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 2htx_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.614 176.600 0.024 0.000 0.988 1 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 1 K CB 0.000 32.385 32.500 -0.192 0.000 1.064 2 V N 4.976 124.889 119.914 -0.002 0.000 2.350 2 V HA 0.441 4.553 4.120 -0.012 0.000 0.276 2 V C -0.349 175.776 176.094 0.052 0.000 1.028 2 V CA -0.498 61.865 62.300 0.106 0.000 0.860 2 V CB 0.347 32.233 31.823 0.105 0.000 0.990 2 V HN 0.552 nan 8.190 nan 0.000 0.453 3 F N 2.579 122.564 119.950 0.058 0.000 2.382 3 F HA 0.595 5.124 4.527 0.004 0.000 0.331 3 F C 1.280 177.042 175.800 -0.063 0.000 1.121 3 F CA 0.364 58.337 58.000 -0.045 0.000 1.183 3 F CB 0.886 39.791 39.000 -0.159 0.000 1.207 3 F HN 0.556 nan 8.300 nan 0.000 0.555 4 G N 1.523 110.370 108.800 0.079 0.000 2.537 4 G HA2 0.204 4.157 3.960 -0.012 0.000 0.273 4 G HA3 0.204 4.157 3.960 -0.012 0.000 0.273 4 G C 0.804 175.577 174.900 -0.210 0.000 1.189 4 G CA -0.561 44.547 45.100 0.013 0.000 0.881 4 G HN 0.773 nan 8.290 nan 0.000 0.535 5 R N -0.271 120.106 120.500 -0.206 0.000 2.097 5 R HA -0.148 4.184 4.340 -0.012 0.000 0.236 5 R C 2.405 178.603 176.300 -0.169 0.000 1.135 5 R CA 2.308 58.229 56.100 -0.298 0.000 0.934 5 R CB -0.753 29.621 30.300 0.123 0.000 0.846 5 R HN 0.539 nan 8.270 nan 0.000 0.431 6 c N 0.610 119.183 118.600 -0.046 0.000 2.440 6 c HA -0.029 4.534 4.570 -0.012 0.000 0.278 6 c C 2.555 176.635 174.090 -0.018 0.000 1.295 6 c CA 0.749 57.069 56.329 -0.016 0.000 1.738 6 c CB -0.847 41.669 42.510 0.009 0.000 1.987 6 c HN 0.660 nan 8.230 nan 0.000 0.492 7 E N 0.611 120.814 120.200 0.004 0.000 2.077 7 E HA -0.245 4.098 4.350 -0.012 0.000 0.193 7 E C 2.037 178.701 176.600 0.106 0.000 0.989 7 E CA 1.168 57.622 56.400 0.090 0.000 0.800 7 E CB -0.159 29.625 29.700 0.139 0.000 0.746 7 E HN 0.526 nan 8.360 nan 0.000 0.452 8 L N 0.671 121.862 121.223 -0.053 0.000 2.072 8 L HA 0.005 4.338 4.340 -0.012 0.000 0.205 8 L C 2.266 178.980 176.870 -0.260 0.000 1.079 8 L CA 1.970 56.586 54.840 -0.374 0.000 0.752 8 L CB -0.664 40.992 42.059 -0.671 0.000 0.906 8 L HN 0.159 nan 8.230 nan 0.000 0.436 9 A N -0.191 122.530 122.820 -0.164 0.000 1.892 9 A HA -0.209 4.104 4.320 -0.012 0.000 0.218 9 A C 2.468 180.021 177.584 -0.051 0.000 1.188 9 A CA 2.174 54.166 52.037 -0.074 0.000 0.631 9 A CB -1.288 17.706 19.000 -0.010 0.000 0.822 9 A HN 0.580 nan 8.150 nan 0.000 0.447 10 A N -0.331 122.471 122.820 -0.029 0.000 1.877 10 A HA 0.148 4.460 4.320 -0.012 0.000 0.216 10 A C 2.529 180.109 177.584 -0.007 0.000 1.186 10 A CA 2.252 54.284 52.037 -0.008 0.000 0.620 10 A CB -1.063 17.945 19.000 0.013 0.000 0.822 10 A HN 1.129 nan 8.150 nan 0.000 0.443 11 A N -0.717 122.103 122.820 -0.001 0.000 1.902 11 A HA -0.104 4.209 4.320 -0.012 0.000 0.217 11 A C 2.261 179.866 177.584 0.034 0.000 1.181 11 A CA 1.786 53.853 52.037 0.051 0.000 0.623 11 A CB -0.529 18.486 19.000 0.026 0.000 0.818 11 A HN 0.530 nan 8.150 nan 0.000 0.443 12 M N -0.897 118.636 119.600 -0.110 0.000 2.159 12 M HA -0.156 4.317 4.480 -0.012 0.000 0.263 12 M C 2.286 178.513 176.300 -0.121 0.000 1.063 12 M CA 1.993 57.194 55.300 -0.165 0.000 1.110 12 M CB -0.260 32.210 32.600 -0.217 0.000 1.374 12 M HN 0.482 nan 8.290 nan 0.000 0.411 13 K N 0.348 120.705 120.400 -0.072 0.000 2.057 13 K HA -0.172 4.141 4.320 -0.012 0.000 0.206 13 K C 2.151 178.712 176.600 -0.065 0.000 1.050 13 K CA 1.282 57.537 56.287 -0.054 0.000 0.935 13 K CB -0.080 32.406 32.500 -0.023 0.000 0.715 13 K HN 0.166 nan 8.250 nan 0.000 0.439 14 R N -0.335 120.125 120.500 -0.068 0.000 2.120 14 R HA -0.131 4.202 4.340 -0.012 0.000 0.234 14 R C 1.148 177.313 176.300 -0.224 0.000 1.123 14 R CA 1.657 57.673 56.100 -0.140 0.000 0.975 14 R CB -0.109 30.090 30.300 -0.168 0.000 0.866 14 R HN 0.380 nan 8.270 nan 0.000 0.446 15 H N -1.797 117.190 119.070 -0.138 0.000 2.533 15 H HA 0.190 4.738 4.556 -0.014 0.000 0.271 15 H C 0.792 175.988 175.328 -0.220 0.000 1.000 15 H CA 0.706 56.651 56.048 -0.172 0.000 1.149 15 H CB 0.907 30.549 29.762 -0.199 0.000 1.375 15 H HN 0.520 nan 8.280 nan 0.000 0.582 16 G N 0.317 109.047 108.800 -0.117 0.000 2.131 16 G HA2 -0.254 3.699 3.960 -0.012 0.000 0.223 16 G HA3 -0.254 3.699 3.960 -0.012 0.000 0.223 16 G C 0.886 175.672 174.900 -0.189 0.000 0.990 16 G CA 0.288 45.314 45.100 -0.123 0.000 0.671 16 G HN 0.419 nan 8.290 nan 0.000 0.521 17 L N 0.082 121.123 121.223 -0.304 0.000 2.418 17 L HA 0.156 4.489 4.340 -0.012 