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 3df3_1_E DATA FIRST_RESID 9 DATA SEQUENCE ELQEKLIAVN RVSKTVKGGR IFSFTALTVV GDGNGRVGFG YGKAREVPAA DATA SEQUENCE IQKAMEKARR NMINVALNNG TLQHPVKGVH TGSRVFMQPA SEGTGIIAGG DATA SEQUENCE AMRAVLEVAG VHNVLAKAYG STNPINVVRA TIDGLENMNS PEMVAAKRGK 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 9 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.607 176.600 0.011 0.000 1.382 9 E CA 0.000 56.406 56.400 0.011 0.000 0.976 9 E CB 0.000 29.705 29.700 0.008 0.000 0.812 10 L N 2.106 123.335 121.223 0.010 0.000 2.334 10 L HA 0.359 4.699 4.340 0.000 0.000 0.286 10 L C -0.446 176.432 176.870 0.012 0.000 1.108 10 L CA -0.452 54.395 54.840 0.011 0.000 0.875 10 L CB 0.096 42.162 42.059 0.011 0.000 1.246 10 L HN 0.348 nan 8.230 nan 0.000 0.439 11 Q N 2.723 122.531 119.800 0.013 0.000 2.300 11 Q HA 0.091 4.431 4.340 0.000 0.000 0.280 11 Q C -0.446 175.564 176.000 0.016 0.000 1.033 11 Q CA 0.575 56.386 55.803 0.014 0.000 0.903 11 Q CB 0.589 29.336 28.738 0.015 0.000 1.195 11 Q HN 0.417 nan 8.270 nan 0.000 0.386 12 E N 2.518 122.727 120.200 0.015 0.000 2.121 12 E HA 0.238 4.588 4.350 0.000 0.000 0.255 12 E C -0.892 175.718 176.600 0.017 0.000 0.906 12 E CA -0.617 55.792 56.400 0.016 0.000 0.745 12 E CB 0.890 30.597 29.700 0.012 0.000 1.155 12 E HN 0.114 nan 8.360 nan 0.000 0.424 13 K N 2.582 122.995 120.400 0.021 0.000 2.235 13 K HA 0.267 4.587 4.320 0.000 0.000 0.266 13 K C -0.885 175.730 176.600 0.026 0.000 0.980 13 K CA -0.639 55.660 56.287 0.020 0.000 0.849 13 K CB 0.851 33.362 32.500 0.018 0.000 1.098 13 K HN 0.318 nan 8.250 nan 0.000 0.445 14 L N 7.449 128.685 121.223 0.023 0.000 2.282 14 L HA 0.204 4.544 4.340 0.000 0.000 0.287 14 L C 0.740 177.628 176.870 0.030 0.000 1.075 14 L CA 0.259 55.117 54.840 0.029 0.000 0.839 14 L CB -0.079 41.993 42.059 0.021 0.000 1.219 14 L HN 0.865 nan 8.230 nan 0.000 0.434 15 I N 4.206 124.798 120.570 0.038 0.000 2.058 15 I HA -0.169 4.001 4.170 0.000 0.000 0.235 15 I C 0.991 177.127 176.117 0.031 0.000 1.053 15 I CA 1.442 62.760 61.300 0.031 0.000 1.313 15 I CB -0.011 38.008 38.000 0.032 0.000 1.039 15 I HN 0.775 nan 8.210 nan 0.000 0.396 16 A N -0.916 121.931 122.820 0.045 0.000 2.567 16 A HA 0.594 4.914 4.320 0.000 0.000 0.291 16 A C -1.536 176.098 177.584 0.083 0.000 1.048 16 A CA -0.392 51.676 52.037 0.051 0.000 0.661 16 A CB 1.236 20.259 19.000 0.038 0.000 1.288 16 A HN -0.053 nan 8.150 nan 0.000 0.424 17 V N 0.717 120.688 119.914 0.094 0.000 2.823 17 V HA 0.703 4.823 4.120 0.000 0.000 0.312 17 V C -0.697 175.498 176.094 0.169 0.000 1.072 17 V CA -0.708 61.678 62.300 0.143 0.000 0.937 17 V CB 1.950 33.844 31.823 0.119 0.000 1.013 17 V HN 1.006 nan 8.190 nan 0.000 0.430 18 N N 3.588 122.420 118.700 0.220 0.000 2.362 18 N HA 0.531 5.271 4.740 0.000 0.000 0.299 18 N C 0.323 175.960 175.510 0.211 0.000 1.170 18 N CA -0.895 52.264 53.050 0.183 0.000 0.825 18 N CB 2.193 40.767 38.487 0.145 0.000 1.299 18 N HN 0.703 nan 8.380 nan 0.000 0.502 19 R N 1.084 121.635 120.500 0.085 0.000 2.054 19 R HA 0.159 4.499 4.340 0.000 0.000 0.223 19 R C -0.396 175.796 176.300 -0.181 0.000 1.176 19 R CA 0.967 56.995 56.100 -0.121 0.000 0.934 19 R CB -0.330 29.910 30.300 -0.099 0.000 0.828 19 R HN 0.426 nan 8.270 nan 0.000 0.441 20 V N -0.565 119.305 119.914 -0.074 0.000 3.570 20 V HA -0.156 3.964 4.120 0.000 0.000 0.510 20 V C -0.836 175.207 176.094 -0.086 0.000 0.682 20 V CA 0.880 63.150 62.300 -0.050 0.000 2.063 20 V CB -1.134 30.682 31.823 -0.011 0.000 2.487 20 V HN 0.892 nan 8.190 nan 0.000 0.510 21 S N 2.758 118.428 115.700 -0.050 0.000 2.565 21 S HA 0.812 5.282 4.470 0.000 0.000 0.269 21 S C -1.289 173.289 174.600 -0.037 0.000 1.153 21 S CA -0.244 57.927 58.200 -0.047 0.000 0.835 21 S CB 2.539 65.725 63.200 -0.024 0.000 1.122 21 S HN 1.398 nan 8.310 nan 0.000 0.462 22 K N 1.519 121.892 120.400 -0.045 0.000 2.613 22 K HA 0.429 4.749 4.320 0.000 0.000 0.248 22 K C -0.870 175.710 176.600 -0.033 0.000 0.959 22 K CA -0.273 55.990 56.287 -0.039 0.000 0.855 22 K CB 1.846 34.315 32.500 -0.052 0.000 1.143 22 K HN 0.840 nan 8.250 nan 0.000 0.437 23 T N 2.661 117.203 114.554 -0.019 0.000 2.856 23 T HA 0.473 4.823 4.350 0.000 0.000 0.292 23 T C -0.141 174.550 174.700 -0.015 0.000 0.980 23 T CA -0.308 61.785 62.100 -0.012 0.000 1.091 23 T CB 0.627 69.492 68.868 -0.004 0.000 0.936 23 T HN 0.443 nan 8.240 nan 0.000 0.503 24 V N 3.023 122.928 119.914 -0.014 0.000 3.156 24 V HA 0.594 4.714 4.120 0.000 0.000 0.310 24 V C 1.465 177.554 176.094 -0.008 0.000 1.234 24 V CA -0.603 61.689 62.300 -0.014 0.000 1.065 24 V CB 1.585 33.395 31.823 -0.022 0.000 1.088 24 V HN 0.954 nan 8.190 nan 0.000 0.451 25 K N 0.789 121.185 120.400 -0.008 0.000 2.052 25 K HA -0.140 4.180 4.320 0.000 0.000 0.215 25 K C 1.797 178.396 176.600 -0.001 0.000 1.053 25 K CA 2.437 58.721 56.287 -0.004 0.000 0.934 25 K CB -1.297 31.200 32.500 -0.005 0.000 0.717 25 K HN 1.059 nan 8.250 nan 0.000 0.450 26 G N 0.818 109.616 108.800 -0.002 0.000 2.432 26 G HA2 0.196 4.156 3.960 0.000 0.000 0.219 26 G HA3 0.196 4.156 3.960 0.000 0.000 0.219 26 G C 0.668 175.572 174.900 0.008 0.000 1.135 26 G CA 0.710 45.811 45.100 0.002 0.000 0.767 26 G HN 0.818 nan 8.290 