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 2ivx_1_B DATA FIRST_RESID 9 DATA SEQUENCE SRWFFTREQL ENTPSRRCGV EADKELSCRQ QAANLIQEMG QRLNVSQLTI DATA SEQUENCE NTAIVYMHRF YMHHSFTKFN KNIISSTALF LAAKVEEQAR KLEHVIKVAH DATA SEQUENCE ACLHPLEPLL DTKCDAYLQQ TRELVILETI MLQTLGFEIT IEHPHTDVVK DATA SEQUENCE CTQLVRASKD LAQTSYFMAT NSLHLTTFCL QYKPTVIACV CIHLACKWSN DATA SEQUENCE WEIPVSTDGK HWWEYVDPTV TLELLDELTH EFLQILEKTP NRLKKIRNWR DATA SEQUENCE ANQAA 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.507 174.600 -0.154 0.000 1.055 9 S CA 0.000 58.251 58.200 0.085 0.000 1.107 9 S CB 0.000 63.241 63.200 0.069 0.000 0.593 10 R N 0.252 120.539 120.500 -0.354 0.000 2.328 10 R HA 0.066 4.414 4.340 0.013 0.000 0.207 10 R C 0.769 176.429 176.300 -1.067 0.000 1.056 10 R CA 1.159 56.861 56.100 -0.664 0.000 1.016 10 R CB -0.522 29.354 30.300 -0.706 0.000 0.872 10 R HN 0.537 nan 8.270 nan 0.000 0.471 11 W N 0.090 121.071 121.300 -0.531 0.000 3.239 11 W HA 0.352 5.020 4.660 0.012 0.000 0.368 11 W C -0.647 175.299 176.519 -0.954 0.000 1.154 11 W CA -0.998 55.958 57.345 -0.649 0.000 1.860 11 W CB 0.436 29.640 29.460 -0.426 0.000 1.094 11 W HN -0.135 nan 8.180 nan 0.000 0.643 12 F N 0.344 120.049 119.950 -0.409 0.000 2.467 12 F HA 0.478 5.012 4.527 0.013 0.000 0.336 12 F C -0.336 175.159 175.800 -0.508 0.000 1.123 12 F CA -1.513 56.321 58.000 -0.276 0.000 0.964 12 F CB 0.515 39.430 39.000 -0.141 0.000 1.136 12 F HN -0.363 nan 8.300 nan 0.000 0.447 13 F N 0.176 120.188 119.950 0.103 0.000 2.538 13 F HA 0.594 5.128 4.527 0.012 0.000 0.325 13 F C 0.603 176.390 175.800 -0.022 0.000 1.066 13 F CA -1.021 56.985 58.000 0.010 0.000 0.946 13 F CB 1.801 40.796 39.000 -0.010 0.000 1.199 13 F HN 0.449 nan 8.300 nan 0.000 0.473 14 T N -1.895 112.744 114.554 0.143 0.000 2.816 14 T HA 0.417 4.775 4.350 0.013 0.000 0.282 14 T C 1.400 176.137 174.700 0.061 0.000 0.993 14 T CA -0.121 62.014 62.100 0.058 0.000 0.994 14 T CB 1.010 69.897 68.868 0.033 0.000 1.025 14 T HN 0.815 nan 8.240 nan 0.000 0.529 15 R N 0.301 120.820 120.500 0.032 0.000 2.103 15 R HA -0.095 4.252 4.340 0.013 0.000 0.242 15 R C 2.543 178.860 176.300 0.028 0.000 1.142 15 R CA 2.471 58.591 56.100 0.033 0.000 0.960 15 R CB -1.919 28.400 30.300 0.031 0.000 0.858 15 R HN 0.832 nan 8.270 nan 0.000 0.439 16 E N 0.548 120.763 120.200 0.025 0.000 2.085 16 E HA -0.246 4.112 4.350 0.013 0.000 0.194 16 E C 2.304 178.913 176.600 0.015 0.000 0.994 16 E CA 1.839 58.249 56.400 0.017 0.000 0.801 16 E CB -0.359 29.349 29.700 0.013 0.000 0.743 16 E HN 0.868 nan 8.360 nan 0.000 0.453 17 Q N -0.634 119.187 119.800 0.036 0.000 2.167 17 Q HA 0.030 4.378 4.340 0.013 0.000 0.202 17 Q C 2.549 178.529 176.000 -0.033 0.000 0.970 17 Q CA 1.548 57.369 55.803 0.030 0.000 0.855 17 Q CB -0.171 28.655 28.738 0.147 0.000 0.911 17 Q HN 0.430 nan 8.270 nan 0.000 0.438 18 L N 0.150 121.368 121.223 -0.010 0.000 2.217 18 L HA -0.133 4.214 4.340 0.013 0.000 0.211 18 L C 2.280 179.134 176.870 -0.025 0.000 1.107 18 L CA 0.647 55.463 54.840 -0.040 0.000 0.783 18 L CB -0.089 41.971 42.059 0.001 0.000 0.919 18 L HN 0.191 nan 8.230 nan 0.000 0.442 19 E N 0.776 120.971 120.200 -0.009 0.000 2.042 19 E HA -0.157 4.201 4.350 0.013 0.000 0.189 19 E C 1.222 177.815 176.600 -0.011 0.000 0.974 19 E CA 0.712 57.109 56.400 -0.005 0.000 0.806 19 E CB -0.036 29.666 29.700 0.003 0.000 0.769 19 E HN 0.128 nan 8.360 nan 0.000 0.451 20 N N 1.354 120.044 118.700 -0.017 0.000 3.178 20 N HA 0.017 4.764 4.740 0.013 0.000 0.300 20 N C -1.176 174.309 175.510 -0.042 0.000 1.242 20 N CA 0.245 53.282 53.050 -0.021 0.000 1.192 20 N CB -0.491 37.986 38.487 -0.016 0.000 1.463 20 N HN 0.238 nan 8.380 nan 0.000 0.539 21 T N -1.461 113.070 114.554 -0.039 0.000 2.881 21 T HA 0.382 4.739 4.350 0.013 0.000 0.278 21 T C -1.566 173.114 174.700 -0.034 0.000 0.982 21 T CA -1.641 60.422 62.100 -0.061 0.000 0.989 21 T CB 1.411 70.260 68.868 -0.031 0.000 1.058 21 T HN -0.034 nan 8.240 nan 0.000 0.529 22 P HA -0.079 nan 4.420 nan 0.000 0.216 22 P C 1.755 179.087 177.300 0.054 0.000 1.153 22 P CA 1.066 64.160 63.100 -0.011 0.000 0.858 22 P CB -0.115 31.562 31.700 -0.038 0.000 0.789 23 S N -0.711 115.046 115.700 0.095 0.000 2.368 23 S HA -0.172 4.306 4.470 0.013 0.000 0.225 23 S C 2.035 176.689 174.600 0.090 0.000 1.030 23 S CA 1.242 59.529 58.200 0.145 0.000 0.999 23 S CB -0.657 62.696 63.200 0.254 0.000 0.844 23 S HN 0.037 nan 8.310 nan 0.000 0.459 24 R N 1.675 122.210 120.500 0.057 0.000 2.091 24 R HA 0.047 4.395 4.340 0.013 0.000 0.238 24 R C 2.151 178.468 176.300 0.029 0.000 1.136 24 R CA 1.407 57.527 56.100 0.033 0.000 0.959 24 R CB -0.248 30.061 30.300 0.016 0.000 0.856 24 R HN 0.287 nan 8.270 nan 0.000 0.437 25 R N -1.363 119.153 120.500 0.026 0.000 2.285 25 R HA -0.013 4.334 4.340 0.013 0.000 0.213 25 R C 1.059 177.377 176.300 0.031 0.000 1.068 25 R CA 0.959 57.072 56.100 0.021 0.000 1.004 25 R CB -0.045 30.262 30.300 0.012 0.000 0.873 25 R HN 0.264 nan 8.270 nan 0.000 0.467 26 C N -0.244 119.084 119.300 0.047 0.000 2.780 26 C HA 0.324 4.792 4.460 0.013 0.000 0.287 26 C C 1.423 176.440 174.990 0.046 0.000 1.288 26 C CA 0.157 59.206 59.018 0.052 0.000 1.713 26 C CB -0.275 27.511 27.740 0.077 0.000 1.955 26 C HN 0.764 nan 8.230 nan 0.000 0.613 27 G N 0.584 109.406 108.800 0.037 0.000 2.175 27 G HA2 -0.212 3.756 3.960 0.013 0.000 0.244 27 G HA3 -0.212 3.756 3.960 0.013 0.000 0.244 27 G C 0.051 174.966 174.900 0.026 0.000 0.982 27 G CA 0.189 45.305 45.100 0.027 0.000 0.641 27 G HN 0.382 nan 8.290 nan 0.000 0.527 28 V N 2.368 122.304 119.914 0.038 0.000 2.470 28 V HA 0.298 4.426 4.120 0.013 0.000 0.276 28 V C 0.960 177.061 176.094 0.012 0.000 1.040 28 V CA -0.591 61.725 62.300 0.028 0.000 1.008 28 V CB 1.225 33.082 31.823 0.056 0.000 0.990 28 V HN 0.344 nan 8.190 nan 0.000 0.477 29 E N 3.046 123.243 120.200 -0.006 0.000 2.422 29 E HA 0.134 4.491 4.350 0.013 0.000 0.260 29 E C 1.266 177.856 176.600 -0.018 0.000 1.108 29 E CA 0.444 56.838 56.400 -0.011 0.000 0.943 29 E CB 0.945 30.635 29.700 -0.017 0.000 0.961 29 E HN 0.711 nan 8.360 nan 0.000 0.443 30 A N 2.853 125.665 122.820 -0.013 0.000 1.877 30 A HA -0.208 4.120 4.320 0.013 0.000 0.216 30 A C 1.552 179.116 177.584 -0.033 0.000 1.186 30 A CA 1.691 53.719 52.037 -0.015 0.000 0.620 30 A CB -0.225 18.770 19.000 -0.008 0.000 0.822 30 A HN 0.489 nan 8.150 nan 0.000 0.443 31 D N -0.697 119.681 120.400 -0.036 0.000 2.178 31 D HA -0.104 4.544 4.640 0.013 0.000 0.202 31 D C 1.916 178.172 176.300 -0.074 0.000 0.974 31 D CA 1.421 55.392 54.000 -0.048 0.000 0.841 31 D CB -0.105 40.672 40.800 -0.038 0.000 0.953 31 D HN 0.373 nan 8.370 nan 0.000 0.478 32 K N 1.320 121.673 120.400 -0.078 0.000 2.057 32 K HA -0.107 4.221 4.320 0.013 0.000 0.206 32 K C 1.847 178.332 176.600 -0.192 0.000 1.050 32 K CA 1.144 57.362 56.287 -0.115 0.000 0.935 32 K CB -0.190 32.257 32.500 -0.088 0.000 0.715 32 K HN 0.100 nan 8.250 nan 0.000 0.439 33 E N -0.303 119.802 120.200 -0.158 0.000 2.077 33 E HA -0.192 4.166 4.350 0.013 0.000 0.193 33 E C 1.847 178.298 176.600 -0.247 0.000 0.989 33 E CA 1.127 57.395 56.400 -0.220 0.000 0.800 33 E CB -0.155 29.530 29.700 -0.025 0.000 0.746 33 E HN 0.233 nan 8.360 nan 0.000 0.452 34 L N 0.677 121.821 121.223 -0.133 0.000 2.017 34 L HA -0.160 4.188 4.340 0.013 0.000 0.208 34 L C 2.432 179.216 176.870 -0.144 0.000 1.073 34 L CA 2.249 57.030 54.840 -0.098 0.000 0.745 34 L CB -1.003 41.018 42.059 -0.063 0.000 0.894 34 L HN 0.087 nan 8.230 nan 0.000 0.432 35 S N -1.547 114.053 115.700 -0.166 0.000 2.370 35 S HA -0.245 4.233 4.470 0.013 0.000 0.226 35 S C 2.203 176.651 174.600 -0.254 0.000 1.033 35 S CA 1.608 59.707 58.200 -0.168 0.000 1.011 35 S CB -0.758 62.355 63.200 -0.144 0.000 0.852 35 S HN 0.693 nan 8.310 nan 0.000 0.457 36 C N 1.444 120.480 119.300 -0.441 0.000 2.413 36 C HA -0.015 4.452 4.460 0.013 0.000 0.276 36 C C 2.824 177.484 174.990 -0.551 0.000 1.236 36 C CA 0.950 59.546 59.018 -0.704 0.000 1.735 36 C CB -1.485 25.336 27.740 -1.531 0.000 2.031 36 C HN 0.628 nan 8.230 nan 0.000 0.474 37 R N 0.336 120.576 120.500 -0.434 0.000 2.083 37 R HA -0.184 4.163 4.340 0.013 0.000 0.237 37 R C 2.339 178.567 176.300 -0.120 0.000 1.137 37 R CA 1.609 57.635 56.100 -0.124 0.000 0.951 37 R CB -0.397 29.943 30.300 0.068 0.000 0.851 37 R HN 0.688 nan 8.270 nan 0.000 0.434 38 Q N 0.318 120.057 119.800 -0.100 0.000 2.084 38 Q HA -0.199 4.149 4.340 0.013 0.000 0.202 38 Q C 2.189 178.141 176.000 -0.079 0.000 0.978 38 Q CA 1.389 57.155 55.803 -0.062 0.000 0.844 38 Q CB -0.028 28.686 28.738 -0.039 0.000 0.898 38 Q HN 0.457 nan 8.270 nan 0.000 0.426 39 Q N 0.079 119.815 119.800 -0.106 0.000 2.084 39 Q HA -0.148 4.200 4.340 0.013 0.000 0.202 39 Q C 2.147 178.099 176.000 -0.081 0.000 0.978 39 Q CA 1.276 57.026 55.803 -0.088 0.000 0.844 39 Q CB -0.188 28.485 28.738 -0.108 0.000 0.898 39 Q HN 0.381 nan 8.270 nan 0.000 0.426 40 A N 1.130 123.898 122.820 -0.088 0.000 