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 2vr7_1_F DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLRNVTAD KDGVADVSIE 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 0.055 0.000 1.274 1 A CA 0.000 52.068 52.037 0.052 0.000 0.836 1 A CB 0.000 19.037 19.000 0.061 0.000 0.831 2 T N 1.601 116.195 114.554 0.066 0.000 2.885 2 T HA 0.682 5.027 4.350 -0.008 0.000 0.285 2 T C -0.463 174.292 174.700 0.093 0.000 1.019 2 T CA -0.447 61.690 62.100 0.063 0.000 1.010 2 T CB 1.422 70.319 68.868 0.049 0.000 1.022 2 T HN 0.609 nan 8.240 nan 0.000 0.466 3 K N 0.740 121.192 120.400 0.086 0.000 2.435 3 K HA 0.855 5.170 4.320 -0.008 0.000 0.251 3 K C -1.002 175.649 176.600 0.086 0.000 0.954 3 K CA -0.895 55.462 56.287 0.116 0.000 0.820 3 K CB 2.486 35.054 32.500 0.113 0.000 1.292 3 K HN 0.699 nan 8.250 nan 0.000 0.436 4 A N 0.979 123.876 122.820 0.128 0.000 2.593 4 A HA 0.853 5.168 4.320 -0.008 0.000 0.290 4 A C -1.716 175.983 177.584 0.191 0.000 1.126 4 A CA -0.714 51.375 52.037 0.086 0.000 0.695 4 A CB 1.997 20.959 19.000 -0.063 0.000 1.290 4 A HN 0.399 nan 8.150 nan 0.000 0.414 5 V N -1.092 118.907 119.914 0.141 0.000 3.178 5 V HA 0.694 4.809 4.120 -0.008 0.000 0.302 5 V C -1.574 174.596 176.094 0.127 0.000 1.262 5 V CA -0.182 62.198 62.300 0.132 0.000 1.030 5 V CB 1.919 33.752 31.823 0.016 0.000 1.074 5 V HN 1.822 nan 8.190 nan 0.000 0.438 6 C N 4.732 124.105 119.300 0.122 0.000 2.642 6 C HA 0.745 5.200 4.460 -0.008 0.000 0.344 6 C C -0.971 174.042 174.990 0.039 0.000 1.110 6 C CA -0.346 58.730 59.018 0.097 0.000 1.298 6 C CB 0.765 28.621 27.740 0.193 0.000 1.827 6 C HN 0.813 nan 8.230 nan 0.000 0.467 7 V N 7.440 127.364 119.914 0.016 0.000 2.364 7 V HA 0.366 4.481 4.120 -0.008 0.000 0.272 7 V C 0.083 176.179 176.094 0.004 0.000 1.036 7 V CA -0.140 62.160 62.300 0.001 0.000 0.880 7 V CB 1.193 33.011 31.823 -0.008 0.000 0.991 7 V HN 0.735 nan 8.190 nan 0.000 0.460 8 L N 6.663 127.889 121.223 0.005 0.000 2.265 8 L HA 0.565 4.900 4.340 -0.008 0.000 0.288 8 L C 0.206 177.069 176.870 -0.012 0.000 1.058 8 L CA -0.119 54.724 54.840 0.004 0.000 0.809 8 L CB 0.670 42.741 42.059 0.021 0.000 1.179 8 L HN 0.550 nan 8.230 nan 0.000 0.429 9 K N 1.822 122.211 120.400 -0.019 0.000 2.477 9 K HA 0.716 5.031 4.320 -0.008 0.000 0.255 9 K C -0.045 176.537 176.600 -0.030 0.000 0.952 9 K CA -0.652 55.621 56.287 -0.023 0.000 0.826 9 K CB 2.757 35.245 32.500 -0.020 0.000 1.331 9 K HN 0.668 nan 8.250 nan 0.000 0.437 10 G N 0.426 109.208 108.800 -0.031 0.000 3.190 10 G HA2 0.070 4.025 3.960 -0.008 0.000 0.191 10 G HA3 0.070 4.025 3.960 -0.008 0.000 0.191 10 G C -0.638 174.247 174.900 -0.026 0.000 1.523 10 G CA -0.135 44.945 45.100 -0.033 0.000 0.842 10 G HN 0.648 nan 8.290 nan 0.000 0.782 11 D N -0.901 119.485 120.400 -0.023 0.000 2.623 11 D HA 0.452 5.087 4.640 -0.008 0.000 0.252 11 D C 1.102 177.393 176.300 -0.016 0.000 1.294 11 D CA 0.713 54.702 54.000 -0.017 0.000 0.824 11 D CB 0.543 41.335 40.800 -0.014 0.000 1.070 11 D HN 1.096 nan 8.370 nan 0.000 0.487 12 G N 1.019 109.808 108.800 -0.018 0.000 3.435 12 G HA2 -0.207 3.749 3.960 -0.008 0.000 0.197 12 G HA3 -0.207 3.749 3.960 -0.008 0.000 0.197 12 G C -1.398 173.490 174.900 -0.020 0.000 1.497 12 G CA 0.035 45.125 45.100 -0.017 0.000 1.043 12 G HN 0.298 nan 8.290 nan 0.000 0.466 13 P HA 0.241 nan 4.420 nan 0.000 0.215 13 P C 0.560 177.838 177.300 -0.035 0.000 1.157 13 P CA 1.097 64.183 63.100 -0.025 0.000 0.863 13 P CB 0.139 31.826 31.700 -0.021 0.000 0.787 14 V N 0.743 120.632 119.914 -0.042 0.000 2.398 14 V HA 0.311 4.426 4.120 -0.008 0.000 0.286 14 V C -0.176 175.891 176.094 -0.046 0.000 1.026 14 V CA -0.297 61.969 62.300 -0.056 0.000 0.868 14 V CB 1.160 32.940 31.823 -0.073 0.000 0.982 14 V HN 0.039 nan 8.190 nan 0.000 0.443 15 Q N 2.389 122.162 119.800 -0.045 0.000 2.379 15 Q HA 0.807 5.142 4.340 -0.008 0.000 0.278 15 Q C -0.229 175.749 176.000 -0.037 0.000 1.068 15 Q CA -0.642 55.140 55.803 -0.035 0.000 0.816 15 Q CB 2.919 31.639 28.738 -0.030 0.000 1.387 15 Q HN 0.952 nan 8.270 nan 0.000 0.413 16 G N 0.763 109.547 108.800 -0.028 0.000 2.550 16 G HA2 0.719 4.674 3.960 -0.008 0.000 0.293 16 G HA3 0.719 4.674 3.960 -0.008 0.000 0.293 16 G C -1.777 173.105 174.900 -0.030 0.000 1.402 16 G CA -0.567 44.513 45.100 -0.032 0.000 0.784 16 G HN 0.446 nan 8.290 nan 0.000 0.482 17 I N 0.803 121.343 120.570 -0.049 0.000 2.512 17 I HA 0.402 4.567 4.170 -0.008 0.000 0.287 17 I C -1.044 174.996 176.117 -0.128 0.000 1.069 17 I CA -0.729 60.528 61.300 -0.071 0.000 1.056 17 I CB 2.089 40.043 38.000 -0.077 0.000 1.229 17 I HN 0.147 nan 8.210 nan 0.000 0.429 18 I N 5.555 126.043 120.570 -0.137 0.000 2.436 18 I HA 0.389 4.554 4.170 -0.008 0.000 0.289 18 I C -0.485 175.376 176.117 -0.428 0.000 1.010 18 I CA -0.621 60.513 61.300 -0.276 0.000 1.098 18 I CB 1.760 39.678 38.000 -0.138 0.000 1.266 18 I HN 0.530 nan 8.210 nan 0.000 0.434 19 N N 5.749 123.969 118.700 -0.800 0.000 2.456 19 N HA 0.592 5.327 4.740 -0.008 0.000 0.296 19 N C -1.226 173.730 175.510 -0.923 0.000 1.102 19 N CA -0.268 52.245 53.050 -0.896 0.000 0.924 19 N CB 2.154 39.658 38.487 -1.638 0.000 1.186 19 N HN 0.226 nan 8.380 nan 0.000 0.492 20 F N 0.128 119.921 119.950 -0.262 0.000 2.540 20 F HA 0.382 4.903 4.527 -0.011 0.000 0.317 20 F C 0.454 176.338 