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 3mf1_1_B DATA FIRST_RESID 18 DATA SEQUENCE DPLDHLADKL FHSMGSDGVY ARTALYESIV ERLAALITSH REAGTEALRF DATA SEQUENCE PPVMSRAQLE KSGYLKSFPN LLGCVCGLHG TEREINAAVS RFDAGGDWTT DATA SEQUENCE SLSPADLVLS PAACYPVYPI AASRGPLPKG GLRFDVAADC FRREPSKHLD DATA SEQUENCE RLQSFRMREY VCIGTPDDVS DFRERWMVRA QAIARDLGLT FRVDYAXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXLKFE LLIPLRSEEQ PTACMSFNYH REHFGTTWGI DATA SEQUENCE QDANGEPAHT GCVAFGMDRL AVAMFHTHGT DLSAWPAKVR DILGL 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 18 D HA 0.000 nan 4.640 nan 0.000 0.175 18 D C 0.000 176.301 176.300 0.002 0.000 2.045 18 D CA 0.000 53.985 54.000 -0.024 0.000 0.868 18 D CB 0.000 40.751 40.800 -0.081 0.000 0.688 19 P HA -0.069 nan 4.420 nan 0.000 0.216 19 P C 1.290 178.674 177.300 0.140 0.000 1.150 19 P CA 0.463 63.598 63.100 0.058 0.000 0.837 19 P CB 0.239 31.963 31.700 0.041 0.000 0.786 20 L N -0.570 120.689 121.223 0.060 0.000 2.291 20 L HA -0.112 4.227 4.340 -0.000 0.000 0.214 20 L C 1.619 178.562 176.870 0.121 0.000 1.120 20 L CA 1.647 56.546 54.840 0.099 0.000 0.799 20 L CB -1.541 40.524 42.059 0.009 0.000 0.925 20 L HN -0.076 nan 8.230 nan 0.000 0.446 21 D N -0.896 119.569 120.400 0.109 0.000 2.157 21 D HA -0.291 4.349 4.640 -0.000 0.000 0.191 21 D C 2.035 178.388 176.300 0.087 0.000 1.004 21 D CA 1.971 56.025 54.000 0.090 0.000 0.854 21 D CB -0.185 40.668 40.800 0.088 0.000 0.936 21 D HN 0.678 nan 8.370 nan 0.000 0.446 22 H N -0.645 118.441 119.070 0.027 0.000 2.456 22 H HA -0.038 4.518 4.556 -0.000 0.000 0.296 22 H C 1.884 177.209 175.328 -0.006 0.000 1.079 22 H CA 0.672 56.728 56.048 0.013 0.000 1.322 22 H CB -0.334 29.442 29.762 0.024 0.000 1.388 22 H HN 0.023 nan 8.280 nan 0.000 0.538 23 L N 1.482 122.375 121.223 -0.550 0.000 2.081 23 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 23 L C 2.816 179.482 176.870 -0.341 0.000 1.080 23 L CA 1.756 56.319 54.840 -0.461 0.000 0.754 23 L CB -1.553 40.389 42.059 -0.194 0.000 0.893 23 L HN 0.626 nan 8.230 nan 0.000 0.433 24 A N -0.631 122.073 122.820 -0.194 0.000 1.958 24 A HA -0.314 4.006 4.320 -0.000 0.000 0.221 24 A C 2.002 179.446 177.584 -0.233 0.000 1.178 24 A CA 2.242 54.186 52.037 -0.155 0.000 0.642 24 A CB -0.885 18.050 19.000 -0.107 0.000 0.816 24 A HN 0.471 nan 8.150 nan 0.000 0.453 25 D N -0.640 119.642 120.400 -0.197 0.000 2.123 25 D HA -0.116 4.524 4.640 -0.000 0.000 0.196 25 D C 1.964 178.126 176.300 -0.231 0.000 0.992 25 D CA 1.402 55.303 54.000 -0.166 0.000 0.833 25 D CB 0.010 40.757 40.800 -0.088 0.000 0.954 25 D HN 0.337 nan 8.370 nan 0.000 0.455 26 K N -0.410 119.816 120.400 -0.289 0.000 2.323 26 K HA 0.186 4.506 4.320 -0.000 0.000 0.197 26 K C 1.875 178.207 176.600 -0.448 0.000 1.043 26 K CA 0.183 56.285 56.287 -0.310 0.000 0.997 26 K CB 0.594 32.927 32.500 -0.279 0.000 0.807 26 K HN 0.251 nan 8.250 nan 0.000 0.497 27 L N -0.831 120.017 121.223 -0.626 0.000 2.388 27 L HA 0.209 4.549 4.340 -0.000 0.000 0.209 27 L C 0.188 176.410 176.870 -1.080 0.000 1.061 27 L CA 0.417 54.683 54.840 -0.957 0.000 0.834 27 L CB 0.143 41.381 42.059 -1.368 0.000 1.029 27 L HN -0.114 nan 8.230 nan 0.000 0.473 28 F N -1.929 117.730 119.950 -0.485 0.000 2.629 28 F HA 0.572 5.099 4.527 -0.000 0.000 0.316 28 F C -0.072 175.422 175.800 -0.510 0.000 1.081 28 F CA -1.037 56.696 58.000 -0.444 0.000 0.954 28 F CB 1.172 39.885 39.000 -0.478 0.000 1.337 28 F HN -0.189 nan 8.300 nan 0.000 0.474 29 H N -0.540 118.624 119.070 0.156 0.000 2.637 29 H HA 0.321 4.877 4.556 -0.000 0.000 0.363 29 H C -0.661 174.753 175.328 0.145 0.000 1.131 29 H CA -0.812 55.294 56.048 0.096 0.000 1.183 29 H CB 2.305 32.111 29.762 0.074 0.000 1.637 29 H HN 0.547 nan 8.280 nan 0.000 0.531 30 S N 1.564 117.411 115.700 0.245 0.000 2.562 30 S HA 0.099 4.569 4.470 -0.000 0.000 0.281 30 S C 0.908 175.621 174.600 0.188 0.000 1.333 30 S CA -0.216 58.125 58.200 0.234 0.000 1.052 30 S CB 0.230 63.524 63.200 0.157 0.000 0.884 30 S HN 0.639 nan 8.310 nan 0.000 0.506 31 M N 3.590 123.285 119.600 0.158 0.000 2.416 31 M HA 0.260 4.740 4.480 -0.000 0.000 0.337 31 M C 1.140 177.473 176.300 0.054 0.000 1.074 31 M CA 0.279 55.631 55.300 0.087 0.000 0.968 31 M CB 0.526 33.161 32.600 0.059 0.000 1.472 31 M HN 1.020 nan 8.290 nan 0.000 0.539 32 G N 1.352 110.191 108.800 0.066 0.000 2.160 32 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.244 32 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.244 32 G C -0.064 174.854 174.900 0.029 0.000 1.022 32 G CA 0.518 45.647 45.100 0.049 0.000 0.741 32 G HN 0.476 nan 8.290 nan 0.000 0.508 33 S N -0.435 115.270 115.700 0.007 0.000 2.592 33 S HA 0.459 4.929 4.470 -0.000 0.000 0.275 33 S C -0.872 173.665 174.600 -0.104 0.000 1.169 33 S CA -0.614 57.567 58.200 -0.032 0.000 0.958 33 S CB 1.053 64.233 63.200 -0.033 0.000 1.095 33 S HN 0.198 nan 8.310 nan 0.000 0.471 34 D N 2.431 122.788 120.400 -0.073 0.000 2.450 34 D HA 0.385 5.025 4.640 -0.000 0.000 0.247 34 D C 1.400 177.543 176.300 -0.262 0.000 1.162 34 D CA 1.941 55.883 54.000 -0.096 0.000 0.879 34 D CB 0.686 41.464 40.800 -0.037 0.000 1.163 34 D HN 1.087 nan 8.370 nan 0.000 0.472 35 G N 1.417 109.911 108.800 -0.510 0.000 2.148 35 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.254 35 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.254 35 G C 0.103 174.554 174.900 -0.749 0.000 0.981 35 G CA 0.115 44.860 45.100 -0.592 0.000 0.670 35 G HN 0.496 nan 8.290 nan 0.000 0.528 36 V N 1.057 120.390 119.914 -0.968 0.000 2.340 36 V HA 0.630 4.750 4.120 -0.000 0.000 0.277 36 V C -0.701 175.007 176.094 -0.644 0.000 1.017 36 V CA -0.991 60.972 62.300 -0.562 0.000 0.820 36 V CB 0.560 32.255 31.823 -0.213 0.000 1.028 36 V HN 0.280 nan 8.190 nan 0.000 0.436 37 Y N 1.744 121.960 120.300 -0.141 0.000 2.499 37 Y HA 0.788 5.338 4.550 -0.000 0.000 0.347 37 Y C 0.480 176.389 175.900 0.016 0.000 0.987 37 Y CA -1.279 56.740 58.100 -0.135 0.000 1.044 37 Y CB 1.772 39.956 38.460 -0.461 0.000 1.245 37 Y HN 0.600 nan 8.280 nan 0.000 0.461 38 A N 3.698 126.681 122.820 0.272 0.000 2.409 38 A HA 0.542 4.862 4.320 -0.000 0.000 0.262 38 A C 0.004 177.768 177.584 0.300 0.000 1.113 38 A CA -0.837 51.351 52.037 0.251 0.000 0.790 38 A CB 0.069 19.223 19.000 0.258 0.000 1.046 38 A HN 0.680 nan 8.150 nan 0.000 0.496 39 R N 2.519 123.175 120.500 0.260 0.000 2.368 39 R HA 0.436 4.776 4.340 -0.000 0.000 0.302 39 R C 0.023 176.411 176.300 0.147 0.000 1.002 39 R CA -0.137 56.091 56.100 0.213 0.000 0.929 39 R CB 0.096 30.604 30.300 0.347 0.000 1.073 39 R HN 0.733 nan 8.270 nan 0.000 0.464 40 T N -1.432 113.136 114.554 0.023 0.000 2.788 40 T HA 0.259 4.609 4.350 -0.000 0.000 0.287 40 T C 1.568 176.310 174.700 0.071 0.000 1.007 40 T CA -0.127 61.987 62.100 0.023 0.000 1.005 40 T CB 1.186 69.986 68.868 -0.112 0.000 1.012 40 T HN 0.590 nan 8.240 nan 0.000 0.530 41 A N 0.820 123.673 122.820 0.056 0.000 1.940 41 A HA 0.003 4.323 4.320 -0.000 0.000 0.219 41 A C 2.148 179.759 177.584 0.044 0.000 1.176 41 A CA 1.639 53.706 52.037 0.051 0.000 0.631 41 A CB -1.030 17.989 19.000 0.033 0.000 0.814 41 A HN 0.875 nan 8.150 nan 0.000 0.446 42 L N -1.637 119.597 121.223 0.018 0.000 1.994 42 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 42 L C 2.314 179.263 176.870 0.131 0.000 1.071 42 L CA 2.570 57.425 54.840 0.025 0.000 0.745 42 L CB -0.982 41.044 42.059 -0.056 0.000 0.892 42 L HN 0.493 nan 8.230 nan 0.000 0.431 43 Y N 0.378 120.622 120.300 -0.092 0.000 2.128 43 Y HA -0.295 4.255 4.550 -0.000 0.000 0.284 43 Y C 2.648 178.631 175.900 0.139 0.000 1.154 43 Y CA 2.210 60.303 58.100 -0.011 0.000 1.149 43 Y CB -0.240 38.053 38.460 -0.278 0.000 0.976 43 Y HN 0.437 nan 8.280 nan 0.000 0.505 44 E N 0.189 120.499 120.200 0.183 0.000 2.110 44 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 44 E C 2.315 178.935 176.600 0.033 0.000 0.988 44 E CA 1.650 58.116 56.400 0.110 0.000 0.804 44 E CB -0.517 29.270 29.700 0.145 0.000 0.745 44 E HN 0.542 nan 8.360 nan 0.000 0.458 45 S N -0.185 115.536 115.700 0.035 0.000 2.399 45 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 45 S C 1.918 176.502 174.600 -0.026 0.000 1.022 45 S CA 1.096 59.296 58.200 0.000 0.000 0.983 45 S CB -0.312 62.881 63.200 -0.011 0.000 0.803 45 S HN 0.220 nan 8.310 nan 0.000 0.480 46 I N 1.733 122.290 120.570 -0.021 0.000 2.286 46 I HA -0.010 4.160 4.170 -0.000 0.000 0.245 46 I C 2.570 178.639 176.117 -0.080 0.000 1.104 46 I CA 0.469 61.730 61.300 -0.064 0.000 1.397 46 I CB -1.507 36.425 38.000 -0.114 0.000 1.072 46 I HN 0.215 nan 8.210 nan 0.000 0.417 47 V N 1.102 120.941 119.914 -0.126 0.000 2.287 47 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 47 V C 2.436 178.504 176.094 -0.043 0.000 1.053 47 V CA 1.767 64.009 62.300 -0.098 0.000 1.027 47 V CB -0.766 31.002 31.823 -0.091 0.000 0.646 47 V HN 0.418 nan 8.190 nan 0.000 0.447 48 E N -0.221 119.963 120.200 -0.028 0.000 2.077 48 E HA -0.218 4.131 4.350 -0.000 0.000 0.193 48 E C 2.475 179.061 176.600 -0.023 0.000 0.989 48 E CA 1.191 57.580 56.400 -0.018 0.000 0.800 48 E CB -0.183 29.512 29.700 -0.008 0.000 0.746 48 E HN 0.534 nan 8.360 nan 0.000 0.452 49 R N 0.282 120.767 120.500 -0.026 0.000 2.090 49 R HA -0.035 4.305 4.340 -0.000 0.000 0.228 49 R C 2.411 178.701 176.300 -0.016 0.000 1.110 49 R CA 0.692 56.781 56.100 -0.018 0.000 0.973 49 R CB -0.149 30.139 30.300 -0.020 0.000 0.869 49 R HN 0.158 nan 8.270 nan 0.000 0.440 50 L N 0.024 121.231 121.223 -0.026 0.000 2.056 50 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 50 L C 2.636 179.463 176.870 -0.073 0.000 1.078 50 L CA 1.155 55.970 54.840 -0.041 