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 2gc4_1_E DATA FIRST_RESID 5 DATA SEQUENCE EAETQAQETQ GQAAARAAAA DLAAGQDDEP RILEAPAPDA RRVYVNDPAH DATA SEQUENCE FAAVTQQFVI DGEAGRVIGM IDGGFLPNPV VADDGSFIAH ASTVFSRIAR DATA SEQUENCE GERTDYVEVF DPVTLLPTAD IELPDAPRFL VGTYPWMTSL TPDGKTLLFY DATA SEQUENCE QFSPAPAVGV VDLEGKAFKR MLDVPDcYHI FPTAPDTFFM HcRDGSLAKV DATA SEQUENCE AFGTEGTPEI THTEVFHPED EFLINHPAYS QKAGRLVWPT YTGKIHQIDL DATA SEQUENCE SSGDAKFLPA VEALTEAERA DGWRPGGWQQ VAYHRALDRI YLLVDQRDEW DATA SEQUENCE RHKTASRFVV VLDAKTGERL AKFEMGHEID SINVSQDEKP LLYALSTGDK DATA SEQUENCE TLYIHDAESG EELRSVNQLG HGPQVITTAD MG 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.584 176.600 -0.026 0.000 1.382 5 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 5 E CB 0.000 29.687 29.700 -0.022 0.000 0.812 6 A N 1.763 124.565 122.820 -0.031 0.000 2.354 6 A HA 0.495 4.790 4.320 -0.041 0.000 0.281 6 A C -0.562 176.999 177.584 -0.038 0.000 1.174 6 A CA -0.042 51.978 52.037 -0.029 0.000 0.828 6 A CB 0.230 19.214 19.000 -0.026 0.000 1.099 6 A HN 0.226 nan 8.150 nan 0.000 0.516 7 E N 1.619 121.799 120.200 -0.033 0.000 2.249 7 E HA 0.363 4.688 4.350 -0.041 0.000 0.280 7 E C 0.416 176.993 176.600 -0.038 0.000 1.016 7 E CA -0.310 56.067 56.400 -0.038 0.000 0.830 7 E CB 1.173 30.854 29.700 -0.030 0.000 1.081 7 E HN 0.777 nan 8.360 nan 0.000 0.395 8 T N -0.244 114.279 114.554 -0.051 0.000 2.874 8 T HA 0.067 4.392 4.350 -0.041 0.000 0.281 8 T C 1.147 175.824 174.700 -0.038 0.000 0.994 8 T CA -0.566 61.504 62.100 -0.049 0.000 1.015 8 T CB 1.301 70.122 68.868 -0.078 0.000 1.028 8 T HN 0.421 nan 8.240 nan 0.000 0.523 9 Q N 0.404 120.186 119.800 -0.030 0.000 2.077 9 Q HA -0.192 4.123 4.340 -0.041 0.000 0.206 9 Q C 2.639 178.621 176.000 -0.031 0.000 0.989 9 Q CA 1.855 57.643 55.803 -0.026 0.000 0.853 9 Q CB -0.682 28.043 28.738 -0.021 0.000 0.907 9 Q HN 0.922 nan 8.270 nan 0.000 0.418 10 A N 0.877 123.674 122.820 -0.039 0.000 1.883 10 A HA -0.264 4.031 4.320 -0.041 0.000 0.217 10 A C 1.972 179.533 177.584 -0.039 0.000 1.186 10 A CA 1.575 53.588 52.037 -0.040 0.000 0.624 10 A CB -0.564 18.407 19.000 -0.049 0.000 0.822 10 A HN 0.380 nan 8.150 nan 0.000 0.444 11 Q N -1.021 118.752 119.800 -0.046 0.000 2.030 11 Q HA -0.254 4.061 4.340 -0.041 0.000 0.204 11 Q C 2.192 178.173 176.000 -0.033 0.000 0.986 11 Q CA 1.815 57.593 55.803 -0.043 0.000 0.843 11 Q CB -0.223 28.485 28.738 -0.049 0.000 0.904 11 Q HN 0.852 nan 8.270 nan 0.000 0.420 12 E N -0.272 119.910 120.200 -0.030 0.000 2.097 12 E HA -0.200 4.125 4.350 -0.041 0.000 0.196 12 E C 1.785 178.373 176.600 -0.021 0.000 1.000 12 E CA 1.732 58.118 56.400 -0.023 0.000 0.804 12 E CB 0.138 29.826 29.700 -0.021 0.000 0.740 12 E HN 0.284 nan 8.360 nan 0.000 0.454 13 T N 0.671 115.212 114.554 -0.022 0.000 2.737 13 T HA -0.172 4.153 4.350 -0.041 0.000 0.265 13 T C 1.815 176.503 174.700 -0.019 0.000 1.038 13 T CA 1.499 63.587 62.100 -0.019 0.000 1.144 13 T CB -0.235 68.621 68.868 -0.020 0.000 0.866 13 T HN 0.285 nan 8.240 nan 0.000 0.434 14 Q N 0.457 120.244 119.800 -0.022 0.000 2.061 14 Q HA -0.049 4.266 4.340 -0.041 0.000 0.204 14 Q C 2.777 178.766 176.000 -0.019 0.000 0.984 14 Q CA 1.480 57.270 55.803 -0.021 0.000 0.846 14 Q CB -0.551 28.172 28.738 -0.026 0.000 0.902 14 Q HN 0.593 nan 8.270 nan 0.000 0.421 15 G N 0.609 109.397 108.800 -0.020 0.000 2.422 15 G HA2 -0.276 3.659 3.960 -0.041 0.000 0.218 15 G HA3 -0.276 3.659 3.960 -0.041 0.000 0.218 15 G C 1.265 176.156 174.900 -0.014 0.000 1.146 15 G CA 0.595 45.684 45.100 -0.017 0.000 0.769 15 G HN 0.274 nan 8.290 nan 0.000 0.547 16 Q N 0.018 119.810 119.800 -0.014 0.000 2.079 16 Q HA 0.085 4.400 4.340 -0.041 0.000 0.200 16 Q C 3.038 179.031 176.000 -0.011 0.000 0.974 16 Q CA 1.105 56.901 55.803 -0.012 0.000 0.840 16 Q CB -0.222 28.508 28.738 -0.012 0.000 0.898 16 Q HN 0.463 nan 8.270 nan 0.000 0.430 17 A N 1.158 123.971 122.820 -0.012 0.000 1.877 17 A HA -0.177 4.118 4.320 -0.041 0.000 0.216 17 A C 2.307 179.885 177.584 -0.010 0.000 1.186 17 A CA 1.712 53.742 52.037 -0.011 0.000 0.620 17 A CB -0.956 18.037 19.000 -0.012 0.000 0.822 17 A HN 0.411 nan 8.150 nan 0.000 0.443 18 A N -0.168 122.645 122.820 -0.011 0.000 1.908 18 A HA 0.097 4.392 4.320 -0.041 0.000 0.218 18 A C 2.508 180.087 177.584 -0.009 0.000 1.181 18 A CA 2.317 54.348 52.037 -0.010 0.000 0.627 18 A CB -1.047 17.946 19.000 -0.011 0.000 0.818 18 A HN 1.128 nan 8.150 nan 0.000 0.445 19 A N -0.640 122.175 122.820 -0.009 0.000 1.933 19 A HA -0.144 4.151 4.320 -0.041 0.000 0.218 19 A C 2.212 179.792 177.584 -0.007 0.000 1.175 19 A CA 1.841 53.873 52.037 -0.008 0.000 0.628 19 A CB -0.414 18.581 19.000 -0.008 0.000 0.814 19 A HN 0.495 nan 8.150 nan 0.000 0.444 20 R N -0.438 120.058 120.500 -0.007 0.000 2.070 20 R HA -0.063 4.252 4.340 -0.041 0.000 0.233 20 R C 2.455 178.751 176.300 -0.006 0.000 1.137 20 R CA 1.599 57.695 56.100 -0.006 0.000 0.945 20 R CB -0.529 29.767 30.300 -0.007 0.000 0.845 20 R HN 0.491 nan 8.270 nan 0.000 0.430 21 A N 0.384 123.201 122.820 -0.006 0.000 1.883 21 A HA -0.154 4.141 4.320 -0.041 0.000 0.217 21 A C 2.327 179.908 177.584 -0.005 0.000 1.186 21 A CA 1.887 53.920 52.037 -0.006 0.000 0.624 21 A CB -1.061 17.936 19.000 -0.006 0.000 0.822 21 A HN 0.460 nan 8.150 nan 0.000 0.444 22 A N -0.179 122.638 122.820 -0.005 0.000 1.908 22 A HA 0.106 4.401 4.320 -0.041 0.000 0.218 22 A C 2.528 180.109 177.584 -0.004 0.000 1.181 22 A CA 2.345 54.379 52.037 -0.005 0.000 0.627 22 A CB -1.096 17.901 19.000 -0.005 0.000 0.818 22 A HN 1.134 nan 8.150 nan 0.000 0.445 23 A N -0.210 122.607 122.820 -0.005 0.000 1.902 23 A HA 0.129 4.424 4.320 -0.041 0.000 0.217 23 A C 2.516 180.098 177.584 -0.004 0.000 1.181 23 A CA 2.244 54.278 52.037 -0.004 0.000 0.623 23 A CB -1.033 17.964 19.000 -0.004 0.000 0.818 23 A HN 1.098 nan 8.150 nan 0.000 0.443 24 A N -0.252 122.566 122.820 -0.004 0.000 1.898 24 A HA -0.175 4.121 4.320 -0.041 0.000 0.216 24 A C 1.834 179.416 177.584 -0.003 0.000 1.181 24 A CA 1.714 53.749 52.037 -0.003 0.000 0.620 24 A CB -0.562 18.436 19.000 -0.003 0.000 0.819 24 A HN 0.507 nan 8.150 nan 0.000 0.442 25 D N -0.108 120.290 120.400 -0.003 0.000 2.104 25 D HA -0.151 4.464 4.640 -0.041 0.000 0.194 25 D C 1.974 178.272 176.300 -0.002 0.000 0.994 25 D CA 1.115 55.113 54.000 -0.003 0.000 0.830 25 D CB -0.300 40.499 40.800 -0.003 0.000 0.959 25 D HN 0.406 nan 8.370 nan 0.000 0.452 26 L N 0.853 122.074 121.223 -0.003 0.000 1.989 26 L HA -0.238 4.077 4.340 -0.041 0.000 0.211 26 L C 2.514 179.383 176.870 -0.002 0.000 1.071 26 L CA 1.537 56.376 54.840 -0.002 0.000 0.749 26 L CB -0.339 41.719 42.059 -0.003 0.000 0.890 26 L HN -0.037 nan 8.230 nan 0.000 0.431 27 A N -0.253 122.566 122.820 -0.002 0.000 1.892 27 A HA -0.246 4.050 4.320 -0.041 0.000 0.218 27 A C 2.254 179.837 177.584 -0.002 0.000 1.188 27 A CA 1.916 53.952 52.037 -0.002 0.000 0.631 27 A CB -0.854 18.145 19.000 -0.002 0.000 0.822 27 A HN 0.553 nan 8.150 nan 0.000 0.447 28 A N -1.682 121.137 122.820 -0.002 0.000 2.239 28 A HA 0.380 4.675 4.320 -0.041 0.000 0.209 28 A C 1.793 179.376 177.584 -0.001 0.000 1.171 28 A CA 1.262 53.298 52.037 -0.002 0.000 0.768 28 A CB -1.206 17.793 19.000 -0.002 0.000 0.790 28 A HN 2.051 nan 8.150 nan 0.000 0.478 29 G N -1.165 107.634 108.800 -0.002 0.000 2.198 29 G HA2 -0.242 3.694 3.960 -0.041 0.000 0.257 29 G HA3 -0.242 3.694 3.960 -0.041 0.000 0.257 29 G C 0.052 174.951 174.900 -0.001 0.000 1.042 29 G CA 0.347 45.447 45.100 -0.001 0.000 0.791 29 G HN 0.585 nan 8.290 nan 0.000 0.502 30 Q N 0.717 120.516 119.800 -0.001 0.000 2.294 30 Q HA 0.312 4.627 4.340 -0.041 0.000 0.257 30 Q C -0.115 175.884 176.000 -0.001 0.000 0.955 30 Q CA -0.305 55.497 55.803 -0.001 0.000 0.936 30 Q CB 0.655 29.392 28.738 -0.002 0.000 1.188 30 Q HN 0.390 nan 8.270 nan 0.000 0.420 31 D N 2.240 122.640 120.400 -0.001 0.000 2.399 31 D HA 0.079 4.694 4.640 -0.041 0.000 0.241 31 D C -0.743 175.556 176.300 -0.001 0.000 1.133 31 D CA 0.253 54.252 54.000 -0.001 0.000 0.890 31 D CB 0.638 41.438 40.800 -0.001 0.000 1.201 31 D HN 0.277 nan 8.370 nan 0.000 0.432 32 D N 1.367 121.766 120.400 -0.001 0.000 2.295 32 D HA 0.197 4.812 4.640 -0.041 0.000 0.248 32 D C -0.189 176.110 176.300 -0.001 0.000 1.154 32 D CA -0.015 53.984 54.000 -0.002 0.000 0.857 32 D CB 0.866 41.665 40.800 -0.002 0.000 1.117 32 D HN 0.149 nan 8.370 nan 0.000 0.468 33 E N 2.340 122.539 120.200 -0.001 0.000 2.795 33 E HA 0.310 4.636 4.350 -0.041 0.000 0.226 33 E C -2.417 174.183 176.600 -0.001 0.000 1.088 33 E CA -1.786 54.613 56.400 -0.001 0.000 0.812 33 E CB 0.646 30.346 29.700 -0.000 0.000 1.328 33 E HN 0.145 nan 8.360 nan 0.000 0.410 34 P HA 0.070 nan 4.420 nan 0.000 0.264 34 P C -0.676 176.623 177.300 -0.000 0.000 1.179 34 P CA 0.278 63.378 63.100 -0.001 0.000 0.763 34 P CB 0.454 32.154 31.700 -0.001 0.000 0.806 35 R N 1.122 121.622 120.500 -0.000 0.000 2.747 35 R HA 0.582 4.897 4.340 -0.041 0.000 0.272 35 R C -1.271 175.030 176.300 0.000 0.000 1.032 35 R CA -1.041 55.060 56.100 0.001 0.000 0.896 35 R CB 0.821 31.121 30.300 0.001 0.000 1.253 35 R HN 0.176 nan 8.270 nan 0.000 0.461 36 I N 2.604 123.175 120.570 0.002 0.000 2.312 36 I HA 0.220 4.365 4.170 -0.041 0.000 0.291 36 I C 0.313 176.431 176.117 0.002 0.000 1.031 36 I CA -0.754 60.547 61.300 0.002 0.000 1.293 36 I CB 0.998 39.000 38.000 0.004 0.000 1.403 36 I HN 0.301 nan 8.210 nan 0.000 0.484 37 L N 6.227 127.449 121.223 -0.001 0.000 2.476 37 L HA 0.278 4.593 4.340 -0.041 0.000 0.255 37 L C 0.398 177.268 176.870 0.001 0.000 1.218 37 L CA -0.221 54.618 54.840 -0.001 0.000 0.819 37 L CB 0.301 42.357 42.059 -0.005 0.000 1.119 37 L HN 0.580 nan 8.230 nan 0.000 0.485 38 E N 0.092 120.293 120.200 0.002 0.000 2.212 38 E HA 0.539 4.864 4.350 -0.041 0.000 0.268 38 E C -0.838 175.762 176.600 0.000 0.000 0.902 38 E CA -0.884 55.519 56.400 0.006 0.000 0.779 38 E CB 2.094 31.800 29.700 0.011 0.000 1.172 38 E HN 0.651 nan 8.360 nan 0.000 0.409 39 A N 3.352 126.172 122.820 -0.000 0.000 2.332 39 A HA 0.417 4.713 4.320 -0.041 0.000 0.258 39 A C -2.215 175.367 177.584 -0.004 0.000 1.087 39 A CA -1.050 50.981 52.037 -0.010 0.000 0.802 39 A CB -0.265 18.725 19.000 -0.017 0.000 1.042 39 A HN 0.334 nan 8.150 nan 0.000 0.489 40 P HA 0.306 nan 4.420 nan 0.000 0.270 40 P C -0.158 177.143 177.300 0.002 0.000 1.223 40 P CA 0.193 63.290 63.100 -0.005 0.000 0.785 40 P CB 0.468 32.161 31.700 -0.013 0.000 0.923 41 A N 3.729 126.555 122.820 0.010 0.000 2.520 41 A HA 0.284 4.579 4.320 -0.041 0.000 0.235 41 A C -1.827 175.768 177.584 0.019 0.000 1.065 41 A CA -0.759 51.290 52.037 0.020 0.000 0.764 41 A CB -1.293 17.720 19.000 0.021 0.000 1.002 41 A HN 0.440 nan 8.150 nan 0.000 0.502 42 P HA 0.269 nan 4.420 nan 0.000 0.268 42 P C -1.096 176.223 177.300 0.032 0.000 1.205 42 P CA 0.114 63.236 63.100 0.036 0.000 0.771 42 P CB 0.865 32.606 31.700 0.067 0.000 0.858 43 D N 0.381 120.798 120.400 0.029 0.000 2.732 43 D HA 0.434 5.050 4.640 -0.041 0.000 0.292 43 D C 0.867 177.193 176.300 0.043 0.000 1.135 43 D CA -0.963 53.055 54.000 0.031 0.000 1.071 43 D CB 0.032 40.846 40.800 0.023 0.000 1.457 43 D HN 0.149 nan 8.370 nan 0.000 0.547 44 A N -0.713 122.134 122.820 0.045 0.000 2.070 44 A HA -0.113 4.182 4.320 -0.041 0.000 0.220 44 A C 1.639 179.274 177.584 0.086 0.000 1.159 44 A CA 0.969 53.042 52.037 0.060 0.000 0.656 44 A CB -0.531 18.500 19.000 0.051 0.000 0.800 44 A HN 0.334 nan 8.150 nan 0.000 0.453 45 R N -0.491 120.054 120.500 0.074 0.000 2.334 45 R HA 0.118 4.433 4.340 -0.041 0.000 0.220 45 R C 0.619 176.963 176.300 0.074 0.000 0.917 45 R CA -0.018 56.144 56.100 0.102 0.000 1.073 45 R CB -0.580 29.762 30.300 0.070 0.000 1.056 45 R HN 0.559 nan 8.270 nan 0.000 0.506 46 R N 0.866 121.377 120.500 0.018 0.000 2.390 46 R HA 0.276 4.591 4.340 -0.041 0.000 0.291 46 R C -0.900 175.317 176.300 -0.139 0.000 1.070 46 R CA -0.056 55.987 56.100 -0.095 0.000 1.014 46 R CB 1.044 31.275 30.300 -0.114 0.000 1.007 46 R HN -0.125 nan 8.270 nan 0.000 0.466 47 V N 5.576 125.300 119.914 -0.316 0.000 2.789 47 V HA 0.474 4.569 4.120 -0.041 0.000 0.311 47 V C -1.746 174.103 176.094 -0.408 0.000 1.073 47 V CA -0.688 61.392 62.300 -0.367 0.000 0.921 47 V CB 1.846 33.189 31.823 -0.800 0.000 1.009 47 V HN 0.752 nan 8.190 nan 0.000 0.426 48 Y N 4.020 124.223 120.300 -0.162 0.000 2.377 48 Y HA 0.724 5.249 4.550 -0.042 0.000 0.339 48 Y C 0.027 175.883 175.900 -0.073 0.000 1.011 48 Y CA -0.774 57.271 58.100 -0.091 0.000 1.093 48 Y CB 2.185 40.605 38.460 -0.067 0.000 1.201 48 Y HN 0.403 nan 8.280 nan 0.000 0.455 49 V N 3.603 123.586 119.914 0.115 0.000 2.483 49 V HA 0.355 4.450 4.120 -0.041 0.000 0.297 49 V C -0.881 175.317 176.094 0.174 0.000 1.027 49 V CA -1.107 61.251 62.300 0.097 0.000 0.855 49 V CB 1.543 33.380 31.823 0.023 0.000 0.995 49 V HN 0.726 nan 8.190 nan 0.000 0.424 50 N N 2.538 121.308 118.700 0.115 0.000 2.430 50 N HA 0.462 5.177 4.740 -0.041 0.000 0.292 50 N C -0.985 174.562 175.510 0.062 0.000 1.051 50 N CA -0.487 52.619 53.050 0.093 0.000 0.917 50 N CB 1.471 39.995 38.487 0.061 0.000 1.164 50 N HN 0.725 nan 8.380 nan 0.000 0.484 51 D N 2.349 122.791 120.400 0.070 0.000 2.472 51 D HA 0.348 4.963 4.640 -0.041 0.000 0.234 51 D C -2.132 174.142 176.300 -0.044 0.000 1.088 51 D CA -2.261 51.749 54.000 0.017 0.000 0.882 51 D CB 