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 1ril_1_A DATA FIRST_RESID 2 DATA SEQUENCE RKRVALFTDG ACLGNPGPGG WAALLRFHAH EKLLSGGEAC TTNNRMELKA DATA SEQUENCE AIEGLKALKE PCEVDLYTDS HYLKKAFTGW LEGWRKRGWR TAEGKPVKNR DATA SEQUENCE DLWEALLLAM APHRVRFHFV KGHTGHPENE RVDREARRQA QSQAKT 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.357 176.300 0.095 0.000 0.893 2 R CA 0.000 56.148 56.100 0.080 0.000 0.921 2 R CB 0.000 30.340 30.300 0.066 0.000 0.687 3 K N 0.474 120.939 120.400 0.108 0.000 1.138 3 K HA 0.006 4.325 4.320 -0.002 0.000 1.051 3 K C -1.326 175.385 176.600 0.185 0.000 0.564 3 K CA -0.087 56.294 56.287 0.156 0.000 0.768 3 K CB 0.172 32.779 32.500 0.177 0.000 3.491 3 K HN 0.618 nan 8.250 nan 0.000 0.113 4 R N 2.510 123.080 120.500 0.118 0.000 2.614 4 R HA -0.016 4.323 4.340 -0.002 0.000 0.335 4 R C 0.470 176.773 176.300 0.005 0.000 0.859 4 R CA 0.510 56.642 56.100 0.053 0.000 1.123 4 R CB -0.083 30.243 30.300 0.042 0.000 0.887 4 R HN 0.214 nan 8.270 nan 0.000 0.407 5 V N 2.017 121.877 119.914 -0.089 0.000 3.463 5 V HA 0.632 4.750 4.120 -0.002 0.000 0.302 5 V C 0.297 176.248 176.094 -0.239 0.000 1.097 5 V CA -0.606 61.531 62.300 -0.272 0.000 1.003 5 V CB 1.756 33.375 31.823 -0.340 0.000 1.229 5 V HN 0.792 nan 8.190 nan 0.000 0.444 6 A N 1.463 124.102 122.820 -0.302 0.000 2.768 6 A HA 0.515 4.833 4.320 -0.002 0.000 0.298 6 A C -1.015 176.411 177.584 -0.263 0.000 1.159 6 A CA -0.289 51.622 52.037 -0.209 0.000 0.783 6 A CB 0.357 19.347 19.000 -0.017 0.000 1.333 6 A HN 0.683 nan 8.150 nan 0.000 0.412 7 L N 2.940 123.959 121.223 -0.340 0.000 2.295 7 L HA 0.465 4.804 4.340 -0.002 0.000 0.288 7 L C -1.175 175.503 176.870 -0.320 0.000 1.079 7 L CA -0.091 54.595 54.840 -0.257 0.000 0.830 7 L CB 0.010 41.913 42.059 -0.259 0.000 1.200 7 L HN 0.644 nan 8.230 nan 0.000 0.438 8 F N 2.244 122.142 119.950 -0.087 0.000 2.422 8 F HA 0.472 4.997 4.527 -0.003 0.000 0.333 8 F C 0.627 176.412 175.800 -0.025 0.000 1.095 8 F CA -0.386 57.568 58.000 -0.077 0.000 1.038 8 F CB 2.034 40.930 39.000 -0.175 0.000 1.156 8 F HN 0.258 nan 8.300 nan 0.000 0.483 9 T N 1.621 116.268 114.554 0.155 0.000 2.903 9 T HA 0.482 4.831 4.350 -0.002 0.000 0.299 9 T C -1.720 173.063 174.700 0.138 0.000 1.093 9 T CA -0.708 61.468 62.100 0.127 0.000 1.002 9 T CB 2.123 71.036 68.868 0.074 0.000 1.127 9 T HN 0.459 nan 8.240 nan 0.000 0.488 10 D N -0.472 120.017 120.400 0.148 0.000 2.722 10 D HA 0.520 5.158 4.640 -0.002 0.000 0.231 10 D C -1.070 175.335 176.300 0.176 0.000 1.218 10 D CA -0.193 53.891 54.000 0.141 0.000 0.753 10 D CB 2.206 43.063 40.800 0.097 0.000 1.471 10 D HN 0.839 nan 8.370 nan 0.000 0.455 11 G N -0.216 108.682 108.800 0.164 0.000 2.682 11 G HA2 0.777 4.735 3.960 -0.002 0.000 0.300 11 G HA3 0.777 4.735 3.960 -0.002 0.000 0.300 11 G C -1.534 173.440 174.900 0.123 0.000 1.391 11 G CA -0.366 44.842 45.100 0.179 0.000 0.990 11 G HN 0.477 nan 8.290 nan 0.000 0.501 12 A N -0.216 122.663 122.820 0.099 0.000 2.454 12 A HA 0.869 5.187 4.320 -0.002 0.000 0.302 12 A C -0.898 176.716 177.584 0.050 0.000 1.079 12 A CA -0.669 51.406 52.037 0.062 0.000 0.731 12 A CB 1.743 20.767 19.000 0.040 0.000 1.299 12 A HN 1.762 nan 8.150 nan 0.000 0.413 13 C N 1.175 120.492 119.300 0.030 0.000 3.170 13 C HA 0.685 5.144 4.460 -0.002 0.000 0.319 13 C C -0.864 174.128 174.990 0.004 0.000 1.260 13 C CA -0.347 58.680 59.018 0.016 0.000 1.374 13 C CB 1.247 28.992 27.740 0.009 0.000 1.739 13 C HN 0.840 nan 8.230 nan 0.000 0.479 14 L N 3.683 124.906 121.223 -0.001 0.000 3.168 14 L HA 0.614 4.953 4.340 -0.002 0.000 0.277 14 L C 0.844 177.709 176.870 -0.008 0.000 1.245 14 L CA 0.905 55.742 54.840 -0.004 0.000 1.035 14 L CB 0.152 42.209 42.059 -0.003 0.000 1.399 14 L HN 1.020 nan 8.230 nan 0.000 0.580 15 G N -0.743 108.050 108.800 -0.012 0.000 2.561 15 G HA2 0.344 4.302 3.960 -0.002 0.000 0.310 15 G HA3 0.344 4.302 3.960 -0.002 0.000 0.310 15 G C -1.466 173.420 174.900 -0.023 0.000 1.292 15 G CA -0.446 44.644 45.100 -0.015 0.000 0.811 15 G HN -0.129 nan 8.290 nan 0.000 0.482 16 N N 1.143 119.828 118.700 -0.024 0.000 2.722 16 N HA 0.421 5.159 4.740 -0.002 0.000 0.242 16 N C -2.160 173.334 175.510 -0.027 0.000 1.398 16 N CA -0.886 52.145 53.050 -0.032 0.000 0.755 16 N CB 0.887 39.352 38.487 -0.036 0.000 1.268 16 N HN 0.556 nan 8.380 nan 0.000 0.522 17 P HA 0.758 nan 4.420 nan 0.000 0.277 17 P C 0.061 177.351 177.300 -0.018 0.000 1.271 17 P CA -0.367 62.718 63.100 -0.024 0.000 0.795 17 P CB 1.185 32.871 31.700 -0.023 0.000 1.101 18 G N -0.991 107.801 108.800 -0.014 0.000 2.606 18 G HA2 0.545 4.503 3.960 -0.002 0.000 0.300 18 G HA3 0.545 4.503 3.960 -0.002 0.000 0.300 18 G C -3.312 171.587 174.900 -0.003 0.000 1.360 18 G CA -0.921 44.174 45.100 -0.009 0.000 0.783 18 G HN 0.492 nan 8.290 nan 0.000 0.484 19 P HA 0.521 nan 4.420 nan 0.000 0.290 19 P C -0.108 177.196 177.300 0.007 0.000 1.276 19 P CA -0.101 63.000 63.100 0.002 0.000 0.808 19 P CB 1.957 33.655 31.700 -0.004 0.000 0.966 20 G N 1.056 109.867 108.800 0.019 0.000 2.694 20 G HA2 0.741 4.700 3.960 -0.002 0.000 0.290 20 G HA3 0.741 