nan 0.000 0.550 27 G N -1.270 107.533 108.800 0.005 0.000 2.339 27 G HA2 0.243 4.203 3.960 0.000 0.000 0.275 27 G HA3 0.243 4.203 3.960 0.000 0.000 0.275 27 G C -1.074 173.832 174.900 0.010 0.000 1.323 27 G CA -0.361 44.746 45.100 0.012 0.000 0.927 27 G HN 0.342 nan 8.290 nan 0.000 0.486 28 R N 0.105 120.619 120.500 0.023 0.000 2.539 28 R HA 0.552 4.892 4.340 0.000 0.000 0.275 28 R C -0.723 175.594 176.300 0.028 0.000 1.077 28 R CA -0.243 55.871 56.100 0.023 0.000 1.097 28 R CB 0.217 30.539 30.300 0.036 0.000 1.018 28 R HN 0.438 nan 8.270 nan 0.000 0.483 29 I N 6.167 126.723 120.570 -0.023 0.000 2.420 29 I HA 0.178 4.348 4.170 0.000 0.000 0.282 29 I C -0.235 175.788 176.117 -0.157 0.000 1.019 29 I CA -1.013 60.208 61.300 -0.133 0.000 1.130 29 I CB 0.939 38.830 38.000 -0.182 0.000 1.262 29 I HN 0.485 nan 8.210 nan 0.000 0.454 30 F N 4.728 124.630 119.950 -0.080 0.000 2.538 30 F HA 0.549 5.076 4.527 0.000 0.000 0.371 30 F C 0.490 176.186 175.800 -0.175 0.000 1.087 30 F CA 0.151 58.059 58.000 -0.153 0.000 1.250 30 F CB 0.464 39.375 39.000 -0.150 0.000 1.110 30 F HN 0.363 nan 8.300 nan 0.000 0.570 31 S N 2.519 118.100 115.700 -0.199 0.000 2.900 31 S HA 0.859 5.329 4.470 0.000 0.000 0.320 31 S C -1.685 172.692 174.600 -0.370 0.000 1.130 31 S CA -0.631 57.460 58.200 -0.182 0.000 0.863 31 S CB 0.977 64.109 63.200 -0.112 0.000 1.295 31 S HN 0.552 nan 8.310 nan 0.000 0.596 32 F N 0.132 120.107 119.950 0.042 0.000 2.678 32 F HA 0.509 5.036 4.527 0.000 0.000 0.308 32 F C -0.531 175.283 175.800 0.023 0.000 1.118 32 F CA -0.321 57.709 58.000 0.051 0.000 0.959 32 F CB 2.135 41.168 39.000 0.055 0.000 1.305 32 F HN 0.654 nan 8.300 nan 0.000 0.443 33 T N -0.085 114.653 114.554 0.306 0.000 2.952 33 T HA 0.888 5.238 4.350 0.000 0.000 0.305 33 T C -1.367 173.499 174.700 0.277 0.000 1.064 33 T CA -0.794 61.429 62.100 0.205 0.000 1.008 33 T CB 1.717 70.767 68.868 0.303 0.000 1.078 33 T HN 1.052 nan 8.240 nan 0.000 0.459 34 A N 2.986 125.935 122.820 0.215 0.000 2.353 34 A HA 0.738 5.058 4.320 0.000 0.000 0.299 34 A C -1.012 176.769 177.584 0.328 0.000 1.089 34 A CA -0.830 51.340 52.037 0.220 0.000 0.736 34 A CB 1.278 20.335 19.000 0.095 0.000 1.195 34 A HN 1.031 nan 8.150 nan 0.000 0.447 35 L N 2.649 124.053 121.223 0.301 0.000 2.272 35 L HA 0.795 5.135 4.340 0.000 0.000 0.289 35 L C 0.025 176.976 176.870 0.135 0.000 1.032 35 L CA 0.533 55.522 54.840 0.250 0.000 0.810 35 L CB 1.432 43.522 42.059 0.052 0.000 1.205 35 L HN 0.697 nan 8.230 nan 0.000 0.422 36 T N 4.538 119.167 114.554 0.125 0.000 2.909 36 T HA 0.724 5.074 4.350 0.000 0.000 0.299 36 T C -1.218 173.539 174.700 0.095 0.000 1.073 36 T CA -0.257 61.894 62.100 0.085 0.000 0.999 36 T CB 1.252 70.156 68.868 0.059 0.000 1.098 36 T HN 0.663 nan 8.240 nan 0.000 0.477 37 V N 1.610 121.574 119.914 0.083 0.000 2.715 37 V HA 0.961 5.081 4.120 0.000 0.000 0.310 37 V C -0.946 175.187 176.094 0.064 0.000 1.054 37 V CA -0.717 61.642 62.300 0.099 0.000 0.928 37 V CB 1.691 33.564 31.823 0.084 0.000 1.007 37 V HN 0.668 nan 8.190 nan 0.000 0.437 38 V N 3.825 123.779 119.914 0.068 0.000 2.462 38 V HA 0.806 4.926 4.120 0.000 0.000 0.288 38 V C 0.611 176.730 176.094 0.041 0.000 1.020 38 V CA 0.408 62.734 62.300 0.043 0.000 0.857 38 V CB 1.142 32.985 31.823 0.033 0.000 1.013 38 V HN 1.347 nan 8.190 nan 0.000 0.431 39 G N 2.143 110.958 108.800 0.026 0.000 2.537 39 G HA2 0.547 4.507 3.960 0.000 0.000 0.323 39 G HA3 0.547 4.507 3.960 0.000 0.000 0.323 39 G C 0.332 175.238 174.900 0.010 0.000 1.207 39 G CA -0.111 44.999 45.100 0.016 0.000 0.976 39 G HN 0.641 nan 8.290 nan 0.000 0.487 40 D N -1.532 118.871 120.400 0.005 0.000 2.349 40 D HA 0.119 4.759 4.640 0.000 0.000 0.215 40 D C 1.566 177.868 176.300 0.004 0.000 1.016 40 D CA 0.760 54.764 54.000 0.006 0.000 0.870 40 D CB -0.097 40.706 40.800 0.005 0.000 0.917 40 D HN 1.252 nan 8.370 nan 0.000 0.524 41 G N 1.209 110.006 108.800 -0.005 0.000 2.147 41 G HA2 -0.361 3.599 3.960 0.000 0.000 0.244 41 G HA3 -0.361 3.599 3.960 0.000 0.000 0.244 41 G C 0.637 175.527 174.900 -0.016 0.000 1.005 41 G CA 0.650 45.745 45.100 -0.009 0.000 0.713 41 G HN 0.604 nan 8.290 nan 0.000 0.515 42 N N -2.138 116.548 118.700 -0.022 0.000 1.895 42 N HA 0.278 5.018 4.740 0.000 0.000 0.243 42 N C 1.464 176.958 175.510 -0.026 0.000 1.350 42 N CA 1.738 54.775 53.050 -0.021 0.000 0.789 42 N CB -0.350 38.137 38.487 -0.000 0.000 1.195 42 N HN 0.798 nan 8.380 nan 0.000 0.489 43 G N -0.203 108.584 108.800 -0.022 0.000 2.861 43 G HA2 0.259 4.219 3.960 0.000 0.000 0.140 43 G HA3 0.259 4.219 3.960 0.000 0.000 0.140 43 G C -0.644 174.245 174.900 -0.018 0.000 1.440 43 G CA -0.423 44.665 45.100 -0.020 0.000 0.907 43 G HN 0.099 nan 8.290 nan 0.000 0.686 44 R N 0.083 120.579 120.500 -0.006 0.000 2.641 44 R HA 0.520 4.860 4.340 0.000 0.000 0.269 44 R C -0.354 175.949 176.300 0.005 0.000 1.074 44 R CA 0.210 56.311 56.100 0.003 0.000 1.133 44 R CB 1.424 31.732 30.300 0.013 0.000 1.029 44 R HN 0.440 nan 8.270 nan 0.000 0.488 45 V N -1.236 118.688 119.914 0.017 0.000 2.888 45 V HA 0.878 4.998 4.120 0.000 0.000 0.309 45 V C 0.006 176.156 176.094 0.093 0.000 1.114 45 V CA -1.004 61.314 62.300 0.030 0.000 0.940 45 V CB 1.993 33.811 31.823 -0.008 0.000 