0.000 0.218 17 L C 1.258 178.039 176.870 -0.150 0.000 1.125 17 L CA 0.294 54.832 54.840 -0.503 0.000 0.835 17 L CB -0.018 41.427 42.059 -1.023 0.000 0.953 17 L HN 0.244 nan 8.230 nan 0.000 0.454 18 D N 1.322 121.710 120.400 -0.019 0.000 2.389 18 D HA -0.077 4.555 4.640 -0.012 0.000 0.263 18 D C 0.543 176.945 176.300 0.169 0.000 1.255 18 D CA 0.466 54.530 54.000 0.105 0.000 0.914 18 D CB 0.164 41.002 40.800 0.063 0.000 1.116 18 D HN 0.048 nan 8.370 nan 0.000 0.502 19 N N 2.433 121.288 118.700 0.258 0.000 2.741 19 N HA -0.311 4.422 4.740 -0.012 0.000 0.251 19 N C -0.679 174.975 175.510 0.239 0.000 1.112 19 N CA 0.385 53.567 53.050 0.220 0.000 0.750 19 N CB -1.847 36.709 38.487 0.114 0.000 1.119 19 N HN 0.545 nan 8.380 nan 0.000 0.561 20 Y N 2.296 122.731 120.300 0.225 0.000 2.544 20 Y HA 0.034 4.578 4.550 -0.011 0.000 0.330 20 Y C 1.283 177.381 175.900 0.330 0.000 1.136 20 Y CA 0.357 58.571 58.100 0.191 0.000 1.417 20 Y CB 0.450 38.940 38.460 0.049 0.000 1.229 20 Y HN 0.043 nan 8.280 nan 0.000 0.532 21 R N 4.012 124.292 120.500 -0.367 0.000 3.627 21 R HA -0.222 4.111 4.340 -0.012 0.000 0.281 21 R C 1.029 177.315 176.300 -0.023 0.000 1.140 21 R CA 1.035 57.045 56.100 -0.151 0.000 0.761 21 R CB -2.149 28.144 30.300 -0.012 0.000 1.181 21 R HN 1.428 nan 8.270 nan 0.000 0.472 22 G N -1.703 107.071 108.800 -0.043 0.000 2.179 22 G HA2 -0.371 3.582 3.960 -0.012 0.000 0.260 22 G HA3 -0.371 3.582 3.960 -0.012 0.000 0.260 22 G C -0.210 174.557 174.900 -0.222 0.000 0.977 22 G CA 0.422 45.431 45.100 -0.151 0.000 0.641 22 G HN 0.376 nan 8.290 nan 0.000 0.533 23 Y N 2.504 122.864 120.300 0.100 0.000 2.425 23 Y HA 0.510 5.053 4.550 -0.012 0.000 0.347 23 Y C 1.301 177.314 175.900 0.187 0.000 0.976 23 Y CA -0.213 57.913 58.100 0.044 0.000 1.190 23 Y CB 1.030 39.359 38.460 -0.219 0.000 1.136 23 Y HN 0.378 nan 8.280 nan 0.000 0.517 24 S N 2.482 118.318 115.700 0.226 0.000 2.576 24 S HA -0.040 4.423 4.470 -0.012 0.000 0.272 24 S C 1.213 176.010 174.600 0.328 0.000 1.352 24 S CA -0.749 57.593 58.200 0.236 0.000 1.021 24 S CB 0.735 64.032 63.200 0.163 0.000 0.887 24 S HN 0.757 nan 8.310 nan 0.000 0.542 25 L N 3.004 124.410 121.223 0.306 0.000 2.051 25 L HA 0.001 4.334 4.340 -0.012 0.000 0.214 25 L C 2.478 179.512 176.870 0.273 0.000 1.076 25 L CA 2.510 57.539 54.840 0.315 0.000 0.758 25 L CB -1.556 40.608 42.059 0.174 0.000 0.890 25 L HN 1.025 nan 8.230 nan 0.000 0.433 26 G N -1.117 107.823 108.800 0.233 0.000 2.450 26 G HA2 -0.309 3.644 3.960 -0.012 0.000 0.220 26 G HA3 -0.309 3.644 3.960 -0.012 0.000 0.220 26 G C 1.492 176.500 174.900 0.180 0.000 1.130 26 G CA 0.809 46.063 45.100 0.256 0.000 0.760 26 G HN 0.488 nan 8.290 nan 0.000 0.557 27 N N 0.247 119.034 118.700 0.145 0.000 2.104 27 N HA -0.126 4.607 4.740 -0.012 0.000 0.190 27 N C 1.987 177.383 175.510 -0.190 0.000 1.024 27 N CA 1.328 54.409 53.050 0.051 0.000 0.853 27 N CB -0.292 38.180 38.487 -0.026 0.000 1.008 27 N HN 0.597 nan 8.380 nan 0.000 0.424 28 W N 1.074 122.313 121.300 -0.102 0.000 2.418 28 W HA -0.012 4.641 4.660 -0.012 0.000 0.292 28 W C 2.360 178.734 176.519 -0.243 0.000 1.213 28 W CA 0.024 57.215 57.345 -0.256 0.000 1.283 28 W CB -0.701 28.614 29.460 -0.241 0.000 1.119 28 W HN -0.194 nan 8.180 nan 0.000 0.542 29 V N -0.452 119.490 119.914 0.047 0.000 2.358 29 V HA -0.315 3.797 4.120 -0.012 0.000 0.246 29 V C 2.185 178.084 176.094 -0.326 0.000 1.047 29 V CA 1.704 63.984 62.300 -0.033 0.000 1.035 29 V CB -1.145 30.721 31.823 0.073 0.000 0.658 29 V HN 0.419 nan 8.190 nan 0.000 0.452 30 c N 0.488 118.708 118.600 -0.633 0.000 2.432 30 c HA -0.127 4.436 4.570 -0.012 0.000 0.277 30 c C 3.096 176.848 174.090 -0.562 0.000 1.249 30 c CA 0.989 56.627 56.329 -1.152 0.000 1.725 30 c CB -1.189 40.879 42.510 -0.736 0.000 2.028 30 c HN 0.580 nan 8.230 nan 0.000 0.477 31 A N 0.341 123.013 122.820 -0.248 0.000 1.902 31 A HA 0.083 4.396 4.320 -0.012 0.000 0.217 31 A C 2.482 179.939 177.584 -0.211 0.000 1.181 31 A CA 2.306 54.249 52.037 -0.157 0.000 0.623 31 A CB -1.212 17.584 19.000 -0.340 0.000 0.818 31 A HN 0.870 nan 8.150 nan 0.000 0.443 32 A N -0.174 122.522 122.820 -0.207 0.000 1.933 32 A HA -0.146 4.167 4.320 -0.012 0.000 0.218 32 A C 2.048 179.489 177.584 -0.238 0.000 1.175 32 A CA 2.356 54.329 52.037 -0.107 0.000 0.628 32 A CB -0.412 18.615 19.000 0.045 0.000 0.814 32 A HN 0.495 nan 8.150 nan 0.000 0.444 33 K N -0.607 119.455 120.400 -0.563 0.000 2.009 33 K HA -0.125 4.188 4.320 -0.012 0.000 0.210 33 K