4.700 3.960 -0.002 0.000 0.290 20 G C -1.235 173.686 174.900 0.035 0.000 1.386 20 G CA -1.051 44.069 45.100 0.033 0.000 0.872 20 G HN 0.632 nan 8.290 nan 0.000 0.475 21 G N -1.006 107.813 108.800 0.032 0.000 2.690 21 G HA2 0.724 4.682 3.960 -0.002 0.000 0.291 21 G HA3 0.724 4.682 3.960 -0.002 0.000 0.291 21 G C -0.632 174.299 174.900 0.051 0.000 1.403 21 G CA -0.720 44.348 45.100 -0.054 0.000 0.864 21 G HN 0.851 nan 8.290 nan 0.000 0.480 22 W N -0.857 120.442 121.300 -0.001 0.000 3.583 22 W HA 0.877 5.535 4.660 -0.003 0.000 0.376 22 W C -0.277 176.244 176.519 0.003 0.000 1.282 22 W CA -0.953 56.395 57.345 0.005 0.000 0.959 22 W CB 1.064 30.527 29.460 0.005 0.000 1.968 22 W HN 1.447 nan 8.180 nan 0.000 0.640 23 A N 0.090 123.182 122.820 0.453 0.000 2.586 23 A HA 0.624 4.943 4.320 -0.002 0.000 0.298 23 A C -1.968 175.827 177.584 0.352 0.000 1.013 23 A CA -0.184 51.991 52.037 0.230 0.000 0.707 23 A CB 0.434 19.463 19.000 0.048 0.000 1.276 23 A HN 1.561 nan 8.150 nan 0.000 0.414 24 A N 0.944 123.938 122.820 0.290 0.000 2.398 24 A HA 0.805 5.123 4.320 -0.002 0.000 0.301 24 A C -1.356 176.300 177.584 0.120 0.000 1.041 24 A CA -0.308 51.847 52.037 0.196 0.000 0.711 24 A CB 1.299 20.409 19.000 0.183 0.000 1.240 24 A HN 1.931 nan 8.150 nan 0.000 0.420 25 L N 2.668 123.948 121.223 0.094 0.000 2.349 25 L HA 0.602 4.940 4.340 -0.002 0.000 0.278 25 L C -1.341 175.541 176.870 0.019 0.000 0.996 25 L CA -0.652 54.223 54.840 0.058 0.000 0.825 25 L CB 1.404 43.483 42.059 0.032 0.000 1.243 25 L HN 0.706 nan 8.230 nan 0.000 0.412 26 L N 5.653 126.837 121.223 -0.066 0.000 2.512 26 L HA 0.379 4.718 4.340 -0.002 0.000 0.247 26 L C 0.558 177.134 176.870 -0.490 0.000 1.204 26 L CA -0.134 54.525 54.840 -0.303 0.000 1.153 26 L CB 0.101 42.008 42.059 -0.252 0.000 1.415 26 L HN 0.518 nan 8.230 nan 0.000 0.406 27 R N 2.162 122.478 120.500 -0.306 0.000 2.637 27 R HA 0.046 4.384 4.340 -0.002 0.000 0.331 27 R C -0.504 175.517 176.300 -0.465 0.000 1.166 27 R CA 0.211 56.150 56.100 -0.268 0.000 0.993 27 R CB -0.239 30.026 30.300 -0.057 0.000 1.012 27 R HN 0.186 nan 8.270 nan 0.000 0.461 28 F N 2.042 121.764 119.950 -0.379 0.000 2.375 28 F HA 0.100 4.626 4.527 -0.000 0.000 0.313 28 F C 2.248 177.797 175.800 -0.419 0.000 1.176 28 F CA -0.418 57.210 58.000 -0.620 0.000 1.142 28 F CB 0.471 38.882 39.000 -0.981 0.000 1.275 28 F HN 0.470 nan 8.300 nan 0.000 0.544 29 H N 1.213 120.413 119.070 0.217 0.000 2.272 29 H HA -0.158 4.396 4.556 -0.003 0.000 0.289 29 H C 0.515 175.910 175.328 0.112 0.000 1.100 29 H CA 1.473 57.603 56.048 0.137 0.000 1.209 29 H CB -0.695 29.154 29.762 0.146 0.000 1.348 29 H HN 0.400 nan 8.280 nan 0.000 0.481 30 A N 0.782 123.752 122.820 0.250 0.000 3.005 30 A HA 0.507 4.825 4.320 -0.002 0.000 0.308 30 A C -1.108 176.666 177.584 0.317 0.000 1.173 30 A CA -0.008 52.150 52.037 0.201 0.000 0.796 30 A CB -0.134 18.967 19.000 0.168 0.000 1.325 30 A HN 0.858 nan 8.150 nan 0.000 0.467 31 H N -1.709 117.415 119.070 0.090 0.000 2.780 31 H HA 0.280 4.836 4.556 -0.001 0.000 0.257 31 H C -1.391 174.026 175.328 0.149 0.000 1.217 31 H CA -0.558 55.542 56.048 0.086 0.000 1.841 31 H CB -0.484 29.310 29.762 0.054 0.000 1.827 31 H HN 0.332 nan 8.280 nan 0.000 0.483 32 E N 1.671 121.913 120.200 0.070 0.000 2.232 32 E HA 0.522 4.870 4.350 -0.002 0.000 0.264 32 E C -0.789 175.899 176.600 0.147 0.000 0.973 32 E CA -1.366 55.055 56.400 0.035 0.000 0.849 32 E CB 1.887 31.586 29.700 -0.003 0.000 1.198 32 E HN 0.551 nan 8.360 nan 0.000 0.407 33 K N 2.095 122.569 120.400 0.123 0.000 2.656 33 K HA 0.328 4.646 4.320 -0.002 0.000 0.253 33 K C -2.064 174.591 176.600 0.093 0.000 1.002 33 K CA -0.504 55.878 56.287 0.157 0.000 0.880 33 K CB 0.845 33.512 32.500 0.279 0.000 1.232 33 K HN 0.471 nan 8.250 nan 0.000 0.456 34 L N 5.027 126.288 121.223 0.063 0.000 2.325 34 L HA 0.541 4.879 4.340 -0.002 0.000 0.281 34 L C -1.930 174.965 176.870 0.042 0.000 1.004 34 L CA -0.622 54.246 54.840 0.046 0.000 0.823 34 L CB 1.147 43.213 42.059 0.012 0.000 1.236 34 L HN 0.583 nan 8.230 nan 0.000 0.415 35 L N 4.812 126.084 121.223 0.081 0.000 2.295 35 L HA 0.731 5.070 4.340 -0.002 0.000 0.285 35 L C -0.223 176.607 176.870 -0.067 0.000 1.035 35 L CA 0.101 54.993 54.840 0.087 0.000 0.806 35 L CB 1.889 44.102 42.059 0.257 0.000 1.214 35 L HN 0.783 nan 8.230 nan 0.000 0.426 36 S N 0.718 116.185 115.700 -0.387 0.000 2.546 36 S HA 0.951 5.419 4.470 -0.002 0.000 0.272 36 S C -0.454 173.539 174.600 -1.013 0.000 1.140 36 S CA -0.639 57.073 58.200 -0.813 0.000 0.920 36 S CB 1.798 64.744 63.200 -0.423 0.000 1.083 36 S HN 0.832 nan 8.310 nan 0.000 0.476 37 G N -0.151 107.625 108.800 -1.707 0.000 2.725 37 G HA2 0.890 4.848 3.960 -0.002 0.000 0.288 37 G HA3 0.890 4.848 3.960 -0.002 0.000 0.288 37 G C -0.648 173.749 174.900 -0.838 0.000 1.399 37 G CA -0.663 43.862 45.100 -0.957 0.000 0.859 37 G HN 1.285 nan 8.290 nan 0.000 0.479 38 G N -0.789 107.853 108.800 -0.265 0.000 2.768 38 G HA2 0.558 4.516 3.960 -0.002 0.000 0.297 38 G HA3 0.558 4.516 3.960 -0.002 0.000 0.297 38 G C -1.475 173.444 174.900 0.032 0.000 