1.021 45 V HN 0.808 nan 8.190 nan 0.000 0.426 46 G N 1.561 110.438 108.800 0.129 0.000 2.644 46 G HA2 0.843 4.803 3.960 0.000 0.000 0.307 46 G HA3 0.843 4.803 3.960 0.000 0.000 0.307 46 G C -1.029 174.087 174.900 0.360 0.000 1.250 46 G CA -0.438 44.803 45.100 0.235 0.000 0.996 46 G HN 1.790 nan 8.290 nan 0.000 0.489 47 F N -1.512 118.438 119.950 -0.001 0.000 2.413 47 F HA 0.444 4.971 4.527 -0.000 0.000 0.377 47 F C 0.381 176.203 175.800 0.038 0.000 1.427 47 F CA -1.389 56.615 58.000 0.006 0.000 1.050 47 F CB -0.200 38.789 39.000 -0.019 0.000 1.526 47 F HN 0.663 nan 8.300 nan 0.000 0.495 48 G N 1.327 110.023 108.800 -0.173 0.000 2.313 48 G HA2 0.183 4.143 3.960 0.000 0.000 0.250 48 G HA3 0.183 4.143 3.960 0.000 0.000 0.250 48 G C -1.375 173.514 174.900 -0.019 0.000 1.281 48 G CA 0.009 44.994 45.100 -0.191 0.000 0.917 48 G HN 0.570 nan 8.290 nan 0.000 0.501 49 Y N 3.376 123.576 120.300 -0.166 0.000 2.721 49 Y HA 0.576 5.126 4.550 0.000 0.000 0.328 49 Y C 0.446 176.314 175.900 -0.054 0.000 1.003 49 Y CA -1.423 56.633 58.100 -0.074 0.000 1.275 49 Y CB 0.666 39.096 38.460 -0.050 0.000 1.097 49 Y HN 0.582 nan 8.280 nan 0.000 0.514 50 G N 5.039 113.680 108.800 -0.265 0.000 2.434 50 G HA2 0.604 4.564 3.960 0.000 0.000 0.330 50 G HA3 0.604 4.564 3.960 0.000 0.000 0.330 50 G C -1.538 173.145 174.900 -0.361 0.000 1.155 50 G CA -1.148 43.761 45.100 -0.319 0.000 0.917 50 G HN 0.626 nan 8.290 nan 0.000 0.493 51 K N -0.596 119.635 120.400 -0.282 0.000 2.501 51 K HA 0.792 5.112 4.320 0.000 0.000 0.252 51 K C -0.931 175.630 176.600 -0.065 0.000 0.934 51 K CA -0.866 55.324 56.287 -0.161 0.000 0.797 51 K CB 2.338 34.714 32.500 -0.208 0.000 1.270 51 K HN 0.771 nan 8.250 nan 0.000 0.431 52 A N 1.676 124.507 122.820 0.019 0.000 2.524 52 A HA 0.508 4.828 4.320 0.000 0.000 0.286 52 A C -0.195 177.463 177.584 0.124 0.000 1.203 52 A CA -0.995 51.064 52.037 0.036 0.000 0.736 52 A CB 1.744 20.753 19.000 0.016 0.000 1.322 52 A HN 0.844 nan 8.150 nan 0.000 0.424 53 R N -0.094 120.465 120.500 0.098 0.000 2.319 53 R HA 0.107 4.447 4.340 0.000 0.000 0.204 53 R C -0.665 175.822 176.300 0.311 0.000 0.954 53 R CA 0.658 56.847 56.100 0.149 0.000 1.066 53 R CB -0.006 30.305 30.300 0.018 0.000 0.991 53 R HN 0.711 nan 8.270 nan 0.000 0.486 54 E N -0.626 119.711 120.200 0.229 0.000 2.275 54 E HA 0.069 4.419 4.350 0.000 0.000 0.270 54 E C 1.153 177.629 176.600 -0.208 0.000 0.882 54 E CA -0.425 56.031 56.400 0.093 0.000 0.758 54 E CB 2.376 32.096 29.700 0.033 0.000 1.195 54 E HN -0.150 nan 8.360 nan 0.000 0.419 55 V N 1.938 121.422 119.914 -0.717 0.000 2.277 55 V HA -0.239 3.881 4.120 0.000 0.000 0.253 55 V C -0.727 175.146 176.094 -0.367 0.000 1.067 55 V CA 1.954 63.694 62.300 -0.934 0.000 1.047 55 V CB -1.734 29.605 31.823 -0.807 0.000 0.649 55 V HN 0.675 nan 8.190 nan 0.000 0.447 56 P HA -0.068 nan 4.420 nan 0.000 0.213 56 P C 1.892 179.144 177.300 -0.080 0.000 1.169 56 P CA 2.148 65.176 63.100 -0.120 0.000 0.885 56 P CB -0.154 31.493 31.700 -0.088 0.000 0.779 57 A N 1.193 123.976 122.820 -0.061 0.000 1.909 57 A HA -0.287 4.033 4.320 0.000 0.000 0.221 57 A C 2.583 180.146 177.584 -0.035 0.000 1.223 57 A CA 3.341 55.357 52.037 -0.035 0.000 0.658 57 A CB -1.803 17.188 19.000 -0.015 0.000 0.831 57 A HN 0.290 nan 8.150 nan 0.000 0.462 58 A N -0.165 122.635 122.820 -0.032 0.000 1.884 58 A HA -0.195 4.125 4.320 0.000 0.000 0.219 58 A C 2.159 179.723 177.584 -0.033 0.000 1.197 58 A CA 1.905 53.927 52.037 -0.025 0.000 0.637 58 A CB -0.786 18.223 19.000 0.016 0.000 0.827 58 A HN 0.617 nan 8.150 nan 0.000 0.450 59 I N -1.297 119.254 120.570 -0.032 0.000 2.142 59 I HA -0.296 3.874 4.170 0.000 0.000 0.240 59 I C 2.754 178.858 176.117 -0.022 0.000 1.078 59 I CA 1.875 63.164 61.300 -0.018 0.000 1.343 59 I CB -0.706 37.280 38.000 -0.023 0.000 1.046 59 I HN 0.381 nan 8.210 nan 0.000 0.405 60 Q N 1.999 121.782 119.800 -0.028 0.000 2.096 60 Q HA -0.267 4.073 4.340 0.000 0.000 0.208 60 Q C 2.076 178.060 176.000 -0.027 0.000 0.993 60 Q CA 2.605 58.393 55.803 -0.025 0.000 0.862 60 Q CB -0.251 28.472 28.738 -0.026 0.000 0.915 60 Q HN 0.645 nan 8.270 nan 0.000 0.416 61 K N -1.442 118.937 120.400 -0.035 0.000 2.116 61 K HA 0.120 4.440 4.320 0.000 0.000 0.203 61 K C 2.085 178.655 176.600 -0.050 0.000 1.052 61 K CA 1.024 57.286 56.287 -0.043 0.000 0.952 61 K CB -0.420 32.050 32.500 -0.050 0.000 0.729 61 K HN 0.151 nan 8.250 nan 0.000 0.446 62 A N 2.195 124.985 122.820 -0.050 0.000 1.883 62 A HA -0.135 4.185 4.320 0.000 0.000 0.217 62 A C 2.316 179.884 177.584 -0.026 0.000 1.186 62 A CA 1.951 53.961 52.037 -0.046 0.000 0.624 62 A CB -0.644 18.348 19.000 -0.015 0.000 0.822 62 A HN 0.340 nan 8.150 nan 0.000 0.444 63 M N -1.168 118.424 119.600 -0.014 0.000 2.159 63 M HA -0.170 4.310 4.480 0.000 0.000 0.263 63 M C 2.177 178.467 176.300 -0.018 0.000 1.063 63 M CA 1.934 57.230 55.300 -0.007 0.000 1.110 63 M CB -0.451 32.148 32.600 -0.002 0.000 1.374 63 M HN 0.612 nan 8.290 nan 0.000 0.411 64 E N 1.409 121.594 120.200 -0.025 0.000 2.070 64 E HA -0.207 4.143 4.350 0.000 0.000 0.197 64 E C 1.744 178.321 176.600 -0.038 0.000 1.004 64 E CA 1.752 58.135 56.400 -0.028 0.000 0.805 64 E CB -0.177 29.505 29.700 -0.031 0.000 0.744 64 E HN 