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 3by6_1_B DATA FIRST_RESID 0 DATA SEQUENCE AMAITQKRPV YLQLVDRIKN EVATDVLSAN DQLPSVRETA LQEKINPNTV DATA SEQUENCE AKAYKELEAQ KVIRTIPGKG TFITGNTASV KNSNQNRLLA DLSQVIAELI DATA SEQUENCE KSGVKGERIK KIVNDILG 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.584 177.584 0.001 0.000 1.274 0 A CA 0.000 52.038 52.037 0.001 0.000 0.836 0 A CB 0.000 19.000 19.000 0.001 0.000 0.831 1 M N 2.113 121.713 119.600 0.000 0.000 2.269 1 M HA 0.460 4.940 4.480 -0.000 0.000 0.350 1 M C 0.314 176.614 176.300 0.000 0.000 1.429 1 M CA 0.339 55.639 55.300 0.000 0.000 1.063 1 M CB 0.599 33.199 32.600 -0.000 0.000 1.841 1 M HN 0.641 nan 8.290 nan 0.000 0.455 2 A N 6.260 129.080 122.820 -0.000 0.000 2.409 2 A HA 0.464 4.784 4.320 -0.000 0.000 0.262 2 A C -0.606 176.978 177.584 -0.001 0.000 1.113 2 A CA -0.484 51.553 52.037 -0.000 0.000 0.790 2 A CB -0.173 18.826 19.000 -0.000 0.000 1.046 2 A HN 0.830 nan 8.150 nan 0.000 0.496 3 I N 2.757 123.327 120.570 -0.000 0.000 2.306 3 I HA 0.179 4.349 4.170 -0.000 0.000 0.288 3 I C 1.024 177.140 176.117 -0.001 0.000 1.036 3 I CA 0.184 61.484 61.300 -0.001 0.000 1.221 3 I CB 1.348 39.348 38.000 0.000 0.000 1.385 3 I HN 0.669 nan 8.210 nan 0.000 0.472 4 T N 4.132 118.684 114.554 -0.003 0.000 2.784 4 T HA 0.218 4.568 4.350 -0.000 0.000 0.291 4 T C 0.247 174.944 174.700 -0.005 0.000 0.942 4 T CA -0.842 61.256 62.100 -0.005 0.000 1.161 4 T CB 0.275 69.139 68.868 -0.006 0.000 0.885 4 T HN 0.395 nan 8.240 nan 0.000 0.534 5 Q N 2.142 121.939 119.800 -0.005 0.000 2.316 5 Q HA 0.271 4.611 4.340 -0.000 0.000 0.215 5 Q C 0.281 176.276 176.000 -0.008 0.000 1.020 5 Q CA -0.695 55.106 55.803 -0.004 0.000 0.970 5 Q CB 0.852 29.590 28.738 -0.000 0.000 1.187 5 Q HN 0.829 nan 8.270 nan 0.000 0.546 6 K N 1.197 121.593 120.400 -0.006 0.000 2.489 6 K HA -0.030 4.290 4.320 -0.000 0.000 0.278 6 K C -0.051 176.538 176.600 -0.018 0.000 1.000 6 K CA 0.018 56.299 56.287 -0.010 0.000 1.012 6 K CB 0.503 33.000 32.500 -0.004 0.000 0.903 6 K HN 0.404 nan 8.250 nan 0.000 0.485 7 R N 5.374 125.856 120.500 -0.029 0.000 2.370 7 R HA 0.117 4.457 4.340 -0.000 0.000 0.309 7 R C -2.217 174.045 176.300 -0.063 0.000 1.059 7 R CA -1.393 54.675 56.100 -0.053 0.000 0.981 7 R CB 0.410 30.674 30.300 -0.061 0.000 0.972 7 R HN 0.448 nan 8.270 nan 0.000 0.437 8 P HA -0.132 nan 4.420 nan 0.000 0.263 8 P C 0.500 177.749 177.300 -0.086 0.000 1.175 8 P CA 0.001 63.064 63.100 -0.061 0.000 0.761 8 P CB 0.669 32.313 31.700 -0.092 0.000 0.794 9 V N 3.242 123.162 119.914 0.010 0.000 2.407 9 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 9 V C 2.001 178.113 176.094 0.030 0.000 1.055 9 V CA 2.139 64.449 62.300 0.017 0.000 1.049 9 V CB -1.592 30.256 31.823 0.042 0.000 0.662 9 V HN 0.664 nan 8.190 nan 0.000 0.455 10 Y N -0.396 119.906 120.300 0.004 0.000 2.274 10 Y HA -0.139 4.411 4.550 0.000 0.000 0.290 10 Y C 2.063 177.975 175.900 0.021 0.000 1.145 10 Y CA 1.472 59.578 58.100 0.010 0.000 1.203 10 Y CB -0.624 37.840 38.460 0.008 0.000 0.984 10 Y HN 0.167 nan 8.280 nan 0.000 0.533 11 L N 0.252 121.117 121.223 -0.597 0.000 2.209 11 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 11 L C 2.614 179.370 176.870 -0.190 0.000 1.094 11 L CA 0.940 55.488 54.840 -0.487 0.000 0.790 11 L CB -0.484 41.215 42.059 -0.601 0.000 0.932 11 L HN 0.299 nan 8.230 nan 0.000 0.447 12 Q N -0.324 119.393 119.800 -0.138 0.000 2.181 12 Q HA -0.258 4.082 4.340 -0.000 0.000 0.205 12 Q C 2.152 178.138 176.000 -0.023 0.000 0.980 12 Q CA 1.404 57.170 55.803 -0.062 0.000 0.862 12 Q CB -0.149 28.564 28.738 -0.042 0.000 0.905 12 Q HN 0.350 nan 8.270 nan 0.000 0.429 13 L N -0.194 121.028 121.223 -0.001 0.000 2.095 13 L HA -0.089 4.251 4.340 -0.000 0.000 0.204 13 L C 2.077 178.979 176.870 0.053 0.000 1.080 13 L CA 1.148 56.013 54.840 0.042 0.000 0.759 13 L CB -0.391 41.714 42.059 0.076 0.000 0.914 13 L HN -0.068 nan 8.230 nan 0.000 0.439 14 V N 0.373 120.315 119.914 0.047 0.000 2.282 14 V HA -0.356 3.764 4.120 -0.000 0.000 0.249 14 V C 2.331 178.434 176.094 0.015 0.000 1.057 14 V CA 2.138 64.464 62.300 0.044 0.000 1.032 14 V CB -0.883 