1.430 38 G CA -0.448 44.600 45.100 -0.087 0.000 1.030 38 G HN 0.591 nan 8.290 nan 0.000 0.553 39 E N 0.564 120.809 120.200 0.076 0.000 2.232 39 E HA 0.664 5.012 4.350 -0.002 0.000 0.264 39 E C 1.139 177.757 176.600 0.031 0.000 0.973 39 E CA -0.306 56.132 56.400 0.064 0.000 0.849 39 E CB 2.033 31.782 29.700 0.081 0.000 1.198 39 E HN 0.480 nan 8.360 nan 0.000 0.407 40 A N 1.117 123.948 122.820 0.019 0.000 1.874 40 A HA 0.051 4.369 4.320 -0.002 0.000 0.214 40 A C 0.473 178.060 177.584 0.005 0.000 1.189 40 A CA 0.528 52.570 52.037 0.007 0.000 0.615 40 A CB 0.195 19.198 19.000 0.004 0.000 0.830 40 A HN 0.519 nan 8.150 nan 0.000 0.443 41 C N 0.315 119.618 119.300 0.005 0.000 2.381 41 C HA 0.729 5.187 4.460 -0.002 0.000 0.328 41 C C -0.012 174.978 174.990 -0.000 0.000 1.190 41 C CA 0.213 59.230 59.018 -0.001 0.000 1.369 41 C CB 0.378 28.115 27.740 -0.005 0.000 2.029 41 C HN 0.760 nan 8.230 nan 0.000 0.448 42 T N 0.042 114.594 114.554 -0.004 0.000 2.661 42 T HA 0.657 5.005 4.350 -0.002 0.000 0.303 42 T C -0.745 173.943 174.700 -0.020 0.000 1.658 42 T CA -0.543 61.552 62.100 -0.009 0.000 0.974 42 T CB 1.123 69.996 68.868 0.009 0.000 1.857 42 T HN 0.673 nan 8.240 nan 0.000 0.475 43 T N -1.359 113.176 114.554 -0.032 0.000 2.886 43 T HA 0.513 4.861 4.350 -0.002 0.000 0.292 43 T C 0.721 175.388 174.700 -0.054 0.000 1.012 43 T CA -0.565 61.502 62.100 -0.054 0.000 0.982 43 T CB 1.634 70.445 68.868 -0.095 0.000 1.018 43 T HN 0.608 nan 8.240 nan 0.000 0.451 44 N N 2.700 121.372 118.700 -0.048 0.000 2.217 44 N HA -0.315 4.423 4.740 -0.002 0.000 0.195 44 N C 1.492 176.978 175.510 -0.041 0.000 0.950 44 N CA 2.742 55.773 53.050 -0.030 0.000 0.910 44 N CB -0.624 37.830 38.487 -0.055 0.000 1.073 44 N HN 0.804 nan 8.380 nan 0.000 0.663 45 N N -0.044 118.564 118.700 -0.153 0.000 2.069 45 N HA -0.118 4.620 4.740 -0.002 0.000 0.191 45 N C 1.442 176.885 175.510 -0.113 0.000 1.031 45 N CA 1.345 54.240 53.050 -0.259 0.000 0.852 45 N CB -0.143 37.773 38.487 -0.952 0.000 1.018 45 N HN 0.386 nan 8.380 nan 0.000 0.423 46 R N -0.193 120.234 120.500 -0.123 0.000 2.092 46 R HA 0.102 4.440 4.340 -0.002 0.000 0.231 46 R C 1.467 177.730 176.300 -0.061 0.000 1.119 46 R CA 0.941 56.987 56.100 -0.089 0.000 0.970 46 R CB -0.260 29.991 30.300 -0.081 0.000 0.864 46 R HN 0.218 nan 8.270 nan 0.000 0.440 47 M N 0.944 120.544 119.600 0.000 0.000 2.419 47 M HA -0.037 4.442 4.480 -0.002 0.000 0.264 47 M C 1.442 177.793 176.300 0.086 0.000 1.082 47 M CA 1.430 56.781 55.300 0.084 0.000 1.119 47 M CB -0.306 32.381 32.600 0.146 0.000 1.398 47 M HN 0.180 nan 8.290 nan 0.000 0.453 48 E N -0.474 119.770 120.200 0.072 0.000 2.190 48 E HA -0.092 4.256 4.350 -0.002 0.000 0.191 48 E C 1.829 178.469 176.600 0.066 0.000 0.978 48 E CA 0.432 56.904 56.400 0.120 0.000 0.839 48 E CB 0.096 29.909 29.700 0.187 0.000 0.787 48 E HN 0.195 nan 8.360 nan 0.000 0.473 49 L N 1.449 122.676 121.223 0.008 0.000 2.068 49 L HA -0.046 4.292 4.340 -0.002 0.000 0.204 49 L C 2.026 178.759 176.870 -0.229 0.000 1.076 49 L CA 1.670 56.450 54.840 -0.100 0.000 0.753 49 L CB -0.098 41.871 42.059 -0.150 0.000 0.910 49 L HN -0.155 nan 8.230 nan 0.000 0.439 50 K N -0.366 119.850 120.400 -0.307 0.000 2.211 50 K HA -0.146 4.172 4.320 -0.002 0.000 0.204 50 K C 1.848 177.971 176.600 -0.795 0.000 1.047 50 K CA 1.147 57.110 56.287 -0.540 0.000 0.935 50 K CB -0.090 32.054 32.500 -0.593 0.000 0.728 50 K HN 0.491 nan 8.250 nan 0.000 0.452 51 A N 0.855 123.373 122.820 -0.503 0.000 1.872 51 A HA -0.045 4.274 4.320 -0.002 0.000 0.214 51 A C 2.327 179.792 177.584 -0.197 0.000 1.187 51 A CA 1.685 53.544 52.037 -0.296 0.000 0.614 51 A CB -0.552 18.492 19.000 0.074 0.000 0.826 51 A HN 0.330 nan 8.150 nan 0.000 0.442 52 A N 0.072 122.812 122.820 -0.134 0.000 1.933 52 A HA -0.070 4.248 4.320 -0.002 0.000 0.218 52 A C 2.123 179.622 177.584 -0.141 0.000 1.175 52 A CA 1.785 53.759 52.037 -0.104 0.000 0.628 52 A CB -0.654 18.331 19.000 -0.025 0.000 0.814 52 A HN 0.998 nan 8.150 nan 0.000 0.444 53 I N -0.850 119.608 120.570 -0.185 0.000 2.233 53 I HA -0.139 4.030 4.170 -0.002 0.000 0.243 53 I C 1.837 177.853 176.117 -0.168 0.000 1.093 53 I CA 2.101 63.304 61.300 -0.162 0.000 1.380 53 I CB -0.407 37.490 38.000 -0.172 0.000 1.067 53 I HN 0.213 nan 8.210 nan 0.000 0.413 54 E N 1.298 121.333 120.200 -0.276 0.000 2.110 54 E HA -0.113 4.235 4.350 -0.002 0.000 0.193 54 E C 2.215 178.778 176.600 -0.062 0.000 0.988 54 E CA 1.183 57.467 56.400 -0.193 0.000 0.804 54 E CB -0.921 28.586 29.700 -0.321 0.000 0.745 54 E HN 0.693 nan 8.360 nan 0.000 0.458 55 G N 2.220 110.976 108.800 -0.072 0.000 2.639 55 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.216 55 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.216 55 G C 1.518 176.375 174.900 -0.072 0.000 1.267 55 G CA 0.850 45.925 45.100 -0.042 0.000 0.801 55 G HN 0.123 nan 8.290 nan 0.000 0.592 56 L N 1.004 122.163 121.223 -0.106 0.000 1.978 56 L HA -0.151 4.187 4.340 -0.002 0.000 0.218 56 L C 2.806 179.667 176.870 -0.016 0.000 1.075 56 L CA 1.937 56.715 54.840 -0.103 0.000 0.767 56 L CB -1.280 