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 3fkf_1_B DATA FIRST_RESID 2 DATA SEQUENCE VTVGKSAPYF SLPNEKGEKL SRSAERFRNR YLLLNFWASW CDPQPEANAE DATA SEQUENCE LKRLNKEYKK NKNFAXLGIS LDIDREAWET AIKKDTLSWD QVCDFTGLSS DATA SEQUENCE ETAKQYAILT LPTNILLSPT GKILARDIQG EALTGKLKEL L 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.071 176.094 -0.038 0.000 1.182 2 V CA 0.000 62.252 62.300 -0.081 0.000 1.235 2 V CB 0.000 31.720 31.823 -0.171 0.000 1.184 3 T N -1.545 112.997 114.554 -0.020 0.000 2.788 3 T HA 0.632 4.983 4.350 0.000 0.000 0.287 3 T C 0.515 175.220 174.700 0.009 0.000 1.007 3 T CA -0.168 61.931 62.100 -0.001 0.000 1.005 3 T CB 1.632 70.499 68.868 -0.002 0.000 1.012 3 T HN 0.867 nan 8.240 nan 0.000 0.530 4 V N 2.170 122.097 119.914 0.021 0.000 2.678 4 V HA 0.291 4.411 4.120 0.000 0.000 0.304 4 V C 1.863 177.970 176.094 0.022 0.000 1.086 4 V CA 1.713 64.031 62.300 0.029 0.000 1.246 4 V CB -0.529 31.313 31.823 0.031 0.000 0.861 4 V HN 1.465 nan 8.190 nan 0.000 0.491 5 G N 3.661 112.478 108.800 0.027 0.000 2.217 5 G HA2 -0.200 3.760 3.960 0.000 0.000 0.246 5 G HA3 -0.200 3.760 3.960 0.000 0.000 0.246 5 G C 0.343 175.250 174.900 0.011 0.000 0.990 5 G CA 0.063 45.175 45.100 0.020 0.000 0.627 5 G HN 0.553 nan 8.290 nan 0.000 0.522 6 K N 1.099 121.502 120.400 0.005 0.000 2.107 6 K HA 0.530 4.850 4.320 0.000 0.000 0.251 6 K C 0.608 177.204 176.600 -0.007 0.000 1.012 6 K CA -0.195 56.088 56.287 -0.007 0.000 0.920 6 K CB 0.856 33.343 32.500 -0.022 0.000 1.033 6 K HN 0.185 nan 8.250 nan 0.000 0.478 7 S N 0.980 116.672 115.700 -0.014 0.000 2.531 7 S HA 0.157 4.628 4.470 0.000 0.000 0.279 7 S C 0.031 174.611 174.600 -0.033 0.000 1.305 7 S CA -0.608 57.587 58.200 -0.009 0.000 1.058 7 S CB 0.714 63.910 63.200 -0.007 0.000 0.899 7 S HN 0.585 nan 8.310 nan 0.000 0.493 8 A N 5.417 128.236 122.820 -0.002 0.000 2.524 8 A HA 0.362 4.683 4.320 0.000 0.000 0.250 8 A C -2.125 175.444 177.584 -0.026 0.000 1.078 8 A CA -1.048 50.975 52.037 -0.024 0.000 0.761 8 A CB -0.657 18.465 19.000 0.204 0.000 1.012 8 A HN 0.512 nan 8.150 nan 0.000 0.500 9 P HA 0.006 nan 4.420 nan 0.000 0.264 9 P C -0.227 177.201 177.300 0.212 0.000 1.183 9 P CA 0.273 63.370 63.100 -0.005 0.000 0.763 9 P CB 0.128 31.762 31.700 -0.111 0.000 0.807 10 Y N 4.941 125.274 120.300 0.054 0.000 2.805 10 Y HA 0.201 4.752 4.550 0.000 0.000 0.337 10 Y C -0.141 175.830 175.900 0.119 0.000 1.252 10 Y CA 0.282 58.374 58.100 -0.013 0.000 1.515 10 Y CB -0.164 38.281 38.460 -0.025 0.000 1.305 10 Y HN 0.296 nan 8.280 nan 0.000 0.600 11 F N 1.843 121.377 119.950 -0.692 0.000 2.626 11 F HA 0.672 5.199 4.527 0.001 0.000 0.311 11 F C -1.046 174.261 175.800 -0.820 0.000 1.088 11 F CA -1.347 56.333 58.000 -0.532 0.000 0.949 11 F CB 1.508 40.410 39.000 -0.163 0.000 1.322 11 F HN 0.328 nan 8.300 nan 0.000 0.461 12 S N 2.926 118.508 115.700 -0.196 0.000 2.737 12 S HA 0.748 5.219 4.470 0.000 0.000 0.269 12 S C -1.773 172.864 174.600 0.062 0.000 1.150 12 S CA -0.400 57.760 58.200 -0.066 0.000 1.077 12 S CB 0.255 63.437 63.200 -0.030 0.000 1.075 12 S HN 0.768 nan 8.310 nan 0.000 0.476 13 L N 5.711 126.996 121.223 0.103 0.000 2.408 13 L HA 0.661 5.001 4.340 0.000 0.000 0.268 13 L C -2.415 174.468 176.870 0.022 0.000 0.986 13 L CA -2.355 52.493 54.840 0.013 0.000 0.820 13 L CB 2.923 44.939 42.059 -0.071 0.000 1.303 13 L HN 0.438 nan 8.230 nan 0.000 0.411 14 P HA 0.156 nan 4.420 nan 0.000 0.284 14 P C -1.234 176.114 177.300 0.080 0.000 1.253 14 P CA -0.447 62.679 63.100 0.043 0.000 0.800 14 P CB 0.948 32.681 31.700 0.054 0.000 0.961 15 N N 1.645 120.444 118.700 0.165 0.000 2.431 15 N HA 0.034 4.774 4.740 0.000 0.000 0.289 15 N C 0.787 176.536 175.510 0.399 0.000 1.277 15 N CA -0.143 53.069 53.050 0.270 0.000 0.972 15 N CB -0.332 38.269 38.487 0.190 0.000 1.143 15 N HN 0.327 nan 8.380 nan 0.000 0.578 16 E N -1.001 119.408 120.200 0.349 0.000 2.333 16 E HA -0.114 4.236 4.350 0.000 0.000 0.198 16 E C 0.439 177.154 176.600 0.191 0.000 1.007 16 E CA 1.032 57.580 56.400 0.246 0.000 0.845 16 E CB -0.066 29.603 29.700 -0.051 0.000 0.766 16 E HN 0.490 nan 8.360 nan 0.000 0.507 17 K N -1.021 119.469 120.400 0.150 0.000 2.372 17 K HA 0.150 4.471 4.320 0.000 0.000 0.200 17 K C 0.730 177.400 176.600 0.118 0.000 1.022 17 K CA 0.443 56.795 56.287 0.109 0.000 1.125 17 K CB 1.237 33.777 32.500 0.067 0.000 0.855 17 K HN 0.172 nan 8.250 nan 0.000 0.524 18 G N 1.125 110.019 108.800 0.157 0.000 2.179 18 G HA2 -0.326 3.634 3.960 0.000 0.000 0.260 18 G HA3 -0.326 3.634 3.960 0.000 0.000 0.260 18 G C -0.189 174.772 174.900 0.101 0.000 0.977 18 G CA 0.120 45.300 45.100 0.132 0.000 0.641 18 G HN 0.395 nan 8.290 nan 0.000 0.533 19 E N 0.980 121.238 120.200 0.095 0.000 2.259 19 E HA 0.393 4.743 4.350 0.000 0.000 