0.000 0.749 50 L CB -0.520 41.514 42.059 -0.042 0.000 0.901 50 L HN 0.240 nan 8.230 nan 0.000 0.433 51 A N 0.076 122.857 122.820 -0.066 0.000 1.877 51 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 51 A C 2.521 180.069 177.584 -0.059 0.000 1.186 51 A CA 1.843 53.831 52.037 -0.081 0.000 0.620 51 A CB -0.773 18.194 19.000 -0.054 0.000 0.822 51 A HN 0.404 nan 8.150 nan 0.000 0.443 52 A N -0.669 122.135 122.820 -0.028 0.000 1.933 52 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 52 A C 2.144 179.740 177.584 0.020 0.000 1.175 52 A CA 1.731 53.765 52.037 -0.005 0.000 0.628 52 A CB -0.604 18.394 19.000 -0.003 0.000 0.814 52 A HN 0.696 nan 8.150 nan 0.000 0.444 53 L N -0.128 121.108 121.223 0.021 0.000 2.046 53 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 53 L C 2.083 179.037 176.870 0.140 0.000 1.077 53 L CA 1.618 56.505 54.840 0.079 0.000 0.747 53 L CB -0.358 41.729 42.059 0.048 0.000 0.896 53 L HN 0.329 nan 8.230 nan 0.000 0.432 54 I N -0.624 119.931 120.570 -0.025 0.000 2.226 54 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 54 I C 2.393 178.606 176.117 0.160 0.000 1.100 54 I CA 1.653 62.891 61.300 -0.104 0.000 1.374 54 I CB -2.039 35.653 38.000 -0.514 0.000 1.057 54 I HN 0.275 nan 8.210 nan 0.000 0.413 55 T N 1.196 115.811 114.554 0.102 0.000 2.720 55 T HA -0.166 4.183 4.350 -0.000 0.000 0.268 55 T C 2.030 176.821 174.700 0.152 0.000 1.037 55 T CA 2.036 64.224 62.100 0.145 0.000 1.144 55 T CB -0.387 68.517 68.868 0.060 0.000 0.864 55 T HN 0.568 nan 8.240 nan 0.000 0.444 56 S N 0.970 116.739 115.700 0.114 0.000 2.442 56 S HA -0.164 4.306 4.470 -0.000 0.000 0.236 56 S C 1.446 175.986 174.600 -0.101 0.000 1.007 56 S CA 1.137 59.341 58.200 0.005 0.000 0.965 56 S CB -0.560 62.620 63.200 -0.033 0.000 0.773 56 S HN 0.653 nan 8.310 nan 0.000 0.504 57 H N 0.667 119.811 119.070 0.124 0.000 2.529 57 H HA 0.378 4.934 4.556 -0.000 0.000 0.277 57 H C 0.783 176.219 175.328 0.180 0.000 1.004 57 H CA -0.268 55.872 56.048 0.153 0.000 1.167 57 H CB 0.086 30.001 29.762 0.256 0.000 1.445 57 H HN 0.283 nan 8.280 nan 0.000 0.554 58 R N 2.247 122.866 120.500 0.198 0.000 2.421 58 R HA -0.013 4.327 4.340 -0.000 0.000 0.305 58 R C -0.531 175.778 176.300 0.015 0.000 1.039 58 R CA -0.040 56.084 56.100 0.039 0.000 1.003 58 R CB 0.317 30.708 30.300 0.151 0.000 0.959 58 R HN 0.421 nan 8.270 nan 0.000 0.427 59 E N 2.097 122.299 120.200 0.004 0.000 2.404 59 E HA 0.091 4.441 4.350 -0.000 0.000 0.261 59 E C -0.112 176.499 176.600 0.017 0.000 1.074 59 E CA -0.160 56.250 56.400 0.018 0.000 0.917 59 E CB 0.667 30.413 29.700 0.077 0.000 0.965 59 E HN 0.679 nan 8.360 nan 0.000 0.433 60 A N 1.439 124.262 122.820 0.005 0.000 2.483 60 A HA 0.385 4.705 4.320 -0.000 0.000 0.238 60 A C 1.169 178.756 177.584 0.004 0.000 1.070 60 A CA 0.481 52.518 52.037 0.001 0.000 0.770 60 A CB -0.315 18.680 19.000 -0.007 0.000 1.008 60 A HN 0.847 nan 8.150 nan 0.000 0.497 61 G N 1.476 110.271 108.800 -0.008 0.000 2.198 61 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.260 61 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.260 61 G C 0.238 175.109 174.900 -0.049 0.000 1.025 61 G CA 0.553 45.636 45.100 -0.028 0.000 0.769 61 G HN 1.242 nan 8.290 nan 0.000 0.507 62 T N 0.353 114.893 114.554 -0.023 0.000 2.749 62 T HA 0.465 4.815 4.350 -0.000 0.000 0.287 62 T C 0.083 174.762 174.700 -0.035 0.000 0.970 62 T CA -0.337 61.751 62.100 -0.020 0.000 0.980 62 T CB 1.891 70.803 68.868 0.075 0.000 0.924 62 T HN 0.392 nan 8.240 nan 0.000 0.456 63 E N 2.484 122.601 120.200 -0.138 0.000 2.180 63 E HA 0.460 4.809 4.350 -0.000 0.000 0.283 63 E C -0.361 176.278 176.600 0.064 0.000 1.061 63 E CA -0.668 55.687 56.400 -0.075 0.000 0.861 63 E CB 0.486 30.067 29.700 -0.199 0.000 1.056 63 E HN 0.728 nan 8.360 nan 0.000 0.407 64 A N 6.065 128.912 122.820 0.046 0.000 2.309 64 A HA 0.433 4.753 4.320 -0.000 0.000 0.290 64 A C -0.678 176.882 177.584 -0.040 0.000 1.206 64 A CA -0.395 51.653 52.037 0.019 0.000 0.850 64 A CB 0.183 19.189 19.000 0.010 0.000 1.118 64 A HN 0.674 nan 8.150 nan 0.000 0.523 65 L N 3.259 124.393 121.223 -0.150 0.000 2.386 65 L HA 0.589 4.929 4.340 -0.000 0.000 0.271 65 L C -0.244 176.289 176.870 -0.562 0.000 0.993 65 L CA -0.947 53.692 54.840 -0.335 0.000 0.819 65 L CB 1.932 43.732 42.059 -0.431 0.000 1.294 65 L HN 0.601 nan 8.230 nan 0.000 0.414 66 R N 2.461 122.697 120.500 -0.441 0.000 2.393 66 R HA 0.520 4.860 4.340 -0.000 0.000 0.315 66 R C -1.216 174.925 176.300 -0.264 0.000 0.952 66 R CA -0.600 55.283 56.100 -0.362 0.000 0.842 66 R CB 1.482 31.685 30.300 -0.163 0.000 1.163 66 R HN 0.232 nan 8.270 nan 0.000 0.450 67 F N 3.791 123.700 119.950 -0.068 0.000 2.397 67 F HA 0.472 4.999 4.527 -0.000 0.000 0.331 67 F C -1.196 174.567 175.800 -0.063 0.000 1.090 67 F CA -2.571 55.384 58.000 -0.076 0.000 1.065 67 F CB 0.257 39.197 39.000 -0.099 0.000 1.184 67 F HN 0.312 nan 8.300 nan 0.000 0.499 68 P HA 0.204 nan 4.420 nan 0.000 0.277 68 P C -2.334 174.985 177.300 0.031 0.000 1.276 68 P CA -1.260 61.873 63.100 0.055 0.000 0.788 68 P CB 0.249 31.965 31.700 0.027 0.000 1.114 69 P HA -0.007 nan 4.420 nan 0.000 0.237 69 P C 0.208 177.480 177.300 -0.047 0.000 1.178 69 P CA 0.633 63.718 63.100 -0.024 0.000 0.766 69 P CB -0.109 31.574 31.700 -0.028 0.000 0.876 70 V N -2.824 117.060 119.914 -0.050 0.000 2.919 70 V HA 0.820 4.940 4.120 -0.000 0.000 0.316 70 V C -0.322 175.719 176.094 -0.089 0.000 1.077 70 V CA -1.298 60.960 62.300 -0.071 0.000 0.977 70 V CB 2.002 33.786 31.823 -0.064 0.000 1.039 70 V HN -0.010 nan 8.190 nan 0.000 0.441 71 M N 0.717 120.253 119.600 -0.107 0.000 2.755 71 M HA 0.665 5.145 4.480 -0.000 0.000 0.273 71 M C -0.264 175.972 176.300 -0.106 0.000 1.278 71 M CA -0.527 54.691 55.300 -0.138 0.000 0.819 71 M CB 1.844 34.330 32.600 -0.190 0.000 1.694 71 M HN 0.761 nan 8.290 nan 0.000 0.460 72 S N 0.477 116.115 115.700 -0.103 0.000 2.544 72 S HA 0.103 4.573 4.470 -0.000 0.000 0.290 72 S C 0.953 175.528 174.600 -0.043 0.000 1.276 72 S CA 0.099 58.262 58.200 -0.061 0.000 1.075 72 S CB 0.453 63.624 63.200 -0.048 0.000 0.849 72 S HN 0.882 nan 8.310 nan 0.000 0.494 73 R N 4.321 124.802 120.500 -0.031 0.000 2.075 73 R HA -0.064 4.276 4.340 -0.000 0.000 0.232 73 R C 2.264 178.568 176.300 0.007 0.000 1.126 73 R CA 1.643 57.730 56.100 -0.021 0.000 0.963 73 R CB -0.804 29.486 30.300 -0.017 0.000 0.858 73 R HN 0.797 nan 8.270 nan 0.000 0.435 74 A N 0.745 123.580 122.820 0.024 0.000 1.902 74 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 74 A C 2.065 179.721 177.584 0.121 0.000 1.181 74 A CA 1.507 53.575 52.037 0.053 0.000 0.623 74 A CB -0.493 18.539 19.000 0.052 0.000 0.818 74 A HN 0.525 nan 8.150 nan 0.000 0.443 75 Q N -1.285 118.617 119.800 0.169 0.000 2.084 75 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 75 Q C 2.068 178.231 176.000 0.271 0.000 0.978 75 Q CA 1.454 57.464 55.803 0.344 0.000 0.844 75 Q CB -0.278 28.545 28.738 0.141 0.000 0.898 75 Q HN 0.568 nan 8.270 nan 0.000 0.426 76 L N 1.034 122.299 121.223 0.069 0.000 2.072 76 L HA -0.137 4.203 4.340 -0.000 0.000 0.205 76 L C 1.849 178.736 176.870 0.028 0.000 1.079 76 L CA 1.692 56.506 54.840 -0.043 0.000 0.752 76 L CB -0.190 41.764 42.059 -0.176 0.000 0.906 76 L HN 0.130 nan 8.230 nan 0.000 0.436 77 E N -0.518 119.707 120.200 0.042 0.000 2.038 77 E HA -0.310 4.040 4.350 -0.000 0.000 0.195 77 E C 2.149 178.766 176.600 0.028 0.000 1.000 77 E CA 1.620 58.043 56.400 0.037 0.000 0.803 77 E CB -0.171 29.541 29.700 0.019 0.000 0.750 77 E HN 0.371 nan 8.360 nan 0.000 0.448 78 K N 0.412 120.825 120.400 0.021 0.000 2.147 78 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 78 K C 1.897 178.459 176.600 -0.064 0.000 1.049 78 K CA 1.186 57.421 56.287 -0.087 0.000 0.936 78 K CB 0.092 32.472 32.500 -0.200 0.000 0.722 78 K HN -0.062 nan 8.250 nan 0.000 0.446 79 S N -0.671 115.123 115.700 0.156 0.000 2.561 79 S HA 0.053 4.522 4.470 -0.000 0.000 0.225 79 S C 1.029 175.817 174.600 0.314 0.000 0.977 79 S CA 0.756 59.157 58.200 0.335 0.000 0.926 79 S CB 0.363 63.942 63.200 0.632 0.000 0.769 79 S HN 0.658 nan 8.310 nan 0.000 0.533 80 G N 0.119 109.016 108.800 0.162 0.000 2.141 80 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.242 80 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.242 80 G C 0.470 175.423 174.900 0.088 0.000 0.982 80 G CA 0.365 45.526 45.100 0.102 0.000 0.662 80 G HN 0.534 nan 8.290 nan 0.000 0.527 81 Y N 0.281 120.597 120.300 0.026 0.000 2.163 81 Y HA 0.124 4.674 4.550 -0.000 0.000 0.288 81 Y C 2.617 178.540 175.900 0.039 0.000 1.136 81 Y CA 2.213 60.346 58.100 0.054 0.000 1.147 81 Y CB -0.212 38.214 38.460 -0.057 0.000 0.987 81 Y HN 0.303 nan 8.280 nan 0.000 0.509 82 L N 0.765 122.060 121.223 0.121 0.000 2.261 82 L HA -0.203 4.137 4.340 -0.000 0.000 0.216 82 L C 1.995 178.823 176.870 -0.070 0.000 1.114 82 L CA 1.730 56.599 54.840 0.050 0.000 0.777 82 L CB -0.503 41.596 42.059 0.067 0.000 0.910 82 L HN 0.126 nan 8.230 nan 0.000 0.440 83 K N -1.832 118.497 120.400 -0.117 0.000 2.137 83 K HA 0.046 4.366 4.320 -0.000 0.000 0.202 83 K C 2.027 178.457 176.600 -0.284 0.000 1.052 83 K CA 1.132 57.323 56.287 -0.161 0.000 0.961 83 K CB 0.159 32.579 32.500 -0.134 0.000 0.741 83 K HN 0.297 nan 8.250 nan 0.000 0.452 84 S N 0.308 115.735 115.700 -0.455 0.000 2.387 84 S HA 0.059 4.529 4.470 -0.000 0.000 0.221 84 S C 0.475 174.388 174.600 -1.145 0.000 1.041 84 S CA 0.689 58.373 58.200 -0.860 0.000 0.959 84 S CB 0.109 62.669 63.200 -1.067 0.000 0.843 84 S HN 0.142 nan 8.310 nan 0.000 0.488 85 F N 1.228 120.887 119.950 -0.485 0.000 2.564 85 F HA 0.388 4.915 4.527 -0.000 0.000 