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 3h1e_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLLVVDDSS TMRRIIKNTL SRLGYEDVLE AEHGVEAWEK LDANADTKVL DATA SEQUENCE ITDWNMPEMN GLDLVKKVRS DSRFKEIPII MITTEGGKAE VITALKAGVN DATA SEQUENCE NYIVKPFTPQ VLKEKLEVVL GTN 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 0.000 176.360 176.300 0.100 0.000 1.140 1 M CA 0.000 55.359 55.300 0.098 0.000 0.988 1 M CB 0.000 32.689 32.600 0.149 0.000 1.302 2 K N 2.284 122.719 120.400 0.057 0.000 2.240 2 K HA 0.803 5.130 4.320 0.012 0.000 0.271 2 K C -0.977 175.625 176.600 0.004 0.000 1.018 2 K CA -0.338 55.967 56.287 0.031 0.000 0.874 2 K CB 1.406 33.916 32.500 0.015 0.000 1.098 2 K HN 0.495 nan 8.250 nan 0.000 0.458 3 L N 3.921 125.139 121.223 -0.008 0.000 2.334 3 L HA 0.504 4.851 4.340 0.012 0.000 0.276 3 L C -0.998 175.840 176.870 -0.054 0.000 1.014 3 L CA -1.334 53.476 54.840 -0.050 0.000 0.815 3 L CB 1.350 43.360 42.059 -0.082 0.000 1.268 3 L HN 0.407 nan 8.230 nan 0.000 0.428 4 L N 3.877 125.057 121.223 -0.072 0.000 2.319 4 L HA 0.546 4.893 4.340 0.012 0.000 0.281 4 L C -0.802 176.026 176.870 -0.069 0.000 1.005 4 L CA -0.259 54.537 54.840 -0.072 0.000 0.828 4 L CB 1.725 43.727 42.059 -0.094 0.000 1.227 4 L HN 0.260 nan 8.230 nan 0.000 0.415 5 V N 6.066 125.946 119.914 -0.056 0.000 2.384 5 V HA 0.573 4.700 4.120 0.012 0.000 0.287 5 V C -0.477 175.593 176.094 -0.040 0.000 1.020 5 V CA -0.590 61.681 62.300 -0.048 0.000 0.850 5 V CB 1.702 33.500 31.823 -0.041 0.000 0.987 5 V HN 0.521 nan 8.190 nan 0.000 0.436 6 V N 3.821 123.715 119.914 -0.033 0.000 2.487 6 V HA 0.720 4.847 4.120 0.012 0.000 0.298 6 V C -0.710 175.376 176.094 -0.014 0.000 1.028 6 V CA -0.414 61.871 62.300 -0.026 0.000 0.860 6 V CB 1.807 33.621 31.823 -0.015 0.000 0.991 6 V HN 0.928 nan 8.190 nan 0.000 0.427 7 D N 2.688 123.072 120.400 -0.026 0.000 2.746 7 D HA 0.085 4.732 4.640 0.012 0.000 0.211 7 D C -0.217 176.056 176.300 -0.045 0.000 1.242 7 D CA -0.257 53.736 54.000 -0.012 0.000 0.790 7 D CB 2.375 43.177 40.800 0.003 0.000 1.744 7 D HN 0.672 nan 8.370 nan 0.000 0.520 8 D N 0.810 121.198 120.400 -0.020 0.000 2.371 8 D HA -0.069 4.578 4.640 0.012 0.000 0.221 8 D C 0.618 176.904 176.300 -0.024 0.000 0.986 8 D CA 0.132 54.110 54.000 -0.037 0.000 0.899 8 D CB 0.129 40.969 40.800 0.066 0.000 0.902 8 D HN 0.087 nan 8.370 nan 0.000 0.530 9 S N 0.274 115.965 115.700 -0.015 0.000 2.430 9 S HA 0.263 4.740 4.470 0.012 0.000 0.289 9 S C 1.387 175.978 174.600 -0.016 0.000 1.143 9 S CA -0.153 58.040 58.200 -0.012 0.000 1.067 9 S CB 1.106 64.300 63.200 -0.011 0.000 0.964 9 S HN 0.219 nan 8.310 nan 0.000 0.485 10 S N 4.011 119.701 115.700 -0.016 0.000 2.383 10 S HA -0.113 4.364 4.470 0.012 0.000 0.227 10 S C 1.626 176.223 174.600 -0.005 0.000 1.026 10 S CA 1.608 59.800 58.200 -0.015 0.000 0.981 10 S CB -1.024 62.169 63.200 -0.012 0.000 0.818 10 S HN 0.729 nan 8.310 nan 0.000 0.472 11 T N 1.757 116.310 114.554 -0.002 0.000 2.951 11 T HA 0.122 4.479 4.350 0.012 0.000 0.268 11 T C 1.660 176.371 174.700 0.019 0.000 1.073 11 T CA 1.312 63.415 62.100 0.006 0.000 1.134 11 T CB -0.354 68.514 68.868 0.002 0.000 0.884 11 T HN 0.335 nan 8.240 nan 0.000 0.479 12 M N 1.570 121.180 119.600 0.016 0.000 2.132 12 M HA 0.067 4.554 4.480 0.012 0.000 0.263 12 M C 2.083 178.412 176.300 0.049 0.000 1.065 12 M CA 1.414 56.739 55.300 0.042 0.000 1.122 12 M CB -0.398 32.219 32.600 0.028 0.000 1.365 12 M HN -0.014 nan 8.290 nan 0.000 0.411 13 R N -0.891 119.621 120.500 0.020 0.000 2.081 13 R HA -0.161 4.187 4.340 0.012 0.000 0.235 13 R C 2.434 178.742 176.300 0.014 0.000 1.131 13 R CA 1.748 57.854 56.100 0.010 0.000 0.960 13 R CB -0.560 29.734 30.300 -0.010 0.000 0.856 13 R HN 0.441 nan 8.270 nan 0.000 0.436 14 R N 1.182 121.691 120.500 0.015 0.000 2.097 14 R HA -0.184 4.163 4.340 0.012 0.000 0.236 14 R C 2.314 178.630 176.300 0.027 0.000 1.135 14 R CA 1.946 58.056 56.100 0.017 0.000 0.934 14 R CB -0.483 29.827 30.300 0.016 0.000 0.846 14 R HN 0.276 nan 8.270 nan 0.000 0.431 15 I N 0.389 120.986 120.570 0.044 0.000 2.226 15 I HA -0.270 3.907 4.170 0.012 0.000 0.245 15 I C 2.024 178.169 176.117 0.046 0.000 1.100 15 I CA 1.554 62.891 61.300 0.062 0.000 1.374 15 I CB -0.045 38.023 38.000 0.114 