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 2hil_1_E DATA FIRST_RESID 2 DATA SEQUENCE TLIELMIVIA IVGILAAVAL PAYQDYTARA QVSEAILLAE GQKSAVTEYY DATA SEQUENCE LNHGKWPENN TSAGVASSPT DIKGKYVKEV EVKNGVVTAT MLSSGVNNEI DATA SEQUENCE KGKKLSLWAR RENGSVKWFc GQPVTRTDDD TVADAKDGKE IDTKHLPSTc DATA SEQUENCE RDNFDAK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.699 174.700 -0.001 0.000 1.109 2 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 2 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 3 L N 2.567 123.789 121.223 -0.001 0.000 2.505 3 L HA 0.555 4.893 4.340 -0.003 0.000 0.279 3 L C 0.568 177.437 176.870 -0.002 0.000 1.211 3 L CA 0.204 55.043 54.840 -0.002 0.000 1.059 3 L CB -0.339 41.719 42.059 -0.002 0.000 1.340 3 L HN 0.565 nan 8.230 nan 0.000 0.447 4 I N 0.429 120.998 120.570 -0.002 0.000 4.403 4 I HA 0.073 4.242 4.170 -0.003 0.000 0.331 4 I C 1.649 177.765 176.117 -0.002 0.000 1.327 4 I CA 0.107 61.405 61.300 -0.002 0.000 1.175 4 I CB 0.628 38.627 38.000 -0.002 0.000 1.165 4 I HN 0.543 nan 8.210 nan 0.000 0.413 5 E N 0.595 120.794 120.200 -0.003 0.000 2.106 5 E HA -0.201 4.147 4.350 -0.003 0.000 0.192 5 E C 1.928 178.526 176.600 -0.003 0.000 0.984 5 E CA 1.174 57.572 56.400 -0.003 0.000 0.806 5 E CB 0.077 29.775 29.700 -0.003 0.000 0.750 5 E HN 0.368 nan 8.360 nan 0.000 0.458 6 L N -0.135 121.086 121.223 -0.003 0.000 2.109 6 L HA 0.020 4.358 4.340 -0.003 0.000 0.207 6 L C 2.172 179.040 176.870 -0.003 0.000 1.086 6 L CA 1.420 56.258 54.840 -0.003 0.000 0.760 6 L CB -0.173 41.884 42.059 -0.003 0.000 0.910 6 L HN 0.238 nan 8.230 nan 0.000 0.437 7 M N -1.406 118.193 119.600 -0.003 0.000 2.200 7 M HA -0.140 4.338 4.480 -0.003 0.000 0.265 7 M C 2.047 178.345 176.300 -0.003 0.000 1.066 7 M CA 1.691 56.989 55.300 -0.003 0.000 1.127 7 M CB 0.002 32.601 32.600 -0.002 0.000 1.379 7 M HN 0.259 nan 8.290 nan 0.000 0.420 8 I N -0.850 119.719 120.570 -0.003 0.000 2.333 8 I HA -0.197 3.971 4.170 -0.003 0.000 0.246 8 I C 2.021 178.136 176.117 -0.004 0.000 1.106 8 I CA 0.650 61.948 61.300 -0.003 0.000 1.411 8 I CB -0.175 37.824 38.000 -0.003 0.000 1.082 8 I HN 0.067 nan 8.210 nan 0.000 0.420 9 V N 0.621 120.532 119.914 -0.005 0.000 2.809 9 V HA -0.204 3.914 4.120 -0.003 0.000 0.256 9 V C 2.226 178.316 176.094 -0.007 0.000 1.080 9 V CA 1.278 63.574 62.300 -0.006 0.000 1.102 9 V CB -0.215 31.605 31.823 -0.006 0.000 0.705 9 V HN 0.338 nan 8.190 nan 0.000 0.475 10 I N 0.463 121.030 120.570 -0.006 0.000 2.761 10 I HA 0.013 4.181 4.170 -0.003 0.000 0.261 10 I C 2.147 178.261 176.117 -0.006 0.000 1.198 10 I CA 1.390 62.686 61.300 -0.006 0.000 1.482 10 I CB -0.137 37.860 38.000 -0.005 0.000 1.100 10 I HN 0.165 nan 8.210 nan 0.000 0.445 11 A N -0.099 122.719 122.820 -0.005 0.000 2.220 11 A HA 0.154 4.472 4.320 -0.003 0.000 0.211 11 A C 2.080 179.661 177.584 -0.005 0.000 1.176 11 A CA 0.674 52.708 52.037 -0.004 0.000 0.834 11 A CB -0.738 18.261 19.000 -0.003 0.000 0.868 11 A HN 0.563 nan 8.150 nan 0.000 0.488 12 I N -3.940 116.627 120.570 -0.006 0.000 2.852 12 I HA 0.050 4.218 4.170 -0.003 0.000 0.264 12 I C 1.589 177.701 176.117 -0.009 0.000 1.179 12 I CA 0.652 61.948 61.300 -0.007 0.000 1.480 12 I CB -0.180 37.816 38.000 -0.007 0.000 1.111 12 I HN -0.072 nan 8.210 nan 0.000 0.441 13 V N 2.324 122.231 119.914 -0.010 0.000 2.548 13 V HA -0.019 4.099 4.120 -0.003 0.000 0.249 13 V C 2.770 178.856 176.094 -0.013 0.000 1.055 13 V CA 1.881 64.173 62.300 -0.014 0.000 1.065 13 V CB -1.132 30.682 31.823 -0.015 0.000 0.681 13 V HN 0.616 nan 8.190 nan 0.000 0.462 14 G N 1.246 110.040 108.800 -0.009 0.000 2.421 14 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.216 14 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.216 14 G C 1.520 176.417 174.900 -0.005 0.000 1.171 14 G CA 1.233 46.329 45.100 -0.007 0.000 0.775 14 G HN 0.668 nan 8.290 nan 0.000 0.543 15 I N -1.791 118.777 120.570 -0.004 0.000 2.761 15 I HA 0.192 4.360 4.170 -0.003 0.000 0.261 15 I C 2.372 178.486 176.117 -0.004 0.000 1.198 15 I CA 0.482 61.780 61.300 -0.002 0.000 1.482 15 I CB -0.129 37.870 38.000 -0.002 0.000 1.100 15 I HN 0.067 nan 8.210 nan 0.000 0.445 16 L N 1.813 123.031 121.223 -0.009 0.000 2.093 16 L HA 0.016 4.355 4.340 -0.003 0.000 0.208 16 L C 2.699 179.560 176.870 -0.015 0.000 1.085 16 L CA 1.926 56.758 54.840 -0.013 0.000 0.755 16 L CB -0.547 41.501 42.059 -0.018 0.000 0.904 16 L HN 0.324 nan 8.230 nan 0.000 0.435 17 A N -0.833 121.978 122.820 -0.016 0.000 1.930 17 A HA -0.043 4.275 4.320 -0.003 0.000 0.217 17 A C 2.397 179.980 177.584 -0.001 0.000 1.175 17 A CA 1.407 53.434 52.037 -0.017 0.000 0.627 17 A CB -0.905 18.084 19.000 -0.018 0.000 0.815 17 A HN 0.488 nan 8.150 nan 0.000 0.443 18 A N -0.666 122.156 122.820 0.003 0.000 1.969 18 A HA 0.089 4.407 4.320 -0.003 0.000 0.218 18 A C 2.115 179.708 177.584 0.015 0.000 1.169 18 A CA 1.628 53.672 52.037 0.011 0.000 0.635 18 A CB -0.567 18.438 19.000 0.009 0.000 0.810 18 A HN 0.352 nan 8.150 nan 0.000 0.445 19 V N -0.647 119.272 119.914 0.009 0.000 2.649 19 V HA -0.062 4.056 4.120 -0.003 0.000 0.248 19 V C 2.743 178.848 176.094 0.017 0.000 1.054 19 V CA 1.509 63.816 62.300 0.012 0.000 1.073 19 V CB -0.704 31.122 31.823 0.004 0.000 0.699 19 V HN 0.547 nan 8.190 nan 0.000 0.463 20 A N -0.703 122.123 122.820 0.010 0.000 2.208 20 A HA 0.093 4.411 4.320 -0.003 0.000 0.209 20 A C 2.057 179.673 177.584 0.054 0.000 1.161 20 A CA 0.518 52.563 52.037 0.014 0.000 0.782 20 A CB -0.235 18.749 19.000 -0.027 0.000 0.816 