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 2x9s_1_O DATA FIRST_RESID 1 DATA SEQUENCE MIQPQTYLEV ADNTGARKIM CIRVLKGSNA KYATVGDVIV ASVKEAIPRG DATA SEQUENCE AVKEGDVVKA VVVRTKKEIK RPDGSAIRFD DNAAVIINNQ LEPRGTRVFG DATA SEQUENCE PVARELREKG FMKIVSLAPE VL 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 0.000 176.342 176.300 0.071 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.026 0.000 0.988 1 M CB 0.000 32.468 32.600 -0.221 0.000 1.302 2 I N 3.421 124.074 120.570 0.138 0.000 2.498 2 I HA 0.547 4.717 4.170 0.000 0.000 0.290 2 I C -0.392 175.820 176.117 0.159 0.000 1.032 2 I CA -0.215 61.158 61.300 0.121 0.000 1.073 2 I CB 2.172 40.218 38.000 0.076 0.000 1.251 2 I HN 0.728 nan 8.210 nan 0.000 0.426 3 Q N 6.996 126.876 119.800 0.134 0.000 2.544 3 Q HA 0.661 5.001 4.340 0.000 0.000 0.291 3 Q C -2.962 173.075 176.000 0.062 0.000 1.068 3 Q CA -2.084 53.775 55.803 0.093 0.000 0.785 3 Q CB 2.346 31.146 28.738 0.103 0.000 1.481 3 Q HN 0.253 nan 8.270 nan 0.000 0.430 4 P HA -0.060 nan 4.420 nan 0.000 0.267 4 P C -0.333 176.997 177.300 0.050 0.000 1.205 4 P CA 0.658 63.778 63.100 0.034 0.000 0.765 4 P CB 1.287 32.995 31.700 0.013 0.000 0.828 5 Q N -0.244 119.600 119.800 0.074 0.000 5.280 5 Q HA -0.093 4.247 4.340 0.000 0.000 0.258 5 Q C -0.145 175.940 176.000 0.142 0.000 0.840 5 Q CA 1.483 57.342 55.803 0.093 0.000 0.910 5 Q CB -2.259 26.511 28.738 0.055 0.000 0.615 5 Q HN 0.520 nan 8.270 nan 0.000 1.075 6 T N 1.197 115.830 114.554 0.131 0.000 2.926 6 T HA 0.296 4.646 4.350 0.000 0.000 0.307 6 T C -0.372 174.486 174.700 0.263 0.000 1.059 6 T CA 0.272 62.465 62.100 0.156 0.000 1.122 6 T CB 0.161 69.097 68.868 0.113 0.000 0.972 6 T HN 0.114 nan 8.240 nan 0.000 0.545 7 Y N 2.448 122.754 120.300 0.009 0.000 2.330 7 Y HA 0.464 5.014 4.550 0.000 0.000 0.336 7 Y C -0.188 175.711 175.900 -0.001 0.000 1.036 7 Y CA -1.458 56.643 58.100 0.002 0.000 1.125 7 Y CB 0.883 39.343 38.460 0.000 0.000 1.194 7 Y HN 0.281 nan 8.280 nan 0.000 0.469 8 L N 3.235 124.457 121.223 -0.002 0.000 2.346 8 L HA 0.374 4.714 4.340 0.000 0.000 0.274 8 L C -0.202 176.636 176.870 -0.053 0.000 1.007 8 L CA -1.184 53.645 54.840 -0.018 0.000 0.818 8 L CB 1.760 43.794 42.059 -0.042 0.000 1.284 8 L HN 0.570 nan 8.230 nan 0.000 0.424 9 E N 1.856 122.039 120.200 -0.029 0.000 2.259 9 E HA 0.345 4.695 4.350 0.000 0.000 0.281 9 E C -0.650 175.920 176.600 -0.050 0.000 1.027 9 E CA -0.475 55.903 56.400 -0.038 0.000 0.838 9 E CB 1.411 31.097 29.700 -0.022 0.000 1.066 9 E HN 0.359 nan 8.360 nan 0.000 0.401 10 V N 2.237 122.120 119.914 -0.053 0.000 2.498 10 V HA 0.730 4.850 4.120 0.000 0.000 0.279 10 V C 0.126 176.222 176.094 0.003 0.000 1.048 10 V CA -0.097 62.182 62.300 -0.035 0.000 0.967 10 V CB 0.950 32.752 31.823 -0.035 0.000 0.988 10 V HN 0.765 nan 8.190 nan 0.000 0.473 11 A N 4.862 127.704 122.820 0.035 0.000 3.056 11 A HA 0.746 5.066 4.320 0.000 0.000 0.328 11 A C -0.243 177.480 177.584 0.232 0.000 1.233 11 A CA 0.001 52.123 52.037 0.141 0.000 0.965 11 A CB -0.809 18.226 19.000 0.059 0.000 1.123 11 A HN 1.328 nan 8.150 nan 0.000 0.502 12 D N -1.163 119.455 120.400 0.363 0.000 2.926 12 D HA -0.009 4.631 4.640 0.000 0.000 0.282 12 D C -0.569 175.981 176.300 0.416 0.000 1.201 12 D CA -0.488 53.695 54.000 0.304 0.000 0.735 12 D CB -0.334 40.510 40.800 0.074 0.000 1.257 12 D HN 0.085 nan 8.370 nan 0.000 0.428 13 N N -1.405 117.487 118.700 0.321 0.000 2.362 13 N HA 0.025 4.765 4.740 0.000 0.000 0.204 13 N C 0.908 176.481 175.510 0.105 0.000 1.166 13 N CA 0.420 53.617 53.050 0.246 0.000 0.831 13 N CB -0.472 38.146 38.487 0.218 0.000 1.008 13 N HN 0.532 nan 8.380 nan 0.000 0.472 14 T N -4.213 110.385 114.554 0.073 0.000 3.202 14 T HA 0.092 4.442 4.350 0.000 0.000 0.267 14 T C 1.663 176.375 174.700 0.021 0.000 1.183 14 T CA 0.577 62.696 62.100 0.033 0.000 1.055 14 T CB -0.854 68.024 68.868 0.016 0.000 0.898 14 T HN 0.488 nan 8.240 nan 0.000 0.555 15 G N 0.892 109.708 108.800 0.027 0.000 2.304 15 G HA2 -0.145 3.815 3.960 0.000 0.000 0.252 15 G HA3 -0.145 3.815 3.960 0.000 0.000 0.252 15 G C 0.403 175.297 174.900 -0.010 0.000 1.014 15 G CA -0.062 45.042 45.100 0.007 0.000 0.619 15 G HN 1.281 nan 8.290 nan 