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 1dd4_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTIDEIIEAI EKLTVSELAE LVKKLEDKFG VTAAAPVAVA AAPVAGAAAG DATA SEQUENCE AAQEEKTEFD VVLKSFGQNK IQVIKVVREI TGLGLKEAKD LVEKAGSPDA DATA SEQUENCE VIKSGVSKEE AEEIKKKLEE AGAEVELK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 T N 0.796 115.355 114.554 0.008 0.000 2.899 2 T HA 0.452 4.802 4.350 0.000 0.000 0.284 2 T C 1.348 176.053 174.700 0.008 0.000 1.004 2 T CA -0.402 61.703 62.100 0.007 0.000 1.043 2 T CB 0.748 69.619 68.868 0.005 0.000 1.013 2 T HN 0.477 nan 8.240 nan 0.000 0.518 3 I N 1.029 121.603 120.570 0.008 0.000 2.151 3 I HA -0.237 3.933 4.170 0.000 0.000 0.243 3 I C 2.180 178.302 176.117 0.008 0.000 1.080 3 I CA 1.391 62.697 61.300 0.009 0.000 1.339 3 I CB -0.159 37.845 38.000 0.007 0.000 1.039 3 I HN 0.634 nan 8.210 nan 0.000 0.409 4 D N 0.673 121.076 120.400 0.006 0.000 2.123 4 D HA -0.196 4.444 4.640 0.000 0.000 0.196 4 D C 2.105 178.408 176.300 0.005 0.000 0.992 4 D CA 1.394 55.397 54.000 0.005 0.000 0.833 4 D CB -0.211 40.591 40.800 0.003 0.000 0.954 4 D HN 0.485 nan 8.370 nan 0.000 0.455 5 E N 0.018 120.221 120.200 0.005 0.000 2.208 5 E HA -0.045 4.305 4.350 0.000 0.000 0.193 5 E C 2.292 178.896 176.600 0.006 0.000 0.988 5 E CA 0.248 56.651 56.400 0.005 0.000 0.828 5 E CB 0.103 29.806 29.700 0.005 0.000 0.763 5 E HN 0.341 nan 8.360 nan 0.000 0.478 6 I N 0.882 121.457 120.570 0.008 0.000 2.439 6 I HA -0.218 3.952 4.170 0.000 0.000 0.251 6 I C 2.236 178.358 176.117 0.008 0.000 1.139 6 I CA 0.899 62.205 61.300 0.010 0.000 1.438 6 I CB -0.141 37.868 38.000 0.015 0.000 1.085 6 I HN 0.109 nan 8.210 nan 0.000 0.427 7 I N 0.714 121.288 120.570 0.007 0.000 2.163 7 I HA -0.244 3.926 4.170 0.000 0.000 0.240 7 I C 2.443 178.562 176.117 0.003 0.000 1.081 7 I CA 1.444 62.748 61.300 0.006 0.000 1.353 7 I CB -0.340 37.663 38.000 0.005 0.000 1.054 7 I HN 0.188 nan 8.210 nan 0.000 0.407 8 E N 1.044 121.246 120.200 0.003 0.000 2.058 8 E HA -0.247 4.103 4.350 0.000 0.000 0.194 8 E C 2.323 178.923 176.600 0.001 0.000 0.997 8 E CA 1.444 57.845 56.400 0.001 0.000 0.801 8 E CB -0.237 29.464 29.700 0.001 0.000 0.746 8 E HN 0.516 nan 8.360 nan 0.000 0.450 9 A N 1.303 124.124 122.820 0.002 0.000 1.865 9 A HA -0.202 4.118 4.320 0.000 0.000 0.217 9 A C 2.220 179.804 177.584 -0.000 0.000 1.191 9 A CA 1.220 53.258 52.037 0.001 0.000 0.623 9 A CB -0.686 18.316 19.000 0.002 0.000 0.826 9 A HN 0.164 nan 8.150 nan 0.000 0.444 10 I N -0.360 120.211 120.570 0.001 0.000 2.208 10 I HA -0.275 3.895 4.170 0.000 0.000 0.245 10 I C 2.288 178.404 176.117 -0.002 0.000 1.097 10 I CA 1.748 63.048 61.300 0.000 0.000 1.363 10 I CB -0.421 37.581 38.000 0.003 0.000 1.051 10 I HN 0.461 nan 8.210 nan 0.000 0.413 11 E N 0.309 120.508 120.200 -0.001 0.000 2.472 11 E HA -0.174 4.176 4.350 0.000 0.000 0.200 11 E C 1.592 178.189 176.600 -0.005 0.000 1.046 11 E CA 0.594 56.992 56.400 -0.003 0.000 0.871 11 E CB 0.108 29.807 29.700 -0.002 0.000 0.806 11 E HN 0.419 nan 8.360 nan 0.000 0.533 12 K N 0.053 120.451 120.400 -0.004 0.000 2.358 12 K HA 0.165 4.485 4.320 0.000 0.000 0.197 12 K C 0.263 176.859 176.600 -0.007 0.000 1.025 12 K CA -0.188 56.096 56.287 -0.005 0.000 1.104 12 K CB 0.525 33.023 32.500 -0.004 0.000 0.855 12 K HN 0.022 nan 8.250 nan 0.000 0.531 13 L N 1.271 122.490 121.223 -0.007 0.000 2.467 13 L HA 0.042 4.382 4.340 0.000 0.000 0.270 13 L C 0.737 177.601 176.870 -0.010 0.000 1.205 13 L CA 0.113 54.948 54.840 -0.008 0.000 0.828 13 L CB 0.666 42.720 42.059 -0.008 0.000 1.101 13 L HN -0.013 nan 8.230 nan 0.000 0.479 14 T N 0.825 115.372 114.554 -0.010 0.000 2.868 14 T HA 0.077 4.427 4.350 0.000 0.000 0.292 14 T C 1.361 176.053 174.700 -0.013 0.000 1.028 14 T CA -0.658 61.435 62.100 -0.012 0.000 1.059 14 T CB 1.591 70.453 68.868 -0.011 0.000 0.991 14 T HN 0.362 nan 8.240 nan 0.000 0.531 15 V N 2.770 122.675 119.914 -0.015 0.000 2.332 15 V HA -0.165 3.955 4.120 0.000 0.000 0.248 15 V C 2.603 178.690 176.094 -0.012 0.000 1.055 15 V CA 2.045 64.336 62.300 -0.014 0.000 1.038 15 V CB -0.679 31.134 31.823 -0.017 0.000 0.651 15 V HN 0.907 nan 8.190 nan 0.000 0.450 16 S N -0.604 115.089 115.700 -0.011 0.000 2.368 16 S HA -0.215 4.255 4.470 0.000 0.000 0.225 16 S C 1.907 176.501 174.600 -0.011 0.000 1.030 16 S CA 1.576 59.770 58.200 -0.010 0.000 0.999 16 S CB -0.286 62.910 63.200 -0.008 0.000 0.844 16 S HN 0.704 nan 