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 2zky_1_C 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 0.000 177.624 177.584 0.067 0.000 1.274 1 A CA 0.000 52.072 52.037 0.059 0.000 0.836 1 A CB 0.000 19.042 19.000 0.071 0.000 0.831 2 T N 2.757 117.350 114.554 0.065 0.000 2.930 2 T HA 0.440 4.790 4.350 0.000 0.000 0.306 2 T C 0.028 174.782 174.700 0.089 0.000 1.045 2 T CA 0.290 62.427 62.100 0.061 0.000 1.134 2 T CB 0.296 69.193 68.868 0.048 0.000 0.961 2 T HN 0.571 nan 8.240 nan 0.000 0.545 3 K N 0.838 121.284 120.400 0.076 0.000 2.464 3 K HA 0.746 5.066 4.320 0.000 0.000 0.253 3 K C -0.875 175.756 176.600 0.051 0.000 0.933 3 K CA -0.898 55.449 56.287 0.100 0.000 0.801 3 K CB 2.542 35.108 32.500 0.109 0.000 1.271 3 K HN 0.660 nan 8.250 nan 0.000 0.430 4 A N 1.248 124.107 122.820 0.065 0.000 2.485 4 A HA 0.880 5.200 4.320 0.000 0.000 0.292 4 A C -1.564 176.058 177.584 0.064 0.000 1.147 4 A CA -0.762 51.255 52.037 -0.032 0.000 0.750 4 A CB 2.038 20.878 19.000 -0.266 0.000 1.331 4 A HN 0.411 nan 8.150 nan 0.000 0.419 5 V N -0.957 118.962 119.914 0.008 0.000 3.147 5 V HA 0.709 4.829 4.120 0.000 0.000 0.306 5 V C -1.528 174.594 176.094 0.046 0.000 1.209 5 V CA -0.225 62.117 62.300 0.069 0.000 1.023 5 V CB 1.888 33.708 31.823 -0.004 0.000 1.059 5 V HN 1.781 nan 8.190 nan 0.000 0.435 6 C N 4.461 123.818 119.300 0.094 0.000 2.701 6 C HA 0.769 5.229 4.460 0.000 0.000 0.336 6 C C -1.092 173.921 174.990 0.038 0.000 1.123 6 C CA -0.305 58.752 59.018 0.065 0.000 1.326 6 C CB 0.904 28.730 27.740 0.143 0.000 1.833 6 C HN 0.844 nan 8.230 nan 0.000 0.473 7 V N 7.164 127.084 119.914 0.010 0.000 2.350 7 V HA 0.397 4.518 4.120 0.000 0.000 0.276 7 V C 0.023 176.118 176.094 0.002 0.000 1.028 7 V CA -0.220 62.081 62.300 0.001 0.000 0.860 7 V CB 1.309 33.127 31.823 -0.009 0.000 0.990 7 V HN 0.747 nan 8.190 nan 0.000 0.453 8 L N 6.233 127.460 121.223 0.007 0.000 2.276 8 L HA 0.572 4.912 4.340 0.000 0.000 0.286 8 L C 0.158 177.021 176.870 -0.012 0.000 1.061 8 L CA -0.085 54.757 54.840 0.002 0.000 0.807 8 L CB 0.794 42.866 42.059 0.022 0.000 1.177 8 L HN 0.575 nan 8.230 nan 0.000 0.429 9 K N 1.528 121.915 120.400 -0.021 0.000 2.509 9 K HA 0.849 5.169 4.320 0.000 0.000 0.266 9 K C -0.427 176.154 176.600 -0.032 0.000 0.987 9 K CA -0.801 55.472 56.287 -0.024 0.000 0.868 9 K CB 2.691 35.178 32.500 -0.021 0.000 1.421 9 K HN 0.694 nan 8.250 nan 0.000 0.444 10 G N -0.169 108.613 108.800 -0.030 0.000 2.706 10 G HA2 0.152 4.112 3.960 0.000 0.000 0.307 10 G HA3 0.152 4.112 3.960 0.000 0.000 0.307 10 G C -0.714 174.171 174.900 -0.024 0.000 1.307 10 G CA -0.405 44.676 45.100 -0.032 0.000 0.790 10 G HN 0.486 nan 8.290 nan 0.000 0.503 11 D N -0.268 120.119 120.400 -0.022 0.000 2.213 11 D HA 0.134 4.774 4.640 0.000 0.000 0.205 11 D C 1.758 178.050 176.300 -0.014 0.000 0.961 11 D CA 1.197 55.187 54.000 -0.016 0.000 0.853 11 D CB -0.134 40.658 40.800 -0.013 0.000 0.967 11 D HN 0.475 nan 8.370 nan 0.000 0.496 12 G N 0.932 109.723 108.800 -0.015 0.000 2.494 12 G HA2 0.244 4.204 3.960 0.000 0.000 0.270 12 G HA3 0.244 4.204 3.960 0.000 0.000 0.270 12 G C -1.489 173.401 174.900 -0.017 0.000 1.423 12 G CA -0.437 44.655 45.100 -0.013 0.000 1.055 12 G HN -0.007 nan 8.290 nan 0.000 0.536 13 P HA 0.090 nan 4.420 nan 0.000 0.245 13 P C 0.306 177.589 177.300 -0.029 0.000 1.206 13 P CA -0.046 63.042 63.100 -0.020 0.000 0.781 13 P CB 0.219 31.909 31.700 -0.016 0.000 0.994 14 V N 3.268 123.159 119.914 -0.039 0.000 2.529 14 V HA 0.054 4.174 4.120 0.000 0.000 0.292 14 V C 0.624 176.693 176.094 -0.041 0.000 1.028 14 V CA 0.678 62.946 62.300 -0.054 0.000 1.074 14 V CB -0.320 31.458 31.823 -0.076 0.000 0.958 14 V HN 0.363 nan 8.190 nan 0.000 0.481 15 Q N 4.031 123.808 119.800 -0.038 0.000 2.527 15 Q HA 0.774 5.114 4.340 0.000 0.000 0.280 15 Q C -0.622 175.364 176.000 -0.023 0.000 0.977 15 Q CA -0.715 55.072 55.803 -0.025 0.000 0.837 15 Q CB 2.515 31.240 28.738 -0.021 0.000 1.454 15 Q HN 0.832 nan 8.270 nan 0.000 0.387 16 G N 0.742 109.533 108.800 -0.014 0.000 2.441 16 G HA2 0.509 4.469 3.960 0.000 0.000 0.294 16 G HA3 0.509 4.469 3.960 0.000 0.000 0.294 16 G C -1.804 173.090 174.900 -0.010 0.000 1.393 16 G CA -0.873 44.219 45.100 -0.014 0.000 0.796 16 G HN 0.551 nan 8.290 nan 0.000 0.494 17 I N 0.966 121.521 120.570 -0.025 0.000 2.418 17 I HA 0.421 4.591 4.170 0.000 0.000 0.287 17 I C -0.730 175.340 176.117 -0.079 0.000 1.008 17 I CA -0.843 60.434 61.300 -0.039 0.000 1.104 17 I CB 1.863 39.834 38.000 -0.049 0.000 1.264 17 I HN 0.148 nan 8.210 nan 0.000 0.438 18 I N 5.888 126.420 120.570 -0.064 0.000 2.389 18 I HA 0.342 4.512 4.170 0.000 0.000 0.288 18 I C -0.234 175.731 176.117 -0.254 0.000 0.999 18 I CA -0.568 60.638 61.300 -0.157 0.000 1.129 18 I CB 1.358 39.344 38.000 -0.023 0.000 1.288 18 I HN 0.539 nan 8.210 nan 0.000 0.444 19 N N 6.164 124.475 118.700 -0.647 0.000 2.492 19 N HA 0.584 5.324 4.740 0.000 0.000 0.289 19 N C -1.017 173.999 175.510 -0.822 0.000 1.133 19 N CA -0.146 52.417 53.050 -0.813 0.000 0.961 19 N CB 1.995 39.513 38.487 -1.616 0.000 1.186 19 N HN 0.276 nan 8.380 nan 0.000 0.493 20 F N -0.124 119.585 119.950 -0.402 0.000 2.588 20 F HA 0.396 4.923 4.527 0.000 0.000 0.314 20 F C 0.272 176.130 175.800 0.097 0.000 1.069 20 F CA -0.769 