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 5msf_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASNFTQFVLV DNGGTGDVTV APSNFANGVA EWISSNSRSQ AYKVTCSVRQ DATA SEQUENCE SSAQNRKYTI KVEVPKVATQ TVGGVELPVA AWRSYLNMEL TIPIFATNSD DATA SEQUENCE CELIVKAMQG LLKDGNPIPS AIAANSGIY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.625 177.584 0.069 0.000 1.274 1 A CA 0.000 52.068 52.037 0.052 0.000 0.836 1 A CB 0.000 19.030 19.000 0.050 0.000 0.831 2 S N -0.445 115.307 115.700 0.087 0.000 2.679 2 S HA 0.303 4.773 4.470 0.000 0.000 0.326 2 S C -0.589 174.097 174.600 0.143 0.000 0.851 2 S CA 0.284 58.556 58.200 0.120 0.000 0.787 2 S CB -0.117 63.157 63.200 0.123 0.000 1.027 2 S HN 1.923 nan 8.310 nan 0.000 0.496 3 N N 3.234 122.029 118.700 0.158 0.000 2.398 3 N HA 0.115 4.855 4.740 0.000 0.000 0.188 3 N C 0.012 175.704 175.510 0.304 0.000 1.122 3 N CA -0.104 53.050 53.050 0.174 0.000 0.866 3 N CB -0.126 38.432 38.487 0.119 0.000 0.970 3 N HN 0.424 nan 8.380 nan 0.000 0.462 4 F N 3.241 123.249 119.950 0.096 0.000 2.661 4 F HA 0.310 4.837 4.527 0.000 0.000 0.356 4 F C 0.229 176.092 175.800 0.105 0.000 1.244 4 F CA -1.145 56.885 58.000 0.049 0.000 1.290 4 F CB -1.130 37.780 39.000 -0.150 0.000 1.677 4 F HN 0.010 nan 8.300 nan 0.000 0.649 5 T N 0.829 115.699 114.554 0.527 0.000 2.926 5 T HA 0.451 4.801 4.350 0.000 0.000 0.289 5 T C -0.327 174.719 174.700 0.577 0.000 1.054 5 T CA -1.007 61.310 62.100 0.360 0.000 1.015 5 T CB 2.064 71.085 68.868 0.254 0.000 1.167 5 T HN 0.502 nan 8.240 nan 0.000 0.526 6 Q N 0.664 120.677 119.800 0.356 0.000 2.368 6 Q HA 0.571 4.911 4.340 0.000 0.000 0.237 6 Q C -1.110 175.102 176.000 0.353 0.000 0.987 6 Q CA -0.804 55.204 55.803 0.341 0.000 0.896 6 Q CB 0.568 29.384 28.738 0.131 0.000 1.241 6 Q HN 0.794 nan 8.270 nan 0.000 0.485 7 F N -2.155 117.826 119.950 0.051 0.000 2.713 7 F HA 0.547 5.074 4.527 0.000 0.000 0.311 7 F C -1.792 173.966 175.800 -0.069 0.000 1.141 7 F CA -1.458 56.524 58.000 -0.029 0.000 0.939 7 F CB 0.818 39.768 39.000 -0.083 0.000 1.325 7 F HN 0.232 nan 8.300 nan 0.000 0.453 8 V N 3.365 123.337 119.914 0.096 0.000 2.389 8 V HA 0.122 4.242 4.120 0.000 0.000 0.264 8 V C 0.709 176.810 176.094 0.012 0.000 1.049 8 V CA -0.143 62.133 62.300 -0.040 0.000 0.932 8 V CB 0.630 32.450 31.823 -0.005 0.000 1.011 8 V HN 0.896 nan 8.190 nan 0.000 0.475 9 L N 6.530 127.634 121.223 -0.198 0.000 2.127 9 L HA 0.191 4.531 4.340 0.000 0.000 0.203 9 L C 0.781 177.603 176.870 -0.080 0.000 1.080 9 L CA 1.750 56.522 54.840 -0.113 0.000 0.768 9 L CB 0.481 42.371 42.059 -0.280 0.000 0.924 9 L HN 0.451 nan 8.230 nan 0.000 0.444 10 V N 1.247 121.067 119.914 -0.157 0.000 2.349 10 V HA 0.285 4.405 4.120 0.000 0.000 0.284 10 V C -0.980 175.063 176.094 -0.086 0.000 1.014 10 V CA -0.945 61.288 62.300 -0.111 0.000 0.826 10 V CB 0.960 32.688 31.823 -0.159 0.000 1.009 10 V HN 0.092 nan 8.190 nan 0.000 0.431 11 D N 4.038 124.412 120.400 -0.044 0.000 2.336 11 D HA 0.167 4.807 4.640 0.000 0.000 0.249 11 D C 0.349 176.632 176.300 -0.028 0.000 1.213 11 D CA 0.118 54.098 54.000 -0.033 0.000 0.870 11 D CB 0.750 41.540 40.800 -0.017 0.000 1.076 11 D HN 0.405 nan 8.370 nan 0.000 0.483 12 N N 2.419 121.099 118.700 -0.033 0.000 2.401 12 N HA 0.227 4.967 4.740 0.000 0.000 0.264 12 N C 0.516 176.015 175.510 -0.019 0.000 1.238 12 N CA 0.062 53.098 53.050 -0.023 0.000 0.889 12 N CB 0.792 39.263 38.487 -0.027 0.000 1.196 12 N HN 0.653 nan 8.380 nan 0.000 0.511 13 G N 0.181 108.970 108.800 -0.017 0.000 2.225 13 G HA2 -0.226 3.734 3.960 0.000 0.000 0.264 13 G HA3 -0.226 3.734 3.960 0.000 0.000 0.264 13 G C 1.041 175.932 174.900 -0.015 0.000 1.060 13 G CA 0.548 45.640 45.100 -0.013 0.000 0.833 13 G HN 0.706 nan 8.290 nan 0.000 0.498 14 G N -2.079 106.709 108.800 -0.019 0.000 2.328 14 G HA2 -0.148 3.812 3.960 0.000 0.000 0.256 14 G HA3 -0.148 3.812 3.960 0.000 0.000 0.256 14 G C 0.473 175.360 174.900 -0.022 0.000 1.014 14 G CA 1.054 46.143 45.100 -0.020 0.000 0.620 14 G HN 1.807 nan 8.290 nan 0.000 0.530 15 T N 0.782 115.323 114.554 -0.020 0.000 2.874 15 T HA 0.589 4.939 4.350 0.000 0.000 0.321 15 T C 0.986 175.672 174.700 -0.024 0.000 1.075 15 T CA 0.815 62.903 62.100 -0.020 0.000 0.966 15 T CB 0.938 69.797 68.868 -0.014 0.000 1.001 15 T HN 1.926 nan 8.240 nan 0.000 0.476 16 G N 3.070 111.852 108.800 -0.030 0.000 2.131 16 G HA2 -0.168 3.792 3.960 0.000 0.000 0.201 16 G HA3 -0.168 3.792 3.960 0.000 0.000 0.201 16 