0.000 0.525 16 A N -0.263 122.549 122.820 -0.013 0.000 2.386 16 A HA 0.769 5.089 4.320 0.000 0.000 0.248 16 A C 1.357 178.915 177.584 -0.043 0.000 1.082 16 A CA 0.902 52.919 52.037 -0.032 0.000 0.789 16 A CB 0.524 19.501 19.000 -0.037 0.000 1.025 16 A HN 0.252 nan 8.150 nan 0.000 0.490 17 R N -0.207 120.259 120.500 -0.057 0.000 2.243 17 R HA 0.249 4.589 4.340 0.000 0.000 0.193 17 R C -0.356 175.898 176.300 -0.077 0.000 0.933 17 R CA 0.995 57.056 56.100 -0.064 0.000 1.105 17 R CB 0.166 30.434 30.300 -0.053 0.000 1.169 17 R HN 0.780 nan 8.270 nan 0.000 0.599 18 K N 0.803 121.139 120.400 -0.106 0.000 2.535 18 K HA 0.436 4.756 4.320 0.000 0.000 0.251 18 K C -0.782 175.652 176.600 -0.278 0.000 0.942 18 K CA -0.442 55.737 56.287 -0.181 0.000 0.798 18 K CB 2.794 35.189 32.500 -0.174 0.000 1.267 18 K HN 0.013 nan 8.250 nan 0.000 0.434 19 I N -0.833 119.550 120.570 -0.311 0.000 2.846 19 I HA 0.597 4.767 4.170 0.000 0.000 0.307 19 I C -0.792 175.070 176.117 -0.426 0.000 1.053 19 I CA -1.125 59.993 61.300 -0.303 0.000 1.050 19 I CB 2.166 40.069 38.000 -0.162 0.000 1.239 19 I HN 0.556 nan 8.210 nan 0.000 0.439 20 M N 5.105 124.514 119.600 -0.317 0.000 2.243 20 M HA 0.386 4.866 4.480 0.000 0.000 0.324 20 M C -0.841 175.435 176.300 -0.040 0.000 1.031 20 M CA -0.488 54.711 55.300 -0.168 0.000 0.949 20 M CB 1.541 34.128 32.600 -0.022 0.000 1.615 20 M HN 0.987 nan 8.290 nan 0.000 0.430 21 C N 6.043 125.350 119.300 0.012 0.000 2.634 21 C HA 0.148 4.608 4.460 0.000 0.000 0.418 21 C C 1.432 176.436 174.990 0.022 0.000 1.373 21 C CA -0.334 58.692 59.018 0.015 0.000 1.756 21 C CB -0.475 27.285 27.740 0.033 0.000 2.589 21 C HN 0.935 nan 8.230 nan 0.000 0.602 22 I N 3.482 124.058 120.570 0.009 0.000 3.616 22 I HA 0.261 4.431 4.170 0.000 0.000 0.296 22 I C 0.932 177.053 176.117 0.006 0.000 1.226 22 I CA 0.878 62.184 61.300 0.009 0.000 1.394 22 I CB -0.665 37.336 38.000 0.003 0.000 1.171 22 I HN 0.823 nan 8.210 nan 0.000 0.442 23 R N 0.254 120.757 120.500 0.005 0.000 2.739 23 R HA 0.371 4.711 4.340 0.000 0.000 0.266 23 R C -1.810 174.493 176.300 0.004 0.000 1.044 23 R CA -0.498 55.602 56.100 0.001 0.000 0.885 23 R CB 1.627 31.927 30.300 -0.001 0.000 1.260 23 R HN -0.201 nan 8.270 nan 0.000 0.477 24 V N 4.466 124.382 119.914 0.003 0.000 2.394 24 V HA 0.435 4.555 4.120 0.000 0.000 0.282 24 V C -0.047 176.054 176.094 0.011 0.000 1.031 24 V CA -0.502 61.805 62.300 0.012 0.000 0.881 24 V CB 1.318 33.151 31.823 0.017 0.000 0.982 24 V HN 0.840 nan 8.190 nan 0.000 0.451 25 L N 5.382 126.617 121.223 0.019 0.000 2.855 25 L HA 0.245 4.585 4.340 0.000 0.000 0.245 25 L C 1.486 178.371 176.870 0.026 0.000 1.276 25 L CA 0.184 55.037 54.840 0.021 0.000 1.118 25 L CB -0.732 41.343 42.059 0.027 0.000 1.444 25 L HN 0.818 nan 8.230 nan 0.000 0.440 26 K N 0.111 120.526 120.400 0.024 0.000 3.502 26 K HA 0.248 4.568 4.320 0.000 0.000 0.163 26 K C 1.262 177.873 176.600 0.017 0.000 1.142 26 K CA 0.304 56.607 56.287 0.027 0.000 1.539 26 K CB -0.208 32.311 32.500 0.033 0.000 2.125 26 K HN 0.269 nan 8.250 nan 0.000 0.491 27 G N 0.230 109.037 108.800 0.012 0.000 2.466 27 G HA2 -0.115 3.845 3.960 0.000 0.000 0.279 27 G HA3 -0.115 3.845 3.960 0.000 0.000 0.279 27 G C 0.550 175.450 174.900 0.001 0.000 1.410 27 G CA 0.433 45.537 45.100 0.006 0.000 1.065 27 G HN 0.507 nan 8.290 nan 0.000 0.547 28 S N -1.046 114.653 115.700 -0.002 0.000 2.597 28 S HA 0.098 4.568 4.470 0.000 0.000 0.224 28 S C 0.730 175.323 174.600 -0.012 0.000 0.955 28 S CA 0.499 58.696 58.200 -0.005 0.000 0.933 28 S CB -0.156 63.042 63.200 -0.003 0.000 0.788 28 S HN 0.873 nan 8.310 nan 0.000 0.488 29 N N 0.252 118.942 118.700 -0.017 0.000 2.425 29 N HA 0.114 4.854 4.740 0.000 0.000 0.237 29 N C -0.422 175.060 175.510 -0.047 0.000 1.406 29 N CA 0.038 53.070 53.050 -0.031 0.000 1.198 29 N CB -0.569 37.902 38.487 -0.028 0.000 1.331 29 N HN 0.289 nan 8.380 nan 0.000 0.550 30 A N 1.234 124.031 122.820 -0.038 0.000 2.524 30 A HA 0.224 4.544 4.320 0.000 0.000 0.250 30 A C 1.226 178.737 177.584 -0.121 0.000 1.078 30 A CA 0.009 52.018 52.037 -0.047 0.000 0.761 30 A CB 0.521 19.516 19.000 -0.009 0.000 1.012 30 A HN 0.342 nan 8.150 nan 0.000 0.500 31 K N 1.035 