8.310 nan 0.000 0.459 17 E N 0.929 121.122 120.200 -0.011 0.000 2.077 17 E HA -0.117 4.233 4.350 0.000 0.000 0.193 17 E C 2.060 178.652 176.600 -0.014 0.000 0.989 17 E CA 0.905 57.297 56.400 -0.012 0.000 0.800 17 E CB -0.314 29.379 29.700 -0.011 0.000 0.746 17 E HN 0.392 nan 8.360 nan 0.000 0.452 18 L N 0.686 121.902 121.223 -0.012 0.000 1.994 18 L HA -0.220 4.120 4.340 0.000 0.000 0.208 18 L C 2.624 179.486 176.870 -0.013 0.000 1.071 18 L CA 1.209 56.042 54.840 -0.011 0.000 0.745 18 L CB -0.501 41.552 42.059 -0.009 0.000 0.892 18 L HN 0.143 nan 8.230 nan 0.000 0.431 19 A N -0.178 122.635 122.820 -0.012 0.000 1.892 19 A HA -0.302 4.018 4.320 0.000 0.000 0.218 19 A C 2.195 179.769 177.584 -0.017 0.000 1.188 19 A CA 2.227 54.257 52.037 -0.012 0.000 0.631 19 A CB -0.583 18.411 19.000 -0.010 0.000 0.822 19 A HN 0.428 nan 8.150 nan 0.000 0.447 20 E N -0.281 119.908 120.200 -0.018 0.000 2.152 20 E HA -0.092 4.258 4.350 0.000 0.000 0.192 20 E C 1.803 178.383 176.600 -0.033 0.000 0.983 20 E CA 0.995 57.380 56.400 -0.024 0.000 0.818 20 E CB -0.370 29.317 29.700 -0.022 0.000 0.758 20 E HN 0.579 nan 8.360 nan 0.000 0.467 21 L N -0.617 120.587 121.223 -0.031 0.000 2.027 21 L HA -0.135 4.205 4.340 0.000 0.000 0.206 21 L C 2.109 178.951 176.870 -0.048 0.000 1.074 21 L CA 1.187 56.004 54.840 -0.039 0.000 0.745 21 L CB -0.218 41.825 42.059 -0.027 0.000 0.898 21 L HN 0.066 nan 8.230 nan 0.000 0.433 22 V N 0.211 120.106 119.914 -0.031 0.000 2.343 22 V HA -0.310 3.810 4.120 0.000 0.000 0.247 22 V C 2.578 178.650 176.094 -0.037 0.000 1.051 22 V CA 2.175 64.459 62.300 -0.027 0.000 1.036 22 V CB -0.702 31.114 31.823 -0.011 0.000 0.654 22 V HN 0.498 nan 8.190 nan 0.000 0.451 23 K N 0.365 120.744 120.400 -0.035 0.000 2.032 23 K HA -0.231 4.089 4.320 0.000 0.000 0.209 23 K C 2.244 178.809 176.600 -0.059 0.000 1.048 23 K CA 1.653 57.918 56.287 -0.036 0.000 0.927 23 K CB -0.156 32.327 32.500 -0.029 0.000 0.712 23 K HN 0.374 nan 8.250 nan 0.000 0.441 24 K N 0.603 120.959 120.400 -0.074 0.000 2.103 24 K HA -0.140 4.180 4.320 0.000 0.000 0.207 24 K C 2.214 178.706 176.600 -0.180 0.000 1.048 24 K CA 1.317 57.539 56.287 -0.109 0.000 0.930 24 K CB -0.165 32.271 32.500 -0.106 0.000 0.716 24 K HN 0.234 nan 8.250 nan 0.000 0.444 25 L N 0.937 122.047 121.223 -0.188 0.000 2.017 25 L HA -0.191 4.149 4.340 0.000 0.000 0.208 25 L C 2.260 179.019 176.870 -0.185 0.000 1.073 25 L CA 1.401 56.065 54.840 -0.292 0.000 0.745 25 L CB -0.400 41.570 42.059 -0.148 0.000 0.894 25 L HN 0.224 nan 8.230 nan 0.000 0.432 26 E N -0.146 120.011 120.200 -0.071 0.000 2.153 26 E HA -0.220 4.130 4.350 0.000 0.000 0.194 26 E C 1.668 178.253 176.600 -0.026 0.000 0.988 26 E CA 1.108 57.499 56.400 -0.015 0.000 0.811 26 E CB 0.022 29.718 29.700 -0.005 0.000 0.746 26 E HN 0.464 nan 8.360 nan 0.000 0.466 27 D N 0.352 120.714 120.400 -0.063 0.000 2.103 27 D HA -0.108 4.532 4.640 0.000 0.000 0.199 27 D C 1.828 178.091 176.300 -0.061 0.000 0.978 27 D CA 0.968 54.937 54.000 -0.052 0.000 0.829 27 D CB -0.017 40.748 40.800 -0.059 0.000 0.981 27 D HN 0.010 nan 8.370 nan 0.000 0.464 28 K N -0.404 119.904 120.400 -0.153 0.000 2.001 28 K HA -0.081 4.239 4.320 0.000 0.000 0.208 28 K C 1.673 178.282 176.600 0.015 0.000 1.048 28 K CA 1.044 57.222 56.287 -0.182 0.000 0.932 28 K CB -0.008 32.206 32.500 -0.477 0.000 0.715 28 K HN -0.015 nan 8.250 nan 0.000 0.437 29 F N 0.006 119.956 119.950 -0.000 0.000 2.754 29 F HA 0.337 4.865 4.527 0.001 0.000 0.297 29 F C 0.936 176.736 175.800 -0.000 0.000 1.122 29 F CA 0.329 58.329 58.000 -0.000 0.000 1.400 29 F CB 0.104 39.104 39.000 -0.000 0.000 1.117 29 F HN 0.235 nan 8.300 nan 0.000 0.587 30 G N -0.169 108.730 108.800 0.166 0.000 2.663 30 G HA2 -0.110 3.850 3.960 0.000 0.000 0.686 30 G HA3 -0.110 3.850 3.960 0.000 0.000 0.686 30 G C 0.369 175.323 174.900 0.090 0.000 1.246 30 G CA -0.597 44.562 45.100 0.099 0.000 0.795 30 G HN -0.086 nan 8.290 nan 0.000 0.627 31 V N 0.902 120.849 119.914 0.055 0.000 2.427 31 V HA -0.146 3.974 4.120 0.000 0.000 0.248 31 V C 3.026 179.150 176.094 0.049 0.000 1.051 31 V CA 3.011 65.338 62.300 0.045 0.000 1.048 31 V CB -0.984 30.856 31.823 0.028 0.000 0.666 31 V HN 0.960 nan 8.190 nan 0.000 0.456 32 T N 0.590 115.171 114.554 0.045 0.000 2.668 32 T HA -0.143 4.207 4.350 0.000 0.000 0.262 32 T C 2.085 176.810 174.700 0.042 0.000 1.045 32 T CA 1.770 63.890 62.100 0.035 0.000 1.152 32 T CB -0.460 68.422 