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 2gbv_1_H DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGATSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH AIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAAGVIG 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 0.000 177.622 177.584 0.063 0.000 1.274 1 A CA 0.000 52.072 52.037 0.058 0.000 0.836 1 A CB 0.000 19.040 19.000 0.067 0.000 0.831 2 T N 2.270 116.865 114.554 0.068 0.000 2.909 2 T HA 0.617 4.967 4.350 -0.000 0.000 0.289 2 T C -0.066 174.693 174.700 0.098 0.000 1.005 2 T CA -0.325 61.815 62.100 0.066 0.000 1.084 2 T CB 0.984 69.882 68.868 0.050 0.000 0.975 2 T HN 0.606 nan 8.240 nan 0.000 0.509 3 K N 0.425 120.880 120.400 0.091 0.000 2.435 3 K HA 0.813 5.133 4.320 -0.000 0.000 0.251 3 K C -0.924 175.727 176.600 0.085 0.000 0.954 3 K CA -1.014 55.344 56.287 0.119 0.000 0.820 3 K CB 2.591 35.163 32.500 0.121 0.000 1.292 3 K HN 0.715 nan 8.250 nan 0.000 0.436 4 A N 0.771 123.662 122.820 0.118 0.000 2.593 4 A HA 0.824 5.144 4.320 -0.000 0.000 0.290 4 A C -1.749 175.937 177.584 0.170 0.000 1.126 4 A CA -0.723 51.365 52.037 0.086 0.000 0.695 4 A CB 2.051 21.030 19.000 -0.034 0.000 1.290 4 A HN 0.398 nan 8.150 nan 0.000 0.414 5 V N -0.847 119.147 119.914 0.132 0.000 3.120 5 V HA 0.839 4.959 4.120 -0.000 0.000 0.303 5 V C -1.044 175.126 176.094 0.127 0.000 1.238 5 V CA 0.237 62.611 62.300 0.124 0.000 1.008 5 V CB 2.001 33.829 31.823 0.008 0.000 1.064 5 V HN 2.255 nan 8.190 nan 0.000 0.434 6 A N 4.608 127.516 122.820 0.146 0.000 2.374 6 A HA 0.825 5.145 4.320 -0.000 0.000 0.305 6 A C -1.319 176.289 177.584 0.041 0.000 1.053 6 A CA -0.500 51.596 52.037 0.099 0.000 0.726 6 A CB 1.955 21.056 19.000 0.170 0.000 1.229 6 A HN 1.102 nan 8.150 nan 0.000 0.431 7 V N 4.034 123.958 119.914 0.016 0.000 2.333 7 V HA 0.268 4.388 4.120 -0.000 0.000 0.274 7 V C -0.105 175.991 176.094 0.002 0.000 1.028 7 V CA -0.156 62.145 62.300 0.001 0.000 0.851 7 V CB 0.775 32.593 31.823 -0.007 0.000 1.000 7 V HN 0.732 nan 8.190 nan 0.000 0.456 8 L N 6.291 127.516 121.223 0.005 0.000 2.290 8 L HA 0.530 4.870 4.340 -0.000 0.000 0.284 8 L C 0.193 177.055 176.870 -0.013 0.000 1.078 8 L CA -0.024 54.817 54.840 0.002 0.000 0.815 8 L CB 0.520 42.590 42.059 0.018 0.000 1.162 8 L HN 0.576 nan 8.230 nan 0.000 0.435 9 K N 1.902 122.290 120.400 -0.020 0.000 2.482 9 K HA 0.834 5.154 4.320 -0.000 0.000 0.257 9 K C -0.330 176.253 176.600 -0.030 0.000 0.969 9 K CA -0.785 55.488 56.287 -0.023 0.000 0.842 9 K CB 2.700 35.188 32.500 -0.020 0.000 1.359 9 K HN 0.693 nan 8.250 nan 0.000 0.441 10 G N -0.183 108.599 108.800 -0.029 0.000 2.782 10 G HA2 0.150 4.110 3.960 -0.000 0.000 0.304 10 G HA3 0.150 4.110 3.960 -0.000 0.000 0.304 10 G C -0.690 174.196 174.900 -0.023 0.000 1.315 10 G CA -0.448 44.633 45.100 -0.031 0.000 0.791 10 G HN 0.503 nan 8.290 nan 0.000 0.519 11 D N -0.258 120.129 120.400 -0.021 0.000 2.289 11 D HA 0.120 4.760 4.640 -0.000 0.000 0.207 11 D C 1.530 177.822 176.300 -0.013 0.000 0.966 11 D CA 1.076 55.067 54.000 -0.015 0.000 0.868 11 D CB 0.436 41.229 40.800 -0.012 0.000 0.943 11 D HN 0.425 nan 8.370 nan 0.000 0.514 12 G N 1.053 109.844 108.800 -0.016 0.000 2.736 12 G HA2 0.308 4.268 3.960 -0.000 0.000 0.229 12 G HA3 0.308 4.268 3.960 -0.000 0.000 0.229 12 G C -1.626 173.263 174.900 -0.018 0.000 1.380 12 G CA -0.542 44.550 45.100 -0.014 0.000 1.040 12 G HN -0.089 nan 8.290 nan 0.000 0.568 13 P HA 0.116 nan 4.420 nan 0.000 0.245 13 P C 0.286 177.567 177.300 -0.032 0.000 1.206 13 P CA -0.023 63.063 63.100 -0.022 0.000 0.781 13 P CB 0.197 31.886 31.700 -0.019 0.000 0.994 14 V N 2.803 122.692 119.914 -0.041 0.000 2.521 14 V HA 0.086 4.206 4.120 -0.000 0.000 0.286 14 V C 0.572 176.640 176.094 -0.044 0.000 1.034 14 V CA 0.411 62.677 62.300 -0.056 0.000 1.045 14 V CB -0.160 31.618 31.823 -0.075 0.000 0.974 14 V HN 0.315 nan 8.190 nan 0.000 0.480 15 Q N 3.874 123.648 119.800 -0.042 0.000 2.435 15 Q HA 0.854 5.194 4.340 -0.000 0.000 0.282 15 Q C -0.557 175.423 176.000 -0.033 0.000 1.020 15 Q CA -0.886 54.898 55.803 -0.032 0.000 0.820 15 Q CB 2.746 31.468 28.738 -0.026 0.000 1.436 15 Q HN 0.789 nan 8.270 nan 0.000 0.395 16 G N 0.772 109.557 108.800 -0.025 0.000 2.523 16 G HA2 0.578 4.538 3.960 -0.000 0.000 0.291 16 G HA3 0.578 4.538 3.960 -0.000 0.000 0.291 16 G C -1.772 173.112 174.900 -0.027 0.000 1.450 16 G CA -0.869 44.214 45.100 -0.029 0.000 0.790 16 G HN 0.564 nan 8.290 nan 0.000 0.496 17 I N 0.956 121.497 120.570 -0.048 0.000 2.447 17 I HA 0.429 4.599 4.170 -0.000 0.000 0.287 17 I C -0.867 175.173 176.117 -0.128 0.000 1.023 17 I CA -0.802 60.456 61.300 -0.069 0.000 1.083 17 I CB 2.007 39.963 38.000 -0.074 0.000 1.245 17 I HN 0.143 nan 8.210 nan 0.000 0.434 18 I N 5.646 126.132 120.570 -0.140 0.000 2.436 18 I HA 0.372 4.542 4.170 -0.000 0.000 0.289 18 I C -0.420 175.419 176.117 -0.463 0.000 1.010 18 I CA -0.604 60.523 61.300 -0.288 0.000 1.098 18 I CB 1.611 39.527 38.000 -0.141 0.000 1.266 18 I HN 0.544 nan 8.210 nan 0.000 0.434 19 N N 6.034 124.224 118.700 -0.851 0.000 2.456 19 N HA 0.582 5.322 4.740 -0.000 0.000 0.296 19 N C -1.198 173.646 175.510 -1.111 0.000 1.102 19 N CA -0.233 52.205 53.050 -1.019 0.000 0.924 19 N CB 2.105 39.546 38.487 -1.742 0.000 1.186 19 N HN 0.254 nan 8.380 nan 0.000 0.492 20 F N 0.118 119.836 119.950 -0.387 0.000 2.540 20 F