0.281 19 E C 0.236 176.887 176.600 0.085 0.000 1.037 19 E CA -0.546 55.900 56.400 0.076 0.000 0.854 19 E CB 0.308 30.044 29.700 0.059 0.000 1.051 19 E HN 0.304 nan 8.360 nan 0.000 0.409 20 K N 4.329 124.775 120.400 0.077 0.000 2.379 20 K HA 0.234 4.554 4.320 0.000 0.000 0.284 20 K C -0.411 176.249 176.600 0.099 0.000 1.044 20 K CA -0.013 56.325 56.287 0.084 0.000 0.974 20 K CB 0.623 33.170 32.500 0.078 0.000 0.962 20 K HN 0.424 nan 8.250 nan 0.000 0.474 21 L N 1.775 123.085 121.223 0.146 0.000 2.334 21 L HA 0.436 4.776 4.340 0.000 0.000 0.276 21 L C -0.133 176.885 176.870 0.247 0.000 1.014 21 L CA -0.598 54.371 54.840 0.215 0.000 0.815 21 L CB 2.028 44.291 42.059 0.341 0.000 1.268 21 L HN 0.612 nan 8.230 nan 0.000 0.428 22 S N 0.201 115.993 115.700 0.153 0.000 2.704 22 S HA 0.419 4.889 4.470 0.000 0.000 0.296 22 S C 0.596 175.154 174.600 -0.070 0.000 1.138 22 S CA -0.793 57.277 58.200 -0.216 0.000 0.875 22 S CB 2.369 65.438 63.200 -0.218 0.000 1.151 22 S HN 0.611 nan 8.310 nan 0.000 0.500 23 R N 1.187 121.414 120.500 -0.455 0.000 2.120 23 R HA -0.079 4.261 4.340 0.000 0.000 0.234 23 R C 1.744 178.097 176.300 0.088 0.000 1.123 23 R CA 1.746 57.789 56.100 -0.094 0.000 0.975 23 R CB -0.366 29.819 30.300 -0.192 0.000 0.866 23 R HN 0.682 nan 8.270 nan 0.000 0.446 24 S N -0.472 115.246 115.700 0.030 0.000 2.660 24 S HA 0.199 4.670 4.470 0.000 0.000 0.223 24 S C 0.576 175.209 174.600 0.055 0.000 0.963 24 S CA -0.027 58.205 58.200 0.053 0.000 0.932 24 S CB 0.154 63.383 63.200 0.048 0.000 0.775 24 S HN 0.346 nan 8.310 nan 0.000 0.531 25 A N 1.423 124.289 122.820 0.077 0.000 2.425 25 A HA 0.346 4.666 4.320 0.000 0.000 0.242 25 A C 1.062 178.613 177.584 -0.055 0.000 1.077 25 A CA -0.317 51.713 52.037 -0.012 0.000 0.781 25 A CB 0.073 19.018 19.000 -0.090 0.000 1.020 25 A HN 0.465 nan 8.150 nan 0.000 0.494 26 E N -0.008 120.141 120.200 -0.085 0.000 2.204 26 E HA -0.192 4.158 4.350 0.000 0.000 0.194 26 E C 2.056 178.590 176.600 -0.109 0.000 0.989 26 E CA 1.439 57.798 56.400 -0.068 0.000 0.824 26 E CB -0.062 29.606 29.700 -0.052 0.000 0.756 26 E HN 0.746 nan 8.360 nan 0.000 0.477 27 R N -0.291 120.055 120.500 -0.256 0.000 2.235 27 R HA -0.073 4.268 4.340 0.000 0.000 0.213 27 R C 0.890 177.054 176.300 -0.227 0.000 1.059 27 R CA 1.111 57.013 56.100 -0.329 0.000 0.997 27 R CB -0.014 29.957 30.300 -0.548 0.000 0.884 27 R HN 0.126 nan 8.270 nan 0.000 0.462 28 F N 1.538 121.492 119.950 0.006 0.000 2.711 28 F HA 0.269 4.796 4.527 0.000 0.000 0.296 28 F C 0.529 176.322 175.800 -0.011 0.000 1.096 28 F CA -0.955 57.043 58.000 -0.003 0.000 1.280 28 F CB -0.141 38.870 39.000 0.018 0.000 1.060 28 F HN -0.081 nan 8.300 nan 0.000 0.608 29 R N 1.406 121.997 120.500 0.152 0.000 2.570 29 R HA 0.106 4.447 4.340 0.000 0.000 0.277 29 R C 0.246 176.575 176.300 0.048 0.000 1.039 29 R CA 0.198 56.346 56.100 0.081 0.000 1.065 29 R CB -0.130 30.197 30.300 0.045 0.000 0.964 29 R HN 0.160 nan 8.270 nan 0.000 0.428 30 N N 0.987 119.697 118.700 0.017 0.000 2.758 30 N HA -0.190 4.550 4.740 0.000 0.000 0.248 30 N C -1.455 174.043 175.510 -0.021 0.000 1.076 30 N CA 0.955 53.995 53.050 -0.016 0.000 0.696 30 N CB -0.323 38.162 38.487 -0.004 0.000 0.979 30 N HN 0.797 nan 8.380 nan 0.000 0.550 31 R N -0.207 120.281 120.500 -0.021 0.000 2.837 31 R HA 0.323 4.663 4.340 0.000 0.000 0.271 31 R C -0.675 175.590 176.300 -0.058 0.000 0.993 31 R CA -0.748 55.359 56.100 0.011 0.000 0.931 31 R CB 0.842 31.194 30.300 0.088 0.000 1.206 31 R HN 0.080 nan 8.270 nan 0.000 0.474 32 Y N 1.392 121.733 120.300 0.069 0.000 2.526 32 Y HA 0.152 4.702 4.550 0.000 0.000 0.330 32 Y C 0.162 176.043 175.900 -0.031 0.000 1.156 32 Y CA -0.009 58.133 58.100 0.069 0.000 1.419 32 Y CB 0.503 39.052 38.460 0.148 0.000 1.250 32 Y HN 0.223 nan 8.280 nan 0.000 0.540 33 L N 5.721 126.977 121.223 0.055 0.000 2.372 33 L HA 0.485 4.825 4.340 0.000 0.000 0.274 33 L C -1.685 175.108 176.870 -0.128 0.000 0.988 33 L CA -0.916 53.832 54.840 -0.154 0.000 0.833 33 L CB 1.167 43.130 42.059 -0.160 0.000 1.236 33 L HN 0.566 nan 8.230 nan 0.000 0.410 34 L N 6.000 127.071 121.223 -0.254 0.000 2.260 34 L HA 0.501 4.841 4.340 0.000 0.000 0.289 34 L C -1.040 175.698 176.870 -0.220 0.000 1.057 34 L CA 0.133 54.888 54.840 -0.142 0.000 0.811 34 L CB 0.711 42.733 42.059 -0.062 0.000 1.184 34 L HN 0.587 nan 8.230 nan 0.000 0.429 35 L N 6.243 127.362 121.223 -0.173 0.000 2.282 35 L HA 0.473 4.813 4.340 0.000 0.000 0.288 35 L C -0.281 176.479 176.870 -0.184 0.000 1.033 35 L CA -0.563 54.099 54.840 -0.296 0.000 0.807 35 L CB 1.080 42.907 42.059 -0.387 0.000 1.209 35 L HN 0.697 nan 8.230 nan 0.000 0.423 36 N N 3.341 121.933 118.700 -0.180 0.000 2.443 36 N HA 0.317 5.057 4.740 0.000 0.000 0.269 36 N C -1.269 174.239 175.510 -0.003 0.000 0.985 36 N CA -0.495 52.552 53.050 -0.005 0.000 0.921 36 N CB 1.401 39.923 38.487 0.057 0.000 1.195 36 N HN 0.213 nan 8.380 nan 0.000 0.492 37 F N 2.812 122.815 119.950 0.088 0.000 2.420 37 F HA 0.464 4.991 4.527 0.000 0.000 0.352 37 F C 0.510 176.422 175.800 0.187 0.000 1.108 37 F CA -0.277 57.770 58.000 0.079 0.000 1.162 37 F CB 0.700 39.676 39.000 -0.040 0.000 1.118 37 F HN 0.523 nan 8.300 nan 0.000 0.510 38 W N 1.880 123.191 121.300 0.017 0.000 2.874 38 W HA 0.861 5.521 4.660 0.000 0.000 0.403 38 W C -2.108 174.282 176.519 -0.216 0.000 1.144 38 W CA -1.817 55.479 57.345 -0.082 0.000 1.175 38 W CB 1.218 30.654 29.460 -0.039 0.000 1.483 38 W HN 0.699 nan 8.180 nan 0.000 0.591 39 A N 0.519 122.980 122.820 -0.598 0.000 2.589 39 A HA 0.475 4.795 4.320 0.000 0.000 0.296 39 A C 0.514 177.692 177.584 -0.675 0.000 1.062 39 A CA 0.145 51.497 52.037 -1.140 0.000 0.686 39 A CB 1.104 19.071 19.000 -1.722 0.000 1.282 39 A HN 1.223 nan 8.150 nan 0.000 0.404 40 S N 0.806 116.204 115.700 -0.504 0.000 2.419 40 S HA -0.148 4.322 4.470 0.000 0.000 0.233 40 S C 1.350 175.980 174.600 0.049 0.000 1.016 40 S CA 1.716 59.936 58.200 0.034 0.000 0.974 40 S CB -0.595 62.707 63.200 0.170 0.000 0.786 40 S HN 1.227 nan 8.310 nan 0.000 0.492 41 W N -0.414 120.913 121.300 0.045 0.000 3.077 41 W HA 0.327 4.988 4.660 0.001 0.000 0.245 41 W C 1.115 177.670 176.519 0.060 0.000 1.316 41 W CA -0.360 57.013 57.345 0.046 0.000 1.537 41 W CB -1.330 28.140 29.460 0.017 0.000 1.131 41 W HN 0.317 nan 8.180 nan 0.000 0.695 42 C N 1.161 120.403 119.300 -0.096 0.000 2.799 42 C HA 0.103 4.563 4.460 0.000 0.000 0.267 42 C C 0.718 175.746 174.990 0.064 0.000 1.257 42 C CA 0.088 59.092 59.018 -0.023 0.000 1.702 42 C CB -1.150 26.465 27.740 -0.208 0.000 1.934 42 C HN 0.034 nan 8.230 nan 0.000 0.594 43 D N 2.229 122.687 120.400 0.096 0.000 2.339 43 D HA 0.252 4.892 4.640 0.000 0.000 0.245 43 D C -1.784 174.570 176.300 0.091 0.000 1.115 43 D CA -0.633 53.431 54.000 0.106 0.000 0.917 43 D CB 0.418 41.298 40.800 0.134 0.000 1.192 43 D HN 0.261 nan 8.370 nan 0.000 0.428 44 P HA 0.210 nan 4.420 nan 0.000 0.278 44 P C -0.748 176.585 177.300 0.054 0.000 1.238 44 P CA -0.447 62.688 63.100 0.057 0.000 0.794 44 P CB 0.891 32.616 31.700 0.043 0.000 0.955 45 Q N 1.997 121.825 119.800 0.047 0.000 2.928 45 Q HA 0.183 4.523 4.340 0.000 0.000 0.353 45 Q C -1.827 174.189 176.000 0.027 0.000 0.870 45 Q CA -1.440 54.389 55.803 0.042 0.000 0.963 45 Q CB 1.559 30.330 28.738 0.056 0.000 1.419 45 Q HN 0.411 nan 8.270 nan 0.000 0.396 46 P HA -0.204 nan 4.420 nan 0.000 0.215 46 P C 1.126 178.435 177.300 0.014 0.000 1.157 46 P CA 1.480 64.590 63.100 0.016 0.000 0.863 46 P CB 0.352 32.061 31.700 0.015 0.000 0.787 47 E N 1.318 121.528 120.200 0.016 0.000 2.051 47 E HA -0.160 4.191 4.350 0.000 0.000 0.192 47 E C 2.111 178.719 176.600 0.013 0.000 0.991 47 E CA 1.810 58.217 56.400 0.013 0.000 0.799 47 E CB -1.621 28.087 29.700 0.013 0.000 0.748 47 E HN 0.193 nan 8.360 nan 0.000 0.449 48 A N 1.636 124.468 122.820 0.019 0.000 1.908 48 A HA -0.223 4.097 4.320 0.000 0.000 0.218 48 A C 2.084 179.679 177.584 0.018 0.000 1.181 48 A CA 1.878 53.928 52.037 0.021 0.000 0.627 48 A CB -1.032 17.989 19.000 0.036 0.000 0.818 48 A HN 0.472 nan 8.150 nan 0.000 0.445 49 N N -0.313 118.399 118.700 0.021 0.000 2.270 49 N HA 0.030 4.770 4.740 0.000 0.000 0.181 49 N C 1.916 177.451 175.510 0.043 0.000 1.016 49 N CA 0.721 53.795 53.050 0.040 0.000 0.870 49 N CB -0.187 38.308 38.487 0.012 0.000 0.979 49 N HN 0.508 nan 8.380 nan 0.000 0.431 50 A N 1.337 124.168 122.820 0.019 0.000 1.898 50 A HA -0.191 4.129 4.320 0.000 0.000 0.216 50 A C 2.090 179.672 177.584 -0.004 0.000 1.181 50 A CA 1.465 53.508 52.037 0.010 0.000 0.620 50 A CB -0.454 18.549 19.000 0.004 0.000 0.819 50 A HN 0.250 nan 8.150 nan 0.000 0.442 51 E N 0.310 120.502 120.200 -0.013 0.000 2.077 51 E HA -0.135 4.215 4.350 0.000 0.000 0.193 51 E C 1.822 178.382 176.600 -0.065 0.000 0.989 51 E CA 1.383 57.764 56.400 -0.031 0.000 0.800 51 E CB -0.422 29.264 29.700 -0.024 0.000 0.746 51 E HN 0.584 nan 8.360 nan 0.000 0.452 52 L N 0.029 121.199 121.223 -0.088 0.000 2.056 52 L HA -0.146 4.194 4.340 0.000 0.000 0.207 52 L C 2.527 179.224 176.870 -0.289 0.000 1.078 52 L CA 1.499 56.190 54.840 -0.249 0.000 0.749 52 L CB -0.351 41.524 42.059 -0.306 0.000 0.901 52 L HN 0.085 nan 8.230 nan 0.000 0.433 53 K N -0.246 120.119 120.400 -0.057 0.000 2.057 53 K HA -0.198 4.122 4.320 0.000 0.000 0.207 53 K C 2.241 178.836 176.600 -0.009 0.000 1.049 53 K CA 1.191 57.508 56.287 0.051 0.000 0.931 53 K CB -0.148 32.425 32.500 0.122 0.000 0.714 53 K HN 0.122 nan 8.250 nan 0.000 0.440 54 R N 1.005 121.487 120.500 -0.031 0.000 2.083 54 R HA -0.125 4.215 4.340 0.000 0.000 