20 A HN 0.364 nan 8.150 nan 0.000 0.477 21 L N 0.602 121.858 121.223 0.055 0.000 2.023 21 L HA -0.028 4.310 4.340 -0.003 0.000 0.205 21 L C -0.542 176.393 176.870 0.108 0.000 1.073 21 L CA 2.313 57.204 54.840 0.084 0.000 0.745 21 L CB -1.525 40.568 42.059 0.057 0.000 0.900 21 L HN 0.246 nan 8.230 nan 0.000 0.435 22 P HA -0.064 nan 4.420 nan 0.000 0.222 22 P C 1.357 178.715 177.300 0.097 0.000 1.153 22 P CA 1.390 64.537 63.100 0.078 0.000 0.798 22 P CB 0.092 31.825 31.700 0.055 0.000 0.796 23 A N -0.672 122.211 122.820 0.105 0.000 1.873 23 A HA -0.180 4.138 4.320 -0.003 0.000 0.215 23 A C 2.327 180.029 177.584 0.196 0.000 1.186 23 A CA 1.127 53.235 52.037 0.118 0.000 0.616 23 A CB -1.812 17.235 19.000 0.079 0.000 0.823 23 A HN 0.146 nan 8.150 nan 0.000 0.442 24 Y N -0.512 119.826 120.300 0.063 0.000 2.314 24 Y HA -0.157 4.391 4.550 -0.003 0.000 0.293 24 Y C 2.559 178.525 175.900 0.112 0.000 1.129 24 Y CA 1.631 59.791 58.100 0.101 0.000 1.201 24 Y CB 0.091 38.585 38.460 0.057 0.000 0.999 24 Y HN 0.312 nan 8.280 nan 0.000 0.541 25 Q N 0.095 119.969 119.800 0.124 0.000 2.230 25 Q HA -0.136 4.202 4.340 -0.003 0.000 0.202 25 Q C 1.173 177.187 176.000 0.024 0.000 0.963 25 Q CA 1.593 57.415 55.803 0.032 0.000 0.866 25 Q CB 0.011 28.785 28.738 0.061 0.000 0.931 25 Q HN 0.449 nan 8.270 nan 0.000 0.452 26 D N -2.063 118.385 120.400 0.080 0.000 2.338 26 D HA -0.049 4.589 4.640 -0.003 0.000 0.208 26 D C 1.183 177.522 176.300 0.065 0.000 0.997 26 D CA 0.169 54.227 54.000 0.098 0.000 0.880 26 D CB -0.029 40.838 40.800 0.111 0.000 0.980 26 D HN 0.216 nan 8.370 nan 0.000 0.509 27 Y N 1.882 122.156 120.300 -0.043 0.000 2.181 27 Y HA -0.221 4.327 4.550 -0.003 0.000 0.288 27 Y C 2.215 178.020 175.900 -0.158 0.000 1.146 27 Y CA 1.604 59.663 58.100 -0.069 0.000 1.164 27 Y CB -0.376 38.058 38.460 -0.043 0.000 0.982 27 Y HN -0.156 nan 8.280 nan 0.000 0.515 28 T N 0.389 114.811 114.554 -0.221 0.000 2.674 28 T HA -0.183 4.165 4.350 -0.003 0.000 0.265 28 T C 2.110 176.591 174.700 -0.365 0.000 1.039 28 T CA 1.695 63.562 62.100 -0.388 0.000 1.150 28 T CB -0.775 67.836 68.868 -0.429 0.000 0.864 28 T HN 0.487 nan 8.240 nan 0.000 0.427 29 A N 1.382 124.047 122.820 -0.259 0.000 1.902 29 A HA -0.106 4.213 4.320 -0.003 0.000 0.217 29 A C 2.258 179.699 177.584 -0.237 0.000 1.181 29 A CA 1.797 53.665 52.037 -0.282 0.000 0.623 29 A CB -0.604 18.218 19.000 -0.298 0.000 0.818 29 A HN 0.417 nan 8.150 nan 0.000 0.443 30 R N -0.556 119.861 120.500 -0.138 0.000 2.193 30 R HA -0.095 4.243 4.340 -0.003 0.000 0.229 30 R C 2.057 178.217 176.300 -0.233 0.000 1.110 30 R CA 1.173 57.205 56.100 -0.113 0.000 0.988 30 R CB -0.262 29.984 30.300 -0.090 0.000 0.871 30 R HN 0.501 nan 8.270 nan 0.000 0.458 31 A N 0.242 122.842 122.820 -0.366 0.000 1.935 31 A HA -0.086 4.232 4.320 -0.003 0.000 0.214 31 A C 1.823 179.210 177.584 -0.328 0.000 1.178 31 A CA 0.589 52.397 52.037 -0.380 0.000 0.640 31 A CB -0.061 18.646 19.000 -0.488 0.000 0.825 31 A HN 0.415 nan 8.150 nan 0.000 0.447 32 Q N -0.310 119.211 119.800 -0.464 0.000 2.297 32 Q HA -0.008 4.330 4.340 -0.003 0.000 0.204 32 Q C 1.717 177.575 176.000 -0.237 0.000 0.962 32 Q CA 1.209 56.644 55.803 -0.614 0.000 0.879 32 Q CB -0.112 28.081 28.738 -0.909 0.000 0.947 32 Q HN 0.474 nan 8.270 nan 0.000 0.462 33 V N -0.095 119.712 119.914 -0.178 0.000 2.599 33 V HA -0.112 4.006 4.120 -0.003 0.000 0.245 33 V C 1.904 177.969 176.094 -0.048 0.000 1.046 33 V CA 1.280 63.532 62.300 -0.080 0.000 1.065 33 V CB 0.019 31.813 31.823 -0.048 0.000 0.703 33 V HN 0.225 nan 8.190 nan 0.000 0.464 34 S N 0.021 115.677 115.700 -0.073 0.000 2.465 34 S HA -0.150 4.318 4.470 -0.003 0.000 0.241 34 S C 1.841 176.425 174.600 -0.026 0.000 1.000 34 S CA 1.046 59.215 58.200 -0.052 0.000 0.964 34 S CB -0.169 62.985 63.200 -0.077 0.000 0.763 34 S HN 0.566 nan 8.310 nan 0.000 0.512 35 E N 1.164 121.361 120.200 -0.004 0.000 2.166 35 E HA 0.237 4.585 4.350 -0.003 0.000 0.192 35 E C 2.295 178.914 176.600 0.031 0.000 0.967 35 E CA 0.729 57.150 56.400 0.035 0.000 0.840 35 E CB -0.629 29.141 29.700 0.117 0.000 0.795 35 E HN 0.425 nan 8.360 nan 0.000 0.470 36 A N 1.394 124.235 122.820 0.035 0.000 1.978 36 A HA -0.156 4.162 4.320 -0.003 0.000 0.220 36 A C 2.257 179.847 177.584 0.010 0.000 1.170 36 A CA 1.095 53.149 52.037 0.029 0.000 0.636 36 A CB -0.674 18.343 19.000 0.028 0.000 0.810 36 A HN 0.186 nan 8.150 nan 0.000 0.448 37 I N -0.835 119.735 120.570 0.001 0.000 2.353 37 I HA -0.154 4.014 4.170 -0.003 0.000 0.248 37 I C 2.250 178.346 176.117 -0.035 0.000 1.119 37 I CA 0.556 61.847 61.300 -0.014 0.000 1.417 37 I CB -0.175 37.816 38.000 -0.016 0.000 1.078 37 I HN 0.242 nan 8.210 nan 0.000 0.421 38 L N 0.430 121.636 121.223 -0.028 0.000 2.156 38 L HA -0.096 4.242 4.340 -0.003 0.000 0.208 38 L C 2.269 179.114 176.870 -0.041 0.000 1.095 38 L CA 1.603 56.419 54.840 -0.039 0.000 0.770 38 L CB -0.585 41.459 42.059 -0.025 0.000 0.914 38 L HN 0.301 nan 8.230 nan 0.000 0.439 39 L N -0.887 120.321 121.223 -0.025 0.000 2.240 39 L HA -0.100 4.239 4.340 -0.003 0.000 0.211 39 L C 2.490 179.339 176.870 -0.035 0.000 1.106 39 L CA 0.882 55.707 54.840 -0.024 0.000 0.793 39 L CB -0.108 41.946 42.059 -0.008 0.000 0.927 39 L HN 0.218 nan 8.230 nan 0.000 0.446 40 A N -0.279 122.518 122.820 -0.038 0.000 1.897 40 A HA -0.102 4.216 4.320 -0.003 0.000 0.215 40 A C 1.162 178.676 177.584 -0.115 0.000 1.181 40 A CA 0.578 52.587 52.037 -0.048 0.000 0.620 40 A CB -0.259 18.727 19.000 -0.023 0.000 0.821 