HA 0.349 4.876 4.527 -0.000 0.000 0.317 20 F C 0.385 176.245 175.800 0.099 0.000 1.104 20 F CA -0.776 57.185 58.000 -0.065 0.000 0.913 20 F CB 2.169 41.158 39.000 -0.019 0.000 1.170 20 F HN 0.351 nan 8.300 nan 0.000 0.450 21 E N 2.433 122.915 120.200 0.470 0.000 2.308 21 E HA 0.344 4.694 4.350 -0.000 0.000 0.275 21 E C -1.741 175.019 176.600 0.267 0.000 0.890 21 E CA -0.709 55.919 56.400 0.379 0.000 0.754 21 E CB 2.023 32.004 29.700 0.467 0.000 1.207 21 E HN 0.695 nan 8.360 nan 0.000 0.426 22 Q N 4.485 124.396 119.800 0.185 0.000 2.337 22 Q HA 0.232 4.572 4.340 -0.000 0.000 0.260 22 Q C 0.003 176.061 176.000 0.097 0.000 0.982 22 Q CA -0.659 55.224 55.803 0.134 0.000 0.734 22 Q CB 0.945 29.755 28.738 0.120 0.000 1.272 22 Q HN 0.467 nan 8.270 nan 0.000 0.461 23 K N 1.213 121.661 120.400 0.079 0.000 2.097 23 K HA 0.004 4.324 4.320 -0.000 0.000 0.205 23 K C -0.000 176.628 176.600 0.047 0.000 1.050 23 K CA 1.200 57.522 56.287 0.057 0.000 0.938 23 K CB 0.391 32.916 32.500 0.042 0.000 0.718 23 K HN 0.537 nan 8.250 nan 0.000 0.442 24 E N -0.592 119.636 120.200 0.046 0.000 2.317 24 E HA 0.109 4.459 4.350 -0.000 0.000 0.270 24 E C 0.583 177.206 176.600 0.040 0.000 0.885 24 E CA -0.193 56.229 56.400 0.037 0.000 0.760 24 E CB 1.885 31.603 29.700 0.029 0.000 1.227 24 E HN -0.014 nan 8.360 nan 0.000 0.434 25 S N 1.348 117.067 115.700 0.032 0.000 2.440 25 S HA -0.167 4.303 4.470 -0.000 0.000 0.238 25 S C 0.733 175.351 174.600 0.029 0.000 1.010 25 S CA 1.472 59.690 58.200 0.030 0.000 0.972 25 S CB -0.262 62.950 63.200 0.019 0.000 0.774 25 S HN 0.504 nan 8.310 nan 0.000 0.501 26 N N 0.933 119.650 118.700 0.027 0.000 2.203 26 N HA 0.337 5.077 4.740 -0.000 0.000 0.207 26 N C 0.590 176.121 175.510 0.035 0.000 1.130 26 N CA 0.074 53.140 53.050 0.026 0.000 0.861 26 N CB 0.670 39.167 38.487 0.017 0.000 1.005 26 N HN 0.481 nan 8.380 nan 0.000 0.507 27 G N 1.275 110.101 108.800 0.043 0.000 2.535 27 G HA2 0.389 4.349 3.960 -0.000 0.000 0.303 27 G HA3 0.389 4.349 3.960 -0.000 0.000 0.303 27 G C -2.460 172.478 174.900 0.063 0.000 1.237 27 G CA -1.100 44.028 45.100 0.047 0.000 0.986 27 G HN -0.126 nan 8.290 nan 0.000 0.494 28 P HA 0.237 nan 4.420 nan 0.000 0.272 28 P C -0.573 176.793 177.300 0.110 0.000 1.230 28 P CA -0.289 62.861 63.100 0.083 0.000 0.788 28 P CB 1.216 32.959 31.700 0.070 0.000 0.949 29 V N 2.558 122.558 119.914 0.143 0.000 2.370 29 V HA 0.218 4.338 4.120 -0.000 0.000 0.283 29 V C 0.694 176.921 176.094 0.222 0.000 1.023 29 V CA -0.541 61.880 62.300 0.201 0.000 0.857 29 V CB 0.738 32.706 31.823 0.243 0.000 0.985 29 V HN 0.419 nan 8.190 nan 0.000 0.443 30 K N 3.654 124.202 120.400 0.246 0.000 2.276 30 K HA 0.573 4.893 4.320 -0.000 0.000 0.283 30 K C -0.893 175.948 176.600 0.401 0.000 1.044 30 K CA -0.345 56.104 56.287 0.270 0.000 0.944 30 K CB 1.572 34.181 32.500 0.182 0.000 1.012 30 K HN 0.464 nan 8.250 nan 0.000 0.472 31 V N 4.190 124.280 119.914 0.293 0.000 2.444 31 V HA 0.521 4.641 4.120 -0.000 0.000 0.294 31 V C -0.975 175.243 176.094 0.206 0.000 1.022 31 V CA -0.802 61.532 62.300 0.058 0.000 0.850 31 V CB 0.391 32.209 31.823 -0.008 0.000 0.992 31 V HN 0.938 nan 8.190 nan 0.000 0.426 32 W N 3.543 124.721 121.300 -0.202 0.000 3.213 32 W HA 0.925 5.585 4.660 -0.000 0.000 0.318 32 W C -0.165 176.274 176.519 -0.135 0.000 1.248 32 W CA -0.052 57.212 57.345 -0.135 0.000 1.187 32 W CB 1.273 30.681 29.460 -0.085 0.000 1.403 32 W HN 0.997 nan 8.180 nan 0.000 0.556 33 G N 0.455 109.229 108.800 -0.042 0.000 2.398 33 G HA2 0.431 4.391 3.960 -0.000 0.000 0.251 33 G HA3 0.431 4.391 3.960 -0.000 0.000 0.251 33 G C -1.625 173.242 174.900 -0.056 0.000 1.277 33 G CA -0.247 44.782 45.100 -0.118 0.000 0.927 33 G HN 1.073 nan 8.290 nan 0.000 0.477 34 S N -0.830 114.825 115.700 -0.074 0.000 2.548 34 S HA 0.765 5.235 4.470 -0.000 0.000 0.276 34 S C -1.088 173.469 174.600 -0.071 0.000 1.129 34 S CA -0.639 57.524 58.200 -0.062 0.000 0.931 34 S CB 0.973 64.154 63.200 -0.033 0.000 1.068 34 S HN 0.697 nan 8.310 nan 0.000 0.480 35 I N 4.745 125.265 120.570 -0.084 0.000 2.436 35 I HA 0.488 4.658 4.170 -0.000 0.000 0.289 35 I C -0.189 175.882 176.117 -0.077 0.000 1.010 35 I CA -0.759 60.493 61.300 -0.080 0.000 1.098 35 I CB 2.014 39.952 38.000 -0.103 0.000 1.266 35 I HN 0.605 nan 8.210 nan 0.000 0.434 36 K N 3.065 123.427 120.400 -0.064 0.000 2.313 36 K HA 0.824 5.144 4.320 -0.000 0.000 0.235 36 K C 0.544 177.106 176.600 -0.063 0.000 1.035 36 K CA -0.554 55.699 56.287 -0.056 0.000 0.868 36 K CB 1.827 34.304 32.500 -0.038 0.000 1.232 36 K HN 0.719 nan 8.250 nan 0.000 0.459 37 G N 0.218 108.987 108.800 -0.051 0.000 2.147 37 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.244 37 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.244 37 G C -0.370 174.489 174.900 -0.067 0.000 1.005 37 G CA 0.232 45.303 45.100 -0.048 0.000 0.713 37 G HN 0.348 nan 8.290 nan 0.000 0.515 38 L N 1.124 122.293 121.223 -0.089 0.000 2.334 38 L HA 0.635 4.975 4.340 -0.000 0.000 0.275 38 L C 1.382 178.247 176.870 -0.009 0.000 1.036 38 L CA -0.490 54.265 54.840 -0.142 0.000 0.807 38 L CB 1.565 43.449 42.059 -0.290 0.000 1.231 38 L HN 0.333 nan 8.230 nan 0.000 0.438 39 T N -1.669 112.939 114.554 0.090 0.000 2.918 39 T HA 0.105 4.455 4.350 -0.000 0.000 0.302 39 T C 0.050 174.888 174.700 0.230 0.000 1.045 39 T CA -0.718 61.477 62.100 0.159 0.000 1.114 39 T CB 