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 3h1g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLLVVDDSS TMRRIIKNTL SRLGYEDVLE AEHGVEAWEK LDANADTKVL DATA SEQUENCE ITDWNMPEMN GLDLVKKVRS DSRFKEIPII MITAEGGKAE 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 0.000 176.374 176.300 0.123 0.000 1.140 1 M CA 0.000 55.381 55.300 0.134 0.000 0.988 1 M CB 0.000 32.767 32.600 0.278 0.000 1.302 2 K N 2.224 122.663 120.400 0.066 0.000 2.349 2 K HA 0.651 4.976 4.320 0.009 0.000 0.289 2 K C -0.301 176.307 176.600 0.013 0.000 1.064 2 K CA 0.033 56.343 56.287 0.038 0.000 0.947 2 K CB 1.119 33.631 32.500 0.021 0.000 1.007 2 K HN 0.491 nan 8.250 nan 0.000 0.478 3 L N 3.805 125.028 121.223 -0.000 0.000 2.331 3 L HA 0.507 4.852 4.340 0.009 0.000 0.275 3 L C -0.694 176.145 176.870 -0.052 0.000 1.022 3 L CA -1.375 53.438 54.840 -0.045 0.000 0.812 3 L CB 1.070 43.082 42.059 -0.080 0.000 1.257 3 L HN 0.405 nan 8.230 nan 0.000 0.435 4 L N 2.942 124.122 121.223 -0.072 0.000 2.356 4 L HA 0.596 4.941 4.340 0.009 0.000 0.277 4 L C -0.836 175.992 176.870 -0.071 0.000 0.996 4 L CA -0.305 54.493 54.840 -0.071 0.000 0.822 4 L CB 1.893 43.897 42.059 -0.092 0.000 1.256 4 L HN 0.259 nan 8.230 nan 0.000 0.413 5 V N 5.885 125.764 119.914 -0.058 0.000 2.409 5 V HA 0.568 4.693 4.120 0.009 0.000 0.291 5 V C -0.602 175.465 176.094 -0.045 0.000 1.020 5 V CA -0.615 61.654 62.300 -0.052 0.000 0.848 5 V CB 1.834 33.631 31.823 -0.044 0.000 0.990 5 V HN 0.521 nan 8.190 nan 0.000 0.430 6 V N 4.170 124.059 119.914 -0.041 0.000 2.407 6 V HA 0.651 4.777 4.120 0.009 0.000 0.291 6 V C -0.674 175.402 176.094 -0.029 0.000 1.018 6 V CA -0.353 61.925 62.300 -0.036 0.000 0.842 6 V CB 1.618 33.426 31.823 -0.025 0.000 0.996 6 V HN 0.918 nan 8.190 nan 0.000 0.426 7 D N 2.944 123.317 120.400 -0.044 0.000 2.836 7 D HA 0.151 4.796 4.640 0.009 0.000 0.215 7 D C -0.291 175.963 176.300 -0.078 0.000 1.255 7 D CA -0.280 53.699 54.000 -0.034 0.000 0.822 7 D CB 2.721 43.514 40.800 -0.011 0.000 1.656 7 D HN 0.643 nan 8.370 nan 0.000 0.511 8 D N 0.847 121.206 120.400 -0.068 0.000 2.349 8 D HA -0.043 4.602 4.640 0.009 0.000 0.224 8 D C 0.440 176.705 176.300 -0.059 0.000 1.029 8 D CA -0.010 53.923 54.000 -0.111 0.000 0.879 8 D CB 0.158 40.931 40.800 -0.044 0.000 0.906 8 D HN 0.075 nan 8.370 nan 0.000 0.528 9 S N 0.125 115.803 115.700 -0.036 0.000 2.452 9 S HA 0.283 4.759 4.470 0.009 0.000 0.284 9 S C 1.380 175.964 174.600 -0.027 0.000 1.171 9 S CA -0.123 58.062 58.200 -0.026 0.000 1.064 9 S CB 1.134 64.321 63.200 -0.021 0.000 0.967 9 S HN 0.219 nan 8.310 nan 0.000 0.484 10 S N 3.685 119.371 115.700 -0.024 0.000 2.383 10 S HA -0.146 4.330 4.470 0.009 0.000 0.227 10 S C 1.994 176.588 174.600 -0.010 0.000 1.026 10 S CA 1.551 59.739 58.200 -0.020 0.000 0.981 10 S CB -1.393 61.798 63.200 -0.016 0.000 0.818 10 S HN 0.934 nan 8.310 nan 0.000 0.472 11 T N -0.419 114.131 114.554 -0.008 0.000 2.777 11 T HA -0.035 4.321 4.350 0.009 0.000 0.266 11 T C 1.757 176.463 174.700 0.009 0.000 1.040 11 T CA 1.349 63.448 62.100 -0.001 0.000 1.141 11 T CB -0.598 68.266 68.868 -0.007 0.000 0.868 11 T HN 0.284 nan 8.240 nan 0.000 0.444 12 M N 1.664 121.267 119.600 0.005 0.000 2.117 12 M HA 0.076 4.561 4.480 0.009 0.000 0.262 12 M C 2.353 178.677 176.300 0.040 0.000 1.065 12 M CA 1.349 56.668 55.300 0.032 0.000 1.114 12 M CB -0.639 31.973 32.600 0.020 0.000 1.361 12 M HN 0.154 nan 8.290 nan 0.000 0.408 13 R N -0.887 119.621 120.500 0.013 0.000 2.091 13 R HA -0.180 4.165 4.340 0.009 0.000 0.238 13 R C 2.497 178.803 176.300 0.011 0.000 1.136 13 R CA 1.830 57.933 56.100 0.004 0.000 0.959 13 R CB -0.584 29.707 30.300 -0.015 0.000 0.856 13 R HN 0.473 nan 8.270 nan 0.000 0.437 14 R N 1.083 121.591 120.500 0.013 0.000 2.073 14 R HA -0.118 4.228 4.340 0.009 0.000 0.234 14 R C 2.231 178.547 176.300 0.027 0.000 1.134 14 R CA 1.484 57.594 56.100 0.016 0.000 0.952 14 R CB -0.247 30.061 30.300 0.013 0.000 0.850 14 R HN 0.174 nan 8.270 nan 0.000 0.433 15 I N 0.628 121.225 120.570 0.045 0.000 2.179 15 I HA -0.312 3.864 4.170 0.009 0.000 0.242 15 I C 2.323 178.475 176.117 0.058 0.000 1.088 15 I CA 1.370 62.712 61.300 0.069 0.000 1.357 15 I CB -0.231 37.843 38.000 0.123 0.000 1.051 15 I HN 0.239 nan 8.210 nan 