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 2p7q_1_C DATA FIRST_RESID 1 DATA SEQUENCE MISGLSHITL IVKDLNKTTA FLQNIFNAEE IYSSGDKTFS LSKEKFFLIA DATA SEQUENCE GLWICIMEGD SLQERTYNHI AFQIQSEEVD EYTERIKALG VEMKPERPRV DATA SEQUENCE XXXGRSIYFY DFDNHLFELH AGTLEQRLK 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 0.000 176.294 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 I N 1.843 122.405 120.570 -0.014 0.000 2.452 2 I HA 0.110 4.294 4.170 0.023 0.000 0.287 2 I C 1.113 177.223 176.117 -0.012 0.000 1.079 2 I CA 0.596 61.886 61.300 -0.016 0.000 1.387 2 I CB 0.928 38.912 38.000 -0.026 0.000 1.404 2 I HN 0.701 nan 8.210 nan 0.000 0.522 3 S N 4.507 120.204 115.700 -0.005 0.000 2.402 3 S HA 0.104 4.588 4.470 0.023 0.000 0.229 3 S C 1.028 175.628 174.600 -0.000 0.000 1.021 3 S CA 0.857 59.057 58.200 0.001 0.000 0.974 3 S CB 0.124 63.331 63.200 0.011 0.000 0.800 3 S HN 0.979 nan 8.310 nan 0.000 0.484 4 G N 0.215 109.011 108.800 -0.006 0.000 2.398 4 G HA2 0.322 4.296 3.960 0.023 0.000 0.251 4 G HA3 0.322 4.296 3.960 0.023 0.000 0.251 4 G C -2.018 172.869 174.900 -0.021 0.000 1.277 4 G CA -0.901 44.192 45.100 -0.011 0.000 0.927 4 G HN 0.194 nan 8.290 nan 0.000 0.477 5 L N 1.147 122.358 121.223 -0.019 0.000 2.326 5 L HA 0.719 5.072 4.340 0.023 0.000 0.278 5 L C 1.601 178.473 176.870 0.003 0.000 1.092 5 L CA 0.948 55.764 54.840 -0.041 0.000 0.810 5 L CB 1.709 43.740 42.059 -0.048 0.000 1.153 5 L HN 0.741 nan 8.230 nan 0.000 0.439 6 S N 3.545 119.220 115.700 -0.041 0.000 2.438 6 S HA 0.192 4.676 4.470 0.023 0.000 0.220 6 S C 0.137 174.785 174.600 0.080 0.000 1.045 6 S CA 0.621 58.862 58.200 0.068 0.000 0.940 6 S CB -0.087 63.131 63.200 0.029 0.000 0.863 6 S HN 0.886 nan 8.310 nan 0.000 0.539 7 H N -1.549 117.369 119.070 -0.255 0.000 2.904 7 H HA 0.439 5.009 4.556 0.023 0.000 0.290 7 H C -1.792 173.332 175.328 -0.339 0.000 1.437 7 H CA -0.915 54.876 56.048 -0.428 0.000 1.147 7 H CB 0.062 29.081 29.762 -1.238 0.000 1.824 7 H HN 0.266 nan 8.280 nan 0.000 0.505 8 I N 1.618 122.068 120.570 -0.201 0.000 2.466 8 I HA 0.262 4.446 4.170 0.023 0.000 0.289 8 I C -0.555 175.524 176.117 -0.063 0.000 1.026 8 I CA -0.427 60.779 61.300 -0.156 0.000 1.078 8 I CB 2.245 40.191 38.000 -0.089 0.000 1.249 8 I HN 0.521 nan 8.210 nan 0.000 0.429 9 T N 7.130 121.657 114.554 -0.044 0.000 2.779 9 T HA 0.610 4.974 4.350 0.023 0.000 0.280 9 T C -0.298 174.400 174.700 -0.003 0.000 0.987 9 T CA -0.441 61.663 62.100 0.006 0.000 0.966 9 T CB 1.040 69.930 68.868 0.036 0.000 0.933 9 T HN 0.257 nan 8.240 nan 0.000 0.442 10 L N 3.887 125.112 121.223 0.004 0.000 2.346 10 L HA 0.613 4.967 4.340 0.023 0.000 0.274 10 L C -0.504 176.416 176.870 0.082 0.000 1.007 10 L CA -1.319 53.492 54.840 -0.049 0.000 0.818 10 L CB 1.589 43.468 42.059 -0.301 0.000 1.284 10 L HN 0.369 nan 8.230 nan 0.000 0.424 11 I N 3.720 124.398 120.570 0.179 0.000 2.359 11 I HA 0.503 4.687 4.170 0.023 0.000 0.294 11 I C 0.175 176.447 176.117 0.259 0.000 0.987 11 I CA -0.486 60.926 61.300 0.187 0.000 1.225 11 I CB 1.643 39.732 38.000 0.148 0.000 1.366 11 I HN 0.345 nan 8.210 nan 0.000 0.466 12 V N 3.456 123.490 119.914 0.201 0.000 3.130 12 V HA 0.552 4.686 4.120 0.023 0.000 0.310 12 V C 0.585 176.762 176.094 0.137 0.000 1.158 12 V CA -0.863 61.558 62.300 0.201 0.000 1.029 12 V CB 2.546 34.501 31.823 0.219 0.000 1.057 12 V HN 0.768 nan 8.190 nan 0.000 0.436 13 K N -0.337 120.133 120.400 0.117 0.000 2.137 13 K HA 0.107 4.441 4.320 0.023 0.000 0.202 13 K C 0.183 176.822 176.600 0.064 0.000 1.052 13 K CA 1.104 57.437 56.287 0.077 0.000 0.961 13 K CB 0.238 32.772 32.500 0.057 0.000 0.741 13 K HN 0.885 nan 8.250 nan 0.000 0.452 14 D N 1.044 121.484 120.400 0.067 0.000 2.408 14 D HA 0.018 4.672 4.640 0.023 0.000 0.261 14 D C 0.649 176.999 176.300 0.083 0.000 1.190 14 D CA -0.223 53.803 54.000 0.042 0.000 0.910 14 D CB 1.437 42.220 40.800 -0.029 0.000 1.097 14 D HN 0.005 nan 8.370 nan 0.000 0.522 15 L N 4.681 125.966 121.223 0.104 0.000 2.081 15 L HA -0.159 4.195 4.340 0.023 0.000 0.212 15 L C 1.259 178.227 176.870 0.163 0.000 1.080 15 L CA 1.897 56.826 54.840 0.148 0.000 0.754 15 L CB -0.376 41.765 42.059 0.136 0.000 0.893 15 L HN 0.256 nan 8.230 nan 0.000 0.433 16 N N -0.663 118.105 118.700 0.112 0.000 2.354 16 N HA -0.085 4.669 