0.961 69.933 68.868 0.173 0.000 0.965 39 T HN 0.634 nan 8.240 nan 0.000 0.540 40 E N 1.082 121.351 120.200 0.115 0.000 2.452 40 E HA 0.390 4.740 4.350 -0.000 0.000 0.261 40 E C 0.854 177.494 176.600 0.067 0.000 0.987 40 E CA 0.919 57.369 56.400 0.083 0.000 0.926 40 E CB -0.494 29.230 29.700 0.041 0.000 0.934 40 E HN 1.135 nan 8.360 nan 0.000 0.452 41 G N 2.572 111.404 108.800 0.054 0.000 2.396 41 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.254 41 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.254 41 G C -0.884 173.986 174.900 -0.049 0.000 1.248 41 G CA -0.542 44.548 45.100 -0.017 0.000 1.033 41 G HN 0.559 nan 8.290 nan 0.000 0.502 42 L N 1.436 122.576 121.223 -0.138 0.000 2.371 42 L HA 0.530 4.870 4.340 -0.000 0.000 0.272 42 L C 0.177 176.846 176.870 -0.334 0.000 1.124 42 L CA -0.514 54.253 54.840 -0.122 0.000 0.816 42 L CB 0.873 42.892 42.059 -0.067 0.000 1.129 42 L HN 0.549 nan 8.230 nan 0.000 0.448 43 H N 1.702 120.790 119.070 0.031 0.000 2.782 43 H HA 0.210 4.766 4.556 -0.000 0.000 0.347 43 H C -0.001 175.379 175.328 0.086 0.000 1.038 43 H CA -0.653 55.435 56.048 0.067 0.000 1.255 43 H CB 1.999 31.793 29.762 0.053 0.000 1.623 43 H HN 0.760 nan 8.280 nan 0.000 0.525 44 G N 1.638 110.564 108.800 0.210 0.000 2.414 44 G HA2 0.161 4.121 3.960 -0.000 0.000 0.236 44 G HA3 0.161 4.121 3.960 -0.000 0.000 0.236 44 G C -0.930 173.988 174.900 0.030 0.000 1.293 44 G CA 0.178 45.320 45.100 0.070 0.000 0.869 44 G HN 0.385 nan 8.290 nan 0.000 0.556 45 F N 2.472 122.098 119.950 -0.540 0.000 2.745 45 F HA 0.471 4.998 4.527 -0.000 0.000 0.343 45 F C -0.504 175.057 175.800 -0.397 0.000 1.196 45 F CA -0.966 56.856 58.000 -0.296 0.000 1.021 45 F CB 1.067 40.014 39.000 -0.088 0.000 1.297 45 F HN 0.634 nan 8.300 nan 0.000 0.486 46 H N 2.661 121.682 119.070 -0.082 0.000 2.895 46 H HA 0.664 5.220 4.556 -0.000 0.000 0.373 46 H C -1.226 174.033 175.328 -0.114 0.000 1.174 46 H CA -1.404 54.540 56.048 -0.173 0.000 1.144 46 H CB 2.070 31.587 29.762 -0.409 0.000 1.793 46 H HN 0.191 nan 8.280 nan 0.000 0.551 47 V N 2.872 122.802 119.914 0.026 0.000 2.406 47 V HA 0.104 4.224 4.120 -0.000 0.000 0.272 47 V C 0.225 176.376 176.094 0.095 0.000 1.043 47 V CA -0.367 61.964 62.300 0.051 0.000 0.915 47 V CB 0.075 31.909 31.823 0.018 0.000 0.988 47 V HN 0.719 nan 8.190 nan 0.000 0.466 48 H N 2.733 121.815 119.070 0.020 0.000 2.496 48 H HA 0.221 4.777 4.556 -0.000 0.000 0.342 48 H C 0.882 176.152 175.328 -0.097 0.000 1.170 48 H CA -0.402 55.667 56.048 0.035 0.000 1.274 48 H CB 2.209 32.018 29.762 0.077 0.000 1.538 48 H HN 0.747 nan 8.280 nan 0.000 0.542 49 E N 1.809 121.941 120.200 -0.113 0.000 2.058 49 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 49 E C -0.441 175.851 176.600 -0.513 0.000 0.997 49 E CA 1.128 57.269 56.400 -0.432 0.000 0.801 49 E CB 0.246 29.434 29.700 -0.852 0.000 0.746 49 E HN 0.240 nan 8.360 nan 0.000 0.450 50 F N -0.645 119.318 119.950 0.021 0.000 2.443 50 F HA 0.411 4.938 4.527 -0.000 0.000 0.335 50 F C 0.951 176.733 175.800 -0.031 0.000 1.104 50 F CA -0.859 57.130 58.000 -0.017 0.000 1.013 50 F CB 1.770 40.773 39.000 0.004 0.000 1.136 50 F HN -0.131 nan 8.300 nan 0.000 0.470 51 G N 1.340 110.221 108.800 0.134 0.000 3.581 51 G HA2 0.087 4.047 3.960 -0.000 0.000 0.255 51 G HA3 0.087 4.047 3.960 -0.000 0.000 0.255 51 G C -0.716 174.214 174.900 0.049 0.000 1.121 51 G CA -0.121 45.006 45.100 0.045 0.000 1.739 51 G HN 0.493 nan 8.290 nan 0.000 0.646 52 D N 0.242 120.690 120.400 0.080 0.000 2.453 52 D HA 0.106 4.746 4.640 -0.000 0.000 0.238 52 D C 0.040 176.355 176.300 0.024 0.000 1.088 52 D CA -0.538 53.485 54.000 0.039 0.000 0.854 52 D CB 0.560 41.377 40.800 0.029 0.000 1.076 52 D HN 0.224 nan 8.370 nan 0.000 0.533 53 N N 2.594 121.296 118.700 0.003 0.000 2.321 53 N HA -0.037 4.703 4.740 -0.000 0.000 0.242 53 N C 0.994 176.498 175.510 -0.010 0.000 1.141 53 N CA 0.024 53.070 53.050 -0.006 0.000 0.864 53 N CB 0.524 39.004 38.487 -0.012 0.000 1.100 53 N HN 0.394 nan 8.380 nan 0.000 0.510 54 T N -2.593 111.955 114.554 -0.011 0.000 2.833 54 T HA -0.009 4.341 4.350 -0.000 0.000 0.269 54 T C 1.127 175.820 174.700 -0.012 0.000 1.054 54 T CA 0.791 62.882 62.100 -0.015 0.000 1.135 54 T CB 0.015 68.870 68.868 -0.022 0.000 0.869 54 T HN 0.174 nan 8.240 nan 0.000 0.466 55 A N 0.677 123.492 122.820 -0.009 0.000 3.113 55 A HA 0.743 5.063 4.320 -0.000 0.000 0.307 55 A C 1.078 178.658 177.584 -0.007 0.000 1.025 55 A CA -0.091 51.942 52.037 -0.006 0.000 1.012 55 A CB -0.674 18.325 19.000 -0.003 0.000 1.085 55 A HN 1.156 nan 8.150 nan 0.000 0.519 56 G N 0.204 108.997 108.800 -0.012 0.000 2.601 56 G HA2 0.087 4.047 3.960 -0.000 0.000 0.252 56 G HA3 0.087 4.047 3.960 -0.000 0.000 0.252 56 G C 1.215 176.098 174.900 -0.028 0.000 1.294 56 G CA 0.144 45.231 45.100 -0.020 0.000 0.912 56 G HN 1.690 nan 8.290 nan 0.000 0.574 57 A N -1.716 121.074 122.820 -0.049 0.000 2.070 57 A HA 0.158 4.478 4.320 -0.000 0.000 0.220 57 A C 2.556 180.100 177.584 -0.066 0.000 1.159 57 A CA 2.891 54.877 52.037 -0.086 0.000 0.656 57 A CB -0.889 18.029 19.000 -0.137 0.000 0.800 57 A HN 1.460 nan 8.150 nan 0.000 0.453 58 T N 0.929 115.469 114.554 -0.025 0.000 2.720 58 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 58 T C 2.036 176.761 174.700 0.042 0.000 1.037 58 T CA 1.876 63.982 62.100 0.010 0.000 1.144 58 T CB -0.430 68.447 68.868 