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 2ekc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGRISDKFTE LKEKREKALV SYLMVGYPDY ETSLKAFKEV LKNGTDILEI DATA SEQUENCE GFPFSDPVAD GPTIQVAHEV ALKNGIRFED VLELSETLRK EFPDIPFLLM DATA SEQUENCE TYYNPIFRIG LEKFCRLSRE KGIDGFIVPD LPPEEAEELK AVMKKYVLSF DATA SEQUENCE VPLGAPTSTR KRIKLIcEAA DEMTYFVSVT GXXXXXXXXX YERIKKKVEE DATA SEQUENCE YRELcDKPVV VGFGVSKKEH AREIGSFADG VVVGSALVKL AGQKKIEDLG DATA SEQUENCE NLVKELKEGL RE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.328 176.300 0.046 0.000 1.140 1 M CA 0.000 55.330 55.300 0.050 0.000 0.988 1 M CB 0.000 32.630 32.600 0.050 0.000 1.302 2 G N 0.671 109.498 108.800 0.046 0.000 2.679 2 G HA2 0.224 4.182 3.960 -0.005 0.000 0.202 2 G HA3 0.224 4.182 3.960 -0.005 0.000 0.202 2 G C 0.760 175.681 174.900 0.034 0.000 1.566 2 G CA 0.322 45.441 45.100 0.032 0.000 1.074 2 G HN 0.613 nan 8.290 nan 0.000 0.564 3 R N -0.837 119.672 120.500 0.016 0.000 2.127 3 R HA -0.057 4.281 4.340 -0.005 0.000 0.238 3 R C 2.554 178.869 176.300 0.026 0.000 1.134 3 R CA 1.064 57.166 56.100 0.004 0.000 0.975 3 R CB -0.433 29.848 30.300 -0.032 0.000 0.865 3 R HN 0.450 nan 8.270 nan 0.000 0.447 4 I N 0.115 120.724 120.570 0.065 0.000 2.163 4 I HA -0.264 3.904 4.170 -0.005 0.000 0.240 4 I C 2.265 178.505 176.117 0.205 0.000 1.081 4 I CA 1.283 62.657 61.300 0.123 0.000 1.353 4 I CB -0.311 37.801 38.000 0.186 0.000 1.054 4 I HN 0.063 nan 8.210 nan 0.000 0.407 5 S N 0.464 116.274 115.700 0.184 0.000 2.368 5 S HA -0.193 4.274 4.470 -0.005 0.000 0.225 5 S C 1.601 176.291 174.600 0.151 0.000 1.030 5 S CA 1.477 59.793 58.200 0.192 0.000 0.999 5 S CB -0.358 62.916 63.200 0.122 0.000 0.844 5 S HN 0.417 nan 8.310 nan 0.000 0.459 6 D N 1.122 121.575 120.400 0.087 0.000 2.123 6 D HA -0.108 4.530 4.640 -0.005 0.000 0.196 6 D C 1.973 178.298 176.300 0.042 0.000 0.992 6 D CA 1.114 55.147 54.000 0.055 0.000 0.833 6 D CB -0.291 40.525 40.800 0.027 0.000 0.954 6 D HN 0.195 nan 8.370 nan 0.000 0.455 7 K N 0.276 120.677 120.400 0.003 0.000 2.026 7 K HA -0.109 4.208 4.320 -0.005 0.000 0.208 7 K C 1.930 178.474 176.600 -0.092 0.000 1.048 7 K CA 0.947 57.182 56.287 -0.086 0.000 0.929 7 K CB -0.688 31.692 32.500 -0.200 0.000 0.713 7 K HN 0.029 nan 8.250 nan 0.000 0.439 8 F N 0.699 120.672 119.950 0.037 0.000 2.234 8 F HA -0.118 4.406 4.527 -0.005 0.000 0.299 8 F C 2.244 178.063 175.800 0.031 0.000 1.087 8 F CA 1.523 59.545 58.000 0.037 0.000 1.340 8 F CB -0.748 38.279 39.000 0.044 0.000 1.031 8 F HN 0.044 nan 8.300 nan 0.000 0.500 9 T N -0.884 113.789 114.554 0.200 0.000 2.821 9 T HA -0.208 4.139 4.350 -0.005 0.000 0.267 9 T C 1.912 176.662 174.700 0.084 0.000 1.046 9 T CA 1.467 63.640 62.100 0.123 0.000 1.139 9 T CB -0.246 68.676 68.868 0.090 0.000 0.871 9 T HN 0.386 nan 8.240 nan 0.000 0.454 10 E N 0.843 121.079 120.200 0.060 0.000 2.051 10 E HA -0.105 4.243 4.350 -0.005 0.000 0.192 10 E C 2.153 178.775 176.600 0.036 0.000 0.991 10 E CA 0.905 57.325 56.400 0.034 0.000 0.799 10 E CB -0.255 29.452 29.700 0.012 0.000 0.748 10 E HN 0.422 nan 8.360 nan 0.000 0.449 11 L N 0.924 122.169 121.223 0.036 0.000 2.042 11 L HA -0.193 4.145 4.340 -0.005 0.000 0.210 11 L C 2.880 179.791 176.870 0.068 0.000 1.076 11 L CA 1.570 56.435 54.840 0.041 0.000 0.749 11 L CB -0.464 41.617 42.059 0.036 0.000 0.893 11 L HN 0.164 nan 8.230 nan 0.000 0.432 12 K N 0.525 120.982 120.400 0.096 0.000 2.063 12 K HA -0.273 4.044 4.320 -0.005 0.000 0.208 12 K C 2.059 178.691 176.600 0.054 0.000 1.048 12 K CA 1.881 58.218 56.287 0.082 0.000 0.928 12 K CB -0.029 32.525 32.500 0.090 0.000 0.713 12 K HN 0.273 nan 8.250 nan 0.000 0.442 13 E N 0.409 120.638 120.200 0.048 0.000 2.204 13 E HA -0.144 4.203 4.350 -0.005 0.000 0.194 13 E C 1.134 177.751 176.600 0.029 0.000 0.989 13 E CA 1.057 57.478 56.400 0.035 0.000 0.824 13 E CB 0.254 29.972 29.700 0.031 0.000 0.756 13 E HN 0.234 nan 8.360 nan 0.000 0.477 14 K N 0.037 120.455 120.400 0.030 0.000 2.444 14 K HA 0.132 4.449 4.320 -0.005 0.000 0.193 14 K C -0.183 176.432 176.600 0.024 0.000 1.024 14 K CA 0.057 56.358 56.287 0.023 0.000 1.077 14 K CB 0.300 32.812 32.500 0.020 0.000 0.833 14 K HN 0.038 nan 8.250 nan 0.000 0.517 15 R N 1.283 121.801 120.500 0.031 0.000 3.332 15 R HA -0.170 4.168 4.340 -0.005 0.000 0.263 15 R C -1.060 175.257 176.300 0.029 0.000 1.053 15 R CA 0.711 56.829 56.100 0.031 0.000 0.705 15 R CB -2.147 28.168 30.300 0.023 0.000 1.166 15 R HN 0.376 nan 8.270 nan 0.000 0.427 16 E N 0.330 120.552 120.200 0.036 0.000 2.336 16 E HA 0.449 4.796 4.350 -0.005 0.000 0.267 16 E C -0.520 176.111 176.600 0.051 0.000 0.906 16 E CA -1.210 55.209 56.400 0.031 0.000 0.781 16 E CB 1.622 31.333 29.700 0.019 0.000 1.261 16 E HN -0.113 nan 8.360 nan 0.000 0.436 17 K N 0.485 120.909 120.400 0.041 0.000 2.118 17 K HA 0.598 4.915 4.320 -0.005 0.000 0.254 17 K C -0.555 176.074 176.600 0.048 0.000 0.961 17 K CA -0.790 55.536 56.287 0.065 0.000 0.876 17 K CB 1.722 34.239 32.500 0.028 0.000 1.077 17 K HN 0.575 nan 8.250 nan 0.000 0.440 18 A N 1.745 124.614 122.820 0.082 0.000 2.354 18 A HA 0.401 4.718 4.320 -0.005 0.000 0.269 18 A C -0.621 176.970 177.584 0.010 0.000 1.109 18 A CA -0.442 51.591 52.037 -0.008 0.000 0.800 18 A CB 0.140 19.067 19.000 -0.122 0.000 1.045 18 A HN 0.522 nan 8.150 nan 0.000 0.489 19 L N 3.584 124.797 121.223 -0.017 0.000 2.280 19 L HA 0.584 4.921 4.340 -0.005 0.000 0.287 19 L C -0.812 176.056 176.870 -0.004 0.000 1.023 19 L CA -0.134 54.704 54.840 -0.003 0.000 0.819 19 L CB 1.408 43.459 42.059 -0.013 0.000 1.212 19 L HN 0.345 nan 8.230 nan 0.000 0.420 20 V N 4.589 124.517 119.914 0.022 0.000 2.350 20 V HA 0.509 4.626 4.120 -0.005 0.000 0.276 20 V C 0.180 176.295 176.094 0.036 0.000 1.028 20 V CA -0.323 61.992 62.300 0.026 0.000 0.860 20 V CB 1.148 32.995 31.823 0.041 0.000 0.990 20 V HN 0.890 nan 8.190 nan 0.000 0.453 21 S N 4.568 120.288 115.700 0.033 0.000 2.462 21 S HA 0.591 5.059 4.470 -0.005 0.000 0.294 21 S C -1.006 173.663 174.600 0.116 0.000 1.144 21 S CA -0.395 57.830 58.200 0.042 0.000 1.088 21 S CB 1.049 64.241 63.200 -0.012 0.000 1.009 21 S HN 0.628 nan 8.310 nan 0.000 0.484 22 Y N 3.902 124.170 120.300 -0.053 0.000 2.328 22 Y HA 0.689 5.235 4.550 -0.006 0.000 0.336 22 Y C -1.347 174.486 175.900 -0.112 0.000 0.960 22 Y CA -1.416 56.657 58.100 -0.045 0.000 1.134 22 Y CB 0.255 38.697 38.460 -0.030 0.000 1.166 22 Y HN 0.570 nan 8.280 nan 0.000 0.464 23 L N 6.396 127.517 121.223 -0.171 0.000 2.350 23 L HA 0.532 4.869 4.340 -0.005 0.000 0.260 23 L C -0.963 175.731 176.870 -0.294 0.000 1.015 23 L CA -1.356 53.171 54.840 -0.522 0.000 0.821 23 L CB 2.388 43.789 42.059 -1.096 0.000 1.370 23 L HN 0.641 nan 8.230 nan 0.000 0.416 24 M N 1.739 121.174 119.600 -0.274 0.000 2.238 24 M HA 0.401 4.879 4.480 -0.005 0.000 0.350 24 M C -0.976 175.404 176.300 0.132 0.000 1.138 24 M CA -0.345 54.925 55.300 -0.049 0.000 1.040 24 M CB 1.454 33.950 32.600 -0.173 0.000 1.639 24 M HN 0.192 nan 8.290 nan 0.000 0.451 25 V N 6.203 126.279 119.914 0.271 0.000 2.529 25 V HA 0.424 4.542 4.120 -0.005 0.000 0.292 25 V C 1.223 177.445 176.094 0.214 0.000 1.028 25 V CA 1.206 63.669 62.300 0.273 0.000 1.074 25 V CB 0.064 32.029 31.823 0.236 0.000 0.958 25 V HN 1.138 nan 8.190 nan 0.000 0.481 26 G N 3.994 112.894 108.800 0.167 0.000 2.175 26 G HA2 -0.279 3.678 3.960 -0.005 0.000 0.244 26 G HA3 -0.279 3.678 3.960 -0.005 0.000 0.244 26 G C -0.243 174.757 174.900 0.166 0.000 0.982 26 G CA 0.226 45.443 45.100 0.194 0.000 0.641 26 G HN 0.924 nan 8.290 nan 0.000 0.527 27 Y N 2.076 122.371 120.300 -0.008 0.000 2.341 27 Y HA 0.615 5.163 4.550 -0.003 0.000 0.338 27 Y C -1.658 174.198 175.900 -0.074 0.000 0.965 27 Y CA -2.117 55.958 58.100 -0.041 0.000 1.108 27 Y CB 2.258 40.673 38.460 -0.076 0.000 1.180 27 Y HN -0.047 nan 8.280 nan 0.000 0.458 28 P HA 0.019 nan 4.420 nan 0.000 0.233 28 P C -1.180 176.008 177.300 -0.186 0.000 1.167 28 P CA 0.989 63.672 63.100 -0.696 0.000 0.770 28 P CB 0.547 31.855 31.700 -0.653 0.000 0.837 29 D N -4.390 115.946 120.400 -0.105 0.000 2.653 29 D HA 0.016 4.654 4.640 -0.005 0.000 0.258 29 D C 0.482 176.816 176.300 0.056 0.000 1.252 29 D CA -0.950 53.059 54.000 0.016 0.000 0.777 29 D CB -0.091 40.713 40.800 0.007 0.000 1.339 29 D HN -0.295 nan 8.370 nan 0.000 0.422 30 Y N 0.573 120.887 120.300 0.024 0.000 2.053 30 Y HA -0.250 4.297 4.550 -0.005 0.000 0.277 30 Y C 2.197 178.118 175.900 0.035 0.000 1.159 30 Y CA 2.634 60.759 58.100 0.042 0.000 1.125 30 Y CB -0.000 38.481 38.460 0.036 0.000 0.969 30 Y HN 0.720 nan 8.280 nan 0.000 0.492 31 E N -0.992 119.302 120.200 0.156 0.000 2.049 31 E HA -0.247 4.100 4.350 -0.005 0.000 0.198 31 E C 1.994 178.570 176.600 -0.039 0.000 1.007 31 E CA 2.307 58.748 56.400 0.068 0.000 0.809 