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 2wz6_1_F DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDAVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.617 177.584 0.056 0.000 1.274 1 A CA 0.000 52.068 52.037 0.052 0.000 0.836 1 A CB 0.000 19.034 19.000 0.056 0.000 0.831 2 T N -0.315 114.279 114.554 0.067 0.000 2.907 2 T HA 0.863 5.223 4.350 0.018 0.000 0.292 2 T C -0.690 174.066 174.700 0.094 0.000 1.043 2 T CA -0.708 61.431 62.100 0.065 0.000 1.003 2 T CB 1.759 70.653 68.868 0.044 0.000 1.084 2 T HN 0.709 nan 8.240 nan 0.000 0.483 3 K N 0.576 121.027 120.400 0.085 0.000 2.426 3 K HA 0.835 5.166 4.320 0.018 0.000 0.251 3 K C -1.049 175.596 176.600 0.076 0.000 0.941 3 K CA -1.013 55.341 56.287 0.110 0.000 0.808 3 K CB 2.634 35.203 32.500 0.115 0.000 1.265 3 K HN 0.951 nan 8.250 nan 0.000 0.432 4 A N 1.079 123.963 122.820 0.107 0.000 2.566 4 A HA 0.863 5.193 4.320 0.018 0.000 0.292 4 A C -1.693 175.993 177.584 0.171 0.000 1.112 4 A CA -0.756 51.322 52.037 0.068 0.000 0.707 4 A CB 2.042 20.980 19.000 -0.102 0.000 1.302 4 A HN 0.411 nan 8.150 nan 0.000 0.409 5 V N -0.840 119.150 119.914 0.128 0.000 3.120 5 V HA 0.689 4.820 4.120 0.018 0.000 0.303 5 V C -1.572 174.593 176.094 0.118 0.000 1.238 5 V CA -0.255 62.116 62.300 0.117 0.000 1.008 5 V CB 1.817 33.650 31.823 0.016 0.000 1.064 5 V HN 1.760 nan 8.190 nan 0.000 0.434 6 C N 5.166 124.536 119.300 0.116 0.000 2.642 6 C HA 0.731 5.202 4.460 0.018 0.000 0.344 6 C C -0.853 174.158 174.990 0.034 0.000 1.110 6 C CA -0.361 58.709 59.018 0.087 0.000 1.298 6 C CB 0.902 28.747 27.740 0.175 0.000 1.827 6 C HN 0.826 nan 8.230 nan 0.000 0.467 7 V N 7.521 127.444 119.914 0.014 0.000 2.368 7 V HA 0.323 4.453 4.120 0.018 0.000 0.266 7 V C 0.161 176.257 176.094 0.003 0.000 1.045 7 V CA -0.104 62.197 62.300 0.001 0.000 0.899 7 V CB 1.032 32.852 31.823 -0.006 0.000 1.006 7 V HN 0.720 nan 8.190 nan 0.000 0.470 8 L N 6.486 127.711 121.223 0.005 0.000 2.281 8 L HA 0.529 4.880 4.340 0.018 0.000 0.285 8 L C 0.213 177.075 176.870 -0.013 0.000 1.074 8 L CA 0.028 54.869 54.840 0.002 0.000 0.817 8 L CB 0.581 42.652 42.059 0.019 0.000 1.168 8 L HN 0.584 nan 8.230 nan 0.000 0.434 9 K N 1.792 122.180 120.400 -0.019 0.000 2.512 9 K HA 0.816 5.146 4.320 0.018 0.000 0.263 9 K C -0.331 176.252 176.600 -0.029 0.000 0.966 9 K CA -0.737 55.536 56.287 -0.023 0.000 0.851 9 K CB 2.722 35.211 32.500 -0.019 0.000 1.395 9 K HN 0.679 nan 8.250 nan 0.000 0.440 10 G N -0.143 108.640 108.800 -0.028 0.000 2.846 10 G HA2 0.142 4.113 3.960 0.018 0.000 0.299 10 G HA3 0.142 4.113 3.960 0.018 0.000 0.299 10 G C -0.750 174.137 174.900 -0.023 0.000 1.242 10 G CA -0.369 44.713 45.100 -0.030 0.000 0.800 10 G HN 0.507 nan 8.290 nan 0.000 0.538 11 D N -0.206 120.182 120.400 -0.020 0.000 2.348 11 D HA 0.204 4.854 4.640 0.018 0.000 0.211 11 D C 1.313 177.605 176.300 -0.012 0.000 0.998 11 D CA 0.954 54.946 54.000 -0.014 0.000 0.873 11 D CB 0.982 41.776 40.800 -0.011 0.000 0.925 11 D HN 0.429 nan 8.370 nan 0.000 0.524 12 G N 0.943 109.734 108.800 -0.015 0.000 3.211 12 G HA2 0.305 4.275 3.960 0.018 0.000 0.167 12 G HA3 0.305 4.275 3.960 0.018 0.000 0.167 12 G C -1.642 173.248 174.900 -0.018 0.000 1.212 12 G CA -0.473 44.619 45.100 -0.013 0.000 0.928 12 G HN -0.121 nan 8.290 nan 0.000 0.607 13 P HA 0.116 nan 4.420 nan 0.000 0.236 13 P C 0.223 177.503 177.300 -0.033 0.000 1.177 13 P CA 0.217 63.303 63.100 -0.023 0.000 0.773 13 P CB 0.197 31.885 31.700 -0.020 0.000 0.878 14 V N 2.857 122.746 119.914 -0.042 0.000 2.455 14 V HA 0.169 4.300 4.120 0.018 0.000 0.273 14 V C 0.457 176.524 176.094 -0.045 0.000 1.045 14 V CA 0.044 62.310 62.300 -0.057 0.000 0.976 14 V CB 0.294 32.071 31.823 -0.077 0.000 0.993 14 V HN 0.290 nan 8.190 nan 0.000 0.475 15 Q N 4.036 123.809 119.800 -0.044 0.000 2.377 15 Q HA 0.842 5.192 4.340 0.018 0.000 0.279 15 Q C -0.584 175.395 176.000 -0.034 0.000 1.049 15 Q CA -0.860 54.923 55.803 -0.033 0.000 0.825 15 Q CB 2.774 31.497 28.738 -0.026 0.000 1.401 15 Q HN 0.735 nan 8.270 nan 0.000 0.404 16 G N 1.180 109.965 108.800 -0.026 0.000 2.608 16 G HA2 0.642 4.613 3.960 0.018 0.000 0.291 16 G HA3 0.642 4.613 3.960 0.018 0.000 0.291 16 G C -1.614 173.271 174.900 -0.025 0.000 1.425 16 G CA -0.871 44.212 45.100 -0.028 0.000 0.787 16 G HN 0.578 nan 8.290 nan 0.000 0.484 17 I N 0.864 121.409 120.570 -0.042 0.000 2.499 17 I HA 0.412 4.592 4.170 0.018 0.000 0.288 17 I C -1.037 175.009 176.117 -0.118 0.000 1.048 17 I CA -0.781 60.482 61.300 -0.062 0.000 1.062 17 I CB 2.048 40.012 38.000 -0.060 0.000 1.238 17 I HN 0.122 nan 8.210 nan 0.000 0.426 18 I N 5.446 125.930 120.570 -0.144 0.000 2.466 18 I HA 0.390 4.571 4.170 0.018 0.000 0.289 18 I C -0.474 175.368 176.117 -0.458 0.000 1.026 18 I CA -0.628 60.493 61.300 -0.297 0.000 1.078 18 I CB 1.667 39.566 38.000 -0.168 0.000 1.249 18 I HN 0.531 nan 8.210 nan 0.000 0.429 19 N N 5.604 123.792 118.700 -0.854 0.000 2.466 19 N HA 0.628 5.378 4.740 0.018 0.000 0.294 19 N C -1.231 173.584 175.510 -1.159 0.000 1.129 19 N CA -0.266 52.185 53.050 -0.999 0.000 0.931 19 N CB 2.197 39.696 38.487 -1.647 0.000 1.193 19 N HN 0.228 nan 8.380 nan 0.000 0.500 20 F N 0.051 119.725 119.950 -0.459 0.000 2.556 20 F HA 0.369 4.912 4.527 0.027 0.000 0.314 20 F C 0.346 176.177 175.800 