1.335 42.217 40.800 0.137 0.000 1.037 51 D HN 0.258 nan 8.370 nan 0.000 0.520 52 P HA 0.088 nan 4.420 nan 0.000 0.234 52 P C 0.169 177.372 177.300 -0.162 0.000 1.167 52 P CA 0.600 63.605 63.100 -0.158 0.000 0.763 52 P CB 0.075 31.621 31.700 -0.258 0.000 0.835 53 A N -0.141 122.565 122.820 -0.190 0.000 2.704 53 A HA -0.255 4.040 4.320 -0.041 0.000 0.299 53 A C 0.199 177.690 177.584 -0.154 0.000 1.507 53 A CA 0.971 52.926 52.037 -0.137 0.000 0.776 53 A CB -2.810 16.232 19.000 0.070 0.000 1.027 53 A HN 0.484 nan 8.150 nan 0.000 0.475 54 H N -2.841 116.083 119.070 -0.244 0.000 2.692 54 H HA -0.242 4.289 4.556 -0.042 0.000 0.316 54 H C 0.577 175.786 175.328 -0.197 0.000 1.176 54 H CA 1.670 57.498 56.048 -0.366 0.000 1.142 54 H CB -2.177 27.489 29.762 -0.161 0.000 1.475 54 H HN 1.598 nan 8.280 nan 0.000 0.423 55 F N -4.152 115.857 119.950 0.099 0.000 2.926 55 F HA -0.223 4.278 4.527 -0.043 0.000 0.288 55 F C 1.384 177.354 175.800 0.284 0.000 0.756 55 F CA 0.200 58.317 58.000 0.196 0.000 1.292 55 F CB -1.859 37.260 39.000 0.199 0.000 1.482 55 F HN 0.573 nan 8.300 nan 0.000 0.400 56 A N 0.328 123.325 122.820 0.294 0.000 2.425 56 A HA 0.671 4.966 4.320 -0.041 0.000 0.242 56 A C 1.491 179.243 177.584 0.280 0.000 1.077 56 A CA 0.244 52.401 52.037 0.200 0.000 0.781 56 A CB 0.424 19.477 19.000 0.088 0.000 1.020 56 A HN 0.961 nan 8.150 nan 0.000 0.494 57 A N 0.937 123.837 122.820 0.133 0.000 2.070 57 A HA 0.271 4.566 4.320 -0.041 0.000 0.220 57 A C 1.007 178.717 177.584 0.210 0.000 1.159 57 A CA 1.778 53.887 52.037 0.119 0.000 0.656 57 A CB -0.977 18.011 19.000 -0.019 0.000 0.800 57 A HN 1.956 nan 8.150 nan 0.000 0.453 58 V N -3.018 116.989 119.914 0.155 0.000 2.735 58 V HA 0.805 4.900 4.120 -0.041 0.000 0.310 58 V C -0.473 175.689 176.094 0.114 0.000 1.061 58 V CA -0.019 62.360 62.300 0.132 0.000 0.913 58 V CB 1.397 33.278 31.823 0.095 0.000 1.005 58 V HN 0.513 nan 8.190 nan 0.000 0.428 59 T N 1.525 116.130 114.554 0.085 0.000 2.864 59 T HA 0.806 5.131 4.350 -0.041 0.000 0.289 59 T C -0.825 173.880 174.700 0.008 0.000 1.082 59 T CA -0.811 61.322 62.100 0.055 0.000 1.009 59 T CB 2.246 71.132 68.868 0.030 0.000 1.234 59 T HN 0.883 nan 8.240 nan 0.000 0.526 60 Q N -0.200 119.580 119.800 -0.033 0.000 2.416 60 Q HA 0.522 4.837 4.340 -0.041 0.000 0.281 60 Q C -1.524 174.354 176.000 -0.204 0.000 1.067 60 Q CA -0.851 54.846 55.803 -0.177 0.000 0.809 60 Q CB 3.059 31.597 28.738 -0.334 0.000 1.418 60 Q HN 0.748 nan 8.270 nan 0.000 0.411 61 Q N 1.518 121.133 119.800 -0.308 0.000 2.353 61 Q HA 0.536 4.851 4.340 -0.041 0.000 0.268 61 Q C -1.691 174.084 176.000 -0.375 0.000 1.045 61 Q CA -0.521 55.178 55.803 -0.175 0.000 0.811 61 Q CB 1.150 29.856 28.738 -0.053 0.000 1.305 61 Q HN 0.508 nan 8.270 nan 0.000 0.447 62 F N 2.105 122.022 119.950 -0.055 0.000 2.444 62 F HA 0.417 4.921 4.527 -0.038 0.000 0.342 62 F C -0.297 175.416 175.800 -0.144 0.000 1.121 62 F CA -0.810 57.131 58.000 -0.099 0.000 0.997 62 F CB 1.774 40.704 39.000 -0.116 0.000 1.130 62 F HN 0.204 nan 8.300 nan 0.000 0.454 63 V N 5.500 125.379 119.914 -0.059 0.000 2.350 63 V HA 0.428 4.523 4.120 -0.041 0.000 0.276 63 V C 0.063 176.028 176.094 -0.215 0.000 1.028 63 V CA -0.540 61.591 62.300 -0.282 0.000 0.860 63 V CB 0.908 32.562 31.823 -0.282 0.000 0.990 63 V HN 0.552 nan 8.190 nan 0.000 0.453 64 I N 3.346 123.747 120.570 -0.282 0.000 2.646 64 I HA 0.423 4.568 4.170 -0.041 0.000 0.299 64 I C -0.598 175.407 176.117 -0.188 0.000 1.036 64 I CA -0.665 60.520 61.300 -0.192 0.000 1.074 64 I CB 2.315 40.211 38.000 -0.173 0.000 1.258 64 I HN 0.472 nan 8.210 nan 0.000 0.430 65 D N 4.001 124.333 120.400 -0.113 0.000 2.411 65 D HA 0.208 4.823 4.640 -0.041 0.000 0.225 65 D C 1.129 177.414 176.300 -0.025 0.000 1.156 65 D CA -0.278 53.680 54.000 -0.070 0.000 0.874 65 D CB 1.590 42.361 40.800 -0.050 0.000 1.034 65 D HN 0.697 nan 8.370 nan 0.000 0.502 66 G N 3.490 112.305 108.800 0.025 0.000 2.462 66 G HA2 -0.253 3.682 3.960 -0.041 0.000 0.220 66 G HA3 -0.253 3.682 3.960 -0.041 0.000 0.220 66 G C 1.274 176.230 174.900 0.093 0.000 1.121 66 G CA 0.265 45.454 45.100 0.148 0.000 0.758 66 G HN 0.458 nan 8.290 nan 0.000 0.559 67 E N 0.519 120.748 120.200 0.049 0.000 2.072 67 E HA 0.022 4.347 4.350 -0.041 0.000 0.190 67 E C 2.726 179.327 176.600 0.003 0.000 0.982 67 E CA 1.055 57.467 56.400 0.021 0.000 0.803 67 E CB -0.138 29.570 29.700 0.013 0.000 0.755 67 E HN 0.369 nan 8.360 nan 0.000 0.453 68 A N -0.601 122.216 122.820 -0.005 0.000 2.169 68 A HA 0.320 4.615 4.320 -0.041 0.000 0.210 68 A C 1.400 178.970 177.584 -0.024 0.000 1.168 68 A CA 0.925 52.952 52.037 -0.017 0.000 0.813 68 A CB 0.105 19.093 19.000 -0.020 0.000 0.861 68 A HN 0.227 nan 8.150 nan 0.000 0.481 69 G N -0.233 108.554 108.800 -0.022 0.000 2.324 69 G HA2 -0.237 3.698 3.960 -0.041 0.000 0.292 69 G HA3 -0.237 3.698 3.960 -0.041 0.000 0.292 69 G C -0.023 174.844 174.900 -0.055 0.000 1.079 69 G CA 0.551 45.629 45.100 -0.038 0.000 1.026 69 G HN 0.838 nan 8.290 nan 0.000 0.506 70 R N -0.386 120.081 120.500 -0.055 0.000 2.621 70 R HA 0.568 4.884 4.340 -0.041 0.000 0.284 70 R C -0.197 176.067 176.300 -0.061 0.000 0.998 70 R CA -0.834 55.232 56.100 -0.056 0.000 0.895 70 R CB 1.767 32.041 30.300 -0.043 0.000 1.195 70 R HN 0.146 nan 8.270 nan 0.000 0.450 71 V N 6.694 126.578 119.914 -0.050 0.000 2.470 71 V HA 0.102 4.197 4.120 -0.041 0.000 0.276 71 V C 1.313 177.387 176.094 -0.035 0.000 1.040 71 V CA 0.123 62.406 62.300 -0.029 0.000 1.008 71 V CB 0.943 32.781 31.823 0.025 0.000 0.990 71 V HN 0.754 nan 8.190 nan 0.000 0.477 72 I N 1.794 122.330 120.570 -0.056 0.000 4.018 72 I HA 0.721 4.866 4.170 -0.041 0.000 0.337 72 I C 0.692 176.774 176.117 -0.059 0.000 1.327 72 I CA 0.143 61.409 61.300 -0.057 0.000 1.100 72 I CB 0.479 38.436 38.000 -0.070 0.000 1.025 72 I HN 0.645 nan 8.210 nan 0.000 0.396 73 G N 1.118 109.880 108.800 -0.063 0.000 2.338 73 G HA2 0.555 4.490 3.960 -0.041 0.000 0.295 73 G HA3 0.555 4.490 3.960 -0.041 0.000 0.295 73 G C -1.612 173.223 174.900 -0.110 0.000 1.461 73 G CA -0.804 44.249 45.100 -0.078 0.000 0.817 73 G HN 0.045 nan 8.290 nan 0.000 0.556 74 M N -0.010 119.496 119.600 -0.156 0.000 2.622 74 M HA 0.617 5.072 4.480 -0.041 0.000 0.276 74 M C -1.445 174.697 176.300 -0.263 0.000 1.265 74 M CA -0.884 54.260 55.300 -0.260 0.000 0.850 74 M CB 2.702 35.107 32.600 -0.325 0.000 1.720 74 M HN 0.339 nan 8.290 nan 0.000 0.465 75 I N 1.115 121.499 120.570 -0.310 0.000 2.569 75 I HA 0.344 4.489 4.170 -0.041 0.000 0.290 75 I C -1.280 174.719 176.117 -0.197 0.000 1.088 75 I CA -0.536 60.566 61.300 -0.330 0.000 1.047 75 I CB 2.130 39.829 38.000 -0.503 0.000 1.237 75 I HN 0.589 nan 8.210 nan 0.000 0.421 76 D N 4.180 124.528 120.400 -0.087 0.000 2.210 76 D HA 0.612 5.227 4.640 -0.041 0.000 0.249 76 D C 0.307 176.700 176.300 0.156 0.000 1.062 76 D CA 0.182 54.189 54.000 0.012 0.000 0.891 76 D CB 2.475 43.297 40.800 0.036 0.000 1.186 76 D HN 0.768 nan 8.370 nan 0.000 0.432 77 G N -0.273 108.589 108.800 0.104 0.000 2.658 77 G HA2 0.598 4.533 3.960 -0.041 0.000 0.292 77 G HA3 0.598 4.533 3.960 -0.041 0.000 0.292 77 G C 0.130 175.063 174.900 0.055 0.000 1.320 77 G CA -0.637 44.500 45.100 0.062 0.000 0.933 77 G HN 0.421 nan 8.290 nan 0.000 0.476 78 G N -0.880 107.931 108.800 0.018 0.000 2.975 78 G HA2 0.419 4.354 3.960 -0.041 0.000 0.159 78 G HA3 0.419 4.354 3.960 -0.041 0.000 0.159 78 G C -0.670 174.333 174.900 0.171 0.000 1.525 78 G CA -0.575 44.598 45.100 0.121 0.000 1.075 78 G HN 0.496 nan 8.290 nan 0.000 0.574 79 F N 1.253 121.238 119.950 0.058 0.000 2.445 79 F HA 0.426 4.927 4.527 -0.044 0.000 0.359 79 F C 0.960 176.773 175.800 0.022 0.000 1.101 79 F CA -1.228 56.826 58.000 0.090 0.000 1.177 79 F CB -0.265 38.869 39.000 0.222 0.000 1.110 79 F HN 0.266 nan 8.300 nan 0.000 0.522 80 L N 6.438 127.457 121.223 -0.340 0.000 3.879 80 L HA -0.208 4.108 4.340 -0.041 0.000 0.481 80 L C -2.146 174.565 176.870 -0.265 0.000 1.232 80 L CA -0.432 54.175 54.840 -0.388 0.000 0.736 80 L CB -1.542 40.113 42.059 -0.673 0.000 1.511 80 L HN 0.442 nan 8.230 nan 0.000 0.830 81 P HA 0.084 nan 4.420 nan 0.000 0.274 81 P C -0.488 176.726 177.300 -0.143 0.000 1.231 81 P CA -0.205 62.759 63.100 -0.227 0.000 0.790 81 P CB 0.823 32.337 31.700 -0.311 0.000 0.951 82 N N 2.475 121.100 118.700 -0.125 0.000 2.469 82 N HA 0.294 5.009 4.740 -0.041 0.000 0.253 82 N C -2.347 173.159 175.510 -0.007 0.000 0.970 82 N CA -1.306 51.709 53.050 -0.059 0.000 0.940 82 N CB 1.621 40.077 38.487 -0.051 0.000 1.128 82 N HN 0.355 nan 8.380 nan 0.000 0.503 83 P HA 0.284 nan 4.420 nan 0.000 0.284 83 P C -0.735 176.523 177.300 -0.070 0.000 1.258 83 P CA -0.462 62.644 63.100 0.010 0.000 0.824 83 P CB 1.692 33.389 31.700 -0.004 0.000 1.038 84 V N -0.414 119.456 119.914 -0.072 0.000 2.971 84 V HA 0.705 4.800 4.120 -0.041 0.000 0.309 84 V C -0.879 175.099 176.094 -0.194 0.000 1.130 84 V CA -1.009 61.218 62.300 -0.121 0.000 0.964 84 V CB 2.028 33.835 31.823 -0.027 0.000 1.029 84 V HN 0.265 nan 8.190 nan 0.000 0.427 85 V N 2.368 122.126 119.914 -0.261 0.000 2.525 85 V HA 0.800 4.895 4.120 -0.041 0.000 0.299 85 V C 0.612 176.500 176.094 -0.344 0.000 1.034 85 V CA -0.145 61.933 62.300 -0.371 0.000 0.863 85 V CB 1.699 33.251 31.823 -0.452 0.000 0.999 85 V HN 1.470 nan 8.190 nan 0.000 0.423 86 A N 2.637 125.116 122.820 -0.568 0.000 2.488 86 A HA 0.254 4.549 4.320 -0.041 0.000 0.249 86 A C 1.056 178.485 177.584 -0.260 0.000 1.083 86 A CA -0.101 51.610 52.037 -0.543 0.000 0.768 86 A CB 0.017 18.405 19.000 -1.021 0.000 1.017 86 A HN 0.879 nan 8.150 nan 0.000 0.496 87 D N 1.290 121.612 120.400 -0.131 0.000 2.218 87 D HA -0.147 4.468 4.640 -0.041 0.000 0.204 87 D C 0.985 177.258 176.300 -0.044 0.000 0.976 87 D CA 1.780 55.746 54.000 -0.057 0.000 0.853 87 D CB 0.024 40.817 40.800 -0.013 0.000 0.939 87 D HN 0.810 nan 8.370 nan 0.000 0.481 88 D N -0.870 119.498 120.400 -0.054 0.000 2.328 88 D HA 0.077 4.692 4.640 -0.041 0.000 0.226 88 D C 1.455 177.743 176.300 -0.020 0.000 1.066 88 D CA 0.675 54.663 54.000 -0.019 0.000 0.861 88 D CB -0.358 40.446 40.800 0.006 0.000 0.912 88 D HN 0.148 nan 8.370 nan 0.000 0.521 89 G N 0.512 109.279 108.800 -0.055 0.000 2.166 89 G HA2 -0.388 3.547 3.960 -0.041 0.000 0.260 89 G HA3 -0.388 3.547 3.960 -0.041 0.000 0.260 89 G C 1.181 176.078 174.900 -0.004 0.000 0.986 89 G CA 1.050 46.135 45.100 -0.024 0.000 0.683 89 G HN 0.657 nan 8.290 nan 0.000 0.527 90 S N -0.847 114.841 115.700 -0.019 0.000 2.428 90 S HA 0.456 4.902 4.470 -0.041 0.000 0.230 90 S C 0.721 175.462 174.600 0.235 0.000 1.014 90 S CA 1.308 59.576 58.200 0.113 0.000 0.957 90 S CB -0.250 63.071 63.200 0.202 0.000 0.784 90 S HN 1.946 nan 8.310 nan 0.000 0.499 91 F N -0.349 119.626 119.950 0.042 0.000 2.900 91 F HA 0.729 5.231 4.527 -0.040 0.000 0.321 91 F C -1.607 174.205 175.800 0.019 0.000 1.160 91 F CA -2.033 55.993 58.000 0.044 0.000 0.890 91 F CB 0.830 39.850 39.000 0.034 0.000 1.334 91 F HN 0.106 nan 8.300 nan 0.000 0.459 92 I N -0.019 120.727 120.570 0.293 0.000 2.865 92 I HA 1.054 5.199 4.170 -0.041 0.000 0.302 92 I C -0.983 175.345 176.117 0.352 0.000 1.140 92 I CA -1.150 60.218 61.300 0.115 0.000 1.021 92 I CB 1.887 39.861 38.000 -0.044 0.000 1.233 92 I HN 1.226 nan 8.210 nan 0.000 0.427 93 A N 2.605 125.558 122.820 0.222 0.000 2.581 93 A HA 0.875 5.170 4.320 -0.041 0.000 0.290 93 A C -1.537 176.143 177.584 0.160 0.000 1.119 93 A CA -0.515 51.644 52.037 0.203 0.000 0.670 93 A CB 1.631 20.764 19.000 0.222 0.000 1.280 93 A HN 1.163 nan 8.150 nan 0.000 0.425 94 H N -1.482 117.662 119.070 0.124 0.000 3.064 94 H HA 0.769 5.299 4.556 -0.044 0.000 0.352 94 H C -0.727 174.540 175.328 -0.102 0.000 1.260 94 H CA -0.636 55.422 56.048 0.018 0.000 1.160 94 H CB 1.685 31.472 29.762 0.040 0.000 1.879 94 H HN 1.176 nan 8.280 nan 0.000 0.544 95 A N 2.189 124.978 122.820 -0.052 0.000 2.276 95 A HA 0.542 4.837 4.320 -0.041 0.000 0.316 95 A C -0.254 177.044 177.584 -0.476 0.000 1.229 95 A CA -0.224 51.644 52.037 -0.281 0.000 0.851 95 A CB 1.271 20.113 19.000 -0.264 0.000 1.165 95 A HN 0.653 nan 8.150 nan 0.000 0.513 96 S N 0.749 115.966 115.700 -0.805 0.000 2.704 96 S HA 0.876 5.322 4.470 -0.041 0.000 0.296 96 S C -0.602 173.607 174.600 -0.652 0.000 1.138 96 S CA -0.338 57.362 58.200 -0.832 0.000 0.875 96 S CB 1.768 64.315 63.200 -1.089 0.000 1.151 96 S HN 0.791 nan 8.310 nan 0.000 0.500 97 T N 1.537 115.945 114.554 -0.244 0.000 2.991 97 T HA 0.613 4.938 4.350 -0.041 0.000 0.303 97 T C -0.831 173.876 174.700 0.013 0.000 1.015 97 T CA -0.535 61.518 62.100 -0.079 0.000 1.007 97 T CB 1.162 70.010 68.868 -0.034 0.000 1.034 97 T HN 0.917 nan 8.240 nan 0.000 0.446 98 V N 0.263 120.109 119.914 -0.113 0.000 3.126 98 V HA 0.953 5.048 4.120 -0.041 0.000 0.314 98 V C -1.544 174.225 176.094 -0.541 0.000 1.138 98 V CA -1.186 61.039 62.300 -0.126 0.000 1.034 98 V CB 1.825 33.654 31.823 0.011 0.000 1.075 98 V HN 0.735 nan 8.190 nan 0.000 0.442 99 F N 0.105 120.067 119.950 0.020 0.000 2.588 99 F HA 0.606 5.112 4.527 -0.036 0.000 0.314 99 F C 1.520 177.311 175.800 -0.016 0.000 1.069 99 F CA -0.073 57.922 58.000 -0.007 0.000 0.931 99 F CB 2.486 41.466 39.000 -0.034 0.000 1.260 99 F HN 0.689 nan 8.300 nan 0.000 0.465 100 S N 0.404 116.190 115.700 0.143 0.000 2.423 100 S HA 0.012 4.457 4.470 -0.041 0.000 0.231 100 