175.800 0.139 0.000 1.104 20 F CA -0.737 57.267 58.000 0.008 0.000 0.913 20 F CB 2.046 41.055 39.000 0.014 0.000 1.170 20 F HN 0.301 nan 8.300 nan 0.000 0.450 21 E N 2.318 122.785 120.200 0.445 0.000 2.290 21 E HA 0.292 4.637 4.350 -0.008 0.000 0.274 21 E C -1.800 174.946 176.600 0.243 0.000 0.889 21 E CA -0.714 55.889 56.400 0.338 0.000 0.760 21 E CB 2.113 32.045 29.700 0.387 0.000 1.206 21 E HN 0.743 nan 8.360 nan 0.000 0.419 22 Q N 4.572 124.476 119.800 0.173 0.000 2.347 22 Q HA 0.214 4.549 4.340 -0.008 0.000 0.265 22 Q C 0.150 176.205 176.000 0.091 0.000 1.024 22 Q CA -0.290 55.589 55.803 0.126 0.000 0.731 22 Q CB 1.381 30.186 28.738 0.113 0.000 1.245 22 Q HN 0.611 nan 8.270 nan 0.000 0.472 23 K N 2.619 123.064 120.400 0.075 0.000 2.097 23 K HA -0.032 4.283 4.320 -0.008 0.000 0.205 23 K C -0.341 176.285 176.600 0.044 0.000 1.050 23 K CA 1.236 57.555 56.287 0.054 0.000 0.938 23 K CB 0.470 32.993 32.500 0.039 0.000 0.718 23 K HN 0.587 nan 8.250 nan 0.000 0.442 24 E N -0.017 120.208 120.200 0.042 0.000 2.367 24 E HA 0.085 4.430 4.350 -0.008 0.000 0.273 24 E C -1.298 175.322 176.600 0.033 0.000 0.903 24 E CA -0.682 55.738 56.400 0.033 0.000 0.764 24 E CB 1.950 31.665 29.700 0.025 0.000 1.252 24 E HN 0.170 nan 8.360 nan 0.000 0.446 25 S N 2.518 118.234 115.700 0.026 0.000 2.552 25 S HA -0.023 4.442 4.470 -0.008 0.000 0.289 25 S C 0.618 175.229 174.600 0.017 0.000 1.304 25 S CA 0.011 58.224 58.200 0.021 0.000 1.063 25 S CB 0.124 63.332 63.200 0.014 0.000 0.848 25 S HN 0.714 nan 8.310 nan 0.000 0.499 26 N N 0.834 119.544 118.700 0.016 0.000 2.828 26 N HA -0.124 4.611 4.740 -0.008 0.000 0.248 26 N C 0.318 175.841 175.510 0.022 0.000 1.044 26 N CA 1.343 54.398 53.050 0.009 0.000 0.851 26 N CB -1.682 36.800 38.487 -0.008 0.000 1.136 26 N HN 0.944 nan 8.380 nan 0.000 0.572 27 G N 0.390 109.211 108.800 0.035 0.000 2.511 27 G HA2 0.600 4.555 3.960 -0.008 0.000 0.316 27 G HA3 0.600 4.555 3.960 -0.008 0.000 0.316 27 G C -2.455 172.481 174.900 0.060 0.000 1.210 27 G CA -0.801 44.324 45.100 0.042 0.000 0.969 27 G HN -0.071 nan 8.290 nan 0.000 0.492 28 P HA 0.176 nan 4.420 nan 0.000 0.269 28 P C -0.490 176.873 177.300 0.105 0.000 1.209 28 P CA -0.167 62.980 63.100 0.079 0.000 0.776 28 P CB 1.154 32.892 31.700 0.064 0.000 0.876 29 V N 3.737 123.734 119.914 0.139 0.000 2.398 29 V HA 0.240 4.355 4.120 -0.008 0.000 0.286 29 V C 0.661 176.878 176.094 0.206 0.000 1.026 29 V CA -0.591 61.825 62.300 0.192 0.000 0.868 29 V CB 1.077 33.044 31.823 0.239 0.000 0.982 29 V HN 0.418 nan 8.190 nan 0.000 0.443 30 K N 3.382 123.918 120.400 0.227 0.000 2.276 30 K HA 0.626 4.941 4.320 -0.008 0.000 0.283 30 K C -0.974 175.843 176.600 0.362 0.000 1.044 30 K CA -0.375 56.061 56.287 0.248 0.000 0.944 30 K CB 1.647 34.246 32.500 0.166 0.000 1.012 30 K HN 0.466 nan 8.250 nan 0.000 0.472 31 V N 4.046 124.126 119.914 0.278 0.000 2.443 31 V HA 0.508 4.623 4.120 -0.008 0.000 0.293 31 V C -1.134 175.080 176.094 0.200 0.000 1.021 31 V CA -0.813 61.512 62.300 0.042 0.000 0.848 31 V CB 0.422 32.241 31.823 -0.006 0.000 0.998 31 V HN 0.946 nan 8.190 nan 0.000 0.424 32 W N 3.738 124.928 121.300 -0.184 0.000 3.213 32 W HA 0.921 5.579 4.660 -0.004 0.000 0.318 32 W C -0.173 176.280 176.519 -0.110 0.000 1.248 32 W CA -0.015 57.263 57.345 -0.112 0.000 1.187 32 W CB 1.276 30.694 29.460 -0.069 0.000 1.403 32 W HN 0.992 nan 8.180 nan 0.000 0.556 33 G N 0.545 109.308 108.800 -0.062 0.000 2.398 33 G HA2 0.429 4.384 3.960 -0.008 0.000 0.251 33 G HA3 0.429 4.384 3.960 -0.008 0.000 0.251 33 G C -1.630 173.237 174.900 -0.055 0.000 1.277 33 G CA -0.259 44.752 45.100 -0.149 0.000 0.927 33 G HN 1.012 nan 8.290 nan 0.000 0.477 34 S N -0.813 114.843 115.700 -0.073 0.000 2.548 34 S HA 0.779 5.244 4.470 -0.008 0.000 0.276 34 S C -1.022 173.535 174.600 -0.071 0.000 1.129 34 S CA -0.625 57.540 58.200 -0.058 0.000 0.931 34 S CB 0.956 64.136 63.200 -0.034 0.000 1.068 34 S HN 0.670 nan 8.310 nan 0.000 0.480 35 I N 4.344 124.864 120.570 -0.084 0.000 2.545 35 I HA 0.522 4.687 4.170 -0.008 0.000 0.292 35 I C -0.338 175.728 176.117 -0.084 0.000 1.040 35 I CA -0.809 60.439 61.300 -0.086 0.000 1.068 35 I CB 2.181 40.112 38.000 -0.116 0.000 1.251 35 I HN 0.599 nan 8.210 nan 0.000 0.424 36 K N 2.838 123.195 120.400 -0.073 0.000 2.395 36 K HA 0.827 5.142 4.320 -0.008 0.000 0.245 36 K C 0.455 177.011 176.600 -0.073 0.000 1.017 36 K CA -0.433 55.815 56.287 -0.065 0.000 0.852 36 K CB 2.107 34.581 32.500 -0.044 0.000 1.311 36 K HN 0.755 nan 8.250 nan 0.000 0.452 37 G N 0.179 108.942 108.800 -0.062 0.000 2.157 37 G HA2 -0.204 3.751 3.960 -0.008 0.000 0.248 37 G HA3 -0.204 3.751 3.960 -0.008 0.000 0.248 37 G C -0.260 174.591 174.900 -0.081 0.000 0.979 37 G CA 0.217 45.282 45.100 -0.060 0.000 0.650 37 G HN 0.360 nan 8.290 nan 0.000 0.529 38 L N 1.318 122.470 121.223 -0.118 0.000 2.375 38 L HA 0.636 4.971 4.340 -0.008 0.000 0.268 38 L C 1.443 178.293 176.870 -0.035 0.000 1.058 38 L CA -0.408 54.317 54.840 -0.191 0.000 0.803 38 L CB 1.251 43.060 42.059 -0.416 0.000 1.212 38 L HN 0.317 nan 8.230 nan 0.000 0.451 39 T N -2.024 112.582 114.554 0.086 0.000 2.913 39 T HA 0.098 4.443 4.350 -0.008 0.000 0.297 39 T C 0.080 174.918 174.700 0.230 0.000 1.029 39 T CA -0.795 61.402 62.100 0.162 0.000 1.104 39 T CB 1.190 70.162 68.868 