40 A HN 0.429 nan 8.150 nan 0.000 0.443 41 E N -2.267 117.848 120.200 -0.142 0.000 2.421 41 E HA 0.385 4.733 4.350 -0.003 0.000 0.253 41 E C 1.109 177.604 176.600 -0.174 0.000 1.277 41 E CA 0.159 56.426 56.400 -0.223 0.000 0.968 41 E CB -0.027 29.556 29.700 -0.194 0.000 1.040 41 E HN 0.588 nan 8.360 nan 0.000 0.512 42 G N -0.141 108.544 108.800 -0.191 0.000 2.189 42 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.267 42 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.267 42 G C 0.615 175.455 174.900 -0.099 0.000 0.975 42 G CA 0.800 45.828 45.100 -0.121 0.000 0.644 42 G HN 0.480 nan 8.290 nan 0.000 0.537 43 Q N -1.078 118.640 119.800 -0.137 0.000 2.189 43 Q HA 0.245 4.583 4.340 -0.003 0.000 0.223 43 Q C 2.034 177.964 176.000 -0.116 0.000 0.828 43 Q CA 0.063 55.819 55.803 -0.077 0.000 0.967 43 Q CB 0.484 29.192 28.738 -0.051 0.000 1.139 43 Q HN 0.502 nan 8.270 nan 0.000 0.497 44 K N 0.662 120.877 120.400 -0.307 0.000 2.076 44 K HA -0.052 4.267 4.320 -0.003 0.000 0.204 44 K C 2.249 178.838 176.600 -0.019 0.000 1.051 44 K CA 1.143 57.111 56.287 -0.532 0.000 0.949 44 K CB 0.018 31.851 32.500 -1.113 0.000 0.726 44 K HN -0.020 nan 8.250 nan 0.000 0.443 45 S N 1.127 116.808 115.700 -0.031 0.000 2.369 45 S HA -0.270 4.198 4.470 -0.003 0.000 0.225 45 S C 2.125 176.814 174.600 0.149 0.000 1.043 45 S CA 1.703 59.943 58.200 0.068 0.000 1.074 45 S CB -0.382 62.833 63.200 0.025 0.000 0.962 45 S HN 0.364 nan 8.310 nan 0.000 0.433 46 A N 0.838 123.739 122.820 0.135 0.000 1.873 46 A HA -0.067 4.252 4.320 -0.003 0.000 0.218 46 A C 2.447 180.212 177.584 0.301 0.000 1.193 46 A CA 2.170 54.320 52.037 0.189 0.000 0.629 46 A CB -1.340 17.750 19.000 0.151 0.000 0.826 46 A HN 0.522 nan 8.150 nan 0.000 0.447 47 V N -0.338 119.785 119.914 0.347 0.000 2.332 47 V HA -0.244 3.874 4.120 -0.003 0.000 0.248 47 V C 2.743 179.196 176.094 0.597 0.000 1.055 47 V CA 2.505 65.111 62.300 0.510 0.000 1.038 47 V CB -1.291 30.922 31.823 0.651 0.000 0.651 47 V HN 0.637 nan 8.190 nan 0.000 0.450 48 T N -0.796 114.106 114.554 0.579 0.000 2.674 48 T HA -0.200 4.148 4.350 -0.003 0.000 0.265 48 T C 1.936 176.836 174.700 0.333 0.000 1.039 48 T CA 1.721 64.116 62.100 0.491 0.000 1.150 48 T CB -0.217 68.927 68.868 0.460 0.000 0.864 48 T HN 0.394 nan 8.240 nan 0.000 0.427 49 E N 0.277 120.634 120.200 0.263 0.000 2.038 49 E HA -0.114 4.234 4.350 -0.003 0.000 0.195 49 E C 1.799 178.490 176.600 0.151 0.000 1.000 49 E CA 1.102 57.594 56.400 0.155 0.000 0.803 49 E CB -0.576 29.197 29.700 0.121 0.000 0.750 49 E HN 0.561 nan 8.360 nan 0.000 0.448 50 Y N -0.376 120.035 120.300 0.184 0.000 2.114 50 Y HA -0.335 4.214 4.550 -0.002 0.000 0.282 50 Y C 2.245 178.267 175.900 0.203 0.000 1.165 50 Y CA 2.154 60.406 58.100 0.253 0.000 1.148 50 Y CB -0.694 37.941 38.460 0.292 0.000 0.972 50 Y HN 0.236 nan 8.280 nan 0.000 0.504 51 Y N -0.582 119.876 120.300 0.264 0.000 2.114 51 Y HA -0.233 4.316 4.550 -0.002 0.000 0.284 51 Y C 2.131 177.924 175.900 -0.179 0.000 1.143 51 Y CA 1.755 59.803 58.100 -0.088 0.000 1.135 51 Y CB -0.694 37.459 38.460 -0.512 0.000 0.980 51 Y HN 0.125 nan 8.280 nan 0.000 0.499 52 L N 0.747 121.910 121.223 -0.100 0.000 2.083 52 L HA -0.223 4.115 4.340 -0.003 0.000 0.209 52 L C 1.910 178.601 176.870 -0.299 0.000 1.083 52 L CA 1.772 56.492 54.840 -0.200 0.000 0.752 52 L CB -1.421 40.613 42.059 -0.042 0.000 0.899 52 L HN 0.360 nan 8.230 nan 0.000 0.433 53 N N -1.849 116.632 118.700 -0.364 0.000 2.300 53 N HA -0.122 4.617 4.740 -0.003 0.000 0.179 53 N C 1.149 176.214 175.510 -0.741 0.000 1.016 53 N CA 0.813 53.517 53.050 -0.576 0.000 0.876 53 N CB 0.047 38.074 38.487 -0.768 0.000 0.979 53 N HN 0.529 nan 8.380 nan 0.000 0.432 54 H N -1.976 116.890 119.070 -0.340 0.000 2.855 54 H HA 0.304 4.858 4.556 -0.003 0.000 0.259 54 H C 1.226 176.366 175.328 -0.314 0.000 0.972 54 H CA 0.408 56.271 56.048 -0.310 0.000 1.213 54 H CB 1.073 30.617 29.762 -0.363 0.000 1.451 54 H HN 0.164 nan 8.280 nan 0.000 0.484 55 G N 0.516 109.048 108.800 -0.446 0.000 2.148 55 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.254 55 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.254 55 G C -0.034 174.578 174.900 -0.481 0.000 0.981 55 G CA 0.320 45.020 45.100 -0.666 0.000 0.670 55 G HN 0.242 nan 8.290 nan 0.000 0.528 56 K N -0.862 119.422 120.400 -0.193 0.000 2.422 56 K HA 0.601 4.919 4.320 -0.003 0.000 0.251 56 K C -0.483 176.280 176.600 0.271 0.000 0.933 56 K CA -0.883 55.448 56.287 0.074 0.000 0.798 56 K CB 0.880 33.485 32.500 0.175 0.000 1.238 56 K HN 0.213 nan 8.250 nan 0.000 0.428 57 W N 4.960 126.493 121.300 0.389 0.000 2.218 57 W HA 0.227 4.886 4.660 -0.002 0.000 0.326 57 W C -1.639 174.866 176.519 -0.023 0.000 1.276 57 W CA -1.529 55.967 57.345 0.252 0.000 1.210 57 W CB 0.469 30.000 29.460 0.119 0.000 1.143 57 W HN 0.367 nan 8.180 nan 0.000 0.563 58 P HA -0.109 nan 4.420 nan 0.000 0.266 58 P C 0.315 177.537 177.300 -0.131 0.000 1.215 58 P CA 0.578 63.388 63.100 -0.483 0.000 0.763 58 P CB 1.103 32.549 31.700 -0.422 0.000 0.806 59 E N 3.609 123.726 120.200 -0.138 0.000 2.110 59 E HA -0.204 4.144 4.350 -0.003 0.000 0.193 59 E C 0.331 176.918 176.600 -0.022 0.000 0.988 59 E CA 1.152 57.532 56.400 -0.033 0.000 0.804 59 E CB 0.245 29.932 29.700 -0.021 0.000 0.745 59 E HN 0.665 nan 8.360 nan 0.000 0.458 60 N N -2.302 116.373 118.700 -0.041 0.000 3.039 60 N HA 0.097 4.835 4.740 -0.003 0.000 0.257 60 N C -0.228 175.278 175.510 -0.007 0.000 1.497 60 N CA -0.452 52.591 53.050 -0.012 0.000 