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 1rm6_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKNILRLTLN GRAREDLVPD NMLLLDYLRE TVGLTGTKQG CDGGECGACT DATA SEQUENCE VLVDDRPRLA CSTLAHQVAG KKVETVESLA TQGTLSKLQA AFHEKLGTQC DATA SEQUENCE GFCTPGMIMA SEALLRKNPS PSRDEIKAAL AGNLCRCTGY VKIIKSVETA DATA SEQUENCE AAARLCE 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 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.021 0.000 1.302 2 K N 2.837 123.245 120.400 0.014 0.000 2.110 2 K HA 0.605 4.925 4.320 -0.000 0.000 0.263 2 K C -0.944 175.671 176.600 0.024 0.000 0.975 2 K CA -0.892 55.421 56.287 0.042 0.000 0.895 2 K CB 1.380 33.914 32.500 0.057 0.000 1.060 2 K HN 0.560 nan 8.250 nan 0.000 0.448 3 N N 1.375 120.111 118.700 0.059 0.000 2.357 3 N HA 0.379 5.119 4.740 -0.000 0.000 0.284 3 N C -0.696 174.921 175.510 0.180 0.000 1.236 3 N CA -0.662 52.409 53.050 0.035 0.000 0.774 3 N CB 1.641 40.036 38.487 -0.152 0.000 1.534 3 N HN 0.375 nan 8.380 nan 0.000 0.478 4 I N 1.558 122.202 120.570 0.123 0.000 2.618 4 I HA 0.023 4.193 4.170 -0.000 0.000 0.284 4 I C -0.052 176.150 176.117 0.143 0.000 1.146 4 I CA -0.027 61.338 61.300 0.108 0.000 1.425 4 I CB 0.317 38.350 38.000 0.055 0.000 1.383 4 I HN 0.179 nan 8.210 nan 0.000 0.562 5 L N 8.396 129.634 121.223 0.025 0.000 2.325 5 L HA 0.495 4.835 4.340 -0.000 0.000 0.281 5 L C -0.581 176.238 176.870 -0.084 0.000 1.004 5 L CA -0.199 54.568 54.840 -0.122 0.000 0.823 5 L CB 0.938 42.728 42.059 -0.448 0.000 1.236 5 L HN 0.479 nan 8.230 nan 0.000 0.415 6 R N 6.830 127.296 120.500 -0.057 0.000 2.494 6 R HA 0.853 5.193 4.340 -0.000 0.000 0.305 6 R C -1.214 175.059 176.300 -0.045 0.000 0.959 6 R CA -0.778 55.303 56.100 -0.033 0.000 0.864 6 R CB 1.757 32.051 30.300 -0.010 0.000 1.159 6 R HN 0.597 nan 8.270 nan 0.000 0.446 7 L N -1.501 119.703 121.223 -0.031 0.000 2.933 7 L HA 0.580 4.920 4.340 -0.000 0.000 0.271 7 L C -0.957 175.913 176.870 -0.000 0.000 1.071 7 L CA -0.760 54.065 54.840 -0.026 0.000 0.938 7 L CB 1.074 43.100 42.059 -0.055 0.000 1.534 7 L HN 0.370 nan 8.230 nan 0.000 0.396 8 T N 2.607 117.162 114.554 0.002 0.000 2.779 8 T HA 0.699 5.049 4.350 -0.000 0.000 0.280 8 T C -0.607 174.104 174.700 0.018 0.000 0.987 8 T CA -0.147 61.959 62.100 0.010 0.000 0.966 8 T CB 1.331 70.202 68.868 0.004 0.000 0.933 8 T HN 0.579 nan 8.240 nan 0.000 0.442 9 L N 4.667 125.907 121.223 0.027 0.000 2.343 9 L HA 0.530 4.870 4.340 -0.000 0.000 0.278 9 L C -0.138 176.740 176.870 0.012 0.000 0.996 9 L CA -0.114 54.746 54.840 0.033 0.000 0.831 9 L CB 0.723 42.823 42.059 0.068 0.000 1.232 9 L HN 0.572 nan 8.230 nan 0.000 0.413 10 N N 4.284 122.986 118.700 0.004 0.000 2.727 10 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 10 N C 0.981 176.488 175.510 -0.005 0.000 1.048 10 N CA 1.443 54.490 53.050 -0.006 0.000 0.714 10 N CB -1.297 37.181 38.487 -0.014 0.000 0.959 10 N HN 1.266 nan 8.380 nan 0.000 0.544 11 G N -1.559 107.240 108.800 -0.002 0.000 2.179 11 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.260 11 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.260 11 G C 0.095 174.995 174.900 -0.000 0.000 0.977 11 G CA 0.593 45.692 45.100 -0.002 0.000 0.641 11 G HN 0.588 nan 8.290 nan 0.000 0.533 12 R N 0.251 120.753 120.500 0.002 0.000 2.637 12 R HA 0.695 5.035 4.340 -0.000 0.000 0.291 12 R C 0.351 176.657 176.300 0.010 0.000 0.963 12 R CA -0.154 55.949 56.100 0.004 0.000 0.901 12 R CB 1.687 31.988 30.300 0.002 0.000 1.160 12 R HN 0.482 nan 8.270 nan 0.000 0.457 13 A N 3.449 126.274 122.820 0.009 0.000 2.492 13 A HA 0.235 4.555 4.320 -0.000 0.000 0.254 13 A C -0.159 177.437 177.584 0.019 0.000 1.091 13 A CA -0.058 51.986 52.037 0.012 0.000 0.768 13 A CB 0.266 19.271 19.000 0.008 0.000 1.028 13 A HN 0.500 nan 8.150 nan 0.000 0.498 14 R N 1.428 121.944 120.500 0.028 0.000 2.711 14 R HA 0.559 4.899 4.340 -0.000 0.000 0.284 14 R C -0.859 175.461 176.300 0.033 0.000 0.968 14 R CA -0.481 55.647 56.100 0.046 0.000 0.924 14 R CB 1.863 32.220 30.300 0.094 0.000 1.162 14 R HN 0.896 nan 8.270 nan 0.000 0.465 15 E N 2.034 122.257 120.200 0.037 0.000 2.528 15 E HA 0.213 4.563 4.350 -0.000 0.000 0.277 15 E C -1.472 175.152 176.600 0.041 0.000 0.980 15 E CA -0.308 56.108 56.400 0.027 0.000 0.796 15 E CB 0.797 30.509 29.700 0.020 0.000 1.427 15 E HN 0.394 nan 8.360 nan 0.000 0.394 16 D N 2.833 123.260 120.400 0.046 0.000 2.527 16 D HA 0.265 4.905 4.640 -0.000 0.000 0.233 16 D C -0.955 175.379 176.300 0.056 0.000 1.063 16 D CA -0.684 53.359 54.000 0.072 0.000 0.880 16 D CB 2.120 43.016 40.800 0.161 0.000 1.457 16 D HN 0.296 nan 8.370 nan 0.000 0.475 17 L N 1.747 123.011 121.223 0.068 0.000 2.260 17 L HA 0.344 4.684 4.340 -0.000 0.000 0.289 17 L C -0.997 175.929 176.870 0.094 0.000 1.057 17 L CA -0.306 54.580 54.840 0.075 0.000 0.811 17 L CB 0.901 42.996 42.059 0.059 0.000 1.184 17 L HN 0.120 nan 8.230 nan 0.000 0.429 18 V N 6.889 126.877 119.914 0.123 0.000 2.709 18 V HA 0.495 4.615 4.120 -0.000 0.000 0.308 18 V C -2.255 173.975 176.094 0.225 0.000 1.062 18 V CA -1.836 60.540 62.300 0.126 0.000 0.901 18 V CB 2.076 33.852 31.823 -0.078 0.000 1.003 18 V HN 0.621 nan 8.190 nan 0.000 0.425 19 P HA 0.083 nan 4.420 nan 0.000 0.265 19 P C 0.106 177.507 177.300 0.169 0.000 1.193 19 P CA 0.189 63.362 63.100 0.121 0.000 0.765 19 P CB 0.589 32.338 31.700 0.083 0.000 0.823 20 D N 1.764 122.200 120.400 0.059 0.000 2.182 20 D HA -0.155 4.485 4.640 -0.000 0.000 0.201 20 D C 1.225 177.568 176.300 0.071 0.000 0.986 20 D CA 1.383 55.377 54.000 -0.009 0.000 0.847 20 D CB -0.406 40.329 40.800 -0.108 0.000 0.942 20 D HN 0.467 nan 8.370 nan 0.000 0.467 21 N N 0.070 118.804 118.700 0.058 0.000 2.313 21 N HA -0.059 4.681 4.740 -0.000 0.000 0.207 21 N C 0.153 175.699 175.510 0.060 0.000 1.141 21 N CA -0.123 52.956 53.050 0.049 0.000 0.830 21 N CB -0.448 38.057 38.487 0.030 0.000 1.008 21 N HN 0.190 nan 8.380 nan 0.000 0.481 22 M N 1.272 120.923 119.600 0.084 0.000 2.146 22 M HA 0.257 4.737 4.480 -0.000 0.000 0.357 22 M C -0.595 175.739 176.300 0.057 0.000 1.261 22 M CA -0.572 54.772 55.300 0.073 0.000 1.106 22 M CB 0.866 33.520 32.600 0.089 0.000 1.612 22 M HN -0.022 nan 8.290 nan 0.000 0.470 23 L N 4.484 125.740 121.223 0.055 0.000 2.439 23 L HA 0.019 4.359 4.340 -0.000 0.000 0.269 23 L C 1.164 178.071 176.870 0.062 0.000 1.179 23 L CA -0.597 54.271 54.840 0.046 0.000 0.828 23 L CB 0.555 42.639 42.059 0.043 0.000 1.106 23 L HN 0.815 nan 8.230 nan 0.000 0.467 24 L N 2.705 123.954 121.223 0.043 0.000 2.079 24 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 24 L C 1.988 178.927 176.870 0.116 0.000 1.081 24 L CA 1.722 56.605 54.840 0.073 0.000 0.752 24 L CB -0.580 41.498 42.059 0.032 0.000 0.896 24 L HN 0.654 nan 8.230 nan 0.000 0.433 25 L N -0.434 120.829 121.223 0.066 0.000 2.012 25 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 25 L C 2.006 178.904 176.870 0.048 0.000 1.073 25 L CA 2.122 56.989 54.840 0.046 0.000 0.748 25 L CB -0.994 41.084 42.059 0.031 0.000 0.891 25 L HN 0.327 nan 8.230 nan 0.000 0.431 26 D N -1.831 118.607 120.400 0.063 0.000 2.183 26 D HA -0.208 4.432 4.640 -0.000 0.000 0.203 26 D C 1.965 178.304 176.300 0.065 0.000 0.969 26 D CA 1.392 55.424 54.000 0.053 0.000 0.842 26 D CB -0.299 40.535 40.800 0.056 0.000 0.957 26 D HN 0.532 nan 8.370 nan 0.000 0.484 27 Y N 1.573 121.862 120.300 -0.019 0.000 2.145 27 Y HA -0.146 4.404 4.550 -0.000 0.000 0.286 27 Y C 2.058 177.940 175.900 -0.029 0.000 1.145 27 Y CA 1.328 59.410 58.100 -0.029 0.000 1.148 27 Y CB -0.417 38.015 38.460 -0.047 0.000 0.981 27 Y HN -0.112 nan 8.280 nan 0.000 0.507 28 L N -0.172 120.994 121.223 -0.094 0.000 2.027 28 L HA -0.183 4.157 4.340 -0.000 0.000 0.206 28 L C 2.661 179.426 176.870 -0.174 0.000 1.074 28 L CA 1.647 56.371 54.840 -0.193 0.000 0.745 28 L CB -0.501 41.537 42.059 -0.035 0.000 0.898 28 L HN 0.112 nan 8.230 nan 0.000 0.433 29 R N -0.304 120.140 120.500 -0.094 0.000 2.090 29 R HA -0.091 4.249 4.340 -0.000 0.000 0.228 29 R C 2.053 178.306 176.300 -0.080 0.000 1.110 29 R CA 1.219 57.275 56.100 -0.074 0.000 0.973 29 R CB -0.042 30.237 30.300 -0.035 0.000 0.869 29 R HN 0.465 nan 8.270 nan 0.000 0.440 30 E N -0.964 119.189 120.200 -0.079 0.000 2.206 30 E HA 0.031 4.381 4.350 -0.000 0.000 0.195 30 E C 1.706 178.249 176.600 -0.095 0.000 0.935 30 E CA 0.794 57.156 56.400 -0.064 0.000 0.875 30 E CB 0.327 30.012 29.700 -0.025 0.000 0.841 30 E HN 0.136 nan 8.360 nan 0.000 0.477 31 T N 0.908 115.370 114.554 -0.154 0.000 2.809 31 T HA -0.053 4.297 4.350 -0.000 0.000 0.260 31 T C 2.044 176.596 174.700 -0.247 0.000 1.039 31 T CA 0.949 62.940 62.100 -0.181 0.000 1.141 31 T CB 0.079 68.824 68.868 -0.206 0.000 0.869 31 T HN -0.056 nan 8.240 nan 0.000 0.437 32 V N 0.118 119.805 119.914 -0.378 0.000 2.992 32 V HA 0.334 4.454 4.120 -0.000 0.000 0.250 32 V C 1.974 177.964 176.094 -0.174 0.000 1.090 32 V CA 0.763 62.886 62.300 -0.296 0.000 1.101 32 V CB -0.680 30.908 31.823 -0.391 0.000 0.743 32 V HN 0.671 nan 8.190 nan 0.000 0.468 33 G N 0.867 109.575 108.800 -0.153 0.000 2.137 33 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.237 33 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.237 33 G C -0.009 174.838 174.900 -0.087 0.000 1.002 33 G CA 0.014 45.054 45.100 -0.098 0.000 0.702 33 G HN 0.447 nan 8.290 nan 0.000 0.515 34 L N 1.967 123.128 121.223 -0.104 0.000 2.288 34 L HA 0.376 4.716 4.340 -0.000 0.000 0.283 34 L C 1.797 178.622 176.870 -0.076 0.000 1.072 34 L CA 0.176 54.965 54.840 -0.085 0.000 0.862 34 L CB 0.905 42.910 42.059 -0.091 0.000 1.245 34 L HN 0.342 nan 8.230 nan 0.000 0.432 35 T N -2.754 111.761 114.554 -0.064 0.000 3.129 35 T HA 0.010 4.360 4.350 -0.000 0.000 0.251 35 T C 1.739 176.391 174.700 -0.080 0.000 1.117 35 T CA 0.397 62.462 62.100 -0.059 0.000 1.034 35 T CB 0.343 69.189 68.868 -0.037 0.000 0.968 35 T HN 0.610 nan 8.240 nan 0.000 0.526 36 G N 1.748 110.495 108.800 -0.089 0.000 2.422 36 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.218 36 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.218 36 G C 0.745 175.555 174.900 -0.150 0.000 1.146 36 G CA 0.420 45.452 45.100 -0.114 0.000 0.769 36 G HN 0.534 nan 8.290 nan 0.000 0.547 37 T N 2.424 116.906 114.554 -0.121 0.000 2.834 37 T HA 0.393 4.743 4.350 -0.000 0.000 0.298 37 T C 0.045 174.659 174.700 -0.144 0.000 0.966 37 T CA -0.019 62.007 62.100 -0.122 0.000 1.141 37 T CB 1.263 70.087 68.868 -0.073 0.000 0.905 37 T HN -0.001 nan 8.240 nan 0.000 0.535 38 K N 2.560 122.833 120.400 -0.212 0.000 2.185 38 K HA 0.415 4.735 4.320 -0.000 0.000 0.240 38 K C -0.210 176.350 176.600 -0.066 0.000 0.983 38 K CA -0.841 55.298 56.287 -0.246 0.000 0.873 38 K CB 1.619 33.651 32.500 -0.781 0.000 1.118 38 K HN 0.573 nan 8.250 nan 0.000 0.441 39 Q N 0.053 119.902 119.800 0.082 0.000 2.341 39 Q HA 0.438 4.778 4.340 -0.000 0.000 0.268 39 Q C 0.044 176.205 176.000 0.269 0.000 1.013 39 Q CA -0.343 55.541 55.803 0.135 0.000 0.798 39 Q CB 1.067 29.868 28.738 0.104 0.000 1.253 39 Q HN 0.865 nan 8.270 nan 0.000 0.457 40 G N 2.145 111.080 108.800 0.225 