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 3d8c_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 HYGEQQNFFA 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 0.000 176.095 176.094 0.001 0.000 1.182 9 V CA 0.000 62.303 62.300 0.006 0.000 1.235 9 V CB 0.000 31.824 31.823 0.001 0.000 1.184 10 A N 1.276 124.096 122.820 -0.001 0.000 3.168 10 A HA 0.573 4.893 4.320 0.001 0.000 0.260 10 A C 1.297 178.890 177.584 0.015 0.000 1.598 10 A CA 0.606 52.641 52.037 -0.003 0.000 1.285 10 A CB -0.549 18.447 19.000 -0.005 0.000 1.149 10 A HN 1.145 nan 8.150 nan 0.000 0.630 11 S N -0.431 115.284 115.700 0.025 0.000 2.607 11 S HA 0.361 4.831 4.470 0.001 0.000 0.224 11 S C 1.406 176.046 174.600 0.067 0.000 0.969 11 S CA 0.611 58.837 58.200 0.043 0.000 0.927 11 S CB -0.602 62.625 63.200 0.045 0.000 0.772 11 S HN 1.989 nan 8.310 nan 0.000 0.533 12 G N 1.905 110.742 108.800 0.063 0.000 2.591 12 G HA2 -0.361 3.599 3.960 0.001 0.000 0.298 12 G HA3 -0.361 3.599 3.960 0.001 0.000 0.298 12 G C 0.934 175.906 174.900 0.119 0.000 1.195 12 G CA 0.306 45.459 45.100 0.088 0.000 0.989 12 G HN 0.593 nan 8.290 nan 0.000 0.551 13 S N 1.849 117.643 115.700 0.157 0.000 2.515 13 S HA 0.362 4.833 4.470 0.001 0.000 0.231 13 S C 1.575 176.328 174.600 0.255 0.000 0.987 13 S CA 1.682 60.007 58.200 0.209 0.000 0.936 13 S CB -0.815 62.517 63.200 0.220 0.000 0.766 13 S HN 2.458 nan 8.310 nan 0.000 0.528 14 G N 1.641 110.561 108.800 0.201 0.000 2.725 14 G HA2 -0.244 3.717 3.960 0.001 0.000 0.220 14 G HA3 -0.244 3.717 3.960 0.001 0.000 0.220 14 G C -0.526 174.450 174.900 0.126 0.000 1.357 14 G CA -0.436 44.750 45.100 0.144 0.000 0.866 14 G HN 0.370 nan 8.290 nan 0.000 0.548 15 E N 0.965 121.189 120.200 0.039 0.000 2.415 15 E HA 0.299 4.649 4.350 0.001 0.000 0.260 15 E C -1.763 174.742 176.600 -0.158 0.000 1.016 15 E CA -1.048 55.319 56.400 -0.055 0.000 0.924 15 E CB 0.128 29.797 29.700 -0.051 0.000 0.961 15 E HN 0.234 nan 8.360 nan 0.000 0.459 16 P HA -0.054 nan 4.420 nan 0.000 0.261 16 P C -0.694 176.326 177.300 -0.468 0.000 1.183 16 P CA 0.506 63.071 63.100 -0.892 0.000 0.761 16 P CB 0.359 31.311 31.700 -1.246 0.000 0.785 17 R N 2.409 122.726 120.500 -0.304 0.000 2.694 17 R HA 0.145 4.486 4.340 0.001 0.000 0.268 17 R C 0.462 176.670 176.300 -0.154 0.000 1.061 17 R CA -0.140 55.886 56.100 -0.123 0.000 1.133 17 R CB 0.378 30.698 30.300 0.033 0.000 1.020 17 R HN 0.450 nan 8.270 nan 0.000 0.475 18 E N 2.385 122.533 120.200 -0.086 0.000 2.174 18 E HA 0.081 4.432 4.350 0.001 0.000 0.282 18 E C -0.545 176.040 176.600 -0.024 0.000 0.992 18 E CA -0.294 56.062 56.400 -0.072 0.000 0.803 18 E CB 1.372 31.036 29.700 -0.060 0.000 1.090 18 E HN 0.414 nan 8.360 nan 0.000 0.396 19 E N 1.140 121.331 120.200 -0.013 0.000 2.360 19 E HA 0.284 4.635 4.350 0.001 0.000 0.269 19 E C -0.094 176.513 176.600 0.011 0.000 1.022 19 E CA -0.382 56.032 56.400 0.023 0.000 0.887 19 E CB 0.951 30.677 29.700 0.042 0.000 0.990 19 E HN 0.489 nan 8.360 nan 0.000 0.426 20 A N 2.279 125.109 122.820 0.016 0.000 2.547 20 A HA 0.317 4.637 4.320 0.001 0.000 0.233 20 A C 1.261 178.849 177.584 0.006 0.000 1.067 20 A CA 0.697 52.738 52.037 0.007 0.000 0.763 20 A CB -0.321 18.683 19.000 0.007 0.000 1.007 20 A HN 0.902 nan 8.150 nan 0.000 0.506 21 G N 0.011 108.812 108.800 0.000 0.000 2.147 21 G HA2 0.170 4.131 3.960 0.001 0.000 0.244 21 G HA3 0.170 4.131 3.960 0.001 0.000 0.244 21 G C 1.006 175.905 174.900 -0.002 0.000 1.005 21 G CA 1.005 46.105 45.100 0.000 0.000 0.713 21 G HN 2.693 nan 8.290 nan 0.000 0.515 22 A N -1.946 120.870 122.820 -0.007 0.000 2.745 22 A HA -0.206 4.115 4.320 0.001 0.000 0.296 22 A C 1.289 178.866 177.584 -0.011 0.000 1.500 22 A CA 1.666 53.695 52.037 -0.012 0.000 0.766 22 A CB -1.666 17.326 19.000 -0.012 0.000 1.030 22 A HN 1.437 nan 8.150 nan 0.000 0.489 23 L N -0.367 120.853 121.223 -0.006 0.000 2.715 23 L HA 0.419 4.760 4.340 0.001 0.000 0.238 23 L C 1.453 178.315 176.870 -0.012 0.000 1.212 23 L CA 0.497 55.336 54.840 -0.002 0.000 1.017 23 L CB -0.850 41.217 42.059 0.013 0.000 1.269 23 L HN 1.419 nan 8.230 nan 0.000 0.452 24 G N 1.194 109.977 108.800 -0.028 0.000 2.829 24 G HA2 -0.197 3.764 3.960 0.001 0.000 0.628 24 G HA3 -0.197 3.764 3.960 0.001 0.000 0.628 24 G C -2.772 172.082 174.900 -0.076 0.000 1.412 24 G CA -1.012 44.059 45.100 -0.048 0.000 0.864 24 G HN 0.124 nan 8.290 nan 0.000 0.544 25 P HA 0.416 nan 4.420 nan 0.000 0.271 25 P C 0.972 178.137 177.300 -0.225 0.000 1.216 25 P CA 0.679 63.653 63.100 -0.210 0.000 0.776 25 P CB 1.157 32.695 31.700 -0.269 0.000 0.881 26 A N 4.404 127.054 122.820 -0.283 0.000 1.940 26 A HA -0.053 4.268 4.320 0.001 0.000 0.219 26 A C 0.846 178.224 177.584 -0.344 0.000 1.176 26 A CA 1.166 53.038 52.037 -0.276 0.000 0.631 26 A CB -0.736 18.167 19.000 -0.162 0.000 0.814 26 A HN 0.793 nan 8.150 nan 0.000 0.446 27 W N -1.838 119.261 121.300 -0.335 0.000 2.959 27 W HA 0.568 5.228 4.660 0.001 0.000 0.358 27 W C -2.008 174.432 176.519 -0.133 0.000 1.228 27 W CA -0.396 56.791 57.345 -0.262 0.000 1.183 27 W CB 0.075 29.339 29.460 -0.327 0.000 1.467 27 W HN 0.237 nan 8.180 nan 0.000 0.578 28 D N -0.962 119.559 120.400 0.200 0.000 2.601 28 D HA 0.189 4.830 4.640 0.001 0.000 0.230 28 D C 0.873 177.354 176.300 0.302 0.000 1.106 28 D CA -0.264 53.786 54.000 0.083 0.000 0.873 28 D CB 2.828 43.633 40.800 0.008 0.000 1.515 28 D HN 0.305 nan 8.370 nan 0.000 0.468 29 E N 0.447 120.782 120.200 0.226 0.000 2.147 29 E HA -0.318 4.033 4.350 0.001 0.000 0.199 29 E C 1.765 178.454 176.600 0.147 0.000 1.005 29 E CA 1.901 58.446 56.400 0.242 0.000 0.810 29 E CB -1.497 28.285 29.700 0.137 0.000 0.736 29 E HN 0.626 nan 8.360 nan 0.000 0.460 30 S N 0.209 115.968 115.700 0.098 0.000 2.537 30 S HA -0.198 4.272 4.470 0.001 0.000 0.240 30 S C 1.948 176.583 174.600 0.059 0.000 0.981 30 S CA 1.346 59.581 58.200 0.057 0.000 0.948 30 S CB -0.532 62.692 63.200 0.039 0.000 0.759 30 S HN 0.649 nan 8.310 nan 0.000 0.531 31 Q N 0.086 119.945 119.800 0.099 0.000 2.360 31 Q HA 0.356 4.696 4.340 0.001 0.000 0.202 31 Q C -0.254 175.772 176.000 0.043 0.000 0.915 31 Q CA 0.086 55.935 55.803 0.076 0.000 0.943 31 Q CB 0.165 28.969 28.738 0.110 0.000 1.064 31 Q HN 0.577 nan 8.270 nan 0.000 0.511 32 L N 1.271 122.518 121.223 0.041 0.000 2.307 32 L HA 0.395 4.736 4.340 0.001 0.000 0.282 32 L C 0.208 177.052 176.870 -0.042 0.000 1.051 32 L CA -0.681 54.165 54.840 0.010 0.000 0.804 32 L CB 1.179 43.250 42.059 0.021 0.000 1.197 32 L HN -0.011 nan 8.230 nan 0.000 0.431 33 R N 0.949 121.401 120.500 -0.080 0.000 2.707 33 R HA 0.272 4.613 4.340 0.001 0.000 0.270 33 R C -0.335 175.674 176.300 -0.485 0.000 1.083 33 R CA -0.252 55.695 56.100 -0.255 0.000 1.182 33 R CB 0.668 30.819 30.300 -0.248 0.000 1.084 33 R HN 0.548 nan 8.270 nan 0.000 0.528 34 S N 0.924 116.311 115.700 -0.523 0.000 2.462 34 S HA 0.434 4.905 4.470 0.001 0.000 0.294 34 S C -1.265 172.973 174.600 -0.603 0.000 1.144 34 S CA -0.539 57.390 58.200 -0.451 0.000 1.088 34 S CB 0.551 63.629 63.200 -0.205 0.000 1.009 34 S HN 0.281 nan 8.310 nan 0.000 0.484 35 Y N 0.387 120.588 120.300 -0.164 0.000 2.602 35 Y HA 0.336 4.886 4.550 0.001 0.000 0.342 35 Y C 1.408 177.109 175.900 -0.331 0.000 1.029 35 Y CA -1.478 56.454 58.100 -0.280 0.000 1.080 35 Y CB 1.203 39.271 38.460 -0.653 0.000 1.284 35 Y HN 0.639 nan 8.280 nan 0.000 0.485 36 S N 0.005 115.710 115.700 0.008 0.000 2.603 36 S HA 0.107 4.577 4.470 0.001 0.000 0.220 36 S C -0.122 174.472 174.600 -0.010 0.000 0.967 36 S CA -0.021 58.211 58.200 0.054 0.000 0.920 36 S CB -1.086 62.277 63.200 0.271 0.000 0.773 36 S HN 0.406 nan 8.310 nan 0.000 0.529 37 F N 0.642 120.595 119.950 0.005 0.000 2.575 37 F HA 0.918 5.445 4.527 0.001 0.000 0.330 37 F C -2.820 172.975 175.800 -0.008 0.000 1.056 37 F CA -3.080 54.871 58.000 -0.081 0.000 0.964 37 F CB 0.013 38.872 39.000 -0.234 0.000 1.258 37 F HN -0.213 nan 8.300 nan 0.000 0.484 38 P HA 0.470 nan 4.420 nan 0.000 0.281 38 P C -1.257 176.162 177.300 0.199 0.000 1.264 38 P CA -0.348 62.818 63.100 0.109 0.000 0.824 38 P CB 1.917 33.646 31.700 0.048 0.000 1.092 39 T N -2.667 111.944 114.554 0.095 0.000 2.932 39 T HA 0.598 4.949 4.350 0.001 0.000 0.318 39 T C -0.280 174.406 174.700 -0.022 0.000 1.265 39 T CA -0.927 61.206 62.100 0.054 0.000 1.036 39 T CB 1.376 70.320 68.868 0.127 0.000 1.209 39 T HN 0.593 nan 8.240 nan 0.000 0.484 40 R N 0.688 121.114 120.500 -0.123 0.000 2.668 40 R HA 0.874 5.215 4.340 0.001 0.000 0.279 40 R C -3.085 173.207 176.300 -0.012 0.000 0.976 40 R CA -1.948 54.090 56.100 -0.103 0.000 0.978 40 R CB -0.051 30.118 30.300 -0.219 0.000 1.133 40 R HN 0.825 nan 8.270 nan 0.000 0.484 41 P HA 0.239 nan 4.420 nan 0.000 0.275 41 P C -0.350 177.047 177.300 0.163 0.000 1.227 41 P CA -0.392 62.774 63.100 0.110 0.000 0.781 41 P CB 0.637 32.398 31.700 0.101 0.000 0.906 42 I N 4.642 125.315 120.570 0.172 0.000 2.519 42 I HA 0.164 4.334 4.170 0.001 0.000 0.287 42 I C -1.796 174.393 176.117 0.120 0.000 1.047 42 I CA -2.283 59.117 61.300 0.167 0.000 1.381 42 I CB 0.413 38.479 38.000 0.111 0.000 1.417 42 I HN 0.177 nan 8.210 nan 0.000 0.540 43 P HA 0.159 nan 4.420 nan 0.000 0.267 43 P C -0.989 176.353 177.300 0.071 0.000 1.205 43 P CA -0.089 63.061 63.100 0.083 0.000 0.765 43 P CB 0.384 32.129 31.700 0.074 0.000 0.828 44 R N 3.265 123.804 120.500 0.065 0.000 2.246 44 R HA 0.566 4.907 4.340 0.001 0.000 0.332 44 R C -0.335 175.986 176.300 0.034 0.000 0.974 44 R CA -0.441 55.691 56.100 0.054 0.000 0.837 44 R CB 0.495 30.834 30.300 0.065 0.000 1.145 44 R HN 0.495 nan 8.270 nan 0.000 0.467 45 L N 0.146 121.380 121.223 0.020 0.000 2.322 45 L HA 0.484 4.824 4.340 0.001 0.000 0.252 45 L C -0.114 176.741 176.870 -0.026 0.000 1.055 45 L CA -1.008 53.835 54.840 0.004 0.000 0.849 45 L CB 2.084 44.152 42.059 0.015 0.000 1.446 45 L HN 0.402 nan 8.230 nan 0.000 0.416 46 S N -0.141 115.538 115.700 -0.034 0.000 2.554 46 S HA 0.070 4.540 4.470 0.001 0.000 0.278 46 S C 0.636 175.197 174.600 -0.064 0.000 1.242 46 S CA -0.390 57.770 58.200 -0.066 0.000 1.051 46 S CB 1.296 64.461 63.200 -0.058 0.000 0.986 46 S HN 0.698 nan 8.310 nan 0.000 0.502 47 Q N 3.115 122.843 119.800 -0.120 0.000 2.297 47 Q HA -0.114 4.227 4.340 0.001 0.000 0.208 47 Q C 1.443 177.437 176.000 -0.010 0.000 0.981 47 Q CA 2.295 58.044 55.803 -0.089 0.000 0.876 47 Q CB -0.540 28.021 28.738 -0.295 0.000 0.921 47 Q HN 0.808 nan 8.270 nan 0.000 0.446 48 S N -0.581 115.096 115.700 -0.037 0.000 2.528 48 S HA 0.010 4.480 4.470 0.001 0.000 0.219 48 S C 0.563 175.156 174.600 -0.011 0.000 0.985 48 S CA -0.077 58.112 58.200 -0.018 0.000 0.914 48 S CB 0.040 63.220 63.200 -0.033 0.000 0.776 48 S HN 0.258 nan 8.310 nan 0.000 0.526 49 D N 3.311 123.704 120.400 -0.011 0.000 2.401 49 D HA 0.195 4.835 4.640 0.001 0.000 0.254 49 D C -1.722 174.579 176.300 0.002 0.000 1.192 49 D CA -1.839 52.158 54.000 -0.004 0.000 0.885 49 D CB 1.479 42.278 40.800 -0.002 0.000 1.147 49 D HN 0.029 nan 8.370 nan 0.000 0.478 50 P HA -0.092 nan 4.420 nan 0.000 0.218 50 P C 1.146 178.449 177.300 0.005 0.000 1.148 50 P CA 1.051 64.150 63.100 -0.001 0.000 0.822 50 P CB 0.291 31.990 31.700 -0.002 0.000 0.784 51 R N -0.528 119.979 120.500 0.012 0.000 2.092 51 R HA -0.024 4.317 4.340 0.001 0.000 0.231 51 R C 2.273 178.588 176.300 0.025 0.000 1.119 51 R CA 1.418 57.531 56.100 0.020 0.000 0.970 51 R CB -0.961 29.354 30.300 0.025 0.000 0.864 51 R HN 0.157 nan 8.270 nan 0.000 0.440 52 A N 1.003 123.838 122.820 0.025 0.000 1.898 52 A HA -0.203 4.117 4.320 0.001 0.000 0.216 52 A C 2.013 179.614 177.584 0.027 0.000 1.181 52 A CA 1.500 53.559 52.037 0.037 0.000 0.620 52 A CB -0.307 18.718 19.000 0.041 0.000 0.819 52 A HN 0.232 nan 8.150 nan 0.000 0.442 53 E N -0.001 120.204 120.200 0.008 0.000 2.110 53 E