1.877 40 A HA -0.128 4.200 4.320 0.013 0.000 0.216 40 A C 2.311 179.825 177.584 -0.117 0.000 1.186 40 A CA 1.609 53.613 52.037 -0.054 0.000 0.620 40 A CB -0.845 18.166 19.000 0.019 0.000 0.822 40 A HN 0.400 nan 8.150 nan 0.000 0.443 41 A N 0.199 122.901 122.820 -0.196 0.000 1.902 41 A HA -0.242 4.086 4.320 0.013 0.000 0.217 41 A C 1.959 179.315 177.584 -0.381 0.000 1.181 41 A CA 2.184 54.005 52.037 -0.360 0.000 0.623 41 A CB -0.841 17.880 19.000 -0.465 0.000 0.818 41 A HN 0.653 nan 8.150 nan 0.000 0.443 42 N N -0.563 118.029 118.700 -0.180 0.000 2.166 42 N HA -0.151 4.597 4.740 0.013 0.000 0.186 42 N C 1.558 177.056 175.510 -0.018 0.000 1.019 42 N CA 1.528 54.570 53.050 -0.013 0.000 0.856 42 N CB -0.275 38.237 38.487 0.041 0.000 0.993 42 N HN 0.340 nan 8.380 nan 0.000 0.426 43 L N 0.520 121.714 121.223 -0.049 0.000 2.027 43 L HA 0.061 4.409 4.340 0.013 0.000 0.206 43 L C 1.860 178.708 176.870 -0.036 0.000 1.074 43 L CA 1.455 56.274 54.840 -0.035 0.000 0.745 43 L CB -0.660 41.378 42.059 -0.035 0.000 0.898 43 L HN 0.286 nan 8.230 nan 0.000 0.433 44 I N -0.641 119.890 120.570 -0.065 0.000 2.208 44 I HA -0.332 3.845 4.170 0.013 0.000 0.245 44 I C 2.570 178.659 176.117 -0.046 0.000 1.097 44 I CA 1.536 62.797 61.300 -0.066 0.000 1.363 44 I CB -0.312 37.625 38.000 -0.104 0.000 1.051 44 I HN 0.419 nan 8.210 nan 0.000 0.413 45 Q N 1.001 120.779 119.800 -0.036 0.000 2.050 45 Q HA -0.230 4.117 4.340 0.013 0.000 0.202 45 Q C 2.092 178.122 176.000 0.051 0.000 0.980 45 Q CA 1.726 57.561 55.803 0.054 0.000 0.840 45 Q CB -0.070 28.800 28.738 0.220 0.000 0.898 45 Q HN 0.349 nan 8.270 nan 0.000 0.424 46 E N -0.218 120.007 120.200 0.041 0.000 2.051 46 E HA -0.174 4.183 4.350 0.013 0.000 0.192 46 E C 2.077 178.686 176.600 0.015 0.000 0.991 46 E CA 1.424 57.843 56.400 0.032 0.000 0.799 46 E CB -0.324 29.390 29.700 0.023 0.000 0.748 46 E HN 0.517 nan 8.360 nan 0.000 0.449 47 M N 0.034 119.634 119.600 0.001 0.000 2.080 47 M HA -0.117 4.371 4.480 0.013 0.000 0.260 47 M C 2.424 178.710 176.300 -0.023 0.000 1.068 47 M CA 1.858 57.151 55.300 -0.011 0.000 1.109 47 M CB -0.732 31.858 32.600 -0.016 0.000 1.342 47 M HN 0.155 nan 8.290 nan 0.000 0.405 48 G N -0.302 108.487 108.800 -0.018 0.000 2.446 48 G HA2 -0.250 3.718 3.960 0.013 0.000 0.217 48 G HA3 -0.250 3.718 3.960 0.013 0.000 0.217 48 G C 1.362 176.258 174.900 -0.007 0.000 1.168 48 G CA 0.766 45.854 45.100 -0.021 0.000 0.771 48 G HN 0.496 nan 8.290 nan 0.000 0.551 49 Q N -0.165 119.643 119.800 0.013 0.000 2.077 49 Q HA -0.112 4.236 4.340 0.013 0.000 0.206 49 Q C 2.833 178.847 176.000 0.023 0.000 0.989 49 Q CA 1.414 57.232 55.803 0.025 0.000 0.853 49 Q CB -0.184 28.577 28.738 0.038 0.000 0.907 49 Q HN 0.410 nan 8.270 nan 0.000 0.418 50 R N 0.155 120.665 120.500 0.018 0.000 2.120 50 R HA -0.088 4.259 4.340 0.013 0.000 0.234 50 R C 2.000 178.311 176.300 0.019 0.000 1.123 50 R CA 0.912 57.030 56.100 0.029 0.000 0.975 50 R CB -0.172 30.146 30.300 0.031 0.000 0.866 50 R HN 0.242 nan 8.270 nan 0.000 0.446 51 L N 0.269 121.461 121.223 -0.051 0.000 2.554 51 L HA 0.044 4.391 4.340 0.013 0.000 0.226 51 L C 0.229 177.094 176.870 -0.008 0.000 1.137 51 L CA -0.020 54.739 54.840 -0.135 0.000 0.863 51 L CB -0.259 41.669 42.059 -0.218 0.000 0.985 51 L HN 0.267 nan 8.230 nan 0.000 0.451 52 N N -0.055 118.656 118.700 0.019 0.000 2.754 52 N HA -0.161 4.587 4.740 0.013 0.000 0.248 52 N C -0.275 175.249 175.510 0.023 0.000 1.093 52 N CA 0.790 53.860 53.050 0.034 0.000 0.699 52 N CB -1.081 37.440 38.487 0.058 0.000 1.016 52 N HN 0.236 nan 8.380 nan 0.000 0.552 53 V N -2.144 117.774 119.914 0.006 0.000 2.863 53 V HA 0.771 4.898 4.120 0.013 0.000 0.307 53 V C 1.096 177.191 176.094 0.001 0.000 1.061 53 V CA -0.310 61.990 62.300 -0.000 0.000 1.024 53 V CB 1.573 33.386 31.823 -0.016 0.000 1.049 53 V HN 0.426 nan 8.190 nan 0.000 0.471 54 S N 1.204 116.903 115.700 -0.001 0.000 2.584 54 S HA 0.098 4.576 4.470 0.013 0.000 0.270 54 S C 0.887 175.480 174.600 -0.013 0.000 1.346 54 S CA 0.556 58.757 58.200 0.002 0.000 1.018 54 S CB 0.991 64.195 63.200 0.005 0.000 0.899 54 S HN 0.958 nan 8.310 nan 0.000 0.542 55 Q N 0.503 120.306 119.800 0.005 0.000 2.135 55 Q HA -0.116 4.232 4.340 0.013 0.000 0.204 55 Q C 1.761 177.681 176.000 -0.133 0.000 0.981 55 Q CA 1.807 57.598 55.803 -0.019 0.000 0.856 55 Q CB -0.747 28.035 28.738 0.073 0.000 0.902 55 Q HN 0.814 nan 8.270 nan 0.000 0.425 56 L N -0.140 121.015 121.223 -0.113 0.000 1.990 56 L HA -0.207 4.141 4.340 0.013 0.000 0.213 56 L C 1.961 178.732 176.870 -0.166 0.000 1.072 56 L CA 2.701 57.444 54.840 -0.161 0.000 0.755 56 L CB -1.350 40.691 42.059 -0.031 0.000 0.889 56 L HN 0.239 nan 8.230 nan 0.000 0.432 57 T N 0.194 114.689 114.554 -0.098 0.000 2.720 57 T HA -0.164 4.193 4.350 0.013 0.000 0.268 57 T C 1.985 176.601 174.700 -0.140 0.000 1.037 57 T CA 2.103 64.145 62.100 -0.098 0.000 1.144 57 T CB -0.398 68.435 68.868 -0.058 0.000 0.864 57 T HN 0.387 nan 8.240 nan 0.000 0.444 58 I N 1.442 121.935 120.570 -0.128 0.000 2.163 58 I HA -0.222 3.956 4.170 0.013 0.000 0.243 58 I C 2.307 178.309 176.117 -0.192 0.000 1.085 58 I CA 1.410 62.635 61.300 -0.125 0.000 1.347 58 I CB -0.527 37.433 38.000 -0.067 0.000 1.044 58 I HN 0.347 nan 8.210 nan 0.000 0.408 59 N N -0.093 118.424 118.700 -0.305 0.000 2.069 59 N HA -0.177 4.570 4.740 0.013 0.000 0.191 59 N C 1.720 177.048 175.510 -0.304 0.000 1.031 59 N CA 1.855 54.624 53.050 -0.469 0.000 0.852 59 N CB -0.216 37.614 38.487 -1.096 0.000 1.018 59 N HN 0.295 nan 8.380 nan 0.000 0.423 60 T N 0.830 115.238 114.554 -0.243 0.000 2.684 60 T HA -0.174 4.184 4.350 0.013 0.000 0.267 60 T C 2.088 176.435 174.700 -0.589 0.000 1.036 60 T CA 1.368 63.329 62.100 -0.232 0.000 1.148 60 T CB -0.424 68.289 68.868 -0.257 0.000 0.863 60 T HN 0.361 nan 8.240 nan 0.000 0.436 61 A N 1.004 123.565 122.820 -0.432 0.000 1.908 61 A HA -0.076 4.252 4.320 0.013 0.000 0.218 61 A C 2.294 179.781 177.584 -0.161 0.000 1.181 61 A CA 1.430 53.293 52.037 -0.290 0.000 0.627 61 A CB -0.844 18.073 19.000 -0.140 0.000 0.818 61 A HN 0.553 nan 8.150 nan 0.000 0.445 62 I N -0.490 119.994 120.570 -0.144 0.000 2.226 62 I HA -0.221 3.956 4.170 0.013 0.000 0.245 62 I C 2.316 178.437 176.117 0.008 0.000 1.100 62 I CA 1.193 62.431 61.300 -0.104 0.000 1.374 62 I CB -0.312 37.623 38.000 -0.107 0.000 1.057 62 I HN 0.165 nan 8.210 nan 0.000 0.413 63 V N 0.113 120.064 119.914 0.062 0.000 2.358 63 V HA -0.284 3.843 4.120 0.013 0.000 0.246 63 V C 2.341 178.530 176.094 0.158 0.000 1.047 63 V CA 1.658 64.053 62.300 0.157 0.000 1.035 63 V CB -0.832 31.061 31.823 0.117 0.000 0.658 63 V HN 0.285 nan 8.190 nan 0.000 0.452 64 Y N -0.881 119.404 120.300 -0.025 0.000 2.151 64 Y HA -0.277 4.280 4.550 0.013 0.000 0.284 64 Y C 2.566 178.452 175.900 -0.024 0.000 1.166 64 Y CA 1.415 59.468 58.100 -0.078 0.000 1.163 64 Y CB -0.990 37.412 38.460 -0.097 0.000 0.974 64 Y HN 0.194 nan 8.280 nan 0.000 0.511 65 M N -0.451 119.231 119.600 0.135 0.000 2.067 65 M HA -0.237 4.251 4.480 0.013 0.000 0.260 65 M C 2.038 178.473 176.300 0.225 0.000 1.069 65 M CA 1.969 57.333 55.300 0.105 0.000 1.117 65 M CB -0.888 31.724 32.600 0.019 0.000 1.334 65 M HN 0.301 nan 8.290 nan 0.000 0.407 66 H N 0.279 119.475 119.070 0.210 0.000 2.319 66 H HA -0.106 4.458 4.556 0.013 0.000 0.299 66 H C 2.262 177.699 175.328 0.182 0.000 1.092 66 H CA 1.920 58.088 56.048 0.201 0.000 1.302 66 H CB -0.324 29.519 29.762 0.136 0.000 1.373 66 H HN 0.463 nan 8.280 nan 0.000 0.497 67 R N -0.495 120.169 120.500 0.273 0.000 2.075 67 R HA -0.115 4.232 4.340 0.013 0.000 0.232 67 R C 2.335 178.798 176.300 0.272 0.000 1.126 67 R CA 1.068 57.306 56.100 0.230 0.000 0.963 67 R CB -0.499 29.710 30.300 -0.152 0.000 0.858 67 R HN 0.182 nan 8.270 nan 0.000 0.435 68 F N 0.420 120.371 119.950 0.001 0.000 2.120 68 F HA -0.268 4.266 4.527 0.012 0.000 0.300 68 F C 1.359 177.055 175.800 -0.173 0.000 1.095 68 F CA 1.586 59.508 58.000 -0.131 0.000 1.249 68 F CB -0.121 38.641 39.000 -0.397 0.000 0.995 68 F HN -0.009 nan 8.300 nan 0.000 0.480 69 Y N -0.761 119.582 120.300 0.072 0.000 2.529 69 Y HA 0.006 4.564 4.550 0.013 0.000 0.290 69 Y C 1.696 177.490 175.900 -0.178 0.000 1.177 69 Y CA 0.089 58.106 58.100 -0.137 0.000 1.305 69 Y CB -0.445 37.842 38.460 -0.288 0.000 1.047 69 Y HN 0.064 nan 8.280 nan 0.000 0.522 70 M N -1.288 118.249 119.600 -0.105 0.000 2.595 70 M HA -0.019 4.469 4.480 0.013 0.000 0.248 70 M C 0.756 176.645 176.300 -0.685 0.000 1.119 70 M CA 1.166 56.205 55.300 -0.434 0.000 1.079 70 M CB -0.430 31.761 32.600 -0.682 0.000 1.472 70 M HN 0.368 nan 8.290 nan 0.000 0.501 71 H N -2.084 116.785 119.070 -0.335 0.000 3.440 71 H HA 0.315 4.879 4.556 0.013 0.000 0.259 71 H C -0.063 174.728 175.328 -0.895 0.000 1.120 71 H CA 0.184 55.886 56.048 -0.578 0.000 1.191 71 H CB 1.094 30.467 29.762 -0.648 0.000 1.537 71 H HN 0.255 nan 8.280 nan 0.000 0.547 72 H N -0.335 118.534 119.070 -0.336 0.000 3.012 72 