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 2flt_1_A DATA FIRST_RESID 1 DATA SEQUENCE PVYMVYVSQD RLTPSAKHAV AKAITDAHRG LTGTQHFLAQ VNFNEQPAGN DATA SEQUENCE VFLGGVQQGG DTIFVHGLHR EGRSADLKGQ LAQRIVDDVS VAAEIDRKHI DATA SEQUENCE WVYFGEMPAQ QMVEYGR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.112 177.300 -0.313 0.000 1.155 1 P CA 0.000 62.892 63.100 -0.347 0.000 0.800 1 P CB 0.000 31.349 31.700 -0.584 0.000 0.726 2 V N 0.472 120.177 119.914 -0.347 0.000 2.443 2 V HA 0.344 4.462 4.120 -0.004 0.000 0.293 2 V C -1.129 174.748 176.094 -0.361 0.000 1.021 2 V CA -0.412 61.722 62.300 -0.276 0.000 0.848 2 V CB 1.168 32.858 31.823 -0.222 0.000 0.998 2 V HN 0.475 nan 8.190 nan 0.000 0.424 3 Y N 5.020 125.184 120.300 -0.227 0.000 2.434 3 Y HA 0.494 5.042 4.550 -0.004 0.000 0.341 3 Y C 0.436 176.151 175.900 -0.308 0.000 0.965 3 Y CA -0.827 57.136 58.100 -0.229 0.000 1.205 3 Y CB 1.279 39.618 38.460 -0.201 0.000 1.121 3 Y HN 0.428 nan 8.280 nan 0.000 0.507 4 M N 4.454 123.937 119.600 -0.196 0.000 2.146 4 M HA 0.227 4.705 4.480 -0.004 0.000 0.352 4 M C -0.724 175.269 176.300 -0.512 0.000 1.343 4 M CA -0.525 54.552 55.300 -0.372 0.000 1.115 4 M CB 0.445 32.882 32.600 -0.271 0.000 1.657 4 M HN 0.216 nan 8.290 nan 0.000 0.471 5 V N 5.951 125.492 119.914 -0.622 0.000 2.350 5 V HA 0.304 4.422 4.120 -0.004 0.000 0.285 5 V C -0.909 174.951 176.094 -0.391 0.000 1.014 5 V CA -0.738 61.285 62.300 -0.461 0.000 0.831 5 V CB 0.508 32.032 31.823 -0.499 0.000 1.000 5 V HN 0.590 nan 8.190 nan 0.000 0.433 6 Y N 4.659 124.982 120.300 0.039 0.000 2.383 6 Y HA 0.603 5.151 4.550 -0.003 0.000 0.344 6 Y C 0.384 176.353 175.900 0.114 0.000 0.986 6 Y CA -0.653 57.509 58.100 0.103 0.000 1.175 6 Y CB 1.413 39.960 38.460 0.144 0.000 1.152 6 Y HN 0.551 nan 8.280 nan 0.000 0.511 7 V N -1.101 118.944 119.914 0.218 0.000 3.160 7 V HA 0.695 4.812 4.120 -0.004 0.000 0.310 7 V C -0.303 175.850 176.094 0.098 0.000 1.181 7 V CA -1.165 61.224 62.300 0.147 0.000 1.047 7 V CB 1.964 33.874 31.823 0.145 0.000 1.068 7 V HN 0.521 nan 8.190 nan 0.000 0.441 8 S N 2.031 117.757 115.700 0.044 0.000 2.537 8 S HA 0.371 4.839 4.470 -0.004 0.000 0.275 8 S C -0.105 174.498 174.600 0.005 0.000 1.272 8 S CA -0.616 57.593 58.200 0.015 0.000 1.050 8 S CB 0.870 64.058 63.200 -0.020 0.000 0.961 8 S HN 0.980 nan 8.310 nan 0.000 0.496 9 Q N 1.872 121.675 119.800 0.005 0.000 2.333 9 Q HA 0.020 4.358 4.340 -0.004 0.000 0.299 9 Q C -0.548 175.439 176.000 -0.022 0.000 1.067 9 Q CA 0.102 55.901 55.803 -0.007 0.000 0.943 9 Q CB 0.015 28.751 28.738 -0.003 0.000 1.233 9 Q HN 0.663 nan 8.270 nan 0.000 0.401 10 D N 0.022 120.402 120.400 -0.033 0.000 2.705 10 D HA -0.235 4.403 4.640 -0.004 0.000 0.187 10 D C 1.101 177.376 176.300 -0.041 0.000 1.015 10 D CA 1.672 55.649 54.000 -0.038 0.000 1.030 10 D CB -0.730 40.052 40.800 -0.030 0.000 1.100 10 D HN 0.732 nan 8.370 nan 0.000 0.439 11 R N 0.989 121.465 120.500 -0.039 0.000 2.096 11 R HA 0.099 4.437 4.340 -0.004 0.000 0.235 11 R C 0.768 177.041 176.300 -0.044 0.000 1.127 11 R CA 1.200 57.276 56.100 -0.039 0.000 0.968 11 R CB -0.031 30.249 30.300 -0.034 0.000 0.861 11 R HN 0.320 nan 8.270 nan 0.000 0.440 12 L N 1.671 122.856 121.223 -0.064 0.000 2.313 12 L HA 0.344 4.682 4.340 -0.004 0.000 0.283 12 L C 0.099 176.902 176.870 -0.111 0.000 1.013 12 L CA -0.870 53.915 54.840 -0.091 0.000 0.816 12 L CB 1.764 43.738 42.059 -0.141 0.000 1.236 12 L HN 0.196 nan 8.230 nan 0.000 0.419 13 T N -0.636 113.868 114.554 -0.084 0.000 2.813 13 T HA 0.190 4.538 4.350 -0.004 0.000 0.297 13 T C -1.474 173.163 174.700 -0.103 0.000 1.036 13 T CA -1.390 60.665 62.100 -0.076 0.000 1.044 13 T CB 0.871 69.712 68.868 -0.046 0.000 0.993 13 T HN 0.449 nan 8.240 nan 0.000 0.535 14 P HA -0.106 nan 4.420 nan 0.000 0.219 14 P C 1.710 178.975 177.300 -0.059 0.000 1.146 14 P CA 0.979 64.019 63.100 -0.100 0.000 0.808 14 P CB -0.004 31.651 31.700 -0.075 0.000 0.779 15 S N -0.375 115.310 115.700 -0.026 0.000 2.371 15 S HA -0.037 4.431 4.470 -0.004 0.000 0.224 15 S C 2.106 176.722 174.600 0.028 0.000 