40.749 42.059 -0.050 0.000 0.890 56 L HN 0.292 nan 8.230 nan 0.000 0.434 57 K N -0.611 119.795 120.400 0.010 0.000 2.097 57 K HA -0.208 4.110 4.320 -0.002 0.000 0.214 57 K C 1.185 177.821 176.600 0.061 0.000 1.052 57 K CA 1.703 58.014 56.287 0.041 0.000 0.932 57 K CB -0.379 32.128 32.500 0.012 0.000 0.716 57 K HN 0.358 nan 8.250 nan 0.000 0.455 58 A N 1.459 124.308 122.820 0.049 0.000 3.074 58 A HA 0.264 4.582 4.320 -0.002 0.000 0.251 58 A C -0.341 177.298 177.584 0.092 0.000 1.695 58 A CA 0.073 52.156 52.037 0.077 0.000 1.343 58 A CB -0.636 18.419 19.000 0.092 0.000 1.078 58 A HN 0.214 nan 8.150 nan 0.000 0.644 59 L N 0.564 121.841 121.223 0.090 0.000 2.628 59 L HA 0.253 4.592 4.340 -0.002 0.000 0.258 59 L C 0.282 177.265 176.870 0.188 0.000 1.027 59 L CA -0.580 54.324 54.840 0.106 0.000 0.910 59 L CB 1.342 43.372 42.059 -0.048 0.000 1.157 59 L HN 0.081 nan 8.230 nan 0.000 0.452 60 K N 0.949 121.439 120.400 0.150 0.000 2.525 60 K HA 0.025 4.343 4.320 -0.002 0.000 0.192 60 K C 0.565 177.255 176.600 0.150 0.000 1.029 60 K CA 0.314 56.683 56.287 0.137 0.000 1.029 60 K CB 0.247 32.798 32.500 0.086 0.000 0.814 60 K HN 0.519 nan 8.250 nan 0.000 0.503 61 E N 1.863 122.178 120.200 0.190 0.000 2.255 61 E HA 0.215 4.563 4.350 -0.002 0.000 0.245 61 E C -2.803 173.949 176.600 0.254 0.000 0.909 61 E CA -2.531 53.977 56.400 0.180 0.000 0.747 61 E CB 1.257 31.043 29.700 0.142 0.000 1.215 61 E HN -0.207 nan 8.360 nan 0.000 0.424 62 P HA -0.080 nan 4.420 nan 0.000 0.247 62 P C -0.456 176.976 177.300 0.219 0.000 1.141 62 P CA 0.427 63.687 63.100 0.267 0.000 0.858 62 P CB -0.233 31.509 31.700 0.070 0.000 0.804 63 C N 1.472 120.929 119.300 0.263 0.000 2.913 63 C HA 0.596 5.055 4.460 -0.002 0.000 0.322 63 C C 0.264 175.317 174.990 0.105 0.000 1.292 63 C CA -1.342 57.764 59.018 0.146 0.000 1.649 63 C CB 1.229 29.046 27.740 0.128 0.000 2.139 63 C HN 0.480 nan 8.230 nan 0.000 0.475 64 E N 0.831 121.070 120.200 0.065 0.000 2.290 64 E HA 0.486 4.834 4.350 -0.002 0.000 0.277 64 E C -1.014 175.576 176.600 -0.017 0.000 1.035 64 E CA -0.125 56.293 56.400 0.031 0.000 0.873 64 E CB 0.780 30.496 29.700 0.026 0.000 1.029 64 E HN 0.573 nan 8.360 nan 0.000 0.419 65 V N 4.071 123.951 119.914 -0.057 0.000 2.581 65 V HA 0.263 4.382 4.120 -0.002 0.000 0.303 65 V C -0.699 175.295 176.094 -0.167 0.000 1.041 65 V CA -0.827 61.387 62.300 -0.145 0.000 0.907 65 V CB 1.932 33.634 31.823 -0.202 0.000 0.994 65 V HN 0.741 nan 8.190 nan 0.000 0.442 66 D N 3.097 123.378 120.400 -0.197 0.000 2.381 66 D HA 0.596 5.234 4.640 -0.002 0.000 0.235 66 D C -0.660 175.392 176.300 -0.414 0.000 1.068 66 D CA -0.136 53.716 54.000 -0.247 0.000 0.832 66 D CB 1.800 42.486 40.800 -0.190 0.000 1.101 66 D HN 0.421 nan 8.370 nan 0.000 0.515 67 L N 3.095 123.985 121.223 -0.555 0.000 2.334 67 L HA 0.630 4.969 4.340 -0.002 0.000 0.270 67 L C -1.404 175.127 176.870 -0.564 0.000 1.018 67 L CA -0.687 53.814 54.840 -0.564 0.000 0.811 67 L CB 1.062 42.629 42.059 -0.820 0.000 1.271 67 L HN 0.463 nan 8.230 nan 0.000 0.443 68 Y N 1.160 121.200 120.300 -0.432 0.000 2.433 68 Y HA 0.517 5.066 4.550 -0.003 0.000 0.337 68 Y C -0.274 175.565 175.900 -0.102 0.000 1.026 68 Y CA -0.764 57.168 58.100 -0.281 0.000 1.037 68 Y CB 2.495 40.722 38.460 -0.388 0.000 1.245 68 Y HN 0.401 nan 8.280 nan 0.000 0.443 69 T N 1.306 115.947 114.554 0.146 0.000 3.012 69 T HA 0.116 4.465 4.350 -0.002 0.000 0.330 69 T C -0.407 174.435 174.700 0.236 0.000 1.321 69 T CA -0.682 61.535 62.100 0.194 0.000 1.067 69 T CB 0.935 69.932 68.868 0.215 0.000 1.235 69 T HN 0.820 nan 8.240 nan 0.000 0.479 70 D N 1.843 122.359 120.400 0.193 0.000 2.340 70 D HA 0.068 4.706 4.640 -0.002 0.000 0.220 70 D C 0.735 177.085 176.300 0.083 0.000 1.039 70 D CA -0.078 53.997 54.000 0.124 0.000 0.866 70 D CB 0.107 40.963 40.800 0.093 0.000 0.913 70 D HN 0.279 nan 8.370 nan 0.000 0.523 71 S N 0.263 116.105 115.700 0.237 0.000 2.571 71 S HA -0.029 4.439 4.470 -0.002 0.000 0.297 71 S C 0.716 175.488 174.600 0.287 0.000 1.234 71 S CA -0.316 58.084 58.200 0.333 0.000 1.120 71 S CB -0.061 63.378 63.200 0.400 0.000 0.923 71 S HN 0.225 nan 8.310 nan 0.000 0.504 72 H N 3.963 123.165 119.070 0.219 0.000 2.267 72 H HA -0.114 4.441 4.556 -0.003 0.000 0.297 72 H C 1.544 176.995 175.328 0.205 0.000 1.080 72 H CA 2.509 58.660 56.048 0.171 0.000 1.278 72 H CB -0.660 29.188 29.762 0.143 0.000 1.365 72 H HN 0.837 nan 8.280 nan 0.000 0.489 73 Y N 0.700 121.166 120.300 0.277 0.000 2.145 73 Y HA -0.182 4.367 4.550 -0.003 0.000 0.286 73 Y C 2.201 178.291 175.900 0.317 0.000 1.145 73 Y CA 1.073 59.314 58.100 0.236 0.000 1.148 73 Y CB -0.523 38.074 38.460 0.228 0.000 0.981 73 Y HN 0.076 nan 8.280 nan 0.000 0.507 74 L N 0.696 122.155 121.223 0.393 0.000 2.056 74 L HA -0.185 4.153 4.340 -0.002 0.000 0.207 74 L C 2.606 179.681 176.870 0.342 0.000 1.078 74 L CA 1.950 57.071 54.840 0.468 0.000 0.749 74 L CB -0.781 41.632 42.059 0.588 0.000 0.901 74 L HN 0.145 nan 8.230 nan 0.000 0.433 75 K N -0.112 120.317 120.400 0.047 0.000 2.097 75 K HA -0.240 4.078 4.320 -0.002 0.000 0.206 75 K C 2.186 