30.956 31.823 0.026 0.000 0.645 14 V HN 0.468 nan 8.190 nan 0.000 0.447 15 D N -0.477 119.917 120.400 -0.009 0.000 2.104 15 D HA -0.199 4.441 4.640 -0.000 0.000 0.194 15 D C 2.259 178.559 176.300 0.001 0.000 0.994 15 D CA 1.622 55.615 54.000 -0.011 0.000 0.830 15 D CB -0.377 40.409 40.800 -0.023 0.000 0.959 15 D HN 0.370 nan 8.370 nan 0.000 0.452 16 R N 0.474 120.978 120.500 0.007 0.000 2.080 16 R HA -0.105 4.235 4.340 -0.000 0.000 0.236 16 R C 2.509 178.819 176.300 0.017 0.000 1.137 16 R CA 1.083 57.191 56.100 0.012 0.000 0.943 16 R CB -0.449 29.862 30.300 0.018 0.000 0.846 16 R HN 0.168 nan 8.270 nan 0.000 0.431 17 I N 0.818 121.404 120.570 0.028 0.000 2.226 17 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 17 I C 2.340 178.464 176.117 0.011 0.000 1.100 17 I CA 1.445 62.759 61.300 0.025 0.000 1.374 17 I CB -0.171 37.853 38.000 0.040 0.000 1.057 17 I HN 0.238 nan 8.210 nan 0.000 0.413 18 K N 0.423 120.829 120.400 0.010 0.000 2.057 18 K HA -0.231 4.089 4.320 -0.000 0.000 0.207 18 K C 1.897 178.498 176.600 0.003 0.000 1.049 18 K CA 1.861 58.151 56.287 0.004 0.000 0.931 18 K CB -0.272 32.230 32.500 0.004 0.000 0.714 18 K HN 0.169 nan 8.250 nan 0.000 0.440 19 N N 1.015 119.717 118.700 0.003 0.000 2.223 19 N HA -0.153 4.587 4.740 -0.000 0.000 0.185 19 N C 1.333 176.845 175.510 0.003 0.000 1.016 19 N CA 1.226 54.277 53.050 0.002 0.000 0.863 19 N CB 0.186 38.673 38.487 0.001 0.000 0.983 19 N HN 0.224 nan 8.380 nan 0.000 0.429 20 E N -0.736 119.467 120.200 0.005 0.000 2.072 20 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 20 E C 1.880 178.482 176.600 0.004 0.000 0.985 20 E CA 0.944 57.347 56.400 0.006 0.000 0.801 20 E CB 0.080 29.785 29.700 0.008 0.000 0.750 20 E HN 0.154 nan 8.360 nan 0.000 0.452 21 V N 1.611 121.526 119.914 0.003 0.000 2.255 21 V HA -0.312 3.808 4.120 -0.000 0.000 0.247 21 V C 2.409 178.505 176.094 0.003 0.000 1.051 21 V CA 1.986 64.287 62.300 0.002 0.000 1.018 21 V CB -0.861 30.962 31.823 0.000 0.000 0.641 21 V HN 0.325 nan 8.190 nan 0.000 0.445 22 A N 0.679 123.500 122.820 0.002 0.000 1.948 22 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 22 A C 2.272 179.857 177.584 0.002 0.000 1.177 22 A CA 2.612 54.651 52.037 0.002 0.000 0.636 22 A CB -0.952 18.049 19.000 0.001 0.000 0.815 22 A HN 0.675 nan 8.150 nan 0.000 0.449 23 T N -3.899 110.656 114.554 0.002 0.000 3.144 23 T HA 0.194 4.544 4.350 -0.000 0.000 0.249 23 T C 0.157 174.859 174.700 0.003 0.000 1.089 23 T CA 0.559 62.660 62.100 0.003 0.000 0.989 23 T CB -0.198 68.672 68.868 0.003 0.000 0.992 23 T HN 0.493 nan 8.240 nan 0.000 0.540 24 D N 0.086 120.488 120.400 0.004 0.000 2.983 24 D HA -0.155 4.485 4.640 -0.000 0.000 0.225 24 D C 1.139 177.442 176.300 0.006 0.000 1.174 24 D CA 0.600 54.603 54.000 0.005 0.000 0.831 24 D CB -1.699 39.103 40.800 0.005 0.000 1.104 24 D HN 0.429 nan 8.370 nan 0.000 0.421 25 V N -0.481 119.437 119.914 0.005 0.000 2.407 25 V HA -0.133 3.987 4.120 -0.000 0.000 0.248 25 V C 1.489 177.587 176.094 0.007 0.000 1.055 25 V CA 1.313 63.617 62.300 0.006 0.000 1.049 25 V CB -0.005 31.822 31.823 0.006 0.000 0.662 25 V HN 0.238 nan 8.190 nan 0.000 0.455 26 L N -0.403 120.823 121.223 0.006 0.000 2.322 26 L HA 0.482 4.822 4.340 -0.000 0.000 0.281 26 L C -0.215 176.660 176.870 0.009 0.000 1.014 26 L CA 0.058 54.902 54.840 0.006 0.000 0.815 26 L CB 1.920 43.980 42.059 0.002 0.000 1.247 26 L HN 0.031 nan 8.230 nan 0.000 0.421 27 S N 1.049 116.757 115.700 0.014 0.000 2.664 27 S HA 0.663 5.133 4.470 -0.000 0.000 0.304 27 S C -0.026 174.588 174.600 0.023 0.000 1.099 27 S CA -0.687 57.522 58.200 0.016 0.000 1.003 27 S CB 1.885 65.096 63.200 0.017 0.000 1.092 27 S HN 0.702 nan 8.310 nan 0.000 0.525 28 A N 1.501 124.333 122.820 0.020 0.000 2.584 28 A HA 0.226 4.546 4.320 -0.000 0.000 0.239 28 A C 0.706 178.314 177.584 0.040 0.000 1.043 28 A CA 0.453 52.505 52.037 0.024 0.000 0.756 28 A CB -1.112 17.895 19.000 0.012 0.000 0.963 28 A HN 1.057 nan 8.150 nan 0.000 0.511 29 N N -0.282 118.456 118.700 0.063 0.000 2.900 29 N HA -0.158 4.582 4.740 -0.000 0.000 0.240 29 N C -0.801 174.838 175.510 0.214 0.000 0.953 29 N CA 1.202 54.316 