1.029 15 S CA 1.141 59.356 58.200 0.026 0.000 0.978 15 S CB -0.817 62.393 63.200 0.017 0.000 0.833 15 S HN 0.141 nan 8.310 nan 0.000 0.466 16 A N 1.272 124.080 122.820 -0.020 0.000 1.930 16 A HA -0.020 4.298 4.320 -0.004 0.000 0.217 16 A C 2.081 179.640 177.584 -0.043 0.000 1.175 16 A CA 1.290 53.313 52.037 -0.023 0.000 0.627 16 A CB -0.434 18.544 19.000 -0.037 0.000 0.815 16 A HN 0.557 nan 8.150 nan 0.000 0.443 17 K N -1.210 119.094 120.400 -0.159 0.000 2.057 17 K HA -0.197 4.120 4.320 -0.004 0.000 0.207 17 K C 2.071 178.680 176.600 0.014 0.000 1.049 17 K CA 1.546 57.604 56.287 -0.382 0.000 0.931 17 K CB -0.404 31.671 32.500 -0.709 0.000 0.714 17 K HN 0.790 nan 8.250 nan 0.000 0.440 18 H N 0.097 119.139 119.070 -0.046 0.000 2.321 18 H HA -0.095 4.459 4.556 -0.004 0.000 0.300 18 H C 1.982 177.348 175.328 0.063 0.000 1.087 18 H CA 1.135 57.206 56.048 0.037 0.000 1.319 18 H CB 0.186 29.954 29.762 0.010 0.000 1.379 18 H HN 0.240 nan 8.280 nan 0.000 0.501 19 A N 0.383 123.210 122.820 0.011 0.000 1.933 19 A HA -0.109 4.208 4.320 -0.004 0.000 0.218 19 A C 2.649 180.238 177.584 0.009 0.000 1.175 19 A CA 1.469 53.471 52.037 -0.059 0.000 0.628 19 A CB -0.738 18.248 19.000 -0.023 0.000 0.814 19 A HN 0.320 nan 8.150 nan 0.000 0.444 20 V N -0.326 119.648 119.914 0.100 0.000 2.358 20 V HA -0.191 3.927 4.120 -0.004 0.000 0.246 20 V C 3.025 179.203 176.094 0.140 0.000 1.047 20 V CA 1.764 64.156 62.300 0.154 0.000 1.035 20 V CB -1.086 30.913 31.823 0.293 0.000 0.658 20 V HN 0.609 nan 8.190 nan 0.000 0.452 21 A N -0.289 122.671 122.820 0.234 0.000 1.902 21 A HA -0.183 4.135 4.320 -0.004 0.000 0.217 21 A C 2.312 179.910 177.584 0.024 0.000 1.181 21 A CA 1.569 53.687 52.037 0.135 0.000 0.623 21 A CB -0.373 18.798 19.000 0.284 0.000 0.818 21 A HN 0.437 nan 8.150 nan 0.000 0.443 22 K N -0.175 120.222 120.400 -0.005 0.000 2.057 22 K HA -0.073 4.245 4.320 -0.004 0.000 0.207 22 K C 2.357 178.929 176.600 -0.047 0.000 1.049 22 K CA 1.178 57.431 56.287 -0.056 0.000 0.931 22 K CB -0.577 31.828 32.500 -0.158 0.000 0.714 22 K HN 0.440 nan 8.250 nan 0.000 0.440 23 A N 1.986 124.782 122.820 -0.041 0.000 1.851 23 A HA -0.185 4.133 4.320 -0.004 0.000 0.216 23 A C 2.277 179.825 177.584 -0.059 0.000 1.195 23 A CA 1.535 53.551 52.037 -0.034 0.000 0.622 23 A CB -0.753 18.239 19.000 -0.014 0.000 0.831 23 A HN 0.189 nan 8.150 nan 0.000 0.444 24 I N -0.583 119.920 120.570 -0.110 0.000 2.163 24 I HA -0.253 3.915 4.170 -0.004 0.000 0.243 24 I C 2.637 178.626 176.117 -0.213 0.000 1.085 24 I CA 1.888 63.041 61.300 -0.245 0.000 1.347 24 I CB -0.682 37.060 38.000 -0.431 0.000 1.044 24 I HN 0.291 nan 8.210 nan 0.000 0.408 25 T N 0.007 114.482 114.554 -0.132 0.000 2.746 25 T HA -0.178 4.170 4.350 -0.004 0.000 0.267 25 T C 1.502 176.207 174.700 0.007 0.000 1.039 25 T CA 1.544 63.617 62.100 -0.045 0.000 1.142 25 T CB -0.288 68.574 68.868 -0.009 0.000 0.866 25 T HN 0.305 nan 8.240 nan 0.000 0.444 26 D N 1.177 121.572 120.400 -0.009 0.000 2.144 26 D HA 0.027 4.665 4.640 -0.004 0.000 0.200 26 D C 2.357 178.661 176.300 0.006 0.000 0.978 26 D CA 1.125 55.127 54.000 0.002 0.000 0.833 26 D CB -0.452 40.343 40.800 -0.007 0.000 0.961 26 D HN 0.393 nan 8.370 nan 0.000 0.470 27 A N 0.275 123.097 122.820 0.003 0.000 1.877 27 A HA -0.239 4.079 4.320 -0.004 0.000 0.216 27 A C 2.069 179.668 177.584 0.026 0.000 1.186 27 A CA 1.953 54.000 52.037 0.016 0.000 0.620 27 A CB -0.905 18.109 19.000 0.024 0.000 0.822 27 A HN 0.309 nan 8.150 nan 0.000 0.443 28 H N -0.542 118.500 119.070 -0.046 0.000 2.321 28 H HA -0.064 4.490 4.556 -0.004 0.000 0.300 28 H C 2.523 177.818 175.328 -0.054 0.000 1.087 28 H CA 3.109 59.132 56.048 -0.041 0.000 1.319 28 H CB -0.124 29.633 29.762 -0.009 0.000 1.379 28 H HN 0.417 nan 8.280 nan 0.000 0.501 29 R N 0.317 120.829 120.500 0.020 0.000 2.073 29 R HA -0.007 4.331 4.340 -0.004 0.000 0.234 29 R C 2.772 179.033 176.300 -0.065 0.000 1.134 29 R CA 1.560 57.645 56.100 -0.025 0.000 0.952 29 R CB -1.896 28.416 30.300 0.021 0.000 0.850 29 R HN 0.568 nan 8.270 nan 0.000 0.433 30 G N 0.694 