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 3nca_1_B DATA FIRST_RESID 0 DATA SEQUENCE VPRGSQILCV GLVVLDVISL VDKYPKEDSE IRCLSQRWQR GGNASNSCTV DATA SEQUENCE LSLLGAPCAF MGSMAPGHVA DFLVADFRRR GVDVSQVAWQ SKGDTPSSCC DATA SEQUENCE IINNSNGNRT IVLHDTSLPD VSATDFEKVD LTQFKWIHIE GRNASEQVKM DATA SEQUENCE LQRIDAHNTR QPPEQKIRVS VEVEKPREEL FQLFGYGDVV FVSKDVAKHL DATA SEQUENCE GFQSAEEALR GLYGRVRKGA VLVCAWAEEG ADALGPDGKL LHSDAFPPPR DATA SEQUENCE VVDTLGAGDT FNASVIFSLS QGRSVQEALR FGCQVAGKKC GLQGFDGIV 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 0 V HA 0.000 nan 4.120 nan 0.000 0.244 0 V C 0.000 176.051 176.094 -0.072 0.000 1.182 0 V CA 0.000 62.261 62.300 -0.065 0.000 1.235 0 V CB 0.000 31.759 31.823 -0.107 0.000 1.184 1 P HA 0.229 nan 4.420 nan 0.000 0.267 1 P C 0.016 177.280 177.300 -0.060 0.000 1.200 1 P CA -0.309 62.766 63.100 -0.043 0.000 0.772 1 P CB 0.478 32.164 31.700 -0.023 0.000 0.855 2 R N 1.796 122.266 120.500 -0.050 0.000 2.585 2 R HA 0.225 4.564 4.340 -0.001 0.000 0.275 2 R C 0.909 177.190 176.300 -0.032 0.000 1.018 2 R CA 1.002 57.071 56.100 -0.052 0.000 1.072 2 R CB -0.587 29.697 30.300 -0.026 0.000 0.953 2 R HN 0.817 nan 8.270 nan 0.000 0.419 3 G N 2.696 111.473 108.800 -0.038 0.000 2.305 3 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.287 3 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.287 3 G C 0.494 175.415 174.900 0.035 0.000 1.036 3 G CA 0.753 45.862 45.100 0.015 0.000 0.887 3 G HN 0.775 nan 8.290 nan 0.000 0.505 4 S N -2.050 113.656 115.700 0.010 0.000 2.499 4 S HA 0.285 4.755 4.470 -0.001 0.000 0.225 4 S C 0.824 175.475 174.600 0.084 0.000 1.050 4 S CA 0.460 58.681 58.200 0.036 0.000 0.928 4 S CB 0.346 63.550 63.200 0.007 0.000 0.803 4 S HN 0.604 nan 8.310 nan 0.000 0.506 5 Q N 0.615 120.479 119.800 0.106 0.000 2.222 5 Q HA 0.580 4.920 4.340 -0.001 0.000 0.252 5 Q C -0.994 175.222 176.000 0.361 0.000 0.926 5 Q CA -0.448 55.486 55.803 0.218 0.000 0.899 5 Q CB 1.833 30.725 28.738 0.256 0.000 1.250 5 Q HN 0.402 nan 8.270 nan 0.000 0.441 6 I N 2.449 123.193 120.570 0.290 0.000 2.359 6 I HA 0.235 4.404 4.170 -0.001 0.000 0.294 6 I C -0.690 175.553 176.117 0.211 0.000 0.987 6 I CA -0.806 60.659 61.300 0.275 0.000 1.225 6 I CB 1.013 39.099 38.000 0.143 0.000 1.366 6 I HN 0.311 nan 8.210 nan 0.000 0.466 7 L N 7.420 128.703 121.223 0.101 0.000 2.317 7 L HA 0.577 4.916 4.340 -0.001 0.000 0.281 7 L C -1.006 175.867 176.870 0.004 0.000 1.024 7 L CA -0.003 54.766 54.840 -0.119 0.000 0.810 7 L CB 1.377 42.999 42.059 -0.728 0.000 1.240 7 L HN 0.650 nan 8.230 nan 0.000 0.427 8 C N 4.301 123.608 119.300 0.011 0.000 2.396 8 C HA 0.710 5.170 4.460 -0.001 0.000 0.321 8 C C -0.395 174.548 174.990 -0.079 0.000 1.233 8 C CA -1.010 58.059 59.018 0.085 0.000 1.440 8 C CB 1.238 29.102 27.740 0.206 0.000 2.110 8 C HN 0.571 nan 8.230 nan 0.000 0.473 9 V N 3.754 123.589 119.914 -0.133 0.000 2.417 9 V HA 0.965 5.084 4.120 -0.001 0.000 0.291 9 V C 0.632 176.619 176.094 -0.179 0.000 1.024 9 V CA 0.564 62.706 62.300 -0.263 0.000 0.861 9 V CB 0.893 32.556 31.823 -0.267 0.000 0.985 9 V HN 1.264 nan 8.190 nan 0.000 0.436 10 G N 3.578 112.266 108.800 -0.187 0.000 2.441 10 G HA2 0.378 4.338 3.960 -0.001 0.000 0.225 10 G HA3 0.378 4.338 3.960 -0.001 0.000 0.225 10 G C -1.920 173.043 174.900 0.106 0.000 1.200 10 G CA -0.712 44.378 45.100 -0.017 0.000 0.947 10 G HN 0.644 nan 8.290 nan 0.000 0.484 11 L N 0.795 122.127 121.223 0.180 0.000 2.289 11 L HA 0.837 5.176 4.340 -0.001 0.000 0.285 11 L C -0.183 176.832 176.870 0.241 0.000 1.049 11 L CA -0.777 54.161 54.840 0.163 0.000 0.804 11 L CB 1.548 43.645 42.059 0.064 0.000 1.195 11 L HN 0.676 nan 8.230 nan 0.000 0.428 12 V N 6.297 126.336 119.914 0.208 0.000 2.628 12 V HA 0.822 4.941 4.120 -0.001 0.000 0.306 12 V C -1.182 174.888 176.094 -0.039 0.000 1.045 12 V CA -0.265 62.047 62.300 0.019 0.000 0.905 12 V CB 2.107 33.878 31.823 -0.087 0.000 0.997 12 V HN 0.745 nan 8.190 nan 0.000 0.436 13 V N 7.125 126.997 119.914 -0.070 0.000 3.012 13 V HA 0.626 4.746 4.120 -0.001 0.000 0.307 13 V C -1.468 174.597 176.094 -0.048 0.000 1.166 13 V CA -0.812 61.442 62.300 -0.077 0.000 0.974 13 V CB 2.155 33.928 31.823 -0.084 0.000 1.040 13 V HN 1.056 nan 8.190 nan 0.000 0.428 14 L N 4.886 126.074 121.223 -0.057 0.000 2.260 14 L HA 0.661 5.001 4.340 -0.001 0.000 0.289 14 L C -0.697 176.082 176.870 -0.151 0.000 1.057 14 L CA 0.447 55.235 54.840 -0.088 0.000 0.811 14 L CB 0.919 42.880 42.059 -0.163 0.000 1.184 14 L HN 0.650 nan 8.230 nan 0.000 0.429 15 D N 4.974 125.305 120.400 -0.116 0.000 2.280 15 D HA 0.290 4.930 4.640 -0.001 0.000 0.236 15 D C -0.587 175.594 176.300 -0.199 0.000 1.082 15 D CA -0.036 53.891 54.000 -0.121 0.000 0.834 15 D CB 2.075 42.847 40.800 -0.046 0.000 1.100 15 D HN 0.307 nan 8.370 nan 0.000 0.486 16 V N 4.080 123.830 119.914 -0.274 0.000 2.383 16 V HA 0.369 4.488 4.120 -0.001 0.000 0.275 16 V C 0.426 176.449 176.094 -0.118 0.000 1.036 16 V CA -0.558 61.557 62.300 -0.308 0.000 0.889 16 V CB 1.057 32.603 31.823 -0.462 0.000 0.985 16 V HN 0.371 nan 8.190 nan 0.000 0.459 17 I N 4.095 124.645 120.570 -0.033 0.000 2.410 17 I HA 0.431 4.600 4.170 -0.001 0.000 0.286 17 I C -0.110 176.023 176.117 0.027 0.000 1.009 17 I CA -0.042 61.258 61.300 -0.001 0.000 1.111 17 I CB 1.827 39.831 38.000 0.008 0.000 1.262 17 I HN 0.487 nan 8.210 nan 0.000 0.443 18 S N 6.365 122.078 115.700 0.021 0.000 2.482 18 S HA 0.599 5.068 4.470 -0.001 0.000 0.303 18 S C -0.695 173.923 174.600 0.030 0.000 1.091 18 S CA -0.515 57.704 58.200 0.031 0.000 1.057 18 S CB 2.073 65.289 63.200 0.026 0.000 1.031 18 S HN 0.411 nan 8.310 nan 0.000 0.485 19 L N 5.137 126.377 121.223 0.028 0.000 2.307 19 L HA 0.791 5.130 4.340 -0.001 0.000 0.284 19 L C -0.719 176.167 176.870 0.026 0.000 1.023 19 L CA -0.430 54.425 54.840 0.026 0.000 0.810 19 L CB 1.211 43.282 42.059 0.019 0.000 1.231 19 L HN 0.517 nan 8.230 nan 0.000 0.423 20 V N 1.022 120.956 119.914 0.034 0.000 2.962 20 V HA 0.604 4.723 4.120 -0.001 0.000 0.313 20 V C 0.346 176.460 176.094 0.033 0.000 1.099 20 V CA -0.665 61.654 62.300 0.032 0.000 0.971 20 V CB 1.601 33.447 31.823 0.038 0.000 1.028 20 V HN 0.716 nan 8.190 nan 0.000 0.430 21 D N 1.928 122.342 120.400 0.024 0.000 2.120 21 D HA -0.055 4.584 4.640 -0.001 0.000 0.191 21 D C 0.570 176.892 176.300 0.036 0.000 0.994 21 D CA 2.566 56.580 54.000 0.023 0.000 0.838 21 D CB -0.051 40.758 40.800 0.015 0.000 0.976 21 D HN 0.873 nan 8.370 nan 0.000 0.447 22 K N -1.375 119.050 120.400 0.041 0.000 2.385 22 K HA 0.346 4.665 4.320 -0.001 0.000 0.248 22 K C -1.029 175.633 176.600 0.102 0.000 0.955 22 K CA -1.023 55.305 56.287 0.067 0.000 0.816 22 K CB 0.923 33.452 32.500 0.048 0.000 1.250 22 K HN -0.112 nan 8.250 nan 0.000 0.434 23 Y N 2.598 122.895 120.300 -0.005 0.000 2.717 23 Y HA 0.105 4.655 4.550 -0.000 0.000 0.330 23 Y C -2.107 173.789 175.900 -0.006 0.000 1.217 23 Y CA -1.361 56.736 58.100 -0.006 0.000 1.506 23 Y CB 0.248 38.704 38.460 -0.007 0.000 1.268 23 Y HN 0.547 nan 8.280 nan 0.000 0.561 24 P HA 0.126 nan 4.420 nan 0.000 0.271 24 P C -1.195 175.877 177.300 -0.380 0.000 1.216 24 P CA -0.098 62.786 63.100 -0.359 0.000 0.771 24 P CB 0.509 31.993 31.700 -0.359 0.000 0.864 25 K N 1.857 122.151 120.400 -0.175 0.000 2.249 25 K HA 0.129 4.448 4.320 -0.001 0.000 0.280 25 K C 0.376 176.910 176.600 -0.110 0.000 1.033 25 K CA -0.558 55.664 56.287 -0.109 0.000 0.946 25 K CB 0.719 33.191 32.500 -0.046 0.000 1.005 25 K HN 0.485 nan 8.250 nan 0.000 0.469 26 E N 2.073 122.222 120.200 -0.083 0.000 2.608 26 E HA -0.226 4.124 4.350 -0.001 0.000 0.259 26 E C -0.422 176.147 176.600 -0.051 0.000 0.951 26 E CA 0.721 57.081 56.400 -0.066 0.000 0.945 26 E CB 0.180 29.859 29.700 -0.034 0.000 0.916 26 E HN 0.645 nan 8.360 nan 0.000 0.477 27 D N 1.511 121.880 120.400 -0.052 0.000 2.954 27 D HA -0.162 4.477 4.640 -0.001 0.000 0.200 27 D C -0.721 175.555 176.300 -0.041 0.000 1.022 27 D CA 1.250 55.227 54.000 -0.039 0.000 1.003 27 D CB -1.252 39.532 40.800 -0.027 0.000 1.073 27 D HN 0.412 nan 8.370 nan 0.000 0.438 28 S N -0.486 115.181 115.700 -0.055 0.000 2.672 28 S HA 0.617 5.087 4.470 -0.001 0.000 0.276 28 S C 0.030 174.599 174.600 -0.051 0.000 1.207 28 S CA -0.671 57.498 58.200 -0.052 0.000 1.002 28 S CB 2.320 65.484 63.200 -0.060 0.000 0.998 28 S HN 0.248 nan 8.310 nan 0.000 0.542 29 E N 0.758 120.934 120.200 -0.040 0.000 2.186 29 E HA 0.561 4.910 4.350 -0.001 0.000 0.255 29 E C -0.687 175.894 176.600 -0.031 0.000 0.881 29 E CA -0.662 55.718 56.400 -0.033 0.000 0.752 29 E CB 0.738 30.424 29.700 -0.024 0.000 1.176 29 E HN 0.731 nan 8.360 nan 0.000 0.421 30 I N -0.200 120.349 120.570 -0.035 0.000 3.206 30 I HA 0.642 4.811 4.170 -0.001 0.000 0.313 30 I C -0.718 175.388 176.117 -0.019 0.000 1.103 30 I CA -1.344 59.939 61.300 -0.029 0.000 0.985 30 I CB 2.051 40.028 38.000 -0.039 0.000 1.240 30 I HN 0.198 nan 8.210 nan 0.000 0.464 31 R N 1.591 122.083 120.500 -0.012 0.000 2.445 31 R HA 0.551 4.890 4.340 -0.001 0.000 0.308 31 R C -0.599 175.700 176.300 -0.001 0.000 0.961 31 R CA -0.711 55.386 56.100 -0.005 0.000 0.862 31 R CB 1.561 31.859 30.300 -0.003 0.000 1.144 31 R HN 0.941 nan 8.270 nan 0.000 0.447 32 C N 1.506 120.809 119.300 0.005 0.000 2.580 32 C HA 0.268 4.727 4.460 -0.001 0.000 0.371 32 C C 2.024 177.020 174.990 0.011 0.000 1.308 32 C CA -0.873 58.151 59.018 0.011 0.000 2.428 32 C CB -0.247 27.505 27.740 0.020 0.000 2.529 32 C HN 0.872 nan 8.230 nan 0.000 0.657 33 L N 1.487 122.718 121.223 0.013 0.000 2.044 33 L HA 0.071 4.410 4.340 -0.001 0.000 0.205 33 L C 1.496 178.373 176.870 0.012 0.000 1.075 33 L CA 1.774 56.620 54.840 0.011 0.000 0.747 33 L CB -0.631 41.435 42.059 0.011 0.000 0.903 33 L HN 1.006 nan 8.230 nan 0.000 0.435 34 S N -1.694 114.017 115.700 0.018 0.000 2.579 34 S HA 0.515 4.985 4.470 -0.001 0.000 0.272 34 S C -0.997 173.625 174.600 0.036 0.000 1.141 34 S CA -0.778 57.435 58.200 0.022 0.000 0.843 34 S CB 2.740 65.951 63.200 0.018 0.000 1.122 34 S HN 0.156 nan 8.310 nan 0.000 0.468 35 Q N 0.629 120.459 119.800 0.050 0.000 2.331 35 Q HA 0.578 4.918 4.340 -0.001 0.000 0.272 35 Q C -1.657 174.416 176.000 0.121 0.000 1.062 35 Q CA -0.629 55.227 55.803 0.088 0.000 0.806 35 Q CB 1.881 30.687 28.738 0.114 0.000 1.312 35 Q HN 0.814 nan 8.270 nan 0.000 0.431 36 R N 2.266 122.866 120.500 0.166 0.000 2.621 36 R HA 0.396 4.735 4.340 -0.001 0.000 0.284 36 R C -1.650 174.850 176.300 0.332 0.000 0.998 36 R CA -0.565 55.655 56.100 0.200 0.000 0.895 36 R CB 1.440 31.807 30.300 0.112 0.000 1.195 36 R HN 0.492 nan 