4.740 0.023 0.000 0.179 16 N C 1.713 177.287 175.510 0.107 0.000 1.021 16 N CA 0.840 53.958 53.050 0.114 0.000 0.887 16 N CB -0.055 38.474 38.487 0.070 0.000 0.974 16 N HN 0.414 nan 8.380 nan 0.000 0.437 17 K N -0.066 120.365 120.400 0.051 0.000 2.031 17 K HA 0.024 4.358 4.320 0.023 0.000 0.205 17 K C 1.676 178.415 176.600 0.233 0.000 1.049 17 K CA 1.277 57.557 56.287 -0.012 0.000 0.939 17 K CB -0.131 32.172 32.500 -0.329 0.000 0.717 17 K HN 0.090 nan 8.250 nan 0.000 0.438 18 T N 0.750 115.471 114.554 0.279 0.000 2.759 18 T HA -0.145 4.219 4.350 0.023 0.000 0.269 18 T C 1.839 176.713 174.700 0.291 0.000 1.042 18 T CA 1.778 64.093 62.100 0.359 0.000 1.140 18 T CB -0.354 68.662 68.868 0.246 0.000 0.864 18 T HN 0.281 nan 8.240 nan 0.000 0.455 19 T N 1.877 116.572 114.554 0.235 0.000 2.708 19 T HA -0.060 4.304 4.350 0.023 0.000 0.266 19 T C 2.395 177.205 174.700 0.185 0.000 1.037 19 T CA 1.256 63.483 62.100 0.212 0.000 1.146 19 T CB -0.559 68.540 68.868 0.385 0.000 0.865 19 T HN 0.457 nan 8.240 nan 0.000 0.435 20 A N 0.770 123.725 122.820 0.224 0.000 1.933 20 A HA -0.027 4.307 4.320 0.023 0.000 0.218 20 A C 1.993 179.709 177.584 0.220 0.000 1.175 20 A CA 1.351 53.506 52.037 0.196 0.000 0.628 20 A CB -0.908 18.200 19.000 0.181 0.000 0.814 20 A HN 0.509 nan 8.150 nan 0.000 0.444 21 F N 0.755 120.798 119.950 0.155 0.000 2.051 21 F HA -0.152 4.390 4.527 0.024 0.000 0.296 21 F C 1.913 177.742 175.800 0.049 0.000 1.122 21 F CA 1.958 60.037 58.000 0.131 0.000 1.201 21 F CB -0.400 38.717 39.000 0.194 0.000 0.978 21 F HN 0.130 nan 8.300 nan 0.000 0.472 22 L N -0.113 121.159 121.223 0.082 0.000 2.187 22 L HA -0.240 4.114 4.340 0.023 0.000 0.213 22 L C 2.424 179.231 176.870 -0.105 0.000 1.100 22 L CA 1.380 56.139 54.840 -0.135 0.000 0.765 22 L CB -0.824 40.941 42.059 -0.490 0.000 0.904 22 L HN 0.365 nan 8.230 nan 0.000 0.437 23 Q N -0.204 119.567 119.800 -0.048 0.000 2.033 23 Q HA -0.115 4.239 4.340 0.023 0.000 0.196 23 Q C 1.978 177.966 176.000 -0.021 0.000 0.970 23 Q CA 1.365 57.178 55.803 0.017 0.000 0.828 23 Q CB -0.055 28.738 28.738 0.092 0.000 0.895 23 Q HN 0.590 nan 8.270 nan 0.000 0.440 24 N N 0.205 118.879 118.700 -0.043 0.000 2.166 24 N HA -0.106 4.647 4.740 0.023 0.000 0.186 24 N C 1.763 177.167 175.510 -0.176 0.000 1.019 24 N CA 0.922 53.924 53.050 -0.080 0.000 0.856 24 N CB 0.082 38.541 38.487 -0.047 0.000 0.993 24 N HN 0.194 nan 8.380 nan 0.000 0.426 25 I N -0.474 119.898 120.570 -0.331 0.000 2.385 25 I HA -0.074 4.110 4.170 0.023 0.000 0.244 25 I C 0.832 176.631 176.117 -0.530 0.000 1.089 25 I CA 0.932 61.901 61.300 -0.553 0.000 1.410 25 I CB -0.037 37.315 38.000 -1.080 0.000 1.117 25 I HN -0.010 nan 8.210 nan 0.000 0.429 26 F N 1.062 120.805 119.950 -0.345 0.000 2.727 26 F HA 0.221 4.761 4.527 0.021 0.000 0.302 26 F C 0.522 176.214 175.800 -0.179 0.000 1.097 26 F CA -0.199 57.611 58.000 -0.316 0.000 1.330 26 F CB -0.440 38.247 39.000 -0.522 0.000 1.084 26 F HN 0.074 nan 8.300 nan 0.000 0.578 27 N N 0.386 119.099 118.700 0.022 0.000 2.740 27 N HA -0.189 4.565 4.740 0.023 0.000 0.248 27 N C 0.280 175.830 175.510 0.067 0.000 1.062 27 N CA 0.610 53.682 53.050 0.038 0.000 0.704 27 N CB -1.309 37.203 38.487 0.041 0.000 0.968 27 N HN 0.331 nan 8.380 nan 0.000 0.547 28 A N 0.333 123.191 122.820 0.063 0.000 2.448 28 A HA 0.223 4.557 4.320 0.023 0.000 0.239 28 A C 0.691 178.422 177.584 0.246 0.000 1.080 28 A CA 0.262 52.367 52.037 0.113 0.000 0.779 28 A CB 0.604 19.578 19.000 -0.043 0.000 1.026 28 A HN 0.286 nan 8.150 nan 0.000 0.499 29 E N 0.765 121.160 120.200 0.325 0.000 2.182 29 E HA 0.188 4.552 4.350 0.023 0.000 0.258 29 E C -0.864 175.878 176.600 0.236 0.000 0.879 29 E CA -0.284 56.266 56.400 0.250 0.000 0.754 29 E CB 0.886 30.672 29.700 0.144 0.000 1.162 29 E HN 0.741 nan 8.360 nan 0.000 0.419 30 E N 4.905 125.180 120.200 0.125 0.000 2.265 30 E HA 0.040 4.404 4.350 0.023 0.000 0.272 30 E C 0.764 177.287 176.600 -0.127 0.000 1.067 30 E CA 0.125 56.359 56.400 -0.277 0.000 0.900 30 E CB 0.335 29.885 29.700 -0.249 0.000 1.017 30 E HN 0.622 nan 8.360 nan 0.000 0.431 31 I N 2.263 122.769 120.570 -0.106 0.000 4.147 31 I HA 0.366 4.550 4.170 0.023 0.000 0.329 31 I C -0.928 175.229 176.117 0.067 0.000 1.424 31 I CA -0.636 60.664 61.300 -0.000 0.000 1.127 31 I CB 0.480 