31 E CB -0.266 29.486 29.700 0.087 0.000 0.749 31 E HN 0.524 nan 8.360 nan 0.000 0.450 32 T N 0.214 114.736 114.554 -0.053 0.000 2.746 32 T HA -0.193 4.154 4.350 -0.005 0.000 0.267 32 T C 2.088 176.715 174.700 -0.122 0.000 1.039 32 T CA 1.621 63.666 62.100 -0.091 0.000 1.142 32 T CB -0.409 68.383 68.868 -0.125 0.000 0.866 32 T HN 0.363 nan 8.240 nan 0.000 0.444 33 S N 1.674 117.291 115.700 -0.138 0.000 2.382 33 S HA -0.052 4.415 4.470 -0.005 0.000 0.228 33 S C 2.042 176.618 174.600 -0.040 0.000 1.027 33 S CA 0.771 58.890 58.200 -0.135 0.000 0.991 33 S CB -0.659 62.495 63.200 -0.076 0.000 0.823 33 S HN 0.294 nan 8.310 nan 0.000 0.469 34 L N 1.559 122.711 121.223 -0.119 0.000 2.056 34 L HA 0.104 4.441 4.340 -0.005 0.000 0.207 34 L C 2.321 179.206 176.870 0.026 0.000 1.078 34 L CA 1.731 56.540 54.840 -0.052 0.000 0.749 34 L CB -0.687 41.260 42.059 -0.188 0.000 0.901 34 L HN 0.213 nan 8.230 nan 0.000 0.433 35 K N -0.524 119.865 120.400 -0.019 0.000 2.057 35 K HA -0.090 4.228 4.320 -0.005 0.000 0.207 35 K C 2.106 178.692 176.600 -0.024 0.000 1.049 35 K CA 1.256 57.538 56.287 -0.007 0.000 0.931 35 K CB -0.403 32.082 32.500 -0.024 0.000 0.714 35 K HN 0.465 nan 8.250 nan 0.000 0.440 36 A N 1.149 123.920 122.820 -0.082 0.000 1.883 36 A HA -0.170 4.148 4.320 -0.005 0.000 0.217 36 A C 1.967 179.458 177.584 -0.155 0.000 1.186 36 A CA 1.365 53.308 52.037 -0.156 0.000 0.624 36 A CB -0.788 18.053 19.000 -0.265 0.000 0.822 36 A HN 0.174 nan 8.150 nan 0.000 0.444 37 F N 0.358 120.229 119.950 -0.131 0.000 2.095 37 F HA -0.177 4.347 4.527 -0.005 0.000 0.298 37 F C 2.361 178.060 175.800 -0.167 0.000 1.104 37 F CA 2.057 59.959 58.000 -0.164 0.000 1.232 37 F CB -0.288 38.600 39.000 -0.188 0.000 0.987 37 F HN 0.158 nan 8.300 nan 0.000 0.475 38 K N -0.454 120.009 120.400 0.106 0.000 2.097 38 K HA -0.224 4.093 4.320 -0.005 0.000 0.206 38 K C 2.002 178.624 176.600 0.037 0.000 1.049 38 K CA 1.587 57.931 56.287 0.094 0.000 0.933 38 K CB -0.252 32.341 32.500 0.154 0.000 0.717 38 K HN 0.099 nan 8.250 nan 0.000 0.442 39 E N 0.912 121.116 120.200 0.006 0.000 2.051 39 E HA -0.155 4.192 4.350 -0.005 0.000 0.192 39 E C 1.850 178.424 176.600 -0.043 0.000 0.991 39 E CA 1.401 57.794 56.400 -0.012 0.000 0.799 39 E CB -0.078 29.602 29.700 -0.033 0.000 0.748 39 E HN 0.187 nan 8.360 nan 0.000 0.449 40 V N -0.945 118.920 119.914 -0.081 0.000 2.626 40 V HA -0.134 3.983 4.120 -0.005 0.000 0.252 40 V C 2.218 178.241 176.094 -0.119 0.000 1.067 40 V CA 1.494 63.738 62.300 -0.093 0.000 1.081 40 V CB -0.613 31.145 31.823 -0.109 0.000 0.686 40 V HN 0.222 nan 8.190 nan 0.000 0.468 41 L N 0.087 121.184 121.223 -0.211 0.000 2.072 41 L HA -0.056 4.281 4.340 -0.005 0.000 0.205 41 L C 2.813 179.576 176.870 -0.178 0.000 1.079 41 L CA 2.136 56.730 54.840 -0.410 0.000 0.752 41 L CB -0.601 40.754 42.059 -1.174 0.000 0.906 41 L HN 0.324 nan 8.230 nan 0.000 0.436 42 K N 0.128 120.519 120.400 -0.014 0.000 2.211 42 K HA -0.117 4.201 4.320 -0.005 0.000 0.203 42 K C 1.246 177.885 176.600 0.064 0.000 1.050 42 K CA 1.006 57.374 56.287 0.135 0.000 0.945 42 K CB 0.107 32.697 32.500 0.148 0.000 0.732 42 K HN 0.319 nan 8.250 nan 0.000 0.451 43 N N -0.358 118.349 118.700 0.012 0.000 2.268 43 N HA 0.042 4.779 4.740 -0.005 0.000 0.204 43 N C 0.247 175.754 175.510 -0.004 0.000 1.124 43 N CA 0.842 53.895 53.050 0.003 0.000 0.838 43 N CB 1.389 39.870 38.487 -0.011 0.000 0.994 43 N HN 0.461 nan 8.380 nan 0.000 0.489 44 G N 0.102 108.899 108.800 -0.004 0.000 2.205 44 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.180 44 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.180 44 G C 0.160 175.047 174.900 -0.023 0.000 1.004 44 G CA -0.446 44.650 45.100 -0.007 0.000 0.670 44 G HN 0.231 nan 8.290 nan 0.000 0.496 45 T N 1.763 116.291 114.554 -0.043 0.000 2.902 45 T HA 0.329 4.676 4.350 -0.005 0.000 0.301 45 T C 0.956 175.631 174.700 -0.041 0.000 1.012 45 T CA 0.643 62.714 62.100 -0.047 0.000 1.151 45 T CB 0.984 69.811 68.868 -0.069 0.000 0.946 45 T HN 0.210 nan 8.240 nan 0.000 0.542 46 D N 2.144 122.518 120.400 -0.044 0.000 2.277 46 D HA 0.172 4.809 4.640 -0.005 0.000 0.209 46 D C 0.524 176.787 176.300 -0.061 0.000 0.970 46 D CA 0.774 54.734 54.000 -0.066 0.000 0.874 46 D CB 0.706 41.435 40.800 -0.117 0.000 0.982 46 D HN 0.442 nan 8.370 nan 0.000 0.504 47 I N 1.274 121.820 120.570 -0.039 0.000 2.569 47 I HA 0.191 4.358 4.170 -0.005 0.000 0.290 47 I C -1.251 174.888 176.117 0.036 0.000 1.088 47 I CA -0.918 60.385 61.300 0.005 0.000 1.047 47 I CB 3.007 40.991 38.000 -0.027 0.000 1.237 47 I HN -0.215 nan 8.210 nan 0.000 0.421 48 L N 6.379 127.649 121.223 0.079 0.000 2.309 48 L HA 0.476 4.814 4.340 -0.005 0.000 0.282 48 L C -0.483 176.416 176.870 0.048 0.000 1.036 48 L CA 0.141 54.998 54.840 0.030 0.000 0.806 48 L CB 1.217 43.195 42.059 -0.134 0.000 1.220 48 L HN 0.493 nan 8.230 nan 0.000 0.429 49 E N 6.128 126.385 120.200 0.095 0.000 2.129 49 E HA 0.379 4.727 4.350 -0.005 0.000 0.268 49 E C -0.998 175.761 176.600 0.265 0.000 0.900 49 E CA -0.337 56.118 56.400 0.091 0.000 0.755 49 E CB 1.736 31.403 29.700 -0.056 0.000 1.117 49 E HN 0.510 nan 8.360 nan 0.000 0.410 50 I N 2.450 123.133 120.570 0.188 0.000 2.304 50 I HA 0.223 4.390 4.170 -0.005 0.000 0.291 50 I C 0.781 177.101 176.117 0.340 0.000 1.018 50 I CA -0.540 60.903 61.300 0.240 0.000 1.260 50 I CB 1.267 39.241 38.000 -0.044 0.000 1.390 50 I HN 0.503 nan 8.210 nan 0.000 0.475 51 G N 6.354 115.440 108.800 0.476 0.000 2.364 51 G HA2 0.235 4.192 3.960 -0.005 0.000 0.267 51 G HA3 0.235 4.192 3.960 -0.005 0.000 0.267 51 G C -0.781 174.363 174.900 0.407 0.000 1.233 51 G CA -0.167 45.212 45.100 0.465 0.000 0.885 51 G HN 0.433 nan 8.290 nan 0.000 0.490 52 F N 5.591 125.694 119.950 0.256 0.000 2.313 52 F HA 0.483 5.008 4.527 -0.003 0.000 0.369 52 F C -2.141 173.852 175.800 0.322 0.000 1.109 52 F CA -3.800 54.362 58.000 0.271 0.000 1.132 52 F CB 1.270 40.441 39.000 0.284 0.000 1.291 52 F HN 0.203 nan 8.300 nan 0.000 0.496 53 P HA -0.043 nan 4.420 nan 0.000 0.260 53 P C -1.149 176.310 177.300 0.266 0.000 1.172 53 P CA 0.737 64.040 63.100 0.339 0.000 0.760 53 P CB 0.071 31.940 31.700 0.281 0.000 0.773 54 F N 2.301 122.375 119.950 0.205 0.000 2.576 54 F HA 0.331 4.854 4.527 -0.007 0.000 0.313 54 F C 1.263 176.899 175.800 -0.274 0.000 1.078 54 F CA -0.870 56.982 58.000 -0.246 0.000 0.921 54 F CB 1.607 40.292 39.000 -0.526 0.000 1.232 54 F HN 0.273 nan 8.300 nan 0.000 0.459 55 S N 0.904 116.003 115.700 -1.001 0.000 2.481 55 S HA -0.018 4.449 4.470 -0.005 0.000 0.231 55 S C 0.257 174.340 174.600 -0.861 0.000 0.996 55 S CA 1.180 58.914 58.200 -0.777 0.000 0.942 55 S CB -0.262 62.580 63.200 -0.596 0.000 0.768 55 S HN 0.609 nan 8.310 nan 0.000 0.520 56 D N 1.544 121.126 120.400 -1.363 0.000 2.849 56 D HA 0.282 4.919 4.640 -0.005 0.000 0.314 56 D C -2.832 173.143 176.300 -0.541 0.000 1.210 56 D CA -1.748 51.810 54.000 -0.737 0.000 0.756 56 D CB 1.192 41.676 40.800 -0.528 0.000 1.222 56 D HN 0.105 nan 8.370 nan 0.000 0.521 57 P HA -0.008 nan 4.420 nan 0.000 0.231 57 P C 1.294 178.546 177.300 -0.081 0.000 1.756 57 P CA -0.118 62.620 63.100 -0.602 0.000 0.990 57 P CB 0.100 31.259 31.700 -0.901 0.000 1.973 58 V N -1.317 118.616 119.914 0.032 0.000 2.867 58 V HA -0.125 3.993 4.120 -0.005 0.000 0.260 58 V C 1.948 178.139 176.094 0.162 0.000 1.099 58 V CA 1.765 64.123 62.300 0.097 0.000 1.122 58 V CB -1.524 30.354 31.823 0.092 0.000 0.708 58 V HN 0.255 nan 8.190 nan 0.000 0.490 59 A N -0.749 122.247 122.820 0.293 0.000 2.238 59 A HA 0.197 4.514 4.320 -0.005 0.000 0.210 59 A C 0.804 178.507 177.584 0.198 0.000 1.179 59 A CA 0.096 52.247 52.037 0.190 0.000 0.827 59 A CB -0.261 18.800 19.000 0.102 0.000 0.856 59 A HN 0.586 nan 8.150 nan 0.000 0.488 60 D N -0.093 120.459 120.400 0.254 0.000 2.229 60 D HA 0.439 5.076 4.640 -0.005 0.000 0.249 60 D C 0.552 176.967 176.300 0.192 0.000 1.027 60 D CA 0.169 54.326 54.000 0.261 0.000 0.923 60 D CB 1.631 42.642 40.800 0.352 0.000 1.174 60 D HN 0.186 nan 8.370 nan 0.000 0.443 61 G N 0.845 109.770 108.800 0.208 0.000 2.616 61 G HA2 0.194 4.151 3.960 -0.005 0.000 0.268 61 G HA3 0.194 4.151 3.960 -0.005 0.000 0.268 61 G C -1.654 173.314 174.900 0.114 0.000 1.213 61 G CA -0.790 44.415 45.100 0.174 0.000 0.926 61 G HN 0.221 nan 8.290 nan 0.000 0.523 62 P HA -0.129 nan 4.420 nan 0.000 0.216 62 P C 2.125 179.434 177.300 0.016 0.000 1.157 62 P CA 2.093 65.220 63.100 0.045 0.000 0.880 62 P CB 0.029 31.754 31.700 0.041 0.000 0.791 63 T N -0.416 114.143 114.554 0.008 0.000 2.684 63 T HA -0.122 4.225 4.350 -0.005 0.000 0.267 63 T C 1.676 176.308 174.700 -0.113 0.000 1.036 63 T CA 1.139 63.210 62.100 -0.048 0.000 1.148 63 T CB -0.726 68.118 68.868 -0.039 0.000 0.863 63 T HN -0.036 nan 8.240 nan 0.000 