HA -0.208 4.143 4.350 0.001 0.000 0.193 53 E C 1.972 178.553 176.600 -0.033 0.000 0.988 53 E CA 1.550 57.934 56.400 -0.026 0.000 0.804 53 E CB -0.197 29.482 29.700 -0.035 0.000 0.745 53 E HN 0.743 nan 8.360 nan 0.000 0.458 54 E N -0.119 120.076 120.200 -0.008 0.000 2.077 54 E HA -0.195 4.155 4.350 0.001 0.000 0.193 54 E C 2.037 178.648 176.600 0.019 0.000 0.989 54 E CA 1.078 57.480 56.400 0.003 0.000 0.800 54 E CB -0.134 29.575 29.700 0.014 0.000 0.746 54 E HN 0.324 nan 8.360 nan 0.000 0.452 55 L N 0.601 121.841 121.223 0.029 0.000 2.027 55 L HA -0.167 4.173 4.340 0.001 0.000 0.206 55 L C 2.608 179.517 176.870 0.066 0.000 1.074 55 L CA 0.966 55.836 54.840 0.050 0.000 0.745 55 L CB -0.333 41.759 42.059 0.056 0.000 0.898 55 L HN 0.257 nan 8.230 nan 0.000 0.433 56 I N -0.734 119.840 120.570 0.008 0.000 2.226 56 I HA -0.245 3.926 4.170 0.001 0.000 0.245 56 I C 2.672 178.751 176.117 -0.064 0.000 1.100 56 I CA 0.975 62.196 61.300 -0.131 0.000 1.374 56 I CB -0.320 37.487 38.000 -0.323 0.000 1.057 56 I HN 0.289 nan 8.210 nan 0.000 0.413 57 E N 1.166 121.334 120.200 -0.054 0.000 2.077 57 E HA -0.174 4.177 4.350 0.001 0.000 0.193 57 E C 1.295 177.925 176.600 0.050 0.000 0.989 57 E CA 1.091 57.475 56.400 -0.027 0.000 0.800 57 E CB -0.209 29.469 29.700 -0.036 0.000 0.746 57 E HN 0.462 nan 8.360 nan 0.000 0.452 58 N N 1.421 120.163 118.700 0.069 0.000 2.362 58 N HA -0.030 4.711 4.740 0.001 0.000 0.204 58 N C -0.586 175.013 175.510 0.148 0.000 1.166 58 N CA 0.121 53.233 53.050 0.102 0.000 0.831 58 N CB 0.158 38.700 38.487 0.092 0.000 1.008 58 N HN 0.191 nan 8.380 nan 0.000 0.472 59 E N 0.358 120.667 120.200 0.182 0.000 2.210 59 E HA -0.226 4.125 4.350 0.001 0.000 0.201 59 E C -0.897 175.737 176.600 0.057 0.000 1.339 59 E CA 0.709 57.245 56.400 0.227 0.000 0.699 59 E CB -1.184 28.645 29.700 0.215 0.000 1.126 59 E HN 0.490 nan 8.360 nan 0.000 0.355 60 E N 0.403 120.600 120.200 -0.004 0.000 2.266 60 E HA 0.337 4.687 4.350 0.001 0.000 0.268 60 E C -2.400 173.966 176.600 -0.390 0.000 0.879 60 E CA -2.320 53.893 56.400 -0.312 0.000 0.762 60 E CB 1.808 31.463 29.700 -0.075 0.000 1.199 60 E HN -0.033 nan 8.360 nan 0.000 0.422 61 P HA 0.026 nan 4.420 nan 0.000 0.269 61 P C -0.902 176.310 177.300 -0.145 0.000 1.209 61 P CA -0.052 62.738 63.100 -0.516 0.000 0.776 61 P CB 1.019 32.330 31.700 -0.649 0.000 0.876 62 V N 2.921 122.843 119.914 0.014 0.000 3.000 62 V HA 0.224 4.345 4.120 0.001 0.000 0.300 62 V C -1.196 174.963 176.094 0.108 0.000 1.251 62 V CA -0.796 61.549 62.300 0.076 0.000 0.972 62 V CB 2.606 34.497 31.823 0.114 0.000 1.065 62 V HN 0.200 nan 8.190 nan 0.000 0.431 63 V N 7.325 127.287 119.914 0.080 0.000 2.350 63 V HA 0.470 4.591 4.120 0.001 0.000 0.276 63 V C 0.033 176.152 176.094 0.042 0.000 1.028 63 V CA -0.406 61.940 62.300 0.076 0.000 0.860 63 V CB 1.312 33.178 31.823 0.070 0.000 0.990 63 V HN 0.685 nan 8.190 nan 0.000 0.453 64 L N 5.067 126.296 121.223 0.010 0.000 2.265 64 L HA 0.358 4.698 4.340 0.001 0.000 0.288 64 L C 1.456 178.244 176.870 -0.136 0.000 1.058 64 L CA -0.201 54.585 54.840 -0.090 0.000 0.809 64 L CB 1.531 43.470 42.059 -0.200 0.000 1.179 64 L HN 0.826 nan 8.230 nan 0.000 0.429 65 T N -3.157 111.323 114.554 -0.123 0.000 3.065 65 T HA 0.020 4.370 4.350 0.001 0.000 0.252 65 T C 0.456 175.056 174.700 -0.167 0.000 1.099 65 T CA 0.264 62.295 62.100 -0.114 0.000 1.063 65 T CB -0.108 68.724 68.868 -0.060 0.000 0.948 65 T HN 0.669 nan 8.240 nan 0.000 0.506 66 D N 1.033 121.294 120.400 -0.232 0.000 2.952 66 D HA 0.125 4.766 4.640 0.001 0.000 0.373 66 D C 1.170 177.234 176.300 -0.392 0.000 1.360 66 D CA -0.082 53.763 54.000 -0.260 0.000 0.788 66 D CB -0.141 40.544 40.800 -0.193 0.000 1.192 66 D HN 0.344 nan 8.370 nan 0.000 0.462 67 T N -3.525 110.697 114.554 -0.552 0.000 3.014 67 T HA -0.058 4.293 4.350 0.001 0.000 0.263 67 T C 1.028 175.359 174.700 -0.615 0.000 1.078 67 T CA 0.249 61.835 62.100 -0.856 0.000 1.135 67 T CB -0.387 67.654 68.868 -1.378 0.000 0.895 67 T HN 0.150 nan 8.240 nan 0.000 0.480 68 N N 0.190 118.625 118.700 -0.442 0.000 2.741 68 N HA -0.151 4.589 4.740 0.001 0.000 0.251 68 N C 0.731 176.036 175.510 -0.341 0.000 1.112 68 N CA 0.801 53.664 53.050 -0.311 0.000 0.750 68 N CB -1.516 36.789 38.487 -0.303 0.000 1.119 68 N HN 0.389 nan 8.380 nan 0.000 0.561 69 L N 1.259 122.177 121.223 -0.509 0.000 1.997 69 L HA -0.153 4.187 4.340 0.001 0.000 0.216 69 L C 1.748 178.219 176.870 -0.665 0.000 1.074 69 L CA 2.539 57.015 54.840 -0.606 0.000 0.763 69 L CB -0.339 41.275 42.059 -0.742 0.000 0.890 69 L HN 0.278 nan 8.230 nan 0.000 0.434 70 V N -3.709 115.809 119.914 -0.659 0.000 2.887 70 V HA 0.135 4.256 4.120 0.001 0.000 0.370 70 V C 1.534 177.365 176.094 -0.438 0.000 1.322 70 V CA -0.271 61.492 62.300 -0.895 0.000 1.267 70 V CB -1.399 29.817 31.823 -1.011 0.000 1.344 70 V HN 0.485 nan 8.190 nan 0.000 0.573 71 Y N 3.061 123.156 120.300 -0.342 0.000 2.062 71 Y HA -0.140 4.409 4.550 -0.002 0.000 0.276 71 Y C -0.544 175.245 175.900 -0.185 0.000 1.189 71 Y CA 2.804 60.764 58.100 -0.232 0.000 1.130 71 Y CB -1.616 36.742 38.460 -0.171 0.000 0.959 71 Y HN 0.404 nan 8.280 nan 0.000 0.499 72 P HA -0.148 nan 4.420 nan 0.000 0.219 72 P C 1.130 178.171 177.300 -0.431 0.000 1.146 72 P CA 2.360 65.265 63.100 -0.324 0.000 0.808 72 P CB -0.330 31.391 31.700 0.034 0.000 0.779 73 A N -1.063 121.381 122.820 -0.628 0.000 2.169 73 A HA 0.016 4.336 4.320 0.001 0.000 0.212 73 A C 1.916 178.973 177.584 -0.879 0.000 1.153 73 A CA 0.389 51.540 52.037 -1.477 0.000 0.756 73 A CB -1.300 16.579 19.000 -1.869 0.000 0.813 73 A HN 0.119 nan 8.150 nan 0.000 0.471 74 L N -0.154 120.734 121.223 -0.558 0.000 2.349 74 L HA -0.198 4.142 4.340 0.001 0.000 0.220 74 L C 2.385 179.101 176.870 -0.258 0.000 1.130 74 L CA 1.771 56.398 54.840 -0.355 0.000 0.791 74 L CB -0.341 41.539 42.059 -0.298 0.000 0.918 74 L HN 0.627 nan 8.230 nan 0.000 0.444 75 K N -1.833 118.389 120.400 -0.297 0.000 2.379 75 K HA -0.043 4.277 4.320 0.001 0.000 0.194 75 K C 0.105 176.643 176.600 -0.102 0.000 1.031 75 K CA -0.422 55.740 56.287 -0.208 0.000 1.037 75 K CB -0.028 32.304 32.500 -0.280 0.000 0.824 75 K HN -0.051 nan 8.250 nan 0.000 0.516 76 W N 3.885 125.028 121.300 -0.261 0.000 2.209 76 W HA 0.062 4.722 4.660 0.000 0.000 0.344 76 W C 0.291 176.803 176.519 -0.012 0.000 1.285 76 W CA -0.222 57.047 57.345 -0.125 0.000 1.267 76 W CB 0.138 29.611 29.460 0.022 0.000 1.167 76 W HN 0.391 nan 8.180 nan 0.000 0.574 77 D N -1.008 119.574 120.400 0.304 0.000 2.725 77 D HA 0.089 4.729 4.640 0.001 0.000 0.292 77 D C 0.418 176.860 176.300 0.237 0.000 1.288 77 D CA -0.779 53.357 54.000 0.226 0.000 0.784 77 D CB 0.306 41.198 40.800 0.154 0.000 1.308 77 D HN 0.207 nan 8.370 nan 0.000 0.429 78 L N -0.208 121.144 121.223 0.215 0.000 2.013 78 L HA -0.175 4.165 4.340 0.001 0.000 0.212 78 L C 2.425 179.428 176.870 0.223 0.000 1.073 78 L CA 1.952 56.945 54.840 0.255 0.000 0.753 78 L CB -0.371 41.764 42.059 0.127 0.000 0.890 78 L HN 0.621 nan 8.230 nan 0.000 0.432 79 E N -0.266 120.025 120.200 0.152 0.000 2.031 79 E HA -0.287 4.064 4.350 0.001 0.000 0.193 79 E C 2.260 178.919 176.600 0.097 0.000 0.994 79 E CA 1.608 58.076 56.400 0.114 0.000 0.800 79 E CB -0.261 29.497 29.700 0.097 0.000 0.752 79 E HN 0.432 nan 8.360 nan 0.000 0.447 80 Y N 1.363 121.661 120.300 -0.003 0.000 2.128 80 Y HA -0.239 4.312 4.550 0.002 0.000 0.284 80 Y C 2.158 177.949 175.900 -0.181 0.000 1.154 80 Y CA 1.867 59.933 58.100 -0.056 0.000 1.149 80 Y CB -0.283 38.170 38.460 -0.011 0.000 0.976 80 Y HN 0.038 nan 8.280 nan 0.000 0.505 81 L N -0.040 121.106 121.223 -0.128 0.000 2.056 81 L HA -0.253 4.088 4.340 0.001 0.000 0.207 81 L C 2.596 179.049 176.870 -0.695 0.000 1.078 81 L CA 1.823 56.330 54.840 -0.556 0.000 0.749 81 L CB -0.709 40.966 42.059 -0.640 0.000 0.901 81 L HN 0.280 nan 8.230 nan 0.000 0.433 82 Q N -0.014 119.618 119.800 -0.280 0.000 2.439 82 Q HA -0.247 4.093 4.340 0.001 0.000 0.211 82 Q C 1.686 177.619 176.000 -0.112 0.000 0.978 82 Q CA 1.245 57.043 55.803 -0.009 0.000 0.897 82 Q CB 0.245 29.138 28.738 0.258 0.000 0.956 82 Q HN 0.331 nan 8.270 nan 0.000 0.483 83 E N -0.702 119.364 120.200 -0.222 0.000 2.460 83 E HA 0.045 4.395 4.350 0.001 0.000 0.200 83 E C 0.448 176.870 176.600 -0.297 0.000 1.011 83 E CA 0.402 56.672 56.400 -0.217 0.000 0.912 83 E CB 0.577 30.157 29.700 -0.201 0.000 0.953 83 E HN 0.309 nan 8.360 nan 0.000 0.494 84 N N -0.525 117.919 118.700 -0.427 0.000 2.082 84 N HA 0.100 4.841 4.740 0.001 0.000 0.228 84 N C 1.008 176.304 175.510 -0.358 0.000 1.341 84 N CA 0.031 52.838 53.050 -0.405 0.000 0.873 84 N CB 0.565 38.706 38.487 -0.577 0.000 1.137 84 N HN 0.142 nan 8.380 nan 0.000 0.505 85 I N 0.914 121.231 120.570 -0.422 0.000 2.928 85 I HA 0.026 4.196 4.170 0.001 0.000 0.266 85 I C 0.868 176.923 176.117 -0.103 0.000 1.234 85 I CA 0.791 61.883 61.300 -0.347 0.000 1.483 85 I CB 0.098 37.717 38.000 -0.635 0.000 1.097 85 I HN 0.175 nan 8.210 nan 0.000 0.455 86 G N -0.539 108.212 108.800 -0.082 0.000 2.498 86 G HA2 -0.203 3.757 3.960 0.001 0.000 0.651 86 G HA3 -0.203 3.757 3.960 0.001 0.000 0.651 86 G C -0.077 174.886 174.900 0.106 0.000 1.284 86 G CA -0.079 45.030 45.100 0.014 0.000 0.950 86 G HN 0.206 nan 8.290 nan 0.000 0.511 87 N N -0.317 118.447 118.700 0.106 0.000 2.204 87 N HA 0.613 5.354 4.740 0.001 0.000 0.219 87 N C 1.219 176.820 175.510 0.153 0.000 1.151 87 N CA 1.240 54.375 53.050 0.141 0.000 0.867 87 N CB 0.831 nan 38.487 nan 0.000 1.043 87 N HN 1.808 nan 8.380 nan 0.000 0.516 88 G N -0.377 108.516 108.800 0.155 0.000 2.651 88 G HA2 0.399 4.360 3.960 0.001 0.000 0.260 88 G HA3 0.399 4.360 3.960 0.001 0.000 0.260 88 G C -0.838 174.138 174.900 0.126 0.000 1.216 88 G CA -0.074 45.060 45.100 0.057 0.000 0.913 88 G HN 0.445 nan 8.290 nan 0.000 0.535 89 D N -0.906 119.487 120.400 -0.011 0.000 2.255 89 D HA 0.468 5.109 4.640 0.001 0.000 0.249 89 D C -0.696 175.547 176.300 -0.095 0.000 1.078 89 D CA 0.484 54.511 54.000 0.044 0.000 0.896 89 D CB 1.095 41.888 40.800 -0.011 0.000 1.194 89 D HN 0.087 nan 8.370 nan 0.000 0.429 90 F N 0.670 120.599 119.950 -0.034 0.000 2.493 90 F HA 0.305 4.833 4.527 0.001 0.000 0.329 90 F C 0.310 176.041 175.800 -0.116 0.000 1.126 90 F CA -0.990 56.976 58.000 -0.056 0.000 0.937 90 F CB 1.603 40.578 39.000 -0.041 0.000 1.146 90 F HN 0.094 nan 8.300 nan 0.000 0.442 91 S N 2.640 118.338 115.700 -0.004 0.000 2.488 91 S HA 0.434 4.904 4.470 0.001 0.000 0.278 91 S C -0.308 174.207 174.600 -0.142 0.000 1.259 91 S CA -0.501 57.630 58.200 -0.115 0.000 1.061 91 S CB 0.438 63.575 63.200 -0.105 0.000 0.910 91 S HN 0.331 nan 8.310 nan 0.000 0.491 92 V N 4.909 124.690 119.914 -0.221 0.000 2.483 92 V HA 0.339 4.460 4.120 0.001 0.000 0.297 92 V C -1.032 174.970 176.094 -0.154 0.000 1.027 92 V CA -0.807 61.401 62.300 -0.155 0.000 0.855 92 V CB 0.768 32.525 31.823 -0.111 0.000 0.995 92 V HN 0.779 nan 8.190 nan 0.000 0.424 93 Y N 2.233 122.584 120.300 0.084 0.000 2.308 93 Y HA 0.561 5.111 4.550 0.001 0.000 0.329 93 Y C 0.793 176.924 175.900 0.386 0.000 1.111 93 Y CA 0.149 58.383 58.100 0.223 0.000 1.179 93 Y CB 1.869 40.495 38.460 0.278 0.000 1.201 93 Y HN 0.591 nan 8.280 nan 0.000 0.483 94 S N 2.198 118.172 115.700 0.456 0.000 2.500 94 S HA 0.913 5.384 4.470 0.001 0.000 0.301 94 S C -1.036 173.706 174.600 0.238 0.000 1.092 94 S CA -0.324 58.094 58.200 0.363 0.000 1.030 94 S CB 0.693 64.011 63.200 0.197 0.000 1.031 94 S HN 0.860 nan 8.310 nan 0.000 0.483 95 A N 2.258 125.147 122.820 0.115 0.000 2.587 95 A HA 0.676 4.997 4.320 0.001 0.000 0.293 95 A C 0.296 177.837 177.584 -0.073 0.000 1.087 95 A CA -0.235 51.727 52.037 -0.126 0.000 0.692 95 A CB 1.093 19.742 19.000 -0.584 0.000 1.291 95 A HN 1.285 nan 8.150 nan 0.000 0.407 96 S N -0.456 115.199 