S C 0.896 175.536 174.600 0.067 0.000 1.014 100 S CA 0.822 59.064 58.200 0.069 0.000 0.965 100 S CB -0.103 63.123 63.200 0.043 0.000 0.785 100 S HN 0.504 nan 8.310 nan 0.000 0.495 101 R N 0.546 121.099 120.500 0.088 0.000 2.835 101 R HA 0.521 4.836 4.340 -0.041 0.000 0.290 101 R C 0.012 176.328 176.300 0.026 0.000 1.410 101 R CA -0.076 56.048 56.100 0.040 0.000 1.590 101 R CB -0.679 29.629 30.300 0.014 0.000 1.288 101 R HN 0.409 nan 8.270 nan 0.000 0.637 102 I N -0.292 120.313 120.570 0.057 0.000 4.773 102 I HA -0.492 3.653 4.170 -0.041 0.000 0.042 102 I C 1.129 177.240 176.117 -0.009 0.000 0.630 102 I CA 2.473 63.794 61.300 0.035 0.000 0.606 102 I CB -1.084 36.906 38.000 -0.017 0.000 0.584 102 I HN 0.436 nan 8.210 nan 0.000 0.154 103 A N 0.951 123.661 122.820 -0.183 0.000 2.585 103 A HA 0.549 4.844 4.320 -0.041 0.000 0.266 103 A C 0.564 177.724 177.584 -0.706 0.000 1.178 103 A CA 0.367 52.080 52.037 -0.540 0.000 0.966 103 A CB 0.084 18.825 19.000 -0.432 0.000 1.170 103 A HN 0.556 nan 8.150 nan 0.000 0.558 104 R N -2.684 117.618 120.500 -0.331 0.000 2.831 104 R HA 0.778 5.093 4.340 -0.041 0.000 0.266 104 R C 0.466 176.784 176.300 0.031 0.000 1.051 104 R CA -0.291 55.690 56.100 -0.197 0.000 0.943 104 R CB 0.270 30.486 30.300 -0.141 0.000 1.228 104 R HN 1.211 nan 8.270 nan 0.000 0.467 105 G N 0.540 109.377 108.800 0.062 0.000 2.512 105 G HA2 -0.235 3.700 3.960 -0.041 0.000 0.210 105 G HA3 -0.235 3.700 3.960 -0.041 0.000 0.210 105 G C -1.072 173.921 174.900 0.155 0.000 1.295 105 G CA -0.035 45.120 45.100 0.093 0.000 0.934 105 G HN 0.873 nan 8.290 nan 0.000 0.554 106 E N 0.528 120.791 120.200 0.106 0.000 2.366 106 E HA 0.337 4.662 4.350 -0.041 0.000 0.266 106 E C 0.842 177.469 176.600 0.045 0.000 1.015 106 E CA -0.305 56.136 56.400 0.068 0.000 0.906 106 E CB 0.330 30.041 29.700 0.019 0.000 0.979 106 E HN 0.589 nan 8.360 nan 0.000 0.443 107 R N 3.064 123.564 120.500 -0.000 0.000 2.349 107 R HA 0.238 4.553 4.340 -0.041 0.000 0.299 107 R C -1.124 175.039 176.300 -0.229 0.000 1.027 107 R CA -0.155 55.787 56.100 -0.262 0.000 0.958 107 R CB 1.171 31.381 30.300 -0.150 0.000 1.047 107 R HN 0.378 nan 8.270 nan 0.000 0.468 108 T N 3.829 118.200 114.554 -0.305 0.000 2.890 108 T HA 0.220 4.545 4.350 -0.041 0.000 0.295 108 T C -1.451 173.212 174.700 -0.062 0.000 0.993 108 T CA -0.771 61.241 62.100 -0.147 0.000 0.979 108 T CB 1.325 70.121 68.868 -0.120 0.000 0.967 108 T HN 0.526 nan 8.240 nan 0.000 0.441 109 D N 2.677 123.040 120.400 -0.063 0.000 2.163 109 D HA 0.601 5.216 4.640 -0.041 0.000 0.248 109 D C -0.506 175.796 176.300 0.004 0.000 1.035 109 D CA 0.053 53.996 54.000 -0.096 0.000 0.872 109 D CB 1.145 41.817 40.800 -0.212 0.000 1.183 109 D HN 0.590 nan 8.370 nan 0.000 0.445 110 Y N -1.584 118.597 120.300 -0.198 0.000 2.689 110 Y HA 0.660 5.201 4.550 -0.014 0.000 0.333 110 Y C -1.722 174.110 175.900 -0.115 0.000 1.208 110 Y CA -1.299 56.712 58.100 -0.149 0.000 1.055 110 Y CB 0.609 39.008 38.460 -0.102 0.000 1.304 110 Y HN 0.081 nan 8.280 nan 0.000 0.455 111 V N 1.810 121.710 119.914 -0.024 0.000 2.495 111 V HA 0.466 4.561 4.120 -0.041 0.000 0.298 111 V C -0.726 175.416 176.094 0.080 0.000 1.031 111 V CA -0.702 61.577 62.300 -0.035 0.000 0.871 111 V CB 1.566 33.383 31.823 -0.010 0.000 0.988 111 V HN 0.820 nan 8.190 nan 0.000 0.432 112 E N 2.603 122.852 120.200 0.081 0.000 2.222 112 E HA 0.640 4.965 4.350 -0.041 0.000 0.267 112 E C -1.546 174.803 176.600 -0.418 0.000 0.884 112 E CA -0.546 55.760 56.400 -0.157 0.000 0.764 112 E CB 2.614 32.227 29.700 -0.144 0.000 1.169 112 E HN 0.446 nan 8.360 nan 0.000 0.413 113 V N 4.067 123.670 119.914 -0.518 0.000 2.513 113 V HA 0.479 4.574 4.120 -0.041 0.000 0.299 113 V C -0.791 174.969 176.094 -0.557 0.000 1.035 113 V CA -0.586 61.486 62.300 -0.380 0.000 0.889 113 V CB 0.802 32.454 31.823 -0.285 0.000 0.988 113 V HN 0.511 nan 8.190 nan 0.000 0.440 114 F N 1.520 121.477 119.950 0.012 0.000 2.546 114 F HA 0.417 4.919 4.527 -0.042 0.000 0.320 114 F C 0.282 176.124 175.800 0.071 0.000 1.076 114 F CA -0.850 57.160 58.000 0.017 0.000 0.928 114 F CB 1.397 40.386 39.000 -0.018 0.000 1.189 114 F HN 0.450 nan 8.300 nan 0.000 0.465 115 D N 4.370 124.915 120.400 0.242 0.000 2.348 115 D HA 0.092 4.707 4.640 -0.041 0.000 0.253 115 D C -1.670 174.737 176.300 0.179 0.000 1.161 115 D CA -1.636 52.468 54.000 0.174 0.000 0.876 115 D CB 1.789 42.660 40.800 0.117 0.000 1.160 115 D HN 0.225 nan 8.370 nan 0.000 0.459 116 P HA -0.067 nan 4.420 nan 0.000 0.234 116 P C 1.087 178.444 177.300 0.094 0.000 1.167 116 P CA 0.313 63.498 63.100 0.141 0.000 0.763 116 P CB 0.690 32.472 31.700 0.137 0.000 0.835 117 V N 0.066 120.028 119.914 0.080 0.000 2.908 117 V HA -0.038 4.057 4.120 -0.041 0.000 0.240 117 V C 2.637 178.757 176.094 0.043 0.000 1.117 117 V CA 2.054 64.384 62.300 0.051 0.000 1.133 117 V CB -0.794 31.056 31.823 0.046 0.000 0.857 117 V HN 0.222 nan 8.190 nan 0.000 0.478 118 T N -2.904 111.683 114.554 0.056 0.000 3.057 118 T HA 0.073 4.398 4.350 -0.041 0.000 0.254 118 T C 1.085 175.819 174.700 0.057 0.000 1.094 118 T CA 0.182 62.311 62.100 0.049 0.000 1.088 118 T CB 0.230 69.129 68.868 0.052 0.000 0.934 118 T HN 0.102 nan 8.240 nan 0.000 0.497 119 L N -0.625 120.646 121.223 0.081 0.000 4.429 119 L HA -0.088 4.227 4.340 -0.041 0.000 0.422 119 L C -0.113 176.860 176.870 0.172 0.000 1.149 119 L CA 0.095 54.985 54.840 0.082 0.000 0.972 119 L CB -2.160 39.891 42.059 -0.012 0.000 2.059 119 L HN 0.397 nan 8.230 nan 0.000 0.870 120 L N 2.168 123.496 121.223 0.175 0.000 2.326 120 L HA 0.497 4.812 4.340 -0.041 0.000 0.278 120 L C -1.576 175.418 176.870 0.207 0.000 1.092 120 L CA -1.563 53.381 54.840 0.174 0.000 0.810 120 L CB 0.533 42.645 42.059 0.090 0.000 1.153 120 L HN -0.112 nan 8.230 nan 0.000 0.439 121 P HA 0.121 nan 4.420 nan 0.000 0.271 121 P C -0.022 177.210 177.300 -0.113 0.000 1.220 121 P CA -0.161 62.858 63.100 -0.134 0.000 0.768 121 P CB 0.599 32.192 31.700 -0.179 0.000 0.848 122 T N -0.356 114.099 114.554 -0.165 0.000 3.023 122 T HA 0.530 4.855 4.350 -0.041 0.000 0.253 122 T C 0.455 175.076 174.700 -0.131 0.000 1.038 122 T CA -0.121 61.914 62.100 -0.108 0.000 0.962 122 T CB 0.185 69.006 68.868 -0.078 0.000 1.018 122 T HN 0.584 nan 8.240 nan 0.000 0.521 123 A N 0.651 123.360 122.820 -0.184 0.000 2.577 123 A HA 0.610 4.905 4.320 -0.041 0.000 0.297 123 A C -2.101 175.395 177.584 -0.146 0.000 1.060 123 A CA -0.691 51.259 52.037 -0.145 0.000 0.697 123 A CB 1.533 20.448 19.000 -0.143 0.000 1.281 123 A HN 0.137 nan 8.150 nan 0.000 0.402 124 D N 2.391 122.744 120.400 -0.079 0.000 2.402 124 D HA 0.473 5.088 4.640 -0.041 0.000 0.252 124 D C -1.279 175.023 176.300 0.003 0.000 1.294 124 D CA 0.029 54.011 54.000 -0.030 0.000 0.948 124 D CB 0.791 41.553 40.800 -0.063 0.000 1.202 124 D HN 0.457 nan 8.370 nan 0.000 0.561 125 I N 2.617 123.214 120.570 0.045 0.000 2.330 125 I HA 0.235 4.380 4.170 -0.041 0.000 0.289 125 I C 0.677 176.838 176.117 0.074 0.000 1.001 125 I CA -0.743 60.590 61.300 0.054 0.000 1.193 125 I CB 1.769 39.806 38.000 0.062 0.000 1.345 125 I HN 0.200 nan 8.210 nan 0.000 0.461 126 E N 6.746 126.973 120.200 0.045 0.000 2.354 126 E HA 0.364 4.689 4.350 -0.041 0.000 0.269 126 E C -1.175 175.395 176.600 -0.051 0.000 1.036 126 E CA -0.521 55.887 56.400 0.015 0.000 0.876 126 E CB 0.991 30.681 29.700 -0.015 0.000 1.009 126 E HN 0.502 nan 8.360 nan 0.000 0.416 127 L N 6.405 127.543 121.223 -0.141 0.000 2.280 127 L HA 0.389 4.705 4.340 -0.041 0.000 0.287 127 L C -2.173 174.495 176.870 -0.337 0.000 1.023 127 L CA -2.349 52.285 54.840 -0.343 0.000 0.819 127 L CB 1.290 43.115 42.059 -0.390 0.000 1.212 127 L HN 0.417 nan 8.230 nan 0.000 0.420 128 P HA 0.016 nan 4.420 nan 0.000 0.268 128 P C -0.486 176.695 177.300 -0.200 0.000 1.204 128 P CA 0.067 63.011 63.100 -0.261 0.000 0.768 128 P CB 0.334 31.898 31.700 -0.228 0.000 0.842 129 D N 1.642 121.978 120.400 -0.107 0.000 2.723 129 D HA -0.220 4.395 4.640 -0.041 0.000 0.236 129 D C -0.139 176.128 176.300 -0.055 0.000 1.138 129 D CA 1.203 55.166 54.000 -0.062 0.000 0.676 129 D CB -1.389 39.388 40.800 -0.038 0.000 1.069 129 D HN 0.709 nan 8.370 nan 0.000 0.430 130 A N -0.036 122.739 122.820 -0.076 0.000 1.804 130 A HA -0.162 4.133 4.320 -0.041 0.000 0.242 130 A C -0.654 176.920 177.584 -0.018 0.000 1.229 130 A CA 0.870 52.869 52.037 -0.064 0.000 0.751 130 A CB -0.411 18.570 19.000 -0.032 0.000 1.169 130 A HN 0.344 nan 8.150 nan 0.000 0.290 131 P HA 0.035 nan 4.420 nan 0.000 0.261 131 P C 0.373 177.777 177.300 0.174 0.000 1.268 131 P CA 0.010 63.170 63.100 0.099 0.000 0.833 131 P CB 0.259 32.072 31.700 0.189 0.000 1.231 132 R N 0.356 120.879 120.500 0.038 0.000 2.623 132 R HA 0.158 4.473 4.340 -0.041 0.000 0.271 132 R C 0.021 176.462 176.300 0.235 0.000 1.043 132 R CA -0.331 55.810 56.100 0.069 0.000 1.083 132 R CB 0.085 30.319 30.300 -0.111 0.000 0.974 132 R HN 0.037 nan 8.270 nan 0.000 0.436 133 F N 4.554 124.570 119.950 0.110 0.000 2.413 133 F HA 0.194 4.695 4.527 -0.043 0.000 0.359 133 F C -0.442 175.375 175.800 0.029 0.000 1.122 133 F CA -1.162 56.916 58.000 0.131 0.000 1.160 133 F CB 0.201 39.355 39.000 0.258 0.000 1.146 133 F HN 0.285 nan 8.300 nan 0.000 0.514 134 L N 8.184 129.420 121.223 0.022 0.000 2.295 134 L HA 0.495 4.810 4.340 -0.041 0.000 0.288 134 L C -0.222 176.320 176.870 -0.546 0.000 1.079 134 L CA -0.518 54.179 54.840 -0.238 0.000 0.830 134 L CB 0.626 42.682 42.059 -0.005 0.000 1.200 134 L HN 0.495 nan 8.230 nan 0.000 0.438 135 V N 2.345 121.835 119.914 -0.706 0.000 3.216 135 V HA 0.688 4.783 4.120 -0.041 0.000 0.302 135 V C 0.289 176.116 176.094 -0.445 0.000 1.286 135 V CA -0.448 61.409 62.300 -0.738 0.000 1.048 135 V CB 2.329 33.327 31.823 -1.375 0.000 1.081 135 V HN 0.693 nan 8.190 nan 0.000 0.442 136 G N 1.842 110.534 108.800 -0.178 0.000 2.368 136 G HA2 0.260 4.195 3.960 -0.041 0.000 0.233 136 G HA3 0.260 4.195 3.960 -0.041 0.000 0.233 136 G C 0.150 175.047 174.900 -0.005 0.000 1.267 136 G CA 0.528 45.730 45.100 0.170 0.000 0.873 136 G HN 1.037 nan 8.290 nan 0.000 0.539 137 T N 2.875 117.580 114.554 0.252 0.000 2.751 137 T HA 0.118 4.443 4.350 -0.041 0.000 0.279 137 T C -0.696 174.309 174.700 0.510 0.000 0.941 137 T CA 0.642 62.888 62.100 0.244 0.000 1.192 137 T CB -0.225 68.777 68.868 0.224 0.000 0.883 137 T HN 0.294 nan 8.240 nan 0.000 0.534 138 Y N 3.992 124.331 120.300 0.065 0.000 2.356 138 Y HA 0.331 4.857 4.550 -0.040 0.000 0.334 138 Y C -1.747 174.111 175.900 -0.070 0.000 0.958 138 Y CA -3.656 54.367 58.100 -0.129 0.000 1.196 138 Y CB 0.964 39.295 38.460 -0.214 0.000 1.137 138 Y HN 0.436 nan 8.280 nan 0.000 0.485 139 P HA -0.191 nan 4.420 nan 0.000 0.216 139 P C 0.381 177.419 177.300 -0.436 0.000 1.154 139 P CA 1.983 64.947 63.100 -0.226 0.000 0.865 139 P CB 0.096 31.603 31.700 -0.321 0.000 0.789 140 W N -2.125 119.246 121.300 0.120 0.000 3.433 140 W HA 0.213 4.849 4.660 -0.040 0.000 0.376 140 W C 1.384 177.873 176.519 -0.051 0.000 1.160 140 W CA -0.154 57.204 57.345 0.022 0.000 1.832 140 W CB -0.458 28.959 29.460 -0.072 0.000 1.011 140 W HN -0.088 nan 8.180 nan 0.000 0.766 141 M N -0.453 119.204 119.600 0.094 0.000 2.428 141 M HA 0.184 4.640 4.480 -0.041 0.000 0.239 141 M C -0.062 176.321 176.300 0.138 0.000 1.121 141 M CA 0.918 56.276 55.300 0.096 0.000 1.019 141 M CB -0.240 32.436 32.600 0.126 0.000 1.485 141 M HN -0.339 nan 8.290 nan 0.000 0.484 142 T N 0.190 114.789 114.554 0.075 0.000 3.109 142 T HA 0.489 4.814 4.350 -0.041 0.000 0.311 142 T C -0.673 174.050 174.700 0.037 0.000 1.011 142 T CA -0.431 61.725 62.100 0.093 0.000 1.026 142 T CB 2.035 70.949 68.868 0.076 0.000 1.047 142 T HN -0.018 nan 8.240 nan 0.000 0.448 143 S N 2.147 117.902 115.700 0.092 0.000 2.588 143 S HA 0.761 5.206 4.470 -0.041 0.000 0.275 143 S C -1.410 173.297 174.600 0.179 0.000 1.130 143 S CA -0.812 57.480 58.200 0.154 0.000 0.855 143 S CB 1.647 65.062 63.200 0.357 0.000 1.116 143 S HN 0.436 nan 8.310 nan 0.000 0.472 144 L N 2.572 123.930 121.223 0.224 0.000 2.309 144 L HA 0.543 4.858 4.340 -0.041 0.000 0.282 144 L C 0.779 177.811 176.870 0.271 0.000 1.036 144 L CA -0.040 54.938 54.840 0.230 0.000 0.806 144 L CB 1.294 43.472 42.059 0.197 0.000 1.220 144 L HN 0.959 nan 8.230 nan 0.000 0.429 145 T N 0.993 115.701 114.554 0.256 0.000 2.813 145 T HA 0.248 4.573 4.350 -0.041 0.000 0.297 145 T C -1.922 172.914 174.700 0.226 0.000 1.036 145 T CA -1.320 60.939 62.100 0.265 0.000 1.044 145 T CB 0.405 69.428 68.868 0.259 0.000 0.993 145 T HN 0.456 nan 8.240 nan 0.000 0.535 146 P HA -0.095 nan 4.420 nan 0.000 0.219 146 P C 0.984 178.363 177.300 0.131 0.000 1.146 146 P CA 1.061 64.254 63.100 0.156 0.000 0.808 146 P CB -0.092 31.691 31.700 0.139 0.000 0.779 147 D N -1.969 118.514 120.400 0.138 0.000 2.355 147 D HA 0.060 4.675 4.640 -0.041 0.000 0.218 147 D C 1.433 177.829 176.300 0.159 0.000 1.004 147 D CA 0.714 54.788 54.000 0.124 0.000 0.880 147 D CB -1.230 39.633 40.800 0.105 0.000 0.911 147 D HN 0.174 nan 8.370 nan 0.000 0.528 148 G N 0.745 109.664 108.800 0.198 0.000 2.168 148 G HA2 -0.391 3.544 3.960 -0.041 0.000 0.257 148 G HA3 -0.391 3.544 3.960 -0.041 0.000 0.257 148 G C 0.938 176.015 174.900 0.295 0.000 0.997 148 G CA 0.704 45.986 45.100 0.303 0.000 0.708 148 G HN 0.484 nan 8.290 nan 0.000 0.520 149 K N -0.758 119.755 120.400 