0.173 0.000 0.964 39 T HN 0.534 nan 8.240 nan 0.000 0.532 40 E N 1.198 121.466 120.200 0.113 0.000 2.481 40 E HA 0.353 4.698 4.350 -0.008 0.000 0.263 40 E C 0.796 177.443 176.600 0.078 0.000 0.992 40 E CA 1.514 57.966 56.400 0.085 0.000 0.938 40 E CB -0.047 29.677 29.700 0.040 0.000 0.933 40 E HN 1.172 nan 8.360 nan 0.000 0.453 41 G N 2.682 111.520 108.800 0.062 0.000 2.396 41 G HA2 -0.167 3.788 3.960 -0.008 0.000 0.254 41 G HA3 -0.167 3.788 3.960 -0.008 0.000 0.254 41 G C -0.843 174.039 174.900 -0.030 0.000 1.248 41 G CA -0.344 44.752 45.100 -0.007 0.000 1.033 41 G HN 0.540 nan 8.290 nan 0.000 0.502 42 L N 1.504 122.649 121.223 -0.131 0.000 2.349 42 L HA 0.550 4.885 4.340 -0.008 0.000 0.275 42 L C 0.212 176.871 176.870 -0.353 0.000 1.115 42 L CA -0.600 54.167 54.840 -0.122 0.000 0.820 42 L CB 0.975 42.991 42.059 -0.072 0.000 1.135 42 L HN 0.557 nan 8.230 nan 0.000 0.445 43 H N 1.718 120.790 119.070 0.004 0.000 2.759 43 H HA 0.227 4.779 4.556 -0.006 0.000 0.354 43 H C -0.000 175.357 175.328 0.050 0.000 1.074 43 H CA -0.688 55.378 56.048 0.031 0.000 1.226 43 H CB 2.000 31.772 29.762 0.018 0.000 1.648 43 H HN 0.757 nan 8.280 nan 0.000 0.529 44 G N 1.418 110.312 108.800 0.157 0.000 2.484 44 G HA2 0.175 4.130 3.960 -0.008 0.000 0.235 44 G HA3 0.175 4.130 3.960 -0.008 0.000 0.235 44 G C -0.991 173.973 174.900 0.107 0.000 1.282 44 G CA 0.235 45.358 45.100 0.039 0.000 0.857 44 G HN 0.380 nan 8.290 nan 0.000 0.571 45 F N 1.869 121.654 119.950 -0.274 0.000 2.730 45 F HA 0.434 4.954 4.527 -0.011 0.000 0.335 45 F C -0.516 175.253 175.800 -0.051 0.000 1.212 45 F CA -0.976 56.961 58.000 -0.105 0.000 1.016 45 F CB 1.073 40.079 39.000 0.010 0.000 1.290 45 F HN 0.626 nan 8.300 nan 0.000 0.495 46 H N 3.446 122.511 119.070 -0.009 0.000 2.768 46 H HA 0.653 5.204 4.556 -0.008 0.000 0.371 46 H C -1.149 174.120 175.328 -0.098 0.000 1.151 46 H CA -1.498 54.490 56.048 -0.101 0.000 1.165 46 H CB 2.446 32.106 29.762 -0.171 0.000 1.722 46 H HN 0.234 nan 8.280 nan 0.000 0.543 47 V N 3.686 123.615 119.914 0.025 0.000 2.385 47 V HA 0.068 4.183 4.120 -0.008 0.000 0.269 47 V C 0.293 176.403 176.094 0.027 0.000 1.043 47 V CA -0.325 61.993 62.300 0.030 0.000 0.906 47 V CB -0.017 31.819 31.823 0.021 0.000 0.995 47 V HN 0.731 nan 8.190 nan 0.000 0.467 48 H N 2.843 121.906 119.070 -0.010 0.000 2.488 48 H HA 0.219 4.772 4.556 -0.005 0.000 0.347 48 H C 0.900 176.150 175.328 -0.130 0.000 1.174 48 H CA -0.361 55.686 56.048 -0.002 0.000 1.307 48 H CB 2.204 31.997 29.762 0.052 0.000 1.517 48 H HN 0.732 nan 8.280 nan 0.000 0.554 49 E N 1.820 121.930 120.200 -0.149 0.000 2.077 49 E HA -0.105 4.240 4.350 -0.008 0.000 0.193 49 E C -0.455 175.773 176.600 -0.620 0.000 0.989 49 E CA 1.020 57.117 56.400 -0.505 0.000 0.800 49 E CB 0.280 29.461 29.700 -0.866 0.000 0.746 49 E HN 0.234 nan 8.360 nan 0.000 0.452 50 F N -0.606 119.348 119.950 0.007 0.000 2.458 50 F HA 0.401 4.922 4.527 -0.010 0.000 0.336 50 F C 0.972 176.751 175.800 -0.036 0.000 1.114 50 F CA -0.883 57.102 58.000 -0.025 0.000 0.987 50 F CB 1.792 40.791 39.000 -0.001 0.000 1.130 50 F HN -0.137 nan 8.300 nan 0.000 0.458 51 G N 1.332 110.207 108.800 0.124 0.000 3.392 51 G HA2 0.045 4.000 3.960 -0.008 0.000 0.247 51 G HA3 0.045 4.000 3.960 -0.008 0.000 0.247 51 G C -0.595 174.336 174.900 0.051 0.000 1.161 51 G CA -0.059 45.067 45.100 0.044 0.000 1.739 51 G HN 0.492 nan 8.290 nan 0.000 0.619 52 D N 0.195 120.645 120.400 0.083 0.000 2.453 52 D HA 0.129 4.764 4.640 -0.008 0.000 0.238 52 D C 0.139 176.455 176.300 0.026 0.000 1.088 52 D CA -0.719 53.306 54.000 0.042 0.000 0.854 52 D CB 1.027 41.845 40.800 0.031 0.000 1.076 52 D HN 0.064 nan 8.370 nan 0.000 0.533 53 N N 1.879 120.582 118.700 0.004 0.000 2.273 53 N HA -0.021 4.714 4.740 -0.008 0.000 0.231 53 N C 1.282 176.787 175.510 -0.010 0.000 1.134 53 N CA 0.263 53.309 53.050 -0.005 0.000 0.856 53 N CB 0.371 38.852 38.487 -0.011 0.000 1.068 53 N HN 0.373 nan 8.380 nan 0.000 0.510 54 T N -3.636 110.911 114.554 -0.011 0.000 2.915 54 T HA 0.021 4.366 4.350 -0.008 0.000 0.269 54 T C 1.156 175.848 174.700 -0.013 0.000 1.071 54 T CA 0.864 62.955 62.100 -0.015 0.000 1.132 54 T CB -0.077 68.778 68.868 -0.020 0.000 0.878 54 T HN 0.133 nan 8.240 nan 0.000 0.479 55 A N 0.719 123.532 122.820 -0.010 0.000 2.965 55 A HA 0.741 5.056 4.320 -0.008 0.000 0.304 55 A C 1.284 178.862 177.584 -0.010 0.000 1.214 55 A CA -0.011 52.021 52.037 -0.009 0.000 0.977 55 A CB -1.000 17.997 19.000 -0.006 0.000 1.127 55 A HN 1.089 nan 8.150 nan 0.000 0.572 56 G N -0.644 108.148 108.800 -0.014 0.000 2.564 56 G HA2 -0.352 3.603 3.960 -0.008 0.000 0.273 56 G HA3 -0.352 3.603 3.960 -0.008 0.000 0.273 56 G C 1.042 175.925 174.900 -0.028 0.000 1.242 56 G CA 0.121 45.208 45.100 -0.021 0.000 0.951 56 G HN 0.857 nan 8.290 nan 0.000 0.564 57 c N 1.170 119.743 118.600 -0.044 0.000 2.456 57 c HA 0.131 4.696 4.570 -0.008 0.000 0.279 57 c C 3.161 177.215 174.090 -0.061 0.000 1.427 57 c CA 2.066 58.350 56.329 -0.074 0.000 1.778 57 c CB -1.810 40.629 42.510 -0.118 0.000 1.842 57 c HN 1.040 nan 8.230 nan 0.000 0.531 58 T N 0.129 114.668 114.554 -0.026 0.000 2.915 58 T HA -0.122 4.224 4.350 -0.008 0.000 0.269 58 T C 1.556 176.274 174.700 0.030 0.000 1.071 58 T CA 1.703 63.805 62.100 0.003 0.000 1.132 58 T CB -0.517 68.356 68.868 