G C -0.371 174.495 174.900 -0.056 0.000 1.000 16 G CA -0.835 44.244 45.100 -0.035 0.000 0.680 16 G HN 0.618 nan 8.290 nan 0.000 0.514 17 D N 0.126 120.488 120.400 -0.064 0.000 2.390 17 D HA 0.417 5.057 4.640 0.000 0.000 0.249 17 D C 0.636 176.852 176.300 -0.140 0.000 1.144 17 D CA 0.159 54.105 54.000 -0.089 0.000 0.880 17 D CB 1.688 42.445 40.800 -0.071 0.000 1.182 17 D HN 0.132 nan 8.370 nan 0.000 0.451 18 V N 3.246 123.031 119.914 -0.215 0.000 2.364 18 V HA 0.275 4.395 4.120 0.000 0.000 0.272 18 V C 0.526 176.424 176.094 -0.327 0.000 1.036 18 V CA -0.279 61.812 62.300 -0.350 0.000 0.880 18 V CB 1.418 32.837 31.823 -0.675 0.000 0.991 18 V HN 0.476 nan 8.190 nan 0.000 0.460 19 T N 4.849 119.241 114.554 -0.269 0.000 2.823 19 T HA 0.619 4.969 4.350 0.000 0.000 0.279 19 T C -0.305 174.233 174.700 -0.270 0.000 0.998 19 T CA -0.396 61.551 62.100 -0.256 0.000 0.994 19 T CB 1.677 70.454 68.868 -0.151 0.000 0.960 19 T HN 0.648 nan 8.240 nan 0.000 0.448 20 V N 0.439 120.120 119.914 -0.388 0.000 2.715 20 V HA 1.040 5.160 4.120 0.000 0.000 0.310 20 V C -0.323 175.720 176.094 -0.085 0.000 1.054 20 V CA -1.138 61.007 62.300 -0.258 0.000 0.928 20 V CB 1.236 32.841 31.823 -0.363 0.000 1.007 20 V HN 1.057 nan 8.190 nan 0.000 0.437 21 A N 4.096 126.975 122.820 0.098 0.000 2.469 21 A HA 0.999 5.319 4.320 0.000 0.000 0.299 21 A C -3.052 174.572 177.584 0.066 0.000 1.098 21 A CA -2.235 49.893 52.037 0.151 0.000 0.737 21 A CB 1.745 20.754 19.000 0.015 0.000 1.312 21 A HN 0.738 nan 8.150 nan 0.000 0.414 22 P HA 0.044 nan 4.420 nan 0.000 0.262 22 P C 0.535 177.582 177.300 -0.422 0.000 1.182 22 P CA 0.819 63.463 63.100 -0.760 0.000 0.761 22 P CB 0.756 31.644 31.700 -1.353 0.000 0.795 23 S N 0.828 116.353 115.700 -0.291 0.000 2.651 23 S HA 0.246 4.716 4.470 0.000 0.000 0.259 23 S C 0.353 174.910 174.600 -0.071 0.000 1.073 23 S CA -0.146 57.977 58.200 -0.128 0.000 1.090 23 S CB 0.081 63.265 63.200 -0.026 0.000 1.042 23 S HN 0.443 nan 8.310 nan 0.000 0.581 24 N N -0.582 118.097 118.700 -0.034 0.000 3.171 24 N HA 0.392 5.132 4.740 0.000 0.000 0.239 24 N C -2.047 173.597 175.510 0.224 0.000 1.275 24 N CA -0.499 52.598 53.050 0.079 0.000 0.920 24 N CB 1.230 39.765 38.487 0.080 0.000 1.554 24 N HN 0.028 nan 8.380 nan 0.000 0.504 25 F N 0.921 120.928 119.950 0.094 0.000 2.880 25 F HA 0.530 5.057 4.527 0.000 0.000 0.328 25 F C 0.186 176.008 175.800 0.037 0.000 1.146 25 F CA -0.349 57.709 58.000 0.096 0.000 1.135 25 F CB -0.139 38.967 39.000 0.176 0.000 1.151 25 F HN 0.569 nan 8.300 nan 0.000 0.523 26 A N 1.195 124.151 122.820 0.227 0.000 2.546 26 A HA 0.239 4.559 4.320 0.000 0.000 0.243 26 A C 0.986 178.623 177.584 0.088 0.000 1.063 26 A CA 0.677 52.775 52.037 0.101 0.000 0.757 26 A CB -0.229 18.816 19.000 0.075 0.000 0.991 26 A HN 0.502 nan 8.150 nan 0.000 0.503 27 N N 0.766 119.479 118.700 0.020 0.000 2.776 27 N HA -0.216 4.524 4.740 0.000 0.000 0.250 27 N C 0.894 176.417 175.510 0.022 0.000 1.112 27 N CA 2.003 55.059 53.050 0.011 0.000 0.733 27 N CB -1.457 37.049 38.487 0.031 0.000 1.097 27 N HN 2.127 nan 8.380 nan 0.000 0.558 28 G N -1.744 107.052 108.800 -0.008 0.000 2.155 28 G HA2 -0.329 3.631 3.960 0.000 0.000 0.257 28 G HA3 -0.329 3.631 3.960 0.000 0.000 0.257 28 G C -0.008 175.050 174.900 0.264 0.000 0.983 28 G CA 0.488 45.615 45.100 0.045 0.000 0.676 28 G HN 0.487 nan 8.290 nan 0.000 0.528 29 V N 1.104 121.185 119.914 0.279 0.000 2.334 29 V HA 0.727 4.847 4.120 0.000 0.000 0.281 29 V C 0.766 176.949 176.094 0.148 0.000 1.016 29 V CA -0.452 61.966 62.300 0.196 0.000 0.832 29 V CB 1.191 33.094 31.823 0.133 0.000 0.999 29 V HN 0.995 nan 8.190 nan 0.000 0.439 30 A N 4.590 127.320 122.820 -0.150 0.000 2.409 30 A HA 0.562 4.883 4.320 0.000 0.000 0.262 30 A C 0.103 177.533 177.584 -0.258 0.000 1.113 30 A CA -0.102 51.505 52.037 -0.717 0.000 0.790 30 A CB 0.330 18.435 19.000 -1.492 0.000 1.046 30 A HN 0.857 nan 8.150 nan 0.000 0.496 31 E N 2.764 122.877 120.200 -0.144 0.000 2.266 31 E HA 0.485 4.835 4.350 0.000 0.000 0.268 31 E C -1.565 175.094 176.600 0.098 0.000 0.879 31 E CA -0.575 55.896 56.400 0.117 0.000 0.762 31 E CB 1.278 31.054 29.700 0.127 0.000 1.199 31 E HN 0.761 nan 8.360 nan 0.000 0.422 32 W N 4.920 126.320 121.300 0.166 0.000 2.936 32 W HA 0.546 5.206 4.660 0.000 0.000 0.338 32 W C -0.264 176.278 176.519 0.039 0.000 1.121 32 W CA -0.793 56.616 57.345 0.107 0.000 1.209 32 W CB 1.782 31.304 29.460 0.103 0.000 1.420 32 