0.188 0.000 2.354 149 K HA 0.157 4.452 4.320 -0.041 0.000 0.194 149 K C 0.514 177.183 176.600 0.115 0.000 1.045 149 K CA 0.870 57.228 56.287 0.118 0.000 1.026 149 K CB 0.603 33.157 32.500 0.091 0.000 0.866 149 K HN 0.339 nan 8.250 nan 0.000 0.530 150 T N 1.171 115.824 114.554 0.164 0.000 2.876 150 T HA 0.425 4.750 4.350 -0.041 0.000 0.289 150 T C -1.338 173.471 174.700 0.181 0.000 1.014 150 T CA -0.651 61.550 62.100 0.168 0.000 0.986 150 T CB 2.107 71.107 68.868 0.219 0.000 1.021 150 T HN 0.011 nan 8.240 nan 0.000 0.458 151 L N 3.757 125.075 121.223 0.159 0.000 2.341 151 L HA 0.719 5.034 4.340 -0.041 0.000 0.278 151 L C -1.629 175.324 176.870 0.139 0.000 1.005 151 L CA -0.877 54.063 54.840 0.167 0.000 0.818 151 L CB 0.788 42.953 42.059 0.178 0.000 1.259 151 L HN 0.570 nan 8.230 nan 0.000 0.418 152 L N 5.523 126.794 121.223 0.080 0.000 2.329 152 L HA 0.606 4.921 4.340 -0.041 0.000 0.279 152 L C -0.855 176.043 176.870 0.048 0.000 1.014 152 L CA -0.657 54.139 54.840 -0.074 0.000 0.814 152 L CB 1.631 43.511 42.059 -0.298 0.000 1.257 152 L HN 0.582 nan 8.230 nan 0.000 0.424 153 F N 0.901 120.825 119.950 -0.044 0.000 2.588 153 F HA 0.575 5.080 4.527 -0.037 0.000 0.314 153 F C -1.159 174.678 175.800 0.061 0.000 1.069 153 F CA -1.257 56.756 58.000 0.021 0.000 0.931 153 F CB 1.019 40.038 39.000 0.033 0.000 1.260 153 F HN 0.271 nan 8.300 nan 0.000 0.465 154 Y N 2.442 122.845 120.300 0.171 0.000 2.310 154 Y HA 0.427 4.952 4.550 -0.041 0.000 0.326 154 Y C -0.486 175.553 175.900 0.232 0.000 1.151 154 Y CA -0.428 57.728 58.100 0.094 0.000 1.195 154 Y CB 1.305 39.846 38.460 0.135 0.000 1.210 154 Y HN 0.855 nan 8.280 nan 0.000 0.483 155 Q N 5.653 125.029 119.800 -0.708 0.000 2.330 155 Q HA 0.224 4.539 4.340 -0.041 0.000 0.269 155 Q C -0.992 174.455 176.000 -0.923 0.000 1.022 155 Q CA -0.548 54.982 55.803 -0.455 0.000 0.796 155 Q CB 1.136 29.730 28.738 -0.240 0.000 1.271 155 Q HN 0.879 nan 8.270 nan 0.000 0.450 156 F N 2.324 121.845 119.950 -0.714 0.000 2.274 156 F HA 0.299 4.800 4.527 -0.043 0.000 0.288 156 F C 0.477 176.108 175.800 -0.283 0.000 1.069 156 F CA 0.434 58.057 58.000 -0.630 0.000 1.343 156 F CB 0.727 39.098 39.000 -1.047 0.000 1.089 156 F HN 0.465 nan 8.300 nan 0.000 0.517 157 S N 0.612 116.234 115.700 -0.130 0.000 2.568 157 S HA 0.429 4.874 4.470 -0.041 0.000 0.302 157 S C -1.809 172.744 174.600 -0.079 0.000 1.082 157 S CA -1.482 56.630 58.200 -0.146 0.000 1.009 157 S CB 1.419 64.654 63.200 0.059 0.000 1.069 157 S HN 0.095 nan 8.310 nan 0.000 0.500 158 P HA 0.279 nan 4.420 nan 0.000 0.236 158 P C -0.163 177.031 177.300 -0.176 0.000 1.177 158 P CA 0.229 63.264 63.100 -0.110 0.000 0.773 158 P CB 0.161 31.826 31.700 -0.058 0.000 0.878 159 A N 0.560 123.258 122.820 -0.203 0.000 2.594 159 A HA 0.637 4.932 4.320 -0.041 0.000 0.295 159 A C -3.019 174.401 177.584 -0.274 0.000 1.071 159 A CA -1.782 50.124 52.037 -0.218 0.000 0.685 159 A CB 1.017 19.934 19.000 -0.139 0.000 1.285 159 A HN -0.196 nan 8.150 nan 0.000 0.405 160 P HA 0.418 nan 4.420 nan 0.000 0.267 160 P C -0.363 176.781 177.300 -0.260 0.000 1.205 160 P CA 0.537 63.455 63.100 -0.303 0.000 0.765 160 P CB 1.116 32.711 31.700 -0.175 0.000 0.828 161 A N 3.050 125.641 122.820 -0.382 0.000 2.612 161 A HA 0.585 4.880 4.320 -0.041 0.000 0.293 161 A C -1.469 175.921 177.584 -0.322 0.000 1.075 161 A CA -0.567 51.313 52.037 -0.262 0.000 0.680 161 A CB 1.467 20.342 19.000 -0.209 0.000 1.279 161 A HN 0.257 nan 8.150 nan 0.000 0.411 162 V N 1.189 120.954 119.914 -0.249 0.000 2.444 162 V HA 0.638 4.733 4.120 -0.041 0.000 0.294 162 V C 0.826 176.612 176.094 -0.515 0.000 1.022 162 V CA -0.051 62.033 62.300 -0.361 0.000 0.850 162 V CB 1.559 33.219 31.823 -0.272 0.000 0.992 162 V HN 1.360 nan 8.190 nan 0.000 0.426 163 G N 3.503 111.720 108.800 -0.971 0.000 2.415 163 G HA2 0.506 4.441 3.960 -0.041 0.000 0.269 163 G HA3 0.506 4.441 3.960 -0.041 0.000 0.269 163 G C -0.649 173.940 174.900 -0.519 0.000 1.209 163 G CA -0.250 44.294 45.100 -0.926 0.000 0.835 163 G HN 0.563 nan 8.290 nan 0.000 0.534 164 V N 2.618 122.368 119.914 -0.272 0.000 2.357 164 V HA 0.359 4.454 4.120 -0.041 0.000 0.284 164 V C -0.149 175.908 176.094 -0.063 0.000 1.018 164 V CA -0.632 61.552 62.300 -0.194 0.000 0.841 164 V CB 1.408 33.093 31.823 -0.229 0.000 0.991 164 V HN 0.495 nan 8.190 nan 0.000 0.437 165 V N 3.629 123.604 119.914 0.101 0.000 2.409 165 V HA 0.365 4.460 4.120 -0.041 0.000 0.291 165 V C -0.369 175.784 176.094 0.098 0.000 1.020 165 V CA -0.582 61.817 62.300 0.164 0.000 0.848 165 V CB 1.957 33.943 31.823 0.271 0.000 0.990 165 V HN 0.922 nan 8.190 nan 0.000 0.430 166 D N 4.245 124.682 120.400 0.062 0.000 2.365 166 D HA 0.271 4.886 4.640 -0.041 0.000 0.237 166 D C 0.900 177.215 176.300 0.025 0.000 1.190 166 D CA -0.061 53.967 54.000 0.046 0.000 0.867 166 D CB 1.109 41.925 40.800 0.026 0.000 1.050 166 D HN 0.428 nan 8.370 nan 0.000 0.491 167 L N 2.781 124.008 121.223 0.007 0.000 2.217 167 L HA -0.024 4.291 4.340 -0.041 0.000 0.211 167 L C 2.154 178.970 176.870 -0.089 0.000 1.107 167 L CA 0.661 55.461 54.840 -0.067 0.000 0.783 167 L CB -0.150 41.825 42.059 -0.140 0.000 0.919 167 L HN 0.534 nan 8.230 nan 0.000 0.442 168 E N 0.666 120.838 120.200 -0.046 0.000 2.028 168 E HA -0.163 4.162 4.350 -0.041 0.000 0.191 168 E C 1.974 178.556 176.600 -0.030 0.000 0.988 168 E CA 1.213 57.589 56.400 -0.040 0.000 0.799 168 E CB -0.140 29.555 29.700 -0.008 0.000 0.755 168 E HN 0.368 nan 8.360 nan 0.000 0.447 169 G N -0.048 108.745 108.800 -0.013 0.000 3.088 169 G HA2 -0.069 3.866 3.960 -0.041 0.000 0.212 169 G HA3 -0.069 3.866 3.960 -0.041 0.000 0.212 169 G C -0.196 174.700 174.900 -0.007 0.000 1.173 169 G CA -0.005 45.090 45.100 -0.007 0.000 0.779 169 G HN 0.163 nan 8.290 nan 0.000 0.540 170 K N -0.930 119.460 120.400 -0.016 0.000 3.451 170 K HA -0.068 4.227 4.320 -0.041 0.000 0.273 170 K C 0.014 176.627 176.600 0.022 0.000 0.944 170 K CA 0.818 57.098 56.287 -0.012 0.000 0.734 170 K CB -1.838 30.646 32.500 -0.027 0.000 1.437 170 K HN 0.784 nan 8.250 nan 0.000 0.454 171 A N 0.417 123.264 122.820 0.046 0.000 2.589 171 A HA 0.670 4.965 4.320 -0.041 0.000 0.296 171 A C -1.264 176.399 177.584 0.132 0.000 1.062 171 A CA -0.967 51.121 52.037 0.085 0.000 0.686 171 A CB 0.809 19.842 19.000 0.055 0.000 1.282 171 A HN 0.304 nan 8.150 nan 0.000 0.404 172 F N 2.185 122.163 119.950 0.047 0.000 2.443 172 F HA 0.448 4.953 4.527 -0.036 0.000 0.353 172 F C 1.016 176.852 175.800 0.060 0.000 1.101 172 F CA 0.002 58.046 58.000 0.073 0.000 1.226 172 F CB 0.894 39.943 39.000 0.082 0.000 1.140 172 F HN 0.600 nan 8.300 nan 0.000 0.557 173 K N 5.276 125.213 120.400 -0.771 0.000 2.157 173 K HA 0.188 4.483 4.320 -0.041 0.000 0.207 173 K C -0.069 176.054 176.600 -0.795 0.000 1.030 173 K CA 0.500 56.444 56.287 -0.572 0.000 0.965 173 K CB 0.153 32.481 32.500 -0.286 0.000 0.877 173 K HN 0.798 nan 8.250 nan 0.000 0.460 174 R N -0.896 119.004 120.500 -0.999 0.000 2.741 174 R HA 0.370 4.685 4.340 -0.041 0.000 0.276 174 R C -1.138 174.981 176.300 -0.302 0.000 1.028 174 R CA -0.814 54.959 56.100 -0.546 0.000 0.865 174 R CB 0.476 30.640 30.300 -0.227 0.000 1.268 174 R HN -0.193 nan 8.270 nan 0.000 0.475 175 M N 1.675 121.260 119.600 -0.026 0.000 2.238 175 M HA 0.389 4.844 4.480 -0.041 0.000 0.350 175 M C -1.112 175.141 176.300 -0.077 0.000 1.138 175 M CA -1.108 54.184 55.300 -0.014 0.000 1.040 175 M CB 1.191 33.832 32.600 0.068 0.000 1.639 175 M HN 0.463 nan 8.290 nan 0.000 0.451 176 L N 3.607 124.755 121.223 -0.125 0.000 2.282 176 L HA 0.333 4.648 4.340 -0.041 0.000 0.288 176 L C 0.035 176.865 176.870 -0.067 0.000 1.033 176 L CA -0.160 54.628 54.840 -0.086 0.000 0.807 176 L CB 0.692 42.694 42.059 -0.094 0.000 1.209 176 L HN 0.495 nan 8.230 nan 0.000 0.423 177 D N 3.023 123.395 120.400 -0.047 0.000 2.348 177 D HA 0.364 4.979 4.640 -0.041 0.000 0.253 177 D C 0.001 176.281 176.300 -0.033 0.000 1.161 177 D CA 0.228 54.199 54.000 -0.048 0.000 0.876 177 D CB 1.645 42.423 40.800 -0.038 0.000 1.160 177 D HN 0.308 nan 8.370 nan 0.000 0.459 178 V N 0.480 120.374 119.914 -0.033 0.000 3.126 178 V HA 0.691 4.786 4.120 -0.041 0.000 0.314 178 V C -2.680 173.405 176.094 -0.015 0.000 1.138 178 V CA -2.114 60.180 62.300 -0.010 0.000 1.034 178 V CB 1.505 33.356 31.823 0.047 0.000 1.075 178 V HN 0.223 nan 8.190 nan 0.000 0.442 179 P HA 0.252 nan 4.420 nan 0.000 0.286 179 P C -0.778 176.512 177.300 -0.016 0.000 1.293 179 P CA -0.332 62.784 63.100 0.027 0.000 0.770 179 P CB 0.224 31.998 31.700 0.123 0.000 1.206 180 D N 0.242 120.637 120.400 -0.008 0.000 2.545 180 D HA 0.121 4.736 4.640 -0.041 0.000 0.227 180 D C -0.405 175.824 176.300 -0.118 0.000 1.150 180 D CA 0.471 54.434 54.000 -0.062 0.000 1.046 180 D CB -0.702 40.127 40.800 0.049 0.000 1.098 180 D HN 0.199 nan 8.370 nan 0.000 0.502 181 c N 1.380 119.782 118.600 -0.330 0.000 2.971 181 c HA 0.621 5.166 4.570 -0.041 0.000 0.310 181 c C -0.614 173.062 174.090 -0.690 0.000 1.285 181 c CA -0.936 55.242 56.329 -0.252 0.000 1.593 181 c CB 1.156 43.690 42.510 0.040 0.000 2.076 181 c HN 0.410 nan 8.230 nan 0.000 0.472 182 Y N -1.215 119.171 120.300 0.144 0.000 2.581 182 Y HA 0.650 5.175 4.550 -0.042 0.000 0.345 182 Y C -0.062 175.942 175.900 0.173 0.000 1.036 182 Y CA -0.388 57.663 58.100 -0.082 0.000 1.042 182 Y CB 0.604 39.095 38.460 0.051 0.000 1.289 182 Y HN 0.957 nan 8.280 nan 0.000 0.471 183 H N -0.289 118.747 119.070 -0.057 0.000 4.692 183 H HA -0.063 4.469 4.556 -0.041 0.000 0.262 183 H C -1.669 173.485 175.328 -0.290 0.000 0.549 183 H CA 0.284 56.251 56.048 -0.135 0.000 0.699 183 H CB -0.322 29.404 29.762 -0.060 0.000 0.950 183 H HN 0.628 nan 8.280 nan 0.000 0.307 184 I N 2.278 122.615 120.570 -0.390 0.000 2.468 184 I HA 0.271 4.417 4.170 -0.041 0.000 0.285 184 I C -0.788 175.064 176.117 -0.441 0.000 1.039 184 I CA -0.308 60.806 61.300 -0.310 0.000 1.074 184 I CB 0.974 38.823 38.000 -0.252 0.000 1.228 184 I HN 0.240 nan 8.210 nan 0.000 0.436 185 F N 6.751 126.776 119.950 0.125 0.000 2.443 185 F HA 0.442 4.945 4.527 -0.040 0.000 0.369 185 F C -2.431 173.446 175.800 0.129 0.000 1.090 185 F CA -2.696 55.171 58.000 -0.222 0.000 1.129 185 F CB 0.840 39.378 39.000 -0.771 0.000 1.367 185 F HN 0.159 nan 8.300 nan 0.000 0.465 186 P HA 0.146 nan 4.420 nan 0.000 0.271 186 P C 0.743 178.335 177.300 0.486 0.000 1.220 186 P CA 0.111 63.508 63.100 0.495 0.000 0.768 186 P CB 1.009 32.966 31.700 0.430 0.000 0.848 187 T N -0.237 114.577 114.554 0.434 0.000 2.959 187 T HA 0.607 4.932 4.350 -0.041 0.000 0.254 187 T C 0.418 175.264 174.700 0.244 0.000 1.003 187 T CA 0.013 62.316 62.100 0.338 0.000 0.950 187 T CB 0.264 69.342 68.868 0.351 0.000 1.090 187 T HN 0.455 nan 8.240 nan 0.000 0.503 188 A N 1.206 124.174 122.820 0.246 0.000 2.581 188 A HA 0.743 5.038 4.320 -0.041 0.000 0.290 188 A C -2.529 175.157 177.584 0.169 0.000 1.119 188 A CA -1.406 50.730 52.037 0.165 0.000 0.670 188 A CB 0.462 19.527 19.000 0.109 0.000 1.280 188 A HN -0.097 nan 8.150 nan 0.000 0.425 189 P HA -0.067 nan 4.420 nan 0.000 0.221 189 P C 0.091 177.389 177.300 -0.003 0.000 1.145 189 P CA 1.955 65.106 63.100 0.084 0.000 0.795 189 P CB 0.164 31.884 31.700 0.034 0.000 0.775 190 D N -3.758 116.566 120.400 -0.127 0.000 2.582 190 D HA 0.090 4.705 4.640 -0.041 0.000 0.246 190 D C -0.388 175.750 176.300 -0.271 0.000 1.334 190 D CA -0.073 53.567 54.000 -0.600 0.000 0.805 190 D CB -0.240 40.202 40.800 -0.596 0.000 1.087 190 D HN -0.100 nan 8.370 nan 0.000 0.499 191 T N 0.588 115.231 114.554 0.149 0.000 2.912 191 T HA 0.641 4.966 4.350 -0.041 0.000 0.299 191 T C -1.042 173.887 174.700 0.381 0.000 1.052 191 T CA -0.720 61.478 62.100 0.164 0.000 0.996 191 T CB 1.673 70.576 68.868 0.058 0.000 1.070 191 T HN 0.186 nan 8.240 nan 0.000 0.465 192 F N 0.286 120.343 119.950 0.178 0.000 2.678 192 F HA 0.850 5.352 4.527 -0.040 0.000 0.308 192 F C -2.346 173.504 175.800 0.083 0.000 1.118 192 F CA -1.857 56.282 58.000 0.233 0.000 0.959 192 F CB 0.728 39.855 39.000 0.211 0.000 1.305 192 F HN 0.397 nan 8.300 nan 0.000 0.443 193 F N 2.477 122.650 119.950 0.373 0.000 2.470 193 F HA 0.831 5.333 4.527 -0.042 0.000 0.329 193 F C 0.058 176.146 175.800 0.481 0.000 1.072 193 F CA -0.933 57.242 58.000 0.291 0.000 0.989 193 F CB 2.150 41.263 39.000 0.188 0.000 1.193 193 F HN 0.431 nan 8.300 nan 0.000 0.481 194 M N 1.401 121.334 119.600 0.555 0.000 2.658 194 M HA 0.318 4.773 4.480 -0.041 0.000 0.295 194 M C -1.194 175.473 176.300 0.611 0.000 1.248 194 M CA -0.773 54.849 55.300 0.535 0.000 0.843 194 M CB 2.800 35.608 32.600 0.346 0.000 1.749 194 M HN 0.562 nan 8.290 nan 0.000 0.464 195 H N 0.889 120.312 119.070 0.589 0.000 2.504 195 H HA 0.461 4.992 4.556 -0.042 0.000 0.322 195 H C -1.622 173.976 175.328 0.450 0.000 1.055 195 H CA -0.593 55.776 56.048 0.534 0.000 1.231 195 H CB 1.046 31.137 29.762 0.547 0.000 1.417 195 H HN 0.773 nan 8.280 nan 0.000 0.472 196 c N 4.787 123.321 118.600 -0.110 0.000 2.351 196 c HA 0.246 4.792 4.570 -0.041 0.000 0.359 196 c C 2.154 176.144 174.090 -0.167 0.000 1.193 196 c CA -0.791 55.519 56.329 -0.031 0.000 2.270 196 c CB 1.105 43.694 42.510 0.132 0.000 2.369 196 c HN 0.973 nan 8.230 nan 0.000 0.553 197 R N 1.314 121.868 120.500 0.090 0.000 2.117 197 R HA -0.176 4.139 4.340 -0.041 0.000 0.243 197 R C 1.498 177.782 176.300 -0.028 0.000 