0.436 64 I N 1.513 122.055 120.570 -0.046 0.000 2.394 64 I HA -0.079 4.088 4.170 -0.005 0.000 0.251 64 I C 2.478 178.635 176.117 0.066 0.000 1.136 64 I CA 1.169 62.437 61.300 -0.053 0.000 1.425 64 I CB -1.291 36.761 38.000 0.086 0.000 1.079 64 I HN 0.389 nan 8.210 nan 0.000 0.425 65 Q N 0.202 120.065 119.800 0.104 0.000 2.170 65 Q HA -0.134 4.204 4.340 -0.005 0.000 0.203 65 Q C 2.454 178.471 176.000 0.028 0.000 0.976 65 Q CA 1.249 57.118 55.803 0.110 0.000 0.858 65 Q CB -0.071 28.689 28.738 0.037 0.000 0.907 65 Q HN 0.352 nan 8.270 nan 0.000 0.433 66 V N 0.942 120.816 119.914 -0.067 0.000 2.358 66 V HA -0.267 3.850 4.120 -0.005 0.000 0.246 66 V C 2.311 178.260 176.094 -0.241 0.000 1.047 66 V CA 1.777 64.007 62.300 -0.118 0.000 1.035 66 V CB -0.941 30.805 31.823 -0.129 0.000 0.658 66 V HN 0.376 nan 8.190 nan 0.000 0.452 67 A N -1.147 121.369 122.820 -0.507 0.000 1.908 67 A HA -0.270 4.048 4.320 -0.005 0.000 0.218 67 A C 2.129 179.579 177.584 -0.224 0.000 1.181 67 A CA 1.894 53.489 52.037 -0.736 0.000 0.627 67 A CB -0.794 17.720 19.000 -0.810 0.000 0.818 67 A HN 0.662 nan 8.150 nan 0.000 0.445 68 H N -0.847 118.152 119.070 -0.118 0.000 2.267 68 H HA -0.152 4.402 4.556 -0.003 0.000 0.297 68 H C 2.190 177.508 175.328 -0.017 0.000 1.080 68 H CA 1.930 57.964 56.048 -0.023 0.000 1.278 68 H CB -0.312 29.433 29.762 -0.028 0.000 1.365 68 H HN 0.752 nan 8.280 nan 0.000 0.489 69 E N 0.531 120.789 120.200 0.097 0.000 2.038 69 E HA -0.139 4.209 4.350 -0.005 0.000 0.195 69 E C 2.412 179.051 176.600 0.064 0.000 1.000 69 E CA 1.438 57.865 56.400 0.045 0.000 0.803 69 E CB 0.133 29.841 29.700 0.014 0.000 0.750 69 E HN 0.100 nan 8.360 nan 0.000 0.448 70 V N 1.296 121.261 119.914 0.086 0.000 2.295 70 V HA -0.294 3.823 4.120 -0.005 0.000 0.246 70 V C 2.503 178.686 176.094 0.147 0.000 1.049 70 V CA 1.921 64.306 62.300 0.141 0.000 1.024 70 V CB -0.928 31.060 31.823 0.276 0.000 0.648 70 V HN 0.456 nan 8.190 nan 0.000 0.447 71 A N -0.376 122.543 122.820 0.164 0.000 1.908 71 A HA -0.191 4.126 4.320 -0.005 0.000 0.218 71 A C 2.235 179.905 177.584 0.144 0.000 1.181 71 A CA 1.945 54.082 52.037 0.166 0.000 0.627 71 A CB -0.581 18.518 19.000 0.166 0.000 0.818 71 A HN 0.510 nan 8.150 nan 0.000 0.445 72 L N -0.883 120.413 121.223 0.122 0.000 2.093 72 L HA -0.167 4.170 4.340 -0.005 0.000 0.208 72 L C 2.448 179.364 176.870 0.077 0.000 1.085 72 L CA 1.475 56.375 54.840 0.100 0.000 0.755 72 L CB -0.384 41.712 42.059 0.062 0.000 0.904 72 L HN 0.379 nan 8.230 nan 0.000 0.435 73 K N -0.243 120.199 120.400 0.069 0.000 2.288 73 K HA -0.066 4.252 4.320 -0.005 0.000 0.201 73 K C 1.368 178.005 176.600 0.061 0.000 1.048 73 K CA 0.604 56.923 56.287 0.054 0.000 0.956 73 K CB -0.100 32.428 32.500 0.047 0.000 0.746 73 K HN 0.306 nan 8.250 nan 0.000 0.461 74 N N 0.219 118.968 118.700 0.081 0.000 2.467 74 N HA -0.030 4.707 4.740 -0.005 0.000 0.184 74 N C 0.866 176.422 175.510 0.077 0.000 1.106 74 N CA 0.927 54.025 53.050 0.080 0.000 0.892 74 N CB 0.760 39.308 38.487 0.103 0.000 0.969 74 N HN 0.373 nan 8.380 nan 0.000 0.454 75 G N 0.513 109.362 108.800 0.082 0.000 2.132 75 G HA2 -0.223 3.734 3.960 -0.005 0.000 0.228 75 G HA3 -0.223 3.734 3.960 -0.005 0.000 0.228 75 G C -0.086 174.874 174.900 0.100 0.000 1.000 75 G CA -0.468 44.678 45.100 0.077 0.000 0.693 75 G HN 0.169 nan 8.290 nan 0.000 0.515 76 I N 0.926 121.581 120.570 0.141 0.000 2.598 76 I HA 0.253 4.420 4.170 -0.005 0.000 0.284 76 I C 1.188 177.439 176.117 0.224 0.000 1.140 76 I CA 0.490 61.900 61.300 0.183 0.000 1.420 76 I CB 0.213 38.355 38.000 0.237 0.000 1.387 76 I HN 0.255 nan 8.210 nan 0.000 0.553 77 R N 4.145 124.763 120.500 0.197 0.000 2.875 77 R HA 0.299 4.637 4.340 -0.005 0.000 0.251 77 R C 0.746 177.191 176.300 0.241 0.000 1.123 77 R CA -0.774 55.475 56.100 0.248 0.000 1.064 77 R CB 0.747 31.136 30.300 0.148 0.000 1.205 77 R HN 0.388 nan 8.270 nan 0.000 0.503 78 F N 1.855 121.839 119.950 0.055 0.000 2.161 78 F HA -0.139 4.386 4.527 -0.004 0.000 0.300 78 F C 1.444 177.083 175.800 -0.268 0.000 1.089 78 F CA 1.831 59.608 58.000 -0.371 0.000 1.282 78 F CB 0.018 38.831 39.000 -0.310 0.000 1.010 78 F HN 0.553 nan 8.300 nan 0.000 0.485 79 E N 0.321 120.409 120.200 -0.188 0.000 2.110 79 E HA -0.191 4.156 4.350 -0.005 0.000 0.193 79 E C 1.955 178.417 176.600 -0.231 0.000 0.988 79 E CA 1.597 57.833 56.400 -0.274 0.000 0.804 79 E CB -0.390 29.235 29.700 -0.125 0.000 0.745 79 E HN 0.462 nan 8.360 nan 0.000 0.458 80 D N -0.280 120.047 120.400 -0.122 0.000 2.149 80 D HA -0.084 4.553 4.640 -0.005 0.000 0.201 80 D C 1.970 178.270 176.300 -0.000 0.000 0.972 80 D CA 0.705 54.666 54.000 -0.064 0.000 0.835 80 D CB -0.006 40.794 40.800 -0.000 0.000 0.966 80 D HN 0.063 nan 8.370 nan 0.000 0.476 81 V N 1.622 121.486 119.914 -0.084 0.000 2.295 81 V HA -0.209 3.908 4.120 -0.005 0.000 0.246 81 V C 2.632 178.591 176.094 -0.225 0.000 1.049 81 V CA 1.178 63.407 62.300 -0.118 0.000 1.024 81 V CB -0.422 31.281 31.823 -0.200 0.000 0.648 81 V HN 0.196 nan 8.190 nan 0.000 0.447 82 L N -0.182 120.798 121.223 -0.405 0.000 2.217 82 L HA -0.124 4.213 4.340 -0.005 0.000 0.211 82 L C 2.572 179.323 176.870 -0.199 0.000 1.107 82 L CA 1.368 55.986 54.840 -0.370 0.000 0.783 82 L CB -0.510 41.195 42.059 -0.589 0.000 0.919 82 L HN 0.393 nan 8.230 nan 0.000 0.442 83 E N 1.173 121.281 120.200 -0.154 0.000 2.072 83 E HA -0.242 4.105 4.350 -0.005 0.000 0.191 83 E C 2.149 178.751 176.600 0.004 0.000 0.985 83 E CA 1.209 57.569 56.400 -0.068 0.000 0.801 83 E CB -0.236 29.424 29.700 -0.067 0.000 0.750 83 E HN 0.409 nan 8.360 nan 0.000 0.452 84 L N -0.193 121.048 121.223 0.030 0.000 2.056 84 L HA -0.136 4.201 4.340 -0.005 0.000 0.207 84 L C 2.439 179.234 176.870 -0.125 0.000 1.078 84 L CA 1.768 56.594 54.840 -0.024 0.000 0.749 84 L CB -0.575 41.408 42.059 -0.126 0.000 0.901 84 L HN 0.244 nan 8.230 nan 0.000 0.433 85 S N -0.444 115.179 115.700 -0.128 0.000 2.356 85 S HA -0.307 4.161 4.470 -0.005 0.000 0.223 85 S C 2.004 176.688 174.600 0.140 0.000 1.032 85 S CA 1.788 59.978 58.200 -0.017 0.000 1.005 85 S CB -0.396 62.818 63.200 0.022 0.000 0.867 85 S HN 0.642 nan 8.310 nan 0.000 0.449 86 E N -0.422 119.805 120.200 0.045 0.000 2.085 86 E HA -0.144 4.203 4.350 -0.005 0.000 0.194 86 E C 1.910 178.550 176.600 0.067 0.000 0.994 86 E CA 1.687 58.113 56.400 0.043 0.000 0.801 86 E CB -0.376 29.317 29.700 -0.010 0.000 0.743 86 E HN 0.576 nan 8.360 nan 0.000 0.453 87 T N 1.382 115.971 114.554 0.058 0.000 2.708 87 T HA -0.128 4.220 4.350 -0.005 0.000 0.266 87 T C 1.864 176.636 174.700 0.121 0.000 1.037 87 T CA 1.240 63.382 62.100 0.070 0.000 1.146 87 T CB -0.146 68.763 68.868 0.068 0.000 0.865 87 T HN 0.169 nan 8.240 nan 0.000 0.435 88 L N 0.502 121.823 121.223 0.164 0.000 2.109 88 L HA 0.015 4.352 4.340 -0.005 0.000 0.207 88 L C 2.790 179.947 176.870 0.478 0.000 1.086 88 L CA 0.820 55.854 54.840 0.324 0.000 0.760 88 L CB -0.413 41.739 42.059 0.155 0.000 0.910 88 L HN 0.097 nan 8.230 nan 0.000 0.437 89 R N 1.249 121.982 120.500 0.389 0.000 2.105 89 R HA -0.162 4.175 4.340 -0.005 0.000 0.239 89 R C 2.055 178.382 176.300 0.046 0.000 1.135 89 R CA 1.573 57.735 56.100 0.102 0.000 0.967 89 R CB -0.276 30.012 30.300 -0.019 0.000 0.861 89 R HN 0.266 nan 8.270 nan 0.000 0.442 90 K N 0.024 120.457 120.400 0.055 0.000 2.148 90 K HA -0.109 4.208 4.320 -0.005 0.000 0.204 90 K C 1.779 178.349 176.600 -0.050 0.000 1.050 90 K CA 1.727 58.013 56.287 -0.003 0.000 0.942 90 K CB 0.011 32.511 32.500 -0.001 0.000 0.724 90 K HN 0.427 nan 8.250 nan 0.000 0.446 91 E N -0.423 119.747 120.200 -0.050 0.000 2.250 91 E HA 0.011 4.359 4.350 -0.005 0.000 0.192 91 E C -0.185 176.032 176.600 -0.639 0.000 0.986 91 E CA 0.425 56.630 56.400 -0.325 0.000 0.849 91 E CB 0.270 29.760 29.700 -0.349 0.000 0.797 91 E HN 0.130 nan 8.360 nan 0.000 0.482 92 F N 0.254 120.236 119.950 0.054 0.000 2.550 92 F HA 0.297 4.822 4.527 -0.004 0.000 0.348 92 F C -2.102 173.670 175.800 -0.047 0.000 1.219 92 F CA -2.255 55.772 58.000 0.045 0.000 1.203 92 F CB 1.465 40.552 39.000 0.144 0.000 1.436 92 F HN -0.128 nan 8.300 nan 0.000 0.541 93 P HA -0.172 nan 4.420 nan 0.000 0.216 93 P C 0.693 177.946 177.300 -0.079 0.000 1.150 93 P CA 1.625 64.692 63.100 -0.057 0.000 0.843 93 P CB 0.308 31.978 31.700 -0.051 0.000 0.787 94 D N -2.016 118.370 120.400 -0.024 0.000 2.398 94 D HA 0.065 4.702 4.640 -0.005 0.000 0.210 94 D C 0.501 176.784 176.300 -0.029 0.000 1.094 94 D CA 0.102 54.081 54.000 -0.034 0.000 0.839 94 D CB 0.320 41.115 40.800 -0.008 0.000 0.963 94 D HN 0.132 nan 8.370 nan 0.000 0.506 95 I N 3.133 123.709 120.570 0.009 0.000 2.452 95 I HA 0.133 4.301 4.170 -0.005 0.000 0.287 95 I C -2.230 173.895 176.117 0.014 0.000 1.079 95 I CA -2.323 59.016 61.300 0.066 0.000 1.387 95 I CB 0.120 