0.051 0.000 1.106 20 F CA -0.783 57.136 58.000 -0.135 0.000 0.911 20 F CB 2.038 41.009 39.000 -0.047 0.000 1.190 20 F HN 0.336 nan 8.300 nan 0.000 0.448 21 E N 2.201 122.652 120.200 0.419 0.000 2.263 21 E HA 0.324 4.684 4.350 0.018 0.000 0.268 21 E C -1.695 175.058 176.600 0.254 0.000 0.884 21 E CA -0.676 55.937 56.400 0.355 0.000 0.766 21 E CB 1.857 31.827 29.700 0.450 0.000 1.196 21 E HN 0.708 nan 8.360 nan 0.000 0.416 22 Q N 4.537 124.444 119.800 0.178 0.000 2.347 22 Q HA 0.259 4.609 4.340 0.018 0.000 0.265 22 Q C -0.052 176.005 176.000 0.094 0.000 1.024 22 Q CA -0.382 55.498 55.803 0.129 0.000 0.731 22 Q CB 1.126 29.932 28.738 0.113 0.000 1.245 22 Q HN 0.562 nan 8.270 nan 0.000 0.472 23 K N 1.764 122.212 120.400 0.080 0.000 2.148 23 K HA -0.049 4.281 4.320 0.018 0.000 0.204 23 K C -0.324 176.303 176.600 0.045 0.000 1.050 23 K CA 1.155 57.476 56.287 0.057 0.000 0.942 23 K CB 0.373 32.900 32.500 0.045 0.000 0.724 23 K HN 0.564 nan 8.250 nan 0.000 0.446 24 E N -1.274 118.952 120.200 0.044 0.000 2.331 24 E HA 0.060 4.421 4.350 0.018 0.000 0.275 24 E C 0.145 176.765 176.600 0.033 0.000 0.895 24 E CA -0.251 56.169 56.400 0.033 0.000 0.753 24 E CB 1.949 31.664 29.700 0.026 0.000 1.216 24 E HN -0.013 nan 8.360 nan 0.000 0.434 25 S N 1.613 117.328 115.700 0.025 0.000 2.419 25 S HA -0.210 4.271 4.470 0.018 0.000 0.235 25 S C 1.112 175.721 174.600 0.015 0.000 1.019 25 S CA 1.628 59.841 58.200 0.021 0.000 0.982 25 S CB -0.369 62.838 63.200 0.013 0.000 0.789 25 S HN 0.629 nan 8.310 nan 0.000 0.490 26 N N 1.473 120.180 118.700 0.012 0.000 2.251 26 N HA 0.315 5.065 4.740 0.018 0.000 0.217 26 N C 0.326 175.846 175.510 0.017 0.000 1.124 26 N CA 0.156 53.208 53.050 0.004 0.000 0.843 26 N CB -0.129 38.356 38.487 -0.004 0.000 1.024 26 N HN 0.432 nan 8.380 nan 0.000 0.501 27 G N 0.332 109.150 108.800 0.030 0.000 2.552 27 G HA2 0.590 4.560 3.960 0.018 0.000 0.324 27 G HA3 0.590 4.560 3.960 0.018 0.000 0.324 27 G C -2.783 172.152 174.900 0.058 0.000 1.217 27 G CA -1.569 43.555 45.100 0.040 0.000 0.989 27 G HN 0.041 nan 8.290 nan 0.000 0.490 28 P HA 0.278 nan 4.420 nan 0.000 0.272 28 P C -0.592 176.774 177.300 0.110 0.000 1.240 28 P CA -0.313 62.837 63.100 0.084 0.000 0.791 28 P CB 1.188 32.932 31.700 0.074 0.000 0.978 29 V N 2.009 122.009 119.914 0.143 0.000 2.384 29 V HA 0.272 4.402 4.120 0.018 0.000 0.287 29 V C 0.563 176.786 176.094 0.215 0.000 1.020 29 V CA -0.635 61.783 62.300 0.196 0.000 0.850 29 V CB 1.147 33.112 31.823 0.237 0.000 0.987 29 V HN 0.408 nan 8.190 nan 0.000 0.436 30 K N 3.351 123.900 120.400 0.249 0.000 2.205 30 K HA 0.680 5.010 4.320 0.018 0.000 0.279 30 K C -1.073 175.754 176.600 0.378 0.000 1.027 30 K CA -0.497 55.958 56.287 0.280 0.000 0.932 30 K CB 1.969 34.614 32.500 0.242 0.000 1.032 30 K HN 0.451 nan 8.250 nan 0.000 0.466 31 V N 3.749 123.833 119.914 0.284 0.000 2.483 31 V HA 0.488 4.619 4.120 0.018 0.000 0.297 31 V C -1.136 175.055 176.094 0.161 0.000 1.027 31 V CA -0.860 61.444 62.300 0.006 0.000 0.855 31 V CB 0.619 32.406 31.823 -0.060 0.000 0.995 31 V HN 0.945 nan 8.190 nan 0.000 0.424 32 W N 3.518 124.704 121.300 -0.190 0.000 3.213 32 W HA 0.944 5.609 4.660 0.008 0.000 0.318 32 W C -0.147 176.299 176.519 -0.123 0.000 1.248 32 W CA -0.113 57.157 57.345 -0.124 0.000 1.187 32 W CB 1.377 30.790 29.460 -0.078 0.000 1.403 32 W HN 0.991 nan 8.180 nan 0.000 0.556 33 G N 0.447 109.245 108.800 -0.003 0.000 2.367 33 G HA2 0.441 4.412 3.960 0.018 0.000 0.272 33 G HA3 0.441 4.412 3.960 0.018 0.000 0.272 33 G C -1.675 173.201 174.900 -0.040 0.000 1.271 33 G CA -0.236 44.817 45.100 -0.078 0.000 0.893 33 G HN 1.029 nan 8.290 nan 0.000 0.485 34 S N -1.104 114.559 115.700 -0.061 0.000 2.546 34 S HA 0.805 5.285 4.470 0.018 0.000 0.274 34 S C -1.204 173.353 174.600 -0.071 0.000 1.121 34 S CA -0.659 57.506 58.200 -0.058 0.000 0.887 34 S CB 1.165 64.348 63.200 -0.029 0.000 1.094 34 S HN 0.734 nan 8.310 nan 0.000 0.474 35 I N 3.949 124.468 120.570 -0.084 0.000 2.533 35 I HA 0.474 4.655 4.170 0.018 0.000 0.290 35 I C -0.383 175.687 176.117 -0.079 0.000 1.056 35 I CA -0.796 60.455 61.300 -0.083 0.000 1.057 35 I CB 2.162 40.096 38.000 -0.111 0.000 1.240 35 I HN 0.605 nan 8.210 nan 0.000 0.423 36 K N 3.221 123.582 120.400 -0.066 0.000 2.295 36 K HA 0.824 5.155 4.320 0.018 0.000 0.239 36 K C 0.555 177.115 176.600 -0.067 0.000 0.991 36 K CA -0.373 55.879 56.287 -0.058 0.000 0.845 36 K CB 2.023 34.499 32.500 -0.039 0.000 1.197 36 K HN 0.776 nan 8.250 nan 0.000 0.441 37 G N 0.444 109.209 108.800 -0.058 0.000 2.157 37 G HA2 -0.212 3.758 3.960 0.018 0.000 0.248 37 G HA3 -0.212 3.758 3.960 0.018 0.000 0.248 37 G C -0.258 174.596 174.900 -0.078 0.000 0.979 37 G CA 0.046 45.113 45.100 -0.055 0.000 0.650 37 G HN 0.405 nan 8.290 nan 0.000 0.529 38 L N 2.059 123.213 121.223 -0.115 0.000 2.326 38 L HA 0.509 4.859 4.340 0.018 0.000 0.278 38 L C 1.590 178.442 176.870 -0.030 0.000 1.092 38 L CA -0.225 54.495 54.840 -0.199 0.000 0.810 38 L CB 1.197 43.040 42.059 -0.359 0.000 1.153 38 L HN 0.384 nan 8.230 nan 0.000 0.439 39 T N -0.701 113.901 114.554 0.080 0.000 2.903 39 T HA 0.016 4.376 4.350 0.018 0.000 0.314 39 T C 0.164 175.008 174.700 0.239 0.000 1.078 39 T CA -0.669 61.531 62.100 0.166 0.000 1.114 39 T CB 0.745 69.716 68.868 0.173 