0.015 0.000 0.864 58 T HN 0.776 nan 8.240 nan 0.000 0.444 59 S N 1.226 116.949 115.700 0.037 0.000 2.607 59 S HA 0.339 4.809 4.470 -0.000 0.000 0.224 59 S C 2.007 176.693 174.600 0.143 0.000 0.969 59 S CA 0.342 58.581 58.200 0.066 0.000 0.927 59 S CB -0.282 62.933 63.200 0.025 0.000 0.772 59 S HN 0.484 nan 8.310 nan 0.000 0.533 60 A N 1.346 124.242 122.820 0.128 0.000 2.209 60 A HA 0.516 4.836 4.320 -0.000 0.000 0.212 60 A C 1.568 179.331 177.584 0.299 0.000 1.158 60 A CA 0.537 52.686 52.037 0.186 0.000 0.742 60 A CB -1.260 17.763 19.000 0.038 0.000 0.790 60 A HN 1.364 nan 8.150 nan 0.000 0.472 61 G N -0.623 108.370 108.800 0.320 0.000 2.645 61 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.239 61 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.239 61 G C -2.427 172.632 174.900 0.264 0.000 1.331 61 G CA -0.195 45.084 45.100 0.299 0.000 0.890 61 G HN 0.474 nan 8.290 nan 0.000 0.572 62 P HA 0.272 nan 4.420 nan 0.000 0.293 62 P C -0.068 177.135 177.300 -0.162 0.000 1.304 62 P CA -0.456 62.621 63.100 -0.039 0.000 0.767 62 P CB 0.272 31.877 31.700 -0.159 0.000 1.247 63 H N -1.155 117.618 119.070 -0.496 0.000 2.928 63 H HA 0.009 4.565 4.556 -0.000 0.000 0.338 63 H C 0.099 175.228 175.328 -0.331 0.000 1.047 63 H CA -0.649 55.086 56.048 -0.521 0.000 1.435 63 H CB -0.121 29.406 29.762 -0.391 0.000 1.428 63 H HN 0.271 nan 8.280 nan 0.000 0.590 64 F N 3.613 123.436 119.950 -0.212 0.000 2.571 64 F HA -0.055 4.472 4.527 -0.000 0.000 0.390 64 F C 0.255 175.940 175.800 -0.192 0.000 1.043 64 F CA -0.322 57.552 58.000 -0.210 0.000 1.164 64 F CB -0.162 38.745 39.000 -0.155 0.000 1.049 64 F HN 0.492 nan 8.300 nan 0.000 0.552 65 N N 7.959 126.356 118.700 -0.504 0.000 2.687 65 N HA 0.308 5.048 4.740 -0.000 0.000 0.275 65 N C -2.133 173.119 175.510 -0.431 0.000 1.789 65 N CA -1.505 51.265 53.050 -0.467 0.000 0.806 65 N CB 0.504 38.736 38.487 -0.424 0.000 1.256 65 N HN 0.234 nan 8.380 nan 0.000 0.500 66 P HA -0.050 nan 4.420 nan 0.000 0.222 66 P C 0.750 177.933 177.300 -0.195 0.000 1.147 66 P CA 0.832 63.716 63.100 -0.361 0.000 0.790 66 P CB 0.494 31.951 31.700 -0.404 0.000 0.780 67 L N -1.097 119.991 121.223 -0.226 0.000 2.653 67 L HA 0.191 4.531 4.340 -0.000 0.000 0.231 67 L C 0.426 177.252 176.870 -0.073 0.000 1.153 67 L CA -0.149 54.624 54.840 -0.110 0.000 0.933 67 L CB -0.662 41.332 42.059 -0.109 0.000 1.175 67 L HN -0.173 nan 8.230 nan 0.000 0.473 68 S N 1.114 116.766 115.700 -0.081 0.000 3.550 68 S HA -0.149 4.321 4.470 -0.000 0.000 0.372 68 S C 0.511 175.109 174.600 -0.003 0.000 0.966 68 S CA 0.633 58.809 58.200 -0.040 0.000 1.229 68 S CB -1.036 62.146 63.200 -0.030 0.000 0.917 68 S HN 0.445 nan 8.310 nan 0.000 0.496 69 R N 0.738 121.259 120.500 0.033 0.000 2.700 69 R HA 0.484 4.824 4.340 -0.000 0.000 0.253 69 R C 0.429 176.776 176.300 0.079 0.000 1.091 69 R CA -0.857 55.259 56.100 0.026 0.000 1.104 69 R CB 0.531 30.815 30.300 -0.027 0.000 1.202 69 R HN 0.162 nan 8.270 nan 0.000 0.532 70 K N 1.040 121.418 120.400 -0.036 0.000 2.126 70 K HA 0.111 4.431 4.320 -0.000 0.000 0.257 70 K C 0.037 176.382 176.600 -0.425 0.000 1.007 70 K CA -0.516 55.721 56.287 -0.082 0.000 0.928 70 K CB 0.513 32.978 32.500 -0.059 0.000 1.013 70 K HN 0.498 nan 8.250 nan 0.000 0.473 71 H N -0.492 118.211 119.070 -0.613 0.000 2.928 71 H HA 0.214 4.770 4.556 -0.000 0.000 0.338 71 H C 0.102 175.227 175.328 -0.339 0.000 1.047 71 H CA 1.208 56.820 56.048 -0.726 0.000 1.435 71 H CB 0.506 30.088 29.762 -0.301 0.000 1.428 71 H HN 0.707 nan 8.280 nan 0.000 0.590 72 G N 1.921 110.222 108.800 -0.831 0.000 2.827 72 G HA2 0.509 4.469 3.960 -0.000 0.000 0.296 72 G HA3 0.509 4.469 3.960 -0.000 0.000 0.296 72 G C -0.395 174.210 174.900 -0.492 0.000 1.362 72 G CA -0.539 44.275 45.100 -0.477 0.000 0.809 72 G HN 0.887 nan 8.290 nan 0.000 0.522 73 G N -0.895 107.778 108.800 -0.212 0.000 2.528 73 G HA2 0.548 4.508 3.960 -0.000 0.000 0.289 73 G HA3 0.548 4.508 3.960 -0.000 0.000 0.289 73 G C -1.025 173.823 174.900 -0.086 0.000 1.192 73 G CA -0.956 44.081 45.100 -0.106 0.000 0.921 73 G HN 0.334 nan 8.290 nan 0.000 0.512 74 P HA -0.059 nan 4.420 nan 0.000 0.220 74 P C 1.132 178.426 177.300 -0.010 0.000 1.148 74 P CA 1.161 64.258 63.100 -0.005 0.000 0.803 74 P CB 0.287 32.012 31.700 0.042 0.000 0.782 75 K N -0.783 119.610 120.400 -0.011 0.000 2.418 75 K HA 0.031 4.351 4.320 -0.000 0.000 0.195 75 K C 0.381 176.967 176.600 -0.023 0.000 1.035 75 K CA 0.180 56.462 56.287 -0.009 0.000 1.003 75 K CB -0.131 32.367 32.500 -0.003 0.000 0.793 75 K HN 0.213 nan 8.250 nan 0.000 0.494 76 D N 1.070 121.443 120.400 -0.045 0.000 2.345 76 D HA -0.034 4.606 4.640 -0.000 0.000 0.247 76 D C 0.939 177.205 176.300 -0.056 0.000 1.108 76 D CA 0.151 54.117 54.000 -0.055 0.000 0.894 76 D CB 1.659 42.408 40.800 -0.084 0.000 1.203 76 D HN -0.027 nan 8.370 nan 0.000 0.430 77 E N 1.101 121.274 120.200 -0.046 0.000 2.072 77 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 77 E C 0.184 176.747 176.600 -0.061 0.000 0.985 77 E CA 0.970 57.344 56.400 -0.042 0.000 0.801 77 E CB 0.119 29.801 29.700 -0.029 0.000 0.750 77 E HN 0.334 nan 8.360 nan 0.000 0.452 78 E N 0.884 121.040 120.200 -0.073 0.000 1.932 78 E HA 0.138 4.488 4.350 -0.000 0.000 0.275 78 E C -0.798 175.709 176.600 -0.155 0.000 1.159 78 E CA -0.182 56.160 56.400 -0.096 0.000 0.905 78 E CB -0.103 29.549 29.700 -0.081 