0.009 0.000 0.878 58 T HN 0.638 nan 8.240 nan 0.000 0.479 59 S N 1.118 116.834 115.700 0.027 0.000 2.593 59 S HA 0.518 4.984 4.470 -0.008 0.000 0.217 59 S C 2.017 176.689 174.600 0.121 0.000 0.966 59 S CA 0.084 58.315 58.200 0.052 0.000 0.914 59 S CB -0.273 62.937 63.200 0.017 0.000 0.776 59 S HN 0.630 nan 8.310 nan 0.000 0.523 60 A N 1.431 124.314 122.820 0.105 0.000 2.209 60 A HA 0.510 4.825 4.320 -0.008 0.000 0.212 60 A C 1.579 179.344 177.584 0.301 0.000 1.158 60 A CA 0.584 52.717 52.037 0.160 0.000 0.742 60 A CB -1.232 17.775 19.000 0.011 0.000 0.790 60 A HN 1.354 nan 8.150 nan 0.000 0.472 61 G N -0.760 108.239 108.800 0.332 0.000 2.642 61 G HA2 -0.164 3.791 3.960 -0.008 0.000 0.231 61 G HA3 -0.164 3.791 3.960 -0.008 0.000 0.231 61 G C -2.512 172.588 174.900 0.333 0.000 1.338 61 G CA -0.211 45.109 45.100 0.366 0.000 0.883 61 G HN 0.479 nan 8.290 nan 0.000 0.570 62 P HA 0.287 nan 4.420 nan 0.000 0.293 62 P C -0.108 177.140 177.300 -0.086 0.000 1.304 62 P CA -0.485 62.642 63.100 0.045 0.000 0.767 62 P CB 0.296 31.950 31.700 -0.077 0.000 1.247 63 H N -1.083 117.707 119.070 -0.466 0.000 2.897 63 H HA 0.022 4.572 4.556 -0.009 0.000 0.347 63 H C 0.078 175.192 175.328 -0.357 0.000 1.068 63 H CA -0.611 55.109 56.048 -0.547 0.000 1.426 63 H CB -0.048 29.410 29.762 -0.508 0.000 1.410 63 H HN 0.282 nan 8.280 nan 0.000 0.597 64 F N 3.564 123.357 119.950 -0.262 0.000 2.571 64 F HA -0.026 4.497 4.527 -0.007 0.000 0.384 64 F C 0.222 175.883 175.800 -0.232 0.000 1.058 64 F CA -0.284 57.568 58.000 -0.247 0.000 1.200 64 F CB -0.069 38.811 39.000 -0.200 0.000 1.077 64 F HN 0.529 nan 8.300 nan 0.000 0.558 65 N N 7.513 125.914 118.700 -0.498 0.000 2.725 65 N HA 0.248 4.983 4.740 -0.008 0.000 0.225 65 N C -2.273 173.036 175.510 -0.335 0.000 1.465 65 N CA -1.052 51.733 53.050 -0.442 0.000 0.830 65 N CB 0.444 38.665 38.487 -0.444 0.000 1.460 65 N HN 0.217 nan 8.380 nan 0.000 0.538 66 P HA -0.030 nan 4.420 nan 0.000 0.222 66 P C 0.805 178.044 177.300 -0.101 0.000 1.147 66 P CA 0.815 63.794 63.100 -0.201 0.000 0.790 66 P CB 0.586 32.172 31.700 -0.190 0.000 0.780 67 L N -1.037 120.120 121.223 -0.109 0.000 2.700 67 L HA 0.179 4.514 4.340 -0.008 0.000 0.234 67 L C 0.258 177.106 176.870 -0.036 0.000 1.156 67 L CA -0.109 54.703 54.840 -0.048 0.000 0.946 67 L CB -0.472 41.570 42.059 -0.028 0.000 1.216 67 L HN -0.160 nan 8.230 nan 0.000 0.493 68 S N 0.737 116.407 115.700 -0.048 0.000 3.631 68 S HA -0.177 4.288 4.470 -0.008 0.000 0.366 68 S C 0.536 175.146 174.600 0.016 0.000 0.993 68 S CA 0.628 58.816 58.200 -0.021 0.000 1.167 68 S CB -1.230 61.961 63.200 -0.015 0.000 0.909 68 S HN 0.488 nan 8.310 nan 0.000 0.478 69 R N 0.787 121.317 120.500 0.049 0.000 2.546 69 R HA 0.425 4.760 4.340 -0.008 0.000 0.266 69 R C 0.488 176.848 176.300 0.099 0.000 1.086 69 R CA -0.690 55.441 56.100 0.051 0.000 1.160 69 R CB 0.641 30.948 30.300 0.010 0.000 1.138 69 R HN 0.247 nan 8.270 nan 0.000 0.567 70 K N 0.921 121.307 120.400 -0.024 0.000 2.202 70 K HA 0.053 4.368 4.320 -0.008 0.000 0.264 70 K C -0.072 176.267 176.600 -0.435 0.000 1.010 70 K CA -0.377 55.855 56.287 -0.092 0.000 0.940 70 K CB 0.482 32.940 32.500 -0.070 0.000 0.983 70 K HN 0.456 nan 8.250 nan 0.000 0.475 71 H N -0.298 118.390 119.070 -0.638 0.000 2.897 71 H HA 0.224 4.775 4.556 -0.008 0.000 0.347 71 H C 0.038 175.157 175.328 -0.348 0.000 1.068 71 H CA 1.117 56.708 56.048 -0.762 0.000 1.426 71 H CB 0.587 30.138 29.762 -0.353 0.000 1.410 71 H HN 0.690 nan 8.280 nan 0.000 0.597 72 G N 1.860 110.154 108.800 -0.844 0.000 2.788 72 G HA2 0.486 4.441 3.960 -0.008 0.000 0.293 72 G HA3 0.486 4.441 3.960 -0.008 0.000 0.293 72 G C -0.379 174.240 174.900 -0.467 0.000 1.392 72 G CA -0.558 44.251 45.100 -0.484 0.000 0.810 72 G HN 0.884 nan 8.290 nan 0.000 0.508 73 G N -0.587 108.085 108.800 -0.213 0.000 2.572 73 G HA2 0.504 4.459 3.960 -0.008 0.000 0.261 73 G HA3 0.504 4.459 3.960 -0.008 0.000 0.261 73 G C -0.787 174.059 174.900 -0.090 0.000 1.197 73 G CA -0.739 44.294 45.100 -0.111 0.000 0.870 73 G HN 0.354 nan 8.290 nan 0.000 0.548 74 P HA -0.068 nan 4.420 nan 0.000 0.220 74 P C 1.008 178.303 177.300 -0.008 0.000 1.148 74 P CA 1.181 64.277 63.100 -0.007 0.000 0.803 74 P CB 0.307 32.031 31.700 0.041 0.000 0.782 75 K N -0.668 119.726 120.400 -0.009 0.000 2.444 75 K HA 0.068 4.383 4.320 -0.008 0.000 0.193 75 K C 0.186 176.774 176.600 -0.021 0.000 1.024 75 K CA -0.021 56.262 56.287 -0.007 0.000 1.077 75 K CB -0.044 32.455 32.500 -0.000 0.000 0.833 75 K HN 0.174 nan 8.250 nan 0.000 0.517 76 D N 1.571 121.947 120.400 -0.042 0.000 2.302 76 D HA 0.014 4.649 4.640 -0.008 0.000 0.248 76 D C 1.070 177.341 176.300 -0.049 0.000 1.094 76 D CA 0.025 53.994 54.000 -0.052 0.000 0.897 76 D CB 1.264 42.015 40.800 -0.082 0.000 1.200 76 D HN -0.059 nan 8.370 nan 0.000 0.429 77 E N 0.975 121.152 120.200 -0.038 0.000 2.072 77 E HA -0.158 4.187 4.350 -0.008 0.000 0.191 77 E C 0.282 176.855 176.600 -0.045 0.000 0.985 77 E CA 0.786 57.168 56.400 -0.030 0.000 0.801 77 E CB 0.192 29.880 29.700 -0.021 0.000 0.750 77 E HN 0.527 nan 8.360 nan 0.000 0.452 78 E N 1.273 121.437 120.200 -0.061 0.000 2.001 78 E HA 0.121 4.466 4.350 -0.008 0.000 0.279 78 E C -0.417 176.099 176.600 -0.140 0.000 1.045 78 E CA -0.264 56.086 56.400 -0.082 0.000 0.833 78 E CB 0.191 