0.000 1.057 15 I HN 0.330 nan 8.210 nan 0.000 0.413 16 I N 0.986 121.584 120.570 0.047 0.000 2.179 16 I HA -0.334 3.843 4.170 0.012 0.000 0.242 16 I C 2.597 178.711 176.117 -0.006 0.000 1.088 16 I CA 1.689 62.993 61.300 0.006 0.000 1.357 16 I CB -0.463 37.541 38.000 0.007 0.000 1.051 16 I HN 0.243 nan 8.210 nan 0.000 0.409 17 K N 1.076 121.479 120.400 0.005 0.000 2.057 17 K HA -0.242 4.085 4.320 0.012 0.000 0.206 17 K C 1.996 178.605 176.600 0.014 0.000 1.050 17 K CA 1.908 58.198 56.287 0.005 0.000 0.935 17 K CB -0.138 32.364 32.500 0.005 0.000 0.715 17 K HN 0.128 nan 8.250 nan 0.000 0.439 18 N N -0.183 118.526 118.700 0.015 0.000 2.166 18 N HA -0.115 4.632 4.740 0.012 0.000 0.186 18 N C 1.288 176.809 175.510 0.018 0.000 1.019 18 N CA 1.965 55.025 53.050 0.017 0.000 0.856 18 N CB -0.221 38.277 38.487 0.018 0.000 0.993 18 N HN 0.153 nan 8.380 nan 0.000 0.426 19 T N 0.427 114.987 114.554 0.010 0.000 2.857 19 T HA 0.045 4.402 4.350 0.012 0.000 0.266 19 T C 1.830 176.543 174.700 0.021 0.000 1.048 19 T CA 0.611 62.711 62.100 0.001 0.000 1.139 19 T CB -0.139 68.708 68.868 -0.035 0.000 0.874 19 T HN 0.163 nan 8.240 nan 0.000 0.455 20 L N 0.791 122.030 121.223 0.026 0.000 2.083 20 L HA -0.110 4.237 4.340 0.012 0.000 0.209 20 L C 2.844 179.798 176.870 0.140 0.000 1.083 20 L CA 0.987 55.880 54.840 0.088 0.000 0.752 20 L CB -0.596 41.490 42.059 0.046 0.000 0.899 20 L HN 0.267 nan 8.230 nan 0.000 0.433 21 S N -0.042 115.704 115.700 0.075 0.000 2.368 21 S HA -0.184 4.293 4.470 0.012 0.000 0.225 21 S C 2.095 176.717 174.600 0.038 0.000 1.030 21 S CA 1.288 59.520 58.200 0.053 0.000 0.999 21 S CB -0.103 63.115 63.200 0.030 0.000 0.844 21 S HN 0.339 nan 8.310 nan 0.000 0.459 22 R N 0.082 120.603 120.500 0.035 0.000 2.189 22 R HA 0.102 4.449 4.340 0.012 0.000 0.223 22 R C 1.549 177.863 176.300 0.023 0.000 1.092 22 R CA 0.896 57.008 56.100 0.021 0.000 0.989 22 R CB -0.189 30.121 30.300 0.017 0.000 0.876 22 R HN 0.417 nan 8.270 nan 0.000 0.457 23 L N -0.891 120.367 121.223 0.058 0.000 2.640 23 L HA 0.256 4.603 4.340 0.012 0.000 0.230 23 L C 0.857 177.700 176.870 -0.046 0.000 1.123 23 L CA 0.140 55.022 54.840 0.070 0.000 0.900 23 L CB 0.728 42.910 42.059 0.205 0.000 1.146 23 L HN 0.388 nan 8.230 nan 0.000 0.484 24 G N -0.637 108.128 108.800 -0.059 0.000 2.132 24 G HA2 -0.312 3.655 3.960 0.012 0.000 0.234 24 G HA3 -0.312 3.655 3.960 0.012 0.000 0.234 24 G C -0.272 174.475 174.900 -0.255 0.000 0.989 24 G CA -0.454 44.547 45.100 -0.164 0.000 0.676 24 G HN 0.256 nan 8.290 nan 0.000 0.522 25 Y N 0.957 121.248 120.300 -0.015 0.000 2.504 25 Y HA 0.510 5.054 4.550 -0.011 0.000 0.339 25 Y C 1.197 177.088 175.900 -0.015 0.000 0.974 25 Y CA -0.731 57.360 58.100 -0.016 0.000 1.232 25 Y CB 1.089 39.537 38.460 -0.019 0.000 1.108 25 Y HN 0.159 nan 8.280 nan 0.000 0.509 26 E N 0.306 120.571 120.200 0.108 0.000 2.434 26 E HA -0.019 4.338 4.350 0.012 0.000 0.207 26 E C -0.139 176.490 176.600 0.049 0.000 0.929 26 E CA 0.255 56.689 56.400 0.057 0.000 1.001 26 E CB 0.501 30.212 29.700 0.020 0.000 1.016 26 E HN 0.499 nan 8.360 nan 0.000 0.502 27 D N 1.951 122.388 120.400 0.062 0.000 2.619 27 D HA 0.133 4.780 4.640 0.012 0.000 0.224 27 D C -0.947 175.376 176.300 0.037 0.000 1.133 27 D CA -0.104 53.921 54.000 0.042 0.000 1.017 27 D CB 0.044 40.868 40.800 0.041 0.000 1.077 27 D HN -0.238 nan 8.370 nan 0.000 0.503 28 V N 3.697 123.625 119.914 0.024 0.000 2.417 28 V HA 0.352 4.479 4.120 0.012 0.000 0.291 28 V C -0.019 176.070 176.094 -0.008 0.000 1.024 28 V CA -0.902 61.401 62.300 0.006 0.000 0.861 28 V CB 1.859 33.687 31.823 0.008 0.000 0.985 28 V HN 0.264 nan 8.190 nan 0.000 0.436 29 L N 5.099 126.310 121.223 -0.021 0.000 2.334 29 L HA 0.641 4.988 4.340 0.012 0.000 0.276 29 L C -0.078 176.771 176.870 -0.034 0.000 1.014 29 L CA 0.212 55.036 54.840 -0.027 0.000 0.815 29 L CB 1.758 43.796 42.059 -0.035 0.000 1.268 29 L HN 0.685 nan 8.230 nan 0.000 0.428 30 E N 2.979 123.159 120.200 -0.032 0.000 2.235 30 E HA 0.832 5.189 4.350 0.012 0.000 0.265 30 E C -1.276 175.298 176.600 -0.043 0.000 0.940 30 E CA -1.106 55.272 56.400 -0.037 0.000 0.819 30 E CB 2.016 31.696 29.700 -0.033 0.000 1.206 30 E HN 0.715 nan 8.360 nan 0.000 0.409 31 A N 1.214 124.003 122.820 -0.051 0.000 