115.700 -0.075 0.000 2.597 96 S HA 0.354 4.824 4.470 0.001 0.000 0.224 96 S C 0.537 175.122 174.600 -0.026 0.000 0.955 96 S CA 0.629 58.816 58.200 -0.023 0.000 0.933 96 S CB -0.210 62.983 63.200 -0.013 0.000 0.788 96 S HN 1.266 nan 8.310 nan 0.000 0.488 97 T N 1.013 115.507 114.554 -0.101 0.000 2.916 97 T HA 0.353 4.704 4.350 0.001 0.000 0.292 97 T C 0.950 175.594 174.700 -0.093 0.000 1.064 97 T CA -0.598 61.458 62.100 -0.073 0.000 1.011 97 T CB 1.125 69.900 68.868 -0.155 0.000 1.152 97 T HN 0.409 nan 8.240 nan 0.000 0.510 98 H N 1.468 120.549 119.070 0.020 0.000 2.529 98 H HA 0.261 4.818 4.556 0.001 0.000 0.277 98 H C 0.037 175.462 175.328 0.162 0.000 0.999 98 H CA 0.181 56.303 56.048 0.124 0.000 1.256 98 H CB 0.040 29.894 29.762 0.153 0.000 1.402 98 H HN 0.342 nan 8.280 nan 0.000 0.566 99 K N 0.943 121.070 120.400 -0.456 0.000 2.285 99 K HA 0.161 4.482 4.320 0.001 0.000 0.286 99 K C -1.190 175.310 176.600 -0.168 0.000 1.072 99 K CA -0.467 55.687 56.287 -0.222 0.000 0.913 99 K CB 0.597 32.925 32.500 -0.287 0.000 1.067 99 K HN 0.031 nan 8.250 nan 0.000 0.479 100 F N 3.944 123.921 119.950 0.044 0.000 2.387 100 F HA 0.151 4.678 4.527 0.001 0.000 0.332 100 F C 0.083 175.875 175.800 -0.014 0.000 1.174 100 F CA -0.944 57.085 58.000 0.048 0.000 1.257 100 F CB 0.249 39.315 39.000 0.109 0.000 1.569 100 F HN 0.349 nan 8.300 nan 0.000 0.554 101 L N 2.849 124.134 121.223 0.102 0.000 2.513 101 L HA 0.057 4.398 4.340 0.001 0.000 0.272 101 L C -0.411 176.514 176.870 0.092 0.000 1.187 101 L CA -0.051 54.843 54.840 0.091 0.000 0.895 101 L CB -0.187 41.935 42.059 0.104 0.000 1.147 101 L HN 0.398 nan 8.230 nan 0.000 0.483 102 Y N 6.278 126.496 120.300 -0.137 0.000 2.346 102 Y HA 0.434 4.984 4.550 0.001 0.000 0.330 102 Y C -0.757 175.069 175.900 -0.124 0.000 1.178 102 Y CA -0.108 57.834 58.100 -0.264 0.000 1.331 102 Y CB 0.511 38.731 38.460 -0.400 0.000 1.253 102 Y HN 0.613 nan 8.280 nan 0.000 0.529 103 Y N 2.155 121.865 120.300 -0.983 0.000 2.534 103 Y HA 0.411 4.962 4.550 0.001 0.000 0.345 103 Y C -1.586 173.828 175.900 -0.810 0.000 1.031 103 Y CA -1.687 56.010 58.100 -0.671 0.000 1.022 103 Y CB 1.031 39.373 38.460 -0.198 0.000 1.292 103 Y HN 0.496 nan 8.280 nan 0.000 0.459 104 D N 2.493 122.706 120.400 -0.311 0.000 2.347 104 D HA 0.161 4.802 4.640 0.001 0.000 0.235 104 D C 0.396 176.693 176.300 -0.005 0.000 1.149 104 D CA 0.048 53.939 54.000 -0.182 0.000 0.850 104 D CB 1.273 42.022 40.800 -0.086 0.000 1.061 104 D HN 0.887 nan 8.370 nan 0.000 0.487 105 E N 2.193 122.414 120.200 0.035 0.000 2.204 105 E HA -0.159 4.192 4.350 0.001 0.000 0.195 105 E C 1.290 177.926 176.600 0.062 0.000 0.990 105 E CA 0.899 57.372 56.400 0.122 0.000 0.821 105 E CB 0.349 30.114 29.700 0.108 0.000 0.750 105 E HN 0.453 nan 8.360 nan 0.000 0.477 106 K N 0.459 120.876 120.400 0.028 0.000 2.362 106 K HA -0.085 4.236 4.320 0.001 0.000 0.200 106 K C 1.451 178.072 176.600 0.035 0.000 1.046 106 K CA 0.773 57.076 56.287 0.027 0.000 0.952 106 K CB 0.117 32.627 32.500 0.016 0.000 0.753 106 K HN -0.005 nan 8.250 nan 0.000 0.466 107 K N -0.023 120.391 120.400 0.023 0.000 2.358 107 K HA 0.194 4.515 4.320 0.001 0.000 0.197 107 K C 1.481 178.111 176.600 0.049 0.000 1.025 107 K CA -0.045 56.263 56.287 0.036 0.000 1.104 107 K CB 0.325 32.810 32.500 -0.025 0.000 0.855 107 K HN 0.075 nan 8.250 nan 0.000 0.531 108 M N 0.349 119.976 119.600 0.046 0.000 2.460 108 M HA -0.078 4.402 4.480 0.001 0.000 0.263 108 M C 2.145 178.502 176.300 0.094 0.000 1.071 108 M CA 1.025 56.370 55.300 0.074 0.000 1.096 108 M CB -0.210 32.441 32.600 0.085 0.000 1.408 108 M HN 0.185 nan 8.290 nan 0.000 0.463 109 A N 0.861 123.727 122.820 0.077 0.000 1.968 109 A HA -0.089 4.231 4.320 0.001 0.000 0.217 109 A C 1.641 179.256 177.584 0.051 0.000 1.169 109 A CA 1.313 53.383 52.037 0.054 0.000 0.638 109 A CB -0.752 18.271 19.000 0.038 0.000 0.812 109 A HN 0.590 nan 8.150 nan 0.000 0.446 110 N N -1.865 116.895 118.700 0.100 0.000 2.461 110 N HA 0.100 4.841 4.740 0.001 0.000 0.188 110 N C -0.997 174.437 175.510 -0.127 0.000 1.134 110 N CA 0.199 53.266 53.050 0.029 0.000 0.878 110 N CB 0.181 38.743 38.487 0.125 0.000 0.972 110 N HN 0.382 nan 8.380 nan 0.000 0.456 111 F N 0.132 120.056 119.950 -0.043 0.000 2.872 111 F HA 0.158 4.686 4.527 0.001 0.000 0.365 111 F C 0.641 176.441 175.800 0.001 0.000 1.296 111 F CA -0.561 57.415 58.000 -0.040 0.000 1.199 111 F CB 0.913 39.810 39.000 -0.171 0.000 1.687 111 F HN -0.230 nan 8.300 nan 0.000 0.604 112 Q N -0.734 119.123 119.800 0.096 0.000 2.437 112 Q HA -0.117 4.224 4.340 0.001 0.000 0.210 112 Q C 1.486 177.535 176.000 0.081 0.000 0.972 112 Q CA 0.997 56.841 55.803 0.069 0.000 0.903 112 Q CB -0.459 28.290 28.738 0.019 0.000 0.967 112 Q HN 0.540 nan 8.270 nan 0.000 0.486 113 N N -0.333 118.445 118.700 0.130 0.000 2.398 113 N HA 0.119 4.859 4.740 0.001 0.000 0.188 113 N C -0.567 175.054 175.510 0.184 0.000 1.122 113 N CA -0.041 53.088 53.050 0.131 0.000 0.866 113 N CB 0.072 38.643 38.487 0.141 0.000 0.970 113 N HN 0.332 nan 8.380 nan 0.000 0.462 114 F N 1.726 121.695 119.950 0.031 0.000 2.424 114 F HA 0.480 5.008 4.527 0.001 0.000 0.356 114 F C 0.240 175.979 175.800 -0.102 0.000 1.110 114 F CA -1.059 56.923 58.000 -0.031 0.000 1.161 114 F CB 0.092 39.004 39.000 -0.147 0.000 1.115 114 F HN -0.220 nan 8.300 nan 0.000 0.507 115 K N 7.034 127.011 120.400 -0.705 0.000 2.404 115 K HA 0.551 4.872 4.320 0.001 0.000 0.257 115 K C -2.892 173.128 176.600 -0.966 0.000 1.026 115 K CA -1.857 54.026 56.287 -0.673 0.000 0.951 115 K CB -0.210 32.101 32.500 -0.316 0.000 1.203 115 K HN 0.524 nan 8.250 nan 0.000 0.446 116 P HA 0.153 nan 4.420 nan 0.000 0.265 116 P C 0.213 177.260 177.300 -0.422 0.000 1.193 116 P CA -0.226 62.313 63.100 -0.935 0.000 0.765 116 P CB 0.829 31.902 31.700 -1.046 0.000 0.823 117 R N 0.751 121.101 120.500 -0.250 0.000 2.310 117 R HA 0.109 4.449 4.340 0.001 0.000 0.202 117 R C 0.353 176.598 176.300 -0.091 0.000 0.933 117 R CA 0.352 56.362 56.100 -0.149 0.000 1.054 117 R CB 0.121 30.346 30.300 -0.123 0.000 0.985 117 R HN 0.577 nan 8.270 nan 0.000 0.489 118 S N 0.007 115.712 115.700 0.008 0.000 2.538 118 S HA 0.434 4.904 4.470 0.001 0.000 0.288 118 S C -0.872 173.900 174.600 0.287 0.000 1.108 118 S CA -1.113 57.173 58.200 0.142 0.000 0.971 118 S CB 2.143 65.470 63.200 0.212 0.000 1.041 118 S HN -0.021 nan 8.310 nan 0.000 0.483 119 N N 1.691 120.537 118.700 0.244 0.000 2.314 119 N HA 0.383 5.123 4.740 0.001 0.000 0.304 119 N C -0.819 174.766 175.510 0.124 0.000 1.073 119 N CA -0.690 52.477 53.050 0.195 0.000 0.822 119 N CB 2.208 40.743 38.487 0.082 0.000 1.280 119 N HN 0.712 nan 8.380 nan 0.000 0.489 120 R N 0.790 121.276 120.500 -0.022 0.000 2.457 120 R HA 0.265 4.606 4.340 0.001 0.000 0.284 120 R C -0.698 175.477 176.300 -0.210 0.000 1.024 120 R CA -0.227 55.635 56.100 -0.398 0.000 1.025 120 R CB 0.924 30.896 30.300 -0.546 0.000 1.063 120 R HN 0.628 nan 8.270 nan 0.000 0.493 121 E N 2.770 122.833 120.200 -0.229 0.000 2.294 121 E HA 0.113 4.464 4.350 0.001 0.000 0.272 121 E C -1.219 175.319 176.600 -0.104 0.000 0.896 121 E CA -0.682 55.650 56.400 -0.113 0.000 0.802 121 E CB 1.234 30.904 29.700 -0.048 0.000 1.267 121 E HN 0.536 nan 8.360 nan 0.000 0.406 122 E N 4.243 124.398 120.200 -0.076 0.000 2.366 122 E HA 0.402 4.752 4.350 0.001 0.000 0.266 122 E C 0.282 176.876 176.600 -0.011 0.000 1.051 122 E CA 0.095 56.469 56.400 -0.043 0.000 0.884 122 E CB 1.178 30.855 29.700 -0.039 0.000 1.006 122 E HN 0.622 nan 8.360 nan 0.000 0.417 123 M N -1.054 118.562 119.600 0.027 0.000 3.069 123 M HA 0.428 4.908 4.480 0.001 0.000 0.274 123 M C -1.277 175.067 176.300 0.074 0.000 1.146 123 M CA -1.183 54.127 55.300 0.017 0.000 0.807 123 M CB 1.414 34.002 32.600 -0.021 0.000 1.621 123 M HN -0.127 nan 8.290 nan 0.000 0.521 124 K N 0.580 120.961 120.400 -0.030 0.000 2.154 124 K HA 0.335 4.655 4.320 0.001 0.000 0.264 124 K C 0.260 176.782 176.600 -0.129 0.000 1.008 124 K CA -0.351 55.933 56.287 -0.004 0.000 0.937 124 K CB 0.841 33.284 32.500 -0.096 0.000 1.002 124 K HN 0.736 nan 8.250 nan 0.000 0.469 125 F N 2.306 122.091 119.950 -0.276 0.000 2.091 125 F HA -0.304 4.223 4.527 0.001 0.000 0.299 125 F C 2.479 178.186 175.800 -0.155 0.000 1.103 125 F CA 2.466 60.225 58.000 -0.401 0.000 1.228 125 F CB -0.275 38.392 39.000 -0.555 0.000 0.984 125 F HN 0.846 nan 8.300 nan 0.000 0.477 126 H N -1.436 117.689 119.070 0.092 0.000 2.456 126 H HA -0.086 4.470 4.556 0.001 0.000 0.296 126 H C 1.791 177.099 175.328 -0.034 0.000 1.079 126 H CA 1.852 57.918 56.048 0.030 0.000 1.322 126 H CB -0.960 28.826 29.762 0.040 0.000 1.388 126 H HN 0.438 nan 8.280 nan 0.000 0.538 127 E N -0.477 119.340 120.200 -0.638 0.000 2.107 127 E HA -0.084 4.267 4.350 0.001 0.000 0.191 127 E C 1.494 177.999 176.600 -0.159 0.000 0.982 127 E CA 0.802 56.983 56.400 -0.366 0.000 0.809 127 E CB -0.164 29.314 29.700 -0.371 0.000 0.756 127 E HN 0.494 nan 8.360 nan 0.000 0.459 128 F N 1.275 121.016 119.950 -0.347 0.000 2.146 128 F HA -0.163 4.364 4.527 0.000 0.000 0.298 128 F C 1.945 177.565 175.800 -0.301 0.000 1.096 128 F CA 0.953 58.749 58.000 -0.340 0.000 1.275 128 F CB -0.381 38.302 39.000 -0.528 0.000 1.008 128 F HN -0.221 nan 8.300 nan 0.000 0.480 129 V N 0.520 120.083 119.914 -0.584 0.000 2.427 129 V HA -0.260 3.860 4.120 0.001 0.000 0.248 129 V C 2.296 178.201 176.094 -0.315 0.000 1.051 129 V CA 2.171 64.153 62.300 -0.531 0.000 1.048 129 V CB -0.821 30.849 31.823 -0.254 0.000 0.666 129 V HN 0.325 nan 8.190 nan 0.000 0.456 130 E N 0.166 120.257 120.200 -0.182 0.000 2.031 130 E HA -0.215 4.136 4.350 0.001 0.000 0.193 130 E C 2.485 179.016 176.600 -0.115 0.000 0.994 130 E CA 1.640 57.983 56.400 -0.095 0.000 0.800 130 E CB -0.204 29.488 29.700 -0.014 0.000 0.752 130 E HN 0.369 nan 8.360 nan 0.000 0.447 131 K N 0.758 121.083 120.400 -0.125 0.000 2.147 131 K HA -0.078 4.242 4.320 0.001 0.000 0.205 131 K C 2.023 178.546 176.600 -0.129 0.000 1.049 131 K CA 0.725 56.960 56.287 -0.086 0.000 0.936 131 K CB -0.577 31.903 32.500 -0.032 0.000 0.722 131 K HN 0.231 nan 8.250 nan 0.000 0.446 132 L N 0.201 121.260 121.223 -0.273 0.000 2.056 132 L HA -0.157 4.183 4.340 0.001 0.000 0.207 132 L C 2.847 179.611 176.870 -0.177 0.000 1.078 132 L CA 1.733 56.395 54.840 -0.297 0.000 0.749 132 L CB -0.243 41.456 42.059 -0.600 0.000 0.901 132 L HN 0.430 nan 8.230 nan 0.000 0.433 133 Q N -0.379 119.322 119.800 -0.164 0.000 2.079 133 Q HA -0.216 4.124 4.340 0.001 0.000 0.200 133 Q C 2.039 178.002 176.000 -0.062 0.000 0.974 133 Q CA 1.797 57.541 55.803 -0.098 0.000 0.840 133 Q CB -0.451 28.238 28.738 -0.082 0.000 0.898 133 Q HN 0.743 nan 8.270 nan 0.000 0.430 134 D N 0.484 120.849 120.400 -0.058 0.000 2.182 134 D HA -0.142 4.498 4.640 0.001 0.000 0.201 134 D C 1.848 178.135 176.300 -0.021 0.000 0.986 134 D CA 1.889 55.870 54.000 -0.032 0.000 0.847 134 D CB -0.974 39.810 40.800 -0.026 0.000 0.942 134 D HN 0.314 nan 8.370 nan 0.000 0.467 135 I N -0.011 120.543 120.570 -0.026 0.000 2.235 135 I HA 0.256 4.426 4.170 0.001 0.000 0.241 135 I C 3.091 179.204 176.117 -0.006 0.000 1.085 135 I CA 2.471 63.766 61.300 -0.008 0.000 1.378 135 I CB -1.696 nan 38.000 nan 0.000 1.076 135 I HN 0.618 nan 8.210 nan 0.000 0.415 136 Q N 0.121 119.911 119.800 -0.017 0.000 2.152 136 Q HA -0.275 4.065 4.340 0.001 0.000 0.206 136 Q C 2.244 178.241 176.000 -0.006 0.000 0.985 136 Q CA 3.823 59.619 55.803 -0.011 0.000 0.863 136 Q CB -1.690 nan 28.738 nan 0.000 0.904 136 Q HN 1.245 nan 8.270 nan 0.000 0.422 137 Q N 1.148 120.942 119.800 -0.010 0.000 2.016 137 Q HA -0.149 4.192 4.340 0.001 0.000 0.200 137 Q C 2.128 178.128 176.000 -0.001 0.000 0.978 137 Q CA 1.844 57.644 55.803 -0.006 0.000 0.833 137 Q CB -0.607 28.126 28.738 -0.009 0.000 