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 3a5n_1_C DATA FIRST_RESID 6 DATA SEQUENCE QALVIDNGSG MCKAGFAGDD APRAVFPSIV GRPRHXXXXX XXXXXDSYVG DATA SEQUENCE DEAQSKRGIL TLKYPIEXGI VTNWDDMEKI WHHTFYNELR VAPEEHPVLL DATA SEQUENCE TEAALNPKAN REKMTQIMFE TFNTPAMYVA IQAVLSLYAS GRTTGIVMDS DATA SEQUENCE GDGVSHTVPI YEGYALPHAI LRLDLAGRDL TDYMMKILTE RGYSFTTTAA DATA SEQUENCE AAIVRDIKEK LAYVALDFEA EMQTAASSSA LEKSYELPDG QVITIGNERF DATA SEQUENCE RCPEALFQPS FLGMESAGIH ETTYNSIMKC DVDIRKDLYG NVVLSGGTTM DATA SEQUENCE FPGIADRMNK ELTALAPSTM KIKIIAPPER KYSVWIGGSI LASLSTFQQM DATA SEQUENCE WISKEEYDES GPSIVHRKCF 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.160 176.000 0.266 0.000 1.003 6 Q CA 0.000 55.943 55.803 0.234 0.000 1.022 6 Q CB 0.000 28.925 28.738 0.311 0.000 1.108 7 A N 3.578 126.513 122.820 0.192 0.000 2.386 7 A HA 0.711 5.028 4.320 -0.005 0.000 0.248 7 A C -0.551 177.097 177.584 0.107 0.000 1.082 7 A CA -0.178 51.947 52.037 0.146 0.000 0.789 7 A CB 0.438 19.627 19.000 0.316 0.000 1.025 7 A HN 0.665 nan 8.150 nan 0.000 0.490 8 L N 1.278 122.514 121.223 0.021 0.000 2.334 8 L HA 0.620 4.957 4.340 -0.005 0.000 0.272 8 L C -0.783 176.074 176.870 -0.022 0.000 1.020 8 L CA -0.926 53.865 54.840 -0.081 0.000 0.812 8 L CB 1.748 43.715 42.059 -0.152 0.000 1.264 8 L HN 0.383 nan 8.230 nan 0.000 0.439 9 V N 3.461 123.348 119.914 -0.044 0.000 2.483 9 V HA 0.482 4.599 4.120 -0.005 0.000 0.297 9 V C -0.267 175.887 176.094 0.099 0.000 1.027 9 V CA -0.264 61.969 62.300 -0.111 0.000 0.855 9 V CB 1.954 33.405 31.823 -0.621 0.000 0.995 9 V HN 0.493 nan 8.190 nan 0.000 0.424 10 I N 3.718 124.330 120.570 0.069 0.000 2.436 10 I HA 0.490 4.657 4.170 -0.005 0.000 0.289 10 I C -1.077 175.143 176.117 0.171 0.000 1.010 10 I CA -0.386 61.000 61.300 0.143 0.000 1.098 10 I CB 2.161 40.191 38.000 0.050 0.000 1.266 10 I HN 0.542 nan 8.210 nan 0.000 0.434 11 D N 5.531 126.070 120.400 0.233 0.000 2.462 11 D HA 0.286 4.923 4.640 -0.005 0.000 0.245 11 D C -0.839 175.538 176.300 0.128 0.000 1.122 11 D CA -0.440 53.676 54.000 0.192 0.000 0.864 11 D CB 0.736 41.694 40.800 0.264 0.000 1.098 11 D HN 0.389 nan 8.370 nan 0.000 0.541 12 N N 2.195 120.972 118.700 0.130 0.000 2.414 12 N HA 0.571 5.308 4.740 -0.005 0.000 0.256 12 N C 0.104 175.630 175.510 0.026 0.000 1.029 12 N CA -0.464 52.626 53.050 0.066 0.000 0.948 12 N CB 1.758 40.321 38.487 0.126 0.000 1.102 12 N HN 0.398 nan 8.380 nan 0.000 0.496 13 G N -0.142 108.647 108.800 -0.019 0.000 2.597 13 G HA2 0.210 4.167 3.960 -0.005 0.000 0.317 13 G HA3 0.210 4.167 3.960 -0.005 0.000 0.317 13 G C 0.503 175.386 174.900 -0.028 0.000 1.230 13 G CA -0.593 44.500 45.100 -0.012 0.000 0.996 13 G HN 0.462 nan 8.290 nan 0.000 0.490 14 S N -0.417 115.272 115.700 -0.018 0.000 2.382 14 S HA -0.084 4.383 4.470 -0.005 0.000 0.228 14 S C 2.210 176.831 174.600 0.035 0.000 1.027 14 S CA 1.619 59.807 58.200 -0.019 0.000 0.991 14 S CB -0.125 63.039 63.200 -0.060 0.000 0.823 14 S HN 0.809 nan 8.310 nan 0.000 0.469 15 G N -0.164 108.648 108.800 0.021 0.000 2.641 15 G HA2 0.313 4.270 3.960 -0.005 0.000 0.207 15 G HA3 0.313 4.270 3.960 -0.005 0.000 0.207 15 G C 0.262 175.179 174.900 0.029 0.000 1.137 15 G CA -0.003 45.140 45.100 0.072 0.000 0.824 15 G HN 0.223 nan 8.290 nan 0.000 0.547 16 M N 0.335 119.911 119.600 -0.040 0.000 2.393 16 M HA 0.362 4.839 4.480 -0.005 0.000 0.299 16 M C -1.336 174.842 176.300 -0.202 0.000 1.103 16 M CA -1.157 54.072 55.300 -0.117 0.000 0.910 16 M CB 1.312 33.883 32.600 -0.048 0.000 1.659 16 M HN -0.004 nan 8.290 nan 0.000 0.445 17 C N 3.733 122.759 119.300 -0.458 0.000 2.307 17 C HA 0.656 5.113 4.460 -0.005 0.000 0.340 17 C C -0.230 174.512 174.990 -0.412 0.000 1.275 17 C CA -0.345 58.353 59.018 -0.534 0.000 1.811 17 C CB -0.271 26.822 27.740 -1.078 0.000 2.372 17 C HN 0.778 nan 8.230 nan 0.000 0.531 18 K N 4.110 124.421 120.400 -0.148 0.000 2.235 18 K HA 0.793 5.110 4.320 -0.005 0.000 0.266 18 K C -0.387 176.200 176.600 -0.022 0.000 0.980 18 K CA 0.164 56.379 56.287 -0.120 0.000 0.849 18 K CB 1.646 34.142 32.500 -0.006 0.000 1.098 18 K HN 0.860 nan 8.250 nan 0.000 0.445 19 A N 1.396 124.138 122.820 -0.131 0.000 2.515 19 A HA 0.926 5.243 4.320 -0.005 0.000 0.298 19 A C -0.525 177.016 177.584 -0.072 0.000 1.059 19 A CA -0.171 51.897 52.037 0.051 0.000 0.698 19 A CB 1.809 20.838 19.000 0.050 0.000 1.289 19 A HN 0.698 nan 8.150 nan 0.000 0.404 20 G N -0.591 108.327 108.800 0.197 0.000 2.427 20 G HA2 0.564 4.521 3.960 -0.005 0.000 0.306 20 G HA3 0.564 4.521 3.960 -0.005 0.000 0.306 20 G C -1.814 173.127 174.900 0.069 0.000 1.280 20 G CA -0.591 44.595 45.100 0.144 0.000 0.837 20 G HN 0.623 nan 8.290 nan 0.000 0.482 21 F N 1.489 121.677 119.950 0.397 0.000 2.444 21 F HA 0.655 5.180 4.527 -0.004 0.000 0.342 21 F C 0.983 176.903 175.800 0.200 0.000 1.121 21 F CA -0.312 57.812 58.000 0.207 0.000 0.997 21 F CB 2.046 41.111 39.000 0.109 0.000 1.130 21 F HN 0.660 nan 8.300 nan 0.000 0.454 22 A N 2.354 125.276 122.820 0.170 0.000 2.584 22 A HA 0.371 4.688 4.320 -0.005 0.000 0.239 22 A C 1.308 178.953 177.584 0.101 0.000 1.043 22 A CA 1.044 53.091 52.037 0.016 0.000 0.756 22 A CB -0.836 18.173 19.000 0.015 0.000 0.963 22 A HN 1.625 nan 8.150 nan 0.000 0.511 23 G N 2.167 111.000 108.800 0.054 0.000 2.213 23 G HA2 -0.171 3.786 3.960 -0.005 0.000 0.226 23 G HA3 -0.171 3.786 3.960 -0.005 0.000 0.226 23 G C -0.086 174.897 174.900 0.137 0.000 0.992 23 G CA 0.288 45.435 45.100 0.079 0.000 0.632 23 G HN 0.816 nan 8.290 nan 0.000 0.511 24 D N 0.849 121.402 120.400 0.255 0.000 2.283 24 D HA 0.465 5.102 4.640 -0.005 0.000 0.248 24 D C 1.072 177.578 176.300 0.344 0.000 1.072 24 D CA 0.191 54.356 54.000 0.276 0.000 0.929 24 D CB 1.061 42.064 40.800 0.338 0.000 1.182 24 D HN 0.298 nan 8.370 nan 0.000 0.433 25 D N -0.756 119.780 120.400 0.226 0.000 2.340 25 D HA 0.265 4.902 4.640 -0.005 0.000 0.220 25 D C -0.258 176.183 176.300 0.234 0.000 1.039 25 D CA -0.321 53.810 54.000 0.220 0.000 0.866 25 D CB 0.165 41.036 40.800 0.119 0.000 0.913 25 D HN 0.301 nan 8.370 nan 0.000 0.523 26 A N 0.294 123.186 122.820 0.120 0.000 2.594 26 A HA 0.565 4.882 4.320 -0.005 0.000 0.296 26 A C -2.976 174.034 177.584 -0.956 0.000 1.061 26 A CA -1.445 50.440 52.037 -0.254 0.000 0.689 26 A CB 1.164 20.053 19.000 -0.186 0.000 1.280 26 A HN -0.074 nan 8.150 nan 0.000 0.406 27 P HA 0.138 nan 4.420 nan 0.000 0.265 27 P C 0.316 177.147 177.300 -0.782 0.000 1.193 27 P CA 0.076 62.134 63.100 -1.736 0.000 0.765 27 P CB 0.871 31.579 31.700 -1.654 0.000 0.823 28 R N 3.016 123.237 120.500 -0.465 0.000 2.115 28 R HA 0.129 4.466 4.340 -0.005 0.000 0.226 28 R C 0.427 176.631 176.300 -0.161 0.000 1.100 28 R CA 1.134 57.126 56.100 -0.180 0.000 0.980 28 R CB -0.339 30.000 30.300 0.064 0.000 0.875 28 R HN 0.620 nan 8.270 nan 0.000 0.445 29 A N -0.358 122.350 122.820 -0.186 0.000 2.359 29 A HA 0.629 4.946 4.320 -0.005 0.000 0.303 29 A C -1.507 176.060 177.584 -0.029 0.000 1.066 29 A CA -0.666 51.350 52.037 -0.036 0.000 0.730 29 A CB 1.939 20.979 19.000 0.066 0.000 1.211 29 A HN -0.023 nan 8.150 nan 0.000 0.439 30 V N 3.513 123.452 119.914 0.042 0.000 2.488 30 V HA 0.682 4.799 4.120 -0.005 0.000 0.293 30 V C -0.981 175.210 176.094 0.162 0.000 1.027 30 V CA -0.337 61.963 62.300 0.001 0.000 0.862 30 V CB 0.465 32.256 31.823 -0.054 0.000 1.008 30 V HN 0.954 nan 8.190 nan 0.000 0.428 31 F N 3.770 123.724 119.950 0.006 0.000 2.631 31 F HA 0.915 5.439 4.527 -0.005 0.000 0.308 31 F C -3.221 172.586 175.800 0.011 0.000 1.097 31 F CA -3.097 54.916 58.000 0.021 0.000 0.952 31 F CB 1.637 40.672 39.000 0.057 0.000 1.307 31 F HN 0.209 nan 8.300 nan 0.000 0.450 32 P HA 0.079 nan 4.420 nan 0.000 0.268 32 P C -0.342 176.938 177.300 -0.035 0.000 1.205 32 P CA -0.112 62.996 63.100 0.014 0.000 0.771 32 P CB 1.227 32.950 31.700 0.039 0.000 0.858 33 S N 3.295 118.937 115.700 -0.096 0.000 4.120 33 S HA 0.325 4.792 4.470 -0.005 0.000 0.196 33 S C -0.203 174.309 174.600 -0.146 0.000 1.447 33 S CA -0.335 57.792 58.200 -0.122 0.000 0.939 33 S CB -1.671 61.465 63.200 -0.108 0.000 1.496 33 S HN 0.231 nan 8.310 nan 0.000 0.460 34 I N 2.553 123.024 120.570 -0.165 0.000 2.533 34 I HA 0.439 4.606 4.170 -0.005 0.000 0.290 34 I C -0.887 175.127 176.117 -0.173 0.000 1.056 34 I CA -0.815 60.305 61.300 -0.300 0.000 1.057 34 I CB 2.400 40.176 38.000 -0.373 0.000 1.240 34 I HN 0.040 nan 8.210 nan 0.000 0.423 35 V N 4.534 124.344 119.914 -0.173 0.000 2.448 35 V HA 0.691 4.808 4.120 -0.005 0.000 0.295 35 V C 0.276 176.324 176.094 -0.076 0.000 1.025 35 V CA -0.500 61.741 62.300 -0.099 0.000 0.859 35 V CB 1.702 33.476 31.823 -0.081 0.000 0.988 35 V HN 0.868 nan 8.190 nan 0.000 0.431 36 G N 4.392 113.184 108.800 -0.014 0.000 2.416 36 G HA2 0.745 4.702 3.960 -0.005 0.000 0.324 36 G HA3 0.745 4.702 3.960 -0.005 0.000 0.324 36 G C -0.742 174.200 174.900 0.070 0.000 1.194 36 G CA -0.672 44.436 45.100 0.014 0.000 0.922 36 G HN 0.624 nan 8.290 nan 0.000 0.467 37 R N 2.212 122.732 120.500 0.033 0.000 2.750 37 R HA 0.430 4.767 4.340 -0.005 0.000 0.281 37 R C -2.741 173.577 176.300 0.030 0.000 0.972 37 R CA -1.846 54.281 56.100 0.045 0.000 0.912 37 R CB 2.464 32.770 30.300 0.010 0.000 1.187 37 R HN 0.297 nan 8.270 nan 0.000 0.464 38 P HA -0.042 nan 4.420 nan 0.000 0.264 38 P C 0.010 177.285 177.300 -0.042 0.000 1.183 38 P CA 0.226 63.342 63.100 0.027 0.000 0.763 38 P CB 0.580 32.314 31.700 0.056 0.000 0.807 39 R N 2.296 122.732 120.500 -0.107 0.000 2.075 39 R HA -0.062 4.275 4.340 -0.005 0.000 0.232 39 R C 0.908 176.943 176.300 -0.442 0.000 1.126 39 R CA 1.234 57.153 56.100 -0.302 0.000 0.963 39 R CB -0.405 29.639 30.300 -0.427 0.000 0.858 39 R HN 0.688 nan 8.270 nan 0.000 0.435 52 S N 0.500 116.052 115.700 -0.247 0.000 2.611 52 S HA 0.815 5.282 4.470 -0.005 0.000 0.268 52 S C -1.815 172.506 174.600 -0.466 0.000 1.156 52 S CA -0.702 57.383 58.200 -0.192 0.000 0.817 52 S CB 1.766 64.908 63.200 -0.096 0.000 1.122 52 S HN 0.338 nan 8.310 nan 0.000 0.466 53 Y N -0.737 119.532 120.300 -0.052 0.000 2.534 53 Y HA 0.687 5.234 4.550 -0.006 0.000 0.345 53 Y C -0.643 175.179 175.900 -0.129 0.000 1.031 53 Y CA -0.932 57.124 58.100 -0.073 0.000 1.022 53 Y CB 2.312 40.735 38.460 -0.061 0.000 1.292 53 Y HN 0.699 nan 8.280 nan 0.000 0.459 54 V N 2.048 121.906 119.914 -0.093 0.000 2.680 54 V HA 0.856 4.973 4.120 -0.005 0.000 0.309 54 V C 0.470 176.387 176.094 -0.296 0.000 1.052 54 V CA -0.106 62.028 62.300 -0.277 0.000 0.908 54 V CB 1.112 32.620 31.823 -0.524 0.000 1.001 54 V HN 1.123 nan 8.190 nan 0.000 0.431 55 G N 3.396 112.130 108.800 -0.110 0.000 2.528 55 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.262 55 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.262 55 G C 0.495 175.399 174.900 0.007 0.000 1.200 55 G CA 0.490 45.610 45.100 0.034 0.000 0.951 55 G HN 0.643 nan 8.290 nan 0.000 0.566 56 D N 0.433 120.858 120.400 0.042 0.000 2.116 56 D HA -0.117 4.520 4.640 -0.005 0.000 0.193 56 D C 2.035 178.333 176.300 -0.003 0.000 0.998 56 D CA 1.643 55.658 54.000 0.025 0.000 0.836 56 D CB -0.287 40.540 40.800 0.045 0.000 0.951 56 D HN 0.631 nan 8.370 nan 0.000 0.449 57 E N 0.529 120.730 120.200 0.001 0.000 2.097 57 E HA -0.198 4.149 4.350 -0.005 0.000 0.196 57 E C 2.091 178.650 176.600 -0.069 0.000 1.000 57 E CA 1.060 57.454 56.400 -0.010 0.000 0.804 57 E CB -0.014 29.730 29.700 0.073 0.000 0.740 57 E HN 0.200 nan 8.360 nan 0.000 0.454 58 A N 0.569 123.367 122.820 -0.037 0.000 1.933 58 A HA -0.226 4.091 4.320 -0.005 0.000 0.218 58 A C 2.050 179.582 177.584 -0.086 0.000 1.175 58 A CA 1.554 53.556 52.037 -0.058 0.000 0.628 58 A CB -0.393 18.588 19.000 -0.031 0.000 0.814 58 A HN 0.156 nan 8.150 nan 0.000 0.444 59 Q N 0.441 120.202 119.800 -0.065 0.000 2.083 59 Q HA -0.072 4.264 4.340 -0.005 0.000 0.198 59 Q C 2.254 178.224 176.000 -0.051 0.000 0.969 59 Q CA 2.099 57.871 55.803 -0.052 0.000 0.838 59 Q CB -0.519 28.203 28.738 -0.028 0.000 0.900 59 Q HN 0.598 nan 8.270 nan 0.000 0.436 60 S N 0.662 116.329 115.700 -0.056 0.000 2.359 60 S HA -0.126 4.341 4.470 -0.005 0.000 0.224 60 S C 1.265 175.812 174.600 -0.088 0.000 1.035 60 S CA 1.532 59.696 58.200 -0.060 0.000 1.018 60 S CB -0.201 62.964 63.200 -0.058 0.000 0.876 60 S HN 0.377 nan 8.310 nan 0.000 0.448 61 K N 1.454 121.768 120.400 -0.144 0.000 2.520 61 K HA 0.133 4.450 4.320 -0.005 0.000 0.205 61 K C 1.850 178.369 176.600 -0.134 0.000 1.035 61 K CA -0.195 55.982 56.287 -0.182 0.000 1.188 61 K CB 0.062 32.347 32.500 -0.358 0.000 0.894 61 K HN 0.351 nan 8.250 nan 0.000 0.497 62 R N 0.426 120.872 120.500 -0.090 0.000 2.193 62 R HA -0.087 4.250 4.340 -0.005 0.000 0.229 62 R C 1.709 177.982 176.300 -0.045 0.000 1.110 62 R CA 1.597 57.658 56.100 -0.065 0.000 0.988 62 R CB -0.499 29.773 30.300 -0.048 0.000 0.871 62 R HN 0.173 nan 8.270 nan 0.000 0.458 63 G N 2.229 111.006 108.800 -0.039 0.000 2.448 63 G HA2 -0.172 3.785 3.960 -0.005 0.000 0.219 63 G HA3 -0.172 3.785 3.960 -0.005 0.000 0.219 63 G C 1.491 176.383 174.900 -0.013 0.000 1.127 63 G CA 0.917 46.005 45.100 -0.020 0.000 0.766 63 G HN 0.592 nan 8.290 nan 0.000 0.552 64 I N -2.634 117.918 120.570 -0.029 0.000 4.009 64 I HA 0.521 4.687 4.170 -0.005 0.000 0.331 64 I C -0.387 175.717 176.117 -0.021 0.000 1.462 64 I CA -0.400 60.895 61.300 -0.008 0.000 1.117 64 I CB 0.238 38.236 38.000 -0.003 0.000 1.091 64 I HN -0.157 nan 8.210 nan 0.000 0.410 65 L N 0.754 121.952 121.223 -0.040 0.000 2.341 65 L HA 0.551 4.888 4.340 -0.005 0.000 0.267 65 L C -0.235 176.610 176.870 -0.041 0.000 1.009 65 L CA -0.736 54.082 54.840 -0.035 0.000 0.819 65 L CB 2.160 44.195 42.059 -0.039 0.000 1.323 65 L HN -0.064 nan 8.230 nan 0.000 0.425 66 T N 3.228 117.758 114.554 -0.040 0.000 2.728 66 T HA 0.459 4.806 4.350 -0.005 0.000 0.296 66 T C -0.074 174.601 174.700 -0.042 0.000 0.940 66 T CA -0.314 61.761 62.100 -0.041 0.000 1.013 66 T CB 0.289 69.131 68.868 -0.044 0.000 0.912 66 T HN 0.225 nan 8.240 nan 0.000 0.484 67 L N 3.996 125.188 121.223 -0.052 0.000 2.307 67 L HA 0.565 4.902 4.340 -0.005 0.000 0.282 67 L C 0.394 177.202 176.870 -0.103 0.000 1.051 67 L CA -0.624 54.159 54.840 -0.094 0.000 0.804 67 L CB 1.235 43.224 42.059 -0.117 0.000 1.197 67 L HN 0.462 nan 8.230 nan 0.000 0.431 68 K N 2.520 122.827 120.400 -0.155 0.000 2.469 68 K HA 0.440 4.757 4.320 -0.005 0.000 0.254 68 K C -1.698 174.765 176.600 -0.229 0.000 0.939 68 K CA -0.771 55.450 56.287 -0.110 0.000 0.812 68 K CB 2.550 35.018 32.500 -0.053 0.000 1.301 68 K HN 0.247 nan 8.250 nan 0.000 0.433 69 Y N 2.390 122.649 120.300 -0.067 0.000 2.434 69 Y HA 0.159 4.709 4.550 0.001 0.000 0.341 69 Y C -1.354 174.473 175.900 -0.121 0.000 0.965 69 Y CA -1.836 56.212 58.100 -0.087 0.000 1.205 69 Y CB 0.904 39.318 38.460 -0.077 0.000 1.121 69 Y HN 0.478 nan 8.280 nan 0.000 0.507 70 P HA -0.080 nan 4.420 nan 0.000 0.226 70 P C -0.012 177.176 177.300 -0.186 0.000 1.153 70 P CA 1.313 64.320 63.100 -0.156 0.000 0.777 70 P CB 0.872 32.427 31.700 -0.242 0.000 0.794 71 I N 0.358 120.866 120.570 -0.104 0.000 2.389 71 I HA 0.250 4.417 4.170 -0.005 0.000 0.288 71 I C 0.504 176.581 176.117 -0.065 0.000 0.999 71 I CA -0.704 60.527 61.300 -0.115 0.000 1.129 71 I CB 1.910 39.847 38.000 -0.104 0.000 1.288 71 I HN -0.148 nan 8.210 nan 0.000 0.444 75 I N 2.380 122.945 120.570 -0.007 0.000 2.441 75 I HA 0.434 4.601 4.170 -0.005 0.000 0.295 75 I C 0.501 176.554 176.117 -0.106 0.000 0.994 75 I CA -1.450 59.841 61.300 -0.016 0.000 1.144 75 I CB 1.503 39.511 38.000 0.013 0.000 1.314 75 I HN -0.220 nan 8.210 nan 0.000 0.445 76 V N 5.953 125.750 119.914 -0.195 0.000 2.485 76 V HA 0.063 4.180 4.120 -0.005 0.000 0.287 76 V C 1.400 177.216 176.094 -0.463 0.000 1.022 76 V CA 0.376 62.377 62.300 -0.500 0.000 1.067 76 V CB 0.436 31.625 31.823 -1.057 0.000 0.967 76 V HN 0.989 nan 8.190 nan 0.000 0.479 77 T N 0.012 114.340 114.554 -0.376 0.000 3.044 77 T HA 0.170 4.517 4.350 -0.005 0.000 0.260 77 T C 0.515 175.049 174.700 -0.277 0.000 1.019 77 T CA -0.210 61.739 62.100 -0.250 0.000 0.921 77 T CB -0.030 68.768 68.868 -0.117 0.000 1.053 77 T HN 0.516 nan 8.240 nan 0.000 0.533 78 N N -0.325 118.114 118.700 -0.435 0.000 2.594 78 N HA 0.189 4.926 4.740 -0.005 0.000 0.280 78 N C -0.728 174.578 175.510 -0.339 0.000 1.156 78 N CA -0.553 52.328 53.050 -0.282 0.000 0.831 78 N CB 0.906 39.308 38.487 -0.141 0.000 1.379 78 N HN 0.232 nan 8.380 nan 0.000 0.536 79 W N 1.726 123.029 121.300 0.005 0.000 2.436 79 W HA 0.025 4.685 4.660 -0.001 0.000 0.284 79 W C 1.566 178.095 176.519 0.015 0.000 1.225 79 W CA 0.239 57.594 57.345 0.017 0.000 1.271 79 W CB 0.286 29.784 29.460 0.065 0.000 1.114 79 W HN 0.459 nan 8.180 nan 0.000 0.559 80 D N 0.325 120.836 120.400 0.184 0.000 2.117 80 D HA -0.173 4.464 4.640 -0.005 0.000 0.197 80 D C 1.404 177.740 176.300 0.059 0.000 0.987 80 D CA 1.600 55.670 54.000 0.118 0.000 0.829 80 D CB -0.558 40.287 40.800 0.074 0.000 0.961 80 D HN 0.124 nan 8.370 nan 0.000 0.460 81 D N -0.333 120.062 120.400 -0.008 0.000 2.224 81 D HA -0.065 4.572 4.640 -0.005 0.000 0.205 81 D C 1.928 178.159 176.300 -0.115 0.000 0.965 81 D CA 0.280 54.246 54.000 -0.056 0.000 0.852 81 D CB -0.159 40.590 40.800 -0.084 0.000 0.947 81 D HN 0.066 nan 8.370 nan 0.000 0.494 82 M N 0.733 120.216 119.600 -0.194 0.000 2.117 82 M HA -0.123 4.354 4.480 -0.005 0.000 0.262 82 M C 1.813 177.933 176.300 -0.300 0.000 1.065 82 M CA 1.478 56.519 55.300 -0.431 0.000 1.114 82 M CB -0.149 32.100 32.600 -0.585 0.000 1.361 82 M HN -0.098 nan 8.290 nan 0.000 0.408 83 E N -0.574 119.685 120.200 0.099 0.000 2.085 83 E HA -0.237 4.110 4.350 -0.005 0.000 0.194 83 E C 1.821 178.672 176.600 0.418 0.000 0.994 83 E CA 1.247 57.902 56.400 0.425 0.000 0.801 83 E CB 0.097 29.995 29.700 0.330 0.000 0.743 83 E HN 0.305 nan 8.360 nan 0.000 0.453 84 K N 0.385 120.904 120.400 0.199 0.000 2.057 84 K HA -0.134 4.183 4.320 -0.005 0.000 0.207 84 K C 2.093 178.818 176.600 0.207 0.000 1.049 84 K CA 0.738 57.135 56.287 0.184 0.000 0.931 84 K CB -0.341 32.192 32.500 0.055 0.000 0.714 84 K HN 0.247 nan 8.250 nan 0.000 0.440 85 I N -0.109 120.501 120.570 0.068 0.000 2.163 85 I HA -0.285 3.882 4.170 -0.005 0.000 0.243 85 I C 2.304 178.528 176.117 0.179 0.000 1.085 85 I CA 1.323 62.667 61.300 0.074 0.000 1.347 85 I CB -1.081 36.809 38.000 -0.183 0.000 1.044 85 I HN 0.206 nan 8.210 nan 0.000 0.408 86 W N 0.599 121.975 121.300 0.128 0.000 2.388 86 W HA -0.156 4.502 4.660 -0.002 0.000 0.294 86 W C 2.735 179.107 176.519 -0.244 0.000 1.212 86 W CA 0.990 58.208 57.345 -0.212 0.000 1.271 86 W CB -1.459 27.866 29.460 -0.225 0.000 1.126 86 W HN 0.354 nan 8.180 nan 0.000 0.535 87 H N -0.546 118.780 119.070 0.427 0.000 2.353 87 H HA -0.212 4.341 4.556 -0.005 0.000 0.300 87 H C 2.085 177.648 175.328 0.393 0.000 1.090 87 H CA 2.379 58.768 56.048 0.568 0.000 1.327 87 H CB -0.383 29.747 29.762 0.614 0.000 1.383 87 H HN 0.235 nan 8.280 nan 0.000 0.508 88 H N -0.059 119.182 119.070 0.284 0.000 2.389 88 H HA -0.058 4.495 4.556 -0.004 0.000 0.299 88 H C 2.039 177.311 175.328 -0.094 0.000 1.081 88 H CA 2.175 58.277 56.048 0.091 0.000 1.345 88 H CB 0.016 29.773 29.762 -0.008 0.000 1.393 88 H HN 0.212 nan 8.280 nan 0.000 0.520 89 T N 0.285 114.816 114.554 -0.038 0.000 2.622 89 T HA -0.185 4.162 4.350 -0.005 0.000 0.266 89 T C 1.707 176.212 174.700 -0.325 0.000 1.047 89 T CA 1.884 63.888 62.100 -0.160 0.000 1.159 89 T CB -0.633 68.191 68.868 -0.072 0.000 0.863 89 T HN 0.277 nan 8.240 nan 0.000 0.422 90 F N -0.112 119.684 119.950 -0.256 0.000 2.046 90 F HA -0.115 4.410 4.527 -0.004 0.000 0.297 90 F C 2.351 177.832 175.800 -0.532 0.000 1.123 90 F CA 1.289 58.994 58.000 -0.492 0.000 1.199 90 F CB -0.557 38.000 39.000 -0.740 0.000 0.972 90 F HN 0.165 nan 8.300 nan 0.000 0.474 91 Y N -0.455 119.787 120.300 -0.096 0.000 2.314 91 Y HA -0.060 4.486 4.550 -0.006 0.000 0.294 91 Y C 1.939 177.750 175.900 -0.148 0.000 1.119 91 Y CA 1.353 59.377 58.100 -0.127 0.000 1.179 91 Y CB -0.584 37.764 38.460 -0.186 0.000 1.025 91 Y HN 0.067 nan 8.280 nan 0.000 0.541 92 N N -0.975 117.637 118.700 -0.147 0.000 2.436 92 N HA -0.071 4.666 4.740 -0.005 0.000 0.178 92 N C 1.498 176.792 175.510 -0.361 0.000 1.026 92 N CA 0.670 53.543 53.050 -0.294 0.000 0.880 92 N CB 0.171 38.358 38.487 -0.500 0.000 1.061 92 N HN 0.162 nan 8.380 nan 0.000 0.434 93 E N 1.169 121.082 120.200 -0.479 0.000 2.030 93 E HA 0.043 4.390 4.350 -0.005 0.000 0.189 93 E C 1.952 178.463 176.600 -0.147 0.000 0.974 93 E CA 0.720 56.931 56.400 -0.315 0.000 0.807 93 E CB -0.150 29.349 29.700 -0.334 0.000 0.771 93 E HN 0.316 nan 8.360 nan 0.000 0.451 94 L N 0.228 121.362 121.223 -0.148 0.000 2.418 94 L HA 0.140 4.477 4.340 -0.005 0.000 0.218 94 L C 0.323 177.211 176.870 0.030 0.000 1.125 94 L CA 0.059 54.853 54.840 -0.077 0.000 0.835 94 L CB -0.110 41.778 42.059 -0.286 0.000 0.953 94 L HN 0.039 nan 8.230 nan 0.000 0.454 95 R N 0.401 120.875 120.500 -0.043 0.000 3.267 95 R HA -0.120 4.217 4.340 -0.005 0.000 0.254 95 R C -0.681 175.618 176.300 -0.001 0.000 0.993 95 R CA 0.612 56.708 56.100 -0.007 0.000 0.670 95 R CB -2.362 27.956 30.300 0.031 0.000 1.125 95 R HN 0.340 nan 8.270 nan 0.000 0.434 96 V N -3.764 116.085 119.914 -0.108 0.000 3.074 96 V HA 0.951 5.068 4.120 -0.005 0.000 0.314 96 V C 0.106 176.066 176.094 -0.224 0.000 1.117 96 V CA -0.699 61.552 62.300 -0.081 0.000 1.014 96 V CB 2.423 34.111 31.823 -0.226 0.000 1.057 96 V HN 0.270 nan 8.190 nan 0.000 0.438 97 A N 2.417 125.202 122.820 -0.058 0.000 2.249 97 A HA 0.781 5.098 4.320 -0.005 0.000 0.314 97 A C -1.413 176.076 177.584 -0.159 0.000 1.290 97 A CA -1.654 50.295 52.037 -0.145 0.000 0.893 97 A CB 0.792 19.792 19.000 0.002 0.000 1.165 97 A HN 0.775 nan 8.150 nan 0.000 0.530 98 P HA -0.197 nan 4.420 nan 0.000 0.218 98 P C 1.101 178.201 177.300 -0.333 0.000 1.149 98 P CA 1.233 63.926 63.100 -0.678 0.000 0.817 98 P CB 0.164 30.976 31.700 -1.479 0.000 0.785 99 E N 0.541 120.623 120.200 -0.196 0.000 2.333 99 E HA -0.206 4.141 4.350 -0.005 0.000 0.200 99 E C 0.944 177.448 176.600 -0.161 0.000 1.010 99 E CA 1.196 57.521 56.400 -0.126 0.000 0.841 99 E CB -0.645 29.025 29.700 -0.051 0.000 0.757 99 E HN 0.244 nan 8.360 nan 0.000 0.508 100 E N 0.427 120.495 120.200 -0.221 0.000 2.474 100 E HA 0.117 4.464 4.350 -0.005 0.000 0.195 100 E C -0.078 176.145 176.600 -0.629 0.000 1.039 100 E CA 0.181 56.331 56.400 -0.415 0.000 0.881 100 E CB 0.232 29.626 29.700 -0.509 0.000 0.970 100 E HN 0.457 nan 8.360 nan 0.000 0.486 101 H N -0.167 118.780 119.070 -0.205 0.000 2.771 101 H HA 0.325 4.878 4.556 -0.005 0.000 0.361 101 H C -2.490 172.655 175.328 -0.304 0.000 1.108 101 H CA -2.202 53.719 56.048 -0.210 0.000 1.201 101 H CB 1.923 31.590 29.762 -0.159 0.000 1.681 101 H HN -0.195 nan 8.280 nan 0.000 0.534 102 P HA -0.005 nan 4.420 nan 0.000 0.268 102 P C -0.387 176.696 177.300 -0.362 0.000 1.204 102 P CA -0.083 62.627 63.100 -0.650 0.000 0.768 102 P CB 0.721 31.605 31.700 -1.362 0.000 0.842 103 V N 5.183 124.961 119.914 -0.226 0.000 2.409 103 V HA 0.302 4.419 4.120 -0.005 0.000 0.291 103 V C 0.134 176.387 176.094 0.265 0.000 1.020 103 V CA -0.717 61.583 62.300 -0.000 0.000 0.848 103 V CB 1.606 33.387 31.823 -0.071 0.000 0.990 103 V HN 0.423 nan 8.190 nan 0.000 0.430 104 L N 6.406 127.832 121.223 0.338 0.000 2.265 104 L HA 0.606 4.943 4.340 -0.005 0.000 0.288 104 L C -0.794 176.156 176.870 0.132 0.000 1.058 104 L CA -0.015 55.024 54.840 0.333 0.000 0.809 104 L CB 0.733 42.929 42.059 0.229 0.000 1.179 104 L HN 0.547 nan 8.230 nan 0.000 0.429 105 L N 3.630 124.930 121.223 0.129 0.000 2.313 105 L HA 0.679 5.016 4.340 -0.005 0.000 0.268 105 L C 0.226 177.163 176.870 0.112 0.000 1.010 105 L CA -0.619 54.268 54.840 0.078 0.000 0.814 105 L CB 2.135 44.203 42.059 0.016 0.000 1.304 105 L HN 0.620 nan 8.230 nan 0.000 0.441 106 T N -1.816 112.810 114.554 0.120 0.000 2.932 106 T HA 0.744 5.091 4.350 -0.005 0.000 0.289 106 T C -0.752 174.018 174.700 0.117 0.000 1.039 106 T CA -0.700 61.461 62.100 0.102 0.000 1.024 106 T CB 2.135 71.052 68.868 0.082 0.000 1.090 106 T HN 0.788 nan 8.240 nan 0.000 0.496 107 E N 0.692 120.942 120.200 0.083 0.000 2.446 107 E HA 0.668 5.015 4.350 -0.005 0.000 0.276 107 E C -0.753 175.859 176.600 0.020 0.000 0.969 107 E CA -1.668 54.780 56.400 0.080 0.000 0.800 107 E CB 1.435 31.195 29.700 0.100 0.000 1.341 107 E HN 0.869 nan 8.360 nan 0.000 0.460 108 A N 0.469 123.290 122.820 0.001 0.000 2.425 108 A HA 0.485 4.802 4.320 -0.005 0.000 0.242 108 A C 1.129 178.666 177.584 -0.078 0.000 1.077 108 A CA 0.365 52.349 52.037 -0.089 0.000 0.781 108 A CB 0.346 19.289 19.000 -0.096 0.000 1.020 108 A HN 0.843 nan 8.150 nan 0.000 0.494 109 A N 0.923 123.650 122.820 -0.155 0.000 1.972 109 A HA 0.044 4.361 4.320 -0.005 0.000 0.219 109 A C 1.297 178.865 177.584 -0.027 0.000 1.169 109 A CA 1.366 53.355 52.037 -0.081 0.000 0.635 109 A CB -0.392 18.543 19.000 -0.109 0.000 0.810 109 A HN 0.735 nan 8.150 nan 0.000 0.446 110 L N 0.216 121.416 