2.549 31 A HA 0.306 4.633 4.320 0.012 0.000 0.297 31 A C 0.021 177.540 177.584 -0.107 0.000 1.061 31 A CA -0.564 51.437 52.037 -0.060 0.000 0.690 31 A CB 1.560 20.541 19.000 -0.032 0.000 1.287 31 A HN 0.713 nan 8.150 nan 0.000 0.402 32 E N -0.280 119.801 120.200 -0.198 0.000 2.140 32 E HA 0.060 4.417 4.350 0.012 0.000 0.191 32 E C -0.203 176.073 176.600 -0.540 0.000 0.973 32 E CA 0.997 57.131 56.400 -0.444 0.000 0.829 32 E CB 0.115 29.382 29.700 -0.723 0.000 0.781 32 E HN 0.820 nan 8.360 nan 0.000 0.466 33 H N -3.191 115.895 119.070 0.026 0.000 2.941 33 H HA 0.335 4.899 4.556 0.012 0.000 0.344 33 H C 0.821 176.174 175.328 0.042 0.000 1.235 33 H CA -0.454 55.614 56.048 0.034 0.000 1.149 33 H CB 1.092 30.875 29.762 0.035 0.000 1.885 33 H HN 0.012 nan 8.280 nan 0.000 0.558 34 G N -0.081 108.839 108.800 0.200 0.000 2.422 34 G HA2 -0.218 3.749 3.960 0.012 0.000 0.218 34 G HA3 -0.218 3.749 3.960 0.012 0.000 0.218 34 G C 1.277 176.277 174.900 0.166 0.000 1.146 34 G CA 1.274 46.455 45.100 0.135 0.000 0.769 34 G HN 0.339 nan 8.290 nan 0.000 0.547 35 V N 0.663 120.675 119.914 0.164 0.000 2.343 35 V HA -0.178 3.949 4.120 0.012 0.000 0.247 35 V C 2.582 178.786 176.094 0.184 0.000 1.051 35 V CA 2.268 64.671 62.300 0.172 0.000 1.036 35 V CB -0.325 31.568 31.823 0.116 0.000 0.654 35 V HN 0.598 nan 8.190 nan 0.000 0.451 36 E N 0.121 120.412 120.200 0.152 0.000 2.107 36 E HA -0.163 4.194 4.350 0.012 0.000 0.191 36 E C 2.221 178.853 176.600 0.054 0.000 0.982 36 E CA 1.113 57.570 56.400 0.095 0.000 0.809 36 E CB -0.140 29.611 29.700 0.086 0.000 0.756 36 E HN 0.553 nan 8.360 nan 0.000 0.459 37 A N 2.093 124.958 122.820 0.075 0.000 1.858 37 A HA -0.205 4.122 4.320 0.012 0.000 0.216 37 A C 2.077 179.681 177.584 0.034 0.000 1.190 37 A CA 1.318 53.379 52.037 0.039 0.000 0.617 37 A CB -1.449 17.586 19.000 0.058 0.000 0.827 37 A HN 0.732 nan 8.150 nan 0.000 0.443 38 W N 0.764 122.043 121.300 -0.035 0.000 2.335 38 W HA -0.175 4.491 4.660 0.010 0.000 0.311 38 W C 2.011 178.523 176.519 -0.012 0.000 1.213 38 W CA 2.093 59.418 57.345 -0.033 0.000 1.274 38 W CB -0.130 29.324 29.460 -0.010 0.000 1.148 38 W HN 0.486 nan 8.180 nan 0.000 0.498 39 E N 1.087 121.218 120.200 -0.115 0.000 2.097 39 E HA -0.251 4.106 4.350 0.012 0.000 0.196 39 E C 1.967 178.420 176.600 -0.245 0.000 1.000 39 E CA 1.842 58.136 56.400 -0.177 0.000 0.804 39 E CB -0.283 29.407 29.700 -0.017 0.000 0.740 39 E HN 0.349 nan 8.360 nan 0.000 0.454 40 K N -0.010 120.276 120.400 -0.189 0.000 2.062 40 K HA -0.015 4.312 4.320 0.012 0.000 0.205 40 K C 2.455 178.916 176.600 -0.231 0.000 1.051 40 K CA 0.701 56.890 56.287 -0.162 0.000 0.941 40 K CB -0.100 32.337 32.500 -0.105 0.000 0.719 40 K HN 0.115 nan 8.250 nan 0.000 0.440 41 L N 0.995 122.006 121.223 -0.354 0.000 2.012 41 L HA -0.250 4.097 4.340 0.012 0.000 0.210 41 L C 2.223 178.848 176.870 -0.409 0.000 1.073 41 L CA 1.568 56.122 54.840 -0.478 0.000 0.748 41 L CB -0.380 41.233 42.059 -0.744 0.000 0.891 41 L HN 0.265 nan 8.230 nan 0.000 0.431 42 D N -0.263 119.737 120.400 -0.667 0.000 2.178 42 D HA -0.171 4.476 4.640 0.012 0.000 0.201 42 D C 1.843 178.029 176.300 -0.190 0.000 0.980 42 D CA 1.253 54.959 54.000 -0.489 0.000 0.842 42 D CB 0.195 40.609 40.800 -0.644 0.000 0.948 42 D HN 0.275 nan 8.370 nan 0.000 0.472 43 A N -0.826 121.887 122.820 -0.178 0.000 2.238 43 A HA 0.155 4.482 4.320 0.012 0.000 0.210 43 A C 0.271 177.822 177.584 -0.056 0.000 1.179 43 A CA -0.050 51.931 52.037 -0.092 0.000 0.827 43 A CB 0.183 19.132 19.000 -0.084 0.000 0.856 43 A HN 0.196 nan 8.150 nan 0.000 0.488 44 N N -0.294 118.376 118.700 -0.050 0.000 2.725 44 N HA 0.295 5.042 4.740 0.012 0.000 0.248 44 N C 0.350 175.897 175.510 0.060 0.000 1.402 44 N CA 0.492 53.535 53.050 -0.011 0.000 0.766 44 N CB 1.331 39.796 38.487 -0.035 0.000 1.223 44 N HN 0.181 nan 8.380 nan 0.000 0.515 45 A N 0.558 123.447 122.820 0.114 0.000 2.216 45 A HA -0.146 4.181 4.320 0.012 0.000 0.214 45 A C 1.473 179.179 177.584 0.204 0.000 1.160 45 A CA 1.045 53.228 52.037 0.244 0.000 0.725 45 A CB -0.117 18.895 19.000 0.020 0.000 0.784 45 A HN 0.459 nan 8.150 nan 0.000 0.472 46 D N -0.652 119.808 120.400 0.100 0.000 2.355 46 D HA -0.025 4.622 4.640 0.012 0.000 0.218 46 D C 0.217 176.556 176.300 