0.000 3.192 40 G HA2 0.204 4.164 3.960 -0.000 0.000 0.239 40 G HA3 0.204 4.164 3.960 -0.000 0.000 0.239 40 G C 0.052 175.022 174.900 0.116 0.000 1.084 40 G CA 0.545 45.788 45.100 0.237 0.000 0.784 40 G HN 0.754 nan 8.290 nan 0.000 0.540 41 C N -2.323 117.030 119.300 0.088 0.000 3.316 41 C HA 0.652 5.112 4.460 -0.000 0.000 0.360 41 C C -0.320 174.698 174.990 0.047 0.000 1.560 41 C CA -0.651 58.402 59.018 0.058 0.000 1.229 41 C CB 1.337 29.110 27.740 0.055 0.000 1.823 41 C HN -0.025 nan 8.230 nan 0.000 0.440 42 D N 0.523 120.945 120.400 0.036 0.000 2.340 42 D HA 0.425 5.065 4.640 -0.000 0.000 0.217 42 D C 0.726 177.043 176.300 0.028 0.000 1.081 42 D CA 1.443 55.461 54.000 0.030 0.000 0.842 42 D CB 0.597 41.411 40.800 0.023 0.000 0.934 42 D HN 1.377 nan 8.370 nan 0.000 0.511 43 G N -0.743 108.076 108.800 0.031 0.000 2.046 43 G HA2 0.365 4.325 3.960 -0.000 0.000 0.180 43 G HA3 0.365 4.325 3.960 -0.000 0.000 0.180 43 G C 0.634 175.550 174.900 0.026 0.000 1.990 43 G CA -0.073 45.044 45.100 0.028 0.000 0.997 43 G HN 0.262 nan 8.290 nan 0.000 0.592 44 G N 0.814 109.631 108.800 0.028 0.000 2.162 44 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 44 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 44 G C 0.708 175.625 174.900 0.028 0.000 0.976 44 G CA 1.174 46.289 45.100 0.025 0.000 0.655 44 G HN 0.905 nan 8.290 nan 0.000 0.533 45 E N -1.145 119.076 120.200 0.034 0.000 2.460 45 E HA 0.212 4.562 4.350 -0.000 0.000 0.200 45 E C 2.268 178.897 176.600 0.048 0.000 1.011 45 E CA 0.755 57.177 56.400 0.038 0.000 0.912 45 E CB 0.176 29.898 29.700 0.037 0.000 0.953 45 E HN 0.935 nan 8.360 nan 0.000 0.494 46 C N -2.398 116.935 119.300 0.055 0.000 3.545 46 C HA 0.607 5.067 4.460 -0.000 0.000 0.368 46 C C 1.825 176.858 174.990 0.071 0.000 1.400 46 C CA 0.263 59.325 59.018 0.072 0.000 1.848 46 C CB 0.026 27.818 27.740 0.088 0.000 2.576 46 C HN 0.443 nan 8.230 nan 0.000 0.683 47 G N 1.201 110.032 108.800 0.051 0.000 2.184 47 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.264 47 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.264 47 G C 1.286 176.199 174.900 0.023 0.000 0.975 47 G CA 0.890 46.013 45.100 0.038 0.000 0.642 47 G HN 1.555 nan 8.290 nan 0.000 0.536 48 A N -0.077 122.762 122.820 0.031 0.000 2.070 48 A HA 0.106 4.425 4.320 -0.000 0.000 0.220 48 A C 2.480 180.026 177.584 -0.064 0.000 1.159 48 A CA 2.385 54.412 52.037 -0.016 0.000 0.656 48 A CB -0.881 18.136 19.000 0.029 0.000 0.800 48 A HN 1.819 nan 8.150 nan 0.000 0.453 49 C N -1.597 117.686 119.300 -0.028 0.000 2.614 49 C HA 0.357 4.817 4.460 -0.000 0.000 0.299 49 C C 0.779 175.752 174.990 -0.028 0.000 1.293 49 C CA -0.483 58.516 59.018 -0.033 0.000 1.713 49 C CB -2.238 25.498 27.740 -0.005 0.000 1.890 49 C HN 0.324 nan 8.230 nan 0.000 0.602 50 T N 2.842 117.378 114.554 -0.029 0.000 2.867 50 T HA 0.419 4.769 4.350 -0.000 0.000 0.297 50 T C 0.396 175.076 174.700 -0.033 0.000 0.989 50 T CA 0.663 62.749 62.100 -0.023 0.000 1.159 50 T CB 0.680 69.537 68.868 -0.018 0.000 0.928 50 T HN 0.831 nan 8.240 nan 0.000 0.538 51 V N 1.699 121.600 119.914 -0.022 0.000 3.156 51 V HA 0.742 4.862 4.120 -0.000 0.000 0.311 51 V C -0.878 175.207 176.094 -0.016 0.000 1.208 51 V CA -1.398 60.888 62.300 -0.023 0.000 1.063 51 V CB 1.717 33.532 31.823 -0.013 0.000 1.098 51 V HN 0.709 nan 8.190 nan 0.000 0.452 52 L N 1.088 122.302 121.223 -0.015 0.000 2.317 52 L HA 0.770 5.110 4.340 -0.000 0.000 0.281 52 L C -0.983 175.883 176.870 -0.007 0.000 1.024 52 L CA -0.838 53.996 54.840 -0.011 0.000 0.810 52 L CB 1.888 43.939 42.059 -0.013 0.000 1.240 52 L HN 0.510 nan 8.230 nan 0.000 0.427 53 V N 1.836 121.747 119.914 -0.006 0.000 2.447 53 V HA 0.223 4.343 4.120 -0.000 0.000 0.292 53 V C -0.654 175.436 176.094 -0.006 0.000 1.021 53 V CA -0.566 61.730 62.300 -0.006 0.000 0.850 53 V CB 1.457 33.276 31.823 -0.008 0.000 1.005 53 V HN 0.817 nan 8.190 nan 0.000 0.426 54 D N 3.968 124.365 120.400 -0.006 0.000 2.686 54 D HA -0.187 4.453 4.640 -0.000 0.000 0.235 54 D C 0.702 177.000 176.300 -0.003 0.000 1.160 54 D CA 1.455 55.453 54.000 -0.005 0.000 0.645 54 D CB -0.611 40.186 40.800 -0.005 0.000 1.039 54 D HN 0.938 nan 8.370 nan 0.000 0.423 55 D N -2.630 117.768 120.400 -0.004 0.000 2.946 55 D HA -0.214 4.426 4.640 -0.000 0.000 0.202 55 D C 0.297 176.595 176.300 -0.002 0.000 1.068 55 D CA 1.068 55.067 54.000 -0.003 0.000 1.011 55 D CB -0.292 40.507 40.800 -0.001 0.000 1.105 55 D HN 0.382 nan 8.370 nan 0.000 0.425 56 R N 0.532 121.030 120.500 -0.003 0.000 2.664 56 R HA 0.489 4.829 4.340 -0.000 0.000 0.286 56 R C -2.212 174.086 176.300 -0.003 0.000 0.967 56 R CA -1.703 54.396 56.100 -0.002 0.000 0.933 56 R CB 0.753 31.052 30.300 -0.001 0.000 1.146 56 R HN 0.045 nan 8.270 nan 0.000 0.468 57 P HA 0.250 nan 4.420 nan 0.000 0.272 57 P C -0.605 176.694 177.300 -0.002 0.000 1.223 57 P CA -0.367 62.731 63.100 -0.003 0.000 0.784 57 P CB 0.980 32.679 31.700 -0.001 0.000 0.923 58 R N 1.815 122.314 120.500 -0.003 0.000 2.604 58 R HA 0.459 4.799 4.340 -0.000 0.000 0.270 58 R C -1.211 175.089 176.300 0.000 0.000 1.052 58 R CA -0.715 55.385 56.100 -0.001 0.000 0.902 58 R CB 0.679 30.978 30.300 -0.002 0.000 1.233 58 R HN 0.351 nan 8.270 nan 0.000 0.455 59 L N 4.348 125.573 121.223 0.004 0.000 2.283 59 L HA 0.363 4.703 4.340 -0.000 0.000 0.287 59 L C 1.211 178.086 176.870 0.008 0.000 1.073 59 L CA -0.171 54.673 54.840 0.007 0.000 0.822 59 L CB 1.477 43.543 42.059 0.011 0.000 1.186 59 L HN 0.947 nan 8.230 nan 0.000 0.436 60 A N 2.611 125.436 122.820 