1.143 197 R CA 2.414 58.568 56.100 0.089 0.000 0.968 197 R CB -0.289 30.119 30.300 0.181 0.000 0.863 197 R HN 0.940 nan 8.270 nan 0.000 0.444 198 D N -1.407 118.956 120.400 -0.062 0.000 2.363 198 D HA -0.005 4.610 4.640 -0.041 0.000 0.226 198 D C 1.054 177.214 176.300 -0.234 0.000 1.020 198 D CA 1.021 54.950 54.000 -0.119 0.000 0.892 198 D CB 0.067 40.799 40.800 -0.113 0.000 0.900 198 D HN 0.448 nan 8.370 nan 0.000 0.531 199 G N -0.019 108.593 108.800 -0.314 0.000 2.157 199 G HA2 -0.257 3.678 3.960 -0.041 0.000 0.239 199 G HA3 -0.257 3.678 3.960 -0.041 0.000 0.239 199 G C 0.325 174.996 174.900 -0.381 0.000 0.982 199 G CA 0.460 45.166 45.100 -0.658 0.000 0.650 199 G HN 0.836 nan 8.290 nan 0.000 0.527 200 S N -0.825 114.852 115.700 -0.039 0.000 2.745 200 S HA 0.873 5.318 4.470 -0.041 0.000 0.292 200 S C -0.363 174.513 174.600 0.459 0.000 1.133 200 S CA -0.933 57.422 58.200 0.258 0.000 0.998 200 S CB 2.525 65.873 63.200 0.246 0.000 1.087 200 S HN 0.773 nan 8.310 nan 0.000 0.551 201 L N 1.026 122.569 121.223 0.534 0.000 2.325 201 L HA 0.769 5.084 4.340 -0.041 0.000 0.278 201 L C -0.072 176.970 176.870 0.288 0.000 1.023 201 L CA -0.447 54.690 54.840 0.494 0.000 0.811 201 L CB 1.373 43.718 42.059 0.475 0.000 1.249 201 L HN 1.032 nan 8.230 nan 0.000 0.431 202 A N 4.170 127.079 122.820 0.148 0.000 2.318 202 A HA 0.575 4.870 4.320 -0.041 0.000 0.324 202 A C -0.630 176.774 177.584 -0.300 0.000 1.170 202 A CA -0.677 51.229 52.037 -0.219 0.000 0.810 202 A CB 0.617 19.416 19.000 -0.334 0.000 1.198 202 A HN 0.622 nan 8.150 nan 0.000 0.484 203 K N 2.593 122.685 120.400 -0.513 0.000 2.234 203 K HA 0.564 4.859 4.320 -0.041 0.000 0.277 203 K C -1.457 174.748 176.600 -0.660 0.000 1.038 203 K CA -0.293 55.438 56.287 -0.927 0.000 0.888 203 K CB 1.002 32.967 32.500 -0.892 0.000 1.091 203 K HN 0.417 nan 8.250 nan 0.000 0.467 204 V N 3.440 122.878 119.914 -0.793 0.000 2.378 204 V HA 0.505 4.600 4.120 -0.041 0.000 0.288 204 V C -0.487 175.280 176.094 -0.546 0.000 1.016 204 V CA -0.934 60.932 62.300 -0.724 0.000 0.840 204 V CB 1.198 32.352 31.823 -1.116 0.000 0.994 204 V HN 0.891 nan 8.190 nan 0.000 0.431 205 A N 6.047 128.711 122.820 -0.259 0.000 2.287 205 A HA 0.948 5.243 4.320 -0.041 0.000 0.317 205 A C -0.750 176.847 177.584 0.021 0.000 1.220 205 A CA -0.393 51.574 52.037 -0.117 0.000 0.835 205 A CB 0.608 19.523 19.000 -0.142 0.000 1.180 205 A HN 0.876 nan 8.150 nan 0.000 0.500 206 F N 1.091 120.984 119.950 -0.095 0.000 2.618 206 F HA 0.960 5.462 4.527 -0.041 0.000 0.332 206 F C 0.354 176.142 175.800 -0.020 0.000 1.061 206 F CA -1.056 56.917 58.000 -0.045 0.000 0.974 206 F CB 0.995 40.000 39.000 0.008 0.000 1.310 206 F HN 0.702 nan 8.300 nan 0.000 0.491 207 G N -0.766 108.079 108.800 0.075 0.000 3.042 207 G HA2 0.392 4.327 3.960 -0.041 0.000 0.278 207 G HA3 0.392 4.327 3.960 -0.041 0.000 0.278 207 G C -0.130 174.818 174.900 0.081 0.000 1.371 207 G CA -0.090 44.998 45.100 -0.021 0.000 1.009 207 G HN 0.916 nan 8.290 nan 0.000 0.523 208 T N -1.552 113.019 114.554 0.028 0.000 2.915 208 T HA -0.038 4.287 4.350 -0.041 0.000 0.269 208 T C 1.380 176.096 174.700 0.027 0.000 1.071 208 T CA 2.380 64.501 62.100 0.036 0.000 1.132 208 T CB -0.197 68.676 68.868 0.008 0.000 0.878 208 T HN 0.729 nan 8.240 nan 0.000 0.479 209 E N -1.699 118.515 120.200 0.022 0.000 2.671 209 E HA 0.243 4.568 4.350 -0.041 0.000 0.204 209 E C 0.746 177.354 176.600 0.013 0.000 0.940 209 E CA -0.340 56.067 56.400 0.012 0.000 1.328 209 E CB -0.320 29.381 29.700 0.002 0.000 1.214 209 E HN 0.299 nan 8.360 nan 0.000 0.624 210 G N 1.000 109.810 108.800 0.018 0.000 2.400 210 G HA2 0.376 4.311 3.960 -0.041 0.000 0.301 210 G HA3 0.376 4.311 3.960 -0.041 0.000 0.301 210 G C -0.035 174.877 174.900 0.021 0.000 1.154 210 G CA -0.295 44.812 45.100 0.012 0.000 0.852 210 G HN -0.000 nan 8.290 nan 0.000 0.511 211 T N 3.633 118.192 114.554 0.009 0.000 2.908 211 T HA 0.190 4.516 4.350 -0.041 0.000 0.301 211 T C -1.494 173.213 174.700 0.010 0.000 1.019 211 T CA -0.144 61.960 62.100 0.007 0.000 1.152 211 T CB 0.737 69.603 68.868 -0.003 0.000 0.966 211 T HN 0.474 nan 8.240 nan 0.000 0.540 212 P HA 0.135 nan 4.420 nan 0.000 0.271 212 P C -0.406 176.875 177.300 -0.031 0.000 1.218 212 P CA -0.382 62.726 63.100 0.014 0.000 0.780 212 P CB 0.734 32.445 31.700 0.019 0.000 0.901 213 E N 2.606 122.774 120.200 -0.053 0.000 2.167 213 E HA 0.354 4.679 4.350 -0.041 0.000 0.284 213 E C -0.823 175.703 176.600 -0.124 0.000 1.016 213 E CA -0.561 55.795 56.400 -0.074 0.000 0.817 213 E CB 0.279 29.935 29.700 -0.072 0.000 1.080 213 E HN 0.369 nan 8.360 nan 0.000 0.397 214 I N 4.202 124.703 120.570 -0.115 0.000 2.436 214 I HA 0.275 4.420 4.170 -0.041 0.000 0.289 214 I C -0.312 175.721 176.117 -0.139 0.000 1.010 214 I CA -0.704 60.493 61.300 -0.170 0.000 1.098 214 I CB 2.033 39.942 38.000 -0.151 0.000 1.266 214 I HN 0.508 nan 8.210 nan 0.000 0.434 215 T N 1.070 115.506 114.554 -0.197 0.000 2.893 215 T HA 0.489 4.814 4.350 -0.041 0.000 0.293 215 T C -0.650 173.953 174.700 -0.162 0.000 1.027 215 T CA -0.829 61.207 62.100 -0.106 0.000 0.988 215 T CB 1.603 70.432 68.868 -0.065 0.000 1.043 215 T HN 0.381 nan 8.240 nan 0.000 0.461 216 H N 1.784 120.858 119.070 0.007 0.000 2.472 216 H HA 0.493 5.024 4.556 -0.041 0.000 0.335 216 H C 0.924 176.310 175.328 0.096 0.000 1.136 216 H CA -0.300 55.780 56.048 0.053 0.000 1.264 216 H CB 2.024 31.812 29.762 0.043 0.000 1.486 216 H HN 0.964 nan 8.280 nan 0.000 0.517 217 T N -0.485 114.238 114.554 0.282 0.000 2.833 217 T HA 0.189 4.514 4.350 -0.041 0.000 0.292 217 T C 0.461 175.320 174.700 0.265 0.000 1.031 217 T CA -1.060 61.219 62.100 0.299 0.000 0.937 217 T CB 0.795 69.925 68.868 0.437 0.000 1.256 217 T HN 0.695 nan 8.240 nan 0.000 0.551 218 E N -0.106 120.240 120.200 0.243 0.000 2.371 218 E HA 0.429 4.755 4.350 -0.041 0.000 0.257 218 E C -0.743 175.893 176.600 0.059 0.000 1.134 218 E CA -1.083 55.376 56.400 0.099 0.000 0.919 218 E CB 0.517 30.240 29.700 0.039 0.000 1.025 218 E HN 0.362 nan 8.360 nan 0.000 0.438 219 V N 2.695 122.584 119.914 -0.042 0.000 2.508 219 V HA -0.045 4.050 4.120 -0.041 0.000 0.281 219 V C 0.274 176.239 176.094 -0.215 0.000 1.041 219 V CA -0.008 62.210 62.300 -0.136 0.000 1.016 219 V CB -0.417 31.276 31.823 -0.217 0.000 0.984 219 V HN 0.735 nan 8.190 nan 0.000 0.478 220 F N 3.132 122.799 119.950 -0.471 0.000 2.678 220 F HA 0.461 4.963 4.527 -0.042 0.000 0.305 220 F C 0.423 175.986 175.800 -0.394 0.000 1.090 220 F CA -0.617 57.034 58.000 -0.582 0.000 1.272 220 F CB -0.577 37.848 39.000 -0.958 0.000 1.060 220 F HN 0.670 nan 8.300 nan 0.000 0.576 221 H N -2.455 116.176 119.070 -0.731 0.000 3.046 221 H HA 0.726 5.257 4.556 -0.042 0.000 0.363 221 H C -3.444 171.635 175.328 -0.415 0.000 1.203 221 H CA -2.661 53.026 56.048 -0.601 0.000 1.169 221 H CB 0.757 29.986 29.762 -0.888 0.000 1.851 221 H HN -0.242 nan 8.280 nan 0.000 0.546 222 P HA 0.057 nan 4.420 nan 0.000 0.272 222 P C 0.688 177.880 177.300 -0.180 0.000 1.230 222 P CA -0.317 62.666 63.100 -0.194 0.000 0.788 222 P CB 0.937 32.547 31.700 -0.150 0.000 0.949 223 E N 0.540 120.632 120.200 -0.180 0.000 2.160 223 E HA -0.217 4.108 4.350 -0.041 0.000 0.195 223 E C 0.414 176.862 176.600 -0.252 0.000 0.991 223 E CA 1.514 57.828 56.400 -0.143 0.000 0.810 223 E CB -0.117 29.533 29.700 -0.084 0.000 0.742 223 E HN 0.589 nan 8.360 nan 0.000 0.466 224 D N -0.472 119.727 120.400 -0.334 0.000 2.325 224 D HA 0.011 4.626 4.640 -0.041 0.000 0.225 224 D C 0.021 175.761 176.300 -0.932 0.000 1.096 224 D CA 0.019 53.674 54.000 -0.575 0.000 0.844 224 D CB 0.054 40.709 40.800 -0.242 0.000 0.925 224 D HN -0.044 nan 8.370 nan 0.000 0.513 225 E N 0.437 120.165 120.200 -0.787 0.000 2.114 225 E HA 0.262 4.587 4.350 -0.041 0.000 0.266 225 E C -1.160 174.946 176.600 -0.824 0.000 0.896 225 E CA -0.840 55.169 56.400 -0.651 0.000 0.750 225 E CB 0.552 30.078 29.700 -0.291 0.000 1.121 225 E HN -0.020 nan 8.360 nan 0.000 0.413 226 F N 4.398 124.095 119.950 -0.423 0.000 2.391 226 F HA 0.289 4.791 4.527 -0.041 0.000 0.359 226 F C -0.217 175.231 175.800 -0.587 0.000 1.122 226 F CA -0.856 56.765 58.000 -0.633 0.000 1.120 226 F CB 0.472 38.811 39.000 -1.101 0.000 1.142 226 F HN 0.333 nan 8.300 nan 0.000 0.483 227 L N 5.162 126.134 121.223 -0.419 0.000 2.290 227 L HA 0.365 4.680 4.340 -0.041 0.000 0.284 227 L C 0.533 177.427 176.870 0.041 0.000 1.078 227 L CA -0.496 54.108 54.840 -0.393 0.000 0.815 227 L CB 0.359 41.670 42.059 -1.246 0.000 1.162 227 L HN 0.507 nan 8.230 nan 0.000 0.435 228 I N -0.014 120.750 120.570 0.324 0.000 3.161 228 I HA 0.034 4.179 4.170 -0.041 0.000 0.284 228 I C 0.921 177.240 176.117 0.337 0.000 1.252 228 I CA -0.005 61.521 61.300 0.377 0.000 1.374 228 I CB 0.440 38.647 38.000 0.344 0.000 1.359 228 I HN 0.545 nan 8.210 nan 0.000 0.606 229 N N 1.099 119.853 118.700 0.090 0.000 2.494 229 N HA -0.051 4.664 4.740 -0.041 0.000 0.182 229 N C -0.277 174.906 175.510 -0.545 0.000 1.076 229 N CA 0.855 53.723 53.050 -0.303 0.000 0.908 229 N CB -0.336 37.591 38.487 -0.933 0.000 0.967 229 N HN 0.655 nan 8.380 nan 0.000 0.449 230 H N 0.055 118.998 119.070 -0.212 0.000 2.317 230 H HA 0.280 4.811 4.556 -0.042 0.000 0.231 230 H C -2.159 173.077 175.328 -0.152 0.000 1.442 230 H CA -1.560 54.391 56.048 -0.162 0.000 1.336 230 H CB 0.726 30.374 29.762 -0.190 0.000 1.533 230 H HN 0.141 nan 8.280 nan 0.000 0.522 231 P HA 0.255 nan 4.420 nan 0.000 0.274 231 P C -0.363 176.848 177.300 -0.148 0.000 1.246 231 P CA -0.516 62.242 63.100 -0.570 0.000 0.795 231 P CB 1.416 32.101 31.700 -1.691 0.000 1.006 232 A N 1.640 124.402 122.820 -0.097 0.000 2.292 232 A HA 0.522 4.817 4.320 -0.041 0.000 0.319 232 A C -1.410 176.164 177.584 -0.017 0.000 1.206 232 A CA -0.383 51.714 52.037 0.100 0.000 0.835 232 A CB 0.273 19.372 19.000 0.165 0.000 1.164 232 A HN 0.573 nan 8.150 nan 0.000 0.505 233 Y N 2.076 122.307 120.300 -0.115 0.000 2.346 233 Y HA 0.543 5.067 4.550 -0.042 0.000 0.332 233 Y C -0.226 175.628 175.900 -0.077 0.000 0.985 233 Y CA -0.951 56.926 58.100 -0.372 0.000 1.112 233 Y CB 2.043 39.906 38.460 -0.996 0.000 1.170 233 Y HN 0.559 nan 8.280 nan 0.000 0.447 234 S N 5.753 121.168 115.700 -0.474 0.000 2.423 234 S HA 0.185 4.630 4.470 -0.041 0.000 0.317 234 S C 0.836 174.986 174.600 -0.750 0.000 1.065 234 S CA -0.400 57.593 58.200 -0.344 0.000 1.111 234 S CB 0.922 64.140 63.200 0.031 0.000 0.968 234 S HN 1.014 nan 8.310 nan 0.000 0.474 235 Q N 4.193 123.571 119.800 -0.703 0.000 2.084 235 Q HA -0.085 4.230 4.340 -0.041 0.000 0.202 235 Q C 1.616 177.489 176.000 -0.211 0.000 0.978 235 Q CA 1.517 56.998 55.803 -0.536 0.000 0.844 235 Q CB 0.013 28.670 28.738 -0.134 0.000 0.898 235 Q HN 0.706 nan 8.270 nan 0.000 0.426 236 K N -0.631 119.694 120.400 -0.125 0.000 2.147 236 K HA -0.093 4.202 4.320 -0.041 0.000 0.205 236 K C 1.684 178.255 176.600 -0.048 0.000 1.049 236 K CA 1.102 57.356 56.287 -0.054 0.000 0.936 236 K CB 0.034 32.515 32.500 -0.032 0.000 0.722 236 K HN 0.173 nan 8.250 nan 0.000 0.446 237 A N 0.082 122.865 122.820 -0.063 0.000 2.238 237 A HA 0.218 4.513 4.320 -0.041 0.000 0.210 237 A C 1.306 178.855 177.584 -0.059 0.000 1.179 237 A CA 0.647 52.671 52.037 -0.021 0.000 0.827 237 A CB -0.026 19.017 19.000 0.073 0.000 0.856 237 A HN 0.357 nan 8.150 nan 0.000 0.488 238 G N -0.503 108.226 108.800 -0.117 0.000 2.225 238 G HA2 -0.286 3.649 3.960 -0.041 0.000 0.267 238 G HA3 -0.286 3.649 3.960 -0.041 0.000 0.267 238 G C 0.203 175.052 174.900 -0.086 0.000 1.024 238 G CA 0.705 45.762 45.100 -0.072 0.000 0.784 238 G HN 0.726 nan 8.290 nan 0.000 0.507 239 R N -0.261 120.150 120.500 -0.149 0.000 2.338 239 R HA 0.726 5.041 4.340 -0.041 0.000 0.317 239 R C -0.353 175.829 176.300 -0.197 0.000 0.968 239 R CA -0.951 55.015 56.100 -0.223 0.000 0.849 239 R CB 0.735 30.816 30.300 -0.365 0.000 1.128 239 R HN 0.234 nan 8.270 nan 0.000 0.448 240 L N 5.504 126.584 121.223 -0.239 0.000 2.298 240 L HA 0.518 4.833 4.340 -0.041 0.000 0.284 240 L C -1.146 175.558 176.870 -0.277 0.000 1.013 240 L CA -1.002 53.651 54.840 -0.312 0.000 0.824 240 L CB 1.669 43.403 42.059 -0.542 0.000 1.221 240 L HN 0.449 nan 8.230 nan 0.000 0.418 241 V N 4.754 124.511 119.914 -0.260 0.000 2.328 241 V HA 0.294 4.389 4.120 -0.041 0.000 0.278 241 V C -0.793 175.277 176.094 -0.040 0.000 1.021 241 V CA -0.462 61.755 62.300 -0.138 0.000 0.838 241 V CB 1.419 33.153 31.823 -0.148 0.000 0.999 241 V HN 0.632 nan 8.190 nan 0.000 0.447 242 W N 8.424 129.691 121.300 -0.055 0.000 2.391 242 W HA 0.497 5.132 4.660 -0.042 0.000 0.312 242 W C -2.855 173.690 176.519 0.043 0.000 1.003 242 W CA -2.859 54.475 57.345 -0.018 0.000 1.375 242 W CB 2.147 31.583 29.460 -0.039 0.000 1.253 242 W HN 0.406 nan 8.180 nan 0.000 0.416 243 P HA 0.233 nan 4.420 nan 0.000 0.276 243 P C 0.165 177.614 177.300 0.249 0.000 1.244 243 P CA 0.312 63.556 63.100 0.240 0.000 0.801 243 P CB 1.316 33.131 31.700 0.192 0.000 1.006 244 T N -1.690 112.949 114.554 0.142 0.000 2.922 244 T HA 0.272 4.597 4.350 -0.041 0.000 0.281 244 T C 0.783 175.615 174.700 0.220 0.000 1.005 244 T CA -0.224 61.935 62.100 0.099 0.000 0.982 244 T CB 0.120 68.986 68.868 -0.005 0.000 1.158 244 T HN 0.142 nan 8.240 nan 0.000 0.566 245 Y N 0.981 121.295 120.300 0.022 0.000 2.384 245 Y HA -0.018 4.507 4.550 -0.042 0.000 0.289 245 Y C 2.933 