H HA 0.229 4.792 4.556 0.013 0.000 0.367 72 H C -0.578 174.752 175.328 0.003 0.000 1.211 72 H CA -0.452 55.427 56.048 -0.281 0.000 1.139 72 H CB 2.384 31.621 29.762 -0.875 0.000 1.838 72 H HN -0.056 nan 8.280 nan 0.000 0.550 73 S N 0.693 116.590 115.700 0.327 0.000 2.525 73 S HA 0.189 4.667 4.470 0.013 0.000 0.278 73 S C 0.818 175.672 174.600 0.423 0.000 1.234 73 S CA -0.552 57.834 58.200 0.311 0.000 1.058 73 S CB 0.134 63.476 63.200 0.236 0.000 0.983 73 S HN 0.412 nan 8.310 nan 0.000 0.495 74 F N 2.519 122.676 119.950 0.345 0.000 2.287 74 F HA -0.098 4.437 4.527 0.013 0.000 0.301 74 F C 2.826 178.732 175.800 0.177 0.000 1.069 74 F CA 1.687 59.799 58.000 0.187 0.000 1.372 74 F CB -0.741 38.194 39.000 -0.108 0.000 1.056 74 F HN 0.774 nan 8.300 nan 0.000 0.523 75 T N -2.926 111.807 114.554 0.299 0.000 3.023 75 T HA -0.110 4.248 4.350 0.013 0.000 0.266 75 T C 1.814 176.592 174.700 0.129 0.000 1.093 75 T CA 1.168 63.375 62.100 0.178 0.000 1.129 75 T CB -0.084 68.859 68.868 0.124 0.000 0.899 75 T HN 0.190 nan 8.240 nan 0.000 0.491 76 K N -0.426 120.071 120.400 0.162 0.000 2.313 76 K HA 0.366 4.693 4.320 0.013 0.000 0.197 76 K C -0.565 175.892 176.600 -0.238 0.000 1.061 76 K CA 0.045 56.310 56.287 -0.037 0.000 0.980 76 K CB 0.447 32.945 32.500 -0.002 0.000 0.888 76 K HN 0.381 nan 8.250 nan 0.000 0.502 77 F N 1.643 121.704 119.950 0.185 0.000 2.460 77 F HA 0.327 4.862 4.527 0.013 0.000 0.341 77 F C -0.159 175.790 175.800 0.247 0.000 1.130 77 F CA -1.331 56.771 58.000 0.169 0.000 0.962 77 F CB 1.134 40.231 39.000 0.163 0.000 1.171 77 F HN -0.103 nan 8.300 nan 0.000 0.436 78 N N 4.038 122.910 118.700 0.286 0.000 2.468 78 N HA -0.039 4.709 4.740 0.013 0.000 0.265 78 N C 1.226 176.916 175.510 0.300 0.000 1.199 78 N CA 0.164 53.364 53.050 0.251 0.000 0.928 78 N CB 0.976 39.547 38.487 0.140 0.000 1.059 78 N HN 0.799 nan 8.380 nan 0.000 0.467 79 K N 3.347 123.958 120.400 0.351 0.000 2.160 79 K HA -0.200 4.128 4.320 0.013 0.000 0.206 79 K C 0.750 177.455 176.600 0.176 0.000 1.047 79 K CA 1.254 57.745 56.287 0.340 0.000 0.930 79 K CB -0.031 32.640 32.500 0.285 0.000 0.720 79 K HN 0.385 nan 8.250 nan 0.000 0.450 80 N N 1.000 119.770 118.700 0.117 0.000 2.188 80 N HA -0.090 4.657 4.740 0.013 0.000 0.184 80 N C 1.740 177.279 175.510 0.049 0.000 1.018 80 N CA 1.179 54.266 53.050 0.062 0.000 0.858 80 N CB -0.193 38.325 38.487 0.051 0.000 0.989 80 N HN 0.223 nan 8.380 nan 0.000 0.426 81 I N 0.775 121.380 120.570 0.058 0.000 2.406 81 I HA -0.062 4.116 4.170 0.013 0.000 0.249 81 I C 1.924 178.020 176.117 -0.036 0.000 1.122 81 I CA 0.392 61.702 61.300 0.016 0.000 1.431 81 I CB -0.229 37.786 38.000 0.025 0.000 1.087 81 I HN 0.008 nan 8.210 nan 0.000 0.424 82 I N 0.091 120.637 120.570 -0.039 0.000 2.286 82 I HA -0.214 3.963 4.170 0.013 0.000 0.248 82 I C 2.494 178.542 176.117 -0.116 0.000 1.115 82 I CA 1.178 62.356 61.300 -0.203 0.000 1.392 82 I CB -1.361 36.446 38.000 -0.321 0.000 1.065 82 I HN 0.166 nan 8.210 nan 0.000 0.418 83 S N 0.917 116.609 115.700 -0.012 0.000 2.365 83 S HA -0.181 4.297 4.470 0.013 0.000 0.225 83 S C 2.269 176.860 174.600 -0.016 0.000 1.039 83 S CA 1.893 60.087 58.200 -0.010 0.000 1.033 83 S CB -0.233 62.969 63.200 0.003 0.000 0.887 83 S HN 0.432 nan 8.310 nan 0.000 0.447 84 S N 0.987 116.679 115.700 -0.014 0.000 2.368 84 S HA -0.109 4.369 4.470 0.013 0.000 0.225 84 S C 2.154 176.766 174.600 0.020 0.000 1.030 84 S CA 1.604 59.801 58.200 -0.004 0.000 0.999 84 S CB -0.718 62.467 63.200 -0.024 0.000 0.844 84 S HN 0.600 nan 8.310 nan 0.000 0.459 85 T N 2.419 116.956 114.554 -0.029 0.000 2.708 85 T HA -0.063 4.295 4.350 0.013 0.000 0.266 85 T C 2.166 176.895 174.700 0.048 0.000 1.037 85 T CA 1.297 63.391 62.100 -0.010 0.000 1.146 85 T CB -0.580 68.195 68.868 -0.154 0.000 0.865 85 T HN 0.464 nan 8.240 nan 0.000 0.435 86 A N 1.058 123.874 122.820 -0.007 0.000 1.908 86 A HA -0.031 4.297 4.320 0.013 0.000 0.218 86 A C 2.248 179.905 177.584 0.122 0.000 1.181 86 A CA 1.304 53.392 52.037 0.085 0.000 0.627 86 A CB -0.790 18.234 19.000 0.041 0.000 0.818 86 A HN 0.379 nan 8.150 nan 0.000 0.445 87 L N -1.850 119.414 121.223 0.068 0.000 2.072 87 L HA 0.004 4.352 4.340 0.013 0.000 0.205 87 L C 2.165 179.097 176.870 0.102 0.000 1.079 87 L CA 1.844 56.714 54.840 0.050 0.000 0.752 87 L CB -0.846 41.226 42.059 0.022 0.000 0.906 87 L HN 0.429 nan 8.230 nan 0.000 0.436 88 F N -0.407 119.535 119.950 -0.012 0.000 2.065 88 F HA -0.290 4.245 4.527 0.013 0.000 0.298 88 F C 2.230 178.044 175.800 0.023 0.000 1.112 88 F CA 2.108 60.106 58.000 -0.004 0.000 1.212 88 F CB -0.645 38.345 39.000 -0.016 0.000 0.975 88 F HN 0.174 nan 8.300 nan 0.000 0.476 89 L N 0.754 121.969 121.223 -0.014 0.000 1.994 89 L HA -0.027 4.320 4.340 0.013 0.000 0.208 89 L C 2.527 179.421 176.870 0.041 0.000 1.071 89 L CA 2.220 57.018 54.840 -0.070 0.000 0.745 89 L CB -1.555 40.514 42.059 0.017 0.000 0.892 89 L HN 0.177 nan 8.230 nan 0.000 0.431 90 A N -0.384 122.534 122.820 0.164 0.000 1.917 90 A HA -0.197 4.131 4.320 0.013 0.000 0.219 90 A C 2.452 180.028 177.584 -0.014 0.000 1.182 90 A CA 2.192 54.271 52.037 0.071 0.000 0.633 90 A CB -1.308 17.622 19.000 -0.116 0.000 0.819 90 A HN 0.612 nan 8.150 nan 0.000 0.448 91 A N -0.481 122.312 122.820 -0.044 0.000 1.933 91 A HA -0.165 4.163 4.320 0.013 0.000 0.218 91 A C 2.113 179.651 177.584 -0.077 0.000 1.175 91 A CA 1.899 53.903 52.037 -0.055 0.000 0.628 91 A CB -0.391 18.583 19.000 -0.044 0.000 0.814 91 A HN 0.578 nan 8.150 nan 0.000 0.444 92 K N -0.595 119.719 120.400 -0.143 0.000 2.025 92 K HA -0.025 4.303 4.320 0.013 0.000 0.207 92 K C 1.867 178.430 176.600 -0.061 0.000 1.049 92 K CA 1.289 57.491 56.287 -0.141 0.000 0.933 92 K CB -0.351 31.997 32.500 -0.252 0.000 0.714 92 K HN 0.261 nan 8.250 nan 0.000 0.438 93 V N 2.163 122.064 119.914 -0.022 0.000 2.332 93 V HA -0.201 3.926 4.120 0.013 0.000 0.248 93 V C 1.580 177.686 176.094 0.020 0.000 1.055 93 V CA 1.698 64.014 62.300 0.027 0.000 1.038 93 V CB -0.314 31.577 31.823 0.114 0.000 0.651 93 V HN 0.308 nan 8.190 nan 0.000 0.450 94 E N -0.163 120.042 120.200 0.009 0.000 2.416 94 E HA 0.007 4.364 4.350 0.013 0.000 0.189 94 E C 0.359 176.960 176.600 0.002 0.000 1.091 94 E CA 0.010 56.414 56.400 0.006 0.000 0.889 94 E CB -0.348 29.350 29.700 -0.004 0.000 1.015 94 E HN 0.713 nan 8.360 nan 0.000 0.479 95 E N 0.314 120.511 120.200 -0.004 0.000 2.513 95 E HA -0.252 4.106 4.350 0.013 0.000 0.257 95 E C -0.331 176.269 176.600 -0.000 0.000 1.098 95 E CA 0.484 56.883 56.400 -0.003 0.000 0.752 95 E CB -2.012 27.692 29.700 0.005 0.000 1.324 95 E HN 0.508 nan 8.360 nan 0.000 0.403 96 Q N -1.279 118.517 119.800 -0.006 0.000 3.048 96 Q HA 0.641 4.988 4.340 0.013 0.000 0.337 96 Q C -0.185 175.814 176.000 -0.001 0.000 0.845 96 Q CA -0.123 55.682 55.803 0.003 0.000 0.942 96 Q CB 1.323 30.067 28.738 0.009 0.000 1.454 96 Q HN 0.259 nan 8.270 nan 0.000 0.392 97 A N 1.886 124.700 122.820 -0.011 0.000 2.531 97 A HA 0.387 4.715 4.320 0.013 0.000 0.236 97 A C -0.150 177.457 177.584 0.038 0.000 1.062 97 A CA 0.045 52.066 52.037 -0.025 0.000 0.760 97 A CB 0.356 19.332 19.000 -0.040 0.000 0.995 97 A HN 0.453 nan 8.150 nan 0.000 0.501 98 R N 1.291 121.830 120.500 0.066 0.000 2.740 98 R HA 0.355 4.703 4.340 0.013 0.000 0.282 98 R C -0.624 175.839 176.300 0.271 0.000 0.969 98 R CA -0.738 55.462 56.100 0.167 0.000 0.918 98 R CB 1.545 31.913 30.300 0.114 0.000 1.175 98 R HN 0.799 nan 8.270 nan 0.000 0.464 99 K N 1.539 122.111 120.400 0.287 0.000 2.382 99 K HA 0.011 4.338 4.320 0.013 0.000 0.275 99 K C 1.366 178.139 176.600 0.289 0.000 1.009 99 K CA -0.387 56.070 56.287 0.283 0.000 0.970 99 K CB 0.618 33.237 32.500 0.197 0.000 0.934 99 K HN 0.187 nan 8.250 nan 0.000 0.479 100 L N 3.230 124.571 121.223 0.197 0.000 2.042 100 L HA -0.221 4.127 4.340 0.013 0.000 0.210 100 L C 2.185 179.038 176.870 -0.028 0.000 1.076 100 L CA 1.904 56.643 54.840 -0.169 0.000 0.749 100 L CB -0.613 41.209 42.059 -0.395 0.000 0.893 100 L HN 0.815 nan 8.230 nan 0.000 0.432 101 E N -1.613 118.647 120.200 0.100 0.000 2.085 101 E HA -0.317 4.041 4.350 0.013 0.000 0.194 101 E C 2.237 178.965 176.600 0.213 0.000 0.994 101 E CA 1.482 58.000 56.400 0.197 0.000 0.801 101 E CB -0.335 29.480 29.700 0.192 0.000 0.743 101 E HN 0.779 nan 8.360 nan 0.000 0.453 102 H N -0.615 118.506 119.070 0.086 0.000 2.321 102 H HA -0.105 4.459 4.556 0.013 0.000 0.300 102 H C 2.118 177.495 175.328 0.082 0.000 1.087 102 H CA 1.351 57.448 56.048 0.082 0.000 1.319 102 H CB 0.298 30.111 29.762 0.086 0.000 1.379 102 H HN 0.088 nan 8.280 nan 0.000 0.501 103 V N 1.111 121.095 119.914 0.117 0.000 2.295 103 V HA -0.274 3.853 4.120 0.013 0.000 0.246 103 V C 2.573 178.692 176.094 0.041 0.000 1.049 103 V CA 1.862 64.178 62.300 0.026 0.000 1.024 103 V CB -0.436 31.414 31.823 0.045 0.000 0.648 103 V HN 0.428 nan 8.190 nan 0.000 0.447 104 I N -0.482 120.114 120.570 0.044 0.000 2.226 104 I HA -0.262 3.916 4.170 