0.239 nan 8.360 nan 0.000 0.451 65 K N 0.404 120.771 120.400 -0.054 0.000 2.103 65 K HA -0.076 4.244 4.320 0.000 0.000 0.207 65 K C 2.149 178.696 176.600 -0.088 0.000 1.048 65 K CA 1.243 57.482 56.287 -0.079 0.000 0.930 65 K CB -0.651 31.788 32.500 -0.102 0.000 0.716 65 K HN 0.289 nan 8.250 nan 0.000 0.444 66 A N 1.936 124.717 122.820 -0.064 0.000 1.841 66 A HA -0.153 4.167 4.320 0.000 0.000 0.214 66 A C 2.265 179.841 177.584 -0.012 0.000 1.195 66 A CA 1.250 53.261 52.037 -0.042 0.000 0.611 66 A CB -0.504 18.496 19.000 0.000 0.000 0.835 66 A HN 0.235 nan 8.150 nan 0.000 0.443 67 R N -0.518 119.978 120.500 -0.007 0.000 2.119 67 R HA -0.121 4.219 4.340 0.000 0.000 0.246 67 R C 0.186 176.486 176.300 -0.001 0.000 1.146 67 R CA 1.094 57.195 56.100 0.001 0.000 0.962 67 R CB -0.317 29.982 30.300 -0.003 0.000 0.863 67 R HN 0.363 nan 8.270 nan 0.000 0.442 68 R N 1.482 121.974 120.500 -0.014 0.000 2.404 68 R HA 0.145 4.485 4.340 0.000 0.000 0.291 68 R C -0.183 176.106 176.300 -0.018 0.000 1.025 68 R CA -0.664 55.427 56.100 -0.015 0.000 0.991 68 R CB 0.132 30.418 30.300 -0.023 0.000 1.053 68 R HN 0.144 nan 8.270 nan 0.000 0.479 69 N N 0.514 119.214 118.700 -0.001 0.000 2.643 69 N HA -0.148 4.592 4.740 0.000 0.000 0.267 69 N C -0.751 174.792 175.510 0.055 0.000 1.158 69 N CA 0.677 53.735 53.050 0.013 0.000 0.684 69 N CB -0.806 37.670 38.487 -0.019 0.000 0.879 69 N HN 0.566 nan 8.380 nan 0.000 0.553 70 M N 0.297 119.936 119.600 0.065 0.000 2.623 70 M HA 0.704 5.184 4.480 0.000 0.000 0.251 70 M C 0.212 176.562 176.300 0.084 0.000 1.009 70 M CA -0.961 54.395 55.300 0.093 0.000 1.155 70 M CB 0.921 33.557 32.600 0.060 0.000 1.428 70 M HN 0.287 nan 8.290 nan 0.000 0.640 71 I N -1.850 118.755 120.570 0.059 0.000 2.649 71 I HA 0.428 4.598 4.170 0.000 0.000 0.289 71 I C -1.329 174.793 176.117 0.008 0.000 1.222 71 I CA -0.577 60.741 61.300 0.031 0.000 1.046 71 I CB 1.685 39.696 38.000 0.017 0.000 1.272 71 I HN 0.571 nan 8.210 nan 0.000 0.425 72 N N 4.137 122.840 118.700 0.005 0.000 2.472 72 N HA 0.682 5.422 4.740 0.000 0.000 0.277 72 N C -1.184 174.319 175.510 -0.011 0.000 1.081 72 N CA -0.568 52.480 53.050 -0.003 0.000 0.973 72 N CB 1.316 39.803 38.487 0.001 0.000 1.105 72 N HN 0.513 nan 8.380 nan 0.000 0.470 73 V N 1.838 121.740 119.914 -0.020 0.000 2.588 73 V HA 0.509 4.629 4.120 0.000 0.000 0.304 73 V C -0.070 176.009 176.094 -0.024 0.000 1.042 73 V CA -1.147 61.137 62.300 -0.027 0.000 0.877 73 V CB 1.491 33.287 31.823 -0.045 0.000 0.996 73 V HN 0.771 nan 8.190 nan 0.000 0.425 74 A N 6.271 129.082 122.820 -0.016 0.000 2.444 74 A HA 0.628 4.948 4.320 0.000 0.000 0.287 74 A C -0.270 177.304 177.584 -0.016 0.000 1.195 74 A CA 0.041 52.072 52.037 -0.010 0.000 0.858 74 A CB -0.492 18.509 19.000 0.001 0.000 1.117 74 A HN 0.792 nan 8.150 nan 0.000 0.521 75 L N 3.110 124.319 121.223 -0.024 0.000 2.318 75 L HA 0.281 4.621 4.340 0.000 0.000 0.277 75 L C 0.206 177.064 176.870 -0.020 0.000 1.008 75 L CA -0.890 53.930 54.840 -0.034 0.000 0.846 75 L CB 1.099 43.123 42.059 -0.059 0.000 1.220 75 L HN 0.732 nan 8.230 nan 0.000 0.423 76 N N 5.217 123.911 118.700 -0.010 0.000 2.400 76 N HA -0.009 4.731 4.740 0.000 0.000 0.278 76 N C 0.499 176.010 175.510 0.001 0.000 1.247 76 N CA 0.811 53.861 53.050 0.001 0.000 0.970 76 N CB -0.025 38.467 38.487 0.009 0.000 1.312 76 N HN 0.827 nan 8.380 nan 0.000 0.488 77 N N 1.935 120.639 118.700 0.007 0.000 1.232 77 N HA -0.241 4.499 4.740 0.000 0.000 0.136 77 N C 0.234 175.757 175.510 0.021 0.000 0.858 77 N CA 1.538 54.603 53.050 0.024 0.000 0.928 77 N CB -1.408 37.098 38.487 0.031 0.000 1.138 77 N HN 0.557 nan 8.380 nan 0.000 0.571 78 G N 0.372 109.210 108.800 0.063 0.000 3.518 78 G HA2 0.372 4.332 3.960 0.000 0.000 0.273 78 G HA3 0.372 4.332 3.960 0.000 0.000 0.273 78 G C 0.324 175.214 174.900 -0.015 0.000 1.199 78 G CA 1.227 46.364 45.100 0.061 0.000 0.899 78 G HN 0.744 nan 8.290 nan 0.000 0.533 79 T N -0.809 113.729 114.554 -0.027 0.000 2.590 79 T HA 0.623 4.973 4.350 0.000 0.000 0.282 79 T C -0.941 173.725 174.700 -0.057 0.000 0.989 79 T CA -0.591 61.485 62.100 -0.040 0.000 1.091 79 T CB 0.665 69.524 68.868 -0.015 0.000 1.460 79 T HN -0.052 nan 8.240 nan 0.000 0.499 80 L N 1.877 123.061 121.223 -0.064 0.000 2.344 80 L HA 0.514 4.854 4.340 0.000 0.000 0.272 80 L C 1.309 178.163 176.870 -0.028 0.000 1.035 80 L CA -0.737 54.055 54.840 -0.079 0.000 0.807 80 L CB 1.219 43.189 42.059 -0.147 0.000 1.237 80 L HN 0.681 nan 8.230 nan 0.000 0.442 81 Q N 0.634 120.441 119.800 0.011 0.000 2.170 81 Q HA -0.097 4.243 4.340 0.000 0.000 0.203 81 Q C -0.184 175.930 176.000 0.189 0.000 0.976 81 Q CA 1.436 57.301 55.803 0.104 0.000 0.858 81 Q CB 0.146 28.987 28.738 0.172 0.000 0.907 81 Q HN 0.665 nan 8.270 nan 0.000 0.433 82 H N -4.840 114.200 119.070 -0.051 0.000 2.935 82 H HA 0.265 4.821 4.556 0.000 0.000 0.297 82 H C -3.145 172.130 175.328 -0.089 0.000 1.423 82 H CA -1.977 54.041 56.048 -0.051 0.000 1.161 82 H CB 0.211 29.954 29.762 -0.032 0.000 1.841 82 H HN -0.241 nan 8.280 nan 0.000 0.506 83 P HA 0.178 nan 4.420 nan 0.000 0.271 83 P C 0.147 177.183 177.300 -0.439 0.000 1.226 83 P CA 0.031 62.921 63.100 -0.349 0.000 0.765 83 P CB 1.433 33.032 31.700 -0.169 0.000 0.835 