0.895 137 Q HN 0.975 nan 8.270 nan 0.000 0.427 138 R N -0.897 119.603 120.500 0.000 0.000 2.339 138 R HA 0.269 4.610 4.340 0.001 0.000 0.199 138 R C 1.493 177.798 176.300 0.008 0.000 1.018 138 R CA 0.661 56.763 56.100 0.004 0.000 1.036 138 R CB -0.421 29.881 30.300 0.005 0.000 0.899 138 R HN 0.804 nan 8.270 nan 0.000 0.473 139 G N 0.478 109.284 108.800 0.008 0.000 2.198 139 G HA2 -0.279 3.681 3.960 0.001 0.000 0.260 139 G HA3 -0.279 3.681 3.960 0.001 0.000 0.260 139 G C 0.406 175.316 174.900 0.017 0.000 1.025 139 G CA 0.040 45.147 45.100 0.013 0.000 0.769 139 G HN 0.725 nan 8.290 nan 0.000 0.507 140 G N -1.299 107.512 108.800 0.019 0.000 2.712 140 G HA2 0.461 4.422 3.960 0.001 0.000 0.258 140 G HA3 0.461 4.422 3.960 0.001 0.000 0.258 140 G C 0.594 175.514 174.900 0.034 0.000 1.241 140 G CA 0.277 45.392 45.100 0.025 0.000 0.923 140 G HN 0.203 nan 8.290 nan 0.000 0.548 141 E N -0.951 119.274 120.200 0.041 0.000 2.601 141 E HA 0.057 4.408 4.350 0.001 0.000 0.219 141 E C 0.614 177.255 176.600 0.068 0.000 0.964 141 E CA -0.024 56.407 56.400 0.052 0.000 1.050 141 E CB 0.598 30.326 29.700 0.047 0.000 1.068 141 E HN 0.818 nan 8.360 nan 0.000 0.496 142 E N 1.005 121.246 120.200 0.068 0.000 2.373 142 E HA 0.275 4.626 4.350 0.001 0.000 0.267 142 E C -0.175 176.505 176.600 0.133 0.000 1.032 142 E CA -0.092 56.361 56.400 0.088 0.000 0.889 142 E CB 0.934 30.681 29.700 0.079 0.000 0.984 142 E HN -0.167 nan 8.360 nan 0.000 0.425 143 R N 2.422 123.039 120.500 0.195 0.000 2.668 143 R HA 0.565 4.906 4.340 0.001 0.000 0.279 143 R C -0.532 176.048 176.300 0.466 0.000 0.976 143 R CA -0.748 55.543 56.100 0.318 0.000 0.978 143 R CB 1.165 31.719 30.300 0.424 0.000 1.133 143 R HN 0.513 nan 8.270 nan 0.000 0.484 144 L N 1.564 123.021 121.223 0.389 0.000 2.354 144 L HA 0.539 4.879 4.340 0.001 0.000 0.264 144 L C -1.373 175.600 176.870 0.172 0.000 1.008 144 L CA -1.077 53.987 54.840 0.373 0.000 0.819 144 L CB 1.672 43.948 42.059 0.363 0.000 1.339 144 L HN 0.503 nan 8.230 nan 0.000 0.420 145 Y N 2.739 122.992 120.300 -0.079 0.000 2.301 145 Y HA 0.383 4.933 4.550 0.001 0.000 0.325 145 Y C -1.095 174.705 175.900 -0.166 0.000 1.103 145 Y CA -1.002 56.910 58.100 -0.314 0.000 1.182 145 Y CB 1.674 39.540 38.460 -0.991 0.000 1.139 145 Y HN 0.424 nan 8.280 nan 0.000 0.443 146 L N 5.978 127.229 121.223 0.047 0.000 2.331 146 L HA 0.481 4.821 4.340 0.001 0.000 0.278 146 L C -0.863 176.024 176.870 0.030 0.000 1.106 146 L CA 0.132 54.855 54.840 -0.195 0.000 0.824 146 L CB 0.542 42.132 42.059 -0.781 0.000 1.142 146 L HN 0.693 nan 8.230 nan 0.000 0.443 147 Q N 5.017 124.848 119.800 0.053 0.000 2.589 147 Q HA 0.304 4.645 4.340 0.001 0.000 0.245 147 Q C -1.505 174.550 176.000 0.092 0.000 0.931 147 Q CA -0.502 55.330 55.803 0.048 0.000 0.730 147 Q CB 1.917 30.636 28.738 -0.031 0.000 1.315 147 Q HN 0.506 nan 8.270 nan 0.000 0.469 148 Q N 0.963 120.817 119.800 0.090 0.000 2.356 148 Q HA 0.413 4.753 4.340 0.001 0.000 0.270 148 Q C -1.061 174.944 176.000 0.008 0.000 1.058 148 Q CA -0.284 55.535 55.803 0.027 0.000 0.802 148 Q CB 2.089 30.819 28.738 -0.014 0.000 1.303 148 Q HN 0.373 nan 8.270 nan 0.000 0.444 149 T N 4.035 118.572 114.554 -0.027 0.000 2.901 149 T HA 0.300 4.650 4.350 0.001 0.000 0.301 149 T C -0.032 174.620 174.700 -0.081 0.000 1.012 149 T CA -0.257 61.833 62.100 -0.016 0.000 1.135 149 T CB 0.110 68.976 68.868 -0.003 0.000 0.936 149 T HN 0.492 nan 8.240 nan 0.000 0.539 150 L N 5.944 127.135 121.223 -0.053 0.000 2.456 150 L HA 0.224 4.564 4.340 0.001 0.000 0.277 150 L C 1.257 178.023 176.870 -0.175 0.000 1.124 150 L CA -0.256 54.518 54.840 -0.109 0.000 0.880 150 L CB -0.442 41.568 42.059 -0.082 0.000 1.192 150 L HN 0.754 nan 8.230 nan 0.000 0.463 151 N N 1.018 119.600 118.700 -0.197 0.000 2.879 151 N HA 0.267 5.007 4.740 0.001 0.000 0.329 151 N C 0.477 175.873 175.510 -0.190 0.000 1.337 151 N CA -0.114 52.826 53.050 -0.183 0.000 0.844 151 N CB 0.552 38.939 38.487 -0.167 0.000 1.236 151 N HN 0.364 nan 8.380 nan 0.000 0.601 152 D N -1.067 119.242 120.400 -0.152 0.000 2.363 152 D HA -0.040 4.600 4.640 0.001 0.000 0.226 152 D C 1.525 177.757 176.300 -0.113 0.000 1.020 152 D CA 1.085 55.006 54.000 -0.132 0.000 0.892 152 D CB -0.771 39.968 40.800 -0.102 0.000 0.900 152 D HN 0.662 nan 8.370 nan 0.000 0.531 153 T N -1.864 112.620 114.554 -0.117 0.000 3.144 153 T HA 0.301 4.651 4.350 0.001 0.000 0.249 153 T C 1.026 175.679 174.700 -0.077 0.000 1.089 153 T CA 0.439 62.486 62.100 -0.088 0.000 0.989 153 T CB -0.936 67.881 68.868 -0.085 0.000 0.992 153 T HN 0.556 nan 8.240 nan 0.000 0.540 154 V N -0.234 119.618 119.914 -0.102 0.000 2.775 154 V HA 0.760 4.880 4.120 0.001 0.000 0.299 154 V C 1.092 177.130 176.094 -0.094 0.000 1.062 154 V CA -1.029 61.213 62.300 -0.096 0.000 1.063 154 V CB 0.077 31.823 31.823 -0.129 0.000 0.994 154 V HN 0.347 nan 8.190 nan 0.000 0.483 155 G N 2.782 111.516 108.800 -0.108 0.000 2.732 155 G HA2 0.187 4.147 3.960 0.001 0.000 0.244 155 G HA3 0.187 4.147 3.960 0.001 0.000 0.244 155 G C 0.566 175.417 174.900 -0.081 0.000 1.226 155 G CA -0.324 44.714 45.100 -0.103 0.000 0.860 155 G HN 0.855 nan 8.290 nan 0.000 0.583 156 R N -0.308 120.156 120.500 -0.060 0.000 2.115 156 R HA 0.017 4.358 4.340 0.001 0.000 0.230 156 R C 2.565 178.863 176.300 -0.003 0.000 1.111 156 R CA 1.230 57.313 56.100 -0.028 0.000 0.976 156 R CB -0.211 30.077 30.300 -0.019 0.000 0.870 156 R HN 0.570 nan 8.270 nan 0.000 0.445 157 K N -0.013 120.370 120.400 -0.027 0.000 2.057 157 K HA -0.029 4.291 4.320 0.001 0.000 0.206 157 K C 1.766 178.427 176.600 0.101 0.000 1.050 157 K CA 0.940 57.244 56.287 0.028 0.000 0.935 157 K CB -0.058 32.413 32.500 -0.049 0.000 0.715 157 K HN 0.050 nan 8.250 nan 0.000 0.439 158 I N 0.898 121.472 120.570 0.008 0.000 2.252 158 I HA -0.203 3.967 4.170 0.001 0.000 0.245 158 I C 2.274 178.482 176.117 0.153 0.000 1.102 158 I CA 1.194 62.532 61.300 0.064 0.000 1.385 158 I CB -0.966 36.948 38.000 -0.143 0.000 1.064 158 I HN -0.078 nan 8.210 nan 0.000 0.414 159 V N 0.378 120.330 119.914 0.063 0.000 2.407 159 V HA -0.274 3.847 4.120 0.001 0.000 0.248 159 V C 2.675 178.858 176.094 0.149 0.000 1.055 159 V CA 1.300 63.646 62.300 0.076 0.000 1.049 159 V CB -0.527 31.302 31.823 0.011 0.000 0.662 159 V HN 0.307 nan 8.190 nan 0.000 0.455 160 M N -0.306 119.374 119.600 0.133 0.000 2.086 160 M HA -0.156 4.324 4.480 0.001 0.000 0.261 160 M C 2.067 178.465 176.300 0.163 0.000 1.067 160 M CA 1.756 57.139 55.300 0.139 0.000 1.116 160 M CB -1.304 31.373 32.600 0.128 0.000 1.348 160 M HN 0.374 nan 8.290 nan 0.000 0.407 161 D N -0.352 120.184 120.400 0.226 0.000 2.123 161 D HA -0.177 4.464 4.640 0.001 0.000 0.196 161 D C 1.851 178.099 176.300 -0.085 0.000 0.992 161 D CA 1.077 55.212 54.000 0.226 0.000 0.833 161 D CB -0.527 40.606 40.800 0.556 0.000 0.954 161 D HN 0.264 nan 8.370 nan 0.000 0.455 162 F N 1.356 121.129 119.950 -0.296 0.000 2.126 162 F HA -0.145 4.382 4.527 0.001 0.000 0.299 162 F C 2.237 177.876 175.800 -0.268 0.000 1.096 162 F CA 1.095 58.654 58.000 -0.736 0.000 1.255 162 F CB -0.238 38.636 39.000 -0.211 0.000 0.997 162 F HN -0.106 nan 8.300 nan 0.000 0.479 163 L N -0.769 120.541 121.223 0.145 0.000 2.201 163 L HA -0.105 4.236 4.340 0.001 0.000 0.212 163 L C 2.542 179.570 176.870 0.264 0.000 1.105 163 L CA 1.076 56.066 54.840 0.250 0.000 0.775 163 L CB -1.298 40.868 42.059 0.178 0.000 0.913 163 L HN 0.282 nan 8.230 nan 0.000 0.440 164 G N -0.696 108.192 108.800 0.147 0.000 2.744 164 G HA2 -0.088 3.873 3.960 0.001 0.000 0.211 164 G HA3 -0.088 3.873 3.960 0.001 0.000 0.211 164 G C 0.567 175.607 174.900 0.233 0.000 1.143 164 G CA -0.328 44.885 45.100 0.188 0.000 0.788 164 G HN -0.001 nan 8.290 nan 0.000 0.534 165 F N 0.543 120.439 119.950 -0.091 0.000 2.539 165 F HA 0.152 4.679 4.527 -0.000 0.000 0.340 165 F C 0.960 176.444 175.800 -0.527 0.000 1.185 165 F CA -1.448 56.282 58.000 -0.450 0.000 1.333 165 F CB 0.240 38.707 39.000 -0.889 0.000 1.152 165 F HN -0.013 nan 8.300 nan 0.000 0.602 166 N N 1.805 120.318 118.700 -0.312 0.000 3.050 166 N HA -0.023 4.717 4.740 0.001 0.000 0.289 166 N C 0.617 176.019 175.510 -0.180 0.000 1.209 166 N CA -0.056 52.876 53.050 -0.196 0.000 1.154 166 N CB -0.403 37.975 38.487 -0.183 0.000 1.444 166 N HN 0.478 nan 8.380 nan 0.000 0.529 167 W N 1.049 122.413 121.300 0.107 0.000 2.425 167 W HA -0.067 4.594 4.660 0.001 0.000 0.277 167 W C 2.081 178.631 176.519 0.052 0.000 1.231 167 W CA 0.159 57.562 57.345 0.097 0.000 1.248 167 W CB -0.211 29.307 29.460 0.097 0.000 1.117 167 W HN 0.441 nan 8.180 nan 0.000 0.568 168 N N -0.359 118.472 118.700 0.219 0.000 2.166 168 N HA -0.253 4.487 4.740 0.001 0.000 0.186 168 N C 1.446 176.992 175.510 0.060 0.000 1.019 168 N CA 1.910 55.034 53.050 0.123 0.000 0.856 168 N CB -0.594 37.949 38.487 0.094 0.000 0.993 168 N HN 0.258 nan 8.380 nan 0.000 0.426 169 W N 0.512 121.742 121.300 -0.118 0.000 2.444 169 W HA 0.176 4.838 4.660 0.003 0.000 0.308 169 W C 2.076 178.446 176.519 -0.248 0.000 1.183 169 W CA 0.748 57.972 57.345 -0.201 0.000 1.340 169 W CB -0.613 28.684 29.460 -0.273 0.000 1.138 169 W HN 0.062 nan 8.180 nan 0.000 0.510 170 I N 1.453 121.860 120.570 -0.272 0.000 2.361 170 I HA -0.348 3.822 4.170 0.001 0.000 0.251 170 I C 1.693 177.598 176.117 -0.353 0.000 1.133 170 I CA 1.582 62.546 61.300 -0.560 0.000 1.413 170 I CB -0.396 37.469 38.000 -0.225 0.000 1.073 170 I HN 0.034 nan 8.210 nan 0.000 0.424 171 N N 0.526 119.180 118.700 -0.077 0.000 2.244 171 N HA -0.149 4.592 4.740 0.001 0.000 0.183 171 N C 1.891 177.293 175.510 -0.180 0.000 1.016 171 N CA 0.910 53.956 53.050 -0.006 0.000 0.866 171 N CB -0.206 38.349 38.487 0.114 0.000 0.980 171 N HN 0.173 nan 8.380 nan 0.000 0.430 172 K N 0.590 120.815 120.400 -0.293 0.000 2.103 172 K HA 0.051 4.371 4.320 0.001 0.000 0.204 172 K C 2.075 178.381 176.600 -0.490 0.000 1.052 172 K CA 0.685 56.772 56.287 -0.333 0.000 0.945 172 K CB -0.282 32.027 32.500 -0.319 0.000 0.722 172 K HN 0.319 nan 8.250 nan 0.000 0.443 173 Q N 0.472 119.829 119.800 -0.739 0.000 2.020 173 Q HA -0.190 4.150 4.340 0.001 0.000 0.202 173 Q C 2.367 177.843 176.000 -0.872 0.000 0.982 173 Q CA 1.797 57.073 55.803 -0.879 0.000 0.838 173 Q CB -0.500 27.564 28.738 -1.124 0.000 0.899 173 Q HN 0.632 nan 8.270 nan 0.000 0.423 174 Q N -0.316 119.056 119.800 -0.714 0.000 2.133 174 Q HA -0.182 4.158 4.340 0.001 0.000 0.208 174 Q C 1.900 177.678 176.000 -0.370 0.000 0.991 174 Q CA 1.904 57.393 55.803 -0.523 0.000 0.867 174 Q CB -0.372 28.267 28.738 -0.165 0.000 0.911 174 Q HN 0.442 nan 8.270 nan 0.000 0.417 175 G N 0.502 109.129 108.800 -0.288 0.000 2.404 175 G HA2 -0.222 3.739 3.960 0.001 0.000 0.215 175 G HA3 -0.222 3.739 3.960 0.001 0.000 0.215 175 G C 1.298 176.051 174.900 -0.246 0.000 1.174 175 G CA 0.760 45.742 45.100 -0.197 0.000 0.780 175 G HN 0.290 nan 8.290 nan 0.000 0.537 176 K N -0.052 120.150 120.400 -0.330 0.000 2.103 176 K HA -0.044 4.276 4.320 0.001 0.000 0.207 176 K C 2.426 178.826 176.600 -0.333 0.000 1.048 176 K CA 0.830 56.934 56.287 -0.305 0.000 0.930 176 K CB -0.007 32.293 32.500 -0.333 0.000 0.716 176 K HN 0.049 nan 8.250 nan 0.000 0.444 177 R N -0.553 119.621 120.500 -0.542 0.000 2.310 177 R HA 0.075 4.415 4.340 0.001 0.000 0.202 177 R C 1.152 177.301 176.300 -0.251 0.000 0.933 177 R CA 0.735 56.509 56.100 -0.543 0.000 1.054 177 R CB -0.204 29.339 30.300 -1.262 0.000 0.985 177 R HN 0.424 nan 8.270 nan 0.000 0.489 178 G N 0.805 109.492 108.800 -0.189 0.000 2.168 178 G HA2 -0.229 3.731 3.960 0.001 0.000 0.257 178 G HA3 -0.229 3.731 3.960 0.001 0.000 0.257 178 G C -0.144 174.861 174.900 0.176 0.000 0.997 178 G CA 0.211 45.312 45.100 0.002 0.000 0.708 178 G HN 0.163 nan 8.290 nan 0.000 0.520 179 W N 0.209 121.502 121.300 -0.011 0.000 2.124 