109.469 108.800 -0.041 0.000 2.446 30 G HA2 -0.150 3.808 3.960 -0.004 0.000 0.217 30 G HA3 -0.150 3.808 3.960 -0.004 0.000 0.217 30 G C 1.702 176.566 174.900 -0.059 0.000 1.168 30 G CA 1.064 46.142 45.100 -0.037 0.000 0.771 30 G HN 0.434 nan 8.290 nan 0.000 0.551 31 L N 0.626 121.797 121.223 -0.085 0.000 2.209 31 L HA 0.069 4.407 4.340 -0.004 0.000 0.207 31 L C 3.072 179.855 176.870 -0.145 0.000 1.094 31 L CA 1.539 56.325 54.840 -0.091 0.000 0.790 31 L CB -0.232 41.793 42.059 -0.057 0.000 0.932 31 L HN 0.451 nan 8.230 nan 0.000 0.447 32 T N -4.675 109.723 114.554 -0.259 0.000 3.015 32 T HA 0.209 4.557 4.350 -0.004 0.000 0.250 32 T C 1.525 176.112 174.700 -0.188 0.000 1.057 32 T CA 0.642 62.570 62.100 -0.287 0.000 1.066 32 T CB 0.743 69.277 68.868 -0.556 0.000 0.959 32 T HN 0.372 nan 8.240 nan 0.000 0.488 33 G N 0.994 109.701 108.800 -0.155 0.000 2.176 33 G HA2 -0.232 3.725 3.960 -0.004 0.000 0.253 33 G HA3 -0.232 3.725 3.960 -0.004 0.000 0.253 33 G C 0.207 175.062 174.900 -0.075 0.000 0.979 33 G CA 0.234 45.282 45.100 -0.087 0.000 0.641 33 G HN 0.726 nan 8.290 nan 0.000 0.530 34 T N 1.782 116.271 114.554 -0.108 0.000 2.870 34 T HA 0.580 4.928 4.350 -0.004 0.000 0.300 34 T C 0.871 175.539 174.700 -0.053 0.000 0.989 34 T CA 0.859 62.918 62.100 -0.067 0.000 1.139 34 T CB 1.019 69.876 68.868 -0.019 0.000 0.920 34 T HN 1.231 nan 8.240 nan 0.000 0.537 35 Q N 1.244 120.990 119.800 -0.090 0.000 2.326 35 Q HA 0.170 4.507 4.340 -0.004 0.000 0.314 35 Q C 1.559 177.476 176.000 -0.138 0.000 1.091 35 Q CA 1.279 57.038 55.803 -0.073 0.000 0.974 35 Q CB -1.203 27.530 28.738 -0.008 0.000 1.220 35 Q HN 1.135 nan 8.270 nan 0.000 0.398 36 H N 1.108 120.196 119.070 0.030 0.000 2.289 36 H HA -0.098 4.455 4.556 -0.004 0.000 0.296 36 H C 1.725 177.080 175.328 0.044 0.000 1.091 36 H CA 2.624 58.707 56.048 0.058 0.000 1.274 36 H CB -0.890 28.942 29.762 0.115 0.000 1.364 36 H HN 1.235 nan 8.280 nan 0.000 0.490 37 F N 0.064 120.063 119.950 0.082 0.000 2.449 37 F HA 0.087 4.612 4.527 -0.003 0.000 0.299 37 F C 1.682 177.621 175.800 0.232 0.000 1.092 37 F CA 0.965 59.042 58.000 0.128 0.000 1.446 37 F CB -0.383 38.644 39.000 0.045 0.000 1.084 37 F HN 0.263 nan 8.300 nan 0.000 0.567 38 L N 0.771 121.583 121.223 -0.684 0.000 2.591 38 L HA 0.437 4.775 4.340 -0.004 0.000 0.228 38 L C 0.829 177.582 176.870 -0.196 0.000 1.133 38 L CA -0.156 54.413 54.840 -0.452 0.000 0.880 38 L CB -0.902 40.801 42.059 -0.593 0.000 1.033 38 L HN 0.247 nan 8.230 nan 0.000 0.450 39 A N 0.167 122.914 122.820 -0.120 0.000 2.258 39 A HA 0.542 4.860 4.320 -0.004 0.000 0.316 39 A C -0.292 177.267 177.584 -0.042 0.000 1.279 39 A CA -0.406 51.572 52.037 -0.098 0.000 0.876 39 A CB 0.405 19.369 19.000 -0.059 0.000 1.170 39 A HN 0.280 nan 8.150 nan 0.000 0.520 40 Q N 2.385 122.144 119.800 -0.069 0.000 2.282 40 Q HA 0.632 4.970 4.340 -0.004 0.000 0.260 40 Q C -1.723 174.251 176.000 -0.043 0.000 0.964 40 Q CA -0.499 55.268 55.803 -0.061 0.000 0.880 40 Q CB 1.696 30.363 28.738 -0.118 0.000 1.286 40 Q HN 0.468 nan 8.270 nan 0.000 0.445 41 V N 4.713 124.587 119.914 -0.067 0.000 2.378 41 V HA 0.349 4.466 4.120 -0.004 0.000 0.288 41 V C -0.564 175.399 176.094 -0.218 0.000 1.016 41 V CA -0.850 61.346 62.300 -0.173 0.000 0.840 41 V CB 1.580 33.266 31.823 -0.228 0.000 0.994 41 V HN 0.763 nan 8.190 nan 0.000 0.431 42 N N 4.352 122.883 118.700 -0.281 0.000 2.518 42 N HA 0.418 5.156 4.740 -0.004 0.000 0.254 42 N C -1.175 174.155 175.510 -0.300 0.000 0.979 42 N CA -0.341 52.587 53.050 -0.203 0.000 0.930 42 N CB 1.065 39.462 38.487 -0.151 0.000 1.152 42 N HN 0.398 nan 8.380 nan 0.000 0.505 43 F N 1.750 121.640 119.950 -0.101 0.000 2.438 43 F HA 0.294 4.819 4.527 -0.004 0.000 0.356 43 F C 1.109 176.837 175.800 -0.120 0.000 1.099 43 F CA -0.246 57.684 58.000 -0.117 0.000 1.185 43 F CB 0.683 39.648 39.000 -0.059 0.000 1.115 43 F HN 0.206 nan 8.300 nan 0.000 0.526 44 N N 4.005 122.700 118.700 -0.009 0.000 2.524 44 N HA 0.181 4.918 4.740 -0.004 0.000 0.261 44 N C -0.945 174.634 175.510 0.116 0.000 0.998 44 N CA -0.431 52.632 