0.013 0.000 0.245 104 I C 2.568 178.771 176.117 0.143 0.000 1.100 104 I CA 1.684 63.020 61.300 0.060 0.000 1.374 104 I CB -0.371 37.647 38.000 0.030 0.000 1.057 104 I HN 0.273 nan 8.210 nan 0.000 0.413 105 K N 0.130 120.635 120.400 0.174 0.000 2.103 105 K HA -0.084 4.244 4.320 0.013 0.000 0.204 105 K C 2.080 178.799 176.600 0.198 0.000 1.052 105 K CA 1.010 57.412 56.287 0.191 0.000 0.945 105 K CB -0.104 32.498 32.500 0.171 0.000 0.722 105 K HN 0.136 nan 8.250 nan 0.000 0.443 106 V N 1.502 121.510 119.914 0.156 0.000 2.343 106 V HA -0.255 3.873 4.120 0.013 0.000 0.247 106 V C 2.343 178.487 176.094 0.084 0.000 1.051 106 V CA 2.025 64.385 62.300 0.100 0.000 1.036 106 V CB -0.603 31.230 31.823 0.017 0.000 0.654 106 V HN 0.344 nan 8.190 nan 0.000 0.451 107 A N -0.538 122.334 122.820 0.087 0.000 1.902 107 A HA -0.315 4.013 4.320 0.013 0.000 0.217 107 A C 2.098 179.749 177.584 0.113 0.000 1.181 107 A CA 2.362 54.443 52.037 0.074 0.000 0.623 107 A CB -0.867 18.175 19.000 0.069 0.000 0.818 107 A HN 0.726 nan 8.150 nan 0.000 0.443 108 H N -0.023 119.101 119.070 0.091 0.000 2.352 108 H HA -0.000 4.564 4.556 0.013 0.000 0.299 108 H C 2.188 177.579 175.328 0.105 0.000 1.097 108 H CA 1.963 58.101 56.048 0.149 0.000 1.311 108 H CB -0.267 29.583 29.762 0.147 0.000 1.377 108 H HN 0.398 nan 8.280 nan 0.000 0.504 109 A N -0.466 122.416 122.820 0.104 0.000 1.940 109 A HA -0.191 4.137 4.320 0.013 0.000 0.219 109 A C 2.710 180.277 177.584 -0.030 0.000 1.176 109 A CA 1.581 53.635 52.037 0.028 0.000 0.631 109 A CB -1.159 17.887 19.000 0.077 0.000 0.814 109 A HN 0.643 nan 8.150 nan 0.000 0.446 110 C N -1.315 117.968 119.300 -0.028 0.000 2.486 110 C HA 0.131 4.598 4.460 0.013 0.000 0.279 110 C C 2.586 177.502 174.990 -0.123 0.000 1.302 110 C CA 0.881 59.867 59.018 -0.052 0.000 1.720 110 C CB -1.235 26.486 27.740 -0.032 0.000 2.030 110 C HN 0.611 nan 8.230 nan 0.000 0.490 111 L N -1.246 119.851 121.223 -0.210 0.000 2.253 111 L HA 0.082 4.430 4.340 0.013 0.000 0.205 111 L C 0.963 177.451 176.870 -0.637 0.000 1.078 111 L CA 1.075 55.651 54.840 -0.440 0.000 0.805 111 L CB -0.271 41.448 42.059 -0.566 0.000 0.963 111 L HN 0.442 nan 8.230 nan 0.000 0.459 112 H N -0.456 118.493 119.070 -0.202 0.000 2.551 112 H HA 0.211 4.775 4.556 0.013 0.000 0.238 112 H C -1.737 173.404 175.328 -0.311 0.000 1.345 112 H CA -1.496 54.381 56.048 -0.285 0.000 1.105 112 H CB 0.290 29.793 29.762 -0.433 0.000 1.805 112 H HN 0.094 nan 8.280 nan 0.000 0.553 113 P HA -0.120 nan 4.420 nan 0.000 0.218 113 P C 1.213 178.497 177.300 -0.027 0.000 1.148 113 P CA 0.891 63.954 63.100 -0.062 0.000 0.822 113 P CB 0.475 32.153 31.700 -0.037 0.000 0.784 114 L N -1.521 119.695 121.223 -0.012 0.000 2.607 114 L HA 0.167 4.514 4.340 0.013 0.000 0.228 114 L C 1.109 177.993 176.870 0.024 0.000 1.123 114 L CA -0.023 54.823 54.840 0.010 0.000 0.890 114 L CB -0.358 41.708 42.059 0.013 0.000 1.103 114 L HN -0.088 nan 8.230 nan 0.000 0.468 115 E N 1.039 121.253 120.200 0.022 0.000 2.345 115 E HA 0.312 4.670 4.350 0.013 0.000 0.259 115 E C -2.032 174.644 176.600 0.126 0.000 1.117 115 E CA -1.860 54.578 56.400 0.063 0.000 0.913 115 E CB 0.277 30.018 29.700 0.068 0.000 1.057 115 E HN -0.070 nan 8.360 nan 0.000 0.432 116 P HA 0.140 nan 4.420 nan 0.000 0.272 116 P C -0.084 177.328 177.300 0.188 0.000 1.240 116 P CA -0.302 62.865 63.100 0.112 0.000 0.791 116 P CB 0.443 32.177 31.700 0.057 0.000 0.978 117 L N 0.451 121.741 121.223 0.112 0.000 2.483 117 L HA 0.080 4.428 4.340 0.013 0.000 0.275 117 L C 0.723 177.560 176.870 -0.056 0.000 1.220 117 L CA -0.273 54.614 54.840 0.078 0.000 0.833 117 L CB -0.302 41.780 42.059 0.038 0.000 1.102 117 L HN 0.209 nan 8.230 nan 0.000 0.490 118 L N 1.747 122.855 121.223 -0.191 0.000 2.453 118 L HA 0.056 4.404 4.340 0.013 0.000 0.272 118 L C 0.210 176.949 176.870 -0.218 0.000 1.182 118 L CA -0.040 54.644 54.840 -0.260 0.000 0.858 118 L CB 0.243 42.132 42.059 -0.284 0.000 1.120 118 L HN 0.544 nan 8.230 nan 0.000 0.474 119 D N 1.509 121.794 120.400 -0.192 0.000 2.380 119 D HA 0.044 4.692 4.640 0.013 0.000 0.230 119 D C 1.175 177.273 176.300 -0.336 0.000 1.154 119 D CA -0.353 53.530 54.000 -0.195 0.000 0.859 119 D CB 1.310 42.048 40.800 -0.104 0.000 1.045 119 D HN 0.627 nan 8.370 nan 0.000 0.495 120 T N 0.352 114.590 114.554 -0.527 0.000 3.113 120 T HA -0.067 4.291 4.350 0.013 0.000 0.263 120 T C 1.412 175.897 174.700 -0.359 0.000 1.143 120 T CA 0.434 61.953 62.100 -0.968 0.000 1.090 120 T CB 0.031 68.415 68.868 -0.808 0.000 0.922 120 T HN 0.119 nan 8.240 nan 0.000 0.521 121 K N 0.532 120.830 120.400 -0.170 0.000 2.367 121 K HA 0.295 4.623 4.320 0.013 0.000 0.194 121 K C 1.424 178.026 176.600 0.003 0.000 1.027 121 K CA 0.259 56.519 56.287 -0.046 0.000 1.075 121 K CB -0.900 31.570 32.500 -0.050 0.000 0.845 121 K HN 0.885 nan 8.250 nan 0.000 0.529 122 C N -0.176 119.129 119.300 0.009 0.000 2.443 122 C HA 0.635 5.103 4.460 0.013 0.000 0.369 122 C C 1.852 176.885 174.990 0.071 0.000 1.241 122 C CA -0.085 58.951 59.018 0.030 0.000 2.413 122 C CB 0.641 28.388 27.740 0.012 0.000 2.451 122 C HN 0.625 nan 8.230 nan 0.000 0.595 123 D N 1.238 121.662 120.400 0.040 0.000 2.144 123 D HA 0.025 4.673 4.640 0.013 0.000 0.199 123 D C 2.076 178.393 176.300 0.027 0.000 0.984 123 D CA 1.947 55.965 54.000 0.031 0.000 0.834 123 D CB -0.357 40.450 40.800 0.012 0.000 0.955 123 D HN 1.207 nan 8.370 nan 0.000 0.465 124 A N -0.867 121.971 122.820 0.030 0.000 1.902 124 A HA 0.028 4.356 4.320 0.013 0.000 0.217 124 A C 2.192 179.788 177.584 0.020 0.000 1.181 124 A CA 1.838 53.885 52.037 0.016 0.000 0.623 124 A CB -0.826 18.182 19.000 0.013 0.000 0.818 124 A HN 0.679 nan 8.150 nan 0.000 0.443 125 Y N 0.558 120.826 120.300 -0.053 0.000 2.200 125 Y HA -0.138 4.420 4.550 0.013 0.000 0.290 125 Y C 1.929 177.798 175.900 -0.051 0.000 1.137 125 Y CA 1.809 59.872 58.100 -0.061 0.000 1.163 125 Y CB -0.246 38.172 38.460 -0.070 0.000 0.988 125 Y HN 0.212 nan 8.280 nan 0.000 0.518 126 L N -0.104 121.132 121.223 0.022 0.000 2.046 126 L HA -0.246 4.102 4.340 0.013 0.000 0.208 126 L C 2.552 179.340 176.870 -0.135 0.000 1.077 126 L CA 1.235 56.041 54.840 -0.056 0.000 0.747 126 L CB -0.675 41.407 42.059 0.038 0.000 0.896 126 L HN 0.253 nan 8.230 nan 0.000 0.432 127 Q N 0.218 119.960 119.800 -0.095 0.000 2.167 127 Q HA -0.234 4.113 4.340 0.013 0.000 0.202 127 Q C 2.195 178.116 176.000 -0.133 0.000 0.970 127 Q CA 1.759 57.507 55.803 -0.091 0.000 0.855 127 Q CB -0.177 28.528 28.738 -0.055 0.000 0.911 127 Q HN 0.721 nan 8.270 nan 0.000 0.438 128 Q N -0.055 119.630 119.800 -0.191 0.000 2.187 128 Q HA -0.093 4.255 4.340 0.013 0.000 0.199 128 Q C 1.824 177.655 176.000 -0.282 0.000 0.957 128 Q CA 1.755 57.432 55.803 -0.209 0.000 0.857 128 Q CB -0.443 28.184 28.738 -0.186 0.000 0.929 128 Q HN 0.320 nan 8.270 nan 0.000 0.453 129 T N -1.332 112.983 114.554 -0.397 0.000 2.746 129 T HA -0.124 4.233 4.350 0.013 0.000 0.267 129 T C 2.091 176.662 174.700 -0.214 0.000 1.039 129 T CA 1.176 63.064 62.100 -0.354 0.000 1.142 129 T CB -0.341 68.303 68.868 -0.374 0.000 0.866 129 T HN 0.189 nan 8.240 nan 0.000 0.444 130 R N 0.933 121.337 120.500 -0.160 0.000 2.081 130 R HA 0.059 4.407 4.340 0.013 0.000 0.235 130 R C 2.576 178.824 176.300 -0.086 0.000 1.131 130 R CA 1.591 57.633 56.100 -0.097 0.000 0.960 130 R CB -1.251 29.007 30.300 -0.070 0.000 0.856 130 R HN 0.883 nan 8.270 nan 0.000 0.436 131 E N 0.541 120.683 120.200 -0.096 0.000 2.051 131 E HA -0.143 4.215 4.350 0.013 0.000 0.192 131 E C 2.105 178.658 176.600 -0.078 0.000 0.991 131 E CA 1.529 57.886 56.400 -0.072 0.000 0.799 131 E CB -0.193 29.465 29.700 -0.069 0.000 0.748 131 E HN 0.374 nan 8.360 nan 0.000 0.449 132 L N 0.213 121.359 121.223 -0.127 0.000 2.046 132 L HA -0.185 4.163 4.340 0.013 0.000 0.208 132 L C 2.546 179.347 176.870 -0.114 0.000 1.077 132 L CA 0.791 55.541 54.840 -0.151 0.000 0.747 132 L CB -0.299 41.605 42.059 -0.259 0.000 0.896 132 L HN 0.133 nan 8.230 nan 0.000 0.432 133 V N 0.153 120.002 119.914 -0.109 0.000 2.343 133 V HA -0.308 3.820 4.120 0.013 0.000 0.247 133 V C 2.291 178.387 176.094 0.004 0.000 1.051 133 V CA 1.906 64.191 62.300 -0.026 0.000 1.036 133 V CB -0.324 31.485 31.823 -0.022 0.000 0.654 133 V HN 0.318 nan 8.190 nan 0.000 0.451 134 I N -0.547 120.015 120.570 -0.012 0.000 2.179 134 I HA -0.263 3.915 4.170 0.013 0.000 0.242 134 I C 2.294 178.417 176.117 0.009 0.000 1.088 134 I CA 1.616 62.920 61.300 0.006 0.000 1.357 134 I CB -0.327 37.677 38.000 0.006 0.000 1.051 134 I HN 0.243 nan 8.210 nan 0.000 0.409 135 L N 0.264 121.482 121.223 -0.008 0.000 2.131 135 L HA -0.212 4.135 4.340 0.013 0.000 0.210 135 L C 2.598 179.427 176.870 -0.069 0.000 1.092 135 L CA 1.242 56.061 54.840 -0.035 0.000 0.759 135 L CB -0.574 41.441 42.059 -0.072 0.000 0.903 135 L HN 0.331 nan 8.230 nan 0.000 0.435 136 E N -0.118 120.070 120.200 -0.021 0.000 2.085 136 E HA -0.223 4.134 4.350 0.013 0.000 0.194 136 