0.237 54 R C 2.096 178.360 176.300 -0.060 0.000 1.137 54 R CA 1.413 57.486 56.100 -0.044 0.000 0.951 54 R CB -0.248 30.025 30.300 -0.044 0.000 0.851 54 R HN 0.132 nan 8.270 nan 0.000 0.434 55 L N 0.403 121.595 121.223 -0.052 0.000 2.141 55 L HA -0.142 4.199 4.340 0.000 0.000 0.209 55 L C 2.220 179.140 176.870 0.084 0.000 1.094 55 L CA 1.239 56.090 54.840 0.019 0.000 0.763 55 L CB -0.492 41.572 42.059 0.010 0.000 0.908 55 L HN 0.322 nan 8.230 nan 0.000 0.437 56 N N 0.293 118.984 118.700 -0.014 0.000 2.216 56 N HA -0.157 4.583 4.740 0.000 0.000 0.183 56 N C 1.769 177.323 175.510 0.073 0.000 1.017 56 N CA 1.276 54.347 53.050 0.035 0.000 0.861 56 N CB 0.145 38.604 38.487 -0.045 0.000 0.986 56 N HN 0.161 nan 8.380 nan 0.000 0.428 57 K N 0.269 120.681 120.400 0.019 0.000 2.007 57 K HA -0.098 4.223 4.320 0.000 0.000 0.206 57 K C 1.889 178.448 176.600 -0.070 0.000 1.047 57 K CA 1.083 57.366 56.287 -0.006 0.000 0.937 57 K CB -0.216 32.272 32.500 -0.021 0.000 0.718 57 K HN 0.281 nan 8.250 nan 0.000 0.438 58 E N 0.019 120.118 120.200 -0.167 0.000 2.130 58 E HA -0.200 4.150 4.350 0.000 0.000 0.196 58 E C 0.657 176.943 176.600 -0.523 0.000 0.998 58 E CA 1.403 57.561 56.400 -0.402 0.000 0.806 58 E CB 0.112 29.435 29.700 -0.628 0.000 0.738 58 E HN 0.352 nan 8.360 nan 0.000 0.459 59 Y N -0.313 119.959 120.300 -0.047 0.000 2.607 59 Y HA 0.201 4.751 4.550 0.000 0.000 0.266 59 Y C 1.584 177.542 175.900 0.098 0.000 1.178 59 Y CA -0.264 57.828 58.100 -0.013 0.000 1.226 59 Y CB 0.282 38.655 38.460 -0.145 0.000 1.144 59 Y HN -0.092 nan 8.280 nan 0.000 0.528 60 K N 1.227 121.714 120.400 0.145 0.000 2.089 60 K HA -0.243 4.077 4.320 0.000 0.000 0.210 60 K C 1.286 177.963 176.600 0.129 0.000 1.048 60 K CA 1.900 58.267 56.287 0.133 0.000 0.926 60 K CB 0.088 32.631 32.500 0.072 0.000 0.714 60 K HN 0.286 nan 8.250 nan 0.000 0.448 61 K N 0.030 120.492 120.400 0.104 0.000 2.367 61 K HA 0.046 4.366 4.320 0.000 0.000 0.194 61 K C 0.250 176.921 176.600 0.117 0.000 1.027 61 K CA -0.273 56.068 56.287 0.089 0.000 1.075 61 K CB 0.242 32.773 32.500 0.051 0.000 0.845 61 K HN 0.076 nan 8.250 nan 0.000 0.529 62 N N 2.180 120.985 118.700 0.176 0.000 2.405 62 N HA -0.019 4.721 4.740 0.000 0.000 0.260 62 N C 0.318 175.947 175.510 0.199 0.000 1.152 62 N CA 0.307 53.476 53.050 0.199 0.000 0.948 62 N CB 0.765 39.425 38.487 0.288 0.000 1.111 62 N HN -0.080 nan 8.380 nan 0.000 0.485 63 K N 2.364 122.852 120.400 0.146 0.000 2.504 63 K HA -0.057 4.264 4.320 0.000 0.000 0.195 63 K C 0.691 177.380 176.600 0.148 0.000 1.036 63 K CA 0.348 56.711 56.287 0.127 0.000 0.984 63 K CB -0.021 32.533 32.500 0.089 0.000 0.788 63 K HN 0.599 nan 8.250 nan 0.000 0.488 64 N N -0.245 118.570 118.700 0.192 0.000 2.251 64 N HA 0.016 4.757 4.740 0.000 0.000 0.217 64 N C -1.174 174.546 175.510 0.350 0.000 1.124 64 N CA -0.163 53.026 53.050 0.233 0.000 0.843 64 N CB 0.370 39.001 38.487 0.241 0.000 1.024 64 N HN -0.088 nan 8.380 nan 0.000 0.501 65 F N 0.763 120.777 119.950 0.108 0.000 2.581 65 F HA 0.646 5.173 4.527 0.000 0.000 0.311 65 F C -1.164 174.694 175.800 0.098 0.000 1.113 65 F CA -0.650 57.394 58.000 0.073 0.000 0.935 65 F CB 1.543 40.514 39.000 -0.049 0.000 1.232 65 F HN -0.114 nan 8.300 nan 0.000 0.445 69 G N 5.230 114.168 108.800 0.231 0.000 2.355 69 G HA2 0.585 4.545 3.960 0.000 0.000 0.276 69 G HA3 0.585 4.545 3.960 0.000 0.000 0.276 69 G C -0.577 174.392 174.900 0.115 0.000 1.198 69 G CA -0.305 44.941 45.100 0.243 0.000 0.876 69 G HN 0.599 nan 8.290 nan 0.000 0.478 70 I N 2.000 122.506 120.570 -0.106 0.000 2.382 70 I HA 0.240 4.410 4.170 0.000 0.000 0.286 70 I C 0.372 176.318 176.117 -0.284 0.000 1.002 70 I CA -0.478 60.604 61.300 -0.363 0.000 1.135 70 I CB 1.862 39.304 38.000 -0.929 0.000 1.288 70 I HN 0.437 nan 8.210 nan 0.000 0.448 71 S N 6.174 121.621 115.700 -0.422 0.000 2.541 71 S HA 0.517 4.987 4.470 0.000 0.000 0.283 71 S C 0.487 174.726 174.600 -0.601 0.000 1.196 71 S CA -0.649 57.040 58.200 -0.851 0.000 1.062 71 S CB 0.959 63.536 63.200 -1.038 0.000 1.009 71 S HN 0.603 nan 8.310 nan 0.000 0.502 72 L N 3.105 124.029 121.223 -0.498 0.000 2.728 72 L HA 0.278 4.619 4.340 0.000 0.000 0.235 72 L C 0.323 177.216 176.870 0.039 0.000 1.197 72 L CA -0.191 54.544 54.840 -0.175 0.000 0.992 72 L CB -0.413 41.661 42.059 0.026 0.000 1.263 72 L HN 0.605 nan 8.230 nan 0.000 0.484 73 D N 1.315 121.599 120.400 -0.192 0.000 2.390 73 D HA 0.029 4.669 4.640 0.000 0.000 0.236 73 D C 1.241 177.654 176.300 0.188 0.000 1.189 73 D CA 0.527 54.591 54.000 0.107 0.000 0.887 73 D CB 1.887 42.699 40.800 0.020 0.000 1.198 73 D HN 0.259 nan 8.370 nan 0.000 0.444 74 I N -2.211 118.525 120.570 0.277 0.000 4.227 74 I HA 0.274 4.444 4.170 0.000 0.000 0.334 74 I C 0.071 176.305 176.117 0.195 0.000 