8.270 nan 0.000 0.450 37 W N 2.642 123.917 121.300 -0.043 0.000 2.335 37 W HA 0.395 5.054 4.660 -0.002 0.000 0.307 37 W C -0.075 176.482 176.519 0.063 0.000 1.117 37 W CA -0.412 56.860 57.345 -0.121 0.000 1.228 37 W CB 1.135 30.359 29.460 -0.393 0.000 1.240 37 W HN 0.306 nan 8.180 nan 0.000 0.468 38 Q N 2.007 121.935 119.800 0.213 0.000 2.347 38 Q HA 0.368 4.707 4.340 -0.001 0.000 0.271 38 Q C -0.284 175.831 176.000 0.192 0.000 1.064 38 Q CA -1.302 54.632 55.803 0.219 0.000 0.800 38 Q CB 3.086 31.884 28.738 0.101 0.000 1.304 38 Q HN 0.378 nan 8.270 nan 0.000 0.438 39 R N 1.052 121.661 120.500 0.181 0.000 2.401 39 R HA 0.457 4.796 4.340 -0.001 0.000 0.299 39 R C -0.367 175.910 176.300 -0.038 0.000 1.064 39 R CA 0.311 56.418 56.100 0.012 0.000 1.000 39 R CB 0.294 30.458 30.300 -0.227 0.000 0.973 39 R HN 0.763 nan 8.270 nan 0.000 0.438 40 G N 1.173 109.941 108.800 -0.053 0.000 3.105 40 G HA2 0.684 4.644 3.960 -0.001 0.000 0.277 40 G HA3 0.684 4.644 3.960 -0.001 0.000 0.277 40 G C -0.652 174.228 174.900 -0.033 0.000 1.375 40 G CA -0.589 44.501 45.100 -0.016 0.000 0.962 40 G HN 0.934 nan 8.290 nan 0.000 0.541 41 G N -0.886 107.923 108.800 0.015 0.000 2.784 41 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.686 41 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.686 41 G C 0.225 175.164 174.900 0.066 0.000 1.156 41 G CA 0.235 45.359 45.100 0.040 0.000 0.757 41 G HN 0.692 nan 8.290 nan 0.000 0.642 42 N N 0.618 119.370 118.700 0.087 0.000 2.039 42 N HA -0.015 4.724 4.740 -0.001 0.000 0.193 42 N C 2.858 178.441 175.510 0.122 0.000 1.044 42 N CA 2.641 55.747 53.050 0.094 0.000 0.847 42 N CB -0.489 38.056 38.487 0.096 0.000 1.030 42 N HN 1.216 nan 8.380 nan 0.000 0.422 43 A N 0.004 122.938 122.820 0.190 0.000 1.972 43 A HA -0.125 4.194 4.320 -0.001 0.000 0.219 43 A C 2.387 180.147 177.584 0.293 0.000 1.169 43 A CA 1.905 54.104 52.037 0.270 0.000 0.635 43 A CB -0.890 18.296 19.000 0.311 0.000 0.810 43 A HN 0.328 nan 8.150 nan 0.000 0.446 44 S N 0.331 116.162 115.700 0.217 0.000 2.348 44 S HA -0.198 4.271 4.470 -0.001 0.000 0.221 44 S C 1.988 176.560 174.600 -0.047 0.000 1.033 44 S CA 1.660 59.877 58.200 0.029 0.000 1.010 44 S CB -0.540 62.553 63.200 -0.179 0.000 0.891 44 S HN 0.668 nan 8.310 nan 0.000 0.442 45 N N 1.460 120.127 118.700 -0.056 0.000 2.104 45 N HA -0.033 4.706 4.740 -0.001 0.000 0.190 45 N C 1.976 177.312 175.510 -0.289 0.000 1.024 45 N CA 1.518 54.465 53.050 -0.171 0.000 0.853 45 N CB -0.972 37.540 38.487 0.041 0.000 1.008 45 N HN 0.391 nan 8.380 nan 0.000 0.424 46 S N 0.520 116.140 115.700 -0.135 0.000 2.383 46 S HA -0.117 4.352 4.470 -0.001 0.000 0.229 46 S C 2.336 176.850 174.600 -0.144 0.000 1.030 46 S CA 0.799 58.903 58.200 -0.162 0.000 1.002 46 S CB -0.467 62.661 63.200 -0.120 0.000 0.829 46 S HN 0.434 nan 8.310 nan 0.000 0.467 47 C N 1.529 120.807 119.300 -0.036 0.000 2.413 47 C HA -0.105 4.354 4.460 -0.001 0.000 0.276 47 C C 3.001 177.937 174.990 -0.090 0.000 1.236 47 C CA 1.335 60.360 59.018 0.011 0.000 1.735 47 C CB -1.721 26.129 27.740 0.183 0.000 2.031 47 C HN 0.619 nan 8.230 nan 0.000 0.474 48 T N 0.855 115.293 114.554 -0.194 0.000 2.635 48 T HA -0.187 4.162 4.350 -0.001 0.000 0.267 48 T C 1.783 176.279 174.700 -0.340 0.000 1.040 48 T CA 1.964 63.888 62.100 -0.293 0.000 1.156 48 T CB -0.453 68.117 68.868 -0.496 0.000 0.863 48 T HN 0.376 nan 8.240 nan 0.000 0.430 49 V N 1.521 121.160 119.914 -0.458 0.000 2.295 49 V HA -0.144 3.975 4.120 -0.001 0.000 0.246 49 V C 2.546 178.472 176.094 -0.280 0.000 1.049 49 V CA 1.550 63.622 62.300 -0.379 0.000 1.024 49 V CB -0.807 30.795 31.823 -0.369 0.000 0.648 49 V HN 0.430 nan 8.190 nan 0.000 0.447 50 L N -0.187 120.894 121.223 -0.236 0.000 2.043 50 L HA -0.218 4.121 4.340 -0.001 0.000 0.212 50 L C 2.663 179.413 176.870 -0.201 0.000 1.075 50 L CA 1.859 56.571 54.840 -0.213 0.000 0.752 50 L CB -0.727 41.267 42.059 -0.109 0.000 0.891 50 L HN 0.296 nan 8.230 nan 0.000 0.432 51 S N -0.085 115.532 115.700 -0.138 0.000 2.356 51 S HA -0.124 4.345 4.470 -0.001 0.000 0.223 51 S C 1.937 176.459 174.600 -0.130 0.000 1.032 51 S CA 1.206 59.345 58.200 -0.101 0.000 1.005 51 S CB -0.279 62.885 63.200 -0.060 0.000 0.867 51 S HN 0.301 nan 8.310 nan 0.000 0.449 52 L N 0.898 122.028 121.223 -0.156 0.000 2.201 52 L HA -0.033 4.306 4.340 -0.001 0.000 0.212 52 L C 1.920 178.683 176.870 -0.180 0.000 1.105 52 L CA 0.818 55.577 54.840 -0.136 0.000 0.775 52 L CB -0.483 41.504 42.059 -0.119 0.000 0.913 52 L HN 0.294 nan 8.230 nan 0.000 0.440 53 L N -0.550 120.490 121.223 -0.306 0.000 2.395 53 L HA 0.046 4.386 4.340 -0.001 0.000 0.218 53 L C 1.485 178.067 176.870 -0.479 0.000 1.130 53 L CA 0.778 55.311 54.840 -0.511 0.000 0.826 53 L CB -0.312 41.160 42.059 -0.978 0.000 0.941 53 L HN 0.509 nan 8.230 nan 0.000 0.451 54 G N -0.457 108.184 108.800 -0.265 0.000 2.163 54 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.213 54 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.213 54 G C 0.196 175.109 174.900 0.020 0.000 0.991 54 G CA -0.171 44.878 45.100 -0.085 0.000 0.653 54 G HN 0.427 nan 8.290 nan 0.000 0.518 55 A N 1.091 123.904 122.820 -0.012 0.000 2.301 55 A HA 0.782 5.101 4.320 -0.001 0.000 0.298 55 A C -1.885 175.737 177.584 0.064 0.000 1.185 55 A CA -1.406 50.706 52.037 0.125 0.000 0.830 55 A CB 0.760 19.883 19.000 0.205 0.000 1.112 55 A HN 0.140 nan 8.150 nan 0.000 0.508 56 P HA 0.281 nan 4.420 nan 0.000 0.271 56 P C -0.355 177.004 177.300 0.098 0.000 1.233 56 P CA 0.072 63.215 63.100 0.071 0.000 0.764 56 P CB 0.059 31.799 31.700 0.067 0.000 0.825 57 C N 1.568 120.921 119.300 0.089 0.000 2.994 57 C HA 0.959 5.418 4.460 -0.001 0.000 0.304 57 C C -0.401 174.662 174.990 0.122 0.000 1.273 57 C CA -1.014 58.073 59.018 0.114 0.000 1.537 57 C CB 1.406 29.192 27.740 0.077 0.000 2.001 57 C HN 0.652 nan 8.230 nan 0.000 0.471 58 A N 1.062 123.972 122.820 0.149 0.000 2.454 58 A HA 0.882 5.201 4.320 -0.001 0.000 0.302 58 A C -1.373 176.266 177.584 0.092 0.000 1.079 58 A CA -0.366 51.749 52.037 0.130 0.000 0.731 58 A CB 1.359 20.506 19.000 0.244 0.000 1.299 58 A HN 1.521 nan 8.150 nan 0.000 0.413 59 F N 1.599 121.454 119.950 -0.158 0.000 2.495 59 F HA 0.740 5.266 4.527 -0.001 0.000 0.327 59 F C -0.401 175.278 175.800 -0.201 0.000 1.103 59 F CA -0.921 56.950 58.000 -0.214 0.000 0.949 59 F CB 1.699 40.412 39.000 -0.479 0.000 1.142 59 F HN 0.545 nan 8.300 nan 0.000 0.457 60 M N 6.044 125.034 119.600 -1.016 0.000 2.134 60 M HA 0.661 5.140 4.480 -0.001 0.000 0.310 60 M C -0.914 174.614 176.300 -1.287 0.000 0.966 60 M CA -0.210 54.545 55.300 -0.908 0.000 0.922 60 M CB 1.177 33.524 32.600 -0.422 0.000 1.537 60 M HN 0.877 nan 8.290 nan 0.000 0.424 61 G N 1.670 109.843 108.800 -1.046 0.000 2.608 61 G HA2 0.468 4.427 3.960 -0.001 0.000 0.291 61 G HA3 0.468 4.427 3.960 -0.001 0.000 0.291 61 G C -1.793 172.967 174.900 -0.234 0.000 1.425 61 G CA -0.554 44.230 45.100 -0.528 0.000 0.787 61 G HN 0.556 nan 8.290 nan 0.000 0.484 62 S N 0.032 115.658 115.700 -0.124 0.000 2.565 62 S HA 0.717 5.186 4.470 -0.001 0.000 0.274 62 S C 0.117 174.633 174.600 -0.140 0.000 1.309 62 S CA -0.058 58.060 58.200 -0.136 0.000 1.043 62 S CB 0.579 63.734 63.200 -0.075 0.000 0.939 62 S HN 0.447 nan 8.310 nan 0.000 0.504 63 M N 1.920 121.364 119.600 -0.259 0.000 2.520 63 M HA 0.558 5.037 4.480 -0.001 0.000 0.283 63 M C -0.993 175.344 176.300 0.063 0.000 1.237 63 M CA -0.774 54.415 55.300 -0.185 0.000 0.885 63 M CB 2.255 34.580 32.600 -0.459 0.000 1.727 63 M HN 0.617 nan 8.290 nan 0.000 0.468 64 A N 1.954 124.902 122.820 0.214 0.000 2.324 64 A HA 0.890 5.209 4.320 -0.001 0.000 0.330 64 A C -2.722 175.118 177.584 0.426 0.000 1.165 64 A CA -1.647 50.579 52.037 0.316 0.000 0.813 64 A CB 0.377 19.482 19.000 0.175 0.000 1.197 64 A HN 0.391 nan 8.150 nan 0.000 0.484 65 P HA 0.430 nan 4.420 nan 0.000 0.266 65 P C 0.526 177.891 177.300 0.108 0.000 1.195 65 P CA 1.091 64.270 63.100 0.131 0.000 0.768 65 P CB 0.847 32.512 31.700 -0.059 0.000 0.838 66 G N 1.046 109.880 108.800 0.058 0.000 2.359 66 G HA2 -0.021 3.938 3.960 -0.001 0.000 0.293 66 G HA3 -0.021 3.938 3.960 -0.001 0.000 0.293 66 G C -0.148 174.767 174.900 0.025 0.000 1.300 66 G CA -0.539 44.588 45.100 0.046 0.000 0.888 66 G HN 0.462 nan 8.290 nan 0.000 0.541 67 H N -1.056 118.093 119.070 0.131 0.000 2.428 67 H HA 0.131 4.686 4.556 -0.001 0.000 0.296 67 H C 2.652 178.112 175.328 0.220 0.000 1.062 67 H CA 1.741 57.887 56.048 0.163 0.000 1.350 67 H CB 0.188 30.038 29.762 0.146 0.000 1.403 67 H HN 0.239 nan 8.280 nan 0.000 0.533 68 V N 0.622 120.705 119.914 0.281 0.000 2.244 68 V HA -0.269 3.850 4.120 -0.001 0.000 0.244 68 V C 2.596 178.864 176.094 0.290 0.000 1.042 68 V CA 1.729 64.171 62.300 0.237 0.000 1.006 68 V CB -1.030 30.863 31.823 0.117 0.000 0.641 68 V HN 0.582 nan 8.190 nan 0.000 0.446 69 A N -0.095 122.882 122.820 0.261 0.000 1.958 69 A HA -0.320 3.999 4.320 -0.001 0.000 0.221 69 A C 1.952 179.730 177.584 0.323 0.000 1.178 69 A CA 2.333 54.559 52.037 0.315 0.000 0.642 69 A CB -0.713 18.558 19.000 0.452 0.000 0.816 69 A HN 0.591 nan 8.150 nan 0.000 0.453 70 D N -1.430 119.129 120.400 0.265 0.000 2.144 70 D HA -0.105 4.534 4.640 -0.001 0.000 0.200 70 D C 1.622 178.063 176.300 0.235 0.000 0.978 70 D CA 1.272 55.395 54.000 0.205 0.000 0.833 70 D CB -0.419 40.446 40.800 0.109 0.000 0.961 70 D HN 0.554 nan 8.370 nan 0.000 0.470 71 F N 1.454 121.507 119.950 0.172 0.000 2.113 71 F HA -0.112 4.415 4.527 -0.001 0.000 0.297 71 F C 2.128 178.000 175.800 0.120 0.000 1.103 71 F CA 1.110 59.210 58.000 0.167 0.000 1.248 71 F CB -0.276 38.877 39.000 0.255 0.000 0.999 71 F HN -0.149 nan 8.300 nan 0.000 0.475 72 L N -0.271 121.116 121.223 0.272 0.000 2.042 72 L HA -0.240 4.100 4.340 -0.001 0.000 0.210 72 L C 2.383 179.281 176.870 0.047 0.000 1.076 72 L CA 1.167 56.045 54.840 0.063 0.000 0.749 72 L CB -1.031 41.117 42.059 0.148 0.000 0.893 72 L HN 0.084 nan 8.230 nan 0.000 0.432 73 V N 0.059 120.092 119.914 0.199 0.000 2.427 73 V HA -0.242 3.877 4.120 -0.001 0.000 0.248 73 V C 2.731 178.899 176.094 0.123 0.000 1.051 73 V CA 1.724 64.180 62.300 0.260 0.000 1.048 73 V CB -0.743 31.244 31.823 0.273 0.000 0.666 73 V HN 0.474 nan 8.190 nan 0.000 0.456 74 A N -0.662 122.161 122.820 0.005 0.000 1.969 74 A HA -0.258 4.061 4.320 -0.001 0.000 0.218 74 A C 2.184 179.683 177.584 -0.142 0.000 1.169 74 A CA 1.825 53.825 52.037 -0.061 0.000 0.635 74 A CB -0.488 18.459 19.000 -0.089 0.000 0.810 74 A HN 0.585 nan 8.150 nan 0.000 0.445 75 D N -1.152 119.073 120.400 -0.291 0.000 2.103 75 