E C 1.951 178.534 176.600 -0.028 0.000 0.994 136 E CA 1.894 58.298 56.400 0.006 0.000 0.801 136 E CB 0.092 29.874 29.700 0.137 0.000 0.743 136 E HN 0.386 nan 8.360 nan 0.000 0.453 137 T N 1.110 115.664 114.554 -0.000 0.000 2.777 137 T HA -0.082 4.276 4.350 0.013 0.000 0.266 137 T C 1.904 176.575 174.700 -0.048 0.000 1.040 137 T CA 1.151 63.250 62.100 -0.001 0.000 1.141 137 T CB -0.150 68.742 68.868 0.040 0.000 0.868 137 T HN 0.181 nan 8.240 nan 0.000 0.444 138 I N 0.936 121.489 120.570 -0.029 0.000 2.163 138 I HA -0.219 3.958 4.170 0.013 0.000 0.243 138 I C 2.568 178.662 176.117 -0.039 0.000 1.085 138 I CA 1.389 62.673 61.300 -0.028 0.000 1.347 138 I CB -0.365 37.635 38.000 0.001 0.000 1.044 138 I HN 0.267 nan 8.210 nan 0.000 0.408 139 M N 0.650 120.226 119.600 -0.041 0.000 2.086 139 M HA -0.240 4.247 4.480 0.013 0.000 0.261 139 M C 2.334 178.501 176.300 -0.223 0.000 1.067 139 M CA 1.945 57.220 55.300 -0.042 0.000 1.116 139 M CB -0.059 32.425 32.600 -0.194 0.000 1.348 139 M HN 0.163 nan 8.290 nan 0.000 0.407 140 L N 0.017 121.054 121.223 -0.310 0.000 2.012 140 L HA -0.280 4.068 4.340 0.013 0.000 0.210 140 L C 2.582 178.916 176.870 -0.894 0.000 1.073 140 L CA 1.713 56.230 54.840 -0.540 0.000 0.748 140 L CB -0.689 41.136 42.059 -0.390 0.000 0.891 140 L HN 0.436 nan 8.230 nan 0.000 0.431 141 Q N -0.962 118.425 119.800 -0.687 0.000 2.084 141 Q HA -0.195 4.152 4.340 0.013 0.000 0.202 141 Q C 2.171 177.962 176.000 -0.348 0.000 0.978 141 Q CA 2.102 57.563 55.803 -0.571 0.000 0.844 141 Q CB -0.264 28.343 28.738 -0.218 0.000 0.898 141 Q HN 0.475 nan 8.270 nan 0.000 0.426 142 T N 1.415 115.829 114.554 -0.233 0.000 2.720 142 T HA -0.109 4.249 4.350 0.013 0.000 0.268 142 T C 1.650 176.292 174.700 -0.097 0.000 1.037 142 T CA 0.924 62.914 62.100 -0.182 0.000 1.144 142 T CB -0.131 68.673 68.868 -0.106 0.000 0.864 142 T HN 0.200 nan 8.240 nan 0.000 0.444 143 L N 0.466 121.587 121.223 -0.170 0.000 2.610 143 L HA 0.182 4.530 4.340 0.013 0.000 0.232 143 L C 1.898 178.789 176.870 0.036 0.000 1.149 143 L CA 0.358 55.096 54.840 -0.171 0.000 0.872 143 L CB -0.713 41.083 42.059 -0.437 0.000 0.992 143 L HN 0.485 nan 8.230 nan 0.000 0.447 144 G N -0.165 108.598 108.800 -0.063 0.000 2.198 144 G HA2 -0.353 3.615 3.960 0.013 0.000 0.260 144 G HA3 -0.353 3.615 3.960 0.013 0.000 0.260 144 G C 0.404 175.388 174.900 0.140 0.000 1.025 144 G CA 0.113 45.242 45.100 0.048 0.000 0.769 144 G HN 0.380 nan 8.290 nan 0.000 0.507 145 F N -1.484 118.454 119.950 -0.019 0.000 3.084 145 F HA -0.197 4.338 4.527 0.013 0.000 0.286 145 F C 0.961 176.735 175.800 -0.043 0.000 0.855 145 F CA 1.508 59.477 58.000 -0.050 0.000 1.091 145 F CB -1.490 37.492 39.000 -0.029 0.000 1.177 145 F HN 0.571 nan 8.300 nan 0.000 0.542 146 E N 1.943 122.168 120.200 0.042 0.000 1.924 146 E HA 0.334 4.692 4.350 0.013 0.000 0.261 146 E C 1.216 177.774 176.600 -0.070 0.000 1.088 146 E CA -0.100 56.312 56.400 0.019 0.000 0.909 146 E CB 0.007 29.744 29.700 0.061 0.000 1.112 146 E HN 0.608 nan 8.360 nan 0.000 0.425 147 I N 0.176 120.746 120.570 -0.001 0.000 3.645 147 I HA 0.156 4.334 4.170 0.013 0.000 0.300 147 I C 0.316 176.522 176.117 0.148 0.000 1.260 147 I CA -0.309 61.021 61.300 0.051 0.000 1.365 147 I CB 0.502 38.527 38.000 0.043 0.000 1.077 147 I HN 0.072 nan 8.210 nan 0.000 0.439 148 T N 5.124 119.719 114.554 0.068 0.000 2.727 148 T HA 0.433 4.791 4.350 0.013 0.000 0.295 148 T C 0.019 174.715 174.700 -0.007 0.000 0.915 148 T CA 0.023 62.147 62.100 0.040 0.000 1.066 148 T CB 1.023 69.910 68.868 0.031 0.000 0.891 148 T HN 0.051 nan 8.240 nan 0.000 0.516 149 I N 3.267 123.801 120.570 -0.061 0.000 2.404 149 I HA 0.355 4.533 4.170 0.013 0.000 0.293 149 I C 0.484 176.402 176.117 -0.333 0.000 0.992 149 I CA -0.942 60.233 61.300 -0.209 0.000 1.149 149 I CB 1.648 39.474 38.000 -0.291 0.000 1.315 149 I HN 0.612 nan 8.210 nan 0.000 0.446 150 E N 5.422 125.455 120.200 -0.278 0.000 2.197 150 E HA 0.384 4.742 4.350 0.013 0.000 0.281 150 E C -0.787 175.628 176.600 -0.309 0.000 0.995 150 E CA -0.571 55.706 56.400 -0.206 0.000 0.808 150 E CB 1.498 31.184 29.700 -0.023 0.000 1.093 150 E HN 0.425 nan 8.360 nan 0.000 0.394 151 H N 2.106 121.230 119.070 0.091 0.000 2.621 151 H HA 0.159 4.722 4.556 0.013 0.000 0.360 151 H C -1.687 173.741 175.328 0.166 0.000 1.163 151 H CA -2.381 53.746 56.048 0.133 0.000 1.194 151 H CB 1.467 31.290 29.762 0.101 0.000 1.649 151 H HN 0.360 nan 8.280 nan 0.000 0.532 152 P HA -0.157 nan 4.420 nan 0.000 0.219 152 P C 0.778 178.138 177.300 0.101 0.000 1.146 152 P CA 1.379 64.570 63.100 0.151 0.000 0.808 152 P CB 0.312 32.048 31.700 0.060 0.000 0.779 153 H N 0.356 119.425 119.070 -0.001 0.000 2.353 153 H HA -0.119 4.445 4.556 0.014 0.000 0.298 153 H C 2.221 177.574 175.328 0.041 0.000 1.103 153 H CA 2.492 58.470 56.048 -0.116 0.000 1.293 153 H CB -1.593 27.981 29.762 -0.314 0.000 1.372 153 H HN 0.268 nan 8.280 nan 0.000 0.501 154 T N -1.526 113.158 114.554 0.218 0.000 2.746 154 T HA -0.160 4.198 4.350 0.013 0.000 0.267 154 T C 1.583 176.371 174.700 0.148 0.000 1.039 154 T CA 1.492 63.699 62.100 0.177 0.000 1.142 154 T CB -0.186 68.776 68.868 0.156 0.000 0.866 154 T HN 0.290 nan 8.240 nan 0.000 0.444 155 D N 1.099 121.582 120.400 0.139 0.000 2.144 155 D HA -0.015 4.632 4.640 0.013 0.000 0.200 155 D C 2.374 178.756 176.300 0.137 0.000 0.978 155 D CA 0.748 54.829 54.000 0.135 0.000 0.833 155 D CB -0.327 40.553 40.800 0.134 0.000 0.961 155 D HN 0.327 nan 8.370 nan 0.000 0.470 156 V N 1.163 121.146 119.914 0.115 0.000 2.261 156 V HA -0.213 3.915 4.120 0.013 0.000 0.246 156 V C 2.740 178.904 176.094 0.117 0.000 1.047 156 V CA 1.128 63.488 62.300 0.101 0.000 1.015 156 V CB -0.470 31.374 31.823 0.035 0.000 0.642 156 V HN 0.045 nan 8.190 nan 0.000 0.446 157 V N -0.417 119.590 119.914 0.154 0.000 2.295 157 V HA -0.276 3.851 4.120 0.013 0.000 0.246 157 V C 2.423 178.579 176.094 0.104 0.000 1.049 157 V CA 2.060 64.451 62.300 0.152 0.000 1.024 157 V CB -0.728 31.212 31.823 0.194 0.000 0.648 157 V HN 0.523 nan 8.190 nan 0.000 0.447 158 K N -0.655 119.810 120.400 0.109 0.000 2.020 158 K HA -0.272 4.055 4.320 0.013 0.000 0.212 158 K C 2.337 178.987 176.600 0.084 0.000 1.050 158 K CA 2.007 58.350 56.287 0.093 0.000 0.929 158 K CB -0.688 31.874 32.500 0.103 0.000 0.714 158 K HN 0.568 nan 8.250 nan 0.000 0.443 159 C N 1.296 120.658 119.300 0.104 0.000 2.446 159 C HA -0.114 4.353 4.460 0.013 0.000 0.277 159 C C 3.009 178.019 174.990 0.034 0.000 1.275 159 C CA 1.831 60.912 59.018 0.105 0.000 1.727 159 C CB -1.153 26.693 27.740 0.177 0.000 2.010 159 C HN 0.682 nan 8.230 nan 0.000 0.486 160 T N -1.384 113.173 114.554 0.006 0.000 2.867 160 T HA -0.196 4.162 4.350 0.013 0.000 0.268 160 T C 1.717 176.394 174.700 -0.038 0.000 1.057 160 T CA 1.703 63.767 62.100 -0.060 0.000 1.136 160 T CB -0.582 68.242 68.868 -0.074 0.000 0.874 160 T HN 0.753 nan 8.240 nan 0.000 0.466 161 Q N 0.710 120.511 119.800 0.001 0.000 2.050 161 Q HA 0.103 4.450 4.340 0.013 0.000 0.202 161 Q C 2.440 178.446 176.000 0.010 0.000 0.980 161 Q CA 1.382 57.189 55.803 0.008 0.000 0.840 161 Q CB -0.411 28.342 28.738 0.024 0.000 0.898 161 Q HN 0.503 nan 8.270 nan 0.000 0.424 162 L N 0.320 121.551 121.223 0.014 0.000 2.141 162 L HA -0.091 4.257 4.340 0.013 0.000 0.209 162 L C 2.109 178.981 176.870 0.002 0.000 1.094 162 L CA 0.557 55.400 54.840 0.005 0.000 0.763 162 L CB -0.259 41.800 42.059 -0.000 0.000 0.908 162 L HN 0.206 nan 8.230 nan 0.000 0.437 163 V N -3.160 116.761 119.914 0.012 0.000 3.646 163 V HA 0.162 4.290 4.120 0.013 0.000 0.277 163 V C 0.978 177.129 176.094 0.094 0.000 1.274 163 V CA -0.316 62.009 62.300 0.042 0.000 1.164 163 V CB -0.789 31.053 31.823 0.032 0.000 0.926 163 V HN 0.486 nan 8.190 nan 0.000 0.442 164 R N -0.126 120.410 120.500 0.061 0.000 3.333 164 R HA -0.154 4.194 4.340 0.013 0.000 0.256 164 R C 0.643 177.021 176.300 0.131 0.000 1.010 164 R CA 0.509 56.663 56.100 0.090 0.000 0.680 164 R CB -2.082 28.285 30.300 0.112 0.000 1.102 164 R HN 0.951 nan 8.270 nan 0.000 0.440 165 A N 1.319 124.106 122.820 -0.054 0.000 2.531 165 A HA 0.285 4.612 4.320 0.013 0.000 0.236 165 A C 1.083 178.503 177.584 -0.275 0.000 1.062 165 A CA 0.454 52.264 52.037 -0.378 0.000 0.760 165 A CB 0.343 19.086 19.000 -0.427 0.000 0.995 165 A HN 0.565 nan 8.150 nan 0.000 0.501 166 S N 2.200 117.624 115.700 -0.461 0.000 2.580 166 S HA 0.097 4.574 4.470 0.013 0.000 0.266 166 S C 0.984 175.472 174.600 -0.187 0.000 1.354 166 S CA 0.322 58.419 58.200 -0.172 0.000 1.008 166 S CB 0.483 63.635 63.200 -0.080 0.000 0.898 166 S HN 0.685 nan 8.310 nan 0.000 0.555 167 K N 0.668 121.004 120.400 -0.106 0.000 2.020 167 K HA -0.170 4.157 4.320 0.013 0.000 0.212 167 K C 1.618 178.144 176.600 -0.124 0.000 1.050 167 K CA 2.023 58.249 56.287 -0.101 0.000 0.929 167 K CB -0.474 31.978 32.500 -0.081 0.000 0.714 167 K HN 0.614 nan 8.250 nan 0.000 0.443 168 D N 0.969 121.283 120.400 -0.144 0.000 2.104 