57.190 58.000 -0.068 0.000 0.931 20 F CB 2.370 41.359 39.000 -0.018 0.000 1.260 20 F HN 0.324 nan 8.300 nan 0.000 0.465 21 E N 1.972 122.443 120.200 0.451 0.000 2.343 21 E HA 0.193 4.543 4.350 0.000 0.000 0.286 21 E C -1.850 174.906 176.600 0.261 0.000 0.915 21 E CA -0.605 56.019 56.400 0.373 0.000 0.784 21 E CB 1.843 31.843 29.700 0.500 0.000 1.251 21 E HN 0.684 nan 8.360 nan 0.000 0.407 22 Q N 5.041 124.951 119.800 0.183 0.000 2.695 22 Q HA 0.255 4.595 4.340 0.000 0.000 0.246 22 Q C -0.242 175.815 176.000 0.095 0.000 0.961 22 Q CA -0.338 55.545 55.803 0.133 0.000 0.708 22 Q CB 0.865 29.679 28.738 0.125 0.000 1.282 22 Q HN 0.574 nan 8.270 nan 0.000 0.482 23 K N 1.141 121.590 120.400 0.081 0.000 2.152 23 K HA -0.139 4.181 4.320 0.000 0.000 0.206 23 K C 0.119 176.748 176.600 0.047 0.000 1.048 23 K CA 1.144 57.466 56.287 0.058 0.000 0.933 23 K CB 0.249 32.775 32.500 0.043 0.000 0.721 23 K HN 0.290 nan 8.250 nan 0.000 0.447 24 E N -0.636 119.592 120.200 0.047 0.000 2.224 24 E HA 0.099 4.449 4.350 0.000 0.000 0.265 24 E C 0.282 176.906 176.600 0.040 0.000 0.878 24 E CA -0.259 56.164 56.400 0.038 0.000 0.759 24 E CB 1.676 31.395 29.700 0.031 0.000 1.164 24 E HN -0.041 nan 8.360 nan 0.000 0.414 25 S N 3.954 119.674 115.700 0.033 0.000 2.393 25 S HA -0.267 4.203 4.470 0.000 0.000 0.234 25 S C 1.233 175.852 174.600 0.030 0.000 1.064 25 S CA 2.377 60.595 58.200 0.030 0.000 1.088 25 S CB -0.236 62.977 63.200 0.021 0.000 0.939 25 S HN 0.678 nan 8.310 nan 0.000 0.448 26 N N 0.686 119.402 118.700 0.026 0.000 2.235 26 N HA 0.250 4.990 4.740 0.000 0.000 0.209 26 N C 0.508 176.036 175.510 0.030 0.000 1.122 26 N CA 0.395 53.460 53.050 0.025 0.000 0.845 26 N CB -0.381 38.116 38.487 0.016 0.000 1.004 26 N HN 0.413 nan 8.380 nan 0.000 0.499 27 G N 1.087 109.909 108.800 0.037 0.000 2.532 27 G HA2 0.478 4.438 3.960 0.000 0.000 0.291 27 G HA3 0.478 4.438 3.960 0.000 0.000 0.291 27 G C -2.604 172.328 174.900 0.053 0.000 1.349 27 G CA -1.164 43.960 45.100 0.040 0.000 1.038 27 G HN 0.116 nan 8.290 nan 0.000 0.518 28 P HA 0.372 nan 4.420 nan 0.000 0.278 28 P C -0.827 176.530 177.300 0.096 0.000 1.258 28 P CA -0.361 62.781 63.100 0.071 0.000 0.811 28 P CB 1.787 33.521 31.700 0.057 0.000 1.063 29 V N 1.648 121.636 119.914 0.123 0.000 2.435 29 V HA 0.322 4.442 4.120 0.000 0.000 0.290 29 V C 0.412 176.613 176.094 0.178 0.000 1.030 29 V CA -0.576 61.828 62.300 0.174 0.000 0.881 29 V CB 1.162 33.118 31.823 0.223 0.000 0.983 29 V HN 0.511 nan 8.190 nan 0.000 0.445 30 K N 4.070 124.600 120.400 0.216 0.000 2.234 30 K HA 0.590 4.910 4.320 0.000 0.000 0.277 30 K C -1.160 175.638 176.600 0.331 0.000 1.038 30 K CA -0.224 56.201 56.287 0.230 0.000 0.888 30 K CB 1.305 33.912 32.500 0.178 0.000 1.091 30 K HN 0.459 nan 8.250 nan 0.000 0.467 31 V N 6.213 126.253 119.914 0.210 0.000 2.378 31 V HA 0.622 4.742 4.120 0.000 0.000 0.288 31 V C -1.063 175.134 176.094 0.172 0.000 1.016 31 V CA -0.664 61.628 62.300 -0.014 0.000 0.840 31 V CB 0.115 31.841 31.823 -0.161 0.000 0.994 31 V HN 0.910 nan 8.190 nan 0.000 0.431 32 W N 3.548 124.732 121.300 -0.194 0.000 3.167 32 W HA 0.954 5.614 4.660 0.000 0.000 0.324 32 W C -0.076 176.384 176.519 -0.099 0.000 1.230 32 W CA -0.065 57.209 57.345 -0.118 0.000 1.184 32 W CB 1.516 30.932 29.460 -0.073 0.000 1.414 32 W HN 0.914 nan 8.180 nan 0.000 0.551 33 G N 0.447 109.260 108.800 0.022 0.000 2.441 33 G HA2 0.473 4.433 3.960 0.000 0.000 0.225 33 G HA3 0.473 4.433 3.960 0.000 0.000 0.225 33 G C -1.436 173.454 174.900 -0.017 0.000 1.200 33 G CA -0.163 44.893 45.100 -0.074 0.000 0.947 33 G HN 1.160 nan 8.290 nan 0.000 0.484 34 S N -0.944 114.731 115.700 -0.043 0.000 2.548 34 S HA 0.677 5.147 4.470 0.000 0.000 0.278 34 S C -1.598 172.976 174.600 -0.045 0.000 1.150 34 S CA -0.618 57.560 58.200 -0.037 0.000 0.907 34 S CB 0.949 64.142 63.200 -0.012 0.000 1.108 34 S HN 0.750 nan 8.310 nan 0.000 0.459 35 I N 4.681 125.216 120.570 -0.058 0.000 2.498 35 I HA 0.495 4.665 4.170 0.000 0.000 0.290 35 I C -0.178 175.904 176.117 -0.058 0.000 1.032 35 I CA -0.798 60.468 61.300 -0.056 0.000 1.073 35 I CB 2.171 40.126 38.000 -0.074 0.000 1.251 35 I HN 0.647 nan 8.210 nan 0.000 0.426 36 K N 3.089 123.460 120.400 -0.048 0.000 2.280 36 K HA 0.799 5.119 4.320 0.000 0.000 0.234 36 K C 0.604 177.172 176.600 -0.054 0.000 1.028 36 K CA -0.354 55.907 56.287 -0.044 0.000 0.882 36 K CB 1.785 34.268 32.500 -0.028 0.000 1.194 36 K HN 0.736 nan 8.250 nan 0.000 0.458 37 G N 0.172 108.946 108.800 -0.044 0.000 2.143 37 G HA2 -0.226 3.735 3.960 0.000 0.000 0.248 37 G HA3 -0.226 3.735 3.960 0.000 0.000 0.248 37 G C -0.313 174.547 174.900 -0.065 0.000 0.991 37 G CA 0.289 45.363 45.100 -0.043 0.000 0.689 37 G HN 0.368 nan 8.290 nan 0.000 0.522 38 L N 1.386 122.554 121.223 -0.091 0.000 2.343 38 L HA 0.585 4.925 4.340 0.000 0.000 0.275 38 L C 1.424 178.302 176.870 0.013 0.000 1.056 38 L CA -0.359 54.389 54.840 -0.152 0.000 0.804 38 L CB 1.395 43.257 42.059 -0.328 0.000 1.203 38 L HN 0.333 nan 8.230 nan 0.000 0.440 39 T N -1.309 113.323 114.554 0.130 0.000 2.919 39 T HA 0.102 4.452 4.350 0.000 0.000 0.302 39 T C 0.077 174.917 174.700 0.235 0.000 1.031 39 T CA -0.741 61.463 62.100 0.173 0.000 1.127 39 T CB 0.881 69.854 68.868 0.175 0.000 0.952 39 T HN 0.619 nan 