178.542 176.600 -0.407 0.000 1.049 75 K CA 1.360 57.177 56.287 -0.782 0.000 0.933 75 K CB 0.002 32.115 32.500 -0.645 0.000 0.717 75 K HN 0.187 nan 8.250 nan 0.000 0.442 76 K N 0.492 120.816 120.400 -0.127 0.000 1.968 76 K HA -0.183 4.135 4.320 -0.002 0.000 0.222 76 K C 1.995 178.549 176.600 -0.077 0.000 1.043 76 K CA 1.635 57.878 56.287 -0.073 0.000 0.991 76 K CB -0.496 31.974 32.500 -0.050 0.000 0.744 76 K HN 0.170 nan 8.250 nan 0.000 0.445 77 A N 0.176 122.923 122.820 -0.122 0.000 2.023 77 A HA -0.217 4.101 4.320 -0.002 0.000 0.223 77 A C 1.989 179.372 177.584 -0.335 0.000 1.180 77 A CA 2.020 53.900 52.037 -0.262 0.000 0.659 77 A CB -0.799 18.017 19.000 -0.307 0.000 0.817 77 A HN 0.510 nan 8.150 nan 0.000 0.466 78 F N -0.893 118.960 119.950 -0.161 0.000 2.582 78 F HA 0.061 4.586 4.527 -0.002 0.000 0.290 78 F C 2.176 177.879 175.800 -0.163 0.000 1.115 78 F CA 1.254 59.166 58.000 -0.148 0.000 1.445 78 F CB 0.253 39.185 39.000 -0.115 0.000 1.126 78 F HN 0.233 nan 8.300 nan 0.000 0.574 79 T N -2.399 112.128 114.554 -0.046 0.000 3.332 79 T HA 0.293 4.642 4.350 -0.002 0.000 0.246 79 T C 1.373 176.025 174.700 -0.080 0.000 0.943 79 T CA 0.336 62.388 62.100 -0.081 0.000 0.922 79 T CB -0.225 68.533 68.868 -0.183 0.000 1.086 79 T HN 0.213 nan 8.240 nan 0.000 0.590 80 G N -0.826 107.818 108.800 -0.260 0.000 3.044 80 G HA2 0.123 4.081 3.960 -0.002 0.000 0.223 80 G HA3 0.123 4.081 3.960 -0.002 0.000 0.223 80 G C 1.063 175.627 174.900 -0.560 0.000 1.123 80 G CA -0.411 44.459 45.100 -0.384 0.000 0.765 80 G HN 0.380 nan 8.290 nan 0.000 0.546 81 W N 1.005 121.942 121.300 -0.605 0.000 2.289 81 W HA -0.124 4.534 4.660 -0.003 0.000 0.328 81 W C 2.310 177.901 176.519 -1.547 0.000 1.241 81 W CA 1.189 57.907 57.345 -1.044 0.000 1.221 81 W CB -0.961 27.907 29.460 -0.986 0.000 1.175 81 W HN 0.151 nan 8.180 nan 0.000 0.457 82 L N 1.269 121.772 121.223 -1.199 0.000 2.043 82 L HA -0.239 4.099 4.340 -0.002 0.000 0.212 82 L C 2.021 178.539 176.870 -0.587 0.000 1.075 82 L CA 2.424 56.700 54.840 -0.939 0.000 0.752 82 L CB -1.274 40.283 42.059 -0.837 0.000 0.891 82 L HN -0.014 nan 8.230 nan 0.000 0.432 83 E N 0.079 119.992 120.200 -0.478 0.000 2.219 83 E HA -0.156 4.192 4.350 -0.002 0.000 0.198 83 E C 2.055 178.429 176.600 -0.376 0.000 0.998 83 E CA 1.376 57.575 56.400 -0.335 0.000 0.818 83 E CB -0.541 29.008 29.700 -0.252 0.000 0.741 83 E HN 0.653 nan 8.360 nan 0.000 0.477 84 G N -0.652 107.851 108.800 -0.495 0.000 2.408 84 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.215 84 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.215 84 G C 1.036 175.728 174.900 -0.345 0.000 1.156 84 G CA 0.490 45.334 45.100 -0.427 0.000 0.793 84 G HN 0.197 nan 8.290 nan 0.000 0.535 85 W N 1.185 122.227 121.300 -0.431 0.000 2.379 85 W HA 0.082 4.741 4.660 -0.003 0.000 0.307 85 W C 2.658 178.514 176.519 -1.106 0.000 1.200 85 W CA 0.479 57.462 57.345 -0.604 0.000 1.297 85 W CB -0.973 28.189 29.460 -0.496 0.000 1.140 85 W HN 0.205 nan 8.180 nan 0.000 0.507 86 R N 0.503 120.448 120.500 -0.926 0.000 2.136 86 R HA -0.258 4.080 4.340 -0.002 0.000 0.242 86 R C 2.107 178.076 176.300 -0.551 0.000 1.131 86 R CA 2.431 58.005 56.100 -0.876 0.000 0.937 86 R CB -0.645 29.428 30.300 -0.379 0.000 0.863 86 R HN -0.077 nan 8.270 nan 0.000 0.435 87 K N 0.194 120.380 120.400 -0.358 0.000 2.063 87 K HA -0.128 4.191 4.320 -0.002 0.000 0.208 87 K C 1.705 178.193 176.600 -0.187 0.000 1.048 87 K CA 1.535 57.688 56.287 -0.223 0.000 0.928 87 K CB -0.016 32.370 32.500 -0.191 0.000 0.713 87 K HN 0.104 nan 8.250 nan 0.000 0.442 88 R N -0.835 119.540 120.500 -0.208 0.000 2.391 88 R HA 0.179 4.517 4.340 -0.002 0.000 0.249 88 R C 0.263 176.505 176.300 -0.096 0.000 0.957 88 R CA 0.476 56.504 56.100 -0.119 0.000 1.093 88 R CB 0.441 30.702 30.300 -0.066 0.000 1.156 88 R HN 0.313 nan 8.270 nan 0.000 0.526 89 G N 0.825 109.525 108.800 -0.166 0.000 2.246 89 G HA2 -0.261 3.697 3.960 -0.002 0.000 0.273 89 G HA3 -0.261 3.697 3.960 -0.002 0.000 0.273 89 G C -0.473 174.493 174.900 0.111 0.000 1.055 89 G CA 0.048 45.150 45.100 0.003 0.000 0.851 89 G HN 0.551 nan 8.290 nan 0.000 0.500 90 W N -2.862 118.484 121.300 0.076 0.000 4.926 90 W HA -0.139 4.519 4.660 -0.002 0.000 0.401 90 W C 0.717 177.256 176.519 0.034 0.000 1.555 90 W CA 0.500 57.878 57.345 0.056 0.000 0.877 90 W CB -1.609 27.859 29.460 0.014 0.000 2.743 90 W HN 0.654 nan 8.180 nan 0.000 1.328 91 R N -0.152 120.416 120.500 0.115 0.000 2.686 91 R HA 0.622 4.960 4.340 -0.002 0.000 0.286 91 R C 0.540 176.952 176.300 0.186 0.000 0.969 91 R CA -0.714 55.460 56.100 0.123 0.000 0.898 91 R CB 1.295 31.642 30.300 0.077 0.000 1.183 91 R HN -0.120 nan 8.270 nan 0.000 0.456 92 T N 1.601 116.268 114.554 0.187 0.000 2.903 92 T HA 0.063 4.411 4.350 -0.002 0.000 0.314 92 T C 1.307 176.090 174.700 0.137 0.000 1.078 92 T CA 0.429 62.665 62.100 0.228 0.000 1.114 92 T CB 1.153 70.115 68.868 0.157 0.000 0.987 92 T HN 0.735 nan 8.240 nan 0.000 0.548 93 A N 1.275 124.164 122.820 0.116 0.000 1.968 93 A HA -0.052 4.267 4.320 -0.002 0.000 0.217 93 A C 2.175 179.785 177.584 0.043 