0.000 0.987 39 T HN 0.652 nan 8.240 nan 0.000 0.548 40 E N 1.025 121.297 120.200 0.120 0.000 2.465 40 E HA 0.400 4.761 4.350 0.018 0.000 0.260 40 E C 0.772 177.408 176.600 0.059 0.000 0.980 40 E CA 0.740 57.191 56.400 0.085 0.000 0.927 40 E CB -0.602 29.123 29.700 0.042 0.000 0.934 40 E HN 1.117 nan 8.360 nan 0.000 0.459 41 G N 2.490 111.316 108.800 0.043 0.000 2.318 41 G HA2 -0.118 3.853 3.960 0.018 0.000 0.367 41 G HA3 -0.118 3.853 3.960 0.018 0.000 0.367 41 G C -1.433 173.417 174.900 -0.084 0.000 1.260 41 G CA -0.655 44.424 45.100 -0.035 0.000 1.055 41 G HN 0.475 nan 8.290 nan 0.000 0.484 42 L N 1.656 122.778 121.223 -0.169 0.000 2.350 42 L HA 0.618 4.969 4.340 0.018 0.000 0.275 42 L C 0.310 176.941 176.870 -0.397 0.000 1.099 42 L CA -0.191 54.558 54.840 -0.152 0.000 0.808 42 L CB 1.176 43.191 42.059 -0.072 0.000 1.149 42 L HN 0.590 nan 8.230 nan 0.000 0.442 43 H N 1.637 120.723 119.070 0.027 0.000 2.840 43 H HA 0.331 4.898 4.556 0.017 0.000 0.340 43 H C 0.063 175.438 175.328 0.079 0.000 1.004 43 H CA -0.734 55.351 56.048 0.062 0.000 1.288 43 H CB 1.724 31.514 29.762 0.046 0.000 1.607 43 H HN 0.755 nan 8.280 nan 0.000 0.522 44 G N 1.729 110.637 108.800 0.179 0.000 2.484 44 G HA2 0.154 4.125 3.960 0.018 0.000 0.235 44 G HA3 0.154 4.125 3.960 0.018 0.000 0.235 44 G C -0.903 174.015 174.900 0.030 0.000 1.282 44 G CA 0.143 45.265 45.100 0.038 0.000 0.857 44 G HN 0.421 nan 8.290 nan 0.000 0.571 45 F N 2.304 121.955 119.950 -0.498 0.000 2.828 45 F HA 0.459 4.997 4.527 0.019 0.000 0.355 45 F C -0.438 175.187 175.800 -0.292 0.000 1.200 45 F CA -0.907 56.937 58.000 -0.260 0.000 1.062 45 F CB 1.016 39.973 39.000 -0.071 0.000 1.351 45 F HN 0.626 nan 8.300 nan 0.000 0.504 46 H N 2.660 121.693 119.070 -0.061 0.000 2.865 46 H HA 0.673 5.239 4.556 0.016 0.000 0.372 46 H C -1.178 174.087 175.328 -0.105 0.000 1.173 46 H CA -1.460 54.509 56.048 -0.132 0.000 1.147 46 H CB 2.186 31.808 29.762 -0.233 0.000 1.805 46 H HN 0.196 nan 8.280 nan 0.000 0.553 47 V N 2.895 122.831 119.914 0.036 0.000 2.406 47 V HA 0.095 4.225 4.120 0.018 0.000 0.272 47 V C 0.175 176.306 176.094 0.061 0.000 1.043 47 V CA -0.303 62.023 62.300 0.043 0.000 0.915 47 V CB 0.134 31.969 31.823 0.019 0.000 0.988 47 V HN 0.713 nan 8.190 nan 0.000 0.466 48 H N 2.764 121.829 119.070 -0.009 0.000 2.496 48 H HA 0.237 4.803 4.556 0.016 0.000 0.342 48 H C 0.853 176.112 175.328 -0.116 0.000 1.170 48 H CA -0.429 55.620 56.048 0.001 0.000 1.274 48 H CB 2.309 32.096 29.762 0.043 0.000 1.538 48 H HN 0.755 nan 8.280 nan 0.000 0.542 49 E N 1.960 122.076 120.200 -0.139 0.000 2.051 49 E HA -0.115 4.245 4.350 0.018 0.000 0.192 49 E C -0.414 175.912 176.600 -0.455 0.000 0.991 49 E CA 1.088 57.247 56.400 -0.403 0.000 0.799 49 E CB 0.239 29.470 29.700 -0.782 0.000 0.748 49 E HN 0.235 nan 8.360 nan 0.000 0.449 50 F N -0.493 119.466 119.950 0.016 0.000 2.421 50 F HA 0.411 4.948 4.527 0.017 0.000 0.337 50 F C 1.011 176.790 175.800 -0.036 0.000 1.105 50 F CA -0.793 57.196 58.000 -0.019 0.000 1.049 50 F CB 1.669 40.670 39.000 0.003 0.000 1.139 50 F HN -0.116 nan 8.300 nan 0.000 0.479 51 G N 1.301 110.176 108.800 0.124 0.000 3.581 51 G HA2 0.089 4.060 3.960 0.018 0.000 0.255 51 G HA3 0.089 4.060 3.960 0.018 0.000 0.255 51 G C -0.737 174.194 174.900 0.051 0.000 1.121 51 G CA -0.135 44.990 45.100 0.042 0.000 1.739 51 G HN 0.494 nan 8.290 nan 0.000 0.646 52 D N 0.293 120.746 120.400 0.088 0.000 2.414 52 D HA 0.151 4.802 4.640 0.018 0.000 0.232 52 D C 0.045 176.364 176.300 0.031 0.000 1.070 52 D CA -0.669 53.358 54.000 0.046 0.000 0.839 52 D CB 1.187 42.006 40.800 0.032 0.000 1.079 52 D HN 0.079 nan 8.370 nan 0.000 0.521 53 N N 1.817 120.521 118.700 0.007 0.000 2.321 53 N HA -0.009 4.742 4.740 0.018 0.000 0.242 53 N C 1.359 176.864 175.510 -0.008 0.000 1.141 53 N CA 0.211 53.260 53.050 -0.003 0.000 0.864 53 N CB 0.374 38.855 38.487 -0.010 0.000 1.100 53 N HN 0.391 nan 8.380 nan 0.000 0.510 54 T N -3.110 111.438 114.554 -0.010 0.000 2.720 54 T HA -0.140 4.221 4.350 0.018 0.000 0.268 54 T C 1.301 175.993 174.700 -0.012 0.000 1.037 54 T CA 1.278 63.370 62.100 -0.015 0.000 1.144 54 T CB -0.216 68.638 68.868 -0.022 0.000 0.864 54 T HN 0.136 nan 8.240 nan 0.000 0.444 55 A N 0.726 123.541 122.820 -0.009 0.000 2.637 55 A HA 0.725 5.056 4.320 0.018 0.000 0.293 55 A C 1.104 178.683 177.584 -0.007 0.000 1.216 55 A CA 0.164 52.196 52.037 -0.007 0.000 0.956 55 A CB -0.615 18.382 19.000 -0.005 0.000 1.174 55 A HN 1.392 nan 8.150 nan 0.000 0.525 56 G N -1.592 107.202 108.800 -0.010 0.000 2.660 56 G HA2 -0.199 3.772 3.960 0.018 0.000 0.247 56 G HA3 -0.199 3.772 3.960 0.018 0.000 0.247 56 G C 0.757 175.646 174.900 -0.020 0.000 1.328 56 G CA -0.419 44.672 45.100 -0.016 0.000 0.884 56 G HN 0.660 nan 8.290 nan 0.000 0.531 57 c N -0.693 117.885 118.600 -0.037 0.000 2.410 57 c HA 0.023 4.604 4.570 0.018 0.000 0.281 57 c C 3.164 177.224 174.090 -0.050 0.000 1.318 57 c CA 2.146 58.436 56.329 -0.065 0.000 1.776 57 c CB -1.453 40.991 42.510 -0.110 0.000 1.942 57 c HN 1.074 nan 8.230 nan 0.000 0.508 58 T N 0.652 115.195 114.554 -0.018 0.000 2.849 58 T HA -0.140 4.220 4.350 0.018 0.000 0.270 58 T C 1.761 176.490 174.700 0.048 0.000 1.066 58 T CA 2.009 64.118 62.100 0.015 0.000 1.130 58 T CB -0.273 68.608 68.868 0.022 0.000 