1.341 74 I CA -0.284 61.160 61.300 0.241 0.000 1.123 74 I CB 0.714 38.766 38.000 0.087 0.000 1.097 74 I HN -0.036 nan 8.210 nan 0.000 0.399 75 D N 1.753 122.260 120.400 0.179 0.000 2.696 75 D HA 0.231 4.872 4.640 0.000 0.000 0.251 75 D C 1.063 177.379 176.300 0.026 0.000 1.188 75 D CA -0.663 53.330 54.000 -0.012 0.000 0.876 75 D CB 1.847 42.672 40.800 0.041 0.000 1.334 75 D HN 0.155 nan 8.370 nan 0.000 0.540 76 R N 3.224 123.536 120.500 -0.314 0.000 2.115 76 R HA -0.122 4.219 4.340 0.000 0.000 0.226 76 R C 1.223 177.624 176.300 0.168 0.000 1.100 76 R CA 1.310 57.359 56.100 -0.084 0.000 0.980 76 R CB 0.062 30.041 30.300 -0.536 0.000 0.875 76 R HN 0.428 nan 8.270 nan 0.000 0.445 77 E N 1.089 121.320 120.200 0.051 0.000 2.051 77 E HA -0.145 4.205 4.350 0.000 0.000 0.192 77 E C 1.868 178.543 176.600 0.124 0.000 0.991 77 E CA 1.921 58.364 56.400 0.072 0.000 0.799 77 E CB -0.271 29.446 29.700 0.027 0.000 0.748 77 E HN 0.446 nan 8.360 nan 0.000 0.449 78 A N 0.147 123.059 122.820 0.153 0.000 1.877 78 A HA -0.169 4.151 4.320 0.000 0.000 0.216 78 A C 2.122 179.861 177.584 0.258 0.000 1.186 78 A CA 1.616 53.763 52.037 0.183 0.000 0.620 78 A CB -1.409 17.708 19.000 0.194 0.000 0.822 78 A HN 0.648 nan 8.150 nan 0.000 0.443 79 W N 1.258 122.628 121.300 0.116 0.000 2.315 79 W HA -0.189 4.471 4.660 0.000 0.000 0.323 79 W C 2.029 178.654 176.519 0.175 0.000 1.233 79 W CA 2.061 59.487 57.345 0.135 0.000 1.267 79 W CB -0.276 29.314 29.460 0.215 0.000 1.160 79 W HN 0.388 nan 8.180 nan 0.000 0.474 80 E N -0.591 119.649 120.200 0.067 0.000 2.110 80 E HA -0.180 4.170 4.350 0.000 0.000 0.193 80 E C 2.041 178.589 176.600 -0.087 0.000 0.988 80 E CA 2.228 58.528 56.400 -0.167 0.000 0.804 80 E CB -1.036 28.614 29.700 -0.083 0.000 0.745 80 E HN 0.304 nan 8.360 nan 0.000 0.458 81 T N 1.345 115.905 114.554 0.010 0.000 2.746 81 T HA -0.121 4.229 4.350 0.000 0.000 0.267 81 T C 1.968 176.676 174.700 0.013 0.000 1.039 81 T CA 1.534 63.642 62.100 0.012 0.000 1.142 81 T CB -0.186 68.708 68.868 0.044 0.000 0.866 81 T HN 0.287 nan 8.240 nan 0.000 0.444 82 A N 0.886 123.752 122.820 0.076 0.000 1.930 82 A HA 0.043 4.363 4.320 0.000 0.000 0.217 82 A C 2.266 179.825 177.584 -0.042 0.000 1.175 82 A CA 0.957 53.054 52.037 0.100 0.000 0.627 82 A CB -0.717 18.476 19.000 0.321 0.000 0.815 82 A HN 0.514 nan 8.150 nan 0.000 0.443 83 I N -0.367 120.133 120.570 -0.116 0.000 2.208 83 I HA -0.280 3.890 4.170 0.000 0.000 0.245 83 I C 2.299 178.264 176.117 -0.254 0.000 1.097 83 I CA 1.336 62.453 61.300 -0.306 0.000 1.363 83 I CB -0.139 37.592 38.000 -0.449 0.000 1.051 83 I HN 0.163 nan 8.210 nan 0.000 0.413 84 K N 0.900 121.195 120.400 -0.174 0.000 2.007 84 K HA -0.153 4.167 4.320 0.000 0.000 0.206 84 K C 1.941 178.480 176.600 -0.102 0.000 1.047 84 K CA 1.251 57.459 56.287 -0.132 0.000 0.937 84 K CB -0.719 31.724 32.500 -0.095 0.000 0.718 84 K HN 0.250 nan 8.250 nan 0.000 0.438 85 K N 1.058 121.413 120.400 -0.074 0.000 2.152 85 K HA -0.158 4.162 4.320 0.000 0.000 0.206 85 K C 0.361 176.919 176.600 -0.069 0.000 1.048 85 K CA 1.792 58.047 56.287 -0.052 0.000 0.933 85 K CB 0.075 32.562 32.500 -0.021 0.000 0.721 85 K HN -0.030 nan 8.250 nan 0.000 0.447 86 D N 0.056 120.389 120.400 -0.112 0.000 2.369 86 D HA 0.036 4.676 4.640 0.000 0.000 0.211 86 D C -0.529 175.673 176.300 -0.162 0.000 1.077 86 D CA 0.425 54.347 54.000 -0.130 0.000 0.842 86 D CB 0.664 41.357 40.800 -0.178 0.000 0.947 86 D HN 0.146 nan 8.370 nan 0.000 0.509 87 T N 1.005 115.457 114.554 -0.170 0.000 3.882 87 T HA -0.201 4.149 4.350 0.000 0.000 0.366 87 T C 0.134 174.659 174.700 -0.291 0.000 0.760 87 T CA 0.001 61.997 62.100 -0.173 0.000 1.931 87 T CB -1.243 67.575 68.868 -0.083 0.000 1.807 87 T HN 0.060 nan 8.240 nan 0.000 0.790 88 L N 2.326 123.240 121.223 -0.516 0.000 2.382 88 L HA 0.235 4.575 4.340 0.000 0.000 0.259 88 L C 1.762 178.067 176.870 -0.941 0.000 1.291 88 L CA 0.588 54.798 54.840 -1.051 0.000 1.176 88 L CB -0.411 40.979 42.059 -1.115 0.000 1.373 88 L HN 0.596 nan 8.230 nan 0.000 0.426 89 S N -0.081 115.298 115.700 -0.535 0.000 2.496 89 S HA -0.049 4.421 4.470 0.000 0.000 0.224 89 S C 0.615 175.178 174.600 -0.062 0.000 0.996 89 S CA -0.608 57.472 58.200 -0.200 0.000 0.927 89 S CB -0.423 62.768 63.200 -0.016 0.000 0.774 89 S HN 0.543 nan 8.310 nan 0.000 0.524 90 W N 1.914 123.186 121.300 -0.047 0.000 1.966 90 W HA 0.530 5.190 4.660 0.000 0.000 0.367 90 W C -0.320 176.202 176.519 0.004 0.000 1.451 90 W CA -1.054 56.284 57.345 -0.012 0.000 1.538 90 W CB -0.125 29.326 29.460 -0.014 0.000 1.251 90 W HN -0.190 nan 8.180 nan 0.000 0.671 91 D N 1.556 122.123 120.400 0.279 0.000 2.488 91 D HA -0.039 4.601 4.640 0.000 0.000 0.238 91 D C -0.105 176.279 176.300 0.140 0.000 1.138 91 D CA 0.732 54.854 54.000 