000 1.085 10 A HN 1.677 nan 8.150 nan 0.000 0.519 11 S N -0.414 115.299 115.700 0.021 0.000 2.348 11 S HA 0.423 4.893 4.470 0.001 0.000 0.219 11 S C 1.386 176.019 174.600 0.055 0.000 1.033 11 S CA 1.264 59.486 58.200 0.036 0.000 0.974 11 S CB -0.272 62.953 63.200 0.041 0.000 0.868 11 S HN 1.985 nan 8.310 nan 0.000 0.459 12 G N 0.989 109.827 108.800 0.064 0.000 2.246 12 G HA2 -0.129 3.831 3.960 0.001 0.000 0.196 12 G HA3 -0.129 3.831 3.960 0.001 0.000 0.196 12 G C 0.724 175.690 174.900 0.110 0.000 1.180 12 G CA 0.424 45.576 45.100 0.087 0.000 1.291 12 G HN 1.100 nan 8.290 nan 0.000 0.508 13 S N 1.352 117.141 115.700 0.149 0.000 2.603 13 S HA 0.472 4.942 4.470 0.001 0.000 0.220 13 S C 1.734 176.465 174.600 0.219 0.000 0.967 13 S CA 1.184 59.495 58.200 0.185 0.000 0.920 13 S CB -0.196 63.121 63.200 0.194 0.000 0.773 13 S HN 2.705 nan 8.310 nan 0.000 0.529 14 G N 0.895 109.798 108.800 0.171 0.000 2.693 14 G HA2 0.096 4.057 3.960 0.001 0.000 0.226 14 G HA3 0.096 4.057 3.960 0.001 0.000 0.226 14 G C -0.271 174.698 174.900 0.115 0.000 1.354 14 G CA -0.381 44.793 45.100 0.124 0.000 0.873 14 G HN 1.106 nan 8.290 nan 0.000 0.562 15 E N 0.726 120.949 120.200 0.039 0.000 2.351 15 E HA 0.534 4.885 4.350 0.001 0.000 0.266 15 E C -1.456 175.071 176.600 -0.122 0.000 1.031 15 E CA -0.470 55.903 56.400 -0.045 0.000 0.911 15 E CB -0.563 29.108 29.700 -0.049 0.000 0.986 15 E HN 0.734 nan 8.360 nan 0.000 0.446 16 P HA -0.025 nan 4.420 nan 0.000 0.257 16 P C -0.184 176.873 177.300 -0.406 0.000 1.162 16 P CA 0.193 62.825 63.100 -0.779 0.000 0.762 16 P CB 0.329 31.277 31.700 -1.253 0.000 0.753 17 R N 2.614 122.990 120.500 -0.205 0.000 2.698 17 R HA 0.069 4.410 4.340 0.001 0.000 0.266 17 R C 0.550 176.770 176.300 -0.134 0.000 1.026 17 R CA 0.125 56.176 56.100 -0.081 0.000 1.102 17 R CB 0.298 30.634 30.300 0.060 0.000 0.978 17 R HN 0.454 nan 8.270 nan 0.000 0.436 18 E N 1.656 121.809 120.200 -0.078 0.000 2.146 18 E HA 0.054 4.405 4.350 0.001 0.000 0.282 18 E C -0.548 176.037 176.600 -0.025 0.000 0.989 18 E CA -0.250 56.108 56.400 -0.071 0.000 0.799 18 E CB 1.613 31.277 29.700 -0.061 0.000 1.088 18 E HN 0.348 nan 8.360 nan 0.000 0.397 19 E N 0.684 120.874 120.200 -0.015 0.000 2.392 19 E HA 0.297 4.648 4.350 0.001 0.000 0.264 19 E C 0.060 176.665 176.600 0.009 0.000 1.024 19 E CA -0.426 55.986 56.400 0.020 0.000 0.903 19 E CB 1.225 30.948 29.700 0.037 0.000 0.963 19 E HN 0.578 nan 8.360 nan 0.000 0.432 20 A N 1.247 124.077 122.820 0.016 0.000 2.511 20 A HA 0.490 4.811 4.320 0.001 0.000 0.242 20 A C 1.405 178.993 177.584 0.006 0.000 1.069 20 A CA 0.430 52.472 52.037 0.007 0.000 0.763 20 A CB -0.412 18.593 19.000 0.008 0.000 1.001 20 A HN 1.633 nan 8.150 nan 0.000 0.498 21 G N 0.606 109.407 108.800 0.001 0.000 2.142 21 G HA2 0.212 4.173 3.960 0.001 0.000 0.225 21 G HA3 0.212 4.173 3.960 0.001 0.000 0.225 21 G C 0.921 175.820 174.900 -0.002 0.000 1.015 21 G CA 0.831 45.931 45.100 0.001 0.000 0.716 21 G HN 2.638 nan 8.290 nan 0.000 0.508 22 A N -1.792 121.024 122.820 -0.007 0.000 2.748 22 A HA -0.227 4.094 4.320 0.001 0.000 0.297 22 A C 1.458 179.035 177.584 -0.011 0.000 1.508 22 A CA 1.707 53.737 52.037 -0.012 0.000 0.799 22 A CB -1.648 17.345 19.000 -0.012 0.000 1.011 22 A HN 1.436 nan 8.150 nan 0.000 0.500 23 L N -0.642 120.578 121.223 -0.006 0.000 2.660 23 L HA 0.362 4.703 4.340 0.001 0.000 0.238 23 L C 1.504 178.366 176.870 -0.013 0.000 1.161 23 L CA 0.631 55.470 54.840 -0.002 0.000 0.937 23 L CB -0.884 41.183 42.059 0.013 0.000 1.122 23 L HN 1.423 nan 8.230 nan 0.000 0.435 24 G N 0.844 109.626 108.800 -0.030 0.000 2.795 24 G HA2 -0.187 3.774 3.960 0.001 0.000 0.664 24 G HA3 -0.187 3.774 3.960 0.001 0.000 0.664 24 G C -2.808 172.041 174.900 -0.084 0.000 1.381 24 G CA -0.957 44.112 45.100 -0.052 0.000 0.853 24 G HN 0.075 nan 8.290 nan 0.000 0.545 25 P HA 0.438 nan 4.420 nan 0.000 0.275 25 P C 0.923 178.079 177.300 -0.241 0.000 1.228 25 P CA 0.664 63.623 63.100 -0.234 0.000 0.786 25 P CB 1.235 32.749 31.700 -0.309 0.000 0.927 26 A N 3.886 126.522 122.820 -0.307 0.000 1.972 26 A HA -0.011 4.310 4.320 0.001 0.000 0.219 26 A C 0.775 178.197 177.584 -0.270 0.000 1.169 26 A CA 1.057 52.940 52.037 -0.256 0.000 0.635 26 A CB -0.693 18.166 19.000 -0.235 0.000 0.810 26 A HN 0.786 nan 8.150 nan 0.000 0.446 27 W N -1.951 119.167 121.300 -0.303 0.000 2.926 27 W HA 0.527 5.188 4.660 0.001 0.000 0.361 27 W C -2.043 174.401 176.519 -0.125 0.000 1.195 27 W CA -0.711 56.501 57.345 -0.223 0.000 1.177 27 W CB -0.201 29.084 29.460 -0.291 0.000 1.453 27 W HN 0.255 nan 8.180 nan 0.000 0.571 28 D N -2.087 118.400 120.400 0.146 0.000 2.547 28 D HA 0.434 5.075 4.640 0.001 0.000 0.231 28 D C 1.039 177.510 176.300 0.285 0.000 1.099 28 D CA 0.067 54.079 54.000 0.021 0.000 0.901 28 D CB 1.593 42.367 40.800 -0.042 0.000 1.478 28 D HN 0.554 nan 8.370 nan 0.000 0.471 29 E N 0.599 120.916 120.200 0.195 0.000 2.136 29 E HA -0.323 4.028 4.350 0.001 0.000 0.208 29 E C 1.809 178.499 176.600 0.150 0.000 1.035 29 E CA 2.613 59.143 56.400 0.216 0.000 0.838 29 E CB -1.463 28.301 29.700 0.107 0.000 0.748 29 E HN 0.672 nan 8.360 nan 0.000 0.459 30 S N -0.245 115.515 115.700 0.099 0.000 2.571 30 S HA -0.183 4.287 4.470 0.001 0.000 0.245 30 S C 1.835 176.479 174.600 0.074 0.000 0.976 30 S CA 1.542 59.781 58.200 0.065 0.000 0.954 30 S CB -0.198 63.028 63.200 0.043 0.000 0.756 30 S HN 0.697 nan 8.310 nan 0.000 0.535 31 Q N -0.196 119.676 119.800 0.120 0.000 2.352 31 Q HA 0.381 4.722 4.340 0.001 0.000 0.212 31 Q C -0.152 175.892 176.000 0.073 0.000 0.888 31 Q CA -0.023 55.843 55.803 0.104 0.000 0.934 31 Q CB 0.333 29.159 28.738 0.148 0.000 1.093 31 Q HN 0.551 nan 8.270 nan 0.000 0.523 32 L N 1.772 123.040 121.223 0.074 0.000 2.326 32 L HA 0.322 4.663 4.340 0.001 0.000 0.278 32 L C 0.302 177.166 176.870 -0.010 0.000 1.092 32 L CA -0.379 54.487 54.840 0.045 0.000 0.810 32 L CB 0.804 42.898 42.059 0.059 0.000 1.153 32 L HN 0.045 nan 8.230 nan 0.000 0.439 33 R N 1.148 121.627 120.500 -0.035 0.000 2.707 33 R HA 0.246 4.587 4.340 0.001 0.000 0.270 33 R C -0.222 175.788 176.300 -0.482 0.000 1.083 33 R CA -0.268 55.700 56.100 -0.220 0.000 1.182 33 R CB 0.687 30.875 30.300 -0.186 0.000 1.084 33 R HN 0.524 nan 8.270 nan 0.000 0.528 34 S N 0.579 115.933 115.700 -0.578 0.000 2.462 34 S HA 0.468 4.939 4.470 0.001 0.000 0.294 34 S C -1.379 172.776 174.600 -0.741 0.000 1.144 34 S CA -0.489 57.400 58.200 -0.520 0.000 1.088 34 S CB 0.482 63.543 63.200 -0.231 0.000 1.009 34 S HN 0.280 nan 8.310 nan 0.000 0.484 35 Y N 0.217 120.432 120.300 -0.142 0.000 2.605 35 Y HA 0.311 4.861 4.550 0.001 0.000 0.343 35 Y C 1.331 177.038 175.900 -0.322 0.000 1.036 35 Y CA -1.305 56.644 58.100 -0.252 0.000 1.065 35 Y CB 1.225 39.343 38.460 -0.570 0.000 1.288 35 Y HN 0.621 nan 8.280 nan 0.000 0.481 36 S N 0.042 115.761 115.700 0.032 0.000 2.607 36 S HA 0.095 4.566 4.470 0.001 0.000 0.224 36 S C -0.123 174.480 174.600 0.004 0.000 0.969 36 S CA 0.031 58.278 58.200 0.078 0.000 0.927 36 S CB -1.095 62.291 63.200 0.309 0.000 0.772 36 S HN 0.407 nan 8.310 nan 0.000 0.533 37 F N 0.626 120.592 119.950 0.025 0.000 2.556 37 F HA 0.905 5.432 4.527 0.001 0.000 0.327 37 F C -2.757 173.050 175.800 0.013 0.000 1.059 37 F CA -3.095 54.868 58.000 -0.061 0.000 0.953 37 F CB 0.103 38.985 39.000 -0.196 0.000 1.227 37 F HN -0.212 nan 8.300 nan 0.000 0.478 38 P HA 0.476 nan 4.420 nan 0.000 0.281 38 P C -1.164 176.258 177.300 0.202 0.000 1.264 38 P CA -0.326 62.837 63.100 0.103 0.000 0.824 38 P CB 1.880 33.611 31.700 0.052 0.000 1.092 39 T N -2.824 111.796 114.554 0.109 0.000 2.889 39 T HA 0.638 4.989 4.350 0.001 0.000 0.315 39 T C -0.268 174.431 174.700 -0.003 0.000 1.291 39 T CA -0.934 61.215 62.100 0.081 0.000 1.028 39 T CB 1.574 70.528 68.868 0.144 0.000 1.235 39 T HN 0.661 nan 8.240 nan 0.000 0.491 40 R N -0.348 120.098 120.500 -0.090 0.000 2.873 40 R HA 0.925 5.266 4.340 0.001 0.000 0.264 40 R C -3.388 172.902 176.300 -0.016 0.000 1.026 40 R CA -1.972 54.079 56.100 -0.082 0.000 1.002 40 R CB -0.363 29.832 30.300 -0.176 0.000 1.174 40 R HN 0.718 nan 8.270 nan 0.000 0.488 41 P HA 0.357 nan 4.420 nan 0.000 0.279 41 P C -0.400 176.984 177.300 0.140 0.000 1.239 41 P CA -0.649 62.506 63.100 0.093 0.000 0.789 41 P CB 0.383 32.137 31.700 0.089 0.000 0.933 42 I N 4.583 125.250 120.570 0.161 0.000 2.529 42 I HA 0.167 4.338 4.170 0.001 0.000 0.284 42 I C -1.802 174.386 176.117 0.118 0.000 1.082 42 I CA -2.078 59.322 61.300 0.167 0.000 1.406 42 I CB 0.390 38.458 38.000 0.113 0.000 1.405 42 I HN 0.207 nan 8.210 nan 0.000 0.548 43 P HA 0.139 nan 4.420 nan 0.000 0.266 43 P C -1.000 176.343 177.300 0.071 0.000 1.195 43 P CA -0.099 63.051 63.100 0.083 0.000 0.768 43 P CB 0.407 32.153 31.700 0.077 0.000 0.838 44 R N 2.693 123.230 120.500 0.063 0.000 2.288 44 R HA 0.577 4.917 4.340 0.001 0.000 0.326 44 R C -0.428 175.892 176.300 0.032 0.000 0.959 44 R CA -0.514 55.617 56.100 0.052 0.000 0.834 44 R CB 0.648 30.984 30.300 0.061 0.000 1.157 44 R HN 0.476 nan 8.270 nan 0.000 0.470 45 L N 0.225 121.460 121.223 0.018 0.000 2.277 45 L HA 0.492 4.833 4.340 0.001 0.000 0.254 45 L C -0.025 176.828 176.870 -0.028 0.000 1.044 45 L CA -0.990 53.851 54.840 0.003 0.000 0.842 45 L CB 2.175 44.242 42.059 0.014 0.000 1.422 45 L HN 0.419 nan 8.230 nan 0.000 0.422 46 S N 0.095 115.773 115.700 -0.037 0.000 2.562 46 S HA 0.061 4.532 4.470 0.001 0.000 0.275 46 S C 0.641 175.200 174.600 -0.069 0.000 1.281 46 S CA -0.435 57.723 58.200 -0.070 0.000 1.045 46 S CB 1.209 64.371 63.200 -0.063 0.000 0.962 46 S HN 0.688 nan 8.310 nan 0.000 0.503 47 Q N 3.450 123.175 119.800 -0.125 0.000 2.439 47 Q HA -0.087 4.253 4.340 0.001 0.000 0.211 47 Q C 1.333 177.318 176.000 -0.025 0.000 0.978 47 Q CA 2.070 57.816 55.803 -0.094 0.000 0.897 47 Q CB -0.570 27.983 28.738 -0.308 0.000 0.956 47 Q HN 0.784 nan 8.270 nan 0.000 0.483 48 S N -0.687 114.984 115.700 -0.049 0.000 2.558 48 S HA 0.016 4.487 4.470 0.001 0.000 0.217 48 S C 0.490 175.080 174.600 -0.017 0.000 0.975 48 S CA -0.084 58.100 58.200 -0.026 0.000 0.912 48 S CB 0.039 63.214 63.200 -0.041 0.000 0.776 48 S HN 0.272 nan 8.310 nan 0.000 0.526 49 D N 3.031 123.421 120.400 -0.016 0.000 2.390 49 D HA 0.235 4.876 4.640 0.001 0.000 0.249 49 D C -1.753 174.547 176.300 -0.001 0.000 1.144 49 D CA -1.980 52.015 54.000 -0.008 0.000 0.880 49 D CB 1.549 42.346 40.800 -0.006 0.000 1.182 49 D HN 0.011 nan 8.370 nan 0.000 0.451 50 P HA -0.030 nan 4.420 nan 0.000 0.218 50 P C 1.151 178.454 177.300 0.004 0.000 1.149 50 P CA 0.943 64.042 63.100 -0.002 0.000 0.817 50 P CB 0.276 31.973 31.700 -0.004 0.000 0.785 51 R N -0.322 120.184 120.500 0.010 0.000 2.127 51 R HA -0.091 4.250 4.340 0.001 0.000 0.238 51 R C 2.199 178.513 176.300 0.024 0.000 1.134 51 R CA 1.501 57.612 56.100 0.019 0.000 0.975 51 R CB -0.941 29.373 30.300 0.024 0.000 0.865 51 R HN 0.174 nan 8.270 nan 0.000 0.447 52 A N 0.720 123.554 122.820 0.023 0.000 1.929 52 A HA -0.156 4.164 4.320 0.001 0.000 0.216 52 A C 1.942 179.539 177.584 0.023 0.000 1.176 52 A CA 1.230 53.288 52.037 0.035 0.000 0.628 52 A CB -0.184 18.840 19.000 0.040 0.000 0.816 52 A HN 0.172 nan 8.150 nan 0.000 0.444 53 E N -0.171 120.032 120.200 0.004 0.000 2.208 53 E HA -0.121 4.230 4.350 0.001 0.000 0.193 53 E C 1.906 178.484 176.600 -0.036 0.000 0.988 53 E CA 1.117 57.499 56.400 -0.030 0.000 0.828 53 E CB -0.090 29.587 29.700 -0.038 0.000 0.763 53 E HN 0.717 nan 8.360 nan 0.000 0.478 54 E N -0.340 119.854 120.200 -0.010 0.000 2.072 54 E HA -0.118 4.233 4.350 0.001 0.000 0.190 54 E C 1.916 178.524 176.600 0.014 0.000 0.982 54 E CA 0.630 57.030 56.400 0.001 0.000 0.803 54 E CB 0.034 29.742 29.700 0.013 0.000 0.755 54 E HN 