84 V N 0.697 120.305 119.914 -0.510 0.000 3.181 84 V HA 0.741 4.861 4.120 0.000 0.000 0.314 84 V C -0.352 175.579 176.094 -0.272 0.000 1.173 84 V CA -1.169 60.924 62.300 -0.345 0.000 1.052 84 V CB 2.070 33.694 31.823 -0.331 0.000 1.123 84 V HN 0.480 nan 8.190 nan 0.000 0.454 85 K N 0.551 120.893 120.400 -0.096 0.000 2.896 85 K HA 0.549 4.869 4.320 0.000 0.000 0.228 85 K C -0.117 176.493 176.600 0.016 0.000 1.151 85 K CA 0.113 56.408 56.287 0.015 0.000 1.035 85 K CB 0.600 33.212 32.500 0.187 0.000 1.263 85 K HN 1.326 nan 8.250 nan 0.000 0.574 86 G N 1.117 109.900 108.800 -0.028 0.000 2.572 86 G HA2 0.534 4.494 3.960 0.000 0.000 0.261 86 G HA3 0.534 4.494 3.960 0.000 0.000 0.261 86 G C -1.054 173.856 174.900 0.017 0.000 1.197 86 G CA -0.366 44.725 45.100 -0.015 0.000 0.870 86 G HN 0.361 nan 8.290 nan 0.000 0.548 87 V N 0.078 120.014 119.914 0.036 0.000 3.242 87 V HA 0.772 4.892 4.120 0.000 0.000 0.298 87 V C -1.662 174.505 176.094 0.122 0.000 1.352 87 V CA -0.774 61.565 62.300 0.064 0.000 1.052 87 V CB 2.379 34.238 31.823 0.059 0.000 1.101 87 V HN 1.207 nan 8.190 nan 0.000 0.446 88 H N 2.081 121.149 119.070 -0.004 0.000 3.114 88 H HA 0.345 4.901 4.556 0.000 0.000 0.325 88 H C 0.090 175.421 175.328 0.005 0.000 1.206 88 H CA 0.697 56.744 56.048 -0.001 0.000 1.316 88 H CB 2.080 31.834 29.762 -0.013 0.000 1.981 88 H HN 1.000 nan 8.280 nan 0.000 0.527 89 T N 2.756 117.082 114.554 -0.380 0.000 13.889 89 T HA -0.279 4.071 4.350 0.000 0.000 0.419 89 T C 1.058 175.732 174.700 -0.044 0.000 1.441 89 T CA 2.397 64.407 62.100 -0.151 0.000 2.341 89 T CB -1.576 67.330 68.868 0.063 0.000 2.774 89 T HN 0.910 nan 8.240 nan 0.000 0.402 90 G N 0.761 109.571 108.800 0.017 0.000 4.100 90 G HA2 0.476 4.436 3.960 0.000 0.000 0.294 90 G HA3 0.476 4.436 3.960 0.000 0.000 0.294 90 G C -0.242 174.685 174.900 0.045 0.000 1.040 90 G CA 0.987 46.101 45.100 0.023 0.000 0.829 90 G HN 0.786 nan 8.290 nan 0.000 0.505 91 S N 0.997 116.731 115.700 0.057 0.000 2.594 91 S HA 0.475 4.945 4.470 0.000 0.000 0.322 91 S C -0.049 174.587 174.600 0.061 0.000 1.085 91 S CA -0.825 57.408 58.200 0.056 0.000 1.116 91 S CB 0.335 63.562 63.200 0.044 0.000 0.979 91 S HN 0.287 nan 8.310 nan 0.000 0.465 92 R N 3.620 124.171 120.500 0.085 0.000 2.202 92 R HA 0.426 4.766 4.340 0.000 0.000 0.334 92 R C -0.729 175.597 176.300 0.044 0.000 1.036 92 R CA -0.466 55.701 56.100 0.113 0.000 0.878 92 R CB 0.856 31.285 30.300 0.214 0.000 1.067 92 R HN 0.382 nan 8.270 nan 0.000 0.457 93 V N 4.060 123.983 119.914 0.015 0.000 2.667 93 V HA 0.470 4.590 4.120 0.000 0.000 0.308 93 V C -0.549 175.563 176.094 0.030 0.000 1.048 93 V CA -0.904 61.364 62.300 -0.053 0.000 0.928 93 V CB 1.694 33.476 31.823 -0.069 0.000 1.004 93 V HN 0.629 nan 8.190 nan 0.000 0.444 94 F N 4.932 124.775 119.950 -0.177 0.000 2.499 94 F HA 0.806 5.333 4.527 0.000 0.000 0.333 94 F C -0.592 175.146 175.800 -0.103 0.000 1.138 94 F CA -0.680 57.261 58.000 -0.098 0.000 0.945 94 F CB 1.688 40.663 39.000 -0.041 0.000 1.181 94 F HN 0.467 nan 8.300 nan 0.000 0.435 95 M N 5.264 124.411 119.600 -0.755 0.000 2.578 95 M HA 0.490 4.970 4.480 0.000 0.000 0.321 95 M C -1.249 174.526 176.300 -0.875 0.000 1.182 95 M CA -0.169 54.754 55.300 -0.628 0.000 0.965 95 M CB 1.908 34.281 32.600 -0.378 0.000 1.694 95 M HN 0.706 nan 8.290 nan 0.000 0.461 96 Q N 4.264 123.760 119.800 -0.507 0.000 2.327 96 Q HA 0.505 4.845 4.340 0.000 0.000 0.265 96 Q C -2.840 173.067 176.000 -0.155 0.000 0.993 96 Q CA -1.726 53.875 55.803 -0.336 0.000 0.885 96 Q CB 2.509 31.122 28.738 -0.209 0.000 1.379 96 Q HN 0.345 nan 8.270 nan 0.000 0.408 97 P HA 0.213 nan 4.420 nan 0.000 0.271 97 P C -1.285 176.003 177.300 -0.019 0.000 1.216 97 P CA 0.125 63.191 63.100 -0.058 0.000 0.776 97 P CB 1.296 32.973 31.700 -0.038 0.000 0.881 98 A N 2.455 125.269 122.820 -0.009 0.000 2.386 98 A HA 0.551 4.871 4.320 0.000 0.000 0.308 98 A C 0.240 177.832 177.584 0.014 0.000 1.128 98 A CA -0.696 51.346 52.037 0.008 0.000 0.789 98 A CB 1.065 20.071 19.000 0.011 0.000 1.325 98 A HN 0.493 nan 8.150 nan 0.000 0.437 99 S N -0.278 115.432 115.700 0.017 0.000 2.584 99 S HA 0.145 4.615 4.470 0.000 0.000 0.270 99 S C 0.170 174.782 174.600 0.020 0.000 1.346 99 S CA -0.235 57.975 58.200 0.018 0.000 1.018 99 S CB 0.015 63.224 63.200 0.017 0.000 0.899 99 S HN 0.572 nan 8.310 nan 0.000 0.542 100 E N 1.127 121.339 120.200 0.020 0.000 2.415 100 E HA 0.316 4.666 4.350 0.000 0.000 0.260 100 E C 1.076 177.684 176.600 0.014 0.000 1.016 100 E CA 0.611 57.025 56.400 0.022 0.000 0.924 100 E CB 0.238 29.948 29.700 0.018 0.000 0.961 100 E HN 0.947 nan 8.360 nan 0.000 0.459 101 G N 3.081 111.890 108.800 0.015 0.000 2.218 101 G HA2 -0.294 3.666 3.960 0.000 0.000 0.216 101 G HA3 -0.294 3.666 3.960 0.000 0.000 0.216 101 G C 1.152 176.059 174.900 0.011 0.000 0.994 101 G CA 0.223 45.327 45.100 0.006 0.000 0.637 101 G HN 0.527 nan 8.290 nan 0.000 0.505 102 T N 1.127 115.691 114.554 0.017 0.000 2.929 102 T HA 0.367 4.717 4.350 0.000 0.000 0.271 102 T C 1.891 176.602 174.700 0.019 0.000 1.085 102 T CA 2.009 64.119 62.100 0.018 0.000 1.125 102 T CB -0.478 68.402 68.868 0.019 0.000 0.874 102 T HN 2.242 nan 8.240 nan 0.000 0.494 103 G N 0.903 109.718 108.800 0.026 