53.050 0.021 0.000 0.915 44 N CB 1.339 39.795 38.487 -0.051 0.000 1.187 44 N HN 0.676 nan 8.380 nan 0.000 0.507 45 E N 1.301 121.567 120.200 0.110 0.000 2.242 45 E HA 0.343 4.691 4.350 -0.004 0.000 0.275 45 E C -0.389 176.265 176.600 0.089 0.000 1.002 45 E CA -0.603 55.855 56.400 0.096 0.000 0.841 45 E CB 1.543 31.275 29.700 0.053 0.000 1.109 45 E HN 0.270 nan 8.360 nan 0.000 0.394 46 Q N 1.580 121.427 119.800 0.078 0.000 2.421 46 Q HA 0.369 4.707 4.340 -0.004 0.000 0.280 46 Q C -2.527 173.491 176.000 0.031 0.000 1.085 46 Q CA -2.209 53.630 55.803 0.060 0.000 0.807 46 Q CB 1.966 30.748 28.738 0.073 0.000 1.405 46 Q HN 0.394 nan 8.270 nan 0.000 0.419 47 P HA 0.041 nan 4.420 nan 0.000 0.269 47 P C -0.731 176.562 177.300 -0.012 0.000 1.209 47 P CA 0.014 63.116 63.100 0.004 0.000 0.776 47 P CB 0.432 32.136 31.700 0.006 0.000 0.876 48 A N 2.047 124.851 122.820 -0.026 0.000 2.546 48 A HA 0.395 4.713 4.320 -0.004 0.000 0.243 48 A C 1.439 178.982 177.584 -0.069 0.000 1.063 48 A CA 0.867 52.872 52.037 -0.052 0.000 0.757 48 A CB -1.403 17.565 19.000 -0.053 0.000 0.991 48 A HN 0.904 nan 8.150 nan 0.000 0.503 49 G N 1.852 110.580 108.800 -0.119 0.000 2.184 49 G HA2 -0.181 3.777 3.960 -0.004 0.000 0.206 49 G HA3 -0.181 3.777 3.960 -0.004 0.000 0.206 49 G C 0.445 175.246 174.900 -0.165 0.000 0.995 49 G CA 0.384 45.379 45.100 -0.174 0.000 0.651 49 G HN 0.683 nan 8.290 nan 0.000 0.511 50 N N -0.222 118.425 118.700 -0.088 0.000 2.280 50 N HA 0.306 5.044 4.740 -0.004 0.000 0.192 50 N C 0.396 175.926 175.510 0.033 0.000 1.109 50 N CA 0.510 53.581 53.050 0.034 0.000 0.855 50 N CB 0.744 39.257 38.487 0.044 0.000 0.974 50 N HN 0.336 nan 8.380 nan 0.000 0.482 51 V N 1.209 121.021 119.914 -0.170 0.000 2.435 51 V HA 0.451 4.568 4.120 -0.004 0.000 0.290 51 V C -0.735 175.141 176.094 -0.364 0.000 1.030 51 V CA -0.613 61.588 62.300 -0.165 0.000 0.881 51 V CB 1.116 32.826 31.823 -0.188 0.000 0.983 51 V HN -0.074 nan 8.190 nan 0.000 0.445 52 F N 4.645 124.511 119.950 -0.140 0.000 2.539 52 F HA 0.625 5.151 4.527 -0.001 0.000 0.318 52 F C -0.272 175.452 175.800 -0.128 0.000 1.135 52 F CA -0.588 57.348 58.000 -0.105 0.000 0.915 52 F CB 1.768 40.718 39.000 -0.083 0.000 1.176 52 F HN 0.169 nan 8.300 nan 0.000 0.440 53 L N 2.881 124.140 121.223 0.060 0.000 2.305 53 L HA 0.544 4.882 4.340 -0.004 0.000 0.284 53 L C 0.783 177.712 176.870 0.098 0.000 1.013 53 L CA -0.750 54.121 54.840 0.052 0.000 0.819 53 L CB 1.573 43.673 42.059 0.067 0.000 1.227 53 L HN 0.951 nan 8.230 nan 0.000 0.417 54 G N 2.124 110.982 108.800 0.096 0.000 2.225 54 G HA2 -0.182 3.776 3.960 -0.004 0.000 0.267 54 G HA3 -0.182 3.776 3.960 -0.004 0.000 0.267 54 G C 0.947 175.895 174.900 0.081 0.000 1.024 54 G CA 0.633 45.782 45.100 0.082 0.000 0.784 54 G HN 1.345 nan 8.290 nan 0.000 0.507 55 G N -3.210 105.653 108.800 0.106 0.000 2.179 55 G HA2 -0.050 3.907 3.960 -0.004 0.000 0.260 55 G HA3 -0.050 3.907 3.960 -0.004 0.000 0.260 55 G C 0.417 175.464 174.900 0.246 0.000 0.977 55 G CA 0.585 45.757 45.100 0.119 0.000 0.641 55 G HN 1.670 nan 8.290 nan 0.000 0.533 56 V N 1.365 121.406 119.914 0.211 0.000 2.439 56 V HA 0.477 4.594 4.120 -0.004 0.000 0.282 56 V C 0.754 176.872 176.094 0.041 0.000 1.039 56 V CA -0.382 62.008 62.300 0.151 0.000 0.913 56 V CB 1.771 33.633 31.823 0.065 0.000 0.983 56 V HN 0.471 nan 8.190 nan 0.000 0.460 57 Q N 4.040 123.762 119.800 -0.130 0.000 2.286 57 Q HA 0.161 4.499 4.340 -0.004 0.000 0.267 57 Q C -0.297 175.481 176.000 -0.369 0.000 1.028 57 Q CA -0.300 55.101 55.803 -0.670 0.000 0.901 57 Q CB 0.612 29.000 28.738 -0.584 0.000 1.183 57 Q HN 0.648 nan 8.270 nan 0.000 0.392 58 Q N 2.068 121.636 119.800 -0.387 0.000 2.185 58 Q HA 0.414 4.752 4.340 -0.004 0.000 0.225 58 Q C 0.278 176.168 176.000 -0.183 0.000 0.983 58 Q CA 0.009 55.689 55.803 -0.205 0.000 0.950 58 Q CB 0.961 29.606 28.738 -0.155 0.000 1.176 58 Q HN 0.840 nan 8.270 nan 0.000 0.510 59 G N -0.741 107.987 108.800 -0.120 0.000 2.624 59 G HA2 0.335 4.292 3.960 -0.004 0.000 0.217 59 G HA3 0.335 4.292 3.960 -0.004 0.000 0.217 