179 W HA 0.493 5.153 4.660 0.000 0.000 0.356 179 W C 1.407 177.980 176.519 0.090 0.000 1.302 179 W CA -0.091 57.276 57.345 0.037 0.000 1.293 179 W CB -0.395 29.077 29.460 0.019 0.000 1.199 179 W HN 0.309 nan 8.180 nan 0.000 0.606 180 G N 0.701 109.714 108.800 0.354 0.000 2.711 180 G HA2 0.201 4.161 3.960 0.001 0.000 0.186 180 G HA3 0.201 4.161 3.960 0.001 0.000 0.186 180 G C -0.123 174.972 174.900 0.324 0.000 1.635 180 G CA -0.092 45.157 45.100 0.249 0.000 1.065 180 G HN 0.400 nan 8.290 nan 0.000 0.545 181 Q N -0.703 119.248 119.800 0.252 0.000 2.297 181 Q HA 0.438 4.779 4.340 0.001 0.000 0.269 181 Q C -0.929 175.163 176.000 0.153 0.000 1.051 181 Q CA -1.054 54.901 55.803 0.254 0.000 0.869 181 Q CB 1.556 30.380 28.738 0.143 0.000 1.346 181 Q HN 0.391 nan 8.270 nan 0.000 0.457 182 L N 2.864 124.085 121.223 -0.003 0.000 2.562 182 L HA 0.074 4.415 4.340 0.001 0.000 0.271 182 L C 1.067 177.884 176.870 -0.088 0.000 1.167 182 L CA 1.159 55.786 54.840 -0.355 0.000 0.917 182 L CB 0.468 42.367 42.059 -0.267 0.000 1.187 182 L HN 0.939 nan 8.230 nan 0.000 0.482 183 T N 0.061 114.585 114.554 -0.049 0.000 2.976 183 T HA 0.240 4.590 4.350 0.001 0.000 0.257 183 T C 0.639 175.368 174.700 0.050 0.000 1.051 183 T CA 0.519 62.625 62.100 0.011 0.000 1.141 183 T CB -0.181 68.687 68.868 0.001 0.000 0.881 183 T HN 0.789 nan 8.240 nan 0.000 0.461 184 S N -0.188 115.576 115.700 0.106 0.000 2.643 184 S HA 0.503 4.974 4.470 0.001 0.000 0.266 184 S C -2.296 172.377 174.600 0.122 0.000 1.130 184 S CA -1.306 56.973 58.200 0.131 0.000 0.817 184 S CB 0.789 64.093 63.200 0.172 0.000 1.107 184 S HN 0.344 nan 8.310 nan 0.000 0.471 185 N N 0.088 118.826 118.700 0.063 0.000 2.504 185 N HA 0.589 5.329 4.740 0.001 0.000 0.280 185 N C -1.718 173.773 175.510 -0.032 0.000 1.052 185 N CA -0.444 52.569 53.050 -0.063 0.000 0.887 185 N CB 1.701 40.181 38.487 -0.012 0.000 1.323 185 N HN 0.616 nan 8.380 nan 0.000 0.509 186 L N 2.784 123.928 121.223 -0.131 0.000 2.292 186 L HA 0.551 4.892 4.340 0.001 0.000 0.284 186 L C -1.184 175.659 176.870 -0.045 0.000 1.065 186 L CA -0.754 54.041 54.840 -0.076 0.000 0.806 186 L CB 0.836 42.794 42.059 -0.169 0.000 1.175 186 L HN 0.479 nan 8.230 nan 0.000 0.431 187 L N 6.423 127.678 121.223 0.054 0.000 2.264 187 L HA 0.578 4.919 4.340 0.001 0.000 0.289 187 L C -1.380 175.562 176.870 0.120 0.000 1.044 187 L CA 0.079 54.998 54.840 0.131 0.000 0.807 187 L CB 0.833 43.027 42.059 0.226 0.000 1.192 187 L HN 0.572 nan 8.230 nan 0.000 0.425 188 L N 6.881 128.176 121.223 0.120 0.000 2.349 188 L HA 0.589 4.929 4.340 0.001 0.000 0.278 188 L C -0.719 176.298 176.870 0.245 0.000 0.996 188 L CA -0.148 54.800 54.840 0.181 0.000 0.825 188 L CB 1.709 43.867 42.059 0.166 0.000 1.243 188 L HN 0.525 nan 8.230 nan 0.000 0.412 189 I N 2.470 123.209 120.570 0.282 0.000 2.468 189 I HA 0.660 4.830 4.170 0.001 0.000 0.285 189 I C 0.140 176.343 176.117 0.142 0.000 1.039 189 I CA -0.303 61.133 61.300 0.226 0.000 1.074 189 I CB 1.949 40.118 38.000 0.282 0.000 1.228 189 I HN 0.678 nan 8.210 nan 0.000 0.436 190 G N 5.591 114.333 108.800 -0.096 0.000 2.658 190 G HA2 0.773 4.733 3.960 0.001 0.000 0.292 190 G HA3 0.773 4.733 3.960 0.001 0.000 0.292 190 G C -0.918 173.851 174.900 -0.218 0.000 1.320 190 G CA -0.835 43.976 45.100 -0.482 0.000 0.933 190 G HN 0.357 nan 8.290 nan 0.000 0.476 191 M N 0.811 120.286 119.600 -0.207 0.000 2.291 191 M HA 0.258 4.739 4.480 0.001 0.000 0.324 191 M C 0.501 176.774 176.300 -0.044 0.000 1.148 191 M CA -0.486 54.779 55.300 -0.060 0.000 1.104 191 M CB 1.228 33.834 32.600 0.010 0.000 1.483 191 M HN 0.697 nan 8.290 nan 0.000 0.467 192 E N 0.480 120.686 120.200 0.009 0.000 2.481 192 E HA 0.200 4.551 4.350 0.001 0.000 0.263 192 E C 0.870 177.504 176.600 0.057 0.000 0.992 192 E CA 0.328 56.749 56.400 0.035 0.000 0.938 192 E CB -0.035 29.693 29.700 0.047 0.000 0.933 192 E HN 0.898 nan 8.360 nan 0.000 0.453 193 G N 2.719 111.563 108.800 0.073 0.000 2.268 193 G HA2 -0.305 3.656 3.960 0.001 0.000 0.240 193 G HA3 -0.305 3.656 3.960 0.001 0.000 0.240 193 G C 0.112 175.122 174.900 0.183 0.000 1.010 193 G CA 0.079 45.243 45.100 0.107 0.000 0.618 193 G HN 0.585 nan 8.290 nan 0.000 0.516 194 N N 0.392 119.179 118.700 0.144 0.000 2.356 194 N HA 0.397 5.138 4.740 0.001 0.000 0.252 194 N C -0.050 175.614 175.510 0.256 0.000 1.241 194 N CA 0.686 53.855 53.050 0.199 0.000 0.861 194 N CB 1.265 39.641 38.487 -0.185 0.000 1.075 194 N HN 0.390 nan 8.380 nan 0.000 0.461 195 V N 1.448 121.602 119.914 0.400 0.000 2.638 195 V HA 0.342 4.462 4.120 0.001 0.000 0.306 195 V C -0.121 176.142 176.094 0.281 0.000 1.052 195 V CA -0.758 61.716 62.300 0.290 0.000 0.885 195 V CB 2.232 34.248 31.823 0.321 0.000 0.999 195 V HN 0.577 nan 8.190 nan 0.000 0.424 196 T N 6.894 121.533 114.554 0.141 0.000 2.770 196 T HA 0.406 4.757 4.350 0.001 0.000 0.297 196 T C -2.598 172.091 174.700 -0.018 0.000 0.997 196 T CA -1.138 61.032 62.100 0.117 0.000 0.949 196 T CB 1.543 70.495 68.868 0.139 0.000 0.941 196 T HN 0.384 nan 8.240 nan 0.000 0.457 197 P HA 0.163 nan 4.420 nan 0.000 0.268 197 P C -0.504 176.832 177.300 0.059 0.000 1.208 197 P CA -0.336 62.737 63.100 -0.045 0.000 0.777 197 P CB 0.387 32.080 31.700 -0.011 0.000 0.875 198 A N 3.231 126.007 122.820 -0.075 0.000 2.546 198 A HA 0.306 4.627 4.320 0.001 0.000 0.243 198 A C 0.409 178.189 177.584 0.326 0.000 1.063 198 A CA 0.739 52.836 52.037 0.101 0.000 0.757 198 A CB -0.702 18.275 19.000 -0.038 0.000 0.991 198 A HN 0.797 nan 8.150 nan 0.000 0.503 199 H N -0.343 118.800 119.070 0.121 0.000 2.932 199 H HA 0.585 5.141 4.556 0.001 0.000 0.307 199 H C -1.536 173.565 175.328 -0.378 0.000 1.391 199 H CA -0.505 55.497 56.048 -0.077 0.000 1.130 199 H CB 0.629 30.250 29.762 -0.235 0.000 1.836 199 H HN 0.857 nan 8.280 nan 0.000 0.522 200 Y N -0.482 119.442 120.300 -0.626 0.000 2.605 200 Y HA 0.805 5.356 4.550 0.001 0.000 0.343 200 Y C -0.407 175.331 175.900 -0.270 0.000 1.036 200 Y CA -0.817 56.929 58.100 -0.589 0.000 1.065 200 Y CB 1.741 39.692 38.460 -0.848 0.000 1.288 200 Y HN 0.982 nan 8.280 nan 0.000 0.481 201 G N 0.235 109.067 108.800 0.054 0.000 2.569 201 G HA2 0.452 4.412 3.960 0.001 0.000 0.300 201 G HA3 0.452 4.412 3.960 0.001 0.000 0.300 201 G C -0.918 173.844 174.900 -0.230 0.000 1.269 201 G CA -1.029 44.004 45.100 -0.112 0.000 0.959 201 G HN 0.781 nan 8.290 nan 0.000 0.478 202 E N -0.216 119.777 120.200 -0.344 0.000 2.394 202 E HA 0.097 4.447 4.350 0.001 0.000 0.191 202 E C 0.165 176.528 176.600 -0.395 0.000 1.044 202 E CA 0.223 56.346 56.400 -0.462 0.000 0.939 202 E CB 0.362 29.877 29.700 -0.307 0.000 1.089 202 E HN 0.396 nan 8.360 nan 0.000 0.456 203 Q N 0.263 119.855 119.800 -0.346 0.000 2.484 203 Q HA 0.280 4.621 4.340 0.001 0.000 0.285 203 Q C -0.529 175.341 176.000 -0.216 0.000 1.097 203 Q CA -0.938 54.703 55.803 -0.270 0.000 0.802 203 Q CB 1.958 30.533 28.738 -0.272 0.000 1.444 203 Q HN 0.019 nan 8.270 nan 0.000 0.429 204 Q N 1.495 121.099 119.800 -0.326 0.000 2.299 204 Q HA 0.303 4.643 4.340 0.001 0.000 0.246 204 Q C -0.660 175.254 176.000 -0.143 0.000 0.935 204 Q CA 0.018 55.515 55.803 -0.509 0.000 0.887 204 Q CB 0.835 28.663 28.738 -1.517 0.000 1.223 204 Q HN 0.421 nan 8.270 nan 0.000 0.439 205 N N 1.537 120.155 118.700 -0.137 0.000 2.371 205 N HA 0.313 5.054 4.740 0.001 0.000 0.291 205 N C -2.005 173.511 175.510 0.011 0.000 1.053 205 N CA -0.388 52.688 53.050 0.044 0.000 0.870 205 N CB 0.792 39.316 38.487 0.063 0.000 1.503 205 N HN 0.233 nan 8.380 nan 0.000 0.485 206 F N 3.059 123.225 119.950 0.360 0.000 2.388 206 F HA 0.445 4.973 4.527 0.002 0.000 0.358 206 F C -0.300 175.667 175.800 0.278 0.000 1.122 206 F CA -0.847 57.347 58.000 0.324 0.000 1.056 206 F CB 0.732 39.880 39.000 0.247 0.000 1.155 206 F HN 0.351 nan 8.300 nan 0.000 0.461 207 F N 3.899 123.981 119.950 0.220 0.000 2.332 207 F HA 0.683 5.210 4.527 0.001 0.000 0.368 207 F C -0.204 175.633 175.800 0.062 0.000 1.110 207 F CA -0.704 57.340 58.000 0.074 0.000 1.087 207 F CB 0.504 39.492 39.000 -0.020 0.000 1.235 207 F HN 0.495 nan 8.300 nan 0.000 0.470 208 A N 5.833 128.542 122.820 -0.185 0.000 2.280 208 A HA 0.430 4.750 4.320 0.001 0.000 0.320 208 A C -0.509 176.867 177.584 -0.346 0.000 1.366 208 A CA -0.614 51.291 52.037 -0.220 0.000 0.938 208 A CB 0.480 19.380 19.000 -0.167 0.000 1.157 208 A HN 0.707 nan 8.150 nan 0.000 0.536 209 Q N 2.081 121.722 119.800 -0.265 0.000 2.288 209 Q HA 0.557 4.897 4.340 0.001 0.000 0.254 209 Q C -0.030 175.830 176.000 -0.234 0.000 0.932 209 Q CA 0.374 56.030 55.803 -0.246 0.000 0.902 209 Q CB 0.737 29.392 28.738 -0.137 0.000 1.203 209 Q HN 0.690 nan 8.270 nan 0.000 0.415 210 I N 1.573 122.021 120.570 -0.203 0.000 3.873 210 I HA 0.255 4.425 4.170 0.001 0.000 0.284 210 I C 0.266 176.303 176.117 -0.133 0.000 1.186 210 I CA -0.055 61.133 61.300 -0.187 0.000 1.362 210 I CB 0.490 38.393 38.000 -0.162 0.000 1.432 210 I HN 0.412 nan 8.210 nan 0.000 0.454 211 K N 0.912 121.263 120.400 -0.082 0.000 2.427 211 K HA 0.536 4.856 4.320 0.001 0.000 0.252 211 K C -0.317 176.247 176.600 -0.060 0.000 0.931 211 K CA 0.121 56.379 56.287 -0.049 0.000 0.793 211 K CB 1.928 34.450 32.500 0.036 0.000 1.211 211 K HN 0.206 nan 8.250 nan 0.000 0.426 212 G N 1.720 110.481 108.800 -0.065 0.000 2.796 212 G HA2 -0.271 3.690 3.960 0.001 0.000 0.226 212 G HA3 -0.271 3.690 3.960 0.001 0.000 0.226 212 G C -1.619 173.179 174.900 -0.171 0.000 1.381 212 G CA -0.451 44.657 45.100 0.012 0.000 0.867 212 G HN 0.470 nan 8.290 nan 0.000 0.552 213 Y N 0.142 120.465 120.300 0.038 0.000 2.446 213 Y HA 0.717 5.267 4.550 -0.000 0.000 0.345 213 Y C 0.710 176.605 175.900 -0.008 0.000 0.984 213 Y CA -0.700 57.402 58.100 0.004 0.000 1.058 213 Y CB 2.409 40.841 38.460 -0.046 0.000 1.220 213 Y HN 0.566 nan 8.280 nan 0.000 0.455 214 K N 2.188 122.664 120.400 0.127 0.000 2.378 214 K HA 0.460 4.781 4.320 0.001 0.000 0.252 214 K C -0.931 175.707 176.600 0.064 0.000 0.931 214 K CA -1.096 55.265 56.287 0.124 0.000 0.794 214 K CB 2.646 35.282 32.500 0.227 0.000 1.181 214 K HN 0.562 nan 8.250 nan 0.000 0.425 215 R N 2.768 123.298 120.500 0.049 0.000 2.229 215 R HA 0.329 4.670 4.340 0.001 0.000 0.328 215 R C -1.274 175.104 176.300 0.129 0.000 1.009 215 R CA -0.356 55.766 56.100 0.037 0.000 0.864 215 R CB 0.500 30.826 30.300 0.044 0.000 1.085 215 R HN 0.657 nan 8.270 nan 0.000 0.453 216 C N 6.594 125.951 119.300 0.095 0.000 2.319 216 C HA 0.526 4.986 4.460 0.001 0.000 0.323 216 C C -0.030 175.037 174.990 0.129 0.000 1.277 216 C CA -0.766 58.299 59.018 0.079 0.000 1.517 216 C CB 0.226 27.929 27.740 -0.061 0.000 2.206 216 C HN 0.737 nan 8.230 nan 0.000 0.486 217 I N 4.519 125.213 120.570 0.207 0.000 2.382 217 I HA 0.398 4.568 4.170 0.001 0.000 0.286 217 I C -0.767 175.350 176.117 -0.000 0.000 1.002 217 I CA -0.260 61.105 61.300 0.108 0.000 1.135 217 I CB 0.970 39.090 38.000 0.199 0.000 1.288 217 I HN 0.321 nan 8.210 nan 0.000 0.448 218 L N 6.750 127.921 121.223 -0.086 0.000 2.334 218 L HA 0.610 4.950 4.340 0.001 0.000 0.272 218 L C -0.810 175.962 176.870 -0.163 0.000 1.020 218 L CA -0.279 54.604 54.840 0.072 0.000 0.812 218 L CB 1.201 43.415 42.059 0.257 0.000 1.264 218 L HN 0.261 nan 8.230 nan 0.000 0.439 219 F N 1.326 121.519 119.950 0.406 0.000 2.556 219 F HA 0.569 5.096 4.527 0.001 0.000 0.314 219 F C -2.192 173.543 175.800 -0.109 0.000 1.106 219 F CA -2.199 55.910 58.000 0.182 0.000 0.911 219 F CB 1.492 40.488 39.000 -0.007 0.000 1.190 219 F HN 0.285 nan 8.300 nan 0.000 0.448 220 P HA 0.113 nan 4.420 nan 0.000 0.270 220 P C -2.151 174.834 177.300 -0.525 0.000 1.223 220 P CA -1.009 61.319 63.100 -1.286 0.000 0.785 220 P CB 0.404 31.617 31.700 -0.811 0.000 0.923 221 P HA -0.186 nan 4.420 nan 0.000 0.219 221 P C 0.811 178.092 177.300 -0.031 