0.861 60 N CB 0.085 38.570 38.487 -0.004 0.000 1.479 60 N HN -0.262 nan 8.380 nan 0.000 0.547 61 N N -0.754 117.953 118.700 0.013 0.000 2.060 61 N HA -0.182 4.556 4.740 -0.003 0.000 0.195 61 N C 0.906 176.434 175.510 0.029 0.000 1.028 61 N CA 2.530 55.595 53.050 0.025 0.000 0.861 61 N CB -0.556 37.946 38.487 0.025 0.000 1.029 61 N HN 0.666 nan 8.380 nan 0.000 0.428 62 T N -0.218 114.350 114.554 0.023 0.000 2.746 62 T HA -0.082 4.266 4.350 -0.003 0.000 0.267 62 T C 2.048 176.776 174.700 0.046 0.000 1.039 62 T CA 1.329 63.449 62.100 0.034 0.000 1.142 62 T CB -0.371 68.513 68.868 0.027 0.000 0.866 62 T HN 0.191 nan 8.240 nan 0.000 0.444 63 S N 1.505 117.211 115.700 0.010 0.000 2.356 63 S HA -0.052 4.416 4.470 -0.003 0.000 0.223 63 S C 2.494 177.118 174.600 0.041 0.000 1.032 63 S CA 1.015 59.207 58.200 -0.013 0.000 1.005 63 S CB -0.515 62.564 63.200 -0.202 0.000 0.867 63 S HN 0.603 nan 8.310 nan 0.000 0.449 64 A N 0.458 123.283 122.820 0.007 0.000 2.172 64 A HA 0.390 4.708 4.320 -0.003 0.000 0.216 64 A C 1.488 179.178 177.584 0.176 0.000 1.154 64 A CA 0.912 53.022 52.037 0.121 0.000 0.701 64 A CB -0.953 18.107 19.000 0.101 0.000 0.789 64 A HN 1.094 nan 8.150 nan 0.000 0.465 65 G N -1.029 107.851 108.800 0.133 0.000 2.341 65 G HA2 0.083 4.041 3.960 -0.003 0.000 0.278 65 G HA3 0.083 4.041 3.960 -0.003 0.000 0.278 65 G C -0.058 174.892 174.900 0.084 0.000 1.111 65 G CA 0.501 45.670 45.100 0.115 0.000 0.982 65 G HN 1.842 nan 8.290 nan 0.000 0.502 66 V N -3.453 116.500 119.914 0.064 0.000 3.159 66 V HA 0.946 5.064 4.120 -0.003 0.000 0.308 66 V C 0.871 176.986 176.094 0.035 0.000 1.190 66 V CA -0.790 61.538 62.300 0.047 0.000 1.037 66 V CB 1.325 33.175 31.823 0.045 0.000 1.060 66 V HN 2.142 nan 8.190 nan 0.000 0.437 67 A N 1.416 124.251 122.820 0.026 0.000 2.498 67 A HA 0.289 4.607 4.320 -0.003 0.000 0.287 67 A C 1.883 179.478 177.584 0.020 0.000 1.000 67 A CA 1.069 53.117 52.037 0.019 0.000 1.036 67 A CB -1.216 17.791 19.000 0.012 0.000 0.842 67 A HN 2.343 nan 8.150 nan 0.000 0.474 68 S N 1.874 117.586 115.700 0.021 0.000 2.461 68 S HA -0.023 4.445 4.470 -0.003 0.000 0.249 68 S C 1.288 175.897 174.600 0.015 0.000 1.012 68 S CA 1.745 59.957 58.200 0.019 0.000 0.982 68 S CB -0.105 63.106 63.200 0.019 0.000 0.764 68 S HN 0.911 nan 8.310 nan 0.000 0.506 69 S N 0.684 116.391 115.700 0.012 0.000 2.438 69 S HA 0.549 5.017 4.470 -0.003 0.000 0.316 69 S C -1.941 172.664 174.600 0.009 0.000 1.084 69 S CA -1.670 56.536 58.200 0.009 0.000 1.107 69 S CB 1.452 64.656 63.200 0.006 0.000 0.981 69 S HN 0.031 nan 8.310 nan 0.000 0.466 70 P HA -0.114 nan 4.420 nan 0.000 0.216 70 P C 1.189 178.493 177.300 0.005 0.000 1.157 70 P CA 1.457 64.562 63.100 0.009 0.000 0.880 70 P CB -0.033 31.673 31.700 0.009 0.000 0.791 71 T N -1.199 113.357 114.554 0.003 0.000 3.025 71 T HA -0.109 4.239 4.350 -0.003 0.000 0.270 71 T C 0.755 175.453 174.700 -0.003 0.000 1.126 71 T CA 1.334 63.434 62.100 -0.000 0.000 1.105 71 T CB -0.859 68.008 68.868 -0.001 0.000 0.884 71 T HN 0.186 nan 8.240 nan 0.000 0.522 72 D N 0.479 120.879 120.400 -0.000 0.000 2.340 72 D HA 0.170 4.808 4.640 -0.003 0.000 0.220 72 D C 0.710 177.008 176.300 -0.003 0.000 1.039 72 D CA 0.358 54.357 54.000 -0.002 0.000 0.866 72 D CB 0.087 40.888 40.800 0.002 0.000 0.913 72 D HN 0.411 nan 8.370 nan 0.000 0.523 73 I N 1.179 121.748 120.570 -0.002 0.000 3.399 73 I HA 0.124 4.292 4.170 -0.003 0.000 0.345 73 I C 0.391 176.504 176.117 -0.007 0.000 1.512 73 I CA -0.437 60.861 61.300 -0.004 0.000 1.047 73 I CB -0.107 37.894 38.000 0.002 0.000 1.552 73 I HN -0.104 nan 8.210 nan 0.000 0.494 74 K N 0.143 120.536 120.400 -0.012 0.000 2.240 74 K HA 0.879 5.197 4.320 -0.003 0.000 0.237 74 K C 0.138 176.720 176.600 -0.031 0.000 1.027 74 K CA -0.661 55.615 56.287 -0.018 0.000 0.937 74 K CB 1.707 34.195 32.500 -0.020 0.000 1.171 74 K HN 0.049 nan 8.250 nan 0.000 0.479 75 G N -0.382 108.391 108.800 -0.046 0.000 2.947 75 G HA2 0.189 4.148 3.960 -0.003 0.000 0.293 75 G HA3 0.189 4.148 3.960 -0.003 0.000 0.293 75 G C -0.402 174.410 174.900 -0.147 0.000 1.243 75 G CA -0.759 44.292 45.100 -0.082 0.000 0.802 75 G HN 0.542 nan 8.290 nan 0.000 0.560 76 K N -0.871 119.360 120.400 -0.282 0.000 2.062 76 K HA 0.046 4.364 4.320 -0.003 0.000 0.205 76 K C 1.530 177.818 176.600 -0.520 0.000 1.051 76 K CA 1.536 57.520 56.287 -0.505 0.000 0.941 76 K CB -0.061 31.916 32.500 -0.873 0.000 0.719 76 K HN 0.420 nan 8.250 nan 0.000 0.440 77 Y N 0.331 120.612 120.300 -0.031 0.000 2.444 77 Y HA 0.217 4.765 4.550 -0.003 0.000 0.249 77 Y C 0.379 176.259 175.900 -0.033 0.000 1.134 77 Y CA -0.651 57.427 58.100 -0.038 0.000 1.261 77 Y CB 0.622 39.052 38.460 -0.051 0.000 1.143 77 Y HN -0.278 nan 8.280 nan 0.000 0.523 78 V N 1.689 121.636 119.914 0.056 0.000 2.370 78 V HA 0.161 4.279 4.120 -0.003 0.000 0.279 78 V C 0.978 177.074 176.094 0.005 0.000 1.029 78 V CA -0.706 61.614 62.300 0.034 0.000 0.870 78 V CB 1.688 33.526 31.823 0.025 0.000 0.984 78 V HN 0.163 nan 8.190 nan 0.000 0.451 79 K N 3.681 124.087 120.400 0.010 0.000 2.418 79 K HA 0.079 4.398 4.320 -0.003 0.000 0.195 79 K C 0.516 177.116 176.600 0.000 0.000 1.035 79 K CA 0.897 57.185 56.287 0.001 0.000 1.003 79 K CB 0.398 32.901 32.500 0.005 0.000 0.793 79 K HN 0.958 nan 8.250 nan 0.000 0.494 80 E N -3.034 117.168 120.200 0.004 0.000 2.230 80 E HA 0.146 4.494 4.350 -0.003 0.000 0.261 80 E C -1.506 175.100 176.600 0.010 0.000 1.392 80 E CA -1.161 55.242 56.400 0.005 0.000 0.914 80 E CB 0.816 30.519 