0.065 0.000 1.004 46 D CA 0.481 54.522 54.000 0.068 0.000 0.880 46 D CB -1.148 39.672 40.800 0.033 0.000 0.911 46 D HN 0.170 nan 8.370 nan 0.000 0.528 47 T N 1.347 115.938 114.554 0.062 0.000 2.908 47 T HA 0.012 4.369 4.350 0.012 0.000 0.301 47 T C 1.196 175.917 174.700 0.035 0.000 1.019 47 T CA -0.065 62.042 62.100 0.011 0.000 1.152 47 T CB 1.595 70.421 68.868 -0.070 0.000 0.966 47 T HN -0.048 nan 8.240 nan 0.000 0.540 48 K N 1.668 122.078 120.400 0.017 0.000 2.202 48 K HA 0.220 4.547 4.320 0.012 0.000 0.201 48 K C 0.361 176.964 176.600 0.004 0.000 1.051 48 K CA 0.591 56.895 56.287 0.028 0.000 0.977 48 K CB 0.521 33.042 32.500 0.035 0.000 0.792 48 K HN 0.418 nan 8.250 nan 0.000 0.469 49 V N 2.003 121.898 119.914 -0.032 0.000 2.686 49 V HA 0.285 4.412 4.120 0.012 0.000 0.306 49 V C -1.188 174.856 176.094 -0.084 0.000 1.065 49 V CA -1.191 61.073 62.300 -0.060 0.000 0.894 49 V CB 2.190 33.956 31.823 -0.095 0.000 1.004 49 V HN 0.005 nan 8.190 nan 0.000 0.424 50 L N 6.054 127.226 121.223 -0.084 0.000 2.296 50 L HA 0.686 5.033 4.340 0.012 0.000 0.286 50 L C -0.692 176.129 176.870 -0.082 0.000 1.023 50 L CA 0.147 54.932 54.840 -0.092 0.000 0.812 50 L CB 1.041 43.041 42.059 -0.098 0.000 1.223 50 L HN 0.574 nan 8.230 nan 0.000 0.421 51 I N 4.639 125.161 120.570 -0.081 0.000 2.382 51 I HA 0.362 4.539 4.170 0.012 0.000 0.285 51 I C -0.252 175.831 176.117 -0.057 0.000 1.007 51 I CA -0.289 60.966 61.300 -0.075 0.000 1.142 51 I CB 1.765 39.714 38.000 -0.084 0.000 1.289 51 I HN 0.580 nan 8.210 nan 0.000 0.453 52 T N 3.722 118.244 114.554 -0.054 0.000 2.893 52 T HA 0.251 4.608 4.350 0.012 0.000 0.293 52 T C -0.624 174.063 174.700 -0.022 0.000 1.027 52 T CA -0.508 61.569 62.100 -0.037 0.000 0.988 52 T CB 1.698 70.539 68.868 -0.045 0.000 1.043 52 T HN 0.584 nan 8.240 nan 0.000 0.461 53 D N 1.868 122.276 120.400 0.013 0.000 2.363 53 D HA 0.133 4.780 4.640 0.012 0.000 0.240 53 D C 0.294 176.667 176.300 0.122 0.000 1.236 53 D CA -0.409 53.628 54.000 0.061 0.000 0.927 53 D CB 0.522 41.361 40.800 0.064 0.000 1.150 53 D HN 0.529 nan 8.370 nan 0.000 0.458 54 W N 1.008 122.292 121.300 -0.026 0.000 2.924 54 W HA 0.194 4.860 4.660 0.009 0.000 0.273 54 W C -0.198 176.329 176.519 0.012 0.000 1.046 54 W CA 0.108 57.451 57.345 -0.002 0.000 1.788 54 W CB -0.716 28.750 29.460 0.009 0.000 1.127 54 W HN 0.255 nan 8.180 nan 0.000 0.571 55 N N 2.560 121.461 118.700 0.336 0.000 2.399 55 N HA 0.157 4.904 4.740 0.012 0.000 0.259 55 N C -0.251 175.344 175.510 0.141 0.000 1.160 55 N CA 0.756 53.910 53.050 0.172 0.000 0.946 55 N CB -0.179 38.317 38.487 0.015 0.000 1.156 55 N HN 0.193 nan 8.380 nan 0.000 0.489 56 M N -0.434 119.260 119.600 0.156 0.000 2.562 56 M HA 0.534 5.021 4.480 0.012 0.000 0.281 56 M C -3.131 173.247 176.300 0.129 0.000 1.195 56 M CA -1.817 53.572 55.300 0.149 0.000 0.888 56 M CB 1.951 34.654 32.600 0.171 0.000 1.731 56 M HN -0.068 nan 8.290 nan 0.000 0.493 57 P HA 0.184 nan 4.420 nan 0.000 0.274 57 P C -0.894 176.368 177.300 -0.062 0.000 1.260 57 P CA 0.234 63.331 63.100 -0.006 0.000 0.793 57 P CB 0.230 31.879 31.700 -0.085 0.000 1.048 58 E N -0.603 119.525 120.200 -0.121 0.000 2.210 58 E HA -0.272 4.085 4.350 0.012 0.000 0.201 58 E C -0.301 176.303 176.600 0.007 0.000 1.339 58 E CA 0.393 56.731 56.400 -0.104 0.000 0.699 58 E CB -1.611 27.935 29.700 -0.258 0.000 1.126 58 E HN 0.551 nan 8.360 nan 0.000 0.355 59 M N 0.222 119.832 119.600 0.017 0.000 4.044 59 M HA -0.168 4.319 4.480 0.012 0.000 0.157 59 M C -0.195 176.142 176.300 0.062 0.000 1.532 59 M CA 0.778 56.097 55.300 0.031 0.000 1.096 59 M CB -0.162 32.450 32.600 0.020 0.000 1.346 59 M HN 0.435 nan 8.290 nan 0.000 0.193 60 N N 3.556 122.298 118.700 0.069 0.000 2.399 60 N HA 0.530 5.277 4.740 0.012 0.000 0.250 60 N C 1.117 176.638 175.510 0.018 0.000 1.272 60 N CA 0.113 53.230 53.050 0.111 0.000 0.928 60 N CB 0.509 39.131 38.487 0.225 0.000 1.158 60 N HN 0.587 nan 8.380 nan 0.000 0.463 61 G N -0.431 108.368 108.800 -0.001 0.000 2.432 61 G HA2 -0.230 3.737 3.960 0.012 0.000 0.219 61 G HA3 -0.230 3.737 3.960 0.012 0.000 0.219 61 G C 1.139 175.850 174.900 -0.314 0.000 1.135 61 G CA 0.654 45.677 45.100 -0.127 0.000 0.767 61 G HN 0.524 nan 8.290 nan 0.000 0.550 62 L N 0.743 121.624 121.223 -0.570 0.000 2.017 62 L HA -0.013 4.334 4.340 0.012 0.000 0.208 62 L C 2.159 178.860 176.870 -0.282 0.000 1.073 62 L CA 2.087 56.560 54.840 -0.611 0.000 0.745 62 L CB -0.335 41.271 42.059 -0.755 0.000 0.894 62 L HN 0.055 nan 8.230 nan 0.000 0.432 63 D N -0.912 119.383 120.400 -0.176 0.000 2.144 63 D HA -0.159 4.488 4.640 0.012 0.000 0.200 63 D C 2.102 178.317 176.300 -0.142 0.000 0.978 63 D CA 1.200 55.126 54.000 -0.123 0.000 0.833 63 D CB -0.187 40.567 40.800 -0.076 0.000 0.961 63 D HN 0.289 nan 8.370 nan 0.000 0.470 64 L N 0.427 121.578 121.223 -0.120 0.000 2.046 64 L HA -0.131 4.216 4.340 0.012 0.000 0.208 64 L C 2.103 178.920 176.870 -0.089 0.000 1.077 64 L CA 1.405 56.193 54.840 -0.087 0.000 0.747 64 L CB -0.478 41.568 42.059 -0.021 0.000 0.896 64 L HN -0.118 nan 8.230 nan 0.000 0.432 65 V N -0.279 119.566 119.914 -0.114 0.000 2.358 65 V HA -0.258 3.869 4.120 0.012 0.000 0.246 65 V C 2.580 178.627 176.094 -0.079 0.000 1.047 65 V CA 1.951 64.196 62.300 -0.093 0.000 1.035 65 V CB -0.609 31.135 31.823 -0.133 0.000 0.658 65 V HN 0.468 nan 8.190 nan 0.000 0.452 66 K N 0.183 120.517 120.400 -0.110 0.000 2.097 66 K HA -0.230 4.097 4.320 0.012 0.000 0.206 66 K C 2.209 178.748 176.600 -0.101 0.000 1.049 66 K CA 1.605 57.836 56.287 -0.093 0.000 0.933 66 K CB -0.175 32.264 32.500 -0.101 0.000 0.717 66 K HN 0.305 nan 8.250 nan 0.000 0.442 67 K N 1.206 121.504 120.400 -0.170 0.000 2.057 67 K HA -0.109 4.218 4.320 0.012 0.000 0.206 67 K C 1.854 178.342 176.600 -0.187 0.000 1.050 67 K CA 1.038 57.145 56.287 -0.299 0.000 0.935 67 K CB -0.108 32.044 32.500 -0.579 0.000 0.715 67 K HN -0.116 nan 8.250 nan 0.000 0.439 68 V N 1.440 121.340 119.914 -0.024 0.000 2.295 68 V HA -0.221 3.906 4.120 0.012 0.000 0.246 68 V C 2.446 178.683 176.094 0.239 0.000 1.049 68 V CA 1.764 64.214 62.300 0.251 0.000 1.024 68 V CB -0.518 31.402 31.823 0.161 0.000 0.648 68 V HN 0.322 nan 8.190 nan 0.000 0.447 69 R N -0.024 120.539 120.500 0.106 0.000 2.189 69 R HA -0.014 4.333 4.340 0.012 0.000 0.223 69 R C 2.360 178.704 176.300 0.074 0.000 1.092 69 R CA 1.159 57.312 56.100 0.087 0.000 0.989 69 R CB -0.688 29.631 30.300 0.033 0.000 0.876 69 R HN 0.501 nan 8.270 nan 0.000 0.457 70 S N 0.404 116.136 115.700 0.053 0.000 2.470 70 S HA -0.031 4.446 4.470 0.012 0.000 0.225 70 S C 0.655 175.293 174.600 0.065 0.000 1.006 70 S CA -0.064 58.154 58.200 0.030 0.000 0.934 70 S CB 0.108 63.296 63.200 -0.021 0.000 0.778 70 S HN 0.277 nan 8.310 nan 0.000 0.517 71 D N 1.706 122.194 120.400 0.147 0.000 2.382 71 D HA 0.061 4.708 4.640 0.012 0.000 0.245 71 D C 0.885 177.228 176.300 0.071 0.000 1.120 71 D CA 0.135 54.243 54.000 0.180 0.000 0.890 71 D CB 1.175 42.248 40.800 0.455 0.000 1.201 71 D HN 0.261 nan 8.370 nan 0.000 0.433 72 S N 3.213 118.907 115.700 -0.009 0.000 2.603 72 S HA 0.036 4.513 4.470 0.012 0.000 0.220 72 S C 1.331 175.844 174.600 -0.146 0.000 0.967 72 S CA 0.043 58.212 58.200 -0.051 0.000 0.920 72 S CB 0.163 63.339 63.200 -0.040 0.000 0.773 72 S HN 0.463 nan 8.310 nan 0.000 0.529 73 R N -0.440 119.864 120.500 -0.326 0.000 2.254 73 R HA 0.296 4.643 4.340 0.012 0.000 0.195 73 R C -0.285 175.646 176.300 -0.614 0.000 0.957 73 R CA 0.493 56.227 56.100 -0.610 0.000 1.024 73 R CB 0.053 29.741 30.300 -1.021 0.000 0.952 73 R HN 0.466 nan 8.270 nan 0.000 0.484 74 F N 0.004 119.986 119.950 0.053 0.000 2.841 74 F HA 0.356 4.890 4.527 0.012 0.000 0.358 74 F C 0.906 176.732 175.800 0.043 0.000 1.261 74 F CA -0.809 57.222 58.000 0.051 0.000 1.233 74 F CB 0.473 39.523 39.000 0.084 0.000 1.008 74 F HN -0.261 nan 8.300 nan 0.000 0.507 75 K N 0.180 120.655 120.400 0.125 0.000 2.288 75 K HA -0.006 4.321 4.320 0.012 0.000 0.201 75 K C 0.756 177.401 176.600 0.076 0.000 1.048 75 K CA 0.966 57.304 56.287 0.085 0.000 0.956 75 K CB 0.235 32.759 32.500 0.040 0.000 0.746 75 K HN 0.153 nan 8.250 nan 0.000 0.461 76 E N 0.298 120.548 120.200 0.083 0.000 2.660 76 E HA 0.125 4.482 4.350 0.012 0.000 0.216 76 E C 0.002 176.647 176.600 0.075 0.000 0.986 76 E CA -0.207 56.232 56.400 0.064 0.000 1.037 76 E CB 0.356 30.083 29.700 0.045 0.000 1.041 76 E HN 0.234 nan 8.360 nan 0.000 0.480 77 I N 3.430 124.067 120.570 0.112 0.000 2.598 77 I HA 0.060 4.237 4.170 0.012 0.000 0.284 77 I C -2.292 