0.000 2.829 103 G HA2 -0.197 3.763 3.960 0.000 0.000 0.628 103 G HA3 -0.197 3.763 3.960 0.000 0.000 0.628 103 G C -0.543 174.373 174.900 0.028 0.000 1.412 103 G CA -0.425 44.693 45.100 0.030 0.000 0.864 103 G HN 0.548 nan 8.290 nan 0.000 0.544 104 I N 0.770 121.357 120.570 0.028 0.000 2.428 104 I HA 0.746 4.916 4.170 0.000 0.000 0.296 104 I C 0.527 176.648 176.117 0.007 0.000 0.985 104 I CA -1.456 59.852 61.300 0.013 0.000 1.260 104 I CB 0.750 38.757 38.000 0.012 0.000 1.389 104 I HN 0.688 nan 8.210 nan 0.000 0.484 105 I N 5.516 126.086 120.570 -0.000 0.000 2.563 105 I HA 0.776 4.946 4.170 0.000 0.000 0.281 105 I C -0.951 175.162 176.117 -0.007 0.000 1.110 105 I CA -0.385 60.916 61.300 0.001 0.000 1.073 105 I CB 1.185 39.191 38.000 0.010 0.000 1.215 105 I HN 0.578 nan 8.210 nan 0.000 0.460 106 A N 3.627 126.439 122.820 -0.013 0.000 2.602 106 A HA 0.913 5.233 4.320 0.000 0.000 0.290 106 A C 0.002 177.573 177.584 -0.021 0.000 1.114 106 A CA -0.355 51.668 52.037 -0.024 0.000 0.683 106 A CB 1.117 20.094 19.000 -0.039 0.000 1.281 106 A HN 0.931 nan 8.150 nan 0.000 0.416 107 G N -0.630 108.153 108.800 -0.029 0.000 2.630 107 G HA2 0.401 4.361 3.960 0.000 0.000 0.236 107 G HA3 0.401 4.361 3.960 0.000 0.000 0.236 107 G C 1.119 176.009 174.900 -0.017 0.000 1.248 107 G CA 0.280 45.367 45.100 -0.022 0.000 0.844 107 G HN 1.734 nan 8.290 nan 0.000 0.588 108 G N -0.251 108.544 108.800 -0.010 0.000 2.615 108 G HA2 0.143 4.103 3.960 0.000 0.000 0.213 108 G HA3 0.143 4.103 3.960 0.000 0.000 0.213 108 G C 1.240 176.135 174.900 -0.008 0.000 1.135 108 G CA 1.482 46.579 45.100 -0.005 0.000 0.772 108 G HN 1.020 nan 8.290 nan 0.000 0.542 109 A N -1.054 121.757 122.820 -0.015 0.000 2.287 109 A HA 0.525 4.845 4.320 0.000 0.000 0.214 109 A C 2.041 179.607 177.584 -0.031 0.000 1.228 109 A CA 0.163 52.189 52.037 -0.019 0.000 0.939 109 A CB 0.130 19.118 19.000 -0.020 0.000 0.992 109 A HN 0.273 nan 8.150 nan 0.000 0.502 110 M N 0.189 119.767 119.600 -0.038 0.000 2.191 110 M HA -0.050 4.430 4.480 0.000 0.000 0.262 110 M C 2.413 178.683 176.300 -0.049 0.000 1.083 110 M CA 1.529 56.797 55.300 -0.053 0.000 1.154 110 M CB -0.275 32.289 32.600 -0.060 0.000 1.344 110 M HN 0.600 nan 8.290 nan 0.000 0.431 111 R N 0.852 121.330 120.500 -0.036 0.000 2.139 111 R HA -0.111 4.229 4.340 0.000 0.000 0.243 111 R C 1.938 178.222 176.300 -0.026 0.000 1.145 111 R CA 1.555 57.636 56.100 -0.031 0.000 0.976 111 R CB -1.185 29.105 30.300 -0.017 0.000 0.866 111 R HN 0.280 nan 8.270 nan 0.000 0.449 112 A N 2.034 124.842 122.820 -0.020 0.000 1.896 112 A HA -0.257 4.063 4.320 0.000 0.000 0.220 112 A C 2.551 180.125 177.584 -0.016 0.000 1.206 112 A CA 2.896 54.926 52.037 -0.011 0.000 0.647 112 A CB -1.036 17.961 19.000 -0.004 0.000 0.828 112 A HN 0.386 nan 8.150 nan 0.000 0.455 113 V N -2.206 117.689 119.914 -0.031 0.000 2.323 113 V HA -0.135 3.985 4.120 0.000 0.000 0.244 113 V C 2.337 178.398 176.094 -0.055 0.000 1.041 113 V CA 1.734 64.009 62.300 -0.042 0.000 1.025 113 V CB -1.194 30.586 31.823 -0.072 0.000 0.656 113 V HN 0.463 nan 8.190 nan 0.000 0.451 114 L N 0.240 121.424 121.223 -0.066 0.000 2.189 114 L HA -0.165 4.175 4.340 0.000 0.000 0.214 114 L C 2.987 179.812 176.870 -0.074 0.000 1.097 114 L CA 2.160 56.952 54.840 -0.079 0.000 0.764 114 L CB -0.720 41.293 42.059 -0.078 0.000 0.900 114 L HN 0.515 nan 8.230 nan 0.000 0.436 115 E N 0.709 120.882 120.200 -0.044 0.000 2.016 115 E HA -0.165 4.185 4.350 0.000 0.000 0.190 115 E C 2.119 178.702 176.600 -0.028 0.000 0.985 115 E CA 1.904 58.290 56.400 -0.024 0.000 0.802 115 E CB -0.061 29.639 29.700 -0.000 0.000 0.762 115 E HN 0.363 nan 8.360 nan 0.000 0.448 116 V N -0.840 119.063 119.914 -0.019 0.000 3.383 116 V HA 0.090 4.210 4.120 0.000 0.000 0.272 116 V C 1.940 178.016 176.094 -0.030 0.000 1.181 116 V CA 1.493 63.786 62.300 -0.012 0.000 1.171 116 V CB -0.600 31.224 31.823 0.002 0.000 0.800 116 V HN 0.283 nan 8.190 nan 0.000 0.515 117 A N 0.051 122.836 122.820 -0.057 0.000 2.081 117 A HA 0.514 4.834 4.320 0.000 0.000 0.214 117 A C 2.157 179.674 177.584 -0.111 0.000 1.158 117 A CA 1.130 53.122 52.037 -0.075 0.000 0.724 117 A CB -0.302 18.645 19.000 -0.088 0.000 0.826 117 A HN 1.610 nan 8.150 nan 0.000 0.463 118 G N -1.755 106.947 108.800 -0.163 0.000 2.201 118 G HA2 -0.183 3.777 3.960 0.000 0.000 0.212 118 G HA3 -0.183 3.777 3.960 0.000 0.000 0.212 118 G C 0.187 174.722 174.900 -0.608 0.000 0.994 118 G CA -0.080 44.844 45.100 -0.293 0.000 0.644 118 G HN 0.874 nan 8.290 nan 0.000 0.508 119 V N 2.386 122.074 119.914 -0.377 0.000 2.529 119 V HA 0.349 4.469 4.120 0.000 0.000 0.292 119 V C 1.421 177.308 176.094 -0.345 0.000 1.028 119 V CA 0.381 62.487 62.300 -0.323 0.000 1.074 119 V CB 0.850 32.573 31.823 -0.167 0.000 0.958 119 V HN 0.362 nan 8.190 nan 0.000 0.481 120 H N 2.381 121.438 119.070 -0.022 0.000 2.501 120 H HA 0.252 4.808 4.556 0.000 0.000 0.281 120 H C 0.110 175.427 175.328 -0.017 0.000 0.988 120 H CA 0.216 56.254 56.048 -0.017 0.000 1.232 120 H CB 0.641 30.395 29.762 -0.012 0.000 1.455 120 H HN 0.562 nan 8.280 nan 0.000 0.501 121 N N 1.823 120.577 118.700 0.091 0.000 2.573 121 N HA 0.356 5.096 4.740 0.000 0.000 0.262 121 N C -0.732 174.782 175.510 0.005 0.000 