38.255 38.000 0.225 0.000 1.404 95 I HN -0.402 nan 8.210 nan 0.000 0.522 96 P HA 0.095 nan 4.420 nan 0.000 0.267 96 P C -0.773 176.735 177.300 0.347 0.000 1.205 96 P CA 0.237 63.386 63.100 0.081 0.000 0.765 96 P CB 0.230 31.960 31.700 0.050 0.000 0.828 97 F N 3.204 123.166 119.950 0.020 0.000 2.426 97 F HA 0.409 4.934 4.527 -0.004 0.000 0.348 97 F C 0.243 176.080 175.800 0.062 0.000 1.124 97 F CA -1.017 56.999 58.000 0.027 0.000 1.008 97 F CB 0.650 39.657 39.000 0.012 0.000 1.139 97 F HN 0.039 nan 8.300 nan 0.000 0.452 98 L N 5.142 126.501 121.223 0.228 0.000 2.305 98 L HA 0.406 4.744 4.340 -0.005 0.000 0.284 98 L C -0.636 176.344 176.870 0.184 0.000 1.013 98 L CA -1.036 53.917 54.840 0.189 0.000 0.819 98 L CB 1.896 44.017 42.059 0.103 0.000 1.227 98 L HN 0.378 nan 8.230 nan 0.000 0.417 99 L N 5.052 126.450 121.223 0.292 0.000 2.313 99 L HA 0.320 4.657 4.340 -0.005 0.000 0.282 99 L C 0.007 176.980 176.870 0.172 0.000 1.092 99 L CA 0.333 55.321 54.840 0.246 0.000 0.831 99 L CB 0.889 43.130 42.059 0.303 0.000 1.159 99 L HN 0.564 nan 8.230 nan 0.000 0.442 100 M N 5.891 125.575 119.600 0.139 0.000 2.069 100 M HA 0.286 4.763 4.480 -0.005 0.000 0.349 100 M C -0.772 175.634 176.300 0.176 0.000 1.194 100 M CA 0.203 55.538 55.300 0.058 0.000 1.081 100 M CB 0.058 32.633 32.600 -0.042 0.000 1.500 100 M HN 0.794 nan 8.290 nan 0.000 0.438 101 T N 4.543 119.134 114.554 0.063 0.000 2.912 101 T HA 0.536 4.883 4.350 -0.005 0.000 0.299 101 T C -1.116 173.493 174.700 -0.152 0.000 1.052 101 T CA -0.290 61.866 62.100 0.093 0.000 0.996 101 T CB 0.863 69.854 68.868 0.206 0.000 1.070 101 T HN 0.493 nan 8.240 nan 0.000 0.465 102 Y N 2.309 122.377 120.300 -0.387 0.000 2.299 102 Y HA 0.257 4.803 4.550 -0.007 0.000 0.335 102 Y C 1.263 176.884 175.900 -0.465 0.000 1.287 102 Y CA -0.289 57.507 58.100 -0.507 0.000 1.424 102 Y CB 0.362 38.173 38.460 -1.081 0.000 1.326 102 Y HN 0.820 nan 8.280 nan 0.000 0.567 103 Y N 1.499 121.633 120.300 -0.278 0.000 2.163 103 Y HA -0.253 4.294 4.550 -0.005 0.000 0.288 103 Y C 2.228 177.992 175.900 -0.226 0.000 1.136 103 Y CA 2.057 60.014 58.100 -0.239 0.000 1.147 103 Y CB -0.463 37.912 38.460 -0.142 0.000 0.987 103 Y HN 0.802 nan 8.280 nan 0.000 0.509 104 N N 0.197 118.734 118.700 -0.270 0.000 2.069 104 N HA -0.199 4.538 4.740 -0.005 0.000 0.196 104 N C -0.953 174.408 175.510 -0.249 0.000 1.024 104 N CA 2.514 55.452 53.050 -0.186 0.000 0.869 104 N CB -1.275 37.245 38.487 0.055 0.000 1.035 104 N HN 0.233 nan 8.380 nan 0.000 0.434 105 P HA -0.082 nan 4.420 nan 0.000 0.216 105 P C 1.263 178.355 177.300 -0.347 0.000 1.150 105 P CA 1.120 64.091 63.100 -0.215 0.000 0.837 105 P CB -0.009 31.550 31.700 -0.234 0.000 0.786 106 I N -2.280 117.841 120.570 -0.749 0.000 2.179 106 I HA -0.243 3.924 4.170 -0.005 0.000 0.242 106 I C 2.217 178.021 176.117 -0.520 0.000 1.088 106 I CA 1.386 62.048 61.300 -1.064 0.000 1.357 106 I CB -0.629 36.643 38.000 -1.214 0.000 1.051 106 I HN -0.103 nan 8.210 nan 0.000 0.409 107 F N 1.858 121.401 119.950 -0.678 0.000 2.146 107 F HA -0.171 4.353 4.527 -0.004 0.000 0.298 107 F C 2.733 178.421 175.800 -0.186 0.000 1.096 107 F CA 1.543 59.308 58.000 -0.391 0.000 1.275 107 F CB -0.366 38.406 39.000 -0.380 0.000 1.008 107 F HN -0.160 nan 8.300 nan 0.000 0.480 108 R N 0.525 120.907 120.500 -0.196 0.000 2.081 108 R HA -0.150 4.187 4.340 -0.005 0.000 0.235 108 R C 2.268 178.466 176.300 -0.170 0.000 1.131 108 R CA 2.128 58.122 56.100 -0.177 0.000 0.960 108 R CB -0.504 29.783 30.300 -0.022 0.000 0.856 108 R HN 0.416 nan 8.270 nan 0.000 0.436 109 I N -0.406 120.101 120.570 -0.104 0.000 2.500 109 I HA 0.039 4.206 4.170 -0.005 0.000 0.252 109 I C 0.621 176.713 176.117 -0.042 0.000 1.142 109 I CA 0.851 62.141 61.300 -0.016 0.000 1.451 109 I CB 0.110 38.169 38.000 0.098 0.000 1.093 109 I HN 0.465 nan 8.210 nan 0.000 0.430 110 G N 0.312 109.046 108.800 -0.110 0.000 3.438 110 G HA2 -0.096 3.861 3.960 -0.005 0.000 0.684 110 G HA3 -0.096 3.861 3.960 -0.005 0.000 0.684 110 G C -0.101 174.806 174.900 0.012 0.000 1.192 110 G CA -0.870 44.177 45.100 -0.089 0.000 1.013 110 G HN -0.053 nan 8.290 nan 0.000 0.530 111 L N 1.540 122.774 121.223 0.017 0.000 1.978 111 L HA -0.117 4.220 4.340 -0.005 0.000 0.218 111 L C 2.915 179.862 176.870 0.129 0.000 1.075 111 L CA 2.717 57.613 54.840 0.093 0.000 0.767 111 L CB -0.335 41.806 42.059 0.137 0.000 0.890 111 L HN 0.751 nan 8.230 nan 0.000 0.434 112 E N -0.355 119.914 120.200 0.114 0.000 2.038 112 E HA -0.295 4.052 4.350 -0.005 0.000 0.195 112 E C 2.225 178.790 176.600 -0.057 0.000 1.000 112 E CA 1.528 57.987 56.400 0.098 0.000 0.803 112 E CB -0.323 29.479 29.700 0.170 0.000 0.750 112 E HN 0.474 nan 8.360 nan 0.000 0.448 113 K N 0.071 120.486 120.400 0.026 0.000 2.032 113 K HA -0.177 4.140 4.320 -0.005 0.000 0.209 113 K C 2.218 178.850 176.600 0.054 0.000 1.048 113 K CA 1.173 57.474 56.287 0.024 0.000 0.927 113 K CB -0.339 32.196 32.500 0.057 0.000 0.712 113 K HN -0.001 nan 8.250 nan 0.000 0.441 114 F N 1.444 121.379 119.950 -0.026 0.000 2.095 114 F HA -0.314 4.211 4.527 -0.004 0.000 0.298 114 F C 2.282 178.146 175.800 0.108 0.000 1.104 114 F CA 1.731 59.749 58.000 0.031 0.000 1.232 114 F CB -0.444 38.502 39.000 -0.090 0.000 0.987 114 F HN 0.147 nan 8.300 nan 0.000 0.475 115 C N 0.246 119.682 119.300 0.226 0.000 2.446 115 C HA -0.108 4.349 4.460 -0.005 0.000 0.277 115 C C 2.821 177.592 174.990 -0.366 0.000 1.275 115 C CA 1.118 60.148 59.018 0.020 0.000 1.727 115 C CB -1.241 26.417 27.740 -0.137 0.000 2.010 115 C HN 0.491 nan 8.230 nan 0.000 0.486 116 R N 0.768 120.857 120.500 -0.686 0.000 2.080 116 R HA -0.143 4.194 4.340 -0.005 0.000 0.236 116 R C 2.101 178.327 176.300 -0.123 0.000 1.137 116 R CA 1.677 57.515 56.100 -0.436 0.000 0.943 116 R CB -0.436 29.730 30.300 -0.225 0.000 0.846 116 R HN 0.482 nan 8.270 nan 0.000 0.431 117 L N 0.210 121.378 121.223 -0.092 0.000 2.046 117 L HA -0.175 4.162 4.340 -0.005 0.000 0.208 117 L C 2.624 179.430 176.870 -0.107 0.000 1.077 117 L CA 1.474 56.258 54.840 -0.094 0.000 0.747 117 L CB -0.410 41.589 42.059 -0.101 0.000 0.896 117 L HN 0.244 nan 8.230 nan 0.000 0.432 118 S N -0.446 115.227 115.700 -0.044 0.000 2.359 118 S HA -0.241 4.226 4.470 -0.005 0.000 0.224 118 S C 2.069 176.698 174.600 0.048 0.000 1.035 118 S CA 1.485 59.709 58.200 0.040 0.000 1.018 118 S CB -0.280 63.112 63.200 0.321 0.000 0.876 118 S HN 0.262 nan 8.310 nan 0.000 0.448 119 R N 1.635 122.164 120.500 0.048 0.000 2.081 119 R HA -0.025 4.312 4.340 -0.005 0.000 0.235 119 R C 1.919 178.236 176.300 0.028 0.000 1.131 119 R CA 1.618 57.751 56.100 0.054 0.000 0.960 119 R CB -0.573 29.792 30.300 0.109 0.000 0.856 119 R HN 0.511 nan 8.270 nan 0.000 0.436 120 E N -0.089 120.116 120.200 0.010 0.000 2.204 120 E HA -0.121 4.226 4.350 -0.005 0.000 0.194 120 E C 0.794 177.377 176.600 -0.028 0.000 0.989 120 E CA 0.792 57.188 56.400 -0.006 0.000 0.824 120 E CB 0.110 29.801 29.700 -0.015 0.000 0.756 120 E HN 0.131 nan 8.360 nan 0.000 0.477 121 K N -0.356 120.019 120.400 -0.043 0.000 2.437 121 K HA 0.140 4.457 4.320 -0.005 0.000 0.205 121 K C 0.801 177.401 176.600 -0.001 0.000 1.026 121 K CA 0.472 56.730 56.287 -0.047 0.000 1.153 121 K CB 1.181 33.614 32.500 -0.112 0.000 0.863 121 K HN 0.253 nan 8.250 nan 0.000 0.502 122 G N 1.193 109.993 108.800 0.000 0.000 2.176 122 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.232 122 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.232 122 G C 0.146 175.069 174.900 0.039 0.000 0.986 122 G CA -0.487 44.603 45.100 -0.016 0.000 0.643 122 G HN 0.196 nan 8.290 nan 0.000 0.522 123 I N 1.725 122.359 120.570 0.106 0.000 2.529 123 I HA 0.215 4.382 4.170 -0.005 0.000 0.284 123 I C 0.803 176.986 176.117 0.108 0.000 1.082 123 I CA 0.001 61.412 61.300 0.184 0.000 1.406 123 I CB 0.988 39.140 38.000 0.253 0.000 1.405 123 I HN 0.045 nan 8.210 nan 0.000 0.548 124 D N 3.962 124.435 120.400 0.121 0.000 2.324 124 D HA 0.183 4.821 4.640 -0.005 0.000 0.212 124 D C 0.905 177.226 176.300 0.035 0.000 0.984 124 D CA 0.621 54.656 54.000 0.058 0.000 0.885 124 D CB 1.327 42.160 40.800 0.056 0.000 0.996 124 D HN 0.730 nan 8.370 nan 0.000 0.505 125 G N -0.493 108.352 108.800 0.074 0.000 2.550 125 G HA2 0.441 4.399 3.960 -0.005 0.000 0.293 125 G HA3 0.441 4.399 3.960 -0.005 0.000 0.293 125 G C -1.739 173.292 174.900 0.219 0.000 1.402 125 G CA -0.674 44.427 45.100 0.001 0.000 0.784 125 G HN -0.131 nan 8.290 nan 0.000 0.482 126 F N -0.676 119.338 119.950 0.107 0.000 2.579 126 F HA 0.761 5.285 4.527 -0.004 0.000 0.324 126 F C 0.276 176.054 175.800 -0.037 0.000 1.058 126 F CA -1.940 56.110 58.000 0.082 0.000 0.944 126 F CB 2.102 41.187 39.000 0.141 0.000 1.245 126 F HN 0.192 nan 8.300 nan 0.000 0.477 127 I N 2.308 122.963 120.570 0.140 