0.000 1.169 93 A CA 1.434 53.496 52.037 0.042 0.000 0.638 93 A CB -0.583 18.414 19.000 -0.005 0.000 0.812 93 A HN 0.978 nan 8.150 nan 0.000 0.446 94 E N -0.482 119.757 120.200 0.065 0.000 2.209 94 E HA -0.031 4.318 4.350 -0.002 0.000 0.196 94 E C 1.167 177.794 176.600 0.044 0.000 0.993 94 E CA 1.180 57.612 56.400 0.052 0.000 0.819 94 E CB -0.301 29.436 29.700 0.062 0.000 0.745 94 E HN 0.789 nan 8.360 nan 0.000 0.477 95 G N 0.656 109.487 108.800 0.051 0.000 2.159 95 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.170 95 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.170 95 G C -0.202 174.726 174.900 0.046 0.000 1.007 95 G CA 0.074 45.200 45.100 0.043 0.000 0.672 95 G HN 0.121 nan 8.290 nan 0.000 0.507 96 K N 0.769 121.202 120.400 0.055 0.000 2.139 96 K HA 0.695 5.014 4.320 -0.002 0.000 0.243 96 K C -2.478 174.156 176.600 0.057 0.000 0.983 96 K CA -2.323 53.994 56.287 0.049 0.000 0.890 96 K CB 1.667 34.193 32.500 0.043 0.000 1.090 96 K HN 0.048 nan 8.250 nan 0.000 0.445 97 P HA 0.067 nan 4.420 nan 0.000 0.291 97 P C -0.358 176.952 177.300 0.018 0.000 1.378 97 P CA -0.703 62.430 63.100 0.055 0.000 0.853 97 P CB 0.676 32.408 31.700 0.054 0.000 1.002 98 V N 1.969 121.875 119.914 -0.014 0.000 2.877 98 V HA -0.103 4.016 4.120 -0.002 0.000 0.294 98 V C 0.487 176.502 176.094 -0.133 0.000 1.280 98 V CA 0.175 62.371 62.300 -0.173 0.000 1.372 98 V CB -0.530 30.987 31.823 -0.509 0.000 0.867 98 V HN 0.394 nan 8.190 nan 0.000 0.513 99 K N 4.571 124.892 120.400 -0.131 0.000 2.326 99 K HA 0.306 4.624 4.320 -0.002 0.000 0.275 99 K C 0.550 177.140 176.600 -0.017 0.000 1.018 99 K CA 0.693 56.944 56.287 -0.060 0.000 0.962 99 K CB 0.068 32.545 32.500 -0.038 0.000 0.953 99 K HN 1.053 nan 8.250 nan 0.000 0.475 100 N N 1.215 119.918 118.700 0.006 0.000 2.815 100 N HA -0.184 4.555 4.740 -0.002 0.000 0.248 100 N C 0.185 175.728 175.510 0.056 0.000 1.110 100 N CA 1.085 54.159 53.050 0.040 0.000 0.699 100 N CB -0.927 37.625 38.487 0.109 0.000 1.040 100 N HN 0.780 nan 8.380 nan 0.000 0.555 101 R N 0.137 120.613 120.500 -0.040 0.000 2.276 101 R HA -0.066 4.272 4.340 -0.002 0.000 0.203 101 R C 0.819 176.955 176.300 -0.273 0.000 1.017 101 R CA 1.492 57.489 56.100 -0.172 0.000 1.010 101 R CB -0.030 30.179 30.300 -0.150 0.000 0.900 101 R HN 0.336 nan 8.270 nan 0.000 0.469 102 D N 2.012 122.308 120.400 -0.173 0.000 2.103 102 D HA -0.173 4.466 4.640 -0.002 0.000 0.199 102 D C 2.197 178.372 176.300 -0.208 0.000 0.978 102 D CA 0.930 54.824 54.000 -0.178 0.000 0.829 102 D CB -0.493 40.235 40.800 -0.119 0.000 0.981 102 D HN 0.331 nan 8.370 nan 0.000 0.464 103 L N -1.283 119.812 121.223 -0.214 0.000 2.141 103 L HA -0.018 4.320 4.340 -0.002 0.000 0.209 103 L C 2.618 179.258 176.870 -0.384 0.000 1.094 103 L CA 0.842 55.507 54.840 -0.290 0.000 0.763 103 L CB -0.752 41.115 42.059 -0.320 0.000 0.908 103 L HN 0.002 nan 8.230 nan 0.000 0.437 104 W N 0.899 122.020 121.300 -0.297 0.000 2.358 104 W HA -0.156 4.503 4.660 -0.002 0.000 0.303 104 W C 2.695 178.960 176.519 -0.423 0.000 1.208 104 W CA 1.222 58.351 57.345 -0.359 0.000 1.274 104 W CB -0.052 29.124 29.460 -0.473 0.000 1.138 104 W HN 0.128 nan 8.180 nan 0.000 0.515 105 E N -0.062 119.855 120.200 -0.471 0.000 2.072 105 E HA -0.164 4.185 4.350 -0.002 0.000 0.190 105 E C 2.306 178.870 176.600 -0.060 0.000 0.982 105 E CA 1.012 57.258 56.400 -0.256 0.000 0.803 105 E CB -0.310 29.161 29.700 -0.381 0.000 0.755 105 E HN 0.157 nan 8.360 nan 0.000 0.453 106 A N 1.428 124.171 122.820 -0.127 0.000 1.870 106 A HA -0.287 4.032 4.320 -0.002 0.000 0.219 106 A C 2.166 179.733 177.584 -0.029 0.000 1.224 106 A CA 1.941 53.925 52.037 -0.089 0.000 0.650 106 A CB -1.126 17.791 19.000 -0.138 0.000 0.836 106 A HN 0.359 nan 8.150 nan 0.000 0.454 107 L N -0.419 120.777 121.223 -0.045 0.000 1.978 107 L HA -0.220 4.119 4.340 -0.002 0.000 0.218 107 L C 2.432 179.402 176.870 0.166 0.000 1.075 107 L CA 2.056 56.922 54.840 0.044 0.000 0.767 107 L CB -0.396 41.690 42.059 0.044 0.000 0.890 107 L HN 0.449 nan 8.230 nan 0.000 0.434 108 L N -1.288 120.077 121.223 0.236 0.000 2.021 108 L HA -0.294 4.044 4.340 -0.002 0.000 0.215 108 L C 2.662 179.643 176.870 0.185 0.000 1.074 108 L CA 1.713 56.721 54.840 0.279 0.000 0.760 108 L CB -1.031 41.242 42.059 0.356 0.000 0.889 108 L HN 0.373 nan 8.230 nan 0.000 0.433 109 L N -0.160 121.140 121.223 0.129 0.000 2.012 109 L HA -0.177 4.161 4.340 -0.002 0.000 0.210 109 L C 2.777 179.696 176.870 0.082 0.000 1.073 109 L CA 2.073 56.965 54.840 0.087 0.000 0.748 109 L CB -1.038 41.053 42.059 0.052 0.000 0.891 109 L HN 0.201 nan 8.230 nan 0.000 0.431 110 A N -0.675 122.199 122.820 0.089 0.000 1.865 110 A HA -0.266 4.053 4.320 -0.002 0.000 0.217 110 A C 2.252 179.934 177.584 0.165 0.000 1.191 110 A CA 2.217 54.318 52.037 0.107 0.000 0.623 110 A CB -0.556 18.487 19.000 0.072 0.000 0.826 110 A HN 0.457 nan 8.150 nan 0.000 0.444 111 M N -0.319 119.387 119.600 0.175 0.000 2.144 111 M HA -0.160 4.319 4.480 -0.002 0.000 0.260 111 M C 2.389 178.754 176.300 0.108 0.000 1.067 111 M CA 1.249 56.671 55.300 0.203 0.000 