0.000 1.146 221 P CA 1.458 64.456 63.100 -0.170 0.000 0.808 221 P CB -0.310 31.275 31.700 -0.192 0.000 0.779 222 D N -1.136 119.198 120.400 -0.110 0.000 2.378 222 D HA -0.140 4.501 4.640 0.001 0.000 0.227 222 D C 1.074 177.359 176.300 -0.026 0.000 1.012 222 D CA 0.736 54.702 54.000 -0.056 0.000 0.905 222 D CB -0.681 40.079 40.800 -0.068 0.000 0.895 222 D HN 0.199 nan 8.370 nan 0.000 0.532 223 Q N -0.723 119.063 119.800 -0.023 0.000 2.246 223 Q HA 0.069 4.410 4.340 0.001 0.000 0.202 223 Q C 0.987 176.898 176.000 -0.148 0.000 0.883 223 Q CA -0.434 55.299 55.803 -0.116 0.000 0.952 223 Q CB -0.216 28.407 28.738 -0.192 0.000 1.078 223 Q HN 0.303 nan 8.270 nan 0.000 0.493 224 F N 2.791 122.692 119.950 -0.082 0.000 2.087 224 F HA -0.264 4.263 4.527 0.001 0.000 0.299 224 F C 1.467 177.122 175.800 -0.242 0.000 1.100 224 F CA 1.953 59.947 58.000 -0.011 0.000 1.226 224 F CB 0.312 39.327 39.000 0.025 0.000 0.983 224 F HN 0.060 nan 8.300 nan 0.000 0.479 225 E N -0.813 119.419 120.200 0.053 0.000 2.265 225 E HA -0.164 4.186 4.350 0.001 0.000 0.196 225 E C 2.048 178.309 176.600 -0.566 0.000 0.996 225 E CA 1.374 57.665 56.400 -0.181 0.000 0.832 225 E CB -0.622 29.036 29.700 -0.071 0.000 0.756 225 E HN 0.458 nan 8.360 nan 0.000 0.491 226 C N -0.586 118.434 119.300 -0.467 0.000 2.780 226 C HA 0.265 4.726 4.460 0.001 0.000 0.267 226 C C 1.858 176.635 174.990 -0.354 0.000 1.266 226 C CA -0.229 58.573 59.018 -0.360 0.000 1.709 226 C CB -0.457 27.117 27.740 -0.276 0.000 1.975 226 C HN 0.340 nan 8.230 nan 0.000 0.582 227 L N -1.498 119.308 121.223 -0.695 0.000 2.664 227 L HA 0.221 4.561 4.340 0.001 0.000 0.233 227 L C -0.086 176.458 176.870 -0.544 0.000 1.113 227 L CA -0.035 54.352 54.840 -0.754 0.000 0.896 227 L CB -0.175 40.903 42.059 -1.635 0.000 1.163 227 L HN 0.254 nan 8.230 nan 0.000 0.497 228 Y N -0.000 119.992 120.300 -0.513 0.000 2.982 228 Y HA -0.188 4.363 4.550 0.001 0.000 0.192 228 Y C -1.916 173.760 175.900 -0.373 0.000 1.397 228 Y CA -1.082 56.777 58.100 -0.401 0.000 0.844 228 Y CB -1.879 36.350 38.460 -0.385 0.000 1.290 228 Y HN 0.196 nan 8.280 nan 0.000 0.408 229 P HA -0.029 nan 4.420 nan 0.000 0.270 229 P C 0.129 177.421 177.300 -0.015 0.000 1.223 229 P CA 0.079 63.235 63.100 0.093 0.000 0.785 229 P CB 0.752 32.611 31.700 0.266 0.000 0.923 230 Y N 0.984 121.246 120.300 -0.064 0.000 2.394 230 Y HA 0.108 4.659 4.550 0.001 0.000 0.351 230 Y C -1.206 174.659 175.900 -0.057 0.000 1.272 230 Y CA -1.102 56.901 58.100 -0.163 0.000 1.508 230 Y CB -1.344 36.890 38.460 -0.377 0.000 1.369 230 Y HN 0.332 nan 8.280 nan 0.000 0.639 231 P HA -0.048 nan 4.420 nan 0.000 0.267 231 P C 0.578 177.955 177.300 0.129 0.000 1.200 231 P CA 0.219 63.423 63.100 0.174 0.000 0.772 231 P CB 0.643 32.493 31.700 0.250 0.000 0.855 232 V N 2.322 122.295 119.914 0.097 0.000 2.380 232 V HA -0.279 3.842 4.120 0.001 0.000 0.251 232 V C 1.557 177.571 176.094 -0.134 0.000 1.063 232 V CA 2.078 64.353 62.300 -0.043 0.000 1.055 232 V CB -1.430 30.317 31.823 -0.125 0.000 0.657 232 V HN 0.676 nan 8.190 nan 0.000 0.455 233 H N -2.607 116.532 119.070 0.116 0.000 2.548 233 H HA 0.072 4.628 4.556 0.001 0.000 0.268 233 H C 1.244 176.567 175.328 -0.009 0.000 0.975 233 H CA 0.242 56.375 56.048 0.141 0.000 1.195 233 H CB -0.107 29.826 29.762 0.286 0.000 1.397 233 H HN 0.437 nan 8.280 nan 0.000 0.572 234 H N 1.017 119.891 119.070 -0.325 0.000 2.690 234 H HA -0.010 4.546 4.556 0.001 0.000 0.365 234 H C -1.688 173.262 175.328 -0.630 0.000 1.142 234 H CA -1.861 53.579 56.048 -1.013 0.000 1.417 234 H CB 1.462 30.700 29.762 -0.872 0.000 1.446 234 H HN 0.032 nan 8.280 nan 0.000 0.599 235 P HA -0.114 nan 4.420 nan 0.000 0.217 235 P C 0.739 177.792 177.300 -0.412 0.000 1.148 235 P CA 1.298 64.053 63.100 -0.575 0.000 0.828 235 P CB 0.177 31.406 31.700 -0.785 0.000 0.783 236 C N -0.936 118.119 119.300 -0.408 0.000 2.480 236 C HA 0.184 4.644 4.460 0.001 0.000 0.317 236 C C 0.883 175.721 174.990 -0.254 0.000 1.300 236 C CA -1.013 57.704 59.018 -0.502 0.000 1.706 236 C CB -2.452 24.557 27.740 -1.217 0.000 1.840 236 C HN 0.247 nan 8.230 nan 0.000 0.596 237 D N 0.845 121.155 120.400 -0.150 0.000 2.629 237 D HA -0.064 4.577 4.640 0.001 0.000 0.228 237 D C 1.120 177.325 176.300 -0.159 0.000 1.127 237 D CA 1.158 55.104 54.000 -0.090 0.000 0.855 237 D CB 0.412 41.148 40.800 -0.106 0.000 1.180 237 D HN 0.484 nan 8.370 nan 0.000 0.484 238 R N -0.245 120.115 120.500 -0.232 0.000 3.785 238 R HA -0.179 4.161 4.340 0.001 0.000 0.476 238 R C -0.178 175.915 176.300 -0.344 0.000 0.905 238 R CA 0.951 56.661 56.100 -0.650 0.000 1.412 238 R CB -1.260 28.523 30.300 -0.861 0.000 2.077 238 R HN 0.561 nan 8.270 nan 0.000 0.504 239 Q N 0.789 120.588 119.800 -0.003 0.000 2.227 239 Q HA 0.400 4.741 4.340 0.001 0.000 0.245 239 Q C 0.076 176.307 176.000 0.385 0.000 0.926 239 Q CA -0.210 55.711 55.803 0.197 0.000 0.895 239 Q CB 1.752 30.567 28.738 0.129 0.000 1.230 239 Q HN 0.045 nan 8.270 nan 0.000 0.450 240 S N 0.682 116.605 115.700 0.372 0.000 2.565 240 S HA 0.054 4.524 4.470 0.001 0.000 0.276 240 S C 0.770 175.308 174.600 -0.103 0.000 1.326 240 S CA -0.102 58.159 58.200 0.101 0.000 1.045 240 S CB 0.542 63.706 63.200 -0.061 0.000 0.918 240 S HN 0.488 nan 8.310 nan 0.000 0.505 241 Q N 2.086 121.589 119.800 -0.495 0.000 2.389 241 Q HA 0.102 4.442 4.340 0.001 0.000 0.204 241 Q C 0.070 175.646 176.000 -0.707 0.000 0.944 241 Q CA 0.278 55.611 55.803 -0.783 0.000 0.908 241 Q CB 0.139 28.277 28.738 -1.000 0.000 1.002 241 Q HN 0.566 nan 8.270 nan 0.000 0.493 242 V N 2.630 122.048 119.914 -0.826 0.000 2.572 242 V HA -0.029 4.091 4.120 0.001 0.000 0.291 242 V C 0.071 175.994 176.094 -0.285 0.000 1.039 242 V CA -0.196 61.625 62.300 -0.798 0.000 1.055 242 V CB 0.777 31.930 31.823 -1.117 0.000 0.969 242 V HN 0.120 nan 8.190 nan 0.000 0.482 243 D N 4.062 124.358 120.400 -0.173 0.000 2.393 243 D HA 0.159 4.800 4.640 0.001 0.000 0.232 243 D C 0.700 177.070 176.300 0.116 0.000 1.192 243 D CA -0.351 53.664 54.000 0.026 0.000 0.882 243 D CB 0.588 41.409 40.800 0.035 0.000 1.038 243 D HN 0.334 nan 8.370 nan 0.000 0.499 244 F N 1.777 121.692 119.950 -0.057 0.000 2.236 244 F HA -0.153 4.374 4.527 0.001 0.000 0.302 244 F C 1.892 177.871 175.800 0.297 0.000 1.073 244 F CA 0.935 58.992 58.000 0.094 0.000 1.336 244 F CB -0.093 38.934 39.000 0.045 0.000 1.040 244 F HN 0.423 nan 8.300 nan 0.000 0.507 245 D N -1.188 119.487 120.400 0.457 0.000 2.323 245 D HA -0.059 4.582 4.640 0.001 0.000 0.209 245 D C 0.438 176.867 176.300 0.215 0.000 0.973 245 D CA 0.810 55.037 54.000 0.378 0.000 0.874 245 D CB -0.140 40.879 40.800 0.365 0.000 0.930 245 D HN 0.183 nan 8.370 nan 0.000 0.521 246 N N 0.130 118.910 118.700 0.134 0.000 2.824 246 N HA 0.150 4.890 4.740 0.001 0.000 0.224 246 N C -2.969 172.499 175.510 -0.071 0.000 1.418 246 N CA -1.178 51.896 53.050 0.040 0.000 0.743 246 N CB 0.967 39.482 38.487 0.047 0.000 1.395 246 N HN -0.290 nan 8.380 nan 0.000 0.548 247 P HA 0.067 nan 4.420 nan 0.000 0.261 247 P C -0.703 176.269 177.300 -0.545 0.000 1.203 247 P CA 0.127 62.966 63.100 -0.435 0.000 0.767 247 P CB 0.418 31.792 31.700 -0.543 0.000 0.785 248 D N 3.097 123.349 120.400 -0.247 0.000 2.453 248 D HA 0.010 4.651 4.640 0.001 0.000 0.223 248 D C 0.272 176.458 176.300 -0.189 0.000 1.183 248 D CA -0.230 53.649 54.000 -0.201 0.000 0.933 248 D CB 0.154 40.859 40.800 -0.158 0.000 1.038 248 D HN 0.267 nan 8.370 nan 0.000 0.513 249 Y N 1.283 121.591 120.300 0.014 0.000 2.574 249 Y HA -0.112 4.439 4.550 0.001 0.000 0.294 249 Y C 2.369 178.226 175.900 -0.070 0.000 1.142 249 Y CA 0.351 58.463 58.100 0.019 0.000 1.314 249 Y CB -0.145 38.348 38.460 0.055 0.000 0.991 249 Y HN 0.305 nan 8.280 nan 0.000 0.555 250 E N -0.244 119.946 120.200 -0.018 0.000 2.046 250 E HA -0.103 4.248 4.350 0.001 0.000 0.190 250 E C 2.175 178.624 176.600 -0.252 0.000 0.982 250 E CA 1.136 57.479 56.400 -0.095 0.000 0.800 250 E CB -0.193 29.445 29.700 -0.103 0.000 0.756 250 E HN 0.563 nan 8.360 nan 0.000 0.449 251 R N -0.897 119.289 120.500 -0.522 0.000 2.119 251 R HA 0.094 4.435 4.340 0.001 0.000 0.222 251 R C 0.297 175.963 176.300 -1.057 0.000 1.088 251 R CA 0.765 56.317 56.100 -0.914 0.000 0.984 251 R CB 0.118 29.508 30.300 -1.516 0.000 0.884 251 R HN 0.274 nan 8.270 nan 0.000 0.447 252 F N 1.082 120.781 119.950 -0.417 0.000 2.530 252 F HA 0.318 4.846 4.527 0.001 0.000 0.318 252 F C -1.661 174.110 175.800 -0.050 0.000 1.356 252 F CA -3.039 54.532 58.000 -0.715 0.000 1.135 252 F CB 0.876 39.411 39.000 -0.774 0.000 1.315 252 F HN -0.146 nan 8.300 nan 0.000 0.549 253 P HA -0.245 nan 4.420 nan 0.000 0.216 253 P C 0.714 178.192 177.300 0.297 0.000 1.157 253 P CA 1.784 65.026 63.100 0.236 0.000 0.880 253 P CB 0.264 32.047 31.700 0.139 0.000 0.791 254 N N -1.435 117.501 118.700 0.392 0.000 2.573 254 N HA -0.098 4.642 4.740 0.001 0.000 0.187 254 N C 1.263 176.921 175.510 0.247 0.000 1.107 254 N CA 0.024 53.229 53.050 0.259 0.000 0.918 254 N CB -0.738 37.848 38.487 0.165 0.000 0.966 254 N HN 0.070 nan 8.380 nan 0.000 0.448 255 F N 1.579 121.685 119.950 0.259 0.000 2.641 255 F HA -0.015 4.512 4.527 0.001 0.000 0.298 255 F C 1.719 177.574 175.800 0.091 0.000 1.146 255 F CA 0.911 58.974 58.000 0.106 0.000 1.464 255 F CB 0.046 39.129 39.000 0.137 0.000 1.101 255 F HN 0.083 nan 8.300 nan 0.000 0.585 256 Q N -0.606 119.231 119.800 0.062 0.000 2.435 256 Q HA -0.052 4.289 4.340 0.001 0.000 0.207 256 Q C 0.793 176.702 176.000 -0.152 0.000 0.956 256 Q CA 1.036 56.760 55.803 -0.132 0.000 0.917 256 Q CB -0.147 28.453 28.738 -0.229 0.000 0.997 256 Q HN 0.530 nan 8.270 nan 0.000 0.497 257 N N -0.793 117.825 118.700 -0.138 0.000 2.205 257 N HA 0.075 4.816 4.740 0.001 0.000 0.201 257 N C -0.423 174.982 175.510 -0.176 0.000 1.128 257 N CA -0.169 52.806 53.050 -0.125 0.000 0.867 257 N CB 1.216 39.656 38.487 -0.079 0.000 0.996 257 N HN -0.089 nan 8.380 nan 0.000 0.503 258 V N 1.536 121.255 119.914 -0.326 0.000 2.655 258 V HA 0.162 4.283 4.120 0.001 0.000 0.300 258 V C -0.397 175.582 176.094 -0.190 0.000 1.044 258 V CA 0.141 62.204 62.300 -0.395 0.000 1.095 258 V CB 0.930 32.222 31.823 -0.885 0.000 0.952 258 V HN -0.126 nan 8.190 nan 0.000 0.485 259 V N 6.568 126.467 119.914 -0.025 0.000 2.482 259 V HA 0.690 4.810 4.120 0.001 0.000 0.295 259 V C 0.474 176.651 176.094 0.138 0.000 1.026 259 V CA 0.040 62.377 62.300 0.062 0.000 0.856 259 V CB 1.365 33.183 31.823 -0.008 0.000 1.001 259 V HN 1.021 nan 8.190 nan 0.000 0.424 260 G N 2.726 111.558 108.800 0.054 0.000 2.521 260 G HA2 0.656 4.617 3.960 0.001 0.000 0.323 260 G HA3 0.656 4.617 3.960 0.001 0.000 0.323 260 G C -1.631 173.164 174.900 -0.176 0.000 1.211 260 G CA -0.554 44.352 45.100 -0.324 0.000 0.979 260 G HN 0.514 nan 8.290 nan 0.000 0.490 261 Y N 0.077 120.278 120.300 -0.165 0.000 2.328 261 Y HA 0.416 4.966 4.550 0.000 0.000 0.336 261 Y C 0.533 176.420 175.900 -0.023 0.000 0.960 261 Y CA -0.720 57.376 58.100 -0.007 0.000 1.134 261 Y CB 1.815 40.327 38.460 0.088 0.000 1.166 261 Y HN 0.745 nan 8.280 nan 0.000 0.464 262 E N 1.141 121.429 120.200 0.145 0.000 2.378 262 E HA 0.867 5.218 4.350 0.001 0.000 0.265 262 E C -1.282 175.389 176.600 0.118 0.000 0.932 262 E CA -0.981 55.492 56.400 0.122 0.000 0.795 262 E CB 2.818 32.596 29.700 0.129 0.000 1.296 262 E HN 0.449 nan 8.360 nan 0.000 0.438 263 T N -0.303 114.309 114.554 0.096 0.000 2.775 263 T HA 0.335 4.685 4.350 0.001 0.000 0.320 263 T C -2.036 172.691 174.700 0.045 0.000 1.597 263 T CA -0.602 61.554 62.100 0.094 0.000 1.022 263 T CB 1.651 70.578 68.868 0.098 0.000 1.485 263 T HN 0.338 nan 8.240 nan 0.000 0.494 264 V N 3.417 123.361 119.914 0.049 0.000 2.407 264 V HA 0.620 4.741 4.120 0.001 0.000 0.291 264 V C 0.176 176.337 176.094 0.112 0.000 1.018 264 V CA -0.645 