168 D HA -0.168 4.480 4.640 0.013 0.000 0.194 168 D C 1.861 178.062 176.300 -0.165 0.000 0.994 168 D CA 0.838 54.737 54.000 -0.168 0.000 0.830 168 D CB -0.288 40.398 40.800 -0.190 0.000 0.959 168 D HN 0.014 nan 8.370 nan 0.000 0.452 169 L N 0.823 121.888 121.223 -0.263 0.000 2.046 169 L HA -0.078 4.270 4.340 0.013 0.000 0.208 169 L C 2.118 178.864 176.870 -0.207 0.000 1.077 169 L CA 1.843 56.481 54.840 -0.337 0.000 0.747 169 L CB -0.846 40.757 42.059 -0.759 0.000 0.896 169 L HN -0.012 nan 8.230 nan 0.000 0.432 170 A N -1.143 121.567 122.820 -0.184 0.000 1.877 170 A HA -0.270 4.057 4.320 0.013 0.000 0.216 170 A C 2.199 179.806 177.584 0.038 0.000 1.186 170 A CA 1.917 53.909 52.037 -0.075 0.000 0.620 170 A CB -0.614 18.342 19.000 -0.073 0.000 0.822 170 A HN 0.648 nan 8.150 nan 0.000 0.443 171 Q N -0.995 118.828 119.800 0.038 0.000 2.084 171 Q HA -0.119 4.228 4.340 0.013 0.000 0.202 171 Q C 2.215 178.392 176.000 0.294 0.000 0.978 171 Q CA 1.955 57.844 55.803 0.144 0.000 0.844 171 Q CB -0.392 28.410 28.738 0.108 0.000 0.898 171 Q HN 0.679 nan 8.270 nan 0.000 0.426 172 T N 0.341 115.055 114.554 0.266 0.000 2.746 172 T HA -0.124 4.234 4.350 0.013 0.000 0.267 172 T C 2.085 176.941 174.700 0.260 0.000 1.039 172 T CA 1.431 63.738 62.100 0.345 0.000 1.142 172 T CB -0.183 68.809 68.868 0.206 0.000 0.866 172 T HN 0.178 nan 8.240 nan 0.000 0.444 173 S N 0.267 116.065 115.700 0.163 0.000 2.355 173 S HA -0.072 4.406 4.470 0.013 0.000 0.222 173 S C 1.709 176.394 174.600 0.142 0.000 1.031 173 S CA 0.922 59.196 58.200 0.124 0.000 0.993 173 S CB -0.511 62.718 63.200 0.048 0.000 0.859 173 S HN 0.606 nan 8.310 nan 0.000 0.453 174 Y N 0.894 121.229 120.300 0.059 0.000 2.181 174 Y HA -0.188 4.370 4.550 0.012 0.000 0.288 174 Y C 2.129 178.073 175.900 0.075 0.000 1.146 174 Y CA 1.494 59.623 58.100 0.047 0.000 1.164 174 Y CB -0.339 38.188 38.460 0.112 0.000 0.982 174 Y HN 0.232 nan 8.280 nan 0.000 0.515 175 F N 0.293 120.350 119.950 0.179 0.000 2.126 175 F HA -0.326 4.208 4.527 0.011 0.000 0.299 175 F C 1.996 177.741 175.800 -0.093 0.000 1.096 175 F CA 1.644 59.609 58.000 -0.059 0.000 1.255 175 F CB -0.468 38.265 39.000 -0.445 0.000 0.997 175 F HN 0.078 nan 8.300 nan 0.000 0.479 176 M N 0.078 119.648 119.600 -0.049 0.000 2.175 176 M HA -0.062 4.426 4.480 0.013 0.000 0.264 176 M C 2.539 178.868 176.300 0.048 0.000 1.063 176 M CA 1.452 56.728 55.300 -0.040 0.000 1.119 176 M CB -2.089 30.570 32.600 0.099 0.000 1.377 176 M HN 0.262 nan 8.290 nan 0.000 0.415 177 A N 0.027 122.782 122.820 -0.109 0.000 1.908 177 A HA -0.160 4.167 4.320 0.013 0.000 0.218 177 A C 2.359 179.825 177.584 -0.196 0.000 1.181 177 A CA 2.410 54.255 52.037 -0.320 0.000 0.627 177 A CB -1.162 17.279 19.000 -0.933 0.000 0.818 177 A HN 0.483 nan 8.150 nan 0.000 0.445 178 T N 0.575 115.076 114.554 -0.089 0.000 2.737 178 T HA -0.127 4.230 4.350 0.013 0.000 0.265 178 T C 1.849 176.530 174.700 -0.031 0.000 1.038 178 T CA 1.285 63.456 62.100 0.117 0.000 1.144 178 T CB -0.436 68.500 68.868 0.114 0.000 0.866 178 T HN 0.498 nan 8.240 nan 0.000 0.434 179 N N 1.482 120.053 118.700 -0.216 0.000 2.205 179 N HA -0.121 4.627 4.740 0.013 0.000 0.186 179 N C 2.258 177.819 175.510 0.085 0.000 1.015 179 N CA 1.614 54.568 53.050 -0.160 0.000 0.862 179 N CB -0.354 37.952 38.487 -0.302 0.000 0.986 179 N HN 0.554 nan 8.380 nan 0.000 0.429 180 S N 0.864 116.609 115.700 0.075 0.000 2.382 180 S HA -0.041 4.437 4.470 0.013 0.000 0.228 180 S C 2.165 176.715 174.600 -0.083 0.000 1.027 180 S CA 0.580 58.646 58.200 -0.223 0.000 0.991 180 S CB -0.571 62.490 63.200 -0.232 0.000 0.823 180 S HN 0.232 nan 8.310 nan 0.000 0.469 181 L N 0.537 121.814 121.223 0.091 0.000 2.072 181 L HA -0.048 4.300 4.340 0.013 0.000 0.205 181 L C 3.016 180.024 176.870 0.230 0.000 1.079 181 L CA 1.565 56.510 54.840 0.175 0.000 0.752 181 L CB -0.708 41.478 42.059 0.211 0.000 0.906 181 L HN 0.464 nan 8.230 nan 0.000 0.436 182 H N -0.305 118.794 119.070 0.048 0.000 2.353 182 H HA -0.091 4.473 4.556 0.013 0.000 0.300 182 H C 2.000 177.345 175.328 0.028 0.000 1.090 182 H CA 1.395 57.461 56.048 0.031 0.000 1.327 182 H CB 0.331 30.084 29.762 -0.015 0.000 1.383 182 H HN 0.323 nan 8.280 nan 0.000 0.508 183 L N 0.052 121.343 121.223 0.114 0.000 2.672 183 L HA 0.098 4.446 4.340 0.013 0.000 0.236 183 L C 0.980 177.792 176.870 -0.098 0.000 1.092 183 L CA 0.108 54.963 54.840 0.024 0.000 0.887 183 L CB 0.651 42.741 42.059 0.051 0.000 1.168 183 L HN 0.172 nan 8.230 nan 0.000 0.502 184 T N -4.033 110.387 114.554 -0.223 0.000 2.910 184 T HA 0.301 4.658 4.350 0.013 0.000 0.287 184 T C 0.597 175.100 174.700 -0.328 0.000 1.050 184 T CA -0.041 61.801 62.100 -0.429 0.000 1.011 184 T CB 1.879 70.096 68.868 -1.085 0.000 1.195 184 T HN 0.029 nan 8.240 nan 0.000 0.540 185 T N -0.698 113.670 114.554 -0.310 0.000 3.243 185 T HA 0.276 4.633 4.350 0.013 0.000 0.264 185 T C 0.770 175.461 174.700 -0.015 0.000 1.000 185 T CA -0.536 61.403 62.100 -0.268 0.000 0.901 185 T CB -0.770 68.019 68.868 -0.132 0.000 1.083 185 T HN 0.408 nan 8.240 nan 0.000 0.559 186 F N 2.007 121.914 119.950 -0.073 0.000 2.192 186 F HA -0.061 4.473 4.527 0.010 0.000 0.301 186 F C 2.855 178.728 175.800 0.122 0.000 1.079 186 F CA -0.339 57.709 58.000 0.079 0.000 1.303 186 F CB -1.374 37.634 39.000 0.015 0.000 1.024 186 F HN 0.591 nan 8.300 nan 0.000 0.494 187 C N -0.764 118.666 119.300 0.216 0.000 2.437 187 C HA -0.005 4.463 4.460 0.013 0.000 0.283 187 C C 2.284 177.416 174.990 0.237 0.000 1.424 187 C CA 0.172 59.319 59.018 0.215 0.000 1.782 187 C CB -1.880 25.944 27.740 0.141 0.000 1.833 187 C HN 0.415 nan 8.230 nan 0.000 0.532 188 L N -0.085 121.260 121.223 0.203 0.000 2.607 188 L HA 0.159 4.507 4.340 0.013 0.000 0.228 188 L C 2.583 179.697 176.870 0.405 0.000 1.123 188 L CA 0.576 55.607 54.840 0.317 0.000 0.890 188 L CB -0.457 41.750 42.059 0.246 0.000 1.103 188 L HN 0.420 nan 8.230 nan 0.000 0.468 189 Q N -1.559 118.408 119.800 0.277 0.000 2.534 189 Q HA 0.200 4.548 4.340 0.013 0.000 0.252 189 Q C -0.597 175.145 176.000 -0.429 0.000 0.850 189 Q CA 0.298 56.033 55.803 -0.113 0.000 0.974 189 Q CB 0.976 29.492 28.738 -0.370 0.000 1.205 189 Q HN 0.243 nan 8.270 nan 0.000 0.593 190 Y N -0.014 120.368 120.300 0.136 0.000 2.499 190 Y HA 0.282 4.840 4.550 0.014 0.000 0.347 190 Y C -0.195 175.631 175.900 -0.123 0.000 0.987 190 Y CA -1.163 56.863 58.100 -0.124 0.000 1.044 190 Y CB 1.331 39.683 38.460 -0.179 0.000 1.245 190 Y HN -0.382 nan 8.280 nan 0.000 0.461 191 K N 2.434 122.725 120.400 -0.182 0.000 2.414 191 K HA 0.065 4.393 4.320 0.013 0.000 0.272 191 K C -1.843 174.805 176.600 0.080 0.000 0.993 191 K CA -0.912 55.318 56.287 -0.095 0.000 0.964 191 K CB 0.106 32.513 32.500 -0.156 0.000 0.925 191 K HN 0.580 nan 8.250 nan 0.000 0.487 192 P HA -0.254 nan 4.420 nan 0.000 0.216 192 P C 1.460 178.817 177.300 0.095 0.000 1.150 192 P CA 1.822 65.003 63.100 0.135 0.000 0.843 192 P CB -0.364 31.419 31.700 0.139 0.000 0.787 193 T N -2.218 112.381 114.554 0.075 0.000 2.788 193 T HA -0.103 4.255 4.350 0.013 0.000 0.268 193 T C 1.963 176.689 174.700 0.042 0.000 1.044 193 T CA 1.346 63.489 62.100 0.071 0.000 1.139 193 T CB -1.575 67.331 68.868 0.063 0.000 0.867 193 T HN -0.088 nan 8.240 nan 0.000 0.454 194 V N 1.848 121.756 119.914 -0.010 0.000 2.295 194 V HA -0.110 4.018 4.120 0.013 0.000 0.246 194 V C 2.747 178.775 176.094 -0.110 0.000 1.049 194 V CA 1.278 63.522 62.300 -0.094 0.000 1.024 194 V CB -0.677 31.057 31.823 -0.148 0.000 0.648 194 V HN 0.417 nan 8.190 nan 0.000 0.447 195 I N 0.679 121.209 120.570 -0.066 0.000 2.315 195 I HA -0.167 4.010 4.170 0.013 0.000 0.248 195 I C 2.703 178.838 176.117 0.030 0.000 1.117 195 I CA 1.697 62.964 61.300 -0.056 0.000 1.404 195 I CB -1.761 36.257 38.000 0.031 0.000 1.071 195 I HN 0.296 nan 8.210 nan 0.000 0.419 196 A N 0.343 123.202 122.820 0.066 0.000 1.883 196 A HA -0.250 4.078 4.320 0.013 0.000 0.217 196 A C 2.609 180.313 177.584 0.201 0.000 1.186 196 A CA 2.099 54.202 52.037 0.110 0.000 0.624 196 A CB -1.207 17.870 19.000 0.130 0.000 0.822 196 A HN 0.501 nan 8.150 nan 0.000 0.444 197 C N -1.339 118.090 119.300 0.216 0.000 2.429 197 C HA -0.051 4.417 4.460 0.013 0.000 0.277 197 C C 2.730 177.924 174.990 0.341 0.000 1.262 197 C CA 0.916 60.155 59.018 0.368 0.000 1.733 197 C CB -1.320 26.480 27.740 0.101 0.000 2.010 197 C HN 0.467 nan 8.230 nan 0.000 0.483 198 V N 0.236 120.222 119.914 0.121 0.000 2.282 198 V HA -0.321 3.807 4.120 0.013 0.000 0.249 198 V C 2.494 178.757 176.094 0.281 0.000 1.057 198 V CA 2.441 64.822 62.300 0.134 0.000 1.032 198 V CB -0.914 30.896 31.823 -0.022 0.000 0.645 198 V HN 0.692 nan 8.190 nan 0.000 0.447 199 C N -0.437 119.012 119.300 0.248 0.000 2.446 199 C HA -0.067 4.400 4.460 0.013 0.000 0.277 199 C C 2.569 177.686 174.990 0.212 0.000 1.275 199 C CA 0.748 59.913 59.018 0.245 0.000 1.727 199 C CB -0.914 26.920 27.740 0.156 0.000 2.010 199 C HN 0.526 nan 8.230 nan 