0.289 nan 8.360 nan 0.000 0.453 55 L N 1.021 122.259 121.223 0.024 0.000 2.056 55 L HA -0.191 4.150 4.340 0.001 0.000 0.207 55 L C 2.485 179.385 176.870 0.050 0.000 1.078 55 L CA 0.629 55.495 54.840 0.044 0.000 0.749 55 L CB -0.390 41.701 42.059 0.054 0.000 0.901 55 L HN 0.253 nan 8.230 nan 0.000 0.433 56 I N -0.224 120.332 120.570 -0.023 0.000 2.226 56 I HA -0.239 3.932 4.170 0.001 0.000 0.245 56 I C 2.543 178.604 176.117 -0.093 0.000 1.100 56 I CA 1.257 62.446 61.300 -0.186 0.000 1.374 56 I CB -0.916 36.883 38.000 -0.334 0.000 1.057 56 I HN 0.290 nan 8.210 nan 0.000 0.413 57 E N 1.928 122.087 120.200 -0.069 0.000 2.072 57 E HA -0.163 4.188 4.350 0.001 0.000 0.191 57 E C 1.480 178.101 176.600 0.035 0.000 0.985 57 E CA 1.370 57.745 56.400 -0.040 0.000 0.801 57 E CB -0.399 29.271 29.700 -0.050 0.000 0.750 57 E HN 0.560 nan 8.360 nan 0.000 0.452 58 N N 1.117 119.850 118.700 0.055 0.000 2.362 58 N HA 0.001 4.741 4.740 0.001 0.000 0.204 58 N C -0.807 174.779 175.510 0.127 0.000 1.166 58 N CA 0.238 53.340 53.050 0.087 0.000 0.831 58 N CB 0.147 38.683 38.487 0.081 0.000 1.008 58 N HN 0.151 nan 8.380 nan 0.000 0.472 59 E N 0.764 121.057 120.200 0.156 0.000 2.252 59 E HA -0.211 4.139 4.350 0.001 0.000 0.218 59 E C -0.922 175.690 176.600 0.019 0.000 1.253 59 E CA 0.726 57.244 56.400 0.197 0.000 0.705 59 E CB -1.394 28.418 29.700 0.186 0.000 1.172 59 E HN 0.603 nan 8.360 nan 0.000 0.369 60 E N 0.429 120.605 120.200 -0.040 0.000 2.256 60 E HA 0.378 4.728 4.350 0.001 0.000 0.267 60 E C -2.369 173.984 176.600 -0.412 0.000 0.892 60 E CA -2.357 53.825 56.400 -0.364 0.000 0.775 60 E CB 1.980 31.617 29.700 -0.104 0.000 1.207 60 E HN -0.055 nan 8.360 nan 0.000 0.420 61 P HA 0.033 nan 4.420 nan 0.000 0.270 61 P C -0.739 176.488 177.300 -0.122 0.000 1.223 61 P CA -0.081 62.724 63.100 -0.493 0.000 0.785 61 P CB 0.958 32.288 31.700 -0.618 0.000 0.923 62 V N 2.269 122.194 119.914 0.019 0.000 2.903 62 V HA 0.147 4.268 4.120 0.001 0.000 0.289 62 V C -1.159 175.000 176.094 0.109 0.000 1.355 62 V CA -0.743 61.604 62.300 0.080 0.000 0.953 62 V CB 2.394 34.286 31.823 0.114 0.000 1.102 62 V HN 0.199 nan 8.190 nan 0.000 0.435 63 V N 7.641 127.603 119.914 0.080 0.000 2.406 63 V HA 0.459 4.579 4.120 0.001 0.000 0.272 63 V C 0.102 176.222 176.094 0.044 0.000 1.043 63 V CA -0.294 62.052 62.300 0.077 0.000 0.915 63 V CB 1.326 33.191 31.823 0.071 0.000 0.988 63 V HN 0.687 nan 8.190 nan 0.000 0.466 64 L N 5.218 126.448 121.223 0.012 0.000 2.264 64 L HA 0.342 4.683 4.340 0.001 0.000 0.289 64 L C 1.465 178.254 176.870 -0.135 0.000 1.044 64 L CA -0.204 54.583 54.840 -0.087 0.000 0.807 64 L CB 1.642 43.589 42.059 -0.187 0.000 1.192 64 L HN 0.835 nan 8.230 nan 0.000 0.425 65 T N -3.227 111.255 114.554 -0.120 0.000 3.057 65 T HA -0.005 4.346 4.350 0.001 0.000 0.254 65 T C 0.566 175.167 174.700 -0.165 0.000 1.094 65 T CA 0.368 62.401 62.100 -0.111 0.000 1.088 65 T CB -0.074 68.758 68.868 -0.059 0.000 0.934 65 T HN 0.657 nan 8.240 nan 0.000 0.497 66 D N 1.257 121.518 120.400 -0.231 0.000 2.819 66 D HA 0.089 4.730 4.640 0.001 0.000 0.326 66 D C 1.267 177.328 176.300 -0.399 0.000 1.408 66 D CA 0.031 53.875 54.000 -0.261 0.000 0.811 66 D CB -0.232 40.450 40.800 -0.197 0.000 1.148 66 D HN 0.387 nan 8.370 nan 0.000 0.457 67 T N -3.022 111.194 114.554 -0.564 0.000 2.985 67 T HA -0.101 4.250 4.350 0.001 0.000 0.266 67 T C 1.018 175.347 174.700 -0.618 0.000 1.076 67 T CA 0.392 61.965 62.100 -0.878 0.000 1.135 67 T CB -0.378 67.668 68.868 -1.370 0.000 0.890 67 T HN 0.146 nan 8.240 nan 0.000 0.480 68 N N 0.152 118.588 118.700 -0.440 0.000 2.776 68 N HA -0.139 4.602 4.740 0.001 0.000 0.250 68 N C 0.640 175.951 175.510 -0.331 0.000 1.112 68 N CA 0.769 53.640 53.050 -0.299 0.000 0.733 68 N CB -1.556 36.759 38.487 -0.286 0.000 1.097 68 N HN 0.371 nan 8.380 nan 0.000 0.558 69 L N 1.129 122.056 121.223 -0.493 0.000 1.990 69 L HA -0.128 4.212 4.340 0.001 0.000 0.213 69 L C 1.684 178.173 176.870 -0.636 0.000 1.072 69 L CA 2.488 56.974 54.840 -0.590 0.000 0.755 69 L CB -0.289 41.343 42.059 -0.712 0.000 0.889 69 L HN 0.280 nan 8.230 nan 0.000 0.432 70 V N -3.678 115.861 119.914 -0.624 0.000 2.804 70 V HA 0.148 4.268 4.120 0.001 0.000 0.360 70 V C 1.409 177.247 176.094 -0.426 0.000 1.282 70 V CA -0.472 61.336 62.300 -0.820 0.000 1.274 70 V CB -1.232 29.968 31.823 -1.039 0.000 1.415 70 V HN 0.458 nan 8.190 nan 0.000 0.610 71 Y N 3.213 123.319 120.300 -0.323 0.000 2.062 71 Y HA -0.123 4.426 4.550 -0.001 0.000 0.276 71 Y C -0.583 175.213 175.900 -0.173 0.000 1.189 71 Y CA 2.711 60.680 58.100 -0.218 0.000 1.130 71 Y CB -1.567 36.799 38.460 -0.156 0.000 0.959 71 Y HN 0.411 nan 8.280 nan 0.000 0.499 72 P HA -0.137 nan 4.420 nan 0.000 0.219 72 P C 1.027 178.089 177.300 -0.396 0.000 1.146 72 P CA 2.309 65.229 63.100 -0.300 0.000 0.808 72 P CB -0.282 31.452 31.700 0.057 0.000 0.779 73 A N -1.245 121.190 122.820 -0.642 0.000 2.218 73 A HA 0.046 4.367 4.320 0.001 0.000 0.209 73 A C 1.888 178.914 177.584 -0.931 0.000 1.168 73 A CA 0.256 51.378 52.037 -1.525 0.000 0.804 73 A CB -1.217 16.501 19.000 -2.136 0.000 0.834 73 A HN 0.104 nan 8.150 nan 0.000 0.482 74 L N -0.005 120.870 121.223 -0.580 0.000 2.261 74 L HA -0.231 4.110 4.340 0.001 0.000 0.216 74 L C 2.394 179.105 176.870 -0.265 0.000 1.114 74 L CA 1.877 56.494 54.840 -0.371 0.000 0.777 74 L CB -0.394 41.480 42.059 -0.308 0.000 0.910 74 L HN 0.611 nan 8.230 nan 0.000 0.440 75 K N -1.664 118.561 120.400 -0.292 0.000 2.459 75 K HA -0.072 4.249 4.320 0.001 0.000 0.193 75 K C 0.019 176.537 176.600 -0.136 0.000 1.030 75 K CA -0.243 55.920 56.287 -0.208 0.000 1.026 75 K CB -0.110 32.236 32.500 -0.257 0.000 0.809 75 K HN -0.014 nan 8.250 nan 0.000 0.504 76 W N 3.890 124.989 121.300 -0.334 0.000 2.193 76 W HA 0.093 4.754 4.660 0.001 0.000 0.338 76 W C 0.142 176.610 176.519 -0.084 0.000 1.310 76 W CA -0.586 56.617 57.345 -0.237 0.000 1.243 76 W CB 0.110 29.533 29.460 -0.062 0.000 1.165 76 W HN 0.345 nan 8.180 nan 0.000 0.566 77 D N -0.430 120.094 120.400 0.207 0.000 2.643 77 D HA 0.199 4.840 4.640 0.001 0.000 0.283 77 D C 0.519 176.932 176.300 0.190 0.000 1.242 77 D CA -0.802 53.300 54.000 0.169 0.000 0.863 77 D CB 0.466 41.331 40.800 0.109 0.000 1.382 77 D HN 0.186 nan 8.370 nan 0.000 0.444 78 L N -0.210 121.123 121.223 0.183 0.000 2.013 78 L HA -0.162 4.179 4.340 0.001 0.000 0.212 78 L C 2.449 179.422 176.870 0.171 0.000 1.073 78 L CA 1.830 56.810 54.840 0.233 0.000 0.753 78 L CB -0.400 41.747 42.059 0.146 0.000 0.890 78 L HN 0.630 nan 8.230 nan 0.000 0.432 79 E N -0.132 120.138 120.200 0.117 0.000 2.049 79 E HA -0.324 4.027 4.350 0.001 0.000 0.198 79 E C 2.238 178.874 176.600 0.060 0.000 1.007 79 E CA 2.099 58.547 56.400 0.081 0.000 0.809 79 E CB -0.315 29.431 29.700 0.077 0.000 0.749 79 E HN 0.481 nan 8.360 nan 0.000 0.450 80 Y N 0.960 121.227 120.300 -0.055 0.000 2.224 80 Y HA -0.194 4.357 4.550 0.002 0.000 0.289 80 Y C 2.118 177.862 175.900 -0.260 0.000 1.146 80 Y CA 1.582 59.615 58.100 -0.112 0.000 1.182 80 Y CB -0.106 38.317 38.460 -0.063 0.000 0.983 80 Y HN 0.042 nan 8.280 nan 0.000 0.524 81 L N -0.113 121.025 121.223 -0.142 0.000 2.027 81 L HA -0.242 4.099 4.340 0.001 0.000 0.206 81 L C 2.650 178.992 176.870 -0.879 0.000 1.074 81 L CA 1.801 56.264 54.840 -0.629 0.000 0.745 81 L CB -0.771 40.852 42.059 -0.727 0.000 0.898 81 L HN 0.255 nan 8.230 nan 0.000 0.433 82 Q N 0.122 119.595 119.800 -0.545 0.000 2.173 82 Q HA -0.304 4.036 4.340 0.001 0.000 0.208 82 Q C 2.028 177.884 176.000 -0.240 0.000 0.989 82 Q CA 2.046 57.720 55.803 -0.216 0.000 0.872 82 Q CB 0.087 28.887 28.738 0.104 0.000 0.909 82 Q HN 0.310 nan 8.270 nan 0.000 0.420 83 E N 0.436 120.473 120.200 -0.272 0.000 2.017 83 E HA -0.135 4.216 4.350 0.001 0.000 0.193 83 E C 0.881 177.288 176.600 -0.320 0.000 0.997 83 E CA 1.803 58.043 56.400 -0.267 0.000 0.804 83 E CB 0.119 29.643 29.700 -0.294 0.000 0.757 83 E HN 0.519 nan 8.360 nan 0.000 0.448 84 N N -0.393 118.023 118.700 -0.473 0.000 2.187 84 N HA 0.068 4.808 4.740 0.001 0.000 0.212 84 N C 1.272 176.570 175.510 -0.353 0.000 1.152 84 N CA -0.016 52.792 53.050 -0.404 0.000 0.872 84 N CB 0.427 38.618 38.487 -0.493 0.000 1.025 84 N HN 0.179 nan 8.380 nan 0.000 0.514 85 I N 0.658 120.971 120.570 -0.429 0.000 3.001 85 I HA -0.023 4.148 4.170 0.001 0.000 0.268 85 I C 0.742 176.805 176.117 -0.089 0.000 1.267 85 I CA 0.560 61.661 61.300 -0.333 0.000 1.472 85 I CB -0.127 37.534 38.000 -0.564 0.000 1.089 85 I HN 0.221 nan 8.210 nan 0.000 0.468 86 G N 0.481 109.234 108.800 -0.077 0.000 2.422 86 G HA2 -0.257 3.704 3.960 0.001 0.000 0.607 86 G HA3 -0.257 3.704 3.960 0.001 0.000 0.607 86 G C 0.002 174.963 174.900 0.102 0.000 1.270 86 G CA 0.043 45.153 45.100 0.017 0.000 0.992 86 G HN 0.249 nan 8.290 nan 0.000 0.499 87 N N -0.136 118.625 118.700 0.101 0.000 2.254 87 N HA 0.153 4.894 4.740 0.001 0.000 0.190 87 N C 1.544 177.151 175.510 0.162 0.000 1.107 87 N CA 0.727 53.856 53.050 0.131 0.000 0.869 87 N CB 0.076 38.606 38.487 0.072 0.000 0.983 87 N HN 1.026 nan 8.380 nan 0.000 0.487 88 G N 0.600 109.482 108.800 0.138 0.000 2.846 88 G HA2 -0.073 3.888 3.960 0.001 0.000 0.257 88 G HA3 -0.073 3.888 3.960 0.001 0.000 0.257 88 G C -0.720 174.238 174.900 0.098 0.000 1.253 88 G CA 0.004 45.127 45.100 0.039 0.000 0.918 88 G HN 0.283 nan 8.290 nan 0.000 0.597 89 D N -1.021 119.343 120.400 -0.061 0.000 2.210 89 D HA 0.495 5.136 4.640 0.001 0.000 0.249 89 D C -0.650 175.526 176.300 -0.207 0.000 1.062 89 D CA 0.224 54.221 54.000 -0.004 0.000 0.891 89 D CB 1.198 41.976 40.800 -0.037 0.000 1.186 89 D HN 0.118 nan 8.370 nan 0.000 0.432 90 F N 0.838 120.761 119.950 -0.045 0.000 2.467 90 F HA 0.320 4.848 4.527 0.001 0.000 0.336 90 F C 0.391 176.108 175.800 -0.137 0.000 1.123 90 F CA -0.967 56.985 58.000 -0.081 0.000 0.964 90 F CB 1.564 40.499 39.000 -0.109 0.000 1.136 90 F HN 0.122 nan 8.300 nan 0.000 0.447 91 S N 2.271 117.946 115.700 -0.042 0.000 2.533 91 S HA 0.478 4.949 4.470 0.001 0.000 0.282 91 S C -0.355 174.145 174.600 -0.166 0.000 1.304 91 S CA -0.492 57.626 58.200 -0.137 0.000 1.063 91 S CB 0.772 63.898 63.200 -0.122 0.000 0.881 91 S HN 0.361 nan 8.310 nan 0.000 0.493 92 V N 4.236 123.991 119.914 -0.266 0.000 2.567 92 V HA 0.287 4.408 4.120 0.001 0.000 0.298 92 V C -1.287 174.703 176.094 -0.172 0.000 1.047 92 V CA -0.776 61.420 62.300 -0.173 0.000 0.880 92 V CB 0.857 32.616 31.823 -0.108 0.000 1.009 92 V HN 0.823 nan 8.190 nan 0.000 0.429 93 Y N 2.291 122.671 120.300 0.134 0.000 2.299 93 Y HA 0.695 5.246 4.550 0.001 0.000 0.326 93 Y C 0.876 177.032 175.900 0.426 0.000 1.164 93 Y CA 0.312 58.580 58.100 0.280 0.000 1.234 93 Y CB 1.376 40.059 38.460 0.371 0.000 1.219 93 Y HN 0.755 nan 8.280 nan 0.000 0.497 94 S N 1.331 117.301 115.700 0.449 0.000 2.536 94 S HA 0.933 5.404 4.470 0.001 0.000 0.298 94 S C -0.777 173.924 174.600 0.167 0.000 1.083 94 S CA -0.454 57.944 58.200 0.331 0.000 0.995 94 S CB 1.290 64.599 63.200 0.182 0.000 1.058 94 S HN 0.898 nan 8.310 nan 0.000 0.488 95 A N 0.252 123.083 122.820 0.019 0.000 2.604 95 A HA 0.855 5.176 4.320 0.001 0.000 0.295 95 A C 0.380 177.899 177.584 -0.108 0.000 1.067 95 A CA 0.338 52.264 52.037 -0.184 0.000 0.683 95 A CB 0.475 19.096 19.000 -0.630 0.000 1.281 95 A HN 1.730 nan 8.150 nan 0.000 0.407 96 S N -0.285 115.359 115.700 -0.092 0.000 2.605 96 S HA 0.496 4.966 4.470 0.001 0.000 0.217 96 S C 0.780 175.363 174.600 -0.029 0.000 0.958 96 S CA 1.118 59.296 58.200 -0.035 0.000 0.919 96 S CB -0.031 63.154 63.200 -0.025 0.000 0.780 96 S HN 1.378 nan 8.310 nan 0.000 0.507 97 T N -0.609 113.890 114.554 -0.092 0.000 2.887 97 T HA 0.430 4.781 4.350 0.001 0.000 0.292 97 T C 0.912 175.570 174.700 -0.069 0.000 