29.700 0.005 0.000 1.495 80 E HN -0.172 nan 8.360 nan 0.000 0.426 81 V N 0.541 120.462 119.914 0.011 0.000 2.697 81 V HA 0.384 4.502 4.120 -0.003 0.000 0.296 81 V C -1.188 174.918 176.094 0.020 0.000 1.140 81 V CA -0.507 61.803 62.300 0.016 0.000 0.921 81 V CB 1.507 33.337 31.823 0.011 0.000 1.036 81 V HN 0.691 nan 8.190 nan 0.000 0.438 82 E N 3.670 123.886 120.200 0.025 0.000 2.212 82 E HA 0.725 5.073 4.350 -0.003 0.000 0.268 82 E C -1.638 174.986 176.600 0.039 0.000 0.902 82 E CA -0.615 55.800 56.400 0.026 0.000 0.779 82 E CB 2.386 32.097 29.700 0.019 0.000 1.172 82 E HN 0.420 nan 8.360 nan 0.000 0.409 83 V N 4.796 124.734 119.914 0.040 0.000 2.350 83 V HA 0.289 4.407 4.120 -0.003 0.000 0.276 83 V C -0.329 175.786 176.094 0.036 0.000 1.028 83 V CA -0.397 61.937 62.300 0.056 0.000 0.860 83 V CB 1.230 33.092 31.823 0.066 0.000 0.990 83 V HN 0.603 nan 8.190 nan 0.000 0.453 84 K N 4.864 125.284 120.400 0.033 0.000 2.575 84 K HA 0.358 4.676 4.320 -0.003 0.000 0.236 84 K C 0.050 176.653 176.600 0.005 0.000 0.976 84 K CA -0.437 55.857 56.287 0.013 0.000 0.985 84 K CB 0.216 32.717 32.500 0.001 0.000 1.198 84 K HN 0.686 nan 8.250 nan 0.000 0.464 85 N N 3.127 121.841 118.700 0.024 0.000 2.727 85 N HA -0.200 4.538 4.740 -0.003 0.000 0.251 85 N C 0.495 176.015 175.510 0.017 0.000 1.040 85 N CA 1.399 54.482 53.050 0.056 0.000 0.712 85 N CB -1.023 37.482 38.487 0.031 0.000 0.912 85 N HN 1.104 nan 8.380 nan 0.000 0.545 86 G N -2.392 106.462 108.800 0.089 0.000 2.304 86 G HA2 -0.369 3.589 3.960 -0.003 0.000 0.252 86 G HA3 -0.369 3.589 3.960 -0.003 0.000 0.252 86 G C 0.158 175.048 174.900 -0.016 0.000 1.014 86 G CA 0.415 45.552 45.100 0.062 0.000 0.619 86 G HN 0.488 nan 8.290 nan 0.000 0.525 87 V N 1.539 121.434 119.914 -0.031 0.000 2.488 87 V HA 0.532 4.650 4.120 -0.003 0.000 0.277 87 V C 0.691 176.868 176.094 0.139 0.000 1.046 87 V CA 0.112 62.459 62.300 0.078 0.000 0.986 87 V CB 1.584 33.411 31.823 0.008 0.000 0.989 87 V HN 0.917 nan 8.190 nan 0.000 0.475 88 V N 5.288 125.333 119.914 0.219 0.000 2.357 88 V HA 0.590 4.709 4.120 -0.003 0.000 0.284 88 V C 0.059 176.230 176.094 0.129 0.000 1.018 88 V CA 0.218 62.607 62.300 0.148 0.000 0.841 88 V CB 1.662 33.559 31.823 0.124 0.000 0.991 88 V HN 0.940 nan 8.190 nan 0.000 0.437 89 T N 6.689 121.294 114.554 0.085 0.000 2.824 89 T HA 0.781 5.130 4.350 -0.003 0.000 0.280 89 T C -0.086 174.644 174.700 0.050 0.000 0.995 89 T CA 0.061 62.204 62.100 0.072 0.000 1.009 89 T CB 1.501 70.398 68.868 0.049 0.000 0.955 89 T HN 1.204 nan 8.240 nan 0.000 0.452 90 A N 2.682 125.531 122.820 0.048 0.000 2.303 90 A HA 0.688 5.006 4.320 -0.003 0.000 0.320 90 A C 0.204 177.806 177.584 0.030 0.000 1.192 90 A CA -0.639 51.418 52.037 0.033 0.000 0.821 90 A CB 0.750 19.768 19.000 0.030 0.000 1.188 90 A HN 0.694 nan 8.150 nan 0.000 0.492 91 T N 4.279 118.846 114.554 0.023 0.000 2.829 91 T HA 0.432 4.780 4.350 -0.003 0.000 0.282 91 T C 0.208 174.921 174.700 0.022 0.000 0.990 91 T CA -0.351 61.760 62.100 0.019 0.000 1.028 91 T CB 0.480 69.356 68.868 0.013 0.000 0.951 91 T HN 0.575 nan 8.240 nan 0.000 0.460 92 M N 3.950 123.562 119.600 0.020 0.000 2.185 92 M HA 0.263 4.741 4.480 -0.003 0.000 0.357 92 M C 0.422 176.738 176.300 0.027 0.000 1.260 92 M CA -0.843 54.474 55.300 0.028 0.000 1.124 92 M CB 0.284 32.888 32.600 0.007 0.000 1.600 92 M HN 0.382 nan 8.290 nan 0.000 0.467 93 L N 1.943 123.192 121.223 0.042 0.000 2.309 93 L HA -0.045 4.293 4.340 -0.003 0.000 0.225 93 L C 1.331 178.215 176.870 0.024 0.000 1.209 93 L CA 0.986 55.843 54.840 0.028 0.000 0.822 93 L CB 0.053 42.130 42.059 0.030 0.000 1.148 93 L HN 0.918 nan 8.230 nan 0.000 0.591 94 S N -1.655 114.056 115.700 0.018 0.000 2.549 94 S HA 0.196 4.664 4.470 -0.003 0.000 0.225 94 S C 0.274 174.885 174.600 0.018 0.000 1.039 94 S CA -0.150 58.058 58.200 0.012 0.000 0.942 94 S CB 0.229 63.433 63.200 0.006 0.000 0.881 94 S HN 0.618 nan 8.310 nan 0.000 0.503 95 S N 0.202 115.916 115.700 0.023 0.000 2.473 95 S HA 0.623 5.091 4.470 -0.003 0.000 0.307 95 S C 0.504 175.135 174.600 0.053 0.000 1.094 95 S CA -0.105 58.111 58.200 0.027 0.000 1.070 95 S CB 1.431 64.638 63.200 0.012 0.000 1.019 95 S HN 0.756 nan 8.310 nan 0.000 0.480 96 G N 0.974 109.818 108.800 0.074 0.000 2.159 96 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.227 96 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.227 96 G C 0.068 175.114 174.900 0.242 0.000 0.986 96 G CA 0.100 45.285 45.100 0.142 0.000 0.651 96 G HN 1.339 nan 8.290 nan 0.000 0.523 97 V N -2.679 117.306 119.914 0.119 0.000 3.204 97 V HA 0.833 4.951 4.120 -0.003 0.000 0.316 97 V C 1.412 177.468 176.094 -0.064 0.000 1.160 97 V CA 0.080 62.385 62.300 0.009 0.000 1.044 97 V CB 1.097 32.922 31.823 0.003 0.000 1.136 97 V HN 0.241 nan 8.190 nan 0.000 0.455 98 N N 0.953 119.567 118.700 -0.143 0.000 2.003 98 N HA -0.171 4.568 4.740 -0.003 0.000 0.188 98 N C 1.154 176.616 175.510 -0.079 0.000 1.102 98 N CA 3.078 56.046 53.050 -0.136 0.000 0.912 98 N CB -0.233 38.124 38.487 -0.217 0.000 1.051 98 N HN 1.045 nan 8.380 nan 0.000 0.454 99 N N -2.786 115.862 118.700 -0.087 0.000 2.351 99 N HA -0.039 4.699 4.740 -0.003 0.000 0.327 99 N C -1.048 174.433 175.510 -0.048 0.000 0.832 99 N CA 0.507 53.529 53.050 -0.046 0.000 0.596 99 N CB -0.041 38.432 38.487 -0.023 0.000 2.321 99 N HN 0.531 nan 8.380 nan 0.000 1.009 100 E N 1.078 121.233 120.200 -0.074 0.000 2.499 100 E HA 0.271 4.620 4.350 -0.003 0.000 0.199 100 E C 0.991 177.532 176.600 -0.098 0.000 