D HA -0.106 4.533 4.640 -0.001 0.000 0.199 75 D C 1.741 177.932 176.300 -0.182 0.000 0.978 75 D CA 0.889 54.692 54.000 -0.328 0.000 0.829 75 D CB -0.148 40.330 40.800 -0.537 0.000 0.981 75 D HN 0.441 nan 8.370 nan 0.000 0.464 76 F N 1.427 121.283 119.950 -0.156 0.000 2.043 76 F HA -0.226 4.301 4.527 -0.001 0.000 0.297 76 F C 2.895 178.648 175.800 -0.080 0.000 1.118 76 F CA 1.475 59.401 58.000 -0.124 0.000 1.202 76 F CB -0.097 38.833 39.000 -0.118 0.000 0.965 76 F HN -0.131 nan 8.300 nan 0.000 0.482 77 R N -0.296 120.297 120.500 0.155 0.000 2.120 77 R HA -0.173 4.167 4.340 -0.001 0.000 0.234 77 R C 2.242 178.559 176.300 0.029 0.000 1.123 77 R CA 1.223 57.369 56.100 0.076 0.000 0.975 77 R CB -0.445 29.889 30.300 0.058 0.000 0.866 77 R HN 0.293 nan 8.270 nan 0.000 0.446 78 R N 0.764 121.260 120.500 -0.006 0.000 2.120 78 R HA -0.078 4.261 4.340 -0.001 0.000 0.234 78 R C 0.936 177.226 176.300 -0.017 0.000 1.123 78 R CA 1.190 57.274 56.100 -0.026 0.000 0.975 78 R CB 0.202 30.463 30.300 -0.064 0.000 0.866 78 R HN -0.042 nan 8.270 nan 0.000 0.446 79 R N -0.410 120.084 120.500 -0.010 0.000 2.480 79 R HA 0.163 4.502 4.340 -0.001 0.000 0.277 79 R C 0.597 176.901 176.300 0.007 0.000 1.008 79 R CA 0.443 56.535 56.100 -0.013 0.000 1.090 79 R CB 0.275 30.551 30.300 -0.040 0.000 1.234 79 R HN 0.485 nan 8.270 nan 0.000 0.549 80 G N 0.601 109.414 108.800 0.021 0.000 2.168 80 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.257 80 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.257 80 G C 0.147 175.072 174.900 0.041 0.000 0.997 80 G CA 0.438 45.552 45.100 0.023 0.000 0.708 80 G HN 0.184 nan 8.290 nan 0.000 0.520 81 V N 1.152 121.112 119.914 0.076 0.000 2.461 81 V HA 0.392 4.511 4.120 -0.001 0.000 0.275 81 V C 0.503 176.621 176.094 0.039 0.000 1.047 81 V CA -0.562 61.790 62.300 0.086 0.000 0.955 81 V CB 1.725 33.667 31.823 0.197 0.000 0.988 81 V HN 0.404 nan 8.190 nan 0.000 0.471 82 D N 4.426 124.844 120.400 0.030 0.000 2.343 82 D HA 0.096 4.735 4.640 -0.001 0.000 0.255 82 D C 0.613 176.899 176.300 -0.024 0.000 1.187 82 D CA -0.158 53.856 54.000 0.022 0.000 0.875 82 D CB 1.694 42.526 40.800 0.054 0.000 1.136 82 D HN 0.412 nan 8.370 nan 0.000 0.469 83 V N 1.721 121.614 119.914 -0.035 0.000 3.214 83 V HA 0.144 4.263 4.120 -0.001 0.000 0.330 83 V C 1.340 177.451 176.094 0.029 0.000 1.403 83 V CA 0.417 62.672 62.300 -0.076 0.000 1.143 83 V CB -0.524 31.236 31.823 -0.105 0.000 1.098 83 V HN 0.491 nan 8.190 nan 0.000 0.463 84 S N -0.468 115.264 115.700 0.053 0.000 2.607 84 S HA 0.027 4.496 4.470 -0.001 0.000 0.224 84 S C 1.485 176.129 174.600 0.073 0.000 0.969 84 S CA 0.390 58.643 58.200 0.088 0.000 0.927 84 S CB -0.200 63.042 63.200 0.070 0.000 0.772 84 S HN 0.601 nan 8.310 nan 0.000 0.533 85 Q N 0.902 120.716 119.800 0.024 0.000 2.356 85 Q HA 0.341 4.680 4.340 -0.001 0.000 0.205 85 Q C 0.262 176.203 176.000 -0.098 0.000 0.901 85 Q CA -0.061 55.734 55.803 -0.013 0.000 0.938 85 Q CB 0.086 28.813 28.738 -0.020 0.000 1.081 85 Q HN 0.437 nan 8.270 nan 0.000 0.517 86 V N 2.209 122.042 119.914 -0.135 0.000 2.752 86 V HA -0.057 4.062 4.120 -0.001 0.000 0.306 86 V C 0.472 176.361 176.094 -0.341 0.000 1.099 86 V CA 0.302 62.404 62.300 -0.331 0.000 1.240 86 V CB 0.432 31.920 31.823 -0.558 0.000 0.887 86 V HN 0.242 nan 8.190 nan 0.000 0.499 87 A N 6.632 129.252 122.820 -0.334 0.000 2.506 87 A HA 0.433 4.752 4.320 -0.001 0.000 0.320 87 A C -0.567 176.893 177.584 -0.207 0.000 1.424 87 A CA -0.542 51.386 52.037 -0.182 0.000 1.044 87 A CB -0.209 18.723 19.000 -0.115 0.000 1.140 87 A HN 0.815 nan 8.150 nan 0.000 0.538 88 W N 1.838 123.148 121.300 0.017 0.000 2.266 88 W HA 0.378 5.037 4.660 -0.001 0.000 0.317 88 W C 0.449 176.979 176.519 0.019 0.000 1.310 88 W CA 0.027 57.386 57.345 0.024 0.000 1.207 88 W CB 0.796 30.269 29.460 0.022 0.000 1.199 88 W HN 0.499 nan 8.180 nan 0.000 0.544 89 Q N 1.313 121.269 119.800 0.260 0.000 2.309 89 Q HA 0.192 4.532 4.340 -0.001 0.000 0.264 89 Q C 0.802 176.891 176.000 0.147 0.000 1.008 89 Q CA -0.302 55.591 55.803 0.149 0.000 0.853 89 Q CB 1.891 30.682 28.738 0.088 0.000 1.314 89 Q HN 0.644 nan 8.270 nan 0.000 0.448 90 S N 0.679 116.439 115.700 0.100 0.000 2.501 90 S HA 0.095 4.565 4.470 -0.001 0.000 0.220 90 S C 0.496 175.134 174.600 0.065 0.000 0.997 90 S CA 0.340 58.586 58.200 0.078 0.000 0.919 90 S CB 0.459 63.693 63.200 0.057 0.000 0.778 90 S HN 0.445 nan 8.310 nan 0.000 0.523 91 K N 0.276 120.713 120.400 0.062 0.000 2.422 91 K HA 0.574 4.893 4.320 -0.001 0.000 0.251 91 K C -0.341 176.290 176.600 0.053 0.000 0.933 91 K CA 0.083 56.400 56.287 0.051 0.000 0.798 91 K CB 1.536 34.059 32.500 0.039 0.000 1.238 91 K HN 0.373 nan 8.250 nan 0.000 0.428 92 G N 2.221 111.051 108.800 0.051 0.000 2.497 92 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.686 92 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.686 92 G C -1.731 173.203 174.900 0.057 0.000 1.288 92 G CA -0.965 44.164 45.100 0.049 0.000 0.899 92 G HN 0.567 nan 8.290 nan 0.000 0.608 93 D N 0.816 121.247 120.400 0.051 0.000 2.225 93 D HA 0.529 5.168 4.640 -0.001 0.000 0.248 93 D C 0.825 177.151 176.300 0.044 0.000 1.096 93 D CA 0.206 54.237 54.000 0.052 0.000 0.863 93 D CB 1.235 42.062 40.800 0.045 0.000 1.156 93 D HN 0.448 nan 8.370 nan 0.000 0.450 94 T N 3.719 118.307 114.554 0.056 0.000 2.867 94 T HA 0.162 4.511 4.350 -0.001 0.000 0.297 94 T C -2.143 172.554 174.700 -0.004 0.000 0.989 94 T CA -0.841 61.281 62.100 0.037 0.000 1.159 94 T CB 0.380 69.298 68.868 0.084 0.000 0.928 94 T HN 0.107 nan 8.240 nan 0.000 0.538 95 P HA 0.218 nan 4.420 nan 0.000 0.265 95 P C -0.648 176.609 177.300 -0.071 0.000 1.193 95 P CA -0.048 62.966 63.100 -0.142 0.000 0.765 95 P CB 0.540 31.977 31.700 -0.438 0.000 0.823 96 S N 1.771 117.466 115.700 -0.008 0.000 2.572 96 S HA 0.616 5.085 4.470 -0.001 0.000 0.274 96 S C -1.073 173.520 174.600 -0.012 0.000 1.150 96 S CA -0.429 57.737 58.200 -0.057 0.000 0.944 96 S CB 0.691 63.823 63.200 -0.113 0.000 1.071 96 S HN 0.236 nan 8.310 nan 0.000 0.479 97 S N 2.089 117.760 115.700 -0.048 0.000 2.568 97 S HA 0.702 5.171 4.470 -0.001 0.000 0.293 97 S C -1.075 173.474 174.600 -0.086 0.000 1.089 97 S CA -0.636 57.548 58.200 -0.027 0.000 0.945 97 S CB 1.559 64.772 63.200 0.021 0.000 1.077 97 S HN 0.929 nan 8.310 nan 0.000 0.485 98 C N 2.460 121.721 119.300 -0.064 0.000 2.345 98 C HA 0.831 5.290 4.460 -0.001 0.000 0.323 98 C C -0.192 174.777 174.990 -0.035 0.000 1.276 98 C CA -0.545 58.430 59.018 -0.072 0.000 1.543 98 C CB -0.833 26.868 27.740 -0.064 0.000 2.211 98 C HN 0.980 nan 8.230 nan 0.000 0.493 99 C N 7.739 127.020 119.300 -0.031 0.000 2.482 99 C HA 0.708 5.167 4.460 -0.001 0.000 0.317 99 C C -0.771 174.226 174.990 0.013 0.000 1.197 99 C CA -0.534 58.480 59.018 -0.006 0.000 1.432 99 C CB 0.132 27.864 27.740 -0.013 0.000 2.062 99 C HN 0.886 nan 8.230 nan 0.000 0.471 100 I N 7.351 127.947 120.570 0.043 0.000 2.420 100 I HA 0.375 4.544 4.170 -0.001 0.000 0.282 100 I C -0.343 175.817 176.117 0.072 0.000 1.019 100 I CA -0.234 61.111 61.300 0.075 0.000 1.130 100 I CB 1.064 39.152 38.000 0.147 0.000 1.262 100 I HN 0.557 nan 8.210 nan 0.000 0.454 101 I N 5.678 126.276 120.570 0.047 0.000 2.304 101 I HA 0.174 4.343 4.170 -0.001 0.000 0.291 101 I C 0.349 176.492 176.117 0.042 0.000 1.018 101 I CA -0.464 60.854 61.300 0.030 0.000 1.260 101 I CB 0.809 38.817 38.000 0.013 0.000 1.390 101 I HN 0.511 nan 8.210 nan 0.000 0.475 102 N N 6.366 125.090 118.700 0.039 0.000 2.431 102 N HA -0.018 4.722 4.740 -0.001 0.000 0.265 102 N C 0.681 176.205 175.510 0.024 0.000 1.184 102 N CA 0.444 53.522 53.050 0.047 0.000 0.943 102 N CB 0.644 39.151 38.487 0.033 0.000 1.080 102 N HN 0.591 nan 8.380 nan 0.000 0.477 103 N N 1.899 120.615 118.700 0.026 0.000 2.354 103 N HA -0.117 4.622 4.740 -0.001 0.000 0.179 103 N C 0.296 175.813 175.510 0.011 0.000 1.021 103 N CA 0.700 53.760 53.050 0.015 0.000 0.887 103 N CB 0.206 38.703 38.487 0.015 0.000 0.974 103 N HN 0.542 nan 8.380 nan 0.000 0.437 104 S N 0.343 116.053 115.700 0.015 0.000 2.677 104 S HA 0.105 4.574 4.470 -0.001 0.000 0.246 104 S C 0.469 175.072 174.600 0.006 0.000 1.005 104 S CA -0.296 57.911 58.200 0.011 0.000 1.062 104 S CB -0.289 62.920 63.200 0.015 0.000 0.778 104 S HN 0.572 nan 8.310 nan 0.000 0.461 105 N N -0.943 117.758 118.700 0.001 0.000 2.032 105 N HA -0.029 4.710 4.740 -0.001 0.000 0.240 105 N C 0.959 176.462 175.510 -0.012 0.000 1.470 105 N CA 0.769 53.816 53.050 -0.006 0.000 1.093 105 N CB -0.793 37.688 38.487 -0.009 0.000 1.157 105 N HN 0.808 nan 8.380 nan 0.000 0.691 106 G N 1.121 109.916 108.800 -0.009 0.000 2.284 106 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.247 106 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.247 106 G C -0.181 174.706 174.900 -0.021 0.000 1.012 106 G CA 0.317 45.409 45.100 -0.014 0.000 0.618 106 G HN 0.620 nan 8.290 nan 0.000 0.521 107 N N 1.381 120.062 118.700 -0.032 0.000 2.412 107 N HA 0.320 5.059 4.740 -0.001 0.000 0.254 107 N C 0.343 175.825 175.510 -0.048 0.000 1.232 107 N CA 0.254 53.273 53.050 -0.053 0.000 0.880 107 N CB 0.269 38.703 38.487 -0.089 0.000 1.076 107 N HN 0.304 nan 8.380 nan 0.000 0.458 108 R N 1.654 122.124 120.500 -0.050 0.000 2.338 108 R HA 0.314 4.653 4.340 -0.001 0.000 0.317 108 R C -0.765 175.501 176.300 -0.057 0.000 0.968 108 R CA -0.460 55.618 56.100 -0.037 0.000 0.849 108 R CB 1.245 31.529 30.300 -0.027 0.000 1.128 108 R HN 0.436 nan 8.270 nan 0.000 0.448 109 T N 4.205 118.736 114.554 -0.038 0.000 2.770 109 T HA 0.509 4.858 4.350 -0.001 0.000 0.283 109 T C 0.326 175.035 174.700 0.013 0.000 0.988 109 T CA -0.451 61.627 62.100 -0.038 0.000 0.957 109 T CB 1.002 69.841 68.868 -0.048 0.000 0.930 109 T HN 0.363 nan 8.240 nan 0.000 0.443 110 I N 3.043 123.611 120.570 -0.003 0.000 2.406 110 I HA 0.382 4.551 4.170 -0.001 0.000 0.290 110 I C -0.454 175.660 176.117 -0.006 0.000 0.999 110 I CA -1.131 60.166 61.300 -0.004 0.000 1.124 110 I CB 1.991 39.982 38.000 -0.016 0.000 1.289 110 I HN 0.285 nan 8.210 nan 0.000 0.441 111 V N 6.880 126.790 119.914 -0.007 0.000 2.334 111 V HA 0.245 4.364 4.120 -0.001 0.000 0.267 111 V C 0.314 176.387 176.094 -0.036 0.000 1.040 111 V CA -0.621 61.667 62.300 -0.019 0.000 0.866 111 V CB 0.927 32.742 31.823 -0.014 0.000 1.019 111 V HN 0.411 nan 8.190 nan 0.000 0.468 112 L N 4.722 125.907 121.223 -0.064 0.000 2.452 112 L HA 0.276 4.615 4.340 -0.001 0.000 0.267 112 L C 0.790 177.586 176.870 -0.124 0.000 1.188 112 L CA 0.102 54.873 54.840 -0.116 0.000 0.821 112 L CB 0.375 42.313 42.059 -0.202 0.000 1.102 112 L HN 0.927 nan 8.230 nan 0.000 0.470 113 H N -0.721 118.332 119.070 -0.028 0.000 2.948 113 H HA 0.211 4.767 4.556 -0.001 0.000 0.351 113 H C -0.171 175.146 175.328 -0.018 0.000 1.079 113 H CA -0.808 55.224 56.048 -0.028 0.000 1.407 113 H CB -0.043 29.705 29.762 -0.024 0.000 1.373 113 H HN 0.623 nan 8.280 nan 0.000 0.605 114 D N 0.874 121.341 120.400 0.112 0.000 2.384 114 D HA 0.029 4.669 4.640 -0.001 0.000 0.244 114 D C 0.399 176.794 176.300 0.160 0.000 1.251 114 D CA -0.407 53.632 54.000 0.065 0.000 0.961 114 D CB 0.435 41.263 40.800 0.046 0.000 1.116 114 D HN 0.652 nan 8.370 nan 0.000 0.484 115 T N -0.991 113.609 114.554 0.077 0.000 3.122 115 T HA 0.045 4.395 4.350 -0.001 0.000 0.250 115 T C 1.630 176.370 174.700 0.068 0.000 1.067 115 T CA 0.480 62.630 62.100 0.083 0.000 0.966 115 T CB -0.443 68.441 68.868 0.027 0.000 1.002 115 T HN 0.516 nan 8.240 nan 0.000 0.542 116 S N 0.889 116.627 115.700 0.064 0.000 2.382 116 S HA 0.016 4.486 4.470 -0.001 0.000 0.228 116 S C 0.831 175.455 174.600 0.041 0.000 1.027 116 S CA 0.274 58.502 58.200 0.045 0.000 0.991 116 S CB -0.430 62.796 63.200 0.043 0.000 0.823 116 S HN 0.377 nan 8.310 nan 0.000 0.469 117 L N 4.570 125.819 121.223 0.044 0.000 2.360 117 L HA 0.380 4.719 4.340 -0.001 0.000 0.276 117 L C -2.313 174.569 176.870 0.019 0.000 1.121 117 L CA -1.987 52.870 54.840 0.028 0.000 0.845 117 L CB 0.270 42.338 42.059 0.014 0.000 1.143 117 L HN 0.083 nan 8.230 nan 0.000 0.452 118 P HA 0.102 nan 4.420 nan 0.000 0.271 118 P C -0.933 176.359 177.300 -0.013 0.000 1.220 118 P CA -0.333 62.769 63.100 0.003 0.000 0.768 118 P CB 0.625 32.329 31.700 0.007 0.000 0.848 119 D N 1.122 121.509 120.400 -0.021 0.000 2.361 119 D HA 0.042 4.681 4.640 -0.001 0.000 0.239 119 D C 0.319 176.587 176.300 -0.053 0.000 1.200 119 D CA -0.106 53.869 54.000 -0.041 0.000 0.915 119 D CB 0.658 41.430 40.800 -0.046 0.000 1.170 119 D HN 0.056 nan 8.370 nan 0.000 0.444 120 V N 1.497 121.363 119.914 -0.079 0.000 2.617 120 V HA 0.039 4.159 4.120 -0.001 0.000 0.304 120 V C 0.957 177.012 176.094 -0.065 0.000 1.040 120 V CA 0.294 62.546 62.300 -0.080 0.000 1.149 120 V CB 0.427 32.179 31.823 -0.119 0.000 0.914 120 V HN 0.615 nan 8.190 nan 0.000 0.487 121 S N 4.151 119.832 115.700 -0.032 0.000 2.745 121 S HA 0.703 5.172 4.470 -0.001 0.000 0.292 121 S C 1.083 175.686 174.600 0.004 0.000 1.133 121 S CA -0.177 58.008 58.200 -0.025 0.000 0.998 121 S CB 1.889 65.083 63.200 -0.010 0.000 1.087 121 S HN 0.956 nan 8.310 nan 0.000 0.551 122 A N 0.737 123.554 122.820 -0.005 0.000 2.015 122 A HA 0.032 4.351 4.320 -0.001 0.000 0.219 122 A C 2.201 179.838 177.584 0.088 0.000 1.163 122 A CA 1.849 53.904 52.037 0.032 0.000 0.646 122 A CB -1.673 17.322 19.000 -0.008 0.000 0.806 122 A HN 1.080 nan 8.150 nan 0.000 0.448 123 T N -2.740 111.843 114.554 0.049 0.000 2.937 123 T HA -0.080 4.269 4.350 -0.001 0.000 0.260 123 T C 1.358 176.085 174.700 0.045 0.000 1.051 123 T CA 1.070 63.196 62.100 0.043 0.000 1.141 123 T CB -0.380 68.502 68.868 0.024 0.000 0.879 123 T HN 0.298 nan 8.240 nan 0.000 0.459 124 D N 0.958 121.386 120.400 0.045 0.000 2.133 124 D HA -0.100 4.539 4.640 -0.001 0.000 0.192 124 D C 1.529 177.867 176.300 0.064 0.000 1.001 124 D CA 1.115 55.140 54.000 0.041 0.000 0.844 124 D CB -0.513 40.303 40.800 0.027 0.000 0.944 124 D HN 0.443 nan 8.370 nan 0.000 0.447 125 F N 1.502 121.416 119.950 -0.061 0.000 2.325 125 F HA -0.027 4.499 4.527 -0.001 0.000 0.299 125 F C 2.158 177.934 175.800 -0.040 0.000 1.090 125 F CA 0.886 58.846 58.000 -0.068 0.000 1.392 125 F CB 0.050 38.994 39.000 -0.093 0.000 1.053 125 F HN -0.120 nan 8.300 nan 0.000 0.521 126 E N 0.359 120.566 120.200 0.013 0.000 2.130 126 E HA -0.261 4.089 4.350 -0.001 0.000 0.196 126 E C 1.791 178.317 176.600 -0.123 0.000 0.998 126 E CA 1.530 57.896 56.400 -0.056 0.000 0.806 126 E CB -0.126 29.580 29.700 0.010 0.000 0.738 126 E HN 0.477 nan 8.360 nan 0.000 0.459 127 K N 0.339 120.679 120.400 -0.099 0.000 2.504 127 K HA 0.014 4.334 4.320 -0.001 0.000 0.195 127 K C 0.138 176.668 176.600 -0.116 0.000 1.036 127 K CA 0.161 56.401 56.287 -0.079 0.000 0.984 127 K CB 0.385 32.862 32.500 -0.038 0.000 0.788 127 K HN -0.060 nan 8.250 nan 0.000 0.488 128 V N 2.856 122.635 119.914 -0.225 0.000 2.432 128 V HA -0.001 4.118 4.120 -0.001 0.000 0.271 128 V C 0.034 176.027 176.094 -0.168 0.000 1.046 128 V CA -0.815 61.358 62.300 -0.212 0.000 0.945 128 V CB 0.950 32.556 31.823 -0.361 0.000 0.992 128 V HN 0.146 nan 8.190 nan 0.000 0.471 129 D N 4.365 124.720 120.400 -0.076 0.000 2.343 129 D HA 0.133 4.772 4.640 -0.001 0.000 0.255 129 D C 0.832 177.108 176.300 -0.040 0.000 1.187 129 D CA 0.058 54.023 54.000 -0.059 0.000 0.875 129 D CB 1.307 42.075 40.800 -0.054 0.000 1.136 129 D HN 0.460 nan 8.370 nan 0.000 0.469 130 L N 2.976 124.172 121.223 -0.045 0.000 2.492 130 L HA -0.050 4.290 4.340 -0.001 0.000 0.223 130 L C 2.399 179.223 176.870 -0.078 0.000 1.132 130 L CA 0.707 55.546 54.840 -0.001 0.000 0.850 130 L CB -0.476 41.429 42.059 -0.258 0.000 0.966 130 L HN 0.500 nan 8.230 nan 0.000 0.454 131 T N -2.957 111.549 114.554 -0.080 0.000 2.897 131 T HA -0.234 4.115 4.350 -0.001 0.000 0.271 131 T C 1.610 176.209 174.700 -0.169 0.000 1.084 131 T CA 1.084 63.153 62.100 -0.052 0.000 1.123 131 T CB -0.261 68.609 68.868 0.004 0.000 0.865 131 T HN 0.449 nan 8.240 nan 0.000 0.496 132 Q N 0.115 119.665 119.800 -0.417 0.000 2.369 132 Q HA 0.148 4.488 4.340 -0.001 0.000 0.206 132 Q C -0.350 175.333 176.000 -0.527 0.000 0.963 132 Q CA 0.431 55.893 55.803 -0.568 0.000 0.894 132 Q CB -0.169 28.026 28.738 -0.904 0.000 0.965 132 Q HN 0.580 nan 8.270 nan 0.000 0.475 133 F N 0.800 120.751 119.950 0.001 0.000 2.421 133 F HA 0.220 4.747 4.527 -0.001 0.000 0.337 133 F C 1.080 176.911 175.800 0.053 0.000 1.105 133 F CA -1.050 56.971 58.000 0.035 0.000 1.049 133 F CB 1.148 40.165 39.000 0.028 0.000 1.139 133 F HN -0.124 nan 8.300 nan 0.000 0.479 134 K N 0.932 121.509 120.400 0.294 0.000 2.348 134 K HA 0.111 4.431 4.320 -0.001 0.000 0.194 134 K C -0.261 176.519 176.600 0.300 0.000 1.052 134 K CA 0.094 56.522 56.287 0.234 0.000 1.004 134 K CB 1.020 33.643 32.500 0.205 0.000 0.873 134 K HN 0.545 nan 8.250 nan 0.000 0.523 135 W N 1.311 122.695 121.300 0.140 0.000 3.256 135 W HA 0.503 5.162 4.660 -0.001 0.000 0.324 135 W C -2.074 174.494 176.519 0.082 0.000 1.196 135 W CA -1.294 56.114 57.345 0.106 0.000 1.206 135 W CB 1.443 30.963 29.460 0.100 0.000 1.385 135 W HN -0.153 nan 8.180 nan 0.000 0.522 136 I N 4.973 125.653 120.570 0.184 0.000 2.447 136 I HA 0.127 4.297 4.170 -0.001 0.000 0.287 136 I C -0.823 175.463 176.117 0.281 0.000 1.023 136 I CA -0.769 60.634 61.300 0.172 0.000 1.083 136 I CB 2.195 40.186 38.000 -0.015 0.000 1.245 136 I HN 0.351 nan 8.210 nan 0.000 0.434 137 H N 6.969 126.186 119.070 0.245 0.000 2.469 137 H HA 0.654 5.210 4.556 -0.001 0.000 0.342 137 H C -1.340 174.027 175.328 0.064 0.000 1.115 137 H CA -0.364 55.827 56.048 0.237 0.000 1.204 137 H CB 1.455 31.381 29.762 0.273 0.000 1.492 137 H HN 0.456 nan 8.280 nan 0.000 0.499 138 I N 4.602 124.810 120.570 -0.603 0.000 2.410 138 I HA 0.148 4.317 4.170 -0.001 0.000 0.286 138 I C -0.211 175.607 176.117 -0.497 0.000 1.009 138 I CA -0.680 60.348 61.300 -0.453 0.000 1.111 138 I CB 1.583 39.392 38.000 -0.317 0.000 1.262 138 I HN 0.633 nan 8.210 nan 0.000 0.443 139 E N 5.380 125.393 120.200 -0.311 0.000 2.290 139 E HA 0.233 4.582 4.350 -0.001 0.000 0.277 139 E C 0.230 176.756 176.600 -0.124 0.000 1.035 139 E CA -0.441 55.874 56.400 -0.142 0.000 0.873 139 E CB 1.144 30.836 29.700 -0.014 0.000 1.029 139 E HN 0.784 nan 8.360 nan 0.000 0.419 140 G N 4.407 113.150 108.800 -0.094 0.000 2.354 140 G HA2 0.093 4.052 3.960 -0.001 0.000 0.266 140 G HA3 0.093 4.052 3.960 -0.001 0.000 0.266 140 G C 0.153 175.009 174.900 -0.072 0.000 1.242 140 G CA -0.216 44.827 45.100 -0.096 0.000 0.923 140 G HN 0.691 nan 8.290 nan 0.000 0.476 141 R N 1.487 121.936 120.500 -0.086 0.000 4.480 141 R HA 0.077 4.417 4.340 -0.001 0.000 0.131 141 R C 0.006 176.263 176.300 -0.072 0.000 1.015 141 R CA -0.249 55.812 56.100 -0.064 0.000 0.941 141 R CB 0.084 30.353 30.300 -0.051 0.000 1.426 141 R HN 0.591 nan 8.270 nan 0.000 0.435 142 N N 1.852 120.501 118.700 -0.085 0.000 3.105 142 N HA 0.220 4.960 4.740 -0.001 0.000 0.256 142 N C 0.234 175.682 175.510 -0.103 0.000 1.174 142 N CA 0.043 53.043 53.050 -0.083 0.000 1.030 142 N CB 1.438 39.881 38.487 -0.073 0.000 1.305 142 N HN 0.256 nan 8.380 nan 0.000 0.509 143 A N 1.787 124.548 122.820 -0.100 0.000 1.940 143 A HA -0.221 4.098 4.320 -0.001 0.000 0.219 143 A C 2.221 179.734 177.584 -0.118 0.000 1.176 143 A CA 1.913 53.883 52.037 -0.112 0.000 0.631 143 A CB -0.796 18.153 19.000 -0.085 0.000 0.814 143 A HN 0.691 nan 8.150 nan 0.000 0.446 144 S N -0.143 115.504 115.700 -0.088 0.000 2.370 144 S HA -0.205 4.264 4.470 -0.001 0.000 0.226 144 S C 1.680 176.218 174.600 -0.104 0.000 1.033 144 S CA 1.440 59.593 58.200 -0.080 0.000 1.011 144 S CB -0.403 62.766 63.200 -0.051 0.000 0.852 144 S HN 0.564 nan 8.310 nan 0.000 0.457 145 E N 1.507 121.643 120.200 -0.108 0.000 2.072 145 E HA -0.054 4.295 4.350 -0.001 0.000 0.190 145 E C 2.332 178.823 176.600 -0.182 0.000 0.982 145 E CA 0.977 57.306 56.400 -0.119 0.000 0.803 145 E CB -0.409 29.232 29.700 -0.098 0.000 0.755 145 E HN 0.718 nan 8.360 nan 0.000 0.453 146 Q N 0.223 119.894 119.800 -0.215 0.000 2.224 146 Q HA -0.067 4.272 4.340 -0.001 0.000 0.203 146 Q C 2.246 178.025 176.000 -0.368 0.000 0.970 146 Q CA 0.691 56.314 55.803 -0.300 0.000 0.865 146 Q CB 0.123 28.698 28.738 -0.271 0.000 0.922 146 Q HN 0.064 nan 8.270 nan 0.000 0.445 147 V N 1.179 120.879 119.914 -0.356 0.000 2.407 147 V HA -0.295 3.824 4.120 -0.001 0.000 0.248 147 V C 1.883 177.733 176.094 -0.407 0.000 1.055 147 V CA 1.867 63.850 62.300 -0.527 0.000 1.049 147 V CB -0.351 31.229 31.823 -0.405 0.000 0.662 147 V HN 0.315 nan 8.190 nan 0.000 0.455 148 K N -0.332 119.922 120.400 -0.243 0.000 2.097 148 K HA -0.104 4.215 4.320 -0.001 0.000 0.205 148 K C 2.158 178.677 176.600 -0.136 0.000 1.050 148 K CA 1.527 57.728 56.287 -0.143 0.000 0.938 148 K CB -0.287 32.165 32.500 -0.080 0.000 0.718 148 K HN 0.413 nan 8.250 nan 0.000 0.442 149 M N 0.725 120.175 119.600 -0.249 0.000 2.080 149 M HA -0.198 4.282 4.480 -0.001 0.000 0.260 149 M C 2.168 178.305 176.300 -0.273 0.000 1.068 149 M CA 1.728 56.788 55.300 -0.400 0.000 1.109 149 M CB -0.690 31.298 32.600 -1.020 0.000 1.342 149 M HN 0.072 nan 8.290 nan 0.000 0.405 150 L N -0.078 120.949 