1.087 97 T CA -0.314 61.754 62.100 -0.054 0.000 1.009 97 T CB 0.716 69.502 68.868 -0.136 0.000 1.203 97 T HN 0.359 nan 8.240 nan 0.000 0.518 98 H N 0.990 120.081 119.070 0.034 0.000 2.547 98 H HA 0.279 4.836 4.556 0.001 0.000 0.272 98 H C 0.045 175.476 175.328 0.173 0.000 0.989 98 H CA 0.107 56.234 56.048 0.132 0.000 1.214 98 H CB 0.021 29.881 29.762 0.164 0.000 1.389 98 H HN 0.316 nan 8.280 nan 0.000 0.577 99 K N 1.064 121.213 120.400 -0.419 0.000 2.285 99 K HA 0.144 4.464 4.320 0.001 0.000 0.286 99 K C -1.165 175.341 176.600 -0.156 0.000 1.072 99 K CA -0.504 55.655 56.287 -0.213 0.000 0.913 99 K CB 0.527 32.855 32.500 -0.286 0.000 1.067 99 K HN 0.027 nan 8.250 nan 0.000 0.479 100 F N 3.925 123.898 119.950 0.037 0.000 2.395 100 F HA 0.141 4.669 4.527 0.002 0.000 0.347 100 F C 0.168 175.970 175.800 0.004 0.000 1.157 100 F CA -0.905 57.127 58.000 0.053 0.000 1.272 100 F CB 0.173 39.236 39.000 0.105 0.000 1.607 100 F HN 0.334 nan 8.300 nan 0.000 0.571 101 L N 3.408 124.692 121.223 0.101 0.000 2.477 101 L HA 0.081 4.422 4.340 0.001 0.000 0.272 101 L C -0.411 176.556 176.870 0.161 0.000 1.157 101 L CA -0.206 54.695 54.840 0.102 0.000 0.889 101 L CB -0.223 41.889 42.059 0.089 0.000 1.158 101 L HN 0.405 nan 8.230 nan 0.000 0.473 102 Y N 6.537 126.801 120.300 -0.059 0.000 2.359 102 Y HA 0.431 4.982 4.550 0.001 0.000 0.330 102 Y C -1.013 174.882 175.900 -0.007 0.000 1.143 102 Y CA -0.491 57.525 58.100 -0.141 0.000 1.318 102 Y CB 0.406 38.665 38.460 -0.336 0.000 1.234 102 Y HN 0.577 nan 8.280 nan 0.000 0.522 103 Y N 3.232 122.993 120.300 -0.900 0.000 2.421 103 Y HA 0.395 4.946 4.550 0.001 0.000 0.339 103 Y C -1.200 174.156 175.900 -0.905 0.000 0.996 103 Y CA -2.027 55.591 58.100 -0.803 0.000 1.046 103 Y CB 0.857 39.197 38.460 -0.200 0.000 1.226 103 Y HN 0.580 nan 8.280 nan 0.000 0.445 104 D N 3.630 123.566 120.400 -0.774 0.000 2.339 104 D HA 0.075 4.715 4.640 0.001 0.000 0.256 104 D C 0.481 176.654 176.300 -0.211 0.000 1.214 104 D CA 0.218 53.946 54.000 -0.454 0.000 0.877 104 D CB 1.039 41.673 40.800 -0.277 0.000 1.111 104 D HN 0.896 nan 8.370 nan 0.000 0.478 105 E N 2.893 123.000 120.200 -0.155 0.000 2.150 105 E HA -0.165 4.186 4.350 0.001 0.000 0.193 105 E C 1.464 178.062 176.600 -0.004 0.000 0.985 105 E CA 0.708 57.101 56.400 -0.011 0.000 0.814 105 E CB 0.225 29.918 29.700 -0.012 0.000 0.752 105 E HN 0.464 nan 8.360 nan 0.000 0.466 106 K N 1.143 121.525 120.400 -0.030 0.000 2.152 106 K HA -0.138 4.183 4.320 0.001 0.000 0.206 106 K C 1.717 178.315 176.600 -0.004 0.000 1.048 106 K CA 1.124 57.404 56.287 -0.013 0.000 0.933 106 K CB 0.042 32.531 32.500 -0.018 0.000 0.721 106 K HN -0.032 nan 8.250 nan 0.000 0.447 107 K N 0.002 120.382 120.400 -0.033 0.000 2.444 107 K HA 0.126 4.447 4.320 0.001 0.000 0.193 107 K C 1.421 178.011 176.600 -0.016 0.000 1.024 107 K CA 0.147 56.417 56.287 -0.028 0.000 1.077 107 K CB 0.249 32.685 32.500 -0.105 0.000 0.833 107 K HN 0.139 nan 8.250 nan 0.000 0.517 108 M N 0.030 119.638 119.600 0.012 0.000 2.549 108 M HA -0.075 4.406 4.480 0.001 0.000 0.260 108 M C 2.098 178.451 176.300 0.088 0.000 1.076 108 M CA 0.763 56.101 55.300 0.063 0.000 1.090 108 M CB -0.271 32.399 32.600 0.118 0.000 1.418 108 M HN 0.191 nan 8.290 nan 0.000 0.486 109 A N 1.506 124.370 122.820 0.073 0.000 1.841 109 A HA -0.143 4.177 4.320 0.001 0.000 0.214 109 A C 1.810 179.445 177.584 0.086 0.000 1.195 109 A CA 1.539 53.615 52.037 0.065 0.000 0.611 109 A CB -0.695 18.331 19.000 0.045 0.000 0.835 109 A HN 0.447 nan 8.150 nan 0.000 0.443 110 N N -0.759 118.022 118.700 0.135 0.000 2.334 110 N HA -0.107 4.633 4.740 0.001 0.000 0.187 110 N C -0.710 174.888 175.510 0.147 0.000 1.016 110 N CA 0.987 54.140 53.050 0.173 0.000 0.879 110 N CB -0.290 38.416 38.487 0.365 0.000 0.965 110 N HN 0.414 nan 8.380 nan 0.000 0.438 111 F N -0.202 119.724 119.950 -0.040 0.000 2.716 111 F HA 0.227 4.755 4.527 0.001 0.000 0.354 111 F C 0.942 176.760 175.800 0.029 0.000 1.168 111 F CA -0.679 57.309 58.000 -0.019 0.000 1.045 111 F CB 1.470 40.397 39.000 -0.122 0.000 1.311 111 F HN -0.298 nan 8.300 nan 0.000 0.477 112 Q N 0.129 120.016 119.800 0.145 0.000 2.269 112 Q HA -0.046 4.295 4.340 0.001 0.000 0.201 112 Q C 1.343 177.414 176.000 0.118 0.000 0.946 112 Q CA 0.898 56.764 55.803 0.106 0.000 0.877 112 Q CB -0.344 28.421 28.738 0.045 0.000 0.963 112 Q HN 0.620 nan 8.270 nan 0.000 0.472 113 N N 0.208 118.998 118.700 0.150 0.000 2.571 113 N HA 0.068 4.809 4.740 0.001 0.000 0.189 113 N C -0.502 175.132 175.510 0.206 0.000 1.154 113 N CA 0.119 53.256 53.050 0.145 0.000 0.907 113 N CB -0.148 38.429 38.487 0.150 0.000 0.977 113 N HN 0.294 nan 8.380 nan 0.000 0.449 114 F N 1.718 121.706 119.950 0.063 0.000 2.404 114 F HA 0.467 4.995 4.527 0.001 0.000 0.358 114 F C 0.300 176.059 175.800 -0.068 0.000 1.120 114 F CA -1.188 56.817 58.000 0.008 0.000 1.144 114 F CB 0.103 39.053 39.000 -0.083 0.000 1.133 114 F HN -0.195 nan 8.300 nan 0.000 0.495 115 K N 6.982 126.958 120.400 -0.706 0.000 2.389 115 K HA 0.568 4.888 4.320 0.001 0.000 0.261 115 K C -2.792 173.205 176.600 -1.006 0.000 1.014 115 K CA -1.904 53.994 56.287 -0.647 0.000 0.920 115 K CB -0.172 nan 32.500 nan 0.000 1.149 115 K HN 0.529 nan 8.250 nan 0.000 0.444 116 P HA 0.096 nan 4.420 nan 0.000 0.263 116 P C 1.006 177.969 177.300 -0.561 0.000 1.175 116 P CA 0.235 62.721 63.100 -1.023 0.000 0.761 116 P CB 1.075 32.218 31.700 -0.928 0.000 0.794 117 R N 0.835 121.084 120.500 -0.418 0.000 2.280 117 R HA 0.224 4.565 4.340 0.001 0.000 0.195 117 R C 0.967 177.176 176.300 -0.151 0.000 0.935 117 R CA 1.108 57.069 56.100 -0.231 0.000 1.033 117 R CB -0.654 nan 30.300 nan 0.000 0.964 117 R HN 0.684 nan 8.270 nan 0.000 0.489 118 S N 0.050 115.707 115.700 -0.072 0.000 2.575 118 S HA 0.516 4.986 4.470 0.001 0.000 0.278 118 S C -1.593 173.177 174.600 0.283 0.000 1.139 118 S CA -0.963 57.297 58.200 0.099 0.000 0.954 118 S CB 1.520 64.821 63.200 0.167 0.000 1.054 118 S HN 0.299 nan 8.310 nan 0.000 0.483 119 N N 2.081 120.917 118.700 0.226 0.000 2.400 119 N HA 0.347 5.088 4.740 0.001 0.000 0.288 119 N C -0.385 175.216 175.510 0.151 0.000 1.024 119 N CA -0.571 52.611 53.050 0.220 0.000 0.894 119 N CB 2.038 40.582 38.487 0.095 0.000 1.173 119 N HN 0.708 nan 8.380 nan 0.000 0.487 120 R N 1.079 121.604 120.500 0.042 0.000 2.560 120 R HA 0.257 4.597 4.340 0.001 0.000 0.270 120 R C -0.453 175.729 176.300 -0.196 0.000 1.074 120 R CA -0.131 55.752 56.100 -0.361 0.000 1.140 120 R CB 0.815 30.787 30.300 -0.548 0.000 1.073 120 R HN 0.716 nan 8.270 nan 0.000 0.527 121 E N 0.933 120.989 120.200 -0.241 0.000 2.388 121 E HA 0.164 4.515 4.350 0.001 0.000 0.280 121 E C -1.585 174.945 176.600 -0.118 0.000 1.019 121 E CA -0.760 55.567 56.400 -0.122 0.000 0.806 121 E CB 1.323 30.988 29.700 -0.057 0.000 1.246 121 E HN 0.473 nan 8.360 nan 0.000 0.443 122 E N 2.982 123.140 120.200 -0.070 0.000 2.248 122 E HA 0.591 4.942 4.350 0.001 0.000 0.272 122 E C -0.105 176.488 176.600 -0.013 0.000 1.008 122 E CA -0.440 55.933 56.400 -0.045 0.000 0.856 122 E CB 1.631 31.307 29.700 -0.039 0.000 1.120 122 E HN 0.641 nan 8.360 nan 0.000 0.397 123 M N -1.337 118.277 119.600 0.023 0.000 2.956 123 M HA 0.446 4.927 4.480 0.001 0.000 0.272 123 M C -1.335 175.013 176.300 0.080 0.000 1.132 123 M CA -1.139 54.172 55.300 0.018 0.000 0.805 123 M CB 1.507 34.098 32.600 -0.015 0.000 1.639 123 M HN -0.108 nan 8.290 nan 0.000 0.520 124 K N 0.697 121.087 120.400 -0.017 0.000 2.118 124 K HA 0.354 4.675 4.320 0.001 0.000 0.264 124 K C 0.258 176.812 176.600 -0.077 0.000 1.000 124 K CA -0.356 55.954 56.287 0.038 0.000 0.929 124 K CB 1.023 33.509 32.500 -0.024 0.000 1.021 124 K HN 0.742 nan 8.250 nan 0.000 0.463 125 F N 2.460 122.311 119.950 -0.165 0.000 2.063 125 F HA -0.361 4.167 4.527 0.001 0.000 0.298 125 F C 2.577 178.307 175.800 -0.116 0.000 1.109 125 F CA 2.662 60.480 58.000 -0.303 0.000 1.212 125 F CB -0.331 38.393 39.000 -0.461 0.000 0.973 125 F HN 0.878 nan 8.300 nan 0.000 0.480 126 H N -1.157 118.017 119.070 0.173 0.000 2.426 126 H HA -0.165 4.392 4.556 0.001 0.000 0.298 126 H C 1.792 177.124 175.328 0.007 0.000 1.107 126 H CA 2.035 58.135 56.048 0.086 0.000 1.298 126 H CB -1.040 28.760 29.762 0.064 0.000 1.377 126 H HN 0.481 nan 8.280 nan 0.000 0.519 127 E N -0.430 119.389 120.200 -0.636 0.000 2.107 127 E HA -0.087 4.264 4.350 0.001 0.000 0.191 127 E C 1.713 178.225 176.600 -0.148 0.000 0.982 127 E CA 0.893 57.075 56.400 -0.363 0.000 0.809 127 E CB -0.211 29.259 29.700 -0.384 0.000 0.756 127 E HN 0.513 nan 8.360 nan 0.000 0.459 128 F N 1.613 121.382 119.950 -0.302 0.000 2.075 128 F HA -0.189 4.339 4.527 0.001 0.000 0.297 128 F C 1.994 177.653 175.800 -0.236 0.000 1.113 128 F CA 1.076 58.903 58.000 -0.289 0.000 1.218 128 F CB -0.614 38.100 39.000 -0.476 0.000 0.984 128 F HN -0.224 nan 8.300 nan 0.000 0.472 129 V N 0.713 120.208 119.914 -0.699 0.000 2.469 129 V HA -0.298 3.823 4.120 0.001 0.000 0.251 129 V C 2.294 178.183 176.094 -0.342 0.000 1.064 129 V CA 2.295 64.230 62.300 -0.607 0.000 1.066 129 V CB -0.976 30.720 31.823 -0.211 0.000 0.667 129 V HN 0.398 nan 8.190 nan 0.000 0.461 130 E N 0.035 120.115 120.200 -0.200 0.000 2.051 130 E HA -0.158 4.192 4.350 0.001 0.000 0.189 130 E C 2.460 178.998 176.600 -0.104 0.000 0.979 130 E CA 1.218 57.560 56.400 -0.095 0.000 0.803 130 E CB -0.182 29.513 29.700 -0.007 0.000 0.761 130 E HN 0.376 nan 8.360 nan 0.000 0.451 131 K N 0.596 120.931 120.400 -0.108 0.000 2.209 131 K HA -0.119 4.202 4.320 0.001 0.000 0.204 131 K C 2.012 178.561 176.600 -0.086 0.000 1.048 131 K CA 0.669 56.921 56.287 -0.058 0.000 0.940 131 K CB -0.499 31.999 32.500 -0.004 0.000 0.729 131 K HN 0.086 nan 8.250 nan 0.000 0.451 132 L N 0.993 122.091 121.223 -0.210 0.000 2.044 132 L HA 0.024 4.365 4.340 0.001 0.000 0.205 132 L C 2.912 179.701 176.870 -0.136 0.000 1.075 132 L CA 2.722 57.429 54.840 -0.222 0.000 0.747 132 L CB -1.279 40.484 42.059 -0.494 0.000 0.903 132 L HN 0.485 nan 8.230 nan 0.000 0.435 133 Q N -0.266 119.451 119.800 -0.138 0.000 2.084 133 Q HA -0.170 4.171 4.340 0.001 0.000 0.202 133 Q C 1.986 177.959 176.000 -0.046 0.000 0.978 133 Q CA 2.594 58.350 55.803 -0.079 0.000 0.844 133 Q CB -2.152 26.545 28.738 -0.068 0.000 0.898 133 Q HN 0.717 nan 8.270 nan 0.000 0.426 134 D N 0.781 121.155 120.400 -0.043 0.000 2.106 134 D HA -0.145 4.495 4.640 0.001 0.000 0.191 134 D C 1.997 178.292 176.300 -0.009 0.000 0.997 134 D CA 1.963 55.952 54.000 -0.019 0.000 0.834 134 D CB -0.496 40.296 40.800 -0.014 0.000 0.956 134 D HN 0.656 nan 8.370 nan 0.000 0.448 135 I N 0.090 120.655 120.570 -0.008 0.000 2.142 135 I HA -0.277 3.893 4.170 0.001 0.000 0.240 135 I C 3.031 179.152 176.117 0.007 0.000 1.078 135 I CA 1.502 62.807 61.300 0.008 0.000 1.343 135 I CB -0.609 37.404 38.000 0.022 0.000 1.046 135 I HN 0.328 nan 8.210 nan 0.000 0.405 136 Q N 0.705 120.503 119.800 -0.003 0.000 2.082 136 Q HA -0.330 4.011 4.340 0.001 0.000 0.211 136 Q C 2.268 178.271 176.000 0.004 0.000 1.002 136 Q CA 2.563 58.366 55.803 -0.000 0.000 0.868 136 Q CB -0.369 28.361 28.738 -0.013 0.000 0.931 136 Q HN 0.712 nan 8.270 nan 0.000 0.414 137 Q N 0.719 120.519 119.800 -0.000 0.000 2.008 137 Q HA -0.133 4.207 4.340 0.001 0.000 0.196 137 Q C 1.786 177.790 176.000 0.007 0.000 0.973 137 Q CA 1.160 56.965 55.803 0.003 0.000 0.826 137 Q CB -0.560 28.178 28.738 0.000 0.000 0.894 137 Q HN 0.344 nan 8.270 nan 0.000 0.439 138 R N 1.273 121.777 120.500 0.007 0.000 2.421 138 R HA 0.027 4.368 4.340 0.001 0.000 0.208 138 R C 0.814 177.123 176.300 0.014 0.000 1.103 138 R CA 0.711 56.817 56.100 0.010 0.000 1.065 138 R CB -1.023 29.284 30.300 0.010 0.000 0.839 138 R HN 0.464 nan 8.270 nan 0.000 0.480 139 