61.624 62.300 -0.052 0.000 0.842 264 V CB 1.324 32.861 31.823 -0.476 0.000 0.996 264 V HN 0.805 nan 8.190 nan 0.000 0.426 265 V N 2.738 122.719 119.914 0.110 0.000 2.612 265 V HA 1.074 5.194 4.120 0.001 0.000 0.301 265 V C 0.405 176.516 176.094 0.027 0.000 1.046 265 V CA 0.000 62.369 62.300 0.114 0.000 0.946 265 V CB 1.297 33.202 31.823 0.137 0.000 1.003 265 V HN 0.864 nan 8.190 nan 0.000 0.459 266 G N 2.230 110.977 108.800 -0.089 0.000 3.015 266 G HA2 0.719 4.679 3.960 0.001 0.000 0.281 266 G HA3 0.719 4.679 3.960 0.001 0.000 0.281 266 G C -3.258 171.448 174.900 -0.324 0.000 1.386 266 G CA -2.078 42.719 45.100 -0.505 0.000 0.959 266 G HN 0.631 nan 8.290 nan 0.000 0.522 267 P HA 0.164 nan 4.420 nan 0.000 0.256 267 P C 0.939 178.139 177.300 -0.168 0.000 1.173 267 P CA 2.162 65.124 63.100 -0.231 0.000 0.768 267 P CB 0.647 32.231 31.700 -0.193 0.000 0.758 268 G N 2.437 111.128 108.800 -0.180 0.000 2.254 268 G HA2 -0.172 3.789 3.960 0.001 0.000 0.225 268 G HA3 -0.172 3.789 3.960 0.001 0.000 0.225 268 G C -0.066 174.730 174.900 -0.174 0.000 1.003 268 G CA -0.385 44.613 45.100 -0.170 0.000 0.622 268 G HN 0.484 nan 8.290 nan 0.000 0.507 269 D N 0.344 120.664 120.400 -0.133 0.000 2.304 269 D HA 0.562 5.202 4.640 0.001 0.000 0.247 269 D C 0.072 176.314 176.300 -0.098 0.000 1.089 269 D CA 0.074 54.017 54.000 -0.094 0.000 0.910 269 D CB 2.123 42.911 40.800 -0.019 0.000 1.199 269 D HN 0.203 nan 8.370 nan 0.000 0.426 270 V N 2.428 122.295 119.914 -0.079 0.000 2.525 270 V HA 0.207 4.328 4.120 0.001 0.000 0.299 270 V C -0.598 175.570 176.094 0.125 0.000 1.034 270 V CA -0.879 61.409 62.300 -0.020 0.000 0.863 270 V CB 1.895 33.606 31.823 -0.187 0.000 0.999 270 V HN 0.298 nan 8.190 nan 0.000 0.423 271 L N 6.034 127.402 121.223 0.242 0.000 2.272 271 L HA 0.546 4.886 4.340 0.001 0.000 0.289 271 L C -0.865 176.179 176.870 0.289 0.000 1.032 271 L CA -0.303 54.669 54.840 0.221 0.000 0.810 271 L CB 1.019 43.165 42.059 0.145 0.000 1.205 271 L HN 0.657 nan 8.230 nan 0.000 0.422 272 Y N 6.551 126.927 120.300 0.128 0.000 2.452 272 Y HA 0.468 5.018 4.550 0.001 0.000 0.348 272 Y C -0.480 175.303 175.900 -0.195 0.000 0.985 272 Y CA -1.073 57.029 58.100 0.003 0.000 1.214 272 Y CB 0.286 38.777 38.460 0.050 0.000 1.136 272 Y HN 0.538 nan 8.280 nan 0.000 0.523 273 I N 10.449 130.640 120.570 -0.631 0.000 2.310 273 I HA 0.267 4.437 4.170 0.001 0.000 0.287 273 I C -2.231 173.306 176.117 -0.966 0.000 1.073 273 I CA -2.122 58.731 61.300 -0.745 0.000 1.216 273 I CB 0.730 38.371 38.000 -0.597 0.000 1.415 273 I HN 0.492 nan 8.210 nan 0.000 0.480 274 P HA -0.009 nan 4.420 nan 0.000 0.268 274 P C -0.055 177.069 177.300 -0.293 0.000 1.208 274 P CA -0.299 62.245 63.100 -0.926 0.000 0.777 274 P CB 0.576 31.713 31.700 -0.938 0.000 0.875 275 M N 3.559 123.057 119.600 -0.171 0.000 2.248 275 M HA -0.034 4.447 4.480 0.001 0.000 0.345 275 M C -0.152 176.197 176.300 0.081 0.000 1.243 275 M CA 0.716 55.928 55.300 -0.146 0.000 1.090 275 M CB -0.492 31.954 32.600 -0.258 0.000 1.683 275 M HN 0.454 nan 8.290 nan 0.000 0.450 276 Y N 0.381 120.719 120.300 0.064 0.000 4.766 276 Y HA -0.270 4.280 4.550 0.001 0.000 0.289 276 Y C -0.645 175.221 175.900 -0.056 0.000 0.965 276 Y CA 1.197 59.266 58.100 -0.051 0.000 1.738 276 Y CB -2.015 36.399 38.460 -0.077 0.000 1.062 276 Y HN 0.739 nan 8.280 nan 0.000 0.440 277 W N 1.399 122.715 121.300 0.027 0.000 2.266 277 W HA 0.377 5.038 4.660 0.002 0.000 0.317 277 W C 0.255 176.887 176.519 0.189 0.000 1.310 277 W CA -0.393 57.006 57.345 0.090 0.000 1.207 277 W CB 0.082 29.548 29.460 0.010 0.000 1.199 277 W HN -0.015 nan 8.180 nan 0.000 0.544 278 W N 4.741 126.243 121.300 0.336 0.000 2.170 278 W HA 0.205 4.865 4.660 0.000 0.000 0.336 278 W C 0.606 177.327 176.519 0.337 0.000 1.283 278 W CA 0.334 57.832 57.345 0.256 0.000 1.224 278 W CB 0.250 29.881 29.460 0.283 0.000 1.132 278 W HN 0.245 nan 8.180 nan 0.000 0.571 279 H N 0.244 119.479 119.070 0.275 0.000 3.029 279 H HA 0.293 4.849 4.556 0.001 0.000 0.358 279 H C -1.907 173.504 175.328 0.138 0.000 1.129 279 H CA -0.975 55.160 56.048 0.145 0.000 1.230 279 H CB 1.147 30.868 29.762 -0.068 0.000 1.827 279 H HN 0.684 nan 8.280 nan 0.000 0.530 280 H N 3.115 122.307 119.070 0.203 0.000 2.505 280 H HA 0.648 5.204 4.556 0.001 0.000 0.338 280 H C -1.225 174.198 175.328 0.157 0.000 1.057 280 H CA -0.606 55.525 56.048 0.138 0.000 1.202 280 H CB 1.023 30.872 29.762 0.145 0.000 1.466 280 H HN 0.570 nan 8.280 nan 0.000 0.499 281 I N 5.406 125.911 120.570 -0.109 0.000 2.466 281 I HA 0.252 4.422 4.170 0.001 0.000 0.289 281 I C -1.020 175.088 176.117 -0.016 0.000 1.026 281 I CA -0.621 60.685 61.300 0.011 0.000 1.078 281 I CB 1.846 39.884 38.000 0.064 0.000 1.249 281 I HN 0.710 nan 8.210 nan 0.000 0.429 282 E N 4.233 124.495 120.200 0.103 0.000 2.272 282 E HA 0.521 4.871 4.350 0.001 0.000 0.269 282 E C -1.407 175.281 176.600 0.146 0.000 0.877 282 E CA -0.870 55.619 56.400 0.149 0.000 0.755 282 E CB 1.977 31.830 29.700 0.255 0.000 1.192 282 E HN 0.324 nan 8.360 nan 0.000 0.422 283 S N 3.265 119.038 115.700 0.122 0.000 2.499 283 S HA 0.199 4.669 4.470 0.001 0.000 0.275 283 S C 0.596 175.247 174.600 0.085 0.000 1.257 283 S CA -0.699 57.554 58.200 0.088 0.000 1.050 283 S CB 0.135 63.351 63.200 0.027 0.000 0.937 283 S HN 0.366 nan 8.310 nan 0.000 0.490 284 L N 3.862 125.129 121.223 0.073 0.000 2.593 284 L HA -0.005 4.335 4.340 0.001 0.000 0.287 284 L C 0.287 177.195 176.870 0.063 0.000 1.243 284 L CA 0.014 54.885 54.840 0.052 0.000 0.890 284 L CB -0.304 41.771 42.059 0.027 0.000 1.134 284 L HN 0.496 nan 8.230 nan 0.000 0.502 285 L N 4.493 125.748 121.223 0.054 0.000 2.490 285 L HA -0.002 4.338 4.340 0.001 0.000 0.274 285 L C 1.034 177.935 176.870 0.052 0.000 1.201 285 L CA -0.067 54.801 54.840 0.047 0.000 0.869 285 L CB -0.167 41.910 42.059 0.030 0.000 1.123 285 L HN 0.711 nan 8.230 nan 0.000 0.484 286 N N 2.399 121.128 118.700 0.048 0.000 2.708 286 N HA -0.180 4.560 4.740 0.001 0.000 0.249 286 N C 0.810 176.357 175.510 0.062 0.000 1.097 286 N CA 1.013 54.092 53.050 0.048 0.000 0.710 286 N CB -0.898 37.613 38.487 0.041 0.000 1.032 286 N HN 1.008 nan 8.380 nan 0.000 0.551 287 G N -0.919 107.926 108.800 0.074 0.000 3.159 287 G HA2 0.477 4.437 3.960 0.001 0.000 0.232 287 G HA3 0.477 4.437 3.960 0.001 0.000 0.232 287 G C 0.908 175.872 174.900 0.106 0.000 1.116 287 G CA 0.875 46.037 45.100 0.103 0.000 0.767 287 G HN 0.782 nan 8.290 nan 0.000 0.547 288 G N 0.246 109.092 108.800 0.075 0.000 2.760 288 G HA2 -0.083 3.878 3.960 0.001 0.000 0.246 288 G HA3 -0.083 3.878 3.960 0.001 0.000 0.246 288 G C 0.258 175.192 174.900 0.057 0.000 1.359 288 G CA -0.375 44.763 45.100 0.064 0.000 0.861 288 G HN 1.140 nan 8.290 nan 0.000 0.541 289 I N -1.363 119.234 120.570 0.046 0.000 2.938 289 I HA 0.671 4.841 4.170 0.001 0.000 0.285 289 I C 0.834 176.982 176.117 0.052 0.000 1.182 289 I CA 0.239 61.562 61.300 0.038 0.000 1.388 289 I CB 1.103 39.129 38.000 0.044 0.000 1.390 289 I HN 1.128 nan 8.210 nan 0.000 0.600 290 T N 3.103 117.681 114.554 0.039 0.000 2.893 290 T HA 0.760 5.110 4.350 0.001 0.000 0.291 290 T C -0.576 174.167 174.700 0.072 0.000 1.028 290 T CA -0.756 61.373 62.100 0.048 0.000 0.995 290 T CB 1.778 70.670 68.868 0.041 0.000 1.051 290 T HN 0.579 nan 8.240 nan 0.000 0.470 291 I N 1.505 122.113 120.570 0.064 0.000 2.582 291 I HA 0.585 4.755 4.170 0.001 0.000 0.292 291 I C -0.502 175.619 176.117 0.007 0.000 1.066 291 I CA -0.704 60.654 61.300 0.097 0.000 1.053 291 I CB 2.671 40.770 38.000 0.166 0.000 1.241 291 I HN 0.777 nan 8.210 nan 0.000 0.421 292 T N 4.239 118.785 114.554 -0.013 0.000 2.868 292 T HA 0.618 4.969 4.350 0.001 0.000 0.306 292 T C -1.078 173.529 174.700 -0.154 0.000 1.224 292 T CA -0.585 61.388 62.100 -0.210 0.000 1.012 292 T CB 2.710 71.308 68.868 -0.449 0.000 1.221 292 T HN 0.201 nan 8.240 nan 0.000 0.499 293 V N 3.246 123.014 119.914 -0.243 0.000 2.686 293 V HA 0.577 4.697 4.120 0.001 0.000 0.306 293 V C -0.849 175.120 176.094 -0.207 0.000 1.065 293 V CA -1.019 61.193 62.300 -0.146 0.000 0.894 293 V CB 2.052 33.856 31.823 -0.031 0.000 1.004 293 V HN 1.015 nan 8.190 nan 0.000 0.424 294 N N 2.876 121.426 118.700 -0.250 0.000 2.483 294 N HA 0.658 5.398 4.740 0.001 0.000 0.285 294 N C -1.438 173.991 175.510 -0.134 0.000 1.210 294 N CA -0.740 52.214 53.050 -0.161 0.000 0.931 294 N CB 1.440 39.643 38.487 -0.473 0.000 1.220 294 N HN 0.290 nan 8.380 nan 0.000 0.542 295 F N -0.221 119.715 119.950 -0.024 0.000 2.610 295 F HA 0.336 4.863 4.527 0.000 0.000 0.355 295 F C -0.849 175.090 175.800 0.232 0.000 1.140 295 F CA -0.754 57.362 58.000 0.193 0.000 1.037 295 F CB 0.904 40.199 39.000 0.492 0.000 1.287 295 F HN 0.323 nan 8.300 nan 0.000 0.457 296 W N 4.316 125.724 121.300 0.181 0.000 2.332 296 W HA 0.381 5.042 4.660 0.002 0.000 0.306 296 W C -0.939 175.551 176.519 -0.049 0.000 1.149 296 W CA -1.164 56.227 57.345 0.077 0.000 1.271 296 W CB 0.742 30.202 29.460 -0.000 0.000 1.243 296 W HN 0.380 nan 8.180 nan 0.000 0.459 297 Y N 2.002 122.439 120.300 0.229 0.000 2.468 297 Y HA 0.289 4.840 4.550 0.000 0.000 0.342 297 Y C 0.763 176.621 175.900 -0.070 0.000 1.021 297 Y CA -1.014 57.158 58.100 0.120 0.000 1.079 297 Y CB 1.591 40.162 38.460 0.185 0.000 1.226 297 Y HN 0.114 nan 8.280 nan 0.000 0.460 298 K N 1.307 121.782 120.400 0.126 0.000 2.326 298 K HA 0.287 4.608 4.320 0.001 0.000 0.275 298 K C 0.505 177.087 176.600 -0.031 0.000 1.018 298 K CA -0.207 56.088 56.287 0.014 0.000 0.962 298 K CB 0.581 33.110 32.500 0.048 0.000 0.953 298 K HN 0.933 nan 8.250 nan 0.000 0.475 299 G N 0.960 109.693 108.800 -0.111 0.000 2.667 299 G HA2 0.325 4.285 3.960 0.001 0.000 0.250 299 G HA3 0.325 4.285 3.960 0.001 0.000 0.250 299 G C -0.265 174.667 174.900 0.053 0.000 1.212 299 G CA -0.509 44.516 45.100 -0.126 0.000 0.874 299 G HN 0.707 nan 8.290 nan 0.000 0.561 300 A N 0.989 123.893 122.820 0.141 0.000 2.448 300 A HA 0.508 4.828 4.320 0.001 0.000 0.239 300 A C -1.263 176.389 177.584 0.113 0.000 1.080 300 A CA -0.655 51.487 52.037 0.175 0.000 0.779 300 A CB -0.278 18.843 19.000 0.203 0.000 1.026 300 A HN 0.641 nan 8.150 nan 0.000 0.499 301 P HA 0.128 nan 4.420 nan 0.000 0.268 301 P C -0.317 177.028 177.300 0.074 0.000 1.205 301 P CA 0.040 63.185 63.100 0.075 0.000 0.771 301 P CB 0.097 31.835 31.700 0.063 0.000 0.858 302 T N 4.893 119.488 114.554 0.069 0.000 2.908 302 T HA 0.134 4.484 4.350 0.001 0.000 0.301 302 T C -1.752 172.974 174.700 0.044 0.000 1.019 302 T CA -0.325 61.814 62.100 0.066 0.000 1.152 302 T CB -0.926 67.976 68.868 0.057 0.000 0.966 302 T HN 0.408 nan 8.240 nan 0.000 0.540 303 P HA 0.047 nan 4.420 nan 0.000 0.269 303 P C 0.564 177.867 177.300 0.005 0.000 1.205 303 P CA -0.306 62.803 63.100 0.016 0.000 0.780 303 P CB 0.604 32.303 31.700 -0.001 0.000 0.858 304 K N 0.606 121.007 120.400 0.002 0.000 1.984 304 K HA 0.038 4.358 4.320 0.001 0.000 0.209 304 K C 1.292 177.886 176.600 -0.010 0.000 1.046 304 K CA 1.689 57.976 56.287 0.001 0.000 0.934 304 K CB -0.605 31.896 32.500 0.003 0.000 0.717 304 K HN 0.459 nan 8.250 nan 0.000 0.438 305 R N 0.747 121.234 120.500 -0.022 0.000 2.599 305 R HA 0.728 5.068 4.340 0.001 0.000 0.295 305 R C -0.229 176.021 176.300 -0.084 0.000 0.963 305 R CA -0.060 56.017 56.100 -0.038 0.000 0.883 305 R CB -0.535 29.752 30.300 -0.022 0.000 1.171 305 R HN 0.281 nan 8.270 nan 0.000 0.450 306 I N 0.442 120.926 120.570 -0.143 0.000 2.638 306 I HA 0.793 4.964 4.170 0.001 0.000 0.286 306 I C 0.673 176.544 176.117 -0.410 0.000 1.088 306 I CA -0.326 60.812 61.300 -0.270 0.000 1.397 306 I CB 0.426 38.214 38.000 -0.353 0.000 1.414 306 I HN 1.172 nan 8.210 nan 0.000 0.566 307 E N 3.879 123.847 120.200 -0.387 0.000 2.202 307 E HA 0.703 5.053 4.350 0.001 0.000 0.272 307 E C -1.418 