173.853 176.117 0.048 0.000 1.140 77 I CA -1.684 59.674 61.300 0.097 0.000 1.420 77 I CB 0.847 38.925 38.000 0.129 0.000 1.387 77 I HN -0.246 nan 8.210 nan 0.000 0.553 78 P HA 0.239 nan 4.420 nan 0.000 0.268 78 P C -1.007 176.284 177.300 -0.014 0.000 1.204 78 P CA 0.264 63.367 63.100 0.005 0.000 0.768 78 P CB 0.481 32.178 31.700 -0.005 0.000 0.842 79 I N 3.986 124.548 120.570 -0.014 0.000 2.500 79 I HA 0.346 4.523 4.170 0.012 0.000 0.286 79 I C -0.305 175.797 176.117 -0.026 0.000 1.063 79 I CA -0.479 60.805 61.300 -0.027 0.000 1.062 79 I CB 1.333 39.321 38.000 -0.020 0.000 1.223 79 I HN 0.110 nan 8.210 nan 0.000 0.435 80 I N 6.354 126.897 120.570 -0.046 0.000 2.354 80 I HA 0.433 4.610 4.170 0.012 0.000 0.292 80 I C -0.184 175.888 176.117 -0.074 0.000 0.989 80 I CA -0.482 60.788 61.300 -0.050 0.000 1.188 80 I CB 1.746 39.705 38.000 -0.068 0.000 1.342 80 I HN 0.537 nan 8.210 nan 0.000 0.457 81 M N 7.711 127.250 119.600 -0.102 0.000 2.180 81 M HA 0.553 5.040 4.480 0.012 0.000 0.350 81 M C -1.341 174.796 176.300 -0.271 0.000 1.125 81 M CA -0.205 54.980 55.300 -0.193 0.000 1.031 81 M CB 0.947 33.393 32.600 -0.258 0.000 1.623 81 M HN 0.482 nan 8.290 nan 0.000 0.451 82 I N 4.315 124.796 120.570 -0.149 0.000 2.411 82 I HA 0.467 4.644 4.170 0.012 0.000 0.284 82 I C -0.444 175.661 176.117 -0.020 0.000 1.012 82 I CA -0.413 60.854 61.300 -0.055 0.000 1.119 82 I CB 1.877 39.913 38.000 0.059 0.000 1.261 82 I HN 0.675 nan 8.210 nan 0.000 0.448 83 T N 1.772 116.300 114.554 -0.043 0.000 2.840 83 T HA 0.192 4.549 4.350 0.012 0.000 0.317 83 T C 0.794 175.500 174.700 0.010 0.000 1.401 83 T CA -0.173 61.926 62.100 -0.003 0.000 1.028 83 T CB 1.586 70.481 68.868 0.045 0.000 1.317 83 T HN 0.709 nan 8.240 nan 0.000 0.495 84 T N -0.013 114.534 114.554 -0.012 0.000 3.085 84 T HA 0.126 4.483 4.350 0.012 0.000 0.263 84 T C 0.529 175.222 174.700 -0.012 0.000 1.127 84 T CA 0.381 62.462 62.100 -0.030 0.000 1.103 84 T CB -0.061 68.768 68.868 -0.064 0.000 0.921 84 T HN 0.501 nan 8.240 nan 0.000 0.510 85 E N 2.042 122.240 120.200 -0.004 0.000 1.774 85 E HA 0.227 4.584 4.350 0.012 0.000 0.265 85 E C 1.213 177.895 176.600 0.136 0.000 1.207 85 E CA -0.132 56.247 56.400 -0.036 0.000 1.054 85 E CB 0.176 29.747 29.700 -0.215 0.000 1.074 85 E HN 0.628 nan 8.360 nan 0.000 0.433 86 G N 2.010 110.856 108.800 0.076 0.000 2.777 86 G HA2 0.005 3.972 3.960 0.012 0.000 0.211 86 G HA3 0.005 3.972 3.960 0.012 0.000 0.211 86 G C 0.875 175.804 174.900 0.049 0.000 1.149 86 G CA 0.166 45.334 45.100 0.112 0.000 0.785 86 G HN 0.418 nan 8.290 nan 0.000 0.536 87 G N 0.296 109.100 108.800 0.006 0.000 2.406 87 G HA2 0.347 4.314 3.960 0.012 0.000 0.251 87 G HA3 0.347 4.314 3.960 0.012 0.000 0.251 87 G C 0.844 175.722 174.900 -0.037 0.000 1.271 87 G CA -0.468 44.620 45.100 -0.020 0.000 0.859 87 G HN -0.045 nan 8.290 nan 0.000 0.540 88 K N 2.117 122.491 120.400 -0.042 0.000 2.209 88 K HA -0.086 4.241 4.320 0.012 0.000 0.204 88 K C 2.723 179.291 176.600 -0.053 0.000 1.048 88 K CA 1.246 57.493 56.287 -0.066 0.000 0.940 88 K CB -0.546 31.926 32.500 -0.047 0.000 0.729 88 K HN 0.527 nan 8.250 nan 0.000 0.451 89 A N 1.158 123.963 122.820 -0.025 0.000 1.940 89 A HA -0.194 4.133 4.320 0.012 0.000 0.219 89 A C 1.988 179.594 177.584 0.038 0.000 1.176 89 A CA 1.766 53.803 52.037 -0.000 0.000 0.631 89 A CB -0.300 18.700 19.000 -0.000 0.000 0.814 89 A HN 0.262 nan 8.150 nan 0.000 0.446 90 E N -0.706 119.517 120.200 0.039 0.000 2.158 90 E HA -0.009 4.348 4.350 0.012 0.000 0.191 90 E C 1.966 178.699 176.600 0.222 0.000 0.982 90 E CA 0.836 57.341 56.400 0.175 0.000 0.823 90 E CB -0.310 29.387 29.700 -0.005 0.000 0.766 90 E HN 0.309 nan 8.360 nan 0.000 0.468 91 V N 0.840 120.694 119.914 -0.100 0.000 2.295 91 V HA -0.265 3.862 4.120 0.012 0.000 0.246 91 V C 2.120 178.111 176.094 -0.173 0.000 1.049 91 V CA 1.639 63.664 62.300 -0.459 0.000 1.024 91 V CB -0.390 31.089 31.823 -0.574 0.000 0.648 91 V HN 0.252 nan 8.190 nan 0.000 0.447 92 I N -0.285 120.239 120.570 -0.077 0.000 2.163 92 I HA -0.272 3.905 4.170 0.012 0.000 0.243 92 I C 2.574 178.700 176.117 0.015 0.000 1.085 92 I CA 1.968 63.251 61.300 -0.028 0.000 1.347 92 I CB -0.662 37.330 38.000 -0.014 0.000 1.044 92 I HN 0.304 nan 8.210 nan 0.000 0.408 