G N 0.286 109.095 108.800 0.015 0.000 2.305 139 G HA2 -0.279 3.681 3.960 0.001 0.000 0.287 139 G HA3 -0.279 3.681 3.960 0.001 0.000 0.287 139 G C 0.336 175.250 174.900 0.024 0.000 1.036 139 G CA 0.104 45.215 45.100 0.019 0.000 0.887 139 G HN 0.737 nan 8.290 nan 0.000 0.505 140 G N -2.061 106.755 108.800 0.026 0.000 2.606 140 G HA2 0.658 4.619 3.960 0.001 0.000 0.252 140 G HA3 0.658 4.619 3.960 0.001 0.000 0.252 140 G C 0.636 175.561 174.900 0.042 0.000 1.206 140 G CA 0.910 46.029 45.100 0.032 0.000 0.861 140 G HN 1.202 nan 8.290 nan 0.000 0.561 141 E N -0.575 119.652 120.200 0.046 0.000 2.473 141 E HA 0.175 4.525 4.350 0.001 0.000 0.204 141 E C 0.975 177.617 176.600 0.069 0.000 0.994 141 E CA 0.465 56.899 56.400 0.056 0.000 0.945 141 E CB -0.247 29.482 29.700 0.048 0.000 0.990 141 E HN 0.736 nan 8.360 nan 0.000 0.493 142 E N 0.707 120.946 120.200 0.065 0.000 2.436 142 E HA 0.069 4.419 4.350 0.001 0.000 0.262 142 E C -0.259 176.415 176.600 0.123 0.000 1.063 142 E CA -0.163 56.285 56.400 0.080 0.000 0.944 142 E CB 0.441 30.185 29.700 0.074 0.000 0.950 142 E HN 0.172 nan 8.360 nan 0.000 0.444 143 R N 3.092 123.696 120.500 0.173 0.000 2.803 143 R HA 0.573 4.913 4.340 0.001 0.000 0.276 143 R C -0.729 175.838 176.300 0.446 0.000 0.978 143 R CA -0.851 55.432 56.100 0.306 0.000 0.939 143 R CB 1.271 31.795 30.300 0.375 0.000 1.179 143 R HN 0.522 nan 8.270 nan 0.000 0.472 144 L N 1.460 122.945 121.223 0.436 0.000 2.409 144 L HA 0.518 4.858 4.340 0.001 0.000 0.262 144 L C -1.457 175.534 176.870 0.202 0.000 0.992 144 L CA -1.046 54.033 54.840 0.400 0.000 0.817 144 L CB 2.100 44.366 42.059 0.344 0.000 1.350 144 L HN 0.442 nan 8.230 nan 0.000 0.411 145 Y N 2.775 123.065 120.300 -0.017 0.000 2.307 145 Y HA 0.426 4.977 4.550 0.001 0.000 0.323 145 Y C -1.162 174.651 175.900 -0.145 0.000 1.100 145 Y CA -0.904 57.038 58.100 -0.263 0.000 1.140 145 Y CB 1.860 39.829 38.460 -0.819 0.000 1.159 145 Y HN 0.427 nan 8.280 nan 0.000 0.436 146 L N 6.121 127.357 121.223 0.023 0.000 2.276 146 L HA 0.550 4.890 4.340 0.001 0.000 0.286 146 L C -1.080 175.807 176.870 0.027 0.000 1.061 146 L CA -0.030 54.678 54.840 -0.220 0.000 0.807 146 L CB 0.619 42.149 42.059 -0.881 0.000 1.177 146 L HN 0.678 nan 8.230 nan 0.000 0.429 147 Q N 5.122 124.958 119.800 0.059 0.000 2.294 147 Q HA 0.389 4.730 4.340 0.001 0.000 0.264 147 Q C -1.543 174.506 176.000 0.082 0.000 0.992 147 Q CA -0.607 55.227 55.803 0.052 0.000 0.747 147 Q CB 2.251 30.979 28.738 -0.018 0.000 1.262 147 Q HN 0.515 nan 8.270 nan 0.000 0.452 148 Q N 1.214 121.062 119.800 0.080 0.000 2.268 148 Q HA 0.320 4.660 4.340 0.001 0.000 0.266 148 Q C -1.276 174.738 176.000 0.024 0.000 1.006 148 Q CA -0.256 55.565 55.803 0.030 0.000 0.824 148 Q CB 2.073 30.820 28.738 0.015 0.000 1.306 148 Q HN 0.504 nan 8.270 nan 0.000 0.424 149 T N 4.019 118.568 114.554 -0.007 0.000 2.928 149 T HA 0.263 4.614 4.350 0.001 0.000 0.305 149 T C 0.148 174.829 174.700 -0.032 0.000 1.035 149 T CA -0.096 62.008 62.100 0.007 0.000 1.145 149 T CB 0.110 68.977 68.868 -0.001 0.000 0.963 149 T HN 0.492 nan 8.240 nan 0.000 0.545 150 L N 4.471 125.701 121.223 0.011 0.000 2.319 150 L HA 0.342 4.683 4.340 0.001 0.000 0.280 150 L C 0.570 177.371 176.870 -0.115 0.000 1.099 150 L CA -0.535 54.294 54.840 -0.018 0.000 0.828 150 L CB 0.123 42.228 42.059 0.077 0.000 1.150 150 L HN 0.806 nan 8.230 nan 0.000 0.442 151 N N 0.075 118.683 118.700 -0.154 0.000 3.343 151 N HA 0.255 4.996 4.740 0.001 0.000 0.330 151 N C 0.073 175.477 175.510 -0.177 0.000 1.560 151 N CA -0.849 52.101 53.050 -0.168 0.000 0.752 151 N CB 0.410 38.810 38.487 -0.144 0.000 1.863 151 N HN 0.279 nan 8.380 nan 0.000 0.636 152 D N -0.336 119.975 120.400 -0.148 0.000 2.123 152 D HA -0.188 4.453 4.640 0.001 0.000 0.196 152 D C 1.332 177.568 176.300 -0.106 0.000 0.992 152 D CA 2.352 56.275 54.000 -0.127 0.000 0.833 152 D CB -0.653 40.087 40.800 -0.099 0.000 0.954 152 D HN 0.798 nan 8.370 nan 0.000 0.455 153 T N -0.136 114.359 114.554 -0.098 0.000 3.118 153 T HA -0.047 4.304 4.350 0.001 0.000 0.269 153 T C 1.033 175.703 174.700 -0.050 0.000 1.166 153 T CA 0.163 62.220 62.100 -0.071 0.000 1.073 153 T CB -1.030 67.793 68.868 -0.074 0.000 0.884 153 T HN 0.033 nan 8.240 nan 0.000 0.550 154 V N -1.042 118.831 119.914 -0.069 0.000 2.834 154 V HA 0.805 4.925 4.120 0.001 0.000 0.301 154 V C 1.101 177.154 176.094 -0.067 0.000 1.066 154 V CA -1.029 61.239 62.300 -0.054 0.000 1.052 154 V CB 0.445 32.227 31.823 -0.068 0.000 1.021 154 V HN 0.336 nan 8.190 nan 0.000 0.480 155 G N 1.897 110.648 108.800 -0.082 0.000 2.664 155 G HA2 0.397 4.358 3.960 0.001 0.000 0.242 155 G HA3 0.397 4.358 3.960 0.001 0.000 0.242 155 G C 0.942 175.799 174.900 -0.070 0.000 1.225 155 G CA 0.057 45.103 45.100 -0.091 0.000 0.849 155 G HN 1.479 nan 8.290 nan 0.000 0.581 156 R N -0.078 120.388 120.500 -0.057 0.000 2.115 156 R HA -0.031 4.310 4.340 0.001 0.000 0.230 156 R C 2.567 178.865 176.300 -0.005 0.000 1.111 156 R CA 1.968 58.051 56.100 -0.028 0.000 0.976 156 R CB -1.076 29.211 30.300 -0.023 0.000 0.870 156 R HN 0.480 nan 8.270 nan 0.000 0.445 157 K N 0.268 120.648 120.400 -0.033 0.000 2.009 157 K HA -0.003 4.317 4.320 0.001 0.000 0.210 157 K C 2.286 178.937 176.600 0.085 0.000 1.049 157 K CA 1.405 57.696 56.287 0.007 0.000 0.929 157 K CB -0.516 31.921 32.500 -0.105 0.000 0.714 157 K HN 0.477 nan 8.250 nan 0.000 0.440 158 I N 0.835 121.412 120.570 0.013 0.000 2.264 158 I HA -0.175 3.996 4.170 0.001 0.000 0.248 158 I C 2.333 178.551 176.117 0.168 0.000 1.111 158 I CA 1.384 62.732 61.300 0.081 0.000 1.382 158 I CB -1.294 36.658 38.000 -0.081 0.000 1.060 158 I HN 0.029 nan 8.210 nan 0.000 0.418 159 V N 0.136 120.095 119.914 0.076 0.000 2.515 159 V HA -0.234 3.886 4.120 0.001 0.000 0.250 159 V C 2.594 178.773 176.094 0.142 0.000 1.058 159 V CA 1.172 63.517 62.300 0.074 0.000 1.064 159 V CB -0.490 31.331 31.823 -0.003 0.000 0.675 159 V HN 0.314 nan 8.190 nan 0.000 0.461 160 M N -0.460 119.218 119.600 0.131 0.000 2.156 160 M HA -0.097 4.384 4.480 0.001 0.000 0.264 160 M C 1.998 178.400 176.300 0.169 0.000 1.067 160 M CA 1.492 56.874 55.300 0.137 0.000 1.131 160 M CB -1.111 31.561 32.600 0.120 0.000 1.368 160 M HN 0.350 nan 8.290 nan 0.000 0.416 161 D N -0.038 120.501 120.400 0.231 0.000 2.097 161 D HA -0.165 4.475 4.640 0.001 0.000 0.195 161 D C 1.829 178.106 176.300 -0.038 0.000 0.989 161 D CA 1.099 55.247 54.000 0.246 0.000 0.827 161 D CB -0.522 40.620 40.800 0.568 0.000 0.966 161 D HN 0.258 nan 8.370 nan 0.000 0.456 162 F N 1.177 120.980 119.950 -0.246 0.000 2.120 162 F HA -0.163 4.364 4.527 0.001 0.000 0.300 162 F C 2.207 177.848 175.800 -0.265 0.000 1.095 162 F CA 1.157 58.739 58.000 -0.697 0.000 1.249 162 F CB -0.116 38.749 39.000 -0.226 0.000 0.995 162 F HN -0.099 nan 8.300 nan 0.000 0.480 163 L N -0.754 120.596 121.223 0.211 0.000 2.217 163 L HA -0.081 4.260 4.340 0.001 0.000 0.211 163 L C 2.584 179.660 176.870 0.343 0.000 1.107 163 L CA 0.977 56.003 54.840 0.309 0.000 0.783 163 L CB -1.200 40.974 42.059 0.192 0.000 0.919 163 L HN 0.269 nan 8.230 nan 0.000 0.442 164 G N -0.509 108.409 108.800 0.197 0.000 2.598 164 G HA2 -0.115 3.846 3.960 0.001 0.000 0.215 164 G HA3 -0.115 3.846 3.960 0.001 0.000 0.215 164 G C 0.567 175.632 174.900 0.275 0.000 1.131 164 G CA -0.288 44.948 45.100 0.226 0.000 0.785 164 G HN 0.013 nan 8.290 nan 0.000 0.539 165 F N 0.541 120.472 119.950 -0.032 0.000 2.589 165 F HA 0.131 4.658 4.527 0.000 0.000 0.352 165 F C 1.012 176.489 175.800 -0.539 0.000 1.168 165 F CA -1.482 56.261 58.000 -0.430 0.000 1.353 165 F CB 0.178 38.660 39.000 -0.862 0.000 1.116 165 F HN -0.012 nan 8.300 nan 0.000 0.608 166 N N 2.044 120.557 118.700 -0.312 0.000 3.103 166 N HA -0.053 4.687 4.740 0.001 0.000 0.305 166 N C 0.718 176.105 175.510 -0.204 0.000 1.232 166 N CA -0.021 52.909 53.050 -0.200 0.000 1.190 166 N CB -0.442 37.935 38.487 -0.184 0.000 1.461 166 N HN 0.489 nan 8.380 nan 0.000 0.538 167 W N 1.010 122.388 121.300 0.130 0.000 2.374 167 W HA -0.123 4.538 4.660 0.002 0.000 0.288 167 W C 2.137 178.699 176.519 0.071 0.000 1.218 167 W CA 0.399 57.818 57.345 0.123 0.000 1.245 167 W CB -0.348 29.193 29.460 0.134 0.000 1.126 167 W HN 0.425 nan 8.180 nan 0.000 0.545 168 N N -0.372 118.461 118.700 0.221 0.000 2.104 168 N HA -0.268 4.473 4.740 0.001 0.000 0.190 168 N C 1.432 176.979 175.510 0.061 0.000 1.024 168 N CA 2.055 55.182 53.050 0.128 0.000 0.853 168 N CB -0.696 37.850 38.487 0.098 0.000 1.008 168 N HN 0.274 nan 8.380 nan 0.000 0.424 169 W N 0.573 121.799 121.300 -0.124 0.000 2.408 169 W HA 0.146 4.808 4.660 0.003 0.000 0.311 169 W C 2.162 178.523 176.519 -0.263 0.000 1.190 169 W CA 0.900 58.119 57.345 -0.210 0.000 1.321 169 W CB -0.649 28.641 29.460 -0.283 0.000 1.143 169 W HN 0.080 nan 8.180 nan 0.000 0.501 170 I N 1.344 121.735 120.570 -0.298 0.000 2.226 170 I HA -0.380 3.790 4.170 0.001 0.000 0.245 170 I C 1.872 177.746 176.117 -0.405 0.000 1.100 170 I CA 1.724 62.663 61.300 -0.602 0.000 1.374 170 I CB -0.474 37.362 38.000 -0.272 0.000 1.057 170 I HN 0.032 nan 8.210 nan 0.000 0.413 171 N N 0.962 119.611 118.700 -0.085 0.000 2.205 171 N HA -0.230 4.511 4.740 0.001 0.000 0.186 171 N C 1.703 177.105 175.510 -0.180 0.000 1.015 171 N CA 1.237 54.283 53.050 -0.006 0.000 0.862 171 N CB -0.262 38.299 38.487 0.124 0.000 0.986 171 N HN 0.378 nan 8.380 nan 0.000 0.429 172 K N 0.271 120.498 120.400 -0.289 0.000 2.217 172 K HA 0.013 4.334 4.320 0.001 0.000 0.202 172 K C 1.802 178.103 176.600 -0.499 0.000 1.051 172 K CA 0.576 56.666 56.287 -0.329 0.000 0.952 172 K CB 0.207 32.527 32.500 -0.301 0.000 0.736 172 K HN 0.101 nan 8.250 nan 0.000 0.453 173 Q N 0.604 119.955 119.800 -0.749 0.000 2.046 173 Q HA -0.223 4.118 4.340 0.001 0.000 0.200 173 Q C 2.027 177.505 176.000 -0.871 0.000 0.975 173 Q CA 1.476 56.745 55.803 -0.891 0.000 0.836 173 Q CB -0.223 27.814 28.738 -1.170 0.000 0.896 173 Q HN 0.434 nan 8.270 nan 0.000 0.428 174 Q N -0.299 119.082 119.800 -0.698 0.000 2.112 174 Q HA -0.164 4.177 4.340 0.001 0.000 0.206 174 Q C 1.880 177.660 176.000 -0.368 0.000 0.987 174 Q CA 1.882 57.380 55.803 -0.509 0.000 0.858 174 Q CB -0.402 28.223 28.738 -0.188 0.000 0.905 174 Q HN 0.401 nan 8.270 nan 0.000 0.420 175 G N 0.752 109.380 108.800 -0.286 0.000 2.404 175 G HA2 -0.241 3.720 3.960 0.001 0.000 0.215 175 G HA3 -0.241 3.720 3.960 0.001 0.000 0.215 175 G C 1.299 176.048 174.900 -0.252 0.000 1.174 175 G CA 0.884 45.865 45.100 -0.198 0.000 0.780 175 G HN 0.333 nan 8.290 nan 0.000 0.537 176 K N -0.029 120.165 120.400 -0.342 0.000 2.103 176 K HA -0.040 4.281 4.320 0.001 0.000 0.207 176 K C 2.260 178.647 176.600 -0.356 0.000 1.048 176 K CA 0.851 56.946 56.287 -0.321 0.000 0.930 176 K CB -0.032 32.255 32.500 -0.355 0.000 0.716 176 K HN 0.048 nan 8.250 nan 0.000 0.444 177 R N -0.267 119.884 120.500 -0.583 0.000 2.310 177 R HA 0.094 4.434 4.340 0.001 0.000 0.202 177 R C 1.062 177.195 176.300 -0.279 0.000 0.933 177 R CA 0.607 56.352 56.100 -0.592 0.000 1.054 177 R CB -0.267 29.232 30.300 -1.335 0.000 0.985 177 R HN 0.443 nan 8.270 nan 0.000 0.489 178 G N 0.745 109.436 108.800 -0.182 0.000 2.180 178 G HA2 -0.249 3.712 3.960 0.001 0.000 0.263 178 G HA3 -0.249 3.712 3.960 0.001 0.000 0.263 178 G C -0.054 174.955 174.900 0.182 0.000 0.989 178 G CA 0.323 45.427 45.100 0.008 0.000 0.692 178 G HN 0.201 nan 8.290 nan 0.000 0.526 179 W N 0.249 121.547 121.300 -0.004 0.000 2.124 179 W HA 0.480 5.140 4.660 0.001 0.000 0.356 179 W C 1.341 177.918 176.519 0.096 0.000 1.302 179 W CA -0.018 57.355 57.345 0.047 0.000 1.293 179 W CB -0.385 29.095 29.460 0.034 0.000 1.199 179 W HN 0.325 nan 8.180 nan 0.000 0.606 180 G N 0.512 109.536 108.800 0.373 