121.223 -0.038 0.000 2.984 110 L HA 0.161 4.498 4.340 -0.005 0.000 0.246 110 L C 0.081 176.974 176.870 0.039 0.000 1.268 110 L CA -0.611 54.237 54.840 0.014 0.000 1.054 110 L CB -0.473 41.600 42.059 0.024 0.000 1.393 110 L HN 0.218 nan 8.230 nan 0.000 0.532 111 N N 2.453 121.181 118.700 0.047 0.000 2.411 111 N HA 0.045 4.782 4.740 -0.005 0.000 0.265 111 N C -2.296 173.278 175.510 0.108 0.000 1.266 111 N CA -0.874 52.227 53.050 0.085 0.000 0.889 111 N CB 0.572 39.121 38.487 0.104 0.000 1.069 111 N HN -0.043 nan 8.380 nan 0.000 0.476 112 P HA -0.012 nan 4.420 nan 0.000 0.267 112 P C 0.688 178.071 177.300 0.140 0.000 1.200 112 P CA -0.127 63.041 63.100 0.115 0.000 0.772 112 P CB 0.607 32.381 31.700 0.124 0.000 0.855 113 K N 2.362 122.826 120.400 0.108 0.000 2.032 113 K HA -0.224 4.093 4.320 -0.005 0.000 0.209 113 K C 1.797 178.521 176.600 0.206 0.000 1.048 113 K CA 1.919 58.286 56.287 0.135 0.000 0.927 113 K CB -0.563 31.923 32.500 -0.023 0.000 0.712 113 K HN 0.513 nan 8.250 nan 0.000 0.441 114 A N 1.436 124.341 122.820 0.141 0.000 1.933 114 A HA -0.194 4.123 4.320 -0.005 0.000 0.218 114 A C 1.681 179.339 177.584 0.123 0.000 1.175 114 A CA 1.886 53.995 52.037 0.120 0.000 0.628 114 A CB -0.556 18.503 19.000 0.098 0.000 0.814 114 A HN 0.379 nan 8.150 nan 0.000 0.444 115 N N -0.104 118.727 118.700 0.217 0.000 2.244 115 N HA -0.102 4.635 4.740 -0.005 0.000 0.183 115 N C 1.745 177.410 175.510 0.257 0.000 1.016 115 N CA 1.350 54.612 53.050 0.354 0.000 0.866 115 N CB -0.350 38.430 38.487 0.488 0.000 0.980 115 N HN 0.581 nan 8.380 nan 0.000 0.430 116 R N 0.818 121.440 120.500 0.204 0.000 2.092 116 R HA -0.017 4.320 4.340 -0.005 0.000 0.231 116 R C 1.650 177.985 176.300 0.058 0.000 1.119 116 R CA 0.983 57.172 56.100 0.148 0.000 0.970 116 R CB -0.278 30.108 30.300 0.144 0.000 0.864 116 R HN 0.437 nan 8.270 nan 0.000 0.440 117 E N 0.893 121.115 120.200 0.037 0.000 2.072 117 E HA -0.178 4.169 4.350 -0.005 0.000 0.191 117 E C 1.912 178.482 176.600 -0.050 0.000 0.985 117 E CA 0.912 57.306 56.400 -0.010 0.000 0.801 117 E CB 0.048 29.767 29.700 0.032 0.000 0.750 117 E HN 0.014 nan 8.360 nan 0.000 0.452 118 K N 1.323 121.608 120.400 -0.192 0.000 2.097 118 K HA -0.093 4.224 4.320 -0.005 0.000 0.205 118 K C 1.986 178.399 176.600 -0.312 0.000 1.050 118 K CA 1.089 57.100 56.287 -0.460 0.000 0.938 118 K CB -0.267 31.558 32.500 -1.125 0.000 0.718 118 K HN 0.063 nan 8.250 nan 0.000 0.442 119 M N -0.073 119.467 119.600 -0.101 0.000 2.065 119 M HA -0.215 4.261 4.480 -0.005 0.000 0.259 119 M C 1.503 177.818 176.300 0.025 0.000 1.069 119 M CA 2.219 57.628 55.300 0.181 0.000 1.110 119 M CB -0.391 32.380 32.600 0.285 0.000 1.328 119 M HN 0.160 nan 8.290 nan 0.000 0.405 120 T N 0.089 114.654 114.554 0.019 0.000 2.708 120 T HA -0.254 4.093 4.350 -0.005 0.000 0.266 120 T C 1.624 176.322 174.700 -0.002 0.000 1.037 120 T CA 1.871 63.992 62.100 0.036 0.000 1.146 120 T CB -0.404 68.549 68.868 0.143 0.000 0.865 120 T HN 0.576 nan 8.240 nan 0.000 0.435 121 Q N 0.487 120.309 119.800 0.037 0.000 2.030 121 Q HA -0.107 4.230 4.340 -0.005 0.000 0.204 121 Q C 2.321 178.304 176.000 -0.029 0.000 0.986 121 Q CA 1.548 57.373 55.803 0.036 0.000 0.843 121 Q CB -0.378 28.408 28.738 0.079 0.000 0.904 121 Q HN 0.521 nan 8.270 nan 0.000 0.420 122 I N 0.270 120.845 120.570 0.008 0.000 2.163 122 I HA -0.330 3.837 4.170 -0.005 0.000 0.243 122 I C 2.468 178.618 176.117 0.054 0.000 1.085 122 I CA 0.973 62.320 61.300 0.079 0.000 1.347 122 I CB -0.249 37.938 38.000 0.312 0.000 1.044 122 I HN 0.401 nan 8.210 nan 0.000 0.408 123 M N -0.367 119.208 119.600 -0.041 0.000 2.065 123 M HA -0.215 4.261 4.480 -0.005 0.000 0.259 123 M C 2.407 178.527 176.300 -0.300 0.000 1.069 123 M CA 2.131 57.331 55.300 -0.166 0.000 1.110 123 M CB -1.131 31.185 32.600 -0.472 0.000 1.328 123 M HN 0.139 nan 8.290 nan 0.000 0.405 124 F N 0.418 120.201 119.950 -0.278 0.000 2.149 124 F HA -0.085 4.439 4.527 -0.005 0.000 0.294 124 F C 2.472 178.143 175.800 -0.214 0.000 1.095 124 F CA 1.119 58.904 58.000 -0.359 0.000 1.276 124 F CB -0.623 37.847 39.000 -0.884 0.000 1.023 124 F HN 0.265 nan 8.300 nan 0.000 0.480 125 E N -0.818 119.370 120.200 -0.020 0.000 2.076 125 E HA -0.086 4.261 4.350 -0.005 0.000 0.190 125 E C 2.036 178.610 176.600 -0.042 0.000 0.979 125 E CA 1.596 58.007 56.400 0.018 0.000 0.807 125 E CB -0.239 29.493 29.700 0.053 0.000 0.761 125 E HN 0.273 nan 8.360 nan 0.000 0.454 126 T N 0.235 114.711 114.554 -0.131 0.000 2.814 126 T HA 0.007 4.354 4.350 -0.005 0.000 0.254 126 T C 1.331 175.819 174.700 -0.354 0.000 1.037 126 T CA 0.795 62.706 62.100 -0.314 0.000 1.143 126 T CB -0.142 68.412 68.868 -0.523 0.000 0.866 126 T HN 0.074 nan 8.240 nan 0.000 0.431 127 F N 0.969 120.939 119.950 0.033 0.000 2.749 127 F HA 0.326 4.850 4.527 -0.006 0.000 0.300 127 F C 1.090 176.821 175.800 -0.115 0.000 1.103 127 F CA -0.427 57.553 58.000 -0.033 0.000 1.342 127 F CB -0.253 38.690 39.000 -0.095 0.000 1.098 127 F HN 0.061 nan 8.300 nan 0.000 0.586 128 N N 1.393 120.119 118.700 0.044 0.000 2.727 128 N HA -0.188 4.548 4.740 -0.005 0.000 0.249 128 N C -0.157 175.332 175.510 -0.035 0.000 1.048 128 N CA 0.763 53.830 53.050 0.027 0.000 0.714 128 N CB -1.344 37.166 38.487 0.038 0.000 0.959 128 N HN 0.316 nan 8.380 nan 0.000 0.544 129 T N -2.159 112.300 114.554 -0.158 0.000 2.934 129 T HA 0.183 4.530 4.350 -0.005 0.000 0.306 129 T C -1.101 173.541 174.700 -0.097 0.000 1.042 129 T CA -0.559 61.383 62.100 -0.263 0.000 1.145 129 T CB 1.356 69.928 68.868 -0.494 0.000 0.982 129 T HN 0.100 nan 8.240 nan 0.000 0.544 130 P HA 0.241 nan 4.420 nan 0.000 0.231 130 P C 0.107 177.445 177.300 0.064 0.000 1.168 130 P CA 0.420 63.519 63.100 -0.002 0.000 0.779 130 P CB 0.182 31.825 31.700 -0.095 0.000 0.844 131 A N -0.445 122.322 122.820 -0.089 0.000 2.589 131 A HA 0.752 5.069 4.320 -0.005 0.000 0.296 131 A C -0.917 176.569 177.584 -0.164 0.000 1.062 131 A CA -0.544 51.459 52.037 -0.056 0.000 0.686 131 A CB 1.187 19.947 19.000 -0.400 0.000 1.282 131 A HN 0.067 nan 8.150 nan 0.000 0.404 132 M N 0.332 120.024 119.600 0.154 0.000 2.683 132 M HA 0.914 5.391 4.480 -0.005 0.000 0.274 132 M C -1.352 175.311 176.300 0.606 0.000 1.272 132 M CA -0.663 54.774 55.300 0.229 0.000 0.833 132 M CB 1.478 33.961 32.600 -0.195 0.000 1.708 132 M HN 1.192 nan 8.290 nan 0.000 0.463 133 Y N -0.130 120.409 120.300 0.399 0.000 2.558 133 Y HA 0.760 5.307 4.550 -0.005 0.000 0.333 133 Y C -2.223 173.801 175.900 0.207 0.000 1.125 133 Y CA -0.917 57.364 58.100 0.303 0.000 1.039 133 Y CB 1.975 40.609 38.460 0.290 0.000 1.331 133 Y HN 0.784 nan 8.280 nan 0.000 0.456 134 V N 4.323 124.078 119.914 -0.264 0.000 2.487 134 V HA 0.925 5.042 4.120 -0.005 0.000 0.298 134 V C -0.452 175.552 176.094 -0.151 0.000 1.028 134 V CA -0.373 61.868 62.300 -0.098 0.000 0.860 134 V CB 1.104 32.885 31.823 -0.071 0.000 0.991 134 V HN 0.915 nan 8.190 nan 0.000 0.427 135 A N 4.841 127.721 122.820 0.100 0.000 2.374 135 A HA 0.858 5.175 4.320 -0.005 0.000 0.317 135 A C -0.528 177.103 177.584 0.079 0.000 1.094 135 A CA -0.764 51.372 52.037 0.165 0.000 0.765 135 A CB 0.954 20.116 19.000 0.269 0.000 1.268 135 A HN 0.805 nan 8.150 nan 0.000 0.438 136 I N 2.462 123.061 120.570 0.050 0.000 2.587 136 I HA -0.065 4.102 4.170 -0.005 0.000 0.284 136 I C 1.474 177.567 176.117 -0.040 0.000 1.134 136 I CA 0.168 61.466 61.300 -0.003 0.000 1.410 136 I CB 0.797 38.785 38.000 -0.020 0.000 1.392 136 I HN 0.908 nan 8.210 nan 0.000 0.545 137 Q N 4.962 124.742 119.800 -0.033 0.000 2.062 137 Q HA -0.281 4.056 4.340 -0.005 0.000 0.209 137 Q C 2.334 178.290 176.000 -0.073 0.000 0.996 137 Q CA 2.417 58.200 55.803 -0.034 0.000 0.859 137 Q CB -0.224 28.503 28.738 -0.017 0.000 0.920 137 Q HN 0.917 nan 8.270 nan 0.000 0.415 138 A N 0.243 123.006 122.820 -0.095 0.000 1.892 138 A HA -0.211 4.106 4.320 -0.005 0.000 0.218 138 A C 2.375 179.849 177.584 -0.183 0.000 1.188 138 A CA 1.875 53.845 52.037 -0.111 0.000 0.631 138 A CB -0.984 17.954 19.000 -0.104 0.000 0.822 138 A HN 0.246 nan 8.150 nan 0.000 0.447 139 V N 0.124 119.884 119.914 -0.257 0.000 2.295 139 V HA -0.282 3.835 4.120 -0.005 0.000 0.246 139 V C 2.566 178.271 176.094 -0.649 0.000 1.049 139 V CA 1.995 63.992 62.300 -0.506 0.000 1.024 139 V CB -0.869 30.660 31.823 -0.489 0.000 0.648 139 V HN 0.579 nan 8.190 nan 0.000 0.447 140 L N -0.084 120.939 121.223 -0.334 0.000 2.042 140 L HA -0.196 4.141 4.340 -0.005 0.000 0.210 140 L C 2.639 179.447 176.870 -0.103 0.000 1.076 140 L CA 1.809 56.551 54.840 -0.163 0.000 0.749 140 L CB -0.694 41.328 42.059 -0.061 0.000 0.893 140 L HN 0.319 nan 8.230 nan 0.000 0.432 141 S N -0.100 115.540 115.700 -0.099 0.000 2.368 141 S HA -0.169 4.298 4.470 -0.005 0.000 0.225 141 S C 1.856 176.423 174.600 -0.055 0.000 1.030 141 S CA 1.098 59.271 58.200 -0.045 0.000 0.999 141 S CB -0.302 62.878 63.200 -0.032 0.000 0.844 141 S HN 0.201 nan 8.310 nan 0.000 0.459 142 L N 0.908 122.050 121.223 -0.133 0.000 2.012 142 L HA -0.088 4.249 4.340 -0.005 0.000 0.210 142 L C 1.941 178.810 176.870 -0.001 0.000 1.073 142 L CA 1.748 56.526 54.840 -0.103 0.000 0.748 142 L CB -0.784 41.163 42.059 -0.187 0.000 0.891 142 L HN 0.413 nan 8.230 nan 0.000 0.431 143 Y N -1.179 119.079 120.300 -0.071 0.000 2.145 143 Y HA -0.267 4.280 4.550 -0.004 0.000 0.286 143 Y C 2.496 178.360 175.900 -0.061 0.000 1.145 143 Y CA 0.418 58.468 58.100 -0.083 0.000 1.148 143 Y CB -0.479 37.914 38.460 -0.111 0.000 0.981 143 Y HN 0.322 nan 8.280 nan 0.000 0.507 144 A N 0.069 122.959 122.820 0.115 0.000 1.978 144 A HA -0.241 4.076 4.320 -0.005 0.000 0.220 144 A C 2.194 179.810 177.584 0.053 0.000 1.170 144 A CA 1.971 54.048 52.037 0.066 0.000 0.636 144 A CB -0.919 18.117 19.000 0.061 0.000 0.810 144 A HN 0.474 nan 8.150 nan 0.000 0.448 145 S N -1.119 114.608 115.700 0.046 0.000 2.650 145 S HA 0.364 4.831 4.470 -0.005 0.000 0.219 145 S C 1.193 175.814 174.600 0.035 0.000 0.960 145 S CA 0.887 59.109 58.200 0.036 0.000 0.925 145 S CB -0.862 62.354 63.200 0.027 0.000 0.775 145 S HN 1.975 nan 8.310 nan 0.000 0.525 146 G N 1.408 110.234 108.800 0.043 0.000 2.314 146 G HA2 -0.255 3.702 3.960 -0.005 0.000 0.292 146 G HA3 -0.255 3.702 3.960 -0.005 0.000 0.292 146 G C -0.141 174.776 174.900 0.027 0.000 1.059 146 G CA 0.095 45.211 45.100 0.027 0.000 0.982 146 G HN 0.667 nan 8.290 nan 0.000 0.505 147 R N -1.413 119.118 120.500 0.051 0.000 2.795 147 R HA 0.695 5.032 4.340 -0.005 0.000 0.275 147 R C 1.173 177.517 176.300 0.072 0.000 0.981 147 R CA -0.263 55.860 56.100 0.038 0.000 0.917 147 R CB 1.379 31.693 30.300 0.022 0.000 1.202 147 R HN 0.319 nan 8.270 nan 0.000 0.469 148 T N -3.371 111.197 114.554 0.023 0.000 2.971 148 T HA 0.143 4.490 4.350 -0.005 0.000 0.252 148 T C 0.441 175.112 174.700 -0.049 0.000 1.022 148 T CA 0.214 62.323 62.100 0.015 0.000 0.980 148 T CB 0.499 69.338 68.868 -0.047 0.000 1.044 148 T HN 0.391 nan 8.240 nan 0.000 0.501 149 T N 0.912 115.443 114.554 -0.039 0.000 2.881 149 T HA 0.725 5.072 4.350 -0.005 0.000 0.290 149 T C -0.270 174.439 174.700 0.015 0.000 1.000 149 T CA -0.222 61.870 62.100 -0.014 0.000 0.978 149 T CB 1.627 70.493 68.868 -0.003 0.000 0.997 149 T HN 0.714 nan 8.240 nan 0.000 0.443 150 G N 1.528 110.339 108.800 0.019 0.000 2.315 150 G HA2 0.481 4.438 3.960 -0.005 0.000 0.294 150 G HA3 0.481 4.438 3.960 -0.005 0.000 0.294 150 G C -2.150 172.744 174.900 -0.009 0.000 1.300 150 G CA -0.781 44.326 45.100 0.012 0.000 0.843 150 G HN 0.822 nan 8.290 nan 0.000 0.527 151 I N 0.595 121.154 120.570 -0.017 0.000 2.406 151 I HA 0.642 4.809 4.170 -0.005 0.000 0.290 151 I C -0.590 175.512 176.117 -0.024 0.000 0.999 151 I CA -1.069 60.210 61.300 -0.034 0.000 1.124 151 I CB 1.677 39.642 38.000 -0.057 0.000 1.289 151 I HN 0.301 nan 8.210 nan 0.000 0.441 152 V N 8.216 128.111 119.914 -0.032 0.000 2.407 152 V HA 0.340 4.457 4.120 -0.005 0.000 0.278 152 V C 0.245 176.334 176.094 -0.008 0.000 1.037 152 V CA -0.554 61.732 62.300 -0.023 0.000 0.900 152 V CB 1.457 33.255 31.823 -0.042 0.000 0.983 152 V HN 0.639 nan 8.190 nan 0.000 0.459 153 M N 5.019 124.621 119.600 0.003 0.000 2.080 153 M HA 0.381 4.858 4.480 -0.005 0.000 0.350 153 M C -0.906 175.400 176.300 0.010 0.000 1.143 153 M CA -0.342 54.961 55.300 0.006 0.000 1.064 153 M CB 0.494 33.098 32.600 0.007 0.000 1.429 153 M HN 0.706 nan 8.290 nan 0.000 0.418 154 D N 2.852 123.267 120.400 0.024 0.000 2.392 154 D HA 0.299 4.936 4.640 -0.005 0.000 0.228 154 D C -1.358 174.960 