68.868 0.023 0.000 0.864 32 T HN 0.557 nan 8.240 nan 0.000 0.419 33 A N 1.105 123.957 122.820 0.054 0.000 1.972 33 A HA 0.209 4.529 4.320 0.000 0.000 0.219 33 A C 2.425 180.075 177.584 0.109 0.000 1.169 33 A CA 1.734 53.797 52.037 0.043 0.000 0.635 33 A CB -0.774 18.230 19.000 0.006 0.000 0.810 33 A HN 0.511 nan 8.150 nan 0.000 0.446 34 A N -0.727 122.194 122.820 0.168 0.000 2.178 34 A HA 0.456 4.776 4.320 0.000 0.000 0.211 34 A C 2.264 179.907 177.584 0.097 0.000 1.157 34 A CA 1.190 53.339 52.037 0.187 0.000 0.780 34 A CB -0.638 18.459 19.000 0.162 0.000 0.828 34 A HN 0.901 nan 8.150 nan 0.000 0.476 35 A N 1.172 124.031 122.820 0.066 0.000 1.948 35 A HA -0.082 4.238 4.320 0.000 0.000 0.220 35 A C 0.188 177.794 177.584 0.037 0.000 1.177 35 A CA 1.943 54.005 52.037 0.041 0.000 0.636 35 A CB -1.596 17.422 19.000 0.030 0.000 0.815 35 A HN 0.437 nan 8.150 nan 0.000 0.449 36 P HA -0.147 nan 4.420 nan 0.000 0.214 36 P C 1.594 178.914 177.300 0.034 0.000 1.163 36 P CA 1.657 64.775 63.100 0.031 0.000 0.889 36 P CB -0.130 31.587 31.700 0.029 0.000 0.790 37 V N -0.434 119.510 119.914 0.050 0.000 2.548 37 V HA -0.190 3.930 4.120 0.000 0.000 0.249 37 V C 2.406 178.519 176.094 0.030 0.000 1.055 37 V CA 1.893 64.219 62.300 0.045 0.000 1.065 37 V CB -1.722 30.140 31.823 0.065 0.000 0.681 37 V HN 0.094 nan 8.190 nan 0.000 0.462 38 A N 0.975 123.813 122.820 0.031 0.000 1.865 38 A HA -0.185 4.135 4.320 0.000 0.000 0.217 38 A C 2.429 180.021 177.584 0.014 0.000 1.191 38 A CA 2.457 54.506 52.037 0.019 0.000 0.623 38 A CB -0.863 18.148 19.000 0.020 0.000 0.826 38 A HN 0.652 nan 8.150 nan 0.000 0.444 39 V N -2.682 117.241 119.914 0.016 0.000 2.515 39 V HA 0.052 4.172 4.120 0.000 0.000 0.250 39 V C 2.429 178.529 176.094 0.010 0.000 1.058 39 V CA 1.847 64.154 62.300 0.011 0.000 1.064 39 V CB -1.204 30.626 31.823 0.011 0.000 0.675 39 V HN 0.529 nan 8.190 nan 0.000 0.461 40 A N 0.426 123.254 122.820 0.013 0.000 1.968 40 A HA 0.339 4.659 4.320 0.000 0.000 0.217 40 A C 2.384 179.973 177.584 0.009 0.000 1.169 40 A CA 1.680 53.724 52.037 0.011 0.000 0.638 40 A CB -0.733 18.275 19.000 0.014 0.000 0.812 40 A HN 0.930 nan 8.150 nan 0.000 0.446 41 A N -0.341 122.485 122.820 0.009 0.000 2.021 41 A HA 0.386 4.706 4.320 0.000 0.000 0.216 41 A C 2.382 179.967 177.584 0.002 0.000 1.163 41 A CA 1.350 53.390 52.037 0.005 0.000 0.676 41 A CB -0.774 18.230 19.000 0.006 0.000 0.818 41 A HN 0.893 nan 8.150 nan 0.000 0.453 42 A N 1.000 123.822 122.820 0.003 0.000 1.884 42 A HA -0.126 4.194 4.320 0.000 0.000 0.219 42 A C 0.210 177.793 177.584 -0.001 0.000 1.197 42 A CA 2.146 54.183 52.037 0.001 0.000 0.637 42 A CB -1.792 17.209 19.000 0.002 0.000 0.827 42 A HN 0.443 nan 8.150 nan 0.000 0.450 43 P HA -0.075 nan 4.420 nan 0.000 0.218 43 P C 1.487 178.785 177.300 -0.003 0.000 1.149 43 P CA 1.184 64.283 63.100 -0.002 0.000 0.817 43 P CB -0.087 31.612 31.700 -0.000 0.000 0.785 44 V N -0.008 119.904 119.914 -0.003 0.000 2.358 44 V HA -0.202 3.918 4.120 0.000 0.000 0.246 44 V C 2.436 178.526 176.094 -0.007 0.000 1.047 44 V CA 2.123 64.421 62.300 -0.004 0.000 1.035 44 V CB -1.706 30.115 31.823 -0.002 0.000 0.658 44 V HN 0.098 nan 8.190 nan 0.000 0.452 45 A N 0.787 123.603 122.820 -0.006 0.000 1.873 45 A HA -0.041 4.279 4.320 0.000 0.000 0.215 45 A C 2.439 180.016 177.584 -0.011 0.000 1.186 45 A CA 1.859 53.891 52.037 -0.009 0.000 0.616 45 A CB -1.300 17.696 19.000 -0.008 0.000 0.823 45 A HN 0.500 nan 8.150 nan 0.000 0.442 46 G N -0.337 108.458 108.800 -0.009 0.000 2.446 46 G HA2 -0.044 3.916 3.960 0.000 0.000 0.217 46 G HA3 -0.044 3.916 3.960 0.000 0.000 0.217 46 G C 1.778 176.670 174.900 -0.013 0.000 1.168 46 G CA 1.694 46.788 45.100 -0.010 0.000 0.771 46 G HN 0.814 nan 8.290 nan 0.000 0.551 47 A N 1.347 124.160 122.820 -0.012 0.000 1.873 47 A HA 0.118 4.438 4.320 0.000 0.000 0.218 47 A C 2.873 180.446 177.584 -0.018 0.000 1.193 47 A CA 2.795 54.824 52.037 -0.013 0.000 0.629 47 A CB -1.051 17.942 19.000 -0.011 0.000 0.826 47 A HN 0.941 nan 8.150 nan 0.000 0.447 48 A N -0.340 122.469 122.820 -0.018 0.000 1.883 48 A HA 0.123 4.443 4.320 0.000 0.000 0.217 48 A C 2.549 180.115 177.584 -0.031 0.000 1.186 48 A CA 2.390 54.413 52.037 -0.023 0.000 0.624 48 A CB -1.163 17.825 19.000 -0.020 0.000 0.822 48 A HN 1.209 nan 8.150 nan 0.000 0.444 49 A N -0.490 122.313 122.820 -0.028 0.000 1.892 49 A HA 0.031 4.351 4.320 0.000 0.000 0.218 49 A C 