1.029 121 N CA -0.104 52.974 53.050 0.045 0.000 0.882 121 N CB 2.864 41.380 38.487 0.048 0.000 1.204 121 N HN -0.022 nan 8.380 nan 0.000 0.519 122 V N -1.055 118.855 119.914 -0.006 0.000 3.048 122 V HA 0.602 4.722 4.120 0.000 0.000 0.303 122 V C -0.861 175.224 176.094 -0.016 0.000 1.214 122 V CA -1.225 61.057 62.300 -0.029 0.000 0.984 122 V CB 1.840 33.625 31.823 -0.064 0.000 1.054 122 V HN 0.284 nan 8.190 nan 0.000 0.430 123 L N 0.773 121.991 121.223 -0.009 0.000 2.732 123 L HA 0.992 5.332 4.340 0.000 0.000 0.246 123 L C 0.351 177.250 176.870 0.048 0.000 1.407 123 L CA -0.559 54.296 54.840 0.024 0.000 0.861 123 L CB 0.190 42.279 42.059 0.050 0.000 1.161 123 L HN 0.957 nan 8.230 nan 0.000 0.510 124 A N 1.040 123.858 122.820 -0.003 0.000 2.271 124 A HA 0.909 5.229 4.320 0.000 0.000 0.288 124 A C -0.010 177.598 177.584 0.039 0.000 1.094 124 A CA -0.351 51.685 52.037 -0.002 0.000 0.828 124 A CB 1.233 20.167 19.000 -0.110 0.000 1.091 124 A HN 0.482 nan 8.150 nan 0.000 0.493 125 K N -0.612 119.824 120.400 0.061 0.000 2.557 125 K HA 0.660 4.980 4.320 0.000 0.000 0.257 125 K C -1.377 175.012 176.600 -0.350 0.000 0.933 125 K CA 0.377 56.605 56.287 -0.098 0.000 0.820 125 K CB 1.653 34.117 32.500 -0.059 0.000 1.330 125 K HN 1.281 nan 8.250 nan 0.000 0.432 126 A N 3.484 126.054 122.820 -0.416 0.000 2.355 126 A HA 0.783 5.103 4.320 0.000 0.000 0.317 126 A C -1.429 175.862 177.584 -0.489 0.000 1.094 126 A CA -0.622 51.119 52.037 -0.493 0.000 0.764 126 A CB 0.391 19.271 19.000 -0.200 0.000 1.230 126 A HN 0.613 nan 8.150 nan 0.000 0.448 127 Y N 0.971 121.288 120.300 0.029 0.000 2.833 127 Y HA 0.806 5.356 4.550 0.000 0.000 0.323 127 Y C 1.460 177.368 175.900 0.013 0.000 1.220 127 Y CA -0.188 57.920 58.100 0.014 0.000 1.174 127 Y CB -0.011 38.451 38.460 0.002 0.000 1.404 127 Y HN 1.498 nan 8.280 nan 0.000 0.607 128 G N 0.188 109.115 108.800 0.211 0.000 2.536 128 G HA2 -0.305 3.655 3.960 0.000 0.000 0.277 128 G HA3 -0.305 3.655 3.960 0.000 0.000 0.277 128 G C -0.121 174.822 174.900 0.072 0.000 1.155 128 G CA 0.023 45.190 45.100 0.112 0.000 0.960 128 G HN 0.929 nan 8.290 nan 0.000 0.544 129 S N 0.723 116.456 115.700 0.054 0.000 2.525 129 S HA 0.562 5.032 4.470 0.000 0.000 0.278 129 S C 1.413 176.030 174.600 0.028 0.000 1.234 129 S CA 0.999 59.222 58.200 0.037 0.000 1.058 129 S CB 1.170 64.390 63.200 0.033 0.000 0.983 129 S HN 1.779 nan 8.310 nan 0.000 0.495 130 T N 1.486 116.051 114.554 0.020 0.000 3.105 130 T HA 0.216 4.566 4.350 0.000 0.000 0.253 130 T C 0.418 175.118 174.700 0.000 0.000 1.047 130 T CA -0.423 61.681 62.100 0.007 0.000 0.944 130 T CB -0.724 68.149 68.868 0.009 0.000 1.016 130 T HN 0.627 nan 8.240 nan 0.000 0.544 131 N N 3.386 122.088 118.700 0.003 0.000 2.412 131 N HA 0.096 4.836 4.740 0.000 0.000 0.254 131 N C -0.856 174.641 175.510 -0.021 0.000 1.232 131 N CA -1.188 51.859 53.050 -0.007 0.000 0.880 131 N CB 1.046 39.531 38.487 -0.004 0.000 1.076 131 N HN 0.017 nan 8.380 nan 0.000 0.458 132 P HA -0.211 nan 4.420 nan 0.000 0.210 132 P C 1.330 178.585 177.300 -0.074 0.000 1.189 132 P CA 1.577 64.649 63.100 -0.046 0.000 0.920 132 P CB -0.021 31.654 31.700 -0.041 0.000 0.782 133 I N -0.214 120.278 120.570 -0.130 0.000 2.285 133 I HA -0.302 3.868 4.170 0.000 0.000 0.253 133 I C 2.189 178.244 176.117 -0.103 0.000 1.104 133 I CA 1.671 62.852 61.300 -0.200 0.000 1.372 133 I CB -0.738 37.073 38.000 -0.315 0.000 1.057 133 I HN 0.063 nan 8.210 nan 0.000 0.431 134 N N -0.275 118.396 118.700 -0.048 0.000 2.439 134 N HA 0.014 4.754 4.740 0.000 0.000 0.176 134 N C 1.928 177.428 175.510 -0.017 0.000 1.029 134 N CA 0.694 53.749 53.050 0.009 0.000 0.886 134 N CB -0.076 38.458 38.487 0.078 0.000 1.057 134 N HN 0.124 nan 8.380 nan 0.000 0.437 135 V N 1.668 121.565 119.914 -0.028 0.000 2.219 135 V HA -0.209 3.911 4.120 0.000 0.000 0.248 135 V C 2.486 178.531 176.094 -0.081 0.000 1.053 135 V CA 1.711 63.986 62.300 -0.043 0.000 1.009 135 V CB -0.780 31.018 31.823 -0.041 0.000 0.636 135 V HN 0.102 nan 8.190 nan 0.000 0.445 136 V N 0.336 120.197 119.914 -0.088 0.000 2.250 136 V HA -0.415 3.705 4.120 0.000 0.000 0.253 136 V C 2.614 178.565 176.094 -0.238 0.000 1.065 136 V CA 3.106 65.331 62.300 -0.125 0.000 1.039 136 V CB -0.591 31.194 31.823 -0.063 0.000 0.647 136 V HN 0.611 nan 8.190 nan 0.000 0.446 137 R N -0.305 120.038 120.500 -0.262 0.000 2.096 137 R HA -0.157 4.184 4.340 0.000 0.000 0.240 137 R C 2.299 178.408 176.300 -0.317 0.000 1.139 137 R CA 2.027 57.872 56.100 -0.425 0.000 0.952 137 R CB -0.701 29.317 30.300 -0.469 0.000 0.854 137 R HN 0.654 nan 8.270 nan 0.000 0.436 138 A N -0.262 122.458 122.820 -0.166 0.000 1.898 138 A HA -0.115 4.205 4.320 0.000 0.000 0.216 138 A C 2.142 179.662 177.584 -0.108 0.000 1.181 138 A CA 1.921 53.922 52.037 -0.060 0.000 0.620 138 A CB -0.806 18.201 19.000 0.012 0.000 0.819 138 A HN 0.493 nan 8.150 nan 0.000 0.442 139 T N 0.567 115.038 114.554 -0.138 0.000 2.720 139 T HA -0.135 4.215 4.350 0.000 0.000 0.268 139 T C 1.803 176.398 174.700 -0.175 0.000 1.037 139 T CA 1.596 63.610 62.100 -0.144 0.000 1.144 139 T CB -0.440 68.345 68.868 -0.138 0.000 0.864 139 T HN 0.435 nan 8.240 nan 0.000 0.444 140 I N 1.354 121.777 120.570 -0.246 0.000 2.179 140 