176.300 0.029 0.000 1.074 154 D CA 0.248 54.265 54.000 0.028 0.000 0.838 154 D CB 1.087 41.912 40.800 0.041 0.000 1.067 154 D HN 0.464 nan 8.370 nan 0.000 0.511 155 S N 2.433 118.137 115.700 0.008 0.000 2.596 155 S HA 0.758 5.225 4.470 -0.005 0.000 0.318 155 S C 0.187 174.784 174.600 -0.006 0.000 1.097 155 S CA -0.460 57.737 58.200 -0.005 0.000 1.080 155 S CB 0.858 64.049 63.200 -0.014 0.000 0.991 155 S HN 0.537 nan 8.310 nan 0.000 0.471 156 G N 2.736 111.532 108.800 -0.006 0.000 3.247 156 G HA2 0.255 4.212 3.960 -0.005 0.000 0.163 156 G HA3 0.255 4.212 3.960 -0.005 0.000 0.163 156 G C 0.196 175.081 174.900 -0.025 0.000 1.206 156 G CA -0.158 44.933 45.100 -0.015 0.000 0.918 156 G HN 0.610 nan 8.290 nan 0.000 0.625 157 D N -1.352 119.030 120.400 -0.031 0.000 2.183 157 D HA 0.117 4.754 4.640 -0.005 0.000 0.205 157 D C 2.146 178.406 176.300 -0.068 0.000 0.962 157 D CA 1.596 55.570 54.000 -0.044 0.000 0.849 157 D CB -0.005 40.770 40.800 -0.042 0.000 0.978 157 D HN 0.368 nan 8.370 nan 0.000 0.488 158 G N -0.806 107.953 108.800 -0.068 0.000 2.833 158 G HA2 0.325 4.282 3.960 -0.005 0.000 0.214 158 G HA3 0.325 4.282 3.960 -0.005 0.000 0.214 158 G C -0.166 174.689 174.900 -0.075 0.000 1.075 158 G CA 0.083 45.128 45.100 -0.091 0.000 0.799 158 G HN 0.198 nan 8.290 nan 0.000 0.541 159 V N 0.136 120.019 119.914 -0.052 0.000 3.120 159 V HA 0.710 4.827 4.120 -0.005 0.000 0.303 159 V C -1.421 174.626 176.094 -0.077 0.000 1.238 159 V CA -0.570 61.684 62.300 -0.078 0.000 1.008 159 V CB 2.432 34.233 31.823 -0.037 0.000 1.064 159 V HN 0.105 nan 8.190 nan 0.000 0.434 160 S N 2.727 118.321 115.700 -0.177 0.000 2.503 160 S HA 0.820 5.287 4.470 -0.005 0.000 0.301 160 S C -1.391 173.015 174.600 -0.323 0.000 1.087 160 S CA -0.457 57.652 58.200 -0.152 0.000 1.042 160 S CB 1.498 64.616 63.200 -0.136 0.000 1.043 160 S HN 0.852 nan 8.310 nan 0.000 0.489 161 H N 0.346 119.387 119.070 -0.049 0.000 2.851 161 H HA 0.545 5.099 4.556 -0.003 0.000 0.372 161 H C -0.414 174.883 175.328 -0.052 0.000 1.158 161 H CA -0.648 55.371 56.048 -0.048 0.000 1.159 161 H CB 1.663 31.401 29.762 -0.040 0.000 1.757 161 H HN 0.605 nan 8.280 nan 0.000 0.546 162 T N 0.196 114.789 114.554 0.065 0.000 2.756 162 T HA 0.561 4.908 4.350 -0.005 0.000 0.290 162 T C -0.720 173.985 174.700 0.008 0.000 0.985 162 T CA -0.797 61.312 62.100 0.015 0.000 0.955 162 T CB 0.397 69.249 68.868 -0.025 0.000 0.930 162 T HN 0.256 nan 8.240 nan 0.000 0.451 163 V N 5.371 125.276 119.914 -0.015 0.000 2.385 163 V HA 0.382 4.499 4.120 -0.005 0.000 0.277 163 V C -2.625 173.432 176.094 -0.060 0.000 1.012 163 V CA -1.999 60.275 62.300 -0.043 0.000 0.832 163 V CB 1.174 32.964 31.823 -0.055 0.000 1.028 163 V HN 0.734 nan 8.190 nan 0.000 0.436 164 P HA 0.483 nan 4.420 nan 0.000 0.276 164 P C -0.680 176.595 177.300 -0.043 0.000 1.230 164 P CA -0.007 63.053 63.100 -0.066 0.000 0.776 164 P CB 0.884 32.527 31.700 -0.094 0.000 0.888 165 I N 3.239 123.802 120.570 -0.011 0.000 2.499 165 I HA 0.358 4.525 4.170 -0.005 0.000 0.288 165 I C -0.973 175.203 176.117 0.099 0.000 1.048 165 I CA -0.866 60.439 61.300 0.010 0.000 1.062 165 I CB 1.879 39.834 38.000 -0.075 0.000 1.238 165 I HN 0.307 nan 8.210 nan 0.000 0.426 166 Y N 5.578 125.879 120.300 0.003 0.000 2.326 166 Y HA 0.317 4.864 4.550 -0.005 0.000 0.331 166 Y C 0.500 176.436 175.900 0.061 0.000 0.962 166 Y CA -0.370 57.748 58.100 0.029 0.000 1.167 166 Y CB 0.998 39.483 38.460 0.041 0.000 1.148 166 Y HN 0.703 nan 8.280 nan 0.000 0.463 167 E N 4.261 124.171 120.200 -0.483 0.000 2.586 167 E HA -0.285 4.062 4.350 -0.005 0.000 0.259 167 E C 0.895 177.422 176.600 -0.121 0.000 1.107 167 E CA 1.028 57.190 56.400 -0.397 0.000 0.754 167 E CB -1.336 27.994 29.700 -0.617 0.000 1.335 167 E HN 1.246 nan 8.360 nan 0.000 0.411 168 G N -1.390 107.326 108.800 -0.139 0.000 2.231 168 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.206 168 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.206 168 G C -0.293 174.192 174.900 -0.691 0.000 0.996 168 G CA 0.048 44.977 45.100 -0.286 0.000 0.645 168 G HN 0.216 nan 8.290 nan 0.000 0.498 169 Y N 0.997 121.286 120.300 -0.018 0.000 2.425 169 Y HA 0.722 5.269 4.550 -0.005 0.000 0.344 169 Y C 0.598 176.491 175.900 -0.013 0.000 0.969 169 Y CA -0.413 57.667 58.100 -0.033 0.000 1.052 169 Y CB 2.020 40.455 38.460 -0.040 0.000 1.215 169 Y HN 0.439 nan 8.280 nan 0.000 0.451 170 A N 3.018 125.898 122.820 0.100 0.000 2.386 170 A HA 0.543 4.860 4.320 -0.005 0.000 0.248 170 A C -0.675 176.936 177.584 0.044 0.000 1.082 170 A CA -0.450 51.604 52.037 0.029 0.000 0.789 170 A CB 0.107 19.100 19.000 -0.011 0.000 1.025 170 A HN 0.804 nan 8.150 nan 0.000 0.490 171 L N 3.050 124.241 121.223 -0.054 0.000 2.315 171 L HA 0.269 4.606 4.340 -0.005 0.000 0.278 171 L C -1.533 175.137 176.870 -0.334 0.000 1.088 171 L CA -1.531 53.189 54.840 -0.199 0.000 0.899 171 L CB 1.059 42.930 42.059 -0.313 0.000 1.277 171 L HN 0.544 nan 8.230 nan 0.000 0.431 172 P HA -0.214 nan 4.420 nan 0.000 0.216 172 P C 1.180 178.413 177.300 -0.111 0.000 1.150 172 P CA 1.648 64.706 63.100 -0.069 0.000 0.843 172 P CB -0.072 31.650 31.700 0.037 0.000 0.787 173 H N -0.953 118.124 119.070 0.012 0.000 2.489 173 H HA 0.193 4.746 4.556 -0.005 0.000 0.293 173 H C 1.575 176.897 175.328 -0.009 0.000 1.066 173 H CA 1.203 57.251 56.048 0.000 0.000 1.305 173 H CB -1.064 28.694 29.762 -0.007 0.000 1.386 173 H HN 0.112 nan 8.280 nan 0.000 0.551 174 A N 0.940 123.508 122.820 -0.421 0.000 2.308 174 A HA 0.278 4.595 4.320 -0.005 0.000 0.217 174 A C 0.621 178.127 177.584 -0.131 0.000 1.216 174 A CA -0.405 51.495 52.037 -0.228 0.000 0.864 174 A CB -0.138 18.676 19.000 -0.309 0.000 0.902 174 A HN 0.308 nan 8.150 nan 0.000 0.499 175 I N 1.172 121.679 120.570 -0.105 0.000 2.474 175 I HA 0.216 4.383 4.170 -0.005 0.000 0.287 175 I C -0.652 175.467 176.117 0.003 0.000 1.048 175 I CA -0.364 60.913 61.300 -0.038 0.000 1.383 175 I CB 1.198 39.188 38.000 -0.018 0.000 1.412 175 I HN 0.032 nan 8.210 nan 0.000 0.531 176 L N 6.612 127.846 121.223 0.018 0.000 2.362 176 L HA 0.529 4.866 4.340 -0.005 0.000 0.271 176 L C -0.248 176.615 176.870 -0.012 0.000 1.002 176 L CA -0.587 54.252 54.840 -0.002 0.000 0.818 176 L CB 1.733 43.769 42.059 -0.038 0.000 1.298 176 L HN 0.554 nan 8.230 nan 0.000 0.420 177 R N 2.875 123.325 120.500 -0.084 0.000 2.494 177 R HA 0.697 5.034 4.340 -0.005 0.000 0.305 177 R C -1.702 174.451 176.300 -0.246 0.000 0.959 177 R CA -0.678 55.240 56.100 -0.303 0.000 0.864 177 R CB 1.356 31.530 30.300 -0.209 0.000 1.159 177 R HN 0.440 nan 8.270 nan 0.000 0.446 178 L N 4.402 125.440 121.223 -0.307 0.000 2.316 178 L HA 0.359 4.696 4.340 -0.005 0.000 0.280 178 L C -0.930 175.816 176.870 -0.206 0.000 1.006 178 L CA -0.278 54.436 54.840 -0.210 0.000 0.836 178 L CB 1.625 43.575 42.059 -0.182 0.000 1.221 178 L HN 0.679 nan 8.230 nan 0.000 0.418 179 D N 5.387 125.693 120.400 -0.158 0.000 2.948 179 D HA 0.136 4.773 4.640 -0.005 0.000 0.241 179 D C -0.466 175.764 176.300 -0.116 0.000 1.198 179 D CA 0.736 54.659 54.000 -0.128 0.000 0.926 179 D CB -0.305 40.436 40.800 -0.099 0.000 1.151 179 D HN 0.361 nan 8.370 nan 0.000 0.441 180 L N 0.160 121.307 121.223 -0.126 0.000 2.441 180 L HA 0.642 4.979 4.340 -0.005 0.000 0.270 180 L C -1.080 175.728 176.870 -0.104 0.000 0.973 180 L CA -0.321 54.450 54.840 -0.115 0.000 0.842 180 L CB 1.214 43.192 42.059 -0.135 0.000 1.239 180 L HN 0.080 nan 8.230 nan 0.000 0.406 181 A N 2.933 125.707 122.820 -0.076 0.000 2.733 181 A HA 0.682 4.999 4.320 -0.005 0.000 0.299 181 A C 0.823 178.400 177.584 -0.013 0.000 1.252 181 A CA 0.134 52.143 52.037 -0.047 0.000 0.677 181 A CB 0.226 19.194 19.000 -0.054 0.000 1.361 181 A HN 0.751 nan 8.150 nan 0.000 0.528 182 G N -0.228 108.574 108.800 0.002 0.000 2.529 182 G HA2 -0.268 3.689 3.960 -0.005 0.000 0.219 182 G HA3 -0.268 3.689 3.960 -0.005 0.000 0.219 182 G C 1.485 176.388 174.900 0.005 0.000 1.177 182 G CA 1.686 46.799 45.100 0.022 0.000 0.773 182 G HN 0.796 nan 8.290 nan 0.000 0.573 183 R N 0.323 120.803 120.500 -0.034 0.000 2.083 183 R HA -0.103 4.234 4.340 -0.005 0.000 0.237 183 R C 2.289 178.575 176.300 -0.022 0.000 1.137 183 R CA 1.903 57.975 56.100 -0.047 0.000 0.951 183 R CB -0.285 29.949 30.300 -0.109 0.000 0.851 183 R HN 0.322 nan 8.270 nan 0.000 0.434 184 D N 0.095 120.479 120.400 -0.026 0.000 2.149 184 D HA -0.175 4.462 4.640 -0.005 0.000 0.198 184 D C 1.741 178.068 176.300 0.045 0.000 0.990 184 D CA 0.998 54.992 54.000 -0.009 0.000 0.839 184 D CB -0.005 40.770 40.800 -0.043 0.000 0.948 184 D HN 0.178 nan 8.370 nan 0.000 0.460 185 L N 0.867 122.126 121.223 0.060 0.000 2.109 185 L HA -0.062 4.275 4.340 -0.005 0.000 0.207 185 L C 2.515 179.454 176.870 0.114 0.000 1.086 185 L CA 1.368 56.281 54.840 0.122 0.000 0.760 185 L CB -1.087 41.064 42.059 0.153 0.000 0.910 185 L HN -0.029 nan 8.230 nan 0.000 0.437 186 T N -0.822 113.767 114.554 0.059 0.000 2.737 186 T HA -0.153 4.194 4.350 -0.005 0.000 0.265 186 T C 1.461 176.157 174.700 -0.007 0.000 1.038 186 T CA 1.459 63.562 62.100 0.005 0.000 1.144 186 T CB -0.195 68.664 68.868 -0.016 0.000 0.866 186 T HN 0.262 nan 8.240 nan 0.000 0.434 187 D N 0.232 120.645 120.400 0.022 0.000 2.104 187 D HA -0.098 4.539 4.640 -0.005 0.000 0.194 187 D C 1.758 178.102 176.300 0.075 0.000 0.994 187 D CA 1.034 55.053 54.000 0.031 0.000 0.830 187 D CB -0.548 40.275 40.800 0.038 0.000 0.959 187 D HN 0.354 nan 8.370 nan 0.000 0.452 188 Y N 0.832 121.115 120.300 -0.027 0.000 2.165 188 Y HA -0.220 4.324 4.550 -0.010 0.000 0.286 188 Y C 2.297 178.179 175.900 -0.030 0.000 1.155 188 Y CA 1.337 59.426 58.100 -0.019 0.000 1.164 188 Y CB -0.462 37.994 38.460 -0.006 0.000 0.978 188 Y HN -0.099 nan 8.280 nan 0.000 0.513 189 M N -0.351 119.178 119.600 -0.118 0.000 2.159 189 M HA -0.197 4.280 4.480 -0.005 0.000 0.263 189 M C 2.328 178.499 176.300 -0.213 0.000 1.063 189 M CA 1.883 57.049 55.300 -0.224 0.000 1.110 189 M CB -0.488 32.024 32.600 -0.146 0.000 1.374 189 M HN 0.432 nan 8.290 nan 0.000 0.411 190 M N -0.563 118.938 119.600 -0.165 0.000 2.132 190 M HA -0.235 4.242 4.480 -0.005 0.000 0.263 190 M C 2.098 178.387 176.300 -0.020 0.000 1.065 190 M CA 1.903 57.123 55.300 -0.134 0.000 1.122 190 M CB -0.232 32.306 32.600 -0.103 0.000 1.365 190 M HN 0.320 nan 8.290 nan 0.000 0.411 191 K N 0.831 121.203 120.400 -0.047 0.000 2.026 191 K HA -0.188 4.129 4.320 -0.005 0.000 0.208 191 K C 1.761 178.315 176.600 -0.076 0.000 1.048 191 K CA 2.112 58.382 56.287 -0.028 0.000 0.929 191 K CB -0.511 31.994 32.500 0.009 0.000 0.713 191 K HN 0.664 nan 8.250 nan 0.000 0.439 192 I N -1.781 118.659 120.570 -0.216 0.000 2.617 192 I HA -0.093 4.074 4.170 -0.005 0.000 0.256 192 I C 1.686 177.753 176.117 -0.083 0.000 1.167 192 I CA 0.807 61.975 61.300 -0.220 0.000 1.469 192 I CB -0.183 37.558 38.000 -0.432 0.000 1.098 192 I HN 0.061 nan 8.210 nan 0.000 0.436 193 L N 0.941 122.169 121.223 0.008 0.000 2.156 193 L HA -0.073 4.264 4.340 -0.005 0.000 0.208 193 L C 2.649 179.674 176.870 0.258 0.000 1.095 193 L CA 1.304 56.276 54.840 0.219 0.000 0.770 193 L CB -0.725 41.558 42.059 0.374 0.000 0.914 193 L HN 0.251 nan 8.230 nan 0.000 0.439 194 T N -0.562 114.115 114.554 0.205 0.000 2.708 194 T HA -0.196 4.151 4.350 -0.005 0.000 0.266 194 T C 1.736 176.445 174.700 0.014 0.000 1.037 194 T CA 1.354 63.528 62.100 0.122 0.000 1.146 194 T CB -0.083 68.854 68.868 0.115 0.000 0.865 194 T HN 0.335 nan 8.240 nan 0.000 0.435 195 E N 0.433 120.627 120.200 -0.009 0.000 2.118 195 E HA -0.192 4.155 4.350 -0.005 0.000 0.195 195 E C 2.317 178.869 176.600 -0.080 0.000 0.992 195 E CA 0.928 57.301 56.400 -0.046 0.000 0.804 195 E CB -0.092 29.575 29.700 -0.054 0.000 0.741 195 E HN 0.156 nan 8.360 nan 0.000 0.458 196 R N -0.194 120.252 120.500 -0.090 0.000 2.200 196 R HA -0.139 4.198 4.340 -0.005 0.000 0.234 196 R C 1.266 177.393 176.300 -0.289 0.000 1.127 196 R CA 1.917 57.918 56.100 -0.164 0.000 0.989 196 R CB -0.201 30.026 30.300 -0.123 0.000 0.869 196 R HN 0.262 nan 8.270 nan 0.000 0.459 197 G N -3.376 105.271 108.800 -0.256 0.000 2.260 197 G HA2 -0.214 3.743 3.960 -0.005 0.000 0.179 197 G HA3 -0.214 3.743 3.960 -0.005 0.000 0.179 197 G C -0.164 174.550 174.900 -0.311 0.000 1.002 197 G CA -0.067 44.856 45.100 -0.296 0.000 0.677 197 G HN 0.291 nan 8.290 nan 0.000 0.486 198 Y N 0.761 120.999 120.300 -0.104 0.000 2.326 198 Y HA 0.669 5.215 4.550 -0.007 0.000 0.324 198 Y C 0.880 176.571 175.900 -0.347 0.000 1.291 