1.016 100 E CA 0.023 56.394 56.400 -0.048 0.000 0.933 100 E CB 0.174 29.884 29.700 0.017 0.000 1.050 100 E HN 0.668 nan 8.360 nan 0.000 0.462 101 I N -2.091 118.388 120.570 -0.152 0.000 4.557 101 I HA 0.235 4.403 4.170 -0.003 0.000 0.333 101 I C 0.211 176.276 176.117 -0.087 0.000 1.332 101 I CA -0.810 60.392 61.300 -0.162 0.000 1.240 101 I CB 0.358 38.168 38.000 -0.318 0.000 1.312 101 I HN -0.135 nan 8.210 nan 0.000 0.457 102 K N 1.936 122.298 120.400 -0.063 0.000 2.295 102 K HA 0.476 4.794 4.320 -0.003 0.000 0.270 102 K C 1.012 177.603 176.600 -0.015 0.000 1.011 102 K CA 0.309 56.579 56.287 -0.028 0.000 0.953 102 K CB 0.649 33.140 32.500 -0.016 0.000 0.956 102 K HN 0.270 nan 8.250 nan 0.000 0.477 103 G N 1.288 110.086 108.800 -0.004 0.000 2.175 103 G HA2 -0.320 3.639 3.960 -0.003 0.000 0.265 103 G HA3 -0.320 3.639 3.960 -0.003 0.000 0.265 103 G C -0.348 174.551 174.900 -0.001 0.000 0.979 103 G CA 0.632 45.731 45.100 -0.001 0.000 0.663 103 G HN 0.638 nan 8.290 nan 0.000 0.533 104 K N 0.342 120.740 120.400 -0.005 0.000 2.118 104 K HA 0.655 4.973 4.320 -0.003 0.000 0.254 104 K C 0.347 176.952 176.600 0.008 0.000 0.961 104 K CA -0.648 55.639 56.287 0.000 0.000 0.876 104 K CB 1.359 33.856 32.500 -0.005 0.000 1.077 104 K HN 0.344 nan 8.250 nan 0.000 0.440 105 K N 1.391 121.801 120.400 0.017 0.000 2.495 105 K HA 0.483 4.801 4.320 -0.003 0.000 0.268 105 K C -0.958 175.668 176.600 0.044 0.000 1.008 105 K CA -0.885 55.419 56.287 0.028 0.000 0.882 105 K CB 1.183 33.698 32.500 0.025 0.000 1.443 105 K HN 0.454 nan 8.250 nan 0.000 0.447 106 L N -2.259 119.000 121.223 0.060 0.000 2.277 106 L HA 0.734 5.072 4.340 -0.003 0.000 0.254 106 L C -0.801 176.143 176.870 0.123 0.000 1.044 106 L CA -0.707 54.190 54.840 0.095 0.000 0.842 106 L CB 1.029 43.146 42.059 0.098 0.000 1.422 106 L HN 0.789 nan 8.230 nan 0.000 0.422 107 S N 0.574 116.399 115.700 0.208 0.000 2.564 107 S HA 0.861 5.329 4.470 -0.003 0.000 0.274 107 S C -1.186 173.686 174.600 0.453 0.000 1.124 107 S CA -0.495 57.875 58.200 0.284 0.000 0.869 107 S CB 2.287 65.637 63.200 0.251 0.000 1.105 107 S HN 0.459 nan 8.310 nan 0.000 0.472 108 L N 2.314 123.795 121.223 0.429 0.000 2.385 108 L HA 0.779 5.117 4.340 -0.003 0.000 0.273 108 L C -1.155 176.108 176.870 0.654 0.000 0.990 108 L CA -0.298 54.785 54.840 0.406 0.000 0.821 108 L CB 1.119 43.286 42.059 0.180 0.000 1.279 108 L HN 0.935 nan 8.230 nan 0.000 0.412 109 W N 3.120 124.624 121.300 0.339 0.000 3.062 109 W HA 0.945 5.603 4.660 -0.003 0.000 0.336 109 W C -1.246 175.104 176.519 -0.283 0.000 1.224 109 W CA -0.952 56.384 57.345 -0.014 0.000 1.159 109 W CB 1.208 30.608 29.460 -0.100 0.000 1.454 109 W HN 0.736 nan 8.180 nan 0.000 0.569 110 A N 1.647 123.980 122.820 -0.812 0.000 2.437 110 A HA 0.954 5.272 4.320 -0.003 0.000 0.288 110 A C -1.407 175.943 177.584 -0.390 0.000 1.201 110 A CA -1.355 50.082 52.037 -1.001 0.000 0.795 110 A CB 2.056 19.995 19.000 -1.770 0.000 1.359 110 A HN 0.813 nan 8.150 nan 0.000 0.435 111 R N -0.461 119.939 120.500 -0.166 0.000 2.604 111 R HA 0.505 4.843 4.340 -0.003 0.000 0.281 111 R C -0.716 175.635 176.300 0.085 0.000 1.020 111 R CA -0.799 55.371 56.100 0.116 0.000 0.899 111 R CB 1.460 31.937 30.300 0.295 0.000 1.205 111 R HN 0.790 nan 8.270 nan 0.000 0.450 112 R N 2.216 122.805 120.500 0.148 0.000 2.458 112 R HA -0.015 4.323 4.340 -0.003 0.000 0.303 112 R C -0.119 176.247 176.300 0.110 0.000 1.013 112 R CA 0.919 57.100 56.100 0.134 0.000 1.026 112 R CB 0.510 30.951 30.300 0.234 0.000 0.948 112 R HN 0.735 nan 8.270 nan 0.000 0.417 113 E N 2.942 123.192 120.200 0.084 0.000 2.452 113 E HA 0.048 4.396 4.350 -0.003 0.000 0.197 113 E C -0.625 176.011 176.600 0.061 0.000 1.022 113 E CA 0.017 56.453 56.400 0.060 0.000 0.890 113 E CB 0.205 29.925 29.700 0.034 0.000 0.918 113 E HN 0.710 nan 8.360 nan 0.000 0.496 114 N N -0.386 118.360 118.700 0.077 0.000 2.612 114 N HA -0.121 4.617 4.740 -0.003 0.000 0.271 114 N C 0.248 175.778 175.510 0.033 0.000 1.259 114 N CA 0.647 53.729 53.050 0.053 0.000 0.678 114 N CB -1.138 37.374 38.487 0.041 0.000 0.953 114 N HN 0.473 nan 8.380 nan 0.000 0.522 115 G N -0.787 108.028 108.800 0.026 0.000 2.232 115 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.226 115 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.226 115 G C -0.000 174.916 174.900 0.026 0.000 0.996 115 G CA 0.992 46.098 45.100 0.009 0.000 0.626 115 G HN 1.928 nan 8.290 nan 0.000 0.509 116 S N -1.836 113.895 115.700 0.052 0.000 2.655 116 S HA 0.866 5.334 4.470 -0.003 0.000 0.266 116 S C -0.712 173.929 174.600 0.069 0.000 1.149 116 S CA 0.279 58.516 58.200 0.063 0.000 0.818 116 S CB 2.188 65.413 63.200 0.042 0.000 1.130 116 S HN 1.952 nan 8.310 nan 0.000 0.476 117 V N -1.568 118.372 119.914 0.043 0.000 3.102 117 V HA 0.898 5.016 4.120 -0.003 0.000 0.312 117 V C -0.977 175.047 176.094 -0.116 0.000 1.135 117 V CA -0.918 61.357 62.300 -0.042 0.000 1.022 117 V CB 1.656 33.417 31.823 -0.102 0.000 1.056 117 V HN 1.278 nan 8.190 nan 0.000 0.436 118 K N 1.560 121.807 120.400 -0.255 0.000 2.324 118 K HA 0.554 4.872 4.320 -0.003 0.000 0.253 118 K C -1.806 174.348 176.600 -0.743 0.000 0.932 118 K CA -0.588 55.479 56.287 -0.367 0.000 0.799 118 K CB 1.778 34.067 32.500 -0.352 0.000 1.154 118 K HN 0.801 nan 8.250 nan 0.000 0.425 119 W N 3.440 124.349 121.300 -0.652 0.000 2.449 119 W HA 0.445 5.103 4.660 -0.004 0.000 0.331 119 W C -0.588 175.257 176.519 -1.124 0.000 1.119 119 W CA -0.324 56.571 57.345 -0.749 0.000 1.240 119 W