178.824 175.900 -0.015 0.000 1.152 245 Y CA 1.494 59.591 58.100 -0.005 0.000 1.258 245 Y CB -1.274 37.151 38.460 -0.058 0.000 0.979 245 Y HN 0.903 nan 8.280 nan 0.000 0.549 246 T N -4.953 109.683 114.554 0.137 0.000 3.086 246 T HA 0.414 4.740 4.350 -0.041 0.000 0.250 246 T C 1.733 176.465 174.700 0.053 0.000 1.074 246 T CA 0.571 62.709 62.100 0.064 0.000 0.988 246 T CB 0.118 68.999 68.868 0.021 0.000 0.988 246 T HN 0.361 nan 8.240 nan 0.000 0.530 247 G N 1.484 110.325 108.800 0.068 0.000 2.176 247 G HA2 -0.242 3.693 3.960 -0.041 0.000 0.232 247 G HA3 -0.242 3.693 3.960 -0.041 0.000 0.232 247 G C -0.025 174.880 174.900 0.009 0.000 0.986 247 G CA 0.036 45.168 45.100 0.052 0.000 0.643 247 G HN 0.814 nan 8.290 nan 0.000 0.522 248 K N 0.698 121.084 120.400 -0.022 0.000 2.401 248 K HA 0.524 4.819 4.320 -0.041 0.000 0.278 248 K C -0.037 176.498 176.600 -0.109 0.000 1.018 248 K CA -0.210 56.020 56.287 -0.095 0.000 0.981 248 K CB 0.119 32.532 32.500 -0.145 0.000 0.933 248 K HN 0.259 nan 8.250 nan 0.000 0.477 249 I N 4.930 125.419 120.570 -0.136 0.000 2.389 249 I HA 0.173 4.318 4.170 -0.041 0.000 0.288 249 I C -0.273 175.769 176.117 -0.125 0.000 0.999 249 I CA -0.859 60.397 61.300 -0.072 0.000 1.129 249 I CB 1.305 39.301 38.000 -0.007 0.000 1.288 249 I HN 0.566 nan 8.210 nan 0.000 0.444 250 H N 6.268 125.399 119.070 0.102 0.000 2.489 250 H HA 0.408 4.939 4.556 -0.041 0.000 0.322 250 H C -0.704 174.682 175.328 0.096 0.000 1.091 250 H CA -0.296 55.833 56.048 0.135 0.000 1.291 250 H CB 1.589 31.499 29.762 0.246 0.000 1.436 250 H HN 0.510 nan 8.280 nan 0.000 0.480 251 Q N 2.769 122.660 119.800 0.151 0.000 2.333 251 Q HA 0.423 4.738 4.340 -0.041 0.000 0.267 251 Q C -0.771 175.204 176.000 -0.042 0.000 1.012 251 Q CA -0.952 54.856 55.803 0.009 0.000 0.824 251 Q CB 2.324 31.032 28.738 -0.050 0.000 1.290 251 Q HN 0.432 nan 8.270 nan 0.000 0.449 252 I N 1.538 122.003 120.570 -0.176 0.000 2.436 252 I HA 0.173 4.318 4.170 -0.041 0.000 0.289 252 I C -0.661 175.248 176.117 -0.348 0.000 1.010 252 I CA -0.552 60.540 61.300 -0.347 0.000 1.098 252 I CB 1.800 39.492 38.000 -0.513 0.000 1.266 252 I HN 0.449 nan 8.210 nan 0.000 0.434 253 D N 6.014 126.208 120.400 -0.343 0.000 2.274 253 D HA 0.413 5.029 4.640 -0.041 0.000 0.239 253 D C 0.115 176.219 176.300 -0.326 0.000 1.104 253 D CA -0.092 53.747 54.000 -0.268 0.000 0.840 253 D CB 1.017 41.706 40.800 -0.185 0.000 1.100 253 D HN 0.492 nan 8.370 nan 0.000 0.477 254 L N 2.854 123.903 121.223 -0.289 0.000 2.766 254 L HA 0.086 4.401 4.340 -0.041 0.000 0.242 254 L C 2.109 178.889 176.870 -0.151 0.000 1.136 254 L CA -0.023 54.621 54.840 -0.327 0.000 0.933 254 L CB 0.006 41.803 42.059 -0.437 0.000 1.241 254 L HN 0.427 nan 8.230 nan 0.000 0.522 255 S N -0.179 115.458 115.700 -0.105 0.000 2.402 255 S HA -0.233 4.212 4.470 -0.041 0.000 0.233 255 S C 2.121 176.703 174.600 -0.030 0.000 1.030 255 S CA 1.602 59.772 58.200 -0.049 0.000 1.003 255 S CB -0.513 62.660 63.200 -0.044 0.000 0.813 255 S HN 0.550 nan 8.310 nan 0.000 0.477 256 S N 0.555 116.226 115.700 -0.047 0.000 2.489 256 S HA 0.387 4.832 4.470 -0.041 0.000 0.228 256 S C 1.708 176.310 174.600 0.003 0.000 0.995 256 S CA 0.846 59.031 58.200 -0.024 0.000 0.934 256 S CB -0.555 62.624 63.200 -0.035 0.000 0.771 256 S HN 1.547 nan 8.310 nan 0.000 0.522 257 G N 0.141 108.949 108.800 0.014 0.000 2.218 257 G HA2 -0.118 3.817 3.960 -0.041 0.000 0.216 257 G HA3 -0.118 3.817 3.960 -0.041 0.000 0.216 257 G C -0.446 174.547 174.900 0.155 0.000 0.994 257 G CA 0.099 45.252 45.100 0.088 0.000 0.637 257 G HN 0.556 nan 8.290 nan 0.000 0.505 258 D N 0.378 120.814 120.400 0.059 0.000 2.527 258 D HA 0.637 5.252 4.640 -0.041 0.000 0.233 258 D C 0.335 176.561 176.300 -0.122 0.000 1.063 258 D CA 0.358 54.407 54.000 0.083 0.000 0.880 258 D CB 1.734 42.560 40.800 0.044 0.000 1.457 258 D HN 0.586 nan 8.370 nan 0.000 0.475 259 A N 1.784 124.497 122.820 -0.179 0.000 2.454 259 A HA 0.248 4.543 4.320 -0.041 0.000 0.260 259 A C 0.213 177.473 177.584 -0.539 0.000 1.106 259 A CA 0.228 51.952 52.037 -0.522 0.000 0.780 259 A CB 0.314 18.951 19.000 -0.604 0.000 1.044 259 A HN 0.210 nan 8.150 nan 0.000 0.498 260 K N 3.535 123.585 120.400 -0.584 0.000 2.450 260 K HA 0.401 4.696 4.320 -0.041 0.000 0.257 260 K C -1.791 174.523 176.600 -0.476 0.000 0.953 260 K CA -0.417 55.634 56.287 -0.392 0.000 0.844 260 K CB 0.511 32.886 32.500 -0.209 0.000 1.103 260 K HN 0.486 nan 8.250 nan 0.000 0.429 261 F N 4.741 124.630 119.950 -0.101 0.000 2.421 261 F HA 0.240 4.742 4.527 -0.042 0.000 0.358 261 F C 0.636 176.409 175.800 -0.045 0.000 1.115 261 F CA -0.643 57.301 58.000 -0.095 0.000 1.160 261 F CB 0.444 39.405 39.000 -0.066 0.000 1.123 261 F HN 0.237 nan 8.300 nan 0.000 0.508 262 L N 5.548 126.829 121.223 0.097 0.000 2.456 262 L HA 0.420 4.735 4.340 -0.041 0.000 0.257 262 L C -1.806 175.119 176.870 0.092 0.000 1.162 262 L CA -1.910 52.965 54.840 0.059 0.000 0.808 262 L CB -0.329 41.734 42.059 0.007 0.000 1.136 262 L HN 0.391 nan 8.230 nan 0.000 0.466 263 P HA 0.187 nan 4.420 nan 0.000 0.271 263 P C -1.070 176.246 177.300 0.027 0.000 1.216 263 P CA -0.455 62.672 63.100 0.045 0.000 0.771 263 P CB 0.797 32.509 31.700 0.020 0.000 0.864 264 A N 3.105 125.932 122.820 0.012 0.000 2.407 264 A HA 0.482 4.777 4.320 -0.041 0.000 0.248 264 A C 0.360 177.904 177.584 -0.068 0.000 1.082 264 A CA -0.235 51.764 52.037 -0.065 0.000 0.785 264 A CB 0.085 18.987 19.000 -0.164 0.000 1.020 264 A HN 0.529 nan 8.150 nan 0.000 0.489 265 V N -0.716 119.148 119.914 -0.083 0.000 2.876 265 V HA 0.670 4.766 4.120 -0.041 0.000 0.312 265 V C -0.679 175.370 176.094 -0.075 0.000 1.085 265 V CA -1.022 61.239 62.300 -0.065 0.000 0.945 265 V CB 2.033 33.829 31.823 -0.046 0.000 1.017 265 V HN 0.784 nan 8.190 nan 0.000 0.428 266 E N 2.426 122.586 120.200 -0.066 0.000 2.167 266 E HA 0.531 4.857 4.350 -0.041 0.000 0.284 266 E C 0.811 177.376 176.600 -0.057 0.000 1.016 266 E CA 0.151 56.514 56.400 -0.062 0.000 0.817 266 E CB 1.905 31.569 29.700 -0.059 0.000 1.080 266 E HN 0.956 nan 8.360 nan 0.000 0.397 267 A N 4.331 127.124 122.820 -0.045 0.000 2.067 267 A HA 0.062 4.357 4.320 -0.041 0.000 0.217 267 A C 0.866 178.409 177.584 -0.067 0.000 1.156 267 A CA 0.532 52.541 52.037 -0.046 0.000 0.683 267 A CB 0.169 19.162 19.000 -0.013 0.000 0.808 267 A HN 0.502 nan 8.150 nan 0.000 0.455 268 L N 0.751 121.937 121.223 -0.062 0.000 2.325 268 L HA 0.350 4.665 4.340 -0.041 0.000 0.278 268 L C 0.777 177.581 176.870 -0.109 0.000 1.023 268 L CA -0.766 54.017 54.840 -0.095 0.000 0.811 268 L CB 1.946 43.981 42.059 -0.040 0.000 1.249 268 L HN 0.303 nan 8.230 nan 0.000 0.431 269 T N -2.321 112.138 114.554 -0.159 0.000 2.766 269 T HA 0.094 4.419 4.350 -0.041 0.000 0.295 269 T C 0.997 175.634 174.700 -0.106 0.000 1.024 269 T CA -0.654 61.365 62.100 -0.136 0.000 1.018 269 T CB 0.982 69.749 68.868 -0.168 0.000 1.002 269 T HN 0.535 nan 8.240 nan 0.000 0.532 270 E N 0.831 120.982 120.200 -0.082 0.000 2.077 270 E HA -0.123 4.202 4.350 -0.041 0.000 0.193 270 E C 2.462 179.029 176.600 -0.055 0.000 0.989 270 E CA 1.569 57.935 56.400 -0.057 0.000 0.800 270 E CB -0.975 28.697 29.700 -0.048 0.000 0.746 270 E HN 0.834 nan 8.360 nan 0.000 0.452 271 A N 1.455 124.229 122.820 -0.077 0.000 1.898 271 A HA -0.202 4.093 4.320 -0.041 0.000 0.216 271 A C 2.054 179.595 177.584 -0.072 0.000 1.181 271 A CA 1.505 53.501 52.037 -0.069 0.000 0.620 271 A CB -0.410 18.537 19.000 -0.089 0.000 0.819 271 A HN 0.221 nan 8.150 nan 0.000 0.442 272 E N -0.401 119.701 120.200 -0.164 0.000 2.072 272 E HA -0.162 4.164 4.350 -0.041 0.000 0.191 272 E C 2.313 178.957 176.600 0.073 0.000 0.985 272 E CA 0.982 57.244 56.400 -0.229 0.000 0.801 272 E CB -0.198 29.164 29.700 -0.564 0.000 0.750 272 E HN 0.493 nan 8.360 nan 0.000 0.452 273 R N 0.508 121.022 120.500 0.024 0.000 2.096 273 R HA -0.065 4.250 4.340 -0.041 0.000 0.235 273 R C 2.346 178.684 176.300 0.064 0.000 1.127 273 R CA 1.072 57.208 56.100 0.061 0.000 0.968 273 R CB -0.304 30.005 30.300 0.014 0.000 0.861 273 R HN 0.112 nan 8.270 nan 0.000 0.440 274 A N 1.281 124.126 122.820 0.041 0.000 1.969 274 A HA -0.131 4.164 4.320 -0.041 0.000 0.218 274 A C 1.251 178.874 177.584 0.065 0.000 1.169 274 A CA 1.336 53.395 52.037 0.037 0.000 0.635 274 A CB -0.080 18.930 19.000 0.017 0.000 0.810 274 A HN 0.124 nan 8.150 nan 0.000 0.445 275 D N -0.944 119.529 120.400 0.122 0.000 2.319 275 D HA 0.272 4.887 4.640 -0.041 0.000 0.230 275 D C 1.181 177.569 176.300 0.147 0.000 1.094 275 D CA 0.974 55.070 54.000 0.161 0.000 0.856 275 D CB -0.019 40.934 40.800 0.255 0.000 0.915 275 D HN 0.566 nan 8.370 nan 0.000 0.517 276 G N 0.720 109.591 108.800 0.119 0.000 2.137 276 G HA2 -0.259 3.676 3.960 -0.041 0.000 0.237 276 G HA3 -0.259 3.676 3.960 -0.041 0.000 0.237 276 G C -0.265 174.641 174.900 0.009 0.000 1.002 276 G CA -0.462 44.658 45.100 0.035 0.000 0.702 276 G HN 0.154 nan 8.290 nan 0.000 0.515 277 W N 0.241 121.506 121.300 -0.059 0.000 2.272 277 W HA 0.786 5.421 4.660 -0.042 0.000 0.318 277 W C 1.007 177.499 176.519 -0.044 0.000 1.255 277 W CA -0.286 57.020 57.345 -0.066 0.000 1.200 277 W CB 0.675 30.077 29.460 -0.097 0.000 1.170 277 W HN 0.207 nan 8.180 nan 0.000 0.549 278 R N 3.075 123.671 120.500 0.159 0.000 2.710 278 R HA 0.374 4.690 4.340 -0.041 0.000 0.270 278 R C -2.584 173.785 176.300 0.115 0.000 1.021 278 R CA -1.942 54.221 56.100 0.104 0.000 0.889 278 R CB 2.265 32.582 30.300 0.027 0.000 1.243 278 R HN 0.125 nan 8.270 nan 0.000 0.464 279 P HA 0.313 nan 4.420 nan 0.000 0.276 279 P C -0.696 176.665 177.300 0.102 0.000 1.252 279 P CA -0.256 62.920 63.100 0.126 0.000 0.802 279 P CB 1.226 33.005 31.700 0.132 0.000 1.035 280 G N -1.403 107.467 108.800 0.116 0.000 2.691 280 G HA2 0.577 4.512 3.960 -0.041 0.000 0.298 280 G HA3 0.577 4.512 3.960 -0.041 0.000 0.298 280 G C -0.790 174.183 174.900 0.122 0.000 1.471 280 G CA 0.069 45.233 45.100 0.106 0.000 0.912 280 G HN 0.818 nan 8.290 nan 0.000 0.553 281 G N -0.184 108.697 108.800 0.136 0.000 2.260 281 G HA2 0.137 4.072 3.960 -0.041 0.000 0.250 281 G HA3 0.137 4.072 3.960 -0.041 0.000 0.250 281 G C 0.208 175.247 174.900 0.232 0.000 1.340 281 G CA 0.303 45.505 45.100 0.169 0.000 1.056 281 G HN 0.999 nan 8.290 nan 0.000 0.471 282 W N 0.208 121.465 121.300 -0.072 0.000 3.695 282 W HA 0.315 4.950 4.660 -0.043 0.000 0.238 282 W C 0.652 176.914 176.519 -0.428 0.000 1.486 282 W CA 0.495 57.681 57.345 -0.265 0.000 2.366 282 W CB 0.197 29.533 29.460 -0.206 0.000 1.392 282 W HN 0.463 nan 8.180 nan 0.000 0.556 283 Q N 2.410 122.129 119.800 -0.135 0.000 2.513 283 Q HA -0.013 4.302 4.340 -0.041 0.000 0.227 283 Q C 0.861 176.903 176.000 0.070 0.000 1.257 283 Q CA 0.199 55.964 55.803 -0.063 0.000 0.915 283 Q CB 0.702 29.508 28.738 0.113 0.000 1.507 283 Q HN 0.390 nan 8.270 nan 0.000 0.543 284 Q N 0.222 120.062 119.800 0.067 0.000 2.378 284 Q HA 0.033 4.348 4.340 -0.041 0.000 0.205 284 Q C 0.411 176.504 176.000 0.155 0.000 0.954 284 Q CA 0.446 56.324 55.803 0.124 0.000 0.901 284 Q CB 0.666 29.481 28.738 0.128 0.000 0.981 284 Q HN 0.318 nan 8.270 nan 0.000 0.483 285 V N -0.515 119.496 119.914 0.162 0.000 2.876 285 V HA 0.818 4.913 4.120 -0.041 0.000 0.312 285 V C -1.775 174.452 176.094 0.221 0.000 1.085 285 V CA -0.710 61.705 62.300 0.191 0.000 0.945 285 V CB 1.964 33.885 31.823 0.162 0.000 1.017 285 V HN 0.068 nan 8.190 nan 0.000 0.428 286 A N 4.661 127.650 122.820 0.283 0.000 2.498 286 A HA 0.878 5.173 4.320 -0.041 0.000 0.298 286 A C -2.104 175.750 177.584 0.450 0.000 1.075 286 A CA -0.531 51.687 52.037 0.302 0.000 0.714 286 A CB 1.854 20.970 19.000 0.194 0.000 1.299 286 A HN 1.427 nan 8.150 nan 0.000 0.407 287 Y N 0.556 121.003 120.300 0.245 0.000 2.386 287 Y HA 0.572 5.097 4.550 -0.042 0.000 0.334 287 Y C -0.880 175.163 175.900 0.239 0.000 1.002 287 Y CA -0.552 57.700 58.100 0.253 0.000 1.068 287 Y CB 1.584 40.124 38.460 0.132 0.000 1.203 287 Y HN 0.890 nan 8.280 nan 0.000 0.443 288 H N 5.902 124.748 119.070 -0.373 0.000 2.556 288 H HA 0.362 4.894 4.556 -0.041 0.000 0.310 288 H C 1.200 176.077 175.328 -0.750 0.000 1.057 288 H CA -0.143 55.699 56.048 -0.343 0.000 1.264 288 H CB 0.962 30.710 29.762 -0.022 0.000 1.404 288 H HN 0.869 nan 8.280 nan 0.000 0.462 289 R N 3.736 123.813 120.500 -0.704 0.000 2.070 289 R HA -0.144 4.171 4.340 -0.041 0.000 0.233 289 R C 1.836 178.038 176.300 -0.162 0.000 1.137 289 R CA 1.659 57.517 56.100 -0.403 0.000 0.945 289 R CB -0.371 29.822 30.300 -0.178 0.000 0.845 289 R HN 0.700 nan 8.270 nan 0.000 0.430 290 A N 0.956 123.710 122.820 -0.110 0.000 1.908 290 A HA -0.117 4.178 4.320 -0.041 0.000 0.218 290 A C 2.158 179.831 177.584 0.149 0.000 1.181 290 A CA 1.368 53.451 52.037 0.076 0.000 0.627 290 A CB -0.442 18.644 19.000 0.143 0.000 0.818 290 A HN 0.397 nan 8.150 nan 0.000 0.445 291 L N -1.597 119.810 121.223 0.307 0.000 2.509 291 L HA 0.043 4.358 4.340 -0.041 0.000 0.222 291 L C 0.542 177.435 176.870 0.039 0.000 1.123 291 L CA 0.557 55.452 54.840 0.092 0.000 0.856 291 L CB -0.272 41.751 42.059 -0.061 0.000 0.985 291 L HN 0.459 nan 8.230 nan 0.000 0.456 292 D N 1.385 121.785 120.400 -0.001 0.000 2.705 292 D HA -0.197 4.418 4.640 -0.041 0.000 0.240 292 D C 0.059 176.399 176.300 0.066 0.000 1.137 292 D CA 0.631 54.648 54.000 0.027 0.000 0.677 292 D CB -0.289 40.578 40.800 