C 1.269 177.387 176.600 -0.803 0.000 1.049 33 K CA 1.958 57.530 56.287 -1.192 0.000 0.929 33 K CB -0.577 30.929 32.500 -1.657 0.000 0.714 33 K HN 0.360 nan 8.250 nan 0.000 0.440 34 F N 1.038 120.799 119.950 -0.314 0.000 2.512 34 F HA 0.135 4.656 4.527 -0.010 0.000 0.296 34 F C 2.063 177.806 175.800 -0.096 0.000 1.110 34 F CA 0.499 58.396 58.000 -0.171 0.000 1.446 34 F CB -0.079 38.846 39.000 -0.125 0.000 1.092 34 F HN 0.076 nan 8.300 nan 0.000 0.554 35 E N -0.210 120.017 120.200 0.046 0.000 2.076 35 E HA -0.065 4.278 4.350 -0.012 0.000 0.190 35 E C 1.933 178.555 176.600 0.037 0.000 0.979 35 E CA 1.632 58.077 56.400 0.076 0.000 0.807 35 E CB -0.265 29.488 29.700 0.088 0.000 0.761 35 E HN 0.397 nan 8.360 nan 0.000 0.454 36 S N -0.871 114.815 115.700 -0.023 0.000 2.817 36 S HA 0.104 4.567 4.470 -0.012 0.000 0.262 36 S C 0.458 175.032 174.600 -0.043 0.000 1.051 36 S CA 0.060 58.259 58.200 -0.002 0.000 1.185 36 S CB 0.244 63.470 63.200 0.044 0.000 1.152 36 S HN 0.039 nan 8.310 nan 0.000 0.653 37 N N 1.261 119.849 118.700 -0.186 0.000 2.735 37 N HA -0.219 4.514 4.740 -0.012 0.000 0.248 37 N C -0.480 174.935 175.510 -0.158 0.000 1.083 37 N CA 0.924 53.795 53.050 -0.298 0.000 0.703 37 N CB -2.292 36.121 38.487 -0.123 0.000 1.005 37 N HN 0.581 nan 8.380 nan 0.000 0.550 38 F N -3.669 116.272 119.950 -0.014 0.000 2.953 38 F HA -0.265 4.254 4.527 -0.013 0.000 0.292 38 F C 0.786 176.661 175.800 0.125 0.000 0.747 38 F CA 0.670 58.693 58.000 0.038 0.000 1.222 38 F CB -2.117 36.933 39.000 0.083 0.000 1.457 38 F HN 0.386 nan 8.300 nan 0.000 0.383 39 N N 0.431 119.270 118.700 0.232 0.000 2.457 39 N HA 0.253 4.986 4.740 -0.012 0.000 0.250 39 N C 1.029 176.640 175.510 0.168 0.000 0.982 39 N CA 0.700 53.862 53.050 0.186 0.000 0.941 39 N CB 1.429 39.984 38.487 0.113 0.000 1.120 39 N HN 0.130 nan 8.380 nan 0.000 0.505 40 T N 2.134 116.809 114.554 0.201 0.000 2.929 40 T HA -0.070 4.273 4.350 -0.012 0.000 0.271 40 T C 0.952 175.728 174.700 0.126 0.000 1.085 40 T CA 1.519 63.719 62.100 0.167 0.000 1.125 40 T CB 0.092 69.079 68.868 0.197 0.000 0.874 40 T HN 0.593 nan 8.240 nan 0.000 0.494 41 Q N 0.355 120.220 119.800 0.108 0.000 2.360 41 Q HA 0.383 4.715 4.340 -0.012 0.000 0.202 41 Q C 0.686 176.734 176.000 0.080 0.000 0.915 41 Q CA -0.342 55.517 55.803 0.093 0.000 0.943 41 Q CB 0.292 29.073 28.738 0.072 0.000 1.064 41 Q HN 0.512 nan 8.270 nan 0.000 0.511 42 A N 1.867 124.732 122.820 0.075 0.000 2.511 42 A HA 0.255 4.568 4.320 -0.012 0.000 0.242 42 A C 0.419 178.008 177.584 0.009 0.000 1.069 42 A CA 0.321 52.383 52.037 0.043 0.000 0.763 42 A CB 0.105 19.133 19.000 0.046 0.000 1.001 42 A HN 0.229 nan 8.150 nan 0.000 0.498 43 T N 0.504 115.030 114.554 -0.047 0.000 2.909 43 T HA 0.708 5.051 4.350 -0.012 0.000 0.299 43 T C -0.958 173.659 174.700 -0.139 0.000 1.073 43 T CA -1.066 60.931 62.100 -0.173 0.000 0.999 43 T CB 1.565 70.302 68.868 -0.218 0.000 1.098 43 T HN 0.579 nan 8.240 nan 0.000 0.477 44 N N 0.971 119.562 118.700 -0.181 0.000 2.369 44 N HA 0.353 5.086 4.740 -0.012 0.000 0.287 44 N C -1.333 174.109 175.510 -0.114 0.000 1.067 44 N CA -0.745 52.244 53.050 -0.102 0.000 0.888 44 N CB 2.905 41.365 38.487 -0.046 0.000 1.616 44 N HN 0.643 nan 8.380 nan 0.000 0.482 45 R N 1.455 121.908 120.500 -0.078 0.000 2.340 45 R HA 0.262 4.595 4.340 -0.012 0.000 0.300 45 R C -0.509 175.773 176.300 -0.029 0.000 1.069 45 R CA 0.050 56.115 56.100 -0.058 0.000 0.984 45 R CB 0.003 30.279 30.300 -0.040 0.000 1.003 45 R HN 0.530 nan 8.270 nan 0.000 0.459 46 N N 0.525 119.213 118.700 -0.019 0.000 2.495 46 N HA 0.106 4.839 4.740 -0.012 0.000 0.280 46 N C 0.602 176.110 175.510 -0.004 0.000 1.168 46 N CA -0.027 53.021 53.050 -0.002 0.000 0.978 46 N CB 1.367 39.860 38.487 0.010 0.000 1.191 46 N HN 0.780 nan 8.380 nan 0.000 0.497 47 T N -2.442 112.113 114.554 0.001 0.000 2.803 47 T HA -0.214 4.129 4.350 -0.012 0.000 0.269 47 T C 1.094 175.790 174.700 -0.006 0.000 1.052 47 T CA 1.401 63.500 62.100 -0.001 0.000 1.136 47 T CB -0.332 68.538 68.868 0.003 0.000 0.864 47 T HN 0.689 nan 8.240 nan 0.000 0.467 48 D N 0.995 121.389 120.400 -0.009 0.000 2.349 48 D HA 0.212 4.844 4.640 -0.012 0.000 0.224 48 D C 1.685 177.967 176.300 -0.030 0.000 1.029 48 D CA 0.678 54.665 54.000 -0.021 0.000 0.879 48 D CB -0.740 40.044 40.800 -0.027 0.000 0.906 48 D HN 0.657 nan 8.370 nan 0.000 0.528 49 G N 0.052 108.839 108.800 -0.022 0.000 2.213 49 G HA2 -0.290 3.663 3.960 -0.012 0.000 0.236 49 G HA3 -0.290 3.663 3.960 -0.012 0.000 0.236 49 G C 0.486 175.375 174.900 -0.017 0.000 0.991 49 G CA 0.417 45.505 45.100 -0.021 0.000 0.629 49 G HN 0.815 nan 8.290 nan 0.000 0.517 50 S N -0.332 115.354 115.700 -0.022 0.000 2.624 50 S HA 0.729 5.192 4.470 -0.012 0.000 0.263 50 S C 0.050 174.659 174.600 0.014 0.000 1.287 50 S CA 0.762 58.961 58.200 -0.003 0.000 0.990 50 S CB 1.926 65.112 63.200 -0.023 0.000 0.950 50 S HN 0.726 nan 8.310 nan 0.000 0.561 51 T N 1.098 115.686 114.554 0.056 0.000 2.900 51 T HA 0.497 4.840 4.350 -0.012 0.000 0.295 51 T C -1.609 173.049 174.700 -0.071 0.000 1.044 51 T CA -0.698 61.354 62.100 -0.080 0.000 0.995 51 T CB 1.486 70.235 68.868 -0.198 0.000 1.072 51 T HN 0.622 nan 8.240 nan 0.000 0.473 52 D N 1.204 121.493 120.400 -0.185 0.000 2.168 52 D HA 0.463 5.096 4.640 -0.012 0.000 0.246 52 D C -1.034 175.121 176.300 -0.241 0.000 1.050 52 D CA -0.020 53.953 54.000 -0.045 0.000 0.857 52 D CB 1.053 41.870 40.800 0.029 0.000 1.169 52 D HN 0.405 nan 8.370 nan 0.000 0.453 53 Y N 0.310 120.672 120.300 0.102 0.000 2.361 53 Y HA 0.526 5.068 4.550 -0.013 0.000 0.337 53 Y C 1.013 176.966 175.900 0.089 0.000 0.965 53 Y CA -0.438 57.714 58.100 0.086 0.000 1.091 53 Y CB 2.136 40.643 38.460 0.078 0.000 1.182 53 Y HN 0.642 nan 8.280 nan 0.000 0.450 54 G N 1.747 110.669 108.800 0.203 0.000 2.698 54 G HA2 -0.276 3.677 3.960 -0.012 0.000 0.225 54 G HA3 -0.276 3.677 3.960 -0.012 0.000 0.225 54 G C 0.429 175.399 174.900 0.117 0.000 1.345 54 G CA -0.178 45.016 45.100 0.156 0.000 0.871 54 G HN 0.769 nan 8.290 nan 0.000 0.540 55 I N -0.198 120.422 120.570 0.083 0.000 2.335 55 I HA -0.015 4.148 4.170 -0.012 0.000 0.251 55 I C 2.087 178.226 176.117 0.037 0.000 1.129 55 I CA 1.946 63.276 61.300 0.051 0.000 1.402 55 I CB -0.110 37.875 38.000 -0.024 0.000 1.069 55 I HN 0.398 nan 8.210 nan 0.000 0.424 56 L N 0.320 121.583 121.223 0.066 0.000 2.769 56 L HA 0.216 4.549 4.340 -0.012 0.000 0.240 56 L C 0.101 177.171 176.870 0.332 0.000 1.163 56 L CA -0.158 54.749 54.840 0.113 0.000 0.962 56 L CB 0.052 42.144 42.059 0.056 0.000 1.258 56 L HN 0.162 nan 8.230 nan 0.000 0.513 57 Q N 1.011 120.952 119.800 0.236 0.000 2.452 57 Q HA -0.183 4.150 4.340 -0.012 0.000 0.318 57 Q C -0.173 175.991 176.000 0.274 0.000 1.386 57 Q CA 0.941 56.881 55.803 0.228 0.000 0.872 57 Q CB -1.635 27.222 28.738 0.199 0.000 1.151 57 Q HN 0.502 nan 8.270 nan 0.000 0.417 58 I N 1.233 121.975 120.570 0.286 0.000 2.496 58 I HA 0.051 4.214 4.170 -0.012 0.000 0.285 58 I C 1.099 177.423 176.117 0.345 0.000 1.080 58 I CA -0.136 61.320 61.300 0.260 0.000 1.404 58 I CB 0.564 38.691 38.000 0.212 0.000 1.403 58 I HN 0.099 nan 8.210 nan 0.000 0.539 59 N N 3.884 122.816 118.700 0.387 0.000 2.499 59 N HA 0.058 4.791 4.740 -0.012 0.000 0.281 59 N C 0.895 176.625 175.510 0.367 0.000 1.098 59 N CA -0.178 53.094 53.050 0.370 0.000 0.979 59 N CB 1.455 40.145 38.487 0.338 0.000 1.121 59 N HN 0.617 nan 8.380 nan 0.000 0.466 60 S N 3.063 118.925 115.700 0.271 0.000 2.515 60 S HA -0.112 4.351 4.470 -0.012 0.000 0.231 60 S C 1.713 176.287 174.600 -0.043 0.000 0.987 60 S CA 0.406 58.696 58.200 0.151 0.000 0.936 60 S CB 0.003 63.328 63.200 0.208 0.000 0.766 60 S HN 0.662 nan 8.310 nan 0.000 0.528 61 R N 0.580 120.996 120.500 -0.141 0.000 2.096 61 R HA -0.011 4.322 4.340 -0.012 0.000 0.235 61 R C 1.218 177.010 176.300 -0.847 0.000 1.127 61 R CA 1.912 57.700 56.100 -0.519 0.000 0.968 61 R CB -0.490 29.448 30.300 -0.603 0.000 0.861 61 R HN 0.657 nan 8.270 nan 0.000 0.440 62 W N -3.196 117.904 121.300 -0.333 0.000 3.063 62 W HA 0.268 4.920 4.660 -0.013 0.000 0.246 62 W C 1.242 177.320 176.519 -0.734 0.000 1.145 62 W CA -0.617 56.276 57.345 -0.753 0.000 1.510 62 W CB -0.175 28.406 29.460 -1.464 0.000 0.904 62 W HN -0.011 nan 8.180 nan 0.000 0.679 63 W N -0.070 121.341 121.300 0.185 0.000 2.842 63 W HA 0.278 4.931 4.660 -0.012 0.000 0.267 63 W C 0.657 177.208 176.519 0.054 0.000 1.219 63 W CA -0.049 57.369 57.345 0.122 0.000 1.458 63 W CB -0.027 29.500 29.460 0.111 0.000 1.006 63 W HN -0.307 nan 8.180 nan 0.000 0.603 64 c N -0.850 117.858 118.600 0.180 0.000 3.241 64 c HA 0.643 5.206 4.570 -0.012 0.000 0.312 64 c C -0.663 173.418 174.090 -0.016 0.000 1.350 64 c CA -1.383 54.984 56.329 0.063 0.000 1.415 64 c CB 0.952 43.466 42.510 0.008 0.000 1.770 64 c HN 0.150 nan 8.230 nan 0.000 0.466 65 N N 0.897 119.567 118.700 -0.051 0.000 2.422 65 N HA 0.472 5.205 4.740 -0.012 0.000 0.266 65 N C 0.149 175.598 175.510 -0.101 0.000 1.007 65 