38.503 38.000 0.038 0.000 1.128 31 I HN 0.380 nan 8.210 nan 0.000 0.417 32 Y N 0.663 120.848 120.300 -0.191 0.000 2.409 32 Y HA 0.606 5.173 4.550 0.029 0.000 0.321 32 Y C -1.695 174.000 175.900 -0.341 0.000 1.209 32 Y CA -0.805 57.126 58.100 -0.282 0.000 1.086 32 Y CB 1.636 39.832 38.460 -0.440 0.000 1.320 32 Y HN 0.032 nan 8.280 nan 0.000 0.440 33 S N 4.005 119.099 115.700 -1.011 0.000 2.547 33 S HA 0.889 5.373 4.470 0.023 0.000 0.281 33 S C -1.447 172.616 174.600 -0.894 0.000 1.118 33 S CA 0.021 57.777 58.200 -0.740 0.000 0.947 33 S CB 1.575 64.547 63.200 -0.381 0.000 1.053 33 S HN 0.909 nan 8.310 nan 0.000 0.482 34 S N 2.298 117.649 115.700 -0.582 0.000 2.703 34 S HA 0.904 5.388 4.470 0.023 0.000 0.273 34 S C -0.624 173.892 174.600 -0.140 0.000 1.178 34 S CA 0.367 58.350 58.200 -0.362 0.000 0.838 34 S CB 0.969 63.964 63.200 -0.343 0.000 1.178 34 S HN 2.260 nan 8.310 nan 0.000 0.494 35 G N 1.517 110.289 108.800 -0.048 0.000 2.742 35 G HA2 0.280 4.253 3.960 0.023 0.000 0.686 35 G HA3 0.280 4.253 3.960 0.023 0.000 0.686 35 G C -1.893 173.025 174.900 0.030 0.000 1.220 35 G CA -0.186 44.918 45.100 0.007 0.000 0.783 35 G HN 0.731 nan 8.290 nan 0.000 0.646 36 D N 1.121 121.564 120.400 0.071 0.000 2.479 36 D HA 0.309 4.963 4.640 0.023 0.000 0.246 36 D C 1.294 177.656 176.300 0.103 0.000 1.336 36 D CA -0.709 53.350 54.000 0.100 0.000 0.967 36 D CB 1.199 42.115 40.800 0.192 0.000 1.275 36 D HN 0.403 nan 8.370 nan 0.000 0.577 37 K N 0.474 120.914 120.400 0.067 0.000 2.074 37 K HA -0.133 4.201 4.320 0.023 0.000 0.209 37 K C 1.656 178.303 176.600 0.079 0.000 1.048 37 K CA 1.831 58.154 56.287 0.060 0.000 0.926 37 K CB -0.071 32.453 32.500 0.040 0.000 0.713 37 K HN 0.475 nan 8.250 nan 0.000 0.444 38 T N -1.921 112.686 114.554 0.088 0.000 3.160 38 T HA -0.030 4.334 4.350 0.023 0.000 0.257 38 T C 0.799 175.619 174.700 0.200 0.000 1.147 38 T CA 0.260 62.419 62.100 0.099 0.000 1.064 38 T CB -0.039 68.859 68.868 0.050 0.000 0.949 38 T HN 0.042 nan 8.240 nan 0.000 0.526 39 F N 1.796 121.748 119.950 0.004 0.000 2.775 39 F HA 0.529 5.064 4.527 0.014 0.000 0.313 39 F C 0.847 176.653 175.800 0.010 0.000 1.121 39 F CA -1.717 56.287 58.000 0.006 0.000 1.206 39 F CB -0.133 38.869 39.000 0.004 0.000 1.052 39 F HN 0.230 nan 8.300 nan 0.000 0.524 40 S N 1.671 117.422 115.700 0.085 0.000 3.484 40 S HA -0.201 4.283 4.470 0.023 0.000 0.384 40 S C -0.711 173.860 174.600 -0.049 0.000 0.932 40 S CA 0.533 58.733 58.200 -0.001 0.000 1.293 40 S CB -1.584 61.598 63.200 -0.030 0.000 0.919 40 S HN 0.367 nan 8.310 nan 0.000 0.540 41 L N 3.125 124.347 121.223 -0.001 0.000 2.491 41 L HA 0.397 4.751 4.340 0.023 0.000 0.267 41 L C 0.528 177.416 176.870 0.031 0.000 0.971 41 L CA -0.577 54.261 54.840 -0.004 0.000 0.857 41 L CB 2.116 44.174 42.059 -0.001 0.000 1.226 41 L HN 0.493 nan 8.230 nan 0.000 0.408 42 S N 2.013 117.733 115.700 0.032 0.000 2.558 42 S HA 0.212 4.696 4.470 0.023 0.000 0.288 42 S C 0.141 174.772 174.600 0.052 0.000 1.318 42 S CA -0.666 57.562 58.200 0.046 0.000 1.056 42 S CB 0.686 63.919 63.200 0.054 0.000 0.853 42 S HN 0.378 nan 8.310 nan 0.000 0.505 43 K N 2.239 122.670 120.400 0.051 0.000 2.319 43 K HA 0.223 4.556 4.320 0.023 0.000 0.265 43 K C 0.517 177.158 176.600 0.068 0.000 1.000 43 K CA 0.108 56.420 56.287 0.042 0.000 0.943 43 K CB 0.253 32.779 32.500 0.043 0.000 0.950 43 K HN 0.994 nan 8.250 nan 0.000 0.485 44 E N 0.099 120.329 120.200 0.050 0.000 2.396 44 E HA 0.444 4.807 4.350 0.023 0.000 0.280 44 E C -1.457 175.173 176.600 0.051 0.000 1.065 44 E CA -1.024 55.443 56.400 0.112 0.000 0.831 44 E CB 1.548 31.350 29.700 0.170 0.000 1.272 44 E HN 0.344 nan 8.360 nan 0.000 0.443 45 K N 0.981 121.491 120.400 0.184 0.000 2.533 45 K HA 0.524 4.858 4.320 0.023 0.000 0.272 45 K C -1.437 175.435 176.600 0.454 0.000 0.985 45 K CA -0.791 55.545 56.287 0.083 0.000 0.876 45 K CB 2.068 34.544 32.500 -0.040 0.000 1.452 45 K HN 0.413 nan 8.250 nan 0.000 0.439 46 F N 1.557 121.513 119.950 0.011 0.000 2.520 46 F HA 0.533 5.074 4.527 0.024 0.000 0.322 46 F C -0.563 175.150 175.800 -0.145 0.000 1.103 46 F CA -1.052 57.049 58.000 0.167 0.000 0.926 46 F CB 1.329 40.491 39.000 0.270 0.000 1.154 46 F HN 0.292 nan 8.300 nan 0.000 0.453 47 F N 2.462 122.652 119.950 0.400 0.000 2.603 47 F HA 0.608 5.142 