0.000 2.624 180 G HA2 0.352 4.313 3.960 0.001 0.000 0.217 180 G HA3 0.352 4.313 3.960 0.001 0.000 0.217 180 G C -0.500 174.601 174.900 0.335 0.000 1.506 180 G CA -0.606 44.651 45.100 0.260 0.000 1.072 180 G HN 0.499 nan 8.290 nan 0.000 0.568 181 Q N -1.104 118.838 119.800 0.236 0.000 2.260 181 Q HA 0.536 4.876 4.340 0.001 0.000 0.242 181 Q C -0.457 175.630 176.000 0.144 0.000 0.932 181 Q CA -0.884 55.054 55.803 0.225 0.000 0.891 181 Q CB 1.642 30.454 28.738 0.123 0.000 1.222 181 Q HN 0.356 nan 8.270 nan 0.000 0.453 182 L N 2.855 124.093 121.223 0.025 0.000 2.500 182 L HA 0.049 4.390 4.340 0.001 0.000 0.272 182 L C 0.931 177.742 176.870 -0.098 0.000 1.149 182 L CA 0.997 55.611 54.840 -0.378 0.000 0.897 182 L CB 0.822 42.734 42.059 -0.245 0.000 1.178 182 L HN 1.014 nan 8.230 nan 0.000 0.473 183 T N 0.013 114.528 114.554 -0.066 0.000 3.035 183 T HA 0.262 4.612 4.350 0.001 0.000 0.259 183 T C 0.593 175.321 174.700 0.046 0.000 1.078 183 T CA 0.517 62.619 62.100 0.003 0.000 1.132 183 T CB -0.173 68.691 68.868 -0.008 0.000 0.900 183 T HN 0.804 nan 8.240 nan 0.000 0.480 184 S N -0.278 115.479 115.700 0.095 0.000 2.663 184 S HA 0.498 4.968 4.470 0.001 0.000 0.264 184 S C -2.243 172.417 174.600 0.100 0.000 1.112 184 S CA -1.320 56.953 58.200 0.121 0.000 0.823 184 S CB 0.748 64.046 63.200 0.163 0.000 1.111 184 S HN 0.328 nan 8.310 nan 0.000 0.476 185 N N -0.006 118.729 118.700 0.057 0.000 2.461 185 N HA 0.596 5.336 4.740 0.001 0.000 0.284 185 N C -1.800 173.694 175.510 -0.026 0.000 1.049 185 N CA -0.428 52.577 53.050 -0.076 0.000 0.889 185 N CB 1.704 40.177 38.487 -0.023 0.000 1.365 185 N HN 0.616 nan 8.380 nan 0.000 0.499 186 L N 2.841 123.989 121.223 -0.124 0.000 2.275 186 L HA 0.552 4.893 4.340 0.001 0.000 0.288 186 L C -1.194 175.655 176.870 -0.036 0.000 1.046 186 L CA -0.753 54.051 54.840 -0.061 0.000 0.805 186 L CB 0.813 42.797 42.059 -0.125 0.000 1.193 186 L HN 0.489 nan 8.230 nan 0.000 0.426 187 L N 6.279 127.545 121.223 0.072 0.000 2.276 187 L HA 0.586 4.926 4.340 0.001 0.000 0.286 187 L C -1.373 175.570 176.870 0.122 0.000 1.061 187 L CA 0.094 55.024 54.840 0.149 0.000 0.807 187 L CB 0.908 43.131 42.059 0.274 0.000 1.177 187 L HN 0.557 nan 8.230 nan 0.000 0.429 188 L N 6.918 128.210 121.223 0.116 0.000 2.376 188 L HA 0.581 4.922 4.340 0.001 0.000 0.275 188 L C -0.714 176.293 176.870 0.228 0.000 0.987 188 L CA -0.013 54.932 54.840 0.175 0.000 0.828 188 L CB 1.672 43.832 42.059 0.168 0.000 1.249 188 L HN 0.490 nan 8.230 nan 0.000 0.409 189 I N 2.203 122.910 120.570 0.229 0.000 2.466 189 I HA 0.808 4.979 4.170 0.001 0.000 0.289 189 I C 0.253 176.389 176.117 0.030 0.000 1.026 189 I CA -0.336 61.058 61.300 0.156 0.000 1.078 189 I CB 2.069 40.193 38.000 0.207 0.000 1.249 189 I HN 0.680 nan 8.210 nan 0.000 0.429 190 G N 5.485 114.175 108.800 -0.183 0.000 2.672 190 G HA2 0.700 4.661 3.960 0.001 0.000 0.292 190 G HA3 0.700 4.661 3.960 0.001 0.000 0.292 190 G C -1.027 173.723 174.900 -0.250 0.000 1.375 190 G CA -0.877 43.898 45.100 -0.541 0.000 0.890 190 G HN 0.366 nan 8.290 nan 0.000 0.476 191 M N 1.222 120.698 119.600 -0.206 0.000 2.250 191 M HA 0.233 4.713 4.480 0.001 0.000 0.344 191 M C 0.727 177.002 176.300 -0.041 0.000 1.150 191 M CA -0.375 54.893 55.300 -0.053 0.000 1.147 191 M CB 0.959 33.576 32.600 0.028 0.000 1.498 191 M HN 0.709 nan 8.290 nan 0.000 0.461 192 E N 0.764 120.972 120.200 0.013 0.000 2.467 192 E HA 0.151 4.502 4.350 0.001 0.000 0.264 192 E C 0.946 177.588 176.600 0.070 0.000 1.020 192 E CA 0.261 56.687 56.400 0.043 0.000 0.945 192 E CB -0.037 29.698 29.700 0.058 0.000 0.942 192 E HN 0.914 nan 8.360 nan 0.000 0.449 193 G N 2.300 111.154 108.800 0.090 0.000 2.267 193 G HA2 -0.326 3.635 3.960 0.001 0.000 0.257 193 G HA3 -0.326 3.635 3.960 0.001 0.000 0.257 193 G C 0.152 175.175 174.900 0.205 0.000 0.998 193 G CA 0.245 45.418 45.100 0.123 0.000 0.620 193 G HN 0.601 nan 8.290 nan 0.000 0.529 194 N N 0.150 118.956 118.700 0.175 0.000 2.395 194 N HA 0.412 5.153 4.740 0.001 0.000 0.246 194 N C 0.002 175.691 175.510 0.297 0.000 1.246 194 N CA 0.574 53.781 53.050 0.261 0.000 0.879 194 N CB 1.249 39.689 38.487 -0.078 0.000 1.098 194 N HN 0.339 nan 8.380 nan 0.000 0.444 195 V N 1.200 121.373 119.914 0.431 0.000 2.638 195 V HA 0.346 4.466 4.120 0.001 0.000 0.306 195 V C -0.167 176.091 176.094 0.272 0.000 1.052 195 V CA -0.740 61.737 62.300 0.295 0.000 0.885 195 V CB 2.181 34.197 31.823 0.322 0.000 0.999 195 V HN 0.581 nan 8.190 nan 0.000 0.424 196 T N 6.706 121.326 114.554 0.110 0.000 2.801 196 T HA 0.394 4.745 4.350 0.001 0.000 0.306 196 T C -2.619 172.041 174.700 -0.067 0.000 1.020 196 T CA -1.153 60.995 62.100 0.080 0.000 0.948 196 T CB 1.379 70.302 68.868 0.092 0.000 0.962 196 T HN 0.396 nan 8.240 nan 0.000 0.465 197 P HA 0.159 nan 4.420 nan 0.000 0.267 197 P C -0.368 176.935 177.300 0.004 0.000 1.201 197 P CA -0.378 62.661 63.100 -0.102 0.000 0.775 197 P CB 0.380 32.059 31.700 -0.035 0.000 0.854 198 A N 3.267 126.014 122.820 -0.121 0.000 2.584 198 A HA 0.250 4.571 4.320 0.001 0.000 0.239 198 A C 0.500 178.254 177.584 0.282 0.000 1.043 198 A CA 0.779 52.853 52.037 0.062 0.000 0.756 198 A CB -0.811 18.167 19.000 -0.037 0.000 0.963 198 A HN 0.802 nan 8.150 nan 0.000 0.511 199 H N -0.180 118.947 119.070 0.094 0.000 2.932 199 H HA 0.599 5.156 4.556 0.001 0.000 0.307 199 H C -1.484 173.658 175.328 -0.310 0.000 1.391 199 H CA -0.507 55.513 56.048 -0.046 0.000 1.130 199 H CB 0.702 30.347 29.762 -0.195 0.000 1.836 199 H HN 0.859 nan 8.280 nan 0.000 0.522 200 Y N -0.281 119.670 120.300 -0.583 0.000 2.576 200 Y HA 0.674 5.225 4.550 0.001 0.000 0.346 200 Y C -1.416 174.364 175.900 -0.201 0.000 1.018 200 Y CA -1.025 56.751 58.100 -0.540 0.000 1.050 200 Y CB 1.838 39.800 38.460 -0.831 0.000 1.280 200 Y HN 0.468 nan 8.280 nan 0.000 0.474 201 D N 1.310 121.704 120.400 -0.009 0.000 2.340 201 D HA 0.191 4.832 4.640 0.001 0.000 0.240 201 D C -0.599 175.542 176.300 -0.265 0.000 1.001 201 D CA -0.582 53.319 54.000 -0.166 0.000 0.888 201 D CB 2.114 42.888 40.800 -0.045 0.000 1.310 201 D HN 0.810 nan 8.370 nan 0.000 0.474 202 E N 0.545 120.517 120.200 -0.381 0.000 2.296 202 E HA 0.058 4.409 4.350 0.001 0.000 0.196 202 E C -0.126 176.224 176.600 -0.416 0.000 1.143 202 E CA 0.160 56.283 56.400 -0.462 0.000 1.145 202 E CB 0.431 29.942 29.700 -0.315 0.000 1.215 202 E HN 0.263 nan 8.360 nan 0.000 0.447 203 Q N 0.127 119.704 119.800 -0.372 0.000 2.511 203 Q HA 0.252 4.593 4.340 0.001 0.000 0.289 203 Q C -0.705 175.164 176.000 -0.218 0.000 1.021 203 Q CA -0.952 54.677 55.803 -0.290 0.000 0.785 203 Q CB 1.812 30.375 28.738 -0.292 0.000 1.472 203 Q HN 0.042 nan 8.270 nan 0.000 0.411 204 Q N 1.556 121.159 119.800 -0.327 0.000 2.327 204 Q HA 0.293 4.634 4.340 0.001 0.000 0.254 204 Q C -0.703 175.219 176.000 -0.130 0.000 0.952 204 Q CA 0.107 55.613 55.803 -0.495 0.000 0.884 204 Q CB 0.756 28.612 28.738 -1.470 0.000 1.224 204 Q HN 0.402 nan 8.270 nan 0.000 0.422 205 N N 1.886 120.509 118.700 -0.129 0.000 2.371 205 N HA 0.318 5.059 4.740 0.001 0.000 0.291 205 N C -1.999 173.507 175.510 -0.007 0.000 1.053 205 N CA -0.422 52.641 53.050 0.023 0.000 0.870 205 N CB 0.804 39.297 38.487 0.010 0.000 1.503 205 N HN 0.243 nan 8.380 nan 0.000 0.485 206 F N 3.236 123.379 119.950 0.322 0.000 2.361 206 F HA 0.417 4.945 4.527 0.002 0.000 0.364 206 F C -0.311 175.631 175.800 0.236 0.000 1.117 206 F CA -0.890 57.286 58.000 0.294 0.000 1.071 206 F CB 0.603 39.738 39.000 0.224 0.000 1.188 206 F HN 0.359 nan 8.300 nan 0.000 0.464 207 F N 4.260 124.322 119.950 0.188 0.000 2.335 207 F HA 0.659 5.187 4.527 0.001 0.000 0.365 207 F C -0.043 175.782 175.800 0.042 0.000 1.122 207 F CA -0.719 57.311 58.000 0.051 0.000 1.151 207 F CB 0.298 39.274 39.000 -0.041 0.000 1.282 207 F HN 0.484 nan 8.300 nan 0.000 0.513 208 A N 5.845 128.561 122.820 -0.173 0.000 2.294 208 A HA 0.406 4.726 4.320 0.001 0.000 0.316 208 A C -0.377 176.985 177.584 -0.370 0.000 1.359 208 A CA -0.600 51.297 52.037 -0.233 0.000 0.956 208 A CB 0.347 19.234 19.000 -0.188 0.000 1.155 208 A HN 0.717 nan 8.150 nan 0.000 0.544 209 Q N 2.085 121.714 119.800 -0.285 0.000 2.288 209 Q HA 0.557 4.897 4.340 0.001 0.000 0.254 209 Q C -0.015 175.834 176.000 -0.252 0.000 0.932 209 Q CA 0.355 56.001 55.803 -0.262 0.000 0.902 209 Q CB 0.797 29.451 28.738 -0.139 0.000 1.203 209 Q HN 0.687 nan 8.270 nan 0.000 0.415 210 I N 1.623 122.055 120.570 -0.229 0.000 3.673 210 I HA 0.254 4.425 4.170 0.001 0.000 0.281 210 I C 0.116 176.132 176.117 -0.169 0.000 1.182 210 I CA -0.015 61.153 61.300 -0.221 0.000 1.391 210 I CB 0.535 38.411 38.000 -0.206 0.000 1.383 210 I HN 0.458 nan 8.210 nan 0.000 0.456 211 K N 0.791 121.118 120.400 -0.122 0.000 2.501 211 K HA 0.540 4.861 4.320 0.001 0.000 0.252 211 K C -0.479 176.057 176.600 -0.107 0.000 0.934 211 K CA 0.073 56.303 56.287 -0.095 0.000 0.797 211 K CB 1.919 34.417 32.500 -0.002 0.000 1.270 211 K HN 0.207 nan 8.250 nan 0.000 0.431 212 G N 1.833 110.544 108.800 -0.148 0.000 2.760 212 G HA2 -0.229 3.732 3.960 0.001 0.000 0.246 212 G HA3 -0.229 3.732 3.960 0.001 0.000 0.246 212 G C -1.751 172.965 174.900 -0.307 0.000 1.359 212 G CA -0.586 44.458 45.100 -0.094 0.000 0.861 212 G HN 0.460 nan 8.290 nan 0.000 0.541 213 Y N 0.151 120.469 120.300 0.031 0.000 2.485 213 Y HA 0.724 5.274 4.550 -0.000 0.000 0.345 213 Y C 0.712 176.606 175.900 -0.010 0.000 0.998 213 Y CA -0.647 57.449 58.100 -0.006 0.000 1.059 213 Y CB 2.462 40.881 38.460 -0.067 0.000 1.234 213 Y HN 0.548 nan 8.280 nan 0.000 0.461 214 K N 2.274 122.753 120.400 0.132 0.000 2.443 214 K HA 0.403 4.724 4.320 0.001 0.000 0.252 214 K C -0.968 175.677 176.600 0.075 0.000 0.933 214 K CA -1.010 55.357 56.287 0.133 0.000 0.792 214 K CB 2.376 35.020 32.500 0.240 0.000 1.185 214 K HN 0.545 nan 8.250 nan 0.000 0.425 215 R N 2.994 123.526 120.500 0.053 0.000 2.221 215 R HA 0.304 4.645 4.340 0.001 0.000 0.327 215 R C -1.223 175.151 176.300 0.124 0.000 1.033 215 R CA -0.326 55.793 56.100 0.031 0.000 0.887 215 R CB 0.458 30.779 30.300 0.035 0.000 1.057 215 R HN 0.657 nan 8.270 nan 0.000 0.455 216 C N 6.848 126.198 119.300 0.083 0.000 2.298 216 C HA 0.503 4.964 4.460 0.001 0.000 0.323 216 C C 0.058 175.109 174.990 0.102 0.000 1.284 216 C CA -0.759 58.297 59.018 0.064 0.000 1.577 216 C CB 0.077 27.774 27.740 -0.072 0.000 2.249 216 C HN 0.724 nan 8.230 nan 0.000 0.497 217 I N 4.670 125.340 120.570 0.167 0.000 2.355 217 I HA 0.375 4.546 4.170 0.001 0.000 0.288 217 I C -0.768 175.324 176.117 -0.042 0.000 0.999 217 I CA -0.292 61.048 61.300 0.066 0.000 1.163 217 I CB 0.961 39.042 38.000 0.135 0.000 1.316 217 I HN 0.323 nan 8.210 nan 0.000 0.454 218 L N 6.934 128.088 121.223 -0.115 0.000 2.331 218 L HA 0.580 4.921 4.340 0.001 0.000 0.275 218 L C -0.757 175.992 176.870 -0.201 0.000 1.022 218 L CA -0.156 54.699 54.840 0.025 0.000 0.812 218 L CB 1.233 43.411 42.059 0.199 0.000 1.257 218 L HN 0.265 nan 8.230 nan 0.000 0.435 219 F N 2.235 122.407 119.950 0.370 0.000 2.540 219 F HA 0.600 5.128 4.527 0.002 0.000 0.317 219 F C -2.118 173.629 175.800 -0.089 0.000 1.104 219 F CA -2.165 55.935 58.000 0.166 0.000 0.913 219 F CB 1.539 40.530 39.000 -0.014 0.000 1.170 219 F HN 0.316 nan 8.300 nan 0.000 0.450 220 P HA 0.170 nan 4.420 nan 0.000 0.272 220 P C -2.194 174.811 177.300 -0.491 0.000 1.240 220 P CA -1.210 61.136 63.100 -1.257 0.000 0.791 220 P CB 0.405 31.508 31.700 -0.994 0.000 0.978 221 P HA -0.208 nan 4.420 nan 0.000 0.216 221 P C 0.708 177.992 177.300 -0.026 0.000 1.150 221 P CA 1.633 64.629 63.100 -0.173 0.000 0.843 221 P CB -0.415 31.166 31.700 -0.197 0.000 0.787 222 D N -1.070 119.268 120.400 -0.103 0.000 2.390 222 D HA -0.146 4.494 4.640 0.001 