0.204 0.000 0.873 91 D CB 0.685 41.706 40.800 0.369 0.000 1.183 91 D HN 0.281 nan 8.370 nan 0.000 0.458 92 Q N 1.077 120.949 119.800 0.121 0.000 2.304 92 Q HA 0.461 4.802 4.340 0.000 0.000 0.270 92 Q C -0.408 175.855 176.000 0.440 0.000 1.035 92 Q CA -0.884 55.056 55.803 0.229 0.000 0.781 92 Q CB 2.276 31.061 28.738 0.078 0.000 1.261 92 Q HN 0.355 nan 8.270 nan 0.000 0.444 93 V N -1.715 118.420 119.914 0.367 0.000 3.102 93 V HA 0.949 5.070 4.120 0.000 0.000 0.312 93 V C -0.662 175.232 176.094 -0.333 0.000 1.135 93 V CA -0.879 61.490 62.300 0.115 0.000 1.022 93 V CB 2.329 34.127 31.823 -0.041 0.000 1.056 93 V HN 0.903 nan 8.190 nan 0.000 0.436 94 C N 2.852 121.676 119.300 -0.793 0.000 3.218 94 C HA 0.596 5.056 4.460 0.000 0.000 0.420 94 C C -0.437 173.768 174.990 -1.308 0.000 0.987 94 C CA 0.351 58.587 59.018 -1.304 0.000 1.196 94 C CB 1.284 27.560 27.740 -2.440 0.000 1.576 94 C HN 1.230 nan 8.230 nan 0.000 0.594 95 D N 2.176 122.011 120.400 -0.941 0.000 2.395 95 D HA 0.194 4.835 4.640 0.000 0.000 0.213 95 D C 0.501 176.499 176.300 -0.503 0.000 1.110 95 D CA -0.199 53.432 54.000 -0.615 0.000 0.835 95 D CB -0.375 40.270 40.800 -0.259 0.000 0.965 95 D HN 0.556 nan 8.370 nan 0.000 0.505 96 F N 0.557 120.360 119.950 -0.245 0.000 3.074 96 F HA -0.236 4.291 4.527 0.000 0.000 0.287 96 F C 1.406 177.147 175.800 -0.098 0.000 0.932 96 F CA 0.904 58.801 58.000 -0.172 0.000 0.995 96 F CB -2.798 36.119 39.000 -0.139 0.000 0.966 96 F HN 0.215 nan 8.300 nan 0.000 0.721 97 T N -2.611 111.913 114.554 -0.050 0.000 3.037 97 T HA 0.534 4.885 4.350 0.000 0.000 0.251 97 T C 1.517 176.221 174.700 0.007 0.000 1.079 97 T CA 0.654 62.749 62.100 -0.009 0.000 1.067 97 T CB 0.498 69.352 68.868 -0.023 0.000 0.948 97 T HN 1.711 nan 8.240 nan 0.000 0.496 98 G N 1.808 110.620 108.800 0.020 0.000 2.553 98 G HA2 -0.200 3.760 3.960 0.000 0.000 0.242 98 G HA3 -0.200 3.760 3.960 0.000 0.000 0.242 98 G C 0.282 175.244 174.900 0.103 0.000 1.277 98 G CA -0.257 44.897 45.100 0.090 0.000 0.910 98 G HN 0.291 nan 8.290 nan 0.000 0.576 99 L N 0.799 122.088 121.223 0.110 0.000 2.137 99 L HA -0.048 4.292 4.340 0.000 0.000 0.213 99 L C 2.949 179.841 176.870 0.037 0.000 1.085 99 L CA 2.800 57.692 54.840 0.087 0.000 0.760 99 L CB -0.971 41.095 42.059 0.012 0.000 0.893 99 L HN 0.608 nan 8.230 nan 0.000 0.434 100 S N -1.349 114.360 115.700 0.015 0.000 2.660 100 S HA 0.003 4.473 4.470 0.000 0.000 0.223 100 S C 0.977 175.584 174.600 0.012 0.000 0.963 100 S CA 0.110 58.315 58.200 0.008 0.000 0.932 100 S CB -0.381 62.818 63.200 -0.001 0.000 0.775 100 S HN 0.482 nan 8.310 nan 0.000 0.531 101 S N 1.657 117.366 115.700 0.015 0.000 2.546 101 S HA -0.006 4.464 4.470 0.000 0.000 0.290 101 S C 1.286 175.900 174.600 0.025 0.000 1.262 101 S CA -0.315 57.891 58.200 0.010 0.000 1.083 101 S CB 0.637 63.841 63.200 0.005 0.000 0.859 101 S HN 0.354 nan 8.310 nan 0.000 0.495 102 E N 3.873 124.092 120.200 0.033 0.000 2.118 102 E HA -0.109 4.241 4.350 0.000 0.000 0.195 102 E C 1.810 178.466 176.600 0.095 0.000 0.992 102 E CA 2.348 58.781 56.400 0.055 0.000 0.804 102 E CB -0.607 29.129 29.700 0.059 0.000 0.741 102 E HN 0.851 nan 8.360 nan 0.000 0.458 103 T N 0.027 114.649 114.554 0.113 0.000 2.737 103 T HA -0.086 4.265 4.350 0.000 0.000 0.265 103 T C 1.906 176.733 174.700 0.213 0.000 1.038 103 T CA 1.483 63.709 62.100 0.210 0.000 1.144 103 T CB -0.570 68.392 68.868 0.156 0.000 0.866 103 T HN 0.316 nan 8.240 nan 0.000 0.434 104 A N 2.022 124.886 122.820 0.074 0.000 1.908 104 A HA -0.163 4.157 4.320 0.000 0.000 0.218 104 A C 2.210 179.751 177.584 -0.072 0.000 1.181 104 A CA 2.240 54.195 52.037 -0.136 0.000 0.627 104 A CB -0.596 18.336 19.000 -0.113 0.000 0.818 104 A HN 0.454 nan 8.150 nan 0.000 0.445 105 K N 0.079 120.477 120.400 -0.003 0.000 2.002 105 K HA -0.180 4.141 4.320 0.000 0.000 0.209 105 K C 2.098 178.706 176.600 0.013 0.000 1.048 105 K CA 2.173 58.461 56.287 0.001 0.000 0.930 105 K CB -0.500 32.008 32.500 0.013 0.000 0.714 105 K HN 0.595 nan 8.250 nan 0.000 0.438 106 Q N -1.169 118.665 119.800 0.057 0.000 2.170 106 Q HA -0.156 4.184 4.340 0.000 0.000 0.203 106 Q C 1.435 177.396 176.000 -0.065 0.000 0.976 106 Q CA 1.513 57.328 55.803 0.020 0.000 0.858 106 Q CB -0.132 28.641 28.738 0.059 0.000 0.907 106 Q HN 0.418 nan 8.270 nan 0.000 0.433 107 Y N -0.328 119.940 120.300 -0.054 0.000 2.529 107 Y HA 0.211 4.761 4.550 0.000 0.000 0.290 107 Y C 0.925 176.741 175.900 -0.141 0.000 1.177 107 Y CA 0.212 58.257 58.100 -0.093 0.000 1.305 107 Y CB 0.091 38.462 38.460 -0.149 0.000 1.047 107 Y HN 0.090 nan 8.280 nan 0.000 0.522 108 A N 0.326 123.125 122.820 -0.034 0.000 2.687 108 A HA -0.215 4.106 4.320 0.000 0.000 0.299 108 A C -0.051 177.480 177.584 -0.088 0.000 1.497 108 A CA 0.273 52.279 