198 Y CA 0.014 57.962 58.100 -0.254 0.000 1.348 198 Y CB 1.805 40.081 38.460 -0.306 0.000 1.294 198 Y HN 0.106 nan 8.280 nan 0.000 0.525 199 S N 1.476 116.939 115.700 -0.395 0.000 2.677 199 S HA 0.522 4.989 4.470 -0.005 0.000 0.283 199 S C -1.685 172.575 174.600 -0.567 0.000 1.159 199 S CA -0.679 57.321 58.200 -0.335 0.000 1.001 199 S CB 0.036 63.150 63.200 -0.143 0.000 1.032 199 S HN 0.447 nan 8.310 nan 0.000 0.487 200 F N 3.050 123.024 119.950 0.041 0.000 2.325 200 F HA 0.416 4.939 4.527 -0.007 0.000 0.369 200 F C 1.309 177.122 175.800 0.020 0.000 1.095 200 F CA -0.548 57.466 58.000 0.024 0.000 1.082 200 F CB 1.943 40.949 39.000 0.011 0.000 1.289 200 F HN 0.519 nan 8.300 nan 0.000 0.462 201 T N -0.364 114.258 114.554 0.114 0.000 2.964 201 T HA 0.013 4.360 4.350 -0.005 0.000 0.249 201 T C 1.084 175.826 174.700 0.069 0.000 1.000 201 T CA 0.488 62.633 62.100 0.074 0.000 0.992 201 T CB 0.112 68.998 68.868 0.030 0.000 1.087 201 T HN 0.661 nan 8.240 nan 0.000 0.489 202 T N 0.942 115.542 114.554 0.076 0.000 2.724 202 T HA 0.033 4.380 4.350 -0.005 0.000 0.324 202 T C 1.806 176.543 174.700 0.062 0.000 1.071 202 T CA 0.594 62.731 62.100 0.062 0.000 1.061 202 T CB 0.533 69.439 68.868 0.064 0.000 0.990 202 T HN 0.279 nan 8.240 nan 0.000 0.543 203 T N -1.513 113.068 114.554 0.044 0.000 2.881 203 T HA -0.021 4.326 4.350 -0.005 0.000 0.270 203 T C 1.728 176.452 174.700 0.040 0.000 1.068 203 T CA 0.713 62.834 62.100 0.036 0.000 1.131 203 T CB -0.646 68.235 68.868 0.022 0.000 0.871 203 T HN 0.917 nan 8.240 nan 0.000 0.479 204 A N 0.470 123.320 122.820 0.049 0.000 2.579 204 A HA 0.809 5.126 4.320 -0.005 0.000 0.273 204 A C 2.139 179.758 177.584 0.059 0.000 1.363 204 A CA 0.381 52.448 52.037 0.050 0.000 0.953 204 A CB -0.888 18.143 19.000 0.052 0.000 1.034 204 A HN 0.591 nan 8.150 nan 0.000 0.536 205 A N 0.253 123.112 122.820 0.065 0.000 1.854 205 A HA 0.215 4.532 4.320 -0.005 0.000 0.214 205 A C 2.439 179.994 177.584 -0.048 0.000 1.192 205 A CA 1.611 53.690 52.037 0.071 0.000 0.611 205 A CB -0.956 18.117 19.000 0.121 0.000 0.832 205 A HN 1.071 nan 8.150 nan 0.000 0.442 206 A N -0.068 122.735 122.820 -0.029 0.000 1.908 206 A HA 0.104 4.421 4.320 -0.005 0.000 0.218 206 A C 2.494 180.046 177.584 -0.053 0.000 1.181 206 A CA 2.339 54.346 52.037 -0.050 0.000 0.627 206 A CB -1.041 17.955 19.000 -0.007 0.000 0.818 206 A HN 1.090 nan 8.150 nan 0.000 0.445 207 A N -0.370 122.439 122.820 -0.019 0.000 1.930 207 A HA -0.021 4.296 4.320 -0.005 0.000 0.217 207 A C 2.113 179.685 177.584 -0.020 0.000 1.175 207 A CA 1.424 53.457 52.037 -0.007 0.000 0.627 207 A CB -0.546 18.465 19.000 0.018 0.000 0.815 207 A HN 0.499 nan 8.150 nan 0.000 0.443 208 I N -0.606 119.948 120.570 -0.027 0.000 2.202 208 I HA -0.187 3.980 4.170 -0.005 0.000 0.242 208 I C 2.222 178.212 176.117 -0.211 0.000 1.091 208 I CA 1.082 62.365 61.300 -0.028 0.000 1.368 208 I CB -0.160 37.864 38.000 0.041 0.000 1.058 208 I HN 0.144 nan 8.210 nan 0.000 0.410 209 V N 0.535 120.257 119.914 -0.320 0.000 2.591 209 V HA -0.176 3.941 4.120 -0.005 0.000 0.249 209 V C 2.531 178.472 176.094 -0.255 0.000 1.053 209 V CA 1.401 63.438 62.300 -0.438 0.000 1.068 209 V CB -0.700 30.796 31.823 -0.544 0.000 0.689 209 V HN 0.373 nan 8.190 nan 0.000 0.462 210 R N 0.610 121.017 120.500 -0.155 0.000 2.073 210 R HA -0.231 4.106 4.340 -0.005 0.000 0.234 210 R C 2.097 178.351 176.300 -0.077 0.000 1.134 210 R CA 2.296 58.345 56.100 -0.086 0.000 0.952 210 R CB -0.438 29.834 30.300 -0.046 0.000 0.850 210 R HN 0.545 nan 8.270 nan 0.000 0.433 211 D N -0.230 120.131 120.400 -0.066 0.000 2.182 211 D HA -0.139 4.498 4.640 -0.005 0.000 0.201 211 D C 1.756 178.004 176.300 -0.086 0.000 0.986 211 D CA 1.241 55.229 54.000 -0.019 0.000 0.847 211 D CB 0.063 40.913 40.800 0.083 0.000 0.942 211 D HN 0.343 nan 8.370 nan 0.000 0.467 212 I N 0.014 120.406 120.570 -0.297 0.000 2.233 212 I HA -0.188 3.979 4.170 -0.005 0.000 0.243 212 I C 2.438 178.472 176.117 -0.138 0.000 1.093 212 I CA 0.751 61.802 61.300 -0.416 0.000 1.380 212 I CB -0.259 37.355 38.000 -0.643 0.000 1.067 212 I HN -0.004 nan 8.210 nan 0.000 0.413 213 K N 1.309 121.656 120.400 -0.089 0.000 2.015 213 K HA -0.282 4.035 4.320 -0.005 0.000 0.216 213 K C 1.933 178.576 176.600 0.072 0.000 1.052 213 K CA 2.216 58.537 56.287 0.055 0.000 0.937 213 K CB -0.126 32.412 32.500 0.063 0.000 0.719 213 K HN 0.357 nan 8.250 nan 0.000 0.446 214 E N -0.354 119.833 120.200 -0.022 0.000 2.208 214 E HA -0.119 4.228 4.350 -0.005 0.000 0.193 214 E C 1.967 178.559 176.600 -0.013 0.000 0.988 214 E CA 0.728 57.083 56.400 -0.075 0.000 0.828 214 E CB 0.210 29.866 29.700 -0.073 0.000 0.763 214 E HN 0.233 nan 8.360 nan 0.000 0.478 215 K N -0.017 120.408 120.400 0.042 0.000 2.242 215 K HA 0.104 4.421 4.320 -0.005 0.000 0.200 215 K C 1.830 178.502 176.600 0.120 0.000 1.050 215 K CA 0.562 56.901 56.287 0.087 0.000 0.981 215 K CB 0.531 33.120 32.500 0.149 0.000 0.795 215 K HN 0.154 nan 8.250 nan 0.000 0.477 216 L N -0.156 121.147 121.223 0.133 0.000 2.840 216 L HA 0.285 4.622 4.340 -0.005 0.000 0.249 216 L C 0.752 177.789 176.870 0.277 0.000 1.119 216 L CA -0.248 54.701 54.840 0.181 0.000 0.930 216 L CB 0.520 42.668 42.059 0.148 0.000 1.295 216 L HN -0.134 nan 8.230 nan 0.000 0.534 217 A N 0.451 123.448 122.820 0.296 0.000 2.332 217 A HA 0.489 4.806 4.320 -0.005 0.000 0.258 217 A C -0.806 177.106 177.584 0.546 0.000 1.087 217 A CA 0.138 52.393 52.037 0.363 0.000 0.802 217 A CB 0.052 19.306 19.000 0.424 0.000 1.042 217 A HN 0.322 nan 8.150 nan 0.000 0.489 218 Y N -2.274 118.197 120.300 0.285 0.000 2.656 218 Y HA 0.591 5.139 4.550 -0.003 0.000 0.334 218 Y C -1.129 174.865 175.900 0.158 0.000 1.179 218 Y CA -1.467 56.793 58.100 0.267 0.000 1.050 218 Y CB 0.698 39.283 38.460 0.209 0.000 1.308 218 Y HN 0.394 nan 8.280 nan 0.000 0.456 219 V N 2.702 122.741 119.914 0.208 0.000 2.432 219 V HA 0.675 4.792 4.120 -0.005 0.000 0.275 219 V C 0.458 176.606 176.094 0.089 0.000 1.043 219 V CA -0.300 62.026 62.300 0.043 0.000 0.925 219 V CB 0.732 32.603 31.823 0.080 0.000 0.985 219 V HN 0.992 nan 8.190 nan 0.000 0.466 220 A N 4.380 127.185 122.820 -0.024 0.000 2.450 220 A HA 0.380 4.697 4.320 -0.005 0.000 0.255 220 A C 0.920 178.455 177.584 -0.083 0.000 1.096 220 A CA -0.259 51.762 52.037 -0.026 0.000 0.778 220 A CB 0.270 19.210 19.000 -0.099 0.000 1.031 220 A HN 0.859 nan 8.150 nan 0.000 0.494 221 L N 1.335 122.525 121.223 -0.055 0.000 2.017 221 L HA -0.008 4.329 4.340 -0.005 0.000 0.208 221 L C 0.551 177.357 176.870 -0.106 0.000 1.073 221 L CA 2.185 56.970 54.840 -0.091 0.000 0.745 221 L CB -0.140 41.887 42.059 -0.054 0.000 0.894 221 L HN 0.751 nan 8.230 nan 0.000 0.432 222 D N -1.508 118.844 120.400 -0.080 0.000 2.446 222 D HA 0.038 4.675 4.640 -0.005 0.000 0.251 222 D C 0.834 177.115 176.300 -0.032 0.000 1.137 222 D CA -0.471 53.495 54.000 -0.057 0.000 0.890 222 D CB 0.522 41.285 40.800 -0.062 0.000 1.071 222 D HN 0.083 nan 8.370 nan 0.000 0.528 223 F N 3.561 123.434 119.950 -0.129 0.000 2.091 223 F HA -0.207 4.318 4.527 -0.003 0.000 0.299 223 F C 1.754 177.548 175.800 -0.009 0.000 1.103 223 F CA 1.681 59.643 58.000 -0.062 0.000 1.228 223 F CB 0.294 39.304 39.000 0.017 0.000 0.984 223 F HN 0.354 nan 8.300 nan 0.000 0.477 224 E N 0.567 120.691 120.200 -0.127 0.000 2.031 224 E HA -0.177 4.170 4.350 -0.005 0.000 0.193 224 E C 2.481 178.957 176.600 -0.206 0.000 0.994 224 E CA 1.321 57.595 56.400 -0.211 0.000 0.800 224 E CB -1.220 28.446 29.700 -0.056 0.000 0.752 224 E HN 0.450 nan 8.360 nan 0.000 0.447 225 A N 1.867 124.601 122.820 -0.143 0.000 1.908 225 A HA -0.218 4.099 4.320 -0.005 0.000 0.218 225 A C 2.059 179.533 177.584 -0.184 0.000 1.181 225 A CA 1.577 53.536 52.037 -0.130 0.000 0.627 225 A CB -0.357 18.585 19.000 -0.097 0.000 0.818 225 A HN 0.094 nan 8.150 nan 0.000 0.445 226 E N -0.631 119.388 120.200 -0.301 0.000 2.077 226 E HA -0.177 4.170 4.350 -0.005 0.000 0.193 226 E C 2.071 178.489 176.600 -0.304 0.000 0.989 226 E CA 1.101 57.197 56.400 -0.507 0.000 0.800 226 E CB -0.431 28.531 29.700 -1.230 0.000 0.746 226 E HN 0.496 nan 8.360 nan 0.000 0.452 227 M N 0.571 120.024 119.600 -0.245 0.000 2.106 227 M HA -0.207 4.270 4.480 -0.005 0.000 0.259 227 M C 2.119 178.400 176.300 -0.031 0.000 1.068 227 M CA 1.567 56.826 55.300 -0.069 0.000 1.100 227 M CB -0.910 31.510 32.600 -0.299 0.000 1.351 227 M HN 0.030 nan 8.290 nan 0.000 0.404 228 Q N -0.586 119.168 119.800 -0.078 0.000 2.020 228 Q HA -0.055 4.282 4.340 -0.005 0.000 0.198 228 Q C 2.075 178.062 176.000 -0.022 0.000 0.974 228 Q CA 2.104 57.879 55.803 -0.046 0.000 0.829 228 Q CB -0.705 27.999 28.738 -0.056 0.000 0.894 228 Q HN 0.468 nan 8.270 nan 0.000 0.433 229 T N 0.557 115.089 114.554 -0.036 0.000 2.685 229 T HA -0.254 4.093 4.350 -0.005 0.000 0.268 229 T C 1.706 176.429 174.700 0.039 0.000 1.034 229 T CA 1.490 63.582 62.100 -0.012 0.000 1.149 229 T CB -0.476 68.368 68.868 -0.040 0.000 0.860 229 T HN 0.422 nan 8.240 nan 0.000 0.449 230 A N 1.028 123.903 122.820 0.091 0.000 1.929 230 A HA 0.318 4.635 4.320 -0.005 0.000 0.216 230 A C 2.558 180.192 177.584 0.084 0.000 1.176 230 A CA 1.530 53.662 52.037 0.157 0.000 0.628 230 A CB -0.829 18.363 19.000 0.321 0.000 0.816 230 A HN 0.512 nan 8.150 nan 0.000 0.444 231 A N -0.324 122.526 122.820 0.050 0.000 2.067 231 A HA 0.090 4.407 4.320 -0.005 0.000 0.217 231 A C 2.224 179.816 177.584 0.014 0.000 1.156 231 A CA 1.863 53.913 52.037 0.021 0.000 0.683 231 A CB -0.414 18.587 19.000 0.002 0.000 0.808 231 A HN 0.956 nan 8.150 nan 0.000 0.455 232 S N -2.487 113.221 115.700 0.015 0.000 2.540 232 S HA 0.367 4.834 4.470 -0.005 0.000 0.222 232 S C 0.468 175.076 174.600 0.013 0.000 1.008 232 S CA 0.612 58.817 58.200 0.008 0.000 0.939 232 S CB -0.057 63.143 63.200 0.000 0.000 0.865 232 S HN 0.447 nan 8.310 nan 0.000 0.499 233 S N 0.237 115.952 115.700 0.024 0.000 2.671 233 S HA 0.582 5.049 4.470 -0.005 0.000 0.277 233 S C 0.314 174.939 174.600 0.041 0.000 1.165 233 S CA 0.122 58.338 58.200 0.027 0.000 0.822 233 S CB 1.459 64.672 63.200 0.023 0.000 1.150 233 S HN 0.473 nan 8.310 nan 0.000 0.479 234 S N 1.081 116.805 115.700 0.040 0.000 2.540 234 S HA 0.307 4.774 4.470 -0.005 0.000 0.218 234 S C 1.626 176.261 174.600 0.060 0.000 0.977 234 S CA 0.469 58.699 58.200 0.051 0.000 0.918 234 S CB -0.019 63.206 63.200 0.042 0.000 0.806 234 S HN 0.971 nan 8.310 nan 0.000 0.496 235 A N 2.094 124.945 122.820 0.052 0.000 2.024 235 A HA 0.132 4.449 4.320 -0.005 0.000 0.220 235 A C 1.972 179.597 177.584 0.069 0.000 1.164 235 A CA 1.202 53.268 52.037 0.048 0.000 0.643 235 A CB -0.685 18.333 19.000 0.030 0.000 0.806 235 A HN 0.615 nan 8.150 nan 0.000 0.451 236 L N -0.559 120.730 121.223 0.110 0.000 2.592 236 L HA 0.105 4.442 4.340 -0.005 0.000 0.227 236 L C 0.221 177.205 176.870 0.190 0.000 1.127 236 L CA -0.197 54.748 54.840 0.175 0.000 0.884 236 L CB -0.143 42.090 42.059 0.290 0.000 1.065 236 L HN 0.359 nan 8.230 nan 0.000 0.457 237 E N 1.479 121.762 120.200 0.138 0.000 2.338 237 E HA 0.231 4.578 4.350 -0.005 0.000 0.272 237 E C -0.357 176.313 176.600 0.118 0.000 1.029 237 E CA -0.071 56.406 56.400 0.128 0.000 0.872 237 E CB 0.982 30.743 29.700 0.101 0.000 1.015 237 E HN -0.048 nan 8.360 nan 0.000 0.417 238 K N 1.292 121.769 120.400 0.128 0.000 2.375 238 K HA 0.395 4.712 4.320 -0.005 0.000 0.249 238 K C -0.706 175.969 176.600 0.125 0.000 0.942 238 K CA -0.776 55.584 56.287 0.121 0.000 0.806 238 K CB 2.242 34.825 32.500 0.138 0.000 1.227 238 K HN 0.277 nan 8.250 nan 0.000 0.430 239 S N 1.151 116.917 115.700 0.110 0.000 2.525 239 S HA 0.393 4.860 4.470 -0.005 0.000 0.278 239 S C -1.190 173.496 174.600 0.144 0.000 1.234 239 S CA -0.428 57.834 58.200 0.104 0.000 1.058 239 S CB 0.243 63.478 63.200 0.058 0.000 0.983 239 S HN 0.466 nan 8.310 nan 0.000 0.495 240 Y N 2.286 122.587 120.300 0.001 0.000 2.346 240 Y HA 0.341 4.890 4.550 -0.002 0.000 0.332 240 Y C -0.437 175.453 175.900 -0.016 0.000 0.985 240 Y CA -0.683 57.414 58.100 -0.004 0.000 1.112 240 Y CB 1.018 39.474 38.460 -0.005 0.000 1.170 240 Y HN 0.664 nan 8.280 nan 0.000 0.447 241 E N 6.961 126.835 120.200 -0.544 0.000 2.152 241 E HA 0.337 4.684 4.350 -0.005 0.000 0.285 241 E C -1.045 175.320 176.600 -0.391 0.000 1.043 241 E CA -0.389 55.802 56.400 -0.349 0.000 0.839 241 E CB 0.615 30.165 29.700 -0.250 0.000 1.069 241 E HN 0.773 nan 8.360 nan 0.000 0.399 242 L N 5.774 126.936 121.223 -0.102 0.000 2.472 242 L HA 0.171 4.508 4.340 -0.005 0.000 0.260 242 L C -1.443 175.422 176.870 -0.008 0.000 1.209 242 L CA -1.601 53.260 54.840 0.035 0.000 0.817 242 L CB 0.110 42.228 42.059 0.098 0.000 1.106 242 L HN 0.555 nan 8.230 nan 0.000 0.479 243 P HA -0.209 nan 4.420 nan 0.000 0.216 243 P C 0.647 177.949 177.300 0.003 0.000 1.154 243 P CA 1.401 64.512 63.100 0.017 0.000 0.865 243 P CB -0.032 31.694 31.700 0.042 0.000 0.789 244 D N -2.145 118.262 120.400 0.011 0.000 2.363 244 D HA 0.040 4.677 4.640 -0.005 0.000 0.226 244 D C 1.418 177.712 176.300 -0.009 0.000 1.020 244 D CA 0.923 54.924 54.000 0.002 0.000 0.892 244 D CB -0.967 39.837 40.800 0.007 0.000 0.900 244 D HN 0.277 nan 8.370 nan 0.000 0.531 245 G N -0.571 108.216 108.800 -0.021 0.000 2.195 245 G HA2 -0.304 3.653 3.960 -0.005 0.000 0.246 245 G HA3 -0.304 3.653 3.960 -0.005 0.000 0.246 245 G C 0.100 174.984 174.900 -0.026 0.000 0.984 245 G CA 0.013 45.095 45.100 -0.030 0.000 0.633 245 G HN 0.473 nan 8.290 nan 0.000 0.525 246 Q N 0.157 119.947 119.800 -0.017 0.000 2.337 246 Q HA 0.452 4.789 4.340 -0.005 0.000 0.270 246 Q C -0.003 175.985 176.000 -0.021 0.000 1.002 246 Q CA 0.091 55.886 55.803 -0.014 0.000 0.888 246 Q CB 1.791 30.521 28.738 -0.012 0.000 1.222 246 Q HN 0.209 nan 8.270 nan 0.000 0.400 247 V N 5.201 125.107 119.914 -0.013 0.000 2.370 247 V HA 0.421 4.538 4.120 -0.005 0.000 0.283 247 V C 0.103 176.196 176.094 -0.002 0.000 1.023 247 V CA -0.485 61.810 62.300 -0.008 0.000 0.857 247 V CB 0.787 32.610 31.823 -0.001 0.000 0.985 247 V HN 0.605 nan 8.190 nan 0.000 0.443 248 I N 1.615 122.169 120.570 -0.027 0.000 2.863 248 I HA 0.777 4.944 4.170 -0.005 0.000 0.311 248 I C -0.143 175.989 176.117 0.025 0.000 1.026 248 I CA -0.387 60.833 61.300 -0.135 0.000 1.077 248 I CB 2.483 40.061 38.000 -0.703 0.000 1.262 248 I HN 0.392 nan 8.210 nan 0.000 0.461 249 T N 4.846 119.492 114.554 0.153 0.000 2.824 249 T HA 0.569 4.916 4.350 -0.005 0.000 0.280 249 T C -0.238 174.584 174.700 0.203 0.000 0.995 249 T CA -0.320 61.887 62.100 0.179 0.000 1.009 249 T CB 1.240 70.217 68.868 0.182 0.000 0.955 249 T HN 0.300 nan 8.240 nan 0.000 0.452 250 I N 3.351 124.007 120.570 0.144 0.000 2.354 250 I HA 0.407 4.574 4.170 -0.005 0.000 0.286 250 I C 0.953 177.133 176.117 0.106 0.000 1.007 250 I CA -0.385 60.983 61.300 0.114 0.000 1.167 250 I CB 0.611 38.658 38.000 0.079 0.000 1.320 250 I HN 0.805 nan 8.210 nan 0.000 0.458 251 G N 5.710 114.553 108.800 0.071 0.000 2.766 251 G HA2 -0.037 3.920 3.960 -0.005 0.000 0.206 251 G HA3 -0.037 3.920 3.960 -0.005 0.000 0.206 251 G C 0.846 175.729 174.900 -0.029 0.000 2.072 251 G CA 0.197 45.334 45.100 0.060 0.000 0.798 251 G HN 0.570 nan 8.290 nan 0.000 0.703 252 N N 0.912 119.512 118.700 -0.168 0.000 2.463 252 N HA 0.039 4.776 4.740 -0.005 0.000 0.181 252 N C 1.443 176.477 175.510 -0.793 0.000 1.078 252 N CA 1.074 53.763 53.050 -0.602 0.000 0.902 252 N CB -0.078 38.177 38.487 -0.386 0.000 0.970 252 N HN 0.373 nan 8.380 nan 0.000 0.451 253 E N 0.909 120.882 120.200 -0.377 0.000 2.209 253 E HA -0.064 4.283 4.350 -0.005 0.000 0.196 253 E C 1.821 178.250 176.600 -0.284 0.000 0.993 253 E CA 0.913 57.136 56.400 -0.295 0.000 0.819 253 E CB -0.112 29.491 29.700 -0.161 0.000 0.745 253 E HN 0.448 nan 8.360 nan 0.000 0.477 254 R N -0.211 120.147 120.500 -0.237 0.000 2.083 254 R HA -0.152 4.185 4.340 -0.005 0.000 0.237 254 R C 2.047 178.206 176.300 -0.234 0.000 1.137 254 R CA 1.856 57.907 56.100 -0.082 0.000 0.951 254 R CB -0.449 29.969 30.300 0.197 0.000 0.851 254 R HN 0.399 nan 8.270 nan 0.000 0.434 255 F N -1.244 118.510 119.950 -0.326 0.000 2.717 255 F HA 0.343 4.868 4.527 -0.003 0.000 0.295 255 F C 1.884 177.643 175.800 -0.068 0.000 1.117 255 F CA -0.414 57.327 58.000 -0.432 0.000 1.361 255 F CB -0.166 38.429 39.000 -0.675 0.000 1.112 255 F HN -0.298 nan 8.300 nan 0.000 0.594 256 R N 0.456 120.782 120.500 -0.289 0.000 2.092 256 R HA -0.119 4.218 4.340 -0.005 0.000 0.231 256 R C 2.400 178.787 176.300 0.145 0.000 1.119 256 R CA 1.399 57.544 56.100 0.075 0.000 0.970 256 R CB -1.063 29.227 30.300 -0.017 0.000 0.864 256 R HN 0.577 nan 8.270 nan 0.000 0.440 257 C N 1.902 121.194 119.300 -0.014 0.000 2.413 257 C HA -0.015 4.442 4.460 -0.005 0.000 0.278 257 C C -0.517 174.492 174.990 0.032 0.000 1.224 257 C CA 0.732 59.804 59.018 0.090 0.000 1.732 257 C CB -1.053 26.672 27.740 -0.026 0.000 2.050 257 C HN 0.273 nan 8.230 nan 0.000 0.463 258 P HA -0.005 nan 4.420 nan 0.000 0.231 258 P C 1.159 178.338 177.300 -0.202 0.000 1.168 258 P CA 1.431 64.246 63.100 -0.476 0.000 0.779 258 P CB -0.338 30.632 31.700 -1.218 0.000 0.844 259 E N 1.548 121.675 120.200 -0.122 0.000 2.233 259 E HA -0.209 4.138 4.350 -0.005 0.000 0.199 259 E C 1.876 178.280 176.600 -0.326 0.000 1.004 259 E CA 1.620 57.896 56.400 -0.207 0.000 0.819 259 E CB -1.116 28.312 29.700 -0.453 0.000 0.738 259 E HN 0.168 nan 8.360 nan 0.000 0.478 260 A N -0.183 122.478 122.820 -0.265 0.000 2.121 260 A HA -0.036 4.281 4.320 -0.005 0.000 0.218 260 A C 2.083 179.467 177.584 -0.334 0.000 1.154 260 A CA 0.807 52.610 52.037 -0.390 0.000 0.679 260 A CB -0.452 18.372 19.000 -0.293 0.000 0.795 260 A HN 0.345 nan 8.150 nan 0.000 0.458 261 L N -2.114 118.933 121.223 -0.293 0.000 2.093 261 L HA -0.125 4.212 4.340 -0.005 0.000 0.208 261 L C 2.089 178.640 176.870 -0.532 0.000 1.085 261 L CA 1.211 55.801 54.840 -0.416 0.000 0.755 261 L CB -0.404 41.338 42.059 -0.529 0.000 0.904 261 L HN 0.458 nan 8.230 nan 0.000 0.435 262 F N -0.922 118.866 119.950 -0.271 0.000 2.473 262 F HA 0.049 4.574 4.527 -0.004 0.000 0.294 262 F C 1.055 176.695 175.800 -0.267 0.000 1.103 262 F CA 0.234 58.082 58.000 -0.253 0.000 1.442 262 F CB 0.165 38.905 39.000 -0.433 0.000 1.097 262 F HN 0.011 nan 8.300 nan 0.000 0.547 263 Q N 0.681 120.259 119.800 -0.371 0.000 2.798 263 Q HA 0.203 4.540 4.340 -0.005 0.000 0.250 263 Q C -2.180 173.498 176.000 -0.536 0.000 1.006 263 Q CA -1.615 53.851 55.803 -0.562 0.000 0.759 263 Q CB 1.177 29.252 28.738 -1.105 0.000 1.201 263 Q HN 0.043 nan 8.270 nan 0.000 0.486 264 P HA -0.198 nan 4.420 nan 0.000 0.223 264 P C 1.318 178.530 177.300 -0.147 0.000 1.144 264 P CA 1.233 64.202 63.100 -0.218 0.000 0.783 264 P CB 0.255 31.861 31.700 -0.156 0.000 0.771 265 S N -1.283 114.359 115.700 -0.097 0.000 2.419 265 S HA -0.181 4.286 4.470 -0.005 0.000 0.233 265 S C 1.846 176.531 174.600 0.140 0.000 1.016 265 S CA 0.902 59.118 58.200 0.026 0.000 0.974 265 S CB -1.968 61.273 63.200 0.069 0.000 0.786 265 S HN 0.183 nan 8.310 nan 0.000 0.492 266 F N 1.313 121.154 119.950 -0.183 0.000 2.271 266 F HA -0.033 4.487 4.527 -0.012 0.000 0.302 266 F C 1.583 177.149 175.800 -0.389 0.000 1.063 266 F CA 0.582 58.420 58.000 -0.269 0.000 1.362 266 F CB -0.249 38.505 39.000 -0.411 0.000 1.060 266 F HN 0.234 nan 8.300 nan 0.000 0.521 267 L N -0.700 120.436 121.223 -0.146 0.000 2.857 267 L HA 0.337 4.674 4.340 -0.005 0.000 0.249 267 L C 1.369 178.196 176.870 -0.071 0.000 1.172 267 L CA 0.249 54.985 54.840 -0.173 0.000 0.980 267 L CB 0.121 42.051 42.059 -0.216 0.000 1.299 267 L HN 0.202 nan 8.230 nan 0.000 0.535 268 G N 0.834 109.614 108.800 -0.033 0.000 2.176 268 G HA2 -0.306 3.651 3.960 -0.005 0.000 0.252 268 G HA3 -0.306 3.651 3.960 -0.005 0.000 0.252 268 G C 0.098 174.980 174.900 -0.030 0.000 1.024 268 G CA 0.188 45.277 45.100 -0.018 0.000 0.755 268 G HN 0.304 nan 8.290 nan 0.000 0.507 269 M N -0.001 119.570 119.600 -0.048 0.000 2.300 269 M HA 0.351 4.828 4.480 -0.005 0.000 0.348 269 M C 1.237 177.508 176.300 -0.047 0.000 1.151 269 M CA -0.530 54.737 55.300 -0.054 0.000 1.046 269 M CB 1.103 33.656 32.600 -0.078 0.000 1.647 269 M HN 0.171 nan 8.290 nan 0.000 0.451 270 E N 0.456 120.632 120.200 -0.040 0.000 2.502 270 E HA 0.046 4.393 4.350 -0.005 0.000 0.194 270 E C 0.048 176.621 176.600 -0.046 0.000 1.062 270 E CA 0.006 56.385 56.400 -0.034 0.000 0.867 270 E CB 0.069 29.753 29.700 -0.025 0.000 0.888 270 E HN 0.614 nan 8.360 nan 0.000 0.510 271 S N 1.306 116.969 115.700 -0.061 0.000 2.558 271 S HA 0.052 4.519 4.470 -0.005 0.000 0.297 271 S C 0.253 174.806 174.600 -0.079 0.000 1.283 271 S CA -0.024 58.131 58.200 -0.075 0.000 1.044 271 S CB 0.454 63.596 63.200 -0.096 0.000 0.789 271 S HN 0.367 nan 8.310 nan 0.000 0.500 272 A N 2.704 125.473 122.820 -0.085 0.000 2.340 272 A HA 0.628 4.945 4.320 -0.005 0.000 0.268 272 A C 0.895 178.405 177.584 -0.123 0.000 1.100 272 A CA -0.106 51.869 52.037 -0.103 0.000 0.803 272 A CB 0.075 19.011 19.000 -0.108 0.000 1.043 272 A HN 0.922 nan 8.150 nan 0.000 0.488 273 G N -0.040 108.694 108.800 -0.111 0.000 2.653 273 G HA2 0.370 4.327 3.960 -0.005 0.000 0.265 273 G HA3 0.370 4.327 3.960 -0.005 0.000 0.265 273 G C 0.998 175.833 174.900 -0.109 0.000 1.237 273 G CA 0.034 45.096 45.100 -0.064 0.000 0.946 273 G HN 1.130 nan 8.290 nan 0.000 0.522 274 I N -1.736 118.744 120.570 -0.150 0.000 2.361 274 I HA -0.173 3.994 4.170 -0.005 0.000 0.251 274 I C 2.354 178.457 176.117 -0.022 0.000 1.133 274 I CA 1.812 63.008 61.300 -0.172 0.000 1.413 274 I CB -0.615 37.190 38.000 -0.325 0.000 1.073 274 I HN 0.614 nan 8.210 nan 0.000 0.424 275 H N 1.227 120.247 119.070 -0.084 0.000 2.357 275 H HA -0.034 4.519 4.556 -0.007 0.000 0.301 275 H C 1.707 177.085 175.328 0.082 0.000 1.082 275 H CA 1.764 57.859 56.048 0.079 0.000 1.342 275 H CB -0.966 28.926 29.762 0.216 0.000 1.389 275 H HN 0.514 nan 8.280 nan 0.000 0.511 276 E N 0.453 120.285 120.200 -0.612 0.000 2.072 276 E HA -0.089 4.257 4.350 -0.005 0.000 0.191 276 E C 2.118 178.668 176.600 -0.083 0.000 0.985 276 E CA 1.531 57.720 56.400 -0.352 0.000 0.801 276 E CB 0.161 29.580 29.700 -0.468 0.000 0.750 276 E HN 0.524 nan 8.360 nan 0.000 0.452 277 T N 0.407 114.892 114.554 -0.116 0.000 2.699 277 T HA -0.177 4.170 4.350 -0.005 0.000 0.268 277 T C 1.938 176.617 174.700 -0.036 0.000 1.036 277 T CA 1.798 63.857 62.100 -0.069 0.000 1.147 277 T CB -0.504 68.309 68.868 -0.092 0.000 0.862 277 T HN 0.195 nan 8.240 nan 0.000 0.446 278 T N 0.984 115.530 114.554 -0.013 0.000 2.674 278 T HA -0.123 4.224 4.350 -0.005 0.000 0.265 278 T C 1.621 176.323 174.700 0.003 0.000 1.039 278 T CA 1.436 63.536 62.100 -0.000 0.000 1.150 278 T CB -0.647 68.246 68.868 0.041 0.000 0.864 278 T HN 0.488 nan 8.240 nan 0.000 0.427 279 Y N 2.381 122.646 120.300 -0.057 0.000 2.151 279 Y HA -0.239 4.308 4.550 -0.006 0.000 0.284 279 Y C 2.082 177.940 175.900 -0.069 0.000 1.166 279 Y CA 1.567 59.639 58.100 -0.047 0.000 1.163 279 Y CB -0.786 37.681 38.460 0.012 0.000 0.974 279 Y HN 0.285 nan 8.280 nan 0.000 0.511 280 N N -0.921 117.755 118.700 -0.041 0.000 2.166 280 N HA -0.190 4.547 4.740 -0.005 0.000 0.186 280 N C 1.944 177.352 175.510 -0.170 0.000 1.019 280 N CA 1.201 54.178 53.050 -0.121 0.000 0.856 280 N CB -0.225 38.251 38.487 -0.018 0.000 0.993 280 N HN 0.242 nan 8.380 nan 0.000 0.426 281 S N 0.851 116.468 115.700 -0.138 0.000 2.356 281 S HA -0.031 4.436 4.470 -0.005 0.000 0.223 281 S C 1.965 176.453 174.600 -0.187 0.000 1.032 281 S CA 0.724 58.843 58.200 -0.135 0.000 1.005 281 S CB -0.146 62.991 63.200 -0.106 0.000 0.867 281 S HN 0.237 nan 8.310 nan 0.000 0.449 282 I N 1.463 121.875 120.570 -0.264 0.000 2.163 282 I HA -0.215 3.952 4.170 -0.005 0.000 0.243 282 I C 2.105 178.035 176.117 -0.312 0.000 1.085 282 I CA 1.015 62.112 61.300 -0.339 0.000 1.347 282 I CB -0.324 37.332 38.000 -0.573 0.000 1.044 282 I HN 0.293 nan 8.210 nan 0.000 0.408 283 M N 0.230 119.588 119.600 -0.403 0.000 2.446 283 M HA -0.158 4.319 4.480 -0.005 0.000 0.263 283 M C 1.806 178.005 176.300 -0.167 0.000 1.066 283 M CA 1.487 56.592 55.300 -0.326 0.000 1.087 283 M CB -1.095 31.218 32.600 -0.479 0.000 1.406 283 M HN 0.180 nan 8.290 nan 0.000 0.459 284 K N -1.094 119.229 120.400 -0.128 0.000 2.444 284 K HA 0.085 4.402 4.320 -0.005 0.000 0.193 284 K C 0.237 176.857 176.600 0.033 0.000 1.024 284 K CA -0.147 56.122 56.287 -0.030 0.000 1.077 284 K CB 0.306 32.806 32.500 -0.000 0.000 0.833 284 K HN 0.249 nan 8.250 nan 0.000 0.517 285 C N 1.391 120.678 119.300 -0.023 0.000 2.358 285 C HA 0.161 4.618 4.460 -0.005 0.000 0.354 285 C C 0.250 175.227 174.990 -0.023 0.000 1.183 285 C CA -1.415 57.612 59.018 0.015 0.000 2.150 285 C CB 0.910 28.620 27.740 -0.050 0.000 2.361 285 C HN 0.458 nan 8.230 nan 0.000 0.535 286 D N 0.900 121.283 120.400 -0.029 0.000 2.533 286 D HA -0.066 4.571 4.640 -0.005 0.000 0.236 286 D C 1.067 177.330 176.300 -0.061 0.000 1.137 286 D CA 0.321 54.284 54.000 -0.063 0.000 0.867 286 D CB 0.808 41.549 40.800 -0.098 