4.527 0.011 0.000 0.317 47 F C -0.742 175.181 175.800 0.205 0.000 1.066 47 F CA -0.890 57.251 58.000 0.236 0.000 0.941 47 F CB 2.019 41.113 39.000 0.155 0.000 1.291 47 F HN 0.126 nan 8.300 nan 0.000 0.472 48 L N 3.416 124.843 121.223 0.340 0.000 2.341 48 L HA 0.610 4.964 4.340 0.023 0.000 0.278 48 L C -1.015 175.962 176.870 0.178 0.000 1.005 48 L CA -0.500 54.473 54.840 0.222 0.000 0.818 48 L CB 1.805 43.949 42.059 0.140 0.000 1.259 48 L HN 0.475 nan 8.230 nan 0.000 0.418 49 I N 3.754 124.410 120.570 0.144 0.000 2.468 49 I HA 0.318 4.501 4.170 0.023 0.000 0.284 49 I C 0.584 176.783 176.117 0.136 0.000 1.038 49 I CA -0.646 60.694 61.300 0.067 0.000 1.083 49 I CB 1.812 39.735 38.000 -0.129 0.000 1.223 49 I HN 0.831 nan 8.210 nan 0.000 0.443 50 A N 4.560 127.451 122.820 0.119 0.000 2.745 50 A HA -0.107 4.227 4.320 0.023 0.000 0.296 50 A C 1.426 179.088 177.584 0.130 0.000 1.500 50 A CA 1.118 53.234 52.037 0.131 0.000 0.766 50 A CB -1.787 17.317 19.000 0.173 0.000 1.030 50 A HN 1.930 nan 8.150 nan 0.000 0.489 51 G N -3.185 105.685 108.800 0.116 0.000 2.179 51 G HA2 -0.033 3.941 3.960 0.023 0.000 0.260 51 G HA3 -0.033 3.941 3.960 0.023 0.000 0.260 51 G C 0.103 175.085 174.900 0.137 0.000 0.977 51 G CA 0.737 45.900 45.100 0.105 0.000 0.641 51 G HN 2.094 nan 8.290 nan 0.000 0.533 52 L N 0.589 121.920 121.223 0.179 0.000 2.275 52 L HA 0.739 5.093 4.340 0.023 0.000 0.288 52 L C 0.136 177.177 176.870 0.285 0.000 1.046 52 L CA -1.817 53.155 54.840 0.219 0.000 0.805 52 L CB 0.511 42.722 42.059 0.253 0.000 1.193 52 L HN 0.203 nan 8.230 nan 0.000 0.426 53 W N 8.057 129.395 121.300 0.063 0.000 2.585 53 W HA 0.316 4.988 4.660 0.019 0.000 0.337 53 W C -1.136 175.413 176.519 0.051 0.000 1.226 53 W CA -1.016 56.346 57.345 0.027 0.000 1.463 53 W CB -0.085 29.356 29.460 -0.032 0.000 1.458 53 W HN 0.227 nan 8.180 nan 0.000 0.458 54 I N 7.500 128.307 120.570 0.396 0.000 2.377 54 I HA 0.177 4.361 4.170 0.023 0.000 0.293 54 I C 0.131 176.418 176.117 0.284 0.000 0.987 54 I CA -1.196 60.241 61.300 0.229 0.000 1.185 54 I CB 0.573 38.701 38.000 0.213 0.000 1.341 54 I HN 0.326 nan 8.210 nan 0.000 0.455 55 C N 7.932 127.298 119.300 0.109 0.000 2.417 55 C HA 0.727 5.201 4.460 0.023 0.000 0.324 55 C C -0.582 174.568 174.990 0.266 0.000 1.240 55 C CA -0.399 58.752 59.018 0.220 0.000 1.632 55 C CB 0.559 28.263 27.740 -0.059 0.000 2.241 55 C HN 0.579 nan 8.230 nan 0.000 0.499 56 I N 6.503 127.306 120.570 0.388 0.000 2.418 56 I HA 0.439 4.623 4.170 0.023 0.000 0.287 56 I C -0.192 176.087 176.117 0.269 0.000 1.008 56 I CA -0.409 61.070 61.300 0.298 0.000 1.104 56 I CB 1.327 39.542 38.000 0.358 0.000 1.264 56 I HN 0.784 nan 8.210 nan 0.000 0.438 57 M N 4.877 124.597 119.600 0.200 0.000 2.321 57 M HA 0.392 4.886 4.480 0.023 0.000 0.315 57 M C -0.311 176.074 176.300 0.142 0.000 1.052 57 M CA -0.501 54.901 55.300 0.169 0.000 0.936 57 M CB 2.136 34.826 32.600 0.150 0.000 1.639 57 M HN 0.510 nan 8.290 nan 0.000 0.433 58 E N 2.327 122.600 120.200 0.123 0.000 2.316 58 E HA 0.535 4.899 4.350 0.023 0.000 0.275 58 E C -0.448 176.204 176.600 0.087 0.000 1.029 58 E CA 0.061 56.523 56.400 0.104 0.000 0.871 58 E CB 1.014 30.766 29.700 0.086 0.000 1.022 58 E HN 0.855 nan 8.360 nan 0.000 0.418 59 G N 2.553 111.403 108.800 0.084 0.000 2.606 59 G HA2 0.092 4.066 3.960 0.023 0.000 0.300 59 G HA3 0.092 4.066 3.960 0.023 0.000 0.300 59 G C -0.470 174.466 174.900 0.060 0.000 1.360 59 G CA -0.455 44.686 45.100 0.068 0.000 0.783 59 G HN 0.465 nan 8.290 nan 0.000 0.484 60 D N -0.140 120.288 120.400 0.047 0.000 2.338 60 D HA 0.113 4.767 4.640 0.023 0.000 0.208 60 D C 1.360 177.681 176.300 0.034 0.000 0.997 60 D CA 0.487 54.509 54.000 0.037 0.000 0.880 60 D CB 0.236 41.053 40.800 0.028 0.000 0.980 60 D HN 0.220 nan 8.370 nan 0.000 0.509 61 S N 1.685 117.407 115.700 0.037 0.000 2.973 61 S HA -0.036 4.448 4.470 0.023 0.000 0.357 61 S C 0.120 174.737 174.600 0.028 0.000 1.159 61 S CA -0.112 58.107 58.200 0.031 0.000 1.423 61 S CB -0.280 62.942 63.200 0.036 0.000 1.115 61 S HN 0.130 nan 8.310 nan 0.000 0.563 62 L N 4.058 125.287 121.223 0.010 0.000 2.334 62 L HA 0.432 4.785 4.340 0.023 0.000 0.277 62 L C 0.027 176.879 176.870 -0.030 0.000 1.075 62 L CA -0.072 54.762 54.840 -0.010 0.000 0.804 62 L CB 1.394 43.446 42.059 -0.012 0.000 1.174 62 L HN 0.600 nan 8.230 nan 0.000 0.438 63 Q N 3.405 123.162 119.800 -0.072 0.000 2.307 63 Q HA 0.294 4.648 4.340 0.023 0.000 0.262 63 Q C -0.598 175.358 176.000 -0.073 0.000 0.961 63 Q CA -0.674 55.085 55.803 -0.074 0.000 0.882 63 Q CB 1.051 29.725 28.738 -0.107 0.000 1.264 63 Q HN 0.751 nan 8.270 nan 0.000 0.446 64 E N 3.167 123.342 120.200 -0.041 0.000 2.459 64 E HA -0.115 4.248 4.350 0.023 0.000 0.264 64 E C -0.504 176.083 176.600 -0.021 0.000 1.055 64 E CA -0.130 56.252 56.400 -0.029 0.000 0.957 64 E CB 0.578 30.269 29.700 -0.015 0.000 0.952 64 E HN 0.437 nan 8.360 nan 0.000 0.448 65 R N 1.559 122.053 120.500 -0.010 0.000 2.296 65 R HA 0.095 4.449 4.340 0.023 0.000 0.323 65 R C -0.536 175.807 176.300 0.071 0.000 1.067 65 R CA 0.378 56.501 56.100 0.039 0.000 0.946 65 R CB 0.398 30.701 30.300 0.004 0.000 0.991 65 R HN 0.759 nan 8.270 nan 0.000 0.448 66 T N 0.583 115.197 114.554 0.101 0.000 2.804 66 T HA 0.144 4.508 4.350 0.023 0.000 0.290 66 T C -0.148 174.655 174.700 0.172 0.000 1.099 66 T CA -0.720 61.446 62.100 0.110 0.000 1.011 66 T CB 0.874 69.783 68.868 0.069 0.000 1.291 66 T HN 0.537 nan 8.240 nan 0.000 0.523 67 Y N 1.018 121.326 120.300 0.015 0.000 2.471 67 Y HA 0.362 4.926 4.550 0.023 0.000 0.286 67 Y C 0.708 176.688 175.900 0.134 0.000 1.188 67 Y CA -1.172 56.934 58.100 0.011 0.000 1.286 67 Y CB -0.645 37.801 38.460 -0.022 0.000 1.072 67 Y HN 0.528 nan 8.280 nan 0.000 0.517 68 N N 2.625 121.360 118.700 0.058 0.000 2.483 68 N HA 0.030 4.784 4.740 0.023 0.000 0.264 68 N C -0.516 174.970 175.510 -0.041 0.000 1.197 68 N CA 0.757 53.793 53.050 -0.024 0.000 0.927 68 N CB 0.297 38.762 38.487 -0.037 0.000 1.065 68 N HN 0.479 nan 8.380 nan 0.000 0.461 69 H N -0.317 118.573 119.070 -0.300 0.000 2.981 69 H HA 0.469 5.038 4.556 0.022 0.000 0.327 69 H C -1.475 173.658 175.328 -0.326 0.000 1.342 69 H CA -0.770 55.070 56.048 -0.346 0.000 1.123 69 H CB 0.559 30.100 29.762 -0.369 0.000 1.851 69 H HN 0.153 nan 8.280 nan 0.000 0.531 70 I N 1.154 121.542 120.570 -0.302 0.000 2.465 70 I HA 0.599 4.783 4.170 0.023 0.000 0.291 70 I C -0.190 175.804 176.117 -0.204 0.000 1.014 70 I CA -0.384 60.716 61.300 -0.334 0.000 1.093 70 I CB 1.737 39.560 38.000 -0.295 0.000 1.267 70 I HN 0.817 nan 8.210 nan 0.000 0.431 71 A N 6.013 128.654 122.820 -0.299 0.000 2.343 71 A HA 0.847 5.181 4.320 0.023 0.000 0.316 71 A C -1.219 176.209 177.584 -0.259 0.000 1.104 71 A CA -0.360 51.592 52.037 -0.141 0.000 0.768 71 A CB 0.467 19.406 19.000 -0.102 0.000 1.213 71 A HN 0.431 nan 8.150 nan 0.000 0.456 72 F N 0.392 120.404 119.950 0.103 0.000 2.432 72 F HA 0.559 5.100 4.527 0.023 0.000 0.329 72 F C 0.653 176.493 175.800 0.068 0.000 1.076 72 F CA -0.352 57.709 58.000 0.102 0.000 1.018 72 F CB 1.816 40.929 39.000 0.189 0.000 1.201 72 F HN 0.623 nan 8.300 nan 0.000 0.489 73 Q N 3.299 123.231 119.800 0.219 0.000 2.261 73 Q HA 0.627 4.981 4.340 0.023 0.000 0.252 73 Q C -0.833 175.220 176.000 0.089 0.000 0.915 73 Q CA -0.195 55.683 55.803 0.125 0.000 0.915 73 Q CB 0.950 29.744 28.738 0.092 0.000 1.204 73 Q HN 0.586 nan 8.270 nan 0.000 0.421 74 I N -0.980 119.611 120.570 0.035 0.000 3.354 74 I HA 0.572 4.756 4.170 0.023 0.000 0.316 74 I C -1.183 174.949 176.117 0.025 0.000 1.182 74 I CA -1.317 60.003 61.300 0.033 0.000 0.942 74 I CB 1.992 39.979 38.000 -0.022 0.000 1.299 74 I HN 0.314 nan 8.210 nan 0.000 0.473 75 Q N 1.167 121.001 119.800 0.056 0.000 2.235 75 Q HA 0.439 4.793 4.340 0.023 0.000 0.256 75 Q C 0.651 176.667 176.000 0.026 0.000 0.951 75 Q CA -0.667 55.153 55.803 0.028 0.000 0.890 75 Q CB 1.780 30.538 28.738 0.034 0.000 1.279 75 Q HN 0.809 nan 8.270 nan 0.000 0.444 76 S N 1.768 117.468 115.700 -0.001 0.000 2.372 76 S HA -0.201 4.283 4.470 0.023 0.000 0.227 76 S C 1.350 175.960 174.600 0.017 0.000 1.044 76 S CA 1.882 60.083 58.200 0.001 0.000 1.050 76 S CB 0.055 63.249 63.200 -0.009 0.000 0.901 76 S HN 0.699 nan 8.310 nan 0.000 0.447 77 E N 1.362 121.570 120.200 0.013 0.000 2.401 77 E HA -0.181 4.183 4.350 0.023 0.000 0.199 77 E C 1.063 177.669 176.600 0.010 0.000 1.023 77 E CA 1.008 57.413 56.400 0.008 0.000 0.859 77 E CB -0.391 29.309 29.700 0.000 0.000 0.780 77 E HN 0.659 nan 8.360 nan 0.000 0.523 78 E N 0.719 120.942 120.200 0.039 0.000 2.400 78 E HA 0.028 4.392 