W HN 0.485 nan 8.180 nan 0.000 0.516 33 I N -0.449 120.250 120.570 0.214 0.000 2.894 33 I HA 0.531 4.701 4.170 0.000 0.000 0.302 33 I C 0.054 176.209 176.117 0.063 0.000 1.188 33 I CA -0.901 60.475 61.300 0.127 0.000 1.014 33 I CB 1.915 39.970 38.000 0.092 0.000 1.242 33 I HN 0.220 nan 8.210 nan 0.000 0.430 34 S N 1.912 117.648 115.700 0.060 0.000 2.603 34 S HA 0.203 4.673 4.470 0.000 0.000 0.268 34 S C 0.492 175.101 174.600 0.016 0.000 1.317 34 S CA -0.530 57.675 58.200 0.009 0.000 1.012 34 S CB 1.405 64.633 63.200 0.047 0.000 0.926 34 S HN 0.706 nan 8.310 nan 0.000 0.539 35 S N 1.767 117.461 115.700 -0.011 0.000 3.988 35 S HA 0.188 4.658 4.470 0.000 0.000 0.180 35 S C -0.323 174.279 174.600 0.003 0.000 1.242 35 S CA -0.390 57.805 58.200 -0.008 0.000 0.947 35 S CB -1.987 61.201 63.200 -0.021 0.000 1.519 35 S HN 0.717 nan 8.310 nan 0.000 0.439 36 N N -0.227 118.483 118.700 0.016 0.000 3.038 36 N HA 0.421 5.161 4.740 0.000 0.000 0.307 36 N C -0.955 174.560 175.510 0.009 0.000 1.441 36 N CA -0.926 52.133 53.050 0.015 0.000 0.772 36 N CB 1.143 39.648 38.487 0.030 0.000 1.651 36 N HN 0.304 nan 8.380 nan 0.000 0.593 37 S N -0.303 115.398 115.700 0.002 0.000 2.576 37 S HA 0.179 4.649 4.470 0.000 0.000 0.276 37 S C 1.055 175.656 174.600 0.002 0.000 1.339 37 S CA -0.257 57.942 58.200 -0.001 0.000 1.039 37 S CB 1.344 64.540 63.200 -0.007 0.000 0.902 37 S HN 0.577 nan 8.310 nan 0.000 0.516 38 R N 1.644 122.148 120.500 0.006 0.000 2.200 38 R HA -0.096 4.244 4.340 0.000 0.000 0.234 38 R C 2.358 178.661 176.300 0.004 0.000 1.127 38 R CA 1.828 57.935 56.100 0.012 0.000 0.989 38 R CB -0.730 29.580 30.300 0.016 0.000 0.869 38 R HN 0.896 nan 8.270 nan 0.000 0.459 39 S N -1.339 114.357 115.700 -0.006 0.000 2.496 39 S HA -0.026 4.444 4.470 0.000 0.000 0.224 39 S C 1.314 175.888 174.600 -0.043 0.000 0.996 39 S CA 0.357 58.547 58.200 -0.016 0.000 0.927 39 S CB 0.212 63.404 63.200 -0.014 0.000 0.774 39 S HN 0.398 nan 8.310 nan 0.000 0.524 40 Q N 0.427 120.200 119.800 -0.045 0.000 2.159 40 Q HA 0.496 4.836 4.340 0.000 0.000 0.217 40 Q C 0.072 176.030 176.000 -0.070 0.000 0.818 40 Q CA -0.185 55.572 55.803 -0.078 0.000 1.008 40 Q CB 1.188 29.889 28.738 -0.061 0.000 1.148 40 Q HN 0.638 nan 8.270 nan 0.000 0.491 41 A N 0.283 123.084 122.820 -0.032 0.000 2.322 41 A HA 0.419 4.739 4.320 0.000 0.000 0.269 41 A C -0.964 176.622 177.584 0.003 0.000 1.094 41 A CA -0.250 51.803 52.037 0.027 0.000 0.807 41 A CB 0.260 19.290 19.000 0.049 0.000 1.047 41 A HN 0.195 nan 8.150 nan 0.000 0.487 42 Y N 0.686 120.958 120.300 -0.047 0.000 2.304 42 Y HA 0.419 4.969 4.550 0.000 0.000 0.327 42 Y C 0.761 176.654 175.900 -0.011 0.000 1.209 42 Y CA 0.828 58.899 58.100 -0.050 0.000 1.299 42 Y CB 1.012 39.432 38.460 -0.067 0.000 1.249 42 Y HN 0.641 nan 8.280 nan 0.000 0.519 43 K N 2.040 122.527 120.400 0.144 0.000 2.427 43 K HA 0.720 5.040 4.320 0.000 0.000 0.252 43 K C -2.160 174.543 176.600 0.171 0.000 0.931 43 K CA -0.641 55.736 56.287 0.149 0.000 0.793 43 K CB 1.629 34.197 32.500 0.114 0.000 1.211 43 K HN 0.473 nan 8.250 nan 0.000 0.426 44 V N 2.811 122.869 119.914 0.240 0.000 2.577 44 V HA 0.438 4.558 4.120 0.000 0.000 0.303 44 V C -0.494 175.851 176.094 0.419 0.000 1.042 44 V CA -0.698 61.757 62.300 0.259 0.000 0.872 44 V CB 1.784 33.708 31.823 0.168 0.000 0.998 44 V HN 0.996 nan 8.190 nan 0.000 0.423 45 T N 0.586 115.329 114.554 0.316 0.000 2.907 45 T HA 0.779 5.129 4.350 0.000 0.000 0.292 45 T C -0.821 174.047 174.700 0.280 0.000 1.043 45 T CA -0.790 61.504 62.100 0.324 0.000 1.003 45 T CB 1.861 70.855 68.868 0.210 0.000 1.084 45 T HN 0.915 nan 8.240 nan 0.000 0.483 46 C N 2.331 121.793 119.300 0.270 0.000 2.985 46 C HA 0.903 5.363 4.460 0.000 0.000 0.332 46 C C -0.970 174.098 174.990 0.130 0.000 1.164 46 C CA 0.194 59.336 59.018 0.208 0.000 1.347 46 C CB 0.649 28.549 27.740 0.266 0.000 1.764 46 C HN 1.535 nan 8.230 nan 0.000 0.489 47 S N 3.796 119.565 115.700 0.115 0.000 2.537 47 S HA 0.796 5.266 4.470 0.000 0.000 0.270 47 S C -1.604 172.989 174.600 -0.011 0.000 1.142 47 S CA -0.536 57.704 58.200 0.066 0.000 0.870 47 S CB 1.431 64.671 63.200 0.067 0.000 1.112 47 S HN 2.056 nan 8.310 nan 0.000 0.466 48 V N 3.007 122.855 119.914 -0.110 0.000 2.709 48 V HA 0.923 5.043 4.120 0.000 0.000 0.308 48 V C -0.878 175.093 176.094 -0.204 0.000 1.062 48 V CA -0.552 61.553 62.300 -0.326 0.000 0.901 48 V CB 1.777 33.180 31.823 -0.700 0.000 1.003 48 V HN 1.306 