0.000 0.409 16 I N 0.628 121.231 120.570 0.054 0.000 2.202 16 I HA -0.302 3.873 4.170 0.009 0.000 0.242 16 I C 2.645 178.761 176.117 -0.001 0.000 1.091 16 I CA 1.421 62.730 61.300 0.015 0.000 1.368 16 I CB -0.352 37.654 38.000 0.009 0.000 1.058 16 I HN 0.179 nan 8.210 nan 0.000 0.410 17 K N 1.164 121.568 120.400 0.006 0.000 2.057 17 K HA -0.246 4.079 4.320 0.009 0.000 0.206 17 K C 1.940 178.549 176.600 0.015 0.000 1.050 17 K CA 1.973 58.263 56.287 0.006 0.000 0.935 17 K CB -0.136 32.367 32.500 0.005 0.000 0.715 17 K HN 0.165 nan 8.250 nan 0.000 0.439 18 N N -0.374 118.337 118.700 0.017 0.000 2.120 18 N HA -0.125 4.621 4.740 0.009 0.000 0.188 18 N C 1.314 176.836 175.510 0.020 0.000 1.024 18 N CA 2.124 55.186 53.050 0.020 0.000 0.852 18 N CB -0.153 38.347 38.487 0.021 0.000 1.003 18 N HN 0.133 nan 8.380 nan 0.000 0.424 19 T N 0.559 115.121 114.554 0.014 0.000 2.746 19 T HA -0.047 4.308 4.350 0.009 0.000 0.267 19 T C 1.841 176.552 174.700 0.019 0.000 1.039 19 T CA 1.013 63.115 62.100 0.004 0.000 1.142 19 T CB -0.295 68.556 68.868 -0.028 0.000 0.866 19 T HN 0.170 nan 8.240 nan 0.000 0.444 20 L N 0.894 122.129 121.223 0.020 0.000 2.083 20 L HA -0.111 4.234 4.340 0.009 0.000 0.209 20 L C 2.876 179.822 176.870 0.127 0.000 1.083 20 L CA 1.088 55.969 54.840 0.069 0.000 0.752 20 L CB -0.607 41.466 42.059 0.023 0.000 0.899 20 L HN 0.282 nan 8.230 nan 0.000 0.433 21 S N 0.011 115.754 115.700 0.073 0.000 2.368 21 S HA -0.199 4.277 4.470 0.009 0.000 0.225 21 S C 2.135 176.761 174.600 0.042 0.000 1.030 21 S CA 1.251 59.484 58.200 0.056 0.000 0.999 21 S CB -0.115 63.105 63.200 0.033 0.000 0.844 21 S HN 0.327 nan 8.310 nan 0.000 0.459 22 R N 0.200 120.722 120.500 0.037 0.000 2.127 22 R HA 0.009 4.354 4.340 0.009 0.000 0.238 22 R C 1.866 178.185 176.300 0.032 0.000 1.134 22 R CA 1.400 57.515 56.100 0.026 0.000 0.975 22 R CB -0.378 29.935 30.300 0.021 0.000 0.865 22 R HN 0.438 nan 8.270 nan 0.000 0.447 23 L N -0.649 120.614 121.223 0.067 0.000 2.592 23 L HA 0.199 4.544 4.340 0.009 0.000 0.227 23 L C 0.995 177.877 176.870 0.020 0.000 1.127 23 L CA 0.299 55.191 54.840 0.087 0.000 0.884 23 L CB 0.382 42.560 42.059 0.200 0.000 1.065 23 L HN 0.450 nan 8.230 nan 0.000 0.457 24 G N -0.782 108.016 108.800 -0.004 0.000 2.132 24 G HA2 -0.319 3.646 3.960 0.009 0.000 0.234 24 G HA3 -0.319 3.646 3.960 0.009 0.000 0.234 24 G C -0.144 174.651 174.900 -0.175 0.000 0.989 24 G CA -0.471 44.568 45.100 -0.101 0.000 0.676 24 G HN 0.316 nan 8.290 nan 0.000 0.522 25 Y N 1.015 121.306 120.300 -0.014 0.000 2.518 25 Y HA 0.461 5.004 4.550 -0.011 0.000 0.344 25 Y C 1.240 177.132 175.900 -0.014 0.000 0.982 25 Y CA -0.545 57.546 58.100 -0.015 0.000 1.234 25 Y CB 0.973 39.422 38.460 -0.018 0.000 1.114 25 Y HN 0.126 nan 8.280 nan 0.000 0.515 26 E N 0.689 120.945 120.200 0.094 0.000 2.489 26 E HA -0.016 4.339 4.350 0.009 0.000 0.204 26 E C -0.278 176.352 176.600 0.050 0.000 1.006 26 E CA 0.291 56.723 56.400 0.053 0.000 0.936 26 E CB 0.532 30.242 29.700 0.017 0.000 1.002 26 E HN 0.524 nan 8.360 nan 0.000 0.488 27 D N 1.327 121.769 120.400 0.069 0.000 2.518 27 D HA 0.193 4.838 4.640 0.009 0.000 0.230 27 D C -1.091 175.235 176.300 0.043 0.000 1.138 27 D CA -0.338 53.690 54.000 0.047 0.000 0.964 27 D CB 0.363 41.191 40.800 0.046 0.000 1.011 27 D HN -0.273 nan 8.370 nan 0.000 0.517 28 V N 3.890 123.819 119.914 0.025 0.000 2.531 28 V HA 0.381 4.506 4.120 0.009 0.000 0.301 28 V C -0.247 175.844 176.094 -0.006 0.000 1.034 28 V CA -0.929 61.375 62.300 0.007 0.000 0.865 28 V CB 1.969 33.797 31.823 0.008 0.000 0.995 28 V HN 0.307 nan 8.190 nan 0.000 0.424 29 L N 4.389 125.601 121.223 -0.018 0.000 2.331 29 L HA 0.682 5.027 4.340 0.009 0.000 0.275 29 L C -0.057 176.795 176.870 -0.031 0.000 1.022 29 L CA 0.247 55.073 54.840 -0.024 0.000 0.812 29 L CB 1.728 43.768 42.059 -0.032 0.000 1.257 29 L HN 0.723 nan 8.230 nan 0.000 0.435 30 E N 2.347 122.529 120.200 -0.029 0.000 2.263 30 E HA 0.842 5.197 4.350 0.009 0.000 0.264 30 E C -1.373 175.204 176.600 -0.038 0.000 0.923 30 E CA -1.128 55.252 56.400 -0.034 0.000 0.802 30 E CB 2.023 31.704 29.700 -0.030 0.000 1.228 30 E HN 0.733 nan 8.360 nan 0.000 0.417 31 A N 1.071 123.864 122.820 -0.045 0.000 2.549 31 A HA 0.340 4.665 4.320 