29.848 29.700 -0.073 0.000 1.077 78 E HN 0.051 nan 8.360 nan 0.000 0.397 79 R N 2.139 122.546 120.500 -0.154 0.000 2.764 79 R HA 0.412 4.747 4.340 -0.008 0.000 0.270 79 R C -0.820 175.369 176.300 -0.186 0.000 1.014 79 R CA -0.952 55.000 56.100 -0.246 0.000 0.904 79 R CB 0.823 31.006 30.300 -0.195 0.000 1.236 79 R HN 0.347 nan 8.270 nan 0.000 0.466 80 H N -0.298 118.687 119.070 -0.142 0.000 2.690 80 H HA 0.056 4.608 4.556 -0.008 0.000 0.365 80 H C 1.142 176.341 175.328 -0.216 0.000 1.142 80 H CA -0.589 55.363 56.048 -0.160 0.000 1.417 80 H CB 1.418 31.145 29.762 -0.058 0.000 1.446 80 H HN 0.269 nan 8.280 nan 0.000 0.599 81 V N 2.296 122.070 119.914 -0.233 0.000 2.392 81 V HA -0.222 3.893 4.120 -0.008 0.000 0.249 81 V C 2.293 178.332 176.094 -0.092 0.000 1.059 81 V CA 2.308 64.403 62.300 -0.340 0.000 1.051 81 V CB -0.723 30.624 31.823 -0.794 0.000 0.658 81 V HN 1.068 nan 8.190 nan 0.000 0.455 82 G N -0.641 108.146 108.800 -0.022 0.000 2.848 82 G HA2 -0.076 3.879 3.960 -0.008 0.000 0.208 82 G HA3 -0.076 3.879 3.960 -0.008 0.000 0.208 82 G C 0.191 175.100 174.900 0.015 0.000 1.152 82 G CA -0.028 45.092 45.100 0.033 0.000 0.789 82 G HN 0.462 nan 8.290 nan 0.000 0.531 83 D N 1.274 121.691 120.400 0.028 0.000 2.517 83 D HA 0.263 4.898 4.640 -0.008 0.000 0.220 83 D C 0.711 177.062 176.300 0.084 0.000 1.158 83 D CA 0.059 54.086 54.000 0.044 0.000 0.992 83 D CB 0.630 41.358 40.800 -0.119 0.000 1.058 83 D HN 0.168 nan 8.370 nan 0.000 0.516 84 L N 0.448 121.766 121.223 0.159 0.000 2.456 84 L HA 0.355 4.691 4.340 -0.008 0.000 0.257 84 L C 1.312 178.321 176.870 0.232 0.000 1.162 84 L CA -0.904 54.050 54.840 0.191 0.000 0.808 84 L CB 0.874 43.060 42.059 0.213 0.000 1.136 84 L HN 0.096 nan 8.230 nan 0.000 0.466 85 R N 1.548 122.176 120.500 0.214 0.000 2.640 85 R HA -0.013 4.322 4.340 -0.008 0.000 0.270 85 R C -0.124 176.294 176.300 0.196 0.000 1.024 85 R CA -0.414 55.786 56.100 0.166 0.000 1.085 85 R CB 0.280 30.653 30.300 0.121 0.000 0.963 85 R HN 0.570 nan 8.270 nan 0.000 0.426 86 N N 1.905 120.685 118.700 0.133 0.000 2.345 86 N HA -0.052 4.684 4.740 -0.008 0.000 0.243 86 N C -0.115 175.402 175.510 0.011 0.000 1.246 86 N CA 0.249 53.357 53.050 0.096 0.000 0.863 86 N CB 0.796 39.320 38.487 0.061 0.000 1.096 86 N HN 0.414 nan 8.380 nan 0.000 0.446 87 V N -0.533 119.340 119.914 -0.068 0.000 2.716 87 V HA 0.565 4.681 4.120 -0.008 0.000 0.304 87 V C 0.326 176.401 176.094 -0.032 0.000 1.053 87 V CA -0.513 61.690 62.300 -0.162 0.000 0.984 87 V CB 1.653 33.223 31.823 -0.422 0.000 1.021 87 V HN 0.504 nan 8.190 nan 0.000 0.467 88 T N 3.726 118.258 114.554 -0.036 0.000 2.770 88 T HA 0.734 5.079 4.350 -0.008 0.000 0.283 88 T C 0.046 174.754 174.700 0.015 0.000 0.988 88 T CA 0.150 62.257 62.100 0.012 0.000 0.957 88 T CB 1.108 69.974 68.868 -0.004 0.000 0.930 88 T HN 1.317 nan 8.240 nan 0.000 0.443 89 A N 3.596 126.459 122.820 0.072 0.000 2.309 89 A HA 0.615 4.930 4.320 -0.008 0.000 0.298 89 A C 0.423 178.026 177.584 0.031 0.000 1.165 89 A CA -0.853 51.208 52.037 0.040 0.000 0.821 89 A CB 0.279 19.320 19.000 0.068 0.000 1.102 89 A HN 0.866 nan 8.150 nan 0.000 0.500 90 D N 1.312 121.717 120.400 0.009 0.000 2.440 90 D HA 0.064 4.699 4.640 -0.008 0.000 0.269 90 D C 1.103 177.410 176.300 0.012 0.000 1.249 90 D CA -0.065 53.940 54.000 0.008 0.000 1.055 90 D CB 0.349 41.149 40.800 -0.000 0.000 1.104 90 D HN 0.539 nan 8.370 nan 0.000 0.561 91 K N -1.204 119.201 120.400 0.008 0.000 2.360 91 K HA -0.108 4.207 4.320 -0.008 0.000 0.201 91 K C 0.095 176.699 176.600 0.007 0.000 1.046 91 K CA 1.107 57.399 56.287 0.009 0.000 0.945 91 K CB -0.145 32.359 32.500 0.006 0.000 0.750 91 K HN 0.243 nan 8.250 nan 0.000 0.464 92 D N 0.344 120.746 120.400 0.002 0.000 2.363 92 D HA 0.084 4.719 4.640 -0.008 0.000 0.214 92 D C 0.709 177.005 176.300 -0.007 0.000 1.093 92 D CA 0.716 54.715 54.000 -0.002 0.000 0.837 92 D CB 0.957 41.754 40.800 -0.005 0.000 0.948 92 D HN 0.511 nan 8.370 nan 0.000 0.507 93 G N 0.656 109.453 108.800 -0.005 0.000 2.141 93 G HA2 -0.252 3.703 3.960 -0.008 0.000 0.242 93 G HA3 -0.252 3.703 3.960 -0.008 0.000 0.242 93 G C 0.211 175.088 174.900 -0.038 0.000 0.982 93 G CA 0.017 45.107 45.100 -0.016 0.000 0.662 93 G HN 0.250 nan 8.290 nan 0.000 0.527 94 V N 0.676 120.572 119.914 -0.030 0.000 2.398 94 V HA 0.800 4.915 4.120 -0.008 0.000 0.286 94 V C 0.569 176.638 176.094 -0.042 0.000 1.026 94 V CA -0.252 62.024 62.300 -0.041 0.000 0.868 94 V CB 1.638 33.444 31.823 -0.028 0.000 0.982 94 V HN 1.146 nan 8.190 nan 0.000 0.443 95 A N 3.339 126.119 122.820 -0.068 0.000 2.271 95 A HA 0.624 4.940 4.320 -0.008 0.000 0.317 95 A C -0.455 177.083 177.584 -0.076 0.000 1.245 95 A CA -0.578 51.412 52.037 -0.078 0.000 0.857 95 A CB 0.298 19.221 19.000 -0.129 0.000 1.175 95 A HN 0.757 nan 8.150 nan 0.000 0.512 96 D N 2.864 123.233 120.400 -0.051 0.000 2.456 96 D HA 0.306 4.941 4.640 -0.008 0.000 0.219 96 D C -0.160 176.120 176.300 -0.033 0.000 1.126 96 D CA 0.188 54.171 54.000 -0.029 0.000 0.890 96 D CB 1.340 42.137 40.800 -0.005 0.000 1.025 96 D HN 0.196 nan 8.370 nan 0.000 0.511 97 V N 1.704 121.587 119.914 -0.052 0.000 2.530 97 V HA 0.323 4.438 4.120 -0.008 0.000 0.282 97 V C 0.648 176.767 176.094 0.041 0.000 1.048 97 V CA 0.023 62.278 62.300 -0.076 0.000 0.997 97 V CB 1.445 33.163 