2.422 179.981 177.584 -0.043 0.000 1.188 49 A CA 2.101 54.118 52.037 -0.034 0.000 0.631 49 A CB -1.468 17.517 19.000 -0.025 0.000 0.822 49 A HN 0.850 nan 8.150 nan 0.000 0.447 50 G N -1.110 107.670 108.800 -0.034 0.000 2.471 50 G HA2 0.087 4.047 3.960 0.000 0.000 0.219 50 G HA3 0.087 4.047 3.960 0.000 0.000 0.219 50 G C 1.555 176.428 174.900 -0.045 0.000 1.125 50 G CA 1.281 46.359 45.100 -0.036 0.000 0.775 50 G HN 0.803 nan 8.290 nan 0.000 0.548 51 A N 0.961 123.755 122.820 -0.044 0.000 1.930 51 A HA 0.474 4.794 4.320 0.000 0.000 0.215 51 A C 2.763 180.305 177.584 -0.070 0.000 1.176 51 A CA 1.681 53.690 52.037 -0.047 0.000 0.632 51 A CB -0.588 18.390 19.000 -0.036 0.000 0.819 51 A HN 0.605 nan 8.150 nan 0.000 0.445 52 A N -0.572 122.199 122.820 -0.081 0.000 1.908 52 A HA -0.217 4.103 4.320 0.000 0.000 0.218 52 A C 2.158 179.629 177.584 -0.187 0.000 1.181 52 A CA 2.148 54.113 52.037 -0.119 0.000 0.627 52 A CB -0.531 18.405 19.000 -0.107 0.000 0.818 52 A HN 0.534 nan 8.150 nan 0.000 0.445 53 Q N -0.259 119.444 119.800 -0.161 0.000 2.020 53 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 53 Q C 1.952 177.856 176.000 -0.161 0.000 0.982 53 Q CA 2.167 57.856 55.803 -0.190 0.000 0.838 53 Q CB -0.350 28.323 28.738 -0.108 0.000 0.899 53 Q HN 0.622 nan 8.270 nan 0.000 0.423 54 E N -0.200 119.940 120.200 -0.100 0.000 2.187 54 E HA -0.231 4.119 4.350 0.000 0.000 0.199 54 E C 1.034 177.591 176.600 -0.072 0.000 1.004 54 E CA 1.794 58.154 56.400 -0.067 0.000 0.813 54 E CB 0.034 29.705 29.700 -0.049 0.000 0.736 54 E HN 0.441 nan 8.360 nan 0.000 0.468 55 E N -0.133 120.005 120.200 -0.102 0.000 2.275 55 E HA 0.085 4.435 4.350 0.000 0.000 0.239 55 E C 0.879 177.400 176.600 -0.131 0.000 0.897 55 E CA 1.163 57.510 56.400 -0.088 0.000 1.044 55 E CB -0.168 29.487 29.700 -0.075 0.000 1.416 55 E HN 0.333 nan 8.360 nan 0.000 0.513 56 K N -0.855 119.409 120.400 -0.226 0.000 3.148 56 K HA 0.164 4.484 4.320 0.000 0.000 0.107 56 K C 0.272 176.656 176.600 -0.360 0.000 0.961 56 K CA 0.227 56.281 56.287 -0.388 0.000 1.018 56 K CB -0.797 31.747 32.500 0.074 0.000 0.730 56 K HN -0.044 nan 8.250 nan 0.000 0.340 57 T N 0.662 115.037 114.554 -0.298 0.000 3.023 57 T HA 0.058 4.408 4.350 0.000 0.000 0.266 57 T C -0.165 174.407 174.700 -0.213 0.000 1.093 57 T CA 0.867 62.876 62.100 -0.151 0.000 1.129 57 T CB -0.060 68.748 68.868 -0.100 0.000 0.899 57 T HN 0.412 nan 8.240 nan 0.000 0.491 58 E N -0.624 119.259 120.200 -0.529 0.000 2.412 58 E HA 0.573 4.923 4.350 0.000 0.000 0.279 58 E C -1.698 174.346 176.600 -0.928 0.000 0.984 58 E CA -0.793 55.335 56.400 -0.454 0.000 0.788 58 E CB 1.899 31.489 29.700 -0.183 0.000 1.277 58 E HN 0.067 nan 8.360 nan 0.000 0.455 59 F N 0.611 120.562 119.950 0.001 0.000 2.620 59 F HA 0.427 4.954 4.527 -0.001 0.000 0.320 59 F C -0.252 175.549 175.800 0.003 0.000 1.069 59 F CA -0.900 57.101 58.000 0.002 0.000 0.953 59 F CB 1.394 40.395 39.000 0.002 0.000 1.322 59 F HN 0.358 nan 8.300 nan 0.000 0.479 60 D N -0.748 119.754 120.400 0.171 0.000 2.450 60 D HA 0.606 5.246 4.640 0.000 0.000 0.238 60 D C -1.346 175.013 176.300 0.098 0.000 1.020 60 D CA -0.737 53.323 54.000 0.099 0.000 1.010 60 D CB 1.751 42.584 40.800 0.054 0.000 1.342 60 D HN 0.233 nan 8.370 nan 0.000 0.530 61 V N 0.561 120.514 119.914 0.065 0.000 2.304 61 V HA 0.338 4.458 4.120 0.000 0.000 0.278 61 V C -0.171 175.948 176.094 0.041 0.000 1.018 61 V CA -0.887 61.443 62.300 0.051 0.000 0.814 61 V CB 1.142 32.989 31.823 0.041 0.000 1.021 61 V HN 0.477 nan 8.190 nan 0.000 0.440 62 V N 5.782 125.719 119.914 0.039 0.000 2.407 62 V HA 0.389 4.509 4.120 0.000 0.000 0.278 62 V C 0.018 176.130 176.094 0.029 0.000 1.037 62 V CA -0.631 61.688 62.300 0.033 0.000 0.900 62 V CB 1.659 33.500 31.823 0.031 0.000 0.983 62 V HN 0.702 nan 8.190 nan 0.000 0.459 63 L N 4.974 126.217 121.223 0.034 0.000 2.360 63 L HA 0.368 4.708 4.340 0.000 0.000 0.276 63 L C 0.930 177.815 176.870 0.024 0.000 1.121 63 L CA 0.558 55.421 54.840 0.037 0.000 0.845 63 L CB 0.768 42.863 42.059 0.060 0.000 1.143 63 L HN 0.602 nan 8.230 nan 0.000 0.452 64 K N 1.746 122.150 120.400 0.007 0.000 2.360 64 K HA 0.369 4.689 4.320 0.000 0.000 0.196 64 K C -0.579 175.988 176.600 -0.056 0.000 1.049 64 K CA 0.329 56.607 56.287 -0.016 0.000 1.049 64 K CB 0.392 32.881 32.500 -0.017 0.000 0.881 64 K HN 0.612 nan 8.250 nan 0.000 0.542 65 S N -1.025 114.636 115.700 -0.065 0.000 2.658 65 S HA 0.136 