0.000 2.476 127 I HA 0.313 4.480 4.170 -0.005 0.000 0.281 127 I C -1.309 174.753 176.117 -0.091 0.000 1.040 127 I CA -0.591 60.673 61.300 -0.060 0.000 1.094 127 I CB 1.805 39.704 38.000 -0.168 0.000 1.219 127 I HN 0.127 nan 8.210 nan 0.000 0.450 128 V N 8.815 128.669 119.914 -0.100 0.000 2.275 128 V HA 0.221 4.338 4.120 -0.005 0.000 0.272 128 V C -1.176 174.803 176.094 -0.192 0.000 1.028 128 V CA -1.016 61.204 62.300 -0.134 0.000 0.810 128 V CB 1.047 32.867 31.823 -0.004 0.000 1.043 128 V HN 0.603 nan 8.190 nan 0.000 0.453 129 P HA -0.121 nan 4.420 nan 0.000 0.220 129 P C 0.452 177.614 177.300 -0.230 0.000 1.148 129 P CA 1.321 64.246 63.100 -0.292 0.000 0.803 129 P CB 0.367 31.813 31.700 -0.425 0.000 0.782 130 D N -0.956 119.292 120.400 -0.254 0.000 2.696 130 D HA 0.066 4.703 4.640 -0.005 0.000 0.269 130 D C 0.199 176.458 176.300 -0.069 0.000 1.319 130 D CA -0.929 53.009 54.000 -0.102 0.000 0.826 130 D CB -0.859 39.947 40.800 0.010 0.000 1.086 130 D HN 0.001 nan 8.370 nan 0.000 0.481 131 L N 1.955 123.130 121.223 -0.079 0.000 2.654 131 L HA 0.235 4.572 4.340 -0.005 0.000 0.271 131 L C -2.389 174.387 176.870 -0.156 0.000 1.169 131 L CA -0.907 53.874 54.840 -0.099 0.000 0.947 131 L CB 0.088 42.144 42.059 -0.006 0.000 1.232 131 L HN -0.158 nan 8.230 nan 0.000 0.486 132 P HA 0.182 nan 4.420 nan 0.000 0.271 132 P C -2.159 175.015 177.300 -0.209 0.000 1.226 132 P CA -1.101 61.856 63.100 -0.238 0.000 0.765 132 P CB 0.490 31.998 31.700 -0.320 0.000 0.835 133 P HA -0.220 nan 4.420 nan 0.000 0.217 133 P C 1.209 178.443 177.300 -0.110 0.000 1.148 133 P CA 1.315 64.358 63.100 -0.095 0.000 0.828 133 P CB -0.128 31.532 31.700 -0.066 0.000 0.783 134 E N -0.419 119.703 120.200 -0.130 0.000 2.511 134 E HA -0.138 4.210 4.350 -0.005 0.000 0.196 134 E C 0.880 177.390 176.600 -0.149 0.000 1.066 134 E CA 1.034 57.363 56.400 -0.119 0.000 0.871 134 E CB -0.387 29.250 29.700 -0.106 0.000 0.863 134 E HN 0.292 nan 8.360 nan 0.000 0.520 135 E N 0.077 120.141 120.200 -0.226 0.000 2.514 135 E HA 0.241 4.588 4.350 -0.005 0.000 0.215 135 E C 1.661 178.153 176.600 -0.179 0.000 0.946 135 E CA 0.618 56.859 56.400 -0.265 0.000 1.038 135 E CB 0.601 29.906 29.700 -0.659 0.000 1.069 135 E HN 0.297 nan 8.360 nan 0.000 0.503 136 A N 2.075 124.803 122.820 -0.153 0.000 1.865 136 A HA -0.220 4.097 4.320 -0.005 0.000 0.217 136 A C 2.000 179.508 177.584 -0.126 0.000 1.191 136 A CA 1.437 53.413 52.037 -0.102 0.000 0.623 136 A CB -0.261 18.696 19.000 -0.072 0.000 0.826 136 A HN 0.021 nan 8.150 nan 0.000 0.444 137 E N -0.404 119.732 120.200 -0.107 0.000 2.085 137 E HA -0.222 4.125 4.350 -0.005 0.000 0.194 137 E C 1.941 178.504 176.600 -0.062 0.000 0.994 137 E CA 1.439 57.779 56.400 -0.100 0.000 0.801 137 E CB -0.457 29.202 29.700 -0.069 0.000 0.743 137 E HN 0.874 nan 8.360 nan 0.000 0.453 138 E N 0.413 120.601 120.200 -0.020 0.000 2.072 138 E HA -0.173 4.174 4.350 -0.005 0.000 0.191 138 E C 2.170 178.809 176.600 0.065 0.000 0.985 138 E CA 0.649 57.069 56.400 0.033 0.000 0.801 138 E CB -0.048 29.694 29.700 0.069 0.000 0.750 138 E HN 0.100 nan 8.360 nan 0.000 0.452 139 L N 1.484 122.755 121.223 0.080 0.000 2.046 139 L HA -0.152 4.185 4.340 -0.005 0.000 0.208 139 L C 1.996 178.909 176.870 0.071 0.000 1.077 139 L CA 1.871 56.800 54.840 0.148 0.000 0.747 139 L CB -0.299 41.899 42.059 0.232 0.000 0.896 139 L HN -0.019 nan 8.230 nan 0.000 0.432 140 K N -0.321 120.017 120.400 -0.103 0.000 2.063 140 K HA -0.144 4.173 4.320 -0.005 0.000 0.208 140 K C 2.112 178.665 176.600 -0.078 0.000 1.048 140 K CA 1.432 57.576 56.287 -0.239 0.000 0.928 140 K CB -0.510 31.698 32.500 -0.486 0.000 0.713 140 K HN 0.490 nan 8.250 nan 0.000 0.442 141 A N 1.162 123.958 122.820 -0.041 0.000 1.883 141 A HA -0.148 4.169 4.320 -0.005 0.000 0.217 141 A C 2.425 180.040 177.584 0.053 0.000 1.186 141 A CA 1.695 53.732 52.037 -0.000 0.000 0.624 141 A CB -0.745 18.259 19.000 0.007 0.000 0.822 141 A HN 0.087 nan 8.150 nan 0.000 0.444 142 V N -0.245 119.735 119.914 0.110 0.000 2.358 142 V HA -0.294 3.823 4.120 -0.005 0.000 0.246 142 V C 2.615 178.865 176.094 0.260 0.000 1.047 142 V CA 2.123 64.549 62.300 0.210 0.000 1.035 142 V CB -0.768 31.208 31.823 0.255 0.000 0.658 142 V HN 0.558 nan 8.190 nan 0.000 0.452 143 M N -0.199 119.511 119.600 0.183 0.000 2.149 143 M HA -0.228 4.249 4.480 -0.005 0.000 0.261 143 M C 2.349 178.710 176.300 0.102 0.000 1.064 143 M CA 1.922 57.304 55.300 0.136 0.000 1.102 143 M CB -0.506 32.150 32.600 0.093 0.000 1.369 143 M HN 0.261 nan 8.290 nan 0.000 0.408 144 K N 0.952 121.390 120.400 0.062 0.000 2.057 144 K HA -0.226 4.091 4.320 -0.005 0.000 0.207 144 K C 2.029 178.631 176.600 0.004 0.000 1.049 144 K CA 1.551 57.854 56.287 0.027 0.000 0.931 144 K CB -0.116 32.386 32.500 0.002 0.000 0.714 144 K HN 0.191 nan 8.250 nan 0.000 0.440 145 K N -0.350 120.043 120.400 -0.011 0.000 2.103 145 K HA -0.174 4.143 4.320 -0.005 0.000 0.207 145 K C 0.980 177.408 176.600 -0.287 0.000 1.048 145 K CA 1.516 57.708 56.287 -0.157 0.000 0.930 145 K CB -0.060 32.315 32.500 -0.209 0.000 0.716 145 K HN 0.228 nan 8.250 nan 0.000 0.444 146 Y N 0.142 120.454 120.300 0.020 0.000 2.493 146 Y HA 0.149 4.696 4.550 -0.005 0.000 0.275 146 Y C -0.008 175.890 175.900 -0.005 0.000 1.183 146 Y CA -0.280 57.830 58.100 0.016 0.000 1.258 146 Y CB 0.701 39.183 38.460 0.037 0.000 1.108 146 Y HN -0.225 nan 8.280 nan 0.000 0.521 147 V N 0.901 120.858 119.914 0.072 0.000 5.820 147 V HA -0.309 3.808 4.120 -0.005 0.000 0.300 147 V C -0.514 175.599 176.094 0.031 0.000 0.585 147 V CA 0.362 62.687 62.300 0.041 0.000 0.629 147 V CB -2.205 29.635 31.823 0.028 0.000 0.291 147 V HN 0.235 nan 8.190 nan 0.000 0.887 148 L N 0.781 122.007 121.223 0.004 0.000 2.305 148 L HA 0.552 4.889 4.340 -0.005 0.000 0.284 148 L C 0.665 177.501 176.870 -0.056 0.000 1.013 148 L CA 0.005 54.783 54.840 -0.103 0.000 0.819 148 L CB 1.924 43.787 42.059 -0.326 0.000 1.227 148 L HN 0.351 nan 8.230 nan 0.000 0.417 149 S N 2.788 118.478 115.700 -0.017 0.000 2.516 149 S HA 0.157 4.624 4.470 -0.005 0.000 0.282 149 S C -0.461 174.200 174.600 0.101 0.000 1.286 149 S CA -0.303 57.934 58.200 0.061 0.000 1.066 149 S CB -0.030 63.213 63.200 0.072 0.000 0.884 149 S HN 0.308 nan 8.310 nan 0.000 0.491 150 F N 6.388 126.350 119.950 0.020 0.000 2.424 150 F HA 0.480 5.003 4.527 -0.005 0.000 0.356 150 F C -0.370 175.478 175.800 0.080 0.000 1.110 150 F CA -0.590 57.440 58.000 0.051 0.000 1.161 150 F CB 0.748 39.778 39.000 0.050 0.000 1.115 150 F HN 0.258 nan 8.300 nan 0.000 0.507 151 V N 8.969 128.574 119.914 -0.516 0.000 2.275 151 V HA 0.301 4.418 4.120 -0.005 0.000 0.272 151 V C -1.994 173.785 176.094 -0.526 0.000 1.028 151 V CA -1.610 60.496 62.300 -0.323 0.000 0.810 151 V CB 0.696 32.447 31.823 -0.120 0.000 1.043 151 V HN 0.629 nan 8.190 nan 0.000 0.453 152 P HA 0.296 nan 4.420 nan 0.000 0.274 152 P C -1.071 176.147 177.300 -0.137 0.000 1.237 152 P CA -0.385 62.584 63.100 -0.218 0.000 0.793 152 P CB 1.506 33.241 31.700 0.058 0.000 0.977 153 L N 1.494 122.625 121.223 -0.153 0.000 2.317 153 L HA 0.686 5.023 4.340 -0.005 0.000 0.281 153 L C 1.016 177.619 176.870 -0.446 0.000 1.024 153 L CA 0.120 54.836 54.840 -0.206 0.000 0.810 153 L CB 1.331 43.331 42.059 -0.098 0.000 1.240 153 L HN 0.548 nan 8.230 nan 0.000 0.427 154 G N 0.759 109.013 108.800 -0.909 0.000 2.644 154 G HA2 0.898 4.855 3.960 -0.005 0.000 0.307 154 G HA3 0.898 4.855 3.960 -0.005 0.000 0.307 154 G C -1.640 172.706 174.900 -0.923 0.000 1.250 154 G CA -0.239 43.991 45.100 -1.450 0.000 0.996 154 G HN 0.833 nan 8.290 nan 0.000 0.489 155 A N -0.426 122.091 122.820 -0.506 0.000 2.569 155 A HA 0.834 5.151 4.320 -0.005 0.000 0.290 155 A C -2.356 175.292 177.584 0.106 0.000 1.136 155 A CA -1.259 50.702 52.037 -0.127 0.000 0.710 155 A CB 1.414 20.341 19.000 -0.121 0.000 1.303 155 A HN 0.313 nan 8.150 nan 0.000 0.413 156 P HA -0.062 nan 4.420 nan 0.000 0.225 156 P C 1.057 178.399 177.300 0.070 0.000 1.148 156 P CA 2.045 65.210 63.100 0.108 0.000 0.779 156 P CB 0.143 31.889 31.700 0.075 0.000 0.780 157 T N -6.019 108.558 114.554 0.039 0.000 3.134 157 T HA 0.223 4.570 4.350 -0.005 0.000 0.260 157 T C 0.633 175.349 174.700 0.026 0.000 1.027 157 T CA -0.324 61.789 62.100 0.022 0.000 0.913 157 T CB -0.634 68.231 68.868 -0.004 0.000 1.046 157 T HN -0.190 nan 8.240 nan 0.000 0.553 158 S N 3.713 119.443 115.700 0.050 0.000 2.537 158 S HA 0.317 4.784 4.470 -0.005 0.000 0.286 158 S C 0.983 175.623 174.600 0.068 0.000 1.299 158 S CA -0.357 57.870 58.200 0.046 0.000 1.067 158 S CB 0.552 63.791 63.200 0.064 0.000 0.864 158 S HN 0.783 nan 8.310 nan 0.000 0.494 159 T N 1.648 116.228 114.554 0.043 0.000 2.813 159 T HA 0.251 4.598 4.350 -0.005 0.000 0.297 159 T C 1.280 176.016 174.700 0.060 0.000 