0.009 0.000 0.297 31 A C -0.125 177.403 177.584 -0.093 0.000 1.061 31 A CA -0.553 51.455 52.037 -0.049 0.000 0.690 31 A CB 1.380 20.365 19.000 -0.026 0.000 1.287 31 A HN 0.701 nan 8.150 nan 0.000 0.402 32 E N -0.177 119.926 120.200 -0.161 0.000 2.216 32 E HA 0.084 4.439 4.350 0.009 0.000 0.192 32 E C -0.316 175.956 176.600 -0.548 0.000 0.973 32 E CA 0.788 56.954 56.400 -0.390 0.000 0.851 32 E CB 0.164 29.499 29.700 -0.609 0.000 0.804 32 E HN 0.803 nan 8.360 nan 0.000 0.477 33 H N -2.490 116.594 119.070 0.023 0.000 2.949 33 H HA 0.317 4.879 4.556 0.010 0.000 0.356 33 H C 0.870 176.222 175.328 0.039 0.000 1.212 33 H CA -0.469 55.598 56.048 0.032 0.000 1.136 33 H CB 1.557 31.338 29.762 0.032 0.000 1.869 33 H HN 0.020 nan 8.280 nan 0.000 0.556 34 G N -0.002 108.907 108.800 0.180 0.000 2.418 34 G HA2 -0.215 3.751 3.960 0.009 0.000 0.217 34 G HA3 -0.215 3.751 3.960 0.009 0.000 0.217 34 G C 1.355 176.349 174.900 0.156 0.000 1.158 34 G CA 1.179 46.355 45.100 0.126 0.000 0.771 34 G HN 0.361 nan 8.290 nan 0.000 0.545 35 V N 0.806 120.810 119.914 0.149 0.000 2.287 35 V HA -0.235 3.890 4.120 0.009 0.000 0.248 35 V C 2.612 178.808 176.094 0.170 0.000 1.053 35 V CA 2.407 64.803 62.300 0.159 0.000 1.027 35 V CB -0.425 31.462 31.823 0.106 0.000 0.646 35 V HN 0.616 nan 8.190 nan 0.000 0.447 36 E N 0.094 120.378 120.200 0.139 0.000 2.072 36 E HA -0.195 4.160 4.350 0.009 0.000 0.191 36 E C 2.242 178.877 176.600 0.057 0.000 0.985 36 E CA 1.233 57.688 56.400 0.092 0.000 0.801 36 E CB -0.201 29.554 29.700 0.092 0.000 0.750 36 E HN 0.554 nan 8.360 nan 0.000 0.452 37 A N 2.077 124.939 122.820 0.071 0.000 1.877 37 A HA -0.206 4.119 4.320 0.009 0.000 0.216 37 A C 2.072 179.670 177.584 0.023 0.000 1.186 37 A CA 1.352 53.407 52.037 0.030 0.000 0.620 37 A CB -1.411 17.613 19.000 0.039 0.000 0.822 37 A HN 0.750 nan 8.150 nan 0.000 0.443 38 W N 0.839 122.118 121.300 -0.036 0.000 2.355 38 W HA -0.170 4.494 4.660 0.007 0.000 0.309 38 W C 1.978 178.490 176.519 -0.012 0.000 1.206 38 W CA 2.087 59.410 57.345 -0.036 0.000 1.284 38 W CB -0.166 29.287 29.460 -0.013 0.000 1.145 38 W HN 0.505 nan 8.180 nan 0.000 0.502 39 E N 1.197 121.311 120.200 -0.142 0.000 2.058 39 E HA -0.256 4.099 4.350 0.009 0.000 0.194 39 E C 1.993 178.440 176.600 -0.255 0.000 0.997 39 E CA 1.858 58.142 56.400 -0.193 0.000 0.801 39 E CB -0.352 29.335 29.700 -0.022 0.000 0.746 39 E HN 0.332 nan 8.360 nan 0.000 0.450 40 K N 0.015 120.304 120.400 -0.185 0.000 2.057 40 K HA -0.081 4.244 4.320 0.009 0.000 0.207 40 K C 2.469 178.928 176.600 -0.235 0.000 1.049 40 K CA 1.131 57.320 56.287 -0.162 0.000 0.931 40 K CB -0.138 32.298 32.500 -0.105 0.000 0.714 40 K HN 0.136 nan 8.250 nan 0.000 0.440 41 L N 0.658 121.660 121.223 -0.368 0.000 2.017 41 L HA -0.220 4.125 4.340 0.009 0.000 0.208 41 L C 2.248 178.886 176.870 -0.386 0.000 1.073 41 L CA 1.472 56.030 54.840 -0.470 0.000 0.745 41 L CB -0.399 41.203 42.059 -0.761 0.000 0.894 41 L HN 0.237 nan 8.230 nan 0.000 0.432 42 D N -0.095 119.895 120.400 -0.684 0.000 2.178 42 D HA -0.178 4.468 4.640 0.009 0.000 0.201 42 D C 1.945 178.137 176.300 -0.182 0.000 0.980 42 D CA 1.231 54.944 54.000 -0.478 0.000 0.842 42 D CB 0.182 40.568 40.800 -0.690 0.000 0.948 42 D HN 0.269 nan 8.370 nan 0.000 0.472 43 A N -0.811 121.902 122.820 -0.179 0.000 2.178 43 A HA 0.172 4.497 4.320 0.009 0.000 0.211 43 A C 0.260 177.810 177.584 -0.057 0.000 1.157 43 A CA 0.064 52.046 52.037 -0.092 0.000 0.780 43 A CB 0.014 18.963 19.000 -0.085 0.000 0.828 43 A HN 0.271 nan 8.150 nan 0.000 0.476 44 N N -0.657 118.010 118.700 -0.055 0.000 2.752 44 N HA 0.439 5.184 4.740 0.009 0.000 0.260 44 N C 0.208 175.745 175.510 0.046 0.000 1.562 44 N CA 0.392 53.431 53.050 -0.017 0.000 0.788 44 N CB 1.345 39.809 38.487 -0.038 0.000 1.192 44 N HN 0.163 nan 8.380 nan 0.000 0.503 45 A N 0.350 123.231 122.820 0.102 0.000 2.239 45 A HA -0.119 4.206 4.320 0.009 0.000 0.209 45 A C 1.400 179.096 177.584 0.188 0.000 1.171 45 A CA 0.739 52.926 52.037 0.250 0.000 0.768 45 A CB -0.166 18.866 19.000 0.052 0.000 0.790 45 A HN 0.541 nan 8.150 nan 0.000 0.478 46 D N -0.676 119.778 120.400 0.090 0.000 2.363 46 D HA -0.035 4.610 4.640 0.009 0.000 0.220 46 D C 0.251 176.590 176.300 0.064 0.000 0.994 46 D CA 