CB 0.827 30.055 29.460 -0.388 0.000 1.251 119 W HN 0.360 nan 8.180 nan 0.000 0.576 120 F N 1.384 121.069 119.950 -0.441 0.000 2.598 120 F HA 0.623 5.148 4.527 -0.003 0.000 0.327 120 F C -0.240 175.128 175.800 -0.719 0.000 1.057 120 F CA -1.455 56.069 58.000 -0.793 0.000 0.957 120 F CB 1.398 39.445 39.000 -1.588 0.000 1.278 120 F HN 0.155 nan 8.300 nan 0.000 0.484 121 c N 1.280 119.704 118.600 -0.294 0.000 2.551 121 c HA 0.930 5.498 4.570 -0.003 0.000 0.332 121 c C -0.123 174.029 174.090 0.104 0.000 1.139 121 c CA 0.288 56.578 56.329 -0.065 0.000 1.328 121 c CB 0.335 42.830 42.510 -0.024 0.000 1.903 121 c HN 1.151 nan 8.230 nan 0.000 0.459 122 G N 4.014 113.001 108.800 0.313 0.000 2.450 122 G HA2 0.335 4.293 3.960 -0.003 0.000 0.273 122 G HA3 0.335 4.293 3.960 -0.003 0.000 0.273 122 G C -1.769 173.304 174.900 0.289 0.000 1.221 122 G CA -0.501 44.796 45.100 0.327 0.000 0.900 122 G HN 0.780 nan 8.290 nan 0.000 0.483 123 Q N 0.984 120.914 119.800 0.216 0.000 2.327 123 Q HA 0.339 4.677 4.340 -0.003 0.000 0.254 123 Q C -2.226 173.824 176.000 0.083 0.000 0.952 123 Q CA -1.364 54.514 55.803 0.124 0.000 0.884 123 Q CB 0.995 29.782 28.738 0.081 0.000 1.224 123 Q HN 0.154 nan 8.270 nan 0.000 0.422 124 P HA -0.214 nan 4.420 nan 0.000 0.265 124 P C -1.128 176.110 177.300 -0.103 0.000 1.151 124 P CA 0.638 63.735 63.100 -0.004 0.000 0.755 124 P CB 0.344 32.039 31.700 -0.009 0.000 0.756 125 V N 3.364 123.177 119.914 -0.169 0.000 3.114 125 V HA 0.600 4.718 4.120 -0.003 0.000 0.308 125 V C -0.692 175.259 176.094 -0.237 0.000 1.168 125 V CA -0.297 61.817 62.300 -0.309 0.000 1.015 125 V CB 2.894 34.293 31.823 -0.705 0.000 1.050 125 V HN 0.475 nan 8.190 nan 0.000 0.433 126 T N 4.082 118.493 114.554 -0.238 0.000 2.885 126 T HA 0.530 4.878 4.350 -0.003 0.000 0.285 126 T C -0.592 173.992 174.700 -0.194 0.000 1.019 126 T CA -0.463 61.534 62.100 -0.172 0.000 1.010 126 T CB 1.398 70.186 68.868 -0.133 0.000 1.022 126 T HN 0.787 nan 8.240 nan 0.000 0.466 127 R N 1.204 121.612 120.500 -0.152 0.000 2.297 127 R HA 0.444 4.782 4.340 -0.003 0.000 0.308 127 R C 0.478 176.728 176.300 -0.084 0.000 1.029 127 R CA -0.141 55.871 56.100 -0.146 0.000 0.929 127 R CB 0.579 30.786 30.300 -0.154 0.000 1.046 127 R HN 0.664 nan 8.270 nan 0.000 0.461 128 T N 2.229 116.743 114.554 -0.068 0.000 2.914 128 T HA 0.005 4.353 4.350 -0.003 0.000 0.240 128 T C -0.235 174.471 174.700 0.010 0.000 1.025 128 T CA 0.779 62.859 62.100 -0.032 0.000 1.198 128 T CB 0.015 68.863 68.868 -0.034 0.000 0.892 128 T HN 0.829 nan 8.240 nan 0.000 0.417 129 D N -0.023 120.397 120.400 0.034 0.000 2.553 129 D HA 0.313 4.951 4.640 -0.003 0.000 0.249 129 D C -0.194 176.197 176.300 0.152 0.000 1.062 129 D CA -0.644 53.408 54.000 0.086 0.000 1.085 129 D CB 0.128 40.975 40.800 0.078 0.000 1.350 129 D HN -0.185 nan 8.370 nan 0.000 0.575 130 D N -1.457 119.088 120.400 0.242 0.000 2.354 130 D HA -0.049 4.589 4.640 -0.003 0.000 0.216 130 D C -0.010 176.578 176.300 0.480 0.000 0.970 130 D CA 1.186 55.459 54.000 0.456 0.000 0.905 130 D CB 0.058 41.089 40.800 0.385 0.000 0.903 130 D HN 0.476 nan 8.370 nan 0.000 0.508 131 D N -1.010 119.542 120.400 0.254 0.000 2.760 131 D HA 0.117 4.756 4.640 -0.003 0.000 0.314 131 D C -1.159 175.206 176.300 0.109 0.000 1.464 131 D CA -0.169 53.953 54.000 0.204 0.000 0.797 131 D CB 0.507 41.418 40.800 0.184 0.000 1.149 131 D HN -0.199 nan 8.370 nan 0.000 0.455 132 T N -0.433 114.157 114.554 0.060 0.000 3.193 132 T HA 0.499 4.847 4.350 -0.003 0.000 0.332 132 T C -0.679 173.987 174.700 -0.057 0.000 1.208 132 T CA -0.668 61.440 62.100 0.014 0.000 1.080 132 T CB 1.625 70.511 68.868 0.031 0.000 1.180 132 T HN 0.023 nan 8.240 nan 0.000 0.469 133 V N -0.556 119.288 119.914 -0.117 0.000 3.155 133 V HA 1.123 5.241 4.120 -0.003 0.000 0.313 133 V C -0.701 175.296 176.094 -0.163 0.000 1.162 133 V CA -1.262 60.900 62.300 -0.230 0.000 1.048 133 V CB 1.528 33.046 31.823 -0.508 0.000 1.092 133 V HN 1.349 nan 8.190 nan 0.000 0.447 134 A N -0.042 122.636 122.820 -0.236 0.000 2.606 134 A HA 0.691 5.009 4.320 -0.003 0.000 0.293 134 A C -1.244 176.153 177.584 -0.312 0.000 1.082 134 A CA -0.614 51.256 52.037 -0.279 0.000 0.685 134 A CB 1.334 20.157 19.000 -0.295 0.000 1.284 134 A HN 0.884 nan 8.150 nan 0.000 0.408 135 D N 1.600 121.772 120.400 -0.381 0.000 2.531 135 D HA 0.302 4.940 4.640 -0.003 0.000 0.239 135 D C 0.832 177.008 176.300 -0.206 0.000 1.144 135 D CA 1.291 55.135 54.000 -0.261 0.000 0.869 135 D CB 0.896 41.540 40.800 -0.261 0.000 1.160 135 D HN 0.708 nan 8.370 nan 0.000 0.484 136 A N 4.041 126.767 122.820 -0.156 0.000 3.074 136 A HA -0.004 4.314 4.320 -0.003 0.000 0.251 136 A C 0.541 178.070 177.584 -0.092 0.000 1.695 136 A CA -0.613 51.354 52.037 -0.117 0.000 1.343 136 A CB -0.489 18.455 19.000 -0.093 0.000 1.078 136 A HN 0.330 nan 8.150 nan 0.000 0.644 137 K N 1.198 121.535 120.400 -0.106 0.000 2.437 137 K HA -0.035 4.283 4.320 -0.003 0.000 0.277 137 K C -0.568 175.994 176.600 -0.062 0.000 1.073 137 K CA 1.021 57.259 56.287 -0.082 0.000 1.105 137 K CB 0.536 32.977 32.500 -0.097 0.000 0.881 137 K HN 0.578 nan 8.250 nan 0.000 0.475 138 D N 1.918 122.291 120.400 -0.044 0.000 2.184 138 D HA 0.033 4.671 4.640 -0.003 0.000 0.508 138 D C 0.895 177.180 176.300 -0.024 0.000 0.947 138 D CA 0.462 54.441 54.000 -0.035 0.000 1.032 138 D CB -0.365 40.415 40.800 -0.034 0.000 1.460 138 D HN 0.680 nan 8.370 nan 0.000 0.467 139 G N 1.282 110.071 108.800 -0.019 0.000 2.184 139 