1.036 159 T CA -0.584 61.540 62.100 0.041 0.000 1.044 159 T CB 0.483 69.365 68.868 0.023 0.000 0.993 159 T HN 0.587 nan 8.240 nan 0.000 0.535 160 R N 0.499 121.028 120.500 0.049 0.000 2.096 160 R HA -0.063 4.274 4.340 -0.005 0.000 0.235 160 R C 2.597 178.926 176.300 0.048 0.000 1.127 160 R CA 1.500 57.630 56.100 0.052 0.000 0.968 160 R CB -0.240 30.079 30.300 0.032 0.000 0.861 160 R HN 0.678 nan 8.270 nan 0.000 0.440 161 K N -0.006 120.415 120.400 0.035 0.000 2.097 161 K HA -0.150 4.167 4.320 -0.005 0.000 0.205 161 K C 2.160 178.783 176.600 0.038 0.000 1.050 161 K CA 1.047 57.351 56.287 0.029 0.000 0.938 161 K CB -0.072 32.438 32.500 0.017 0.000 0.718 161 K HN -0.093 nan 8.250 nan 0.000 0.442 162 R N 1.745 122.270 120.500 0.042 0.000 2.081 162 R HA -0.017 4.320 4.340 -0.005 0.000 0.235 162 R C 1.848 178.196 176.300 0.080 0.000 1.131 162 R CA 1.261 57.387 56.100 0.043 0.000 0.960 162 R CB -0.576 29.738 30.300 0.024 0.000 0.856 162 R HN 0.170 nan 8.270 nan 0.000 0.436 163 I N 0.440 121.083 120.570 0.122 0.000 2.208 163 I HA -0.304 3.864 4.170 -0.005 0.000 0.245 163 I C 2.381 178.590 176.117 0.154 0.000 1.097 163 I CA 1.633 63.059 61.300 0.209 0.000 1.363 163 I CB -0.314 37.828 38.000 0.236 0.000 1.051 163 I HN 0.254 nan 8.210 nan 0.000 0.413 164 K N 1.214 121.665 120.400 0.085 0.000 2.148 164 K HA -0.130 4.187 4.320 -0.005 0.000 0.204 164 K C 2.113 178.749 176.600 0.059 0.000 1.050 164 K CA 1.087 57.404 56.287 0.051 0.000 0.942 164 K CB 0.033 32.549 32.500 0.027 0.000 0.724 164 K HN 0.265 nan 8.250 nan 0.000 0.446 165 L N 0.625 121.886 121.223 0.063 0.000 2.156 165 L HA -0.115 4.222 4.340 -0.005 0.000 0.208 165 L C 2.228 179.154 176.870 0.094 0.000 1.095 165 L CA 0.759 55.636 54.840 0.060 0.000 0.770 165 L CB -0.231 41.854 42.059 0.044 0.000 0.914 165 L HN 0.201 nan 8.230 nan 0.000 0.439 166 I N -1.081 119.562 120.570 0.121 0.000 2.202 166 I HA -0.357 3.811 4.170 -0.005 0.000 0.242 166 I C 2.798 179.033 176.117 0.198 0.000 1.091 166 I CA 1.065 62.462 61.300 0.162 0.000 1.368 166 I CB -0.358 37.750 38.000 0.180 0.000 1.058 166 I HN 0.401 nan 8.210 nan 0.000 0.410 167 c N 1.860 120.570 118.600 0.183 0.000 2.413 167 c HA -0.199 4.368 4.570 -0.005 0.000 0.276 167 c C 2.835 176.986 174.090 0.102 0.000 1.236 167 c CA 1.797 58.207 56.329 0.135 0.000 1.735 167 c CB -1.165 41.362 42.510 0.028 0.000 2.031 167 c HN 0.622 nan 8.230 nan 0.000 0.474 168 E N 0.599 120.847 120.200 0.080 0.000 2.274 168 E HA -0.022 4.325 4.350 -0.005 0.000 0.194 168 E C 1.880 178.531 176.600 0.084 0.000 0.996 168 E CA 1.233 57.670 56.400 0.062 0.000 0.840 168 E CB -0.274 29.448 29.700 0.037 0.000 0.772 168 E HN 0.647 nan 8.360 nan 0.000 0.491 169 A N 1.439 124.339 122.820 0.132 0.000 2.081 169 A HA 0.389 4.706 4.320 -0.005 0.000 0.214 169 A C 1.505 179.289 177.584 0.333 0.000 1.158 169 A CA 0.433 52.585 52.037 0.192 0.000 0.724 169 A CB -0.029 19.130 19.000 0.265 0.000 0.826 169 A HN 0.332 nan 8.150 nan 0.000 0.463 170 A N 0.308 123.284 122.820 0.261 0.000 2.366 170 A HA 0.429 4.746 4.320 -0.005 0.000 0.272 170 A C 0.367 178.060 177.584 0.181 0.000 1.135 170 A CA -0.219 51.961 52.037 0.238 0.000 0.804 170 A CB 0.256 19.372 19.000 0.192 0.000 1.064 170 A HN 0.303 nan 8.150 nan 0.000 0.499 171 D N 1.273 121.782 120.400 0.183 0.000 2.162 171 D HA -0.035 4.602 4.640 -0.005 0.000 0.205 171 D C 1.074 177.440 176.300 0.109 0.000 0.964 171 D CA 1.638 55.717 54.000 0.132 0.000 0.847 171 D CB 0.410 41.288 40.800 0.131 0.000 0.988 171 D HN 0.834 nan 8.370 nan 0.000 0.480 172 E N -1.160 119.111 120.200 0.119 0.000 2.576 172 E HA 0.179 4.527 4.350 -0.005 0.000 0.214 172 E C 0.526 177.188 176.600 0.104 0.000 0.859 172 E CA 0.054 56.523 56.400 0.115 0.000 1.399 172 E CB 1.359 31.143 29.700 0.142 0.000 1.374 172 E HN 0.161 nan 8.360 nan 0.000 0.718 173 M N -0.534 119.137 119.600 0.118 0.000 2.773 173 M HA 0.538 5.015 4.480 -0.005 0.000 0.270 173 M C -1.240 175.136 176.300 0.127 0.000 1.238 173 M CA -0.891 54.467 55.300 0.096 0.000 0.832 173 M CB 2.210 34.908 32.600 0.163 0.000 1.672 173 M HN -0.113 nan 8.290 nan 0.000 0.480 174 T N -1.371 113.264 114.554 0.136 0.000 2.906 174 T HA 0.707 5.054 4.350 -0.005 0.000 0.295 174 T C -1.774 173.051 174.700 0.209 0.000 1.075 174 T CA -0.587 61.610 62.100 0.162 0.000 1.005 174 T CB 2.053 71.059 68.868 0.229 0.000 1.136 174 T HN 0.822 nan 8.240 nan 0.000 0.498 175 Y N 1.251 121.585 120.300 0.057 0.000 2.338 175 Y HA 0.699 5.246 4.550 -0.006 0.000 0.333 175 Y C -2.236 173.702 175.900 0.063 0.000 0.968 175 Y CA -2.132 56.009 58.100 0.069 0.000 1.123 175 Y CB 1.183 39.637 38.460 -0.011 0.000 1.165 175 Y HN 0.717 nan 8.280 nan 0.000 0.452 176 F N 5.292 124.763 119.950 -0.799 0.000 2.508 176 F HA 0.593 5.117 4.527 -0.004 0.000 0.325 176 F C -0.209 175.087 175.800 -0.840 0.000 1.090 176 F CA -1.146 56.461 58.000 -0.655 0.000 0.945 176 F CB 1.760 40.547 39.000 -0.354 0.000 1.156 176 F HN 0.402 nan 8.300 nan 0.000 0.463 177 V N 0.459 120.142 119.914 -0.385 0.000 2.686 177 V HA 0.388 4.505 4.120 -0.005 0.000 0.295 177 V C 0.702 176.818 176.094 0.036 0.000 1.057 177 V CA -0.059 62.135 62.300 -0.177 0.000 1.012 177 V CB 1.175 32.922 31.823 -0.126 0.000 1.006 177 V HN 0.897 nan 8.190 nan 0.000 0.477 178 S N 2.408 118.218 115.700 0.184 0.000 2.496 178 S HA 0.112 4.579 4.470 -0.005 0.000 0.224 178 S C 0.541 175.407 174.600 0.443 0.000 0.996 178 S CA 0.701 59.085 58.200 0.308 0.000 0.927 178 S CB 0.193 63.565 63.200 0.287 0.000 0.774 178 S HN 1.071 nan 8.310 nan 0.000 0.524 179 V N 2.147 122.213 119.914 0.254 0.000 2.919 179 V HA 0.498 4.615 4.120 -0.005 0.000 0.316 179 V C 1.211 177.279 176.094 -0.044 0.000 1.077 179 V CA -0.088 62.274 62.300 0.103 0.000 0.977 179 V CB 1.868 33.728 31.823 0.062 0.000 1.039 179 V HN 0.484 nan 8.190 nan 0.000 0.441 180 T N 1.529 116.047 114.554 -0.059 0.000 3.320 180 T HA 0.264 4.611 4.350 -0.005 0.000 0.258 180 T C 0.960 175.603 174.700 -0.095 0.000 1.176 180 T CA 0.623 62.684 62.100 -0.066 0.000 1.037 180 T CB -1.247 67.587 68.868 -0.056 0.000 0.958 180 T HN 2.073 nan 8.240 nan 0.000 0.545 192 E N 0.934 121.214 120.200 0.133 0.000 2.106 192 E HA -0.113 4.234 4.350 -0.005 0.000 0.192 192 E C 2.045 178.618 176.600 -0.045 0.000 0.984 192 E CA 2.070 58.464 56.400 -0.010 0.000 0.806 192 E CB -0.006 29.697 29.700 0.006 0.000 0.750 192 E HN 0.511 nan 8.360 nan 0.000 0.458 193 R N -0.387 120.126 120.500 0.022 0.000 2.066 193 R HA -0.077 4.260 4.340 -0.005 0.000 0.232 193 R C 2.278 178.571 176.300 -0.011 0.000 1.131 193 R CA 1.474 57.576 56.100 0.004 0.000 0.955 193 R CB -0.424 29.887 30.300 0.019 0.000 0.851 193 R HN 0.320 nan 8.270 nan 0.000 0.432 194 I N 1.289 121.881 120.570 0.038 0.000 2.439 194 I HA -0.156 4.011 4.170 -0.005 0.000 0.251 194 I C 2.030 178.019 176.117 -0.213 0.000 1.139 194 I CA 1.481 62.787 61.300 0.010 0.000 1.438 194 I CB -0.244 37.847 38.000 0.152 0.000 1.085 194 I HN 0.121 nan 8.210 nan 0.000 0.427 195 K N 0.355 120.462 120.400 -0.489 0.000 2.026 195 K HA -0.195 4.122 4.320 -0.005 0.000 0.208 195 K C 2.069 178.388 176.600 -0.469 0.000 1.048 195 K CA 1.226 56.911 56.287 -1.003 0.000 0.929 195 K CB -0.028 31.821 32.500 -1.085 0.000 0.713 195 K HN 0.094 nan 8.250 nan 0.000 0.439 196 K N 1.006 121.245 120.400 -0.269 0.000 2.097 196 K HA -0.161 4.157 4.320 -0.005 0.000 0.206 196 K C 2.051 178.586 176.600 -0.108 0.000 1.049 196 K CA 1.297 57.493 56.287 -0.151 0.000 0.933 196 K CB -0.141 32.303 32.500 -0.094 0.000 0.717 196 K HN 0.089 nan 8.250 nan 0.000 0.442 197 K N 1.023 121.363 120.400 -0.101 0.000 2.057 197 K HA -0.063 4.254 4.320 -0.005 0.000 0.206 197 K C 1.897 178.427 176.600 -0.115 0.000 1.050 197 K CA 0.851 57.105 56.287 -0.054 0.000 0.935 197 K CB -0.106 32.397 32.500 0.004 0.000 0.715 197 K HN -0.145 nan 8.250 nan 0.000 0.439 198 V N 1.664 121.453 119.914 -0.208 0.000 2.427 198 V HA -0.215 3.902 4.120 -0.005 0.000 0.248 198 V C 1.924 178.001 176.094 -0.028 0.000 1.051 198 V CA 2.020 64.193 62.300 -0.211 0.000 1.048 198 V CB -0.475 31.269 31.823 -0.132 0.000 0.666 198 V HN 0.404 nan 8.190 nan 0.000 0.456 199 E N -0.070 120.097 120.200 -0.055 0.000 2.077 199 E HA -0.251 4.096 4.350 -0.005 0.000 0.193 199 E C 2.205 178.806 176.600 0.001 0.000 0.989 199 E CA 1.389 57.776 56.400 -0.021 0.000 0.800 199 E CB -0.155 29.515 29.700 -0.051 0.000 0.746 199 E HN 0.681 nan 8.360 nan 0.000 0.452 200 E N 0.291 120.493 120.200 0.003 0.000 2.051 200 E HA -0.214 4.133 4.350 -0.005 0.000 0.192 200 E C 1.949 178.575 176.600 0.045 0.000 0.991 200 E CA 1.015 57.428 56.400 0.021 0.000 0.799 200 E CB -0.227 29.493 29.700 0.034 0.000 0.748 200 E HN 0.290 nan 8.360 nan 0.000 0.449 201 Y N 1.852 122.106 120.300 -0.077 0.000 2.151 201 Y HA -0.270 4.277 4.550 -0.004 0.000 0.284 