4.606 4.470 0.000 0.000 0.312 65 S C -0.249 174.273 174.600 -0.131 0.000 1.006 65 S CA -0.669 57.416 58.200 -0.192 0.000 0.855 65 S CB -0.509 62.556 63.200 -0.226 0.000 1.053 65 S HN 0.099 nan 8.310 nan 0.000 0.455 66 F N 3.198 123.150 119.950 0.003 0.000 2.416 66 F HA 0.597 5.124 4.527 -0.000 0.000 0.296 66 F C 1.455 177.256 175.800 0.002 0.000 1.099 66 F CA 0.531 58.532 58.000 0.002 0.000 1.427 66 F CB -1.003 37.999 39.000 0.003 0.000 1.079 66 F HN 1.137 nan 8.300 nan 0.000 0.536 67 G N 1.041 109.676 108.800 -0.276 0.000 2.641 67 G HA2 -0.345 3.615 3.960 0.000 0.000 0.254 67 G HA3 -0.345 3.615 3.960 0.000 0.000 0.254 67 G C 0.502 175.502 174.900 0.166 0.000 1.315 67 G CA 0.442 45.492 45.100 -0.084 0.000 0.907 67 G HN 0.469 nan 8.290 nan 0.000 0.572 68 Q N -0.236 119.620 119.800 0.094 0.000 2.133 68 Q HA -0.163 4.177 4.340 0.000 0.000 0.208 68 Q C 1.640 177.721 176.000 0.135 0.000 0.991 68 Q CA 1.605 57.472 55.803 0.107 0.000 0.867 68 Q CB -0.057 28.715 28.738 0.056 0.000 0.911 68 Q HN 0.553 nan 8.270 nan 0.000 0.417 69 N N 0.620 119.396 118.700 0.127 0.000 2.602 69 N HA 0.042 4.782 4.740 0.000 0.000 0.238 69 N C 0.379 175.976 175.510 0.145 0.000 1.084 69 N CA -0.129 52.983 53.050 0.104 0.000 0.952 69 N CB 0.414 38.942 38.487 0.067 0.000 1.244 69 N HN 0.078 nan 8.380 nan 0.000 0.512 70 K N 3.899 124.356 120.400 0.096 0.000 2.313 70 K HA 0.160 4.480 4.320 0.000 0.000 0.197 70 K C 1.436 177.990 176.600 -0.076 0.000 1.061 70 K CA 0.108 56.377 56.287 -0.031 0.000 0.980 70 K CB 0.289 32.547 32.500 -0.403 0.000 0.888 70 K HN 0.476 nan 8.250 nan 0.000 0.502 71 I N 1.416 121.954 120.570 -0.053 0.000 2.361 71 I HA -0.230 3.940 4.170 0.000 0.000 0.251 71 I C 2.427 178.531 176.117 -0.021 0.000 1.133 71 I CA 1.091 62.363 61.300 -0.047 0.000 1.413 71 I CB -0.084 37.897 38.000 -0.032 0.000 1.073 71 I HN 0.288 nan 8.210 nan 0.000 0.424 72 Q N 0.773 120.573 119.800 0.000 0.000 2.123 72 Q HA -0.065 4.275 4.340 0.000 0.000 0.196 72 Q C 2.184 178.194 176.000 0.016 0.000 0.958 72 Q CA 1.210 57.018 55.803 0.009 0.000 0.841 72 Q CB -0.119 28.630 28.738 0.018 0.000 0.915 72 Q HN 0.251 nan 8.270 nan 0.000 0.455 73 V N 0.820 120.754 119.914 0.033 0.000 2.317 73 V HA -0.316 3.804 4.120 0.000 0.000 0.251 73 V C 2.181 178.289 176.094 0.025 0.000 1.065 73 V CA 1.963 64.292 62.300 0.048 0.000 1.049 73 V CB -0.543 31.340 31.823 0.101 0.000 0.651 73 V HN 0.411 nan 8.190 nan 0.000 0.450 74 I N -0.498 120.072 120.570 -0.000 0.000 2.133 74 I HA -0.269 3.901 4.170 0.000 0.000 0.238 74 I C 2.575 178.688 176.117 -0.006 0.000 1.074 74 I CA 1.950 63.242 61.300 -0.014 0.000 1.342 74 I CB -0.462 37.513 38.000 -0.042 0.000 1.053 74 I HN 0.256 nan 8.210 nan 0.000 0.404 75 K N 0.861 121.257 120.400 -0.007 0.000 2.107 75 K HA -0.228 4.092 4.320 0.000 0.000 0.211 75 K C 1.930 178.532 176.600 0.002 0.000 1.049 75 K CA 1.963 58.247 56.287 -0.003 0.000 0.927 75 K CB -0.085 32.413 32.500 -0.002 0.000 0.714 75 K HN 0.140 nan 8.250 nan 0.000 0.452 76 V N 0.177 120.095 119.914 0.007 0.000 2.244 76 V HA -0.238 3.882 4.120 0.000 0.000 0.244 76 V C 2.322 178.422 176.094 0.011 0.000 1.042 76 V CA 1.734 64.040 62.300 0.010 0.000 1.006 76 V CB -0.463 31.369 31.823 0.016 0.000 0.641 76 V HN 0.179 nan 8.190 nan 0.000 0.446 77 V N 0.386 120.308 119.914 0.013 0.000 2.250 77 V HA -0.384 3.736 4.120 0.000 0.000 0.253 77 V C 2.658 178.758 176.094 0.009 0.000 1.065 77 V CA 2.610 64.918 62.300 0.013 0.000 1.039 77 V CB -0.896 30.936 31.823 0.014 0.000 0.647 77 V HN 0.514 nan 8.190 nan 0.000 0.446 78 R N -0.278 120.225 120.500 0.004 0.000 2.120 78 R HA -0.183 4.157 4.340 0.000 0.000 0.234 78 R C 2.172 178.474 176.300 0.003 0.000 1.123 78 R CA 1.651 57.753 56.100 0.002 0.000 0.975 78 R CB -0.336 29.963 30.300 -0.002 0.000 0.866 78 R HN 0.682 nan 8.270 nan 0.000 0.446 79 E N 0.398 120.601 120.200 0.004 0.000 2.208 79 E HA -0.102 4.248 4.350 0.000 0.000 0.193 79 E C 1.834 178.438 176.600 0.006 0.000 0.988 79 E CA 0.832 57.234 56.400 0.005 0.000 0.828 79 E CB 0.037 29.740 29.700 0.005 0.000 0.763 79 E HN 0.387 nan 8.360 nan 0.000 0.478 80 I N 0.716 121.291 120.570 0.008 0.000 2.585 80 I HA -0.133 4.037 4.170 0.000 0.000 0.254 80 I C 2.527 178.650 176.117 0.010 0.000 1.129 80 I CA 1.376 62.682 61.300 0.010 0.000 1.455 80 I CB -0.040 37.968 38.000 0.013 0.000 1.111 80 I HN 0.173 nan 8.210 nan 0.000 0.433 81 T N -3.040 111.519 114.554 0.009 0.000 3.023 81 