nan 8.190 nan 0.000 0.425 49 R N 4.068 124.456 120.500 -0.187 0.000 2.774 49 R HA 0.592 4.932 4.340 0.000 0.000 0.272 49 R C -1.272 174.960 176.300 -0.114 0.000 1.000 49 R CA -0.895 55.135 56.100 -0.116 0.000 0.906 49 R CB 1.942 32.202 30.300 -0.066 0.000 1.227 49 R HN 0.618 nan 8.270 nan 0.000 0.468 50 Q N 1.746 121.495 119.800 -0.085 0.000 2.553 50 Q HA 0.102 4.442 4.340 0.000 0.000 0.221 50 Q C 0.605 176.575 176.000 -0.049 0.000 1.219 50 Q CA 0.060 55.819 55.803 -0.073 0.000 0.955 50 Q CB 0.831 29.530 28.738 -0.066 0.000 1.399 50 Q HN 0.827 nan 8.270 nan 0.000 0.551 51 S N 1.342 117.017 115.700 -0.042 0.000 2.359 51 S HA -0.183 4.287 4.470 0.000 0.000 0.222 51 S C 1.138 175.729 174.600 -0.015 0.000 1.038 51 S CA 1.215 59.402 58.200 -0.022 0.000 1.051 51 S CB -0.382 62.812 63.200 -0.011 0.000 0.944 51 S HN 0.577 nan 8.310 nan 0.000 0.433 52 S N -0.111 115.580 115.700 -0.014 0.000 2.753 52 S HA 0.781 5.251 4.470 0.000 0.000 0.302 52 S C 1.158 175.748 174.600 -0.016 0.000 1.104 52 S CA -0.200 57.996 58.200 -0.006 0.000 0.968 52 S CB 1.000 64.204 63.200 0.007 0.000 1.278 52 S HN 0.704 nan 8.310 nan 0.000 0.549 53 A N -0.203 122.613 122.820 -0.007 0.000 2.014 53 A HA 0.157 4.477 4.320 0.000 0.000 0.218 53 A C 1.765 179.328 177.584 -0.035 0.000 1.163 53 A CA 0.895 52.923 52.037 -0.014 0.000 0.652 53 A CB -0.563 18.440 19.000 0.004 0.000 0.808 53 A HN 0.810 nan 8.150 nan 0.000 0.449 54 Q N -0.919 118.868 119.800 -0.022 0.000 2.139 54 Q HA 0.233 4.573 4.340 0.000 0.000 0.219 54 Q C -0.891 175.066 176.000 -0.072 0.000 0.805 54 Q CA -0.206 55.558 55.803 -0.065 0.000 1.024 54 Q CB 0.480 29.259 28.738 0.068 0.000 1.163 54 Q HN 0.662 nan 8.270 nan 0.000 0.485 55 N N 0.321 118.996 118.700 -0.043 0.000 2.312 55 N HA 0.522 5.262 4.740 0.000 0.000 0.296 55 N C -1.235 174.252 175.510 -0.040 0.000 1.193 55 N CA -0.698 52.337 53.050 -0.024 0.000 0.773 55 N CB 1.800 40.293 38.487 0.009 0.000 1.435 55 N HN -0.123 nan 8.380 nan 0.000 0.484 56 R N 0.835 121.321 120.500 -0.025 0.000 2.686 56 R HA 0.421 4.761 4.340 0.000 0.000 0.283 56 R C -1.256 175.033 176.300 -0.019 0.000 0.978 56 R CA -0.774 55.293 56.100 -0.055 0.000 0.897 56 R CB 2.024 32.281 30.300 -0.071 0.000 1.192 56 R HN 0.391 nan 8.270 nan 0.000 0.457 57 K N 2.481 122.839 120.400 -0.071 0.000 2.463 57 K HA 0.318 4.638 4.320 0.000 0.000 0.255 57 K C -1.590 174.974 176.600 -0.060 0.000 0.942 57 K CA -0.526 55.758 56.287 -0.004 0.000 0.814 57 K CB 1.000 33.503 32.500 0.006 0.000 1.122 57 K HN 0.418 nan 8.250 nan 0.000 0.425 58 Y N 1.549 121.855 120.300 0.010 0.000 2.320 58 Y HA 0.276 4.826 4.550 0.000 0.000 0.334 58 Y C 0.067 175.979 175.900 0.020 0.000 1.055 58 Y CA -0.193 57.915 58.100 0.014 0.000 1.143 58 Y CB 2.238 40.702 38.460 0.006 0.000 1.193 58 Y HN 0.419 nan 8.280 nan 0.000 0.477 59 T N 5.773 120.422 114.554 0.158 0.000 2.833 59 T HA 0.561 4.911 4.350 0.000 0.000 0.297 59 T C -0.521 174.255 174.700 0.128 0.000 1.015 59 T CA -0.443 61.727 62.100 0.117 0.000 0.963 59 T CB 0.046 68.961 68.868 0.079 0.000 0.955 59 T HN 0.334 nan 8.240 nan 0.000 0.449 60 I N 3.127 123.766 120.570 0.115 0.000 2.493 60 I HA 0.527 4.697 4.170 0.000 0.000 0.298 60 I C 0.022 176.199 176.117 0.100 0.000 0.998 60 I CA -0.739 60.624 61.300 0.105 0.000 1.137 60 I CB 1.705 39.745 38.000 0.068 0.000 1.310 60 I HN 0.243 nan 8.210 nan 0.000 0.445 61 K N 4.825 125.295 120.400 0.117 0.000 2.468 61 K HA 0.762 5.082 4.320 0.000 0.000 0.252 61 K C -1.684 174.994 176.600 0.130 0.000 0.932 61 K CA -0.774 55.589 56.287 0.127 0.000 0.794 61 K CB 3.078 35.662 32.500 0.141 0.000 1.241 61 K HN 0.244 nan 8.250 nan 0.000 0.428 62 V N 1.860 121.846 119.914 0.121 0.000 2.709 62 V HA 0.348 4.468 4.120 0.000 0.000 0.308 62 V C -0.848 175.291 176.094 0.074 0.000 1.062 62 V CA -0.854 61.509 62.300 0.105 0.000 0.901 62 V CB 2.098 33.976 31.823 0.091 0.000 1.003 62 V HN 0.733 nan 8.190 nan 0.000 0.425 63 E N 2.464 122.682 120.200 0.030 0.000 2.185 63 E HA 0.564 4.914 4.350 0.000 0.000 0.261 63 E C -1.508 174.983 176.600 -0.182 0.000 0.879 63 E CA -0.487 55.837 56.400 -0.127 0.000 0.756 63 E CB 2.499 32.129 29.700 -0.116 0.000 1.152 63 E HN 0.441 nan 8.360 nan 0.000 0.416 64 V N 5.937 125.700 119.914 -0.252 0.000 2.347 64 V HA 0.345 4.465 4.120 0.000 0.000 0.280 64 V C -2.129 173.683 176.094 -0.471 0.000 1.021 64 V CA -1.712 60.370 62.300 -0.364 0.000 0.847 64 V CB 1.198 32.959 31.823 -0.104 0.000 0.990 64 V HN 