0.000 1.059 78 E HN 0.229 nan 8.360 nan 0.000 0.400 79 R N 1.912 122.307 120.500 -0.176 0.000 2.734 79 R HA 0.440 4.780 4.340 -0.000 0.000 0.271 79 R C -0.879 175.292 176.300 -0.214 0.000 1.021 79 R CA -0.968 54.970 56.100 -0.270 0.000 0.893 79 R CB 0.668 30.843 30.300 -0.209 0.000 1.244 79 R HN 0.352 nan 8.270 nan 0.000 0.464 80 H N -0.110 118.872 119.070 -0.146 0.000 2.629 80 H HA 0.100 4.656 4.556 -0.000 0.000 0.357 80 H C 1.106 176.320 175.328 -0.191 0.000 1.121 80 H CA -0.651 55.302 56.048 -0.158 0.000 1.406 80 H CB 1.646 31.370 29.762 -0.064 0.000 1.456 80 H HN 0.281 nan 8.280 nan 0.000 0.579 81 V N 2.610 122.414 119.914 -0.183 0.000 2.380 81 V HA -0.236 3.884 4.120 -0.000 0.000 0.251 81 V C 2.293 178.372 176.094 -0.026 0.000 1.063 81 V CA 2.362 64.530 62.300 -0.220 0.000 1.055 81 V CB -0.707 30.798 31.823 -0.530 0.000 0.657 81 V HN 1.084 nan 8.190 nan 0.000 0.455 82 G N -0.695 108.126 108.800 0.035 0.000 2.848 82 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.208 82 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.208 82 G C 0.154 175.086 174.900 0.053 0.000 1.152 82 G CA -0.061 45.095 45.100 0.093 0.000 0.789 82 G HN 0.456 nan 8.290 nan 0.000 0.531 83 D N 0.783 121.213 120.400 0.050 0.000 2.402 83 D HA 0.208 4.848 4.640 -0.000 0.000 0.235 83 D C 1.118 177.474 176.300 0.093 0.000 1.226 83 D CA -0.025 54.012 54.000 0.061 0.000 0.918 83 D CB 1.159 41.885 40.800 -0.124 0.000 1.043 83 D HN 0.125 nan 8.370 nan 0.000 0.506 84 L N 1.241 122.560 121.223 0.159 0.000 2.667 84 L HA 0.237 4.577 4.340 -0.000 0.000 0.232 84 L C 1.573 178.572 176.870 0.215 0.000 1.138 84 L CA -0.205 54.741 54.840 0.177 0.000 0.921 84 L CB -0.220 41.955 42.059 0.195 0.000 1.180 84 L HN 0.540 nan 8.230 nan 0.000 0.487 85 G N 0.973 109.892 108.800 0.199 0.000 2.514 85 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.265 85 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.265 85 G C -0.194 174.806 174.900 0.166 0.000 1.150 85 G CA -0.349 44.852 45.100 0.170 0.000 0.959 85 G HN 0.289 nan 8.290 nan 0.000 0.556 86 N N 0.045 118.819 118.700 0.124 0.000 2.292 86 N HA 0.630 5.370 4.740 -0.000 0.000 0.303 86 N C 0.001 175.519 175.510 0.014 0.000 1.140 86 N CA 0.255 53.358 53.050 0.087 0.000 0.788 86 N CB 2.349 40.872 38.487 0.060 0.000 1.361 86 N HN 1.244 nan 8.380 nan 0.000 0.489 87 V N -1.533 118.352 119.914 -0.049 0.000 2.850 87 V HA 0.728 4.848 4.120 -0.000 0.000 0.315 87 V C 0.022 176.102 176.094 -0.023 0.000 1.064 87 V CA -0.416 61.796 62.300 -0.146 0.000 0.979 87 V CB 1.619 33.206 31.823 -0.392 0.000 1.039 87 V HN 0.560 nan 8.190 nan 0.000 0.452 88 T N 2.871 117.407 114.554 -0.030 0.000 2.786 88 T HA 0.754 5.104 4.350 -0.000 0.000 0.283 88 T C -0.004 174.709 174.700 0.022 0.000 0.992 88 T CA 0.091 62.200 62.100 0.015 0.000 0.954 88 T CB 1.196 70.062 68.868 -0.003 0.000 0.934 88 T HN 1.314 nan 8.240 nan 0.000 0.440 89 A N 3.474 126.344 122.820 0.083 0.000 2.301 89 A HA 0.609 4.929 4.320 -0.000 0.000 0.298 89 A C 0.385 177.992 177.584 0.037 0.000 1.185 89 A CA -0.867 51.202 52.037 0.053 0.000 0.830 89 A CB 0.168 19.222 19.000 0.089 0.000 1.112 89 A HN 0.882 nan 8.150 nan 0.000 0.508 90 D N 1.416 121.824 120.400 0.014 0.000 2.414 90 D HA 0.085 4.725 4.640 -0.000 0.000 0.259 90 D C 1.128 177.437 176.300 0.015 0.000 1.269 90 D CA -0.059 53.947 54.000 0.010 0.000 1.028 90 D CB 0.427 41.228 40.800 0.001 0.000 1.093 90 D HN 0.543 nan 8.370 nan 0.000 0.545 91 K N -1.023 119.383 120.400 0.010 0.000 2.280 91 K HA -0.127 4.193 4.320 -0.000 0.000 0.202 91 K C 0.093 176.699 176.600 0.009 0.000 1.047 91 K CA 1.067 57.361 56.287 0.011 0.000 0.942 91 K CB -0.207 32.298 32.500 0.008 0.000 0.739 91 K HN 0.234 nan 8.250 nan 0.000 0.457 92 D N 0.625 121.027 120.400 0.004 0.000 2.328 92 D HA 0.073 4.713 4.640 -0.000 0.000 0.226 92 D C 0.856 177.155 176.300 -0.002 0.000 1.066 92 D CA 0.830 54.831 54.000 0.001 0.000 0.861 92 D CB 0.681 41.480 40.800 -0.002 0.000 0.912 92 D HN 0.535 nan 8.370 nan 0.000 0.521 93 G N 0.193 108.994 108.800 0.001 0.000 2.141 93 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.242 93 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.242 93 G C 0.188 175.073 174.900 -0.024 0.000 0.982 93 G CA 0.106 45.202 45.100 -0.006 0.000 0.662 93 G HN 0.281 nan 8.290 nan 0.000 0.527 94 V N 0.621 120.523 119.914 -0.021 0.000 2.417 94 V HA 0.792 4.912 4.120 -0.000 0.000 0.291 94 V C 0.515 176.588 176.094 -0.036 0.000 1.024 94 V CA -0.295 61.985 62.300 -0.033 0.000 0.861 94 V CB 1.702 33.511 31.823 -0.024 0.000 0.985 94 V HN 1.138 nan 8.190 nan 0.000 0.436 95 A N 3.576 126.360 122.820 -0.061 0.000 2.253 95 A HA 0.534 4.854 4.320 -0.000 0.000 0.316 95 A C -0.250 177.283 177.584 -0.085 0.000 1.327 95 A CA -0.567 51.424 52.037 -0.075 0.000 0.917 95 A CB 0.020 18.952 19.000 -0.113 0.000 1.162 95 A HN 0.769 nan 8.150 nan 0.000 0.535 96 D N 2.249 122.612 120.400 -0.061 0.000 2.317 96 D HA 0.315 4.955 4.640 -0.000 0.000 0.252 96 D C -0.295 175.962 176.300 -0.071 0.000 1.174 96 D CA 0.389 54.360 54.000 -0.048 0.000 0.866 96 D CB 1.674 42.462 40.800 -0.020 0.000 1.127 96 D HN 0.195 nan 8.370 nan 0.000 0.467 97 V N 1.946 121.810 119.914 -0.084 0.000 2.427 97 V HA 0.423 4.543 4.120 -0.000 0.000 0.286 97 V C 0.297 176.387 176.094 -0.007 0.000 1.034 97 V CA -0.373 61.851 62.300 -0.127 0.000 0.893 97 V CB 1.687 33.356 