121.223 -0.328 0.000 2.046 150 L HA -0.228 4.111 4.340 -0.001 0.000 0.208 150 L C 2.641 179.469 176.870 -0.070 0.000 1.077 150 L CA 1.454 56.161 54.840 -0.221 0.000 0.747 150 L CB -0.736 41.106 42.059 -0.362 0.000 0.896 150 L HN 0.359 nan 8.230 nan 0.000 0.432 151 Q N -0.520 119.226 119.800 -0.090 0.000 2.135 151 Q HA -0.247 4.092 4.340 -0.001 0.000 0.204 151 Q C 2.343 178.379 176.000 0.060 0.000 0.981 151 Q CA 1.520 57.338 55.803 0.025 0.000 0.856 151 Q CB -0.172 28.575 28.738 0.015 0.000 0.902 151 Q HN 0.336 nan 8.270 nan 0.000 0.425 152 R N 0.621 121.165 120.500 0.075 0.000 2.083 152 R HA -0.171 4.168 4.340 -0.001 0.000 0.237 152 R C 2.101 178.498 176.300 0.160 0.000 1.137 152 R CA 1.577 57.761 56.100 0.140 0.000 0.951 152 R CB -0.267 30.173 30.300 0.233 0.000 0.851 152 R HN 0.256 nan 8.270 nan 0.000 0.434 153 I N 1.000 121.666 120.570 0.160 0.000 2.286 153 I HA -0.279 3.890 4.170 -0.001 0.000 0.248 153 I C 1.712 177.906 176.117 0.128 0.000 1.115 153 I CA 1.197 62.579 61.300 0.136 0.000 1.392 153 I CB -0.380 37.668 38.000 0.079 0.000 1.065 153 I HN 0.200 nan 8.210 nan 0.000 0.418 154 D N 1.204 121.664 120.400 0.099 0.000 2.097 154 D HA -0.157 4.482 4.640 -0.001 0.000 0.195 154 D C 2.313 178.665 176.300 0.087 0.000 0.989 154 D CA 1.656 55.708 54.000 0.087 0.000 0.827 154 D CB -0.236 40.618 40.800 0.089 0.000 0.966 154 D HN 0.355 nan 8.370 nan 0.000 0.456 155 A N 0.538 123.414 122.820 0.092 0.000 1.851 155 A HA -0.282 4.037 4.320 -0.001 0.000 0.216 155 A C 2.071 179.707 177.584 0.087 0.000 1.195 155 A CA 2.328 54.410 52.037 0.076 0.000 0.622 155 A CB -1.302 17.742 19.000 0.073 0.000 0.831 155 A HN 0.418 nan 8.150 nan 0.000 0.444 156 H N -0.142 118.948 119.070 0.033 0.000 2.321 156 H HA -0.199 4.357 4.556 -0.001 0.000 0.295 156 H C 1.987 177.327 175.328 0.020 0.000 1.102 156 H CA 2.443 58.507 56.048 0.027 0.000 1.266 156 H CB -0.321 29.464 29.762 0.039 0.000 1.363 156 H HN 0.649 nan 8.280 nan 0.000 0.492 157 N N -1.289 117.520 118.700 0.181 0.000 2.244 157 N HA -0.135 4.605 4.740 -0.001 0.000 0.183 157 N C 1.662 177.184 175.510 0.019 0.000 1.016 157 N CA 1.152 54.272 53.050 0.117 0.000 0.866 157 N CB -0.041 38.506 38.487 0.101 0.000 0.980 157 N HN 0.280 nan 8.380 nan 0.000 0.430 158 T N 0.685 115.247 114.554 0.013 0.000 2.751 158 T HA -0.174 4.175 4.350 -0.001 0.000 0.268 158 T C 1.049 175.731 174.700 -0.030 0.000 1.045 158 T CA 1.357 63.454 62.100 -0.005 0.000 1.142 158 T CB -0.099 68.769 68.868 0.001 0.000 0.851 158 T HN 0.341 nan 8.240 nan 0.000 0.474 159 R N 0.442 120.902 120.500 -0.068 0.000 2.633 159 R HA 0.274 4.613 4.340 -0.001 0.000 0.348 159 R C -0.207 176.038 176.300 -0.092 0.000 1.100 159 R CA -0.172 55.879 56.100 -0.081 0.000 1.068 159 R CB 0.555 30.792 30.300 -0.106 0.000 1.351 159 R HN 0.298 nan 8.270 nan 0.000 0.575 160 Q N 1.505 121.265 119.800 -0.067 0.000 2.375 160 Q HA 0.370 4.710 4.340 -0.001 0.000 0.271 160 Q C -2.581 173.408 176.000 -0.017 0.000 1.074 160 Q CA -2.533 53.242 55.803 -0.047 0.000 0.808 160 Q CB 2.274 30.997 28.738 -0.026 0.000 1.327 160 Q HN -0.038 nan 8.270 nan 0.000 0.441 161 P HA -0.014 nan 4.420 nan 0.000 0.262 161 P C -1.908 175.396 177.300 0.006 0.000 1.182 161 P CA -0.676 62.423 63.100 -0.002 0.000 0.761 161 P CB 0.207 31.907 31.700 -0.000 0.000 0.795 162 P HA -0.155 nan 4.420 nan 0.000 0.224 162 P C 1.070 178.379 177.300 0.014 0.000 1.142 162 P CA 1.351 64.456 63.100 0.009 0.000 0.778 162 P CB 0.117 31.820 31.700 0.005 0.000 0.764 163 E N -0.559 119.650 120.200 0.016 0.000 2.435 163 E HA -0.035 4.315 4.350 -0.001 0.000 0.195 163 E C 1.060 177.679 176.600 0.031 0.000 1.029 163 E CA 0.417 56.830 56.400 0.021 0.000 0.865 163 E CB 0.148 29.857 29.700 0.015 0.000 0.833 163 E HN 0.478 nan 8.360 nan 0.000 0.510 164 Q N 0.288 120.110 119.800 0.036 0.000 2.135 164 Q HA 0.180 4.520 4.340 -0.001 0.000 0.231 164 Q C -0.593 175.456 176.000 0.083 0.000 0.817 164 Q CA -0.088 55.749 55.803 0.058 0.000 1.073 164 Q CB 0.955 29.724 28.738 0.053 0.000 1.176 164 Q HN -0.094 nan 8.270 nan 0.000 0.478 165 K N 1.326 121.762 120.400 0.060 0.000 2.249 165 K HA 0.324 4.644 4.320 -0.001 0.000 0.280 165 K C -0.267 176.363 176.600 0.050 0.000 1.033 165 K CA -0.219 56.108 56.287 0.068 0.000 0.946 165 K CB 1.329 33.847 32.500 0.030 0.000 1.005 165 K HN 0.098 nan 8.250 nan 0.000 0.469 166 I N 4.684 125.289 120.570 0.058 0.000 2.379 166 I HA 0.058 4.228 4.170 -0.001 0.000 0.290 166 I C 0.783 176.823 176.117 -0.127 0.000 1.063 166 I CA -0.313 60.987 61.300 0.000 0.000 1.351 166 I CB 0.308 38.305 38.000 -0.004 0.000 1.410 166 I HN 0.327 nan 8.210 nan 0.000 0.505 167 R N 5.138 125.485 120.500 -0.255 0.000 2.594 167 R HA 0.448 4.788 4.340 -0.001 0.000 0.272 167 R C -0.654 175.112 176.300 -0.890 0.000 1.074 167 R CA -0.311 55.410 56.100 -0.633 0.000 1.105 167 R CB 1.156 30.875 30.300 -0.968 0.000 1.008 167 R HN 0.336 nan 8.270 nan 0.000 0.472 168 V N 1.184 120.635 119.914 -0.772 0.000 2.760 168 V HA 0.388 4.507 4.120 -0.001 0.000 0.309 168 V C -0.294 175.645 176.094 -0.259 0.000 1.077 168 V CA -0.747 61.280 62.300 -0.455 0.000 0.910 168 V CB 2.123 33.828 31.823 -0.196 0.000 1.008 168 V HN 0.996 nan 8.190 nan 0.000 0.424 169 S N 2.917 118.672 115.700 0.092 0.000 2.569 169 S HA 0.929 5.398 4.470 -0.001 0.000 0.280 169 S C -1.250 173.529 174.600 0.299 0.000 1.111 169 S CA -0.741 57.687 58.200 0.379 0.000 0.887 169 S CB 2.192 65.946 63.200 0.923 0.000 1.095 169 S HN 0.512 nan 8.310 nan 0.000 0.476 170 V N 1.315 121.393 119.914 0.273 0.000 2.876 170 V HA 0.634 4.753 4.120 -0.001 0.000 0.312 170 V C -0.743 175.509 176.094 0.264 0.000 1.085 170 V CA -0.586 61.767 62.300 0.088 0.000 0.945 170 V CB 1.870 33.708 31.823 0.025 0.000 1.017 170 V HN 1.026 nan 8.190 nan 0.000 0.428 171 E N 2.447 122.721 120.200 0.124 0.000 2.199 171 E HA 0.600 4.949 4.350 -0.001 0.000 0.265 171 E C -1.897 174.736 176.600 0.055 0.000 0.882 171 E CA -0.475 56.061 56.400 0.227 0.000 0.759 171 E CB 2.222 32.089 29.700 0.278 0.000 1.148 171 E HN 0.450 nan 8.360 nan 0.000 0.412 172 V N 5.307 125.239 119.914 0.030 0.000 2.293 172 V HA 0.145 4.264 4.120 -0.001 0.000 0.275 172 V C 0.522 176.661 176.094 0.074 0.000 1.021 172 V CA -0.204 62.080 62.300 -0.027 0.000 0.815 172 V CB 0.926 32.602 31.823 -0.245 0.000 1.025 172 V HN 0.844 nan 8.190 nan 0.000 0.448 173 E N 3.769 124.010 120.200 0.067 0.000 2.508 173 E HA 0.230 4.579 4.350 -0.001 0.000 0.217 173 E C 0.343 176.967 176.600 0.039 0.000 0.896 173 E CA -0.014 56.427 56.400 0.068 0.000 1.118 173 E CB 0.566 30.303 29.700 0.061 0.000 1.133 173 E HN 0.504 nan 8.360 nan 0.000 0.526 174 K N 2.390 122.808 120.400 0.029 0.000 2.159 174 K HA 0.288 4.607 4.320 -0.001 0.000 0.266 174 K C -2.349 174.260 176.600 0.016 0.000 0.975 174 K CA -2.250 54.031 56.287 -0.011 0.000 0.865 174 K CB 1.644 34.127 32.500 -0.028 0.000 1.087 174 K HN 0.018 nan 8.250 nan 0.000 0.446 175 P HA 0.054 nan 4.420 nan 0.000 0.231 175 P C -0.988 176.305 177.300 -0.012 0.000 1.811 175 P CA -0.177 62.944 63.100 0.036 0.000 1.051 175 P CB -0.156 31.347 31.700 -0.328 0.000 1.951 176 R N 0.938 121.341 120.500 -0.161 0.000 2.621 176 R HA 0.384 4.723 4.340 -0.001 0.000 0.292 176 R C 0.425 176.268 176.300 -0.761 0.000 0.969 176 R CA -0.708 55.204 56.100 -0.313 0.000 0.887 176 R CB 1.311 31.498 30.300 -0.187 0.000 1.180 176 R HN -0.100 nan 8.270 nan 0.000 0.450 177 E N 2.287 122.106 120.200 -0.634 0.000 2.097 177 E HA -0.258 4.092 4.350 -0.001 0.000 0.196 177 E C 1.514 177.769 176.600 -0.576 0.000 1.000 177 E CA 2.136 58.090 56.400 -0.743 0.000 0.804 177 E CB 0.168 29.729 29.700 -0.232 0.000 0.740 177 E HN 0.766 nan 8.360 nan 0.000 0.454 178 E N 1.246 121.245 120.200 -0.335 0.000 2.097 178 E HA -0.218 4.132 4.350 -0.001 0.000 0.196 178 E C 2.345 178.851 176.600 -0.157 0.000 1.000 178 E CA 1.135 57.426 56.400 -0.182 0.000 0.804 178 E CB -0.841 28.781 29.700 -0.130 0.000 0.740 178 E HN 0.320 nan 8.360 nan 0.000 0.454 179 L N -0.155 120.928 121.223 -0.233 0.000 2.191 179 L HA -0.113 4.226 4.340 -0.001 0.000 0.212 179 L C 2.581 179.509 176.870 0.097 0.000 1.103 179 L CA 0.798 55.581 54.840 -0.095 0.000 0.769 179 L CB -0.592 41.417 42.059 -0.084 0.000 0.908 179 L HN -0.028 nan 8.230 nan 0.000 0.438 180 F N 1.221 121.231 119.950 0.099 0.000 2.250 180 F HA -0.231 4.295 4.527 -0.001 0.000 0.301 180 F C 2.660 178.663 175.800 0.339 0.000 1.077 180 F CA 0.928 59.119 58.000 0.319 0.000 1.348 180 F CB -1.217 38.016 39.000 0.388 0.000 1.040 180 F HN 0.367 nan 8.300 nan 0.000 0.509 181 Q N 0.052 120.060 119.800 0.346 0.000 2.437 181 Q HA -0.115 4.224 4.340 -0.001 0.000 0.210 181 Q C 1.709 177.895 176.000 0.310 0.000 0.972 181 Q CA 1.133 57.109 55.803 0.288 0.000 0.903 181 Q CB -0.699 28.158 28.738 0.199 0.000 0.967 181 Q HN 0.420 nan 8.270 nan 0.000 0.486 182 L N -0.366 120.973 121.223 0.194 0.000 2.478 182 L HA 0.018 4.357 4.340 -0.001 0.000 0.223 182 L C 1.560 178.511 176.870 0.135 0.000 1.140 182 L CA 0.368 55.292 54.840 0.140 0.000 0.842 182 L CB -0.236 41.796 42.059 -0.045 0.000 0.953 182 L HN 0.175 nan 8.230 nan 0.000 0.452 183 F N 0.288 120.334 119.950 0.159 0.000 2.202 183 F HA -0.164 4.363 4.527 -0.001 0.000 0.301 183 F C 2.385 178.175 175.800 -0.016 0.000 1.082 183 F CA 1.221 59.258 58.000 0.062 0.000 1.313 183 F CB -0.499 38.516 39.000 0.025 0.000 1.024 183 F HN 0.095 nan 8.300 nan 0.000 0.495 184 G N -1.974 106.903 108.800 0.128 0.000 2.776 184 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.209 184 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.209 184 G C -0.337 174.239 174.900 -0.539 0.000 1.145 184 G CA 0.222 45.184 45.100 -0.230 0.000 0.791 184 G HN 0.258 nan 8.290 nan 0.000 0.530 185 Y N -1.228 119.070 120.300 -0.003 0.000 2.570 185 Y HA 0.585 5.135 4.550 -0.001 0.000 0.345 185 Y C 0.683 176.557 175.900 -0.044 0.000 1.014 185 Y CA -0.477 57.603 58.100 -0.033 0.000 1.063 185 Y CB 1.995 40.426 38.460 -0.049 0.000 1.272 185 Y HN 0.363 nan 8.280 nan 0.000 0.477 186 G N 1.539 110.398 108.800 0.099 0.000 2.716 186 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.686 186 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.686 186 G C -0.293 174.587 174.900 -0.033 0.000 1.337 186 G CA -0.273 44.835 45.100 0.013 0.000 0.829 186 G HN 0.679 nan 8.290 nan 0.000 0.599 187 D N -0.907 119.443 120.400 -0.084 0.000 2.234 187 D HA 0.068 4.707 4.640 -0.001 0.000 0.205 187 D C 1.158 177.433 176.300 -0.043 0.000 0.962 187 D CA 1.561 55.509 54.000 -0.087 0.000 0.855 187 D CB 0.530 41.229 40.800 -0.168 0.000 0.951 187 D HN 