0.000 0.486 200 I N 0.044 120.741 120.570 0.211 0.000 2.252 200 I HA -0.208 3.969 4.170 0.013 0.000 0.245 200 I C 2.562 178.773 176.117 0.156 0.000 1.102 200 I CA 1.727 63.078 61.300 0.086 0.000 1.385 200 I CB -0.615 37.344 38.000 -0.069 0.000 1.064 200 I HN 0.440 nan 8.210 nan 0.000 0.414 201 H N 1.190 120.451 119.070 0.318 0.000 2.321 201 H HA -0.195 4.369 4.556 0.013 0.000 0.300 201 H C 2.115 177.586 175.328 0.238 0.000 1.087 201 H CA 1.833 58.113 56.048 0.388 0.000 1.319 201 H CB -0.191 29.807 29.762 0.394 0.000 1.379 201 H HN 0.228 nan 8.280 nan 0.000 0.501 202 L N -0.365 120.976 121.223 0.196 0.000 2.012 202 L HA -0.174 4.174 4.340 0.013 0.000 0.210 202 L C 2.519 179.486 176.870 0.163 0.000 1.073 202 L CA 1.532 56.432 54.840 0.100 0.000 0.748 202 L CB -0.659 41.465 42.059 0.108 0.000 0.891 202 L HN 0.452 nan 8.230 nan 0.000 0.431 203 A N -1.014 121.924 122.820 0.198 0.000 1.902 203 A HA -0.258 4.070 4.320 0.013 0.000 0.217 203 A C 2.340 180.013 177.584 0.148 0.000 1.181 203 A CA 1.857 54.028 52.037 0.223 0.000 0.623 203 A CB -1.405 17.664 19.000 0.116 0.000 0.818 203 A HN 0.662 nan 8.150 nan 0.000 0.443 204 C N -0.585 118.760 119.300 0.076 0.000 2.432 204 C HA -0.095 4.373 4.460 0.013 0.000 0.277 204 C C 2.745 177.835 174.990 0.166 0.000 1.249 204 C CA 1.364 60.449 59.018 0.113 0.000 1.725 204 C CB -1.039 26.774 27.740 0.121 0.000 2.028 204 C HN 0.618 nan 8.230 nan 0.000 0.477 205 K N -0.895 119.561 120.400 0.094 0.000 2.097 205 K HA -0.197 4.131 4.320 0.013 0.000 0.206 205 K C 1.974 178.698 176.600 0.207 0.000 1.049 205 K CA 1.512 57.851 56.287 0.087 0.000 0.933 205 K CB -0.294 32.181 32.500 -0.041 0.000 0.717 205 K HN 0.583 nan 8.250 nan 0.000 0.442 206 W N 1.767 123.079 121.300 0.020 0.000 2.363 206 W HA -0.039 4.631 4.660 0.017 0.000 0.296 206 W C 1.568 178.123 176.519 0.060 0.000 1.212 206 W CA 1.028 58.397 57.345 0.039 0.000 1.260 206 W CB -0.348 29.140 29.460 0.047 0.000 1.131 206 W HN -0.129 nan 8.180 nan 0.000 0.530 207 S N 0.196 116.035 115.700 0.232 0.000 2.575 207 S HA -0.077 4.400 4.470 0.013 0.000 0.215 207 S C 0.546 175.258 174.600 0.187 0.000 0.966 207 S CA 0.651 58.930 58.200 0.131 0.000 0.911 207 S CB -0.589 62.670 63.200 0.099 0.000 0.780 207 S HN 0.281 nan 8.310 nan 0.000 0.514 208 N N 0.915 119.731 118.700 0.193 0.000 2.727 208 N HA -0.161 4.587 4.740 0.013 0.000 0.249 208 N C -0.716 174.905 175.510 0.186 0.000 1.048 208 N CA 0.996 54.142 53.050 0.160 0.000 0.714 208 N CB -1.884 36.669 38.487 0.110 0.000 0.959 208 N HN 0.706 nan 8.380 nan 0.000 0.544 209 W N 0.648 121.969 121.300 0.034 0.000 2.433 209 W HA 0.518 5.184 4.660 0.010 0.000 0.315 209 W C -0.484 176.058 176.519 0.039 0.000 1.087 209 W CA -0.455 56.900 57.345 0.017 0.000 1.205 209 W CB 1.418 30.872 29.460 -0.011 0.000 1.288 209 W HN 0.128 nan 8.180 nan 0.000 0.504 210 E N 6.169 126.358 120.200 -0.017 0.000 2.165 210 E HA 0.428 4.785 4.350 0.013 0.000 0.266 210 E C -0.551 176.093 176.600 0.074 0.000 0.889 210 E CA -0.618 55.849 56.400 0.111 0.000 0.756 210 E CB 1.299 31.033 29.700 0.058 0.000 1.131 210 E HN 0.447 nan 8.360 nan 0.000 0.411 211 I N 5.752 126.478 120.570 0.261 0.000 2.325 211 I HA 0.318 4.496 4.170 0.013 0.000 0.291 211 I C -1.865 174.383 176.117 0.218 0.000 1.019 211 I CA -2.036 59.403 61.300 0.231 0.000 1.302 211 I CB 1.310 39.385 38.000 0.126 0.000 1.401 211 I HN 0.465 nan 8.210 nan 0.000 0.485 212 P HA 0.020 nan 4.420 nan 0.000 0.268 212 P C -0.374 176.973 177.300 0.078 0.000 1.208 212 P CA -0.358 62.787 63.100 0.076 0.000 0.777 212 P CB 0.346 32.060 31.700 0.025 0.000 0.875 213 V N 0.040 119.959 119.914 0.008 0.000 3.051 213 V HA 0.348 4.476 4.120 0.013 0.000 0.306 213 V C 0.532 176.605 176.094 -0.035 0.000 1.083 213 V CA -0.378 61.869 62.300 -0.088 0.000 1.104 213 V CB 0.478 32.156 31.823 -0.242 0.000 1.027 213 V HN 0.706 nan 8.190 nan 0.000 0.483 214 S N 1.783 117.476 115.700 -0.012 0.000 2.661 214 S HA 0.206 4.684 4.470 0.013 0.000 0.265 214 S C 1.386 175.985 174.600 -0.003 0.000 1.225 214 S CA 0.164 58.378 58.200 0.024 0.000 0.986 214 S CB 0.698 63.982 63.200 0.141 0.000 1.008 214 S HN 1.439 nan 8.310 nan 0.000 0.565 215 T N -1.872 112.688 114.554 0.009 0.000 2.929 215 T HA -0.112 4.246 4.350 0.013 0.000 0.271 215 T C 0.760 175.456 174.700 -0.007 0.000 1.085 215 T CA 1.310 63.409 62.100 -0.001 0.000 1.125 215 T CB -0.872 67.998 68.868 0.004 0.000 0.874 215 T HN 0.803 nan 8.240 nan 0.000 0.494 216 D N 0.251 120.650 120.400 -0.003 0.000 2.368 216 D HA 0.305 4.953 4.640 0.013 0.000 0.218 216 D C 1.550 177.817 176.300 -0.056 0.000 1.112 216 D CA 0.187 54.174 54.000 -0.021 0.000 0.834 216 D CB -0.607 40.186 40.800 -0.012 0.000 0.953 216 D HN 0.508 nan 8.370 nan 0.000 0.505 217 G N 0.428 109.180 108.800 -0.079 0.000 2.184 217 G HA2 -0.330 3.638 3.960 0.013 0.000 0.264 217 G HA3 -0.330 3.638 3.960 0.013 0.000 0.264 217 G C 0.223 174.952 174.900 -0.285 0.000 0.975 217 G CA 0.111 45.116 45.100 -0.158 0.000 0.642 217 G HN 0.423 nan 8.290 nan 0.000 0.536 218 K N 1.281 121.556 120.400 -0.207 0.000 2.412 218 K HA 0.200 4.528 4.320 0.013 0.000 0.281 218 K C 0.427 176.797 176.600 -0.382 0.000 1.027 218 K CA -0.282 55.835 56.287 -0.284 0.000 0.989 218 K CB 0.286 32.600 32.500 -0.309 0.000 0.935 218 K HN 0.467 nan 8.250 nan 0.000 0.475 219 H N 2.893 121.657 119.070 -0.510 0.000 2.615 219 H HA -0.048 4.516 4.556 0.014 0.000 0.363 219 H C 1.370 176.261 175.328 -0.730 0.000 1.148 219 H CA -0.066 55.471 56.048 -0.851 0.000 1.401 219 H CB 0.587 29.196 29.762 -1.921 0.000 1.461 219 H HN 0.853 nan 8.280 nan 0.000 0.588 220 W N 2.538 123.689 121.300 -0.248 0.000 2.325 220 W HA -0.218 4.448 4.660 0.010 0.000 0.299 220 W C 1.398 178.003 176.519 0.144 0.000 1.215 220 W CA 1.029 58.418 57.345 0.073 0.000 1.244 220 W CB -1.300 28.247 29.460 0.144 0.000 1.140 220 W HN 0.741 nan 8.180 nan 0.000 0.523 221 W N 1.937 122.772 121.300 -0.775 0.000 2.421 221 W HA 0.015 4.684 4.660 0.014 0.000 0.270 221 W C 1.654 178.033 176.519 -0.234 0.000 1.233 221 W CA 1.492 58.395 57.345 -0.737 0.000 1.226 221 W CB -1.432 27.322 29.460 -1.177 0.000 1.121 221 W HN -0.031 nan 8.180 nan 0.000 0.579 222 E N -0.077 119.910 120.200 -0.355 0.000 2.268 222 E HA -0.190 4.168 4.350 0.013 0.000 0.195 222 E C 1.384 177.848 176.600 -0.227 0.000 0.995 222 E CA 1.162 57.411 56.400 -0.251 0.000 0.836 222 E CB -0.517 28.924 29.700 -0.431 0.000 0.763 222 E HN 0.480 nan 8.360 nan 0.000 0.491 223 Y N -0.467 119.829 120.300 -0.006 0.000 2.544 223 Y HA -0.070 4.488 4.550 0.012 0.000 0.286 223 Y C 1.967 177.921 175.900 0.089 0.000 1.141 223 Y CA 0.233 58.362 58.100 0.049 0.000 1.299 223 Y CB 0.400 38.904 38.460 0.073 0.000 1.030 223 Y HN -0.092 nan 8.280 nan 0.000 0.543 224 V N -1.513 118.545 119.914 0.239 0.000 2.690 224 V HA 0.017 4.145 4.120 0.013 0.000 0.240 224 V C 0.208 176.379 176.094 0.128 0.000 1.078 224 V CA 0.786 63.212 62.300 0.210 0.000 1.102 224 V CB 0.360 32.354 31.823 0.286 0.000 0.800 224 V HN 0.153 nan 8.190 nan 0.000 0.479 225 D N -0.005 120.452 120.400 0.096 0.000 2.936 225 D HA 0.244 4.892 4.640 0.013 0.000 0.238 225 D C -2.275 174.040 176.300 0.026 0.000 1.248 225 D CA -1.367 52.660 54.000 0.046 0.000 0.903 225 D CB 2.919 43.732 40.800 0.020 0.000 1.544 225 D HN 0.031 nan 8.370 nan 0.000 0.543 226 P HA -0.045 nan 4.420 nan 0.000 0.229 226 P C 1.128 178.420 177.300 -0.014 0.000 1.160 226 P CA 0.813 63.903 63.100 -0.016 0.000 0.777 226 P CB 0.247 31.933 31.700 -0.022 0.000 0.814 227 T N -3.813 110.728 114.554 -0.023 0.000 3.037 227 T HA 0.112 4.470 4.350 0.013 0.000 0.252 227 T C 0.894 175.557 174.700 -0.063 0.000 1.073 227 T CA -0.060 62.016 62.100 -0.040 0.000 1.091 227 T CB -0.841 67.996 68.868 -0.053 0.000 0.935 227 T HN -0.214 nan 8.240 nan 0.000 0.488 228 V N 3.871 123.741 119.914 -0.075 0.000 2.694 228 V HA 0.351 4.479 4.120 0.013 0.000 0.306 228 V C 1.011 176.970 176.094 -0.225 0.000 1.054 228 V CA 0.424 62.611 62.300 -0.189 0.000 1.161 228 V CB 0.496 32.177 31.823 -0.237 0.000 0.916 228 V HN 0.817 nan 8.190 nan 0.000 0.490 229 T N 2.402 116.728 114.554 -0.381 0.000 2.924 229 T HA 0.480 4.838 4.350 0.013 0.000 0.291 229 T C 0.598 174.825 174.700 -0.789 0.000 1.045 229 T CA -0.705 61.145 62.100 -0.416 0.000 1.015 229 T CB 1.576 70.308 68.868 -0.228 0.000 1.103 229 T HN 0.311 nan 8.240 nan 0.000 0.496 230 L N 0.955 121.688 121.223 -0.817 0.000 2.042 230 L HA 0.015 4.363 4.340 0.013 0.000 0.210 230 L C 2.307 178.862 176.870 -0.525 0.000 1.076 230 L CA 2.013 56.314 54.840 -0.898 0.000 0.749 230 L CB -1.172 40.573 42.059 -0.523 0.000 0.893 230 L HN 0.832 nan 8.230 nan 0.000 0.432 231 E N -0.529 119.468 120.200 -0.338 0.000 2.085 231 E HA -0.240 4.117 4.350 0.013 0.000 0.194 231 E C 2.016 178.471 176.600 -0.242 0.000 0.994 231 E CA 1.586 57.851 56.400 -0.225 0.000 0.801 231 E CB -0.584 29.023 29.700 -0.154 0.000 0.743 231 E HN 0.422 nan 8.360 nan 0.000 0.453 232 L N 0.268 121.310 