0.465 54.504 54.000 0.063 0.000 0.890 46 D CB -1.150 39.668 40.800 0.030 0.000 0.906 46 D HN 0.157 nan 8.370 nan 0.000 0.530 47 T N 1.365 115.956 114.554 0.062 0.000 2.933 47 T HA -0.012 4.343 4.350 0.009 0.000 0.306 47 T C 1.214 175.937 174.700 0.039 0.000 1.045 47 T CA 0.077 62.188 62.100 0.018 0.000 1.143 47 T CB 1.454 70.289 68.868 -0.055 0.000 1.003 47 T HN 0.011 nan 8.240 nan 0.000 0.540 48 K N 1.570 121.982 120.400 0.020 0.000 2.244 48 K HA 0.233 4.558 4.320 0.009 0.000 0.200 48 K C 0.251 176.854 176.600 0.005 0.000 1.052 48 K CA 0.528 56.834 56.287 0.031 0.000 0.980 48 K CB 0.659 33.184 32.500 0.042 0.000 0.838 48 K HN 0.394 nan 8.250 nan 0.000 0.481 49 V N 2.101 121.996 119.914 -0.032 0.000 2.733 49 V HA 0.250 4.375 4.120 0.009 0.000 0.306 49 V C -1.256 174.786 176.094 -0.086 0.000 1.084 49 V CA -1.142 61.122 62.300 -0.061 0.000 0.905 49 V CB 2.237 34.003 31.823 -0.095 0.000 1.010 49 V HN 0.013 nan 8.190 nan 0.000 0.424 50 L N 6.244 127.413 121.223 -0.090 0.000 2.282 50 L HA 0.676 5.021 4.340 0.009 0.000 0.288 50 L C -0.632 176.184 176.870 -0.090 0.000 1.033 50 L CA 0.248 55.029 54.840 -0.100 0.000 0.807 50 L CB 0.931 42.925 42.059 -0.109 0.000 1.209 50 L HN 0.557 nan 8.230 nan 0.000 0.423 51 I N 4.681 125.197 120.570 -0.089 0.000 2.389 51 I HA 0.447 4.622 4.170 0.009 0.000 0.288 51 I C -0.155 175.922 176.117 -0.067 0.000 0.999 51 I CA -0.330 60.920 61.300 -0.084 0.000 1.129 51 I CB 1.807 39.751 38.000 -0.093 0.000 1.288 51 I HN 0.610 nan 8.210 nan 0.000 0.444 52 T N 3.661 118.176 114.554 -0.065 0.000 2.900 52 T HA 0.352 4.707 4.350 0.009 0.000 0.303 52 T C -0.924 173.754 174.700 -0.036 0.000 1.142 52 T CA -0.680 61.391 62.100 -0.048 0.000 1.007 52 T CB 1.585 70.421 68.868 -0.054 0.000 1.156 52 T HN 0.706 nan 8.240 nan 0.000 0.490 53 D N 1.500 121.902 120.400 0.002 0.000 2.478 53 D HA 0.211 4.856 4.640 0.009 0.000 0.274 53 D C 0.607 176.973 176.300 0.111 0.000 1.234 53 D CA -0.570 53.459 54.000 0.048 0.000 1.069 53 D CB 0.335 41.172 40.800 0.061 0.000 1.113 53 D HN 0.527 nan 8.370 nan 0.000 0.571 54 W N -0.047 121.235 121.300 -0.029 0.000 3.434 54 W HA 0.227 4.891 4.660 0.006 0.000 0.238 54 W C -0.281 176.245 176.519 0.012 0.000 0.910 54 W CA 0.042 57.386 57.345 -0.003 0.000 2.222 54 W CB -0.666 28.800 29.460 0.011 0.000 1.131 54 W HN 0.178 nan 8.180 nan 0.000 0.636 55 N N 2.682 121.583 118.700 0.335 0.000 2.452 55 N HA 0.181 4.926 4.740 0.009 0.000 0.266 55 N C -0.115 175.483 175.510 0.147 0.000 1.175 55 N CA 0.994 54.152 53.050 0.180 0.000 0.945 55 N CB 0.193 38.700 38.487 0.035 0.000 1.063 55 N HN 0.202 nan 8.380 nan 0.000 0.472 56 M N -0.687 119.005 119.600 0.153 0.000 2.569 56 M HA 0.427 4.912 4.480 0.009 0.000 0.287 56 M C -3.254 173.136 176.300 0.150 0.000 1.130 56 M CA -1.579 53.816 55.300 0.158 0.000 0.885 56 M CB 1.870 34.575 32.600 0.175 0.000 1.759 56 M HN 0.007 nan 8.290 nan 0.000 0.515 57 P HA 0.234 nan 4.420 nan 0.000 0.274 57 P C -0.886 176.407 177.300 -0.011 0.000 1.260 57 P CA 0.416 63.534 63.100 0.029 0.000 0.793 57 P CB 0.272 31.941 31.700 -0.052 0.000 1.048 58 E N -0.721 119.434 120.200 -0.075 0.000 2.271 58 E HA -0.241 4.114 4.350 0.009 0.000 0.223 58 E C -0.302 176.318 176.600 0.034 0.000 1.223 58 E CA 0.337 56.697 56.400 -0.067 0.000 0.704 58 E CB -1.590 27.982 29.700 -0.212 0.000 1.194 58 E HN 0.592 nan 8.360 nan 0.000 0.375 59 M N 0.238 119.859 119.600 0.035 0.000 4.046 59 M HA -0.171 4.314 4.480 0.009 0.000 0.157 59 M C -0.301 176.041 176.300 0.070 0.000 1.532 59 M CA 0.895 56.220 55.300 0.042 0.000 1.097 59 M CB -0.063 32.554 32.600 0.028 0.000 1.346 59 M HN 0.419 nan 8.290 nan 0.000 0.191 60 N N 3.971 122.716 118.700 0.074 0.000 2.381 60 N HA 0.598 5.343 4.740 0.009 0.000 0.254 60 N C 1.051 176.580 175.510 0.032 0.000 1.264 60 N CA 0.072 53.191 53.050 0.115 0.000 0.942 60 N CB 0.591 39.208 38.487 0.217 0.000 1.190 60 N HN 0.606 nan 8.380 nan 0.000 0.495 61 G N -0.539 108.269 108.800 0.013 0.000 2.422 61 G HA2 -0.210 3.755 3.960 0.009 0.000 0.218 61 G HA3 -0.210 3.755 3.960 0.009 0.000 0.218 61 G C 1.131 175.843 174.900 -0.313 0.000 1.140 61 G CA 0.639 45.666 45.100 -0.122 0.000 0.775 61 G HN 0.525 nan 8.290 nan 0.000 0.545 62 L N 0.832 121.717 121.223 -0.563 0.000 2.017 62 L