0.329 85 F C -2.142 173.514 175.800 -0.239 0.000 1.458 85 F CA -2.141 55.624 58.000 -0.391 0.000 1.117 85 F CB 0.859 39.574 39.000 -0.475 0.000 1.383 85 F HN 0.024 nan 8.300 nan 0.000 0.571 86 P HA -0.175 nan 4.420 nan 0.000 0.218 86 P C 1.200 178.564 177.300 0.107 0.000 1.149 86 P CA 1.449 64.580 63.100 0.052 0.000 0.817 86 P CB 0.196 31.897 31.700 0.001 0.000 0.785 87 N N 0.636 119.391 118.700 0.092 0.000 2.381 87 N HA -0.102 4.638 4.740 -0.000 0.000 0.182 87 N C 1.688 177.281 175.510 0.137 0.000 1.025 87 N CA 0.985 54.093 53.050 0.096 0.000 0.888 87 N CB -1.155 37.374 38.487 0.070 0.000 0.965 87 N HN 0.264 nan 8.380 nan 0.000 0.438 88 L N -0.222 121.122 121.223 0.202 0.000 2.477 88 L HA 0.223 4.563 4.340 -0.000 0.000 0.220 88 L C 0.586 177.636 176.870 0.301 0.000 1.106 88 L CA -0.401 54.570 54.840 0.218 0.000 0.851 88 L CB -0.125 42.071 42.059 0.228 0.000 0.994 88 L HN 0.074 nan 8.230 nan 0.000 0.462 89 L N 1.491 122.936 121.223 0.370 0.000 2.462 89 L HA 0.282 4.621 4.340 -0.000 0.000 0.272 89 L C 0.595 177.626 176.870 0.267 0.000 1.166 89 L CA 0.289 55.326 54.840 0.329 0.000 0.880 89 L CB 0.725 42.973 42.059 0.317 0.000 1.142 89 L HN -0.072 nan 8.230 nan 0.000 0.473 90 G N 5.079 114.050 108.800 0.285 0.000 2.377 90 G HA2 0.425 4.385 3.960 -0.000 0.000 0.316 90 G HA3 0.425 4.385 3.960 -0.000 0.000 0.316 90 G C -0.732 174.142 174.900 -0.043 0.000 1.115 90 G CA -0.393 44.764 45.100 0.095 0.000 0.952 90 G HN 0.846 nan 8.290 nan 0.000 0.441 91 C N 2.965 122.240 119.300 -0.041 0.000 2.364 91 C HA 0.692 5.152 4.460 -0.000 0.000 0.356 91 C C 0.413 175.358 174.990 -0.076 0.000 1.201 91 C CA -0.393 58.598 59.018 -0.044 0.000 2.227 91 C CB 0.892 28.627 27.740 -0.008 0.000 2.387 91 C HN 0.528 nan 8.230 nan 0.000 0.546 92 V N 4.508 124.387 119.914 -0.057 0.000 2.432 92 V HA 0.388 4.508 4.120 -0.000 0.000 0.275 92 V C 0.133 176.229 176.094 0.003 0.000 1.043 92 V CA -0.160 62.113 62.300 -0.045 0.000 0.925 92 V CB 0.568 32.369 31.823 -0.037 0.000 0.985 92 V HN 1.042 nan 8.190 nan 0.000 0.466 93 C N 3.887 123.183 119.300 -0.006 0.000 2.563 93 C HA 0.959 5.419 4.460 -0.000 0.000 0.314 93 C C 0.712 175.672 174.990 -0.049 0.000 1.199 93 C CA -0.474 58.546 59.018 0.003 0.000 1.564 93 C CB 1.099 28.820 27.740 -0.032 0.000 2.173 93 C HN 1.093 nan 8.230 nan 0.000 0.485 94 G N 1.206 109.881 108.800 -0.208 0.000 2.725 94 G HA2 0.661 4.621 3.960 -0.000 0.000 0.288 94 G HA3 0.661 4.621 3.960 -0.000 0.000 0.288 94 G C -1.535 173.013 174.900 -0.588 0.000 1.399 94 G CA -0.665 44.207 45.100 -0.381 0.000 0.859 94 G HN 0.683 nan 8.290 nan 0.000 0.479 95 L N 1.242 122.269 121.223 -0.326 0.000 2.328 95 L HA 0.308 4.648 4.340 -0.000 0.000 0.280 95 L C 0.334 177.080 176.870 -0.207 0.000 1.111 95 L CA -0.346 54.386 54.840 -0.181 0.000 0.909 95 L CB 0.272 42.318 42.059 -0.021 0.000 1.277 95 L HN 0.691 nan 8.230 nan 0.000 0.433 96 H N 0.750 119.838 119.070 0.030 0.000 2.549 96 H HA 0.174 4.730 4.556 -0.000 0.000 0.279 96 H C 1.359 176.695 175.328 0.015 0.000 1.018 96 H CA -0.089 55.969 56.048 0.016 0.000 1.175 96 H CB 0.607 30.375 29.762 0.010 0.000 1.485 96 H HN 0.698 nan 8.280 nan 0.000 0.543 97 G N 0.629 109.480 108.800 0.085 0.000 2.516 97 G HA2 0.177 4.137 3.960 -0.000 0.000 0.276 97 G HA3 0.177 4.137 3.960 -0.000 0.000 0.276 97 G C 0.392 175.319 174.900 0.045 0.000 1.390 97 G CA -0.194 44.943 45.100 0.061 0.000 1.050 97 G HN 0.315 nan 8.290 nan 0.000 0.519 98 T N -2.790 111.784 114.554 0.034 0.000 2.788 98 T HA 0.198 4.548 4.350 -0.000 0.000 0.287 98 T C 1.199 175.911 174.700 0.019 0.000 1.007 98 T CA 0.362 62.477 62.100 0.024 0.000 1.005 98 T CB 1.624 70.504 68.868 0.020 0.000 1.012 98 T HN 0.640 nan 8.240 nan 0.000 0.530 99 E N 0.242 120.450 120.200 0.013 0.000 2.130 99 E HA -0.247 4.103 4.350 -0.000 0.000 0.196 99 E C 2.304 178.910 176.600 0.009 0.000 0.998 99 E CA 1.076 57.480 56.400 0.007 0.000 0.806 99 E CB -0.054 29.649 29.700 0.004 0.000 0.738 99 E HN 0.692 nan 8.360 nan 0.000 0.459 100 R N 0.363 120.870 120.500 0.012 0.000 2.081 100 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 100 R C 2.108 178.420 176.300 0.020 0.000 1.131 100 R CA 1.808 57.916 56.100 0.014 0.000 0.960 100 R CB -0.018 30.291 30.300 0.014 0.000 0.856 100 R HN 0.228 nan 8.270 nan 0.000 0.436 101 E N 0.109 120.323 120.200 0.024 0.000 2.077 101 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 101 E C 2.039 178.662 176.600 0.038 0.000 0.989 101 E CA 1.439 57.858 56.400 0.031 0.000 0.800 101 E CB -0.066 29.653 29.700 0.032 0.000 0.746 101 E HN 0.407 nan 8.360 nan 0.000 0.452 102 I N 1.507 122.093 120.570 0.027 0.000 2.202 102 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 102 I C 1.978 178.105 176.117 0.016 0.000 1.091 102 I CA 0.727 62.039 61.300 0.021 0.000 1.368 102 I CB -0.309 37.691 38.000 -0.001 0.000 1.058 102 I HN 0.062 nan 8.210 nan 0.000 0.410 103 N N 1.305 120.012 118.700 0.011 0.000 2.104 103 N HA -0.157 4.583 4.740 -0.000 0.000 0.190 103 N C 1.894 177.423 175.510 0.032 0.000 1.024 103 N CA 1.703 54.760 53.050 0.012 0.000 0.853 103 N CB -0.473 38.019 38.487 0.009 0.000 1.008 103 N HN 0.371 nan 8.380 nan 0.000 0.424 104 A N 0.829 123.672 122.820 0.039 0.000 1.902 104 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 104 A C 2.357 179.990 177.584 0.082 0.000 1.181 104 A CA 1.950 54.018 52.037 0.051 0.000 0.623 104 A CB -0.853 18.174 19.000 0.044 0.000 0.818 104 A HN 0.322 nan 8.150 nan 0.000 0.443 105 A N -0.529 122.351 122.820 0.100 0.000 1.902 105 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 105 A C 2.218 179.929 177.584 0.212 0.000 1.181 105 A CA 1.844 53.984 52.037 0.173 0.000 0.623 105 A CB -0.940 18.181 19.000 0.203 0.000 0.818 105 A HN 0.422 nan 8.150 nan 0.000 0.443 106 V N -0.126 119.854 119.914 0.110 0.000 2.427 106 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 106 V C 2.729 178.924 176.094 0.169 0.000 1.051 106 V CA 2.237 64.588 62.300 0.084 0.000 1.048 106 V CB -0.825 30.982 31.823 -0.027 0.000 0.666 106 V HN 0.542 nan 8.190 nan 0.000 0.456 107 S N -0.425 115.341 115.700 0.110 0.000 2.382 107 S HA -0.161 4.309 4.470 -0.000 0.000 0.228 107 S C 2.098 176.755 174.600 0.095 0.000 1.027 107 S CA 1.291 59.541 58.200 0.084 0.000 0.991 107 S CB -0.286 62.946 63.200 0.052 0.000 0.823 107 S HN 0.544 nan 8.310 nan 0.000 0.469 108 R N 0.095 120.674 120.500 0.132 0.000 2.081 108 R HA -0.074 4.266 4.340 -0.000 0.000 0.235 108 R C 2.116 178.517 176.300 0.169 0.000 1.131 108 R CA 1.513 57.692 56.100 0.132 0.000 0.960 108 R CB -0.549 29.837 30.300 0.144 0.000 0.856 108 R HN 0.479 nan 8.270 nan 0.000 0.436 109 F N 2.590 122.614 119.950 0.124 0.000 2.126 109 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 109 F C 1.552 177.393 175.800 0.068 0.000 1.096 109 F CA 1.633 59.719 58.000 0.143 0.000 1.255 109 F CB -0.183 38.911 39.000 0.157 0.000 0.997 109 F HN -0.082 nan 8.300 nan 0.000 0.479 110 D N 0.654 120.977 120.400 -0.129 0.000 2.178 110 D HA -0.074 4.566 4.640 -0.000 0.000 0.201 110 D C 1.796 177.995 176.300 -0.167 0.000 0.980 110 D CA 1.417 55.289 54.000 -0.213 0.000 0.842 110 D CB -0.486 40.287 40.800 -0.045 0.000 0.948 110 D HN 0.367 nan 8.370 nan 0.000 0.472 111 A N -0.313 122.459 122.820 -0.080 0.000 2.476 111 A HA 0.495 4.815 4.320 -0.000 0.000 0.263 111 A C 1.537 179.088 177.584 -0.054 0.000 1.342 111 A CA 0.574 52.578 52.037 -0.054 0.000 0.926 111 A CB -0.472 18.519 19.000 -0.015 0.000 1.019 111 A HN 0.187 nan 8.150 nan 0.000 0.515 112 G N -1.552 107.187 108.800 -0.101 0.000 2.155 112 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.257 112 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.257 112 G C 0.758 175.652 174.900 -0.011 0.000 0.983 112 G CA 0.556 45.611 45.100 -0.075 0.000 0.676 112 G HN 1.358 nan 8.290 nan 0.000 0.528 113 G N -0.940 107.875 108.800 0.026 0.000 2.531 113 G HA2 0.511 4.471 3.960 -0.000 0.000 0.281 113 G HA3 0.511 4.471 3.960 -0.000 0.000 0.281 113 G C -0.815 174.165 174.900 0.133 0.000 1.382 113 G CA 0.272 45.412 45.100 0.066 0.000 1.045 113 G HN 0.293 nan 8.290 nan 0.000 0.533 114 D N -0.302 120.161 120.400 0.104 0.000 2.392 114 D HA 0.158 4.798 4.640 -0.000 0.000 0.228 114 D C 1.319 177.670 176.300 0.085 0.000 1.074 114 D CA -0.985 53.057 54.000 0.070 0.000 0.838 114 D CB 0.411 41.192 40.800 -0.033 0.000 1.067 114 D HN 0.494 nan 8.370 nan 0.000 0.511 115 W N 3.228 124.585 121.300 0.096 0.000 2.519 115 W HA -0.097 4.563 4.660 -0.000 0.000 0.266 115 W C 1.044 177.560 176.519 -0.006 0.000 1.253 115 W CA 1.202 58.574 57.345 0.045 0.000 1.274 115 W CB -1.426 28.046 29.460 0.019 0.000 1.114 115 W HN 0.423 nan 8.180 nan 0.000 0.596 116 T N 0.017 114.054 114.554 -0.862 0.000 2.977 116 T HA -0.234 4.116 4.350 -0.000 0.000 0.271 116 T C 1.765 176.252 174.700 -0.356 0.000 1.105 116 T CA 2.183 63.753 62.100 -0.884 0.000 1.116 116 T CB -1.087 67.213 68.868 -0.946 0.000 0.878 116 T HN 0.270 nan 8.240 nan 0.000 0.509 117 T N -0.678 113.761 114.554 -0.191 0.000 2.962 117 T HA 0.005 4.355 4.350 -0.000 0.000 0.270 117 T C 1.975 176.645 174.700 -0.050 0.000 1.088 117 T CA 1.118 63.161 62.100 -0.095 0.000 1.127 117 T CB -0.663 68.176 68.868 -0.048 0.000 0.883 117 T HN 0.380 nan 8.240 nan 0.000 0.493 118 S N 0.677 116.365 115.700 -0.021 0.000 2.593 118 S HA 0.372 4.842 4.470 -0.000 0.000 0.217 118 S C 0.580 175.178 174.600 -0.004 0.000 0.966 118 S CA -0.327 57.884 58.200 0.019 0.000 0.914 118 S CB -0.405 62.841 63.200 0.077 0.000 0.776 118 S HN 0.478 nan 8.310 nan 0.000 0.523 119 L N 2.534 123.721 121.223 -0.059 0.000 2.439 119 L HA 0.301 4.641 4.340 -0.000 0.000 0.269 119 L C 0.409 