0.000 0.235 222 D C 0.987 177.267 176.300 -0.033 0.000 1.040 222 D CA 0.705 54.673 54.000 -0.053 0.000 0.923 222 D CB -0.928 39.836 40.800 -0.059 0.000 0.886 222 D HN 0.265 nan 8.370 nan 0.000 0.532 223 Q N -0.906 118.872 119.800 -0.036 0.000 2.188 223 Q HA 0.109 4.450 4.340 0.001 0.000 0.212 223 Q C 0.663 176.535 176.000 -0.213 0.000 0.846 223 Q CA -0.527 55.189 55.803 -0.145 0.000 0.989 223 Q CB -0.094 28.513 28.738 -0.218 0.000 1.114 223 Q HN 0.261 nan 8.270 nan 0.000 0.488 224 F N 2.695 122.563 119.950 -0.135 0.000 2.087 224 F HA -0.269 4.259 4.527 0.001 0.000 0.299 224 F C 1.753 177.375 175.800 -0.296 0.000 1.100 224 F CA 1.967 59.925 58.000 -0.071 0.000 1.226 224 F CB 0.240 39.233 39.000 -0.011 0.000 0.983 224 F HN 0.108 nan 8.300 nan 0.000 0.479 225 E N -1.023 119.179 120.200 0.004 0.000 2.209 225 E HA -0.235 4.116 4.350 0.001 0.000 0.196 225 E C 2.071 178.301 176.600 -0.616 0.000 0.993 225 E CA 1.349 57.612 56.400 -0.228 0.000 0.819 225 E CB -0.333 29.304 29.700 -0.106 0.000 0.745 225 E HN 0.480 nan 8.360 nan 0.000 0.477 226 C N -0.479 118.510 119.300 -0.518 0.000 2.735 226 C HA 0.202 4.663 4.460 0.001 0.000 0.271 226 C C 2.056 176.776 174.990 -0.449 0.000 1.281 226 C CA -0.238 58.524 59.018 -0.427 0.000 1.719 226 C CB -0.368 27.189 27.740 -0.305 0.000 2.024 226 C HN 0.334 nan 8.230 nan 0.000 0.566 227 L N -1.547 119.208 121.223 -0.779 0.000 2.556 227 L HA 0.201 4.542 4.340 0.001 0.000 0.226 227 L C -0.010 176.490 176.870 -0.617 0.000 1.089 227 L CA 0.127 54.466 54.840 -0.835 0.000 0.864 227 L CB -0.168 40.876 42.059 -1.692 0.000 1.067 227 L HN 0.235 nan 8.230 nan 0.000 0.477 228 Y N -0.604 119.356 120.300 -0.566 0.000 3.001 228 Y HA -0.171 4.379 4.550 0.001 0.000 0.187 228 Y C -1.963 173.709 175.900 -0.380 0.000 1.462 228 Y CA -1.141 56.694 58.100 -0.442 0.000 0.936 228 Y CB -2.033 36.127 38.460 -0.501 0.000 1.337 228 Y HN 0.192 nan 8.280 nan 0.000 0.428 229 P HA -0.047 nan 4.420 nan 0.000 0.268 229 P C 0.232 177.553 177.300 0.035 0.000 1.208 229 P CA 0.206 63.375 63.100 0.115 0.000 0.777 229 P CB 0.722 32.579 31.700 0.261 0.000 0.875 230 Y N 1.139 121.412 120.300 -0.045 0.000 2.385 230 Y HA 0.114 4.665 4.550 0.001 0.000 0.346 230 Y C -1.214 174.658 175.900 -0.046 0.000 1.270 230 Y CA -1.143 56.872 58.100 -0.142 0.000 1.472 230 Y CB -1.291 36.970 38.460 -0.332 0.000 1.354 230 Y HN 0.331 nan 8.280 nan 0.000 0.611 231 P HA -0.037 nan 4.420 nan 0.000 0.269 231 P C 0.591 177.955 177.300 0.107 0.000 1.209 231 P CA 0.164 63.364 63.100 0.166 0.000 0.776 231 P CB 0.651 32.499 31.700 0.246 0.000 0.876 232 V N 2.155 122.107 119.914 0.063 0.000 2.370 232 V HA -0.279 3.842 4.120 0.001 0.000 0.252 232 V C 1.457 177.439 176.094 -0.187 0.000 1.068 232 V CA 2.079 64.330 62.300 -0.082 0.000 1.061 232 V CB -1.471 30.249 31.823 -0.171 0.000 0.656 232 V HN 0.675 nan 8.190 nan 0.000 0.455 233 H N -2.669 116.453 119.070 0.086 0.000 2.547 233 H HA 0.103 4.660 4.556 0.001 0.000 0.266 233 H C 1.158 176.440 175.328 -0.077 0.000 0.988 233 H CA 0.108 56.209 56.048 0.089 0.000 1.147 233 H CB -0.114 29.789 29.762 0.235 0.000 1.365 233 H HN 0.454 nan 8.280 nan 0.000 0.589 234 H N 0.802 119.657 119.070 -0.359 0.000 2.551 234 H HA 0.015 4.572 4.556 0.001 0.000 0.358 234 H C -1.722 173.206 175.328 -0.668 0.000 1.151 234 H CA -1.993 53.477 56.048 -0.964 0.000 1.374 234 H CB 1.658 30.873 29.762 -0.912 0.000 1.473 234 H HN 0.013 nan 8.280 nan 0.000 0.574 235 P HA -0.096 nan 4.420 nan 0.000 0.218 235 P C 0.688 177.646 177.300 -0.571 0.000 1.148 235 P CA 1.233 63.897 63.100 -0.727 0.000 0.822 235 P CB 0.185 31.337 31.700 -0.914 0.000 0.784 236 C N -0.675 118.305 119.300 -0.533 0.000 2.377 236 C HA 0.178 4.638 4.460 0.001 0.000 0.341 236 C C 0.856 175.644 174.990 -0.337 0.000 1.304 236 C CA -1.065 57.598 59.018 -0.592 0.000 1.690 236 C CB -2.546 24.488 27.740 -1.177 0.000 1.808 236 C HN 0.250 nan 8.230 nan 0.000 0.592 237 D N 0.908 121.177 120.400 -0.219 0.000 2.583 237 D HA -0.057 4.583 4.640 0.001 0.000 0.232 237 D C 1.130 177.351 176.300 -0.131 0.000 1.128 237 D CA 1.144 55.079 54.000 -0.109 0.000 0.859 237 D CB 0.378 41.102 40.800 -0.128 0.000 1.169 237 D HN 0.493 nan 8.370 nan 0.000 0.481 238 R N 0.017 120.436 120.500 -0.135 0.000 3.603 238 R HA -0.174 4.167 4.340 0.001 0.000 0.479 238 R C -0.167 176.028 176.300 -0.175 0.000 0.745 238 R CA 0.918 56.748 56.100 -0.450 0.000 1.476 238 R CB -1.229 28.611 30.300 -0.766 0.000 2.147 238 R HN 0.556 nan 8.270 nan 0.000 0.447 239 Q N 0.816 120.659 119.800 0.072 0.000 2.227 239 Q HA 0.386 4.726 4.340 0.001 0.000 0.245 239 Q C 0.128 176.371 176.000 0.406 0.000 0.926 239 Q CA -0.177 55.767 55.803 0.235 0.000 0.895 239 Q CB 1.637 30.461 28.738 0.143 0.000 1.230 239 Q HN 0.062 nan 8.270 nan 0.000 0.450 240 S N 0.690 116.620 115.700 0.383 0.000 2.565 240 S HA 0.046 4.517 4.470 0.001 0.000 0.276 240 S C 0.735 175.306 174.600 -0.048 0.000 1.326 240 S CA -0.104 58.175 58.200 0.133 0.000 1.045 240 S CB 0.534 63.728 63.200 -0.010 0.000 0.918 240 S HN 0.493 nan 8.310 nan 0.000 0.505 241 Q N 2.218 121.765 119.800 -0.421 0.000 2.389 241 Q HA 0.099 4.440 4.340 0.001 0.000 0.204 241 Q C -0.001 175.609 176.000 -0.651 0.000 0.944 241 Q CA 0.322 55.701 55.803 -0.705 0.000 0.908 241 Q CB 0.172 28.331 28.738 -0.966 0.000 1.002 241 Q HN 0.577 nan 8.270 nan 0.000 0.493 242 V N 2.559 122.022 119.914 -0.752 0.000 2.508 242 V HA -0.011 4.109 4.120 0.001 0.000 0.281 242 V C 0.093 176.052 176.094 -0.226 0.000 1.041 242 V CA -0.411 61.473 62.300 -0.693 0.000 1.016 242 V CB 0.880 32.091 31.823 -1.019 0.000 0.984 242 V HN 0.119 nan 8.190 nan 0.000 0.478 243 D N 4.177 124.512 120.400 -0.109 0.000 2.344 243 D HA 0.075 4.716 4.640 0.001 0.000 0.253 243 D C 0.737 177.126 176.300 0.149 0.000 1.255 243 D CA -0.151 53.885 54.000 0.060 0.000 0.894 243 D CB 0.580 41.415 40.800 0.059 0.000 1.067 243 D HN 0.364 nan 8.370 nan 0.000 0.492 244 F N 1.987 121.913 119.950 -0.039 0.000 2.250 244 F HA -0.142 4.386 4.527 0.001 0.000 0.301 244 F C 1.944 177.946 175.800 0.335 0.000 1.077 244 F CA 0.789 58.853 58.000 0.107 0.000 1.348 244 F CB -0.102 38.934 39.000 0.059 0.000 1.040 244 F HN 0.410 nan 8.300 nan 0.000 0.509 245 D N -1.168 119.525 120.400 0.488 0.000 2.249 245 D HA -0.066 4.575 4.640 0.001 0.000 0.205 245 D C 0.593 177.029 176.300 0.226 0.000 0.962 245 D CA 0.878 55.116 54.000 0.397 0.000 0.860 245 D CB -0.146 40.880 40.800 0.376 0.000 0.955 245 D HN 0.163 nan 8.370 nan 0.000 0.505 246 N N 0.409 119.196 118.700 0.144 0.000 2.716 246 N HA 0.109 4.849 4.740 0.001 0.000 0.245 246 N C -2.883 172.597 175.510 -0.050 0.000 1.495 246 N CA -1.320 51.763 53.050 0.054 0.000 0.759 246 N CB 1.022 39.542 38.487 0.054 0.000 1.261 246 N HN -0.209 nan 8.380 nan 0.000 0.515 247 P HA 0.106 nan 4.420 nan 0.000 0.267 247 P C -0.661 176.342 177.300 -0.495 0.000 1.209 247 P CA 0.085 62.954 63.100 -0.385 0.000 0.763 247 P CB 0.826 32.234 31.700 -0.487 0.000 0.816 248 D N 3.027 123.273 120.400 -0.257 0.000 2.453 248 D HA 0.038 4.679 4.640 0.001 0.000 0.223 248 D C 0.436 176.603 176.300 -0.222 0.000 1.183 248 D CA -0.458 53.403 54.000 -0.232 0.000 0.933 248 D CB 0.010 40.677 40.800 -0.221 0.000 1.038 248 D HN 0.206 nan 8.370 nan 0.000 0.513 249 Y N 1.818 122.120 120.300 0.005 0.000 2.497 249 Y HA -0.061 4.489 4.550 0.001 0.000 0.292 249 Y C 2.089 177.945 175.900 -0.072 0.000 1.137 249 Y CA 0.487 58.597 58.100 0.017 0.000 1.285 249 Y CB 0.014 38.506 38.460 0.053 0.000 0.991 249 Y HN 0.384 nan 8.280 nan 0.000 0.556 250 E N 0.143 120.336 120.200 -0.011 0.000 2.028 250 E HA -0.109 4.242 4.350 0.001 0.000 0.190 250 E C 2.169 178.630 176.600 -0.230 0.000 0.984 250 E CA 1.198 57.547 56.400 -0.086 0.000 0.800 250 E CB -0.033 29.607 29.700 -0.100 0.000 0.758 250 E HN 0.338 nan 8.360 nan 0.000 0.448 251 R N -0.803 119.405 120.500 -0.485 0.000 2.119 251 R HA 0.020 4.361 4.340 0.001 0.000 0.222 251 R C 0.178 175.890 176.300 -0.980 0.000 1.088 251 R CA 0.683 56.270 56.100 -0.855 0.000 0.984 251 R CB 0.083 29.499 30.300 -1.473 0.000 0.884 251 R HN 0.105 nan 8.270 nan 0.000 0.447 252 F N 1.159 120.860 119.950 -0.416 0.000 2.627 252 F HA 0.320 4.848 4.527 0.001 0.000 0.329 252 F C -1.655 174.107 175.800 -0.063 0.000 1.378 252 F CA -3.188 54.381 58.000 -0.718 0.000 1.134 252 F CB 0.755 39.301 39.000 -0.756 0.000 1.229 252 F HN -0.157 nan 8.300 nan 0.000 0.537 253 P HA -0.258 nan 4.420 nan 0.000 0.217 253 P C 0.655 178.141 177.300 0.311 0.000 1.162 253 P CA 1.833 65.078 63.100 0.242 0.000 0.901 253 P CB 0.232 32.019 31.700 0.146 0.000 0.793 254 N N -1.422 117.515 118.700 0.394 0.000 2.609 254 N HA -0.088 4.653 4.740 0.001 0.000 0.190 254 N C 1.193 176.832 175.510 0.216 0.000 1.157 254 N CA -0.010 53.185 53.050 0.241 0.000 0.918 254 N CB -0.804 37.759 38.487 0.127 0.000 0.978 254 N HN 0.090 nan 8.380 nan 0.000 0.448 255 F N 1.388 121.480 119.950 0.237 0.000 2.699 255 F HA 0.015 4.543 4.527 0.001 0.000 0.298 255 F C 1.647 177.503 175.800 0.093 0.000 1.154 255 F CA 0.855 58.904 58.000 0.082 0.000 1.457 255 F CB 0.067 39.129 39.000 0.104 0.000 1.106 255 F HN 0.073 nan 8.300 nan 0.000 0.585 256 Q N -0.579 119.254 119.800 0.055 0.000 2.444 256 Q HA 0.006 4.346 4.340 0.001 0.000 0.206 256 Q C 0.572 176.480 176.000 -0.154 0.000 0.948 256 Q CA 0.640 56.370 55.803 -0.122 0.000 0.946 256 Q CB -0.091 28.518 28.738 -0.215 0.000 1.027 256 Q HN 0.515 nan 8.270 nan 0.000 0.513 257 N N -1.019 117.590 118.700 -0.151 0.000 2.187 257 N HA 0.088 4.829 4.740 0.001 0.000 0.212 257 N C -0.658 174.742 175.510 -0.183 0.000 1.152 257 N CA -0.175 52.797 53.050 -0.130 0.000 0.872 257 N CB 1.503 39.940 38.487 -0.083 0.000 1.025 257 N HN -0.090 nan 8.380 nan 0.000 0.514 258 V N 1.412 121.122 119.914 -0.341 0.000 2.686 258 V HA 0.300 4.420 4.120 0.001 0.000 0.295 258 V C -0.455 175.543 176.094 -0.161 0.000 1.055 258 V CA -0.067 61.998 62.300 -0.392 0.000 1.050 258 V CB 1.192 32.495 31.823 -0.867 0.000 0.984 258 V HN -0.150 nan 8.190 nan 0.000 0.482 259 V N 6.034 125.964 119.914 0.028 0.000 2.569 259 V HA 0.699 4.819 4.120 0.001 0.000 0.301 259 V C 0.416 176.655 176.094 0.241 0.000 1.044 259 V CA -0.066 62.315 62.300 0.135 0.000 0.874 259 V CB 1.379 33.224 31.823 0.037 0.000 1.002 259 V HN 1.018 nan 8.190 nan 0.000 0.424 260 G N 2.396 111.296 108.800 0.167 0.000 2.461 260 G HA2 0.645 4.606 3.960 0.001 0.000 0.329 260 G HA3 0.645 4.606 3.960 0.001 0.000 0.329 260 G C -1.584 173.279 174.900 -0.062 0.000 1.170 260 G CA -0.567 44.400 45.100 -0.222 0.000 0.935 260 G HN 0.524 nan 8.290 nan 0.000 0.492 261 Y N -0.012 120.205 120.300 -0.139 0.000 2.331 261 Y HA 0.421 4.971 4.550 0.001 0.000 0.338 261 Y C 0.609 176.495 175.900 -0.023 0.000 0.976 261 Y CA -0.577 57.525 58.100 0.004 0.000 1.137 261 Y CB 1.758 40.275 38.460 0.094 0.000 1.172 261 Y HN 0.703 nan 8.280 nan 0.000 0.478 262 E N 1.905 122.194 120.200 0.149 0.000 2.359 262 E HA 0.802 5.153 4.350 0.001 0.000 0.266 262 E C -1.371 175.294 176.600 0.108 0.000 0.920 262 E CA -0.714 55.755 56.400 0.115 0.000 0.788 262 E CB 2.696 32.467 29.700 0.119 0.000 1.279 262 E HN 0.528 nan 8.360 nan 0.000 0.438 263 T N 0.483 115.087 114.554 0.083 0.000 2.775 263 T HA 0.329 4.680 4.350 0.001 0.000 0.320 263 T C -2.031 172.684 174.700 0.025 0.000 1.597 263 T CA -0.553 61.592 62.100 0.075 0.000 1.022 263 T CB 1.496 70.413 68.868 0.081 0.000 1.485 263 T HN 0.300 nan 8.240 nan 0.000 0.494 264 V N 3.475 123.397 119.914 0.013 0.000 2.444 264 V HA 0.652 4.772 4.120 0.001 0.000 0.294 264 V C 0.189 176.334 176.094 0.086 0.000 1.022 264 V CA -0.647 61.601 62.300 -0.087 0.000 0.850 264 V CB 1.388 32.899 31.823 -0.519 0.000 0.992 264 V HN 0.803 nan 8.190 nan 0.000 0.426 265 V N 