59 G C 0.345 175.174 174.900 -0.118 0.000 1.506 59 G CA 0.029 45.064 45.100 -0.109 0.000 1.072 59 G HN 0.576 nan 8.290 nan 0.000 0.568 60 G N -1.212 107.522 108.800 -0.110 0.000 3.605 60 G HA2 0.298 4.256 3.960 -0.004 0.000 0.277 60 G HA3 0.298 4.256 3.960 -0.004 0.000 0.277 60 G C 0.406 175.232 174.900 -0.124 0.000 1.093 60 G CA 0.133 45.174 45.100 -0.098 0.000 0.821 60 G HN 0.328 nan 8.290 nan 0.000 0.532 61 D N 0.439 120.713 120.400 -0.210 0.000 2.333 61 D HA 0.035 4.673 4.640 -0.004 0.000 0.208 61 D C 1.266 177.419 176.300 -0.246 0.000 0.984 61 D CA 0.533 54.315 54.000 -0.362 0.000 0.873 61 D CB 0.250 40.524 40.800 -0.876 0.000 0.935 61 D HN 0.099 nan 8.370 nan 0.000 0.521 62 T N 0.963 115.453 114.554 -0.106 0.000 2.930 62 T HA 0.289 4.637 4.350 -0.004 0.000 0.306 62 T C 0.628 175.366 174.700 0.063 0.000 1.045 62 T CA 0.181 62.293 62.100 0.019 0.000 1.134 62 T CB 1.112 69.933 68.868 -0.078 0.000 0.961 62 T HN -0.054 nan 8.240 nan 0.000 0.545 63 I N 2.891 123.553 120.570 0.153 0.000 2.497 63 I HA 0.331 4.499 4.170 -0.004 0.000 0.284 63 I C -0.908 175.382 176.117 0.289 0.000 1.060 63 I CA -0.670 60.748 61.300 0.197 0.000 1.071 63 I CB 1.376 39.490 38.000 0.190 0.000 1.216 63 I HN 0.617 nan 8.210 nan 0.000 0.442 64 F N 7.816 127.835 119.950 0.115 0.000 2.388 64 F HA 0.578 5.103 4.527 -0.003 0.000 0.358 64 F C -0.714 175.229 175.800 0.239 0.000 1.122 64 F CA -0.774 57.304 58.000 0.130 0.000 1.056 64 F CB 1.029 40.023 39.000 -0.008 0.000 1.155 64 F HN 0.046 nan 8.300 nan 0.000 0.461 65 V N 6.667 126.508 119.914 -0.122 0.000 2.333 65 V HA 0.134 4.252 4.120 -0.004 0.000 0.274 65 V C -0.334 175.561 176.094 -0.332 0.000 1.028 65 V CA -0.456 61.751 62.300 -0.155 0.000 0.851 65 V CB 0.892 32.776 31.823 0.101 0.000 1.000 65 V HN 0.735 nan 8.190 nan 0.000 0.456 66 H N 4.057 122.829 119.070 -0.496 0.000 2.623 66 H HA 0.545 5.099 4.556 -0.004 0.000 0.299 66 H C 0.336 175.611 175.328 -0.087 0.000 1.052 66 H CA -0.624 55.238 56.048 -0.311 0.000 1.231 66 H CB 1.091 30.703 29.762 -0.249 0.000 1.389 66 H HN 0.788 nan 8.280 nan 0.000 0.469 67 G N 5.059 113.905 108.800 0.077 0.000 2.325 67 G HA2 0.351 4.309 3.960 -0.004 0.000 0.298 67 G HA3 0.351 4.309 3.960 -0.004 0.000 0.298 67 G C -0.772 173.727 174.900 -0.668 0.000 1.134 67 G CA -0.609 44.192 45.100 -0.499 0.000 0.876 67 G HN 0.414 nan 8.290 nan 0.000 0.452 68 L N 3.498 124.335 121.223 -0.644 0.000 2.264 68 L HA 0.379 4.717 4.340 -0.004 0.000 0.287 68 L C 0.470 177.184 176.870 -0.260 0.000 1.039 68 L CA -0.778 53.800 54.840 -0.438 0.000 0.829 68 L CB -0.006 41.836 42.059 -0.362 0.000 1.211 68 L HN 0.581 nan 8.230 nan 0.000 0.427 69 H N 1.579 120.461 119.070 -0.314 0.000 2.651 69 H HA 0.536 5.090 4.556 -0.003 0.000 0.353 69 H C -0.194 175.048 175.328 -0.144 0.000 1.178 69 H CA -1.209 54.685 56.048 -0.257 0.000 1.224 69 H CB 2.129 31.740 29.762 -0.252 0.000 1.702 69 H HN 0.388 nan 8.280 nan 0.000 0.550 70 R N 1.323 121.838 120.500 0.024 0.000 2.390 70 R HA 0.089 4.426 4.340 -0.004 0.000 0.291 70 R C -0.502 175.810 176.300 0.019 0.000 1.070 70 R CA -0.408 55.691 56.100 -0.002 0.000 1.014 70 R CB 0.683 30.968 30.300 -0.024 0.000 1.007 70 R HN 0.650 nan 8.270 nan 0.000 0.466 71 E N 1.100 121.310 120.200 0.016 0.000 2.409 71 E HA 0.158 4.505 4.350 -0.004 0.000 0.257 71 E C 0.579 177.188 176.600 0.015 0.000 1.150 71 E CA 0.960 57.374 56.400 0.023 0.000 0.942 71 E CB 0.604 30.315 29.700 0.018 0.000 0.979 71 E HN 0.916 nan 8.360 nan 0.000 0.447 72 G N 1.059 109.870 108.800 0.019 0.000 2.211 72 G HA2 -0.195 3.763 3.960 -0.004 0.000 0.201 72 G HA3 -0.195 3.763 3.960 -0.004 0.000 0.201 72 G C -0.008 174.898 174.900 0.009 0.000 0.997 72 G CA -0.504 44.602 45.100 0.010 0.000 0.652 72 G HN 0.342 nan 8.290 nan 0.000 0.500 73 R N 1.244 121.755 120.500 0.018 0.000 2.486 73 R HA 0.606 4.943 4.340 -0.004 0.000 0.286 73 R C 0.940 177.262 176.300 0.037 0.000 0.999 73 R CA 0.206 56.316 56.100 0.016 0.000 0.993 73 R CB 1.433 31.737 30.300 0.007 0.000 1.084 73 R HN 0.512 nan 8.270 nan 0.000 0.487 74 S N 0.912 116.630 115.700 