177.255 176.870 -0.040 0.000 1.179 119 L CA -0.262 54.529 54.840 -0.082 0.000 0.828 119 L CB 0.712 42.687 42.059 -0.141 0.000 1.106 119 L HN 0.166 nan 8.230 nan 0.000 0.467 120 S N 1.952 117.645 115.700 -0.011 0.000 2.546 120 S HA 0.635 5.105 4.470 -0.000 0.000 0.274 120 S C -2.890 171.822 174.600 0.186 0.000 1.121 120 S CA -1.630 56.635 58.200 0.109 0.000 0.887 120 S CB 2.070 65.398 63.200 0.213 0.000 1.094 120 S HN 0.309 nan 8.310 nan 0.000 0.474 121 P HA 0.321 nan 4.420 nan 0.000 0.268 121 P C -0.211 177.191 177.300 0.170 0.000 1.205 121 P CA 0.003 63.174 63.100 0.118 0.000 0.771 121 P CB 0.482 32.208 31.700 0.044 0.000 0.858 122 A N 2.702 125.612 122.820 0.150 0.000 2.257 122 A HA 0.259 4.579 4.320 -0.000 0.000 0.290 122 A C 1.049 178.621 177.584 -0.020 0.000 1.201 122 A CA -0.307 51.763 52.037 0.055 0.000 0.863 122 A CB -0.074 18.993 19.000 0.111 0.000 1.256 122 A HN 0.625 nan 8.150 nan 0.000 0.506 123 D N -0.761 119.610 120.400 -0.048 0.000 2.325 123 D HA 0.164 4.804 4.640 -0.000 0.000 0.234 123 D C -0.140 176.141 176.300 -0.032 0.000 1.122 123 D CA 0.287 54.262 54.000 -0.041 0.000 0.850 123 D CB -0.373 40.396 40.800 -0.051 0.000 0.921 123 D HN 0.294 nan 8.370 nan 0.000 0.513 124 L N 0.215 121.422 121.223 -0.026 0.000 2.354 124 L HA 0.558 4.898 4.340 -0.000 0.000 0.264 124 L C -0.217 176.627 176.870 -0.044 0.000 1.008 124 L CA -1.388 53.429 54.840 -0.038 0.000 0.819 124 L CB 2.425 44.462 42.059 -0.037 0.000 1.339 124 L HN -0.132 nan 8.230 nan 0.000 0.420 125 V N -0.533 119.343 119.914 -0.064 0.000 3.074 125 V HA 0.572 4.692 4.120 -0.000 0.000 0.314 125 V C -0.499 175.537 176.094 -0.096 0.000 1.117 125 V CA -1.029 61.225 62.300 -0.076 0.000 1.014 125 V CB 2.052 33.830 31.823 -0.076 0.000 1.057 125 V HN 0.559 nan 8.190 nan 0.000 0.438 126 L N 2.472 123.628 121.223 -0.111 0.000 2.319 126 L HA 0.368 4.708 4.340 -0.000 0.000 0.280 126 L C 0.995 177.824 176.870 -0.068 0.000 1.099 126 L CA 0.199 54.976 54.840 -0.105 0.000 0.828 126 L CB 1.539 43.483 42.059 -0.191 0.000 1.150 126 L HN 0.962 nan 8.230 nan 0.000 0.442 127 S N 5.198 120.852 115.700 -0.077 0.000 2.546 127 S HA 0.109 4.579 4.470 -0.000 0.000 0.290 127 S C -1.395 173.151 174.600 -0.090 0.000 1.262 127 S CA -1.022 57.122 58.200 -0.094 0.000 1.083 127 S CB 0.627 63.785 63.200 -0.070 0.000 0.859 127 S HN 0.442 nan 8.310 nan 0.000 0.495 128 P HA 0.295 nan 4.420 nan 0.000 0.245 128 P C -0.341 176.980 177.300 0.036 0.000 1.203 128 P CA 0.251 63.269 63.100 -0.137 0.000 0.792 128 P CB 0.186 31.548 31.700 -0.562 0.000 0.997 129 A N -0.848 122.053 122.820 0.135 0.000 2.517 129 A HA 0.637 4.957 4.320 -0.000 0.000 0.297 129 A C 1.003 178.629 177.584 0.069 0.000 1.050 129 A CA -0.006 52.103 52.037 0.120 0.000 0.694 129 A CB 0.898 19.960 19.000 0.102 0.000 1.277 129 A HN -0.068 nan 8.150 nan 0.000 0.400 130 A N 0.397 123.227 122.820 0.018 0.000 1.933 130 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 130 A C 2.162 179.788 177.584 0.070 0.000 1.175 130 A CA 2.487 54.563 52.037 0.065 0.000 0.628 130 A CB -1.354 17.674 19.000 0.048 0.000 0.814 130 A HN 2.085 nan 8.150 nan 0.000 0.444 131 C N -2.609 116.638 119.300 -0.088 0.000 2.446 131 C HA 0.034 4.494 4.460 -0.000 0.000 0.279 131 C C 2.292 177.023 174.990 -0.432 0.000 1.366 131 C CA 0.523 59.399 59.018 -0.237 0.000 1.763 131 C CB -1.998 25.584 27.740 -0.262 0.000 1.929 131 C HN 0.597 nan 8.230 nan 0.000 0.509 132 Y N 2.916 123.091 120.300 -0.209 0.000 2.062 132 Y HA -0.185 4.365 4.550 -0.000 0.000 0.273 132 Y C 0.061 175.729 175.900 -0.386 0.000 1.206 132 Y CA 2.624 60.622 58.100 -0.170 0.000 1.125 132 Y CB -1.846 36.580 38.460 -0.057 0.000 0.951 132 Y HN 0.302 nan 8.280 nan 0.000 0.501 133 P HA -0.118 nan 4.420 nan 0.000 0.226 133 P C 1.652 178.498 177.300 -0.757 0.000 1.153 133 P CA 0.941 63.593 63.100 -0.747 0.000 0.777 133 P CB 0.037 30.984 31.700 -1.255 0.000 0.794 134 V N -1.393 118.065 119.914 -0.760 0.000 2.548 134 V HA -0.243 3.877 4.120 -0.000 0.000 0.249 134 V C 1.797 177.383 176.094 -0.847 0.000 1.055 134 V CA 1.725 63.568 62.300 -0.763 0.000 1.065 134 V CB -0.992 30.359 31.823 -0.787 0.000 0.681 134 V HN 0.024 nan 8.190 nan 0.000 0.462 135 Y N 0.940 120.921 120.300 -0.533 0.000 2.145 135 Y HA -0.051 4.499 4.550 -0.000 0.000 0.286 135 Y C 0.204 175.728 175.900 -0.628 0.000 1.145 135 Y CA 1.509 59.321 58.100 -0.480 0.000 1.148 135 Y CB -2.413 35.839 38.460 -0.346 0.000 0.981 135 Y HN 0.385 nan 8.280 nan 0.000 0.507 136 P HA -0.123 nan 4.420 nan 0.000 0.218 136 P C 1.450 178.521 177.300 -0.382 0.000 1.149 136 P CA 1.538 64.127 63.100 -0.852 0.000 0.817 136 P CB -0.091 30.896 31.700 -1.188 0.000 0.785 137 I N -0.319 120.029 120.570 -0.370 0.000 2.179 137 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 137 I C 2.385 178.431 176.117 -0.117 0.000 1.088 137 I CA 1.558 62.724 61.300 -0.223 0.000 1.357 137 I CB -0.810 37.048 38.000 -0.237 0.000 1.051 137 I HN -0.083 nan 8.210 nan 0.000 0.409 138 A N 0.638 123.372 122.820 -0.145 0.000 1.933 138 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 138 A C 2.509 180.143 177.584 0.082 0.000 1.175 138 A CA 1.733 53.801 52.037 0.052 0.000 0.628 138 A CB -0.775 18.283 19.000 0.097 0.000 0.814 138 A HN 0.438 nan 8.150 nan 0.000 0.444 139 A N 0.365 123.218 122.820 0.055 0.000 1.972 139 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 139 A C 2.422 180.058 177.584 0.086 0.000 1.169 139 A CA 2.115 54.218 52.037 0.110 0.000 0.635 139 A CB -0.900 18.208 19.000 0.180 0.000 0.810 139 A HN 1.045 nan 8.150 nan 0.000 0.446 140 S N -0.423 115.304 115.700 0.045 0.000 2.507 140 S HA -0.080 4.390 4.470 -0.000 0.000 0.235 140 S C 1.622 176.252 174.600 0.049 0.000 0.988 140 S CA 0.937 59.161 58.200 0.041 0.000 0.944 140 S CB -0.347 62.859 63.200 0.009 0.000 0.762 140 S HN 0.624 nan 8.310 nan 0.000 0.526 141 R N 1.053 121.590 120.500 0.062 0.000 2.317 141 R HA 0.377 4.717 4.340 -0.000 0.000 0.208 141 R C 1.413 177.753 176.300 0.066 0.000 0.914 141 R CA 0.334 56.474 56.100 0.066 0.000 1.060 141 R CB -0.132 30.219 30.300 0.085 0.000 1.015 141 R HN 0.551 nan 8.270 nan 0.000 0.498 142 G N 1.866 110.708 108.800 0.071 0.000 2.568 142 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.222 142 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.222 142 G C -2.446 172.500 174.900 0.077 0.000 1.321 142 G CA -0.883 44.258 45.100 0.068 0.000 0.893 142 G HN 0.097 nan 8.290 nan 0.000 0.569 143 P HA 0.413 nan 4.420 nan 0.000 0.268 143 P C 0.424 177.769 177.300 0.075 0.000 1.205 143 P CA -0.129 63.015 63.100 0.073 0.000 0.771 143 P CB 0.366 32.102 31.700 0.061 0.000 0.858 144 L N 4.416 125.690 121.223 0.086 0.000 2.461 144 L HA 0.223 4.563 4.340 -0.000 0.000 0.272 144 L C -1.391 175.516 176.870 0.062 0.000 1.197 144 L CA -1.693 53.197 54.840 0.084 0.000 0.836 144 L CB -0.347 41.773 42.059 0.101 0.000 1.105 144 L HN 0.326 nan 8.230 nan 0.000 0.477 145 P HA 0.133 nan 4.420 nan 0.000 0.277 145 P C -1.090 176.233 177.300 0.039 0.000 1.271 145 P CA -0.673 62.450 63.100 0.037 0.000 0.795 145 P CB 0.571 32.285 31.700 0.024 0.000 1.101 146 K N -0.184 120.236 120.400 0.033 0.000 2.448 146 K HA 0.312 4.632 4.320 -0.000 0.000 0.278 146 K C 1.238 177.858 176.600 0.033 0.000 1.009 146 K CA 1.080 57.387 56.287 0.034 0.000 0.995 146 K CB -0.469 32.047 32.500 0.027 0.000 0.917 146 K HN 0.837 nan 8.250 nan 0.000 0.481 147 G N 1.606 110.430 108.800 0.040 0.000 2.241 147 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.244 147 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.244 147 G C 0.587 175.516 174.900 0.048 0.000 0.998 147 G CA 0.063 45.188 45.100 0.042 0.000 0.621 147 G HN 1.269 nan 8.290 nan 0.000 0.519 148 G N -0.909 107.920 108.800 0.048 0.000 2.642 148 G HA2 0.064 4.024 3.960 -0.000 0.000 0.231 148 G HA3 0.064 4.024 3.960 -0.000 0.000 0.231 148 G C -0.234 174.680 174.900 0.024 0.000 1.338 148 G CA -0.029 45.104 45.100 0.056 0.000 0.883 148 G HN 1.326 nan 8.290 nan 0.000 0.570 149 L N -0.246 120.993 121.223 0.026 0.000 2.342 149 L HA 0.793 5.133 4.340 -0.000 0.000 0.271 149 L C 0.546 177.354 176.870 -0.102 0.000 1.008 149 L CA -0.851 53.943 54.840 -0.076 0.000 0.818 149 L CB 2.247 44.278 42.059 -0.047 0.000 1.296 149 L HN 0.643 nan 8.230 nan 0.000 0.427 150 R N 1.648 121.999 120.500 -0.249 0.000 2.561 150 R HA 0.657 4.997 4.340 -0.000 0.000 0.297 150 R C -1.632 174.506 176.300 -0.270 0.000 0.969 150 R CA -0.419 55.608 56.100 -0.122 0.000 0.879 150 R CB 2.003 32.325 30.300 0.035 0.000 1.178 150 R HN 0.295 nan 8.270 nan 0.000 0.445 151 F N 0.421 120.408 119.950 0.062 0.000 2.563 151 F HA 0.289 4.816 4.527 -0.000 0.000 0.316 151 F C -0.049 175.830 175.800 0.131 0.000 1.076 151 F CA -0.836 57.193 58.000 0.049 0.000 0.921 151 F CB 1.947 40.925 39.000 -0.037 0.000 1.209 151 F HN 0.311 nan 8.300 nan 0.000 0.462 152 D N 2.525 123.096 120.400 0.286 0.000 2.440 152 D HA 0.480 5.120 4.640 -0.000 0.000 0.239 152 D C -1.314 174.958 176.300 -0.046 0.000 1.084 152 D CA -0.267 53.831 54.000 0.163 0.000 0.843 152 D CB 1.454 42.396 40.800 0.235 0.000 1.097 152 D HN 0.391 nan 8.370 nan 0.000 0.531 153 V N 0.729 120.554 119.914 -0.148 0.000 2.914 153 V HA 1.053 5.173 4.120 -0.000 0.000 0.314 153 V C -0.780 175.178 176.094 -0.227 0.000 1.084 153 V CA -0.842 61.284 62.300 -0.290 0.000 0.963 153 V CB 1.289 32.963 31.823 -0.249 0.000 1.025 153 V HN 0.747 nan 8.190 nan 0.000 0.432 154 A N 1.850 124.520 122.820 -0.250 0.000 2.594 154 A HA 1.099 5.419 4.320 -0.000 0.000 0.295 154 A C -0.439 177.113 177.584 -0.052 0.000 1.071 154 A CA -0.211 51.753 52.037 -0.122 0.000 0.685 154 A CB 1.646 20.574 19.000 -0.119 0.000 1.285 154 A HN 2.758 nan 8.150 nan 0.000 0.405 155 A N 0.920 123.738 122.820 -0.004 0.000 2.597 155 A HA 0.659 4.979 4.320 -0.000 0.000 0.292 155 A C -1.870 175.691 177.584 -0.038 0.000 1.057 155 A CA -0.611 51.439 52.037 0.020 0.000 0.674 155 A CB 0.895 19.948 19.000 0.089 0.000 1.278 155 A HN 0.709 nan 8.150 nan 0.000 0.416 156 D N 1.003 121.376 120.400 -0.045 0.000 2.316 156 D HA 0.492 5.132 4.640 -0.000 0.000 0.245 156 D C -0.263 175.939 176.300 -0.163 0.000 1.171 156 D CA 0.515 54.461 54.000 -0.091 0.000 0.856 156 D CB 0.569 41.350 40.800 -0.032 0.000 1.090 156 D HN 0.607 nan 8.370 nan 0.000 0.476 157 C N 2.638 121.707 119.300 -0.385 0.000 2.351 157 C HA 0.613 5.073 4.460 -0.000 0.000 0.359 157 C C -0.228 174.497 174.990 -0.441 0.000 1.193 157 C CA -0.826 57.902 59.018 -0.482 0.000 2.270 157 C CB 0.186 27.497 27.740 -0.714 0.000 2.369 157 C HN 0.569 nan 8.230 nan 0.000 0.553 158 F N 1.470 121.221 119.950 -0.331 0.000 2.547 158 F HA 0.648 5.175 4.527 -0.000 0.000 0.316 158 F C -0.120 175.681 175.800 0.002 0.000 1.121 158 F CA -0.516 57.401 58.000 -0.140 0.000 0.911 158 F CB 0.773 39.718 39.000 -0.092 0.000 1.179 158 F HN 0.526 nan 8.300 nan 0.000 0.443 159 R N 3.756 123.902 120.500 -0.590 0.000 2.510 159 R HA 0.281 4.621 4.340 -0.000 0.000 0.294 159 R C -0.914 175.001 176.300 -0.642 0.000 1.056 159 R CA -1.183 54.722 56.100 -0.325 0.000 0.918 159 R CB 1.807 32.122 30.300 0.025 0.000 1.187 159 R HN 0.495 nan 8.270 nan 0.000 0.437 160 R N 2.843 123.114 120.500 -0.382 0.000 3.641 160 R HA -0.022 4.318 4.340 -0.000 0.000 0.189 160 R C -0.591 175.643 176.300 -0.110 0.000 1.706 160 R CA 0.288 56.268 56.100 -0.199 0.000 1.311 160 R CB -0.157 30.225 30.300 0.136 0.000 1.330 160 R HN 0.574 nan 8.270 nan 0.000 0.727 161 E N 1.870 121.970 120.200 -0.166 0.000 3.037 161 E HA 0.308 4.658 4.350 -0.000 0.000 0.220 161 E C -2.504 174.031 176.600 -0.108 0.000 1.142 161 E CA -2.297 54.041 56.400 -0.104 0.000 0.888 161 E CB 0.818 30.463 29.700 -0.091 0.000 1.329 161 E HN 0.194 nan 8.360 nan 0.000 0.409 162 P HA 0.019 nan 4.420 nan 0.000 0.264 162 P C -0.558 176.689 177.300 -0.087 0.000 1.193 162 P CA 0.211 63.263 63.100 -0.080 0.000 0.763 162 P CB 1.145 32.816 31.700 -0.048 0.000 0.810 163 S N 1.788 117.430 115.700 -0.096 0.000 2.552 163 S HA 0.310 4.780 4.470 -0.000 0.000 0.272 163 S C 0.097 174.649 174.600 -0.080 0.000 1.150 163 S CA -0.772 57.351 58.200 -0.128 0.000 0.849 163 S CB 1.135 64.253 63.200 -0.136 0.000 1.113 163 S HN 0.267 nan 8.310 nan 0.000 0.458 164 K N 0.860 121.182 120.400 -0.129 0.000 2.393 164 K HA 0.165 4.485 4.320 -0.000 0.000 0.193 164 K C -0.166 176.494 176.600 0.101 0.000 1.026 164 K CA 0.122 56.411 56.287 0.004 0.000 1.064 164 K CB -0.041 32.455 32.500 -0.007 0.000 0.833 164 K HN 0.618 nan 8.250 nan 0.000 0.521 165 H N 0.627 119.721 119.070 0.041 0.000 2.722 165 H HA 0.076 4.632 4.556 -0.000 0.000 0.328 165 H C 1.103 176.458 175.328 0.045 0.000 1.067 165 H CA -0.543 55.522 56.048 0.029 0.000 1.447 165 H CB 1.017 30.784 29.762 0.008 0.000 1.469 165 H HN -0.032 nan 8.280 nan 0.000 0.544 166 L N 1.913 123.240 121.223 0.173 0.000 2.456 166 L HA -0.125 4.215 4.340 -0.000 0.000 0.224 166 L C 1.329 178.289 176.870 0.151 0.000 1.148 166 L CA 0.767 55.691 54.840 0.141 0.000 0.825 166 L CB -0.247 41.914 42.059 0.169 0.000 0.937 166 L HN 0.753 nan 8.230 nan 0.000 0.450 167 D N -0.345 120.122 120.400 0.111 0.000 2.363 167 D HA -0.027 4.613 4.640 -0.000 0.000 0.214 167 D C 0.773 177.075 176.300 0.003 0.000 1.093 167 D CA -0.167 53.872 54.000 0.065 0.000 0.837 167 D CB 0.205 41.023 40.800 0.030 0.000 0.948 167 D HN 0.102 nan 8.370 nan 0.000 0.507 168 R N 0.703 121.211 120.500 0.014 0.000 2.545 168 R HA 0.433 4.773 4.340 -0.000 0.000 0.289 168 R C -1.297 174.958 176.300 -0.074 0.000 1.327 168 R CA -0.429 55.633 56.100 -0.062 0.000 1.040 168 R CB 0.307 30.591 30.300 -0.026 0.000 1.176 168 R HN -0.037 nan 8.270 nan 0.000 0.518 169 L N 2.622 123.770 121.223 -0.125 0.000 2.331 169 L HA 0.452 4.792 4.340 -0.000 0.000 0.268 169 L C 1.094 177.921 176.870 -0.072 0.000 1.015 169 L CA -0.835 53.952 54.840 -0.088 0.000 0.807 169 L CB 1.942 44.007 42.059 0.010 0.000 1.293 169 L HN 0.618 nan 8.230 nan 0.000 0.451 170 Q N -0.370 119.366 119.800 -0.106 0.000 2.259 170 Q HA 0.064 4.404 4.340 -0.000 0.000 0.201 170 Q C 0.283 176.207 176.000 -0.127 0.000 0.938 170 Q CA 0.475 56.137 55.803 -0.235 0.000 0.872 170 Q CB 0.776 29.357 28.738 -0.263 0.000 0.971 170 Q HN 0.560 nan 8.270 nan 0.000 0.494 171 S N 0.374 116.119 115.700 0.074 0.000 2.530 171 S HA 0.558 5.028 4.470 -0.000 0.000 0.322 171 S C -1.157 173.550 174.600 0.180 0.000 1.085 171 S CA -0.793 57.479 58.200 0.120 0.000 1.096 171 S CB 0.194 63.475 63.200 0.135 0.000 0.988 171 S HN 0.227 nan 8.310 nan 0.000 0.466 172 F N 1.737 121.710 119.950 0.039 0.000 2.654 172 F HA 0.761 5.287 4.527 -0.000 0.000 0.308 172 F C -0.905 174.940 175.800 0.074 0.000 1.108 172 F CA -1.417 56.621 58.000 0.064 0.000 0.957 172 F CB 0.804 39.830 39.000 0.043 0.000 1.309 172 F HN 0.268 nan 8.300 nan 0.000 0.446 173 R N 2.335 122.945 120.500 0.184 0.000 2.340 173 R HA 0.585 4.925 4.340 -0.000 0.000 0.300 173 R C -0.747 175.647 176.300 0.156 0.000 1.069 173 R CA -0.344 55.812 56.100 0.093 0.000 0.984 173 R CB 1.105 31.477 30.300 0.120 0.000 1.003 173 R HN 0.935 nan 8.270 nan 0.000 0.459 174 M N 2.355 121.990 119.600 0.058 0.000 2.393 174 M HA 0.506 4.986 4.480 -0.000 0.000 0.316 174 M C -1.101 175.222 176.300 0.038 0.000 1.087 174 M CA -1.021 54.336 55.300 0.096 0.000 0.937 174 M CB 1.623 34.272 32.600 0.081 0.000 1.668 174 M HN 0.415 nan 8.290 nan 0.000 0.438 175 R N 3.144 123.677 120.500 0.054 0.000 2.534 175 R HA 0.588 4.928 4.340 -0.000 0.000 0.301 175 R C -1.767 174.543 176.300 0.018 0.000 0.961 175 R CA -0.180 55.915 56.100 -0.008 0.000 0.871 175 R CB 1.595 31.866 30.300 -0.047 0.000 1.170 175 R HN 0.763 nan 8.270 nan 0.000 0.446 176 E N 3.109 123.234 120.200 -0.125 0.000 2.383 176 E HA 0.289 4.639 4.350 -0.000 0.000 0.275 176 E C -1.338 175.107 176.600 -0.258 0.000 0.918 176 E CA -0.937 55.376 56.400 -0.146 0.000 0.764 176 E CB 1.911 31.570 29.700 -0.069 0.000 1.252 176 E HN 0.377 nan 8.360 nan 0.000 0.449 177 Y N 0.248 120.557 120.300 0.015 0.000 2.335 177 Y HA 0.406 4.956 4.550 -0.000 0.000 0.338 177 Y C -0.256 175.790 175.900 0.244 0.000 0.977 177 Y CA -0.829 57.319 58.100 0.080 0.000 1.114 177 Y CB 1.633 40.001 38.460 -0.152 0.000 1.182 177 Y HN 0.191 nan 8.280 nan 0.000 0.463 178 V N 3.027 123.130 119.914 0.316 0.000 2.495 178 V HA 0.387 4.507 4.120 -0.000 0.000 0.298 178 V C -0.577 175.418 176.094 -0.165 0.000 1.031 178 V CA -1.001 61.365 62.300 0.111 0.000 0.871 178 V CB 1.819 33.695 31.823 0.088 0.000 0.988 178 V HN 0.915 nan 8.190 nan 0.000 0.432 179 C N 6.993 125.987 119.300 -0.510 0.000 2.322 179 C HA 0.752 5.212 4.460 -0.000 0.000 0.324 179 C C -0.337 174.627 174.990 -0.043 0.000 1.284 179 C CA -0.411 58.281 59.018 -0.543 0.000 1.606 179 C CB -0.638 26.413 27.740 -1.149 0.000 2.251 179 C HN 0.817 nan 8.230 nan 0.000 0.502 180 I N 6.529 127.147 120.570 0.080 0.000 2.439 180 I HA 0.700 4.869 4.170 -0.000 0.000 0.285 180 I C 0.589 176.800 176.117 0.156 0.000 1.021 180 I CA 0.251 61.670 61.300 0.200 0.000 1.091 180 I CB 1.401 39.576 38.000 0.292 0.000 1.242 180 I HN 0.934 nan 8.210 nan 0.000 0.439 181 G N 3.722 112.629 108.800 0.178 0.000 2.485 181 G HA2 0.271 4.231 3.960 -0.000 0.000 0.182 181 G HA3 0.271 4.231 3.960 -0.000 0.000 0.182 181 G C -0.598 174.407 174.900 0.174 0.000 1.172 181 G CA -0.062 45.129 45.100 0.150 0.000 0.996 181 G HN 0.508 nan 8.290 nan 0.000 0.496 182 T N -0.414 114.212 114.554 0.120 0.000 2.849 182 T HA 0.529 4.879 4.350 -0.000 0.000 0.284 182 T C -1.539 173.185 174.700 0.040 0.000 1.004 182 T CA -0.699 61.446 62.100 0.075 0.000 1.021 182 T CB 1.826 70.717 68.868 0.039 0.000 1.013 182 T HN 0.146 nan 8.240 nan 0.000 0.527 183 P HA -0.069 nan 4.420 nan 0.000 0.218 183 P C 1.071 178.349 177.300 -0.036 0.000 1.148 183 P CA 0.915 63.930 63.100 -0.142 0.000 0.822 183 P CB 0.027 31.534 31.700 -0.322 0.000 0.784 184 D N -0.593 119.796 120.400 -0.018 0.000 2.097 184 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 184 D C 1.510 177.839 176.300 0.049 0.000 0.984 184 D CA 1.116 55.120 54.000 0.008 0.000 0.826 184 D CB -0.596 40.209 40.800 0.009 0.000 0.973 184 D HN 0.145 nan 8.370 nan 0.000 0.460 185 D N 0.482 120.924 120.400 0.069 0.000 2.092 185 D HA -0.122 4.518 4.640 -0.000 0.000 0.193 185 D C 2.351 178.743 176.300 0.153 0.000 0.994 185 D CA 0.652 54.714 54.000 0.103 0.000 0.828 185 D CB -0.390 40.465 40.800 0.092 0.000 0.963 185 D HN 0.076 nan 8.370 nan 0.000 0.450 186 V N 0.700 120.704 119.914 0.149 0.000 2.343 186 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 186 V C 2.614 178.839 176.094 0.217 0.000 1.051 186 V CA 1.840 64.261 62.300 0.202 0.000 1.036 186 V CB -0.623 31.355 31.823 0.258 0.000 0.654 186 V HN 0.185 nan 8.190 nan 0.000 0.451 187 S N 0.001 115.756 115.700 0.092 0.000 2.356 187 S HA -0.245 4.225 4.470 -0.000 0.000 0.223 187 S C 1.771 176.420 174.600 0.082 0.000 1.032 187 S CA 1.989 60.208 58.200 0.033 0.000 1.005 187 S CB -0.471 62.710 63.200 -0.032 0.000 0.867 187 S HN 0.648 nan 8.310 nan 0.000 0.449 188 D N 0.302 120.762 120.400 0.101 0.000 2.117 188 D HA -0.068 4.572 4.640 -0.000 0.000 0.197 188 D C 1.543 177.932 176.300 0.149 0.000 0.987 188 D CA 0.996 55.050 54.000 0.090 0.000 0.829 188 D CB -0.546 40.304 40.800 0.083 0.000 0.961 188 D HN 0.534 nan 8.370 nan 0.000 0.460 189 F N 1.596 121.606 119.950 0.100 0.000 2.075 