93 T N 0.596 115.193 114.554 0.071 0.000 2.653 93 T HA -0.277 4.080 4.350 0.012 0.000 0.268 93 T C 1.948 176.670 174.700 0.037 0.000 1.035 93 T CA 1.809 63.971 62.100 0.103 0.000 1.154 93 T CB -0.354 68.666 68.868 0.255 0.000 0.862 93 T HN 0.529 nan 8.240 nan 0.000 0.441 94 A N 0.690 123.542 122.820 0.054 0.000 1.929 94 A HA 0.126 4.453 4.320 0.012 0.000 0.216 94 A C 2.287 179.877 177.584 0.010 0.000 1.176 94 A CA 0.921 52.952 52.037 -0.011 0.000 0.628 94 A CB -0.610 18.516 19.000 0.210 0.000 0.816 94 A HN 0.493 nan 8.150 nan 0.000 0.444 95 L N -0.806 120.430 121.223 0.022 0.000 2.093 95 L HA -0.143 4.204 4.340 0.012 0.000 0.208 95 L C 2.404 179.275 176.870 0.002 0.000 1.085 95 L CA 1.449 56.299 54.840 0.016 0.000 0.755 95 L CB -0.446 41.614 42.059 0.001 0.000 0.904 95 L HN 0.305 nan 8.230 nan 0.000 0.435 96 K N 0.234 120.631 120.400 -0.004 0.000 2.211 96 K HA -0.072 4.255 4.320 0.012 0.000 0.203 96 K C 2.095 178.685 176.600 -0.017 0.000 1.050 96 K CA 1.140 57.423 56.287 -0.006 0.000 0.945 96 K CB -0.109 32.390 32.500 -0.001 0.000 0.732 96 K HN 0.285 nan 8.250 nan 0.000 0.451 97 A N -0.027 122.773 122.820 -0.033 0.000 2.081 97 A HA 0.182 4.509 4.320 0.012 0.000 0.214 97 A C 1.454 179.013 177.584 -0.042 0.000 1.158 97 A CA 1.111 53.115 52.037 -0.055 0.000 0.724 97 A CB 0.133 19.067 19.000 -0.111 0.000 0.826 97 A HN 0.378 nan 8.150 nan 0.000 0.463 98 G N -1.923 106.862 108.800 -0.025 0.000 2.200 98 G HA2 -0.061 3.906 3.960 0.012 0.000 0.145 98 G HA3 -0.061 3.906 3.960 0.012 0.000 0.145 98 G C 0.031 174.931 174.900 0.000 0.000 1.021 98 G CA -0.105 44.991 45.100 -0.007 0.000 0.720 98 G HN 0.543 nan 8.290 nan 0.000 0.494 99 V N 1.548 121.463 119.914 0.002 0.000 2.740 99 V HA 0.194 4.321 4.120 0.012 0.000 0.303 99 V C 1.202 177.325 176.094 0.049 0.000 1.054 99 V CA 0.568 62.885 62.300 0.028 0.000 1.106 99 V CB 1.332 33.203 31.823 0.081 0.000 0.957 99 V HN 0.396 nan 8.190 nan 0.000 0.486 100 N N 2.637 121.364 118.700 0.044 0.000 2.407 100 N HA 0.125 4.872 4.740 0.012 0.000 0.182 100 N C 0.041 175.586 175.510 0.058 0.000 1.079 100 N CA 0.271 53.346 53.050 0.042 0.000 0.882 100 N CB 0.427 38.928 38.487 0.024 0.000 1.106 100 N HN 0.603 nan 8.380 nan 0.000 0.461 101 N N -0.081 118.662 118.700 0.070 0.000 2.336 101 N HA 0.161 4.908 4.740 0.012 0.000 0.290 101 N C -1.887 173.702 175.510 0.131 0.000 1.058 101 N CA -0.312 52.790 53.050 0.086 0.000 0.865 101 N CB 2.347 40.854 38.487 0.033 0.000 1.581 101 N HN 0.027 nan 8.380 nan 0.000 0.480 102 Y N 2.102 122.418 120.300 0.027 0.000 2.326 102 Y HA 0.543 5.098 4.550 0.009 0.000 0.331 102 Y C -0.685 175.250 175.900 0.058 0.000 0.962 102 Y CA -0.589 57.543 58.100 0.052 0.000 1.167 102 Y CB 0.935 39.434 38.460 0.065 0.000 1.148 102 Y HN 0.415 nan 8.280 nan 0.000 0.463 103 I N 6.349 126.930 120.570 0.018 0.000 2.433 103 I HA 0.399 4.576 4.170 0.012 0.000 0.292 103 I C -1.035 175.147 176.117 0.108 0.000 1.001 103 I CA -1.137 60.211 61.300 0.081 0.000 1.119 103 I CB 1.798 39.806 38.000 0.014 0.000 1.289 103 I HN 0.222 nan 8.210 nan 0.000 0.438 104 V N 6.493 126.537 119.914 0.217 0.000 2.370 104 V HA 0.289 4.416 4.120 0.012 0.000 0.279 104 V C 0.167 176.384 176.094 0.204 0.000 1.029 104 V CA -0.843 61.578 62.300 0.202 0.000 0.870 104 V CB 1.351 33.301 31.823 0.212 0.000 0.984 104 V HN 0.654 nan 8.190 nan 0.000 0.451 105 K N 5.796 126.225 120.400 0.047 0.000 2.202 105 K HA 0.434 4.761 4.320 0.012 0.000 0.264 105 K C -2.375 174.119 176.600 -0.176 0.000 1.010 105 K CA -1.176 54.938 56.287 -0.288 0.000 0.940 105 K CB 0.385 32.654 32.500 -0.385 0.000 0.983 105 K HN 0.443 nan 8.250 nan 0.000 0.475 106 P HA 0.379 nan 4.420 nan 0.000 0.280 106 P C -1.230 175.870 177.300 -0.332 0.000 1.272 106 P CA -0.623 62.194 63.100 -0.472 0.000 0.819 106 P CB 0.516 32.059 31.700 -0.261 0.000 1.122 107 F N -3.596 116.356 119.950 0.003 0.000 2.654 107 F HA 0.582 5.125 4.527 0.027 0.000 0.308 107 F C -0.021 175.781 175.800 0.003 0.000 1.108 107 F CA -1.278 56.724 58.000 0.004 0.000 0.957 107 F CB 0.036 39.038 39.000 0.004 0.000 1.309 107 F HN 0.306 nan 8.300 nan 0.000 0.446 108 T N -1.900 112.812 114.554 0.262 0.000 2.828 108 T HA 0.379 4.736 4.350 0.012 0.000 0.290 108 T C -2.164 172.646 174.700 0.182 0.000 1.019 108 