4.350 0.023 0.000 0.195 78 E C 2.133 178.799 176.600 0.111 0.000 1.012 78 E CA 0.387 56.818 56.400 0.052 0.000 0.875 78 E CB 0.220 30.000 29.700 0.134 0.000 0.859 78 E HN 0.033 nan 8.360 nan 0.000 0.498 79 V N 2.511 122.490 119.914 0.109 0.000 2.317 79 V HA -0.327 3.807 4.120 0.023 0.000 0.251 79 V C 1.749 177.886 176.094 0.071 0.000 1.065 79 V CA 2.171 64.533 62.300 0.104 0.000 1.049 79 V CB -0.461 31.399 31.823 0.061 0.000 0.651 79 V HN 0.269 nan 8.190 nan 0.000 0.450 80 D N -0.370 120.047 120.400 0.029 0.000 2.144 80 D HA -0.131 4.522 4.640 0.023 0.000 0.200 80 D C 2.199 178.483 176.300 -0.027 0.000 0.978 80 D CA 1.272 55.274 54.000 0.003 0.000 0.833 80 D CB -0.150 40.647 40.800 -0.007 0.000 0.961 80 D HN 0.622 nan 8.370 nan 0.000 0.470 81 E N -0.102 120.058 120.200 -0.066 0.000 2.077 81 E HA -0.176 4.188 4.350 0.023 0.000 0.193 81 E C 1.995 178.482 176.600 -0.190 0.000 0.989 81 E CA 0.817 57.122 56.400 -0.157 0.000 0.800 81 E CB -0.231 29.317 29.700 -0.253 0.000 0.746 81 E HN 0.436 nan 8.360 nan 0.000 0.452 82 Y N 0.757 120.979 120.300 -0.129 0.000 2.314 82 Y HA -0.135 4.428 4.550 0.022 0.000 0.293 82 Y C 2.669 178.438 175.900 -0.218 0.000 1.129 82 Y CA 1.103 59.083 58.100 -0.200 0.000 1.201 82 Y CB 0.085 38.419 38.460 -0.209 0.000 0.999 82 Y HN -0.001 nan 8.280 nan 0.000 0.541 83 T N -0.289 114.272 114.554 0.011 0.000 2.821 83 T HA -0.204 4.160 4.350 0.023 0.000 0.267 83 T C 1.785 176.454 174.700 -0.051 0.000 1.046 83 T CA 1.554 63.635 62.100 -0.032 0.000 1.139 83 T CB -0.182 68.688 68.868 0.004 0.000 0.871 83 T HN 0.481 nan 8.240 nan 0.000 0.454 84 E N 1.256 121.425 120.200 -0.052 0.000 2.107 84 E HA -0.157 4.207 4.350 0.023 0.000 0.191 84 E C 2.327 178.882 176.600 -0.075 0.000 0.982 84 E CA 0.865 57.232 56.400 -0.055 0.000 0.809 84 E CB -0.090 29.575 29.700 -0.058 0.000 0.756 84 E HN 0.386 nan 8.360 nan 0.000 0.459 85 R N 0.655 121.091 120.500 -0.108 0.000 2.062 85 R HA -0.060 4.294 4.340 0.023 0.000 0.231 85 R C 2.578 178.796 176.300 -0.137 0.000 1.136 85 R CA 1.621 57.645 56.100 -0.128 0.000 0.948 85 R CB -0.335 29.863 30.300 -0.170 0.000 0.845 85 R HN 0.222 nan 8.270 nan 0.000 0.430 86 I N 0.872 121.323 120.570 -0.199 0.000 2.286 86 I HA -0.263 3.921 4.170 0.023 0.000 0.248 86 I C 2.335 178.390 176.117 -0.103 0.000 1.115 86 I CA 1.216 62.363 61.300 -0.256 0.000 1.392 86 I CB -0.258 37.455 38.000 -0.478 0.000 1.065 86 I HN 0.192 nan 8.210 nan 0.000 0.418 87 K N 1.664 122.021 120.400 -0.070 0.000 2.026 87 K HA -0.124 4.210 4.320 0.023 0.000 0.208 87 K C 2.094 178.696 176.600 0.003 0.000 1.048 87 K CA 1.718 57.997 56.287 -0.013 0.000 0.929 87 K CB -0.443 32.050 32.500 -0.011 0.000 0.713 87 K HN 0.256 nan 8.250 nan 0.000 0.439 88 A N 0.612 123.423 122.820 -0.016 0.000 1.986 88 A HA -0.135 4.199 4.320 0.023 0.000 0.220 88 A C 2.100 179.700 177.584 0.025 0.000 1.171 88 A CA 1.669 53.705 52.037 -0.002 0.000 0.640 88 A CB -0.711 18.276 19.000 -0.023 0.000 0.811 88 A HN 0.344 nan 8.150 nan 0.000 0.451 89 L N -1.928 119.314 121.223 0.032 0.000 2.217 89 L HA 0.089 4.443 4.340 0.023 0.000 0.211 89 L C 1.933 178.889 176.870 0.144 0.000 1.107 89 L CA 0.755 55.652 54.840 0.095 0.000 0.783 89 L CB -0.514 41.611 42.059 0.110 0.000 0.919 89 L HN 0.609 nan 8.230 nan 0.000 0.442 90 G N 0.251 109.121 108.800 0.117 0.000 2.157 90 G HA2 -0.247 3.727 3.960 0.023 0.000 0.239 90 G HA3 -0.247 3.727 3.960 0.023 0.000 0.239 90 G C 0.379 175.383 174.900 0.172 0.000 0.982 90 G CA 0.122 45.303 45.100 0.134 0.000 0.650 90 G HN 0.234 nan 8.290 nan 0.000 0.527 91 V N -1.312 118.713 119.914 0.186 0.000 2.881 91 V HA 0.685 4.819 4.120 0.023 0.000 0.303 91 V C 0.769 176.985 176.094 0.203 0.000 1.070 91 V CA -0.285 62.130 62.300 0.191 0.000 1.074 91 V CB 1.591 33.554 31.823 0.232 0.000 1.012 91 V HN 0.495 nan 8.190 nan 0.000 0.482 92 E N 3.069 123.405 120.200 0.226 0.000 2.366 92 E HA 0.301 4.665 4.350 0.023 0.000 0.266 92 E C -0.531 176.296 176.600 0.377 0.000 1.015 92 E CA -0.169 56.387 56.400 0.260 0.000 0.906 92 E CB 0.556 30.385 29.700 0.214 0.000 0.979 92 E HN 0.812 nan 8.360 nan 0.000 0.443 93 M N 5.413 125.187 119.600 0.290 0.000 2.151 93 M HA 0.252 4.745 4.480 0.023 0.000 0.290 93 M C -1.169 175.277 176.300 0.243 0.000 0.965 93 M CA -0.766 54.710 55.300 0.293 0.000 0.930 93 M