8.240 nan 0.000 0.540 40 E N 1.193 121.461 120.200 0.114 0.000 2.502 40 E HA 0.374 4.724 4.350 0.000 0.000 0.261 40 E C 0.804 177.436 176.600 0.054 0.000 0.974 40 E CA 1.003 57.451 56.400 0.080 0.000 0.936 40 E CB -0.446 29.277 29.700 0.040 0.000 0.926 40 E HN 1.125 nan 8.360 nan 0.000 0.459 41 G N 2.442 111.263 108.800 0.036 0.000 2.331 41 G HA2 -0.131 3.829 3.960 0.000 0.000 0.479 41 G HA3 -0.131 3.829 3.960 0.000 0.000 0.479 41 G C -0.952 173.888 174.900 -0.099 0.000 1.262 41 G CA -0.642 44.430 45.100 -0.047 0.000 1.029 41 G HN 0.518 nan 8.290 nan 0.000 0.487 42 L N 1.151 122.263 121.223 -0.185 0.000 2.395 42 L HA 0.536 4.876 4.340 0.000 0.000 0.269 42 L C 0.023 176.648 176.870 -0.407 0.000 1.133 42 L CA -0.517 54.220 54.840 -0.172 0.000 0.812 42 L CB 0.945 42.954 42.059 -0.084 0.000 1.125 42 L HN 0.563 nan 8.230 nan 0.000 0.452 43 H N 1.321 120.410 119.070 0.032 0.000 2.877 43 H HA 0.194 4.750 4.556 0.000 0.000 0.347 43 H C -0.017 175.363 175.328 0.086 0.000 1.042 43 H CA -0.603 55.484 56.048 0.065 0.000 1.276 43 H CB 2.034 31.825 29.762 0.048 0.000 1.681 43 H HN 0.772 nan 8.280 nan 0.000 0.521 44 G N 1.743 110.671 108.800 0.215 0.000 2.414 44 G HA2 0.165 4.125 3.960 0.000 0.000 0.236 44 G HA3 0.165 4.125 3.960 0.000 0.000 0.236 44 G C -0.890 174.018 174.900 0.014 0.000 1.293 44 G CA 0.142 45.296 45.100 0.090 0.000 0.869 44 G HN 0.385 nan 8.290 nan 0.000 0.556 45 F N 2.823 122.484 119.950 -0.481 0.000 2.716 45 F HA 0.474 5.001 4.527 0.000 0.000 0.354 45 F C -0.311 175.280 175.800 -0.348 0.000 1.168 45 F CA -0.946 56.874 58.000 -0.301 0.000 1.045 45 F CB 1.018 39.976 39.000 -0.071 0.000 1.311 45 F HN 0.648 nan 8.300 nan 0.000 0.477 46 H N 2.490 121.537 119.070 -0.039 0.000 2.946 46 H HA 0.712 5.268 4.556 0.000 0.000 0.365 46 H C -1.284 173.988 175.328 -0.094 0.000 1.197 46 H CA -1.506 54.446 56.048 -0.160 0.000 1.131 46 H CB 1.976 31.468 29.762 -0.449 0.000 1.849 46 H HN 0.177 nan 8.280 nan 0.000 0.555 47 V N 2.509 122.457 119.914 0.058 0.000 2.383 47 V HA 0.128 4.248 4.120 0.000 0.000 0.275 47 V C 0.106 176.273 176.094 0.120 0.000 1.036 47 V CA -0.446 61.903 62.300 0.082 0.000 0.889 47 V CB 0.418 32.289 31.823 0.080 0.000 0.985 47 V HN 0.720 nan 8.190 nan 0.000 0.459 48 H N 2.494 121.585 119.070 0.034 0.000 2.517 48 H HA 0.238 4.794 4.556 0.000 0.000 0.346 48 H C 0.885 176.155 175.328 -0.097 0.000 1.222 48 H CA -0.395 55.685 56.048 0.054 0.000 1.314 48 H CB 2.079 31.897 29.762 0.093 0.000 1.609 48 H HN 0.744 nan 8.280 nan 0.000 0.571 49 E N 1.386 121.523 120.200 -0.106 0.000 2.058 49 E HA -0.125 4.225 4.350 0.000 0.000 0.194 49 E C -0.434 175.784 176.600 -0.637 0.000 0.997 49 E CA 1.179 57.281 56.400 -0.497 0.000 0.801 49 E CB 0.222 29.399 29.700 -0.871 0.000 0.746 49 E HN 0.238 nan 8.360 nan 0.000 0.450 50 F N -0.894 119.052 119.950 -0.007 0.000 2.450 50 F HA 0.427 4.954 4.527 0.000 0.000 0.332 50 F C 0.966 176.735 175.800 -0.051 0.000 1.093 50 F CA -0.731 57.244 58.000 -0.042 0.000 1.003 50 F CB 1.707 40.697 39.000 -0.017 0.000 1.151 50 F HN -0.134 nan 8.300 nan 0.000 0.474 51 G N 0.908 109.783 108.800 0.125 0.000 3.741 51 G HA2 0.095 4.055 3.960 0.000 0.000 0.263 51 G HA3 0.095 4.055 3.960 0.000 0.000 0.263 51 G C -0.781 174.144 174.900 0.042 0.000 1.175 51 G CA -0.126 44.995 45.100 0.035 0.000 1.642 51 G HN 0.506 nan 8.290 nan 0.000 0.644 52 D N 0.395 120.841 120.400 0.076 0.000 2.460 52 D HA 0.073 4.713 4.640 0.000 0.000 0.232 52 D C 0.328 176.635 176.300 0.012 0.000 1.079 52 D CA -0.605 53.411 54.000 0.027 0.000 0.864 52 D CB 0.459 41.261 40.800 0.003 0.000 1.048 52 D HN 0.205 nan 8.370 nan 0.000 0.523 53 N N 2.889 121.585 118.700 -0.007 0.000 2.251 53 N HA -0.053 4.687 4.740 0.000 0.000 0.217 53 N C 0.841 176.339 175.510 -0.019 0.000 1.124 53 N CA -0.099 52.941 53.050 -0.016 0.000 0.843 53 N CB 0.493 38.967 38.487 -0.022 0.000 1.024 53 N HN 0.271 nan 8.380 nan 0.000 0.501 54 T N 0.112 114.654 114.554 -0.020 0.000 2.737 54 T HA -0.085 4.265 4.350 0.000 0.000 0.269 54 T C 0.894 175.581 174.700 -0.021 0.000 1.040 54 T CA 1.630 63.716 62.100 -0.024 0.000 1.142 54 T CB -0.075 68.773 68.868 -0.032 0.000 0.861 54 T HN 0.441 nan 8.240 nan 0.000 0.456 55 A N 0.170 122.978 122.820 -0.019 0.000 2.985 55 A HA 0.651 4.971 4.320 0.000 0.000 0.303 55 A C 0.893 178.467 177.584 -0.017 0.000 1.048 55 A CA 0.238 52.266 52.037 -0.016 0.000 1.016 55 A CB -0.518 18.474 19.000 -0.013 0.000 1.118 55 A HN 0.737 nan 8.150 nan 0.000 0.529 56 G N -0.837 107.951 108.800 -0.021 0.000 2.645 56 G HA2 -0.283 3.677 3.960 0.000 0.000 0.246 56 G HA3 -0.283 3.677 3.960 0.000 0.000 0.246 56 G C 0.890 175.768 174.900 -0.035 0.000 1.322 56 G CA -0.163 44.921 45.100 -0.027 0.000 0.898 56 G HN 0.927 nan 8.290 nan 0.000 0.573 57 c N 0.204 118.771 118.600 -0.054 0.000 2.466 57 c HA 0.130 4.700 4.570 0.000 0.000 0.283 57 c C 3.007 177.052 174.090 -0.075 0.000 1.472 57 c CA 1.530 57.806 56.329 -0.089 0.000 1.765 57 c CB -1.730 40.698 42.510 -0.136 0.000 1.724 57 c HN 0.830 nan 8.230 nan 0.000 0.560 58 T N 1.528 116.061 114.554 -0.034 0.000 2.821 58 T HA -0.128 4.222 4.350 0.000 0.000 0.267 58 T C 1.909 176.624 174.700 0.025 0.000 1.046 58 T CA 1.955 64.053 62.100 -0.003 0.000 1.139 58 T CB -0.282 68.588 68.868 0.004 0.000 0.871 58 T HN 0.774 