121.304 120.400 -0.218 0.000 1.984 31 K HA -0.051 4.269 4.320 0.000 0.000 0.209 31 K C -0.412 175.795 176.600 -0.656 0.000 1.046 31 K CA 1.530 57.484 56.287 -0.556 0.000 0.934 31 K CB -0.177 31.778 32.500 -0.909 0.000 0.717 31 K HN 0.804 nan 8.250 nan 0.000 0.438 32 Y N -1.196 119.114 120.300 0.016 0.000 2.633 32 Y HA 0.626 5.176 4.550 0.000 0.000 0.339 32 Y C -0.469 175.443 175.900 0.019 0.000 1.045 32 Y CA -1.724 56.387 58.100 0.018 0.000 1.098 32 Y CB 1.389 39.861 38.460 0.019 0.000 1.296 32 Y HN -0.121 nan 8.280 nan 0.000 0.494 33 A N 0.417 123.353 122.820 0.193 0.000 2.374 33 A HA 0.819 5.139 4.320 0.000 0.000 0.317 33 A C -0.436 177.206 177.584 0.097 0.000 1.094 33 A CA -0.473 51.631 52.037 0.112 0.000 0.765 33 A CB 1.792 20.833 19.000 0.068 0.000 1.268 33 A HN 0.751 nan 8.150 nan 0.000 0.438 34 T N -0.346 114.251 114.554 0.071 0.000 2.693 34 T HA 0.493 4.843 4.350 0.000 0.000 0.278 34 T C -0.646 174.076 174.700 0.036 0.000 0.994 34 T CA -0.293 61.840 62.100 0.054 0.000 1.033 34 T CB 0.831 69.733 68.868 0.056 0.000 1.342 34 T HN 0.906 nan 8.240 nan 0.000 0.538 35 V N 2.228 122.164 119.914 0.037 0.000 2.583 35 V HA 0.331 4.451 4.120 0.000 0.000 0.302 35 V C 1.880 177.993 176.094 0.031 0.000 1.033 35 V CA 1.490 63.802 62.300 0.020 0.000 1.194 35 V CB -0.306 31.550 31.823 0.055 0.000 0.879 35 V HN 1.349 nan 8.190 nan 0.000 0.482 36 G N 3.319 112.113 108.800 -0.010 0.000 2.234 36 G HA2 -0.189 3.771 3.960 0.000 0.000 0.235 36 G HA3 -0.189 3.771 3.960 0.000 0.000 0.235 36 G C 0.004 174.964 174.900 0.101 0.000 0.997 36 G CA 0.095 45.236 45.100 0.067 0.000 0.623 36 G HN 0.660 nan 8.290 nan 0.000 0.514 37 D N 0.206 120.634 120.400 0.047 0.000 2.329 37 D HA 0.540 5.180 4.640 0.000 0.000 0.246 37 D C 0.414 176.725 176.300 0.018 0.000 1.111 37 D CA 0.011 54.047 54.000 0.060 0.000 0.941 37 D CB 1.996 42.828 40.800 0.053 0.000 1.169 37 D HN 0.159 nan 8.370 nan 0.000 0.441 38 V N 1.802 121.743 119.914 0.045 0.000 2.581 38 V HA 0.503 4.623 4.120 0.000 0.000 0.303 38 V C 0.394 176.496 176.094 0.013 0.000 1.041 38 V CA -0.703 61.609 62.300 0.021 0.000 0.907 38 V CB 1.584 33.448 31.823 0.068 0.000 0.994 38 V HN 0.388 nan 8.190 nan 0.000 0.442 39 I N 1.511 122.078 120.570 -0.005 0.000 3.042 39 I HA 0.816 4.986 4.170 0.000 0.000 0.310 39 I C -0.969 175.144 176.117 -0.006 0.000 1.117 39 I CA -1.047 60.252 61.300 -0.002 0.000 1.003 39 I CB 2.342 40.339 38.000 -0.005 0.000 1.228 39 I HN 0.258 nan 8.210 nan 0.000 0.443 40 V N 2.852 122.764 119.914 -0.004 0.000 2.532 40 V HA 0.906 5.026 4.120 0.000 0.000 0.295 40 V C 0.397 176.483 176.094 -0.013 0.000 1.041 40 V CA -0.037 62.260 62.300 -0.006 0.000 0.926 40 V CB 1.142 32.964 31.823 -0.002 0.000 0.992 40 V HN 1.052 nan 8.190 nan 0.000 0.457 41 A N 2.839 125.646 122.820 -0.021 0.000 2.602 41 A HA 0.839 5.159 4.320 0.000 0.000 0.290 41 A C -0.754 176.808 177.584 -0.036 0.000 1.114 41 A CA -0.505 51.513 52.037 -0.031 0.000 0.683 41 A CB 1.972 20.942 19.000 -0.050 0.000 1.281 41 A HN 0.733 nan 8.150 nan 0.000 0.416 42 S N -0.130 115.541 115.700 -0.049 0.000 2.454 42 S HA 0.558 5.028 4.470 0.000 0.000 0.306 42 S C -0.670 173.881 174.600 -0.083 0.000 1.100 42 S CA -0.419 57.753 58.200 -0.047 0.000 1.087 42 S CB 0.959 64.144 63.200 -0.026 0.000 1.019 42 S HN 1.037 nan 8.310 nan 0.000 0.480 43 V N 6.881 126.755 119.914 -0.068 0.000 2.470 43 V HA 0.220 4.340 4.120 0.000 0.000 0.276 43 V C 0.973 177.015 176.094 -0.086 0.000 1.040 43 V CA 0.056 62.306 62.300 -0.084 0.000 1.008 43 V CB 0.947 32.737 31.823 -0.055 0.000 0.990 43 V HN 0.836 nan 8.190 nan 0.000 0.477 44 K N 3.425 123.741 120.400 -0.139 0.000 2.308 44 K HA 0.180 4.500 4.320 0.000 0.000 0.197 44 K C 0.473 177.043 176.600 -0.049 0.000 1.049 44 K CA 0.532 56.760 56.287 -0.099 0.000 0.991 44 K CB 0.481 32.867 32.500 -0.190 0.000 0.836 44 K HN 0.947 nan 8.250 nan 0.000 0.500 45 E N -0.804 119.356 120.200 -0.066 0.000 2.378 45 E HA 0.660 5.010 4.350 0.000 0.000 0.283 45 E C -1.551 175.023 176.600 -0.042 0.000 0.979 45 E CA -1.004 55.375 56.400 -0.034 0.000 0.795 45 E CB 1.828 31.521 29.700 -0.012 0.000 1.221 45 E HN -0.062 nan 8.360 nan 0.000 0.428 46 A N 2.884 125.686 122.820 -0.030 0.000 