189 F HA -0.146 4.381 4.527 -0.000 0.000 0.297 189 F C 2.423 178.378 175.800 0.258 0.000 1.113 189 F CA 1.481 59.604 58.000 0.205 0.000 1.218 189 F CB -0.053 39.091 39.000 0.241 0.000 0.984 189 F HN -0.228 nan 8.300 nan 0.000 0.472 190 R N 0.350 121.069 120.500 0.365 0.000 2.091 190 R HA -0.179 4.161 4.340 -0.000 0.000 0.238 190 R C 2.124 178.428 176.300 0.007 0.000 1.136 190 R CA 1.908 58.139 56.100 0.219 0.000 0.959 190 R CB -0.382 30.049 30.300 0.219 0.000 0.856 190 R HN 0.305 nan 8.270 nan 0.000 0.437 191 E N 0.541 120.720 120.200 -0.035 0.000 2.051 191 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 191 E C 2.149 178.649 176.600 -0.167 0.000 0.991 191 E CA 1.117 57.441 56.400 -0.125 0.000 0.799 191 E CB -0.256 29.387 29.700 -0.095 0.000 0.748 191 E HN 0.400 nan 8.360 nan 0.000 0.449 192 R N -0.438 119.960 120.500 -0.171 0.000 2.083 192 R HA -0.153 4.187 4.340 -0.000 0.000 0.237 192 R C 2.308 178.353 176.300 -0.425 0.000 1.137 192 R CA 1.600 57.515 56.100 -0.308 0.000 0.951 192 R CB -0.394 29.686 30.300 -0.368 0.000 0.851 192 R HN 0.260 nan 8.270 nan 0.000 0.434 193 W N 0.426 121.572 121.300 -0.257 0.000 2.436 193 W HA 0.003 4.663 4.660 -0.000 0.000 0.284 193 W C 2.227 178.655 176.519 -0.152 0.000 1.225 193 W CA 0.570 57.803 57.345 -0.187 0.000 1.271 193 W CB -0.057 29.242 29.460 -0.268 0.000 1.114 193 W HN 0.039 nan 8.180 nan 0.000 0.559 194 M N -0.764 118.721 119.600 -0.192 0.000 2.229 194 M HA -0.180 4.300 4.480 -0.000 0.000 0.264 194 M C 1.739 177.829 176.300 -0.351 0.000 1.063 194 M CA 1.097 56.038 55.300 -0.599 0.000 1.114 194 M CB -0.520 31.625 32.600 -0.758 0.000 1.387 194 M HN -0.154 nan 8.290 nan 0.000 0.420 195 V N -0.294 119.474 119.914 -0.242 0.000 2.302 195 V HA -0.214 3.906 4.120 -0.000 0.000 0.243 195 V C 2.291 178.304 176.094 -0.135 0.000 1.036 195 V CA 1.693 63.887 62.300 -0.178 0.000 1.020 195 V CB -0.621 31.095 31.823 -0.179 0.000 0.657 195 V HN 0.414 nan 8.190 nan 0.000 0.453 196 R N -0.014 120.376 120.500 -0.183 0.000 2.091 196 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 196 R C 2.298 178.609 176.300 0.018 0.000 1.136 196 R CA 1.642 57.638 56.100 -0.174 0.000 0.959 196 R CB -0.475 29.499 30.300 -0.543 0.000 0.856 196 R HN 0.518 nan 8.270 nan 0.000 0.437 197 A N 0.356 123.296 122.820 0.200 0.000 1.972 197 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 197 A C 1.972 179.555 177.584 -0.001 0.000 1.169 197 A CA 1.265 53.472 52.037 0.282 0.000 0.635 197 A CB -0.330 18.980 19.000 0.517 0.000 0.810 197 A HN 0.440 nan 8.150 nan 0.000 0.446 198 Q N -0.810 118.935 119.800 -0.092 0.000 2.083 198 Q HA -0.030 4.310 4.340 -0.000 0.000 0.198 198 Q C 2.428 178.394 176.000 -0.057 0.000 0.969 198 Q CA 1.173 56.853 55.803 -0.206 0.000 0.838 198 Q CB -0.333 28.429 28.738 0.040 0.000 0.900 198 Q HN 0.680 nan 8.270 nan 0.000 0.436 199 A N 0.821 123.635 122.820 -0.011 0.000 1.933 199 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 199 A C 2.003 179.580 177.584 -0.010 0.000 1.175 199 A CA 1.061 53.107 52.037 0.016 0.000 0.628 199 A CB -0.559 18.439 19.000 -0.003 0.000 0.814 199 A HN 0.289 nan 8.150 nan 0.000 0.444 200 I N -0.284 120.242 120.570 -0.072 0.000 2.142 200 I HA -0.270 3.900 4.170 -0.000 0.000 0.240 200 I C 2.959 179.042 176.117 -0.056 0.000 1.078 200 I CA 1.147 62.384 61.300 -0.106 0.000 1.343 200 I CB -0.321 37.593 38.000 -0.143 0.000 1.046 200 I HN 0.339 nan 8.210 nan 0.000 0.405 201 A N 0.354 123.100 122.820 -0.124 0.000 1.972 201 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 201 A C 2.410 180.048 177.584 0.089 0.000 1.169 201 A CA 1.475 53.433 52.037 -0.131 0.000 0.635 201 A CB -0.586 18.084 19.000 -0.550 0.000 0.810 201 A HN 0.306 nan 8.150 nan 0.000 0.446 202 R N -0.398 120.210 120.500 0.179 0.000 2.066 202 R HA -0.137 4.203 4.340 -0.000 0.000 0.232 202 R C 1.424 177.801 176.300 0.127 0.000 1.131 202 R CA 1.637 57.887 56.100 0.250 0.000 0.955 202 R CB -0.273 30.163 30.300 0.228 0.000 0.851 202 R HN 0.424 nan 8.270 nan 0.000 0.432 203 D N 0.438 120.885 120.400 0.079 0.000 2.221 203 D HA -0.150 4.490 4.640 -0.000 0.000 0.204 203 D C 1.585 177.912 176.300 0.044 0.000 0.982 203 D CA 1.025 55.058 54.000 0.055 0.000 0.857 203 D CB 0.020 40.850 40.800 0.050 0.000 0.934 203 D HN 0.277 nan 8.370 nan 0.000 0.475 204 L N -0.676 120.577 121.223 0.050 0.000 2.599 204 L HA 0.151 4.491 4.340 -0.000 0.000 0.230 204 L C 1.393 178.337 176.870 0.122 0.000 1.141 204 L CA 0.299 55.167 54.840 0.046 0.000 0.877 204 L CB -0.092 41.986 42.059 0.030 0.000 1.009 204 L HN 0.088 nan 8.230 nan 0.000 0.447 205 G N 0.811 109.687 108.800 0.127 0.000 2.176 205 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.252 205 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.252 205 G C 0.095 175.064 174.900 0.115 0.000 1.024 205 G CA -0.043 45.157 45.100 0.166 0.000 0.755 205 G HN 0.247 nan 8.290 nan 0.000 0.507 206 L N 0.577 121.878 121.223 0.129 0.000 2.334 206 L HA 0.515 4.855 4.340 -0.000 0.000 0.277 206 L C 0.774 177.781 176.870 0.228 0.000 1.075 206 L CA -0.606 54.305 54.840 0.118 0.000 0.804 206 L CB 1.447 43.581 42.059 0.126 0.000 1.174 206 L HN 0.088 nan 8.230 nan 0.000 0.438 207 T N 3.481 118.114 114.554 0.131 0.000 2.806 207 T HA 0.596 4.946 4.350 -0.000 0.000 0.290 207 T C -0.530 174.277 174.700 0.179 0.000 0.966 207 T CA -0.134 62.004 62.100 0.062 0.000 1.060 207 T CB 0.339 69.206 68.868 -0.002 0.000 0.927 207 T HN 0.412 nan 8.240 nan 0.000 0.485 208 F N 0.664 120.627 119.950 0.023 0.000 2.779 208 F HA 0.827 5.354 4.527 -0.000 0.000 0.316 208 F C -1.159 174.665 175.800 0.040 0.000 1.164 208 F CA -1.742 56.281 58.000 0.039 0.000 0.924 208 F CB 1.524 40.557 39.000 0.054 0.000 1.348 208 F HN 0.553 nan 8.300 nan 0.000 0.467 209 R N 0.597 121.273 120.500 0.294 0.000 2.626 209 R HA 0.783 5.123 4.340 -0.000 0.000 0.274 209 R C -2.530 173.953 176.300 0.306 0.000 1.031 209 R CA -1.102 55.124 56.100 0.210 0.000 0.898 209 R CB 1.939 32.299 30.300 0.100 0.000 1.222 209 R HN 0.592 nan 8.270 nan 0.000 0.455 210 V N 2.699 122.769 119.914 0.259 0.000 2.350 210 V HA 0.342 4.462 4.120 -0.000 0.000 0.276 210 V C -0.452 175.766 176.094 0.207 0.000 1.028 210 V CA -0.158 62.272 62.300 0.216 0.000 0.860 210 V CB 1.131 32.999 31.823 0.075 0.000 0.990 210 V HN 0.755 nan 8.190 nan 0.000 0.453 211 D N 2.144 122.699 120.400 0.259 0.000 2.531 211 D HA 0.413 5.053 4.640 -0.000 0.000 0.244 211 D C -0.961 175.465 176.300 0.211 0.000 1.090 211 D CA -0.439 53.723 54.000 0.269 0.000 0.989 211 D CB 2.099 43.039 40.800 0.235 0.000 1.433 211 D HN 0.329 nan 8.370 nan 0.000 0.492 212 Y N 0.252 120.566 120.300 0.024 0.000 2.397 212 Y HA 0.430 4.980 4.550 -0.000 0.000 0.335 212 Y C 0.974 176.798 175.900 -0.127 0.000 1.213 212 Y CA -0.226 57.693 58.100 -0.302 0.000 1.391 212 Y CB 0.580 38.871 38.460 -0.282 0.000 1.293 212 Y HN 0.250 nan 8.280 nan 0.000 0.557 235 K N 0.109 120.538 120.400 0.048 0.000 2.581 235 K HA 0.501 4.821 4.320 -0.000 0.000 0.249 235 K C -1.826 174.697 176.600 -0.128 0.000 0.966 235 K CA -0.442 55.885 56.287 0.066 0.000 0.811 235 K CB 1.101 33.654 32.500 0.088 0.000 1.223 235 K HN -0.087 nan 8.250 nan 0.000 0.438 236 F N 1.826 121.892 119.950 0.193 0.000 2.522 236 F HA 0.451 4.978 4.527 -0.000 0.000 0.324 236 F C 0.094 176.094 175.800 0.333 0.000 1.077 236 F CA -0.450 57.673 58.000 0.205 0.000 0.944 236 F CB 2.105 41.184 39.000 0.133 0.000 1.175 236 F HN 0.396 nan 8.300 nan 0.000 0.468 237 E N 2.065 122.529 120.200 0.441 0.000 2.317 237 E HA 0.429 4.779 4.350 -0.000 0.000 0.270 237 E C -1.578 175.236 176.600 0.357 0.000 0.885 237 E CA -1.073 55.504 56.400 0.294 0.000 0.760 237 E CB 3.126 32.913 29.700 0.146 0.000 1.227 237 E HN 0.453 nan 8.360 nan 0.000 0.434 238 L N 3.978 125.377 121.223 0.294 0.000 2.255 238 L HA 0.376 4.716 4.340 -0.000 0.000 0.289 238 L C -1.533 175.437 176.870 0.166 0.000 1.046 238 L CA -0.332 54.660 54.840 0.253 0.000 0.816 238 L CB 0.187 42.355 42.059 0.181 0.000 1.197 238 L HN 0.401 nan 8.230 nan 0.000 0.427 239 L N 6.345 127.686 121.223 0.196 0.000 2.295 239 L HA 0.530 4.870 4.340 -0.000 0.000 0.285 239 L C -0.473 176.498 176.870 0.168 0.000 1.035 239 L CA -0.251 54.677 54.840 0.147 0.000 0.806 239 L CB 1.572 43.708 42.059 0.128 0.000 1.214 239 L HN 0.510 nan 8.230 nan 0.000 0.426 240 I N 4.116 124.758 120.570 0.120 0.000 2.436 240 I HA 0.355 4.525 4.170 -0.000 0.000 0.289 240 I C -2.320 173.838 176.117 0.069 0.000 1.010 240 I CA -2.136 59.236 61.300 0.119 0.000 1.098 240 I CB 2.228 40.295 38.000 0.112 0.000 1.266 240 I HN 0.316 nan 8.210 nan 0.000 0.434 241 P HA 0.175 nan 4.420 nan 0.000 0.270 241 P C 0.124 177.429 177.300 0.007 0.000 1.242 241 P CA 0.141 63.262 63.100 0.035 0.000 0.768 241 P CB 0.665 32.394 31.700 0.048 0.000 0.820 242 L N 3.464 124.631 121.223 -0.093 0.000 2.526 242 L HA 0.207 4.547 4.340 -0.000 0.000 0.210 242 L C 2.290 178.933 176.870 -0.378 0.000 1.048 242 L CA 0.424 55.060 54.840 -0.339 0.000 0.852 242 L CB -0.147 41.747 42.059 -0.275 0.000 1.128 242 L HN 0.296 nan 8.230 nan 0.000 0.482 243 R N -1.067 119.322 120.500 -0.184 0.000 2.191 243 R HA 0.224 4.564 4.340 -0.000 0.000 0.196 243 R C 0.885 177.152 176.300 -0.055 0.000 0.991 243 R CA 0.222 56.241 56.100 -0.134 0.000 1.075 243 R CB 0.412 30.613 30.300 -0.165 0.000 1.040 243 R HN 0.063 nan 8.270 nan 0.000 0.526 244 S N -0.374 115.303 115.700 -0.038 0.000 2.588 244 S HA 0.213 4.683 4.470 -0.000 0.000 0.275 244 S C -0.137 174.466 174.600 0.005 0.000 1.130 244 S CA -0.820 57.375 58.200 -0.008 0.000 0.855 244 S CB 2.074 65.268 63.200 -0.009 0.000 1.116 244 S HN 0.289 nan 8.310 nan 0.000 0.472 