I HA -0.173 3.997 4.170 0.000 0.000 0.242 140 I C 2.709 178.704 176.117 -0.204 0.000 1.088 140 I CA 1.379 62.512 61.300 -0.277 0.000 1.357 140 I CB -0.463 37.237 38.000 -0.500 0.000 1.051 140 I HN 0.278 nan 8.210 nan 0.000 0.409 141 D N 1.289 121.579 120.400 -0.184 0.000 2.149 141 D HA -0.198 4.442 4.640 0.000 0.000 0.194 141 D C 2.091 178.340 176.300 -0.084 0.000 1.001 141 D CA 1.862 55.799 54.000 -0.105 0.000 0.849 141 D CB -0.078 40.690 40.800 -0.053 0.000 0.939 141 D HN 0.388 nan 8.370 nan 0.000 0.449 142 G N 1.055 109.796 108.800 -0.099 0.000 2.446 142 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 142 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 142 G C 2.050 176.880 174.900 -0.117 0.000 1.168 142 G CA 0.839 45.876 45.100 -0.106 0.000 0.771 142 G HN 0.346 nan 8.290 nan 0.000 0.551 143 L N 0.269 121.417 121.223 -0.125 0.000 2.012 143 L HA -0.056 4.284 4.340 0.000 0.000 0.210 143 L C 2.474 179.296 176.870 -0.080 0.000 1.073 143 L CA 1.213 55.984 54.840 -0.114 0.000 0.748 143 L CB -0.506 41.483 42.059 -0.115 0.000 0.891 143 L HN 0.246 nan 8.230 nan 0.000 0.431 144 E N -0.064 120.091 120.200 -0.075 0.000 2.482 144 E HA -0.139 4.211 4.350 0.000 0.000 0.200 144 E C 1.188 177.772 176.600 -0.026 0.000 1.147 144 E CA 0.023 56.396 56.400 -0.046 0.000 0.912 144 E CB -0.113 29.558 29.700 -0.048 0.000 0.938 144 E HN 0.401 nan 8.360 nan 0.000 0.519 145 N N 0.480 119.163 118.700 -0.028 0.000 2.428 145 N HA -0.002 4.738 4.740 0.000 0.000 0.249 145 N C 0.381 175.911 175.510 0.034 0.000 1.092 145 N CA -0.006 53.044 53.050 0.000 0.000 0.833 145 N CB 0.403 38.888 38.487 -0.004 0.000 1.575 145 N HN 0.105 nan 8.380 nan 0.000 0.476 146 M N 2.522 122.123 119.600 0.002 0.000 2.453 146 M HA 0.022 4.502 4.480 0.000 0.000 0.420 146 M C -1.046 175.369 176.300 0.192 0.000 1.649 146 M CA 0.422 55.772 55.300 0.083 0.000 0.937 146 M CB -0.846 31.686 32.600 -0.114 0.000 2.111 146 M HN -0.080 nan 8.290 nan 0.000 0.497 147 N N 2.715 121.597 118.700 0.303 0.000 2.525 147 N HA 0.332 5.072 4.740 0.000 0.000 0.271 147 N C -0.319 175.225 175.510 0.056 0.000 1.194 147 N CA -0.258 52.847 53.050 0.091 0.000 0.964 147 N CB 1.060 39.543 38.487 -0.007 0.000 1.126 147 N HN 0.803 nan 8.380 nan 0.000 0.452 148 S N 0.814 116.526 115.700 0.021 0.000 2.617 148 S HA 0.416 4.887 4.470 0.000 0.000 0.283 148 S C -1.719 172.871 174.600 -0.016 0.000 1.189 148 S CA -1.225 56.982 58.200 0.012 0.000 1.036 148 S CB 2.056 65.263 63.200 0.011 0.000 1.014 148 S HN 0.395 nan 8.310 nan 0.000 0.522 149 P HA -0.187 nan 4.420 nan 0.000 0.217 149 P C 1.235 178.524 177.300 -0.018 0.000 1.150 149 P CA 1.313 64.397 63.100 -0.025 0.000 0.832 149 P CB -0.002 31.688 31.700 -0.017 0.000 0.787 150 E N -1.048 119.146 120.200 -0.010 0.000 2.274 150 E HA -0.113 4.237 4.350 0.000 0.000 0.194 150 E C 1.905 178.500 176.600 -0.008 0.000 0.996 150 E CA 0.752 57.148 56.400 -0.008 0.000 0.840 150 E CB -0.779 28.919 29.700 -0.004 0.000 0.772 150 E HN 0.163 nan 8.360 nan 0.000 0.491 151 M N 1.211 120.805 119.600 -0.009 0.000 2.248 151 M HA 0.003 4.483 4.480 0.000 0.000 0.265 151 M C 2.256 178.547 176.300 -0.015 0.000 1.079 151 M CA 0.508 55.802 55.300 -0.009 0.000 1.150 151 M CB -0.255 32.342 32.600 -0.005 0.000 1.366 151 M HN -0.011 nan 8.290 nan 0.000 0.433 152 V N 0.795 120.694 119.914 -0.025 0.000 2.332 152 V HA -0.269 3.851 4.120 0.000 0.000 0.248 152 V C 2.651 178.731 176.094 -0.023 0.000 1.055 152 V CA 1.893 64.174 62.300 -0.032 0.000 1.038 152 V CB -1.519 30.274 31.823 -0.050 0.000 0.651 152 V HN 0.527 nan 8.190 nan 0.000 0.450 153 A N -0.076 122.733 122.820 -0.019 0.000 1.877 153 A HA -0.101 4.219 4.320 0.000 0.000 0.216 153 A C 2.455 180.033 177.584 -0.010 0.000 1.186 153 A CA 2.112 54.141 52.037 -0.014 0.000 0.620 153 A CB -0.868 18.125 19.000 -0.011 0.000 0.822 153 A HN 0.569 nan 8.150 nan 0.000 0.443 154 A N -0.030 122.785 122.820 -0.009 0.000 1.865 154 A HA -0.224 4.096 4.320 0.000 0.000 0.217 154 A C 2.146 179.726 177.584 -0.006 0.000 1.191 154 A CA 2.240 54.273 52.037 -0.006 0.000 0.623 154 A CB -0.614 18.383 19.000 -0.005 0.000 0.826 154 A HN 0.580 nan 8.150 nan 0.000 0.444 155 K N 0.226 120.621 120.400 -0.008 0.000 2.015 155 K HA -0.202 4.118 4.320 0.000 0.000 0.216 155 K C 1.162 177.758 176.600 -0.007 0.000 1.052 155 K CA 1.820 58.103 56.287 -0.007 0.000 0.937 155 K CB -0.189 32.305 32.500 -0.010 0.000 0.719 155 K HN 0.593 nan 8.250 nan 0.000 0.446 156 R N -0.072 120.422 120.500 -0.009 0.000 3.311 156 R HA 0.242 4.582 4.340 0.000 0.000 0.332 156 R C 0.349 176.644 176.300 -0.007 0.000 1.317 156 R CA -0.153 55.942 56.100 -0.008 0.000 1.192 156 R CB 1.041 31.334 30.300 -0.010 0.000 1.454 156 R HN 0.226 nan 8.270 nan 0.000 0.605 157 G N 1.060 109.857 108.800 -0.006 0.000 3.267 157 G HA2 0.377 4.337 3.960 0.000 0.000 0.200 157 G HA3 0.377 4.337 3.960 0.000 0.000 0.200 157 G C -0.991 173.906 174.900 -0.004 0.000 1.603 157 G CA -0.614 44.483 45.100 -0.005 0.000 0.753 157 G HN 0.211 nan 8.290 nan 0.000 0.755 158 K N 0.000 120.398 120.400 -0.003 0.000 2.780 158 K HA 0.000 4.320 4.320 0.000 0.000 0.191 158 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 158 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543