31.823 -0.257 0.000 0.982 97 V HN 0.501 nan 8.190 nan 0.000 0.452 98 S N 5.746 121.446 115.700 0.000 0.000 2.609 98 S HA 0.686 5.156 4.470 -0.000 0.000 0.250 98 S C -1.165 173.465 174.600 0.050 0.000 1.112 98 S CA -0.355 57.883 58.200 0.064 0.000 1.102 98 S CB 0.319 63.543 63.200 0.040 0.000 1.124 98 S HN 0.558 nan 8.310 nan 0.000 0.460 99 I N 2.965 123.589 120.570 0.091 0.000 2.730 99 I HA 0.537 4.707 4.170 -0.000 0.000 0.298 99 I C -0.382 175.807 176.117 0.119 0.000 1.089 99 I CA -0.594 60.767 61.300 0.100 0.000 1.041 99 I CB 2.348 40.434 38.000 0.143 0.000 1.235 99 I HN 0.546 nan 8.210 nan 0.000 0.423 100 E N 3.508 123.768 120.200 0.100 0.000 2.224 100 E HA 0.444 4.794 4.350 -0.000 0.000 0.265 100 E C -1.869 174.793 176.600 0.103 0.000 0.878 100 E CA -0.551 55.911 56.400 0.103 0.000 0.759 100 E CB 2.037 31.777 29.700 0.068 0.000 1.164 100 E HN 0.529 nan 8.360 nan 0.000 0.414 101 D N 1.319 121.792 120.400 0.122 0.000 2.879 101 D HA 0.305 4.945 4.640 -0.000 0.000 0.236 101 D C -0.598 175.765 176.300 0.105 0.000 1.171 101 D CA -0.402 53.665 54.000 0.112 0.000 0.868 101 D CB 1.900 42.781 40.800 0.135 0.000 1.598 101 D HN 0.219 nan 8.370 nan 0.000 0.497 102 S N 1.147 116.896 115.700 0.082 0.000 2.539 102 S HA 0.112 4.582 4.470 -0.000 0.000 0.221 102 S C 1.153 175.802 174.600 0.082 0.000 0.987 102 S CA -0.235 58.011 58.200 0.076 0.000 0.929 102 S CB 0.615 63.849 63.200 0.057 0.000 0.832 102 S HN 0.391 nan 8.310 nan 0.000 0.492 103 V N 1.880 121.844 119.914 0.083 0.000 2.690 103 V HA 0.259 4.379 4.120 -0.000 0.000 0.240 103 V C 0.948 177.112 176.094 0.116 0.000 1.078 103 V CA 0.184 62.535 62.300 0.085 0.000 1.102 103 V CB -0.286 31.556 31.823 0.032 0.000 0.800 103 V HN 0.543 nan 8.190 nan 0.000 0.479 104 I N -0.639 119.999 120.570 0.115 0.000 2.892 104 I HA 0.411 4.581 4.170 -0.000 0.000 0.287 104 I C 0.156 176.361 176.117 0.148 0.000 1.205 104 I CA 0.738 62.124 61.300 0.143 0.000 1.409 104 I CB 0.559 38.644 38.000 0.142 0.000 1.367 104 I HN 0.118 nan 8.210 nan 0.000 0.597 105 S N 3.457 119.245 115.700 0.146 0.000 2.627 105 S HA 0.585 5.055 4.470 -0.000 0.000 0.283 105 S C 0.139 174.771 174.600 0.052 0.000 1.127 105 S CA -0.944 57.321 58.200 0.108 0.000 0.863 105 S CB 1.691 64.960 63.200 0.114 0.000 1.121 105 S HN 0.714 nan 8.310 nan 0.000 0.479 106 L N 2.156 123.401 121.223 0.037 0.000 2.607 106 L HA 0.328 4.668 4.340 -0.000 0.000 0.228 106 L C 0.473 177.344 176.870 0.001 0.000 1.123 106 L CA -0.038 54.799 54.840 -0.006 0.000 0.890 106 L CB 0.044 42.111 42.059 0.013 0.000 1.103 106 L HN 0.665 nan 8.230 nan 0.000 0.468 107 S N -1.514 114.200 115.700 0.022 0.000 2.638 107 S HA 0.830 5.300 4.470 -0.000 0.000 0.274 107 S C -0.017 174.598 174.600 0.025 0.000 1.157 107 S CA -0.118 58.092 58.200 0.017 0.000 0.826 107 S CB 2.352 65.560 63.200 0.015 0.000 1.139 107 S HN 0.299 nan 8.310 nan 0.000 0.474 108 G N 1.436 110.245 108.800 0.015 0.000 2.698 108 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.233 108 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.233 108 G C -0.140 174.784 174.900 0.041 0.000 1.352 108 G CA 0.425 45.528 45.100 0.006 0.000 0.879 108 G HN 0.778 nan 8.290 nan 0.000 0.567 109 D N -0.301 120.113 120.400 0.023 0.000 2.263 109 D HA -0.006 4.634 4.640 -0.000 0.000 0.208 109 D C 1.768 178.281 176.300 0.354 0.000 0.971 109 D CA 1.486 55.560 54.000 0.124 0.000 0.867 109 D CB -0.203 40.636 40.800 0.065 0.000 0.929 109 D HN 0.648 nan 8.370 nan 0.000 0.492 110 H N -0.590 118.571 119.070 0.152 0.000 2.519 110 H HA 0.459 5.015 4.556 -0.000 0.000 0.289 110 H C 0.407 175.897 175.328 0.271 0.000 1.040 110 H CA -0.672 55.520 56.048 0.241 0.000 1.165 110 H CB 0.468 30.292 29.762 0.102 0.000 1.462 110 H HN -0.023 nan 8.280 nan 0.000 0.555 111 A N 1.762 124.727 122.820 0.242 0.000 2.511 111 A HA 0.074 4.394 4.320 -0.000 0.000 0.242 111 A C 1.342 178.881 177.584 -0.074 0.000 1.069 111 A CA -0.168 51.909 52.037 0.066 0.000 0.763 111 A CB -0.307 18.696 19.000 0.005 0.000 1.001 111 A HN 0.647 nan 8.150 nan 0.000 0.498 112 I N 0.876 121.358 120.570 -0.147 0.000 3.883 112 I HA 0.219 4.389 4.170 -0.000 0.000 0.326 112 I C -0.222 175.699 176.117 -0.327 0.000 1.283 112 I CA -0.467 60.645 61.300 -0.312 0.000 1.161 112 I CB -0.181 37.654 38.000 -0.276 0.000 1.012 112 I HN 0.284 nan 8.210 nan 0.000 0.421 113 I N 3.860 124.284 120.570 -0.244 0.000 2.741 113 I HA 0.065 4.235 4.170 -0.000 0.000 0.288 113 I C 1.565 177.575 176.117 -0.179 0.000 1.192 113 I CA 1.299 62.481 61.300 -0.196 0.000 1.426 113 I CB -0.530 37.396 38.000 -0.124 0.000 1.367 113 I HN 0.614 nan 8.210 nan 0.000 0.563 114 G N 6.111 114.819 108.800 -0.152 0.000 2.143 114 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.249 114 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.249 114 G C 0.539 175.364 174.900 -0.125 0.000 0.981 114 G CA -0.092 44.941 45.100 -0.112 0.000 0.665 114 G HN 0.612 nan 8.290 nan 0.000 0.528 115 R N -0.771 119.616 120.500 -0.189 0.000 2.810 115 R HA 0.713 5.053 4.340 -0.000 0.000 0.245 115 R C -0.581 175.645 176.300 -0.123 0.000 1.168 115 R CA -0.457 55.527 56.100 -0.193 0.000 1.096 115 R CB 0.819 30.893 30.300 -0.376 0.000 1.259 115 R HN 0.110 nan 8.270 nan 0.000 0.518 116 T N 1.753 116.267 114.554 -0.067 0.000 2.779 116 T HA 0.284 4.634 4.350 -0.000 0.000 0.280 116 T C -0.817 173.878 174.700 -0.008 0.000 0.987 