245 E N 1.356 121.565 120.200 0.014 0.000 2.385 245 E HA 0.040 4.390 4.350 -0.000 0.000 0.194 245 E C 0.799 177.411 176.600 0.019 0.000 1.013 245 E CA 0.373 56.785 56.400 0.019 0.000 0.866 245 E CB 0.145 29.855 29.700 0.017 0.000 0.832 245 E HN 0.594 nan 8.360 nan 0.000 0.500 246 E N 0.977 121.186 120.200 0.015 0.000 2.140 246 E HA 0.014 4.364 4.350 -0.000 0.000 0.191 246 E C 0.629 177.240 176.600 0.018 0.000 0.973 246 E CA 0.497 56.907 56.400 0.017 0.000 0.829 246 E CB 0.302 30.010 29.700 0.013 0.000 0.781 246 E HN 0.245 nan 8.360 nan 0.000 0.466 247 Q N 1.629 121.435 119.800 0.011 0.000 2.706 247 Q HA 0.245 4.585 4.340 -0.000 0.000 0.250 247 Q C -2.316 173.687 176.000 0.006 0.000 1.120 247 Q CA -1.595 54.214 55.803 0.010 0.000 0.972 247 Q CB 1.523 30.263 28.738 0.003 0.000 1.173 247 Q HN 0.109 nan 8.270 nan 0.000 0.522 248 P HA 0.151 nan 4.420 nan 0.000 0.276 248 P C -0.383 176.929 177.300 0.020 0.000 1.261 248 P CA -0.267 62.847 63.100 0.023 0.000 0.800 248 P CB 0.959 32.689 31.700 0.050 0.000 1.066 249 T N 0.426 114.989 114.554 0.016 0.000 2.767 249 T HA 0.503 4.853 4.350 -0.000 0.000 0.284 249 T C 0.063 174.778 174.700 0.024 0.000 0.973 249 T CA -0.276 61.829 62.100 0.008 0.000 0.996 249 T CB 0.662 69.525 68.868 -0.008 0.000 0.927 249 T HN 0.446 nan 8.240 nan 0.000 0.456 250 A N 1.968 124.796 122.820 0.013 0.000 2.444 250 A HA 0.298 4.618 4.320 -0.000 0.000 0.287 250 A C 1.196 178.772 177.584 -0.013 0.000 1.195 250 A CA -0.586 51.459 52.037 0.013 0.000 0.858 250 A CB -0.661 18.341 19.000 0.003 0.000 1.117 250 A HN 1.087 nan 8.150 nan 0.000 0.521 251 C N 2.039 121.340 119.300 0.001 0.000 2.912 251 C HA 0.417 4.877 4.460 -0.000 0.000 0.274 251 C C 0.743 175.708 174.990 -0.041 0.000 1.248 251 C CA 0.108 59.126 59.018 -0.000 0.000 1.694 251 C CB -1.665 26.096 27.740 0.035 0.000 2.024 251 C HN 0.792 nan 8.230 nan 0.000 0.605 252 M N -0.041 119.486 119.600 -0.121 0.000 2.569 252 M HA 0.408 4.888 4.480 -0.000 0.000 0.279 252 M C -0.831 175.188 176.300 -0.469 0.000 1.253 252 M CA 0.086 55.175 55.300 -0.351 0.000 0.867 252 M CB 2.318 34.651 32.600 -0.445 0.000 1.727 252 M HN 0.081 nan 8.290 nan 0.000 0.467 253 S N 0.621 115.893 115.700 -0.713 0.000 2.569 253 S HA 0.874 5.344 4.470 -0.000 0.000 0.280 253 S C -1.465 172.608 174.600 -0.878 0.000 1.111 253 S CA -0.748 57.111 58.200 -0.569 0.000 0.887 253 S CB 1.394 64.475 63.200 -0.199 0.000 1.095 253 S HN 0.514 nan 8.310 nan 0.000 0.476 254 F N 1.691 121.684 119.950 0.072 0.000 2.513 254 F HA 0.480 5.007 4.527 -0.000 0.000 0.358 254 F C 0.091 176.001 175.800 0.184 0.000 1.118 254 F CA -0.808 57.261 58.000 0.116 0.000 1.037 254 F CB 1.299 40.375 39.000 0.127 0.000 1.276 254 F HN 0.504 nan 8.300 nan 0.000 0.446 255 N N 2.021 120.867 118.700 0.243 0.000 2.405 255 N HA 0.243 4.983 4.740 -0.000 0.000 0.299 255 N C -1.713 173.852 175.510 0.091 0.000 1.075 255 N CA -0.614 52.551 53.050 0.192 0.000 0.884 255 N CB 2.611 41.221 38.487 0.206 0.000 1.194 255 N HN 0.502 nan 8.380 nan 0.000 0.491 256 Y N 1.027 121.298 120.300 -0.049 0.000 2.328 256 Y HA 0.287 4.837 4.550 -0.000 0.000 0.336 256 Y C 0.163 176.015 175.900 -0.080 0.000 0.960 256 Y CA -0.773 57.267 58.100 -0.101 0.000 1.134 256 Y CB 0.583 39.095 38.460 0.087 0.000 1.166 256 Y HN 0.594 nan 8.280 nan 0.000 0.464 257 H N 4.372 123.306 119.070 -0.227 0.000 2.586 257 H HA 0.418 4.974 4.556 -0.000 0.000 0.273 257 H C 0.537 175.538 175.328 -0.544 0.000 0.997 257 H CA 0.084 55.982 56.048 -0.249 0.000 1.177 257 H CB 0.354 30.203 29.762 0.145 0.000 1.471 257 H HN 0.632 nan 8.280 nan 0.000 0.538 258 R N 0.490 120.300 120.500 -1.149 0.000 3.938 258 R HA -0.182 4.158 4.340 -0.000 0.000 0.421 258 R C 0.764 176.671 176.300 -0.654 0.000 0.241 258 R CA 1.187 56.807 56.100 -0.800 0.000 1.341 258 R CB -0.866 29.185 30.300 -0.414 0.000 1.049 258 R HN 0.469 nan 8.270 nan 0.000 0.540 259 E N 2.061 121.801 120.200 -0.766 0.000 2.437 259 E HA -0.058 4.292 4.350 -0.000 0.000 0.189 259 E C 1.224 177.675 176.600 -0.249 0.000 1.054 259 E CA 1.094 57.165 56.400 -0.549 0.000 0.874 259 E CB -0.258 29.167 29.700 -0.459 0.000 1.011 259 E HN 0.677 nan 8.360 nan 0.000 0.474 260 H N 1.009 119.879 119.070 -0.333 0.000 2.265 260 H HA -0.196 4.360 4.556 -0.000 0.000 0.293 260 H C 0.931 176.004 175.328 -0.425 0.000 1.089 260 H CA 2.769 58.572 56.048 -0.409 0.000 1.244 260 H CB -0.357 29.076 29.762 -0.548 0.000 1.355 260 H HN 0.189 nan 8.280 nan 0.000 0.485 261 F N -0.202 119.559 119.950 -0.315 0.000 2.206 261 F HA 0.099 4.626 4.527 -0.000 0.000 0.298 261 F C 2.854 178.619 175.800 -0.058 0.000 1.090 261 F CA 1.017 58.849 58.000 -0.280 0.000 1.323 261 F CB -0.809 37.840 39.000 -0.584 0.000 1.028 261 F HN 0.345 nan 8.300 nan 0.000 0.492 262 G N -0.708 108.150 108.800 0.097 0.000 2.418 262 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 262 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 262 G C 1.738 176.660 174.900 0.038 0.000 1.158 262 G CA 1.567 46.734 45.100 0.113 0.000 0.771 262 G HN 0.290 nan 8.290 nan 0.000 0.545 263 T N 0.772 115.280 114.554 -0.077 0.000 2.770 263 T HA -0.073 4.277 4.350 -0.000 0.000 0.263 263 T C 2.694 177.276 174.700 -0.196 0.000 1.039 263 T CA 1.702 63.731 62.100 -0.119 0.000 1.142 263 T CB -0.523 68.257 68.868 -0.147 0.000 0.868 263 T HN 0.269 nan 8.240 nan 0.000 0.435 264 T N 0.514 114.856 114.554 -0.354 0.000 2.665 264 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 264 T C 1.289 175.584 174.700 -0.674 0.000 1.035 264 T CA 1.386 63.121 62.100 -0.608 0.000 1.151 264 T CB -0.375 67.984 68.868 -0.849 0.000 0.862 264 T HN 0.592 nan 8.240 nan 0.000 0.438 265 W N 0.472 121.758 121.300 -0.022 0.000 3.278 265 W HA 0.462 5.122 4.660 -0.000 0.000 0.308 265 W C 1.451 177.986 176.519 0.026 0.000 1.253 265 W CA -0.161 57.199 57.345 0.025 0.000 1.759 265 W CB -0.017 29.491 29.460 0.080 0.000 1.093 265 W HN 0.357 nan 8.180 nan 0.000 0.648 266 G N 1.828 110.704 108.800 0.128 0.000 2.272 266 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.280 266 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.280 266 G C -0.153 174.831 174.900 0.140 0.000 1.067 266 G CA -0.374 44.787 45.100 0.102 0.000 0.902 266 G HN 0.247 nan 8.290 nan 0.000 0.500 267 I N 0.396 121.069 120.570 0.171 0.000 2.379 267 I HA 0.207 4.377 4.170 -0.000 0.000 0.290 267 I C 0.829 177.029 176.117 0.138 0.000 1.063 267 I CA 0.005 61.409 61.300 0.173 0.000 1.351 267 I CB 0.922 39.052 38.000 0.217 0.000 1.410 267 I HN 0.153 nan 8.210 nan 0.000 0.505 268 Q N 5.449 125.320 119.800 0.120 0.000 2.278 268 Q HA 0.187 4.527 4.340 -0.000 0.000 0.257 268 Q C -0.564 175.501 176.000 0.108 0.000 0.928 268 Q CA -0.844 55.021 55.803 0.104 0.000 0.932 268 Q CB 2.049 30.837 28.738 0.083 0.000 1.221 268 Q HN 0.647 nan 8.270 nan 0.000 0.434 269 D N 0.879 121.346 120.400 0.111 0.000 2.414 269 D HA 0.098 4.738 4.640 -0.000 0.000 0.259 269 D C 0.752 177.100 176.300 0.080 0.000 1.269 269 D CA -0.163 53.900 54.000 0.105 0.000 1.028 269 D CB 0.483 41.352 40.800 0.115 0.000 1.093 269 D HN 0.449 nan 8.370 nan 0.000 0.545 270 A N -0.246 122.616 122.820 0.069 0.000 2.070 270 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 270 A C 1.370 178.983 177.584 0.049 0.000 1.159 270 A CA 1.025 53.095 52.037 0.055 0.000 0.656 270 A CB -0.685 18.343 19.000 0.047 0.000 0.800 270 A HN 0.547 nan 8.150 nan 0.000 0.453 271 N N -0.826 117.906 118.700 0.052 0.000 2.270 271 N HA 0.197 4.937 4.740 -0.000 0.000 0.198 271 N C 1.063 176.602 175.510 0.048 0.000 1.117 271 N CA 0.866 53.943 53.050 0.045 0.000 0.845 271 N CB 0.444 38.956 38.487 0.043 0.000 0.980 271 N HN 0.583 nan 8.380 nan 0.000 0.486 272 G N 0.722 109.555 108.800 0.055 0.000 2.148 272 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.254 272 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.254 272 G C -0.058 174.879 174.900 0.062 0.000 0.981 272 G CA 0.048 45.181 45.100 0.055 0.000 0.670 272 G HN 0.381 nan 8.290 nan 0.000 0.528 273 E N 0.696 120.940 120.200 0.074 0.000 2.283 273 E HA 0.367 4.717 4.350 -0.000 0.000 0.267 273 E C -2.447 174.220 176.600 0.110 0.000 1.045 273 E CA -2.025 54.428 56.400 0.087 0.000 0.884 273 E CB 1.101 30.856 29.700 0.092 0.000 1.106 273 E HN 0.076 nan 8.360 nan 0.000 0.408 274 P HA -0.008 nan 4.420 nan 0.000 0.267 274 P C -0.976 176.435 177.300 0.185 0.000 1.209 274 P CA 0.156 63.325 63.100 0.115 0.000 0.763 274 P CB 0.476 32.218 31.700 0.070 0.000 0.816 275 A N 4.288 127.216 122.820 0.180 0.000 2.483 275 A HA 0.123 4.443 4.320 -0.000 0.000 0.238 275 A C 0.139 177.882 177.584 0.266 0.000 1.070 275 A CA 0.115 52.296 52.037 0.239 0.000 0.770 275 A CB -0.270 18.857 19.000 0.212 0.000 1.008 275 A HN 0.582 nan 8.150 nan 0.000 0.497 276 H N -0.028 119.149 119.070 0.177 0.000 2.502 276 H HA 0.568 5.124 4.556 -0.000 0.000 0.338 276 H C 0.117 175.597 175.328 0.253 0.000 1.155 276 H CA 0.453 56.634 56.048 0.222 0.000 1.237 276 H CB 1.775 31.709 29.762 0.287 0.000 1.534 276 H HN 0.838 nan 8.280 nan 0.000 0.523 277 T N -0.230 114.546 114.554 0.371 0.000 2.903 277 T HA 0.653 5.003 4.350 -0.000 0.000 0.299 277 T C -0.118 174.767 174.700 0.309 0.000 1.093 277 T CA -0.928 61.411 62.100 0.399 0.000 1.002 277 T CB 2.243 71.404 68.868 0.487 0.000 1.127 277 T HN 0.744 nan 8.240 nan 0.000 0.488 278 G N -0.348 108.575 108.800 0.206 0.000 2.690 278 G HA2 0.688 4.648 3.960 -0.000 0.000 0.291 278 G HA3 0.688 4.648 3.960 -0.000 0.000 0.291 278 G C -0.776 174.247 174.900 0.206 0.000 1.403 278 G CA -0.449 44.669 45.100 0.029 0.000 0.864 278 G HN 1.699 nan 8.290 nan 0.000 0.480 279 C N -1.009 118.445 119.300 0.258 0.000 2.985 