T CA -1.467 60.734 62.100 0.168 0.000 1.031 108 T CB 1.231 70.156 68.868 0.094 0.000 1.001 108 T HN 0.463 nan 8.240 nan 0.000 0.531 109 P HA -0.042 nan 4.420 nan 0.000 0.222 109 P C 1.569 178.881 177.300 0.020 0.000 1.147 109 P CA 0.658 63.800 63.100 0.070 0.000 0.790 109 P CB 0.088 31.821 31.700 0.054 0.000 0.780 110 Q N -0.216 119.602 119.800 0.029 0.000 2.123 110 Q HA -0.068 4.279 4.340 0.012 0.000 0.199 110 Q C 1.839 177.837 176.000 -0.003 0.000 0.966 110 Q CA 1.463 57.273 55.803 0.011 0.000 0.845 110 Q CB -1.164 27.586 28.738 0.020 0.000 0.907 110 Q HN -0.005 nan 8.270 nan 0.000 0.439 111 V N 0.523 120.444 119.914 0.013 0.000 2.453 111 V HA -0.158 3.969 4.120 0.012 0.000 0.247 111 V C 2.127 178.164 176.094 -0.095 0.000 1.048 111 V CA 1.314 63.614 62.300 -0.000 0.000 1.049 111 V CB -0.561 31.302 31.823 0.067 0.000 0.672 111 V HN 0.386 nan 8.190 nan 0.000 0.457 112 L N 0.517 121.625 121.223 -0.190 0.000 2.083 112 L HA -0.150 4.197 4.340 0.012 0.000 0.209 112 L C 2.321 179.049 176.870 -0.237 0.000 1.083 112 L CA 2.033 56.613 54.840 -0.433 0.000 0.752 112 L CB -0.808 40.885 42.059 -0.610 0.000 0.899 112 L HN 0.249 nan 8.230 nan 0.000 0.433 113 K N -0.635 119.689 120.400 -0.127 0.000 2.103 113 K HA -0.157 4.170 4.320 0.012 0.000 0.204 113 K C 1.881 178.449 176.600 -0.053 0.000 1.052 113 K CA 1.439 57.684 56.287 -0.071 0.000 0.945 113 K CB 0.010 32.490 32.500 -0.033 0.000 0.722 113 K HN 0.480 nan 8.250 nan 0.000 0.443 114 E N 0.521 120.691 120.200 -0.050 0.000 2.028 114 E HA -0.170 4.187 4.350 0.012 0.000 0.191 114 E C 1.956 178.532 176.600 -0.041 0.000 0.988 114 E CA 1.346 57.727 56.400 -0.032 0.000 0.799 114 E CB 0.077 29.766 29.700 -0.019 0.000 0.755 114 E HN 0.228 nan 8.360 nan 0.000 0.447 115 K N 0.448 120.805 120.400 -0.071 0.000 2.148 115 K HA -0.065 4.262 4.320 0.012 0.000 0.204 115 K C 2.113 178.666 176.600 -0.078 0.000 1.050 115 K CA 0.733 56.977 56.287 -0.071 0.000 0.942 115 K CB 0.045 32.484 32.500 -0.100 0.000 0.724 115 K HN 0.120 nan 8.250 nan 0.000 0.446 116 L N 0.302 121.463 121.223 -0.102 0.000 2.162 116 L HA -0.083 4.264 4.340 0.012 0.000 0.205 116 L C 2.456 179.301 176.870 -0.043 0.000 1.086 116 L CA 0.801 55.585 54.840 -0.094 0.000 0.778 116 L CB -0.141 41.843 42.059 -0.125 0.000 0.928 116 L HN 0.221 nan 8.230 nan 0.000 0.446 117 E N 0.165 120.352 120.200 -0.020 0.000 2.204 117 E HA -0.175 4.182 4.350 0.012 0.000 0.195 117 E C 2.050 178.658 176.600 0.013 0.000 0.990 117 E CA 1.010 57.419 56.400 0.015 0.000 0.821 117 E CB 0.180 29.887 29.700 0.013 0.000 0.750 117 E HN 0.218 nan 8.360 nan 0.000 0.477 118 V N -0.021 119.891 119.914 -0.003 0.000 2.427 118 V HA -0.191 3.936 4.120 0.012 0.000 0.248 118 V C 2.163 178.259 176.094 0.004 0.000 1.051 118 V CA 1.373 63.674 62.300 0.002 0.000 1.048 118 V CB 0.090 31.912 31.823 -0.002 0.000 0.666 118 V HN 0.244 nan 8.190 nan 0.000 0.456 119 V N -1.002 118.907 119.914 -0.009 0.000 2.500 119 V HA 0.025 4.152 4.120 0.012 0.000 0.243 119 V C 1.882 177.973 176.094 -0.004 0.000 1.039 119 V CA 1.381 63.674 62.300 -0.012 0.000 1.053 119 V CB -0.043 31.759 31.823 -0.034 0.000 0.695 119 V HN 0.398 nan 8.190 nan 0.000 0.463 120 L N -0.985 120.238 121.223 -0.000 0.000 2.575 120 L HA 0.494 4.841 4.340 0.012 0.000 0.228 120 L C 1.472 178.437 176.870 0.159 0.000 1.075 120 L CA 0.645 55.507 54.840 0.036 0.000 0.867 120 L CB -0.155 41.833 42.059 -0.119 0.000 1.097 120 L HN 0.492 nan 8.230 nan 0.000 0.485 121 G N 1.108 109.973 108.800 0.109 0.000 2.598 121 G HA2 -0.333 3.634 3.960 0.012 0.000 0.269 121 G HA3 -0.333 3.634 3.960 0.012 0.000 0.269 121 G C 0.159 175.154 174.900 0.158 0.000 1.289 121 G CA 0.149 45.310 45.100 0.102 0.000 0.926 121 G HN 0.356 nan 8.290 nan 0.000 0.567 122 T N -2.115 112.477 114.554 0.064 0.000 2.936 122 T HA 0.658 5.015 4.350 0.012 0.000 0.282 122 T C 0.068 174.663 174.700 -0.174 0.000 1.003 122 T CA 0.297 62.382 62.100 -0.025 0.000 1.005 122 T CB 2.188 71.031 68.868 -0.041 0.000 1.097 122 T HN 1.273 nan 8.240 nan 0.000 0.532 123 N N 0.000 118.462 118.700 -0.397 0.000 1.763 123 N HA 0.000 4.747 4.740 0.012 0.000 0.220 123 N CA 0.000 52.738 53.050 -0.520 0.000 0.885 123 N CB 0.000 37.722 38.487 -1.275 0.000 1.341 123 N HN 0.000 nan 8.380 nan 0.000 0.667