HA -0.017 4.328 4.340 0.009 0.000 0.208 62 L C 2.129 178.845 176.870 -0.257 0.000 1.073 62 L CA 2.122 56.620 54.840 -0.570 0.000 0.745 62 L CB -0.364 41.289 42.059 -0.677 0.000 0.894 62 L HN 0.053 nan 8.230 nan 0.000 0.432 63 D N -0.721 119.588 120.400 -0.152 0.000 2.144 63 D HA -0.177 4.469 4.640 0.009 0.000 0.199 63 D C 2.131 178.357 176.300 -0.123 0.000 0.984 63 D CA 1.365 55.300 54.000 -0.107 0.000 0.834 63 D CB -0.245 40.517 40.800 -0.063 0.000 0.955 63 D HN 0.317 nan 8.370 nan 0.000 0.465 64 L N 0.574 121.737 121.223 -0.101 0.000 2.017 64 L HA -0.146 4.199 4.340 0.009 0.000 0.208 64 L C 2.167 178.992 176.870 -0.075 0.000 1.073 64 L CA 1.394 56.194 54.840 -0.067 0.000 0.745 64 L CB -0.538 41.511 42.059 -0.016 0.000 0.894 64 L HN -0.121 nan 8.230 nan 0.000 0.432 65 V N -0.122 119.727 119.914 -0.109 0.000 2.295 65 V HA -0.320 3.805 4.120 0.009 0.000 0.246 65 V C 2.624 178.672 176.094 -0.077 0.000 1.049 65 V CA 2.190 64.434 62.300 -0.094 0.000 1.024 65 V CB -0.694 31.048 31.823 -0.136 0.000 0.648 65 V HN 0.476 nan 8.190 nan 0.000 0.447 66 K N -0.028 120.310 120.400 -0.104 0.000 2.063 66 K HA -0.251 4.074 4.320 0.009 0.000 0.208 66 K C 2.291 178.833 176.600 -0.097 0.000 1.048 66 K CA 1.781 58.015 56.287 -0.089 0.000 0.928 66 K CB -0.228 32.215 32.500 -0.095 0.000 0.713 66 K HN 0.368 nan 8.250 nan 0.000 0.442 67 K N 0.988 121.292 120.400 -0.160 0.000 2.057 67 K HA -0.115 4.211 4.320 0.009 0.000 0.206 67 K C 1.986 178.479 176.600 -0.178 0.000 1.050 67 K CA 1.025 57.139 56.287 -0.288 0.000 0.935 67 K CB 0.061 32.247 32.500 -0.523 0.000 0.715 67 K HN -0.082 nan 8.250 nan 0.000 0.439 68 V N 1.884 121.797 119.914 -0.001 0.000 2.255 68 V HA -0.269 3.856 4.120 0.009 0.000 0.247 68 V C 2.427 178.657 176.094 0.227 0.000 1.051 68 V CA 1.780 64.224 62.300 0.240 0.000 1.018 68 V CB -0.530 31.366 31.823 0.122 0.000 0.641 68 V HN 0.349 nan 8.190 nan 0.000 0.445 69 R N 0.091 120.652 120.500 0.101 0.000 2.241 69 R HA -0.042 4.303 4.340 0.009 0.000 0.224 69 R C 2.227 178.572 176.300 0.075 0.000 1.101 69 R CA 1.211 57.364 56.100 0.088 0.000 0.995 69 R CB -0.628 29.693 30.300 0.035 0.000 0.870 69 R HN 0.516 nan 8.270 nan 0.000 0.463 70 S N 0.245 115.978 115.700 0.054 0.000 2.558 70 S HA -0.009 4.466 4.470 0.009 0.000 0.217 70 S C 0.487 175.126 174.600 0.065 0.000 0.975 70 S CA -0.181 58.037 58.200 0.030 0.000 0.912 70 S CB 0.232 63.419 63.200 -0.021 0.000 0.776 70 S HN 0.230 nan 8.310 nan 0.000 0.526 71 D N 1.697 122.189 120.400 0.152 0.000 2.264 71 D HA 0.132 4.777 4.640 0.009 0.000 0.250 71 D C 1.123 177.468 176.300 0.074 0.000 1.113 71 D CA 0.007 54.119 54.000 0.187 0.000 0.871 71 D CB 1.531 42.620 40.800 0.482 0.000 1.167 71 D HN 0.203 nan 8.370 nan 0.000 0.447 72 S N 3.999 119.701 115.700 0.003 0.000 2.440 72 S HA -0.193 4.282 4.470 0.009 0.000 0.238 72 S C 1.507 176.027 174.600 -0.134 0.000 1.010 72 S CA 0.796 58.969 58.200 -0.046 0.000 0.972 72 S CB -0.060 63.114 63.200 -0.043 0.000 0.774 72 S HN 0.549 nan 8.310 nan 0.000 0.501 73 R N -0.519 119.791 120.500 -0.316 0.000 2.240 73 R HA 0.236 4.581 4.340 0.009 0.000 0.203 73 R C 0.159 176.114 176.300 -0.574 0.000 1.011 73 R CA 0.685 56.431 56.100 -0.590 0.000 1.007 73 R CB -0.062 29.623 30.300 -1.025 0.000 0.911 73 R HN 0.491 nan 8.270 nan 0.000 0.468 74 F N -0.007 119.977 119.950 0.057 0.000 2.764 74 F HA 0.321 4.854 4.527 0.009 0.000 0.310 74 F C 1.072 176.899 175.800 0.045 0.000 1.124 74 F CA -0.848 57.185 58.000 0.055 0.000 1.252 74 F CB 0.365 39.422 39.000 0.094 0.000 1.010 74 F HN -0.249 nan 8.300 nan 0.000 0.518 75 K N 0.457 120.936 120.400 0.132 0.000 2.152 75 K HA -0.127 4.198 4.320 0.009 0.000 0.206 75 K C 0.747 177.397 176.600 0.084 0.000 1.048 75 K CA 1.331 57.671 56.287 0.090 0.000 0.933 75 K CB 0.072 32.599 32.500 0.044 0.000 0.721 75 K HN 0.221 nan 8.250 nan 0.000 0.447 76 E N 0.266 120.519 120.200 0.088 0.000 2.603 76 E HA 0.125 4.480 4.350 0.009 0.000 0.211 76 E C 0.175 176.822 176.600 0.080 0.000 0.995 76 E CA -0.200 56.241 56.400 0.069 0.000 0.990 76 E CB 0.216 29.944 29.700 0.048 0.000 1.036 76 E HN 0.277 nan 8.360 nan 0.000 0.475 77 I N 3.288 123.929 120.570 0.119 0.000 2.598 77 I HA 0.060 4.235 4.170 0.009 0.000 0.284 77 I C -2.276 173.867 176.117 0.043 