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.206 139 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.206 139 G C 0.701 175.599 174.900 -0.003 0.000 0.995 139 G CA 0.281 45.375 45.100 -0.010 0.000 0.651 139 G HN 0.313 nan 8.290 nan 0.000 0.511 140 K N 1.277 121.674 120.400 -0.005 0.000 2.440 140 K HA 0.172 4.490 4.320 -0.003 0.000 0.206 140 K C 0.567 177.172 176.600 0.008 0.000 1.025 140 K CA -0.034 56.254 56.287 0.001 0.000 1.135 140 K CB 0.675 33.173 32.500 -0.003 0.000 0.856 140 K HN 0.730 nan 8.250 nan 0.000 0.502 141 E N 1.632 121.839 120.200 0.011 0.000 2.354 141 E HA 0.120 4.468 4.350 -0.003 0.000 0.269 141 E C 0.006 176.630 176.600 0.040 0.000 1.036 141 E CA -0.327 56.087 56.400 0.024 0.000 0.876 141 E CB 1.108 30.822 29.700 0.022 0.000 1.009 141 E HN 0.045 nan 8.360 nan 0.000 0.416 142 I N 2.980 123.580 120.570 0.051 0.000 2.598 142 I HA -0.078 4.090 4.170 -0.003 0.000 0.284 142 I C 0.718 176.899 176.117 0.106 0.000 1.140 142 I CA 0.201 61.546 61.300 0.076 0.000 1.420 142 I CB 0.165 38.207 38.000 0.070 0.000 1.387 142 I HN 0.329 nan 8.210 nan 0.000 0.553 143 D N 5.490 125.988 120.400 0.164 0.000 2.493 143 D HA -0.051 4.587 4.640 -0.003 0.000 0.240 143 D C 1.303 177.626 176.300 0.038 0.000 1.142 143 D CA 0.274 54.340 54.000 0.111 0.000 0.872 143 D CB 0.936 41.824 40.800 0.145 0.000 1.173 143 D HN 0.605 nan 8.370 nan 0.000 0.467 144 T N 2.824 117.379 114.554 0.002 0.000 2.714 144 T HA -0.271 4.077 4.350 -0.003 0.000 0.268 144 T C 1.840 176.493 174.700 -0.079 0.000 1.036 144 T CA 1.726 63.816 62.100 -0.016 0.000 1.148 144 T CB -0.113 68.749 68.868 -0.011 0.000 0.856 144 T HN 0.575 nan 8.240 nan 0.000 0.462 145 K N 0.600 120.886 120.400 -0.190 0.000 2.280 145 K HA -0.151 4.167 4.320 -0.003 0.000 0.202 145 K C 1.648 178.037 176.600 -0.351 0.000 1.047 145 K CA 1.484 57.596 56.287 -0.292 0.000 0.942 145 K CB -0.328 31.939 32.500 -0.389 0.000 0.739 145 K HN 0.459 nan 8.250 nan 0.000 0.457 146 H N 0.294 119.355 119.070 -0.015 0.000 2.539 146 H HA 0.246 4.800 4.556 -0.003 0.000 0.269 146 H C 0.206 175.514 175.328 -0.032 0.000 0.980 146 H CA 0.039 56.067 56.048 -0.034 0.000 1.152 146 H CB 0.125 29.861 29.762 -0.043 0.000 1.407 146 H HN 0.100 nan 8.280 nan 0.000 0.564 147 L N 2.296 123.546 121.223 0.045 0.000 2.307 147 L HA 0.293 4.631 4.340 -0.003 0.000 0.282 147 L C -1.955 174.923 176.870 0.015 0.000 1.051 147 L CA -1.997 52.865 54.840 0.037 0.000 0.804 147 L CB 1.299 43.387 42.059 0.048 0.000 1.197 147 L HN -0.145 nan 8.230 nan 0.000 0.431 148 P HA -0.047 nan 4.420 nan 0.000 0.271 148 P C 0.446 177.751 177.300 0.009 0.000 1.233 148 P CA 0.038 63.140 63.100 0.002 0.000 0.795 148 P CB 0.587 32.285 31.700 -0.003 0.000 0.936 149 S N -0.686 115.018 115.700 0.007 0.000 2.453 149 S HA -0.086 4.382 4.470 -0.003 0.000 0.231 149 S C 1.492 176.100 174.600 0.013 0.000 1.005 149 S CA 1.592 59.798 58.200 0.010 0.000 0.949 149 S CB -0.995 62.210 63.200 0.008 0.000 0.774 149 S HN 0.694 nan 8.310 nan 0.000 0.510 150 T N -2.867 111.691 114.554 0.008 0.000 3.148 150 T HA 0.125 4.473 4.350 -0.003 0.000 0.253 150 T C 0.809 175.515 174.700 0.010 0.000 1.134 150 T CA 0.160 62.263 62.100 0.004 0.000 1.051 150 T CB -0.426 68.436 68.868 -0.009 0.000 0.959 150 T HN 0.321 nan 8.240 nan 0.000 0.525 151 c N 2.291 120.905 118.600 0.023 0.000 2.955 151 c HA 0.528 5.096 4.570 -0.003 0.000 0.229 151 c C 0.873 175.003 174.090 0.067 0.000 1.842 151 c CA -0.766 55.587 56.329 0.041 0.000 1.539 151 c CB -1.158 41.375 42.510 0.039 0.000 2.869 151 c HN 0.310 nan 8.230 nan 0.000 0.503 152 R N 0.982 121.520 120.500 0.065 0.000 2.552 152 R HA 0.225 4.563 4.340 -0.003 0.000 0.314 152 R C -0.342 176.017 176.300 0.098 0.000 1.041 152 R CA -0.147 55.996 56.100 0.072 0.000 1.076 152 R CB -0.254 30.074 30.300 0.046 0.000 1.290 152 R HN 0.612 nan 8.270 nan 0.000 0.563 153 D N 1.431 121.911 120.400 0.133 0.000 2.424 153 D HA 0.042 4.680 4.640 -0.003 0.000 0.244 153 D C 0.044 176.503 176.300 0.265 0.000 1.134 153 D CA 0.433 54.533 54.000 0.167 0.000 0.881 153 D CB 0.872 41.757 40.800 0.141 0.000 1.191 153 D HN 0.060 nan 8.370 nan 0.000 0.445 154 N N 0.363 119.140 118.700 0.130 0.000 2.495 154 N HA 0.119 4.857 4.740 -0.003 0.000 0.280 154 N C 1.266 176.767 175.510 -0.015 0.000 1.168 154 N CA -0.809 52.277 53.050 0.060 0.000 0.978 154 N CB 0.906 39.336 38.487 -0.095 0.000 1.191 154 N HN 0.386 nan 8.380 nan 0.000 0.497 155 F N 0.787 120.686 119.950 -0.086 0.000 2.184 155 F HA -0.186 4.339 4.527 -0.003 0.000 0.301 155 F C 1.168 176.864 175.800 -0.174 0.000 1.076 155 F CA 0.969 58.802 58.000 -0.278 0.000 1.295 155 F CB -0.417 38.406 39.000 -0.296 0.000 1.026 155 F HN 0.417 nan 8.300 nan 0.000 0.494 156 D N 0.502 120.128 120.400 -1.290 0.000 2.427 156 D HA 0.314 4.952 4.640 -0.003 0.000 0.224 156 D C 0.578 176.579 176.300 -0.499 0.000 1.157 156 D CA 0.032 53.533 54.000 -0.833 0.000 0.828 156 D CB -0.649 39.554 40.800 -0.996 0.000 0.974 156 D HN 0.460 nan 8.370 nan 0.000 0.498 157 A N 0.405 122.940 122.820 -0.474 0.000 2.498 157 A HA 0.330 4.648 4.320 -0.003 0.000 0.239 157 A C 0.503 177.757 177.584 -0.550 0.000 1.068 157 A CA -0.077 51.683 52.037 -0.462 0.000 0.766 157 A CB 0.577 19.275 19.000 -0.503 0.000 1.003 157 A HN 0.238 nan 8.150 nan 0.000 0.497 158 K N 0.000 120.285 120.400 -0.191 0.000 2.780 158 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 158 K CA 0.000 56.301 56.287 0.023 0.000 0.838 158 K CB 0.000 32.505 32.500 0.008 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543