0.864 58 T HN 0.618 nan 8.240 nan 0.000 0.481 59 S N 0.844 116.568 115.700 0.040 0.000 2.474 59 S HA 0.116 4.597 4.470 0.018 0.000 0.235 59 S C 2.252 176.947 174.600 0.158 0.000 0.997 59 S CA 0.698 58.938 58.200 0.066 0.000 0.949 59 S CB -0.366 62.850 63.200 0.025 0.000 0.766 59 S HN 0.678 nan 8.310 nan 0.000 0.517 60 A N 1.101 124.005 122.820 0.140 0.000 2.168 60 A HA 0.455 4.785 4.320 0.018 0.000 0.215 60 A C 1.445 179.212 177.584 0.305 0.000 1.152 60 A CA 0.852 53.011 52.037 0.204 0.000 0.716 60 A CB -1.004 18.027 19.000 0.052 0.000 0.794 60 A HN 0.794 nan 8.150 nan 0.000 0.465 61 G N -0.748 108.246 108.800 0.323 0.000 2.642 61 G HA2 -0.168 3.802 3.960 0.018 0.000 0.231 61 G HA3 -0.168 3.802 3.960 0.018 0.000 0.231 61 G C -2.523 172.531 174.900 0.256 0.000 1.338 61 G CA -0.220 45.059 45.100 0.298 0.000 0.883 61 G HN 0.493 nan 8.290 nan 0.000 0.570 62 P HA 0.263 nan 4.420 nan 0.000 0.279 62 P C -0.064 177.148 177.300 -0.148 0.000 1.282 62 P CA -0.374 62.703 63.100 -0.039 0.000 0.788 62 P CB 0.234 31.850 31.700 -0.141 0.000 1.139 63 H N -0.853 117.916 119.070 -0.502 0.000 2.972 63 H HA -0.011 4.556 4.556 0.018 0.000 0.343 63 H C 0.087 175.195 175.328 -0.367 0.000 1.054 63 H CA -0.576 55.129 56.048 -0.572 0.000 1.412 63 H CB -0.056 29.412 29.762 -0.490 0.000 1.385 63 H HN 0.304 nan 8.280 nan 0.000 0.600 64 F N 3.630 123.430 119.950 -0.251 0.000 2.533 64 F HA -0.004 4.527 4.527 0.007 0.000 0.378 64 F C 0.181 175.856 175.800 -0.208 0.000 1.070 64 F CA -0.496 57.367 58.000 -0.229 0.000 1.172 64 F CB -0.037 38.858 39.000 -0.174 0.000 1.085 64 F HN 0.477 nan 8.300 nan 0.000 0.552 65 N N 8.035 126.416 118.700 -0.532 0.000 2.687 65 N HA 0.297 5.047 4.740 0.018 0.000 0.275 65 N C -2.097 173.146 175.510 -0.446 0.000 1.789 65 N CA -1.493 51.263 53.050 -0.489 0.000 0.806 65 N CB 0.513 38.735 38.487 -0.442 0.000 1.256 65 N HN 0.283 nan 8.380 nan 0.000 0.500 66 P HA -0.059 nan 4.420 nan 0.000 0.222 66 P C 0.813 177.991 177.300 -0.204 0.000 1.147 66 P CA 0.745 63.624 63.100 -0.368 0.000 0.790 66 P CB 0.646 32.104 31.700 -0.403 0.000 0.780 67 L N -0.866 120.227 121.223 -0.216 0.000 2.628 67 L HA 0.162 4.512 4.340 0.018 0.000 0.229 67 L C 0.360 177.189 176.870 -0.069 0.000 1.137 67 L CA -0.062 54.715 54.840 -0.106 0.000 0.909 67 L CB -0.453 41.553 42.059 -0.088 0.000 1.137 67 L HN -0.167 nan 8.230 nan 0.000 0.470 68 S N 0.757 116.410 115.700 -0.078 0.000 3.628 68 S HA -0.180 4.300 4.470 0.018 0.000 0.373 68 S C 0.444 175.042 174.600 -0.002 0.000 0.968 68 S CA 0.676 58.853 58.200 -0.038 0.000 1.215 68 S CB -1.152 62.030 63.200 -0.030 0.000 0.912 68 S HN 0.477 nan 8.310 nan 0.000 0.495 69 R N 0.325 120.845 120.500 0.033 0.000 2.700 69 R HA 0.529 4.879 4.340 0.018 0.000 0.253 69 R C 0.334 176.681 176.300 0.078 0.000 1.091 69 R CA -0.919 55.199 56.100 0.030 0.000 1.104 69 R CB 0.866 31.159 30.300 -0.013 0.000 1.202 69 R HN 0.171 nan 8.270 nan 0.000 0.532 70 K N 0.426 120.805 120.400 -0.034 0.000 2.107 70 K HA 0.091 4.422 4.320 0.018 0.000 0.251 70 K C -0.230 176.110 176.600 -0.433 0.000 1.012 70 K CA -0.447 55.785 56.287 -0.092 0.000 0.920 70 K CB 0.497 32.959 32.500 -0.063 0.000 1.033 70 K HN 0.420 nan 8.250 nan 0.000 0.478 71 H N -0.576 118.128 119.070 -0.611 0.000 2.897 71 H HA 0.275 4.842 4.556 0.017 0.000 0.347 71 H C 0.083 175.214 175.328 -0.328 0.000 1.068 71 H CA 1.224 56.845 56.048 -0.712 0.000 1.426 71 H CB 0.543 30.122 29.762 -0.304 0.000 1.410 71 H HN 0.649 nan 8.280 nan 0.000 0.597 72 G N 1.650 109.902 108.800 -0.913 0.000 2.706 72 G HA2 0.495 4.465 3.960 0.018 0.000 0.307 72 G HA3 0.495 4.465 3.960 0.018 0.000 0.307 72 G C -0.475 174.118 174.900 -0.512 0.000 1.307 72 G CA -0.461 44.312 45.100 -0.546 0.000 0.790 72 G HN 0.894 nan 8.290 nan 0.000 0.503 73 G N -0.960 107.705 108.800 -0.226 0.000 2.511 73 G HA2 0.596 4.566 3.960 0.018 0.000 0.316 73 G HA3 0.596 4.566 3.960 0.018 0.000 0.316 73 G C -1.170 173.687 174.900 -0.071 0.000 1.210 73 G CA -0.994 44.041 45.100 -0.108 0.000 0.969 73 G HN 0.337 nan 8.290 nan 0.000 0.492 74 P HA -0.022 nan 4.420 nan 0.000 0.220 74 P C 0.939 178.243 177.300 0.007 0.000 1.148 74 P CA 1.105 64.213 63.100 0.013 0.000 0.803 74 P CB 0.308 32.042 31.700 0.055 0.000 0.782 75 K N -0.570 119.830 120.400 0.001 0.000 2.417 75 K HA 0.082 4.412 4.320 0.018 0.000 0.196 75 K C 0.164 176.756 176.600 -0.014 0.000 1.023 75 K CA 0.019 56.306 56.287 0.001 0.000 1.122 75 K CB 0.010 32.513 32.500 0.005 0.000 0.850 75 K HN 0.176 nan 8.250 nan 0.000 0.521 76 D N 0.932 121.312 120.400 -0.033 0.000 2.225 76 D HA -0.003 4.648 4.640 0.018 0.000 0.249 76 D C 0.727 177.001 176.300 -0.044 0.000 1.052 76 D CA -0.122 53.850 54.000 -0.046 0.000 0.909 76 D CB 1.680 42.435 40.800 -0.075 0.000 1.186 76 D HN 0.041 nan 8.370 nan 0.000 0.431 77 E N 0.724 120.902 120.200 -0.036 0.000 2.047 77 E HA -0.194 4.167 4.350 0.018 0.000 0.191 77 E C 0.030 176.600 176.600 -0.050 0.000 0.987 77 E CA 0.748 57.129 56.400 -0.032 0.000 0.799 77 E CB 0.268 29.955 29.700 -0.022 0.000 0.752 77 E HN 0.249 nan 8.360 nan 0.000 0.449 78 E N 0.994 121.155 120.200 -0.065 0.000 1.932 78 E HA 0.063 4.423 4.350 0.018 0.000 0.275 78 E C -1.039 175.472 176.600 -0.149 0.000 1.159 78 E CA -0.060 56.286 56.400 -0.089 0.000 0.905 78 E CB 0.039 29.691 29.700 -0.079 0.000 1.059 78 E HN 0.203 nan 8.360 nan 0.000 0.400 79 R N 1.951 122.354 120.500 -0.163 0.000 2.692 79 R HA 0.426 4.777 4.340 0.018 0.000 0.269 79 R C -0.861 175.331 176.300 -0.180 0.000 1.030 79 R CA -0.944 55.008 56.100 -0.247 0.000 0.882 79 R CB 0.638 30.829 30.300 -0.181 0.000 1.250 79 R HN 0.353 nan 8.270 nan 0.000 0.465 80 H N 0.150 119.150 119.070 -0.116 0.000 2.707 80 H HA 0.051 4.616 4.556 0.016 0.000 0.359 80 H C 1.172 176.394 175.328 -0.177 0.000 1.113 80 H CA -0.513 55.453 56.048 -0.137 0.000 1.422 80 H CB 1.402 31.137 29.762 -0.045 0.000 1.443 80 H HN 0.289 nan 8.280 nan 0.000 0.591 81 V N 2.601 122.406 119.914 -0.181 0.000 2.380 81 V HA -0.250 3.881 4.120 0.018 0.000 0.251 81 V C 2.332 178.407 176.094 -0.031 0.000 1.063 81 V CA 2.370 64.528 62.300 -0.237 0.000 1.055 81 V CB -0.763 30.714 31.823 -0.576 0.000 0.657 81 V HN 1.087 nan 8.190 nan 0.000 0.455 82 G N -0.688 108.127 108.800 0.025 0.000 2.776 82 G HA2 -0.092 3.878 3.960 0.018 0.000 0.209 82 G HA3 -0.092 3.878 3.960 0.018 0.000 0.209 82 G C 0.202 175.133 174.900 0.052 0.000 1.145 82 G CA 0.000 45.148 45.100 0.079 0.000 0.791 82 G HN 0.466 nan 8.290 nan 0.000 0.530 83 D N 0.724 121.162 120.400 0.063 0.000 2.402 83 D HA 0.216 4.867 4.640 0.018 0.000 0.235 83 D C 1.028 177.396 176.300 0.114 0.000 1.226 83 D CA 0.002 54.055 54.000 0.089 0.000 0.918 83 D CB 1.106 41.868 40.800 -0.064 0.000 1.043 83 D HN 0.124 nan 8.370 nan 0.000 0.506 84 L N 1.269 122.601 121.223 0.181 0.000 2.700 84 L HA 0.259 4.610 4.340 0.018 0.000 0.234 84 L C 1.524 178.536 176.870 0.237 0.000 1.156 84 L CA -0.271 54.684 54.840 0.192 0.000 0.946 84 L CB -0.179 41.993 42.059 0.187 0.000 1.216 84 L HN 0.539 nan 8.230 nan 0.000 0.493 85 G N 0.928 109.855 108.800 0.212 0.000 2.509 85 G HA2 -0.246 3.724 3.960 0.018 0.000 0.256 85 G HA3 -0.246 3.724 3.960 0.018 0.000 0.256 85 G C -0.282 174.717 174.900 0.164 0.000 1.152 85 G CA -0.420 44.782 45.100 0.171 0.000 0.951 85 G HN 0.282 nan 8.290 nan 0.000 0.559 86 N N -0.037 118.735 118.700 0.121 0.000 2.229 86 N HA 0.600 5.351 4.740 0.018 0.000 0.298 86 N C -0.183 175.334 175.510 0.012 0.000 1.114 86 N CA 0.249 53.349 53.050 0.084 0.000 0.776 86 N CB 2.454 40.974 38.487 0.055 0.000 1.501 86 N HN 1.262 nan 8.380 nan 0.000 0.474 87 V N -1.206 118.679 119.914 -0.049 0.000 2.630 87 V HA 0.717 4.847 4.120 0.018 0.000 0.305 87 V C 0.078 176.165 176.094 -0.011 0.000 1.046 87 V CA -0.307 61.906 62.300 -0.146 0.000 0.934 87 V CB 1.550 33.147 31.823 -0.376 0.000 1.003 87 V HN 0.552 nan 8.190 nan 0.000 0.451 88 T N 3.623 118.167 114.554 -0.017 0.000 2.786 88 T HA 0.773 5.133 4.350 0.018 0.000 0.283 88 T C 0.001 174.721 174.700 0.032 0.000 0.992 88 T CA 0.070 62.186 62.100 0.027 0.000 0.954 88 T CB 1.279 70.149 68.868 0.004 0.000 0.934 88 T HN 1.328 nan 8.240 nan 0.000 0.440 89 A N 3.371 126.245 122.820 0.089 0.000 2.312 89 A HA 0.730 5.060 4.320 0.018 0.000 0.326 89 A C -0.206 177.405 177.584 0.044 0.000 1.172 89 A CA -0.725 51.346 52.037 0.058 0.000 0.821 89 A CB 0.581 19.630 19.000 0.082 0.000 1.166 89 A HN 0.707 nan 8.150 nan 0.000 0.493 90 D N 0.378 120.790 120.400 0.021 0.000 2.539 90 D HA 0.266 4.917 4.640 0.018 0.000 0.276 90 D C 0.873 177.184 176.300 0.018 0.000 1.206 90 D CA -0.557 53.453 54.000 0.016 0.000 1.081 90 D CB 0.478 41.282 40.800 0.006 0.000 1.142 90 D HN 0.350 nan 8.370 nan 0.000 0.595 91 K N 0.543 120.951 120.400 0.013 0.000 2.211 91 K HA -0.126 4.205 4.320 0.018 0.000 0.204 91 K C 1.069 177.674 176.600 0.008 0.000 1.047 91 K CA 0.960 57.254 56.287 0.012 0.000 0.935 91 K CB -0.343 32.162 32.500 0.009 0.000 0.728 91 K HN 0.469 nan 8.250 nan 0.000 0.452 92 D N -0.026 120.376 120.400 0.004 0.000 2.378 92 D HA -0.065 4.586 4.640 0.018 0.000 0.222 92 D C 0.717 177.015 176.300 -0.005 0.000 0.980 92 D CA 0.997 54.996 54.000 -0.001 0.000 0.907 92 D CB -0.069 40.729 40.800 -0.003 0.000 0.899 92 D HN 0.096 nan 8.370 nan 0.000 0.527 93 A N -1.642 121.177 122.820 -0.002 0.000 2.952 93 A HA -0.131 4.200 4.320 0.018 0.000 0.252 93 A C 0.213 177.779 177.584 -0.030 0.000 1.323 93 A CA 0.798 52.829 52.037 -0.010 0.000 0.957 93 A CB -2.125 16.867 19.000 -0.014 0.000 1.130 93 A HN 0.297 nan 8.150 nan 0.000 0.799 94 V N -0.297 119.603 119.914 -0.024 0.000 2.459 94 V HA 0.746 4.876 4.120 0.018 0.000 0.295 94 V C 0.541 176.612 176.094 -0.038 0.000 1.029 94 V CA -0.188 62.090 62.300 -0.036 0.000 0.874 94 V CB 1.679 33.486 31.823 -0.027 0.000 0.985 94 V HN 1.448 nan 8.190 nan 0.000 0.438 95 A N 2.858 125.641 122.820 -0.063 0.000 2.271 95 A HA 0.600 4.931 4.320 0.018 0.000 0.317 95 A C -0.476 177.058 177.584 -0.083 0.000 1.245 95 A CA -0.445 51.548 52.037 -0.073 0.000 0.857 95 A CB 0.519 19.457 19.000 -0.105 0.000 1.175 95 A HN 0.835 nan 8.150 nan 0.000 0.512 96 D N 2.124 122.488 120.400 -0.061 0.000 2.317 96 D HA 0.394 5.044 4.640 0.018 0.000 0.252 96 D C -0.417 175.839 176.300 -0.073 0.000 1.174 96 D CA 0.403 54.375 54.000 -0.048 0.000 0.866 96 D CB 0.986 41.773 40.800 -0.021 0.000 1.127 96 D HN 0.193 nan 8.370 nan 0.000 0.467 97 V N 3.177 123.041 119.914 -0.083 0.000 2.407 97 V HA 0.483 4.613 4.120 0.018 0.000 0.278 97 V C 0.082 176.176 176.094 0.001 0.000 1.037 97 V CA -0.486 61.744 62.300 -0.117 0.000 0.900 97 V CB 1.301 32.987 31.823 -0.228 0.000 0.983 97 V HN 0.575 nan 8.190 nan 0.000 0.459 98 S N 6.323 122.027 115.700 0.006 0.000 2.737 98 S HA 0.706 5.186 4.470 0.018 0.000 0.269 98 S C -1.140 173.493 174.600 0.055 0.000 1.150 98 S CA -0.401 57.835 58.200 0.061 0.000 1.077 98 S CB 0.324 63.547 63.200 0.038 0.000 1.075 98 S HN 0.573 nan 8.310 nan 0.000 0.476 99 I N 3.223 123.849 120.570 0.094 0.000 2.569 99 I HA 0.450 4.631 4.170 0.018 0.000 0.290 99 I C -0.518 175.670 176.117 0.119 0.000 1.088 99 I CA -0.558 60.804 61.300 0.103 0.000 1.047 99 I CB 2.337 40.422 38.000 0.141 0.000 1.237 99 I HN 0.557 nan 8.210 nan 0.000 0.421 100 E N 4.310 124.570 120.200 0.100 0.000 2.187 100 E HA 0.429 4.790 4.350 0.018 0.000 0.268 100 E C -1.730 174.933 176.600 0.105 0.000 0.896 100 E CA -0.536 55.927 56.400 0.105 0.000 0.766 100 E CB 1.934 31.679 29.700 0.076 0.000 1.142 100 E HN 0.513 nan 8.360 nan 0.000 0.408 101 D N 1.301 121.776 120.400 0.124 0.000 2.780 101 D HA 0.199 4.850 4.640 0.018 0.000 0.242 101 D C -0.182 176.185 176.300 0.112 0.000 1.135 101 D CA -0.449 53.621 54.000 0.117 0.000 0.859 101 D CB 1.549 42.434 40.800 0.140 0.000 1.530 101 D HN 0.290 nan 8.370 nan 0.000 0.493 102 S N 1.132 116.887 115.700 0.092 0.000 2.540 102 S HA 0.114 4.594 4.470 0.018 0.000 0.218 102 S C 1.069 175.732 174.600 0.106 0.000 0.977 102 S CA -0.202 58.050 58.200 0.086 0.000 0.918 102 S CB 0.379 63.617 63.200 0.062 0.000 0.806 102 S HN 0.292 nan 8.310 nan 0.000 0.496 103 V N 2.220 122.209 119.914 0.125 0.000 2.690 103 V HA 0.296 4.427 4.120 0.018 0.000 0.240 103 V C 1.313 177.549 176.094 0.237 0.000 1.078 103 V CA 0.309 62.714 62.300 0.174 0.000 1.102 103 V CB -0.386 31.496 31.823 0.099 0.000 0.800 103 V HN 0.680 nan 8.190 nan 0.000 0.479 104 I N -0.746 119.927 120.570 0.171 0.000 3.112 104 I HA 0.411 4.592 4.170 0.018 0.000 0.284 104 I C 0.170 176.398 176.117 0.185 0.000 1.227 104 I CA 0.641 62.051 61.300 0.184 0.000 1.369 104 I CB 0.575 38.671 38.000 0.159 0.000 1.376 104 I HN 0.168 nan 8.210 nan 0.000 0.608 105 S N 2.583 118.383 115.700 0.167 0.000 2.607 105 S HA 0.572 5.053 4.470 0.018 0.000 0.273 105 S C -0.100 174.532 174.600 0.054 0.000 1.148 105 S CA -0.922 57.347 58.200 0.115 0.000 0.833 105 S CB 1.624 64.894 63.200 0.117 0.000 1.130 105 S HN 0.690 nan 8.310 nan 0.000 0.470 106 L N 2.330 123.573 121.223 0.033 0.000 2.700 106 L HA 0.378 4.728 4.340 0.018 0.000 0.234 106 L C 0.338 177.208 176.870 0.000 0.000 1.156 106 L CA -0.123 54.710 54.840 -0.011 0.000 0.946 106 L CB -0.062 41.995 42.059 -0.004 0.000 1.216 106 L HN 0.655 nan 8.230 nan 0.000 0.493 107 S N -1.869 113.844 115.700 0.022 0.000 2.656 107 S HA 0.839 5.320 4.470 0.018 0.000 0.273 107 S C -0.001 174.621 174.600 0.037 0.000 1.168 107 S CA -0.194 58.018 58.200 0.020 0.000 0.817 107 S CB 1.967 65.176 63.200 0.015 0.000 1.146 107 S HN 0.309 nan 8.310 nan 0.000 0.475 108 G N 1.219 110.038 108.800 0.032 0.000 2.645 108 G HA2 -0.213 3.757 3.960 0.018 0.000 0.239 108 G HA3 -0.213 3.757 3.960 0.018 0.000 0.239 108 G C 0.047 175.001 174.900 0.090 0.000 1.331 108 G CA 0.671 45.794 45.100 0.039 0.000 0.890 108 G HN 1.066 nan 8.290 nan 0.000 0.572 109 D N -0.929 119.534 120.400 0.105 0.000 2.312 109 D HA 0.029 4.679 4.640 0.018 0.000 0.211 109 D C 1.795 178.324 176.300 0.383 0.000 0.964 109 D CA 1.409 55.528 54.000 0.198 0.000 0.877 109 D CB -0.163 40.733 40.800 0.160 0.000 0.924 109 D HN 0.581 nan 8.370 nan 0.000 0.515 110 H N -1.188 117.963 119.070 0.136 0.000 2.517 110 H HA 0.175 4.741 4.556 0.016 0.000 0.282 110 H C 0.259 175.744 175.328 0.261 0.000 1.023 110 H CA -0.747 55.424 56.048 0.205 0.000 1.169 110 H CB 0.213 30.034 29.762 0.098 0.000 1.454 110 H HN 0.108 nan 8.280 nan 0.000 0.556 111 C N 2.434 121.892 119.300 0.264 0.000 2.634 111 C HA 0.032 4.503 4.460 0.018 0.000 0.418 111 C C 2.089 177.034 174.990 -0.076 0.000 1.373 111 C CA -0.203 58.862 59.018 0.079 0.000 1.756 111 C CB -1.184 26.567 27.740 0.019 0.000 2.589 111 C HN 0.669 nan 8.230 nan 0.000 0.602 112 I N 4.083 124.563 120.570 -0.150 0.000 3.968 112 I HA 0.350 4.531 4.170 0.018 0.000 0.328 112 I C 0.546 176.464 176.117 -0.331 0.000 1.290 112 I CA -0.107 61.005 61.300 -0.313 0.000 1.163 112 I CB -0.286 37.557 38.000 -0.262 0.000 1.024 112 I HN 0.481 nan 8.210 nan 0.000 0.413 113 I N 3.425 123.842 120.570 -0.255 0.000 2.710 113 I HA 0.150 4.331 4.170 0.018 0.000 0.286 113 I C 1.533 177.538 176.117 -0.187 0.000 1.181 113 I CA 1.519 62.691 61.300 -0.214 0.000 1.430 113 I CB 0.544 38.456 38.000 -0.147 0.000 1.367 113 I HN 0.537 nan 8.210 nan 0.000 0.577 114 G N 4.791 113.497 108.800 -0.156 0.000 2.176 114 G HA2 -0.229 3.741 3.960 0.018 0.000 0.253 114 G HA3 -0.229 3.741 3.960 0.018 0.000 0.253 114 G C 0.456 175.278 174.900 -0.130 0.000 0.979 114 G CA -0.253 44.776 45.100 -0.117 0.000 0.641 114 G HN 0.590 nan 8.290 nan 0.000 0.530 115 R N -0.523 119.860 120.500 -0.196 0.000 2.719 115 R HA 0.700 5.051 4.340 0.018 0.000 0.233 115 R C -0.562 175.663 176.300 -0.125 0.000 1.257 115 R CA -0.305 55.673 56.100 -0.202 0.000 1.109 115 R CB 0.686 30.754 30.300 -0.386 0.000 1.447 115 R HN 0.117 nan 8.270 nan 0.000 0.537 116 T N 1.590 116.099 114.554 -0.075 0.000 2.792 116 T HA 0.314 4.675 4.350 0.018 0.000 0.280 116 T C -0.944 173.747 174.700 -0.016 0.000 0.990 