279 C HA 0.822 5.281 4.460 -0.000 0.000 0.314 279 C C -0.673 174.464 174.990 0.244 0.000 1.215 279 C CA -1.079 58.137 59.018 0.330 0.000 1.414 279 C CB 1.036 28.957 27.740 0.301 0.000 1.842 279 C HN 1.029 nan 8.230 nan 0.000 0.477 280 V N 3.065 123.061 119.914 0.137 0.000 2.334 280 V HA 0.775 4.895 4.120 -0.000 0.000 0.281 280 V C 0.330 176.135 176.094 -0.482 0.000 1.016 280 V CA 0.438 62.600 62.300 -0.231 0.000 0.832 280 V CB 0.799 32.440 31.823 -0.303 0.000 0.999 280 V HN 1.618 nan 8.190 nan 0.000 0.439 281 A N 7.059 129.530 122.820 -0.581 0.000 2.318 281 A HA 0.870 5.190 4.320 -0.000 0.000 0.324 281 A C -1.043 176.170 177.584 -0.619 0.000 1.170 281 A CA -0.462 51.307 52.037 -0.447 0.000 0.810 281 A CB 0.716 19.599 19.000 -0.194 0.000 1.198 281 A HN 0.787 nan 8.150 nan 0.000 0.484 282 F N 1.479 121.332 119.950 -0.162 0.000 2.426 282 F HA 0.504 5.031 4.527 -0.000 0.000 0.348 282 F C 1.148 176.923 175.800 -0.042 0.000 1.124 282 F CA -0.493 57.435 58.000 -0.119 0.000 1.008 282 F CB 2.089 41.014 39.000 -0.126 0.000 1.139 282 F HN 0.646 nan 8.300 nan 0.000 0.452 283 G N 4.724 113.597 108.800 0.122 0.000 2.621 283 G HA2 0.205 4.165 3.960 -0.000 0.000 0.306 283 G HA3 0.205 4.165 3.960 -0.000 0.000 0.306 283 G C 0.986 175.982 174.900 0.161 0.000 0.893 283 G CA -0.450 44.732 45.100 0.137 0.000 1.486 283 G HN 0.519 nan 8.290 nan 0.000 0.477 284 M N 1.277 120.985 119.600 0.181 0.000 2.106 284 M HA -0.088 4.392 4.480 -0.000 0.000 0.259 284 M C 1.782 178.182 176.300 0.166 0.000 1.068 284 M CA 1.290 56.675 55.300 0.142 0.000 1.100 284 M CB -0.611 32.057 32.600 0.112 0.000 1.351 284 M HN 0.417 nan 8.290 nan 0.000 0.404 285 D N -0.634 119.919 120.400 0.255 0.000 2.149 285 D HA -0.081 4.559 4.640 -0.000 0.000 0.201 285 D C 2.238 178.727 176.300 0.314 0.000 0.972 285 D CA 0.848 55.069 54.000 0.369 0.000 0.835 285 D CB -0.049 41.018 40.800 0.445 0.000 0.966 285 D HN 0.389 nan 8.370 nan 0.000 0.476 286 R N 0.282 120.897 120.500 0.191 0.000 2.092 286 R HA 0.019 4.359 4.340 -0.000 0.000 0.231 286 R C 2.559 178.941 176.300 0.136 0.000 1.119 286 R CA 0.433 56.616 56.100 0.137 0.000 0.970 286 R CB -0.129 30.201 30.300 0.051 0.000 0.864 286 R HN 0.165 nan 8.270 nan 0.000 0.440 287 L N -0.127 121.167 121.223 0.119 0.000 2.056 287 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 287 L C 2.617 179.536 176.870 0.081 0.000 1.078 287 L CA 1.165 56.057 54.840 0.087 0.000 0.749 287 L CB -0.495 41.610 42.059 0.076 0.000 0.901 287 L HN 0.241 nan 8.230 nan 0.000 0.433 288 A N -0.386 122.494 122.820 0.099 0.000 1.873 288 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 288 A C 2.320 180.088 177.584 0.306 0.000 1.186 288 A CA 1.674 53.756 52.037 0.075 0.000 0.616 288 A CB -0.825 18.090 19.000 -0.142 0.000 0.823 288 A HN 0.171 nan 8.150 nan 0.000 0.442 289 V N -0.055 120.107 119.914 0.413 0.000 2.407 289 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 289 V C 3.049 179.327 176.094 0.306 0.000 1.055 289 V CA 1.897 64.466 62.300 0.447 0.000 1.049 289 V CB -1.183 30.875 31.823 0.391 0.000 0.662 289 V HN 0.621 nan 8.190 nan 0.000 0.455 290 A N -0.584 122.348 122.820 0.188 0.000 1.902 290 A HA -0.228 4.091 4.320 -0.000 0.000 0.217 290 A C 2.230 179.845 177.584 0.051 0.000 1.181 290 A CA 2.007 54.117 52.037 0.121 0.000 0.623 290 A CB -0.454 18.590 19.000 0.074 0.000 0.818 290 A HN 0.400 nan 8.150 nan 0.000 0.443 291 M N -1.422 118.166 119.600 -0.018 0.000 2.086 291 M HA -0.075 4.405 4.480 -0.000 0.000 0.261 291 M C 2.013 178.173 176.300 -0.233 0.000 1.067 291 M CA 1.428 56.593 55.300 -0.224 0.000 1.116 291 M CB -1.540 30.896 32.600 -0.274 0.000 1.348 291 M HN 0.450 nan 8.290 nan 0.000 0.407 292 F N -0.850 119.198 119.950 0.163 0.000 2.186 292 F HA -0.175 4.352 4.527 -0.000 0.000 0.299 292 F C 2.639 178.520 175.800 0.135 0.000 1.090 292 F CA 1.632 59.774 58.000 0.238 0.000 1.307 292 F CB -1.146 37.997 39.000 0.238 0.000 1.019 292 F HN 0.325 nan 8.300 nan 0.000 0.489 293 H N -0.365 118.821 119.070 0.193 0.000 2.357 293 H HA -0.099 4.457 4.556 -0.000 0.000 0.301 293 H C 2.052 177.373 175.328 -0.011 0.000 1.082 293 H CA 2.301 58.413 56.048 0.107 0.000 1.342 293 H CB -0.323 29.489 29.762 0.082 0.000 1.389 293 H HN 0.071 nan 8.280 nan 0.000 0.511 294 T N -0.112 114.307 114.554 -0.225 0.000 2.732 294 T HA -0.096 4.254 4.350 -0.000 0.000 0.261 294 T C 1.242 175.597 174.700 -0.575 0.000 1.040 294 T CA 1.542 63.344 62.100 -0.495 0.000 1.145 294 T CB -0.156 68.309 68.868 -0.671 0.000 0.866 294 T HN 0.581 nan 8.240 nan 0.000 0.427 295 H N 0.254 119.111 119.070 -0.355 0.000 2.622 295 H HA 0.441 4.997 4.556 -0.000 0.000 0.269 295 H C 1.454 176.750 175.328 -0.054 0.000 0.977 295 H CA 0.546 56.318 56.048 -0.459 0.000 1.179 295 H CB 0.104 29.057 29.762 -1.349 0.000 1.458 295 H HN 0.524 nan 8.280 nan 0.000 0.531 296 G N 0.840 109.778 108.800 0.230 0.000 2.756 296 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.678 296 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.678 296 G C 0.967 176.279 174.900 0.686 0.000 1.349 296 G CA 0.061 45.396 45.100 0.392 0.000 0.847 296 G HN 0.293 nan 8.290 nan 0.000 0.548 297 T N -2.685 112.150 114.554 0.468 0.000 3.148 297 T HA 0.245 4.595 4.350 -0.000 0.000 0.253 297 T C 0.636 175.488 174.700 0.253 0.000 1.134 297 T CA 1.350 63.689 62.100 0.399 0.000 1.051 297 T CB 0.254 69.175 68.868 0.088 0.000 0.959 297 T HN 0.701 nan 8.240 nan 0.000 0.525 298 D N 1.085 121.627 120.400 0.237 0.000 2.428 298 D HA 0.264 4.904 4.640 -0.000 0.000 0.221 298 D C 1.178 177.454 176.300 -0.041 0.000 1.123 298 D CA -0.703 53.350 54.000 0.088 0.000 0.869 298 D CB 0.499 41.362 40.800 0.104 0.000 1.032 298 D HN 0.170 nan 8.370 nan 0.000 0.506 299 L N 2.175 123.198 121.223 -0.332 0.000 2.131 299 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 299 L C 2.117 178.791 176.870 -0.328 0.000 1.092 299 L CA 0.658 55.048 54.840 -0.750 0.000 0.759 299 L CB -0.368 41.282 42.059 -0.680 0.000 0.903 299 L HN 0.302 nan 8.230 nan 0.000 0.435 300 S N 0.163 115.783 115.700 -0.134 0.000 2.419 300 S HA -0.087 4.383 4.470 -0.000 0.000 0.233 300 S C 1.864 176.485 174.600 0.036 0.000 1.016 300 S CA 1.139 59.314 58.200 -0.041 0.000 0.974 300 S CB -0.132 63.053 63.200 -0.024 0.000 0.786 300 S HN 0.509 nan 8.310 nan 0.000 0.492 301 A N -0.332 122.547 122.820 0.100 0.000 2.308 301 A HA 0.236 4.556 4.320 -0.000 0.000 0.217 301 A C -0.036 177.715 177.584 0.279 0.000 1.216 301 A CA -0.482 51.654 52.037 0.164 0.000 0.864 301 A CB -0.147 18.950 19.000 0.162 0.000 0.902 301 A HN 0.394 nan 8.150 nan 0.000 0.499 302 W N 0.909 122.190 121.300 -0.031 0.000 2.150 302 W HA 0.410 5.070 4.660 -0.000 0.000 0.341 302 W C -2.384 174.059 176.519 -0.126 0.000 1.276 302 W CA -2.131 55.148 57.345 -0.110 0.000 1.238 302 W CB -0.291 29.062 29.460 -0.178 0.000 1.128 302 W HN 0.040 nan 8.180 nan 0.000 0.581 303 P HA 0.031 nan 4.420 nan 0.000 0.266 303 P C 0.413 177.715 177.300 0.003 0.000 1.195 303 P CA 0.474 63.561 63.100 -0.022 0.000 0.768 303 P CB 0.546 32.201 31.700 -0.075 0.000 0.838 304 A N 4.569 127.398 122.820 0.015 0.000 1.917 304 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 304 A C 1.764 179.354 177.584 0.010 0.000 1.182 304 A CA 1.898 53.945 52.037 0.016 0.000 0.633 304 A CB -0.967 18.041 19.000 0.013 0.000 0.819 304 A HN 0.651 nan 8.150 nan 0.000 0.448 305 K N -0.491 119.910 120.400 0.002 0.000 2.026 305 K HA -0.047 4.273 4.320 -0.000 0.000 0.208 305 K C 1.774 178.375 176.600 0.001 0.000 1.048 305 K CA 1.465 57.754 56.287 0.003 0.000 0.929 305 K CB -0.721 31.782 32.500 0.004 0.000 0.713 305 K HN 0.251 nan 8.250 nan 0.000 0.439 306 V N 2.128 122.026 119.914 -0.027 0.000 2.295 306 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 306 V C 2.449 178.568 176.094 0.041 0.000 1.049 306 V CA 1.725 64.000 62.300 -0.041 0.000 1.024 306 V CB -0.605 31.079 31.823 -0.233 0.000 0.648 306 V HN 0.306 nan 8.190 nan 0.000 0.447 307 R N -0.053 120.484 120.500 0.061 0.000 2.096 307 R HA -0.201 4.139 4.340 -0.000 0.000 0.235 307 R C 2.124 178.441 176.300 0.029 0.000 1.127 307 R CA 1.865 58.002 56.100 0.063 0.000 0.968 307 R CB -0.491 29.836 30.300 0.044 0.000 0.861 307 R HN 0.590 nan 8.270 nan 0.000 0.440 308 D N 1.101 121.513 120.400 0.021 0.000 2.084 308 D HA -0.140 4.500 4.640 -0.000 0.000 0.196 308 D C 1.866 178.177 176.300 0.019 0.000 0.985 308 D CA 1.307 55.315 54.000 0.014 0.000 0.826 308 D CB -0.023 40.784 40.800 0.011 0.000 0.978 308 D HN 0.278 nan 8.370 nan 0.000 0.456 309 I N -1.476 119.111 120.570 0.027 0.000 2.361 309 I HA -0.131 4.039 4.170 -0.000 0.000 0.251 309 I C 1.866 178.007 176.117 0.040 0.000 1.133 309 I CA 1.279 62.602 61.300 0.038 0.000 1.413 309 I CB -0.415 37.615 38.000 0.050 0.000 1.073 309 I HN -0.008 nan 8.210 nan 0.000 0.424 310 L N 1.484 122.730 121.223 0.039 0.000 2.591 310 L HA 0.333 4.672 4.340 -0.000 0.000 0.228 310 L C 1.503 178.379 176.870 0.010 0.000 1.133 310 L CA 0.488 55.348 54.840 0.033 0.000 0.880 310 L CB -0.606 41.488 42.059 0.059 0.000 1.033 310 L HN 0.615 nan 8.230 nan 0.000 0.450 311 G N 1.131 109.935 108.800 0.007 0.000 2.272 311 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.280 311 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.280 311 G C -0.019 174.870 174.900 -0.019 0.000 1.067 311 G CA 0.105 45.202 45.100 -0.005 0.000 0.902 311 G HN 0.226 nan 8.290 nan 0.000 0.500 312 L N 0.000 121.209 121.223 -0.024 0.000 2.949 312 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 312 L CA 0.000 54.810 54.840 -0.049 0.000 0.813 312 L CB 0.000 42.010 42.059 -0.082 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502