53.050 0.107 0.000 0.950 29 N CB -1.328 37.171 38.487 0.020 0.000 1.102 29 N HN 0.798 nan 8.380 nan 0.000 0.593 30 D N 1.484 121.967 120.400 0.139 0.000 2.488 30 D HA -0.020 4.620 4.640 -0.000 0.000 0.238 30 D C 0.592 176.959 176.300 0.113 0.000 1.138 30 D CA 0.435 54.505 54.000 0.117 0.000 0.873 30 D CB 0.485 41.312 40.800 0.044 0.000 1.183 30 D HN 0.218 nan 8.370 nan 0.000 0.458 31 Q N 1.474 121.286 119.800 0.020 0.000 2.332 31 Q HA 0.230 4.570 4.340 -0.000 0.000 0.263 31 Q C -0.897 174.956 176.000 -0.245 0.000 0.979 31 Q CA -0.595 54.978 55.803 -0.384 0.000 0.885 31 Q CB 0.616 29.091 28.738 -0.437 0.000 1.218 31 Q HN 0.258 nan 8.270 nan 0.000 0.405 32 L N 5.964 127.001 121.223 -0.310 0.000 2.360 32 L HA 0.508 4.848 4.340 -0.000 0.000 0.271 32 L C -2.069 174.740 176.870 -0.102 0.000 1.057 32 L CA -2.032 52.712 54.840 -0.160 0.000 0.803 32 L CB 0.871 42.804 42.059 -0.210 0.000 1.207 32 L HN 0.663 nan 8.230 nan 0.000 0.445 33 P HA 0.120 nan 4.420 nan 0.000 0.271 33 P C -0.763 176.599 177.300 0.103 0.000 1.238 33 P CA -0.362 62.756 63.100 0.030 0.000 0.794 33 P CB 0.297 32.023 31.700 0.043 0.000 0.959 34 S N -0.520 115.213 115.700 0.056 0.000 2.600 34 S HA 0.067 4.537 4.470 -0.000 0.000 0.265 34 S C 1.380 175.982 174.600 0.004 0.000 1.325 34 S CA -0.523 57.718 58.200 0.069 0.000 1.002 34 S CB -0.065 63.144 63.200 0.015 0.000 0.921 34 S HN 0.172 nan 8.310 nan 0.000 0.554 35 V N 1.983 121.836 119.914 -0.102 0.000 2.278 35 V HA -0.249 3.871 4.120 -0.000 0.000 0.251 35 V C 2.930 178.902 176.094 -0.202 0.000 1.062 35 V CA 2.605 64.701 62.300 -0.341 0.000 1.038 35 V CB -1.166 30.491 31.823 -0.278 0.000 0.646 35 V HN 0.965 nan 8.190 nan 0.000 0.447 36 R N -0.332 120.103 120.500 -0.108 0.000 2.081 36 R HA -0.203 4.137 4.340 -0.000 0.000 0.235 36 R C 2.325 178.591 176.300 -0.057 0.000 1.131 36 R CA 1.994 58.050 56.100 -0.073 0.000 0.960 36 R CB -0.171 30.101 30.300 -0.046 0.000 0.856 36 R HN 0.653 nan 8.270 nan 0.000 0.436 37 E N -0.980 119.195 120.200 -0.043 0.000 2.072 37 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 37 E C 1.804 178.390 176.600 -0.024 0.000 0.985 37 E CA 1.808 58.194 56.400 -0.024 0.000 0.801 37 E CB 0.040 29.736 29.700 -0.007 0.000 0.750 37 E HN 0.306 nan 8.360 nan 0.000 0.452 38 T N 0.449 114.981 114.554 -0.038 0.000 2.904 38 T HA -0.068 4.282 4.350 -0.000 0.000 0.267 38 T C 1.866 176.533 174.700 -0.055 0.000 1.059 38 T CA 0.953 63.035 62.100 -0.032 0.000 1.137 38 T CB -0.083 68.767 68.868 -0.030 0.000 0.879 38 T HN 0.223 nan 8.240 nan 0.000 0.467 39 A N 1.002 123.771 122.820 -0.084 0.000 1.968 39 A HA 0.079 4.399 4.320 -0.000 0.000 0.217 39 A C 2.160 179.721 177.584 -0.040 0.000 1.169 39 A CA 0.919 52.915 52.037 -0.069 0.000 0.638 39 A CB -0.565 18.385 19.000 -0.082 0.000 0.812 39 A HN 0.398 nan 8.150 nan 0.000 0.446 40 L N -0.622 120.581 121.223 -0.034 0.000 2.044 40 L HA -0.110 4.230 4.340 -0.000 0.000 0.205 40 L C 2.440 179.302 176.870 -0.013 0.000 1.075 40 L CA 2.523 57.351 54.840 -0.021 0.000 0.747 40 L CB -0.839 41.209 42.059 -0.019 0.000 0.903 40 L HN 0.438 nan 8.230 nan 0.000 0.435 41 Q N 0.179 119.973 119.800 -0.011 0.000 2.082 41 Q HA -0.259 4.081 4.340 -0.000 0.000 0.211 41 Q C 1.832 177.831 176.000 -0.002 0.000 1.002 41 Q CA 2.464 58.265 55.803 -0.003 0.000 0.868 41 Q CB -0.263 28.478 28.738 0.005 0.000 0.931 41 Q HN 0.554 nan 8.270 nan 0.000 0.414 42 E N -0.237 119.960 120.200 -0.004 0.000 2.474 42 E HA 0.085 4.435 4.350 -0.000 0.000 0.195 42 E C -0.407 176.190 176.600 -0.005 0.000 1.039 42 E CA 0.145 56.544 56.400 -0.001 0.000 0.881 42 E CB 0.329 30.031 29.700 0.003 0.000 0.970 42 E HN 0.411 nan 8.360 nan 0.000 0.486 43 K N 0.646 121.041 120.400 -0.009 0.000 3.244 43 K HA -0.178 4.142 4.320 -0.000 0.000 0.270 43 K C -0.223 176.371 176.600 -0.010 0.000 1.016 43 K CA 0.383 56.664 56.287 -0.010 0.000 0.754 43 K CB -1.581 30.915 32.500 -0.006 0.000 1.326 43 K HN 0.172 nan 8.250 nan 0.000 0.465 44 I N -0.247 120.314 120.570 -0.016 0.000 3.206 44 I HA 0.214 4.384 4.170 -0.000 0.000 0.313 44 I C 0.397 176.499 176.117 -0.025 0.000 1.103 44 I CA -1.312 59.980 61.300 -0.015 0.000 0.985 44 I CB 