nan 8.240 nan 0.000 0.454 59 S N 1.310 117.021 115.700 0.019 0.000 2.607 59 S HA 0.312 4.782 4.470 0.000 0.000 0.224 59 S C 2.002 176.669 174.600 0.111 0.000 0.969 59 S CA 0.343 58.568 58.200 0.041 0.000 0.927 59 S CB -0.269 62.933 63.200 0.003 0.000 0.772 59 S HN 0.457 nan 8.310 nan 0.000 0.533 60 A N 1.358 124.240 122.820 0.103 0.000 2.239 60 A HA 0.513 4.833 4.320 0.000 0.000 0.209 60 A C 1.564 179.336 177.584 0.314 0.000 1.171 60 A CA 0.509 52.649 52.037 0.172 0.000 0.768 60 A CB -1.356 17.657 19.000 0.022 0.000 0.790 60 A HN 1.316 nan 8.150 nan 0.000 0.478 61 G N -0.386 108.613 108.800 0.331 0.000 2.645 61 G HA2 -0.205 3.755 3.960 0.000 0.000 0.246 61 G HA3 -0.205 3.755 3.960 0.000 0.000 0.246 61 G C -2.303 172.781 174.900 0.307 0.000 1.322 61 G CA -0.149 45.157 45.100 0.343 0.000 0.898 61 G HN 0.504 nan 8.290 nan 0.000 0.573 62 P HA 0.270 nan 4.420 nan 0.000 0.282 62 P C -0.102 177.150 177.300 -0.081 0.000 1.287 62 P CA -0.468 62.651 63.100 0.031 0.000 0.792 62 P CB 0.378 32.026 31.700 -0.088 0.000 1.163 63 H N -0.848 117.960 119.070 -0.437 0.000 2.972 63 H HA 0.010 4.566 4.556 0.000 0.000 0.343 63 H C 0.149 175.295 175.328 -0.303 0.000 1.054 63 H CA -0.445 55.291 56.048 -0.519 0.000 1.412 63 H CB -0.008 29.518 29.762 -0.394 0.000 1.385 63 H HN 0.357 nan 8.280 nan 0.000 0.600 64 F N 3.495 123.315 119.950 -0.217 0.000 2.571 64 F HA -0.096 4.431 4.527 0.000 0.000 0.390 64 F C 0.370 176.030 175.800 -0.233 0.000 1.043 64 F CA -0.186 57.679 58.000 -0.225 0.000 1.164 64 F CB 0.146 39.051 39.000 -0.159 0.000 1.049 64 F HN 0.525 nan 8.300 nan 0.000 0.552 65 N N 8.501 126.946 118.700 -0.425 0.000 2.703 65 N HA 0.236 4.976 4.740 0.000 0.000 0.283 65 N C -1.882 173.334 175.510 -0.489 0.000 1.851 65 N CA -1.743 51.007 53.050 -0.500 0.000 0.826 65 N CB 0.495 38.713 38.487 -0.449 0.000 1.239 65 N HN 0.281 nan 8.380 nan 0.000 0.495 66 P HA -0.089 nan 4.420 nan 0.000 0.220 66 P C 0.800 177.889 177.300 -0.351 0.000 1.148 66 P CA 0.841 63.555 63.100 -0.643 0.000 0.803 66 P CB 0.554 31.459 31.700 -1.326 0.000 0.782 67 L N -0.765 120.286 121.223 -0.286 0.000 2.611 67 L HA 0.145 4.485 4.340 0.000 0.000 0.229 67 L C 0.322 177.145 176.870 -0.078 0.000 1.137 67 L CA -0.117 54.652 54.840 -0.118 0.000 0.901 67 L CB -0.702 41.311 42.059 -0.076 0.000 1.098 67 L HN -0.150 nan 8.230 nan 0.000 0.456 68 S N 0.958 116.599 115.700 -0.098 0.000 3.484 68 S HA -0.177 4.293 4.470 0.000 0.000 0.384 68 S C 0.393 174.988 174.600 -0.008 0.000 0.932 68 S CA 0.700 58.869 58.200 -0.051 0.000 1.293 68 S CB -1.017 62.162 63.200 -0.035 0.000 0.919 68 S HN 0.525 nan 8.310 nan 0.000 0.540 69 R N 0.241 120.760 120.500 0.032 0.000 3.055 69 R HA 0.573 4.913 4.340 0.000 0.000 0.231 69 R C -0.308 176.056 176.300 0.106 0.000 1.443 69 R CA -1.163 54.966 56.100 0.048 0.000 1.063 69 R CB 0.560 30.869 30.300 0.014 0.000 1.514 69 R HN -0.005 nan 8.270 nan 0.000 0.510 70 K N 1.177 121.576 120.400 -0.001 0.000 2.110 70 K HA 0.170 4.490 4.320 0.000 0.000 0.263 70 K C -0.422 175.966 176.600 -0.354 0.000 0.975 70 K CA -0.530 55.716 56.287 -0.067 0.000 0.895 70 K CB 1.081 33.550 32.500 -0.053 0.000 1.060 70 K HN 0.506 nan 8.250 nan 0.000 0.448 71 H N -0.189 118.479 119.070 -0.670 0.000 2.972 71 H HA 0.268 4.824 4.556 0.000 0.000 0.343 71 H C 0.293 175.400 175.328 -0.369 0.000 1.054 71 H CA 1.422 56.951 56.048 -0.866 0.000 1.412 71 H CB 0.453 29.918 29.762 -0.495 0.000 1.385 71 H HN 0.735 nan 8.280 nan 0.000 0.600 72 G N 1.849 110.085 108.800 -0.939 0.000 2.782 72 G HA2 0.510 4.470 3.960 0.000 0.000 0.304 72 G HA3 0.510 4.470 3.960 0.000 0.000 0.304 72 G C -0.404 174.175 174.900 -0.535 0.000 1.315 72 G CA -0.510 44.272 45.100 -0.529 0.000 0.791 72 G HN 0.900 nan 8.290 nan 0.000 0.519 73 G N -0.814 107.842 108.800 -0.239 0.000 2.488 73 G HA2 0.594 4.554 3.960 0.000 0.000 0.318 73 G HA3 0.594 4.554 3.960 0.000 0.000 0.318 73 G C -0.954 173.896 174.900 -0.085 0.000 1.188 73 G CA -0.854 44.173 45.100 -0.122 0.000 0.944 73 G HN 0.355 nan 8.290 nan 0.000 0.495 74 P HA -0.104 nan 4.420 nan 0.000 0.217 74 P C 1.283 178.580 177.300 -0.005 0.000 1.150 74 P CA 1.214 64.317 63.100 0.006 0.000 0.832 74 P CB 0.298 32.029 31.700 0.052 0.000 0.787 75 K N -0.582 119.814 120.400 -0.006 0.000 2.147 75 K HA -0.060 4.260 4.320 0.000 0.000 0.205 75 K C 0.586 177.173 176.600 -0.021 0.000 1.049 75 K CA 0.630 56.912 56.287 -0.008 0.000 0.936 75 K CB -0.436 32.061 32.500 -0.005 0.000 0.722 75 K HN 0.249 nan 8.250 nan 0.000 0.446 76 D N 0.615 120.990 120.400 -0.041 0.000 2.368 76 D HA -0.063 4.577 4.640 0.000 0.000 0.240 76 D C 1.064 177.335 176.300 -0.048 0.000 1.169 76 D CA 0.275 54.243 54.000 -0.052 0.000 0.906 76 D CB 1.059 41.810 40.800 -0.083 0.000 1.187 76 D HN 0.059 nan 8.370 nan 0.000 0.435 77 E N 0.456 120.631 120.200 -0.043 0.000 2.102 77 E HA -0.103 4.247 4.350 0.000 0.000 0.190 77 E C -0.025 176.546 176.600 -0.048 0.000 0.971 77 E CA 0.817 57.196 56.400 -0.036 0.000 0.821 77 E CB 0.182 29.866 29.700 -0.026 0.000 0.777 77 E HN 0.203 nan 8.360 nan 0.000 0.460 78 E N 1.574 121.737 120.200 -0.061 0.000 1.996 78 E HA 0.233 4.583 4.350 0.000 0.000 0.280 78 E C -0.665 175.860 176.600 -0.126 0.000 1.092 78 E CA -0.054 56.300 56.400 -0.076 0.000 0.862 78 E CB 0.425 30.084 29.700 -0.068 