174.908 176.600 -0.457 0.000 0.951 307 E CA -0.597 55.607 56.400 -0.327 0.000 0.813 307 E CB 1.307 30.928 29.700 -0.131 0.000 1.151 307 E HN 0.801 nan 8.360 nan 0.000 0.398 308 Y N 1.362 121.652 120.300 -0.017 0.000 2.420 308 Y HA 0.537 5.088 4.550 0.001 0.000 0.334 308 Y C -1.107 174.783 175.900 -0.017 0.000 1.094 308 Y CA -2.045 56.041 58.100 -0.024 0.000 1.126 308 Y CB 1.234 39.679 38.460 -0.024 0.000 1.217 308 Y HN 0.591 nan 8.280 nan 0.000 0.462 309 P HA 0.138 nan 4.420 nan 0.000 0.270 309 P C -1.154 176.186 177.300 0.068 0.000 1.223 309 P CA -0.394 62.795 63.100 0.148 0.000 0.785 309 P CB 1.067 32.808 31.700 0.069 0.000 0.923 310 L N 1.297 122.568 121.223 0.081 0.000 2.371 310 L HA 0.170 4.510 4.340 0.001 0.000 0.272 310 L C 0.781 177.588 176.870 -0.105 0.000 1.124 310 L CA -0.052 54.757 54.840 -0.052 0.000 0.816 310 L CB 0.804 42.852 42.059 -0.019 0.000 1.129 310 L HN 0.275 nan 8.230 nan 0.000 0.448 311 K N 2.255 122.542 120.400 -0.188 0.000 2.202 311 K HA 0.385 4.706 4.320 0.001 0.000 0.264 311 K C 1.178 177.607 176.600 -0.286 0.000 1.010 311 K CA 0.087 56.256 56.287 -0.197 0.000 0.940 311 K CB 0.912 33.296 32.500 -0.194 0.000 0.983 311 K HN 0.787 nan 8.250 nan 0.000 0.475 312 A N 1.050 123.761 122.820 -0.181 0.000 1.892 312 A HA -0.275 4.045 4.320 0.001 0.000 0.218 312 A C 2.108 179.504 177.584 -0.313 0.000 1.188 312 A CA 2.559 54.478 52.037 -0.197 0.000 0.631 312 A CB -1.222 17.706 19.000 -0.121 0.000 0.822 312 A HN 1.096 nan 8.150 nan 0.000 0.447 313 H N -1.222 117.652 119.070 -0.325 0.000 2.456 313 H HA -0.032 4.525 4.556 0.001 0.000 0.296 313 H C 1.824 176.753 175.328 -0.664 0.000 1.079 313 H CA 1.579 57.236 56.048 -0.651 0.000 1.322 313 H CB -0.483 28.866 29.762 -0.688 0.000 1.388 313 H HN 0.605 nan 8.280 nan 0.000 0.538 314 Q N 0.703 119.890 119.800 -1.022 0.000 2.119 314 Q HA -0.071 4.270 4.340 0.001 0.000 0.201 314 Q C 2.031 177.805 176.000 -0.378 0.000 0.972 314 Q CA 1.319 56.747 55.803 -0.626 0.000 0.847 314 Q CB 0.036 28.450 28.738 -0.540 0.000 0.903 314 Q HN 0.554 nan 8.270 nan 0.000 0.433 315 K N 0.042 120.227 120.400 -0.359 0.000 2.097 315 K HA -0.085 4.235 4.320 0.001 0.000 0.205 315 K C 2.059 178.458 176.600 -0.336 0.000 1.050 315 K CA 0.999 57.111 56.287 -0.291 0.000 0.938 315 K CB 0.038 32.376 32.500 -0.271 0.000 0.718 315 K HN 0.008 nan 8.250 nan 0.000 0.442 316 V N 1.403 121.078 119.914 -0.398 0.000 2.343 316 V HA -0.257 3.863 4.120 0.001 0.000 0.247 316 V C 2.332 178.313 176.094 -0.188 0.000 1.051 316 V CA 2.024 64.103 62.300 -0.368 0.000 1.036 316 V CB -0.631 30.984 31.823 -0.347 0.000 0.654 316 V HN 0.348 nan 8.190 nan 0.000 0.451 317 A N -0.053 122.643 122.820 -0.207 0.000 1.908 317 A HA -0.193 4.128 4.320 0.001 0.000 0.218 317 A C 2.179 179.740 177.584 -0.040 0.000 1.181 317 A CA 2.013 54.025 52.037 -0.042 0.000 0.627 317 A CB -0.521 18.452 19.000 -0.045 0.000 0.818 317 A HN 0.517 nan 8.150 nan 0.000 0.445 318 I N -0.934 119.576 120.570 -0.100 0.000 2.163 318 I HA -0.304 3.867 4.170 0.001 0.000 0.240 318 I C 2.781 178.858 176.117 -0.066 0.000 1.081 318 I CA 1.640 62.894 61.300 -0.077 0.000 1.353 318 I CB -0.389 37.550 38.000 -0.101 0.000 1.054 318 I HN 0.343 nan 8.210 nan 0.000 0.407 319 M N 0.017 119.550 119.600 -0.113 0.000 2.080 319 M HA -0.231 4.249 4.480 0.001 0.000 0.260 319 M C 2.514 178.817 176.300 0.005 0.000 1.068 319 M CA 1.911 57.161 55.300 -0.083 0.000 1.109 319 M CB -0.556 31.931 32.600 -0.188 0.000 1.342 319 M HN 0.120 nan 8.290 nan 0.000 0.405 320 R N 0.126 120.649 120.500 0.037 0.000 2.103 320 R HA -0.145 4.195 4.340 0.001 0.000 0.242 320 R C 1.978 178.305 176.300 0.045 0.000 1.142 320 R CA 1.470 57.617 56.100 0.078 0.000 0.960 320 R CB -0.646 29.726 30.300 0.120 0.000 0.858 320 R HN 0.444 nan 8.270 nan 0.000 0.439 321 N N 0.594 119.313 118.700 0.032 0.000 2.120 321 N HA -0.112 4.629 4.740 0.001 0.000 0.188 321 N C 1.777 177.309 175.510 0.036 0.000 1.024 321 N CA 1.020 54.088 53.050 0.030 0.000 0.852 321 N CB -0.134 38.366 38.487 0.021 0.000 1.003 321 N HN 0.122 nan 8.380 nan 0.000 0.424 322 I N 1.888 122.474 120.570 0.027 0.000 2.163 322 I HA -0.205 3.965 4.170 0.001 0.000 0.243 322 I C 1.989 178.148 176.117 0.070 0.000 1.085 322 I CA 1.176 62.496 61.300 0.034 0.000 1.347 322 I CB -1.142 36.865 38.000 0.013 0.000 1.044 322 I HN 0.231 nan 8.210 nan 0.000 0.408 323 E N 0.797 121.047 120.200 0.084 0.000 2.051 323 E HA -0.225 4.126 4.350 0.001 0.000 0.192 323 E C 2.201 178.925 176.600 0.206 0.000 0.991 323 E CA 1.243 57.727 56.400 0.140 0.000 0.799 323 E CB -0.078 29.697 29.700 0.126 0.000 0.748 323 E HN 0.479 nan 8.360 nan 0.000 0.449 324 K N 0.296 120.761 120.400 0.108 0.000 2.026 324 K HA -0.126 4.195 4.320 0.001 0.000 0.208 324 K C 2.207 178.911 176.600 0.174 0.000 1.048 324 K CA 1.378 57.741 56.287 0.128 0.000 0.929 324 K CB -0.144 32.380 32.500 0.039 0.000 0.713 324 K HN 0.109 nan 8.250 nan 0.000 0.439 325 M N 0.348 120.013 119.600 0.109 0.000 2.108 325 M HA -0.191 4.289 4.480 0.001 0.000 0.261 325 M C 2.018 178.369 176.300 0.086 0.000 1.066 325 M CA 1.220 56.570 55.300 0.083 0.000 1.107 325 M CB -0.177 32.457 32.600 0.056 0.000 1.356 325 M HN 0.066 nan 8.290 nan 0.000 0.406 326 L N 0.000 121.283 121.223 0.099 0.000 2.046 326 L HA -0.067 4.274 4.340 0.001 0.000 0.208 326 L C 2.570 179.479 176.870 0.065 0.000 1.077 326 L CA 1.924 56.811 54.840 0.079 0.000 0.747 326 L CB -1.744 40.367 42.059 0.088 0.000 0.896 326 L HN 0.326 nan 8.230 nan 0.000 0.432 327 G N -1.422 107.443 108.800 0.109 0.000 2.422 327 G HA2 -0.231 3.730 3.960 0.001 0.000 0.218 327 G HA3 -0.231 3.730 3.960 0.001 0.000 0.218 327 G C 1.534 176.414 174.900 -0.033 0.000 1.146 327 G CA 0.621 45.683 45.100 -0.063 0.000 0.769 327 G HN 0.454 nan 8.290 nan 0.000 0.547 328 E N 0.308 120.538 120.200 0.050 0.000 2.076 328 E HA 0.115 4.465 4.350 0.001 0.000 0.190 328 E C 2.940 179.552 176.600 0.019 0.000 0.979 328 E CA 0.537 56.959 56.400 0.037 0.000 0.807 328 E CB -0.097 29.638 29.700 0.059 0.000 0.761 328 E HN 0.379 nan 8.360 nan 0.000 0.454 329 A N 1.408 124.243 122.820 0.025 0.000 1.858 329 A HA -0.148 4.172 4.320 0.001 0.000 0.216 329 A C 2.152 179.740 177.584 0.007 0.000 1.190 329 A CA 1.096 53.144 52.037 0.018 0.000 0.617 329 A CB -0.698 18.317 19.000 0.024 0.000 0.827 329 A HN 0.138 nan 8.150 nan 0.000 0.443 330 L N -1.013 120.211 121.223 0.001 0.000 2.456 330 L HA 0.058 4.398 4.340 0.001 0.000 0.224 330 L C 1.850 178.707 176.870 -0.022 0.000 1.148 330 L CA 0.580 55.414 54.840 -0.009 0.000 0.825 330 L CB -0.612 41.439 42.059 -0.013 0.000 0.937 330 L HN 0.632 nan 8.230 nan 0.000 0.450 331 G N 1.100 109.885 108.800 -0.025 0.000 2.166 331 G HA2 -0.366 3.594 3.960 0.001 0.000 0.260 331 G HA3 -0.366 3.594 3.960 0.001 0.000 0.260 331 G C 0.046 174.915 174.900 -0.052 0.000 0.986 331 G CA 0.617 45.699 45.100 -0.030 0.000 0.683 331 G HN 0.571 nan 8.290 nan 0.000 0.527 332 N N -1.091 117.562 118.700 -0.078 0.000 2.777 332 N HA 0.418 5.159 4.740 0.001 0.000 0.260 332 N C -1.169 174.248 175.510 -0.155 0.000 1.113 332 N CA -0.714 52.272 53.050 -0.107 0.000 0.996 332 N CB 1.480 39.918 38.487 -0.081 0.000 1.584 332 N HN -0.122 nan 8.380 nan 0.000 0.573 333 P HA -0.203 nan 4.420 nan 0.000 0.218 333 P C 0.701 177.925 177.300 -0.128 0.000 1.148 333 P CA 1.252 64.165 63.100 -0.313 0.000 0.822 333 P CB 0.416 31.891 31.700 -0.375 0.000 0.784 334 Q N -0.337 119.364 119.800 -0.165 0.000 2.364 334 Q HA -0.107 4.234 4.340 0.001 0.000 0.207 334 Q C 1.880 177.849 176.000 -0.051 0.000 0.970 334 Q CA 0.795 56.517 55.803 -0.135 0.000 0.888 334 Q CB -0.156 28.464 28.738 -0.197 0.000 0.951 334 Q HN 0.448 nan 8.270 nan 0.000 0.469 335 E N -0.658 119.513 120.200 -0.048 0.000 2.478 335 E HA -0.048 4.302 4.350 0.001 0.000 0.194 335 E C 1.636 178.244 176.600 0.014 0.000 1.045 335 E CA -0.060 56.331 56.400 -0.016 0.000 0.868 335 E CB 0.496 30.182 29.700 -0.024 0.000 0.885 335 E HN 0.138 nan 8.360 nan 0.000 0.505 336 V N 0.552 120.483 119.914 0.029 0.000 2.261 336 V HA -0.235 3.885 4.120 0.001 0.000 0.246 336 V C 2.350 178.495 176.094 0.085 0.000 1.047 336 V CA 2.159 64.502 62.300 0.072 0.000 1.015 336 V CB -0.922 30.979 31.823 0.130 0.000 0.642 336 V HN 0.395 nan 8.190 nan 0.000 0.446 337 G N 0.456 109.315 108.800 0.097 0.000 2.459 337 G HA2 -0.200 3.760 3.960 0.001 0.000 0.217 337 G HA3 -0.200 3.760 3.960 0.001 0.000 0.217 337 G C -0.182 174.760 174.900 0.069 0.000 1.183 337 G CA 1.221 46.378 45.100 0.095 0.000 0.776 337 G HN 0.508 nan 8.290 nan 0.000 0.552 338 P HA -0.091 nan 4.420 nan 0.000 0.215 338 P C 2.104 179.429 177.300 0.042 0.000 1.157 338 P CA 0.651 63.776 63.100 0.041 0.000 0.868 338 P CB -0.140 31.576 31.700 0.027 0.000 0.788 339 L N -1.205 120.043 121.223 0.042 0.000 2.017 339 L HA -0.177 4.163 4.340 0.001 0.000 0.208 339 L C 2.267 179.169 176.870 0.052 0.000 1.073 339 L CA 1.599 56.465 54.840 0.043 0.000 0.745 339 L CB -0.791 41.291 42.059 0.039 0.000 0.894 339 L HN -0.108 nan 8.230 nan 0.000 0.432 340 L N -0.190 121.069 121.223 0.059 0.000 2.042 340 L HA -0.258 4.082 4.340 0.001 0.000 0.210 340 L C 2.418 179.327 176.870 0.066 0.000 1.076 340 L CA 1.353 56.230 54.840 0.062 0.000 0.749 340 L CB -0.830 41.272 42.059 0.072 0.000 0.893 340 L HN 0.421 nan 8.230 nan 0.000 0.432 341 N N -0.614 118.125 118.700 0.065 0.000 2.120 341 N HA -0.148 4.593 4.740 0.001 0.000 0.188 341 N C 1.801 177.348 175.510 0.063 0.000 1.024 341 N CA 1.891 54.979 53.050 0.064 0.000 0.852 341 N CB -0.344 38.176 38.487 0.056 0.000 1.003 341 N HN 0.299 nan 8.380 nan 0.000 0.424 342 T N 1.694 116.282 114.554 0.056 0.000 2.746 342 T HA -0.058 4.292 4.350 0.001 0.000 0.267 342 T C 2.061 176.803 174.700 0.069 0.000 1.039 342 T CA 0.868 62.999 62.100 0.052 0.000 1.142 342 T CB -0.077 68.817 68.868 0.042 0.000 0.866 342 T HN 0.208 nan 8.240 nan 0.000 0.444 343 M N 0.429 120.078 119.600 0.082 0.000 2.108 343 M HA -0.036 4.444 4.480 0.001 0.000 0.261 343 M C 2.268 178.684 176.300 0.195 0.000 1.066 343 M CA 1.627 57.001 55.300 0.122 0.000 1.107 343 M CB -0.284 32.379 32.600 0.104 0.000 1.356 343 M HN 0.411 nan 8.290 nan 0.000 0.406 344 I N -2.656 118.015 120.570 0.169 0.000 3.265 344 I HA 0.076 4.247 4.170 0.001 0.000 0.282 344 I C 0.163 176.363 176.117 0.139 0.000 1.207 344 I CA 0.015 61.451 61.300 0.228 0.000 1.449 344 I CB -0.103 38.000 38.000 0.172 0.000 1.121 344 I HN -0.144 nan 8.210 nan 0.000 0.442 345 K N 2.850 123.303 120.400 0.089 0.000 2.430 345 K HA 0.220 4.540 4.320 0.001 0.000 0.280 345 K C 1.083 177.703 176.600 0.034 0.000 1.063 345 K CA 0.966 57.287 56.287 0.056 0.000 1.071 345 K CB 0.069 32.595 32.500 0.043 0.000 0.899 345 K HN 0.575 nan 8.250 nan 0.000 0.473 346 G N 2.908 111.721 108.800 0.022 0.000 2.189 346 G HA2 -0.340 3.621 3.960 0.001 0.000 0.267 346 G HA3 -0.340 3.621 3.960 0.001 0.000 0.267 346 G C 0.783 175.658 174.900 -0.041 0.000 0.975 346 G CA 0.639 45.736 45.100 -0.005 0.000 0.644 346 G HN 0.702 nan 8.290 nan 0.000 0.537 347 R N -2.443 118.027 120.500 -0.050 0.000 2.350 347 R HA 0.328 4.669 4.340 0.001 0.000 0.199 347 R C 1.321 177.410 176.300 -0.352 0.000 0.876 347 R CA 0.659 56.638 56.100 -0.203 0.000 1.062 347 R CB 0.340 30.526 30.300 -0.190 0.000 1.263 347 R HN 0.385 nan 8.270 nan 0.000 0.641 348 Y N 0.579 120.884 120.300 0.008 0.000 2.563 348 Y HA 0.221 4.772 4.550 0.001 0.000 0.250 348 Y C 0.214 176.120 175.900 0.010 0.000 1.126 348 Y CA -0.934 57.170 58.100 0.007 0.000 1.231 348 Y CB 0.529 38.993 38.460 0.007 0.000 1.288 348 Y HN 0.080 nan 8.280 nan 0.000 0.537 349 N N 0.000 118.780 118.700 0.134 0.000 1.763 349 N HA 0.000 4.740 4.740 0.001 0.000 0.220 349 N CA 0.000 53.104 53.050 0.090 0.000 0.885 349 N CB 0.000 38.537 38.487 0.084 0.000 1.341 349 N HN 0.000 nan 8.380 nan 0.000 0.667