2.556 122.541 119.914 0.118 0.000 2.612 265 V HA 1.079 5.200 4.120 0.001 0.000 0.301 265 V C 0.388 176.551 176.094 0.114 0.000 1.046 265 V CA -0.096 62.294 62.300 0.149 0.000 0.946 265 V CB 1.366 33.291 31.823 0.171 0.000 1.003 265 V HN 0.895 nan 8.190 nan 0.000 0.459 266 G N 1.796 110.609 108.800 0.020 0.000 2.818 266 G HA2 0.713 4.674 3.960 0.001 0.000 0.286 266 G HA3 0.713 4.674 3.960 0.001 0.000 0.286 266 G C -3.277 171.471 174.900 -0.254 0.000 1.364 266 G CA -2.113 42.780 45.100 -0.345 0.000 0.938 266 G HN 0.629 nan 8.290 nan 0.000 0.490 267 P HA 0.141 nan 4.420 nan 0.000 0.257 267 P C 0.979 178.185 177.300 -0.157 0.000 1.162 267 P CA 2.280 65.246 63.100 -0.223 0.000 0.762 267 P CB 0.626 32.209 31.700 -0.194 0.000 0.753 268 G N 2.392 111.087 108.800 -0.175 0.000 2.232 268 G HA2 -0.170 3.790 3.960 0.001 0.000 0.226 268 G HA3 -0.170 3.790 3.960 0.001 0.000 0.226 268 G C -0.097 174.708 174.900 -0.159 0.000 0.996 268 G CA -0.378 44.627 45.100 -0.159 0.000 0.626 268 G HN 0.489 nan 8.290 nan 0.000 0.509 269 D N 0.311 120.641 120.400 -0.117 0.000 2.264 269 D HA 0.561 5.202 4.640 0.001 0.000 0.249 269 D C 0.005 176.256 176.300 -0.082 0.000 1.070 269 D CA 0.003 53.958 54.000 -0.076 0.000 0.912 269 D CB 2.185 42.989 40.800 0.006 0.000 1.193 269 D HN 0.173 nan 8.370 nan 0.000 0.427 270 V N 2.588 122.463 119.914 -0.065 0.000 2.443 270 V HA 0.151 4.272 4.120 0.001 0.000 0.293 270 V C -0.585 175.596 176.094 0.145 0.000 1.021 270 V CA -0.857 61.441 62.300 -0.003 0.000 0.848 270 V CB 1.791 33.512 31.823 -0.170 0.000 0.998 270 V HN 0.294 nan 8.190 nan 0.000 0.424 271 L N 6.462 127.837 121.223 0.254 0.000 2.257 271 L HA 0.493 4.834 4.340 0.001 0.000 0.290 271 L C -0.726 176.306 176.870 0.270 0.000 1.044 271 L CA -0.285 54.686 54.840 0.218 0.000 0.810 271 L CB 0.717 42.857 42.059 0.135 0.000 1.193 271 L HN 0.646 nan 8.230 nan 0.000 0.425 272 Y N 6.568 126.934 120.300 0.109 0.000 2.531 272 Y HA 0.419 4.970 4.550 0.001 0.000 0.347 272 Y C -0.382 175.377 175.900 -0.234 0.000 1.024 272 Y CA -0.890 57.184 58.100 -0.043 0.000 1.306 272 Y CB 0.191 38.649 38.460 -0.003 0.000 1.149 272 Y HN 0.539 nan 8.280 nan 0.000 0.527 273 I N 10.478 130.650 120.570 -0.663 0.000 2.307 273 I HA 0.268 4.439 4.170 0.001 0.000 0.287 273 I C -2.255 173.244 176.117 -1.031 0.000 1.054 273 I CA -2.167 58.665 61.300 -0.779 0.000 1.218 273 I CB 0.831 38.471 38.000 -0.600 0.000 1.398 273 I HN 0.499 nan 8.210 nan 0.000 0.475 274 P HA 0.024 nan 4.420 nan 0.000 0.269 274 P C -0.037 177.084 177.300 -0.298 0.000 1.209 274 P CA -0.400 62.118 63.100 -0.970 0.000 0.776 274 P CB 0.605 31.720 31.700 -0.975 0.000 0.876 275 M N 3.579 123.071 119.600 -0.178 0.000 2.248 275 M HA -0.089 4.392 4.480 0.001 0.000 0.343 275 M C -0.100 176.249 176.300 0.082 0.000 1.243 275 M CA 0.915 56.122 55.300 -0.156 0.000 1.025 275 M CB -0.576 31.868 32.600 -0.259 0.000 1.759 275 M HN 0.478 nan 8.290 nan 0.000 0.452 276 Y N 0.446 120.807 120.300 0.103 0.000 4.539 276 Y HA -0.273 4.278 4.550 0.001 0.000 0.310 276 Y C -0.574 175.281 175.900 -0.075 0.000 1.063 276 Y CA 1.109 59.211 58.100 0.003 0.000 1.767 276 Y CB -1.957 36.470 38.460 -0.054 0.000 0.963 276 Y HN 0.737 nan 8.280 nan 0.000 0.425 277 W N 1.738 123.043 121.300 0.008 0.000 2.303 277 W HA 0.334 4.995 4.660 0.002 0.000 0.318 277 W C 0.304 176.919 176.519 0.161 0.000 1.362 277 W CA -0.314 57.066 57.345 0.059 0.000 1.234 277 W CB -0.003 29.434 29.460 -0.037 0.000 1.248 277 W HN -0.006 nan 8.180 nan 0.000 0.546 278 W N 4.709 126.195 121.300 0.310 0.000 2.158 278 W HA 0.198 4.859 4.660 0.001 0.000 0.339 278 W C 0.644 177.356 176.519 0.322 0.000 1.294 278 W CA 0.302 57.806 57.345 0.264 0.000 1.231 278 W CB 0.179 29.820 29.460 0.301 0.000 1.143 278 W HN 0.258 nan 8.180 nan 0.000 0.571 279 H N 0.132 119.337 119.070 0.225 0.000 3.029 279 H HA 0.306 4.863 4.556 0.001 0.000 0.358 279 H C -1.899 173.499 175.328 0.117 0.000 1.129 279 H CA -0.994 55.119 56.048 0.108 0.000 1.230 279 H CB 1.064 30.780 29.762 -0.076 0.000 1.827 279 H HN 0.710 nan 8.280 nan 0.000 0.530 280 H N 3.338 122.490 119.070 0.137 0.000 2.505 280 H HA 0.663 5.220 4.556 0.001 0.000 0.338 280 H C -1.187 174.214 175.328 0.122 0.000 1.057 280 H CA -0.635 55.459 56.048 0.077 0.000 1.202 280 H CB 1.029 30.815 29.762 0.040 0.000 1.466 280 H HN 0.562 nan 8.280 nan 0.000 0.499 281 I N 5.280 125.802 120.570 -0.079 0.000 2.498 281 I HA 0.260 4.431 4.170 0.001 0.000 0.290 281 I C -1.027 175.110 176.117 0.034 0.000 1.032 281 I CA -0.702 60.635 61.300 0.062 0.000 1.073 281 I CB 1.981 40.044 38.000 0.106 0.000 1.251 281 I HN 0.731 nan 8.210 nan 0.000 0.426 282 E N 4.068 124.364 120.200 0.159 0.000 2.314 282 E HA 0.535 4.886 4.350 0.001 0.000 0.272 282 E C -1.489 175.210 176.600 0.165 0.000 0.884 282 E CA -0.861 55.651 56.400 0.186 0.000 0.753 282 E CB 2.043 31.922 29.700 0.298 0.000 1.213 282 E HN 0.321 nan 8.360 nan 0.000 0.432 283 S N 2.851 118.633 115.700 0.136 0.000 2.513 283 S HA 0.249 4.719 4.470 0.001 0.000 0.276 283 S C 0.534 175.194 174.600 0.099 0.000 1.254 283 S CA -0.754 57.505 58.200 0.098 0.000 1.053 283 S CB 0.266 63.487 63.200 0.035 0.000 0.958 283 S HN 0.359 nan 8.310 nan 0.000 0.491 284 L N 3.544 124.820 121.223 0.089 0.000 2.543 284 L HA 0.060 4.401 4.340 0.001 0.000 0.285 284 L C 0.072 176.993 176.870 0.086 0.000 1.236 284 L CA -0.089 54.797 54.840 0.077 0.000 0.871 284 L CB -0.277 41.820 42.059 0.064 0.000 1.121 284 L HN 0.488 nan 8.230 nan 0.000 0.501 285 L N 4.059 125.328 121.223 0.077 0.000 2.453 285 L HA 0.080 4.421 4.340 0.001 0.000 0.272 285 L C 0.905 177.818 176.870 0.072 0.000 1.182 285 L CA -0.150 54.729 54.840 0.066 0.000 0.858 285 L CB -0.109 41.979 42.059 0.048 0.000 1.120 285 L HN 0.689 nan 8.230 nan 0.000 0.474 286 N N 2.014 120.754 118.700 0.066 0.000 2.714 286 N HA -0.176 4.565 4.740 0.001 0.000 0.250 286 N C 0.846 176.406 175.510 0.084 0.000 1.117 286 N CA 1.019 54.109 53.050 0.066 0.000 0.719 286 N CB -1.116 37.406 38.487 0.058 0.000 1.081 286 N HN 1.021 nan 8.380 nan 0.000 0.557 287 G N -0.747 108.112 108.800 0.097 0.000 3.126 287 G HA2 0.469 4.430 3.960 0.001 0.000 0.224 287 G HA3 0.469 4.430 3.960 0.001 0.000 0.224 287 G C 0.930 175.901 174.900 0.119 0.000 1.142 287 G CA 0.948 46.127 45.100 0.132 0.000 0.759 287 G HN 0.814 nan 8.290 nan 0.000 0.550 288 G N 0.278 109.129 108.800 0.084 0.000 2.828 288 G HA2 -0.101 3.859 3.960 0.001 0.000 0.463 288 G HA3 -0.101 3.859 3.960 0.001 0.000 0.463 288 G C 0.305 175.239 174.900 0.055 0.000 1.394 288 G CA -0.359 44.781 45.100 0.066 0.000 0.862 288 G HN 1.187 nan 8.290 nan 0.000 0.540 289 I N -1.251 119.345 120.570 0.043 0.000 2.993 289 I HA 0.607 4.777 4.170 0.001 0.000 0.286 289 I C 0.845 176.983 176.117 0.036 0.000 1.215 289 I CA 0.376 61.695 61.300 0.032 0.000 1.393 289 I CB 0.881 38.908 38.000 0.045 0.000 1.371 289 I HN 1.160 nan 8.210 nan 0.000 0.602 290 T N 3.682 118.246 114.554 0.017 0.000 2.907 290 T HA 0.770 5.121 4.350 0.001 0.000 0.292 290 T C -0.547 174.177 174.700 0.040 0.000 1.043 290 T CA -0.795 61.316 62.100 0.017 0.000 1.003 290 T CB 1.794 70.669 68.868 0.013 0.000 1.084 290 T HN 0.587 nan 8.240 nan 0.000 0.483 291 I N 1.481 122.067 120.570 0.028 0.000 2.619 291 I HA 0.576 4.747 4.170 0.001 0.000 0.292 291 I C -0.639 175.456 176.117 -0.036 0.000 1.100 291 I CA -0.791 60.545 61.300 0.061 0.000 1.043 291 I CB 2.731 40.816 38.000 0.142 0.000 1.239 291 I HN 0.782 nan 8.210 nan 0.000 0.420 292 T N 4.071 118.587 114.554 -0.062 0.000 2.894 292 T HA 0.556 4.907 4.350 0.001 0.000 0.309 292 T C -1.013 173.572 174.700 -0.191 0.000 1.208 292 T CA -0.598 61.344 62.100 -0.262 0.000 1.016 292 T CB 2.713 71.264 68.868 -0.528 0.000 1.192 292 T HN 0.198 nan 8.240 nan 0.000 0.491 293 V N 3.480 123.241 119.914 -0.255 0.000 2.525 293 V HA 0.551 4.672 4.120 0.001 0.000 0.299 293 V C -0.692 175.272 176.094 -0.217 0.000 1.034 293 V CA -0.975 61.225 62.300 -0.168 0.000 0.863 293 V CB 1.749 33.512 31.823 -0.100 0.000 0.999 293 V HN 1.007 nan 8.190 nan 0.000 0.423 294 N N 3.424 121.957 118.700 -0.278 0.000 2.459 294 N HA 0.641 5.382 4.740 0.001 0.000 0.288 294 N C -1.376 174.036 175.510 -0.164 0.000 1.186 294 N CA -0.680 52.255 53.050 -0.192 0.000 0.917 294 N CB 1.236 39.447 38.487 -0.460 0.000 1.219 294 N HN 0.266 nan 8.380 nan 0.000 0.525 295 F N -0.204 119.691 119.950 -0.092 0.000 2.500 295 F HA 0.354 4.881 4.527 0.001 0.000 0.349 295 F C -0.744 175.129 175.800 0.122 0.000 1.127 295 F CA -0.800 57.264 58.000 0.107 0.000 0.998 295 F CB 0.879 40.111 39.000 0.387 0.000 1.237 295 F HN 0.316 nan 8.300 nan 0.000 0.439 296 W N 4.228 125.596 121.300 0.113 0.000 2.335 296 W HA 0.391 5.053 4.660 0.002 0.000 0.307 296 W C -1.058 175.360 176.519 -0.168 0.000 1.117 296 W CA -1.241 56.109 57.345 0.009 0.000 1.228 296 W CB 0.959 30.395 29.460 -0.041 0.000 1.240 296 W HN 0.385 nan 8.180 nan 0.000 0.468 297 Y N 1.674 122.097 120.300 0.205 0.000 2.393 297 Y HA 0.171 4.722 4.550 0.001 0.000 0.341 297 Y C 0.699 176.541 175.900 -0.096 0.000 0.988 297 Y CA -0.867 57.287 58.100 0.090 0.000 1.078 297 Y CB 1.248 39.785 38.460 0.128 0.000 1.203 297 Y HN -0.079 nan 8.280 nan 0.000 0.453 298 K N 1.387 121.836 120.400 0.081 0.000 2.436 298 K HA 0.330 4.651 4.320 0.001 0.000 0.275 298 K C 0.602 177.176 176.600 -0.043 0.000 0.999 298 K CA 0.064 56.347 56.287 -0.008 0.000 0.980 298 K CB 0.349 32.870 32.500 0.034 0.000 0.919 298 K HN 0.951 nan 8.250 nan 0.000 0.484 299 G N 0.360 109.087 108.800 -0.121 0.000 2.634 299 G HA2 0.468 4.429 3.960 0.001 0.000 0.255 299 G HA3 0.468 4.429 3.960 0.001 0.000 0.255 299 G C 0.192 175.131 174.900 0.065 0.000 1.205 299 G CA -0.216 44.799 45.100 -0.141 0.000 0.884 299 G HN 0.980 nan 8.290 nan 0.000 0.549 300 A N 0.806 123.736 122.820 0.183 0.000 2.475 300 A HA 0.499 4.820 4.320 0.001 0.000 0.239 300 A C -1.150 176.514 177.584 0.133 0.000 1.087 300 A CA -0.426 51.733 52.037 0.203 0.000 0.779 300 A CB -0.303 18.835 19.000 0.230 0.000 1.036 300 A HN 0.653 nan 8.150 nan 0.000 0.506 301 P HA 0.266 nan 4.420 nan 0.000 0.279 301 P C -0.515 176.837 177.300 0.088 0.000 1.252 301 P CA -0.288 62.865 63.100 0.089 0.000 0.811 301 P CB 0.360 32.104 31.700 0.073 0.000 1.035 302 T N 2.895 117.495 114.554 0.076 0.000 2.902 302 T HA 0.162 4.513 4.350 0.001 0.000 0.301 302 T C -1.855 172.873 174.700 0.047 0.000 1.012 302 T CA -0.284 61.855 62.100 0.065 0.000 1.151 302 T CB -1.061 67.834 68.868 0.044 0.000 0.946 302 T HN 0.394 nan 8.240 nan 0.000 0.542 303 P HA 0.209 nan 4.420 nan 0.000 0.269 303 P C 1.108 178.418 177.300 0.016 0.000 1.211 303 P CA -0.194 62.922 63.100 0.027 0.000 0.781 303 P CB 0.397 32.107 31.700 0.015 0.000 0.877 304 K N 0.789 121.199 120.400 0.017 0.000 2.009 304 K HA -0.036 4.285 4.320 0.001 0.000 0.210 304 K C 1.419 178.025 176.600 0.010 0.000 1.049 304 K CA 2.209 58.505 56.287 0.016 0.000 0.929 304 K CB -1.344 nan 32.500 nan 0.000 0.714 304 K HN 0.734 nan 8.250 nan 0.000 0.440 305 R N 0.155 120.657 120.500 0.003 0.000 2.387 305 R HA 0.616 4.957 4.340 0.001 0.000 0.314 305 R C -0.515 175.763 176.300 -0.037 0.000 0.958 305 R CA -0.164 55.934 56.100 -0.002 0.000 0.846 305 R CB 0.036 30.341 30.300 0.008 0.000 1.147 305 R HN 0.373 nan 8.270 nan 0.000 0.447 306 I N 1.863 122.393 120.570 -0.067 0.000 2.441 306 I HA 0.575 4.746 4.170 0.001 0.000 0.287 306 I C 1.096 177.038 176.117 -0.291 0.000 1.049 306 I CA -0.667 60.511 61.300 -0.204 0.000 1.381 306 I CB 0.839 38.676 38.000 -0.270 0.000 1.409 306 I HN 0.970 nan 8.210 nan 0.000 0.523 307 E N 4.397 124.401 120.200 -0.326 0.000 2.204 307 E HA 0.614 4.964 4.350 0.001 0.000 0.276 307 E C -1.371 174.960 176.600 -0.448 0.000 0.974 307 E CA -0.495 55.758 56.400 -0.246 