0.110 0.000 1.049 292 D HN 0.289 nan 8.370 nan 0.000 0.427 293 R N 0.132 120.619 120.500 -0.021 0.000 2.803 293 R HA 0.765 5.080 4.340 -0.041 0.000 0.276 293 R C -0.058 176.272 176.300 0.050 0.000 0.978 293 R CA -1.024 55.052 56.100 -0.041 0.000 0.939 293 R CB 1.543 31.728 30.300 -0.193 0.000 1.179 293 R HN 0.125 nan 8.270 nan 0.000 0.472 294 I N 2.191 122.730 120.570 -0.052 0.000 2.474 294 I HA 0.357 4.502 4.170 -0.041 0.000 0.294 294 I C -1.102 174.906 176.117 -0.181 0.000 1.005 294 I CA -0.884 60.468 61.300 0.087 0.000 1.113 294 I CB 1.333 39.405 38.000 0.119 0.000 1.289 294 I HN 0.409 nan 8.210 nan 0.000 0.436 295 Y N 6.030 126.402 120.300 0.121 0.000 2.364 295 Y HA 0.651 5.176 4.550 -0.041 0.000 0.340 295 Y C -0.563 175.398 175.900 0.102 0.000 0.975 295 Y CA -0.960 57.196 58.100 0.092 0.000 1.089 295 Y CB 1.733 40.263 38.460 0.115 0.000 1.192 295 Y HN 0.328 nan 8.280 nan 0.000 0.454 296 L N 3.811 125.151 121.223 0.195 0.000 2.410 296 L HA 0.553 4.868 4.340 -0.041 0.000 0.270 296 L C -1.437 175.539 176.870 0.177 0.000 0.983 296 L CA -0.650 54.291 54.840 0.169 0.000 0.822 296 L CB 1.673 43.801 42.059 0.116 0.000 1.285 296 L HN 0.658 nan 8.230 nan 0.000 0.409 297 L N 5.919 127.252 121.223 0.184 0.000 2.369 297 L HA 0.544 4.859 4.340 -0.041 0.000 0.279 297 L C -0.384 176.608 176.870 0.203 0.000 1.108 297 L CA -0.274 54.682 54.840 0.193 0.000 0.852 297 L CB 0.843 43.004 42.059 0.170 0.000 1.169 297 L HN 0.617 nan 8.230 nan 0.000 0.452 298 V N 0.396 120.470 119.914 0.266 0.000 3.181 298 V HA 0.786 4.881 4.120 -0.041 0.000 0.308 298 V C -1.075 175.234 176.094 0.357 0.000 1.214 298 V CA -0.708 61.769 62.300 0.295 0.000 1.053 298 V CB 2.464 34.486 31.823 0.333 0.000 1.069 298 V HN 0.685 nan 8.190 nan 0.000 0.441 299 D N -0.567 119.940 120.400 0.178 0.000 2.764 299 D HA 0.232 4.847 4.640 -0.041 0.000 0.293 299 D C -1.525 174.410 176.300 -0.608 0.000 1.287 299 D CA -0.474 53.386 54.000 -0.233 0.000 0.768 299 D CB 2.157 42.953 40.800 -0.006 0.000 1.288 299 D HN 0.798 nan 8.370 nan 0.000 0.426 300 Q N 1.015 120.230 119.800 -0.975 0.000 2.279 300 Q HA 0.522 4.837 4.340 -0.041 0.000 0.256 300 Q C -0.247 175.546 176.000 -0.345 0.000 0.937 300 Q CA -0.079 55.252 55.803 -0.787 0.000 0.933 300 Q CB 1.452 29.695 28.738 -0.824 0.000 1.189 300 Q HN 0.298 nan 8.270 nan 0.000 0.417 301 R N 0.149 120.522 120.500 -0.211 0.000 2.716 301 R HA 0.386 4.701 4.340 -0.041 0.000 0.271 301 R C -1.537 174.722 176.300 -0.070 0.000 1.028 301 R CA -1.039 54.996 56.100 -0.108 0.000 0.883 301 R CB 0.743 31.002 30.300 -0.068 0.000 1.250 301 R HN 0.440 nan 8.270 nan 0.000 0.465 302 D N 0.125 120.506 120.400 -0.032 0.000 2.357 302 D HA -0.035 4.580 4.640 -0.041 0.000 0.242 302 D C 0.910 177.186 176.300 -0.041 0.000 1.153 302 D CA -0.062 53.930 54.000 -0.012 0.000 0.918 302 D CB 1.125 41.950 40.800 0.043 0.000 1.181 302 D HN 0.662 nan 8.370 nan 0.000 0.435 303 E N 0.770 120.902 120.200 -0.114 0.000 2.204 303 E HA -0.176 4.149 4.350 -0.041 0.000 0.195 303 E C 0.602 176.967 176.600 -0.391 0.000 0.990 303 E CA 0.871 57.084 56.400 -0.313 0.000 0.821 303 E CB -0.244 29.157 29.700 -0.497 0.000 0.750 303 E HN 0.608 nan 8.360 nan 0.000 0.477 304 W N 0.804 122.161 121.300 0.096 0.000 3.151 304 W HA 0.314 4.949 4.660 -0.042 0.000 0.424 304 W C 0.562 177.144 176.519 0.105 0.000 1.012 304 W CA -0.906 56.536 57.345 0.162 0.000 2.018 304 W CB 0.773 30.305 29.460 0.120 0.000 1.087 304 W HN -0.180 nan 8.180 nan 0.000 0.740 305 R N 1.010 121.624 120.500 0.190 0.000 2.791 305 R HA 0.063 4.378 4.340 -0.041 0.000 0.357 305 R C 1.322 177.624 176.300 0.004 0.000 1.173 305 R CA -0.029 56.106 56.100 0.058 0.000 1.060 305 R CB -0.548 29.777 30.300 0.042 0.000 1.406 305 R HN 0.489 nan 8.270 nan 0.000 0.580 306 H N -0.729 118.306 119.070 -0.057 0.000 2.561 306 H HA 0.077 4.608 4.556 -0.042 0.000 0.278 306 H C 0.339 175.665 175.328 -0.004 0.000 1.014 306 H CA 0.468 56.441 56.048 -0.124 0.000 1.211 306 H CB 0.310 29.819 29.762 -0.422 0.000 1.365 306 H HN 0.053 nan 8.280 nan 0.000 0.594 307 K N 1.462 121.767 120.400 -0.158 0.000 2.373 307 K HA 0.085 4.380 4.320 -0.041 0.000 0.202 307 K C 0.390 177.031 176.600 0.068 0.000 1.025 307 K CA 0.223 56.527 56.287 0.030 0.000 1.115 307 K CB 0.937 33.471 32.500 0.057 0.000 0.858 307 K HN 0.321 nan 8.250 nan 0.000 0.525 308 T N -0.979 113.593 114.554 0.031 0.000 2.882 308 T HA 0.490 4.815 4.350 -0.041 0.000 0.287 308 T C 0.531 175.269 174.700 0.063 0.000 1.014 308 T CA -0.940 61.183 62.100 0.040 0.000 1.049 308 T CB 1.541 70.422 68.868 0.021 0.000 1.001 308 T HN 0.096 nan 8.240 nan 0.000 0.525 309 A N 1.857 124.712 122.820 0.059 0.000 2.425 309 A HA 0.545 4.840 4.320 -0.041 0.000 0.242 309 A C 0.554 178.181 177.584 0.072 0.000 1.077 309 A CA -0.551 51.529 52.037 0.072 0.000 0.781 309 A CB -0.148 18.889 19.000 0.061 0.000 1.020 309 A HN 0.847 nan 8.150 nan 0.000 0.494 310 S N -0.464 115.291 115.700 0.093 0.000 2.607 310 S HA 0.538 4.983 4.470 -0.041 0.000 0.303 310 S C 0.594 175.252 174.600 0.097 0.000 1.086 310 S CA -0.698 57.573 58.200 0.119 0.000 0.995 310 S CB 1.691 64.989 63.200 0.164 0.000 1.084 310 S HN 0.646 nan 8.310 nan 0.000 0.507 311 R N -0.034 120.533 120.500 0.113 0.000 2.437 311 R HA 0.329 4.644 4.340 -0.041 0.000 0.257 311 R C -1.020 175.064 176.300 -0.359 0.000 0.927 311 R CA 0.287 56.300 56.100 -0.145 0.000 1.078 311 R CB 0.299 30.421 30.300 -0.296 0.000 1.161 311 R HN 0.407 nan 8.270 nan 0.000 0.529 312 F N -0.828 119.202 119.950 0.133 0.000 2.588 312 F HA 0.502 5.004 4.527 -0.042 0.000 0.314 312 F C -0.306 175.591 175.800 0.163 0.000 1.069 312 F CA -1.325 56.785 58.000 0.183 0.000 0.931 312 F CB 1.776 40.967 39.000 0.318 0.000 1.260 312 F HN -0.444 nan 8.300 nan 0.000 0.465 313 V N 2.543 122.658 119.914 0.335 0.000 2.577 313 V HA 0.603 4.698 4.120 -0.041 0.000 0.303 313 V C -0.908 175.230 176.094 0.073 0.000 1.042 313 V CA -0.936 61.501 62.300 0.228 0.000 0.872 313 V CB 1.966 33.951 31.823 0.270 0.000 0.998 313 V HN 0.652 nan 8.190 nan 0.000 0.423 314 V N 3.402 123.328 119.914 0.019 0.000 2.547 314 V HA 0.852 4.947 4.120 -0.041 0.000 0.299 314 V C -0.427 175.554 176.094 -0.188 0.000 1.040 314 V CA -0.648 61.570 62.300 -0.136 0.000 0.913 314 V CB 1.673 33.429 31.823 -0.112 0.000 0.992 314 V HN 0.495 nan 8.190 nan 0.000 0.449 315 V N 6.004 125.717 119.914 -0.336 0.000 2.495 315 V HA 0.691 4.786 4.120 -0.041 0.000 0.298 315 V C -0.100 175.806 176.094 -0.313 0.000 1.031 315 V CA -0.418 61.632 62.300 -0.418 0.000 0.871 315 V CB 1.169 32.680 31.823 -0.520 0.000 0.988 315 V HN 1.052 nan 8.190 nan 0.000 0.432 316 L N 0.445 121.504 121.223 -0.275 0.000 2.376 316 L HA 0.783 5.098 4.340 -0.041 0.000 0.258 316 L C -0.622 176.165 176.870 -0.138 0.000 1.013 316 L CA -0.756 53.979 54.840 -0.174 0.000 0.822 316 L CB 2.175 44.162 42.059 -0.119 0.000 1.388 316 L HN 0.468 nan 8.230 nan 0.000 0.413 317 D N 1.122 121.468 120.400 -0.091 0.000 2.343 317 D HA 0.283 4.898 4.640 -0.041 0.000 0.255 317 D C 0.856 177.149 176.300 -0.011 0.000 1.187 317 D CA 0.410 54.382 54.000 -0.048 0.000 0.875 317 D CB 2.249 43.025 40.800 -0.040 0.000 1.136 317 D HN 0.790 nan 8.370 nan 0.000 0.469 318 A N 5.017 127.862 122.820 0.041 0.000 2.015 318 A HA -0.159 4.136 4.320 -0.041 0.000 0.219 318 A C 1.955 179.561 177.584 0.036 0.000 1.163 318 A CA 1.120 53.198 52.037 0.069 0.000 0.646 318 A CB -0.053 19.062 19.000 0.192 0.000 0.806 318 A HN 0.647 nan 8.150 nan 0.000 0.448 319 K N -0.785 119.633 120.400 0.031 0.000 2.044 319 K HA -0.062 4.233 4.320 -0.041 0.000 0.204 319 K C 1.977 178.577 176.600 0.000 0.000 1.049 319 K CA 1.720 58.016 56.287 0.016 0.000 0.945 319 K CB -0.240 32.269 32.500 0.016 0.000 0.724 319 K HN 0.629 nan 8.250 nan 0.000 0.440 320 T N -3.472 111.078 114.554 -0.008 0.000 3.001 320 T HA 0.229 4.554 4.350 -0.041 0.000 0.251 320 T C 1.411 176.095 174.700 -0.027 0.000 1.040 320 T CA 0.436 62.526 62.100 -0.017 0.000 0.985 320 T CB 0.747 69.603 68.868 -0.020 0.000 1.011 320 T HN 0.349 nan 8.240 nan 0.000 0.509 321 G N 1.490 110.272 108.800 -0.030 0.000 2.179 321 G HA2 -0.279 3.656 3.960 -0.041 0.000 0.260 321 G HA3 -0.279 3.656 3.960 -0.041 0.000 0.260 321 G C -0.160 174.706 174.900 -0.056 0.000 0.977 321 G CA 0.269 45.344 45.100 -0.042 0.000 0.641 321 G HN 0.832 nan 8.290 nan 0.000 0.533 322 E N 0.402 120.569 120.200 -0.055 0.000 2.415 322 E HA 0.297 4.622 4.350 -0.041 0.000 0.263 322 E C 0.853 177.400 176.600 -0.087 0.000 0.995 322 E CA -0.614 55.747 56.400 -0.065 0.000 0.915 322 E CB 0.295 29.962 29.700 -0.055 0.000 0.951 322 E HN 0.308 nan 8.360 nan 0.000 0.449 323 R N 4.178 124.619 120.500 -0.098 0.000 2.351 323 R HA 0.024 4.339 4.340 -0.041 0.000 0.318 323 R C 0.025 176.249 176.300 -0.128 0.000 1.055 323 R CA 0.109 56.133 56.100 -0.127 0.000 0.968 323 R CB 0.208 30.427 30.300 -0.134 0.000 0.974 323 R HN 0.550 nan 8.270 nan 0.000 0.439 324 L N 3.158 124.286 121.223 -0.157 0.000 2.316 324 L HA 0.503 4.818 4.340 -0.041 0.000 0.207 324 L C 0.304 177.072 176.870 -0.169 0.000 1.070 324 L CA 1.440 56.193 54.840 -0.146 0.000 0.820 324 L CB -0.444 41.523 42.059 -0.154 0.000 0.992 324 L HN 0.862 nan 8.230 nan 0.000 0.466 325 A N -1.057 121.603 122.820 -0.267 0.000 2.567 325 A HA 0.591 4.886 4.320 -0.041 0.000 0.291 325 A C -1.163 176.137 177.584 -0.475 0.000 1.048 325 A CA -0.655 51.171 52.037 -0.352 0.000 0.661 325 A CB 1.073 19.800 19.000 -0.454 0.000 1.288 325 A HN -0.104 nan 8.150 nan 0.000 0.424 326 K N 1.125 121.278 120.400 -0.412 0.000 2.637 326 K HA 0.618 4.913 4.320 -0.041 0.000 0.248 326 K C -1.939 174.621 176.600 -0.066 0.000 0.971 326 K CA -0.379 55.748 56.287 -0.267 0.000 0.858 326 K CB 0.668 33.078 32.500 -0.150 0.000 1.170 326 K HN 0.450 nan 8.250 nan 0.000 0.443 327 F N 1.962 121.987 119.950 0.126 0.000 2.422 327 F HA 0.344 4.846 4.527 -0.042 0.000 0.333 327 F C 0.432 176.300 175.800 0.114 0.000 1.095 327 F CA -0.894 57.166 58.000 0.100 0.000 1.038 327 F CB 1.381 40.407 39.000 0.044 0.000 1.156 327 F HN 0.376 nan 8.300 nan 0.000 0.483 328 E N 3.430 123.768 120.200 0.231 0.000 2.081 328 E HA 0.168 4.494 4.350 -0.041 0.000 0.281 328 E C 0.485 176.998 176.600 -0.145 0.000 0.986 328 E CA -0.341 55.998 56.400 -0.102 0.000 0.796 328 E CB 0.995 30.664 29.700 -0.052 0.000 1.085 328 E HN 0.495 nan 8.360 nan 0.000 0.398 329 M N 1.018 120.470 119.600 -0.247 0.000 2.319 329 M HA 0.012 4.467 4.480 -0.041 0.000 0.265 329 M C 1.565 177.729 176.300 -0.226 0.000 1.068 329 M CA 1.062 56.246 55.300 -0.193 0.000 1.118 329 M CB -0.965 31.527 32.600 -0.180 0.000 1.395 329 M HN 0.880 nan 8.290 nan 0.000 0.435 330 G N 0.445 109.029 108.800 -0.360 0.000 2.162 330 G HA2 -0.256 3.679 3.960 -0.041 0.000 0.260 330 G HA3 -0.256 3.679 3.960 -0.041 0.000 0.260 330 G C -0.027 174.395 174.900 -0.798 0.000 0.976 330 G CA 0.807 45.600 45.100 -0.510 0.000 0.655 330 G HN 0.575 nan 8.290 nan 0.000 0.533 331 H N -1.237 117.672 119.070 -0.269 0.000 2.990 331 H HA 0.522 5.053 4.556 -0.041 0.000 0.336 331 H C -0.945 174.288 175.328 -0.158 0.000 1.306 331 H CA -1.029 54.860 56.048 -0.266 0.000 1.118 331 H CB 0.904 30.333 29.762 -0.554 0.000 1.856 331 H HN 0.028 nan 8.280 nan 0.000 0.538 332 E N 2.063 122.303 120.200 0.067 0.000 2.003 332 E HA 0.119 4.444 4.350 -0.041 0.000 0.279 332 E C -0.264 176.386 176.600 0.082 0.000 1.132 332 E CA -0.073 56.358 56.400 0.053 0.000 0.888 332 E CB 0.357 30.090 29.700 0.055 0.000 1.056 332 E HN 0.259 nan 8.360 nan 0.000 0.399 333 I N 2.712 123.327 120.570 0.075 0.000 2.359 333 I HA 0.135 4.280 4.170 -0.041 0.000 0.294 333 I C 1.135 177.317 176.117 0.108 0.000 0.987 333 I CA -0.270 61.093 61.300 0.104 0.000 1.225 333 I CB 1.230 39.288 38.000 0.096 0.000 1.366 333 I HN 0.345 nan 8.210 nan 0.000 0.466 334 D N 2.859 123.327 120.400 0.114 0.000 2.379 334 D HA 0.084 4.699 4.640 -0.041 0.000 0.218 334 D C 0.079 176.476 176.300 0.163 0.000 1.006 334 D CA 0.729 54.805 54.000 0.126 0.000 0.893 334 D CB 1.030 41.883 40.800 0.088 0.000 1.019 334 D HN 0.404 nan 8.370 nan 0.000 0.503 335 S N 0.103 115.894 115.700 0.152 0.000 2.549 335 S HA 0.628 5.073 4.470 -0.041 0.000 0.280 335 S C -0.344 174.351 174.600 0.158 0.000 1.109 335 S CA -0.781 57.518 58.200 0.165 0.000 0.905 335 S CB 2.533 65.846 63.200 0.187 0.000 1.081 335 S HN 0.180 nan 8.310 nan 0.000 0.477 336 I N -0.087 120.580 120.570 0.163 0.000 3.074 336 I HA 0.820 4.965 4.170 -0.041 0.000 0.310 336 I C -0.968 175.253 176.117 0.172 0.000 1.153 336 I CA -0.646 60.753 61.300 0.164 0.000 0.993 336 I CB 2.380 40.469 38.000 0.148 0.000 1.237 336 I HN 0.523 nan 8.210 nan 0.000 0.443 337 N N 1.142 119.948 118.700 0.178 0.000 3.185 337 N HA 0.676 5.392 4.740 -0.041 0.000 0.238 337 N C -1.770 173.828 175.510 0.147 0.000 1.451 337 N CA -0.244 52.916 53.050 0.183 0.000 0.888 337 N CB 2.597 41.222 38.487 0.229 0.000 1.413 337 N HN 0.810 nan 8.380 nan 0.000 0.511 338 V N -1.267 118.707 119.914 0.100 0.000 3.040 338 V HA 0.813 4.908 4.120 -0.041 0.000 0.312 338 V C 0.241 176.410 176.094 0.125 0.000 1.115 338 V CA -0.826 61.461 62.300 -0.022 0.000 0.998 338 V CB 1.153 32.856 31.823 -0.200 0.000 1.042 338 V HN 0.761 nan 8.190 nan 0.000 0.433 339 S N 1.433 117.177 115.700 0.073 0.000 2.601 339 S HA 0.378 4.824 4.470 -0.041 0.000 0.271 339 S C 0.233 174.890 174.600 0.095 0.000 1.305 339 