52.037 -0.053 0.000 0.751 108 A CB -2.458 16.519 19.000 -0.038 0.000 1.048 108 A HN 0.207 nan 8.150 nan 0.000 0.464 109 I N -0.128 120.339 120.570 -0.172 0.000 2.416 109 I HA 0.203 4.373 4.170 0.000 0.000 0.288 109 I C 1.425 177.468 176.117 -0.123 0.000 1.051 109 I CA 0.105 61.264 61.300 -0.235 0.000 1.375 109 I CB 0.955 38.640 38.000 -0.526 0.000 1.407 109 I HN 0.432 nan 8.210 nan 0.000 0.516 110 L N 4.403 125.582 121.223 -0.073 0.000 2.500 110 L HA 0.097 4.437 4.340 0.000 0.000 0.219 110 L C 0.944 177.810 176.870 -0.006 0.000 1.057 110 L CA 0.475 55.297 54.840 -0.030 0.000 0.854 110 L CB 0.133 42.183 42.059 -0.016 0.000 1.078 110 L HN 0.765 nan 8.230 nan 0.000 0.480 111 T N -2.151 112.400 114.554 -0.005 0.000 2.838 111 T HA 0.668 5.018 4.350 0.000 0.000 0.292 111 T C -0.796 173.915 174.700 0.018 0.000 1.113 111 T CA -0.661 61.453 62.100 0.022 0.000 1.008 111 T CB 2.096 70.982 68.868 0.031 0.000 1.259 111 T HN -0.113 nan 8.240 nan 0.000 0.520 112 L N 1.478 122.718 121.223 0.028 0.000 2.354 112 L HA 0.655 4.995 4.340 0.000 0.000 0.269 112 L C -2.162 174.732 176.870 0.039 0.000 1.005 112 L CA -2.284 52.571 54.840 0.024 0.000 0.819 112 L CB 2.301 44.322 42.059 -0.064 0.000 1.311 112 L HN 0.625 nan 8.230 nan 0.000 0.423 113 P HA 0.375 nan 4.420 nan 0.000 0.279 113 P C -1.042 176.324 177.300 0.110 0.000 1.252 113 P CA -0.340 62.831 63.100 0.118 0.000 0.811 113 P CB 1.563 33.344 31.700 0.136 0.000 1.035 114 T N 1.256 115.906 114.554 0.160 0.000 2.991 114 T HA 0.301 4.652 4.350 0.000 0.000 0.303 114 T C -0.565 174.258 174.700 0.204 0.000 1.015 114 T CA -0.584 61.597 62.100 0.135 0.000 1.007 114 T CB 0.545 69.454 68.868 0.068 0.000 1.034 114 T HN 0.330 nan 8.240 nan 0.000 0.446 115 N N 2.669 121.451 118.700 0.137 0.000 2.456 115 N HA 0.547 5.287 4.740 0.000 0.000 0.288 115 N C -0.796 174.794 175.510 0.133 0.000 1.059 115 N CA -0.765 52.360 53.050 0.125 0.000 0.946 115 N CB 1.092 39.618 38.487 0.065 0.000 1.150 115 N HN 0.370 nan 8.380 nan 0.000 0.479 116 I N 2.706 123.368 120.570 0.152 0.000 2.418 116 I HA 0.256 4.426 4.170 0.000 0.000 0.287 116 I C -0.746 175.440 176.117 0.115 0.000 1.008 116 I CA -0.674 60.723 61.300 0.161 0.000 1.104 116 I CB 1.399 39.558 38.000 0.265 0.000 1.264 116 I HN 0.400 nan 8.210 nan 0.000 0.438 117 L N 7.910 129.201 121.223 0.113 0.000 2.275 117 L HA 0.541 4.881 4.340 0.000 0.000 0.288 117 L C -0.856 176.099 176.870 0.141 0.000 1.046 117 L CA 0.001 54.911 54.840 0.116 0.000 0.805 117 L CB 0.856 42.981 42.059 0.109 0.000 1.193 117 L HN 0.395 nan 8.230 nan 0.000 0.426 118 L N 4.010 125.315 121.223 0.137 0.000 2.331 118 L HA 0.614 4.954 4.340 0.000 0.000 0.275 118 L C 0.471 177.414 176.870 0.122 0.000 1.022 118 L CA -0.724 54.193 54.840 0.128 0.000 0.812 118 L CB 1.879 44.005 42.059 0.113 0.000 1.257 118 L HN 0.768 nan 8.230 nan 0.000 0.435 119 S N 1.034 116.765 115.700 0.051 0.000 2.652 119 S HA 0.362 4.832 4.470 0.000 0.000 0.270 119 S C -2.025 172.435 174.600 -0.233 0.000 1.243 119 S CA -1.164 56.955 58.200 -0.136 0.000 0.999 119 S CB 1.295 64.450 63.200 -0.076 0.000 0.973 119 S HN 0.412 nan 8.310 nan 0.000 0.544 120 P HA -0.048 nan 4.420 nan 0.000 0.220 120 P C 1.031 178.248 177.300 -0.138 0.000 1.144 120 P CA 1.356 64.283 63.100 -0.288 0.000 0.800 120 P CB -0.256 31.228 31.700 -0.361 0.000 0.772 121 T N -6.045 108.440 114.554 -0.114 0.000 3.145 121 T HA 0.432 4.782 4.350 0.000 0.000 0.255 121 T C 1.313 175.998 174.700 -0.024 0.000 1.039 121 T CA 0.187 62.255 62.100 -0.054 0.000 0.928 121 T CB -0.546 68.297 68.868 -0.042 0.000 1.029 121 T HN 0.197 nan 8.240 nan 0.000 0.554 122 G N 1.449 110.238 108.800 -0.017 0.000 2.132 122 G HA2 -0.196 3.764 3.960 0.000 0.000 0.234 122 G HA3 -0.196 3.764 3.960 0.000 0.000 0.234 122 G C -0.108 174.813 174.900 0.036 0.000 0.989 122 G CA -0.401 44.712 45.100 0.022 0.000 0.676 122 G HN 0.517 nan 8.290 nan 0.000 0.522 123 K N 0.346 120.761 120.400 0.025 0.000 2.143 123 K HA 0.539 4.859 4.320 0.000 0.000 0.272 123 K C 0.900 177.539 176.600 0.065 0.000 1.001 123 K CA -0.888 55.421 56.287 0.035 0.000 0.915 123 K CB 1.154 33.669 32.500 0.024 0.000 1.047 123 K HN 0.316 nan 8.250 nan 0.000 0.458 124 I N 4.500 125.111 120.570 0.068 0.000 2.505 124 I HA -0.048 4.122 4.170 0.000 0.000 0.287 124 I C 1.350 177.516 176.117 0.081 0.000 1.104 124 I CA 0.131 61.486 61.300 0.091 0.000 1.387 124 I CB 0.273 38.321 38.000 0.080 0.000 1.404 124 I HN 0.371 nan 8.210 nan 0.000 0.528 125 L N 6.376 127.658 121.223 0.099 0.000 2.515 125 L HA 0.433 4.773 4.340 0.000 0.000 0.223 125 L C 0.734 177.649 176.870 0.074 0.000 1.079 125 L CA 0.128 55.023 54.840 0.092 0.000 0.857 125 L CB 0.078 42.214 42.059 0.128 0.000 1.050 125 L HN 0.730 nan 8.230 nan 0.000 0.476 126 A N 0.357 123.225 