0.000 1.170 286 D HN 0.370 nan 8.370 nan 0.000 0.474 287 V N 3.523 123.413 119.914 -0.040 0.000 2.370 287 V HA -0.267 3.850 4.120 -0.005 0.000 0.252 287 V C 1.277 177.366 176.094 -0.008 0.000 1.068 287 V CA 2.405 64.696 62.300 -0.016 0.000 1.061 287 V CB -0.386 31.436 31.823 -0.003 0.000 0.656 287 V HN 0.623 nan 8.190 nan 0.000 0.455 288 D N -0.115 120.267 120.400 -0.030 0.000 2.312 288 D HA -0.020 4.617 4.640 -0.005 0.000 0.211 288 D C 1.758 178.045 176.300 -0.023 0.000 0.964 288 D CA 1.640 55.628 54.000 -0.021 0.000 0.877 288 D CB -0.066 40.712 40.800 -0.037 0.000 0.924 288 D HN 0.797 nan 8.370 nan 0.000 0.515 289 I N -2.634 117.897 120.570 -0.066 0.000 3.860 289 I HA 0.158 4.325 4.170 -0.005 0.000 0.319 289 I C 1.773 177.903 176.117 0.022 0.000 1.279 289 I CA -0.131 61.147 61.300 -0.036 0.000 1.220 289 I CB 0.204 38.102 38.000 -0.170 0.000 1.027 289 I HN -0.286 nan 8.210 nan 0.000 0.428 290 R N 2.081 122.591 120.500 0.017 0.000 2.105 290 R HA -0.172 4.165 4.340 -0.005 0.000 0.239 290 R C 2.193 178.597 176.300 0.173 0.000 1.135 290 R CA 1.767 57.883 56.100 0.026 0.000 0.967 290 R CB -0.499 29.836 30.300 0.057 0.000 0.861 290 R HN 0.457 nan 8.270 nan 0.000 0.442 291 K N 1.080 121.597 120.400 0.194 0.000 2.074 291 K HA -0.198 4.119 4.320 -0.005 0.000 0.209 291 K C 1.129 177.837 176.600 0.178 0.000 1.048 291 K CA 2.050 58.462 56.287 0.207 0.000 0.926 291 K CB 0.015 32.590 32.500 0.125 0.000 0.713 291 K HN 0.059 nan 8.250 nan 0.000 0.444 292 D N 0.103 120.583 120.400 0.132 0.000 2.323 292 D HA -0.059 4.578 4.640 -0.005 0.000 0.209 292 D C 1.721 178.079 176.300 0.096 0.000 0.973 292 D CA 0.387 54.457 54.000 0.116 0.000 0.874 292 D CB 0.230 41.108 40.800 0.131 0.000 0.930 292 D HN 0.138 nan 8.370 nan 0.000 0.521 293 L N -0.155 121.106 121.223 0.064 0.000 2.049 293 L HA -0.081 4.256 4.340 -0.005 0.000 0.203 293 L C 2.023 178.902 176.870 0.015 0.000 1.074 293 L CA 1.312 56.145 54.840 -0.011 0.000 0.749 293 L CB -1.330 40.655 42.059 -0.124 0.000 0.907 293 L HN 0.042 nan 8.230 nan 0.000 0.439 294 Y N 0.055 120.383 120.300 0.046 0.000 2.256 294 Y HA -0.158 4.389 4.550 -0.005 0.000 0.288 294 Y C 2.336 178.267 175.900 0.051 0.000 1.155 294 Y CA 1.482 59.615 58.100 0.055 0.000 1.203 294 Y CB -0.808 37.688 38.460 0.059 0.000 0.980 294 Y HN 0.219 nan 8.280 nan 0.000 0.530 295 G N -1.268 107.656 108.800 0.206 0.000 2.985 295 G HA2 -0.037 3.920 3.960 -0.005 0.000 0.209 295 G HA3 -0.037 3.920 3.960 -0.005 0.000 0.209 295 G C 0.451 175.407 174.900 0.093 0.000 1.165 295 G CA -0.011 45.168 45.100 0.132 0.000 0.776 295 G HN 0.253 nan 8.290 nan 0.000 0.541 296 N N 0.630 119.381 118.700 0.085 0.000 2.639 296 N HA 0.106 4.843 4.740 -0.005 0.000 0.265 296 N C -0.953 174.583 175.510 0.044 0.000 1.689 296 N CA -0.118 52.965 53.050 0.056 0.000 0.813 296 N CB 1.930 40.445 38.487 0.046 0.000 1.353 296 N HN -0.106 nan 8.380 nan 0.000 0.510 297 V N 1.595 121.543 119.914 0.057 0.000 2.339 297 V HA 0.242 4.359 4.120 -0.005 0.000 0.261 297 V C 0.567 176.687 176.094 0.044 0.000 1.058 297 V CA -0.436 61.893 62.300 0.049 0.000 0.897 297 V CB 1.044 32.914 31.823 0.078 0.000 1.052 297 V HN -0.008 nan 8.190 nan 0.000 0.480 298 V N 6.950 126.880 119.914 0.026 0.000 2.407 298 V HA 0.380 4.497 4.120 -0.005 0.000 0.278 298 V C 0.202 176.309 176.094 0.022 0.000 1.037 298 V CA -0.440 61.874 62.300 0.022 0.000 0.900 298 V CB 1.541 33.369 31.823 0.007 0.000 0.983 298 V HN 0.610 nan 8.190 nan 0.000 0.459 299 L N 4.322 125.563 121.223 0.030 0.000 2.334 299 L HA 0.666 5.003 4.340 -0.005 0.000 0.277 299 L C 0.278 177.158 176.870 0.015 0.000 1.075 299 L CA 0.223 55.081 54.840 0.029 0.000 0.804 299 L CB 1.631 43.718 42.059 0.047 0.000 1.174 299 L HN 0.751 nan 8.230 nan 0.000 0.438 300 S N 1.654 117.359 115.700 0.008 0.000 2.541 300 S HA 0.868 5.335 4.470 -0.005 0.000 0.271 300 S C -0.551 174.042 174.600 -0.011 0.000 1.133 300 S CA 0.221 58.419 58.200 -0.003 0.000 0.876 300 S CB 1.916 65.116 63.200 -0.001 0.000 1.105 300 S HN 1.188 nan 8.310 nan 0.000 0.470 301 G N 1.638 110.419 108.800 -0.032 0.000 2.619 301 G HA2 0.223 4.180 3.960 -0.005 0.000 0.686 301 G HA3 0.223 4.180 3.960 -0.005 0.000 0.686 301 G C 0.702 175.549 174.900 -0.088 0.000 1.256 301 G CA -0.059 45.012 45.100 -0.048 0.000 0.826 301 G HN 1.648 nan 8.290 nan 0.000 0.619 302 G N -0.979 107.755 108.800 -0.109 0.000 2.442 302 G HA2 0.031 3.988 3.960 -0.005 0.000 0.219 302 G HA3 0.031 3.988 3.960 -0.005 0.000 0.219 302 G C 1.721 176.525 174.900 -0.160 0.000 1.141 302 G CA 2.275 47.283 45.100 -0.153 0.000 0.763 302 G HN 1.368 nan 8.290 nan 0.000 0.554 303 T N 0.744 115.247 114.554 -0.086 0.000 3.163 303 T HA -0.003 4.344 4.350 -0.005 0.000 0.260 303 T C 2.301 177.040 174.700 0.065 0.000 1.156 303 T CA 1.507 63.597 62.100 -0.017 0.000 1.072 303 T CB -0.217 68.686 68.868 0.058 0.000 0.937 303 T HN 0.546 nan 8.240 nan 0.000 0.528 304 T N -1.134 113.424 114.554 0.007 0.000 3.163 304 T HA 0.235 4.582 4.350 -0.005 0.000 0.252 304 T C 1.529 176.247 174.700 0.029 0.000 1.056 304 T CA -0.242 61.899 62.100 0.069 0.000 0.947 304 T CB -0.194 68.700 68.868 0.042 0.000 1.016 304 T HN 0.058 nan 8.240 nan 0.000 0.554 305 M N 0.723 120.251 119.600 -0.121 0.000 2.595 305 M HA 0.353 4.830 4.480 -0.005 0.000 0.248 305 M C -0.160 176.071 176.300 -0.115 0.000 1.119 305 M CA -0.561 54.650 55.300 -0.148 0.000 1.079 305 M CB -1.133 31.331 32.600 -0.226 0.000 1.472 305 M HN 0.303 nan 8.290 nan 0.000 0.501 306 F N 2.268 122.255 119.950 0.061 0.000 2.602 306 F HA 0.037 4.560 4.527 -0.007 0.000 0.385 306 F C -1.569 174.304 175.800 0.121 0.000 1.063 306 F CA -1.419 56.643 58.000 0.104 0.000 1.233 306 F CB -0.495 38.579 39.000 0.124 0.000 1.067 306 F HN 0.006 nan 8.300 nan 0.000 0.564 307 P HA 0.101 nan 4.420 nan 0.000 0.268 307 P C 0.775 178.235 177.300 0.267 0.000 1.208 307 P CA 0.933 64.168 63.100 0.226 0.000 0.777 307 P CB 0.731 32.542 31.700 0.185 0.000 0.875 308 G N 1.781 110.689 108.800 0.179 0.000 2.267 308 G HA2 -0.371 3.586 3.960 -0.005 0.000 0.257 308 G HA3 -0.371 3.586 3.960 -0.005 0.000 0.257 308 G C 1.016 176.003 174.900 0.144 0.000 0.998 308 G CA 0.347 45.541 45.100 0.157 0.000 0.620 308 G HN 0.560 nan 8.290 nan 0.000 0.529 309 I N 1.138 121.832 120.570 0.206 0.000 2.264 309 I HA 0.048 4.215 4.170 -0.005 0.000 0.248 309 I C 2.891 179.127 176.117 0.198 0.000 1.111 309 I CA 2.409 63.858 61.300 0.248 0.000 1.382 309 I CB -0.160 38.026 38.000 0.310 0.000 1.060 309 I HN 0.406 nan 8.210 nan 0.000 0.418 310 A N -0.151 122.753 122.820 0.140 0.000 1.898 310 A HA -0.182 4.135 4.320 -0.005 0.000 0.214 310 A C 1.972 179.609 177.584 0.087 0.000 1.183 310 A CA 1.704 53.809 52.037 0.113 0.000 0.622 310 A CB -0.612 18.440 19.000 0.087 0.000 0.824 310 A HN 0.402 nan 8.150 nan 0.000 0.444 311 D N -0.558 119.879 120.400 0.061 0.000 2.117 311 D HA -0.145 4.492 4.640 -0.005 0.000 0.197 311 D C 2.118 178.418 176.300 -0.001 0.000 0.987 311 D CA 1.457 55.474 54.000 0.029 0.000 0.829 311 D CB -0.195 40.616 40.800 0.018 0.000 0.961 311 D HN 0.347 nan 8.370 nan 0.000 0.460 312 R N 0.166 120.648 120.500 -0.029 0.000 2.073 312 R HA -0.005 4.332 4.340 -0.005 0.000 0.229 312 R C 2.138 178.402 176.300 -0.060 0.000 1.120 312 R CA 0.888 56.890 56.100 -0.163 0.000 0.967 312 R CB -0.429 29.628 30.300 -0.405 0.000 0.862 312 R HN 0.020 nan 8.270 nan 0.000 0.436 313 M N 1.114 120.795 119.600 0.135 0.000 2.073 313 M HA -0.213 4.264 4.480 -0.005 0.000 0.258 313 M C 2.062 178.450 176.300 0.146 0.000 1.070 313 M CA 1.813 57.249 55.300 0.226 0.000 1.103 313 M CB -1.469 31.269 32.600 0.229 0.000 1.321 313 M HN 0.389 nan 8.290 nan 0.000 0.405 314 N N 0.671 119.431 118.700 0.100 0.000 2.069 314 N HA -0.226 4.511 4.740 -0.005 0.000 0.191 314 N C 1.782 177.325 175.510 0.056 0.000 1.031 314 N CA 1.689 54.787 53.050 0.080 0.000 0.852 314 N CB -0.088 38.433 38.487 0.056 0.000 1.018 314 N HN 0.410 nan 8.380 nan 0.000 0.423 315 K N 0.560 120.972 120.400 0.020 0.000 2.057 315 K HA -0.115 4.202 4.320 -0.005 0.000 0.207 315 K C 1.634 178.238 176.600 0.007 0.000 1.049 315 K CA 1.105 57.388 56.287 -0.007 0.000 0.931 315 K CB 0.057 32.527 32.500 -0.051 0.000 0.714 315 K HN 0.130 nan 8.250 nan 0.000 0.440 316 E N 0.901 121.113 120.200 0.021 0.000 2.107 316 E HA -0.128 4.219 4.350 -0.005 0.000 0.191 316 E C 2.125 178.811 176.600 0.144 0.000 0.982 316 E CA 0.751 57.196 56.400 0.075 0.000 0.809 316 E CB -0.100 29.652 29.700 0.086 0.000 0.756 316 E HN 0.375 nan 8.360 nan 0.000 0.459 317 L N 0.750 122.074 121.223 0.168 0.000 2.156 317 L HA -0.113 4.224 4.340 -0.005 0.000 0.208 317 L C 2.373 179.318 176.870 0.125 0.000 1.095 317 L CA 1.054 56.015 54.840 0.202 0.000 0.770 317 L CB -0.391 41.826 42.059 0.264 0.000 0.914 317 L HN 0.117 nan 8.230 nan 0.000 0.439 318 T N -0.110 114.485 114.554 0.068 0.000 2.746 318 T HA -0.179 4.168 4.350 -0.005 0.000 0.267 318 T C 1.853 176.546 174.700 -0.011 0.000 1.039 318 T CA 1.398 63.505 62.100 0.011 0.000 1.142 318 T CB -0.148 68.723 68.868 0.005 0.000 0.866 318 T HN 0.451 nan 8.240 nan 0.000 0.444 319 A N 0.284 123.103 122.820 -0.002 0.000 2.119 319 A HA 0.236 4.553 4.320 -0.005 0.000 0.216 319 A C 2.119 179.671 177.584 -0.053 0.000 1.152 319 A CA 0.733 52.757 52.037 -0.022 0.000 0.708 319 A CB -0.437 18.556 19.000 -0.012 0.000 0.805 319 A HN 0.476 nan 8.150 nan 0.000 0.460 320 L N -1.386 119.797 121.223 -0.066 0.000 2.408 320 L HA 0.244 4.581 4.340 -0.005 0.000 0.215 320 L C 1.392 178.180 176.870 -0.136 0.000 1.081 320 L CA 0.294 55.002 54.840 -0.219 0.000 0.840 320 L CB -0.096 41.724 42.059 -0.398 0.000 1.002 320 L HN 0.366 nan 8.230 nan 0.000 0.468 321 A N -0.153 122.658 122.820 -0.015 0.000 2.282 321 A HA 0.582 4.899 4.320 -0.005 0.000 0.319 321 A C -2.296 175.238 177.584 -0.083 0.000 1.121 321 A CA -1.358 50.659 52.037 -0.033 0.000 0.836 321 A CB -0.109 18.648 19.000 -0.404 0.000 1.146 321 A HN -0.101 nan 8.150 nan 0.000 0.494 322 P HA 0.001 nan 4.420 nan 0.000 0.266 322 P C 1.050 178.297 177.300 -0.088 0.000 1.193 322 P CA 0.697 63.760 63.100 -0.061 0.000 0.770 322 P CB 0.635 32.308 31.700 -0.045 0.000 0.836 323 S N 0.470 116.138 115.700 -0.055 0.000 2.419 323 S HA -0.155 4.312 4.470 -0.005 0.000 0.233 323 S C 1.479 176.049 174.600 -0.051 0.000 1.016 323 S CA 1.761 59.932 58.200 -0.049 0.000 0.974 323 S CB -1.485 61.697 63.200 -0.030 0.000 0.786 323 S HN 0.602 nan 8.310 nan 0.000 0.492 324 T N -1.443 113.081 114.554 -0.050 0.000 3.129 324 T HA 0.319 4.666 4.350 -0.005 0.000 0.251 324 T C 0.460 175.123 174.700 -0.062 0.000 1.117 324 T CA -0.206 61.868 62.100 -0.043 0.000 1.034 324 T CB -0.506 68.345 68.868 -0.028 0.000 0.968 324 T HN 0.357 nan 8.240 nan 0.000 0.526 325 M N 2.760 122.292 119.600 -0.113 0.000 2.219 325 M HA 0.274 4.751 4.480 -0.005 0.000 0.353 325 M C 0.058 176.290 176.300 -0.112 0.000 1.304 325 M CA -0.671 54.531 55.300 -0.165 0.000 1.115 325 M CB 0.410 32.771 32.600 -0.399 0.000 1.664 325 M HN -0.022 nan 8.290 nan 0.000 0.459 326 K N 5.788 126.158 120.400 -0.049 0.000 2.316 326 K HA 0.249 4.566 4.320 -0.005 0.000 0.289 326 K C -1.243 175.375 176.600 0.029 0.000 1.070 326 K CA -0.309 55.975 56.287 -0.005 0.000 0.928 326 K CB 0.250 32.763 32.500 0.021 0.000 1.039 326 K HN 0.641 nan 8.250 nan 0.000 0.480 327 I N 4.662 125.252 120.570 0.033 0.000 2.321 327 I HA 0.262 4.429 4.170 -0.005 0.000 0.291 327 I C -0.087 176.082 176.117 0.086 0.000 0.998 327 I CA -0.410 60.944 61.300 0.091 0.000 1.227 327 I CB 1.175 39.222 38.000 0.078 0.000 1.368 327 I HN 0.545 nan 8.210 nan 0.000 0.466 328 K N 6.854 127.316 120.400 0.103 0.000 2.463 328 K HA 0.557 4.874 4.320 -0.005 0.000 0.255 328 K C -1.145 175.506 176.600 0.085 0.000 0.942 328 K CA -0.608 55.727 56.287 0.080 0.000 0.814 328 K CB 1.753 34.294 32.500 0.067 0.000 1.122 328 K HN 0.379 nan 8.250 nan 0.000 0.425 329 I N 5.457 126.073 120.570 0.077 0.000 2.336 329 I HA 0.319 4.486 4.170 -0.005 0.000 0.292 329 I C -0.195 175.959 176.117 0.061 0.000 0.991 329 I CA -0.869 60.477 61.300 0.076 0.000 1.227 329 I CB 1.006 39.057 38.000 0.085 0.000 1.366 329 I HN 0.516 nan 8.210 nan 0.000 0.466 330 I N 5.422 126.025 120.570 0.055 0.000 2.355 330 I HA 0.499 4.666 4.170 -0.005 0.000 0.288 330 I C 0.246 176.389 176.117 0.043 0.000 0.999 330 I CA -0.050 61.277 61.300 0.045 0.000 1.163 330 I CB 1.804 39.826 38.000 0.038 0.000 1.316 330 I HN 0.687 nan 8.210 nan 0.000 0.454 331 A N 7.816 130.661 122.820 0.042 0.000 2.893 331 A HA 0.736 5.053 