121.223 -0.301 0.000 2.056 232 L HA -0.101 4.246 4.340 0.013 0.000 0.207 232 L C 1.892 178.551 176.870 -0.353 0.000 1.078 232 L CA 1.537 56.195 54.840 -0.303 0.000 0.749 232 L CB -0.451 41.415 42.059 -0.322 0.000 0.901 232 L HN 0.170 nan 8.230 nan 0.000 0.433 233 L N -0.771 120.163 121.223 -0.482 0.000 2.012 233 L HA -0.236 4.112 4.340 0.013 0.000 0.210 233 L C 2.296 179.043 176.870 -0.205 0.000 1.073 233 L CA 1.496 56.050 54.840 -0.476 0.000 0.748 233 L CB -0.879 40.612 42.059 -0.947 0.000 0.891 233 L HN 0.291 nan 8.230 nan 0.000 0.431 234 D N -0.299 119.992 120.400 -0.181 0.000 2.117 234 D HA -0.218 4.429 4.640 0.013 0.000 0.197 234 D C 2.017 178.330 176.300 0.021 0.000 0.987 234 D CA 1.204 55.212 54.000 0.012 0.000 0.829 234 D CB -0.030 40.764 40.800 -0.010 0.000 0.961 234 D HN 0.386 nan 8.370 nan 0.000 0.460 235 E N 0.454 120.625 120.200 -0.048 0.000 2.038 235 E HA -0.154 4.204 4.350 0.013 0.000 0.195 235 E C 2.303 178.934 176.600 0.052 0.000 1.000 235 E CA 0.718 57.117 56.400 -0.003 0.000 0.803 235 E CB -0.094 29.575 29.700 -0.052 0.000 0.750 235 E HN 0.214 nan 8.360 nan 0.000 0.448 236 L N 0.338 121.526 121.223 -0.058 0.000 2.156 236 L HA -0.111 4.237 4.340 0.013 0.000 0.208 236 L C 2.642 179.609 176.870 0.162 0.000 1.095 236 L CA 1.245 56.040 54.840 -0.075 0.000 0.770 236 L CB -0.430 41.343 42.059 -0.476 0.000 0.914 236 L HN 0.222 nan 8.230 nan 0.000 0.439 237 T N -1.902 112.751 114.554 0.164 0.000 2.708 237 T HA -0.261 4.097 4.350 0.013 0.000 0.266 237 T C 1.827 176.666 174.700 0.231 0.000 1.037 237 T CA 1.701 63.951 62.100 0.251 0.000 1.146 237 T CB -0.295 68.715 68.868 0.237 0.000 0.865 237 T HN 0.395 nan 8.240 nan 0.000 0.435 238 H N 1.044 120.177 119.070 0.105 0.000 2.319 238 H HA -0.038 4.521 4.556 0.006 0.000 0.299 238 H C 2.352 177.748 175.328 0.113 0.000 1.092 238 H CA 2.133 58.225 56.048 0.075 0.000 1.302 238 H CB -0.122 29.668 29.762 0.047 0.000 1.373 238 H HN 0.455 nan 8.280 nan 0.000 0.497 239 E N -0.533 119.783 120.200 0.193 0.000 2.077 239 E HA -0.214 4.144 4.350 0.013 0.000 0.193 239 E C 2.157 178.872 176.600 0.192 0.000 0.989 239 E CA 1.067 57.569 56.400 0.169 0.000 0.800 239 E CB -0.377 29.494 29.700 0.285 0.000 0.746 239 E HN 0.609 nan 8.360 nan 0.000 0.452 240 F N 0.876 120.898 119.950 0.121 0.000 2.095 240 F HA -0.249 4.287 4.527 0.015 0.000 0.298 240 F C 2.084 177.830 175.800 -0.089 0.000 1.104 240 F CA 0.809 58.820 58.000 0.019 0.000 1.232 240 F CB 0.053 39.138 39.000 0.142 0.000 0.987 240 F HN 0.057 nan 8.300 nan 0.000 0.475 241 L N -0.034 121.204 121.223 0.025 0.000 2.083 241 L HA -0.260 4.087 4.340 0.013 0.000 0.209 241 L C 2.449 179.226 176.870 -0.156 0.000 1.083 241 L CA 1.265 56.003 54.840 -0.170 0.000 0.752 241 L CB -0.735 41.206 42.059 -0.197 0.000 0.899 241 L HN 0.264 nan 8.230 nan 0.000 0.433 242 Q N -0.125 119.571 119.800 -0.173 0.000 2.079 242 Q HA -0.183 4.164 4.340 0.013 0.000 0.200 242 Q C 2.343 178.295 176.000 -0.081 0.000 0.974 242 Q CA 1.384 57.090 55.803 -0.162 0.000 0.840 242 Q CB -0.074 28.545 28.738 -0.199 0.000 0.898 242 Q HN 0.527 nan 8.270 nan 0.000 0.430 243 I N 0.613 121.161 120.570 -0.037 0.000 2.226 243 I HA -0.303 3.874 4.170 0.013 0.000 0.245 243 I C 2.124 178.226 176.117 -0.026 0.000 1.100 243 I CA 1.040 62.325 61.300 -0.025 0.000 1.374 243 I CB -0.187 37.797 38.000 -0.027 0.000 1.057 243 I HN 0.208 nan 8.210 nan 0.000 0.413 244 L N 0.183 121.387 121.223 -0.031 0.000 2.017 244 L HA -0.247 4.100 4.340 0.013 0.000 0.208 244 L C 2.587 179.411 176.870 -0.077 0.000 1.073 244 L CA 1.609 56.404 54.840 -0.075 0.000 0.745 244 L CB -0.667 41.287 42.059 -0.175 0.000 0.894 244 L HN 0.319 nan 8.230 nan 0.000 0.432 245 E N 1.251 121.399 120.200 -0.087 0.000 2.204 245 E HA -0.251 4.106 4.350 0.013 0.000 0.195 245 E C 1.922 178.492 176.600 -0.051 0.000 0.990 245 E CA 1.250 57.607 56.400 -0.072 0.000 0.821 245 E CB 0.143 29.796 29.700 -0.079 0.000 0.750 245 E HN 0.513 nan 8.360 nan 0.000 0.477 246 K N -0.468 119.903 120.400 -0.048 0.000 2.444 246 K HA 0.054 4.382 4.320 0.013 0.000 0.193 246 K C -0.007 176.573 176.600 -0.034 0.000 1.024 246 K CA 0.633 56.898 56.287 -0.038 0.000 1.077 246 K CB 0.469 32.947 32.500 -0.037 0.000 0.833 246 K HN -0.167 nan 8.250 nan 0.000 0.517 247 T N 2.911 117.444 114.554 -0.034 0.000 3.368 247 T HA 0.206 4.564 4.350 0.013 0.000 0.321 247 T C -2.287 172.399 174.700 -0.023 0.000 1.830 247 T CA -1.629 60.454 62.100 -0.028 0.000 1.494 247 T CB 1.253 70.106 68.868 -0.025 0.000 1.045 247 T HN 0.028 nan 8.240 nan 0.000 0.729 248 P HA -0.109 nan 4.420 nan 0.000 0.216 248 P C 1.581 178.880 177.300 -0.003 0.000 1.153 248 P CA 0.950 64.042 63.100 -0.013 0.000 0.858 248 P CB 0.225 31.918 31.700 -0.011 0.000 0.789 249 N N -1.043 117.657 118.700 0.000 0.000 2.142 249 N HA -0.118 4.629 4.740 0.013 0.000 0.186 249 N C 1.817 177.339 175.510 0.020 0.000 1.023 249 N CA 0.886 53.943 53.050 0.012 0.000 0.852 249 N CB -0.591 37.902 38.487 0.010 0.000 0.998 249 N HN -0.092 nan 8.380 nan 0.000 0.424 250 R N 0.915 121.421 120.500 0.011 0.000 2.096 250 R HA -0.016 4.332 4.340 0.013 0.000 0.235 250 R C 1.980 178.286 176.300 0.009 0.000 1.127 250 R CA 0.729 56.835 56.100 0.010 0.000 0.968 250 R CB -0.905 29.391 30.300 -0.007 0.000 0.861 250 R HN 0.203 nan 8.270 nan 0.000 0.440 251 L N 1.030 122.250 121.223 -0.005 0.000 2.042 251 L HA -0.143 4.205 4.340 0.013 0.000 0.210 251 L C 2.138 179.030 176.870 0.036 0.000 1.076 251 L CA 2.073 56.908 54.840 -0.008 0.000 0.749 251 L CB -0.611 41.430 42.059 -0.030 0.000 0.893 251 L HN 0.242 nan 8.230 nan 0.000 0.432 252 K N -0.571 119.854 120.400 0.042 0.000 2.097 252 K HA -0.207 4.121 4.320 0.013 0.000 0.206 252 K C 2.114 178.775 176.600 0.102 0.000 1.049 252 K CA 1.478 57.802 56.287 0.063 0.000 0.933 252 K CB -0.040 32.487 32.500 0.045 0.000 0.717 252 K HN 0.341 nan 8.250 nan 0.000 0.442 253 K N 0.439 120.902 120.400 0.106 0.000 2.057 253 K HA -0.118 4.209 4.320 0.013 0.000 0.207 253 K C 2.112 178.865 176.600 0.254 0.000 1.049 253 K CA 1.634 58.013 56.287 0.153 0.000 0.931 253 K CB -0.154 32.422 32.500 0.127 0.000 0.714 253 K HN 0.192 nan 8.250 nan 0.000 0.440 254 I N 0.793 121.514 120.570 0.252 0.000 2.252 254 I HA -0.267 3.910 4.170 0.013 0.000 0.245 254 I C 2.363 178.764 176.117 0.474 0.000 1.102 254 I CA 1.218 62.761 61.300 0.405 0.000 1.385 254 I CB -0.170 37.971 38.000 0.236 0.000 1.064 254 I HN 0.125 nan 8.210 nan 0.000 0.414 255 R N 0.408 121.087 120.500 0.298 0.000 2.081 255 R HA -0.193 4.154 4.340 0.013 0.000 0.235 255 R C 2.141 178.581 176.300 0.234 0.000 1.131 255 R CA 1.829 58.092 56.100 0.272 0.000 0.960 255 R CB -0.551 29.845 30.300 0.160 0.000 0.856 255 R HN 0.316 nan 8.270 nan 0.000 0.436 256 N N 0.274 119.093 118.700 0.198 0.000 2.166 256 N HA -0.218 4.530 4.740 0.013 0.000 0.186 256 N C 1.410 177.006 175.510 0.142 0.000 1.019 256 N CA 1.260 54.394 53.050 0.139 0.000 0.856 256 N CB -0.211 38.350 38.487 0.123 0.000 0.993 256 N HN 0.324 nan 8.380 nan 0.000 0.426 257 W N 1.274 122.587 121.300 0.021 0.000 2.355 257 W HA -0.129 4.537 4.660 0.010 0.000 0.309 257 W C 2.545 178.999 176.519 -0.109 0.000 1.206 257 W CA 1.939 59.234 57.345 -0.083 0.000 1.284 257 W CB -0.395 28.963 29.460 -0.170 0.000 1.145 257 W HN 0.034 nan 8.180 nan 0.000 0.502 258 R N 1.213 121.786 120.500 0.123 0.000 2.075 258 R HA -0.066 4.282 4.340 0.013 0.000 0.232 258 R C 2.122 178.284 176.300 -0.229 0.000 1.126 258 R CA 2.400 58.375 56.100 -0.207 0.000 0.963 258 R CB -1.385 29.019 30.300 0.173 0.000 0.858 258 R HN 0.141 nan 8.270 nan 0.000 0.435 259 A N 1.158 123.939 122.820 -0.065 0.000 1.917 259 A HA -0.249 4.078 4.320 0.013 0.000 0.219 259 A C 2.167 179.660 177.584 -0.151 0.000 1.182 259 A CA 1.900 53.894 52.037 -0.072 0.000 0.633 259 A CB -1.000 17.996 19.000 -0.007 0.000 0.819 259 A HN 0.595 nan 8.150 nan 0.000 0.448 260 N N -0.374 118.203 118.700 -0.205 0.000 2.106 260 N HA -0.197 4.551 4.740 0.013 0.000 0.188 260 N C 1.936 177.234 175.510 -0.354 0.000 1.029 260 N CA 1.878 54.779 53.050 -0.249 0.000 0.848 260 N CB -0.446 37.892 38.487 -0.248 0.000 1.007 260 N HN 0.700 nan 8.380 nan 0.000 0.423 261 Q N 0.005 119.465 119.800 -0.567 0.000 2.030 261 Q HA -0.110 4.237 4.340 0.013 0.000 0.204 261 Q C 1.948 177.720 176.000 -0.381 0.000 0.986 261 Q CA 2.052 57.490 55.803 -0.608 0.000 0.843 261 Q CB -0.242 27.920 28.738 -0.961 0.000 0.904 261 Q HN 0.457 nan 8.270 nan 0.000 0.420 262 A N 0.718 123.344 122.820 -0.324 0.000 1.908 262 A HA 0.023 4.351 4.320 0.013 0.000 0.218 262 A C 1.318 178.806 177.584 -0.160 0.000 1.181 262 A CA 1.282 53.191 52.037 -0.213 0.000 0.627 262 A CB -0.855 18.046 19.000 -0.165 0.000 0.818 262 A HN 0.538 nan 8.150 nan 0.000 0.445 263 A N 0.000 122.727 122.820 -0.155 0.000 2.254 263 A HA 0.000 4.328 4.320 0.013 0.000 0.244 263 A CA 0.000 51.967 52.037 -0.117 0.000 0.836 263 A CB 0.000 18.941 19.000 -0.099 0.000 0.831 263 A HN 0.000 nan 8.150 nan 0.000 0.486