2.090 40.081 38.000 -0.015 0.000 1.240 44 I HN 0.162 nan 8.210 nan 0.000 0.464 45 N N 2.831 121.517 118.700 -0.024 0.000 2.513 45 N HA 0.184 4.924 4.740 -0.000 0.000 0.274 45 N C -1.996 173.481 175.510 -0.056 0.000 1.189 45 N CA -1.114 51.916 53.050 -0.033 0.000 0.975 45 N CB 1.064 39.536 38.487 -0.025 0.000 1.157 45 N HN 0.301 nan 8.380 nan 0.000 0.465 46 P HA -0.120 nan 4.420 nan 0.000 0.215 46 P C 0.589 177.831 177.300 -0.097 0.000 1.153 46 P CA 1.110 64.154 63.100 -0.092 0.000 0.853 46 P CB 0.234 31.889 31.700 -0.075 0.000 0.788 47 N N -0.816 117.841 118.700 -0.072 0.000 2.073 47 N HA -0.163 4.577 4.740 -0.000 0.000 0.199 47 N C 1.686 177.147 175.510 -0.082 0.000 1.023 47 N CA 2.151 55.158 53.050 -0.072 0.000 0.880 47 N CB -1.386 37.069 38.487 -0.053 0.000 1.052 47 N HN 0.164 nan 8.380 nan 0.000 0.449 48 T N 0.563 115.084 114.554 -0.056 0.000 2.777 48 T HA -0.020 4.330 4.350 -0.000 0.000 0.266 48 T C 2.135 176.823 174.700 -0.019 0.000 1.040 48 T CA 0.973 63.064 62.100 -0.016 0.000 1.141 48 T CB -0.362 68.522 68.868 0.027 0.000 0.868 48 T HN 0.002 nan 8.240 nan 0.000 0.444 49 V N 1.849 121.711 119.914 -0.087 0.000 2.407 49 V HA -0.153 3.967 4.120 -0.000 0.000 0.248 49 V C 2.901 178.850 176.094 -0.243 0.000 1.055 49 V CA 1.632 63.818 62.300 -0.190 0.000 1.049 49 V CB -1.218 30.406 31.823 -0.332 0.000 0.662 49 V HN 0.525 nan 8.190 nan 0.000 0.455 50 A N -0.480 122.225 122.820 -0.192 0.000 1.930 50 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 50 A C 2.317 179.873 177.584 -0.048 0.000 1.175 50 A CA 1.693 53.661 52.037 -0.115 0.000 0.627 50 A CB -0.391 18.553 19.000 -0.092 0.000 0.815 50 A HN 0.520 nan 8.150 nan 0.000 0.443 51 K N -0.324 120.012 120.400 -0.106 0.000 2.026 51 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 51 K C 2.346 178.956 176.600 0.017 0.000 1.048 51 K CA 1.200 57.363 56.287 -0.208 0.000 0.929 51 K CB -0.332 31.831 32.500 -0.562 0.000 0.713 51 K HN 0.447 nan 8.250 nan 0.000 0.439 52 A N 0.707 123.637 122.820 0.183 0.000 1.902 52 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 52 A C 1.938 179.716 177.584 0.323 0.000 1.181 52 A CA 1.330 53.560 52.037 0.321 0.000 0.623 52 A CB -0.705 18.455 19.000 0.267 0.000 0.818 52 A HN 0.237 nan 8.150 nan 0.000 0.443 53 Y N 0.143 120.473 120.300 0.051 0.000 2.181 53 Y HA -0.151 4.399 4.550 0.000 0.000 0.288 53 Y C 2.398 178.315 175.900 0.028 0.000 1.146 53 Y CA 1.296 59.413 58.100 0.029 0.000 1.164 53 Y CB -0.527 37.939 38.460 0.009 0.000 0.982 53 Y HN 0.390 nan 8.280 nan 0.000 0.515 54 K N 0.314 120.821 120.400 0.178 0.000 2.026 54 K HA -0.253 4.067 4.320 -0.000 0.000 0.208 54 K C 2.089 178.742 176.600 0.088 0.000 1.048 54 K CA 1.854 58.197 56.287 0.093 0.000 0.929 54 K CB -0.063 32.459 32.500 0.038 0.000 0.713 54 K HN 0.129 nan 8.250 nan 0.000 0.439 55 E N 0.701 120.977 120.200 0.126 0.000 2.051 55 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 55 E C 1.866 178.526 176.600 0.099 0.000 0.991 55 E CA 1.003 57.487 56.400 0.141 0.000 0.799 55 E CB -0.209 29.644 29.700 0.256 0.000 0.748 55 E HN 0.195 nan 8.360 nan 0.000 0.449 56 L N 0.982 122.264 121.223 0.097 0.000 2.131 56 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 56 L C 2.307 179.187 176.870 0.017 0.000 1.092 56 L CA 1.838 56.705 54.840 0.045 0.000 0.759 56 L CB -1.160 40.910 42.059 0.019 0.000 0.903 56 L HN 0.329 nan 8.230 nan 0.000 0.435 57 E N -0.393 119.819 120.200 0.021 0.000 2.047 57 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 57 E C 2.267 178.880 176.600 0.020 0.000 0.987 57 E CA 1.164 57.571 56.400 0.011 0.000 0.799 57 E CB 0.008 29.718 29.700 0.017 0.000 0.752 57 E HN 0.372 nan 8.360 nan 0.000 0.449 58 A N 0.750 123.589 122.820 0.032 0.000 1.948 58 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 58 A C 1.995 179.594 177.584 0.025 0.000 1.177 58 A CA 1.780 53.836 52.037 0.030 0.000 0.636 58 A CB -0.557 18.466 19.000 0.040 0.000 0.815 58 A HN 0.388 nan 8.150 nan 0.000 0.449 59 Q N -1.031 118.785 119.800 0.027 0.000 2.444 59 Q HA 0.012 4.352 4.340 -0.000 0.000 0.206 59 Q C -0.361 175.646 176.000 0.012 0.000 0.948 59 Q CA 0.143 55.958 55.803 0.020 0.000 