31.823 -0.176 0.000 0.987 97 V HN 0.472 nan 8.190 nan 0.000 0.477 98 S N 5.912 121.637 115.700 0.041 0.000 2.609 98 S HA 0.642 5.107 4.470 -0.008 0.000 0.250 98 S C -1.135 173.507 174.600 0.070 0.000 1.112 98 S CA -0.452 57.799 58.200 0.085 0.000 1.102 98 S CB 0.153 63.381 63.200 0.046 0.000 1.124 98 S HN 0.545 nan 8.310 nan 0.000 0.460 99 I N 2.854 123.489 120.570 0.108 0.000 2.730 99 I HA 0.513 4.678 4.170 -0.008 0.000 0.298 99 I C -0.444 175.743 176.117 0.118 0.000 1.089 99 I CA -0.660 60.706 61.300 0.110 0.000 1.041 99 I CB 2.426 40.519 38.000 0.155 0.000 1.235 99 I HN 0.520 nan 8.210 nan 0.000 0.423 100 E N 4.339 124.597 120.200 0.096 0.000 2.199 100 E HA 0.300 4.645 4.350 -0.008 0.000 0.265 100 E C -1.722 174.939 176.600 0.101 0.000 0.882 100 E CA -0.520 55.938 56.400 0.097 0.000 0.759 100 E CB 1.595 31.333 29.700 0.062 0.000 1.148 100 E HN 0.459 nan 8.360 nan 0.000 0.412 101 D N 2.500 122.973 120.400 0.121 0.000 2.757 101 D HA 0.208 4.843 4.640 -0.008 0.000 0.249 101 D C -0.549 175.819 176.300 0.113 0.000 1.168 101 D CA -0.452 53.618 54.000 0.116 0.000 0.870 101 D CB 2.082 42.966 40.800 0.140 0.000 1.411 101 D HN 0.340 nan 8.370 nan 0.000 0.525 102 S N 1.863 117.618 115.700 0.092 0.000 2.557 102 S HA 0.089 4.554 4.470 -0.008 0.000 0.223 102 S C 1.499 176.163 174.600 0.107 0.000 0.969 102 S CA -0.229 58.023 58.200 0.088 0.000 0.927 102 S CB 0.727 63.964 63.200 0.063 0.000 0.806 102 S HN 0.415 nan 8.310 nan 0.000 0.489 103 V N 1.782 121.770 119.914 0.123 0.000 2.690 103 V HA 0.236 4.351 4.120 -0.008 0.000 0.240 103 V C 1.051 177.284 176.094 0.231 0.000 1.078 103 V CA 0.224 62.627 62.300 0.172 0.000 1.102 103 V CB -0.322 31.551 31.823 0.084 0.000 0.800 103 V HN 0.548 nan 8.190 nan 0.000 0.479 104 I N -0.764 119.900 120.570 0.157 0.000 3.112 104 I HA 0.424 4.589 4.170 -0.008 0.000 0.284 104 I C 0.174 176.405 176.117 0.190 0.000 1.227 104 I CA 0.638 62.044 61.300 0.176 0.000 1.369 104 I CB 0.579 38.673 38.000 0.158 0.000 1.376 104 I HN 0.162 nan 8.210 nan 0.000 0.608 105 S N 2.538 118.344 115.700 0.178 0.000 2.607 105 S HA 0.563 5.028 4.470 -0.008 0.000 0.273 105 S C -0.119 174.522 174.600 0.068 0.000 1.148 105 S CA -0.912 57.365 58.200 0.128 0.000 0.833 105 S CB 1.597 64.875 63.200 0.129 0.000 1.130 105 S HN 0.694 nan 8.310 nan 0.000 0.470 106 L N 2.282 123.533 121.223 0.046 0.000 2.700 106 L HA 0.377 4.712 4.340 -0.008 0.000 0.234 106 L C 0.328 177.202 176.870 0.008 0.000 1.156 106 L CA -0.100 54.741 54.840 0.001 0.000 0.946 106 L CB -0.004 42.062 42.059 0.010 0.000 1.216 106 L HN 0.660 nan 8.230 nan 0.000 0.493 107 S N -1.849 113.869 115.700 0.028 0.000 2.656 107 S HA 0.841 5.306 4.470 -0.008 0.000 0.273 107 S C -0.013 174.611 174.600 0.040 0.000 1.168 107 S CA -0.187 58.027 58.200 0.025 0.000 0.817 107 S CB 2.048 65.259 63.200 0.019 0.000 1.146 107 S HN 0.305 nan 8.310 nan 0.000 0.475 108 G N 1.131 109.950 108.800 0.033 0.000 2.645 108 G HA2 -0.177 3.778 3.960 -0.008 0.000 0.239 108 G HA3 -0.177 3.778 3.960 -0.008 0.000 0.239 108 G C -0.074 174.874 174.900 0.079 0.000 1.331 108 G CA 0.448 45.569 45.100 0.034 0.000 0.890 108 G HN 0.788 nan 8.290 nan 0.000 0.572 109 D N -0.251 120.189 120.400 0.067 0.000 2.218 109 D HA -0.036 4.599 4.640 -0.008 0.000 0.204 109 D C 1.653 178.173 176.300 0.366 0.000 0.976 109 D CA 1.503 55.593 54.000 0.151 0.000 0.853 109 D CB -0.174 40.673 40.800 0.077 0.000 0.939 109 D HN 0.642 nan 8.370 nan 0.000 0.481 110 H N -0.844 118.302 119.070 0.126 0.000 2.519 110 H HA 0.169 4.720 4.556 -0.008 0.000 0.289 110 H C 0.373 175.868 175.328 0.279 0.000 1.040 110 H CA -0.822 55.349 56.048 0.205 0.000 1.165 110 H CB 0.332 30.148 29.762 0.089 0.000 1.462 110 H HN 0.014 nan 8.280 nan 0.000 0.555 111 C N 2.450 121.913 119.300 0.273 0.000 2.633 111 C HA 0.002 4.457 4.460 -0.008 0.000 0.415 111 C C 2.073 177.023 174.990 -0.067 0.000 1.393 111 C CA -0.134 58.932 59.018 0.081 0.000 1.700 111 C CB -1.314 26.440 27.740 0.023 0.000 2.541 111 C HN 0.687 nan 8.230 nan 0.000 0.603 112 I N 4.293 124.779 120.570 -0.140 0.000 3.956 112 I HA 0.349 4.514 4.170 -0.008 0.000 0.333 112 I C 0.536 176.458 176.117 -0.324 0.000 1.302 112 I CA -0.121 60.994 61.300 -0.308 0.000 1.122 112 I CB -0.300 37.546 38.000 -0.256 0.000 1.013 112 I HN 0.472 nan 8.210 nan 0.000 0.405 113 I N 3.494 123.916 120.570 -0.246 0.000 2.683 113 I HA 0.154 4.320 4.170 -0.008 0.000 0.286 113 I C 1.514 177.522 176.117 -0.183 0.000 1.175 113 I CA 1.416 62.591 61.300 -0.209 0.000 1.429 113 I CB 0.549 38.465 38.000 -0.141 0.000 1.371 113 I HN 0.540 nan 8.210 nan 0.000 0.569 114 G N 4.856 113.563 108.800 -0.156 0.000 2.179 114 G HA2 -0.238 3.717 3.960 -0.008 0.000 0.260 114 G HA3 -0.238 3.717 3.960 -0.008 0.000 0.260 114 G C 0.437 175.258 174.900 -0.131 0.000 0.977 114 G CA -0.205 44.825 45.100 -0.116 0.000 0.641 114 G HN 0.606 nan 8.290 nan 0.000 0.533 115 R N -0.626 119.755 120.500 -0.199 0.000 2.730 115 R HA 0.708 5.043 4.340 -0.008 0.000 0.228 115 R C -0.477 175.746 176.300 -0.127 0.000 1.312 115 R CA -0.284 55.693 56.100 -0.206 0.000 1.093 115 R CB 0.645 30.715 30.300 -0.383 0.000 1.583 115 R HN 0.113 nan 8.270 nan 0.000 0.535 116 T N 1.558 116.067 114.554 -0.076 0.000 2.792 116 T HA 0.305 4.650 4.350 -0.008 0.000 0.280 116 T C -0.987 173.709 174.700 -0.006 