0.376 nan 8.370 nan 0.000 0.500 188 V N 1.486 121.388 119.914 -0.020 0.000 2.577 188 V HA 0.276 4.395 4.120 -0.001 0.000 0.303 188 V C -0.225 175.822 176.094 -0.078 0.000 1.042 188 V CA -0.818 61.454 62.300 -0.047 0.000 0.872 188 V CB 2.749 34.587 31.823 0.026 0.000 0.998 188 V HN -0.270 nan 8.190 nan 0.000 0.423 189 V N 5.071 124.903 119.914 -0.137 0.000 2.409 189 V HA 0.543 4.662 4.120 -0.001 0.000 0.291 189 V C -0.776 175.262 176.094 -0.094 0.000 1.020 189 V CA -0.461 61.821 62.300 -0.030 0.000 0.848 189 V CB 1.537 33.401 31.823 0.069 0.000 0.990 189 V HN 0.674 nan 8.190 nan 0.000 0.430 190 F N 3.815 123.882 119.950 0.195 0.000 2.415 190 F HA 0.637 5.163 4.527 -0.001 0.000 0.348 190 F C 0.142 176.048 175.800 0.177 0.000 1.119 190 F CA -0.608 57.526 58.000 0.222 0.000 1.069 190 F CB 1.860 41.012 39.000 0.254 0.000 1.124 190 F HN 0.300 nan 8.300 nan 0.000 0.472 191 V N 3.803 123.937 119.914 0.367 0.000 2.555 191 V HA 0.624 4.743 4.120 -0.001 0.000 0.302 191 V C -0.346 175.907 176.094 0.265 0.000 1.038 191 V CA -0.513 61.969 62.300 0.303 0.000 0.887 191 V CB 1.927 33.978 31.823 0.380 0.000 0.991 191 V HN 0.842 nan 8.190 nan 0.000 0.434 192 S N 4.749 120.565 115.700 0.193 0.000 2.632 192 S HA 0.307 4.776 4.470 -0.001 0.000 0.271 192 S C 1.088 175.715 174.600 0.045 0.000 1.260 192 S CA 0.183 58.447 58.200 0.106 0.000 1.010 192 S CB 1.269 64.504 63.200 0.059 0.000 0.965 192 S HN 0.943 nan 8.310 nan 0.000 0.534 193 K N 1.002 121.326 120.400 -0.127 0.000 2.113 193 K HA -0.258 4.062 4.320 -0.001 0.000 0.208 193 K C 1.523 177.960 176.600 -0.272 0.000 1.047 193 K CA 2.250 58.257 56.287 -0.466 0.000 0.928 193 K CB -0.550 31.424 32.500 -0.875 0.000 0.716 193 K HN 0.827 nan 8.250 nan 0.000 0.446 194 D N -0.527 119.797 120.400 -0.126 0.000 2.117 194 D HA -0.132 4.507 4.640 -0.001 0.000 0.198 194 D C 1.779 178.137 176.300 0.097 0.000 0.982 194 D CA 1.208 55.202 54.000 -0.009 0.000 0.828 194 D CB 0.203 40.981 40.800 -0.037 0.000 0.967 194 D HN 0.063 nan 8.370 nan 0.000 0.464 195 V N 0.599 120.563 119.914 0.083 0.000 2.358 195 V HA -0.188 3.931 4.120 -0.001 0.000 0.246 195 V C 2.498 178.746 176.094 0.257 0.000 1.047 195 V CA 1.698 64.097 62.300 0.165 0.000 1.035 195 V CB -0.794 31.162 31.823 0.221 0.000 0.658 195 V HN 0.354 nan 8.190 nan 0.000 0.452 196 A N -0.391 122.593 122.820 0.272 0.000 1.883 196 A HA -0.266 4.053 4.320 -0.001 0.000 0.217 196 A C 2.292 180.130 177.584 0.423 0.000 1.186 196 A CA 2.088 54.380 52.037 0.427 0.000 0.624 196 A CB -0.487 18.808 19.000 0.493 0.000 0.822 196 A HN 0.519 nan 8.150 nan 0.000 0.444 197 K N -1.394 119.198 120.400 0.319 0.000 2.063 197 K HA -0.214 4.106 4.320 -0.001 0.000 0.208 197 K C 1.958 178.662 176.600 0.172 0.000 1.048 197 K CA 1.885 58.323 56.287 0.253 0.000 0.928 197 K CB -0.341 32.260 32.500 0.170 0.000 0.713 197 K HN 0.650 nan 8.250 nan 0.000 0.442 198 H N 0.378 119.502 119.070 0.089 0.000 2.423 198 H HA -0.011 4.544 4.556 -0.001 0.000 0.297 198 H C 1.575 176.919 175.328 0.026 0.000 1.075 198 H CA 0.942 57.033 56.048 0.071 0.000 1.342 198 H CB -0.062 29.770 29.762 0.116 0.000 1.395 198 H HN 0.070 nan 8.280 nan 0.000 0.530 199 L N -0.877 120.414 121.223 0.113 0.000 2.610 199 L HA 0.127 4.466 4.340 -0.001 0.000 0.232 199 L C 1.229 177.825 176.870 -0.457 0.000 1.149 199 L CA 0.652 55.422 54.840 -0.117 0.000 0.872 199 L CB -0.110 41.908 42.059 -0.068 0.000 0.992 199 L HN 0.537 nan 8.230 nan 0.000 0.447 200 G N -0.348 108.279 108.800 -0.288 0.000 2.131 200 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.223 200 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.223 200 G C -0.107 174.612 174.900 -0.301 0.000 0.990 200 G CA -0.550 44.368 45.100 -0.302 0.000 0.671 200 G HN 0.141 nan 8.290 nan 0.000 0.521 201 F N 0.566 120.585 119.950 0.116 0.000 2.404 201 F HA 0.528 5.054 4.527 -0.001 0.000 0.339 201 F C 1.448 177.364 175.800 0.194 0.000 1.105 201 F CA -0.730 57.343 58.000 0.121 0.000 1.087 201 F CB 1.487 40.568 39.000 0.135 0.000 1.143 201 F HN 0.036 nan 8.300 nan 0.000 0.491 202 Q N 1.133 121.095 119.800 0.270 0.000 2.247 202 Q HA 0.185 4.525 4.340 -0.001 0.000 0.204 202 Q C -0.288 175.629 176.000 -0.139 0.000 0.872 202 Q CA 0.029 55.934 55.803 0.171 0.000 0.951 202 Q CB 0.621 29.411 28.738 0.086 0.000 1.099 202 Q HN 0.722 nan 8.270 nan 0.000 0.501 203 S N -2.675 112.738 115.700 -0.478 0.000 2.587 203 S HA 0.549 5.018 4.470 -0.001 0.000 0.269 203 S C 0.351 174.348 174.600 -1.006 0.000 1.154 203 S CA -0.315 57.171 58.200 -1.190 0.000 0.824 203 S CB 1.073 63.913 63.200 -0.600 0.000 1.118 203 S HN 0.005 nan 8.310 nan 0.000 0.462 204 A N 1.057 123.300 122.820 -0.962 0.000 1.908 204 A HA -0.094 4.225 4.320 -0.001 0.000 0.218 204 A C 2.004 179.502 177.584 -0.144 0.000 1.181 204 A CA 1.927 53.848 52.037 -0.194 0.000 0.627 204 A CB -1.006 18.014 19.000 0.033 0.000 0.818 204 A HN 0.912 nan 8.150 nan 0.000 0.445 205 E N 0.436 120.515 120.200 -0.202 0.000 2.031 205 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 205 E C 1.864 178.362 176.600 -0.170 0.000 0.994 205 E CA 1.697 58.008 56.400 -0.149 0.000 0.800 205 E CB -0.371 29.241 29.700 -0.148 0.000 0.752 205 E HN 0.735 nan 8.360 nan 0.000 0.447 206 E N 0.169 120.260 120.200 -0.180 0.000 2.097 206 E HA -0.214 4.136 4.350 -0.001 0.000 0.196 206 E C 2.014 178.333 176.600 -0.467 0.000 1.000 206 E CA 1.194 57.500 56.400 -0.156 0.000 0.804 206 E CB -0.151 29.567 29.700 0.031 0.000 0.740 206 E HN 0.347 nan 8.360 nan 0.000 0.454 207 A N 1.214 123.773 122.820 -0.435 0.000 1.872 207 A HA -0.103 4.216 4.320 -0.001 0.000 0.214 207 A C 2.218 179.519 177.584 -0.473 0.000 1.187 207 A CA 0.765 52.392 52.037 -0.683 0.000 0.614 207 A CB -0.554 18.410 19.000 -0.059 0.000 0.826 207 A HN 0.097 nan 8.150 nan 0.000 0.442 208 L N -0.875 120.230 121.223 -0.198 0.000 2.012 208 L HA -0.198 4.142 4.340 -0.001 0.000 0.210 208 L C 2.885 179.692 176.870 -0.105 0.000 1.073 208 L CA 1.326 56.117 54.840 -0.082 0.000 0.748 208 L CB -0.626 41.432 42.059 -0.002 0.000 0.891 208 L HN 0.328 nan 8.230 nan 0.000 0.431 209 R N 0.153 120.558 120.500 -0.158 0.000 2.092 209 R HA -0.071 4.269 4.340 -0.001 0.000 0.231 209 R C 2.208 178.421 176.300 -0.144 0.000 1.119 209 R CA 1.364 57.390 56.100 -0.123 0.000 0.970 209 R CB -1.071 29.163 30.300 -0.111 0.000 0.864 209 R HN 0.406 nan 8.270 nan 0.000 0.440 210 G N 0.008 108.612 108.800 -0.327 0.000 2.534 210 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.217 210 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.217 210 G C 1.340 176.111 174.900 -0.216 0.000 1.128 210 G CA 0.120 45.040 45.100 -0.299 0.000 0.784 210 G HN 0.211 nan 8.290 nan 0.000 0.542 211 L N -1.947 119.110 121.223 -0.277 0.000 2.781 211 L HA 0.308 4.648 4.340 -0.001 0.000 0.245 211 L C 1.986 178.735 176.870 -0.201 0.000 1.118 211 L CA -0.292 54.375 54.840 -0.289 0.000 0.918 211 L CB 0.173 41.991 42.059 -0.401 0.000 1.246 211 L HN 0.154 nan 8.230 nan 0.000 0.526 212 Y N 1.532 121.727 120.300 -0.174 0.000 2.315 212 Y HA -0.184 4.366 4.550 -0.001 0.000 0.288 212 Y C 2.199 178.043 175.900 -0.093 0.000 1.154 212 Y CA 1.522 59.558 58.100 -0.107 0.000 1.229 212 Y CB -0.148 38.265 38.460 -0.079 0.000 0.980 212 Y HN 0.143 nan 8.280 nan 0.000 0.540 213 G N 0.048 108.839 108.800 -0.015 0.000 2.485 213 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.221 213 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.221 213 G C 1.704 176.519 174.900 -0.142 0.000 1.115 213 G CA 0.707 45.779 45.100 -0.046 0.000 0.751 213 G HN 0.366 nan 8.290 nan 0.000 0.567 214 R N -0.041 120.328 120.500 -0.218 0.000 2.297 214 R HA 0.159 4.499 4.340 -0.001 0.000 0.197 214 R C 1.037 177.248 176.300 -0.148 0.000 0.943 214 R CA 0.202 56.187 56.100 -0.191 0.000 1.038 214 R CB 0.014 30.118 30.300 -0.327 0.000 0.957 214 R HN 0.434 nan 8.270 nan 0.000 0.484 215 V N -0.283 119.470 119.914 -0.268 0.000 3.134 215 V HA 0.366 4.485 4.120 -0.001 0.000 0.313 215 V C 0.330 176.271 176.094 -0.254 0.000 1.069 215 V CA -1.210 60.934 62.300 -0.259 0.000 1.048 215 V CB 1.311 32.886 31.823 -0.413 0.000 1.119 215 V HN 0.170 nan 8.190 nan 0.000 0.461 216 R N 1.336 121.713 120.500 -0.205 0.000 2.528 216 R HA 0.421 4.760 4.340 -0.001 0.000 0.271 216 R C 0.041 176.269 176.300 -0.121 0.000 1.056 216 R CA -0.726 55.274 56.100 -0.166 0.000 1.117 216 R CB 0.761 30.958 30.300 -0.172 0.000 1.085 216 R HN 0.879 nan 8.270 nan 0.000 0.530 217 K N 1.051 121.406 120.400 -0.075 0.000 2.491 217 K HA -0.008 4.312 4.320 -0.001 0.000 0.279 217 K C 0.531 177.127 176.600 -0.006 0.000 1.026 217 K CA 1.454 57.728 56.287 -0.022 0.000 1.070 217 K CB -0.113 32.380 32.500 -0.012 0.000 0.887 217 K HN 0.902 nan 8.250 nan 0.000 0.481 218 G N 1.834 110.659 108.800 0.043 0.000 2.175 218 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.244 218 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.244 218 G C 0.154 175.086 174.900 0.053 0.000 0.982 218 G CA 0.040 45.170 45.100 0.051 0.000 0.641 218 G HN 0.966 nan 8.290 nan 0.000 0.527 219 A N -0.370 122.466 122.820 0.026 0.000 2.332 219 A HA 0.721 5.040 4.320 -0.001 0.000 0.258 219 A C 0.415 178.059 177.584 0.100 0.000 1.087 219 A CA 0.347 52.388 52.037 0.007 0.000 0.802 219 A CB 1.106 20.060 19.000 -0.076 0.000 1.042 219 A HN 1.135 nan 8.150 nan 0.000 0.489 220 V N 2.226 122.183 119.914 0.073 0.000 2.398 220 V HA 0.359 4.478 4.120 -0.001 0.000 0.286 220 V C -0.418 175.713 176.094 0.063 0.000 1.026 220 V CA -0.441 61.927 62.300 0.114 0.000 0.868 220 V CB 1.148 33.010 31.823 0.066 0.000 0.982 220 V HN 0.753 nan 8.190 nan 0.000 0.443 221 L N 6.910 128.222 121.223 0.148 0.000 2.282 221 L HA 0.716 5.055 4.340 -0.001 0.000 0.288 221 L C -0.498 176.435 176.870 0.105 0.000 1.033 221 L CA 0.165 55.072 54.840 0.111 0.000 0.807 221 L CB 1.633 43.800 42.059 0.180 0.000 1.209 221 L HN 0.438 nan 8.230 nan 0.000 0.423 222 V N 4.526 124.481 119.914 0.068 0.000 2.588 222 V HA 0.509 4.628 4.120 -0.001 0.000 0.304 222 V C -0.783 175.489 176.094 0.297 0.000 1.042 222 V CA -0.600 61.796 62.300 0.161 0.000 0.877 222 V CB 1.684 33.554 31.823 0.079 0.000 0.996 222 V HN 0.915 nan 8.190 nan 0.000 0.425 223 C N 4.884 124.364 119.300 0.301 0.000 2.446 223 C HA 0.870 5.329 4.460 -0.001 0.000 0.329 223 C C 0.314 175.434 174.990 0.216 0.000 1.166 223 C CA -0.299 58.895 59.018 0.293 0.000 1.341 223 C CB 0.283 28.199 27.740 0.294 0.000 1.970 223 C HN 1.102 nan 8.230 nan 0.000 0.452 224 A N 5.017 127.878 122.820 0.068 0.000 2.306 224 A HA 0.752 5.072 4.320 -0.001 0.000 0.314 224 A C -0.518 177.094 177.584 