0.550 nan 8.190 nan 0.000 0.444 65 P HA 0.405 nan 4.420 nan 0.000 0.287 65 P C -1.213 175.685 177.300 -0.669 0.000 1.270 65 P CA -1.019 61.724 63.100 -0.595 0.000 0.844 65 P CB 1.691 33.085 31.700 -0.510 0.000 1.068 66 K N 2.856 122.743 120.400 -0.855 0.000 2.354 66 K HA 0.278 4.598 4.320 0.000 0.000 0.257 66 K C -0.426 175.821 176.600 -0.589 0.000 1.062 66 K CA -0.869 54.840 56.287 -0.963 0.000 0.971 66 K CB -0.816 30.488 32.500 -1.993 0.000 1.305 66 K HN 0.322 nan 8.250 nan 0.000 0.449 67 V N 1.596 121.288 119.914 -0.370 0.000 2.763 67 V HA 0.717 4.837 4.120 0.000 0.000 0.306 67 V C 0.198 176.180 176.094 -0.186 0.000 1.059 67 V CA -0.090 62.069 62.300 -0.234 0.000 1.138 67 V CB 0.447 32.181 31.823 -0.148 0.000 0.940 67 V HN 0.765 nan 8.190 nan 0.000 0.489 68 A N 3.173 125.910 122.820 -0.138 0.000 2.599 68 A HA 0.804 5.124 4.320 0.000 0.000 0.290 68 A C -0.326 177.221 177.584 -0.062 0.000 1.101 68 A CA -0.550 51.430 52.037 -0.095 0.000 0.674 68 A CB 1.702 20.644 19.000 -0.096 0.000 1.277 68 A HN 0.933 nan 8.150 nan 0.000 0.419 69 T N 1.726 116.255 114.554 -0.042 0.000 2.842 69 T HA 0.480 4.830 4.350 0.000 0.000 0.308 69 T C -0.320 174.368 174.700 -0.019 0.000 1.041 69 T CA -0.086 61.997 62.100 -0.028 0.000 0.964 69 T CB 0.796 69.651 68.868 -0.022 0.000 0.972 69 T HN 0.665 nan 8.240 nan 0.000 0.460 70 Q N 2.275 122.065 119.800 -0.017 0.000 2.235 70 Q HA 0.421 4.761 4.340 0.000 0.000 0.250 70 Q C -0.787 175.210 176.000 -0.005 0.000 0.909 70 Q CA -0.483 55.316 55.803 -0.008 0.000 0.910 70 Q CB 0.864 29.599 28.738 -0.005 0.000 1.223 70 Q HN 0.434 nan 8.270 nan 0.000 0.432 71 T N 3.707 118.261 114.554 -0.001 0.000 2.832 71 T HA 0.355 4.705 4.350 0.000 0.000 0.313 71 T C -0.894 173.807 174.700 0.002 0.000 1.035 71 T CA -0.437 61.663 62.100 -0.000 0.000 0.950 71 T CB 0.407 69.275 68.868 0.001 0.000 0.984 71 T HN 0.373 nan 8.240 nan 0.000 0.486 72 V N 2.590 122.505 119.914 0.002 0.000 2.347 72 V HA 0.634 4.754 4.120 0.000 0.000 0.280 72 V C 1.177 177.273 176.094 0.003 0.000 1.021 72 V CA -0.525 61.777 62.300 0.003 0.000 0.847 72 V CB 0.878 32.703 31.823 0.004 0.000 0.990 72 V HN 1.077 nan 8.190 nan 0.000 0.444 73 G N 3.691 112.493 108.800 0.004 0.000 2.221 73 G HA2 0.040 4.000 3.960 0.000 0.000 0.265 73 G HA3 0.040 4.000 3.960 0.000 0.000 0.265 73 G C 1.111 176.012 174.900 0.002 0.000 1.041 73 G CA 0.508 45.610 45.100 0.003 0.000 0.807 73 G HN 2.290 nan 8.290 nan 0.000 0.502 74 G N -3.229 105.572 108.800 0.002 0.000 2.162 74 G HA2 -0.002 3.958 3.960 0.000 0.000 0.260 74 G HA3 -0.002 3.958 3.960 0.000 0.000 0.260 74 G C 0.337 175.237 174.900 0.001 0.000 0.976 74 G CA 0.687 45.788 45.100 0.001 0.000 0.655 74 G HN 1.746 nan 8.290 nan 0.000 0.533 75 V N 0.391 120.305 119.914 0.000 0.000 2.555 75 V HA 0.509 4.629 4.120 0.000 0.000 0.302 75 V C 0.220 176.313 176.094 -0.002 0.000 1.038 75 V CA -1.037 61.263 62.300 -0.001 0.000 0.887 75 V CB 1.905 33.728 31.823 -0.000 0.000 0.991 75 V HN 0.333 nan 8.190 nan 0.000 0.434 76 E N 4.303 124.501 120.200 -0.003 0.000 2.194 76 E HA 0.553 4.903 4.350 0.000 0.000 0.284 76 E C -1.183 175.413 176.600 -0.007 0.000 1.035 76 E CA -0.226 56.171 56.400 -0.005 0.000 0.836 76 E CB 1.274 30.971 29.700 -0.006 0.000 1.070 76 E HN 0.459 nan 8.360 nan 0.000 0.401 77 L N 5.004 126.222 121.223 -0.008 0.000 2.381 77 L HA 0.468 4.808 4.340 0.000 0.000 0.268 77 L C -2.312 174.548 176.870 -0.016 0.000 0.997 77 L CA -2.488 52.346 54.840 -0.010 0.000 0.818 77 L CB 2.062 44.117 42.059 -0.007 0.000 1.310 77 L HN 0.360 nan 8.230 nan 0.000 0.416 78 P HA 0.200 nan 4.420 nan 0.000 0.281 78 P C -0.814 176.467 177.300 -0.032 0.000 1.286 78 P CA -0.129 62.955 63.100 -0.027 0.000 0.772 78 P CB 1.340 33.026 31.700 -0.023 0.000 0.862 79 V N 0.679 120.567 119.914 -0.044 0.000 3.105 79 V HA 0.985 5.105 4.120 0.000 0.000 0.311 79 V C -0.990 175.051 176.094 -0.088 0.000 1.282 79 V CA -1.620 60.650 62.300 -0.050 0.000 1.065 79 V CB 1.492 33.294 31.823 -0.034 0.000 1.136 79 V HN 0.501 nan 8.190 nan 0.000 0.469 80 A N -0.443 122.319 122.820 -0.097 0.000 2.319 80 A HA 0.877 5.197 4.320 0.000 0.000 0.310 80 A C 0.931 178.424 177.584 -0.152 0.000 1.152 80 A CA -0.086 51.849 52.037 -0.171 0.000 0.783 80 A CB 1.206 20.100 19.000 -0.176 0.000 1.184 80 A HN 2.080 nan 8.150 nan 0.000 0.474 81 A N 3.084 125.759 122.820 -0.242 0.000 1.908 81 A HA 0.178 4.498 4.320 0.000 0.000 0.218 81 A C 0.866 178.461 177.584 0.018 0.000 1.181 