0.000 0.990 116 T CA -0.593 61.490 62.100 -0.027 0.000 0.960 116 T CB 1.151 70.021 68.868 0.004 0.000 0.939 116 T HN 0.144 nan 8.240 nan 0.000 0.439 117 L N 5.204 126.415 121.223 -0.020 0.000 2.312 117 L HA 0.715 5.050 4.340 -0.008 0.000 0.281 117 L C -0.957 175.897 176.870 -0.027 0.000 1.070 117 L CA -0.093 54.727 54.840 -0.033 0.000 0.805 117 L CB 0.883 42.937 42.059 -0.009 0.000 1.174 117 L HN 0.427 nan 8.230 nan 0.000 0.434 118 V N 5.487 125.389 119.914 -0.021 0.000 2.709 118 V HA 0.502 4.617 4.120 -0.008 0.000 0.308 118 V C -0.692 175.416 176.094 0.024 0.000 1.062 118 V CA -0.787 61.480 62.300 -0.056 0.000 0.901 118 V CB 1.960 33.678 31.823 -0.175 0.000 1.003 118 V HN 0.562 nan 8.190 nan 0.000 0.425 119 V N 4.528 124.453 119.914 0.019 0.000 2.513 119 V HA 0.617 4.732 4.120 -0.008 0.000 0.299 119 V C -0.572 175.494 176.094 -0.046 0.000 1.035 119 V CA -0.172 62.200 62.300 0.121 0.000 0.889 119 V CB 1.559 33.469 31.823 0.144 0.000 0.988 119 V HN 0.918 nan 8.190 nan 0.000 0.440 120 H N 3.289 122.416 119.070 0.096 0.000 2.651 120 H HA 0.331 4.884 4.556 -0.004 0.000 0.353 120 H C 0.570 176.029 175.328 0.217 0.000 1.178 120 H CA -0.065 56.051 56.048 0.112 0.000 1.224 120 H CB 2.199 32.011 29.762 0.083 0.000 1.702 120 H HN 0.849 nan 8.280 nan 0.000 0.550 121 E N 1.127 121.516 120.200 0.316 0.000 2.077 121 E HA -0.100 4.245 4.350 -0.008 0.000 0.193 121 E C -0.367 176.370 176.600 0.227 0.000 0.989 121 E CA 1.238 57.797 56.400 0.264 0.000 0.800 121 E CB 0.379 30.183 29.700 0.172 0.000 0.746 121 E HN 0.404 nan 8.360 nan 0.000 0.452 122 K N -0.758 119.726 120.400 0.141 0.000 2.378 122 K HA 0.560 4.876 4.320 -0.008 0.000 0.244 122 K C -0.946 175.634 176.600 -0.034 0.000 1.039 122 K CA -0.629 55.651 56.287 -0.012 0.000 0.863 122 K CB 1.655 34.168 32.500 0.020 0.000 1.326 122 K HN 0.030 nan 8.250 nan 0.000 0.460 123 A N 1.204 123.975 122.820 -0.082 0.000 2.498 123 A HA -0.000 4.315 4.320 -0.008 0.000 0.239 123 A C -0.105 177.494 177.584 0.025 0.000 1.068 123 A CA 0.072 52.089 52.037 -0.033 0.000 0.766 123 A CB -0.009 18.967 19.000 -0.040 0.000 1.003 123 A HN 0.683 nan 8.150 nan 0.000 0.497 124 D N 1.351 121.794 120.400 0.071 0.000 2.390 124 D HA 0.035 4.671 4.640 -0.008 0.000 0.249 124 D C 0.234 176.607 176.300 0.123 0.000 1.144 124 D CA 0.048 54.134 54.000 0.144 0.000 0.880 124 D CB 0.882 41.843 40.800 0.270 0.000 1.182 124 D HN 0.566 nan 8.370 nan 0.000 0.451 125 D N 3.819 124.288 120.400 0.114 0.000 2.336 125 D HA -0.067 4.568 4.640 -0.008 0.000 0.229 125 D C 1.259 177.621 176.300 0.102 0.000 1.061 125 D CA -0.069 53.981 54.000 0.084 0.000 0.875 125 D CB -0.531 40.300 40.800 0.052 0.000 0.904 125 D HN 0.578 nan 8.370 nan 0.000 0.525 126 L N -1.780 119.540 121.223 0.162 0.000 4.496 126 L HA -0.223 4.112 4.340 -0.008 0.000 0.419 126 L C 1.338 178.252 176.870 0.072 0.000 1.139 126 L CA 0.166 55.059 54.840 0.090 0.000 0.975 126 L CB -2.222 39.857 42.059 0.034 0.000 2.099 126 L HN 0.393 nan 8.230 nan 0.000 0.818 127 G N -0.927 107.994 108.800 0.203 0.000 2.148 127 G HA2 -0.293 3.662 3.960 -0.008 0.000 0.254 127 G HA3 -0.293 3.662 3.960 -0.008 0.000 0.254 127 G C 0.547 175.481 174.900 0.056 0.000 0.981 127 G CA 0.602 45.796 45.100 0.156 0.000 0.670 127 G HN 0.299 nan 8.290 nan 0.000 0.528 128 K N 0.282 120.710 120.400 0.047 0.000 2.514 128 K HA 0.348 4.663 4.320 -0.008 0.000 0.207 128 K C 1.841 178.453 176.600 0.020 0.000 1.035 128 K CA 0.400 56.700 56.287 0.022 0.000 1.113 128 K CB 0.610 33.119 32.500 0.015 0.000 0.846 128 K HN 0.364 nan 8.250 nan 0.000 0.491 129 G N 0.367 109.182 108.800 0.024 0.000 2.880 129 G HA2 0.113 4.068 3.960 -0.008 0.000 0.209 129 G HA3 0.113 4.068 3.960 -0.008 0.000 0.209 129 G C 0.915 175.820 174.900 0.009 0.000 1.157 129 G CA 0.324 45.433 45.100 0.016 0.000 0.779 129 G HN 0.359 nan 8.290 nan 0.000 0.539 130 G N -0.012 108.793 108.800 0.007 0.000 2.182 130 G HA2 -0.203 3.752 3.960 -0.008 0.000 0.248 130 G HA3 -0.203 3.752 3.960 -0.008 0.000 0.248 130 G C -0.053 174.847 174.900 0.001 0.000 1.042 130 G CA 0.454 45.555 45.100 0.003 0.000 0.775 130 G HN 1.183 nan 8.290 nan 0.000 0.501 131 N N -2.381 116.319 118.700 -0.000 0.000 2.732 131 N HA 0.586 5.321 4.740 -0.008 0.000 0.259 131 N C 0.422 175.928 175.510 -0.008 0.000 1.402 131 N CA -0.534 52.514 53.050 -0.004 0.000 0.829 131 N CB 0.516 39.000 38.487 -0.004 0.000 1.495 131 N HN -0.096 nan 8.380 nan 0.000 0.511 132 E N -0.248 119.947 120.200 -0.010 0.000 2.106 132 E HA -0.076 4.269 4.350 -0.008 0.000 0.192 132 E C 0.849 177.434 176.600 -0.025 0.000 0.984 132 E CA 1.086 57.478 56.400 -0.013 0.000 0.806 132 E CB 0.007 29.701 29.700 -0.011 0.000 0.750 132 E HN 0.548 nan 8.360 nan 0.000 0.458 133 E N 0.184 120.366 120.200 -0.029 0.000 2.150 133 E HA -0.132 4.213 4.350 -0.008 0.000 0.193 133 E C 2.068 178.623 176.600 -0.075 0.000 0.985 133 E CA 0.677 57.046 56.400 -0.052 0.000 0.814 133 E CB -0.337 29.339 29.700 -0.040 0.000 0.752 133 E HN 0.121 nan 8.360 nan 0.000 0.466 134 S N 0.661 116.335 115.700 -0.043 0.000 2.374 134 S HA -0.173 4.293 4.470 -0.008 0.000 0.227 134 S C 2.118 176.709 174.600 -0.015 0.000 1.037 134 S CA 2.233 60.415 58.200 -0.029 0.000 1.024 134 S CB -0.332 62.873 63.200 0.008 0.000 0.861 134 S HN 0.494 nan 8.310 nan 0.000 0.456 135 T N -1.893 112.656 