T HA 0.302 4.652 4.350 0.000 0.000 0.249 81 T C 1.607 176.310 174.700 0.006 0.000 1.050 81 T CA 0.624 62.729 62.100 0.009 0.000 1.088 81 T CB 0.772 69.646 68.868 0.009 0.000 0.946 81 T HN 0.425 nan 8.240 nan 0.000 0.480 82 G N 1.061 109.864 108.800 0.004 0.000 2.157 82 G HA2 -0.161 3.799 3.960 0.000 0.000 0.239 82 G HA3 -0.161 3.799 3.960 0.000 0.000 0.239 82 G C -0.054 174.847 174.900 0.002 0.000 0.982 82 G CA 0.088 45.190 45.100 0.003 0.000 0.650 82 G HN 0.513 nan 8.290 nan 0.000 0.527 83 L N 0.554 121.779 121.223 0.002 0.000 2.420 83 L HA 0.665 5.005 4.340 0.000 0.000 0.198 83 L C 1.547 178.416 176.870 -0.002 0.000 1.165 83 L CA 1.315 56.155 54.840 0.000 0.000 0.863 83 L CB -0.239 41.821 42.059 0.001 0.000 1.371 83 L HN 0.458 nan 8.230 nan 0.000 0.536 84 G N -2.000 106.797 108.800 -0.004 0.000 2.630 84 G HA2 0.501 4.461 3.960 0.000 0.000 0.296 84 G HA3 0.501 4.461 3.960 0.000 0.000 0.296 84 G C 0.144 175.038 174.900 -0.010 0.000 1.285 84 G CA -0.630 44.466 45.100 -0.007 0.000 0.958 84 G HN 0.440 nan 8.290 nan 0.000 0.479 85 L N 0.603 121.819 121.223 -0.013 0.000 1.957 85 L HA -0.205 4.135 4.340 0.000 0.000 0.228 85 L C 3.177 180.034 176.870 -0.022 0.000 1.086 85 L CA 2.544 57.373 54.840 -0.019 0.000 0.796 85 L CB -0.595 41.452 42.059 -0.020 0.000 0.900 85 L HN 0.661 nan 8.230 nan 0.000 0.439 86 K N 0.392 120.781 120.400 -0.019 0.000 2.052 86 K HA -0.250 4.070 4.320 0.000 0.000 0.215 86 K C 1.680 178.271 176.600 -0.015 0.000 1.053 86 K CA 2.086 58.362 56.287 -0.018 0.000 0.934 86 K CB -1.325 31.167 32.500 -0.013 0.000 0.717 86 K HN 0.558 nan 8.250 nan 0.000 0.450 87 E N 1.750 121.944 120.200 -0.010 0.000 2.001 87 E HA -0.137 4.213 4.350 0.000 0.000 0.195 87 E C 2.367 178.962 176.600 -0.007 0.000 1.002 87 E CA 1.379 57.775 56.400 -0.006 0.000 0.819 87 E CB -0.847 28.851 29.700 -0.003 0.000 0.769 87 E HN 0.385 nan 8.360 nan 0.000 0.454 88 A N 1.813 124.628 122.820 -0.008 0.000 1.958 88 A HA -0.286 4.034 4.320 0.000 0.000 0.221 88 A C 2.213 179.787 177.584 -0.017 0.000 1.178 88 A CA 2.480 54.512 52.037 -0.008 0.000 0.642 88 A CB -0.639 18.355 19.000 -0.010 0.000 0.816 88 A HN 0.284 nan 8.150 nan 0.000 0.453 89 K N -0.699 119.683 120.400 -0.029 0.000 2.062 89 K HA -0.171 4.149 4.320 0.000 0.000 0.205 89 K C 1.812 178.389 176.600 -0.040 0.000 1.051 89 K CA 1.482 57.739 56.287 -0.050 0.000 0.941 89 K CB -0.206 32.259 32.500 -0.058 0.000 0.719 89 K HN 0.438 nan 8.250 nan 0.000 0.440 90 D N 0.334 120.721 120.400 -0.022 0.000 2.123 90 D HA -0.200 4.440 4.640 0.000 0.000 0.196 90 D C 1.860 178.162 176.300 0.004 0.000 0.992 90 D CA 0.916 54.910 54.000 -0.010 0.000 0.833 90 D CB 0.003 40.800 40.800 -0.004 0.000 0.954 90 D HN 0.163 nan 8.370 nan 0.000 0.455 91 L N 0.104 121.331 121.223 0.006 0.000 1.988 91 L HA -0.085 4.255 4.340 0.000 0.000 0.207 91 L C 2.410 179.301 176.870 0.035 0.000 1.071 91 L CA 1.446 56.297 54.840 0.019 0.000 0.744 91 L CB -0.943 41.126 42.059 0.016 0.000 0.893 91 L HN 0.042 nan 8.230 nan 0.000 0.433 92 V N 0.045 119.975 119.914 0.026 0.000 2.370 92 V HA -0.331 3.789 4.120 0.000 0.000 0.252 92 V C 2.339 178.492 176.094 0.099 0.000 1.068 92 V CA 2.078 64.409 62.300 0.052 0.000 1.061 92 V CB -0.836 30.983 31.823 -0.007 0.000 0.656 92 V HN 0.531 nan 8.190 nan 0.000 0.455 93 E N -0.659 119.562 120.200 0.035 0.000 2.516 93 E HA -0.108 4.242 4.350 0.000 0.000 0.199 93 E C 1.720 178.398 176.600 0.129 0.000 1.069 93 E CA 0.255 56.700 56.400 0.075 0.000 0.876 93 E CB -0.019 29.680 29.700 -0.000 0.000 0.843 93 E HN 0.568 nan 8.360 nan 0.000 0.530 94 K N 0.410 120.873 120.400 0.105 0.000 2.374 94 K HA 0.185 4.505 4.320 0.000 0.000 0.196 94 K C 0.388 177.040 176.600 0.087 0.000 1.023 94 K CA -0.245 56.090 56.287 0.081 0.000 1.103 94 K CB 0.676 33.207 32.500 0.052 0.000 0.848 94 K HN -0.018 nan 8.250 nan 0.000 0.528 95 A N 0.818 123.718 122.820 0.134 0.000 2.603 95 A HA 0.203 4.524 4.320 0.000 0.000 0.235 95 A C 1.320 178.923 177.584 0.031 0.000 1.035 95 A CA 1.343 53.436 52.037 0.094 0.000 0.755 95 A CB -0.494 18.590 19.000 0.140 0.000 0.954 95 A HN 0.601 nan 8.150 nan 0.000 0.511 96 G N 0.578 109.382 108.800 0.006 0.000 2.241 96 G HA2 -0.160 3.800 3.960 0.000 0.000 0.244 96 G HA3 -0.160 3.800 3.960 0.000 0.000 0.244 96 G C 0.659 175.562 174.900 0.004 0.000 0.998 96 G CA 0.937 46.031 45.100 -0.010 0.000 0.621 96 G HN 2.069 nan 8.290 nan 0.000 0.519 97 S N 0.637 116.348 115.700 0.018 