116 T CA -0.589 61.492 62.100 -0.033 0.000 0.960 116 T CB 1.161 70.026 68.868 -0.004 0.000 0.939 116 T HN 0.149 nan 8.240 nan 0.000 0.439 117 L N 5.108 126.311 121.223 -0.033 0.000 2.312 117 L HA 0.734 5.084 4.340 0.018 0.000 0.281 117 L C -0.984 175.851 176.870 -0.058 0.000 1.070 117 L CA -0.169 54.639 54.840 -0.053 0.000 0.805 117 L CB 0.975 43.014 42.059 -0.033 0.000 1.174 117 L HN 0.430 nan 8.230 nan 0.000 0.434 118 V N 5.402 125.277 119.914 -0.066 0.000 2.709 118 V HA 0.509 4.639 4.120 0.018 0.000 0.308 118 V C -0.767 175.307 176.094 -0.033 0.000 1.062 118 V CA -0.793 61.441 62.300 -0.111 0.000 0.901 118 V CB 2.009 33.663 31.823 -0.282 0.000 1.003 118 V HN 0.546 nan 8.190 nan 0.000 0.425 119 V N 4.596 124.500 119.914 -0.018 0.000 2.459 119 V HA 0.586 4.717 4.120 0.018 0.000 0.295 119 V C -0.434 175.632 176.094 -0.047 0.000 1.029 119 V CA -0.220 62.145 62.300 0.108 0.000 0.874 119 V CB 1.431 33.345 31.823 0.153 0.000 0.985 119 V HN 0.911 nan 8.190 nan 0.000 0.438 120 H N 3.504 122.659 119.070 0.142 0.000 2.544 120 H HA 0.308 4.874 4.556 0.016 0.000 0.342 120 H C 0.675 176.153 175.328 0.249 0.000 1.185 120 H CA -0.065 56.081 56.048 0.164 0.000 1.264 120 H CB 1.991 31.860 29.762 0.178 0.000 1.607 120 H HN 0.818 nan 8.280 nan 0.000 0.550 121 E N 1.121 121.518 120.200 0.329 0.000 2.085 121 E HA -0.122 4.239 4.350 0.018 0.000 0.194 121 E C -0.298 176.442 176.600 0.233 0.000 0.994 121 E CA 1.332 57.895 56.400 0.272 0.000 0.801 121 E CB 0.386 30.192 29.700 0.178 0.000 0.743 121 E HN 0.435 nan 8.360 nan 0.000 0.453 122 K N -1.073 119.416 120.400 0.148 0.000 2.349 122 K HA 0.562 4.892 4.320 0.018 0.000 0.243 122 K C -0.971 175.612 176.600 -0.029 0.000 1.058 122 K CA -0.620 55.665 56.287 -0.003 0.000 0.871 122 K CB 1.519 34.036 32.500 0.028 0.000 1.337 122 K HN 0.011 nan 8.250 nan 0.000 0.469 123 A N 1.155 123.937 122.820 -0.063 0.000 2.462 123 A HA 0.028 4.358 4.320 0.018 0.000 0.243 123 A C -0.356 177.252 177.584 0.039 0.000 1.076 123 A CA 0.105 52.129 52.037 -0.022 0.000 0.773 123 A CB -0.017 18.965 19.000 -0.031 0.000 1.010 123 A HN 0.619 nan 8.150 nan 0.000 0.493 124 D N 1.432 121.884 120.400 0.085 0.000 2.343 124 D HA 0.131 4.782 4.640 0.018 0.000 0.255 124 D C 0.318 176.695 176.300 0.129 0.000 1.187 124 D CA -0.095 53.999 54.000 0.157 0.000 0.875 124 D CB 0.937 41.907 40.800 0.284 0.000 1.136 124 D HN 0.551 nan 8.370 nan 0.000 0.469 125 D N 3.675 124.145 120.400 0.116 0.000 2.349 125 D HA -0.053 4.598 4.640 0.018 0.000 0.224 125 D C 1.145 177.505 176.300 0.100 0.000 1.029 125 D CA -0.110 53.941 54.000 0.085 0.000 0.879 125 D CB -0.441 40.393 40.800 0.056 0.000 0.906 125 D HN 0.531 nan 8.370 nan 0.000 0.528 126 L N -1.202 120.119 121.223 0.163 0.000 4.040 126 L HA -0.226 4.125 4.340 0.018 0.000 0.410 126 L C 1.336 178.224 176.870 0.030 0.000 1.187 126 L CA 0.149 55.036 54.840 0.079 0.000 0.956 126 L CB -2.191 39.886 42.059 0.030 0.000 2.022 126 L HN 0.442 nan 8.230 nan 0.000 0.897 127 G N -0.860 108.030 108.800 0.150 0.000 2.155 127 G HA2 -0.317 3.654 3.960 0.018 0.000 0.257 127 G HA3 -0.317 3.654 3.960 0.018 0.000 0.257 127 G C 0.668 175.590 174.900 0.038 0.000 0.983 127 G CA 0.684 45.844 45.100 0.100 0.000 0.676 127 G HN 0.341 nan 8.290 nan 0.000 0.528 128 K N 0.373 120.794 120.400 0.035 0.000 2.437 128 K HA 0.306 4.637 4.320 0.018 0.000 0.205 128 K C 1.966 178.577 176.600 0.018 0.000 1.026 128 K CA 0.524 56.821 56.287 0.017 0.000 1.153 128 K CB 0.516 33.023 32.500 0.012 0.000 0.863 128 K HN 0.372 nan 8.250 nan 0.000 0.502 129 G N 0.282 109.097 108.800 0.024 0.000 2.777 129 G HA2 0.087 4.057 3.960 0.018 0.000 0.211 129 G HA3 0.087 4.057 3.960 0.018 0.000 0.211 129 G C 0.963 175.869 174.900 0.010 0.000 1.149 129 G CA 0.378 45.489 45.100 0.018 0.000 0.785 129 G HN 0.353 nan 8.290 nan 0.000 0.536 130 G N -0.058 108.747 108.800 0.008 0.000 2.147 130 G HA2 -0.254 3.717 3.960 0.018 0.000 0.244 130 G HA3 -0.254 3.717 3.960 0.018 0.000 0.244 130 G C 0.040 174.941 174.900 0.002 0.000 1.005 130 G CA 0.518 45.620 45.100 0.004 0.000 0.713 130 G HN 1.074 nan 8.290 nan 0.000 0.515 131 N N -1.435 117.266 118.700 0.002 0.000 2.509 131 N HA 0.577 5.327 4.740 0.018 0.000 0.280 131 N C 0.814 176.321 175.510 -0.005 0.000 1.306 131 N CA -0.316 52.733 53.050 -0.002 0.000 0.782 131 N CB 0.733 39.218 38.487 -0.003 0.000 1.493 131 N HN 0.168 nan 8.380 nan 0.000 0.498 132 E N -0.115 120.080 120.200 -0.008 0.000 2.110 132 E HA -0.201 4.159 4.350 0.018 0.000 0.193 132 E C 0.718 177.306 176.600 -0.019 0.000 0.988 132 E CA 1.492 57.885 56.400 -0.011 0.000 0.804 132 E CB -0.254 29.439 29.700 -0.011 0.000 0.745 132 E HN 0.675 nan 8.360 nan 0.000 0.458 133 E N 0.616 120.801 120.200 -0.024 0.000 2.150 133 E HA -0.105 4.255 4.350 0.018 0.000 0.193 133 E C 1.995 178.561 176.600 -0.058 0.000 0.985 133 E CA 1.124 57.498 56.400 -0.044 0.000 0.814 133 E CB -0.381 29.296 29.700 -0.038 0.000 0.752 133 E HN 0.290 nan 8.360 nan 0.000 0.466 134 S N -0.138 115.546 115.700 -0.026 0.000 2.383 134 S HA -0.181 4.300 4.470 0.018 0.000 0.229 134 S C 2.000 176.618 174.600 0.029 0.000 1.030 134 S CA 1.830 60.030 58.200 0.001 0.000 1.002 134 S CB -0.464 62.750 63.200 0.023 0.000 0.829 134 S HN 0.537 nan 8.310 nan 0.000 0.467 135 T N -2.135 112.426 114.554 0.012 