81 A CA 1.796 53.748 52.037 -0.143 0.000 0.627 81 A CB -0.397 18.465 19.000 -0.230 0.000 0.818 81 A HN 1.506 nan 8.150 nan 0.000 0.445 82 W N -4.016 117.264 121.300 -0.033 0.000 2.926 82 W HA 0.720 5.380 4.660 0.000 0.000 0.361 82 W C -1.104 175.364 176.519 -0.086 0.000 1.195 82 W CA -1.161 56.170 57.345 -0.024 0.000 1.177 82 W CB 0.425 29.883 29.460 -0.004 0.000 1.453 82 W HN -0.080 nan 8.180 nan 0.000 0.571 83 R N 0.887 121.600 120.500 0.355 0.000 2.744 83 R HA 0.533 4.873 4.340 0.000 0.000 0.279 83 R C -0.874 175.435 176.300 0.014 0.000 0.977 83 R CA -0.734 55.353 56.100 -0.022 0.000 0.906 83 R CB 2.597 32.639 30.300 -0.430 0.000 1.197 83 R HN 0.415 nan 8.270 nan 0.000 0.463 84 S N 1.592 117.239 115.700 -0.089 0.000 2.462 84 S HA 0.505 4.975 4.470 0.000 0.000 0.294 84 S C -1.449 173.002 174.600 -0.248 0.000 1.144 84 S CA -0.445 57.751 58.200 -0.007 0.000 1.088 84 S CB 0.427 63.702 63.200 0.125 0.000 1.009 84 S HN 0.387 nan 8.310 nan 0.000 0.484 85 Y N 3.672 124.019 120.300 0.079 0.000 2.328 85 Y HA 0.558 5.108 4.550 0.000 0.000 0.336 85 Y C -0.239 175.694 175.900 0.055 0.000 0.960 85 Y CA -0.958 57.180 58.100 0.063 0.000 1.134 85 Y CB 1.341 39.834 38.460 0.054 0.000 1.166 85 Y HN 0.514 nan 8.280 nan 0.000 0.464 86 L N 4.632 125.960 121.223 0.174 0.000 2.287 86 L HA 0.565 4.905 4.340 0.000 0.000 0.287 86 L C -1.116 175.829 176.870 0.125 0.000 1.022 86 L CA -0.386 54.528 54.840 0.124 0.000 0.814 86 L CB 0.827 42.938 42.059 0.088 0.000 1.217 86 L HN 0.620 nan 8.230 nan 0.000 0.420 87 N N 6.285 125.048 118.700 0.104 0.000 2.483 87 N HA 0.543 5.283 4.740 0.000 0.000 0.267 87 N C -1.278 174.272 175.510 0.067 0.000 0.998 87 N CA -0.407 52.696 53.050 0.089 0.000 0.918 87 N CB 1.230 39.765 38.487 0.079 0.000 1.215 87 N HN 0.782 nan 8.380 nan 0.000 0.500 88 M N 0.632 120.271 119.600 0.065 0.000 2.464 88 M HA 0.638 5.118 4.480 0.000 0.000 0.308 88 M C -1.214 175.123 176.300 0.061 0.000 1.127 88 M CA -0.545 54.787 55.300 0.053 0.000 0.913 88 M CB 2.555 35.179 32.600 0.039 0.000 1.689 88 M HN 0.117 nan 8.290 nan 0.000 0.445 89 E N 2.509 122.743 120.200 0.057 0.000 2.234 89 E HA 0.602 4.952 4.350 0.000 0.000 0.266 89 E C -1.963 174.678 176.600 0.069 0.000 0.877 89 E CA -0.875 55.566 56.400 0.069 0.000 0.758 89 E CB 2.998 32.732 29.700 0.057 0.000 1.170 89 E HN 0.672 nan 8.360 nan 0.000 0.415 90 L N 2.644 123.929 121.223 0.102 0.000 2.343 90 L HA 0.433 4.773 4.340 0.000 0.000 0.278 90 L C -1.107 175.845 176.870 0.137 0.000 0.996 90 L CA -0.065 54.833 54.840 0.095 0.000 0.831 90 L CB 1.837 43.932 42.059 0.060 0.000 1.232 90 L HN 0.379 nan 8.230 nan 0.000 0.413 91 T N 6.804 121.413 114.554 0.091 0.000 2.743 91 T HA 0.620 4.970 4.350 0.000 0.000 0.292 91 T C -0.124 174.626 174.700 0.083 0.000 0.972 91 T CA 0.011 62.163 62.100 0.086 0.000 0.967 91 T CB 0.327 69.229 68.868 0.057 0.000 0.926 91 T HN 0.420 nan 8.240 nan 0.000 0.459 92 I N 6.147 126.777 120.570 0.100 0.000 2.406 92 I HA 0.367 4.537 4.170 0.000 0.000 0.290 92 I C -2.160 173.992 176.117 0.058 0.000 0.999 92 I CA -2.867 58.484 61.300 0.086 0.000 1.124 92 I CB 2.357 40.427 38.000 0.116 0.000 1.289 92 I HN 0.326 nan 8.210 nan 0.000 0.441 93 P HA 0.107 nan 4.420 nan 0.000 0.271 93 P C 0.898 178.168 177.300 -0.050 0.000 1.218 93 P CA -0.125 63.009 63.100 0.057 0.000 0.780 93 P CB 0.809 32.628 31.700 0.197 0.000 0.901 94 I N -2.425 117.980 120.570 -0.275 0.000 2.916 94 I HA -0.126 4.044 4.170 0.000 0.000 0.267 94 I C 0.968 176.829 176.117 -0.426 0.000 1.263 94 I CA 1.264 62.331 61.300 -0.389 0.000 1.471 94 I CB -0.945 36.739 38.000 -0.528 0.000 1.089 94 I HN -0.011 nan 8.210 nan 0.000 0.468 95 F N 2.335 122.296 119.950 0.018 0.000 2.811 95 F HA 0.398 4.925 4.527 -0.000 0.000 0.301 95 F C 1.766 177.576 175.800 0.016 0.000 1.151 95 F CA -0.199 57.810 58.000 0.015 0.000 1.412 95 F CB -0.612 38.395 39.000 0.012 0.000 1.113 95 F HN 0.011 nan 8.300 nan 0.000 0.579 96 A N 1.119 124.012 122.820 0.123 0.000 2.454 96 A HA 0.407 4.727 4.320 0.000 0.000 0.260 96 A C 0.813 178.432 177.584 0.059 0.000 1.106 96 A CA -0.097 51.993 52.037 0.088 0.000 0.780 96 A CB -0.393 18.647 19.000 0.066 0.000 1.044 96 A HN 0.303 nan 8.150 nan 0.000 0.498 97 T N 0.844 115.431 114.554 0.056 0.000 2.770 97 T HA 0.172 4.522 4.350 0.000 0.000 0.281 97 T C 1.041 175.758 174.700 0.028 0.000 0.981 97 T CA -0.232 61.892 62.100 0.040 0.000 0.955 97 T CB 0.324 69.215 68.868 0.038 0.000 1.060 97 T HN 0.491 