201 Y C 2.153 178.019 175.900 -0.058 0.000 1.166 201 Y CA 1.593 59.649 58.100 -0.074 0.000 1.163 201 Y CB 0.074 38.406 38.460 -0.214 0.000 0.974 201 Y HN -0.116 nan 8.280 nan 0.000 0.511 202 R N 0.857 121.363 120.500 0.011 0.000 2.105 202 R HA -0.179 4.158 4.340 -0.005 0.000 0.239 202 R C 2.008 178.238 176.300 -0.116 0.000 1.135 202 R CA 1.843 57.903 56.100 -0.066 0.000 0.967 202 R CB -0.774 29.535 30.300 0.015 0.000 0.861 202 R HN 0.618 nan 8.270 nan 0.000 0.442 203 E N 0.237 120.390 120.200 -0.078 0.000 2.150 203 E HA -0.097 4.251 4.350 -0.005 0.000 0.193 203 E C 1.686 178.229 176.600 -0.094 0.000 0.985 203 E CA 0.857 57.217 56.400 -0.066 0.000 0.814 203 E CB 0.028 29.706 29.700 -0.037 0.000 0.752 203 E HN 0.267 nan 8.360 nan 0.000 0.466 204 L N -0.903 120.235 121.223 -0.141 0.000 2.638 204 L HA 0.230 4.567 4.340 -0.005 0.000 0.232 204 L C 0.447 177.176 176.870 -0.235 0.000 1.099 204 L CA -0.339 54.414 54.840 -0.145 0.000 0.883 204 L CB 1.218 43.222 42.059 -0.091 0.000 1.136 204 L HN 0.058 nan 8.230 nan 0.000 0.492 205 c N -0.527 117.823 118.600 -0.417 0.000 2.783 205 c HA 0.349 4.916 4.570 -0.005 0.000 0.312 205 c C 0.419 174.266 174.090 -0.404 0.000 1.182 205 c CA -0.583 55.444 56.329 -0.502 0.000 1.432 205 c CB 1.598 43.528 42.510 -0.967 0.000 1.933 205 c HN 0.261 nan 8.230 nan 0.000 0.473 206 D N 1.614 121.885 120.400 -0.214 0.000 2.379 206 D HA 0.076 4.713 4.640 -0.005 0.000 0.208 206 D C 0.194 176.453 176.300 -0.069 0.000 1.065 206 D CA 0.364 54.293 54.000 -0.118 0.000 0.848 206 D CB 0.460 41.217 40.800 -0.071 0.000 0.949 206 D HN 0.560 nan 8.370 nan 0.000 0.509 207 K N 2.714 123.085 120.400 -0.048 0.000 2.270 207 K HA 0.192 4.509 4.320 -0.005 0.000 0.276 207 K C -2.296 174.327 176.600 0.038 0.000 1.023 207 K CA -1.408 54.886 56.287 0.012 0.000 0.955 207 K CB 0.585 33.130 32.500 0.075 0.000 0.975 207 K HN -0.029 nan 8.250 nan 0.000 0.471 208 P HA -0.066 nan 4.420 nan 0.000 0.268 208 P C -0.695 176.482 177.300 -0.204 0.000 1.208 208 P CA -0.099 62.769 63.100 -0.386 0.000 0.777 208 P CB 0.763 31.715 31.700 -1.248 0.000 0.875 209 V N 3.628 123.439 119.914 -0.172 0.000 2.638 209 V HA 0.459 4.576 4.120 -0.005 0.000 0.306 209 V C -0.502 175.560 176.094 -0.054 0.000 1.052 209 V CA -0.854 61.361 62.300 -0.141 0.000 0.885 209 V CB 2.125 33.685 31.823 -0.439 0.000 0.999 209 V HN 0.452 nan 8.190 nan 0.000 0.424 210 V N 4.835 124.798 119.914 0.081 0.000 2.667 210 V HA 0.883 5.001 4.120 -0.005 0.000 0.308 210 V C -0.629 175.556 176.094 0.152 0.000 1.048 210 V CA -0.566 61.833 62.300 0.164 0.000 0.928 210 V CB 1.630 33.630 31.823 0.295 0.000 1.004 210 V HN 0.660 nan 8.190 nan 0.000 0.444 211 V N 3.373 123.346 119.914 0.099 0.000 2.540 211 V HA 0.920 5.037 4.120 -0.005 0.000 0.302 211 V C 0.739 176.946 176.094 0.187 0.000 1.035 211 V CA 0.518 62.852 62.300 0.056 0.000 0.873 211 V CB 1.335 33.155 31.823 -0.005 0.000 0.992 211 V HN 1.355 nan 8.190 nan 0.000 0.428 212 G N 2.124 111.090 108.800 0.276 0.000 3.042 212 G HA2 0.746 4.703 3.960 -0.005 0.000 0.278 212 G HA3 0.746 4.703 3.960 -0.005 0.000 0.278 212 G C -0.942 174.200 174.900 0.403 0.000 1.371 212 G CA -1.091 44.255 45.100 0.411 0.000 1.009 212 G HN 1.006 nan 8.290 nan 0.000 0.523 213 F N -0.983 119.088 119.950 0.202 0.000 2.144 213 F HA 0.142 4.667 4.527 -0.003 0.000 0.510 213 F C 0.945 176.818 175.800 0.121 0.000 1.277 213 F CA 1.288 59.387 58.000 0.165 0.000 1.638 213 F CB -0.466 38.636 39.000 0.170 0.000 2.620 213 F HN 2.227 nan 8.300 nan 0.000 0.724 214 G N 3.089 111.506 108.800 -0.639 0.000 2.137 214 G HA2 0.006 3.963 3.960 -0.005 0.000 0.237 214 G HA3 0.006 3.963 3.960 -0.005 0.000 0.237 214 G C -0.521 174.294 174.900 -0.142 0.000 1.002 214 G CA -0.163 44.669 45.100 -0.446 0.000 0.702 214 G HN 1.509 nan 8.290 nan 0.000 0.515 215 V N 0.973 120.874 119.914 -0.021 0.000 2.370 215 V HA 0.740 4.857 4.120 -0.005 0.000 0.283 215 V C 0.877 177.048 176.094 0.128 0.000 1.023 215 V CA 0.530 62.915 62.300 0.140 0.000 0.857 215 V CB 1.550 33.420 31.823 0.078 0.000 0.985 215 V HN 1.040 nan 8.190 nan 0.000 0.443 216 S N 2.582 118.384 115.700 0.169 0.000 2.702 216 S HA 0.354 4.821 4.470 -0.005 0.000 0.257 216 S C -0.114 174.342 174.600 -0.240 0.000 0.981 216 S CA -0.610 57.567 58.200 -0.038 0.000 1.414 216 S CB 0.140 63.342 63.200 0.003 0.000 1.239 216 S HN 0.591 nan 8.310 nan 0.000 0.676 217 K N 1.149 121.207 120.400 -0.569 0.000 2.435 217 K HA 0.478 4.795 4.320 -0.005 0.000 0.251 217 K C 0.254 176.643 176.600 -0.353 0.000 0.954 217 K CA -0.844 55.100 56.287 -0.571 0.000 0.820 217 K CB 2.106 34.080 32.500 -0.877 0.000 1.292 217 K HN -0.006 nan 8.250 nan 0.000 0.436 218 K N 1.251 121.535 120.400 -0.193 0.000 2.113 218 K HA -0.248 4.069 4.320 -0.005 0.000 0.208 218 K C 0.840 177.400 176.600 -0.065 0.000 1.047 218 K CA 1.968 58.196 56.287 -0.099 0.000 0.928 218 K CB 0.193 32.652 32.500 -0.069 0.000 0.716 218 K HN 0.480 nan 8.250 nan 0.000 0.446 219 E N -0.004 120.153 120.200 -0.072 0.000 2.118 219 E HA -0.167 4.180 4.350 -0.005 0.000 0.195 219 E C 1.720 178.390 176.600 0.116 0.000 0.992 219 E CA 1.634 58.049 56.400 0.025 0.000 0.804 219 E CB -0.267 29.470 29.700 0.061 0.000 0.741 219 E HN 0.588 nan 8.360 nan 0.000 0.458 220 H N -0.604 118.444 119.070 -0.037 0.000 2.321 220 H HA -0.019 4.535 4.556 -0.004 0.000 0.300 220 H C 2.010 177.293 175.328 -0.075 0.000 1.087 220 H CA 0.600 56.613 56.048 -0.058 0.000 1.319 220 H CB -0.008 29.717 29.762 -0.063 0.000 1.379 220 H HN 0.225 nan 8.280 nan 0.000 0.501 221 A N 1.463 124.319 122.820 0.060 0.000 1.877 221 A HA -0.241 4.076 4.320 -0.005 0.000 0.216 221 A C 2.285 179.848 177.584 -0.036 0.000 1.186 221 A CA 1.856 53.888 52.037 -0.008 0.000 0.620 221 A CB -0.508 18.481 19.000 -0.018 0.000 0.822 221 A HN 0.240 nan 8.150 nan 0.000 0.443 222 R N 0.347 120.838 120.500 -0.015 0.000 2.083 222 R HA -0.152 4.185 4.340 -0.005 0.000 0.237 222 R C 1.955 178.240 176.300 -0.025 0.000 1.137 222 R CA 2.277 58.367 56.100 -0.016 0.000 0.951 222 R CB -0.585 29.716 30.300 0.002 0.000 0.851 222 R HN 0.706 nan 8.270 nan 0.000 0.434 223 E N -0.227 119.970 120.200 -0.004 0.000 2.031 223 E HA -0.170 4.177 4.350 -0.005 0.000 0.193 223 E C 2.110 178.662 176.600 -0.079 0.000 0.994 223 E CA 1.716 58.123 56.400 0.013 0.000 0.800 223 E CB -0.216 29.511 29.700 0.044 0.000 0.752 223 E HN 0.384 nan 8.360 nan 0.000 0.447 224 I N 0.947 121.389 120.570 -0.213 0.000 2.252 224 I HA -0.134 4.033 4.170 -0.005 0.000 0.245 224 I C 2.522 178.179 176.117 -0.766 0.000 1.102 224 I CA 1.061 61.986 61.300 -0.625 0.000 1.385 224 I CB -0.485 37.284 38.000 -0.385 0.000 1.064 224 I HN 0.152 nan 8.210 nan 0.000 0.414 225 G N 0.482 109.074 108.800 -0.347 0.000 2.498 225 G HA2 -0.236 3.721 3.960 -0.005 0.000 0.219 225 G HA3 -0.236 3.721 3.960 -0.005 0.000 0.219 225 G C 1.752 176.539 174.900 -0.189 0.000 1.119 225 G CA 0.962 45.921 45.100 -0.234 0.000 0.766 225 G HN 0.518 nan 8.290 nan 0.000 0.552 226 S N 0.472 116.071 115.700 -0.169 0.000 2.453 226 S HA 0.018 4.485 4.470 -0.005 0.000 0.231 226 S C 1.768 176.405 174.600 0.062 0.000 1.005 226 S CA 1.270 59.461 58.200 -0.016 0.000 0.949 226 S CB -0.371 62.872 63.200 0.072 0.000 0.774 226 S HN 0.728 nan 8.310 nan 0.000 0.510 227 F N -0.062 119.880 119.950 -0.014 0.000 2.831 227 F HA 0.805 5.329 4.527 -0.006 0.000 0.334 227 F C 0.411 176.188 175.800 -0.038 0.000 1.071 227 F CA -0.930 57.055 58.000 -0.025 0.000 1.172 227 F CB -0.098 38.880 39.000 -0.036 0.000 1.054 227 F HN 0.307 nan 8.300 nan 0.000 0.572 228 A N 0.732 123.338 122.820 -0.356 0.000 2.288 228 A HA 0.494 4.811 4.320 -0.005 0.000 0.328 228 A C 0.360 177.886 177.584 -0.097 0.000 1.123 228 A CA -0.305 51.612 52.037 -0.200 0.000 0.861 228 A CB 0.469 19.274 19.000 -0.324 0.000 1.272 228 A HN 0.230 nan 8.150 nan 0.000 0.490 229 D N -0.162 120.217 120.400 -0.034 0.000 2.349 229 D HA 0.289 4.926 4.640 -0.005 0.000 0.215 229 D C 0.659 177.070 176.300 0.185 0.000 1.016 229 D CA 1.432 55.464 54.000 0.053 0.000 0.870 229 D CB 0.607 41.373 40.800 -0.057 0.000 0.917 229 D HN 0.756 nan 8.370 nan 0.000 0.524 230 G N 0.049 108.911 108.800 0.105 0.000 2.466 230 G HA2 0.426 4.383 3.960 -0.005 0.000 0.291 230 G HA3 0.426 4.383 3.960 -0.005 0.000 0.291 230 G C -1.458 173.476 174.900 0.056 0.000 1.460 230 G CA -0.503 44.673 45.100 0.127 0.000 0.791 230 G HN 0.040 nan 8.290 nan 0.000 0.505 231 V N -2.073 117.872 119.914 0.052 0.000 2.823 231 V HA 0.898 5.015 4.120 -0.005 0.000 0.312 231 V C -0.520 175.627 176.094 0.088 0.000 1.072 231 V CA -1.111 61.218 62.300 0.049 0.000 0.937 231 V CB 1.609 33.431 31.823 -0.001 0.000 1.013 231 V HN 0.847 nan 8.190 nan 0.000 0.430 232 V N 4.037 124.031 119.914 0.134 0.000 2.398 232 V HA 0.645 4.762 4.120 -0.005 0.000 0.286 232 V