0.000 1.066 78 E HN 0.293 nan 8.360 nan 0.000 0.396 79 R N 0.872 121.296 120.500 -0.126 0.000 2.728 79 R HA 0.354 4.694 4.340 0.000 0.000 0.274 79 R C -0.937 175.307 176.300 -0.093 0.000 1.032 79 R CA -0.733 55.249 56.100 -0.197 0.000 0.866 79 R CB 0.388 30.578 30.300 -0.185 0.000 1.263 79 R HN 0.296 nan 8.270 nan 0.000 0.475 80 H N -0.060 118.941 119.070 -0.115 0.000 2.629 80 H HA 0.141 4.697 4.556 0.000 0.000 0.357 80 H C 0.748 175.994 175.328 -0.137 0.000 1.121 80 H CA -0.460 55.520 56.048 -0.114 0.000 1.406 80 H CB 1.508 31.254 29.762 -0.027 0.000 1.456 80 H HN 0.287 nan 8.280 nan 0.000 0.579 81 V N 2.799 122.646 119.914 -0.111 0.000 2.594 81 V HA -0.187 3.933 4.120 0.000 0.000 0.253 81 V C 2.178 178.282 176.094 0.017 0.000 1.069 81 V CA 2.260 64.486 62.300 -0.124 0.000 1.082 81 V CB -0.536 31.071 31.823 -0.360 0.000 0.680 81 V HN 1.051 nan 8.190 nan 0.000 0.469 82 G N -0.889 107.942 108.800 0.053 0.000 2.985 82 G HA2 -0.038 3.922 3.960 0.000 0.000 0.209 82 G HA3 -0.038 3.922 3.960 0.000 0.000 0.209 82 G C 0.146 175.085 174.900 0.065 0.000 1.165 82 G CA -0.182 44.984 45.100 0.111 0.000 0.776 82 G HN 0.430 nan 8.290 nan 0.000 0.541 83 D N 0.995 121.432 120.400 0.063 0.000 2.383 83 D HA 0.163 4.803 4.640 0.000 0.000 0.245 83 D C 0.992 177.363 176.300 0.118 0.000 1.263 83 D CA 0.075 54.114 54.000 0.065 0.000 0.936 83 D CB 1.240 41.980 40.800 -0.100 0.000 1.053 83 D HN 0.140 nan 8.370 nan 0.000 0.507 84 L N 1.467 122.816 121.223 0.211 0.000 2.741 84 L HA 0.224 4.564 4.340 0.000 0.000 0.237 84 L C 1.635 178.662 176.870 0.260 0.000 1.178 84 L CA -0.312 54.662 54.840 0.224 0.000 0.973 84 L CB -0.167 42.048 42.059 0.260 0.000 1.255 84 L HN 0.533 nan 8.230 nan 0.000 0.498 85 G N 1.227 110.175 108.800 0.246 0.000 2.561 85 G HA2 -0.279 3.681 3.960 0.000 0.000 0.289 85 G HA3 -0.279 3.681 3.960 0.000 0.000 0.289 85 G C -0.041 174.981 174.900 0.203 0.000 1.169 85 G CA -0.154 45.069 45.100 0.204 0.000 0.980 85 G HN 0.366 nan 8.290 nan 0.000 0.550 86 N N 0.007 118.783 118.700 0.127 0.000 2.229 86 N HA 0.583 5.323 4.740 0.000 0.000 0.298 86 N C -0.273 175.233 175.510 -0.006 0.000 1.114 86 N CA 0.198 53.297 53.050 0.081 0.000 0.776 86 N CB 2.707 41.231 38.487 0.060 0.000 1.501 86 N HN 1.186 nan 8.380 nan 0.000 0.474 87 V N -1.283 118.596 119.914 -0.058 0.000 2.881 87 V HA 0.729 4.849 4.120 0.000 0.000 0.316 87 V C -0.026 176.048 176.094 -0.033 0.000 1.070 87 V CA -0.403 61.803 62.300 -0.156 0.000 0.976 87 V CB 1.712 33.288 31.823 -0.413 0.000 1.038 87 V HN 0.555 nan 8.190 nan 0.000 0.446 88 T N 2.948 117.480 114.554 -0.036 0.000 2.786 88 T HA 0.778 5.128 4.350 0.000 0.000 0.283 88 T C 0.018 174.735 174.700 0.027 0.000 0.992 88 T CA 0.100 62.207 62.100 0.012 0.000 0.954 88 T CB 1.251 70.115 68.868 -0.006 0.000 0.934 88 T HN 1.336 nan 8.240 nan 0.000 0.440 89 A N 3.300 126.175 122.820 0.091 0.000 2.310 89 A HA 0.675 4.995 4.320 0.000 0.000 0.299 89 A C 0.192 177.803 177.584 0.045 0.000 1.147 89 A CA -0.831 51.248 52.037 0.070 0.000 0.818 89 A CB 0.366 19.444 19.000 0.130 0.000 1.096 89 A HN 0.863 nan 8.150 nan 0.000 0.495 90 D N 0.769 121.183 120.400 0.023 0.000 2.506 90 D HA 0.221 4.861 4.640 0.000 0.000 0.272 90 D C 0.503 176.814 176.300 0.018 0.000 1.214 90 D CA -0.536 53.474 54.000 0.016 0.000 1.067 90 D CB 0.404 41.208 40.800 0.006 0.000 1.117 90 D HN 0.398 nan 8.370 nan 0.000 0.578 91 K N -1.115 119.292 120.400 0.013 0.000 2.442 91 K HA -0.081 4.239 4.320 0.000 0.000 0.199 91 K C 0.019 176.626 176.600 0.011 0.000 1.044 91 K CA 0.992 57.287 56.287 0.013 0.000 0.941 91 K CB -0.081 32.424 32.500 0.009 0.000 0.759 91 K HN 0.351 nan 8.250 nan 0.000 0.472 92 D N -0.303 120.102 120.400 0.008 0.000 2.368 92 D HA 0.178 4.818 4.640 0.000 0.000 0.218 92 D C 0.179 176.480 176.300 0.003 0.000 1.112 92 D CA 0.253 54.256 54.000 0.005 0.000 0.834 92 D CB 0.698 41.499 40.800 0.002 0.000 0.953 92 D HN 0.113 nan 8.370 nan 0.000 0.505 93 A N -0.529 122.296 122.820 0.008 0.000 2.860 93 A HA -0.193 4.127 4.320 0.000 0.000 0.267 93 A C 0.211 177.786 177.584 -0.015 0.000 1.421 93 A CA 0.532 52.570 52.037 0.002 0.000 0.831 93 A CB -2.034 16.963 19.000 -0.003 0.000 1.041 93 A HN 0.165 nan 8.150 nan 0.000 0.623 94 V N -0.510 119.397 119.914 -0.010 0.000 2.448 94 V HA 0.736 4.856 4.120 0.000 0.000 0.295 94 V C 0.474 176.554 176.094 -0.023 0.000 1.025 94 V CA -0.113 62.175 62.300 -0.021 0.000 0.859 94 V CB 1.726 33.540 31.823 -0.014 0.000 0.988 94 V HN 1.449 nan 8.190 nan 0.000 0.431 95 A N 3.415 126.208 122.820 -0.044 0.000 2.273 95 A HA 0.633 4.953 4.320 0.000 0.000 0.315 95 A C -0.545 176.996 177.584 -0.071 0.000 1.256 95 A CA -0.611 51.391 52.037 -0.058 0.000 0.851 95 A CB 0.346 19.294 19.000 -0.088 0.000 1.172 95 A HN 0.752 nan 8.150 nan 0.000 0.508 96 D N 2.535 122.903 120.400 -0.053 0.000 2.347 96 D HA 0.340 4.980 4.640 0.000 0.000 0.235 96 D C -0.214 176.049 176.300 -0.063 0.000 1.149 96 D CA 0.247 54.223 54.000 -0.039 0.000 0.850 96 D CB 1.739 42.530 40.800 -0.014 0.000 1.061 96 D HN 0.208 nan 8.370 nan 0.000 0.487 97 V N 1.796 121.664 119.914 -0.077 0.000 2.509 97 V HA 0.441 4.561 4.120 0.000 0.000 0.284 97 V C 0.468 176.565 176.094 0.006 0.000 1.047 97 V CA -0.232 62.002 62.300 -0.111 0.000 0.952 97 V CB 1.650 33.340 31.823 -0.223 