116 T CA -0.592 61.491 62.100 -0.028 0.000 0.966 116 T CB 1.026 69.892 68.868 -0.004 0.000 0.933 116 T HN 0.161 nan 8.240 nan 0.000 0.442 117 L N 5.480 126.685 121.223 -0.029 0.000 2.290 117 L HA 0.649 4.989 4.340 -0.000 0.000 0.284 117 L C -0.912 175.932 176.870 -0.043 0.000 1.078 117 L CA -0.054 54.759 54.840 -0.045 0.000 0.815 117 L CB 0.665 42.720 42.059 -0.008 0.000 1.162 117 L HN 0.426 nan 8.230 nan 0.000 0.435 118 V N 5.677 125.568 119.914 -0.039 0.000 2.656 118 V HA 0.487 4.607 4.120 -0.000 0.000 0.307 118 V C -0.573 175.529 176.094 0.014 0.000 1.051 118 V CA -0.810 61.449 62.300 -0.067 0.000 0.893 118 V CB 1.916 33.621 31.823 -0.197 0.000 0.999 118 V HN 0.548 nan 8.190 nan 0.000 0.426 119 V N 4.622 124.547 119.914 0.017 0.000 2.483 119 V HA 0.579 4.699 4.120 -0.000 0.000 0.295 119 V C -0.406 175.676 176.094 -0.019 0.000 1.035 119 V CA -0.174 62.205 62.300 0.132 0.000 0.896 119 V CB 1.385 33.298 31.823 0.149 0.000 0.986 119 V HN 0.910 nan 8.190 nan 0.000 0.447 120 H N 3.523 122.690 119.070 0.161 0.000 2.595 120 H HA 0.313 4.869 4.556 -0.000 0.000 0.346 120 H C 0.608 176.094 175.328 0.264 0.000 1.181 120 H CA -0.107 56.054 56.048 0.188 0.000 1.242 120 H CB 2.079 31.974 29.762 0.222 0.000 1.652 120 H HN 0.830 nan 8.280 nan 0.000 0.548 121 E N 1.194 121.598 120.200 0.339 0.000 2.077 121 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 121 E C -0.319 176.433 176.600 0.252 0.000 0.989 121 E CA 1.222 57.791 56.400 0.283 0.000 0.800 121 E CB 0.379 30.189 29.700 0.182 0.000 0.746 121 E HN 0.420 nan 8.360 nan 0.000 0.452 122 K N -0.670 119.836 120.400 0.177 0.000 2.346 122 K HA 0.553 4.873 4.320 -0.000 0.000 0.238 122 K C -0.794 175.815 176.600 0.015 0.000 1.039 122 K CA -0.611 55.695 56.287 0.031 0.000 0.861 122 K CB 1.603 34.130 32.500 0.045 0.000 1.278 122 K HN 0.040 nan 8.250 nan 0.000 0.460 123 A N 1.157 123.952 122.820 -0.042 0.000 2.483 123 A HA -0.009 4.311 4.320 -0.000 0.000 0.238 123 A C -0.232 177.388 177.584 0.059 0.000 1.070 123 A CA 0.159 52.194 52.037 -0.004 0.000 0.770 123 A CB -0.008 18.980 19.000 -0.020 0.000 1.008 123 A HN 0.662 nan 8.150 nan 0.000 0.497 124 D N 1.108 121.572 120.400 0.107 0.000 2.317 124 D HA 0.142 4.782 4.640 -0.000 0.000 0.252 124 D C 0.300 176.683 176.300 0.138 0.000 1.174 124 D CA -0.212 53.893 54.000 0.174 0.000 0.866 124 D CB 1.014 42.007 40.800 0.321 0.000 1.127 124 D HN 0.530 nan 8.370 nan 0.000 0.467 125 D N 3.892 124.359 120.400 0.112 0.000 2.349 125 D HA -0.072 4.568 4.640 -0.000 0.000 0.224 125 D C 1.165 177.529 176.300 0.108 0.000 1.029 125 D CA -0.080 53.970 54.000 0.083 0.000 0.879 125 D CB -0.556 40.273 40.800 0.048 0.000 0.906 125 D HN 0.570 nan 8.370 nan 0.000 0.528 126 L N -1.328 120.008 121.223 0.188 0.000 4.040 126 L HA -0.219 4.121 4.340 -0.000 0.000 0.410 126 L C 1.287 178.217 176.870 0.101 0.000 1.187 126 L CA 0.173 55.092 54.840 0.131 0.000 0.956 126 L CB -2.219 39.871 42.059 0.052 0.000 2.022 126 L HN 0.406 nan 8.230 nan 0.000 0.897 127 G N -0.564 108.367 108.800 0.218 0.000 2.159 127 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.256 127 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.256 127 G C 0.572 175.501 174.900 0.050 0.000 0.977 127 G CA 0.624 45.806 45.100 0.137 0.000 0.652 127 G HN 0.520 nan 8.290 nan 0.000 0.531 128 K N 0.073 120.499 120.400 0.044 0.000 2.440 128 K HA 0.350 4.670 4.320 -0.000 0.000 0.206 128 K C 2.096 178.706 176.600 0.017 0.000 1.025 128 K CA 0.353 56.653 56.287 0.021 0.000 1.135 128 K CB 0.550 33.061 32.500 0.018 0.000 0.856 128 K HN 0.263 nan 8.250 nan 0.000 0.502 129 G N 0.265 109.076 108.800 0.018 0.000 2.813 129 G HA2 0.044 4.004 3.960 -0.000 0.000 0.209 129 G HA3 0.044 4.004 3.960 -0.000 0.000 0.209 129 G C 1.024 175.926 174.900 0.004 0.000 1.150 129 G CA 0.377 45.483 45.100 0.010 0.000 0.785 129 G HN 0.371 nan 8.290 nan 0.000 0.535 130 G N 0.141 108.942 108.800 0.002 0.000 2.168 130 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.263 130 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.263 130 G C 0.254 175.152 174.900 -0.003 0.000 0.977 130 G CA 0.632 45.732 45.100 -0.001 0.000 0.659 130 G HN 1.020 nan 8.290 nan 0.000 0.533 131 N N -0.872 117.825 118.700 -0.005 0.000 2.545 131 N HA 0.577 5.317 4.740 -0.000 0.000 0.289 131 N C 0.678 176.180 175.510 -0.013 0.000 1.279 131 N CA -0.479 52.566 53.050 -0.009 0.000 0.824 131 N CB 0.922 39.404 38.487 -0.009 0.000 1.395 131 N HN 0.001 nan 8.380 nan 0.000 0.526 132 E N -0.178 120.013 120.200 -0.015 0.000 2.110 132 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 132 E C 1.161 177.742 176.600 -0.032 0.000 0.988 132 E CA 1.353 57.742 56.400 -0.019 0.000 0.804 132 E CB -0.010 29.680 29.700 -0.017 0.000 0.745 132 E HN 0.703 nan 8.360 nan 0.000 0.458 133 E N -0.350 119.827 120.200 -0.038 0.000 2.150 133 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 133 E C 1.914 178.460 176.600 -0.090 0.000 0.985 133 E CA 1.146 57.509 56.400 -0.062 0.000 0.814 133 E CB -0.504 29.166 29.700 -0.049 0.000 0.752 133 E HN 0.176 nan 8.360 nan 0.000 0.466 134 S N -0.888 114.778 115.700 -0.057 0.000 2.370 134 S HA -0.172 4.298 4.470 -0.000 0.000 0.226 134 S C 1.967 176.546 174.600 -0.035 0.000 1.033 134 S CA 2.044 60.216 58.200 -0.047 0.000 1.011 134 S CB -0.696 62.501 63.200 -0.006 0.000 0.852 134 S HN 0.591 nan 8.310 nan 0.000 0.457 135 T N -1.755 112.787 114.554 -0.019 0.000 3.160 135 T HA 0.210 4.560 4.350 -0.000 0.000 0.257 135 T C 1.363 176.075 174.700 0.021 0.000 1.147 135 T CA 0.460 62.566 62.100 0.010 0.000 1.064 135 T CB -0.059 68.809 68.868 0.000 0.000 0.949 135 T HN 0.422 nan 8.240 nan 0.000 0.526 136 K N 0.696 121.057 120.400 -0.065 0.000 2.312 136 K HA 0.128 4.448 4.320 -0.000 0.000 0.206 136 K C 2.157 178.529 176.600 -0.380 0.000 1.121 136 K CA 1.101 57.324 56.287 -0.107 0.000 0.923 136 K CB 0.426 32.845 32.500 -0.135 0.000 1.162 136 K HN 0.437 nan 8.250 nan 0.000 0.478 137 T N -3.232 111.014 114.554 -0.512 0.000 3.004 137 T HA 0.221 4.571 4.350 -0.000 0.000 0.266 137 T C 1.202 175.458 174.700 -0.741 0.000 0.986 137 T CA 0.398 62.078 62.100 -0.701 0.000 0.902 137 T CB 1.016 69.662 68.868 -0.370 0.000 1.118 137 T HN 0.316 nan 8.240 nan 0.000 0.522 138 G N 2.826 111.207 108.800 -0.697 0.000 2.179 138 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.257 138 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.257 138 G C 0.335 175.173 174.900 -0.104 0.000 1.010 138 G CA 0.086 45.005 45.100 -0.302 0.000 0.736 138 G HN 0.631 nan 8.290 nan 0.000 0.513 139 N N -2.252 116.379 118.700 -0.114 0.000 2.721 139 N HA -0.276 4.464 4.740 -0.000 0.000 0.249 139 N C 1.413 176.920 175.510 -0.006 0.000 1.072 139 N CA 1.473 54.497 53.050 -0.043 0.000 0.710 139 N CB -1.296 37.180 38.487 -0.018 0.000 0.993 139 N HN 1.514 nan 8.380 nan 0.000 0.547 140 A N -0.302 122.507 122.820 -0.019 0.000 2.206 140 A HA 0.425 4.745 4.320 -0.000 0.000 0.211 140 A C 1.577 179.243 177.584 0.137 0.000 1.158 140 A CA 1.629 53.689 52.037 0.038 0.000 0.761 140 A CB -0.119 18.858 19.000 -0.039 0.000 0.801 140 A HN 1.178 nan 8.150 nan 0.000 0.473 141 G N -0.388 108.488 108.800 0.126 0.000 2.553 141 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.242 141 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.242 141 G C 0.391 175.475 174.900 0.306 0.000 1.277 141 G CA 0.348 45.552 45.100 0.174 0.000 0.910 141 G HN 1.763 nan 8.290 nan 0.000 0.576 142 S N -0.103 115.728 115.700 0.218 0.000 2.589 142 S HA 0.524 4.994 4.470 -0.000 0.000 0.265 142 S C 0.531 175.207 174.600 0.126 0.000 1.342 142 S CA 0.401 58.701 58.200 0.167 0.000 1.005 142 S CB 0.812 64.065 63.200 0.089 0.000 0.909 142 S HN 0.811 nan 8.310 nan 0.000 0.555 143 R N 1.647 122.131 120.500 -0.027 0.000 2.202 143 R HA 0.331 4.671 4.340 -0.000 0.000 0.334 143 R C 0.498 176.721 176.300 -0.127 0.000 1.036 143 R CA -0.320 55.632 56.100 -0.246 0.000 0.878 143 R CB 0.401 30.549 30.300 -0.254 0.000 1.067 143 R HN 0.662 nan 8.270 nan 0.000 0.457 144 L N 1.448 122.600 121.223 -0.118 0.000 2.202 144 L HA 0.226 4.566 4.340 -0.000 0.000 0.205 144 L C 0.819 177.647 176.870 -0.070 0.000 1.083 144 L CA 0.554 55.357 54.840 -0.061 0.000 0.790 144 L CB 0.099 42.132 42.059 -0.043 0.000 0.942 144 L HN 0.632 nan 8.230 nan 0.000 0.452 145 A N -0.716 122.052 122.820 -0.087 0.000 2.604 145 A HA 0.832 5.152 4.320 -0.000 0.000 0.295 145 A C -1.540 175.999 177.584 -0.074 0.000 1.067 145 A CA 0.041 52.039 52.037 -0.066 0.000 0.683 145 A CB 1.522 20.495 19.000 -0.044 0.000 1.281 145 A HN 0.046 nan 8.150 nan 0.000 0.407 146 A N -0.357 122.428 122.820 -0.059 0.000 2.606 146 A HA 0.980 5.300 4.320 -0.000 0.000 0.293 146 A C -0.292 177.273 177.584 -0.032 0.000 1.082 146 A CA -0.120 51.881 52.037 -0.060 0.000 0.685 146 A CB 1.536 20.478 19.000 -0.096 0.000 1.284 146 A HN 2.520 nan 8.150 nan 0.000 0.408 147 G N -0.549 108.238 108.800 -0.022 0.000 2.759 147 G HA2 0.591 4.551 3.960 -0.000 0.000 0.297 147 G HA3 0.591 4.551 3.960 -0.000 0.000 0.297 147 G C -1.233 173.657 174.900 -0.016 0.000 1.434 147 G CA -0.438 44.655 45.100 -0.012 0.000 0.980 147 G HN 1.139 nan 8.290 nan 0.000 0.531 148 V N 2.218 122.119 119.914 -0.021 0.000 2.572 148 V HA 0.185 4.305 4.120 -0.000 0.000 0.291 148 V C 0.673 176.740 176.094 -0.045 0.000 1.039 148 V CA -0.099 62.180 62.300 -0.036 0.000 1.055 148 V CB 1.002 32.806 31.823 -0.031 0.000 0.969 148 V HN 0.541 nan 8.190 nan 0.000 0.482 149 I N 4.832 125.349 120.570 -0.089 0.000 2.363 149 I HA 0.382 4.552 4.170 -0.000 0.000 0.292 149 I C 1.015 177.063 176.117 -0.114 0.000 1.075 149 I CA 0.577 61.798 61.300 -0.132 0.000 1.333 149 I CB 0.466 38.282 38.000 -0.305 0.000 1.415 149 I HN 0.740 nan 8.210 nan 0.000 0.502 150 G N 6.517 115.278 108.800 -0.065 0.000 2.454 150 G HA2 0.673 4.633 3.960 -0.000 0.000 0.329 150 G HA3 0.673 4.633 3.960 -0.000 0.000 0.329 150 G C -0.401 174.476 174.900 -0.038 0.000 1.177 150 G CA -0.819 44.252 45.100 -0.049 0.000 0.951 150 G HN 0.467 nan 8.290 nan 0.000 0.485 151 I N 1.143 121.695 120.570 -0.030 0.000 2.618 151 I HA 0.337 4.507 4.170 -0.000 0.000 0.284 151 I C 0.906 177.024 176.117 0.003 0.000 1.146 151 I CA 0.166 61.458 61.300 -0.014 0.000 1.425 151 I CB 1.080 39.073 38.000 -0.012 0.000 1.383 151 I HN 0.489 nan 8.210 nan 0.000 0.562 152 A N 6.056 128.887 122.820 0.018 0.000 2.354 152 A HA 0.497 4.817 4.320 -0.000 0.000 0.321 152 A C -0.316 177.289 177.584 0.034 0.000 1.125 152 A CA -0.591 51.461 52.037 0.025 0.000 0.799 152 A CB 1.323 20.342 19.000 0.031 0.000 1.293 152 A HN 0.723 nan 8.150 nan 0.000 0.452 153 Q N 0.000 119.820 119.800 0.033 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.824 55.803 0.036 0.000 1.022 153 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481