0.000 3.148 135 T HA 0.258 4.619 4.350 0.018 0.000 0.253 135 T C 1.273 175.992 174.700 0.033 0.000 1.134 135 T CA 0.369 62.486 62.100 0.029 0.000 1.051 135 T CB -0.006 68.865 68.868 0.005 0.000 0.959 135 T HN 0.419 nan 8.240 nan 0.000 0.525 136 K N 0.518 120.896 120.400 -0.038 0.000 2.353 136 K HA 0.154 4.485 4.320 0.018 0.000 0.206 136 K C 2.199 178.592 176.600 -0.345 0.000 1.191 136 K CA 0.939 57.176 56.287 -0.082 0.000 0.897 136 K CB 0.532 32.971 32.500 -0.103 0.000 1.283 136 K HN 0.386 nan 8.250 nan 0.000 0.477 137 T N -3.332 110.944 114.554 -0.464 0.000 2.975 137 T HA 0.223 4.584 4.350 0.018 0.000 0.261 137 T C 1.343 175.640 174.700 -0.671 0.000 0.984 137 T CA 0.496 62.210 62.100 -0.644 0.000 0.911 137 T CB 0.997 69.662 68.868 -0.338 0.000 1.127 137 T HN 0.299 nan 8.240 nan 0.000 0.514 138 G N 2.656 111.125 108.800 -0.553 0.000 2.155 138 G HA2 -0.339 3.632 3.960 0.018 0.000 0.257 138 G HA3 -0.339 3.632 3.960 0.018 0.000 0.257 138 G C 0.417 175.282 174.900 -0.057 0.000 0.983 138 G CA 0.190 45.181 45.100 -0.182 0.000 0.676 138 G HN 0.687 nan 8.290 nan 0.000 0.528 139 N N -2.292 116.355 118.700 -0.089 0.000 2.747 139 N HA -0.251 4.500 4.740 0.018 0.000 0.249 139 N C 1.300 176.805 175.510 -0.009 0.000 1.107 139 N CA 1.443 54.473 53.050 -0.034 0.000 0.707 139 N CB -1.398 37.082 38.487 -0.011 0.000 1.054 139 N HN 1.566 nan 8.380 nan 0.000 0.555 140 A N -0.150 122.650 122.820 -0.033 0.000 2.238 140 A HA 0.478 4.809 4.320 0.018 0.000 0.208 140 A C 1.506 179.141 177.584 0.086 0.000 1.177 140 A CA 1.596 53.628 52.037 -0.008 0.000 0.804 140 A CB -0.046 18.907 19.000 -0.077 0.000 0.823 140 A HN 1.231 nan 8.150 nan 0.000 0.482 141 G N -0.531 108.333 108.800 0.106 0.000 2.615 141 G HA2 0.014 3.985 3.960 0.018 0.000 0.218 141 G HA3 0.014 3.985 3.960 0.018 0.000 0.218 141 G C 0.284 175.366 174.900 0.303 0.000 1.339 141 G CA 0.080 45.282 45.100 0.169 0.000 0.884 141 G HN 1.653 nan 8.290 nan 0.000 0.559 142 S N -0.499 115.330 115.700 0.216 0.000 2.596 142 S HA 0.569 5.050 4.470 0.018 0.000 0.260 142 S C 0.467 175.151 174.600 0.139 0.000 1.336 142 S CA 0.357 58.657 58.200 0.167 0.000 0.993 142 S CB 0.909 64.163 63.200 0.090 0.000 0.923 142 S HN 0.818 nan 8.310 nan 0.000 0.567 143 R N 1.267 121.764 120.500 -0.005 0.000 2.198 143 R HA 0.360 4.711 4.340 0.018 0.000 0.339 143 R C 0.490 176.724 176.300 -0.110 0.000 1.020 143 R CA -0.317 55.664 56.100 -0.199 0.000 0.864 143 R CB 0.477 30.646 30.300 -0.218 0.000 1.105 143 R HN 0.638 nan 8.270 nan 0.000 0.463 144 L N 1.346 122.507 121.223 -0.102 0.000 2.162 144 L HA 0.235 4.585 4.340 0.018 0.000 0.205 144 L C 0.812 177.643 176.870 -0.065 0.000 1.086 144 L CA 0.522 55.330 54.840 -0.055 0.000 0.778 144 L CB 0.064 42.100 42.059 -0.038 0.000 0.928 144 L HN 0.609 nan 8.230 nan 0.000 0.446 145 A N -0.881 121.889 122.820 -0.083 0.000 2.604 145 A HA 0.622 4.953 4.320 0.018 0.000 0.295 145 A C -1.208 176.333 177.584 -0.072 0.000 1.067 145 A CA -0.516 51.483 52.037 -0.063 0.000 0.683 145 A CB 1.333 20.307 19.000 -0.044 0.000 1.281 145 A HN 0.250 nan 8.150 nan 0.000 0.407 146 c N -0.890 117.677 118.600 -0.055 0.000 3.312 146 c HA 1.034 5.614 4.570 0.018 0.000 0.332 146 c C 0.044 174.115 174.090 -0.031 0.000 1.340 146 c CA 0.022 56.318 56.329 -0.056 0.000 1.265 146 c CB 1.198 43.651 42.510 -0.095 0.000 1.563 146 c HN 2.502 nan 8.230 nan 0.000 0.471 147 G N -0.067 108.719 108.800 -0.023 0.000 2.660 147 G HA2 0.666 4.636 3.960 0.018 0.000 0.290 147 G HA3 0.666 4.636 3.960 0.018 0.000 0.290 147 G C -1.625 173.263 174.900 -0.019 0.000 1.432 147 G CA -0.513 44.578 45.100 -0.015 0.000 0.807 147 G HN 1.362 nan 8.290 nan 0.000 0.485 148 V N 0.920 120.821 119.914 -0.022 0.000 2.546 148 V HA 0.323 4.454 4.120 0.018 0.000 0.284 148 V C 0.459 176.526 176.094 -0.045 0.000 1.050 148 V CA -0.375 61.903 62.300 -0.037 0.000 0.981 148 V CB 1.267 33.071 31.823 -0.032 0.000 0.990 148 V HN 0.524 nan 8.190 nan 0.000 0.474 149 I N 4.193 124.711 120.570 -0.088 0.000 2.396 149 I HA 0.471 4.651 4.170 0.018 0.000 0.289 149 I C 0.945 176.990 176.117 -0.120 0.000 1.056 149 I CA 0.560 61.782 61.300 -0.130 0.000 1.365 149 I CB 0.672 38.494 38.000 -0.295 0.000 1.407 149 I HN 0.751 nan 8.210 nan 0.000 0.509 150 G N 6.265 115.020 108.800 -0.076 0.000 2.511 150 G HA2 0.583 4.554 3.960 0.018 0.000 0.318 150 G HA3 0.583 4.554 3.960 0.018 0.000 0.318 150 G C -0.843 174.028 174.900 -0.048 0.000 1.210 150 G CA -0.770 44.296 45.100 -0.057 0.000 0.969 150 G HN 0.587 nan 8.290 nan 0.000 0.484 151 I N 0.886 121.433 120.570 -0.038 0.000 2.588 151 I HA 0.514 4.695 4.170 0.018 0.000 0.283 151 I C 0.508 176.624 176.117 -0.001 0.000 1.119 151 I CA -0.377 60.910 61.300 -0.021 0.000 1.419 151 I CB 0.935 38.924 38.000 -0.018 0.000 1.394 151 I HN 0.536 nan 8.210 nan 0.000 0.562 152 A N 6.976 129.805 122.820 0.015 0.000 2.354 152 A HA 0.412 4.743 4.320 0.018 0.000 0.321 152 A C -0.404 177.199 177.584 0.032 0.000 1.125 152 A CA -0.601 51.451 52.037 0.025 0.000 0.799 152 A CB 1.384 20.407 19.000 0.038 0.000 1.293 152 A HN 0.806 nan 8.150 nan 0.000 0.452 153 Q N 0.000 119.819 119.800 0.032 0.000 2.315 153 Q HA 0.000 4.351 4.340 0.018 0.000 0.214 153 Q CA 0.000 55.824 55.803 0.034 0.000 1.022 153 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481