N CA -0.022 52.990 53.050 -0.063 0.000 0.941 65 N CB 0.981 39.440 38.487 -0.047 0.000 1.115 65 N HN 0.855 nan 8.380 nan 0.000 0.492 66 D N 2.124 122.480 120.400 -0.074 0.000 2.469 66 D HA 0.198 4.831 4.640 -0.012 0.000 0.213 66 D C 1.104 177.397 176.300 -0.011 0.000 1.135 66 D CA 0.185 54.150 54.000 -0.059 0.000 0.834 66 D CB -0.302 40.503 40.800 0.007 0.000 1.009 66 D HN 0.681 nan 8.370 nan 0.000 0.507 67 G N 1.912 110.700 108.800 -0.020 0.000 2.184 67 G HA2 -0.389 3.564 3.960 -0.012 0.000 0.264 67 G HA3 -0.389 3.564 3.960 -0.012 0.000 0.264 67 G C 0.899 175.795 174.900 -0.006 0.000 0.975 67 G CA 0.533 45.624 45.100 -0.014 0.000 0.642 67 G HN 0.637 nan 8.290 nan 0.000 0.536 68 R N -1.049 119.453 120.500 0.003 0.000 2.592 68 R HA 0.440 4.773 4.340 -0.012 0.000 0.439 68 R C -0.247 176.050 176.300 -0.005 0.000 0.995 68 R CA 0.274 56.377 56.100 0.005 0.000 1.141 68 R CB -0.029 30.285 30.300 0.024 0.000 1.495 68 R HN 0.148 nan 8.270 nan 0.000 0.579 69 T N 2.694 117.234 114.554 -0.023 0.000 3.155 69 T HA 0.341 4.683 4.350 -0.012 0.000 0.384 69 T C -2.614 172.037 174.700 -0.081 0.000 1.351 69 T CA -1.580 60.489 62.100 -0.050 0.000 1.198 69 T CB 1.466 70.301 68.868 -0.056 0.000 1.106 69 T HN -0.034 nan 8.240 nan 0.000 0.564 70 P HA 0.210 nan 4.420 nan 0.000 0.262 70 P C 1.156 178.390 177.300 -0.111 0.000 1.182 70 P CA 1.051 64.105 63.100 -0.077 0.000 0.761 70 P CB 0.283 31.947 31.700 -0.060 0.000 0.795 71 G N 1.811 110.545 108.800 -0.110 0.000 2.162 71 G HA2 -0.250 3.703 3.960 -0.012 0.000 0.260 71 G HA3 -0.250 3.703 3.960 -0.012 0.000 0.260 71 G C 0.453 175.230 174.900 -0.204 0.000 0.976 71 G CA 0.340 45.360 45.100 -0.134 0.000 0.655 71 G HN 0.801 nan 8.290 nan 0.000 0.533 72 S N -0.406 115.163 115.700 -0.218 0.000 2.655 72 S HA 0.840 5.303 4.470 -0.012 0.000 0.265 72 S C 0.597 175.055 174.600 -0.236 0.000 1.240 72 S CA -0.426 57.588 58.200 -0.310 0.000 0.986 72 S CB 1.774 64.813 63.200 -0.268 0.000 0.985 72 S HN 0.490 nan 8.310 nan 0.000 0.562 73 R N 0.364 120.705 120.500 -0.265 0.000 2.943 73 R HA 0.500 4.833 4.340 -0.012 0.000 0.246 73 R C -0.825 175.406 176.300 -0.114 0.000 1.201 73 R CA -0.831 55.181 56.100 -0.146 0.000 1.056 73 R CB 0.210 30.456 30.300 -0.090 0.000 1.243 73 R HN 0.797 nan 8.270 nan 0.000 0.498 74 N N 1.007 119.673 118.700 -0.057 0.000 2.703 74 N HA 0.162 4.895 4.740 -0.012 0.000 0.283 74 N C 0.238 175.770 175.510 0.038 0.000 1.851 74 N CA -0.013 53.034 53.050 -0.005 0.000 0.826 74 N CB 0.051 38.533 38.487 -0.008 0.000 1.239 74 N HN 0.524 nan 8.380 nan 0.000 0.495 75 L N -0.678 120.569 121.223 0.041 0.000 2.275 75 L HA -0.036 4.296 4.340 -0.012 0.000 0.215 75 L C 1.400 178.407 176.870 0.228 0.000 1.119 75 L CA 0.811 55.716 54.840 0.108 0.000 0.790 75 L CB -0.172 41.886 42.059 -0.003 0.000 0.919 75 L HN 0.436 nan 8.230 nan 0.000 0.443 76 c N -0.378 118.389 118.600 0.277 0.000 2.626 76 c HA 0.135 4.698 4.570 -0.012 0.000 0.266 76 c C 1.313 175.468 174.090 0.109 0.000 1.317 76 c CA -0.504 55.947 56.329 0.203 0.000 1.716 76 c CB -1.705 40.932 42.510 0.211 0.000 1.819 76 c HN 0.712 nan 8.230 nan 0.000 0.578 77 N N 1.180 119.931 118.700 0.086 0.000 2.714 77 N HA -0.192 4.541 4.740 -0.012 0.000 0.253 77 N C -0.615 174.913 175.510 0.029 0.000 1.024 77 N CA 1.052 54.130 53.050 0.045 0.000 0.726 77 N CB -1.282 37.229 38.487 0.040 0.000 0.908 77 N HN 0.765 nan 8.380 nan 0.000 0.542 78 I N -3.931 116.653 120.570 0.024 0.000 2.913 78 I HA 0.676 4.839 4.170 -0.012 0.000 0.302 78 I C -2.688 173.411 176.117 -0.028 0.000 1.246 78 I CA -2.306 58.994 61.300 0.000 0.000 1.010 78 I CB 2.611 40.614 38.000 0.004 0.000 1.259 78 I HN -0.222 nan 8.210 nan 0.000 0.434 79 P HA 0.153 nan 4.420 nan 0.000 0.275 79 P C 0.500 177.708 177.300 -0.153 0.000 1.227 79 P CA -0.173 62.873 63.100 -0.089 0.000 0.781 79 P CB 1.255 32.913 31.700 -0.070 0.000 0.906 80 c N 1.625 120.051 118.600 -0.290 0.000 2.411 80 c HA -0.140 4.423 4.570 -0.012 0.000 0.279 80 c C 2.991 176.809 174.090 -0.452 0.000 1.288 80 c CA 1.810 57.799 56.329 -0.568 0.000 1.764 80 c CB -1.896 39.814 42.510 -1.333 0.000 1.974 80 c HN 0.726 nan 8.230 nan 0.000 0.498 81 S N 2.076 117.611 115.700 -0.274 0.000 2.402 81 S HA -0.182 4.281 4.470 -0.012 0.000 0.233 81 S C 1.903 176.481 174.600 -0.037 0.000 1.030 81 S CA 1.496 59.642 58.200 -0.089 0.000 1.003 81 S CB -0.546 62.630 63.200 -0.040 0.000 0.813 81 S HN 0.666 nan 8.310 nan 0.000 0.477 82 A N 1.170 123.958 122.820 -0.054 0.000 2.070 82 A HA 