2.574 46 A HA 0.561 4.881 4.320 0.000 0.000 0.297 46 A C -0.858 176.712 177.584 -0.022 0.000 1.062 46 A CA -0.838 51.181 52.037 -0.029 0.000 0.686 46 A CB 1.090 20.074 19.000 -0.027 0.000 1.285 46 A HN 0.652 nan 8.150 nan 0.000 0.403 47 I N 2.648 123.204 120.570 -0.024 0.000 2.648 47 I HA 0.100 4.270 4.170 0.000 0.000 0.284 47 I C -1.067 175.042 176.117 -0.013 0.000 1.153 47 I CA -0.817 60.471 61.300 -0.020 0.000 1.426 47 I CB 0.659 38.644 38.000 -0.025 0.000 1.381 47 I HN 0.630 nan 8.210 nan 0.000 0.571 48 P HA -0.274 nan 4.420 nan 0.000 0.255 48 P C -0.253 177.044 177.300 -0.005 0.000 0.840 48 P CA 1.388 64.484 63.100 -0.007 0.000 1.096 48 P CB -0.049 31.647 31.700 -0.005 0.000 0.790 49 R N 0.795 121.293 120.500 -0.002 0.000 3.235 49 R HA 0.479 4.819 4.340 0.000 0.000 0.232 49 R C 0.399 176.699 176.300 0.001 0.000 1.475 49 R CA 0.032 56.132 56.100 -0.001 0.000 1.405 49 R CB -0.817 29.483 30.300 0.000 0.000 1.266 49 R HN 0.312 nan 8.270 nan 0.000 0.650 50 G N 0.101 108.901 108.800 0.000 0.000 2.557 50 G HA2 0.432 4.392 3.960 0.000 0.000 0.302 50 G HA3 0.432 4.392 3.960 0.000 0.000 0.302 50 G C 0.439 175.340 174.900 0.003 0.000 1.311 50 G CA -0.329 44.773 45.100 0.003 0.000 1.030 50 G HN 0.425 nan 8.290 nan 0.000 0.509 51 A N -1.459 121.364 122.820 0.005 0.000 2.239 51 A HA 0.434 4.754 4.320 0.000 0.000 0.209 51 A C 0.462 178.046 177.584 -0.001 0.000 1.171 51 A CA 0.648 52.687 52.037 0.003 0.000 0.768 51 A CB -0.275 18.729 19.000 0.005 0.000 0.790 51 A HN 0.538 nan 8.150 nan 0.000 0.478 52 V N 0.486 120.398 119.914 -0.003 0.000 2.841 52 V HA 0.428 4.548 4.120 0.000 0.000 0.310 52 V C -0.933 175.154 176.094 -0.011 0.000 1.090 52 V CA -1.162 61.133 62.300 -0.008 0.000 0.930 52 V CB 2.151 33.967 31.823 -0.013 0.000 1.014 52 V HN 0.189 nan 8.190 nan 0.000 0.425 53 K N 1.698 122.091 120.400 -0.012 0.000 2.267 53 K HA 0.540 4.861 4.320 0.000 0.000 0.246 53 K C -0.317 176.273 176.600 -0.016 0.000 0.954 53 K CA -0.772 55.508 56.287 -0.012 0.000 0.824 53 K CB 1.952 34.447 32.500 -0.008 0.000 1.167 53 K HN 0.719 nan 8.250 nan 0.000 0.431 54 E N 0.148 120.339 120.200 -0.016 0.000 2.465 54 E HA 0.153 4.503 4.350 0.000 0.000 0.260 54 E C 0.645 177.237 176.600 -0.014 0.000 0.980 54 E CA 0.910 57.299 56.400 -0.018 0.000 0.927 54 E CB 0.123 29.816 29.700 -0.012 0.000 0.934 54 E HN 0.850 nan 8.360 nan 0.000 0.459 55 G N 3.423 112.213 108.800 -0.017 0.000 2.201 55 G HA2 -0.192 3.768 3.960 0.000 0.000 0.212 55 G HA3 -0.192 3.768 3.960 0.000 0.000 0.212 55 G C -0.323 174.569 174.900 -0.013 0.000 0.994 55 G CA -0.396 44.697 45.100 -0.012 0.000 0.644 55 G HN 0.551 nan 8.290 nan 0.000 0.508 56 D N 1.030 121.420 120.400 -0.017 0.000 2.371 56 D HA 0.410 5.050 4.640 0.000 0.000 0.256 56 D C 0.622 176.911 176.300 -0.018 0.000 1.193 56 D CA 0.051 54.042 54.000 -0.016 0.000 0.881 56 D CB 1.731 42.521 40.800 -0.016 0.000 1.143 56 D HN 0.128 nan 8.370 nan 0.000 0.473 57 V N 4.031 123.937 119.914 -0.013 0.000 2.387 57 V HA 0.183 4.303 4.120 0.000 0.000 0.260 57 V C 0.690 176.776 176.094 -0.013 0.000 1.054 57 V CA -0.245 62.047 62.300 -0.013 0.000 0.967 57 V CB 0.489 32.307 31.823 -0.007 0.000 1.036 57 V HN 0.382 nan 8.190 nan 0.000 0.481 58 V N 3.311 123.214 119.914 -0.019 0.000 3.181 58 V HA 0.745 4.865 4.120 0.000 0.000 0.314 58 V C -0.432 175.652 176.094 -0.017 0.000 1.173 58 V CA -1.212 61.078 62.300 -0.017 0.000 1.052 58 V CB 2.268 34.078 31.823 -0.022 0.000 1.123 58 V HN 0.612 nan 8.190 nan 0.000 0.454 59 K N 0.370 120.762 120.400 -0.014 0.000 2.123 59 K HA 0.927 5.247 4.320 0.000 0.000 0.248 59 K C -0.576 176.007 176.600 -0.028 0.000 0.969 59 K CA 0.033 56.312 56.287 -0.013 0.000 0.882 59 K CB 1.862 34.363 32.500 0.002 0.000 1.080 59 K HN 1.313 nan 8.250 nan 0.000 0.441 60 A N 0.556 123.352 122.820 -0.040 0.000 2.608 60 A HA 0.532 4.852 4.320 0.000 0.000 0.292 60 A C -1.920 175.599 177.584 -0.108 0.000 1.066 60 A CA -0.661 51.333 52.037 -0.072 0.000 0.676 60 A CB 1.679 20.637 19.000 -0.070 0.000 1.277 60 A HN 0.419 nan 8.150 nan 0.000 0.413 61 V N 1.946 121.746 119.914 -0.190 0.000 2.444 61 V HA 0.557 4.677 4.120 0.000 0.000 0.294 61 V C -0.398 175.542 176.094 -0.256 0.000 1.022 