4.320 -0.005 0.000 0.333 331 A C -2.637 174.966 177.584 0.031 0.000 1.152 331 A CA -1.288 50.773 52.037 0.040 0.000 0.782 331 A CB -0.232 18.799 19.000 0.052 0.000 1.108 331 A HN 0.385 nan 8.150 nan 0.000 0.469 332 P HA 0.258 nan 4.420 nan 0.000 0.271 332 P C -2.134 175.176 177.300 0.016 0.000 1.216 332 P CA -1.236 61.879 63.100 0.025 0.000 0.776 332 P CB 0.638 32.355 31.700 0.030 0.000 0.881 333 P HA -0.165 nan 4.420 nan 0.000 0.218 333 P C 0.847 178.144 177.300 -0.005 0.000 1.148 333 P CA 1.435 64.540 63.100 0.007 0.000 0.822 333 P CB -0.108 31.603 31.700 0.017 0.000 0.784 334 E N 1.021 121.230 120.200 0.015 0.000 2.304 334 E HA -0.037 4.310 4.350 -0.005 0.000 0.212 334 E C 0.994 177.589 176.600 -0.009 0.000 1.185 334 E CA -0.131 56.282 56.400 0.022 0.000 1.326 334 E CB -0.653 29.102 29.700 0.091 0.000 1.283 334 E HN 0.365 nan 8.360 nan 0.000 0.440 335 R N 0.291 120.760 120.500 -0.051 0.000 2.240 335 R HA 0.139 4.476 4.340 -0.005 0.000 0.203 335 R C 1.671 177.892 176.300 -0.132 0.000 1.011 335 R CA -0.037 56.033 56.100 -0.050 0.000 1.007 335 R CB -0.205 30.079 30.300 -0.028 0.000 0.911 335 R HN -0.033 nan 8.270 nan 0.000 0.468 336 K N 0.533 120.765 120.400 -0.280 0.000 2.127 336 K HA -0.168 4.149 4.320 -0.005 0.000 0.208 336 K C 0.309 176.570 176.600 -0.565 0.000 1.047 336 K CA 1.764 57.733 56.287 -0.531 0.000 0.927 336 K CB -0.052 31.914 32.500 -0.889 0.000 0.716 336 K HN 0.310 nan 8.250 nan 0.000 0.450 337 Y N -0.939 119.385 120.300 0.040 0.000 2.660 337 Y HA 0.251 4.798 4.550 -0.005 0.000 0.254 337 Y C 1.634 177.625 175.900 0.151 0.000 1.176 337 Y CA -0.565 57.590 58.100 0.092 0.000 1.195 337 Y CB 0.213 38.712 38.460 0.064 0.000 1.190 337 Y HN -0.093 nan 8.280 nan 0.000 0.535 338 S N 0.378 116.183 115.700 0.176 0.000 2.393 338 S HA -0.244 4.223 4.470 -0.005 0.000 0.235 338 S C 2.217 176.901 174.600 0.139 0.000 1.061 338 S CA 2.256 60.536 58.200 0.134 0.000 1.129 338 S CB -0.607 62.629 63.200 0.060 0.000 1.011 338 S HN 0.318 nan 8.310 nan 0.000 0.436 339 V N -0.102 119.887 119.914 0.124 0.000 2.252 339 V HA -0.254 3.863 4.120 -0.005 0.000 0.249 339 V C 1.824 177.993 176.094 0.125 0.000 1.056 339 V CA 2.263 64.619 62.300 0.093 0.000 1.022 339 V CB -0.850 31.028 31.823 0.092 0.000 0.641 339 V HN 0.709 nan 8.190 nan 0.000 0.445 340 W N 0.394 121.735 121.300 0.069 0.000 2.355 340 W HA -0.168 4.489 4.660 -0.006 0.000 0.309 340 W C 2.291 178.831 176.519 0.034 0.000 1.206 340 W CA 1.889 59.263 57.345 0.049 0.000 1.284 340 W CB -0.204 29.285 29.460 0.048 0.000 1.145 340 W HN 0.183 nan 8.180 nan 0.000 0.502 341 I N 0.481 121.274 120.570 0.371 0.000 2.286 341 I HA -0.220 3.947 4.170 -0.005 0.000 0.248 341 I C 2.621 178.710 176.117 -0.046 0.000 1.115 341 I CA 1.503 62.929 61.300 0.209 0.000 1.392 341 I CB -1.259 36.906 38.000 0.275 0.000 1.065 341 I HN 0.185 nan 8.210 nan 0.000 0.418 342 G N 0.549 109.334 108.800 -0.026 0.000 2.422 342 G HA2 -0.174 3.783 3.960 -0.005 0.000 0.218 342 G HA3 -0.174 3.783 3.960 -0.005 0.000 0.218 342 G C 1.727 176.531 174.900 -0.160 0.000 1.146 342 G CA 0.802 45.876 45.100 -0.043 0.000 0.769 342 G HN 0.490 nan 8.290 nan 0.000 0.547 343 G N 0.428 109.070 108.800 -0.263 0.000 2.421 343 G HA2 -0.213 3.744 3.960 -0.005 0.000 0.216 343 G HA3 -0.213 3.744 3.960 -0.005 0.000 0.216 343 G C 2.064 176.645 174.900 -0.533 0.000 1.171 343 G CA 1.560 46.426 45.100 -0.391 0.000 0.775 343 G HN 0.468 nan 8.290 nan 0.000 0.543 344 S N 0.280 115.545 115.700 -0.725 0.000 2.359 344 S HA -0.142 4.325 4.470 -0.005 0.000 0.223 344 S C 2.413 176.809 174.600 -0.341 0.000 1.039 344 S CA 1.448 59.283 58.200 -0.607 0.000 1.042 344 S CB -0.322 62.498 63.200 -0.632 0.000 0.915 344 S HN 0.383 nan 8.310 nan 0.000 0.439 345 I N 0.916 121.328 120.570 -0.263 0.000 2.142 345 I HA -0.174 3.993 4.170 -0.005 0.000 0.240 345 I C 2.418 178.358 176.117 -0.295 0.000 1.078 345 I CA 1.146 62.324 61.300 -0.204 0.000 1.343 345 I CB -0.569 37.349 38.000 -0.137 0.000 1.046 345 I HN 0.331 nan 8.210 nan 0.000 0.405 346 L N 1.646 122.652 121.223 -0.361 0.000 1.990 346 L HA -0.214 4.123 4.340 -0.005 0.000 0.213 346 L C 2.492 178.799 176.870 -0.939 0.000 1.072 346 L CA 2.367 56.889 54.840 -0.531 0.000 0.755 346 L CB -0.791 40.990 42.059 -0.462 0.000 0.889 346 L HN 0.216 nan 8.230 nan 0.000 0.432 347 A N -2.024 120.201 122.820 -0.991 0.000 2.172 347 A HA -0.078 4.239 4.320 -0.005 0.000 0.216 347 A C 2.238 179.553 177.584 -0.449 0.000 1.154 347 A CA 1.505 52.840 52.037 -1.169 0.000 0.701 347 A CB -0.601 18.087 19.000 -0.519 0.000 0.789 347 A HN 0.559 nan 8.150 nan 0.000 0.465 348 S N -0.407 115.110 115.700 -0.304 0.000 2.501 348 S HA 0.220 4.687 4.470 -0.005 0.000 0.220 348 S C 0.648 175.210 174.600 -0.062 0.000 0.997 348 S CA -0.265 57.871 58.200 -0.106 0.000 0.919 348 S CB -0.245 62.907 63.200 -0.080 0.000 0.778 348 S HN 0.499 nan 8.310 nan 0.000 0.523 349 L N 2.594 123.747 121.223 -0.116 0.000 2.485 349 L HA 0.054 4.391 4.340 -0.005 0.000 0.275 349 L C 1.801 178.682 176.870 0.018 0.000 1.207 349 L CA -0.308 54.495 54.840 -0.062 0.000 0.855 349 L CB 0.364 42.361 42.059 -0.104 0.000 1.114 349 L HN 0.292 nan 8.230 nan 0.000 0.485 350 S N -0.327 115.380 115.700 0.011 0.000 2.419 350 S HA -0.188 4.279 4.470 -0.005 0.000 0.235 350 S C 1.562 176.183 174.600 0.035 0.000 1.019 350 S CA 1.417 59.636 58.200 0.032 0.000 0.982 350 S CB -0.713 62.496 63.200 0.014 0.000 0.789 350 S HN 0.883 nan 8.310 nan 0.000 0.490 351 T N -2.461 112.099 114.554 0.010 0.000 3.160 351 T HA 0.189 4.536 4.350 -0.005 0.000 0.257 351 T C 1.075 175.759 174.700 -0.026 0.000 1.147 351 T CA 0.066 62.158 62.100 -0.013 0.000 1.064 351 T CB -0.569 68.275 68.868 -0.041 0.000 0.949 351 T HN 0.338 nan 8.240 nan 0.000 0.526 352 F N 2.525 122.358 119.950 -0.194 0.000 2.473 352 F HA 0.156 4.680 4.527 -0.005 0.000 0.294 352 F C 2.547 178.106 175.800 -0.400 0.000 1.103 352 F CA 0.241 58.003 58.000 -0.396 0.000 1.442 352 F CB -0.181 38.532 39.000 -0.479 0.000 1.097 352 F HN 0.254 nan 8.300 nan 0.000 0.547 353 Q N 0.285 120.094 119.800 0.014 0.000 2.443 353 Q HA -0.223 4.114 4.340 -0.005 0.000 0.213 353 Q C 1.111 177.166 176.000 0.092 0.000 0.982 353 Q CA 1.577 57.525 55.803 0.242 0.000 0.894 353 Q CB -0.632 28.258 28.738 0.253 0.000 0.947 353 Q HN 0.603 nan 8.270 nan 0.000 0.480 354 Q N -1.087 118.650 119.800 -0.106 0.000 2.352 354 Q HA 0.133 4.470 4.340 -0.005 0.000 0.212 354 Q C 1.482 177.380 176.000 -0.170 0.000 0.888 354 Q CA -0.055 55.701 55.803 -0.079 0.000 0.934 354 Q CB 0.185 28.897 28.738 -0.043 0.000 1.093 354 Q HN 0.320 nan 8.270 nan 0.000 0.523 355 M N -0.070 119.242 119.600 -0.480 0.000 2.388 355 M HA 0.086 4.562 4.480 -0.005 0.000 0.265 355 M C 0.174 176.260 176.300 -0.356 0.000 1.088 355 M CA 0.153 55.133 55.300 -0.533 0.000 1.134 355 M CB -0.779 31.205 32.600 -1.027 0.000 1.384 355 M HN 0.143 nan 8.290 nan 0.000 0.447 356 W N 1.658 122.719 121.300 -0.399 0.000 2.231 356 W HA 0.099 4.755 4.660 -0.006 0.000 0.341 356 W C 0.256 176.815 176.519 0.065 0.000 1.298 356 W CA -0.575 56.696 57.345 -0.123 0.000 1.266 356 W CB -0.179 29.218 29.460 -0.104 0.000 1.172 356 W HN 0.011 nan 8.180 nan 0.000 0.568 357 I N 3.973 124.815 120.570 0.455 0.000 2.517 357 I HA -0.003 4.164 4.170 -0.005 0.000 0.285 357 I C 0.836 177.193 176.117 0.400 0.000 1.106 357 I CA -0.108 61.406 61.300 0.356 0.000 1.402 357 I CB -0.062 38.170 38.000 0.387 0.000 1.399 357 I HN 0.349 nan 8.210 nan 0.000 0.535 358 S N 4.704 120.533 115.700 0.216 0.000 2.632 358 S HA 0.253 4.720 4.470 -0.005 0.000 0.271 358 S C 0.944 175.548 174.600 0.006 0.000 1.260 358 S CA -0.861 57.431 58.200 0.153 0.000 1.010 358 S CB 1.831 65.077 63.200 0.077 0.000 0.965 358 S HN 0.669 nan 8.310 nan 0.000 0.534 359 K N 0.909 121.348 120.400 0.066 0.000 2.089 359 K HA -0.219 4.098 4.320 -0.005 0.000 0.210 359 K C 2.094 178.619 176.600 -0.125 0.000 1.048 359 K CA 2.105 58.335 56.287 -0.095 0.000 0.926 359 K CB -0.366 32.184 32.500 0.084 0.000 0.714 359 K HN 0.815 nan 8.250 nan 0.000 0.448 360 E N 0.364 120.532 120.200 -0.054 0.000 2.038 360 E HA -0.250 4.097 4.350 -0.005 0.000 0.195 360 E C 1.771 178.322 176.600 -0.082 0.000 1.000 360 E CA 1.696 58.066 56.400 -0.051 0.000 0.803 360 E CB -0.038 29.647 29.700 -0.024 0.000 0.750 360 E HN 0.433 nan 8.360 nan 0.000 0.448 361 E N -0.532 119.622 120.200 -0.077 0.000 2.118 361 E HA -0.236 4.111 4.350 -0.005 0.000 0.195 361 E C 1.944 178.448 176.600 -0.160 0.000 0.992 361 E CA 1.344 57.692 56.400 -0.088 0.000 0.804 361 E CB -0.297 29.383 29.700 -0.034 0.000 0.741 361 E HN 0.376 nan 8.360 nan 0.000 0.458 362 Y N 2.247 122.311 120.300 -0.394 0.000 2.133 362 Y HA -0.202 4.345 4.550 -0.005 0.000 0.287 362 Y C 1.707 177.427 175.900 -0.300 0.000 1.134 362 Y CA 1.768 59.566 58.100 -0.502 0.000 1.133 362 Y CB -0.088 37.657 38.460 -1.192 0.000 0.987 362 Y HN -0.070 nan 8.280 nan 0.000 0.502 363 D N 0.128 120.365 120.400 -0.272 0.000 2.265 363 D HA -0.179 4.458 4.640 -0.005 0.000 0.208 363 D C 1.885 178.045 176.300 -0.233 0.000 0.977 363 D CA 1.418 55.282 54.000 -0.227 0.000 0.871 363 D CB -0.164 40.583 40.800 -0.089 0.000 0.925 363 D HN 0.641 nan 8.370 nan 0.000 0.485 364 E N -0.163 119.906 120.200 -0.217 0.000 2.075 364 E HA -0.017 4.330 4.350 -0.005 0.000 0.190 364 E C 1.169 177.653 176.600 -0.194 0.000 0.969 364 E CA 0.598 56.898 56.400 -0.166 0.000 0.815 364 E CB 0.403 30.034 29.700 -0.115 0.000 0.776 364 E HN 0.062 nan 8.360 nan 0.000 0.457 365 S N -0.388 115.166 115.700 -0.243 0.000 2.540 365 S HA 0.342 4.809 4.470 -0.005 0.000 0.222 365 S C 0.626 175.049 174.600 -0.296 0.000 1.008 365 S CA 0.066 58.139 58.200 -0.212 0.000 0.939 365 S CB 1.221 64.337 63.200 -0.141 0.000 0.865 365 S HN 0.542 nan 8.310 nan 0.000 0.499 366 G N 2.541 111.005 108.800 -0.560 0.000 2.752 366 G HA2 -0.200 3.757 3.960 -0.005 0.000 0.234 366 G HA3 -0.200 3.757 3.960 -0.005 0.000 0.234 366 G C -2.367 172.286 174.900 -0.411 0.000 1.367 366 G CA -0.325 44.322 45.100 -0.756 0.000 0.879 366 G HN 0.189 nan 8.290 nan 0.000 0.563 367 P HA -0.076 nan 4.420 nan 0.000 0.219 367 P C 2.160 179.441 177.300 -0.031 0.000 1.146 367 P CA 2.508 65.711 63.100 0.172 0.000 0.808 367 P CB -0.145 31.645 31.700 0.150 0.000 0.779 368 S N -1.029 114.628 115.700 -0.072 0.000 2.507 368 S HA -0.130 4.337 4.470 -0.005 0.000 0.235 368 S C 1.843 176.344 174.600 -0.164 0.000 0.988 368 S CA 0.389 58.528 58.200 -0.102 0.000 0.944 368 S CB -1.528 61.717 63.200 0.075 0.000 0.762 368 S HN -0.009 nan 8.310 nan 0.000 0.526 369 I N 1.613 122.115 120.570 -0.114 0.000 2.381 369 I HA -0.135 4.032 4.170 -0.005 0.000 0.255 369 I C 2.238 178.290 176.117 -0.109 0.000 1.140 369 I CA 0.857 62.108 61.300 -0.082 0.000 1.404 369 I CB -0.418 37.558 38.000 -0.041 0.000 1.075 369 I HN 0.300 nan 8.210 nan 0.000 0.433 370 V N 0.700 120.486 119.914 -0.213 0.000 2.515 370 V HA -0.271 3.846 4.120 -0.005 0.000 0.250 370 V C 2.327 178.289 176.094 -0.220 0.000 1.058 370 V CA 2.046 64.219 62.300 -0.212 0.000 1.064 370 V CB -0.895 30.797 31.823 -0.217 0.000 0.675 370 V HN 0.549 nan 8.190 nan 0.000 0.461 371 H N 0.012 119.048 119.070 -0.056 0.000 2.524 371 H HA 0.065 4.618 4.556 -0.005 0.000 0.282 371 H C 2.328 177.516 175.328 -0.233 0.000 1.016 371 H CA 1.128 57.110 56.048 -0.111 0.000 1.270 371 H CB 0.051 29.763 29.762 -0.083 0.000 1.394 371 H HN 0.456 nan 8.280 nan 0.000 0.568 372 R N -0.026 120.406 120.500 -0.113 0.000 2.225 372 R HA 0.091 4.428 4.340 -0.005 0.000 0.194 372 R C 1.849 178.045 176.300 -0.174 0.000 0.957 372 R CA 0.132 56.117 56.100 -0.190 0.000 1.042 372 R CB 0.587 30.832 30.300 -0.092 0.000 1.004 372 R HN -0.007 nan 8.270 nan 0.000 0.509 373 K N -0.278 120.080 120.400 -0.070 0.000 2.308 373 K HA 0.190 4.507 4.320 -0.005 0.000 0.197 373 K C 0.116 176.808 176.600 0.153 0.000 1.049 373 K CA 0.413 56.735 56.287 0.059 0.000 0.991 373 K CB 0.827 33.372 32.500 0.076 0.000 0.836 373 K HN 0.047 nan 8.250 nan 0.000 0.500 374 C N 2.427 121.747 119.300 0.032 0.000 2.293 374 C HA 0.631 5.088 4.460 -0.005 0.000 0.323 374 C C -0.254 174.930 174.990 0.323 0.000 1.240 374 C CA -0.953 58.054 59.018 -0.017 0.000 1.497 374 C CB -1.376 26.138 27.740 -0.377 0.000 2.171 374 C HN 0.466 nan 8.230 nan 0.000 0.465 375 F N 0.000 120.016 119.950 0.110 0.000 2.286 375 F HA 0.000 4.524 4.527 -0.006 0.000 0.279 375 F CA 0.000 58.112 58.000 0.187 0.000 1.383 375 F CB 0.000 39.078 39.000 0.130 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574