0.946 59 Q CB 0.221 28.973 28.738 0.023 0.000 1.027 59 Q HN 0.462 nan 8.270 nan 0.000 0.513 60 K N -1.066 119.340 120.400 0.010 0.000 3.129 60 K HA -0.179 4.141 4.320 -0.000 0.000 0.273 60 K C 0.533 177.134 176.600 0.001 0.000 1.123 60 K CA 0.528 56.818 56.287 0.005 0.000 0.800 60 K CB -2.485 30.018 32.500 0.005 0.000 1.238 60 K HN 0.154 nan 8.250 nan 0.000 0.492 61 V N -0.081 119.832 119.914 -0.003 0.000 2.825 61 V HA 0.119 4.239 4.120 -0.000 0.000 0.246 61 V C 1.355 177.436 176.094 -0.022 0.000 1.068 61 V CA 1.552 63.846 62.300 -0.009 0.000 1.088 61 V CB -0.218 31.600 31.823 -0.009 0.000 0.733 61 V HN 0.490 nan 8.190 nan 0.000 0.468 62 I N -1.017 119.533 120.570 -0.034 0.000 3.095 62 I HA 0.727 4.897 4.170 -0.000 0.000 0.310 62 I C -1.136 174.967 176.117 -0.022 0.000 1.196 62 I CA -1.291 59.979 61.300 -0.051 0.000 0.985 62 I CB 2.557 40.462 38.000 -0.159 0.000 1.250 62 I HN 0.073 nan 8.210 nan 0.000 0.446 63 R N 1.183 121.689 120.500 0.010 0.000 2.621 63 R HA 0.601 4.941 4.340 -0.000 0.000 0.284 63 R C -1.149 175.198 176.300 0.079 0.000 0.998 63 R CA -0.653 55.468 56.100 0.036 0.000 0.895 63 R CB 1.666 31.991 30.300 0.041 0.000 1.195 63 R HN 0.766 nan 8.270 nan 0.000 0.450 64 T N 0.034 114.625 114.554 0.061 0.000 2.799 64 T HA 0.507 4.857 4.350 -0.000 0.000 0.286 64 T C 0.318 175.079 174.700 0.102 0.000 0.973 64 T CA -0.761 61.393 62.100 0.091 0.000 1.035 64 T CB 0.699 69.605 68.868 0.063 0.000 0.932 64 T HN 0.527 nan 8.240 nan 0.000 0.469 65 I N 4.569 125.229 120.570 0.149 0.000 2.337 65 I HA 0.282 4.452 4.170 -0.000 0.000 0.285 65 I C -2.312 173.860 176.117 0.092 0.000 1.041 65 I CA -2.690 58.672 61.300 0.103 0.000 1.199 65 I CB 1.172 39.232 38.000 0.100 0.000 1.370 65 I HN 0.371 nan 8.210 nan 0.000 0.470 66 P HA 0.025 nan 4.420 nan 0.000 0.257 66 P C 0.915 178.245 177.300 0.051 0.000 1.189 66 P CA 0.881 64.011 63.100 0.051 0.000 0.780 66 P CB 0.504 32.225 31.700 0.035 0.000 0.772 67 G N 3.747 112.581 108.800 0.058 0.000 2.697 67 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.200 67 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.200 67 G C 1.095 176.043 174.900 0.080 0.000 1.106 67 G CA -0.116 45.017 45.100 0.056 0.000 0.748 67 G HN 0.465 nan 8.290 nan 0.000 0.503 68 K N 0.918 121.392 120.400 0.124 0.000 2.202 68 K HA 0.480 4.800 4.320 -0.000 0.000 0.201 68 K C 1.346 178.093 176.600 0.245 0.000 1.051 68 K CA 1.005 57.415 56.287 0.206 0.000 0.977 68 K CB 0.623 33.268 32.500 0.241 0.000 0.792 68 K HN 1.436 nan 8.250 nan 0.000 0.469 69 G N 0.353 109.280 108.800 0.212 0.000 2.280 69 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.277 69 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.277 69 G C -1.206 173.688 174.900 -0.010 0.000 1.288 69 G CA -0.897 44.221 45.100 0.030 0.000 1.075 69 G HN -0.020 nan 8.290 nan 0.000 0.480 70 T N 0.806 115.185 114.554 -0.290 0.000 2.797 70 T HA 0.705 5.055 4.350 -0.000 0.000 0.279 70 T C -1.069 173.312 174.700 -0.531 0.000 0.991 70 T CA 0.058 62.013 62.100 -0.242 0.000 0.979 70 T CB 0.929 69.671 68.868 -0.209 0.000 0.943 70 T HN 0.476 nan 8.240 nan 0.000 0.444 71 F N 1.919 121.817 119.950 -0.086 0.000 2.563 71 F HA 0.528 5.055 4.527 -0.000 0.000 0.316 71 F C 0.236 175.986 175.800 -0.084 0.000 1.076 71 F CA -1.462 56.497 58.000 -0.068 0.000 0.921 71 F CB 1.102 40.078 39.000 -0.041 0.000 1.209 71 F HN 0.262 nan 8.300 nan 0.000 0.462 72 I N 1.419 122.048 120.570 0.098 0.000 2.648 72 I HA -0.021 4.149 4.170 -0.000 0.000 0.284 72 I C 1.005 177.162 176.117 0.067 0.000 1.153 72 I CA 0.298 61.623 61.300 0.042 0.000 1.426 72 I CB 0.650 38.666 38.000 0.027 0.000 1.381 72 I HN 0.558 nan 8.210 nan 0.000 0.571 73 T N 4.580 119.152 114.554 0.029 0.000 2.906 73 T HA 0.087 4.437 4.350 -0.000 0.000 0.320 73 T C 1.424 176.134 174.700 0.015 0.000 1.088 73 T CA 0.465 62.577 62.100 0.020 0.000 1.120 73 T CB 0.680 69.552 68.868 0.007 0.000 1.000 73 T HN 0.850 nan 8.240 nan 0.000 0.550 74 G N 3.083 111.885 108.800 0.003 0.000 2.443 74 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.219 74 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.219 74 G C 0.917 175.816 174.900 -0.002 0.000 1.131 74 G CA -0.028 45.069 45.100 -0.004 0.000 0.775 74 G HN 0.755 nan 8.290 nan 0.000 0.547 75 N N 1.084 119.783 118.700 -0.001 0.000 3.243 75 N HA 0.079 4.819 4.740 -0.000 0.000 0.310 75 N C 1.094 176.605 175.510 0.001 0.000 1.313 75 N CA 0.111 53.160 53.050 -0.001 0.000 1.204 75 N CB 0.598 39.084 38.487 -0.001 0.000 1.483 75 N HN 0.006 nan 8.380 nan 0.000 0.553 76 T N 0.465 115.020 114.554 0.002 0.000 2.812 76 T HA -0.036 4.314 4.350 -0.000 0.000 0.264 76 T C 1.928 176.629 174.700 0.002 0.000 1.042 76 T CA 1.164 63.266 62.100 0.002 0.000 1.140 76 T CB 0.134 69.004 68.868 0.004 0.000 0.870 76 T HN 0.474 nan 8.240 nan 0.000 0.445 77 A N 0.583 123.404 122.820 0.001 0.000 1.958 77 A HA -0.148 4.172 4.320 -0.000 0.000 0.221 77 A C 2.519 180.103 177.584 0.000 0.000 1.178 77 A CA 2.432 54.469 52.037 0.000 0.000 0.642 77 A CB -1.006 17.994 19.000 -0.000 0.000 0.816 77 A HN 0.502 nan 8.150 nan 0.000 0.453 78 S N -1.056 114.645 115.700 0.000 0.000 2.395 78 S HA -0.071 4.399 4.470 -0.000 0.000 0.225 78 S C 1.888 176.489 174.600 0.001 0.000 1.027 78 S CA 1.248 59.448 58.200 0.001 0.000 0.965 78 S CB -0.463 62.737 63.200 0.001 0.000 0.812 78 S HN 0.309 nan 8.310 nan 0.000 0.482 79 V N 2.659 122.573 119.914 0.001 0.000 2.287 79 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 79 V C 2.501 178.596 176.094 0.001 0.000 1.053 79 V CA 1.978 64.279 62.300 0.001 0.000 1.027 79 V CB -0.658 31.166 31.823 0.001 0.000 0.646 79 V HN 0.492 nan 8.190 nan 0.000 0.447 80 K N 0.071 120.472 120.400 0.001 0.000 2.103 80 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 80 K C 2.006 178.606 176.600 0.000 0.000 1.048 80 K CA 1.508 57.795 56.287 0.001 0.000 0.930 80 K CB -0.345 32.155 32.500 0.001 0.000 0.716 80 K HN 0.435 nan 8.250 nan 0.000 0.444 81 N N 0.583 119.283 118.700 0.001 0.000 2.171 81 N HA -0.049 4.691 4.740 -0.000 0.000 0.184 81 N C 1.784 177.294 175.510 0.000 0.000 1.021 81 N CA 0.893 53.943 53.050 0.000 0.000 0.854 81 N CB -0.189 38.299 38.487 0.000 0.000 0.994 81 N HN -0.015 nan 8.380 nan 0.000 0.426 82 S N 0.823 116.524 115.700 0.001 0.000 2.419 82 S HA -0.099 4.371 4.470 -0.000 0.000 0.233 82 S C 1.708 176.308 174.600 -0.000 0.000 1.016 82 S CA 0.932 59.133 58.200 0.001 0.000 0.974 82 S CB -0.204 62.997 63.200 0.001 0.000 0.786 82 S HN 0.444 nan 8.310 nan 0.000 0.492 83 N N 1.429 120.129 118.700 -0.000 0.000 2.207 83 N HA -0.132 4.608 4.740 -0.000 0.000 0.182 83 N C 1.891 177.400 175.510 -0.001 0.000 1.020 83 N CA 1.257 54.307 53.050 -0.001 0.000 0.858 83 N CB -0.174 38.312 38.487 -0.001 0.000 0.991 83 N HN 0.567 nan 8.380 nan 0.000 0.427 84 Q N -0.389 119.410 119.800 -0.001 0.000 2.167 84 Q HA -0.059 4.281 4.340 -0.000 0.000 0.202 84 Q C 1.245 177.244 176.000 -0.001 0.000 0.970 84 Q CA 1.269 57.071 55.803 -0.001 0.000 0.855 84 Q CB -0.254 28.484 28.738 -0.001 0.000 0.911 84 Q HN 0.239 nan 8.270 nan 0.000 0.438 85 N N 1.142 119.841 118.700 -0.001 0.000 2.149 85 N HA -0.168 4.572 4.740 -0.000 0.000 0.188 85 N C 1.583 177.092 175.510 -0.002 0.000 1.019 85 N CA 1.529 54.579 53.050 -0.001 0.000 0.857 85 N CB -0.343 38.143 38.487 -0.000 0.000 0.997 85 N HN 0.370 nan 8.380 nan 0.000 0.426 86 R N 0.382 120.881 120.500 -0.002 0.000 2.080 86 R HA -0.110 4.230 4.340 -0.000 0.000 0.236 86 R C 1.604 177.902 176.300 -0.003 0.000 1.137 86 R CA 1.170 57.267 56.100 -0.003 0.000 0.943 86 R CB -0.354 29.943 30.300 -0.004 0.000 0.846 86 R HN 0.056 nan 8.270 nan 0.000 0.431 87 L N 1.219 122.440 121.223 -0.003 0.000 2.013 87 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 87 L C 2.409 179.278 176.870 -0.002 0.000 1.073 87 L CA 1.561 56.400 54.840 -0.003 0.000 0.753 87 L CB -0.970 41.087 42.059 -0.002 0.000 0.890 87 L HN 0.302 nan 8.230 nan 0.000 0.432 88 L N -1.217 120.005 121.223 -0.002 0.000 2.083 88 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 88 L C 2.567 179.436 176.870 -0.002 0.000 1.083 88 L CA 1.155 55.994 54.840 -0.002 0.000 0.752 88 L CB -0.634 41.425 42.059 -0.001 0.000 0.899 88 L HN 0.282 nan 8.230 nan 0.000 0.433 89 A N -0.359 122.460 122.820 -0.002 0.000 1.929 89 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 