61 V CA -0.515 61.605 62.300 -0.301 0.000 0.850 61 V CB 1.359 32.765 31.823 -0.695 0.000 0.992 61 V HN 1.012 nan 8.190 nan 0.000 0.426 62 V N 7.516 127.326 119.914 -0.173 0.000 2.617 62 V HA 0.026 4.146 4.120 0.000 0.000 0.304 62 V C 1.264 177.264 176.094 -0.157 0.000 1.040 62 V CA 1.303 63.527 62.300 -0.128 0.000 1.149 62 V CB 1.229 33.013 31.823 -0.064 0.000 0.914 62 V HN 1.006 nan 8.190 nan 0.000 0.487 63 V N 2.520 122.336 119.914 -0.164 0.000 3.572 63 V HA 0.454 4.574 4.120 0.000 0.000 0.260 63 V C 0.678 176.598 176.094 -0.291 0.000 1.324 63 V CA 0.136 62.317 62.300 -0.197 0.000 1.068 63 V CB 0.084 31.787 31.823 -0.199 0.000 0.837 63 V HN 0.769 nan 8.190 nan 0.000 0.450 64 R N 1.206 121.525 120.500 -0.301 0.000 2.604 64 R HA 0.636 4.976 4.340 0.000 0.000 0.281 64 R C -0.868 175.382 176.300 -0.083 0.000 1.020 64 R CA 0.271 56.095 56.100 -0.460 0.000 0.899 64 R CB 2.222 32.018 30.300 -0.840 0.000 1.205 64 R HN 0.517 nan 8.270 nan 0.000 0.450 65 T N -1.969 112.676 114.554 0.152 0.000 2.932 65 T HA 0.333 4.683 4.350 0.000 0.000 0.289 65 T C 0.606 175.427 174.700 0.202 0.000 1.039 65 T CA -0.971 61.213 62.100 0.140 0.000 1.024 65 T CB 2.577 71.514 68.868 0.114 0.000 1.090 65 T HN 0.593 nan 8.240 nan 0.000 0.496 66 K N -0.181 120.288 120.400 0.116 0.000 2.323 66 K HA 0.172 4.492 4.320 0.000 0.000 0.197 66 K C 0.580 177.213 176.600 0.054 0.000 1.043 66 K CA 0.108 56.453 56.287 0.097 0.000 0.997 66 K CB 0.147 32.687 32.500 0.066 0.000 0.807 66 K HN 0.490 nan 8.250 nan 0.000 0.497 67 K N 2.994 123.417 120.400 0.039 0.000 2.262 67 K HA 0.000 4.320 4.320 0.000 0.000 0.282 67 K C -0.720 175.885 176.600 0.008 0.000 1.066 67 K CA -0.549 55.740 56.287 0.003 0.000 0.901 67 K CB 0.697 33.180 32.500 -0.027 0.000 1.089 67 K HN 0.072 nan 8.250 nan 0.000 0.476 68 E N 3.914 124.107 120.200 -0.013 0.000 2.760 68 E HA -0.153 4.197 4.350 0.000 0.000 0.268 68 E C -0.615 175.980 176.600 -0.007 0.000 0.935 68 E CA 0.543 56.928 56.400 -0.024 0.000 0.960 68 E CB 0.026 29.702 29.700 -0.040 0.000 0.931 68 E HN 0.407 nan 8.360 nan 0.000 0.483 69 I N 2.243 122.814 120.570 0.001 0.000 2.354 69 I HA 0.254 4.424 4.170 0.000 0.000 0.292 69 I C 0.641 176.759 176.117 0.003 0.000 0.989 69 I CA -0.559 60.753 61.300 0.020 0.000 1.188 69 I CB 1.284 39.318 38.000 0.056 0.000 1.342 69 I HN 0.413 nan 8.210 nan 0.000 0.457 70 K N 5.328 125.730 120.400 0.004 0.000 2.130 70 K HA 0.556 4.876 4.320 0.000 0.000 0.268 70 K C -0.578 176.027 176.600 0.008 0.000 0.983 70 K CA -0.698 55.588 56.287 -0.000 0.000 0.893 70 K CB 0.809 33.307 32.500 -0.003 0.000 1.066 70 K HN 0.397 nan 8.250 nan 0.000 0.450 71 R N 3.563 124.065 120.500 0.005 0.000 2.604 71 R HA 0.225 4.565 4.340 0.000 0.000 0.287 71 R C -1.871 174.433 176.300 0.007 0.000 0.970 71 R CA -2.146 53.959 56.100 0.010 0.000 0.946 71 R CB 0.908 31.212 30.300 0.008 0.000 1.127 71 R HN 0.558 nan 8.270 nan 0.000 0.473 72 P HA -0.162 nan 4.420 nan 0.000 0.222 72 P C 0.354 177.657 177.300 0.005 0.000 1.147 72 P CA 1.196 64.301 63.100 0.008 0.000 0.790 72 P CB 0.177 31.884 31.700 0.010 0.000 0.780 73 D N -0.986 119.417 120.400 0.005 0.000 2.392 73 D HA 0.036 4.676 4.640 0.000 0.000 0.228 73 D C 1.493 177.793 176.300 0.000 0.000 1.003 73 D CA 1.098 55.100 54.000 0.003 0.000 0.917 73 D CB -0.800 40.002 40.800 0.003 0.000 0.890 73 D HN 0.293 nan 8.370 nan 0.000 0.532 74 G N -0.807 107.993 108.800 -0.001 0.000 2.195 74 G HA2 -0.239 3.721 3.960 0.000 0.000 0.224 74 G HA3 -0.239 3.721 3.960 0.000 0.000 0.224 74 G C 0.436 175.332 174.900 -0.007 0.000 0.990 74 G CA 0.275 45.373 45.100 -0.004 0.000 0.639 74 G HN 0.865 nan 8.290 nan 0.000 0.514 75 S N -0.322 115.373 115.700 -0.008 0.000 2.758 75 S HA 0.976 5.446 4.470 0.000 0.000 0.292 75 S C 0.039 174.628 174.600 -0.019 0.000 1.131 75 S CA 0.516 58.706 58.200 -0.015 0.000 0.997 75 S CB 2.482 65.672 63.200 -0.017 0.000 1.111 75 S HN 2.065 nan 8.310 nan 0.000 0.552 76 A N -0.328 122.473 122.820 -0.031 0.000 2.587 76 A HA 0.794 5.114 4.320 0.000 0.000 0.293 76 A C -1.475 176.066 177.584 -0.072 0.000 1.087 76 A CA -0.611 51.402 52.037 -0.040 0.000 0.692 76 A CB 1.190 20.167 19.000 -0.037 0.000 1.291 76 A HN 0.942 nan 8.150 nan 