1.095 111 M CB -1.047 31.690 32.600 0.228 0.000 1.365 111 M HN 0.465 nan 8.290 nan 0.000 0.406 112 A N 1.644 124.494 122.820 0.051 0.000 1.879 112 A HA -0.246 4.073 4.320 -0.002 0.000 0.234 112 A C 0.074 177.575 177.584 -0.137 0.000 1.742 112 A CA 2.715 54.742 52.037 -0.017 0.000 0.775 112 A CB -2.547 16.451 19.000 -0.003 0.000 0.849 112 A HN 0.415 nan 8.150 nan 0.000 0.487 113 P HA -0.040 nan 4.420 nan 0.000 0.218 113 P C 0.344 177.348 177.300 -0.494 0.000 1.149 113 P CA 1.425 64.241 63.100 -0.473 0.000 0.817 113 P CB -0.140 31.182 31.700 -0.629 0.000 0.785 114 H N -1.550 117.538 119.070 0.031 0.000 2.630 114 H HA 0.434 4.988 4.556 -0.003 0.000 0.343 114 H C -0.023 175.315 175.328 0.017 0.000 1.232 114 H CA -0.912 55.147 56.048 0.019 0.000 1.294 114 H CB 1.256 31.018 29.762 0.001 0.000 1.746 114 H HN -0.183 nan 8.280 nan 0.000 0.593 115 R N 1.568 122.154 120.500 0.144 0.000 2.664 115 R HA 0.268 4.606 4.340 -0.002 0.000 0.281 115 R C -1.132 175.184 176.300 0.027 0.000 1.383 115 R CA -0.384 55.759 56.100 0.072 0.000 1.563 115 R CB 0.236 30.565 30.300 0.049 0.000 1.131 115 R HN 0.370 nan 8.270 nan 0.000 0.599 116 V N 5.389 125.308 119.914 0.009 0.000 2.432 116 V HA 0.355 4.473 4.120 -0.002 0.000 0.271 116 V C -0.675 175.363 176.094 -0.093 0.000 1.046 116 V CA -0.625 61.609 62.300 -0.109 0.000 0.945 116 V CB 0.717 32.418 31.823 -0.204 0.000 0.992 116 V HN 0.534 nan 8.190 nan 0.000 0.471 117 R N 6.661 127.071 120.500 -0.151 0.000 2.312 117 R HA 0.551 4.890 4.340 -0.002 0.000 0.311 117 R C -0.830 175.302 176.300 -0.280 0.000 1.004 117 R CA -0.867 55.138 56.100 -0.159 0.000 0.902 117 R CB 0.066 30.220 30.300 -0.244 0.000 1.073 117 R HN 0.522 nan 8.270 nan 0.000 0.457 118 F N 1.512 121.154 119.950 -0.514 0.000 2.368 118 F HA 0.401 4.927 4.527 -0.002 0.000 0.315 118 F C 0.943 176.207 175.800 -0.894 0.000 1.145 118 F CA -0.072 57.480 58.000 -0.746 0.000 1.095 118 F CB 0.889 39.217 39.000 -1.119 0.000 1.286 118 F HN 0.314 nan 8.300 nan 0.000 0.530 119 H N 1.594 120.211 119.070 -0.755 0.000 3.240 119 H HA 0.191 4.746 4.556 -0.002 0.000 0.326 119 H C -0.803 174.278 175.328 -0.411 0.000 1.015 119 H CA -0.291 55.415 56.048 -0.570 0.000 1.504 119 H CB 0.713 30.071 29.762 -0.673 0.000 1.754 119 H HN 0.518 nan 8.280 nan 0.000 0.505 120 F N 1.269 121.288 119.950 0.115 0.000 2.696 120 F HA 0.063 4.589 4.527 -0.002 0.000 0.296 120 F C 1.212 177.077 175.800 0.109 0.000 1.181 120 F CA -0.231 57.834 58.000 0.109 0.000 1.411 120 F CB 0.537 39.578 39.000 0.067 0.000 1.014 120 F HN 0.234 nan 8.300 nan 0.000 0.512 121 V N 2.322 122.388 119.914 0.254 0.000 2.475 121 V HA -0.130 3.988 4.120 -0.002 0.000 0.292 121 V C 0.700 176.898 176.094 0.174 0.000 1.003 121 V CA -0.017 62.406 62.300 0.206 0.000 1.120 121 V CB 0.120 32.065 31.823 0.203 0.000 0.937 121 V HN 0.079 nan 8.190 nan 0.000 0.476 122 K N 6.350 126.828 120.400 0.131 0.000 2.253 122 K HA 0.212 4.531 4.320 -0.002 0.000 0.273 122 K C 1.045 177.697 176.600 0.085 0.000 1.118 122 K CA 1.153 57.486 56.287 0.077 0.000 1.100 122 K CB -0.522 32.003 32.500 0.042 0.000 0.932 122 K HN 0.961 nan 8.250 nan 0.000 0.433 123 G N 3.723 112.577 108.800 0.089 0.000 2.690 123 G HA2 -0.404 3.554 3.960 -0.002 0.000 0.334 123 G HA3 -0.404 3.554 3.960 -0.002 0.000 0.334 123 G C 0.667 175.646 174.900 0.131 0.000 1.250 123 G CA 0.577 45.736 45.100 0.098 0.000 0.994 123 G HN 0.760 nan 8.290 nan 0.000 0.549 124 H N 2.462 121.546 119.070 0.024 0.000 2.611 124 H HA 0.229 4.784 4.556 -0.002 0.000 0.283 124 H C 2.462 177.773 175.328 -0.029 0.000 1.075 124 H CA 1.416 57.461 56.048 -0.006 0.000 1.184 124 H CB -0.723 29.033 29.762 -0.010 0.000 1.294 124 H HN 0.369 nan 8.280 nan 0.000 0.619 125 T N -1.595 113.046 114.554 0.144 0.000 3.035 125 T HA 0.027 4.376 4.350 -0.002 0.000 0.268 125 T C 1.308 175.989 174.700 -0.032 0.000 1.109 125 T CA 0.658 62.780 62.100 0.037 0.000 1.119 125 T CB -0.027 68.872 68.868 0.052 0.000 0.900 125 T HN 0.486 nan 8.240 nan 0.000 0.503 126 G N 0.195 109.013 108.800 0.031 0.000 2.588 126 G HA2 0.344 4.303 3.960 -0.002 0.000 0.278 126 G HA3 0.344 4.303 3.960 -0.002 0.000 0.278 126 G C -0.740 173.981 174.900 -0.298 0.000 1.307 126 G CA -0.687 44.286 45.100 -0.211 0.000 1.016 126 G HN 0.454 nan 8.290 nan 0.000 0.503 127 H N 0.701 119.824 119.070 0.089 0.000 2.690 127 H HA 0.170 4.725 4.556 -0.002 0.000 0.365 127 H C -1.073 174.239 175.328 -0.027 0.000 1.142 127 H CA -1.012 55.031 56.048 -0.009 0.000 1.417 127 H CB 0.962 30.634 29.762 -0.151 0.000 1.446 127 H HN 0.221 nan 8.280 nan 0.000 0.599 128 P HA -0.266 nan 4.420 nan 0.000 0.219 128 P C 0.514 177.718 177.300 -0.161 0.000 1.145 128 P CA 1.316 64.438 63.100 0.036 0.000 0.813 128 P CB 0.355 32.059 31.700 0.007 0.000 0.771 129 E N -0.007 119.987 120.200 -0.342 0.000 2.333 129 E HA -0.163 4.186 4.350 -0.002 0.000 0.198 129 E C 1.619 177.901 176.600 -0.529 0.000 1.007 129 E CA 0.643 56.682 56.400 -0.602 0.000 0.845 129 E CB -1.143 27.808 29.700 -1.250 0.000 0.766 129 E HN 0.546 nan 8.360 nan 0.000 0.507 130 N N 0.883 119.316 118.700 -0.444 0.000 2.106 130 N