0.046 0.000 1.164 224 A CA -0.358 51.563 52.037 -0.193 0.000 0.822 224 A CB 0.639 19.186 19.000 -0.754 0.000 1.130 224 A HN 1.032 nan 8.150 nan 0.000 0.496 225 W N 2.504 123.735 121.300 -0.114 0.000 1.380 225 W HA 0.433 5.093 4.660 -0.001 0.000 0.298 225 W C 0.527 177.025 176.519 -0.035 0.000 0.837 225 W CA 0.152 57.476 57.345 -0.035 0.000 2.343 225 W CB 0.394 29.862 29.460 0.013 0.000 2.070 225 W HN 1.357 nan 8.180 nan 0.000 0.500 226 A N 1.665 124.479 122.820 -0.009 0.000 5.236 226 A HA -0.396 3.923 4.320 -0.001 0.000 0.326 226 A C 1.539 179.159 177.584 0.059 0.000 1.825 226 A CA 2.358 54.392 52.037 -0.005 0.000 0.710 226 A CB -1.369 17.616 19.000 -0.024 0.000 1.383 226 A HN 0.496 nan 8.150 nan 0.000 0.386 227 E N 0.939 121.191 120.200 0.087 0.000 2.502 227 E HA 0.011 4.360 4.350 -0.001 0.000 0.194 227 E C 0.755 177.417 176.600 0.104 0.000 1.062 227 E CA 1.105 57.553 56.400 0.079 0.000 0.867 227 E CB -0.189 29.547 29.700 0.059 0.000 0.888 227 E HN 0.674 nan 8.360 nan 0.000 0.510 228 E N 1.424 121.729 120.200 0.174 0.000 2.463 228 E HA 0.167 4.516 4.350 -0.001 0.000 0.191 228 E C 1.042 177.753 176.600 0.185 0.000 1.083 228 E CA 0.560 57.064 56.400 0.174 0.000 0.872 228 E CB -0.160 29.648 29.700 0.180 0.000 0.966 228 E HN 0.417 nan 8.360 nan 0.000 0.491 229 G N 1.242 110.110 108.800 0.114 0.000 2.525 229 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.248 229 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.248 229 G C -0.303 174.606 174.900 0.016 0.000 1.238 229 G CA -0.172 44.944 45.100 0.028 0.000 0.926 229 G HN 0.630 nan 8.290 nan 0.000 0.574 230 A N -0.520 122.268 122.820 -0.054 0.000 2.515 230 A HA 0.724 5.044 4.320 -0.001 0.000 0.298 230 A C -1.196 176.442 177.584 0.090 0.000 1.059 230 A CA 0.040 52.095 52.037 0.031 0.000 0.698 230 A CB 1.781 20.800 19.000 0.033 0.000 1.289 230 A HN 0.801 nan 8.150 nan 0.000 0.404 231 D N 0.346 120.854 120.400 0.181 0.000 2.340 231 D HA 0.729 5.368 4.640 -0.001 0.000 0.240 231 D C -0.184 176.229 176.300 0.188 0.000 1.001 231 D CA 0.089 54.202 54.000 0.188 0.000 0.888 231 D CB 2.133 43.034 40.800 0.169 0.000 1.310 231 D HN 0.817 nan 8.370 nan 0.000 0.474 232 A N 0.755 123.668 122.820 0.155 0.000 2.423 232 A HA 0.744 5.064 4.320 -0.001 0.000 0.304 232 A C -1.635 176.001 177.584 0.085 0.000 1.104 232 A CA -0.648 51.468 52.037 0.131 0.000 0.757 232 A CB 1.488 20.566 19.000 0.129 0.000 1.313 232 A HN 0.380 nan 8.150 nan 0.000 0.423 233 L N 1.266 122.538 121.223 0.082 0.000 2.491 233 L HA 0.712 5.051 4.340 -0.001 0.000 0.267 233 L C 0.229 177.123 176.870 0.040 0.000 0.971 233 L CA 0.293 55.139 54.840 0.009 0.000 0.857 233 L CB 1.406 43.443 42.059 -0.036 0.000 1.226 233 L HN 0.995 nan 8.230 nan 0.000 0.408 234 G N 3.848 112.632 108.800 -0.027 0.000 2.583 234 G HA2 0.532 4.491 3.960 -0.001 0.000 0.280 234 G HA3 0.532 4.491 3.960 -0.001 0.000 0.280 234 G C -2.112 172.749 174.900 -0.064 0.000 1.376 234 G CA -0.718 44.406 45.100 0.040 0.000 1.043 234 G HN 0.524 nan 8.290 nan 0.000 0.538 235 P HA -0.022 nan 4.420 nan 0.000 0.226 235 P C 0.562 177.835 177.300 -0.045 0.000 1.153 235 P CA 1.210 64.348 63.100 0.063 0.000 0.777 235 P CB 0.148 31.904 31.700 0.094 0.000 0.794 236 D N -1.304 119.060 120.400 -0.061 0.000 2.340 236 D HA 0.098 4.737 4.640 -0.001 0.000 0.220 236 D C 1.483 177.723 176.300 -0.100 0.000 1.039 236 D CA 0.497 54.461 54.000 -0.061 0.000 0.866 236 D CB -0.817 39.964 40.800 -0.033 0.000 0.913 236 D HN 0.207 nan 8.370 nan 0.000 0.523 237 G N 0.325 109.018 108.800 -0.179 0.000 2.176 237 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.253 237 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.253 237 G C 0.230 175.041 174.900 -0.148 0.000 0.979 237 G CA 0.214 45.191 45.100 -0.205 0.000 0.641 237 G HN 0.570 nan 8.290 nan 0.000 0.530 238 K N 0.576 120.914 120.400 -0.104 0.000 2.285 238 K HA 0.531 4.850 4.320 -0.001 0.000 0.286 238 K C 0.147 176.716 176.600 -0.051 0.000 1.072 238 K CA -0.905 55.345 56.287 -0.063 0.000 0.913 238 K CB 0.443 32.922 32.500 -0.034 0.000 1.067 238 K HN 0.150 nan 8.250 nan 0.000 0.479 239 L N 6.677 127.874 121.223 -0.044 0.000 2.433 239 L HA 0.185 4.524 4.340 -0.001 0.000 0.275 239 L C -0.934 175.955 176.870 0.031 0.000 1.128 239 L CA 0.335 55.165 54.840 -0.016 0.000 0.875 239 L CB 0.188 42.230 42.059 -0.028 0.000 1.171 239 L HN 0.554 nan 8.230 nan 0.000 0.463 240 L N 5.187 126.448 121.223 0.063 0.000 2.375 240 L HA 0.546 4.885 4.340 -0.001 0.000 0.268 240 L C -0.655 176.322 176.870 0.177 0.000 1.058 240 L CA -0.757 54.145 54.840 0.103 0.000 0.803 240 L CB 1.403 43.516 42.059 0.090 0.000 1.212 240 L HN 0.693 nan 8.230 nan 0.000 0.451 241 H N 0.468 119.578 119.070 0.067 0.000 3.085 241 H HA 0.509 5.065 4.556 -0.001 0.000 0.356 241 H C -1.449 173.939 175.328 0.101 0.000 1.178 241 H CA -0.488 55.605 56.048 0.076 0.000 1.214 241 H CB 1.989 31.773 29.762 0.036 0.000 1.881 241 H HN 0.521 nan 8.280 nan 0.000 0.538 242 S N 3.557 118.867 115.700 -0.650 0.000 2.541 242 S HA 0.371 4.840 4.470 -0.001 0.000 0.280 242 S C -1.252 173.004 174.600 -0.574 0.000 1.112 242 S CA -0.977 57.001 58.200 -0.370 0.000 0.925 242 S CB 1.329 64.551 63.200 0.037 0.000 1.067 242 S HN 0.653 nan 8.310 nan 0.000 0.479 243 D N 2.569 122.818 120.400 -0.252 0.000 2.344 243 D HA 0.464 5.103 4.640 -0.001 0.000 0.244 243 D C 0.711 176.918 176.300 -0.156 0.000 1.134 243 D CA 0.100 54.013 54.000 -0.145 0.000 0.930 243 D CB 1.275 42.005 40.800 -0.116 0.000 1.175 243 D HN 0.819 nan 8.370 nan 0.000 0.437 244 A N 1.045 123.826 122.820 -0.065 0.000 2.507 244 A HA 0.162 4.482 4.320 -0.001 0.000 0.235 244 A C -0.265 177.251 177.584 -0.115 0.000 1.070 244 A CA 0.198 52.252 52.037 0.028 0.000 0.768 244 A CB -0.129 18.897 19.000 0.043 0.000 1.011 244 A HN 0.507 nan 8.150 nan 0.000 0.502 245 F N 2.383 122.344 119.950 0.019 0.000 2.389 245 F HA 0.264 4.790 4.527 -0.001 0.000 0.327 245 F C -1.770 174.037 175.800 0.011 0.000 1.204 245 F CA -1.686 56.324 58.000 0.016 0.000 1.209 245 F CB 0.872 39.879 39.000 0.012 0.000 1.460 245 F HN 0.373 nan 8.300 nan 0.000 0.537 246 P HA 0.070 nan 4.420 nan 0.000 0.267 246 P C -2.512 174.833 177.300 0.075 0.000 1.200 246 P CA -0.772 62.372 63.100 0.074 0.000 0.772 246 P CB 0.366 32.088 31.700 0.037 0.000 0.855 247 P HA 0.293 nan 4.420 nan 0.000 0.282 247 P C -1.917 175.401 177.300 0.030 0.000 1.259 247 P CA -1.872 61.254 63.100 0.043 0.000 0.826 247 P CB -0.352 31.364 31.700 0.027 0.000 1.064 248 P HA -0.174 nan 4.420 nan 0.000 0.222 248 P C 0.158 177.466 177.300 0.013 0.000 1.159 248 P CA 1.931 65.043 63.100 0.019 0.000 0.920 248 P CB -0.003 31.707 31.700 0.016 0.000 0.793 249 R N -2.991 117.515 120.500 0.009 0.000 2.668 249 R HA 0.570 4.910 4.340 -0.001 0.000 0.272 249 R C -1.628 174.673 176.300 0.002 0.000 1.019 249 R CA -0.985 55.118 56.100 0.005 0.000 0.894 249 R CB 1.021 31.323 30.300 0.003 0.000 1.228 249 R HN -0.336 nan 8.270 nan 0.000 0.460 250 V N 3.468 123.382 119.914 -0.000 0.000 2.455 250 V HA 0.076 4.195 4.120 -0.001 0.000 0.273 250 V C 0.622 176.708 176.094 -0.014 0.000 1.045 250 V CA -0.035 62.262 62.300 -0.006 0.000 0.976 250 V CB 1.323 33.144 31.823 -0.004 0.000 0.993 250 V HN 0.767 nan 8.190 nan 0.000 0.475 251 V N 3.120 123.021 119.914 -0.022 0.000 3.013 251 V HA 0.268 4.388 4.120 -0.001 0.000 0.238 251 V C 0.227 176.296 176.094 -0.042 0.000 1.161 251 V CA 0.578 62.860 62.300 -0.029 0.000 1.170 251 V CB 0.507 32.312 31.823 -0.031 0.000 0.917 251 V HN 0.935 nan 8.190 nan 0.000 0.478 252 D N -0.609 119.758 120.400 -0.055 0.000 2.318 252 D HA 0.198 4.838 4.640 -0.001 0.000 0.233 252 D C 0.699 176.949 176.300 -0.084 0.000 1.348 252 D CA 0.556 54.510 54.000 -0.077 0.000 0.983 252 D CB 1.372 42.107 40.800 -0.109 0.000 1.416 252 D HN 0.232 nan 8.370 nan 0.000 0.558 253 T N 0.529 115.045 114.554 -0.063 0.000 3.081 253 T HA 0.137 4.487 4.350 -0.001 0.000 0.255 253 T C 1.158 175.823 174.700 -0.059 0.000 1.113 253 T CA -0.212 61.856 62.100 -0.052 0.000 1.082 253 T CB -0.099 68.748 68.868 -0.035 0.000 0.939 253 T HN 0.245 nan 8.240 nan 0.000 0.506 254 L N 2.628 123.803 121.223 -0.079 0.000 2.660 254 L HA 0.351 4.690 4.340 -0.001 0.000 0.272 254 L C 1.424 178.242 176.870 -0.086 0.000 1.194 254 L CA 1.692 56.487 54.840 -0.075 0.000 0.945 254 L CB -0.369 41.635 42.059 -0.092 0.000 1.212 254 L HN 0.602 nan 8.230 nan 0.000 0.490 255 G N 2.476 111.276 108.800 -0.001 0.000 2.132 255 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.234 255 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.234 255 G C 0.936 175.920 174.900 0.140 0.000 0.989 255 G CA 0.435 45.597 45.100 0.104 0.000 0.676 255 G HN 0.967 nan 8.290 nan 0.000 0.522 256 A N 0.032 122.888 122.820 0.061 0.000 1.970 256 A HA 0.427 4.746 4.320 -0.001 0.000 0.216 256 A C 2.689 180.332 177.584 0.098 0.000 1.170 256 A CA 1.995 54.077 52.037 0.075 0.000 0.645 256 A CB -0.720 18.296 19.000 0.027 0.000 0.816 256 A HN 1.548 nan 8.150 nan 0.000 0.447 257 G N -0.047 108.794 108.800 0.068 0.000 2.432 257 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.219 257 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.219 257 G C 1.086 176.039 174.900 0.090 0.000 1.135 257 G CA 1.175 46.323 45.100 0.079 0.000 0.767 257 G HN 0.473 nan 8.290 nan 0.000 0.550 258 D N 0.167 120.607 120.400 0.067 0.000 2.183 258 D HA -0.046 4.593 4.640 -0.001 0.000 0.203 258 D C 2.603 178.886 176.300 -0.029 0.000 0.969 258 D CA 1.179 55.184 54.000 0.009 0.000 0.842 258 D CB -0.270 40.561 40.800 0.051 0.000 0.957 258 D HN 0.221 nan 8.370 nan 0.000 0.484 259 T N 0.682 115.275 114.554 0.066 0.000 2.857 259 T HA -0.101 4.248 4.350 -0.001 0.000 0.266 259 T C 1.665 176.358 174.700 -0.012 0.000 1.048 259 T CA 0.376 62.493 62.100 0.030 0.000 1.139 259 T CB -0.325 68.625 68.868 0.136 0.000 0.874 259 T HN 0.081 nan 8.240 nan 0.000 0.455 260 F N 3.352 123.253 119.950 -0.082 0.000 2.026 260 F HA -0.186 4.340 4.527 -0.001 0.000 0.296 260 F C 2.072 177.782 175.800 -0.151 0.000 1.133 260 F CA 1.388 59.341 58.000 -0.078 0.000 1.188 260 F CB -0.600 38.386 39.000 -0.024 0.000 0.968 260 F HN 0.022 nan 8.300 nan 0.000 0.476 261 N N 1.023 119.547 118.700 -0.293 0.000 2.021 261 N HA -0.269 4.470 4.740 -0.001 0.000 0.198 261 N C 1.974 177.125 175.510 -0.599 0.000 1.041 261 N CA 2.049 54.622 53.050 -0.796 0.000 0.862 261 N CB -1.281 36.671 38.487 -0.892 0.000 1.048 261 N HN 0.458 nan 8.380 nan 0.000 0.427 262 A N 0.431 123.007 122.820 -0.407 0.000 1.940 262 A HA -0.104 4.216 4.320 -0.001 0.000 0.219 262 A C 2.495 179.968 