0.153 4.466 4.320 -0.012 0.000 0.220 82 A C 1.791 179.373 177.584 -0.004 0.000 1.159 82 A CA 1.153 53.177 52.037 -0.022 0.000 0.656 82 A CB -0.608 18.377 19.000 -0.025 0.000 0.800 82 A HN 0.511 nan 8.150 nan 0.000 0.453 83 L N -0.826 120.397 121.223 -0.001 0.000 2.599 83 L HA 0.171 4.503 4.340 -0.012 0.000 0.230 83 L C 1.391 178.315 176.870 0.091 0.000 1.141 83 L CA 0.774 55.641 54.840 0.046 0.000 0.877 83 L CB -0.574 41.534 42.059 0.082 0.000 1.009 83 L HN 0.329 nan 8.230 nan 0.000 0.447 84 L N -2.272 119.003 121.223 0.087 0.000 2.693 84 L HA 0.228 4.561 4.340 -0.012 0.000 0.235 84 L C 1.203 178.123 176.870 0.082 0.000 1.127 84 L CA -0.095 54.810 54.840 0.108 0.000 0.914 84 L CB 0.190 42.327 42.059 0.129 0.000 1.193 84 L HN 0.114 nan 8.230 nan 0.000 0.502 85 S N 0.117 115.853 115.700 0.060 0.000 2.573 85 S HA -0.019 4.444 4.470 -0.012 0.000 0.277 85 S C 1.559 176.204 174.600 0.075 0.000 1.346 85 S CA 0.213 58.443 58.200 0.050 0.000 1.034 85 S CB 1.027 64.245 63.200 0.029 0.000 0.879 85 S HN 0.405 nan 8.310 nan 0.000 0.528 86 S N 1.800 117.537 115.700 0.062 0.000 2.447 86 S HA -0.062 4.401 4.470 -0.012 0.000 0.233 86 S C 0.440 175.116 174.600 0.127 0.000 1.006 86 S CA 0.509 58.754 58.200 0.075 0.000 0.957 86 S CB -0.332 62.869 63.200 0.002 0.000 0.773 86 S HN 0.795 nan 8.310 nan 0.000 0.507 87 D N 1.988 122.435 120.400 0.079 0.000 2.316 87 D HA 0.186 4.819 4.640 -0.012 0.000 0.245 87 D C 0.976 177.270 176.300 -0.011 0.000 1.171 87 D CA -0.739 53.296 54.000 0.059 0.000 0.856 87 D CB 0.677 41.499 40.800 0.038 0.000 1.090 87 D HN 0.447 nan 8.370 nan 0.000 0.476 88 I N 0.937 121.448 120.570 -0.099 0.000 3.564 88 I HA -0.009 4.154 4.170 -0.012 0.000 0.294 88 I C 1.127 177.009 176.117 -0.392 0.000 1.289 88 I CA -0.171 60.986 61.300 -0.238 0.000 1.325 88 I CB -0.216 37.581 38.000 -0.338 0.000 1.039 88 I HN 0.097 nan 8.210 nan 0.000 0.474 89 T N 2.053 116.361 114.554 -0.411 0.000 2.624 89 T HA -0.263 4.080 4.350 -0.012 0.000 0.268 89 T C 2.136 176.729 174.700 -0.179 0.000 1.041 89 T CA 2.245 64.154 62.100 -0.318 0.000 1.159 89 T CB -0.349 68.491 68.868 -0.047 0.000 0.863 89 T HN 0.655 nan 8.240 nan 0.000 0.434 90 A N 1.022 123.775 122.820 -0.111 0.000 1.930 90 A HA -0.069 4.244 4.320 -0.012 0.000 0.217 90 A C 2.646 180.182 177.584 -0.081 0.000 1.175 90 A CA 1.908 53.903 52.037 -0.070 0.000 0.627 90 A CB -0.848 18.131 19.000 -0.035 0.000 0.815 90 A HN 0.433 nan 8.150 nan 0.000 0.443 91 S N -0.531 115.110 115.700 -0.099 0.000 2.356 91 S HA -0.127 4.336 4.470 -0.012 0.000 0.223 91 S C 1.928 176.437 174.600 -0.153 0.000 1.032 91 S CA 1.468 59.615 58.200 -0.088 0.000 1.005 91 S CB -0.410 62.741 63.200 -0.081 0.000 0.867 91 S HN 0.347 nan 8.310 nan 0.000 0.449 92 V N 2.610 122.374 119.914 -0.250 0.000 2.307 92 V HA -0.212 3.901 4.120 -0.012 0.000 0.245 92 V C 1.864 177.779 176.094 -0.298 0.000 1.045 92 V CA 1.784 63.881 62.300 -0.338 0.000 1.024 92 V CB -0.979 30.609 31.823 -0.392 0.000 0.651 92 V HN 0.511 nan 8.190 nan 0.000 0.449 93 N N -0.825 117.749 118.700 -0.212 0.000 2.149 93 N HA -0.244 4.489 4.740 -0.012 0.000 0.188 93 N C 1.908 177.341 175.510 -0.129 0.000 1.019 93 N CA 1.599 54.550 53.050 -0.165 0.000 0.857 93 N CB -0.311 38.121 38.487 -0.093 0.000 0.997 93 N HN 0.528 nan 8.380 nan 0.000 0.426 94 c N 0.835 119.378 118.600 -0.094 0.000 2.457 94 c HA 0.152 4.715 4.570 -0.012 0.000 0.278 94 c C 2.893 176.904 174.090 -0.131 0.000 1.309 94 c CA 0.719 57.009 56.329 -0.064 0.000 1.735 94 c CB -1.158 41.347 42.510 -0.007 0.000 1.992 94 c HN 0.468 nan 8.230 nan 0.000 0.493 95 A N 0.415 123.180 122.820 -0.091 0.000 1.940 95 A HA -0.205 4.108 4.320 -0.012 0.000 0.219 95 A C 2.200 179.789 177.584 0.008 0.000 1.176 95 A CA 1.884 53.952 52.037 0.052 0.000 0.631 95 A CB -0.582 18.430 19.000 0.019 0.000 0.814 95 A HN 0.769 nan 8.150 nan 0.000 0.446 96 K N -0.291 119.993 120.400 -0.193 0.000 2.097 96 K HA -0.120 4.193 4.320 -0.012 0.000 0.206 96 K C 2.069 178.706 176.600 0.061 0.000 1.049 96 K CA 1.496 57.673 56.287 -0.183 0.000 0.933 96 K CB -0.146 32.039 32.500 -0.526 0.000 0.717 96 K HN 0.425 nan 8.250 nan 0.000 0.442 97 K N 0.729 121.113 120.400 -0.027 0.000 2.057 97 K HA -0.100 4.213 4.320 -0.012 0.000 0.207 97 K C 2.124 178.645 176.600 -0.130 0.000 1.049 97 K CA 1.248 57.535 56.287 0.001 0.000 0.931 97 K CB -0.146 32.383 32.500 0.049 0.000 0.714 97 K HN 0.106 nan 8.250 nan 0.000 0.440 98 I N 0.351 120.664 120.570 -0.428 0.000 2.179 98 I HA -0.248 3.915 