0.000 0.988 97 V HN 0.490 nan 8.190 nan 0.000 0.469 98 S N 5.010 120.712 115.700 0.002 0.000 2.614 98 S HA 0.675 5.146 4.470 0.000 0.000 0.259 98 S C -1.120 173.501 174.600 0.036 0.000 1.118 98 S CA -0.384 57.849 58.200 0.054 0.000 1.065 98 S CB 0.233 63.446 63.200 0.022 0.000 1.121 98 S HN 0.559 nan 8.310 nan 0.000 0.458 99 I N 2.663 123.275 120.570 0.070 0.000 2.969 99 I HA 0.569 4.739 4.170 0.000 0.000 0.307 99 I C -0.643 175.524 176.117 0.083 0.000 1.149 99 I CA -0.754 60.589 61.300 0.071 0.000 1.008 99 I CB 2.567 40.626 38.000 0.099 0.000 1.232 99 I HN 0.460 nan 8.210 nan 0.000 0.435 100 E N 2.343 122.587 120.200 0.073 0.000 2.263 100 E HA 0.416 4.766 4.350 0.000 0.000 0.268 100 E C -1.841 174.806 176.600 0.078 0.000 0.884 100 E CA -0.616 55.829 56.400 0.074 0.000 0.766 100 E CB 3.046 32.773 29.700 0.046 0.000 1.196 100 E HN 0.531 nan 8.360 nan 0.000 0.416 101 D N 0.133 120.590 120.400 0.094 0.000 2.645 101 D HA 0.280 4.920 4.640 0.000 0.000 0.228 101 D C -0.316 176.036 176.300 0.087 0.000 1.148 101 D CA -0.450 53.604 54.000 0.090 0.000 0.860 101 D CB 1.576 42.444 40.800 0.113 0.000 1.548 101 D HN 0.262 nan 8.370 nan 0.000 0.460 102 S N 0.954 116.696 115.700 0.071 0.000 2.846 102 S HA 0.185 4.655 4.470 0.000 0.000 0.249 102 S C 0.618 175.255 174.600 0.062 0.000 1.028 102 S CA -0.248 57.990 58.200 0.064 0.000 1.043 102 S CB 0.357 63.585 63.200 0.046 0.000 0.990 102 S HN 0.251 nan 8.310 nan 0.000 0.564 103 V N 2.016 121.971 119.914 0.069 0.000 2.922 103 V HA 0.363 4.483 4.120 0.000 0.000 0.242 103 V C 1.132 177.280 176.094 0.090 0.000 1.094 103 V CA 0.478 62.815 62.300 0.062 0.000 1.106 103 V CB -0.159 31.688 31.823 0.040 0.000 0.799 103 V HN 0.748 nan 8.190 nan 0.000 0.474 104 I N -1.136 119.505 120.570 0.119 0.000 2.519 104 I HA 0.605 4.775 4.170 0.000 0.000 0.287 104 I C -0.083 176.123 176.117 0.148 0.000 1.047 104 I CA 0.404 61.800 61.300 0.160 0.000 1.381 104 I CB 1.326 39.440 38.000 0.190 0.000 1.417 104 I HN 0.054 nan 8.210 nan 0.000 0.540 105 S N 4.446 120.234 115.700 0.147 0.000 2.599 105 S HA 0.564 5.034 4.470 0.000 0.000 0.287 105 S C 0.187 174.837 174.600 0.083 0.000 1.105 105 S CA -0.893 57.375 58.200 0.112 0.000 0.899 105 S CB 1.810 65.067 63.200 0.094 0.000 1.100 105 S HN 0.734 nan 8.310 nan 0.000 0.482 106 L N 2.719 123.981 121.223 0.064 0.000 2.629 106 L HA 0.314 4.654 4.340 0.000 0.000 0.230 106 L C 0.116 176.993 176.870 0.013 0.000 1.151 106 L CA -0.049 54.801 54.840 0.017 0.000 0.924 106 L CB -0.448 41.631 42.059 0.033 0.000 1.137 106 L HN 0.707 nan 8.230 nan 0.000 0.457 107 S N -1.836 113.883 115.700 0.031 0.000 2.578 107 S HA 0.704 5.174 4.470 0.000 0.000 0.272 107 S C -0.272 174.345 174.600 0.030 0.000 1.145 107 S CA -0.280 57.934 58.200 0.023 0.000 0.835 107 S CB 1.790 65.002 63.200 0.020 0.000 1.104 107 S HN 0.307 nan 8.310 nan 0.000 0.458 108 G N 2.316 111.126 108.800 0.018 0.000 2.728 108 G HA2 0.162 4.122 3.960 0.000 0.000 0.686 108 G HA3 0.162 4.122 3.960 0.000 0.000 0.686 108 G C 0.188 175.093 174.900 0.008 0.000 1.337 108 G CA 1.040 46.142 45.100 0.003 0.000 0.861 108 G HN 2.170 nan 8.290 nan 0.000 0.597 109 D N 0.089 120.469 120.400 -0.033 0.000 7.104 109 D HA -0.346 4.294 4.640 0.000 0.000 0.271 109 D C 0.994 177.396 176.300 0.169 0.000 2.027 109 D CA 2.856 56.824 54.000 -0.054 0.000 0.665 109 D CB -0.801 39.797 40.800 -0.336 0.000 0.492 109 D HN 1.091 nan 8.370 nan 0.000 1.055 110 H N -0.154 118.989 119.070 0.121 0.000 2.505 110 H HA 0.491 5.047 4.556 0.000 0.000 0.260 110 H C 0.123 175.598 175.328 0.246 0.000 1.232 110 H CA -0.749 55.447 56.048 0.246 0.000 0.991 110 H CB 0.000 29.868 29.762 0.176 0.000 1.729 110 H HN 0.476 nan 8.280 nan 0.000 0.561 111 C N -0.140 119.288 119.300 0.213 0.000 2.580 111 C HA 0.276 4.736 4.460 0.000 0.000 0.371 111 C C 2.036 177.022 174.990 -0.007 0.000 1.308 111 C CA -0.726 58.352 59.018 0.099 0.000 2.428 111 C CB -0.157 27.597 27.740 0.024 0.000 2.529 111 C HN 0.792 nan 8.230 nan 0.000 0.657 112 I N -0.757 119.770 120.570 -0.072 0.000 3.860 112 I HA 0.327 4.497 4.170 0.000 0.000 0.319 112 I C 0.588 176.541 176.117 -0.273 0.000 1.279 112 I CA -0.108 61.062 61.300 -0.217 0.000 1.220 112 I CB -0.456 37.458 38.000 -0.144 0.000 1.027 112 I HN 0.592 nan 8.210 nan 0.000 0.428 113 I N 3.610 124.048 120.570 -0.221 0.000 2.752 113 I HA 0.067 4.237 4.170 0.000 0.000 0.289 113 I C 1.521 177.531 176.117 -0.178 0.000 1.197 113 I CA 1.558 62.732 61.300 -0.210 0.000 1.432 113 I CB 0.350 38.263 38.000 -0.145 0.000 1.359 113 I HN 0.566 nan 8.210 nan 0.000 0.571 114 G N 5.009 113.710 108.800 -0.164 0.000 2.176 114 G HA2 -0.231 3.729 3.960 0.000 0.000 0.253 114 G HA3 -0.231 3.729 3.960 0.000 0.000 0.253 114 G C 0.348 175.169 174.900 -0.131 0.000 0.979 114 G CA -0.239 44.788 45.100 -0.123 0.000 0.641 114 G HN 0.620 nan 8.290 nan 0.000 0.530 115 R N -0.441 119.945 120.500 -0.190 0.000 2.810 115 R HA 0.705 5.045 4.340 0.000 0.000 0.245 115 R C -0.608 175.616 176.300 -0.126 0.000 1.168 115 R CA -0.473 55.510 56.100 -0.195 0.000 1.096 115 R CB 0.609 30.688 30.300 -0.369 0.000 1.259 115 R HN 0.100 nan 8.270 nan 0.000 0.518 116 T N 1.675 116.187 114.554 -0.070 0.000 2.795 116 T HA 0.309 4.659 4.350 0.000 0.000 0.282 116 T C -0.650 174.044 174.700 -0.009 0.000 0.980 