122.820 0.080 0.000 2.577 126 A HA 0.707 5.028 4.320 0.000 0.000 0.297 126 A C -1.099 176.530 177.584 0.075 0.000 1.060 126 A CA -0.588 51.487 52.037 0.063 0.000 0.697 126 A CB 1.314 20.344 19.000 0.050 0.000 1.281 126 A HN 0.070 nan 8.150 nan 0.000 0.402 127 R N 1.387 121.924 120.500 0.061 0.000 2.599 127 R HA 0.541 4.882 4.340 0.000 0.000 0.295 127 R C -1.083 175.248 176.300 0.051 0.000 0.963 127 R CA -0.675 55.464 56.100 0.066 0.000 0.883 127 R CB 1.510 31.842 30.300 0.053 0.000 1.171 127 R HN 0.823 nan 8.270 nan 0.000 0.450 128 D N 1.662 122.096 120.400 0.056 0.000 2.708 128 D HA -0.206 4.434 4.640 0.000 0.000 0.236 128 D C -0.846 175.477 176.300 0.038 0.000 1.146 128 D CA 0.710 54.738 54.000 0.046 0.000 0.662 128 D CB -0.535 40.285 40.800 0.033 0.000 1.059 128 D HN 0.510 nan 8.370 nan 0.000 0.428 129 I N 0.768 121.362 120.570 0.041 0.000 2.396 129 I HA 0.333 4.503 4.170 0.000 0.000 0.292 129 I C 0.235 176.365 176.117 0.022 0.000 0.999 129 I CA -0.217 61.099 61.300 0.027 0.000 1.310 129 I CB 0.542 38.558 38.000 0.025 0.000 1.404 129 I HN 0.221 nan 8.210 nan 0.000 0.496 130 Q N 5.525 125.333 119.800 0.012 0.000 2.738 130 Q HA 0.525 4.865 4.340 0.000 0.000 0.301 130 Q C -0.029 175.971 176.000 0.001 0.000 0.901 130 Q CA -0.369 55.439 55.803 0.008 0.000 0.756 130 Q CB 1.279 30.027 28.738 0.016 0.000 1.463 130 Q HN 0.878 nan 8.270 nan 0.000 0.432 131 G N 1.192 109.990 108.800 -0.002 0.000 2.582 131 G HA2 -0.393 3.567 3.960 0.000 0.000 0.288 131 G HA3 -0.393 3.567 3.960 0.000 0.000 0.288 131 G C 0.492 175.385 174.900 -0.011 0.000 1.247 131 G CA 0.780 45.877 45.100 -0.005 0.000 0.972 131 G HN 0.791 nan 8.290 nan 0.000 0.557 132 E N 0.327 120.521 120.200 -0.011 0.000 2.047 132 E HA 0.022 4.373 4.350 0.000 0.000 0.191 132 E C 3.064 179.653 176.600 -0.018 0.000 0.987 132 E CA 1.241 57.632 56.400 -0.015 0.000 0.799 132 E CB -0.313 29.379 29.700 -0.012 0.000 0.752 132 E HN 0.787 nan 8.360 nan 0.000 0.449 133 A N 1.567 124.380 122.820 -0.013 0.000 1.958 133 A HA -0.222 4.099 4.320 0.000 0.000 0.221 133 A C 2.194 179.765 177.584 -0.022 0.000 1.178 133 A CA 1.399 53.427 52.037 -0.015 0.000 0.642 133 A CB -0.545 18.451 19.000 -0.007 0.000 0.816 133 A HN 0.226 nan 8.150 nan 0.000 0.453 134 L N -0.802 120.408 121.223 -0.022 0.000 2.044 134 L HA -0.044 4.297 4.340 0.000 0.000 0.205 134 L C 2.489 179.327 176.870 -0.053 0.000 1.075 134 L CA 2.766 57.587 54.840 -0.033 0.000 0.747 134 L CB -1.133 40.912 42.059 -0.023 0.000 0.903 134 L HN 0.342 nan 8.230 nan 0.000 0.435 135 T N -0.226 114.304 114.554 -0.040 0.000 2.652 135 T HA -0.157 4.193 4.350 0.000 0.000 0.267 135 T C 1.713 176.386 174.700 -0.045 0.000 1.039 135 T CA 1.469 63.548 62.100 -0.036 0.000 1.153 135 T CB -1.065 67.788 68.868 -0.025 0.000 0.863 135 T HN 0.605 nan 8.240 nan 0.000 0.428 136 G N 1.391 110.166 108.800 -0.041 0.000 2.491 136 G HA2 -0.327 3.633 3.960 0.000 0.000 0.218 136 G HA3 -0.327 3.633 3.960 0.000 0.000 0.218 136 G C 1.569 176.429 174.900 -0.066 0.000 1.180 136 G CA 1.584 46.658 45.100 -0.044 0.000 0.774 136 G HN 0.457 nan 8.290 nan 0.000 0.562 137 K N 0.032 120.387 120.400 -0.075 0.000 2.097 137 K HA 0.126 4.447 4.320 0.000 0.000 0.206 137 K C 2.477 178.974 176.600 -0.171 0.000 1.049 137 K CA 0.792 57.020 56.287 -0.098 0.000 0.933 137 K CB -0.347 32.108 32.500 -0.076 0.000 0.717 137 K HN 0.359 nan 8.250 nan 0.000 0.442 138 L N 0.153 121.252 121.223 -0.208 0.000 2.217 138 L HA -0.071 4.269 4.340 0.000 0.000 0.211 138 L C 2.441 179.121 176.870 -0.317 0.000 1.107 138 L CA 0.919 55.532 54.840 -0.377 0.000 0.783 138 L CB -0.269 41.481 42.059 -0.515 0.000 0.919 138 L HN 0.186 nan 8.230 nan 0.000 0.442 139 K N 0.358 120.675 120.400 -0.139 0.000 2.002 139 K HA -0.243 4.077 4.320 0.000 0.000 0.209 139 K C 2.099 178.644 176.600 -0.091 0.000 1.048 139 K CA 1.652 57.906 56.287 -0.056 0.000 0.930 139 K CB -0.030 32.454 32.500 -0.025 0.000 0.714 139 K HN 0.246 nan 8.250 nan 0.000 0.438 140 E N 0.831 120.970 120.200 -0.102 0.000 2.049 140 E HA -0.240 4.110 4.350 0.000 0.000 0.198 140 E C 1.966 178.482 176.600 -0.139 0.000 1.007 140 E CA 1.454 57.797 56.400 -0.095 0.000 0.809 140 E CB -0.135 29.519 29.700 -0.077 0.000 0.749 140 E HN 0.308 nan 8.360 nan 0.000 0.450 141 L N 0.309 121.386 121.223 -0.244 0.000 2.217 141 L HA -0.037 4.303 4.340 0.000 0.000 0.211 141 L C 1.126 177.780 176.870 -0.360 0.000 1.107 141 L CA 0.009 54.623 54.840 -0.377 0.000 0.783 141 L CB -0.147 41.473 42.059 -0.731 0.000 0.919 141 L HN 0.160 nan 8.230 nan 0.000 0.442 142 L N 0.000 121.033 121.223 -0.316 0.000 2.949 142 L HA 0.000 4.340 4.340 0.000 0.000 0.249 142 L CA 0.000 54.702 54.840 -0.230 0.000 0.813 142 L CB 0.000 41.796 42.059 -0.438 0.000 0.961 142 L HN 0.000 nan 8.230 nan 0.000 0.502