4.170 -0.012 0.000 0.242 98 I C 2.322 178.294 176.117 -0.242 0.000 1.088 98 I CA 0.915 61.773 61.300 -0.736 0.000 1.357 98 I CB -0.235 37.102 38.000 -1.104 0.000 1.051 98 I HN -0.030 nan 8.210 nan 0.000 0.409 99 V N -0.166 119.777 119.914 0.048 0.000 2.913 99 V HA -0.170 3.943 4.120 -0.012 0.000 0.260 99 V C 2.080 178.258 176.094 0.140 0.000 1.098 99 V CA 1.875 64.274 62.300 0.165 0.000 1.121 99 V CB -0.098 31.981 31.823 0.427 0.000 0.714 99 V HN 0.367 nan 8.190 nan 0.000 0.487 100 S N 0.634 116.419 115.700 0.141 0.000 2.593 100 S HA -0.036 4.427 4.470 -0.012 0.000 0.217 100 S C 1.332 175.976 174.600 0.074 0.000 0.966 100 S CA 0.677 58.947 58.200 0.116 0.000 0.914 100 S CB -0.150 63.138 63.200 0.146 0.000 0.776 100 S HN 0.956 nan 8.310 nan 0.000 0.523 101 D N 0.403 120.835 120.400 0.054 0.000 2.349 101 D HA 0.212 4.845 4.640 -0.012 0.000 0.224 101 D C 1.276 177.589 176.300 0.023 0.000 1.029 101 D CA 0.833 54.870 54.000 0.061 0.000 0.879 101 D CB -0.158 40.719 40.800 0.128 0.000 0.906 101 D HN 0.363 nan 8.370 nan 0.000 0.528 102 G N 1.209 110.021 108.800 0.021 0.000 2.905 102 G HA2 -0.257 3.696 3.960 -0.012 0.000 0.196 102 G HA3 -0.257 3.696 3.960 -0.012 0.000 0.196 102 G C 0.734 175.644 174.900 0.018 0.000 1.044 102 G CA 0.102 45.210 45.100 0.014 0.000 0.778 102 G HN 0.425 nan 8.290 nan 0.000 0.474 103 N N 2.018 120.719 118.700 0.002 0.000 2.235 103 N HA 0.421 5.154 4.740 -0.012 0.000 0.209 103 N C 1.291 176.814 175.510 0.021 0.000 1.122 103 N CA 1.437 54.497 53.050 0.016 0.000 0.845 103 N CB 0.256 38.745 38.487 0.003 0.000 1.004 103 N HN 1.800 nan 8.380 nan 0.000 0.499 104 G N 1.807 110.616 108.800 0.017 0.000 2.552 104 G HA2 -0.349 3.604 3.960 -0.012 0.000 0.265 104 G HA3 -0.349 3.604 3.960 -0.012 0.000 0.265 104 G C 0.611 175.366 174.900 -0.241 0.000 1.234 104 G CA 0.417 45.517 45.100 0.002 0.000 0.944 104 G HN 0.280 nan 8.290 nan 0.000 0.568 105 M N 1.508 120.679 119.600 -0.715 0.000 2.659 105 M HA 0.026 4.499 4.480 -0.012 0.000 0.243 105 M C 1.996 178.133 176.300 -0.272 0.000 1.111 105 M CA 0.506 55.252 55.300 -0.922 0.000 1.070 105 M CB -0.370 30.725 32.600 -2.508 0.000 1.525 105 M HN 0.478 nan 8.290 nan 0.000 0.517 106 N N 0.982 119.675 118.700 -0.011 0.000 2.519 106 N HA -0.079 4.654 4.740 -0.012 0.000 0.186 106 N C 1.620 177.187 175.510 0.096 0.000 1.062 106 N CA 1.009 54.201 53.050 0.235 0.000 0.910 106 N CB -0.031 38.579 38.487 0.206 0.000 0.958 106 N HN 0.359 nan 8.380 nan 0.000 0.445 107 A N 0.452 123.223 122.820 -0.082 0.000 2.024 107 A HA -0.126 4.187 4.320 -0.012 0.000 0.220 107 A C 0.740 178.134 177.584 -0.317 0.000 1.164 107 A CA 0.651 52.505 52.037 -0.305 0.000 0.643 107 A CB -0.271 18.319 19.000 -0.684 0.000 0.806 107 A HN 0.308 nan 8.150 nan 0.000 0.451 108 W N 0.275 121.570 121.300 -0.008 0.000 2.317 108 W HA 0.378 5.031 4.660 -0.011 0.000 0.327 108 W C 0.652 177.246 176.519 0.125 0.000 1.036 108 W CA -0.842 56.532 57.345 0.048 0.000 1.419 108 W CB 0.931 30.399 29.460 0.013 0.000 1.253 108 W HN -0.009 nan 8.180 nan 0.000 0.392 109 V N 3.760 123.812 119.914 0.230 0.000 2.392 109 V HA -0.338 3.775 4.120 -0.012 0.000 0.249 109 V C 2.292 178.487 176.094 0.169 0.000 1.059 109 V CA 2.645 65.048 62.300 0.172 0.000 1.051 109 V CB -0.841 31.044 31.823 0.102 0.000 0.658 109 V HN 0.677 nan 8.190 nan 0.000 0.455 110 A N -1.139 121.801 122.820 0.200 0.000 1.933 110 A HA -0.274 4.039 4.320 -0.012 0.000 0.218 110 A C 1.933 179.605 177.584 0.146 0.000 1.175 110 A CA 1.820 53.941 52.037 0.138 0.000 0.628 110 A CB -0.830 18.274 19.000 0.172 0.000 0.814 110 A HN 0.759 nan 8.150 nan 0.000 0.444 111 W N 0.695 122.039 121.300 0.074 0.000 2.355 111 W HA -0.186 4.466 4.660 -0.013 0.000 0.309 111 W C 2.390 178.916 176.519 0.012 0.000 1.206 111 W CA 2.038 59.388 57.345 0.007 0.000 1.284 111 W CB -0.204 29.227 29.460 -0.050 0.000 1.145 111 W HN 0.300 nan 8.180 nan 0.000 0.502 112 R N 0.248 120.830 120.500 0.137 0.000 2.081 112 R HA -0.183 4.150 4.340 -0.012 0.000 0.235 112 R C 1.743 177.912 176.300 -0.218 0.000 1.131 112 R CA 1.987 58.030 56.100 -0.095 0.000 0.960 112 R CB -0.597 29.785 30.300 0.135 0.000 0.856 112 R HN 0.157 nan 8.270 nan 0.000 0.436 113 N N -0.060 118.565 118.700 -0.125 0.000 2.415 113 N HA -0.021 4.712 4.740 -0.012 0.000 0.176 113 N C 0.910 176.297 175.510 -0.205 0.000 1.042 113 N CA 0.869 53.835 53.050 -0.140 0.000 0.902 113 N CB 0.296 38.728 38.487 -0.092 0.000 0.986 113 N HN 0.312 nan 8.380 nan 0.000 0.447 114 R N -1.716 