C -0.138 176.025 176.094 0.116 0.000 1.026 232 V CA -0.427 61.948 62.300 0.125 0.000 0.868 232 V CB 1.491 33.404 31.823 0.150 0.000 0.982 232 V HN 0.806 nan 8.190 nan 0.000 0.443 233 V N 3.817 123.785 119.914 0.090 0.000 2.540 233 V HA 0.828 4.945 4.120 -0.005 0.000 0.302 233 V C 0.681 176.836 176.094 0.102 0.000 1.035 233 V CA 0.450 62.795 62.300 0.076 0.000 0.873 233 V CB 1.286 33.127 31.823 0.031 0.000 0.992 233 V HN 0.962 nan 8.190 nan 0.000 0.428 234 G N 2.052 110.916 108.800 0.106 0.000 2.553 234 G HA2 0.029 3.986 3.960 -0.005 0.000 0.190 234 G HA3 0.029 3.986 3.960 -0.005 0.000 0.190 234 G C 1.483 176.358 174.900 -0.042 0.000 1.217 234 G CA 0.872 46.023 45.100 0.085 0.000 0.654 234 G HN 0.731 nan 8.290 nan 0.000 0.727 235 S N 1.815 117.513 115.700 -0.003 0.000 2.374 235 S HA -0.057 4.410 4.470 -0.005 0.000 0.227 235 S C 2.569 177.142 174.600 -0.045 0.000 1.037 235 S CA 2.119 60.296 58.200 -0.038 0.000 1.024 235 S CB -0.729 62.466 63.200 -0.007 0.000 0.861 235 S HN 0.921 nan 8.310 nan 0.000 0.456 236 A N 1.977 124.777 122.820 -0.033 0.000 1.933 236 A HA 0.106 4.423 4.320 -0.005 0.000 0.218 236 A C 2.359 179.914 177.584 -0.048 0.000 1.175 236 A CA 1.531 53.547 52.037 -0.035 0.000 0.628 236 A CB -0.791 18.190 19.000 -0.032 0.000 0.814 236 A HN 0.579 nan 8.150 nan 0.000 0.444 237 L N -0.869 120.315 121.223 -0.065 0.000 2.072 237 L HA -0.101 4.236 4.340 -0.005 0.000 0.205 237 L C 2.475 179.289 176.870 -0.094 0.000 1.079 237 L CA 0.838 55.624 54.840 -0.090 0.000 0.752 237 L CB -0.756 41.233 42.059 -0.116 0.000 0.906 237 L HN 0.206 nan 8.230 nan 0.000 0.436 238 V N 0.583 120.434 119.914 -0.105 0.000 2.332 238 V HA -0.330 3.787 4.120 -0.005 0.000 0.248 238 V C 2.651 178.784 176.094 0.065 0.000 1.055 238 V CA 2.059 64.326 62.300 -0.055 0.000 1.038 238 V CB -0.620 31.104 31.823 -0.165 0.000 0.651 238 V HN 0.473 nan 8.190 nan 0.000 0.450 239 K N 0.051 120.459 120.400 0.014 0.000 2.032 239 K HA -0.204 4.113 4.320 -0.005 0.000 0.209 239 K C 2.134 178.749 176.600 0.025 0.000 1.048 239 K CA 1.842 58.150 56.287 0.036 0.000 0.927 239 K CB -0.270 32.231 32.500 0.002 0.000 0.712 239 K HN 0.412 nan 8.250 nan 0.000 0.441 240 L N 0.411 121.626 121.223 -0.013 0.000 2.056 240 L HA -0.133 4.204 4.340 -0.005 0.000 0.207 240 L C 2.687 179.523 176.870 -0.056 0.000 1.078 240 L CA 1.136 55.955 54.840 -0.036 0.000 0.749 240 L CB -0.568 41.461 42.059 -0.050 0.000 0.901 240 L HN 0.330 nan 8.230 nan 0.000 0.433 241 A N 0.424 123.206 122.820 -0.063 0.000 1.972 241 A HA -0.133 4.184 4.320 -0.005 0.000 0.219 241 A C 2.395 179.857 177.584 -0.203 0.000 1.169 241 A CA 1.626 53.589 52.037 -0.122 0.000 0.635 241 A CB -1.195 17.732 19.000 -0.122 0.000 0.810 241 A HN 0.452 nan 8.150 nan 0.000 0.446 242 G N -1.023 107.709 108.800 -0.115 0.000 2.450 242 G HA2 -0.198 3.759 3.960 -0.005 0.000 0.220 242 G HA3 -0.198 3.759 3.960 -0.005 0.000 0.220 242 G C 1.383 176.180 174.900 -0.172 0.000 1.130 242 G CA 0.955 45.919 45.100 -0.228 0.000 0.760 242 G HN 0.655 nan 8.290 nan 0.000 0.557 243 Q N -0.532 119.209 119.800 -0.098 0.000 2.204 243 Q HA 0.222 4.559 4.340 -0.005 0.000 0.209 243 Q C 0.122 176.071 176.000 -0.086 0.000 0.861 243 Q CA -0.288 55.470 55.803 -0.076 0.000 0.971 243 Q CB 0.369 29.081 28.738 -0.042 0.000 1.095 243 Q HN 0.405 nan 8.270 nan 0.000 0.486 244 K N 0.565 120.895 120.400 -0.117 0.000 3.069 244 K HA -0.203 4.114 4.320 -0.005 0.000 0.267 244 K C -0.702 175.853 176.600 -0.074 0.000 1.082 244 K CA 0.726 56.951 56.287 -0.104 0.000 0.782 244 K CB -1.203 31.244 32.500 -0.090 0.000 1.230 244 K HN 0.173 nan 8.250 nan 0.000 0.488 245 K N 1.268 121.626 120.400 -0.069 0.000 2.502 245 K HA 0.133 4.450 4.320 -0.005 0.000 0.244 245 K C 1.310 177.877 176.600 -0.056 0.000 1.249 245 K CA -0.414 55.841 56.287 -0.053 0.000 1.193 245 K CB 0.242 32.715 32.500 -0.045 0.000 1.674 245 K HN 0.092 nan 8.250 nan 0.000 0.302 246 I N 0.910 121.446 120.570 -0.056 0.000 2.226 246 I HA -0.256 3.911 4.170 -0.005 0.000 0.245 246 I C 2.252 178.344 176.117 -0.042 0.000 1.100 246 I CA 1.588 62.855 61.300 -0.055 0.000 1.374 246 I CB -0.650 37.321 38.000 -0.047 0.000 1.057 246 I HN 0.583 nan 8.210 nan 0.000 0.413 247 E N 0.928 121.108 120.200 -0.034 0.000 2.072 247 E HA -0.226 4.121 4.350 -0.005 0.000 0.191 247 E C 1.630 178.213 176.600 -0.030 0.000 0.985 247 E CA 1.268 57.652 56.400 -0.026 0.000 0.801 247 E CB 0.140 29.828 29.700 -0.021 0.000 0.750 247 E HN 0.413 nan 8.360 nan 0.000 0.452 248 D N 0.573 120.953 120.400 -0.033 0.000 2.178 248 D HA -0.144 4.493 4.640 -0.005 0.000 0.202 248 D C 2.046 178.321 176.300 -0.041 0.000 0.974 248 D CA 0.482 54.462 54.000 -0.035 0.000 0.841 248 D CB -0.071 40.708 40.800 -0.034 0.000 0.953 248 D HN 0.210 nan 8.370 nan 0.000 0.478 249 L N 1.147 122.341 121.223 -0.049 0.000 2.027 249 L HA 0.003 4.340 4.340 -0.005 0.000 0.206 249 L C 2.245 179.082 176.870 -0.054 0.000 1.074 249 L CA 2.068 56.872 54.840 -0.060 0.000 0.745 249 L CB -0.961 41.052 42.059 -0.078 0.000 0.898 249 L HN 0.007 nan 8.230 nan 0.000 0.433 250 G N -0.769 108.004 108.800 -0.045 0.000 2.422 250 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.218 250 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.218 250 G C 1.420 176.302 174.900 -0.030 0.000 1.146 250 G CA 0.791 45.870 45.100 -0.035 0.000 0.769 250 G HN 0.458 nan 8.290 nan 0.000 0.547 251 N N 0.245 118.928 118.700 -0.030 0.000 2.120 251 N HA -0.076 4.661 4.740 -0.005 0.000 0.188 251 N C 2.032 177.522 175.510 -0.033 0.000 1.024 251 N CA 0.821 53.854 53.050 -0.027 0.000 0.852 251 N CB -0.430 38.041 38.487 -0.026 0.000 1.003 251 N HN 0.290 nan 8.380 nan 0.000 0.424 252 L N 0.895 122.094 121.223 -0.040 0.000 2.056 252 L HA -0.037 4.301 4.340 -0.005 0.000 0.207 252 L C 1.975 178.818 176.870 -0.045 0.000 1.078 252 L CA 1.227 56.039 54.840 -0.046 0.000 0.749 252 L CB -0.552 41.476 42.059 -0.051 0.000 0.901 252 L HN -0.111 nan 8.230 nan 0.000 0.433 253 V N -0.112 119.777 119.914 -0.043 0.000 2.407 253 V HA -0.295 3.823 4.120 -0.005 0.000 0.248 253 V C 2.647 178.722 176.094 -0.031 0.000 1.055 253 V CA 2.040 64.316 62.300 -0.039 0.000 1.049 253 V CB -0.691 31.106 31.823 -0.044 0.000 0.662 253 V HN 0.531 nan 8.190 nan 0.000 0.455 254 K N 0.218 120.602 120.400 -0.027 0.000 2.057 254 K HA -0.257 4.060 4.320 -0.005 0.000 0.207 254 K C 2.211 178.798 176.600 -0.022 0.000 1.049 254 K CA 2.023 58.298 56.287 -0.020 0.000 0.931 254 K CB -0.103 32.388 32.500 -0.016 0.000 0.714 254 K HN 0.590 nan 8.250 nan 0.000 0.440 255 E N 0.529 120.712 120.200 -0.029 0.000 2.072 255 E HA -0.169 4.178 4.350 -0.005 0.000 0.191 255 E C 2.033 178.611 176.600 -0.036 0.000 0.985 255 E CA 0.956 57.336 56.400 -0.033 0.000 0.801 255 E CB -0.046 29.629 29.700 -0.041 0.000 0.750 255 E HN 0.308 nan 8.360 nan 0.000 0.452 256 L N 0.590 121.789 121.223 -0.040 0.000 2.046 256 L HA -0.182 4.156 4.340 -0.005 0.000 0.208 256 L C 2.665 179.519 176.870 -0.027 0.000 1.077 256 L CA 1.294 56.111 54.840 -0.038 0.000 0.747 256 L CB -0.424 41.614 42.059 -0.036 0.000 0.896 256 L HN 0.082 nan 8.230 nan 0.000 0.432 257 K N 0.612 120.999 120.400 -0.022 0.000 2.209 257 K HA -0.179 4.138 4.320 -0.005 0.000 0.204 257 K C 1.843 178.435 176.600 -0.013 0.000 1.048 257 K CA 1.295 57.572 56.287 -0.016 0.000 0.940 257 K CB -0.060 32.431 32.500 -0.014 0.000 0.729 257 K HN 0.282 nan 8.250 nan 0.000 0.451 258 E N -1.241 118.950 120.200 -0.016 0.000 2.106 258 E HA -0.088 4.259 4.350 -0.005 0.000 0.192 258 E C 1.516 178.109 176.600 -0.012 0.000 0.984 258 E CA 1.095 57.487 56.400 -0.012 0.000 0.806 258 E CB -0.166 29.525 29.700 -0.015 0.000 0.750 258 E HN 0.487 nan 8.360 nan 0.000 0.458 259 G N 0.081 108.871 108.800 -0.017 0.000 2.956 259 G HA2 -0.043 3.914 3.960 -0.005 0.000 0.207 259 G HA3 -0.043 3.914 3.960 -0.005 0.000 0.207 259 G C 1.021 175.912 174.900 -0.015 0.000 1.162 259 G CA -0.005 45.086 45.100 -0.015 0.000 0.796 259 G HN 0.097 nan 8.290 nan 0.000 0.527 260 L N -0.285 120.931 121.223 -0.012 0.000 2.857 260 L HA 0.388 4.725 4.340 -0.005 0.000 0.249 260 L C 0.668 177.538 176.870 -0.000 0.000 1.172 260 L CA -0.216 54.619 54.840 -0.009 0.000 0.980 260 L CB 0.332 42.386 42.059 -0.008 0.000 1.299 260 L HN 0.022 nan 8.230 nan 0.000 0.535 261 R N 0.338 120.838 120.500 0.000 0.000 2.589 261 R HA 0.628 4.965 4.340 -0.005 0.000 0.293 261 R C -0.552 175.752 176.300 0.007 0.000 0.963 261 R CA -0.459 55.644 56.100 0.005 0.000 0.905 261 R CB 2.214 32.517 30.300 0.004 0.000 1.144 261 R HN 0.050 nan 8.270 nan 0.000 0.459 262 E N 0.000 120.206 120.200 0.011 0.000 2.725 262 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 262 E CA 0.000 56.407 56.400 0.012 0.000 0.976 262 E CB 0.000 29.709 29.700 0.015 0.000 0.812 262 E HN 0.000 nan 8.360 nan 0.000 0.440