CB 1.144 33.859 32.600 0.192 0.000 1.560 93 M HN 0.364 nan 8.290 nan 0.000 0.438 94 K N 5.767 126.326 120.400 0.265 0.000 2.270 94 K HA 0.536 4.870 4.320 0.023 0.000 0.276 94 K C -2.495 174.197 176.600 0.154 0.000 1.023 94 K CA -1.360 55.043 56.287 0.193 0.000 0.955 94 K CB -0.024 32.578 32.500 0.171 0.000 0.975 94 K HN 0.361 nan 8.250 nan 0.000 0.471 95 P HA -0.125 nan 4.420 nan 0.000 0.264 95 P C -0.670 176.685 177.300 0.091 0.000 1.183 95 P CA 0.222 63.373 63.100 0.085 0.000 0.763 95 P CB 0.582 32.317 31.700 0.057 0.000 0.807 96 E N 1.776 122.033 120.200 0.096 0.000 2.376 96 E HA 0.240 4.604 4.350 0.023 0.000 0.266 96 E C 0.573 177.219 176.600 0.077 0.000 1.009 96 E CA -0.427 56.037 56.400 0.108 0.000 0.902 96 E CB 0.433 30.192 29.700 0.099 0.000 0.972 96 E HN 0.500 nan 8.360 nan 0.000 0.439 97 R N 4.142 124.690 120.500 0.080 0.000 2.707 97 R HA 0.233 4.587 4.340 0.023 0.000 0.270 97 R C -2.352 173.978 176.300 0.050 0.000 1.083 97 R CA -0.895 55.235 56.100 0.049 0.000 1.182 97 R CB -1.181 29.143 30.300 0.040 0.000 1.084 97 R HN 0.543 nan 8.270 nan 0.000 0.528 98 P HA 0.086 nan 4.420 nan 0.000 0.264 98 P C -0.677 176.649 177.300 0.042 0.000 1.193 98 P CA -0.303 62.817 63.100 0.033 0.000 0.763 98 P CB 0.509 32.222 31.700 0.021 0.000 0.810 99 R N 2.680 123.205 120.500 0.042 0.000 3.346 99 R HA 0.048 4.402 4.340 0.023 0.000 0.279 99 R C 0.003 176.330 176.300 0.045 0.000 1.205 99 R CA 0.341 56.469 56.100 0.047 0.000 0.957 99 R CB -1.704 28.619 30.300 0.039 0.000 1.058 99 R HN 0.247 nan 8.270 nan 0.000 0.460 105 R N 0.751 121.288 120.500 0.062 0.000 2.623 105 R HA 0.514 4.868 4.340 0.023 0.000 0.271 105 R C -0.136 176.269 176.300 0.174 0.000 1.043 105 R CA 0.157 56.316 56.100 0.098 0.000 1.083 105 R CB 1.178 31.509 30.300 0.053 0.000 0.974 105 R HN 0.401 nan 8.270 nan 0.000 0.436 106 S N 1.908 117.727 115.700 0.198 0.000 2.549 106 S HA 0.595 5.079 4.470 0.023 0.000 0.280 106 S C -0.485 174.208 174.600 0.155 0.000 1.109 106 S CA -0.667 57.654 58.200 0.202 0.000 0.905 106 S CB 1.728 65.094 63.200 0.278 0.000 1.081 106 S HN 0.393 nan 8.310 nan 0.000 0.477 107 I N 2.949 123.556 120.570 0.061 0.000 2.418 107 I HA 0.393 4.577 4.170 0.023 0.000 0.287 107 I C -1.553 174.639 176.117 0.124 0.000 1.008 107 I CA -0.563 60.818 61.300 0.135 0.000 1.104 107 I CB 1.345 39.402 38.000 0.096 0.000 1.264 107 I HN 0.559 nan 8.210 nan 0.000 0.438 108 Y N 6.855 127.292 120.300 0.228 0.000 2.352 108 Y HA 0.641 5.205 4.550 0.022 0.000 0.339 108 Y C -0.196 175.858 175.900 0.257 0.000 0.992 108 Y CA -0.616 57.569 58.100 0.141 0.000 1.100 108 Y CB 1.654 40.111 38.460 -0.006 0.000 1.192 108 Y HN 0.470 nan 8.280 nan 0.000 0.458 109 F N -0.041 119.963 119.950 0.089 0.000 2.741 109 F HA 0.733 5.272 4.527 0.020 0.000 0.313 109 F C -2.210 173.625 175.800 0.059 0.000 1.153 109 F CA -1.917 56.145 58.000 0.103 0.000 0.931 109 F CB 1.301 40.403 39.000 0.170 0.000 1.335 109 F HN 0.231 nan 8.300 nan 0.000 0.460 110 Y N 0.780 121.289 120.300 0.348 0.000 2.567 110 Y HA 0.425 4.987 4.550 0.021 0.000 0.333 110 Y C 0.141 176.114 175.900 0.122 0.000 1.106 110 Y CA -0.551 57.675 58.100 0.210 0.000 1.157 110 Y CB 1.167 39.685 38.460 0.096 0.000 1.277 110 Y HN 0.762 nan 8.280 nan 0.000 0.490 111 D N -0.266 120.183 120.400 0.081 0.000 2.481 111 D HA 0.114 4.768 4.640 0.023 0.000 0.283 111 D C -0.193 175.734 176.300 -0.622 0.000 1.192 111 D CA -0.210 53.289 54.000 -0.836 0.000 1.100 111 D CB -0.028 40.458 40.800 -0.522 0.000 1.166 111 D HN 0.393 nan 8.370 nan 0.000 0.584 112 F N -1.041 118.816 119.950 -0.155 0.000 2.639 112 F HA 0.332 4.879 4.527 0.034 0.000 0.300 112 F C 0.331 176.127 175.800 -0.006 0.000 1.109 112 F CA -0.470 57.501 58.000 -0.049 0.000 1.335 112 F CB 0.245 39.215 39.000 -0.050 0.000 1.014 112 F HN -0.041 nan 8.300 nan 0.000 0.537 113 D N 0.237 120.715 120.400 0.130 0.000 2.908 113 D HA 0.066 4.720 4.640 0.023 0.000 0.361 113 D C -0.128 176.072 176.300 -0.168 0.000 1.416 113 D CA -0.005 54.018 54.000 0.040 0.000 0.796 113 D CB 0.001 40.881 40.800 0.133 0.000 1.185 113 D HN -0.024 nan 8.370 nan 0.000 0.451 114 N N 0.842 119.505 118.700 -0.060 0.000 2.708 114 N HA -0.199 4.555 4.740 0.023 0.000 0.251 114 N C -0.598 174.914 175.510 0.004 0.000 1.123 114 N CA 0.915 53.951 53.050 -0.024 0.000 