0.000 2.651 97 S HA 0.695 5.165 4.470 0.000 0.000 0.291 97 S C -0.722 173.890 174.600 0.018 0.000 1.141 97 S CA -0.647 57.564 58.200 0.018 0.000 1.027 97 S CB 1.927 65.142 63.200 0.024 0.000 1.043 97 S HN -0.053 nan 8.310 nan 0.000 0.530 98 P HA -0.024 nan 4.420 nan 0.000 0.217 98 P C 0.325 177.635 177.300 0.017 0.000 1.150 98 P CA 1.075 64.184 63.100 0.015 0.000 0.832 98 P CB -0.001 31.706 31.700 0.012 0.000 0.787 99 D N -0.106 120.305 120.400 0.018 0.000 2.182 99 D HA -0.107 4.533 4.640 0.000 0.000 0.201 99 D C 1.552 177.866 176.300 0.023 0.000 0.986 99 D CA 1.085 55.096 54.000 0.018 0.000 0.847 99 D CB -0.965 39.847 40.800 0.019 0.000 0.942 99 D HN 0.058 nan 8.370 nan 0.000 0.467 100 A N 0.543 123.380 122.820 0.028 0.000 2.121 100 A HA 0.021 4.341 4.320 0.000 0.000 0.204 100 A C 0.431 178.035 177.584 0.032 0.000 1.365 100 A CA 0.156 52.214 52.037 0.035 0.000 1.070 100 A CB -0.886 18.139 19.000 0.041 0.000 0.756 100 A HN 0.032 nan 8.150 nan 0.000 0.521 101 V N 0.159 120.089 119.914 0.027 0.000 2.508 101 V HA 0.056 4.176 4.120 0.000 0.000 0.281 101 V C 1.125 177.235 176.094 0.027 0.000 1.041 101 V CA 0.100 62.417 62.300 0.027 0.000 1.016 101 V CB 0.841 32.677 31.823 0.023 0.000 0.984 101 V HN 0.460 nan 8.190 nan 0.000 0.478 102 I N 3.544 124.131 120.570 0.030 0.000 3.968 102 I HA 0.287 4.457 4.170 0.000 0.000 0.328 102 I C 0.533 176.665 176.117 0.026 0.000 1.290 102 I CA 0.546 61.862 61.300 0.027 0.000 1.163 102 I CB -0.129 37.889 38.000 0.030 0.000 1.024 102 I HN 0.605 nan 8.210 nan 0.000 0.413 103 K N -0.099 120.318 120.400 0.029 0.000 2.622 103 K HA 0.579 4.899 4.320 0.000 0.000 0.273 103 K C -1.205 175.415 176.600 0.034 0.000 0.957 103 K CA -0.231 56.074 56.287 0.029 0.000 0.861 103 K CB 1.195 33.714 32.500 0.033 0.000 1.405 103 K HN -0.019 nan 8.250 nan 0.000 0.406 104 S N 0.655 116.373 115.700 0.029 0.000 2.615 104 S HA 0.687 5.157 4.470 0.000 0.000 0.269 104 S C 0.282 174.892 174.600 0.016 0.000 1.161 104 S CA -0.174 58.041 58.200 0.025 0.000 0.817 104 S CB 1.300 64.507 63.200 0.011 0.000 1.131 104 S HN 1.724 nan 8.310 nan 0.000 0.467 105 G N -0.328 108.472 108.800 -0.000 0.000 2.198 105 G HA2 -0.091 3.869 3.960 0.000 0.000 0.257 105 G HA3 -0.091 3.869 3.960 0.000 0.000 0.257 105 G C 0.087 174.997 174.900 0.017 0.000 1.042 105 G CA 0.399 45.491 45.100 -0.013 0.000 0.791 105 G HN 2.013 nan 8.290 nan 0.000 0.502 106 V N -2.108 117.839 119.914 0.057 0.000 2.881 106 V HA 0.952 5.072 4.120 0.000 0.000 0.316 106 V C 0.777 176.986 176.094 0.192 0.000 1.070 106 V CA -0.128 62.230 62.300 0.097 0.000 0.976 106 V CB 1.633 33.512 31.823 0.094 0.000 1.038 106 V HN 1.348 nan 8.190 nan 0.000 0.446 107 S N 1.323 117.126 115.700 0.172 0.000 2.608 107 S HA 0.259 4.729 4.470 0.000 0.000 0.261 107 S C 0.596 175.328 174.600 0.220 0.000 1.314 107 S CA -0.134 58.210 58.200 0.240 0.000 0.992 107 S CB 0.562 63.836 63.200 0.122 0.000 0.935 107 S HN 0.932 nan 8.310 nan 0.000 0.564 108 K N -0.083 120.355 120.400 0.063 0.000 2.569 108 K HA 0.007 4.327 4.320 0.000 0.000 0.193 108 K C 1.448 177.953 176.600 -0.159 0.000 1.026 108 K CA 0.199 56.292 56.287 -0.323 0.000 1.093 108 K CB 0.006 32.000 32.500 -0.844 0.000 0.849 108 K HN 0.687 nan 8.250 nan 0.000 0.509 109 E N 1.233 121.403 120.200 -0.049 0.000 2.057 109 E HA -0.112 4.238 4.350 0.000 0.000 0.191 109 E C 1.052 177.640 176.600 -0.021 0.000 0.959 109 E CA 1.095 57.472 56.400 -0.037 0.000 0.828 109 E CB 0.118 29.811 29.700 -0.012 0.000 0.800 109 E HN 0.310 nan 8.360 nan 0.000 0.460 110 E N 1.371 121.574 120.200 0.005 0.000 2.171 110 E HA -0.153 4.197 4.350 0.000 0.000 0.197 110 E C 1.998 178.605 176.600 0.011 0.000 0.997 110 E CA 1.310 57.718 56.400 0.013 0.000 0.810 110 E CB -0.394 29.323 29.700 0.029 0.000 0.738 110 E HN 0.356 nan 8.360 nan 0.000 0.467 111 A N 1.055 123.881 122.820 0.011 0.000 1.958 111 A HA -0.319 4.001 4.320 0.000 0.000 0.221 111 A C 1.934 179.510 177.584 -0.013 0.000 1.178 111 A CA 2.056 54.097 52.037 0.008 0.000 0.642 111 A CB -0.387 18.597 19.000 -0.028 0.000 0.816 111 A HN 0.140 nan 8.150 nan 0.000 0.453 112 E N -0.995 119.186 120.200 -0.032 0.000 2.102 112 E HA -0.027 4.323 4.350 0.000 0.000 0.190 112 E C 1.948 178.540 176.600 -0.014 0.000 0.971 112 E CA 0.928 57.311 56.400 -0.029 0.000 0.821 112 E CB -0.279 29.395 29.700 -0.043 0.000 0.777 112 E HN 0.765 nan 8.360 nan 0.000 0.460 113 E N 0.308 120.502 120.200 -0.010 0.000 