S CA -0.560 57.731 58.200 0.152 0.000 1.022 339 S CB 1.291 64.565 63.200 0.124 0.000 0.940 339 S HN 0.787 nan 8.310 nan 0.000 0.525 340 Q N 1.163 120.978 119.800 0.025 0.000 2.222 340 Q HA 0.147 4.462 4.340 -0.041 0.000 0.206 340 Q C -0.306 175.672 176.000 -0.037 0.000 0.877 340 Q CA -0.021 55.696 55.803 -0.144 0.000 0.958 340 Q CB -0.402 28.239 28.738 -0.162 0.000 1.075 340 Q HN 0.857 nan 8.270 nan 0.000 0.483 341 D N -0.234 120.226 120.400 0.100 0.000 2.411 341 D HA -0.058 4.557 4.640 -0.041 0.000 0.251 341 D C 1.160 177.571 176.300 0.184 0.000 1.201 341 D CA -0.348 53.714 54.000 0.103 0.000 0.996 341 D CB 0.558 41.400 40.800 0.070 0.000 1.101 341 D HN 0.109 nan 8.370 nan 0.000 0.504 342 E N -0.717 119.551 120.200 0.113 0.000 2.204 342 E HA -0.221 4.104 4.350 -0.041 0.000 0.194 342 E C 0.363 176.980 176.600 0.028 0.000 0.989 342 E CA 0.783 57.238 56.400 0.092 0.000 0.824 342 E CB -0.035 29.697 29.700 0.054 0.000 0.756 342 E HN 0.131 nan 8.360 nan 0.000 0.477 343 K N 2.473 122.885 120.400 0.020 0.000 2.602 343 K HA 0.245 4.540 4.320 -0.041 0.000 0.201 343 K C -2.501 174.088 176.600 -0.018 0.000 1.070 343 K CA -3.025 53.253 56.287 -0.015 0.000 1.026 343 K CB 1.190 33.683 32.500 -0.010 0.000 1.534 343 K HN 0.060 nan 8.250 nan 0.000 0.560 344 P HA -0.030 nan 4.420 nan 0.000 0.267 344 P C -0.718 176.514 177.300 -0.112 0.000 1.200 344 P CA -0.419 62.663 63.100 -0.030 0.000 0.772 344 P CB 0.888 32.572 31.700 -0.027 0.000 0.855 345 L N 2.664 123.768 121.223 -0.198 0.000 2.334 345 L HA 0.396 4.711 4.340 -0.041 0.000 0.275 345 L C 0.145 176.714 176.870 -0.501 0.000 1.036 345 L CA -0.603 54.023 54.840 -0.357 0.000 0.807 345 L CB 0.926 42.680 42.059 -0.509 0.000 1.231 345 L HN 0.301 nan 8.230 nan 0.000 0.438 346 L N 3.479 124.465 121.223 -0.396 0.000 2.280 346 L HA 0.474 4.789 4.340 -0.041 0.000 0.287 346 L C -1.304 175.425 176.870 -0.235 0.000 1.023 346 L CA -0.096 54.560 54.840 -0.306 0.000 0.819 346 L CB 0.527 42.504 42.059 -0.136 0.000 1.212 346 L HN 0.315 nan 8.230 nan 0.000 0.420 347 Y N 4.172 124.491 120.300 0.031 0.000 2.327 347 Y HA 0.669 5.195 4.550 -0.040 0.000 0.336 347 Y C 0.495 176.448 175.900 0.088 0.000 1.035 347 Y CA -0.504 57.638 58.100 0.070 0.000 1.165 347 Y CB 1.507 39.993 38.460 0.045 0.000 1.181 347 Y HN 0.733 nan 8.280 nan 0.000 0.494 348 A N 4.686 127.683 122.820 0.296 0.000 2.363 348 A HA 0.588 4.883 4.320 -0.041 0.000 0.296 348 A C -1.616 176.123 177.584 0.259 0.000 1.237 348 A CA -0.624 51.554 52.037 0.235 0.000 0.773 348 A CB 0.394 19.501 19.000 0.180 0.000 1.153 348 A HN 0.677 nan 8.150 nan 0.000 0.473 349 L N 2.823 124.153 121.223 0.177 0.000 2.275 349 L HA 0.669 4.984 4.340 -0.041 0.000 0.288 349 L C 0.280 177.219 176.870 0.115 0.000 1.046 349 L CA 0.213 55.118 54.840 0.108 0.000 0.805 349 L CB 1.719 43.810 42.059 0.053 0.000 1.193 349 L HN 0.508 nan 8.230 nan 0.000 0.426 350 S N 2.570 118.335 115.700 0.108 0.000 2.448 350 S HA 0.305 4.750 4.470 -0.041 0.000 0.320 350 S C 0.963 175.573 174.600 0.016 0.000 1.071 350 S CA -0.324 57.939 58.200 0.106 0.000 1.113 350 S CB 0.835 64.163 63.200 0.214 0.000 0.972 350 S HN 0.850 nan 8.310 nan 0.000 0.465 351 T N 4.445 118.997 114.554 -0.004 0.000 2.821 351 T HA -0.014 4.311 4.350 -0.041 0.000 0.267 351 T C 1.966 176.661 174.700 -0.010 0.000 1.046 351 T CA 1.539 63.609 62.100 -0.050 0.000 1.139 351 T CB -0.536 68.284 68.868 -0.079 0.000 0.871 351 T HN 0.763 nan 8.240 nan 0.000 0.454 352 G N 1.333 110.147 108.800 0.023 0.000 2.394 352 G HA2 -0.146 3.789 3.960 -0.041 0.000 0.215 352 G HA3 -0.146 3.789 3.960 -0.041 0.000 0.215 352 G C 1.180 176.095 174.900 0.025 0.000 1.165 352 G CA 0.571 45.693 45.100 0.035 0.000 0.784 352 G HN 0.374 nan 8.290 nan 0.000 0.535 353 D N 0.389 120.806 120.400 0.028 0.000 2.347 353 D HA 0.061 4.676 4.640 -0.041 0.000 0.213 353 D C 0.856 177.115 176.300 -0.068 0.000 0.985 353 D CA 0.183 54.189 54.000 0.010 0.000 0.879 353 D CB 0.008 40.853 40.800 0.076 0.000 0.919 353 D HN 0.255 nan 8.370 nan 0.000 0.526 354 K N -0.367 119.980 120.400 -0.089 0.000 3.077 354 K HA -0.139 4.157 4.320 -0.041 0.000 0.264 354 K C -0.663 175.790 176.600 -0.246 0.000 1.008 354 K CA 0.623 56.812 56.287 -0.164 0.000 0.740 354 K CB -1.836 30.570 32.500 -0.156 0.000 1.273 354 K HN 0.077 nan 8.250 nan 0.000 0.477 355 T N 0.411 114.809 114.554 -0.260 0.000 2.893 355 T HA 0.506 4.831 4.350 -0.041 0.000 0.293 355 T C -1.134 173.270 174.700 -0.494 0.000 1.027 355 T CA -0.861 60.973 62.100 -0.444 0.000 0.988 355 T CB 1.739 70.229 68.868 -0.629 0.000 1.043 355 T HN 0.179 nan 8.240 nan 0.000 0.461 356 L N 3.763 124.697 121.223 -0.481 0.000 2.265 356 L HA 0.554 4.869 4.340 -0.041 0.000 0.289 356 L C -1.548 175.094 176.870 -0.379 0.000 1.033 356 L CA -0.453 54.206 54.840 -0.301 0.000 0.814 356 L CB 0.007 41.952 42.059 -0.190 0.000 1.203 356 L HN 0.597 nan 8.230 nan 0.000 0.423 357 Y N 5.532 125.844 120.300 0.021 0.000 2.320 357 Y HA 0.517 5.042 4.550 -0.041 0.000 0.334 357 Y C 0.076 176.077 175.900 0.169 0.000 1.055 357 Y CA -0.421 57.709 58.100 0.050 0.000 1.143 357 Y CB 1.166 39.701 38.460 0.125 0.000 1.193 357 Y HN 0.412 nan 8.280 nan 0.000 0.477 358 I N 4.661 125.334 120.570 0.171 0.000 2.330 358 I HA 0.274 4.419 4.170 -0.041 0.000 0.289 358 I C -0.202 175.894 176.117 -0.034 0.000 1.001 358 I CA -0.368 61.006 61.300 0.123 0.000 1.193 358 I CB 0.521 38.571 38.000 0.084 0.000 1.345 358 I HN 0.635 nan 8.210 nan 0.000 0.461 359 H N 3.231 122.260 119.070 -0.068 0.000 2.651 359 H HA 0.264 4.795 4.556 -0.042 0.000 0.353 359 H C -1.115 174.111 175.328 -0.170 0.000 1.178 359 H CA -0.817 55.164 56.048 -0.111 0.000 1.224 359 H CB 2.471 32.161 29.762 -0.121 0.000 1.702 359 H HN 0.484 nan 8.280 nan 0.000 0.550 360 D N 0.051 120.419 120.400 -0.053 0.000 2.295 360 D HA 0.221 4.836 4.640 -0.041 0.000 0.248 360 D C 0.758 176.992 176.300 -0.112 0.000 1.154 360 D CA -0.230 53.713 54.000 -0.095 0.000 0.857 360 D CB 1.136 41.878 40.800 -0.097 0.000 1.117 360 D HN 0.585 nan 8.370 nan 0.000 0.468 361 A N 3.627 126.406 122.820 -0.067 0.000 2.067 361 A HA -0.125 4.170 4.320 -0.041 0.000 0.219 361 A C 1.860 179.562 177.584 0.197 0.000 1.158 361 A CA 1.284 53.352 52.037 0.052 0.000 0.661 361 A CB -0.404 18.592 19.000 -0.007 0.000 0.801 361 A HN 0.688 nan 8.150 nan 0.000 0.452 362 E N 0.422 120.668 120.200 0.077 0.000 2.042 362 E HA -0.097 4.229 4.350 -0.041 0.000 0.189 362 E C 2.201 178.888 176.600 0.144 0.000 0.974 362 E CA 1.758 58.234 56.400 0.127 0.000 0.806 362 E CB -0.171 29.554 29.700 0.042 0.000 0.769 362 E HN 0.585 nan 8.360 nan 0.000 0.451 363 S N -1.741 113.927 115.700 -0.053 0.000 2.486 363 S HA 0.259 4.704 4.470 -0.041 0.000 0.220 363 S C 1.739 176.009 174.600 -0.549 0.000 1.011 363 S CA 0.519 58.648 58.200 -0.119 0.000 0.921 363 S CB 0.440 63.591 63.200 -0.082 0.000 0.785 363 S HN 0.553 nan 8.310 nan 0.000 0.517 364 G N 1.279 109.532 108.800 -0.912 0.000 2.176 364 G HA2 -0.309 3.626 3.960 -0.041 0.000 0.253 364 G HA3 -0.309 3.626 3.960 -0.041 0.000 0.253 364 G C -0.136 174.561 174.900 -0.339 0.000 0.979 364 G CA 0.297 44.627 45.100 -1.284 0.000 0.641 364 G HN 0.752 nan 8.290 nan 0.000 0.530 365 E N 1.009 121.081 120.200 -0.213 0.000 2.414 365 E HA 0.268 4.594 4.350 -0.041 0.000 0.263 365 E C 0.289 176.809 176.600 -0.134 0.000 1.000 365 E CA -0.212 56.127 56.400 -0.101 0.000 0.914 365 E CB 0.262 29.902 29.700 -0.100 0.000 0.948 365 E HN 0.435 nan 8.360 nan 0.000 0.444 366 E N 4.005 124.061 120.200 -0.240 0.000 2.257 366 E HA -0.004 4.321 4.350 -0.041 0.000 0.278 366 E C 0.228 176.664 176.600 -0.272 0.000 1.049 366 E CA -0.465 55.592 56.400 -0.572 0.000 0.876 366 E CB 0.633 30.070 29.700 -0.439 0.000 1.035 366 E HN 0.483 nan 8.360 nan 0.000 0.419 367 L N 4.913 125.989 121.223 -0.245 0.000 2.286 367 L HA 0.177 4.492 4.340 -0.041 0.000 0.203 367 L C 0.942 177.756 176.870 -0.092 0.000 1.068 367 L CA 1.154 55.917 54.840 -0.129 0.000 0.811 367 L CB -0.508 41.490 42.059 -0.101 0.000 0.989 367 L HN 0.626 nan 8.230 nan 0.000 0.467 368 R N -1.807 118.639 120.500 -0.090 0.000 2.756 368 R HA 0.627 4.942 4.340 -0.041 0.000 0.273 368 R C -1.261 175.007 176.300 -0.054 0.000 1.030 368 R CA -0.399 55.667 56.100 -0.057 0.000 0.887 368 R CB 1.358 31.630 30.300 -0.048 0.000 1.274 368 R HN -0.071 nan 8.270 nan 0.000 0.461 369 S N -0.378 115.271 115.700 -0.085 0.000 2.570 369 S HA 0.665 5.110 4.470 -0.041 0.000 0.270 369 S C -1.208 173.269 174.600 -0.205 0.000 1.149 369 S CA -0.763 57.326 58.200 -0.186 0.000 0.837 369 S CB 2.208 65.251 63.200 -0.262 0.000 1.124 369 S HN 0.442 nan 8.310 nan 0.000 0.465 370 V N 3.299 123.045 119.914 -0.280 0.000 2.447 370 V HA 0.500 4.595 4.120 -0.041 0.000 0.292 370 V C -0.466 175.432 176.094 -0.325 0.000 1.021 370 V CA -0.740 61.410 62.300 -0.250 0.000 0.850 370 V CB 0.960 32.654 31.823 -0.214 0.000 1.005 370 V HN 1.042 nan 8.190 nan 0.000 0.426 371 N N 2.951 121.483 118.700 -0.280 0.000 2.566 371 N HA 0.324 5.039 4.740 -0.041 0.000 0.299 371 N C 0.025 175.363 175.510 -0.286 0.000 1.277 371 N CA -0.847 52.032 53.050 -0.284 0.000 0.965 371 N CB 0.106 38.465 38.487 -0.212 0.000 1.142 371 N HN 0.571 nan 8.380 nan 0.000 0.596 372 Q N -1.267 118.382 119.800 -0.251 0.000 2.451 372 Q HA -0.147 4.168 4.340 -0.041 0.000 0.305 372 Q C -0.818 174.940 176.000 -0.403 0.000 1.345 372 Q CA 0.327 55.983 55.803 -0.246 0.000 0.854 372 Q CB -1.947 26.692 28.738 -0.165 0.000 1.162 372 Q HN 0.473 nan 8.270 nan 0.000 0.440 373 L N 0.600 121.503 121.223 -0.534 0.000 2.598 373 L HA 0.379 4.694 4.340 -0.041 0.000 0.241 373 L C 1.308 177.812 176.870 -0.610 0.000 1.244 373 L CA 0.352 54.600 54.840 -0.987 0.000 1.198 373 L CB -0.478 41.065 42.059 -0.859 0.000 1.448 373 L HN 0.621 nan 8.230 nan 0.000 0.406 374 G N 0.225 108.844 108.800 -0.302 0.000 2.542 374 G HA2 -0.272 3.664 3.960 -0.041 0.000 0.235 374 G HA3 -0.272 3.664 3.960 -0.041 0.000 0.235 374 G C 0.411 175.065 174.900 -0.410 0.000 1.286 374 G CA -0.088 44.899 45.100 -0.188 0.000 0.904 374 G HN 0.476 nan 8.290 nan 0.000 0.577 375 H N 0.595 119.651 119.070 -0.023 0.000 2.506 375 H HA 0.351 4.882 4.556 -0.042 0.000 0.289 375 H C 1.761 177.000 175.328 -0.149 0.000 1.009 375 H CA 1.282 57.306 56.048 -0.041 0.000 1.303 375 H CB 0.960 30.722 29.762 0.001 0.000 1.453 375 H HN 1.239 nan 8.280 nan 0.000 0.526 376 G N 2.848 111.502 108.800 -0.243 0.000 4.101 376 G HA2 0.160 4.095 3.960 -0.041 0.000 0.262 376 G HA3 0.160 4.095 3.960 -0.041 0.000 0.262 376 G C -3.029 171.647 174.900 -0.374 0.000 1.181 376 G CA -0.779 44.010 45.100 -0.519 0.000 0.640 376 G HN -0.082 nan 8.290 nan 0.000 0.467 377 P HA 0.096 nan 4.420 nan 0.000 0.267 377 P C -0.188 177.004 177.300 -0.180 0.000 1.205 377 P CA 0.436 63.438 63.100 -0.164 0.000 0.765 377 P CB 2.007 33.614 31.700 -0.154 0.000 0.828 378 Q N 0.967 120.671 119.800 -0.160 0.000 2.237 378 Q HA 0.167 4.482 4.340 -0.041 0.000 0.254 378 Q C -0.173 175.868 176.000 0.068 0.000 0.771 378 Q CA 0.128 55.827 55.803 -0.172 0.000 0.958 378 Q CB 1.026 29.442 28.738 -0.537 0.000 1.202 378 Q HN 0.267 nan 8.270 nan 0.000 0.492 379 V N 2.126 122.097 119.914 0.096 0.000 2.495 379 V HA 0.460 4.555 4.120 -0.041 0.000 0.298 379 V C -0.464 175.696 176.094 0.110 0.000 1.031 379 V CA -0.554 61.850 62.300 0.175 0.000 0.871 379 V CB 1.818 33.757 31.823 0.193 0.000 0.988 379 V HN 0.138 nan 8.190 nan 0.000 0.432 380 I N 3.600 124.240 120.570 0.116 0.000 2.404 380 I HA 0.592 4.737 4.170 -0.041 0.000 0.293 380 I C -0.102 176.063 176.117 0.080 0.000 0.992 380 I CA -0.105 61.237 61.300 0.070 0.000 1.149 380 I CB 2.120 40.162 38.000 0.071 0.000 1.315 380 I HN 0.553 nan 8.210 nan 0.000 0.446 381 T N 3.166 117.763 114.554 0.071 0.000 2.886 381 T HA 0.621 4.947 4.350 -0.041 0.000 0.292 381 T C -0.286 174.485 174.700 0.119 0.000 1.012 381 T CA -0.713 61.428 62.100 0.067 0.000 0.982 381 T CB 1.960 70.820 68.868 -0.012 0.000 1.018 381 T HN 0.747 nan 8.240 nan 0.000 0.451 382 T N -0.759 113.859 114.554 0.107 0.000 2.896 382 T HA 0.856 5.181 4.350 -0.041 0.000 0.297 382 T C -0.666 174.091 174.700 0.094 0.000 1.108 382 T CA -1.008 61.174 62.100 0.136 0.000 1.004 382 T CB 1.803 70.766 68.868 0.159 0.000 1.159 382 T HN 0.768 nan 8.240 nan 0.000 0.499 383 A N 0.949 123.826 122.820 0.094 0.000 2.312 383 A HA 0.642 4.938 4.320 -0.041 0.000 0.328 383 A C -0.336 177.270 177.584 0.036 0.000 1.158 383 A CA -0.642 51.421 52.037 0.043 0.000 0.821 383 A CB 0.785 19.804 19.000 0.032 0.000 1.170 383 A HN 0.864 nan 8.150 nan 0.000 0.490 384 D N 2.781 123.190 120.400 0.015 0.000 2.485 384 D HA 0.352 4.968 4.640 -0.041 0.000 0.221 384 D C 0.394 176.692 176.300 -0.004 0.000 1.112 384 D CA -0.079 53.918 54.000 -0.005 0.000 0.911 384 D CB 0.405 41.194 40.800 -0.018 0.000 1.019 384 D HN 0.470 nan 8.370 nan 0.000 0.516 385 M N 1.398 121.000 119.600 0.004 0.000 2.494 385 M HA 0.231 4.686 4.480 -0.041 0.000 0.232 385 M C 1.126 177.430 176.300 0.006 0.000 1.137 385 M CA -0.241 55.064 55.300 0.008 0.000 1.012 385 M CB 0.911 33.521 32.600 0.018 0.000 1.567 385 M HN 0.180 nan 8.290 nan 0.000 0.486 386 G N 0.000 108.798 108.800 -0.004 0.000 5.446 386 G HA2 0.000 3.935 3.960 -0.041 0.000 0.244 386 G HA3 0.000 3.935 3.960 -0.041 0.000 0.244 386 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 386 G HN 0.000 nan 8.290 nan 0.000 0.925