118.634 120.500 -0.250 0.000 2.517 114 R HA 0.335 4.668 4.340 -0.012 0.000 0.265 114 R C 0.844 177.031 176.300 -0.188 0.000 0.921 114 R CA 0.027 55.947 56.100 -0.300 0.000 1.054 114 R CB 0.556 30.507 30.300 -0.581 0.000 1.340 114 R HN 0.110 nan 8.270 nan 0.000 0.551 115 c N 0.341 118.757 118.600 -0.307 0.000 2.683 115 c HA 0.195 4.758 4.570 -0.012 0.000 0.491 115 c C 0.925 174.704 174.090 -0.519 0.000 1.342 115 c CA -0.456 55.692 56.329 -0.303 0.000 2.476 115 c CB 0.210 42.514 42.510 -0.343 0.000 3.150 115 c HN 0.250 nan 8.230 nan 0.000 0.551 116 K N 1.359 121.134 120.400 -1.043 0.000 2.491 116 K HA 0.283 4.596 4.320 -0.012 0.000 0.279 116 K C 1.114 177.489 176.600 -0.376 0.000 1.026 116 K CA 1.318 57.033 56.287 -0.954 0.000 1.070 116 K CB -0.178 31.623 32.500 -1.166 0.000 0.887 116 K HN 0.677 nan 8.250 nan 0.000 0.481 117 G N 2.569 111.257 108.800 -0.185 0.000 2.155 117 G HA2 -0.294 3.659 3.960 -0.012 0.000 0.257 117 G HA3 -0.294 3.659 3.960 -0.012 0.000 0.257 117 G C 0.133 175.005 174.900 -0.046 0.000 0.983 117 G CA 0.792 45.843 45.100 -0.081 0.000 0.676 117 G HN 0.852 nan 8.290 nan 0.000 0.528 118 T N -2.828 111.707 114.554 -0.031 0.000 2.937 118 T HA 0.561 4.904 4.350 -0.012 0.000 0.283 118 T C -0.145 174.598 174.700 0.072 0.000 1.012 118 T CA 0.120 62.235 62.100 0.025 0.000 0.997 118 T CB 2.117 71.020 68.868 0.059 0.000 1.136 118 T HN 0.079 nan 8.240 nan 0.000 0.551 119 D N 1.271 121.718 120.400 0.079 0.000 2.508 119 D HA 0.140 4.772 4.640 -0.012 0.000 0.224 119 D C 1.592 177.983 176.300 0.152 0.000 1.171 119 D CA -0.402 53.648 54.000 0.084 0.000 1.006 119 D CB -0.288 40.535 40.800 0.040 0.000 1.073 119 D HN 0.519 nan 8.370 nan 0.000 0.513 120 V N 1.110 121.155 119.914 0.220 0.000 2.759 120 V HA -0.210 3.903 4.120 -0.012 0.000 0.256 120 V C 1.885 178.184 176.094 0.342 0.000 1.080 120 V CA 1.104 63.636 62.300 0.387 0.000 1.101 120 V CB -0.792 31.223 31.823 0.320 0.000 0.698 120 V HN 0.369 nan 8.190 nan 0.000 0.477 121 Q N 0.868 120.784 119.800 0.193 0.000 2.234 121 Q HA -0.129 4.203 4.340 -0.012 0.000 0.206 121 Q C 2.469 178.531 176.000 0.103 0.000 0.980 121 Q CA 1.748 57.637 55.803 0.143 0.000 0.869 121 Q CB -0.470 28.322 28.738 0.089 0.000 0.912 121 Q HN 0.805 nan 8.270 nan 0.000 0.436 122 A N 0.047 122.888 122.820 0.034 0.000 1.986 122 A HA -0.200 4.112 4.320 -0.012 0.000 0.220 122 A C 1.353 178.836 177.584 -0.168 0.000 1.171 122 A CA 1.216 53.180 52.037 -0.121 0.000 0.640 122 A CB -0.955 17.892 19.000 -0.256 0.000 0.811 122 A HN 0.559 nan 8.150 nan 0.000 0.451 123 W N -0.111 121.228 121.300 0.065 0.000 2.525 123 W HA 0.074 4.726 4.660 -0.014 0.000 0.259 123 W C 1.686 178.237 176.519 0.054 0.000 1.253 123 W CA 0.940 58.328 57.345 0.072 0.000 1.262 123 W CB -0.113 29.401 29.460 0.090 0.000 1.122 123 W HN 0.533 nan 8.180 nan 0.000 0.607 124 I N -2.852 117.845 120.570 0.212 0.000 4.154 124 I HA 0.331 4.494 4.170 -0.012 0.000 0.334 124 I C 0.729 176.891 176.117 0.074 0.000 1.371 124 I CA -0.527 60.856 61.300 0.138 0.000 1.110 124 I CB -0.227 37.852 38.000 0.132 0.000 1.085 124 I HN -0.355 nan 8.210 nan 0.000 0.398 125 R N 2.338 122.866 120.500 0.046 0.000 2.522 125 R HA 0.276 4.609 4.340 -0.012 0.000 0.284 125 R C 1.234 177.541 176.300 0.012 0.000 1.032 125 R CA 1.162 57.272 56.100 0.016 0.000 1.049 125 R CB 0.470 30.762 30.300 -0.013 0.000 0.956 125 R HN 0.601 nan 8.270 nan 0.000 0.422 126 G N 1.772 110.579 108.800 0.012 0.000 2.199 126 G HA2 -0.303 3.650 3.960 -0.012 0.000 0.254 126 G HA3 -0.303 3.650 3.960 -0.012 0.000 0.254 126 G C 0.186 175.095 174.900 0.015 0.000 0.982 126 G CA 0.005 45.111 45.100 0.009 0.000 0.632 126 G HN 0.641 nan 8.290 nan 0.000 0.529 127 c N 1.191 119.804 118.600 0.022 0.000 2.593 127 c HA 0.596 5.159 4.570 -0.012 0.000 0.409 127 c C 1.166 175.267 174.090 0.018 0.000 1.304 127 c CA -0.608 55.734 56.329 0.021 0.000 2.007 127 c CB 0.554 43.081 42.510 0.028 0.000 2.614 127 c HN 0.543 nan 8.230 nan 0.000 0.585 128 R N 3.167 123.675 120.500 0.014 0.000 2.220 128 R HA 0.479 4.811 4.340 -0.012 0.000 0.340 128 R C -0.459 175.847 176.300 0.011 0.000 1.076 128 R CA -0.230 55.877 56.100 0.011 0.000 0.920 128 R CB 0.088 30.393 30.300 0.008 0.000 1.062 128 R HN 0.727 nan 8.270 nan 0.000 0.469 129 L N 0.000 121.230 121.223 0.011 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 129 L CA 0.000 54.846 54.840 0.010 0.000 0.813 129 L CB 0.000 42.068 42.059 0.015 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502