2.171 113 E HA -0.207 4.143 4.350 0.000 0.000 0.197 113 E C 1.680 178.281 176.600 0.002 0.000 0.997 113 E CA 1.111 57.509 56.400 -0.003 0.000 0.810 113 E CB -0.025 29.674 29.700 -0.000 0.000 0.738 113 E HN 0.270 nan 8.360 nan 0.000 0.467 114 I N 0.164 120.737 120.570 0.006 0.000 2.494 114 I HA -0.136 4.034 4.170 0.000 0.000 0.250 114 I C 2.608 178.731 176.117 0.011 0.000 1.112 114 I CA 0.501 61.808 61.300 0.011 0.000 1.438 114 I CB -0.240 37.771 38.000 0.018 0.000 1.111 114 I HN 0.034 nan 8.210 nan 0.000 0.431 115 K N 2.138 122.543 120.400 0.008 0.000 2.001 115 K HA -0.300 4.020 4.320 0.000 0.000 0.214 115 K C 2.220 178.823 176.600 0.005 0.000 1.050 115 K CA 2.126 58.417 56.287 0.007 0.000 0.934 115 K CB -0.177 32.322 32.500 -0.001 0.000 0.718 115 K HN 0.096 nan 8.250 nan 0.000 0.443 116 K N 0.931 121.331 120.400 -0.000 0.000 2.000 116 K HA -0.254 4.066 4.320 0.000 0.000 0.218 116 K C 1.973 178.575 176.600 0.004 0.000 1.053 116 K CA 2.399 58.686 56.287 -0.001 0.000 0.946 116 K CB -0.156 32.342 32.500 -0.004 0.000 0.723 116 K HN 0.143 nan 8.250 nan 0.000 0.446 117 K N 0.557 120.960 120.400 0.006 0.000 2.089 117 K HA -0.166 4.154 4.320 0.000 0.000 0.210 117 K C 2.239 178.847 176.600 0.013 0.000 1.048 117 K CA 1.845 58.138 56.287 0.009 0.000 0.926 117 K CB -0.262 32.243 32.500 0.009 0.000 0.714 117 K HN 0.257 nan 8.250 nan 0.000 0.448 118 L N 0.837 122.070 121.223 0.016 0.000 2.191 118 L HA -0.186 4.154 4.340 0.000 0.000 0.212 118 L C 2.022 178.906 176.870 0.023 0.000 1.103 118 L CA 1.237 56.090 54.840 0.022 0.000 0.769 118 L CB -0.194 41.880 42.059 0.025 0.000 0.908 118 L HN 0.271 nan 8.230 nan 0.000 0.438 119 E N -0.445 119.764 120.200 0.015 0.000 2.230 119 E HA -0.144 4.206 4.350 0.000 0.000 0.192 119 E C 1.800 178.408 176.600 0.013 0.000 0.987 119 E CA 0.290 56.698 56.400 0.013 0.000 0.841 119 E CB 0.165 29.869 29.700 0.006 0.000 0.783 119 E HN 0.451 nan 8.360 nan 0.000 0.481 120 E N 0.325 120.532 120.200 0.012 0.000 2.333 120 E HA -0.127 4.223 4.350 0.000 0.000 0.198 120 E C 1.118 177.727 176.600 0.015 0.000 1.007 120 E CA 0.698 57.104 56.400 0.011 0.000 0.845 120 E CB 0.088 29.794 29.700 0.009 0.000 0.766 120 E HN 0.121 nan 8.360 nan 0.000 0.507 121 A N 0.441 123.273 122.820 0.021 0.000 2.545 121 A HA 0.409 4.729 4.320 0.000 0.000 0.277 121 A C 0.844 178.449 177.584 0.036 0.000 1.301 121 A CA 0.310 52.363 52.037 0.027 0.000 0.935 121 A CB 0.049 19.067 19.000 0.029 0.000 1.093 121 A HN 0.153 nan 8.150 nan 0.000 0.519 122 G N -0.462 108.355 108.800 0.029 0.000 2.387 122 G HA2 0.293 4.253 3.960 0.000 0.000 0.270 122 G HA3 0.293 4.253 3.960 0.000 0.000 0.270 122 G C -0.010 174.915 174.900 0.041 0.000 0.957 122 G CA 0.370 45.488 45.100 0.030 0.000 1.352 122 G HN 1.883 nan 8.290 nan 0.000 0.457 123 A N 0.848 123.686 122.820 0.031 0.000 2.574 123 A HA 0.803 5.123 4.320 0.000 0.000 0.297 123 A C -0.331 177.260 177.584 0.011 0.000 1.062 123 A CA -0.519 51.538 52.037 0.034 0.000 0.686 123 A CB 1.486 20.521 19.000 0.058 0.000 1.285 123 A HN 0.756 nan 8.150 nan 0.000 0.403 124 E N 0.664 120.861 120.200 -0.005 0.000 2.129 124 E HA 0.478 4.828 4.350 0.000 0.000 0.283 124 E C -1.073 175.527 176.600 -0.000 0.000 1.080 124 E CA 0.327 56.719 56.400 -0.014 0.000 0.867 124 E CB 0.735 30.413 29.700 -0.038 0.000 1.056 124 E HN 0.406 nan 8.360 nan 0.000 0.404 125 V N 5.199 125.115 119.914 0.003 0.000 2.376 125 V HA 0.298 4.418 4.120 0.000 0.000 0.287 125 V C -0.155 175.943 176.094 0.006 0.000 1.015 125 V CA -0.844 61.462 62.300 0.009 0.000 0.834 125 V CB 1.395 33.226 31.823 0.012 0.000 1.001 125 V HN 0.658 nan 8.190 nan 0.000 0.428 126 E N 5.031 125.237 120.200 0.011 0.000 2.191 126 E HA 0.669 5.019 4.350 0.000 0.000 0.274 126 E C -1.312 175.303 176.600 0.025 0.000 0.948 126 E CA -0.654 55.754 56.400 0.012 0.000 0.802 126 E CB 1.612 31.319 29.700 0.012 0.000 1.137 126 E HN 0.604 nan 8.360 nan 0.000 0.397 127 L N 3.302 124.541 121.223 0.026 0.000 2.352 127 L HA 0.583 4.923 4.340 0.000 0.000 0.269 127 L C 0.282 177.202 176.870 0.084 0.000 1.034 127 L CA -0.763 54.108 54.840 0.050 0.000 0.806 127 L CB 1.415 43.485 42.059 0.017 0.000 1.244 127 L HN 0.538 nan 8.230 nan 0.000 0.447 128 K N 0.000 120.488 120.400 0.147 0.000 2.780 128 K HA 0.000 4.320 4.320 0.000 0.000 0.191 128 K CA 0.000 56.389 56.287 0.170 0.000 0.838 128 K CB 0.000 32.553 32.500 0.088 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543