0.007 0.000 2.019 60 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 60 A C 2.143 179.740 177.584 0.021 0.000 1.164 60 A CA 1.629 53.675 52.037 0.015 0.000 0.644 60 A CB -0.677 18.333 19.000 0.016 0.000 0.805 60 A HN 0.975 nan 8.150 nan 0.000 0.449 61 C N -2.411 116.900 119.300 0.020 0.000 2.500 61 C HA 0.273 4.733 4.460 -0.000 0.000 0.273 61 C C 1.573 176.576 174.990 0.023 0.000 1.428 61 C CA 0.632 59.665 59.018 0.025 0.000 1.766 61 C CB -1.049 26.708 27.740 0.028 0.000 1.817 61 C HN 0.326 nan 8.230 nan 0.000 0.543 62 S N 0.359 116.070 115.700 0.019 0.000 2.741 62 S HA 0.266 4.736 4.470 -0.000 0.000 0.247 62 S C -0.184 174.425 174.600 0.013 0.000 1.050 62 S CA -0.039 58.171 58.200 0.017 0.000 1.025 62 S CB 0.294 63.503 63.200 0.015 0.000 0.897 62 S HN 0.724 nan 8.310 nan 0.000 0.508 63 T N 1.943 116.505 114.554 0.013 0.000 2.921 63 T HA 0.465 4.815 4.350 -0.000 0.000 0.297 63 T C -0.489 174.216 174.700 0.009 0.000 1.013 63 T CA -0.493 61.612 62.100 0.008 0.000 0.990 63 T CB 1.433 70.303 68.868 0.003 0.000 1.023 63 T HN 0.130 nan 8.240 nan 0.000 0.447 64 L N 2.369 123.598 121.223 0.009 0.000 2.371 64 L HA 0.389 4.729 4.340 -0.000 0.000 0.272 64 L C 1.831 178.687 176.870 -0.023 0.000 1.124 64 L CA -0.548 54.300 54.840 0.014 0.000 0.816 64 L CB 0.758 42.839 42.059 0.037 0.000 1.129 64 L HN 0.913 nan 8.230 nan 0.000 0.448 65 A N 2.242 125.023 122.820 -0.066 0.000 1.917 65 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 65 A C 1.991 179.401 177.584 -0.290 0.000 1.182 65 A CA 1.450 53.350 52.037 -0.229 0.000 0.633 65 A CB -0.680 18.095 19.000 -0.376 0.000 0.819 65 A HN 0.857 nan 8.150 nan 0.000 0.448 66 H N -0.363 118.632 119.070 -0.125 0.000 2.518 66 H HA -0.059 4.497 4.556 -0.000 0.000 0.289 66 H C 1.796 177.078 175.328 -0.078 0.000 1.051 66 H CA 1.489 57.475 56.048 -0.105 0.000 1.280 66 H CB -0.010 29.709 29.762 -0.073 0.000 1.380 66 H HN 0.706 nan 8.280 nan 0.000 0.566 67 Q N 0.570 120.380 119.800 0.017 0.000 2.436 67 Q HA -0.032 4.308 4.340 -0.000 0.000 0.209 67 Q C 1.707 177.693 176.000 -0.024 0.000 0.965 67 Q CA 0.802 56.607 55.803 0.003 0.000 0.910 67 Q CB 0.369 29.109 28.738 0.003 0.000 0.980 67 Q HN 0.310 nan 8.270 nan 0.000 0.491 68 V N -3.283 116.593 119.914 -0.063 0.000 3.271 68 V HA 0.480 4.600 4.120 -0.000 0.000 0.327 68 V C 0.517 176.567 176.094 -0.073 0.000 1.389 68 V CA -0.399 61.863 62.300 -0.064 0.000 1.156 68 V CB -0.435 31.346 31.823 -0.071 0.000 1.103 68 V HN 0.075 nan 8.190 nan 0.000 0.453 69 A N 0.852 123.634 122.820 -0.065 0.000 2.540 69 A HA 0.490 4.810 4.320 -0.000 0.000 0.239 69 A C 1.711 179.277 177.584 -0.030 0.000 1.061 69 A CA 0.856 52.861 52.037 -0.053 0.000 0.758 69 A CB -0.629 18.365 19.000 -0.010 0.000 0.991 69 A HN 2.068 nan 8.150 nan 0.000 0.502 70 G N 1.519 110.302 108.800 -0.028 0.000 2.168 70 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.263 70 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.263 70 G C 0.259 175.150 174.900 -0.015 0.000 0.977 70 G CA 1.067 46.157 45.100 -0.017 0.000 0.659 70 G HN 0.897 nan 8.290 nan 0.000 0.533 71 K N -0.393 119.994 120.400 -0.021 0.000 2.211 71 K HA 0.575 4.895 4.320 -0.000 0.000 0.237 71 K C 0.032 176.624 176.600 -0.012 0.000 1.002 71 K CA -0.904 55.373 56.287 -0.016 0.000 0.885 71 K CB 1.471 33.960 32.500 -0.018 0.000 1.136 71 K HN 0.083 nan 8.250 nan 0.000 0.448 72 K N 1.749 122.144 120.400 -0.008 0.000 2.262 72 K HA 0.234 4.554 4.320 -0.000 0.000 0.282 72 K C -1.230 175.368 176.600 -0.003 0.000 1.066 72 K CA -0.397 55.888 56.287 -0.004 0.000 0.901 72 K CB 0.745 33.243 32.500 -0.003 0.000 1.089 72 K HN 0.273 nan 8.250 nan 0.000 0.476 73 V N 4.279 124.194 119.914 0.003 0.000 2.513 73 V HA 0.363 4.483 4.120 -0.000 0.000 0.299 73 V C -0.697 175.400 176.094 0.006 0.000 1.035 73 V CA -0.752 61.553 62.300 0.007 0.000 0.889 73 V CB 1.666 33.502 31.823 0.022 0.000 0.988 73 V HN 0.839 nan 8.190 nan 0.000 0.440 74 E N 1.969 122.167 120.200 -0.002 0.000 2.256 74 E HA 0.605 4.955 4.350 -0.000 0.000 0.268 74 E C -0.666 175.923 176.600 -0.019 0.000 0.877 74 E CA -0.620 55.773 56.400 -0.011 0.000 0.757 74 E CB 2.596 32.287 29.700 -0.014 0.000 1.183 74 E HN 0.852 nan 8.360 nan 0.000 0.418 75 T N -1.897 112.640 114.554 -0.027 0.000 2.905 75 T HA 0.237 4.587 4.350 -0.000 0.000 0.283 75 T C 0.973 175.640 174.700 -0.056 0.000 1.031 75 T CA -0.713 61.362 62.100 -0.042 0.000 1.002 75 T CB 1.299 70.141 68.868 -0.044 0.000 1.200 75 T HN 0.204 nan 8.240 nan 0.000 0.560 76 V N 0.734 120.604 119.914 -0.074 0.000 2.469 76 V HA -0.123 3.997 4.120 -0.000 0.000 0.251 76 V C 2.313 178.364 176.094 -0.072 0.000 1.064 76 V CA 2.270 64.518 62.300 -0.087 0.000 1.066 76 V CB -1.109 30.646 31.823 -0.113 0.000 0.667 76 V HN 0.949 nan 8.190 nan 0.000 0.461 77 E N 0.477 120.639 120.200 -0.064 0.000 2.333 77 E HA -0.136 4.214 4.350 -0.000 0.000 0.198 77 E C 2.189 178.762 176.600 -0.044 0.000 1.007 77 E CA 1.280 57.647 56.400 -0.054 0.000 0.845 77 E CB -0.225 29.444 29.700 -0.053 0.000 0.766 77 E HN 0.844 nan 8.360 nan 0.000 0.507 78 S N -0.374 115.302 115.700 -0.041 0.000 2.528 78 S HA 0.056 4.526 4.470 -0.000 0.000 0.219 78 S C 1.762 176.344 174.600 -0.029 0.000 0.985 78 S CA 0.043 58.224 58.200 -0.031 0.000 0.914 78 S CB -0.088 63.097 63.200 -0.026 0.000 0.776 78 S HN 0.177 nan 8.310 nan 0.000 0.526 79 L N 1.200 122.401 121.223 -0.037 0.000 2.109 79 L HA 0.217 4.557 4.340 -0.000 0.000 0.207 79 L C 1.777 178.633 176.870 -0.024 0.000 1.086 79 L CA 0.556 55.377 54.840 -0.032 0.000 0.760 79 L CB -0.864 41.169 42.059 -0.043 0.000 0.910 79 L HN 0.396 nan 8.230 nan 0.000 0.437 80 A N -0.121 122.683 122.820 -0.027 0.000 2.366 80 A HA 0.334 4.654 4.320 -0.000 0.000 0.249 80 A C 0.071 177.645 177.584 -0.016 0.000 1.084 80 A CA 0.016 52.041 52.037 -0.021 0.000 0.794 80 A CB 0.179 19.163 19.000 -0.027 0.000 1.034 80 A HN 0.130 nan 8.150 nan 0.000 0.491 81 T N 3.134 117.681 114.554 -0.012 0.000 2.853 81 T HA 0.426 4.776 4.350 -0.000 0.000 0.317 81 T C 0.141 174.835 174.700 -0.011 0.000 1.059 81 T CA -0.271 61.823 62.100 -0.009 0.000 0.954 81 T CB 0.513 69.378 68.868 -0.005 0.000 0.994 81 T HN 0.737 nan 8.240 nan 0.000 0.479 82 Q N 1.938 121.731 119.800 -0.013 0.000 1.802 82 Q HA -0.217 4.123 4.340 -0.000 0.000 0.387 82 Q C 1.762 177.752 176.000 -0.016 0.000 0.822 82 Q CA 2.055 57.849 55.803 -0.014 0.000 0.840 82 Q CB -1.740 26.991 28.738 -0.010 0.000 3.553 82 Q HN 0.821 nan 8.270 nan 0.000 0.735 83 G N -0.059 108.732 108.800 -0.015 0.000 2.985 83 G HA2 0.177 4.137 3.960 -0.000 0.000 0.209 83 G HA3 0.177 4.137 3.960 -0.000 0.000 0.209 83 G C -0.011 174.879 174.900 -0.018 0.000 1.165 83 G CA 0.757 45.846 45.100 -0.019 0.000 0.776 83 G HN 0.273 nan 8.290 nan 0.000 0.541 84 T N 2.116 116.663 114.554 -0.012 0.000 2.780 84 T HA 0.394 4.744 4.350 -0.000 0.000 0.294 84 T C 0.505 175.201 174.700 -0.006 0.000 0.949 84 T CA -0.319 61.777 62.100 -0.006 0.000 1.074 84 T CB 1.466 70.333 68.868 -0.001 0.000 0.910 84 T HN -0.014 nan 8.240 nan 0.000 0.501 85 L N 3.145 124.366 121.223 -0.003 0.000 2.461 85 L HA 0.221 4.561 4.340 -0.000 0.000 0.272 85 L C 1.398 178.275 176.870 0.012 0.000 1.197 85 L CA -0.553 54.288 54.840 0.001 0.000 0.836 85 L CB 0.310 42.376 42.059 0.012 0.000 1.105 85 L HN 0.739 nan 8.230 nan 0.000 0.477 86 S N 1.773 117.479 115.700 0.010 0.000 2.608 86 S HA 0.139 4.609 4.470 -0.000 0.000 0.261 86 S C 0.819 175.441 174.600 0.037 0.000 1.314 86 S CA -0.594 57.616 58.200 0.017 0.000 0.992 86 S CB 1.032 64.237 63.200 0.008 0.000 0.935 86 S HN 0.606 nan 8.310 nan 0.000 0.564 87 K N -0.258 120.167 120.400 0.040 0.000 2.147 87 K HA -0.061 4.259 4.320 -0.000 0.000 0.205 87 K C 1.867 178.518 176.600 0.085 0.000 1.049 87 K CA 1.056 57.377 56.287 0.055 0.000 0.936 87 K CB -0.506 32.021 32.500 0.045 0.000 0.722 87 K HN 0.501 nan 8.250 nan 0.000 0.446 88 L N 1.741 123.016 121.223 0.087 0.000 2.056 88 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 88 L C 2.090 179.076 176.870 0.194 0.000 1.078 88 L CA 1.687 56.614 54.840 0.145 0.000 0.749 88 L CB -0.307 41.810 42.059 0.098 0.000 0.901 88 L HN 0.139 nan 8.230 nan 0.000 0.433 89 Q N -0.722 119.136 119.800 0.096 0.000 2.079 89 Q HA -0.146 4.194 4.340 -0.000 0.000 0.200 89 Q C 2.266 178.366 176.000 0.167 0.000 0.974 89 Q CA 1.586 57.440 55.803 0.085 0.000 0.840 89 Q CB -0.367 28.379 28.738 0.013 0.000 0.898 89 Q HN 0.683 nan 8.270 nan 0.000 0.430 90 A N 1.023 123.926 122.820 0.140 0.000 1.933 90 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 90 A C 2.261 179.952 177.584 0.178 0.000 1.175 90 A CA 1.572 53.708 52.037 0.165 0.000 0.628 90 A CB -0.700 18.367 19.000 0.111 0.000 0.814 90 A HN 0.400 nan 8.150 nan 0.000 0.444 91 A N -1.244 121.675 122.820 0.165 0.000 1.898 91 A HA 0.031 4.351 4.320 -0.000 0.000 0.216 91 A C 1.937 179.590 177.584 0.115 0.000 1.181 91 A CA 1.419 53.524 52.037 0.113 0.000 0.620 91 A CB -0.712 18.345 19.000 0.095 0.000 0.819 91 A HN 0.435 nan 8.150 nan 0.000 0.442 92 F N -0.537 119.447 119.950 0.058 0.000 2.171 92 F HA -0.154 4.373 4.527 -0.000 0.000 0.300 92 F C 2.325 178.180 175.800 0.091 0.000 1.090 92 F CA 1.920 59.956 58.000 0.061 0.000 1.293 92 F CB -0.575 38.459 39.000 0.057 0.000 1.013 92 F HN 0.530 nan 8.300 nan 0.000 0.486 93 H N 0.147 119.330 119.070 0.189 0.000 2.299 93 H HA -0.097 4.459 4.556 -0.000 0.000 0.302 93 H C 1.968 177.328 175.328 0.054 0.000 1.078 93 H CA 2.292 58.401 56.048 0.102 0.000 1.323 93 H CB -0.324 29.485 29.762 0.079 0.000 1.381 93 H HN 0.290 nan 8.280 nan 0.000 0.498 94 E N -0.294 119.840 120.200 -0.110 0.000 2.204 94 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 94 E C 1.407 177.930 176.600 -0.129 0.000 0.989 94 E CA 0.743 57.023 56.400 -0.200 0.000 0.824 94 E CB 0.255 29.904 29.700 -0.085 0.000 0.756 94 E HN 0.278 nan 8.360 nan 0.000 0.477 95 K N 0.213 120.560 120.400 -0.088 0.000 2.374 95 K HA 0.112 4.432 4.320 -0.000 0.000 0.196 95 K C 0.254 176.799 176.600 -0.092 0.000 1.023 95 K CA -0.251 55.979 56.287 -0.094 0.000 1.103 95 K CB 0.520 32.950 32.500 -0.117 0.000 0.848 95 K HN 0.022 nan 8.250 nan 0.000 0.528 96 L N 0.437 121.619 121.223 -0.068 0.000 3.608 96 L HA -0.184 4.156 4.340 -0.000 0.000 0.422 96 L C 0.684 177.529 176.870 -0.042 0.000 1.260 96 L CA 0.785 55.606 54.840 -0.032 0.000 0.889 96 L CB -1.413 40.625 42.059 -0.035 0.000 1.821 96 L HN 0.308 nan 8.230 nan 0.000 0.884 97 G N -1.027 107.721 108.800 -0.086 0.000 2.920 97 G HA2 0.197 4.157 3.960 -0.000 0.000 0.208 97 G HA3 0.197 4.157 3.960 -0.000 0.000 0.208 97 G C 0.625 175.611 174.900 0.144 0.000 1.159 97 G CA 0.825 45.826 45.100 -0.165 0.000 0.784 97 G HN 0.507 nan 8.290 nan 0.000 0.535 98 T N -1.094 113.565 114.554 0.176 0.000 2.928 98 T HA 0.505 4.855 4.350 -0.000 0.000 0.296 98 T C 0.242 175.011 174.700 0.115 0.000 1.000 98 T CA -0.550 61.666 62.100 0.194 0.000 0.989 98 T CB 1.990 71.005 68.868 0.246 0.000 1.005 98 T HN 0.160 nan 8.240 nan 0.000 0.442 99 Q N 1.570 121.422 119.800 0.087 0.000 2.418 99 Q HA 0.150 4.490 4.340 -0.000 0.000 0.176 99 Q C 2.441 178.482 176.000 