0.000 0.407 77 I N 0.195 120.708 120.570 -0.094 0.000 2.785 77 I HA 0.857 5.027 4.170 0.000 0.000 0.302 77 I C -0.316 175.651 176.117 -0.251 0.000 1.069 77 I CA -0.706 60.473 61.300 -0.201 0.000 1.045 77 I CB 1.900 39.783 38.000 -0.194 0.000 1.236 77 I HN 0.789 nan 8.210 nan 0.000 0.429 78 R N 5.447 125.691 120.500 -0.426 0.000 2.522 78 R HA 0.489 4.829 4.340 0.000 0.000 0.273 78 R C -1.964 174.051 176.300 -0.473 0.000 1.133 78 R CA -0.432 55.480 56.100 -0.313 0.000 0.969 78 R CB 0.883 31.098 30.300 -0.142 0.000 1.235 78 R HN 0.470 nan 8.270 nan 0.000 0.433 79 F N 1.219 121.170 119.950 0.000 0.000 2.403 79 F HA 0.332 4.859 4.527 0.000 0.000 0.326 79 F C 1.165 176.967 175.800 0.003 0.000 1.099 79 F CA -0.512 57.489 58.000 0.003 0.000 1.036 79 F CB 0.936 39.939 39.000 0.005 0.000 1.336 79 F HN 0.552 nan 8.300 nan 0.000 0.497 80 D N -0.725 119.808 120.400 0.223 0.000 2.339 80 D HA 0.122 4.762 4.640 0.000 0.000 0.217 80 D C -0.933 175.428 176.300 0.101 0.000 1.050 80 D CA 0.642 54.713 54.000 0.117 0.000 0.856 80 D CB -0.225 40.628 40.800 0.088 0.000 0.922 80 D HN 0.543 nan 8.370 nan 0.000 0.518 81 D N -2.231 118.244 120.400 0.125 0.000 2.671 81 D HA 0.228 4.868 4.640 0.000 0.000 0.273 81 D C -1.116 175.222 176.300 0.064 0.000 1.264 81 D CA -0.874 53.172 54.000 0.076 0.000 0.788 81 D CB 0.257 41.086 40.800 0.049 0.000 1.324 81 D HN -0.283 nan 8.370 nan 0.000 0.424 82 N N -0.790 117.934 118.700 0.039 0.000 2.487 82 N HA 0.813 5.553 4.740 0.000 0.000 0.292 82 N C -1.105 174.392 175.510 -0.023 0.000 1.108 82 N CA -0.579 52.479 53.050 0.014 0.000 0.956 82 N CB 1.992 40.499 38.487 0.033 0.000 1.176 82 N HN 0.736 nan 8.380 nan 0.000 0.484 83 A N -0.002 122.779 122.820 -0.065 0.000 2.589 83 A HA 0.865 5.185 4.320 0.000 0.000 0.296 83 A C -1.506 176.020 177.584 -0.098 0.000 1.062 83 A CA -0.560 51.430 52.037 -0.079 0.000 0.686 83 A CB 0.979 19.922 19.000 -0.095 0.000 1.282 83 A HN 0.738 nan 8.150 nan 0.000 0.404 84 A N 0.014 122.782 122.820 -0.086 0.000 2.483 84 A HA 0.911 5.231 4.320 0.000 0.000 0.286 84 A C -1.362 176.168 177.584 -0.089 0.000 1.207 84 A CA -0.658 51.318 52.037 -0.102 0.000 0.764 84 A CB 1.426 20.371 19.000 -0.092 0.000 1.341 84 A HN 1.691 nan 8.150 nan 0.000 0.428 85 V N 1.295 121.144 119.914 -0.109 0.000 2.525 85 V HA 0.312 4.432 4.120 0.000 0.000 0.299 85 V C -0.442 175.604 176.094 -0.080 0.000 1.034 85 V CA -0.322 61.928 62.300 -0.084 0.000 0.863 85 V CB 1.502 33.263 31.823 -0.103 0.000 0.999 85 V HN 0.717 nan 8.190 nan 0.000 0.423 86 I N 6.151 126.692 120.570 -0.049 0.000 2.683 86 I HA 0.131 4.301 4.170 0.000 0.000 0.286 86 I C -0.255 175.845 176.117 -0.029 0.000 1.175 86 I CA 0.462 61.739 61.300 -0.039 0.000 1.429 86 I CB 0.363 38.348 38.000 -0.025 0.000 1.371 86 I HN 0.339 nan 8.210 nan 0.000 0.569 87 I N 5.484 126.041 120.570 -0.022 0.000 2.797 87 I HA 0.317 4.487 4.170 0.000 0.000 0.307 87 I C -0.064 176.061 176.117 0.013 0.000 1.033 87 I CA -0.784 60.519 61.300 0.004 0.000 1.071 87 I CB 1.688 39.700 38.000 0.020 0.000 1.255 87 I HN 0.592 nan 8.210 nan 0.000 0.445 88 N N 2.179 120.894 118.700 0.025 0.000 2.482 88 N HA 0.163 4.903 4.740 0.000 0.000 0.279 88 N C 0.201 175.727 175.510 0.028 0.000 1.182 88 N CA -0.389 52.673 53.050 0.021 0.000 0.969 88 N CB 0.419 38.917 38.487 0.019 0.000 1.201 88 N HN 0.331 nan 8.380 nan 0.000 0.523 89 N N 0.264 118.976 118.700 0.021 0.000 2.137 89 N HA -0.190 4.550 4.740 0.000 0.000 0.190 89 N C 1.096 176.622 175.510 0.026 0.000 1.017 89 N CA 1.538 54.602 53.050 0.022 0.000 0.859 89 N CB -0.184 38.311 38.487 0.014 0.000 1.002 89 N HN 0.641 nan 8.380 nan 0.000 0.428 90 Q N -0.483 119.331 119.800 0.023 0.000 2.437 90 Q HA 0.056 4.396 4.340 0.000 0.000 0.210 90 Q C -0.051 175.969 176.000 0.033 0.000 0.972 90 Q CA 0.347 56.163 55.803 0.021 0.000 0.903 90 Q CB 0.416 29.162 28.738 0.014 0.000 0.967 90 Q HN 0.193 nan 8.270 nan 0.000 0.486 91 L N -0.031 121.225 121.223 0.056 0.000 4.479 91 L HA -0.161 4.179 4.340 0.000 0.000 0.394 91 L C -0.277 176.679 176.870 0.143 0.000 0.976 91 L CA 0.988 55.892 54.840 0.107 0.000 1.413 91 L CB -2.234 39.888 42.059 0.104 0.000 1.975 91 L HN 0.462 nan 8.230 nan 0.000 0.570 92 E N 0.971 