0.000 0.815 307 E CB 1.286 30.922 29.700 -0.107 0.000 1.119 307 E HN 0.632 nan 8.360 nan 0.000 0.393 308 Y N 1.323 121.616 120.300 -0.011 0.000 2.468 308 Y HA 0.553 5.104 4.550 0.001 0.000 0.342 308 Y C -1.223 174.669 175.900 -0.013 0.000 1.021 308 Y CA -1.804 56.285 58.100 -0.019 0.000 1.079 308 Y CB 1.785 40.233 38.460 -0.019 0.000 1.226 308 Y HN 0.625 nan 8.280 nan 0.000 0.460 309 P HA 0.227 nan 4.420 nan 0.000 0.274 309 P C -1.068 176.236 177.300 0.007 0.000 1.256 309 P CA -0.502 62.697 63.100 0.166 0.000 0.795 309 P CB 0.958 32.714 31.700 0.093 0.000 1.038 310 L N 0.533 121.750 121.223 -0.011 0.000 2.452 310 L HA 0.123 4.463 4.340 0.001 0.000 0.267 310 L C 1.103 177.893 176.870 -0.133 0.000 1.188 310 L CA 0.067 54.821 54.840 -0.143 0.000 0.821 310 L CB 0.013 41.991 42.059 -0.135 0.000 1.102 310 L HN 0.323 nan 8.230 nan 0.000 0.470 311 K N 1.195 121.483 120.400 -0.187 0.000 2.138 311 K HA 0.428 4.749 4.320 0.001 0.000 0.251 311 K C 1.183 177.653 176.600 -0.215 0.000 1.015 311 K CA 0.006 56.212 56.287 -0.137 0.000 0.917 311 K CB 0.650 33.119 32.500 -0.052 0.000 1.021 311 K HN 0.739 nan 8.250 nan 0.000 0.485 312 A N 1.336 124.080 122.820 -0.127 0.000 1.892 312 A HA -0.260 4.061 4.320 0.001 0.000 0.218 312 A C 2.112 179.526 177.584 -0.283 0.000 1.188 312 A CA 2.205 54.141 52.037 -0.168 0.000 0.631 312 A CB -1.101 17.836 19.000 -0.104 0.000 0.822 312 A HN 1.017 nan 8.150 nan 0.000 0.447 313 H N -0.695 118.192 119.070 -0.306 0.000 2.489 313 H HA -0.068 4.489 4.556 0.001 0.000 0.293 313 H C 1.666 176.618 175.328 -0.625 0.000 1.066 313 H CA 1.521 57.201 56.048 -0.614 0.000 1.305 313 H CB -0.466 28.954 29.762 -0.570 0.000 1.386 313 H HN 0.660 nan 8.280 nan 0.000 0.551 314 Q N 1.018 120.209 119.800 -1.016 0.000 2.123 314 Q HA -0.033 4.308 4.340 0.001 0.000 0.199 314 Q C 2.244 178.002 176.000 -0.403 0.000 0.966 314 Q CA 0.943 56.351 55.803 -0.659 0.000 0.845 314 Q CB 0.159 28.564 28.738 -0.555 0.000 0.907 314 Q HN 0.489 nan 8.270 nan 0.000 0.439 315 K N 0.131 120.309 120.400 -0.370 0.000 2.147 315 K HA -0.094 4.227 4.320 0.001 0.000 0.205 315 K C 1.996 178.378 176.600 -0.363 0.000 1.049 315 K CA 1.003 57.107 56.287 -0.305 0.000 0.936 315 K CB 0.053 32.386 32.500 -0.279 0.000 0.722 315 K HN 0.027 nan 8.250 nan 0.000 0.446 316 V N 1.171 120.826 119.914 -0.432 0.000 2.515 316 V HA -0.210 3.911 4.120 0.001 0.000 0.250 316 V C 2.287 178.246 176.094 -0.225 0.000 1.058 316 V CA 1.878 63.935 62.300 -0.406 0.000 1.064 316 V CB -0.499 31.076 31.823 -0.413 0.000 0.675 316 V HN 0.326 nan 8.190 nan 0.000 0.461 317 A N 0.062 122.733 122.820 -0.247 0.000 1.902 317 A HA -0.155 4.166 4.320 0.001 0.000 0.217 317 A C 2.176 179.726 177.584 -0.056 0.000 1.181 317 A CA 1.782 53.777 52.037 -0.070 0.000 0.623 317 A CB -0.469 18.490 19.000 -0.067 0.000 0.818 317 A HN 0.502 nan 8.150 nan 0.000 0.443 318 I N -0.821 119.681 120.570 -0.114 0.000 2.202 318 I HA -0.291 3.880 4.170 0.001 0.000 0.242 318 I C 2.737 178.808 176.117 -0.077 0.000 1.091 318 I CA 1.499 62.746 61.300 -0.087 0.000 1.368 318 I CB -0.359 37.575 38.000 -0.109 0.000 1.058 318 I HN 0.345 nan 8.210 nan 0.000 0.410 319 M N -0.013 119.512 119.600 -0.124 0.000 2.086 319 M HA -0.201 4.280 4.480 0.001 0.000 0.261 319 M C 2.496 178.793 176.300 -0.006 0.000 1.067 319 M CA 1.831 57.074 55.300 -0.095 0.000 1.116 319 M CB -0.531 31.945 32.600 -0.207 0.000 1.348 319 M HN 0.123 nan 8.290 nan 0.000 0.407 320 R N 0.187 120.702 120.500 0.025 0.000 2.091 320 R HA -0.125 4.216 4.340 0.001 0.000 0.238 320 R C 1.986 178.304 176.300 0.031 0.000 1.136 320 R CA 1.365 57.503 56.100 0.063 0.000 0.959 320 R CB -0.590 29.774 30.300 0.107 0.000 0.856 320 R HN 0.440 nan 8.270 nan 0.000 0.437 321 N N 0.720 119.433 118.700 0.021 0.000 2.084 321 N HA -0.114 4.627 4.740 0.001 0.000 0.190 321 N C 1.831 177.358 175.510 0.028 0.000 1.030 321 N CA 1.062 54.125 53.050 0.022 0.000 0.849 321 N CB -0.182 38.313 38.487 0.015 0.000 1.012 321 N HN 0.106 nan 8.380 nan 0.000 0.423 322 I N 1.941 122.522 120.570 0.018 0.000 2.151 322 I HA -0.233 3.938 4.170 0.001 0.000 0.243 322 I C 1.969 178.123 176.117 0.061 0.000 1.080 322 I CA 1.316 62.632 61.300 0.027 0.000 1.339 322 I CB -1.161 36.843 38.000 0.006 0.000 1.039 322 I HN 0.251 nan 8.210 nan 0.000 0.409 323 E N 0.623 120.865 120.200 0.070 0.000 2.110 323 E HA -0.221 4.130 4.350 0.001 0.000 0.193 323 E C 2.193 178.902 176.600 0.181 0.000 0.988 323 E CA 1.164 57.636 56.400 0.120 0.000 0.804 323 E CB -0.031 29.725 29.700 0.093 0.000 0.745 323 E HN 0.499 nan 8.360 nan 0.000 0.458 324 K N 0.237 120.692 120.400 0.091 0.000 2.031 324 K HA -0.061 4.260 4.320 0.001 0.000 0.205 324 K C 2.198 178.899 176.600 0.168 0.000 1.049 324 K CA 1.191 57.552 56.287 0.123 0.000 0.939 324 K CB -0.070 32.455 32.500 0.042 0.000 0.717 324 K HN 0.073 nan 8.250 nan 0.000 0.438 325 M N 0.504 120.165 119.600 0.102 0.000 2.065 325 M HA -0.211 4.269 4.480 0.001 0.000 0.259 325 M C 1.996 178.346 176.300 0.083 0.000 1.069 325 M CA 1.361 56.709 55.300 0.079 0.000 1.110 325 M CB -0.356 32.276 32.600 0.053 0.000 1.328 325 M HN 0.074 nan 8.290 nan 0.000 0.405 326 L N 0.342 121.620 121.223 0.092 0.000 2.081 326 L HA -0.136 4.205 4.340 0.001 0.000 0.212 326 L C 2.663 179.575 176.870 0.070 0.000 1.080 326 L CA 2.081 56.968 54.840 0.078 0.000 0.754 326 L CB -2.072 40.039 42.059 0.087 0.000 0.893 326 L HN 0.379 nan 8.230 nan 0.000 0.433 327 G N -1.203 107.669 108.800 0.120 0.000 2.440 327 G HA2 -0.252 3.709 3.960 0.001 0.000 0.218 327 G HA3 -0.252 3.709 3.960 0.001 0.000 0.218 327 G C 1.559 176.444 174.900 -0.026 0.000 1.154 327 G CA 0.738 45.824 45.100 -0.024 0.000 0.767 327 G HN 0.462 nan 8.290 nan 0.000 0.552 328 E N 0.388 120.614 120.200 0.043 0.000 2.051 328 E HA 0.122 4.473 4.350 0.001 0.000 0.189 328 E C 2.949 179.559 176.600 0.016 0.000 0.979 328 E CA 0.569 56.986 56.400 0.028 0.000 0.803 328 E CB -0.163 29.565 29.700 0.047 0.000 0.761 328 E HN 0.368 nan 8.360 nan 0.000 0.451 329 A N 1.307 124.142 122.820 0.024 0.000 1.908 329 A HA -0.161 4.159 4.320 0.001 0.000 0.218 329 A C 2.123 179.712 177.584 0.009 0.000 1.181 329 A CA 1.169 53.217 52.037 0.018 0.000 0.627 329 A CB -0.616 18.399 19.000 0.024 0.000 0.818 329 A HN 0.151 nan 8.150 nan 0.000 0.445 330 L N -1.321 119.904 121.223 0.004 0.000 2.478 330 L HA 0.126 4.467 4.340 0.001 0.000 0.223 330 L C 1.821 178.681 176.870 -0.017 0.000 1.140 330 L CA 0.522 55.359 54.840 -0.005 0.000 0.842 330 L CB -0.392 41.664 42.059 -0.006 0.000 0.953 330 L HN 0.609 nan 8.230 nan 0.000 0.452 331 G N 0.956 109.744 108.800 -0.020 0.000 2.168 331 G HA2 -0.359 3.601 3.960 0.001 0.000 0.263 331 G HA3 -0.359 3.601 3.960 0.001 0.000 0.263 331 G C 0.130 175.002 174.900 -0.046 0.000 0.977 331 G CA 0.497 45.581 45.100 -0.026 0.000 0.659 331 G HN 0.574 nan 8.290 nan 0.000 0.533 332 N N -0.741 117.918 118.700 -0.067 0.000 2.777 332 N HA 0.289 5.030 4.740 0.001 0.000 0.260 332 N C -1.969 173.458 175.510 -0.138 0.000 1.113 332 N CA -0.899 52.095 53.050 -0.094 0.000 0.996 332 N CB 1.516 39.961 38.487 -0.070 0.000 1.584 332 N HN -0.105 nan 8.380 nan 0.000 0.573 333 P HA -0.164 nan 4.420 nan 0.000 0.222 333 P C 0.637 177.870 177.300 -0.111 0.000 1.147 333 P CA 1.058 63.968 63.100 -0.317 0.000 0.790 333 P CB 0.377 31.752 31.700 -0.541 0.000 0.780 334 Q N 0.076 119.797 119.800 -0.131 0.000 2.364 334 Q HA -0.098 4.243 4.340 0.001 0.000 0.207 334 Q C 1.761 177.731 176.000 -0.051 0.000 0.970 334 Q CA 0.948 56.675 55.803 -0.128 0.000 0.888 334 Q CB -0.134 28.497 28.738 -0.178 0.000 0.951 334 Q HN 0.549 nan 8.270 nan 0.000 0.469 335 E N 0.068 120.244 120.200 -0.039 0.000 2.442 335 E HA -0.037 4.314 4.350 0.001 0.000 0.195 335 E C 2.026 178.638 176.600 0.021 0.000 1.030 335 E CA 0.106 56.500 56.400 -0.010 0.000 0.869 335 E CB 0.298 29.989 29.700 -0.016 0.000 0.857 335 E HN 0.088 nan 8.360 nan 0.000 0.505 336 V N 1.184 121.121 119.914 0.039 0.000 2.282 336 V HA -0.278 3.843 4.120 0.001 0.000 0.249 336 V C 2.408 178.554 176.094 0.088 0.000 1.057 336 V CA 2.233 64.582 62.300 0.082 0.000 1.032 336 V CB -1.079 30.834 31.823 0.149 0.000 0.645 336 V HN 0.387 nan 8.190 nan 0.000 0.447 337 G N 0.283 109.140 108.800 0.095 0.000 2.433 337 G HA2 -0.174 3.786 3.960 0.001 0.000 0.216 337 G HA3 -0.174 3.786 3.960 0.001 0.000 0.216 337 G C -0.187 174.753 174.900 0.067 0.000 1.186 337 G CA 1.114 46.269 45.100 0.092 0.000 0.779 337 G HN 0.519 nan 8.290 nan 0.000 0.543 338 P HA -0.052 nan 4.420 nan 0.000 0.216 338 P C 2.033 179.357 177.300 0.042 0.000 1.150 338 P CA 0.517 63.641 63.100 0.039 0.000 0.837 338 P CB -0.052 31.663 31.700 0.025 0.000 0.786 339 L N -1.249 119.999 121.223 0.043 0.000 2.005 339 L HA -0.148 4.193 4.340 0.001 0.000 0.207 339 L C 2.273 179.174 176.870 0.053 0.000 1.072 339 L CA 1.580 56.446 54.840 0.043 0.000 0.744 339 L CB -0.946 41.138 42.059 0.041 0.000 0.895 339 L HN -0.136 nan 8.230 nan 0.000 0.433 340 L N -0.210 121.049 121.223 0.059 0.000 2.013 340 L HA -0.292 4.049 4.340 0.001 0.000 0.212 340 L C 2.451 179.360 176.870 0.066 0.000 1.073 340 L CA 1.597 56.474 54.840 0.062 0.000 0.753 340 L CB -0.862 41.240 42.059 0.071 0.000 0.890 340 L HN 0.430 nan 8.230 nan 0.000 0.432 341 N N -0.678 118.061 118.700 0.065 0.000 2.069 341 N HA -0.167 4.574 4.740 0.001 0.000 0.191 341 N C 1.777 177.325 175.510 0.063 0.000 1.031 341 N CA 2.057 55.146 53.050 0.064 0.000 0.852 341 N CB -0.424 38.096 38.487 0.055 0.000 1.018 341 N HN 0.324 nan 8.380 nan 0.000 0.423 342 T N 1.822 116.409 114.554 0.055 0.000 2.699 342 T HA -0.139 4.212 4.350 0.001 0.000 0.268 342 T C 1.952 176.692 174.700 0.067 0.000 1.036 342 T CA 1.014 63.144 62.100 0.050 0.000 1.147 342 T CB -0.140 68.753 68.868 0.041 0.000 0.862 342 T HN 0.241 nan 8.240 nan 0.000 0.446 343 M N 0.473 120.122 119.600 0.081 0.000 2.213 343 M HA -0.012 4.469 4.480 0.001 0.000 0.263 343 M C 2.044 178.460 176.300 0.193 0.000 1.062 343 M CA 1.529 56.900 55.300 0.119 0.000 1.105 343 M CB -0.116 32.543 32.600 0.100 0.000 1.385 343 M HN 0.454 nan 8.290 nan 0.000 0.417 344 I N -2.995 117.674 120.570 0.164 0.000 3.339 344 I HA 0.157 4.328 4.170 0.001 0.000 0.285 344 I C 0.335 176.535 176.117 0.138 0.000 1.201 344 I CA -0.133 61.302 61.300 0.224 0.000 1.434 344 I CB -0.148 37.958 38.000 0.177 0.000 1.152 344 I HN -0.189 nan 8.210 nan 0.000 0.443 345 K N 2.697 123.149 120.400 0.087 0.000 2.437 345 K HA 0.191 4.512 4.320 0.001 0.000 0.277 345 K C 1.168 177.787 176.600 0.032 0.000 1.073 345 K CA 1.301 57.620 56.287 0.055 0.000 1.105 345 K CB -0.105 32.420 32.500 0.042 0.000 0.881 345 K HN 0.591 nan 8.250 nan 0.000 0.475 346 G N 3.046 111.859 108.800 0.021 0.000 2.166 346 G HA2 -0.331 3.630 3.960 0.001 0.000 0.260 346 G HA3 -0.331 3.630 3.960 0.001 0.000 0.260 346 G C 0.735 175.610 174.900 -0.041 0.000 0.986 346 G CA 0.670 45.767 45.100 -0.005 0.000 0.683 346 G HN 0.700 nan 8.290 nan 0.000 0.527 347 R N -2.478 117.990 120.500 -0.053 0.000 2.428 347 R HA 0.264 4.605 4.340 0.001 0.000 0.193 347 R C 1.252 177.343 176.300 -0.348 0.000 0.852 347 R CA 0.761 56.736 56.100 -0.207 0.000 1.055 347 R CB 0.367 30.546 30.300 -0.201 0.000 1.343 347 R HN 0.419 nan 8.270 nan 0.000 0.655 348 Y N 0.806 121.111 120.300 0.009 0.000 2.499 348 Y HA 0.178 4.729 4.550 0.001 0.000 0.253 348 Y C 0.413 176.319 175.900 0.011 0.000 1.105 348 Y CA -0.927 57.177 58.100 0.008 0.000 1.240 348 Y CB 0.479 38.943 38.460 0.008 0.000 1.289 348 Y HN 0.089 nan 8.280 nan 0.000 0.534 349 N N 0.000 118.785 118.700 0.142 0.000 1.763 349 N HA 0.000 4.741 4.740 0.001 0.000 0.220 349 N CA 0.000 53.107 53.050 0.096 0.000 0.885 349 N CB 0.000 38.538 38.487 0.086 0.000 1.341 349 N HN 0.000 nan 8.380 nan 0.000 0.667