116 T CA -0.582 61.497 62.100 -0.034 0.000 1.012 116 T CB 1.000 69.861 68.868 -0.012 0.000 0.936 116 T HN 0.197 nan 8.240 nan 0.000 0.457 117 L N 4.934 126.138 121.223 -0.032 0.000 2.307 117 L HA 0.733 5.073 4.340 0.000 0.000 0.282 117 L C -1.068 175.762 176.870 -0.066 0.000 1.051 117 L CA -0.228 54.583 54.840 -0.049 0.000 0.804 117 L CB 1.009 43.052 42.059 -0.027 0.000 1.197 117 L HN 0.431 nan 8.230 nan 0.000 0.431 118 V N 5.357 125.229 119.914 -0.071 0.000 2.686 118 V HA 0.461 4.581 4.120 0.000 0.000 0.306 118 V C -0.768 175.301 176.094 -0.041 0.000 1.065 118 V CA -0.799 61.435 62.300 -0.109 0.000 0.894 118 V CB 1.894 33.569 31.823 -0.247 0.000 1.004 118 V HN 0.569 nan 8.190 nan 0.000 0.424 119 V N 4.918 124.826 119.914 -0.010 0.000 2.398 119 V HA 0.550 4.670 4.120 0.000 0.000 0.286 119 V C -0.132 175.975 176.094 0.021 0.000 1.026 119 V CA -0.129 62.258 62.300 0.145 0.000 0.868 119 V CB 1.044 32.962 31.823 0.158 0.000 0.982 119 V HN 0.916 nan 8.190 nan 0.000 0.443 120 H N 3.625 122.773 119.070 0.130 0.000 2.499 120 H HA 0.271 4.827 4.556 0.000 0.000 0.352 120 H C 0.698 176.168 175.328 0.238 0.000 1.237 120 H CA 0.138 56.286 56.048 0.166 0.000 1.343 120 H CB 1.790 31.676 29.762 0.206 0.000 1.578 120 H HN 0.818 nan 8.280 nan 0.000 0.577 121 E N 1.198 121.603 120.200 0.342 0.000 2.015 121 E HA -0.097 4.253 4.350 0.000 0.000 0.191 121 E C -0.255 176.498 176.600 0.256 0.000 0.991 121 E CA 1.093 57.664 56.400 0.284 0.000 0.802 121 E CB 0.315 30.126 29.700 0.184 0.000 0.759 121 E HN 0.438 nan 8.360 nan 0.000 0.447 122 K N -0.206 120.297 120.400 0.171 0.000 2.267 122 K HA 0.543 4.863 4.320 0.000 0.000 0.236 122 K C -0.492 176.125 176.600 0.029 0.000 1.030 122 K CA -0.523 55.792 56.287 0.048 0.000 0.930 122 K CB 1.336 33.864 32.500 0.047 0.000 1.182 122 K HN 0.106 nan 8.250 nan 0.000 0.474 123 A N 0.910 123.715 122.820 -0.026 0.000 2.425 123 A HA 0.041 4.361 4.320 0.000 0.000 0.242 123 A C -0.445 177.175 177.584 0.061 0.000 1.077 123 A CA -0.020 52.016 52.037 -0.001 0.000 0.781 123 A CB 0.117 19.104 19.000 -0.022 0.000 1.020 123 A HN 0.688 nan 8.150 nan 0.000 0.494 124 D N 0.573 121.037 120.400 0.107 0.000 2.274 124 D HA 0.221 4.861 4.640 0.000 0.000 0.239 124 D C 0.093 176.475 176.300 0.138 0.000 1.104 124 D CA -0.371 53.732 54.000 0.172 0.000 0.840 124 D CB 1.095 42.085 40.800 0.316 0.000 1.100 124 D HN 0.490 nan 8.370 nan 0.000 0.477 125 D N 4.107 124.574 120.400 0.112 0.000 2.352 125 D HA -0.072 4.568 4.640 0.000 0.000 0.232 125 D C 1.194 177.555 176.300 0.101 0.000 1.055 125 D CA -0.073 53.976 54.000 0.082 0.000 0.891 125 D CB -0.549 40.281 40.800 0.050 0.000 0.897 125 D HN 0.572 nan 8.370 nan 0.000 0.529 126 L N -1.784 119.539 121.223 0.167 0.000 4.367 126 L HA -0.270 4.070 4.340 0.000 0.000 0.424 126 L C 1.482 178.381 176.870 0.049 0.000 1.152 126 L CA 0.285 55.176 54.840 0.084 0.000 0.974 126 L CB -2.233 39.840 42.059 0.024 0.000 2.012 126 L HN 0.441 nan 8.230 nan 0.000 0.922 127 G N -1.048 107.867 108.800 0.190 0.000 2.205 127 G HA2 -0.327 3.633 3.960 0.000 0.000 0.261 127 G HA3 -0.327 3.633 3.960 0.000 0.000 0.261 127 G C 0.370 175.294 174.900 0.040 0.000 0.980 127 G CA 0.655 45.834 45.100 0.131 0.000 0.632 127 G HN 0.341 nan 8.290 nan 0.000 0.533 128 K N 1.059 121.476 120.400 0.029 0.000 2.811 128 K HA 0.504 4.824 4.320 0.000 0.000 0.217 128 K C 1.816 178.424 176.600 0.013 0.000 1.115 128 K CA 0.561 56.855 56.287 0.011 0.000 1.179 128 K CB 0.158 32.661 32.500 0.004 0.000 0.994 128 K HN 0.314 nan 8.250 nan 0.000 0.464 129 G N -0.578 108.233 108.800 0.017 0.000 2.551 129 G HA2 0.169 4.129 3.960 0.000 0.000 0.216 129 G HA3 0.169 4.129 3.960 0.000 0.000 0.216 129 G C 1.075 175.977 174.900 0.005 0.000 1.137 129 G CA 0.524 45.630 45.100 0.011 0.000 0.798 129 G HN 0.476 nan 8.290 nan 0.000 0.536 130 G N 0.301 109.102 108.800 0.003 0.000 2.475 130 G HA2 -0.280 3.680 3.960 0.000 0.000 0.209 130 G HA3 -0.280 3.680 3.960 0.000 0.000 0.209 130 G C 0.449 175.348 174.900 -0.002 0.000 1.127 130 G CA 0.252 45.352 45.100 -0.000 0.000 0.681 130 G HN 0.983 nan 8.290 nan 0.000 0.517 131 N N 1.377 120.075 118.700 -0.003 0.000 2.445 131 N HA 0.459 5.199 4.740 0.000 0.000 0.264 131 N C 1.074 176.579 175.510 -0.009 0.000 1.227 131 N CA 0.388 53.435 53.050 -0.005 0.000 0.963 131 N CB 0.650 39.133 38.487 -0.006 0.000 1.188 131 N HN 0.683 nan 8.380 nan 0.000 0.491 132 E N -0.601 119.593 120.200 -0.010 0.000 2.150 132 E HA -0.286 4.064 4.350 0.000 0.000 0.193 132 E C 1.217 177.804 176.600 -0.022 0.000 0.985 132 E CA 0.917 57.309 56.400 -0.012 0.000 0.814 132 E CB -0.093 29.601 29.700 -0.010 0.000 0.752 132 E HN 0.705 nan 8.360 nan 0.000 0.466 133 E N 1.145 121.329 120.200 -0.028 0.000 2.118 133 E HA -0.197 4.153 4.350 0.000 0.000 0.195 133 E C 1.998 178.554 176.600 -0.073 0.000 0.992 133 E CA 1.449 57.820 56.400 -0.048 0.000 0.804 133 E CB -0.491 29.186 29.700 -0.039 0.000 0.741 133 E HN 0.276 nan 8.360 nan 0.000 0.458 134 S N -1.038 114.634 115.700 -0.046 0.000 2.400 134 S HA -0.156 4.314 4.470 0.000 0.000 0.232 134 S C 1.889 176.479 174.600 -0.017 0.000 1.025 134 S CA 1.933 60.111 58.200 -0.037 0.000 0.993 134 S CB -0.670 62.529 63.200 -0.001 0.000 0.808 134 S HN 0.593 nan 8.310 nan 0.000 0.478 135 T N -1.950 112.596 114.554 -0.014 0.000 3.113 135 T HA 0.233 4.583 4.350 0.000 0.000 0.256 135 T C 1.387 176.094 174.700 0.013 0.000 1.131 135 T CA 0.347 62.452 62.100 0.007 0.000 1.074 135 T CB -0.028 68.839 68.868 -0.002 0.000 0.944 135 T HN 0.423 nan 8.240 nan 0.000 0.516 136 K N 0.837 121.206 120.400 -0.051 0.000 2.312 136 K HA 0.130 4.450 4.320 0.000 0.000 0.206 136 K C 2.093 178.512 176.600 -0.302 0.000 1.121 136 K CA 1.069 57.322 56.287 -0.058 0.000 0.923 136 K CB 0.399 32.846 32.500 -0.088 0.000 1.162 136 K HN 0.415 nan 8.250 nan 0.000 0.478 137 T N -2.786 111.489 114.554 -0.465 0.000 3.043 137 T HA 0.221 4.571 4.350 0.000 0.000 0.272 137 T C 1.174 175.455 174.700 -0.699 0.000 0.990 137 T CA 0.384 62.068 62.100 -0.693 0.000 0.897 137 T CB 0.888 69.523 68.868 -0.389 0.000 1.111 137 T HN 0.329 nan 8.240 nan 0.000 0.529 138 G N 2.771 111.167 108.800 -0.673 0.000 2.212 138 G HA2 -0.364 3.596 3.960 0.000 0.000 0.267 138 G HA3 -0.364 3.596 3.960 0.000 0.000 0.267 138 G C 0.449 175.284 174.900 -0.109 0.000 1.002 138 G CA 0.244 45.164 45.100 -0.300 0.000 0.729 138 G HN 0.692 nan 8.290 nan 0.000 0.517 139 N N -2.378 116.251 118.700 -0.118 0.000 2.725 139 N HA -0.282 4.458 4.740 0.000 0.000 0.249 139 N C 1.430 176.937 175.510 -0.005 0.000 1.103 139 N CA 1.454 54.478 53.050 -0.043 0.000 0.707 139 N CB -1.329 37.149 38.487 -0.015 0.000 1.043 139 N HN 1.479 nan 8.380 nan 0.000 0.553 140 A N -0.134 122.675 122.820 -0.017 0.000 2.206 140 A HA 0.408 4.728 4.320 0.000 0.000 0.211 140 A C 1.563 179.230 177.584 0.138 0.000 1.158 140 A CA 1.697 53.761 52.037 0.046 0.000 0.761 140 A CB -0.194 18.801 19.000 -0.009 0.000 0.801 140 A HN 1.200 nan 8.150 nan 0.000 0.473 141 G N -0.529 108.349 108.800 0.130 0.000 2.593 141 G HA2 -0.073 3.887 3.960 0.000 0.000 0.237 141 G HA3 -0.073 3.887 3.960 0.000 0.000 0.237 141 G C 0.331 175.413 174.900 0.303 0.000 1.312 141 G CA 0.205 45.412 45.100 0.178 0.000 0.896 141 G HN 1.705 nan 8.290 nan 0.000 0.574 142 S N -0.365 115.462 115.700 0.211 0.000 2.587 142 S HA 0.499 4.969 4.470 0.000 0.000 0.260 142 S C 0.512 175.186 174.600 0.123 0.000 1.353 142 S CA 0.457 58.754 58.200 0.162 0.000 0.995 142 S CB 0.764 64.016 63.200 0.087 0.000 0.912 142 S HN 0.830 nan 8.310 nan 0.000 0.568 143 R N 1.338 121.823 120.500 -0.025 0.000 2.205 143 R HA 0.320 4.660 4.340 0.000 0.000 0.342 143 R C 0.551 176.784 176.300 -0.112 0.000 1.058 143 R CA -0.309 55.663 56.100 -0.212 0.000 0.904 143 R CB 0.211 30.362 30.300 -0.248 0.000 1.089 143 R HN 0.622 nan 8.270 nan 0.000 0.471 144 L N 1.327 122.498 121.223 -0.087 0.000 2.179 144 L HA 0.124 4.464 4.340 0.000 0.000 0.208 144 L C 0.863 177.695 176.870 -0.064 0.000 1.096 144 L CA 0.686 55.496 54.840 -0.050 0.000 0.779 144 L CB -0.066 41.970 42.059 -0.038 0.000 0.922 144 L HN 0.635 nan 8.230 nan 0.000 0.443 145 A N -1.102 121.667 122.820 -0.085 0.000 2.605 145 A HA 0.579 4.899 4.320 0.000 0.000 0.294 145 A C -1.065 176.470 177.584 -0.081 0.000 1.062 145 A CA -0.571 51.425 52.037 -0.068 0.000 0.682 145 A CB 1.045 20.018 19.000 -0.045 0.000 1.278 145 A HN 0.223 nan 8.150 nan 0.000 0.410 146 c N -0.808 117.751 118.600 -0.068 0.000 3.332 146 c HA 1.073 5.643 4.570 0.000 0.000 0.329 146 c C 0.114 174.179 174.090 -0.042 0.000 1.434 146 c CA -0.135 56.152 56.329 -0.069 0.000 1.314 146 c CB 1.217 43.660 42.510 -0.112 0.000 1.664 146 c HN 2.561 nan 8.230 nan 0.000 0.457 147 G N -0.218 108.560 108.800 -0.036 0.000 2.667 147 G HA2 0.584 4.544 3.960 0.000 0.000 0.294 147 G HA3 0.584 4.544 3.960 0.000 0.000 0.294 147 G C -1.681 173.198 174.900 -0.035 0.000 1.467 147 G CA -0.441 44.642 45.100 -0.027 0.000 0.852 147 G HN 1.254 nan 8.290 nan 0.000 0.521 148 V N 1.958 121.848 119.914 -0.040 0.000 2.530 148 V HA 0.247 4.367 4.120 0.000 0.000 0.282 148 V C 0.710 176.756 176.094 -0.080 0.000 1.048 148 V CA -0.249 62.017 62.300 -0.057 0.000 0.997 148 V CB 1.087 32.881 31.823 -0.048 0.000 0.987 148 V HN 0.547 nan 8.190 nan 0.000 0.477 149 I N 4.756 125.248 120.570 -0.130 0.000 2.436 149 I HA 0.380 4.550 4.170 0.000 0.000 0.289 149 I C 1.002 177.007 176.117 -0.187 0.000 1.083 149 I CA 0.677 61.850 61.300 -0.212 0.000 1.372 149 I CB 0.496 38.266 38.000 -0.385 0.000 1.408 149 I HN 0.736 nan 8.210 nan 0.000 0.516 150 G N 6.569 115.279 108.800 -0.149 0.000 2.473 150 G HA2 0.668 4.628 3.960 0.000 0.000 0.321 150 G HA3 0.668 4.628 3.960 0.000 0.000 0.321 150 G C -0.447 174.393 174.900 -0.101 0.000 1.200 150 G CA -0.832 44.203 45.100 -0.109 0.000 0.963 150 G HN 0.466 nan 8.290 nan 0.000 0.483 151 I N 0.976 121.501 120.570 -0.075 0.000 2.648 151 I HA 0.336 4.506 4.170 0.000 0.000 0.284 151 I C 0.874 176.973 176.117 -0.029 0.000 1.153 151 I CA 0.239 61.509 61.300 -0.051 0.000 1.426 151 I CB 1.072 39.050 38.000 -0.036 0.000 1.381 151 I HN 0.515 nan 8.210 nan 0.000 0.571 152 A N 6.051 128.864 122.820 -0.012 0.000 2.423 152 A HA 0.492 4.812 4.320 0.000 0.000 0.304 152 A C -0.467 177.128 177.584 0.018 0.000 1.104 152 A CA -0.613 51.426 52.037 0.003 0.000 0.757 152 A CB 1.549 20.553 19.000 0.008 0.000 1.313 152 A HN 0.720 nan 8.150 nan 0.000 0.423 153 Q N 0.000 119.813 119.800 0.021 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.819 55.803 0.027 0.000 1.022 153 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481