0.067 0.000 0.747 99 Q CA 0.691 56.530 55.803 0.060 0.000 0.776 99 Q CB -0.335 28.422 28.738 0.031 0.000 1.118 99 Q HN 0.939 nan 8.270 nan 0.000 0.570 100 C N -0.294 119.045 119.300 0.066 0.000 2.432 100 C HA 0.296 4.756 4.460 -0.000 0.000 0.280 100 C C 1.727 176.784 174.990 0.111 0.000 1.353 100 C CA 0.534 59.598 59.018 0.078 0.000 1.766 100 C CB -1.070 26.712 27.740 0.070 0.000 1.924 100 C HN 0.892 nan 8.230 nan 0.000 0.509 101 G N -0.753 108.118 108.800 0.118 0.000 2.175 101 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.244 101 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.244 101 G C 0.414 175.377 174.900 0.106 0.000 0.982 101 G CA 0.472 45.633 45.100 0.101 0.000 0.641 101 G HN 0.564 nan 8.290 nan 0.000 0.527 102 F N 1.544 121.501 119.950 0.011 0.000 2.206 102 F HA 0.022 4.549 4.527 -0.000 0.000 0.298 102 F C 2.823 178.627 175.800 0.007 0.000 1.090 102 F CA 2.340 60.343 58.000 0.005 0.000 1.323 102 F CB -0.233 38.770 39.000 0.004 0.000 1.028 102 F HN 0.589 nan 8.300 nan 0.000 0.492 103 C N -1.461 117.912 119.300 0.122 0.000 2.626 103 C HA 0.134 4.594 4.460 -0.000 0.000 0.266 103 C C 2.342 177.322 174.990 -0.018 0.000 1.317 103 C CA 0.573 59.621 59.018 0.050 0.000 1.716 103 C CB -1.777 26.035 27.740 0.120 0.000 1.819 103 C HN 0.376 nan 8.230 nan 0.000 0.578 104 T N 2.833 117.365 114.554 -0.036 0.000 2.746 104 T HA -0.050 4.300 4.350 -0.000 0.000 0.267 104 T C -0.345 174.238 174.700 -0.196 0.000 1.039 104 T CA 2.213 64.260 62.100 -0.087 0.000 1.142 104 T CB -1.160 67.683 68.868 -0.041 0.000 0.866 104 T HN 0.430 nan 8.240 nan 0.000 0.444 105 P HA -0.032 nan 4.420 nan 0.000 0.215 105 P C 1.752 178.952 177.300 -0.166 0.000 1.153 105 P CA 1.127 64.112 63.100 -0.191 0.000 0.853 105 P CB -0.439 31.147 31.700 -0.190 0.000 0.788 106 G N -0.929 107.789 108.800 -0.137 0.000 2.408 106 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 106 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 106 G C 1.518 176.379 174.900 -0.064 0.000 1.150 106 G CA 0.893 45.942 45.100 -0.085 0.000 0.776 106 G HN 0.172 nan 8.290 nan 0.000 0.542 107 M N 0.367 119.928 119.600 -0.064 0.000 2.132 107 M HA 0.217 4.697 4.480 -0.000 0.000 0.263 107 M C 2.284 178.511 176.300 -0.122 0.000 1.065 107 M CA 1.113 56.408 55.300 -0.009 0.000 1.122 107 M CB -0.270 32.392 32.600 0.102 0.000 1.365 107 M HN 0.205 nan 8.290 nan 0.000 0.411 108 I N -0.758 119.601 120.570 -0.352 0.000 2.315 108 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 108 I C 1.909 177.917 176.117 -0.183 0.000 1.117 108 I CA 0.762 61.798 61.300 -0.440 0.000 1.404 108 I CB -0.359 37.310 38.000 -0.552 0.000 1.071 108 I HN 0.296 nan 8.210 nan 0.000 0.419 109 M N 0.425 119.945 119.600 -0.133 0.000 2.132 109 M HA -0.108 4.372 4.480 -0.000 0.000 0.263 109 M C 2.601 178.878 176.300 -0.039 0.000 1.065 109 M CA 1.739 56.994 55.300 -0.075 0.000 1.122 109 M CB -1.562 30.999 32.600 -0.065 0.000 1.365 109 M HN 0.243 nan 8.290 nan 0.000 0.411 110 A N -0.259 122.545 122.820 -0.026 0.000 1.933 110 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 110 A C 2.522 180.119 177.584 0.022 0.000 1.175 110 A CA 2.131 54.170 52.037 0.004 0.000 0.628 110 A CB -0.810 18.202 19.000 0.020 0.000 0.814 110 A HN 0.494 nan 8.150 nan 0.000 0.444 111 S N -0.642 115.079 115.700 0.035 0.000 2.383 111 S HA -0.122 4.348 4.470 -0.000 0.000 0.227 111 S C 1.948 176.577 174.600 0.047 0.000 1.026 111 S CA 1.445 59.691 58.200 0.077 0.000 0.981 111 S CB -0.206 63.095 63.200 0.169 0.000 0.818 111 S HN 0.723 nan 8.310 nan 0.000 0.472 112 E N 2.139 122.347 120.200 0.013 0.000 2.072 112 E HA -0.032 4.318 4.350 -0.000 0.000 0.191 112 E C 1.959 178.565 176.600 0.009 0.000 0.985 112 E CA 1.301 57.705 56.400 0.007 0.000 0.801 112 E CB -0.497 29.193 29.700 -0.016 0.000 0.750 112 E HN 0.385 nan 8.360 nan 0.000 0.452 113 A N 0.605 123.428 122.820 0.005 0.000 1.902 113 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 113 A C 2.212 179.803 177.584 0.011 0.000 1.181 113 A CA 1.553 53.593 52.037 0.005 0.000 0.623 113 A CB -0.894 18.107 19.000 0.003 0.000 0.818 113 A HN 0.405 nan 8.150 nan 0.000 0.443 114 L N -0.063 121.171 121.223 0.018 0.000 1.989 114 L HA -0.136 4.204 4.340 -0.000 0.000 0.211 114 L C 2.240 179.122 176.870 0.021 0.000 1.071 114 L CA 1.916 56.769 54.840 0.021 0.000 0.749 114 L CB -0.535 41.542 42.059 0.030 0.000 0.890 114 L HN 0.398 nan 8.230 nan 0.000 0.431 115 L N -0.918 120.321 121.223 0.027 0.000 2.201 115 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 115 L C 2.726 179.607 176.870 0.018 0.000 1.105 115 L CA 0.976 55.831 54.840 0.026 0.000 0.775 115 L CB -0.526 41.554 42.059 0.035 0.000 0.913 115 L HN 0.275 nan 8.230 nan 0.000 0.440 116 R N 0.110 120.619 120.500 0.014 0.000 2.115 116 R HA -0.154 4.186 4.340 -0.000 0.000 0.226 116 R C 2.256 178.561 176.300 0.008 0.000 1.100 116 R CA 1.110 57.216 56.100 0.010 0.000 0.980 116 R CB -0.071 30.233 30.300 0.006 0.000 0.875 116 R HN 0.267 nan 8.270 nan 0.000 0.445 117 K N 0.077 120.482 120.400 0.009 0.000 2.166 117 K HA -0.040 4.280 4.320 -0.000 0.000 0.201 117 K C 0.170 176.775 176.600 0.007 0.000 1.052 117 K CA 0.680 56.971 56.287 0.007 0.000 0.969 117 K CB 0.365 32.868 32.500 0.006 0.000 0.761 117 K HN -0.067 nan 8.250 nan 0.000 0.459 118 N N 0.322 119.027 118.700 0.010 0.000 2.648 118 N HA 0.226 4.966 4.740 -0.000 0.000 0.261 118 N C -2.598 172.920 175.510 0.012 0.000 1.138 118 N CA -2.057 50.998 53.050 0.009 0.000 0.804 118 N CB 1.781 40.273 38.487 0.009 0.000 1.237 118 N HN -0.157 nan 8.380 nan 0.000 0.532 119 P HA 0.029 nan 4.420 nan 0.000 0.222 119 P C -0.391 176.917 177.300 0.013 0.000 1.147 119 P CA 0.962 64.069 63.100 0.013 0.000 0.790 119 P CB 0.416 32.123 31.700 0.011 0.000 0.780 120 S N -0.227 115.480 115.700 0.010 0.000 2.128 120 S HA 0.248 4.718 4.470 -0.000 0.000 0.157 120 S C -2.459 172.146 174.600 0.008 0.000 1.650 120 S CA -0.944 57.262 58.200 0.009 0.000 1.269 120 S CB 0.259 63.463 63.200 0.006 0.000 1.227 120 S HN 0.114 nan 8.310 nan 0.000 0.405 121 P HA 0.189 nan 4.420 nan 0.000 0.271 121 P C 0.121 177.424 177.300 0.004 0.000 1.218 121 P CA -0.097 63.008 63.100 0.008 0.000 0.780 121 P CB 0.829 32.536 31.700 0.012 0.000 0.901 122 S N 2.093 117.793 115.700 0.002 0.000 2.624 122 S HA 0.165 4.635 4.470 -0.000 0.000 0.263 122 S C 1.451 176.050 174.600 -0.003 0.000 1.287 122 S CA -0.618 57.581 58.200 -0.001 0.000 0.990 122 S CB 1.030 64.229 63.200 -0.002 0.000 0.950 122 S HN 0.580 nan 8.310 nan 0.000 0.561 123 R N 0.414 120.911 120.500 -0.005 0.000 2.091 123 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 123 R C 0.960 177.254 176.300 -0.011 0.000 1.136 123 R CA 2.088 58.184 56.100 -0.007 0.000 0.959 123 R CB -0.667 29.628 30.300 -0.008 0.000 0.856 123 R HN 0.752 nan 8.270 nan 0.000 0.437 124 D N 0.348 120.742 120.400 -0.011 0.000 2.178 124 D HA -0.128 4.512 4.640 -0.000 0.000 0.202 124 D C 1.608 177.900 176.300 -0.013 0.000 0.974 124 D CA 1.176 55.168 54.000 -0.014 0.000 0.841 124 D CB -0.054 40.739 40.800 -0.012 0.000 0.953 124 D HN 0.466 nan 8.370 nan 0.000 0.478 125 E N -0.070 120.126 120.200 -0.008 0.000 2.208 125 E HA -0.042 4.308 4.350 -0.000 0.000 0.193 125 E C 2.206 178.804 176.600 -0.003 0.000 0.988 125 E CA 0.221 56.618 56.400 -0.005 0.000 0.828 125 E CB 0.177 29.877 29.700 -0.000 0.000 0.763 125 E HN 0.302 nan 8.360 nan 0.000 0.478 126 I N 1.209 121.778 120.570 -0.002 0.000 2.202 126 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 126 I C 2.239 178.351 176.117 -0.008 0.000 1.091 126 I CA 1.160 62.463 61.300 0.005 0.000 1.368 126 I CB -0.125 37.880 38.000 0.008 0.000 1.058 126 I HN -0.008 nan 8.210 nan 0.000 0.410 127 K N 0.908 121.292 120.400 -0.026 0.000 2.063 127 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 127 K C 2.246 178.813 176.600 -0.055 0.000 1.048 127 K CA 1.614 57.866 56.287 -0.058 0.000 0.928 127 K CB -0.331 32.130 32.500 -0.066 0.000 0.713 127 K HN 0.318 nan 8.250 nan 0.000 0.442 128 A N 1.445 124.245 122.820 -0.034 0.000 1.940 128 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 128 A C 2.324 179.896 177.584 -0.020 0.000 1.176 128 A CA 1.926 53.946 52.037 -0.028 0.000 0.631 128 A CB -0.578 18.412 19.000 -0.018 0.000 0.814 128 A HN 0.358 nan 8.150 nan 0.000 0.446 129 A N -0.907 121.907 122.820 -0.010 0.000 2.016 129 A HA 0.240 4.560 4.320 -0.000 0.000 0.217 129 A C 1.774 179.361 177.584 0.005 0.000 1.162 129 A CA 0.977 53.015 52.037 0.001 0.000 0.662 129 A CB -0.297 18.711 19.000 0.012 0.000 0.812 129 A HN 0.439 nan 8.150 nan 0.000 0.450 130 L N -0.878 120.344 121.223 -0.002 0.000 2.628 130 L HA 0.173 4.513 4.340 -0.000 0.000 0.229 130 L C 2.411 179.261 176.870 -0.034 0.000 1.137 130 L CA 0.352 55.196 54.840 0.006 0.000 0.909 130 L CB -0.105 41.971 42.059 0.029 0.000 1.137 130 L HN 0.377 nan 8.230 nan 0.000 0.470 131 A N 0.646 123.436 122.820 -0.050 0.000 2.024 131 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 131 A C 2.097 179.658 177.584 -0.039 0.000 1.164 131 A CA 1.845 53.840 52.037 -0.071 0.000 0.643 131 A CB -0.602 18.367 19.000 -0.052 0.000 0.806 131 A HN 0.445 nan 8.150 nan 0.000 0.451 132 G N -1.239 107.557 108.800 -0.007 0.000 3.189 132 G HA2 0.133 4.093 3.960 -0.000 0.000 0.225 132 G HA3 0.133 4.093 3.960 -0.000 0.000 0.225 132 G C 0.205 175.131 174.900 0.043 0.000 1.159 132 G CA -0.414 44.695 45.100 0.016 0.000 0.763 132 G HN 0.421 nan 8.290 nan 0.000 0.549 133 N N 1.095 119.830 118.700 0.058 0.000 2.457 133 N HA 0.344 5.084 4.740 -0.000 0.000 0.250 133 N C -0.661 174.965 175.510 0.193 0.000 0.982 133 N CA -0.185 52.929 53.050 0.107 0.000 0.941 133 N CB 2.000 40.553 38.487 0.110 0.000 1.120 133 N HN 0.044 nan 8.380 nan 0.000 0.505 134 L N 1.547 122.882 121.223 0.187 0.000 2.334 134 L HA 0.451 4.791 4.340 -0.000 0.000 0.277 134 L C 0.286 177.277 176.870 0.202 0.000 1.075 134 L CA -0.627 54.363 54.840 0.249 0.000 0.804 134 L CB 1.409 43.567 42.059 0.165 0.000 1.174 134 L HN 0.472 nan 8.230 nan 0.000 0.438 135 C N 2.963 122.335 119.300 0.120 0.000 2.547 135 C HA 0.506 4.966 4.460 -0.000 0.000 0.313 135 C C 0.906 175.792 174.990 -0.174 0.000 1.191 135 C CA -0.598 58.389 59.018 -0.051 0.000 1.474 135 C CB 1.776 29.431 27.740 -0.141 0.000 2.081 135 C HN 0.989 nan 8.230 nan 0.000 0.476 136 R N 2.346 122.796 120.500 -0.083 0.000 2.282 136 R HA 0.279 4.619 4.340 -0.000 0.000 0.195 136 R C 1.497 177.737 176.300 -0.100 0.000 0.909 136 R CA 1.259 57.307 56.100 -0.087 0.000 1.039 136 R CB -0.539 29.742 30.300 -0.032 0.000 1.015 136 R HN 0.884 nan 8.270 nan 0.000 0.513 137 C N -1.115 118.132 119.300 -0.090 0.000 2.507 137 C HA 0.095 4.555 4.460 -0.000 0.000 0.280 137 C C 2.309 177.246 174.990 -0.089 0.000 1.345 137 C CA 1.100 60.079 59.018 -0.066 0.000 1.736 137 C CB -0.237 27.490 27.740 -0.022 0.000 2.060 137 C HN 0.657 nan 8.230 nan 0.000 0.498 138 T N -2.568 111.901 114.554 -0.141 0.000 3.051 138 T HA 0.304 4.654 4.350 -0.000 0.000 0.255 138 T C 1.633 176.247 174.700 -0.143 0.000 1.085 138 T CA 1.290 63.316 62.100 -0.123 0.000 1.109 138 T CB -0.171 68.640 