nan 8.240 nan 0.000 0.531 98 N N 0.750 119.463 118.700 0.021 0.000 2.120 98 N HA -0.102 4.638 4.740 0.000 0.000 0.188 98 N C 2.289 177.803 175.510 0.007 0.000 1.024 98 N CA 1.656 54.714 53.050 0.013 0.000 0.852 98 N CB -0.812 37.682 38.487 0.012 0.000 1.003 98 N HN 0.806 nan 8.380 nan 0.000 0.424 99 S N 0.494 116.199 115.700 0.009 0.000 2.382 99 S HA -0.100 4.370 4.470 0.000 0.000 0.228 99 S C 1.425 176.028 174.600 0.004 0.000 1.027 99 S CA 1.033 59.236 58.200 0.005 0.000 0.991 99 S CB -0.311 62.893 63.200 0.007 0.000 0.823 99 S HN 0.142 nan 8.310 nan 0.000 0.469 100 D N 1.250 121.658 120.400 0.013 0.000 2.117 100 D HA -0.041 4.599 4.640 0.000 0.000 0.197 100 D C 2.054 178.357 176.300 0.005 0.000 0.987 100 D CA 1.190 55.199 54.000 0.015 0.000 0.829 100 D CB -0.653 40.166 40.800 0.032 0.000 0.961 100 D HN 0.460 nan 8.370 nan 0.000 0.460 101 C N 0.829 120.129 119.300 0.001 0.000 2.457 101 C HA -0.035 4.425 4.460 0.000 0.000 0.278 101 C C 2.521 177.489 174.990 -0.037 0.000 1.309 101 C CA 0.170 59.177 59.018 -0.018 0.000 1.735 101 C CB -0.711 27.019 27.740 -0.016 0.000 1.992 101 C HN 0.403 nan 8.230 nan 0.000 0.493 102 E N 0.445 120.628 120.200 -0.027 0.000 2.153 102 E HA -0.205 4.145 4.350 0.000 0.000 0.194 102 E C 1.965 178.545 176.600 -0.033 0.000 0.988 102 E CA 0.822 57.202 56.400 -0.034 0.000 0.811 102 E CB -0.198 29.488 29.700 -0.023 0.000 0.746 102 E HN 0.399 nan 8.360 nan 0.000 0.466 103 L N 0.999 122.209 121.223 -0.023 0.000 2.012 103 L HA -0.195 4.145 4.340 0.000 0.000 0.210 103 L C 2.101 178.955 176.870 -0.027 0.000 1.073 103 L CA 1.551 56.379 54.840 -0.020 0.000 0.748 103 L CB -0.481 41.572 42.059 -0.010 0.000 0.891 103 L HN 0.165 nan 8.230 nan 0.000 0.431 104 I N -1.907 118.644 120.570 -0.032 0.000 2.163 104 I HA -0.323 3.847 4.170 0.000 0.000 0.243 104 I C 2.357 178.439 176.117 -0.058 0.000 1.085 104 I CA 1.154 62.429 61.300 -0.042 0.000 1.347 104 I CB -0.515 37.455 38.000 -0.051 0.000 1.044 104 I HN 0.039 nan 8.210 nan 0.000 0.408 105 V N 0.951 120.822 119.914 -0.072 0.000 2.287 105 V HA -0.306 3.814 4.120 0.000 0.000 0.248 105 V C 2.475 178.532 176.094 -0.063 0.000 1.053 105 V CA 1.898 64.148 62.300 -0.083 0.000 1.027 105 V CB -0.723 31.045 31.823 -0.092 0.000 0.646 105 V HN 0.388 nan 8.190 nan 0.000 0.447 106 K N 0.065 120.436 120.400 -0.049 0.000 2.063 106 K HA -0.173 4.147 4.320 0.000 0.000 0.208 106 K C 2.317 178.896 176.600 -0.034 0.000 1.048 106 K CA 1.528 57.792 56.287 -0.039 0.000 0.928 106 K CB -0.447 32.035 32.500 -0.030 0.000 0.713 106 K HN 0.488 nan 8.250 nan 0.000 0.442 107 A N 1.301 124.102 122.820 -0.032 0.000 1.902 107 A HA -0.175 4.145 4.320 0.000 0.000 0.217 107 A C 2.131 179.697 177.584 -0.029 0.000 1.181 107 A CA 1.553 53.574 52.037 -0.027 0.000 0.623 107 A CB -0.440 18.546 19.000 -0.023 0.000 0.818 107 A HN 0.201 nan 8.150 nan 0.000 0.443 108 M N -0.922 118.655 119.600 -0.038 0.000 2.175 108 M HA -0.206 4.274 4.480 0.000 0.000 0.264 108 M C 2.416 178.694 176.300 -0.038 0.000 1.063 108 M CA 1.538 56.814 55.300 -0.040 0.000 1.119 108 M CB -0.370 32.197 32.600 -0.055 0.000 1.377 108 M HN 0.515 nan 8.290 nan 0.000 0.415 109 Q N -0.414 119.360 119.800 -0.043 0.000 2.079 109 Q HA -0.085 4.255 4.340 0.000 0.000 0.200 109 Q C 2.219 178.202 176.000 -0.029 0.000 0.974 109 Q CA 1.414 57.194 55.803 -0.039 0.000 0.840 109 Q CB -0.404 28.308 28.738 -0.043 0.000 0.898 109 Q HN 0.660 nan 8.270 nan 0.000 0.430 110 G N 1.339 110.123 108.800 -0.027 0.000 2.402 110 G HA2 -0.249 3.711 3.960 0.000 0.000 0.216 110 G HA3 -0.249 3.711 3.960 0.000 0.000 0.216 110 G C 1.425 176.313 174.900 -0.019 0.000 1.162 110 G CA 0.536 45.623 45.100 -0.021 0.000 0.777 110 G HN 0.249 nan 8.290 nan 0.000 0.539 111 L N 0.064 121.276 121.223 -0.019 0.000 2.081 111 L HA 0.024 4.364 4.340 0.000 0.000 0.212 111 L C 2.117 178.979 176.870 -0.013 0.000 1.080 111 L CA 1.579 56.410 54.840 -0.015 0.000 0.754 111 L CB -0.087 41.963 42.059 -0.015 0.000 0.893 111 L HN 0.213 nan 8.230 nan 0.000 0.433 112 L N -1.168 120.046 121.223 -0.014 0.000 2.728 112 L HA 0.158 4.498 4.340 0.000 0.000 0.238 112 L C 0.886 177.750 176.870 -0.011 0.000 1.143 112 L CA -0.246 54.587 54.840 -0.010 0.000 0.937 112 L CB -0.350 41.704 42.059 -0.009 0.000 1.225 112 L HN 0.040 nan 8.230 nan 0.000 0.507 113 K N 1.386 121.778 120.400 -0.014 0.000 2.485 113 K HA -0.021 4.299 4.320 0.000 0.000 0.277 113 K C -0.308 176.286 176.600 -0.010 0.000 0.990 113 