HA -0.156 4.582 4.740 -0.002 0.000 0.188 130 N C 1.714 177.000 175.510 -0.373 0.000 1.029 130 N CA 0.874 53.670 53.050 -0.423 0.000 0.848 130 N CB -0.021 38.011 38.487 -0.758 0.000 1.007 130 N HN 0.053 nan 8.380 nan 0.000 0.423 131 E N 1.143 121.126 120.200 -0.362 0.000 2.035 131 E HA -0.193 4.155 4.350 -0.002 0.000 0.204 131 E C 1.970 178.487 176.600 -0.139 0.000 1.025 131 E CA 1.406 57.693 56.400 -0.188 0.000 0.835 131 E CB -0.014 29.640 29.700 -0.078 0.000 0.764 131 E HN 0.184 nan 8.360 nan 0.000 0.457 132 R N -0.350 120.066 120.500 -0.139 0.000 2.133 132 R HA -0.212 4.127 4.340 -0.002 0.000 0.245 132 R C 2.407 178.658 176.300 -0.083 0.000 1.137 132 R CA 1.758 57.794 56.100 -0.106 0.000 0.947 132 R CB -0.954 29.277 30.300 -0.115 0.000 0.865 132 R HN 0.090 nan 8.270 nan 0.000 0.437 133 V N 1.110 120.974 119.914 -0.084 0.000 2.233 133 V HA -0.309 3.809 4.120 -0.002 0.000 0.247 133 V C 1.771 177.852 176.094 -0.022 0.000 1.050 133 V CA 2.275 64.558 62.300 -0.028 0.000 1.010 133 V CB -0.520 31.298 31.823 -0.009 0.000 0.637 133 V HN 0.366 nan 8.190 nan 0.000 0.444 134 D N -0.574 119.800 120.400 -0.042 0.000 2.177 134 D HA -0.260 4.379 4.640 -0.002 0.000 0.189 134 D C 2.388 178.675 176.300 -0.023 0.000 1.002 134 D CA 2.099 56.081 54.000 -0.032 0.000 0.845 134 D CB -0.272 40.486 40.800 -0.070 0.000 0.960 134 D HN 0.263 nan 8.370 nan 0.000 0.447 135 R N 0.051 120.529 120.500 -0.038 0.000 2.081 135 R HA -0.154 4.184 4.340 -0.002 0.000 0.235 135 R C 1.890 178.167 176.300 -0.037 0.000 1.131 135 R CA 1.472 57.553 56.100 -0.033 0.000 0.960 135 R CB -0.102 30.176 30.300 -0.037 0.000 0.856 135 R HN 0.034 nan 8.270 nan 0.000 0.436 136 E N 0.052 120.226 120.200 -0.045 0.000 2.358 136 E HA -0.003 4.345 4.350 -0.002 0.000 0.195 136 E C 1.319 177.876 176.600 -0.071 0.000 1.010 136 E CA 1.046 57.409 56.400 -0.062 0.000 0.856 136 E CB 0.145 29.805 29.700 -0.067 0.000 0.795 136 E HN 0.439 nan 8.360 nan 0.000 0.504 137 A N 0.456 123.254 122.820 -0.037 0.000 1.874 137 A HA -0.027 4.292 4.320 -0.002 0.000 0.214 137 A C 2.233 179.803 177.584 -0.023 0.000 1.189 137 A CA 1.178 53.204 52.037 -0.018 0.000 0.615 137 A CB -0.434 18.589 19.000 0.038 0.000 0.830 137 A HN 0.210 nan 8.150 nan 0.000 0.443 138 R N -0.473 120.019 120.500 -0.014 0.000 2.113 138 R HA -0.180 4.159 4.340 -0.002 0.000 0.231 138 R C 2.455 178.738 176.300 -0.029 0.000 1.129 138 R CA 1.831 57.924 56.100 -0.012 0.000 0.915 138 R CB -0.422 29.874 30.300 -0.008 0.000 0.837 138 R HN 0.474 nan 8.270 nan 0.000 0.430 139 R N 0.098 120.575 120.500 -0.038 0.000 2.159 139 R HA -0.307 4.031 4.340 -0.002 0.000 0.249 139 R C 2.372 178.634 176.300 -0.063 0.000 1.136 139 R CA 2.511 58.582 56.100 -0.048 0.000 0.951 139 R CB -0.358 29.909 30.300 -0.055 0.000 0.876 139 R HN 0.302 nan 8.270 nan 0.000 0.440 140 Q N -0.399 119.348 119.800 -0.088 0.000 2.030 140 Q HA -0.112 4.226 4.340 -0.002 0.000 0.204 140 Q C 1.942 177.893 176.000 -0.082 0.000 0.986 140 Q CA 2.388 58.119 55.803 -0.120 0.000 0.843 140 Q CB -0.464 28.152 28.738 -0.203 0.000 0.904 140 Q HN 0.461 nan 8.270 nan 0.000 0.420 141 A N 0.055 122.841 122.820 -0.057 0.000 1.917 141 A HA -0.287 4.032 4.320 -0.002 0.000 0.219 141 A C 1.990 179.558 177.584 -0.026 0.000 1.182 141 A CA 1.970 53.989 52.037 -0.029 0.000 0.633 141 A CB -0.695 18.299 19.000 -0.011 0.000 0.819 141 A HN 0.551 nan 8.150 nan 0.000 0.448 142 Q N -0.390 119.393 119.800 -0.028 0.000 2.436 142 Q HA 0.046 4.385 4.340 -0.002 0.000 0.209 142 Q C 0.114 176.098 176.000 -0.028 0.000 0.965 142 Q CA 0.807 56.596 55.803 -0.023 0.000 0.910 142 Q CB 0.126 28.852 28.738 -0.021 0.000 0.980 142 Q HN 0.500 nan 8.270 nan 0.000 0.491 143 S N 0.872 116.550 115.700 -0.037 0.000 2.143 143 S HA 0.235 4.703 4.470 -0.002 0.000 0.188 143 S C -0.501 174.077 174.600 -0.036 0.000 1.431 143 S CA -0.480 57.699 58.200 -0.036 0.000 1.253 143 S CB 0.242 63.416 63.200 -0.042 0.000 1.137 143 S HN 0.161 nan 8.310 nan 0.000 0.457 144 Q N 0.864 120.647 119.800 -0.027 0.000 3.375 144 Q HA 0.732 5.070 4.340 -0.002 0.000 0.295 144 Q C -0.508 175.483 176.000 -0.016 0.000 0.996 144 Q CA -0.978 54.811 55.803 -0.022 0.000 0.801 144 Q CB 0.700 29.426 28.738 -0.019 0.000 2.066 144 Q HN 0.389 nan 8.270 nan 0.000 0.424 145 A N 0.560 123.373 122.820 -0.012 0.000 2.317 145 A HA 0.555 4.873 4.320 -0.002 0.000 0.327 145 A C -0.766 176.813 177.584 -0.008 0.000 1.178 145 A CA -0.474 51.557 52.037 -0.009 0.000 0.817 145 A CB 0.491 19.486 19.000 -0.007 0.000 1.189 145 A HN 0.447 nan 8.150 nan 0.000 0.489 146 K N 2.019 122.415 120.400 -0.007 0.000 2.778 146 K HA 0.286 4.605 4.320 -0.002 0.000 0.238 146 K C 0.059 176.655 176.600 -0.006 0.000 1.233 146 K CA -0.045 56.238 56.287 -0.007 0.000 1.195 146 K CB 0.470 32.966 32.500 -0.007 0.000 1.743 146 K HN 0.825 nan 8.250 nan 0.000 0.418 147 T N 0.000 114.551 114.554 -0.005 0.000 3.816 147 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 147 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 147 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 147 T HN 0.000 nan 8.240 nan 0.000 0.658