0.000 1.140 77 I CA -1.736 59.621 61.300 0.096 0.000 1.420 77 I CB 0.850 38.923 38.000 0.122 0.000 1.387 77 I HN -0.247 nan 8.210 nan 0.000 0.553 78 P HA 0.194 nan 4.420 nan 0.000 0.267 78 P C -1.021 176.267 177.300 -0.020 0.000 1.205 78 P CA 0.363 63.463 63.100 0.001 0.000 0.765 78 P CB 0.362 32.057 31.700 -0.008 0.000 0.828 79 I N 4.323 124.881 120.570 -0.021 0.000 2.439 79 I HA 0.369 4.545 4.170 0.009 0.000 0.285 79 I C -0.068 176.027 176.117 -0.037 0.000 1.021 79 I CA -0.610 60.668 61.300 -0.037 0.000 1.091 79 I CB 1.418 39.399 38.000 -0.032 0.000 1.242 79 I HN 0.106 nan 8.210 nan 0.000 0.439 80 I N 6.475 127.010 120.570 -0.059 0.000 2.339 80 I HA 0.395 4.570 4.170 0.009 0.000 0.290 80 I C -0.148 175.915 176.117 -0.090 0.000 0.994 80 I CA -0.389 60.871 61.300 -0.066 0.000 1.191 80 I CB 1.644 39.594 38.000 -0.084 0.000 1.343 80 I HN 0.548 nan 8.210 nan 0.000 0.458 81 M N 7.825 127.353 119.600 -0.120 0.000 2.180 81 M HA 0.537 5.022 4.480 0.009 0.000 0.350 81 M C -1.265 174.872 176.300 -0.273 0.000 1.125 81 M CA -0.278 54.898 55.300 -0.207 0.000 1.031 81 M CB 0.929 33.359 32.600 -0.284 0.000 1.623 81 M HN 0.483 nan 8.290 nan 0.000 0.451 82 I N 4.358 124.835 120.570 -0.155 0.000 2.382 82 I HA 0.419 4.595 4.170 0.009 0.000 0.285 82 I C -0.405 175.701 176.117 -0.018 0.000 1.007 82 I CA -0.402 60.861 61.300 -0.062 0.000 1.142 82 I CB 1.768 39.788 38.000 0.034 0.000 1.289 82 I HN 0.644 nan 8.210 nan 0.000 0.453 83 T N 3.223 117.755 114.554 -0.038 0.000 2.889 83 T HA 0.512 4.867 4.350 0.009 0.000 0.315 83 T C 0.487 175.211 174.700 0.039 0.000 1.291 83 T CA -0.079 62.029 62.100 0.013 0.000 1.028 83 T CB 1.817 70.717 68.868 0.053 0.000 1.235 83 T HN 0.567 nan 8.240 nan 0.000 0.491 84 A N 2.103 124.935 122.820 0.020 0.000 2.209 84 A HA 0.192 4.517 4.320 0.009 0.000 0.212 84 A C 0.859 178.455 177.584 0.021 0.000 1.158 84 A CA 0.485 52.523 52.037 0.002 0.000 0.742 84 A CB -0.197 18.779 19.000 -0.040 0.000 0.790 84 A HN 0.739 nan 8.150 nan 0.000 0.472 85 E N 0.765 120.992 120.200 0.045 0.000 1.774 85 E HA 0.126 4.482 4.350 0.009 0.000 0.265 85 E C 1.082 177.794 176.600 0.187 0.000 1.207 85 E CA 0.384 56.799 56.400 0.025 0.000 1.054 85 E CB 0.086 29.712 29.700 -0.123 0.000 1.074 85 E HN 0.408 nan 8.360 nan 0.000 0.433 86 G N 2.279 111.144 108.800 0.108 0.000 2.712 86 G HA2 -0.016 3.949 3.960 0.009 0.000 0.212 86 G HA3 -0.016 3.949 3.960 0.009 0.000 0.212 86 G C 0.880 175.816 174.900 0.061 0.000 1.142 86 G CA 0.161 45.339 45.100 0.129 0.000 0.789 86 G HN 0.417 nan 8.290 nan 0.000 0.535 87 G N 0.168 108.978 108.800 0.017 0.000 2.442 87 G HA2 0.345 4.310 3.960 0.009 0.000 0.249 87 G HA3 0.345 4.310 3.960 0.009 0.000 0.249 87 G C 0.848 175.728 174.900 -0.033 0.000 1.263 87 G CA -0.484 44.607 45.100 -0.014 0.000 0.846 87 G HN -0.039 nan 8.290 nan 0.000 0.555 88 K N 1.994 122.369 120.400 -0.041 0.000 2.209 88 K HA -0.082 4.243 4.320 0.009 0.000 0.204 88 K C 2.721 179.292 176.600 -0.047 0.000 1.048 88 K CA 1.215 57.464 56.287 -0.064 0.000 0.940 88 K CB -0.529 31.944 32.500 -0.046 0.000 0.729 88 K HN 0.523 nan 8.250 nan 0.000 0.451 89 A N 1.225 124.032 122.820 -0.021 0.000 1.940 89 A HA -0.198 4.127 4.320 0.009 0.000 0.219 89 A C 2.008 179.618 177.584 0.043 0.000 1.176 89 A CA 1.758 53.797 52.037 0.004 0.000 0.631 89 A CB -0.301 18.701 19.000 0.003 0.000 0.814 89 A HN 0.239 nan 8.150 nan 0.000 0.446 90 E N -0.604 119.622 120.200 0.044 0.000 2.112 90 E HA -0.030 4.325 4.350 0.009 0.000 0.190 90 E C 2.016 178.756 176.600 0.233 0.000 0.979 90 E CA 0.931 57.445 56.400 0.191 0.000 0.814 90 E CB -0.414 29.294 29.700 0.014 0.000 0.762 90 E HN 0.306 nan 8.360 nan 0.000 0.460 91 V N 0.930 120.775 119.914 -0.115 0.000 2.255 91 V HA -0.278 3.847 4.120 0.009 0.000 0.247 91 V C 2.164 178.153 176.094 -0.175 0.000 1.051 91 V CA 1.724 63.728 62.300 -0.493 0.000 1.018 91 V CB -0.444 31.033 31.823 -0.576 0.000 0.641 91 V HN 0.256 nan 8.190 nan 0.000 0.445 92 I N -0.155 120.369 120.570 -0.077 0.000 2.163 92 I HA -0.285 3.890 4.170 0.009 0.000 0.243 92 I C 2.558 178.687 176.117 0.019 0.000 1.085 92 I CA 2.040 63.324 61.300 -0.026 0.000 1.347 92 I CB -0.691 37.302 38.000 -0.012 0.000 1.044 92 I HN 0.330 nan 8.210 nan 0.000 0.408 93 T N 0.631 115.235 