114.554 -0.008 0.000 3.118 135 T HA 0.195 4.540 4.350 -0.008 0.000 0.260 135 T C 1.462 176.169 174.700 0.012 0.000 1.139 135 T CA 0.563 62.671 62.100 0.013 0.000 1.085 135 T CB -0.060 68.808 68.868 -0.001 0.000 0.934 135 T HN 0.399 nan 8.240 nan 0.000 0.518 136 K N 0.529 120.893 120.400 -0.062 0.000 2.325 136 K HA 0.120 4.435 4.320 -0.008 0.000 0.203 136 K C 2.224 178.622 176.600 -0.336 0.000 1.128 136 K CA 1.178 57.410 56.287 -0.093 0.000 0.931 136 K CB 0.504 32.939 32.500 -0.108 0.000 1.125 136 K HN 0.463 nan 8.250 nan 0.000 0.487 137 T N -3.852 110.408 114.554 -0.490 0.000 2.986 137 T HA 0.219 4.564 4.350 -0.008 0.000 0.264 137 T C 1.262 175.523 174.700 -0.731 0.000 0.964 137 T CA 0.570 62.255 62.100 -0.692 0.000 0.895 137 T CB 1.084 69.762 68.868 -0.317 0.000 1.163 137 T HN 0.301 nan 8.240 nan 0.000 0.517 138 G N 2.549 110.930 108.800 -0.698 0.000 2.184 138 G HA2 -0.329 3.626 3.960 -0.008 0.000 0.264 138 G HA3 -0.329 3.626 3.960 -0.008 0.000 0.264 138 G C 0.362 175.224 174.900 -0.063 0.000 0.975 138 G CA 0.106 45.050 45.100 -0.260 0.000 0.642 138 G HN 0.688 nan 8.290 nan 0.000 0.536 139 N N -1.759 116.891 118.700 -0.084 0.000 2.727 139 N HA -0.233 4.502 4.740 -0.008 0.000 0.249 139 N C 1.166 176.675 175.510 -0.001 0.000 1.048 139 N CA 1.446 54.480 53.050 -0.025 0.000 0.714 139 N CB -1.330 37.152 38.487 -0.009 0.000 0.959 139 N HN 1.608 nan 8.380 nan 0.000 0.544 140 A N -0.356 122.450 122.820 -0.025 0.000 2.278 140 A HA 0.499 4.814 4.320 -0.008 0.000 0.212 140 A C 1.535 179.173 177.584 0.089 0.000 1.213 140 A CA 1.193 53.211 52.037 -0.032 0.000 0.840 140 A CB -0.147 18.724 19.000 -0.216 0.000 0.866 140 A HN 1.134 nan 8.150 nan 0.000 0.489 141 G N 0.023 108.893 108.800 0.116 0.000 2.598 141 G HA2 -0.132 3.823 3.960 -0.008 0.000 0.244 141 G HA3 -0.132 3.823 3.960 -0.008 0.000 0.244 141 G C 0.396 175.478 174.900 0.304 0.000 1.302 141 G CA 0.153 45.356 45.100 0.171 0.000 0.903 141 G HN 1.739 nan 8.290 nan 0.000 0.575 142 S N -0.339 115.488 115.700 0.213 0.000 2.600 142 S HA 0.538 5.003 4.470 -0.008 0.000 0.265 142 S C 0.485 175.144 174.600 0.098 0.000 1.325 142 S CA 0.226 58.520 58.200 0.157 0.000 1.002 142 S CB 1.006 64.254 63.200 0.080 0.000 0.921 142 S HN 0.799 nan 8.310 nan 0.000 0.554 143 R N 1.514 121.982 120.500 -0.054 0.000 2.235 143 R HA 0.299 4.634 4.340 -0.008 0.000 0.338 143 R C 0.523 176.730 176.300 -0.155 0.000 1.087 143 R CA -0.245 55.685 56.100 -0.283 0.000 0.948 143 R CB 0.131 30.272 30.300 -0.264 0.000 1.099 143 R HN 0.647 nan 8.270 nan 0.000 0.483 144 L N 1.416 122.557 121.223 -0.137 0.000 2.179 144 L HA 0.133 4.468 4.340 -0.008 0.000 0.208 144 L C 0.852 177.677 176.870 -0.075 0.000 1.096 144 L CA 0.663 55.461 54.840 -0.070 0.000 0.779 144 L CB 0.023 42.053 42.059 -0.049 0.000 0.922 144 L HN 0.603 nan 8.230 nan 0.000 0.443 145 A N -1.177 121.587 122.820 -0.093 0.000 2.605 145 A HA 0.600 4.915 4.320 -0.008 0.000 0.294 145 A C -1.178 176.364 177.584 -0.070 0.000 1.062 145 A CA -0.547 51.451 52.037 -0.066 0.000 0.682 145 A CB 1.134 20.107 19.000 -0.045 0.000 1.278 145 A HN 0.221 nan 8.150 nan 0.000 0.410 146 c N -0.849 117.719 118.600 -0.052 0.000 3.321 146 c HA 1.063 5.628 4.570 -0.008 0.000 0.329 146 c C 0.104 174.179 174.090 -0.025 0.000 1.394 146 c CA -0.039 56.261 56.329 -0.047 0.000 1.291 146 c CB 1.215 43.674 42.510 -0.085 0.000 1.606 146 c HN 2.543 nan 8.230 nan 0.000 0.463 147 G N -0.236 108.555 108.800 -0.016 0.000 2.646 147 G HA2 0.626 4.581 3.960 -0.008 0.000 0.291 147 G HA3 0.626 4.581 3.960 -0.008 0.000 0.291 147 G C -1.683 173.209 174.900 -0.014 0.000 1.445 147 G CA -0.475 44.619 45.100 -0.010 0.000 0.814 147 G HN 1.296 nan 8.290 nan 0.000 0.495 148 V N 0.965 120.868 119.914 -0.019 0.000 2.583 148 V HA 0.319 4.434 4.120 -0.008 0.000 0.287 148 V C 0.481 176.548 176.094 -0.045 0.000 1.051 148 V CA -0.328 61.952 62.300 -0.035 0.000 1.010 148 V CB 1.297 33.101 31.823 -0.031 0.000 0.988 148 V HN 0.525 nan 8.190 nan 0.000 0.478 149 I N 4.221 124.736 120.570 -0.091 0.000 2.379 149 I HA 0.437 4.602 4.170 -0.008 0.000 0.290 149 I C 0.949 176.992 176.117 -0.123 0.000 1.063 149 I CA 0.462 61.679 61.300 -0.138 0.000 1.351 149 I CB 0.700 38.510 38.000 -0.317 0.000 1.410 149 I HN 0.736 nan 8.210 nan 0.000 0.505 150 G N 6.544 115.300 108.800 -0.074 0.000 2.432 150 G HA2 0.663 4.618 3.960 -0.008 0.000 0.331 150 G HA3 0.663 4.618 3.960 -0.008 0.000 0.331 150 G C -0.392 174.482 174.900 -0.044 0.000 1.170 150 G CA -0.802 44.267 45.100 -0.053 0.000 0.943 150 G HN 0.485 nan 8.290 nan 0.000 0.483 151 I N 1.197 121.746 120.570 -0.036 0.000 2.618 151 I HA 0.317 4.482 4.170 -0.008 0.000 0.284 151 I C 0.896 177.013 176.117 0.000 0.000 1.146 151 I CA 0.231 61.520 61.300 -0.018 0.000 1.425 151 I CB 0.994 38.984 38.000 -0.015 0.000 1.383 151 I HN 0.491 nan 8.210 nan 0.000 0.562 152 A N 6.242 129.072 122.820 0.017 0.000 2.354 152 A HA 0.493 4.808 4.320 -0.008 0.000 0.321 152 A C -0.361 177.242 177.584 0.032 0.000 1.125 152 A CA -0.602 51.450 52.037 0.025 0.000 0.799 152 A CB 1.425 20.446 19.000 0.034 0.000 1.293 152 A HN 0.723 nan 8.150 nan 0.000 0.452 153 Q N 0.000 119.818 119.800 0.030 0.000 2.315 153 Q HA 0.000 4.335 4.340 -0.008 0.000 0.214 153 Q CA 0.000 55.823 55.803 0.033 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481