K CA -0.281 55.999 56.287 -0.013 0.000 0.994 113 K CB 0.531 33.022 32.500 -0.015 0.000 0.906 113 K HN -0.050 nan 8.250 nan 0.000 0.488 114 D N 1.808 122.203 120.400 -0.008 0.000 2.488 114 D HA 0.045 4.685 4.640 0.000 0.000 0.238 114 D C 1.104 177.398 176.300 -0.009 0.000 1.138 114 D CA 1.686 55.682 54.000 -0.007 0.000 0.873 114 D CB 0.863 41.660 40.800 -0.005 0.000 1.183 114 D HN 0.819 nan 8.370 nan 0.000 0.458 115 G N 2.617 111.411 108.800 -0.010 0.000 2.258 115 G HA2 -0.272 3.688 3.960 0.000 0.000 0.233 115 G HA3 -0.272 3.688 3.960 0.000 0.000 0.233 115 G C 0.617 175.505 174.900 -0.019 0.000 1.006 115 G CA -0.262 44.830 45.100 -0.014 0.000 0.620 115 G HN 0.518 nan 8.290 nan 0.000 0.511 116 N N 1.850 120.539 118.700 -0.018 0.000 2.444 116 N HA 0.407 5.147 4.740 0.000 0.000 0.255 116 N C -0.947 174.547 175.510 -0.027 0.000 1.255 116 N CA -1.086 51.951 53.050 -0.022 0.000 0.933 116 N CB 0.771 39.247 38.487 -0.019 0.000 1.143 116 N HN 0.059 nan 8.380 nan 0.000 0.453 117 P HA -0.150 nan 4.420 nan 0.000 0.211 117 P C 1.398 178.680 177.300 -0.030 0.000 1.181 117 P CA 1.190 64.264 63.100 -0.044 0.000 0.929 117 P CB 0.157 31.828 31.700 -0.048 0.000 0.789 118 I N 0.015 120.574 120.570 -0.019 0.000 2.091 118 I HA -0.218 3.952 4.170 0.000 0.000 0.239 118 I C -0.563 175.553 176.117 -0.001 0.000 1.061 118 I CA 2.581 63.877 61.300 -0.007 0.000 1.317 118 I CB -1.949 36.049 38.000 -0.003 0.000 1.031 118 I HN 0.131 nan 8.210 nan 0.000 0.401 119 P HA -0.105 nan 4.420 nan 0.000 0.218 119 P C 1.674 178.976 177.300 0.004 0.000 1.148 119 P CA 1.537 64.639 63.100 0.004 0.000 0.822 119 P CB -0.057 31.644 31.700 0.001 0.000 0.784 120 S N 0.265 115.962 115.700 -0.004 0.000 2.355 120 S HA -0.082 4.388 4.470 0.000 0.000 0.222 120 S C 2.224 176.827 174.600 0.005 0.000 1.031 120 S CA 1.387 59.584 58.200 -0.005 0.000 0.993 120 S CB -1.038 62.148 63.200 -0.023 0.000 0.859 120 S HN 0.192 nan 8.310 nan 0.000 0.453 121 A N 1.577 124.399 122.820 0.003 0.000 1.883 121 A HA -0.080 4.240 4.320 0.000 0.000 0.217 121 A C 2.089 179.693 177.584 0.033 0.000 1.186 121 A CA 1.361 53.414 52.037 0.026 0.000 0.624 121 A CB -0.843 18.172 19.000 0.025 0.000 0.822 121 A HN 0.466 nan 8.150 nan 0.000 0.444 122 I N -0.128 120.457 120.570 0.024 0.000 2.127 122 I HA -0.318 3.852 4.170 0.000 0.000 0.241 122 I C 2.827 178.961 176.117 0.027 0.000 1.075 122 I CA 1.318 62.633 61.300 0.025 0.000 1.334 122 I CB -0.322 37.692 38.000 0.024 0.000 1.040 122 I HN 0.350 nan 8.210 nan 0.000 0.405 123 A N 0.178 123.014 122.820 0.027 0.000 2.216 123 A HA 0.113 4.433 4.320 0.000 0.000 0.214 123 A C 2.025 179.627 177.584 0.030 0.000 1.160 123 A CA 1.492 53.547 52.037 0.029 0.000 0.725 123 A CB -0.509 18.506 19.000 0.026 0.000 0.784 123 A HN 0.469 nan 8.150 nan 0.000 0.472 124 A N -1.176 121.664 122.820 0.033 0.000 2.470 124 A HA 0.339 4.659 4.320 0.000 0.000 0.251 124 A C 0.597 178.203 177.584 0.038 0.000 1.245 124 A CA -0.021 52.039 52.037 0.038 0.000 0.932 124 A CB -0.214 18.816 19.000 0.050 0.000 1.037 124 A HN 0.368 nan 8.150 nan 0.000 0.522 125 N N 0.656 119.374 118.700 0.029 0.000 2.725 125 N HA -0.155 4.585 4.740 0.000 0.000 0.251 125 N C -0.070 175.458 175.510 0.029 0.000 1.031 125 N CA 1.274 54.335 53.050 0.018 0.000 0.720 125 N CB -1.101 37.389 38.487 0.005 0.000 0.930 125 N HN 0.886 nan 8.380 nan 0.000 0.543 126 S N -2.261 113.470 115.700 0.053 0.000 2.651 126 S HA 0.842 5.312 4.470 0.000 0.000 0.279 126 S C 0.434 175.095 174.600 0.102 0.000 1.148 126 S CA 0.012 58.263 58.200 0.086 0.000 0.837 126 S CB 2.370 65.665 63.200 0.159 0.000 1.138 126 S HN 0.235 nan 8.310 nan 0.000 0.478 127 G N 0.051 108.932 108.800 0.135 0.000 2.543 127 G HA2 0.648 4.608 3.960 0.000 0.000 0.267 127 G HA3 0.648 4.608 3.960 0.000 0.000 0.267 127 G C -0.847 174.180 174.900 0.212 0.000 1.406 127 G CA -1.009 44.170 45.100 0.133 0.000 1.048 127 G HN 0.766 nan 8.290 nan 0.000 0.548 128 I N 0.271 120.937 120.570 0.159 0.000 2.392 128 I HA 0.515 4.685 4.170 0.000 0.000 0.295 128 I C -0.522 175.709 176.117 0.191 0.000 0.985 128 I CA -0.395 60.959 61.300 0.089 0.000 1.221 128 I CB 1.503 39.514 38.000 0.017 0.000 1.366 128 I HN 0.635 nan 8.210 nan 0.000 0.467 129 Y N 0.000 120.299 120.300 -0.001 0.000 2.660 129 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 129 Y CA 0.000 58.099 58.100 -0.001 0.000 1.940 129 Y CB 0.000 38.459 38.460 -0.001 0.000 1.050 129 Y HN 0.000 nan 8.280 nan 0.000 0.758