114.554 0.083 0.000 2.665 93 T HA -0.237 4.119 4.350 0.009 0.000 0.268 93 T C 1.996 176.715 174.700 0.031 0.000 1.035 93 T CA 1.674 63.839 62.100 0.109 0.000 1.151 93 T CB -0.370 68.654 68.868 0.259 0.000 0.862 93 T HN 0.517 nan 8.240 nan 0.000 0.438 94 A N 0.965 123.806 122.820 0.035 0.000 1.897 94 A HA 0.092 4.417 4.320 0.009 0.000 0.215 94 A C 2.319 179.899 177.584 -0.007 0.000 1.181 94 A CA 0.997 53.001 52.037 -0.055 0.000 0.620 94 A CB -0.744 18.342 19.000 0.142 0.000 0.821 94 A HN 0.473 nan 8.150 nan 0.000 0.443 95 L N -0.612 120.620 121.223 0.014 0.000 2.046 95 L HA -0.214 4.131 4.340 0.009 0.000 0.208 95 L C 2.502 179.370 176.870 -0.003 0.000 1.077 95 L CA 1.750 56.596 54.840 0.010 0.000 0.747 95 L CB -0.503 41.553 42.059 -0.004 0.000 0.896 95 L HN 0.343 nan 8.230 nan 0.000 0.432 96 K N 0.178 120.574 120.400 -0.007 0.000 2.152 96 K HA -0.135 4.190 4.320 0.009 0.000 0.206 96 K C 2.126 178.715 176.600 -0.018 0.000 1.048 96 K CA 1.317 57.599 56.287 -0.008 0.000 0.933 96 K CB -0.231 32.268 32.500 -0.001 0.000 0.721 96 K HN 0.303 nan 8.250 nan 0.000 0.447 97 A N 0.117 122.916 122.820 -0.036 0.000 2.067 97 A HA 0.107 4.432 4.320 0.009 0.000 0.217 97 A C 1.534 179.092 177.584 -0.043 0.000 1.156 97 A CA 1.297 53.300 52.037 -0.056 0.000 0.683 97 A CB -0.066 18.867 19.000 -0.112 0.000 0.808 97 A HN 0.430 nan 8.150 nan 0.000 0.455 98 G N -2.326 106.457 108.800 -0.027 0.000 2.234 98 G HA2 -0.068 3.897 3.960 0.009 0.000 0.153 98 G HA3 -0.068 3.897 3.960 0.009 0.000 0.153 98 G C 0.027 174.924 174.900 -0.006 0.000 1.013 98 G CA -0.088 45.005 45.100 -0.011 0.000 0.712 98 G HN 0.548 nan 8.290 nan 0.000 0.491 99 V N 1.847 121.758 119.914 -0.005 0.000 2.637 99 V HA 0.227 4.353 4.120 0.009 0.000 0.296 99 V C 1.176 177.294 176.094 0.040 0.000 1.046 99 V CA 0.329 62.639 62.300 0.018 0.000 1.066 99 V CB 1.383 33.244 31.823 0.064 0.000 0.968 99 V HN 0.385 nan 8.190 nan 0.000 0.483 100 N N 2.942 121.662 118.700 0.033 0.000 2.414 100 N HA 0.109 4.854 4.740 0.009 0.000 0.177 100 N C 0.024 175.564 175.510 0.050 0.000 1.062 100 N CA 0.270 53.341 53.050 0.034 0.000 0.890 100 N CB 0.422 38.920 38.487 0.018 0.000 1.070 100 N HN 0.597 nan 8.380 nan 0.000 0.454 101 N N -0.000 118.736 118.700 0.061 0.000 2.336 101 N HA 0.147 4.892 4.740 0.009 0.000 0.290 101 N C -1.901 173.683 175.510 0.123 0.000 1.058 101 N CA -0.325 52.770 53.050 0.075 0.000 0.865 101 N CB 2.283 40.785 38.487 0.024 0.000 1.581 101 N HN 0.041 nan 8.380 nan 0.000 0.480 102 Y N 2.212 122.521 120.300 0.015 0.000 2.331 102 Y HA 0.544 5.098 4.550 0.006 0.000 0.334 102 Y C -0.677 175.250 175.900 0.045 0.000 0.960 102 Y CA -0.603 57.521 58.100 0.039 0.000 1.130 102 Y CB 0.925 39.419 38.460 0.057 0.000 1.164 102 Y HN 0.422 nan 8.280 nan 0.000 0.458 103 I N 6.604 127.178 120.570 0.006 0.000 2.406 103 I HA 0.358 4.533 4.170 0.009 0.000 0.290 103 I C -1.010 175.169 176.117 0.102 0.000 0.999 103 I CA -1.054 60.280 61.300 0.057 0.000 1.124 103 I CB 1.688 39.666 38.000 -0.037 0.000 1.289 103 I HN 0.248 nan 8.210 nan 0.000 0.441 104 V N 6.963 127.004 119.914 0.211 0.000 2.407 104 V HA 0.281 4.406 4.120 0.009 0.000 0.278 104 V C 0.308 176.557 176.094 0.258 0.000 1.037 104 V CA -0.791 61.641 62.300 0.220 0.000 0.900 104 V CB 1.346 33.304 31.823 0.225 0.000 0.983 104 V HN 0.645 nan 8.190 nan 0.000 0.459 105 K N 6.170 126.657 120.400 0.145 0.000 2.168 105 K HA 0.407 4.733 4.320 0.009 0.000 0.258 105 K C -2.234 174.302 176.600 -0.107 0.000 1.010 105 K CA -1.209 55.002 56.287 -0.127 0.000 0.929 105 K CB 0.575 32.937 32.500 -0.230 0.000 0.998 105 K HN 0.479 nan 8.250 nan 0.000 0.479 106 P HA 0.312 nan 4.420 nan 0.000 0.278 106 P C -1.122 175.986 177.300 -0.321 0.000 1.266 106 P CA -0.401 62.434 63.100 -0.442 0.000 0.807 106 P CB 0.493 32.038 31.700 -0.258 0.000 1.094 107 F N -3.197 116.754 119.950 0.003 0.000 2.654 107 F HA 0.502 5.044 4.527 0.025 0.000 0.308 107 F C 0.126 175.927 175.800 0.002 0.000 1.108 107 F CA -1.217 56.786 58.000 0.004 0.000 0.957 107 F CB 0.215 39.218 39.000 0.004 0.000 1.309 107 F HN 0.300 nan 8.300 nan 0.000 0.446 108 T N -1.755 112.943 114.554 0.239 0.000 2.813 108 T HA 0.335 4.691 4.350 0.009 0.000 0.297 108 T C -2.155 172.673 174.700 0.214 0.000 1.036 108 T CA -1.367 60.834 62.100 0.168 0.000 1.044 108 T CB 1.183 70.109 68.868 0.097 0.000 0.993 108 T HN 0.441 nan 8.240 nan 0.000 0.535 109 P HA -0.123 nan 4.420 nan 0.000 0.215 109 P C 1.779 179.107 177.300 0.048 0.000 1.153 109 P CA 0.988 64.149 63.100 0.101 0.000 0.853 109 P CB 0.044 31.786 31.700 0.070 0.000 0.788 110 Q N -0.151 119.676 119.800 0.044 0.000 2.084 110 Q HA -0.124 4.221 4.340 0.009 0.000 0.202 110 Q C 1.893 177.899 176.000 0.009 0.000 0.978 110 Q CA 1.699 57.516 55.803 0.023 0.000 0.844 110 Q CB -1.268 27.485 28.738 0.025 0.000 0.898 110 Q HN -0.011 nan 8.270 nan 0.000 0.426 111 V N 0.459 120.392 119.914 0.032 0.000 2.343 111 V HA -0.228 3.897 4.120 0.009 0.000 0.247 111 V C 2.245 178.287 176.094 -0.087 0.000 1.051 111 V CA 1.601 63.910 62.300 0.015 0.000 1.036 111 V CB -0.705 31.168 31.823 0.084 0.000 0.654 111 V HN 0.429 nan 8.190 nan 0.000 0.451 112 L N 0.370 121.488 121.223 -0.175 0.000 2.042 112 L HA -0.195 4.150 4.340 0.009 0.000 0.210 112 L C 2.441 179.175 176.870 -0.228 0.000 1.076 112 L CA 2.189 56.771 54.840 -0.429 0.000 0.749 112 L CB -0.763 40.956 42.059 -0.568 0.000 0.893 112 L HN 0.264 nan 8.230 nan 0.000 0.432 113 K N -0.492 119.839 120.400 -0.114 0.000 2.032 113 K HA -0.230 4.096 4.320 0.009 0.000 0.209 113 K C 1.943 178.510 176.600 -0.056 0.000 1.048 113 K CA 1.993 58.242 56.287 -0.064 0.000 0.927 113 K CB -0.132 32.353 32.500 -0.025 0.000 0.712 113 K HN 0.499 nan 8.250 nan 0.000 0.441 114 E N 0.339 120.510 120.200 -0.049 0.000 2.051 114 E HA -0.190 4.165 4.350 0.009 0.000 0.192 114 E C 2.037 178.609 176.600 -0.047 0.000 0.991 114 E CA 1.480 57.860 56.400 -0.033 0.000 0.799 114 E CB 0.062 29.750 29.700 -0.019 0.000 0.748 114 E HN 0.288 nan 8.360 nan 0.000 0.449 115 K N 0.433 120.784 120.400 -0.082 0.000 2.103 115 K HA -0.050 4.275 4.320 0.009 0.000 0.204 115 K C 2.201 178.745 176.600 -0.093 0.000 1.052 115 K CA 0.689 56.925 56.287 -0.086 0.000 0.945 115 K CB -0.001 32.428 32.500 -0.120 0.000 0.722 115 K HN 0.108 nan 8.250 nan 0.000 0.443 116 L N 0.832 121.983 121.223 -0.121 0.000 2.109 116 L HA -0.142 4.204 4.340 0.009 0.000 0.207 116 L C 2.552 179.390 176.870 -0.054 0.000 1.086 116 L CA 1.099 55.874 54.840 -0.108 0.000 0.760 116 L CB -0.249 41.730 42.059 -0.133 0.000 0.910 116 L HN 0.271 nan 8.230 nan 0.000 0.437 117 E N 0.070 120.254 120.200 -0.027 0.000 2.153 117 E HA -0.195 4.161 4.350 0.009 0.000 0.194 117 E C 2.194 178.799 176.600 0.008 0.000 0.988 117 E CA 1.131 57.537 56.400 0.011 0.000 0.811 117 E CB 0.167 29.875 29.700 0.013 0.000 0.746 117 E HN 0.232 nan 8.360 nan 0.000 0.466 118 V N 0.283 120.192 119.914 -0.009 0.000 2.332 118 V HA -0.269 3.856 4.120 0.009 0.000 0.248 118 V C 2.245 178.338 176.094 -0.001 0.000 1.055 118 V CA 1.651 63.949 62.300 -0.003 0.000 1.038 118 V CB -0.207 31.612 31.823 -0.007 0.000 0.651 118 V HN 0.245 nan 8.190 nan 0.000 0.450 119 V N -1.133 118.772 119.914 -0.015 0.000 2.500 119 V HA 0.012 4.137 4.120 0.009 0.000 0.243 119 V C 1.853 177.942 176.094 -0.008 0.000 1.039 119 V CA 1.371 63.661 62.300 -0.017 0.000 1.053 119 V CB -0.172 31.626 31.823 -0.041 0.000 0.695 119 V HN 0.412 nan 8.190 nan 0.000 0.463 120 L N -0.721 120.498 121.223 -0.008 0.000 2.638 120 L HA 0.504 4.849 4.340 0.009 0.000 0.232 120 L C 1.514 178.488 176.870 0.173 0.000 1.099 120 L CA 0.604 55.465 54.840 0.035 0.000 0.883 120 L CB -0.253 41.715 42.059 -0.151 0.000 1.136 120 L HN 0.483 nan 8.230 nan 0.000 0.492 121 G N 1.270 110.138 108.800 0.114 0.000 2.574 121 G HA2 -0.330 3.636 3.960 0.009 0.000 0.282 121 G HA3 -0.330 3.636 3.960 0.009 0.000 0.282 121 G C 0.136 175.139 174.900 0.172 0.000 1.257 121 G CA 0.243 45.409 45.100 0.109 0.000 0.956 121 G HN 0.357 nan 8.290 nan 0.000 0.560 122 T N -2.067 112.533 114.554 0.075 0.000 2.950 122 T HA 0.678 5.033 4.350 0.009 0.000 0.288 122 T C -0.102 174.467 174.700 -0.220 0.000 1.035 122 T CA 0.069 62.159 62.100 -0.016 0.000 1.028 122 T CB 2.361 71.209 68.868 -0.034 0.000 1.109 122 T HN 1.058 nan 8.240 nan 0.000 0.514 123 N N 0.000 118.416 118.700 -0.473 0.000 1.763 123 N HA 0.000 4.745 4.740 0.009 0.000 0.220 123 N CA 0.000 52.704 53.050 -0.577 0.000 0.885 123 N CB 0.000 37.733 38.487 -1.256 0.000 1.341 123 N HN 0.000 nan 8.380 nan 0.000 0.667