121.225 120.200 0.090 0.000 2.235 92 E HA 0.688 5.038 4.350 0.000 0.000 0.265 92 E C -2.471 174.166 176.600 0.063 0.000 0.940 92 E CA -2.264 54.189 56.400 0.089 0.000 0.819 92 E CB 1.614 31.343 29.700 0.049 0.000 1.206 92 E HN 0.028 nan 8.360 nan 0.000 0.409 93 P HA -0.030 nan 4.420 nan 0.000 0.266 93 P C -0.173 177.134 177.300 0.010 0.000 1.195 93 P CA -0.001 63.110 63.100 0.018 0.000 0.768 93 P CB 0.878 32.581 31.700 0.005 0.000 0.838 94 R N 1.577 122.079 120.500 0.004 0.000 2.254 94 R HA 0.142 4.482 4.340 0.000 0.000 0.195 94 R C 1.388 177.689 176.300 0.001 0.000 0.957 94 R CA 0.252 56.354 56.100 0.004 0.000 1.024 94 R CB 0.077 30.379 30.300 0.003 0.000 0.952 94 R HN 0.549 nan 8.270 nan 0.000 0.484 95 G N 0.102 108.901 108.800 -0.002 0.000 2.528 95 G HA2 0.152 4.112 3.960 0.000 0.000 0.289 95 G HA3 0.152 4.112 3.960 0.000 0.000 0.289 95 G C 0.721 175.610 174.900 -0.018 0.000 1.192 95 G CA -0.257 44.842 45.100 -0.001 0.000 0.921 95 G HN 0.129 nan 8.290 nan 0.000 0.512 96 T N -2.811 111.727 114.554 -0.026 0.000 3.069 96 T HA 0.363 4.713 4.350 0.000 0.000 0.252 96 T C 0.895 175.541 174.700 -0.089 0.000 1.053 96 T CA -0.047 62.028 62.100 -0.042 0.000 0.964 96 T CB 0.186 69.037 68.868 -0.028 0.000 1.005 96 T HN 0.321 nan 8.240 nan 0.000 0.532 97 R N 0.216 120.634 120.500 -0.137 0.000 2.831 97 R HA 0.727 5.067 4.340 0.000 0.000 0.266 97 R C -1.776 174.323 176.300 -0.334 0.000 1.051 97 R CA -0.704 55.223 56.100 -0.288 0.000 0.943 97 R CB 1.959 31.982 30.300 -0.461 0.000 1.228 97 R HN 0.209 nan 8.270 nan 0.000 0.467 98 V N 0.417 120.041 119.914 -0.484 0.000 2.697 98 V HA 0.578 4.698 4.120 0.000 0.000 0.300 98 V C -1.631 174.214 176.094 -0.415 0.000 1.115 98 V CA -0.739 61.366 62.300 -0.325 0.000 0.912 98 V CB 1.401 33.138 31.823 -0.144 0.000 1.024 98 V HN 0.576 nan 8.190 nan 0.000 0.431 99 F N 4.517 124.445 119.950 -0.038 0.000 2.403 99 F HA 0.964 5.491 4.527 0.000 0.000 0.326 99 F C 1.196 176.970 175.800 -0.043 0.000 1.081 99 F CA 0.332 58.313 58.000 -0.032 0.000 1.041 99 F CB 1.536 40.520 39.000 -0.027 0.000 1.234 99 F HN 1.231 nan 8.300 nan 0.000 0.503 100 G N 1.543 110.436 108.800 0.155 0.000 2.846 100 G HA2 -0.106 3.854 3.960 0.000 0.000 0.660 100 G HA3 -0.106 3.854 3.960 0.000 0.000 0.660 100 G C -3.036 171.873 174.900 0.016 0.000 1.464 100 G CA -1.263 43.880 45.100 0.070 0.000 0.891 100 G HN 0.544 nan 8.290 nan 0.000 0.552 101 P HA 0.585 nan 4.420 nan 0.000 0.277 101 P C 0.031 177.268 177.300 -0.106 0.000 1.271 101 P CA 0.364 63.479 63.100 0.024 0.000 0.795 101 P CB 1.490 33.288 31.700 0.163 0.000 1.101 102 V N -4.297 115.588 119.914 -0.048 0.000 3.087 102 V HA 0.804 4.924 4.120 0.000 0.000 0.306 102 V C -0.503 175.619 176.094 0.046 0.000 1.187 102 V CA -1.482 60.746 62.300 -0.121 0.000 0.999 102 V CB 1.194 32.965 31.823 -0.087 0.000 1.049 102 V HN 0.720 nan 8.190 nan 0.000 0.431 103 A N 3.414 126.270 122.820 0.060 0.000 2.440 103 A HA 0.478 4.798 4.320 0.000 0.000 0.251 103 A C 1.308 178.954 177.584 0.104 0.000 1.089 103 A CA 0.183 52.329 52.037 0.181 0.000 0.779 103 A CB 0.153 19.270 19.000 0.195 0.000 1.022 103 A HN 1.223 nan 8.150 nan 0.000 0.492 104 R N 1.283 121.845 120.500 0.103 0.000 2.241 104 R HA -0.130 4.210 4.340 0.000 0.000 0.224 104 R C 0.487 176.834 176.300 0.078 0.000 1.101 104 R CA 1.475 57.621 56.100 0.077 0.000 0.995 104 R CB -0.258 30.080 30.300 0.063 0.000 0.870 104 R HN 0.664 nan 8.270 nan 0.000 0.463 105 E N 1.558 121.809 120.200 0.085 0.000 2.233 105 E HA -0.162 4.188 4.350 0.000 0.000 0.199 105 E C 1.820 178.485 176.600 0.109 0.000 1.004 105 E CA 1.126 57.577 56.400 0.085 0.000 0.819 105 E CB -0.257 29.495 29.700 0.086 0.000 0.738 105 E HN 0.411 nan 8.360 nan 0.000 0.478 106 L N -0.271 121.023 121.223 0.119 0.000 2.046 106 L HA -0.192 4.148 4.340 0.000 0.000 0.208 106 L C 2.587 179.571 176.870 0.189 0.000 1.077 106 L CA 1.375 56.333 54.840 0.196 0.000 0.747 106 L CB -0.351 41.791 42.059 0.139 0.000 0.896 106 L HN 0.109 nan 8.230 nan 0.000 0.432 107 R N 0.743 121.309 120.500 0.111 0.000 2.113 107 R HA -0.211 4.129 4.340 0.000 0.000 0.231 107 R C 2.010 178.338 176.300 0.046 0.000 1.129 107 R CA 2.101 58.243 56.100 0.070 0.000 0.915 107 