0.030 0.000 2.580 74 S HA 0.078 4.546 4.470 -0.004 0.000 0.266 74 S C 1.302 175.937 174.600 0.058 0.000 1.354 74 S CA -0.053 58.169 58.200 0.036 0.000 1.008 74 S CB 1.288 64.503 63.200 0.025 0.000 0.898 74 S HN 0.704 nan 8.310 nan 0.000 0.555 75 A N 1.211 124.063 122.820 0.053 0.000 1.930 75 A HA -0.023 4.295 4.320 -0.004 0.000 0.217 75 A C 1.739 179.363 177.584 0.067 0.000 1.175 75 A CA 1.648 53.723 52.037 0.063 0.000 0.627 75 A CB -1.180 17.845 19.000 0.042 0.000 0.815 75 A HN 0.877 nan 8.150 nan 0.000 0.443 76 D N -0.483 119.946 120.400 0.049 0.000 2.117 76 D HA -0.124 4.514 4.640 -0.004 0.000 0.197 76 D C 1.803 178.139 176.300 0.061 0.000 0.987 76 D CA 1.147 55.174 54.000 0.045 0.000 0.829 76 D CB -0.324 40.494 40.800 0.030 0.000 0.961 76 D HN 0.325 nan 8.370 nan 0.000 0.460 77 L N 1.150 122.409 121.223 0.060 0.000 2.017 77 L HA -0.123 4.215 4.340 -0.004 0.000 0.208 77 L C 1.734 178.680 176.870 0.127 0.000 1.073 77 L CA 1.834 56.713 54.840 0.064 0.000 0.745 77 L CB -0.393 41.685 42.059 0.031 0.000 0.894 77 L HN -0.119 nan 8.230 nan 0.000 0.432 78 K N -0.680 119.825 120.400 0.175 0.000 2.147 78 K HA -0.095 4.223 4.320 -0.004 0.000 0.205 78 K C 1.981 178.786 176.600 0.341 0.000 1.049 78 K CA 1.095 57.590 56.287 0.346 0.000 0.936 78 K CB -0.632 32.088 32.500 0.368 0.000 0.722 78 K HN 0.574 nan 8.250 nan 0.000 0.446 79 G N 1.342 110.249 108.800 0.178 0.000 2.404 79 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.215 79 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.215 79 G C 1.323 176.290 174.900 0.112 0.000 1.174 79 G CA 0.459 45.623 45.100 0.107 0.000 0.780 79 G HN 0.306 nan 8.290 nan 0.000 0.537 80 Q N -0.331 119.536 119.800 0.111 0.000 2.084 80 Q HA 0.081 4.419 4.340 -0.004 0.000 0.202 80 Q C 2.544 178.626 176.000 0.138 0.000 0.978 80 Q CA 0.727 56.586 55.803 0.094 0.000 0.844 80 Q CB -0.271 28.507 28.738 0.068 0.000 0.898 80 Q HN 0.404 nan 8.270 nan 0.000 0.426 81 L N 0.212 121.565 121.223 0.216 0.000 2.046 81 L HA -0.178 4.160 4.340 -0.004 0.000 0.208 81 L C 2.302 179.421 176.870 0.415 0.000 1.077 81 L CA 1.069 56.092 54.840 0.306 0.000 0.747 81 L CB -0.401 41.879 42.059 0.368 0.000 0.896 81 L HN 0.250 nan 8.230 nan 0.000 0.432 82 A N -0.642 122.411 122.820 0.388 0.000 1.877 82 A HA -0.301 4.017 4.320 -0.004 0.000 0.216 82 A C 2.100 179.734 177.584 0.085 0.000 1.186 82 A CA 1.884 53.981 52.037 0.101 0.000 0.620 82 A CB -0.561 18.310 19.000 -0.214 0.000 0.822 82 A HN 0.496 nan 8.150 nan 0.000 0.443 83 Q N -0.241 119.605 119.800 0.077 0.000 2.046 83 Q HA -0.167 4.171 4.340 -0.004 0.000 0.200 83 Q C 2.162 178.202 176.000 0.067 0.000 0.975 83 Q CA 2.129 57.964 55.803 0.053 0.000 0.836 83 Q CB -0.308 28.454 28.738 0.040 0.000 0.896 83 Q HN 0.551 nan 8.270 nan 0.000 0.428 84 R N -0.058 120.494 120.500 0.086 0.000 2.105 84 R HA -0.078 4.260 4.340 -0.004 0.000 0.239 84 R C 2.024 178.368 176.300 0.073 0.000 1.135 84 R CA 1.761 57.904 56.100 0.073 0.000 0.967 84 R CB -0.549 29.797 30.300 0.077 0.000 0.861 84 R HN 0.458 nan 8.270 nan 0.000 0.442 85 I N -0.491 120.143 120.570 0.107 0.000 2.315 85 I HA -0.242 3.926 4.170 -0.004 0.000 0.248 85 I C 1.980 178.143 176.117 0.076 0.000 1.117 85 I CA 0.959 62.314 61.300 0.090 0.000 1.404 85 I CB -0.182 37.912 38.000 0.156 0.000 1.071 85 I HN 0.045 nan 8.210 nan 0.000 0.419 86 V N 0.970 120.931 119.914 0.079 0.000 2.261 86 V HA -0.297 3.821 4.120 -0.004 0.000 0.246 86 V C 2.122 178.251 176.094 0.058 0.000 1.047 86 V CA 2.068 64.410 62.300 0.070 0.000 1.015 86 V CB -0.659 31.195 31.823 0.052 0.000 0.642 86 V HN 0.405 nan 8.190 nan 0.000 0.446 87 D N 0.170 120.598 120.400 0.046 0.000 2.084 87 D HA -0.170 4.468 4.640 -0.004 0.000 0.194 87 D C 1.889 178.212 176.300 0.037 0.000 0.990 87 D CA 1.667 55.689 54.000 0.037 0.000 0.826 87 D CB -0.452 40.366 40.800 0.030 0.000 0.971 87 D HN 0.425 nan 8.370 nan 0.000 0.453 88 D N 0.202 120.623 120.400 0.035 0.000 2.144 88 D HA -0.078 4.559 4.640 -0.004 0.000 0.200 88 D C 2.289 178.608 176.300 0.031 0.000 0.978 88 D CA 0.277 54.293 54.000 0.026 0.000 