89 A C 1.888 179.471 177.584 -0.003 0.000 1.176 89 A CA 1.674 53.710 52.037 -0.002 0.000 0.628 89 A CB -0.393 18.606 19.000 -0.002 0.000 0.816 89 A HN 0.331 nan 8.150 nan 0.000 0.444 90 D N -0.181 120.218 120.400 -0.003 0.000 2.097 90 D HA -0.149 4.491 4.640 -0.000 0.000 0.195 90 D C 1.864 178.162 176.300 -0.003 0.000 0.989 90 D CA 1.402 55.400 54.000 -0.003 0.000 0.827 90 D CB -0.539 40.258 40.800 -0.004 0.000 0.966 90 D HN 0.356 nan 8.370 nan 0.000 0.456 91 L N 1.267 122.488 121.223 -0.002 0.000 2.012 91 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 91 L C 2.229 179.098 176.870 -0.002 0.000 1.073 91 L CA 2.173 57.012 54.840 -0.002 0.000 0.748 91 L CB -0.855 41.203 42.059 -0.002 0.000 0.891 91 L HN 0.052 nan 8.230 nan 0.000 0.431 92 S N -1.510 114.189 115.700 -0.002 0.000 2.402 92 S HA -0.273 4.197 4.470 -0.000 0.000 0.229 92 S C 1.966 176.565 174.600 -0.002 0.000 1.021 92 S CA 1.143 59.342 58.200 -0.001 0.000 0.974 92 S CB -0.704 62.496 63.200 -0.001 0.000 0.800 92 S HN 0.683 nan 8.310 nan 0.000 0.484 93 Q N 0.705 120.504 119.800 -0.002 0.000 2.084 93 Q HA -0.021 4.319 4.340 -0.000 0.000 0.202 93 Q C 2.138 178.137 176.000 -0.002 0.000 0.978 93 Q CA 1.540 57.342 55.803 -0.002 0.000 0.844 93 Q CB -0.359 28.377 28.738 -0.003 0.000 0.898 93 Q HN 0.423 nan 8.270 nan 0.000 0.426 94 V N 0.213 120.125 119.914 -0.002 0.000 2.453 94 V HA -0.192 3.928 4.120 -0.000 0.000 0.247 94 V C 1.987 178.080 176.094 -0.002 0.000 1.048 94 V CA 1.424 63.723 62.300 -0.002 0.000 1.049 94 V CB -0.227 31.595 31.823 -0.002 0.000 0.672 94 V HN 0.437 nan 8.190 nan 0.000 0.457 95 I N 0.162 120.731 120.570 -0.001 0.000 2.315 95 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 95 I C 2.626 178.743 176.117 -0.001 0.000 1.117 95 I CA 1.381 62.680 61.300 -0.001 0.000 1.404 95 I CB -0.560 37.439 38.000 -0.001 0.000 1.071 95 I HN 0.354 nan 8.210 nan 0.000 0.419 96 A N 0.412 123.231 122.820 -0.001 0.000 1.902 96 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 96 A C 2.205 179.789 177.584 -0.001 0.000 1.181 96 A CA 1.632 53.669 52.037 -0.001 0.000 0.623 96 A CB -0.521 18.479 19.000 -0.001 0.000 0.818 96 A HN 0.424 nan 8.150 nan 0.000 0.443 97 E N -0.363 119.836 120.200 -0.001 0.000 2.106 97 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 97 E C 1.932 178.531 176.600 -0.001 0.000 0.984 97 E CA 0.922 57.321 56.400 -0.001 0.000 0.806 97 E CB -0.242 29.457 29.700 -0.002 0.000 0.750 97 E HN 0.609 nan 8.360 nan 0.000 0.458 98 L N 0.651 121.873 121.223 -0.001 0.000 2.046 98 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 98 L C 2.568 179.437 176.870 -0.001 0.000 1.077 98 L CA 0.941 55.780 54.840 -0.001 0.000 0.747 98 L CB -0.468 41.590 42.059 -0.001 0.000 0.896 98 L HN 0.277 nan 8.230 nan 0.000 0.432 99 I N -2.068 118.502 120.570 -0.001 0.000 2.353 99 I HA -0.190 3.980 4.170 -0.000 0.000 0.248 99 I C 2.230 178.347 176.117 -0.001 0.000 1.119 99 I CA 1.498 62.797 61.300 -0.001 0.000 1.417 99 I CB -0.518 37.482 38.000 -0.001 0.000 1.078 99 I HN -0.023 nan 8.210 nan 0.000 0.421 100 K N 1.168 121.567 120.400 -0.001 0.000 2.209 100 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 100 K C 2.162 178.762 176.600 -0.001 0.000 1.048 100 K CA 1.483 57.770 56.287 -0.001 0.000 0.940 100 K CB -0.247 32.253 32.500 -0.001 0.000 0.729 100 K HN 0.645 nan 8.250 nan 0.000 0.451 101 S N -0.983 114.716 115.700 -0.001 0.000 2.561 101 S HA 0.057 4.527 4.470 -0.000 0.000 0.225 101 S C 1.363 175.963 174.600 -0.001 0.000 0.977 101 S CA 0.619 58.819 58.200 -0.001 0.000 0.926 101 S CB 0.252 63.451 63.200 -0.001 0.000 0.769 101 S HN 0.431 nan 8.310 nan 0.000 0.533 102 G N 0.007 108.806 108.800 -0.001 0.000 2.176 102 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.232 102 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.232 102 G C -0.009 174.891 174.900 -0.001 0.000 0.986 102 G CA -0.123 44.977 45.100 -0.001 0.000 0.643 102 G HN 0.716 nan 8.290 nan 0.000 0.522 103 V N 1.382 121.296 119.914 -0.001 0.000 2.555 103 V HA 0.402 4.522 4.120 -0.000 0.000 0.286 103 V C 0.982 177.075 176.094 -0.001 0.000 1.044 103 V CA 0.134 62.434 62.300 -0.001 0.000 1.026 103 V CB 1.321 33.143 31.823 -0.001 0.000 0.981 103 V HN 0.364 nan 8.190 nan 0.000 0.480 104 K N 2.697 123.097 120.400 -0.000 0.000 2.127 104 K HA 0.471 4.791 4.320 -0.000 0.000 0.240 104 K C 1.414 178.014 176.600 -0.000 0.000 1.024 104 K CA 0.198 56.485 56.287 -0.000 0.000 0.918 104 K CB 0.726 33.226 32.500 -0.000 0.000 1.108 104 K HN 0.753 nan 8.250 nan 0.000 0.485 105 G N 0.110 108.910 108.800 -0.000 0.000 2.403 105 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 105 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 105 G C 1.208 176.108 174.900 -0.000 0.000 1.154 105 G CA 0.476 45.576 45.100 -0.000 0.000 0.784 105 G HN 0.780 nan 8.290 nan 0.000 0.538 106 E N 0.901 121.101 120.200 -0.000 0.000 2.049 106 E HA -0.230 4.120 4.350 -0.000 0.000 0.198 106 E C 2.573 179.173 176.600 -0.000 0.000 1.007 106 E CA 1.166 57.566 56.400 -0.000 0.000 0.809 106 E CB -0.160 29.539 29.700 -0.000 0.000 0.749 106 E HN 0.407 nan 8.360 nan 0.000 0.450 107 R N 0.035 120.535 120.500 -0.000 0.000 2.066 107 R HA -0.023 4.317 4.340 -0.000 0.000 0.232 107 R C 2.692 178.991 176.300 -0.000 0.000 1.131 107 R CA 1.430 57.529 56.100 -0.000 0.000 0.955 107 R CB -0.375 29.925 30.300 -0.000 0.000 0.851 107 R HN 0.266 nan 8.270 nan 0.000 0.432 108 I N 1.225 121.795 120.570 -0.001 0.000 2.248 108 I HA -0.357 3.813 4.170 -0.000 0.000 0.248 108 I C 2.230 178.347 176.117 -0.001 0.000 1.107 108 I CA 1.535 62.835 61.300 -0.001 0.000 1.373 108 I CB -0.226 37.773 38.000 -0.001 0.000 1.055 108 I HN 0.179 nan 8.210 nan 0.000 0.418 109 K N 0.764 121.164 120.400 -0.000 0.000 2.002 109 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 109 K C 2.162 178.762 176.600 -0.000 0.000 1.048 109 K CA 1.502 57.789 56.287 -0.000 0.000 0.930 109 K CB -0.105 32.395 32.500 -0.000 0.000 0.714 109 K HN 0.256 nan 8.250 nan 0.000 0.438 110 K N 0.695 121.095 120.400 -0.000 0.000 2.026 110 K HA -0.126 4.194 4.320 -0.000 0.000 0.208 110 K C 2.102 178.701 176.600 -0.000 0.000 1.048 110 K CA 1.458 57.745 56.287 -0.000 0.000 0.929 110 K CB -0.240 32.260 32.500 -0.000 0.000 0.713 110 K HN 0.077 nan 8.250 nan 0.000 0.439 111 I N 0.669 121.239 120.570 -0.000 0.000 2.248 111 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 111 I C 2.166 178.282 176.117 -0.001 0.000 1.107 111 I CA 1.114 62.414 61.300 -0.001 0.000 1.373 111 I CB -0.268 37.732 38.000 -0.001 0.000 1.055 111 I HN -0.048 nan 8.210 nan 0.000 0.418 112 V N 0.498 120.411 119.914 -0.001 0.000 2.453 112 V HA -0.212 3.908 4.120 -0.000 0.000 0.247 112 V C 2.081 178.175 176.094 -0.000 0.000 1.048 112 V CA 1.808 64.108 62.300 -0.001 0.000 1.049 112 V CB -0.809 31.014 31.823 -0.001 0.000 0.672 112 V HN 0.396 nan 8.190 nan 0.000 0.457 113 N N 0.696 119.396 118.700 -0.000 0.000 2.094 113 N HA -0.190 4.550 4.740 -0.000 0.000 0.191 113 N C 1.427 176.937 175.510 -0.000 0.000 1.023 113 N CA 1.910 54.960 53.050 -0.000 0.000 0.857 113 N CB -0.207 38.280 38.487 -0.000 0.000 1.013 113 N HN 0.501 nan 8.380 nan 0.000 0.426 114 D N -0.408 119.991 120.400 -0.000 0.000 2.183 114 D HA 0.037 4.677 4.640 -0.000 0.000 0.205 114 D C 1.967 178.266 176.300 -0.000 0.000 0.962 114 D CA 0.375 54.375 54.000 -0.000 0.000 0.849 114 D CB -0.212 40.588 40.800 -0.000 0.000 0.978 114 D HN 0.307 nan 8.370 nan 0.000 0.488 115 I N 0.655 121.225 120.570 -0.000 0.000 2.163 115 I HA -0.252 3.918 4.170 -0.000 0.000 0.243 115 I C 2.339 178.456 176.117 -0.000 0.000 1.085 115 I CA 0.957 62.256 61.300 -0.000 0.000 1.347 115 I CB -0.174 37.825 38.000 -0.001 0.000 1.044 115 I HN -0.052 nan 8.210 nan 0.000 0.408 116 L N 0.146 121.368 121.223 -0.000 0.000 2.109 116 L HA 0.013 4.353 4.340 -0.000 0.000 0.207 116 L C 1.738 178.608 176.870 -0.000 0.000 1.086 116 L CA 0.557 55.396 54.840 -0.000 0.000 0.760 116 L CB -0.878 41.181 42.059 -0.000 0.000 0.910 116 L HN 0.281 nan 8.230 nan 0.000 0.437 117 G N 0.000 108.800 108.800 -0.000 0.000 5.446 117 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 117 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 117 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 117 G HN 0.000 nan 8.290 nan 0.000 0.925