R CB -0.349 29.980 30.300 0.049 0.000 0.837 107 R HN 0.395 nan 8.270 nan 0.000 0.430 108 E N 0.370 120.597 120.200 0.045 0.000 2.510 108 E HA -0.173 4.177 4.350 0.000 0.000 0.202 108 E C 0.732 177.346 176.600 0.023 0.000 1.072 108 E CA 0.870 57.286 56.400 0.027 0.000 0.883 108 E CB 0.098 29.816 29.700 0.030 0.000 0.818 108 E HN 0.222 nan 8.360 nan 0.000 0.548 109 K N -0.379 120.049 120.400 0.046 0.000 2.355 109 K HA 0.139 4.459 4.320 0.000 0.000 0.198 109 K C 0.984 177.467 176.600 -0.195 0.000 1.039 109 K CA 0.505 56.812 56.287 0.033 0.000 1.075 109 K CB 0.961 33.601 32.500 0.233 0.000 0.870 109 K HN 0.332 nan 8.250 nan 0.000 0.540 110 G N 1.261 109.947 108.800 -0.190 0.000 2.159 110 G HA2 -0.225 3.735 3.960 0.000 0.000 0.227 110 G HA3 -0.225 3.735 3.960 0.000 0.000 0.227 110 G C 0.070 174.703 174.900 -0.445 0.000 0.986 110 G CA -0.303 44.596 45.100 -0.336 0.000 0.651 110 G HN 0.204 nan 8.290 nan 0.000 0.523 111 F N 1.637 121.585 119.950 -0.003 0.000 2.980 111 F HA 0.452 4.979 4.527 0.000 0.000 0.299 111 F C 2.200 177.994 175.800 -0.010 0.000 1.211 111 F CA -0.637 57.359 58.000 -0.008 0.000 1.328 111 F CB 0.041 39.036 39.000 -0.009 0.000 1.154 111 F HN -0.010 nan 8.300 nan 0.000 0.528 112 M N -0.265 119.377 119.600 0.070 0.000 2.110 112 M HA -0.282 4.198 4.480 0.000 0.000 0.257 112 M C 2.476 178.808 176.300 0.053 0.000 1.071 112 M CA 1.697 57.025 55.300 0.047 0.000 1.096 112 M CB -0.955 31.651 32.600 0.009 0.000 1.300 112 M HN 0.183 nan 8.290 nan 0.000 0.411 113 K N 0.617 121.048 120.400 0.052 0.000 2.077 113 K HA -0.186 4.134 4.320 0.000 0.000 0.213 113 K C 1.629 178.252 176.600 0.037 0.000 1.051 113 K CA 1.722 58.033 56.287 0.039 0.000 0.929 113 K CB -0.488 32.038 32.500 0.045 0.000 0.715 113 K HN 0.201 nan 8.250 nan 0.000 0.451 114 I N -0.313 120.299 120.570 0.071 0.000 2.113 114 I HA -0.244 3.926 4.170 0.000 0.000 0.238 114 I C 2.160 178.286 176.117 0.016 0.000 1.070 114 I CA 0.981 62.301 61.300 0.034 0.000 1.332 114 I CB -0.738 37.285 38.000 0.038 0.000 1.044 114 I HN -0.068 nan 8.210 nan 0.000 0.402 115 V N 1.079 121.020 119.914 0.045 0.000 2.233 115 V HA -0.379 3.741 4.120 0.000 0.000 0.252 115 V C 2.678 178.779 176.094 0.011 0.000 1.063 115 V CA 2.582 64.901 62.300 0.031 0.000 1.032 115 V CB -1.533 30.319 31.823 0.048 0.000 0.645 115 V HN 0.657 nan 8.190 nan 0.000 0.446 116 S N 0.441 116.148 115.700 0.011 0.000 2.365 116 S HA -0.253 4.217 4.470 0.000 0.000 0.225 116 S C 1.957 176.547 174.600 -0.018 0.000 1.039 116 S CA 2.051 60.251 58.200 -0.001 0.000 1.033 116 S CB -0.928 62.272 63.200 -0.000 0.000 0.887 116 S HN 0.482 nan 8.310 nan 0.000 0.447 117 L N 1.631 122.838 121.223 -0.028 0.000 2.191 117 L HA 0.079 4.419 4.340 0.000 0.000 0.212 117 L C 1.694 178.519 176.870 -0.075 0.000 1.103 117 L CA 0.516 55.321 54.840 -0.057 0.000 0.769 117 L CB -0.838 41.180 42.059 -0.069 0.000 0.908 117 L HN 0.435 nan 8.230 nan 0.000 0.438 118 A N 0.400 123.187 122.820 -0.054 0.000 2.445 118 A HA 0.154 4.474 4.320 0.000 0.000 0.242 118 A C -1.186 176.377 177.584 -0.035 0.000 1.075 118 A CA -0.830 51.176 52.037 -0.052 0.000 0.777 118 A CB -0.259 18.722 19.000 -0.031 0.000 1.013 118 A HN 0.070 nan 8.150 nan 0.000 0.493 119 P HA -0.023 nan 4.420 nan 0.000 0.229 119 P C 0.079 177.385 177.300 0.010 0.000 1.160 119 P CA 1.062 64.156 63.100 -0.009 0.000 0.777 119 P CB 0.331 32.033 31.700 0.003 0.000 0.814 120 E N -0.998 119.213 120.200 0.018 0.000 2.478 120 E HA 0.329 4.679 4.350 0.000 0.000 0.293 120 E C -1.953 174.676 176.600 0.048 0.000 1.011 120 E CA -0.594 55.827 56.400 0.035 0.000 0.834 120 E CB 1.964 31.692 29.700 0.048 0.000 1.226 120 E HN -0.333 nan 8.360 nan 0.000 0.419 121 V N 4.965 124.910 119.914 0.051 0.000 2.581 121 V HA 0.643 4.763 4.120 0.000 0.000 0.303 121 V C -0.029 176.118 176.094 0.087 0.000 1.041 121 V CA -0.361 61.979 62.300 0.068 0.000 0.907 121 V CB 1.386 33.239 31.823 0.051 0.000 0.994 121 V HN 0.627 nan 8.190 nan 0.000 0.442 122 L N 0.000 121.301 121.223 0.129 0.000 2.949 122 L HA 0.000 4.340 4.340 0.000 0.000 0.249 122 L CA 0.000 54.907 54.840 0.112 0.000 0.813 122 L CB 0.000 42.133 42.059 0.122 0.000 0.961 122 L HN 0.000 nan 8.230 nan 0.000 0.502