0.739 114 N CB -1.741 36.681 38.487 -0.109 0.000 1.113 114 N HN 0.586 nan 8.380 nan 0.000 0.561 115 H N -0.080 119.083 119.070 0.156 0.000 2.668 115 H HA 0.382 4.949 4.556 0.019 0.000 0.303 115 H C 0.344 175.561 175.328 -0.186 0.000 1.074 115 H CA -0.676 55.335 56.048 -0.061 0.000 1.406 115 H CB 0.932 30.646 29.762 -0.081 0.000 1.442 115 H HN 0.067 nan 8.280 nan 0.000 0.482 116 L N 4.850 125.909 121.223 -0.274 0.000 2.281 116 L HA 0.321 4.675 4.340 0.023 0.000 0.285 116 L C -1.429 175.072 176.870 -0.615 0.000 1.074 116 L CA 0.118 54.659 54.840 -0.499 0.000 0.817 116 L CB -0.379 41.443 42.059 -0.395 0.000 1.168 116 L HN 0.438 nan 8.230 nan 0.000 0.434 117 F N 3.366 123.034 119.950 -0.469 0.000 2.507 117 F HA 0.572 5.111 4.527 0.020 0.000 0.327 117 F C 0.157 175.590 175.800 -0.612 0.000 1.068 117 F CA -0.551 57.156 58.000 -0.488 0.000 0.965 117 F CB 1.712 40.339 39.000 -0.621 0.000 1.192 117 F HN 0.438 nan 8.300 nan 0.000 0.476 118 E N 2.891 123.026 120.200 -0.107 0.000 2.275 118 E HA 0.449 4.813 4.350 0.023 0.000 0.270 118 E C -1.848 174.790 176.600 0.063 0.000 0.882 118 E CA -0.592 55.647 56.400 -0.268 0.000 0.758 118 E CB 1.658 31.003 29.700 -0.592 0.000 1.195 118 E HN 0.608 nan 8.360 nan 0.000 0.419 119 L N 4.468 125.743 121.223 0.086 0.000 2.262 119 L HA 0.353 4.707 4.340 0.023 0.000 0.288 119 L C -0.486 176.426 176.870 0.070 0.000 1.035 119 L CA -0.704 54.185 54.840 0.081 0.000 0.820 119 L CB 0.789 42.810 42.059 -0.064 0.000 1.204 119 L HN 0.487 nan 8.230 nan 0.000 0.424 120 H N 2.288 121.343 119.070 -0.024 0.000 2.466 120 H HA 0.484 5.054 4.556 0.023 0.000 0.338 120 H C 0.247 175.580 175.328 0.008 0.000 1.091 120 H CA -0.326 55.713 56.048 -0.016 0.000 1.207 120 H CB 2.121 31.874 29.762 -0.015 0.000 1.466 120 H HN 0.602 nan 8.280 nan 0.000 0.493 121 A N 3.659 126.253 122.820 -0.376 0.000 2.147 121 A HA 0.284 4.618 4.320 0.023 0.000 0.211 121 A C 1.423 178.729 177.584 -0.464 0.000 1.160 121 A CA 0.517 52.374 52.037 -0.301 0.000 0.781 121 A CB -0.316 18.599 19.000 -0.142 0.000 0.842 121 A HN 0.753 nan 8.150 nan 0.000 0.475 122 G N -0.564 107.581 108.800 -1.092 0.000 2.588 122 G HA2 0.447 4.420 3.960 0.023 0.000 0.278 122 G HA3 0.447 4.420 3.960 0.023 0.000 0.278 122 G C 0.157 174.921 174.900 -0.226 0.000 1.307 122 G CA 0.548 45.294 45.100 -0.591 0.000 1.016 122 G HN 0.679 nan 8.290 nan 0.000 0.503 123 T N -2.930 111.632 114.554 0.012 0.000 2.887 123 T HA 0.414 4.778 4.350 0.023 0.000 0.292 123 T C 0.886 175.645 174.700 0.099 0.000 1.087 123 T CA -0.543 61.593 62.100 0.060 0.000 1.009 123 T CB 1.590 70.471 68.868 0.022 0.000 1.203 123 T HN 0.473 nan 8.240 nan 0.000 0.518 124 L N 0.374 121.638 121.223 0.068 0.000 2.179 124 L HA 0.287 4.641 4.340 0.023 0.000 0.208 124 L C 2.483 179.375 176.870 0.037 0.000 1.096 124 L CA 1.723 56.593 54.840 0.050 0.000 0.779 124 L CB -0.813 41.262 42.059 0.027 0.000 0.922 124 L HN 0.954 nan 8.230 nan 0.000 0.443 125 E N -0.498 119.720 120.200 0.030 0.000 2.031 125 E HA -0.280 4.084 4.350 0.023 0.000 0.193 125 E C 2.006 178.621 176.600 0.026 0.000 0.994 125 E CA 1.614 58.028 56.400 0.023 0.000 0.800 125 E CB -0.081 29.630 29.700 0.017 0.000 0.752 125 E HN 0.679 nan 8.360 nan 0.000 0.447 126 Q N 0.785 120.603 119.800 0.030 0.000 2.541 126 Q HA -0.067 4.287 4.340 0.023 0.000 0.215 126 Q C 1.748 177.772 176.000 0.040 0.000 0.977 126 Q CA 1.352 57.173 55.803 0.031 0.000 0.934 126 Q CB -0.521 28.234 28.738 0.028 0.000 0.988 126 Q HN 0.211 nan 8.270 nan 0.000 0.521 127 R N -1.170 119.357 120.500 0.046 0.000 2.335 127 R HA 0.347 4.701 4.340 0.023 0.000 0.210 127 R C 1.448 177.767 176.300 0.033 0.000 0.892 127 R CA 0.188 56.318 56.100 0.049 0.000 1.048 127 R CB 0.415 30.754 30.300 0.066 0.000 1.067 127 R HN 0.497 nan 8.270 nan 0.000 0.524 128 L N -0.444 120.795 121.223 0.026 0.000 2.537 128 L HA 0.254 4.607 4.340 0.023 0.000 0.224 128 L C 0.805 177.684 176.870 0.015 0.000 1.065 128 L CA -0.137 54.714 54.840 0.018 0.000 0.860 128 L CB 0.071 42.138 42.059 0.014 0.000 1.086 128 L HN -0.101 nan 8.230 nan 0.000 0.482 129 K N 0.000 120.410 120.400 0.017 0.000 2.780 129 K HA 0.000 4.334 4.320 0.023 0.000 0.191 129 K CA 0.000 56.295 56.287 0.014 0.000 0.838 129 K CB 0.000 32.508 32.500 0.014 0.000 1.064 129 K HN 0.000 nan 8.250 nan 0.000 0.543