68.868 -0.096 0.000 0.921 138 T HN 0.878 nan 8.240 nan 0.000 0.488 139 G N 0.861 109.508 108.800 -0.255 0.000 2.155 139 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.257 139 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.257 139 G C 0.583 175.460 174.900 -0.039 0.000 0.983 139 G CA 0.488 45.492 45.100 -0.160 0.000 0.676 139 G HN 0.626 nan 8.290 nan 0.000 0.528 140 Y N -3.673 116.634 120.300 0.011 0.000 4.138 140 Y HA -0.373 4.177 4.550 -0.000 0.000 0.347 140 Y C 2.596 178.485 175.900 -0.018 0.000 1.116 140 Y CA 1.761 59.864 58.100 0.005 0.000 2.132 140 Y CB -1.838 36.629 38.460 0.012 0.000 0.967 140 Y HN 0.437 nan 8.280 nan 0.000 0.470 141 V N 0.226 120.206 119.914 0.109 0.000 2.250 141 V HA -0.367 3.753 4.120 -0.000 0.000 0.250 141 V C 2.116 178.210 176.094 0.000 0.000 1.060 141 V CA 2.663 64.992 62.300 0.048 0.000 1.030 141 V CB -0.491 31.346 31.823 0.023 0.000 0.643 141 V HN 0.460 nan 8.190 nan 0.000 0.445 142 K N -0.783 119.600 120.400 -0.029 0.000 2.432 142 K HA 0.124 4.444 4.320 -0.000 0.000 0.196 142 K C 1.901 178.404 176.600 -0.162 0.000 1.038 142 K CA 0.682 56.919 56.287 -0.083 0.000 0.986 142 K CB -0.090 32.363 32.500 -0.078 0.000 0.782 142 K HN 0.449 nan 8.250 nan 0.000 0.485 143 I N 0.753 121.255 120.570 -0.114 0.000 2.286 143 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 143 I C 2.045 178.051 176.117 -0.186 0.000 1.104 143 I CA 1.117 62.292 61.300 -0.209 0.000 1.397 143 I CB -0.121 37.915 38.000 0.060 0.000 1.072 143 I HN 0.088 nan 8.210 nan 0.000 0.417 144 I N 0.763 121.300 120.570 -0.055 0.000 2.208 144 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 144 I C 2.297 178.366 176.117 -0.081 0.000 1.097 144 I CA 1.241 62.516 61.300 -0.042 0.000 1.363 144 I CB -0.352 37.643 38.000 -0.009 0.000 1.051 144 I HN 0.134 nan 8.210 nan 0.000 0.413 145 K N 0.579 120.921 120.400 -0.097 0.000 2.211 145 K HA -0.012 4.308 4.320 -0.000 0.000 0.203 145 K C 2.183 178.698 176.600 -0.141 0.000 1.050 145 K CA 0.888 57.117 56.287 -0.097 0.000 0.945 145 K CB -0.705 31.742 32.500 -0.087 0.000 0.732 145 K HN 0.200 nan 8.250 nan 0.000 0.451 146 S N 0.604 116.143 115.700 -0.268 0.000 2.368 146 S HA -0.080 4.390 4.470 -0.000 0.000 0.224 146 S C 2.106 176.591 174.600 -0.192 0.000 1.029 146 S CA 1.136 59.120 58.200 -0.360 0.000 0.988 146 S CB -0.235 62.379 63.200 -0.977 0.000 0.838 146 S HN 0.008 nan 8.310 nan 0.000 0.462 147 V N 1.981 121.803 119.914 -0.153 0.000 2.358 147 V HA -0.162 3.958 4.120 -0.000 0.000 0.246 147 V C 2.314 178.413 176.094 0.009 0.000 1.047 147 V CA 1.601 63.910 62.300 0.015 0.000 1.035 147 V CB -0.691 31.164 31.823 0.054 0.000 0.658 147 V HN 0.476 nan 8.190 nan 0.000 0.452 148 E N 0.006 120.194 120.200 -0.020 0.000 2.051 148 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 148 E C 2.307 178.903 176.600 -0.006 0.000 0.991 148 E CA 1.877 58.271 56.400 -0.010 0.000 0.799 148 E CB -0.340 29.348 29.700 -0.019 0.000 0.748 148 E HN 0.563 nan 8.360 nan 0.000 0.449 149 T N 0.914 115.457 114.554 -0.019 0.000 2.684 149 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 149 T C 1.992 176.700 174.700 0.014 0.000 1.036 149 T CA 1.346 63.441 62.100 -0.009 0.000 1.148 149 T CB -0.261 68.593 68.868 -0.024 0.000 0.863 149 T HN 0.267 nan 8.240 nan 0.000 0.436 150 A N 1.360 124.198 122.820 0.031 0.000 1.902 150 A HA 0.183 4.503 4.320 -0.000 0.000 0.217 150 A C 2.652 180.261 177.584 0.043 0.000 1.181 150 A CA 1.802 53.873 52.037 0.056 0.000 0.623 150 A CB -1.102 17.960 19.000 0.103 0.000 0.818 150 A HN 0.505 nan 8.150 nan 0.000 0.443 151 A N -0.037 122.805 122.820 0.036 0.000 1.883 151 A HA 0.119 4.439 4.320 -0.000 0.000 0.217 151 A C 2.515 180.110 177.584 0.020 0.000 1.186 151 A CA 2.235 54.289 52.037 0.028 0.000 0.624 151 A CB -1.047 17.967 19.000 0.023 0.000 0.822 151 A HN 1.068 nan 8.150 nan 0.000 0.444 152 A N -0.273 122.556 122.820 0.015 0.000 1.902 152 A HA 0.183 4.503 4.320 -0.000 0.000 0.217 152 A C 2.502 180.094 177.584 0.013 0.000 1.181 152 A CA 2.053 54.096 52.037 0.011 0.000 0.623 152 A CB -0.990 18.014 19.000 0.006 0.000 0.818 152 A HN 1.064 nan 8.150 nan 0.000 0.443 153 A N -0.150 122.680 122.820 0.017 0.000 1.902 153 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 153 A C 2.227 179.823 177.584 0.019 0.000 1.181 153 A CA 1.560 53.608 52.037 0.019 0.000 0.623 153 A CB -0.433 18.583 19.000 0.025 0.000 0.818 153 A HN 0.546 nan 8.150 nan 0.000 0.443 154 R N -0.632 119.882 120.500 0.022 0.000 2.115 154 R HA 0.041 4.381 4.340 -0.000 0.000 0.230 154 R C 1.897 178.206 176.300 0.015 0.000 1.111 154 R CA 1.222 57.334 56.100 0.020 0.000 0.976 154 R CB -0.400 29.914 30.300 0.023 0.000 0.870 154 R HN 0.494 nan 8.270 nan 0.000 0.445 155 L N 0.171 121.402 121.223 0.014 0.000 2.217 155 L HA -0.110 4.230 4.340 -0.000 0.000 0.211 155 L C 2.258 179.133 176.870 0.009 0.000 1.107 155 L CA 0.661 55.507 54.840 0.011 0.000 0.783 155 L CB -0.239 41.826 42.059 0.010 0.000 0.919 155 L HN 0.435 nan 8.230 nan 0.000 0.442 156 C N -2.276 117.029 119.300 0.009 0.000 2.754 156 C HA 0.182 4.642 4.460 -0.000 0.000 0.276 156 C C 1.192 176.187 174.990 0.008 0.000 1.264 156 C CA -0.820 58.203 59.018 0.008 0.000 1.700 156 C CB -1.153 26.591 27.740 0.007 0.000 1.885 156 C HN 0.416 nan 8.230 nan 0.000 0.607 157 E N 0.000 120.206 120.200 0.010 0.000 2.725 157 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 157 E CA 0.000 56.406 56.400 0.010 0.000 0.976 157 E CB 0.000 29.707 29.700 0.011 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440