177.584 -0.185 0.000 1.176 262 A CA 1.930 53.783 52.037 -0.305 0.000 0.631 262 A CB -0.711 18.140 19.000 -0.248 0.000 0.814 262 A HN 0.319 nan 8.150 nan 0.000 0.446 263 S N -0.526 115.076 115.700 -0.164 0.000 2.368 263 S HA -0.109 4.360 4.470 -0.001 0.000 0.224 263 S C 1.910 176.574 174.600 0.105 0.000 1.029 263 S CA 1.288 59.507 58.200 0.032 0.000 0.988 263 S CB -0.500 62.597 63.200 -0.170 0.000 0.838 263 S HN 0.342 nan 8.310 nan 0.000 0.462 264 V N 2.388 122.203 119.914 -0.165 0.000 2.233 264 V HA -0.214 3.906 4.120 -0.001 0.000 0.247 264 V C 2.127 178.176 176.094 -0.076 0.000 1.050 264 V CA 1.780 64.022 62.300 -0.095 0.000 1.010 264 V CB -0.691 31.074 31.823 -0.096 0.000 0.637 264 V HN 0.428 nan 8.190 nan 0.000 0.444 265 I N -0.887 119.584 120.570 -0.165 0.000 2.145 265 I HA -0.337 3.833 4.170 -0.001 0.000 0.244 265 I C 2.320 178.107 176.117 -0.550 0.000 1.075 265 I CA 2.238 63.212 61.300 -0.544 0.000 1.332 265 I CB -0.474 37.132 38.000 -0.658 0.000 1.033 265 I HN 0.346 nan 8.210 nan 0.000 0.410 266 F N 1.064 120.784 119.950 -0.382 0.000 2.046 266 F HA -0.319 4.207 4.527 -0.001 0.000 0.297 266 F C 2.876 178.523 175.800 -0.254 0.000 1.123 266 F CA 2.072 59.907 58.000 -0.274 0.000 1.199 266 F CB -0.730 38.194 39.000 -0.126 0.000 0.972 266 F HN -0.022 nan 8.300 nan 0.000 0.474 267 S N 0.419 115.972 115.700 -0.245 0.000 2.359 267 S HA -0.235 4.235 4.470 -0.001 0.000 0.222 267 S C 2.206 176.626 174.600 -0.300 0.000 1.038 267 S CA 1.948 59.930 58.200 -0.364 0.000 1.051 267 S CB -0.731 62.371 63.200 -0.163 0.000 0.944 267 S HN 0.433 nan 8.310 nan 0.000 0.433 268 L N 1.476 122.591 121.223 -0.180 0.000 2.012 268 L HA -0.140 4.199 4.340 -0.001 0.000 0.210 268 L C 2.849 179.700 176.870 -0.032 0.000 1.073 268 L CA 1.721 56.534 54.840 -0.045 0.000 0.748 268 L CB -0.876 41.255 42.059 0.120 0.000 0.891 268 L HN 0.525 nan 8.230 nan 0.000 0.431 269 S N -1.014 114.573 115.700 -0.187 0.000 2.419 269 S HA -0.192 4.277 4.470 -0.001 0.000 0.233 269 S C 1.703 176.215 174.600 -0.147 0.000 1.016 269 S CA 0.777 58.946 58.200 -0.051 0.000 0.974 269 S CB -0.277 62.822 63.200 -0.170 0.000 0.786 269 S HN 0.438 nan 8.310 nan 0.000 0.492 270 Q N 0.785 120.382 119.800 -0.338 0.000 2.373 270 Q HA 0.229 4.569 4.340 -0.001 0.000 0.206 270 Q C 1.335 177.223 176.000 -0.185 0.000 0.942 270 Q CA 0.557 56.159 55.803 -0.334 0.000 0.953 270 Q CB -0.237 28.169 28.738 -0.554 0.000 1.022 270 Q HN 0.832 nan 8.270 nan 0.000 0.502 271 G N 1.826 110.564 108.800 -0.103 0.000 2.153 271 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.252 271 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.252 271 G C 0.186 175.050 174.900 -0.059 0.000 0.994 271 G CA 0.081 45.151 45.100 -0.051 0.000 0.698 271 G HN 0.145 nan 8.290 nan 0.000 0.521 272 R N 0.573 121.017 120.500 -0.093 0.000 2.649 272 R HA 0.571 4.910 4.340 -0.001 0.000 0.270 272 R C 1.097 177.382 176.300 -0.025 0.000 1.105 272 R CA 0.224 56.279 56.100 -0.075 0.000 1.193 272 R CB 0.280 30.508 30.300 -0.120 0.000 1.120 272 R HN 0.693 nan 8.270 nan 0.000 0.561 273 S N -1.097 114.599 115.700 -0.007 0.000 2.617 273 S HA 0.109 4.579 4.470 -0.001 0.000 0.269 273 S C 1.517 176.137 174.600 0.034 0.000 1.292 273 S CA -0.894 57.317 58.200 0.018 0.000 1.010 273 S CB 1.126 64.338 63.200 0.021 0.000 0.944 273 S HN 0.267 nan 8.310 nan 0.000 0.536 274 V N 1.566 121.510 119.914 0.050 0.000 2.317 274 V HA -0.243 3.876 4.120 -0.001 0.000 0.251 274 V C 2.950 179.090 176.094 0.077 0.000 1.065 274 V CA 2.567 64.907 62.300 0.067 0.000 1.049 274 V CB -1.233 30.631 31.823 0.069 0.000 0.651 274 V HN 1.007 nan 8.190 nan 0.000 0.450 275 Q N 0.382 120.224 119.800 0.070 0.000 2.084 275 Q HA -0.220 4.119 4.340 -0.001 0.000 0.202 275 Q C 2.039 178.095 176.000 0.093 0.000 0.978 275 Q CA 2.140 57.993 55.803 0.083 0.000 0.844 275 Q CB -0.279 28.502 28.738 0.072 0.000 0.898 275 Q HN 0.751 nan 8.270 nan 0.000 0.426 276 E N -0.320 119.923 120.200 0.071 0.000 2.106 276 E HA -0.115 4.235 4.350 -0.001 0.000 0.192 276 E C 1.939 178.597 176.600 0.097 0.000 0.984 276 E CA 0.881 57.323 56.400 0.070 0.000 0.806 276 E CB -0.265 29.448 29.700 0.021 0.000 0.750 276 E HN 0.481 nan 8.360 nan 0.000 0.458 277 A N 1.538 124.403 122.820 0.076 0.000 1.877 277 A HA -0.174 4.145 4.320 -0.001 0.000 0.216 277 A C 2.212 179.874 177.584 0.130 0.000 1.186 277 A CA 1.019 53.111 52.037 0.092 0.000 0.620 277 A CB -0.701 18.331 19.000 0.054 0.000 0.822 277 A HN 0.175 nan 8.150 nan 0.000 0.443 278 L N -1.053 120.257 121.223 0.145 0.000 2.012 278 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 278 L C 2.908 179.924 176.870 0.242 0.000 1.073 278 L CA 2.074 57.043 54.840 0.215 0.000 0.748 278 L CB -0.418 41.760 42.059 0.199 0.000 0.891 278 L HN 0.544 nan 8.230 nan 0.000 0.431 279 R N -0.581 120.041 120.500 0.205 0.000 2.062 279 R HA -0.229 4.110 4.340 -0.001 0.000 0.231 279 R C 2.439 178.806 176.300 0.111 0.000 1.136 279 R CA 1.725 57.953 56.100 0.214 0.000 0.948 279 R CB -0.532 29.889 30.300 0.202 0.000 0.845 279 R HN 0.162 nan 8.270 nan 0.000 0.430 280 F N 1.176 121.109 119.950 -0.030 0.000 2.065 280 F HA -0.148 4.378 4.527 -0.001 0.000 0.298 280 F C 2.079 177.836 175.800 -0.072 0.000 1.112 280 F CA 2.142 60.095 58.000 -0.080 0.000 1.212 280 F CB -0.959 38.017 39.000 -0.040 0.000 0.975 280 F HN 0.183 nan 8.300 nan 0.000 0.476 281 G N -0.777 108.011 108.800 -0.020 0.000 2.469 281 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.219 281 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.219 281 G C 1.791 176.757 174.900 0.110 0.000 1.150 281 G CA 1.199 46.207 45.100 -0.152 0.000 0.763 281 G HN 0.535 nan 8.290 nan 0.000 0.561 282 C N 0.070 119.509 119.300 0.232 0.000 2.435 282 C HA 0.019 4.478 4.460 -0.001 0.000 0.279 282 C C 2.997 177.998 174.990 0.018 0.000 1.321 282 C CA 0.943 60.129 59.018 0.280 0.000 1.752 282 C CB -0.806 27.199 27.740 0.440 0.000 1.959 282 C HN 0.550 nan 8.230 nan 0.000 0.500 283 Q N -0.015 119.531 119.800 -0.424 0.000 2.016 283 Q HA -0.137 4.202 4.340 -0.001 0.000 0.200 283 Q C 2.342 178.130 176.000 -0.353 0.000 0.978 283 Q CA 1.501 56.907 55.803 -0.661 0.000 0.833 283 Q CB -0.294 27.959 28.738 -0.809 0.000 0.895 283 Q HN 0.536 nan 8.270 nan 0.000 0.427 284 V N 1.171 120.823 119.914 -0.437 0.000 2.343 284 V HA -0.265 3.854 4.120 -0.001 0.000 0.247 284 V C 2.271 178.281 176.094 -0.140 0.000 1.051 284 V CA 1.796 63.887 62.300 -0.347 0.000 1.036 284 V CB -1.004 30.505 31.823 -0.522 0.000 0.654 284 V HN 0.396 nan 8.190 nan 0.000 0.451 285 A N 0.561 123.346 122.820 -0.058 0.000 1.933 285 A HA -0.062 4.257 4.320 -0.001 0.000 0.218 285 A C 2.408 180.014 177.584 0.036 0.000 1.175 285 A CA 1.889 53.952 52.037 0.045 0.000 0.628 285 A CB -1.126 17.966 19.000 0.154 0.000 0.814 285 A HN 0.520 nan 8.150 nan 0.000 0.444 286 G N -0.383 108.444 108.800 0.045 0.000 2.402 286 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.216 286 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.216 286 G C 1.628 176.548 174.900 0.033 0.000 1.162 286 G CA 1.245 46.387 45.100 0.071 0.000 0.777 286 G HN 0.555 nan 8.290 nan 0.000 0.539 287 K N 0.496 120.894 120.400 -0.003 0.000 2.020 287 K HA -0.126 4.194 4.320 -0.001 0.000 0.212 287 K C 2.474 179.067 176.600 -0.013 0.000 1.050 287 K CA 1.588 57.867 56.287 -0.015 0.000 0.929 287 K CB -0.140 32.331 32.500 -0.049 0.000 0.714 287 K HN 0.111 nan 8.250 nan 0.000 0.443 288 K N 0.583 120.976 120.400 -0.012 0.000 2.160 288 K HA -0.178 4.141 4.320 -0.001 0.000 0.206 288 K C 1.869 178.445 176.600 -0.040 0.000 1.047 288 K CA 1.775 58.054 56.287 -0.013 0.000 0.930 288 K CB -0.539 31.980 32.500 0.030 0.000 0.720 288 K HN 0.334 nan 8.250 nan 0.000 0.450 289 C N -0.155 119.133 119.300 -0.020 0.000 2.432 289 C HA -0.025 4.435 4.460 -0.001 0.000 0.282 289 C C 2.363 177.337 174.990 -0.026 0.000 1.388 289 C CA 0.985 59.988 59.018 -0.025 0.000 1.777 289 C CB -1.087 26.650 27.740 -0.004 0.000 1.882 289 C HN 0.637 nan 8.230 nan 0.000 0.520 290 G N -1.142 107.648 108.800 -0.017 0.000 3.042 290 G HA2 0.338 4.298 3.960 -0.001 0.000 0.212 290 G HA3 0.338 4.298 3.960 -0.001 0.000 0.212 290 G C 0.082 174.966 174.900 -0.026 0.000 1.166 290 G CA 0.317 45.407 45.100 -0.015 0.000 0.767 290 G HN 0.294 nan 8.290 nan 0.000 0.546 291 L N -0.279 120.918 121.223 -0.043 0.000 2.342 291 L HA 0.494 4.834 4.340 -0.001 0.000 0.271 291 L C -0.328 176.491 176.870 -0.085 0.000 1.008 291 L CA -1.404 53.404 54.840 -0.053 0.000 0.818 291 L CB 2.167 44.197 42.059 -0.048 0.000 1.296 291 L HN -0.026 nan 8.230 nan 0.000 0.427 292 Q N 1.853 121.608 119.800 -0.076 0.000 2.323 292 Q HA 0.547 4.886 4.340 -0.001 0.000 0.257 292 Q C 0.425 176.345 176.000 -0.133 0.000 1.022 292 Q CA 0.917 56.663 55.803 -0.095 0.000 0.919 292 Q CB 0.372 29.075 28.738 -0.059 0.000 1.220 292 Q HN 0.839 nan 8.270 nan 0.000 0.427 293 G N 2.997 111.653 108.800 -0.240 0.000 2.539 293 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.256 293 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.256 293 G C -0.095 174.541 174.900 -0.440 0.000 1.233 293 G CA 0.067 44.935 45.100 -0.386 0.000 0.936 293 G HN 0.599 nan 8.290 nan 0.000 0.571 294 F N 0.630 120.558 119.950 -0.036 0.000 2.706 294 F HA 0.289 4.816 4.527 -0.001 0.000 0.308 294 F C 2.128 177.901 175.800 -0.045 0.000 1.095 294 F CA 0.406 58.378 58.000 -0.046 0.000 1.244 294 F CB 0.235 39.202 39.000 -0.056 0.000 1.063 294 F HN 0.369 nan 8.300 nan 0.000 0.582 295 D N 0.609 121.068 120.400 0.100 0.000 2.106 295 D HA -0.157 4.483 4.640 -0.001 0.000 0.191 295 D C 2.248 178.569 176.300 0.035 0.000 0.997 295 D CA 1.792 55.825 54.000 0.055 0.000 0.834 295 D CB -0.313 40.502 40.800 0.025 0.000 0.956 295 D HN 0.332 nan 8.370 nan 0.000 0.448 296 G N 0.579 109.391 108.800 0.021 0.000 3.371 296 G HA2 0.122 4.082 3.960 -0.001 0.000 0.248 296 G HA3 0.122 4.082 3.960 -0.001 0.000 0.248 296 G C 1.590 176.493 174.900 0.005 0.000 1.161 296 G CA -0.163 44.942 45.100 0.008 0.000 0.796 296 G HN 0.389 nan 8.290 nan 0.000 0.539 297 I N -0.528 120.053 120.570 0.019 0.000 2.614 297 I HA 0.040 4.210 4.170 -0.001 0.000 0.258 297 I C 1.430 177.529 176.117 -0.030 0.000 1.189 297 I CA 0.195 61.494 61.300 -0.002 0.000 1.462 297 I CB -1.173 36.842 38.000 0.026 0.000 1.092 297 I HN 0.102 nan 8.210 nan 0.000 0.442 298 V N 0.000 119.902 119.914 -0.020 0.000 2.409 298 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 298 V CA 0.000 62.286 62.300 -0.023 0.000 1.235 298 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 298 V HN 0.000 nan 8.190 nan 0.000 0.556