0.833 88 D CB -0.279 40.531 40.800 0.017 0.000 0.961 88 D HN 0.061 nan 8.370 nan 0.000 0.470 89 V N 1.276 121.216 119.914 0.043 0.000 2.427 89 V HA -0.214 3.904 4.120 -0.004 0.000 0.248 89 V C 2.615 178.749 176.094 0.066 0.000 1.051 89 V CA 1.836 64.170 62.300 0.056 0.000 1.048 89 V CB -0.606 31.260 31.823 0.071 0.000 0.666 89 V HN 0.283 nan 8.190 nan 0.000 0.456 90 S N 0.028 115.768 115.700 0.068 0.000 2.370 90 S HA -0.187 4.281 4.470 -0.004 0.000 0.226 90 S C 1.928 176.561 174.600 0.055 0.000 1.033 90 S CA 1.845 60.088 58.200 0.071 0.000 1.011 90 S CB -0.668 62.571 63.200 0.065 0.000 0.852 90 S HN 0.326 nan 8.310 nan 0.000 0.457 91 V N 2.532 122.471 119.914 0.042 0.000 2.323 91 V HA -0.018 4.100 4.120 -0.004 0.000 0.244 91 V C 3.181 179.291 176.094 0.028 0.000 1.041 91 V CA 1.530 63.848 62.300 0.031 0.000 1.025 91 V CB -1.530 30.306 31.823 0.022 0.000 0.656 91 V HN 0.673 nan 8.190 nan 0.000 0.451 92 A N -0.068 122.769 122.820 0.029 0.000 1.933 92 A HA -0.001 4.316 4.320 -0.004 0.000 0.218 92 A C 2.158 179.761 177.584 0.032 0.000 1.175 92 A CA 1.958 54.010 52.037 0.025 0.000 0.628 92 A CB -0.494 18.522 19.000 0.027 0.000 0.814 92 A HN 0.602 nan 8.150 nan 0.000 0.444 93 A N -1.449 121.399 122.820 0.046 0.000 2.308 93 A HA 0.377 4.695 4.320 -0.004 0.000 0.217 93 A C 0.518 178.126 177.584 0.040 0.000 1.216 93 A CA 0.494 52.558 52.037 0.045 0.000 0.864 93 A CB -0.332 18.708 19.000 0.066 0.000 0.902 93 A HN 0.498 nan 8.150 nan 0.000 0.499 94 E N -1.201 119.023 120.200 0.040 0.000 2.199 94 E HA -0.231 4.117 4.350 -0.004 0.000 0.208 94 E C -0.664 175.968 176.600 0.054 0.000 1.310 94 E CA 0.593 57.017 56.400 0.040 0.000 0.709 94 E CB -1.200 28.516 29.700 0.027 0.000 1.127 94 E HN 0.538 nan 8.360 nan 0.000 0.354 95 I N 0.507 121.123 120.570 0.077 0.000 2.608 95 I HA 0.204 4.372 4.170 -0.004 0.000 0.295 95 I C -0.299 175.908 176.117 0.151 0.000 1.049 95 I CA -0.988 60.383 61.300 0.119 0.000 1.063 95 I CB 1.912 39.981 38.000 0.116 0.000 1.248 95 I HN 0.011 nan 8.210 nan 0.000 0.424 96 D N 4.433 124.958 120.400 0.208 0.000 2.455 96 D HA 0.078 4.716 4.640 -0.004 0.000 0.241 96 D C 1.403 177.761 176.300 0.096 0.000 1.138 96 D CA 0.385 54.457 54.000 0.120 0.000 0.877 96 D CB 0.889 41.722 40.800 0.055 0.000 1.187 96 D HN 0.520 nan 8.370 nan 0.000 0.451 97 R N 2.952 123.481 120.500 0.048 0.000 2.154 97 R HA -0.251 4.087 4.340 -0.004 0.000 0.248 97 R C 1.793 178.105 176.300 0.020 0.000 1.155 97 R CA 1.990 58.116 56.100 0.043 0.000 0.979 97 R CB -0.048 30.263 30.300 0.018 0.000 0.869 97 R HN 0.567 nan 8.270 nan 0.000 0.452 98 K N -1.336 119.024 120.400 -0.066 0.000 2.360 98 K HA -0.151 4.167 4.320 -0.004 0.000 0.201 98 K C 0.912 177.483 176.600 -0.049 0.000 1.046 98 K CA 1.431 57.648 56.287 -0.116 0.000 0.945 98 K CB -0.119 32.254 32.500 -0.212 0.000 0.750 98 K HN 0.378 nan 8.250 nan 0.000 0.464 99 H N 0.519 119.678 119.070 0.148 0.000 2.548 99 H HA 0.249 4.802 4.556 -0.004 0.000 0.265 99 H C 0.266 175.774 175.328 0.300 0.000 0.969 99 H CA 0.137 56.306 56.048 0.203 0.000 1.155 99 H CB 0.191 30.029 29.762 0.126 0.000 1.394 99 H HN 0.161 nan 8.280 nan 0.000 0.570 100 I N 1.128 121.915 120.570 0.361 0.000 2.315 100 I HA 0.081 4.248 4.170 -0.004 0.000 0.291 100 I C -0.685 175.683 176.117 0.418 0.000 1.006 100 I CA -0.452 61.066 61.300 0.362 0.000 1.265 100 I CB 0.798 38.929 38.000 0.220 0.000 1.387 100 I HN -0.096 nan 8.210 nan 0.000 0.475 101 W N 5.625 127.017 121.300 0.153 0.000 2.573 101 W HA 0.642 5.300 4.660 -0.004 0.000 0.326 101 W C -0.799 175.872 176.519 0.254 0.000 1.049 101 W CA -0.787 56.654 57.345 0.160 0.000 1.220 101 W CB 1.597 31.093 29.460 0.061 0.000 1.373 101 W HN -0.008 nan 8.180 nan 0.000 0.507 102 V N 3.894 124.055 119.914 0.412 0.000 2.569 102 V HA 0.399 4.517 4.120 -0.004 0.000 0.301 102 V C -1.137 175.213 176.094 0.427 0.000 1.044 102 V CA -1.287 61.193 62.300 0.299 0.000 0.874 102 V CB 1.179 33.057 31.823 0.091 0.000 1.002 102 V HN 0.480 nan 8.190 nan 0.000 0.424 103 Y N 3.855 124.279 120.300 0.208 0.000 2.391 103 Y HA 0.595 5.142 4.550 -0.004 0.000 0.341 103 Y C -0.394 175.687 175.900 0.302 0.000 0.965 103 Y CA -0.896 57.322 58.100 0.196 0.000 1.067 103 Y CB 2.347 41.039 38.460 0.387 0.000 1.199 103 Y HN 0.502 nan 8.280 nan 0.000 0.450 104 F N 1.772 121.835 119.950 0.188 0.000 2.436 104 F HA 0.577 5.102 4.527 -0.004 0.000 0.340 104 F C 0.622 176.404 175.800 -0.029 0.000 1.113 104 F CA -0.979 56.976 58.000 -0.075 0.000 1.022 104 F CB 1.843 40.738 39.000 -0.175 0.000 1.128 104 F HN 0.530 nan 8.300 nan 0.000 0.466 105 G N 2.668 111.520 108.800 0.086 0.000 2.420 105 G HA2 0.631 4.589 3.960 -0.004 0.000 0.331 105 G HA3 0.631 4.589 3.960 -0.004 0.000 0.331 105 G C -1.504 173.379 174.900 -0.029 0.000 1.168 105 G CA -0.480 44.666 45.100 0.076 0.000 0.936 105 G HN 0.638 nan 8.290 nan 0.000 0.479 106 E N 0.026 120.236 120.200 0.017 0.000 2.312 106 E HA 0.673 5.020 4.350 -0.004 0.000 0.267 106 E C -0.779 175.825 176.600 0.008 0.000 0.894 106 E CA -0.637 55.771 56.400 0.014 0.000 0.773 106 E CB 2.664 32.389 29.700 0.042 0.000 1.241 106 E HN 0.418 nan 8.360 nan 0.000 0.432 107 M N 1.706 121.307 119.600 0.002 0.000 2.465 107 M HA 0.360 4.838 4.480 -0.004 0.000 0.284 107 M C -2.714 173.585 176.300 -0.002 0.000 1.212 107 M CA -2.048 53.251 55.300 -0.003 0.000 0.910 107 M CB 2.636 35.227 32.600 -0.016 0.000 1.725 107 M HN 0.241 nan 8.290 nan 0.000 0.477 108 P HA 0.099 nan 4.420 nan 0.000 0.271 108 P C 0.010 177.308 177.300 -0.005 0.000 1.218 108 P CA 0.061 63.161 63.100 0.000 0.000 0.780 108 P CB 0.832 32.534 31.700 0.002 0.000 0.901 109 A N 3.149 125.966 122.820 -0.005 0.000 2.024 109 A HA -0.246 4.072 4.320 -0.004 0.000 0.220 109 A C 2.034 179.615 177.584 -0.004 0.000 1.164 109 A CA 1.691 53.724 52.037 -0.007 0.000 0.643 109 A CB -1.043 17.954 19.000 -0.005 0.000 0.806 109 A HN 0.492 nan 8.150 nan 0.000 0.451 110 Q N -0.099 119.700 119.800 -0.001 0.000 2.291 110 Q HA -0.141 4.197 4.340 -0.004 0.000 0.206 110 Q C 1.480 177.479 176.000 -0.001 0.000 0.976 110 Q CA 1.574 57.378 55.803 0.001 0.000 0.875 110 Q CB -0.190 28.549 28.738 0.002 0.000 0.927 110 Q HN 0.978 nan 8.270 nan 0.000 0.450 111 Q N -0.884 118.913 119.800 -0.004 0.000 2.211 111 Q HA 0.371 4.708 4.340 -0.004 0.000 0.301 111 Q C -0.620 175.371 176.000 -0.014 0.000 0.884 111 Q CA -0.103 55.696 55.803 -0.006 0.000 1.115 111 Q CB 0.322 29.057 28.738 -0.005 0.000 1.217 111 Q HN 0.167 nan 8.270 nan 0.000 0.451 112 M N 1.407 120.998 119.600 -0.015 0.000 2.213 112 M HA 0.457 4.935 4.480 -0.004 0.000 0.286 112 M C -1.468 174.821 176.300 -0.018 0.000 1.008 112 M CA -0.773 54.511 55.300 -0.026 0.000 0.937 112 M CB 2.798 35.377 32.600 -0.034 0.000 1.600 112 M HN -0.056 nan 8.290 nan 0.000 0.450 113 V N 2.723 122.623 119.914 -0.024 0.000 2.495 113 V HA 0.517 4.634 4.120 -0.004 0.000 0.298 113 V C -0.702 175.374 176.094 -0.031 0.000 1.031 113 V CA -0.569 61.725 62.300 -0.010 0.000 0.871 113 V CB 2.151 33.971 31.823 -0.005 0.000 0.988 113 V HN 0.785 nan 8.190 nan 0.000 0.432 114 E N 2.866 123.066 120.200 -0.000 0.000 2.248 114 E HA 0.615 4.963 4.350 -0.004 0.000 0.267 114 E C -1.187 175.466 176.600 0.089 0.000 0.877 114 E CA -0.777 55.594 56.400 -0.048 0.000 0.759 114 E CB 1.482 31.171 29.700 -0.018 0.000 1.182 114 E HN 0.590 nan 8.360 nan 0.000 0.418 115 Y N 1.587 121.911 120.300 0.039 0.000 3.589 115 Y HA -0.258 4.290 4.550 -0.003 0.000 0.218 115 Y C 1.264 177.184 175.900 0.034 0.000 1.234 115 Y CA 1.226 59.356 58.100 0.050 0.000 1.576 115 Y CB -1.912 36.601 38.460 0.089 0.000 1.487 115 Y HN 0.971 nan 8.280 nan 0.000 0.616 116 G N -2.165 106.695 108.800 0.100 0.000 2.196 116 G HA2 -0.098 3.860 3.960 -0.004 0.000 0.268 116 G HA3 -0.098 3.860 3.960 -0.004 0.000 0.268 116 G C 0.439 175.383 174.900 0.073 0.000 0.975 116 G CA 1.028 46.171 45.100 0.072 0.000 0.648 116 G HN 1.178 nan 8.290 nan 0.000 0.538 117 R N 0.000 120.558 120.500 0.097 0.000 2.786 117 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 117 R CA 0.000 56.147 56.100 0.078 0.000 0.921 117 R CB 0.000 30.357 30.300 0.094 0.000 0.687 117 R HN 0.000 nan 8.270 nan 0.000 0.535