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 1n19_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKVVAVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH SIIGRTLVVH 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 0.000 177.603 177.584 0.031 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.013 19.000 0.022 0.000 0.831 2 T N -1.072 113.509 114.554 0.045 0.000 3.022 2 T HA 0.415 4.766 4.350 0.001 0.000 0.250 2 T C 0.333 175.089 174.700 0.094 0.000 1.060 2 T CA 0.784 62.924 62.100 0.067 0.000 1.013 2 T CB -0.211 68.698 68.868 0.069 0.000 0.982 2 T HN 0.453 nan 8.240 nan 0.000 0.508 3 K N 1.644 122.092 120.400 0.080 0.000 2.471 3 K HA 0.664 4.985 4.320 0.001 0.000 0.252 3 K C -1.104 175.530 176.600 0.057 0.000 0.938 3 K CA -0.965 55.380 56.287 0.097 0.000 0.796 3 K CB 3.057 35.621 32.500 0.107 0.000 1.161 3 K HN 0.173 nan 8.250 nan 0.000 0.425 4 V N -1.014 118.939 119.914 0.065 0.000 3.141 4 V HA 0.808 4.929 4.120 0.001 0.000 0.312 4 V C -1.018 175.121 176.094 0.075 0.000 1.157 4 V CA -0.840 61.471 62.300 0.019 0.000 1.041 4 V CB 1.935 33.708 31.823 -0.084 0.000 1.071 4 V HN 0.534 nan 8.190 nan 0.000 0.441 5 V N 0.294 120.234 119.914 0.044 0.000 3.147 5 V HA 0.983 5.104 4.120 0.001 0.000 0.306 5 V C -0.712 175.419 176.094 0.063 0.000 1.209 5 V CA 0.173 62.515 62.300 0.070 0.000 1.023 5 V CB 2.206 34.024 31.823 -0.008 0.000 1.059 5 V HN 2.094 nan 8.190 nan 0.000 0.435 6 A N 4.053 126.931 122.820 0.096 0.000 2.381 6 A HA 0.786 5.106 4.320 0.001 0.000 0.299 6 A C -1.343 176.261 177.584 0.034 0.000 1.049 6 A CA -0.452 51.626 52.037 0.068 0.000 0.715 6 A CB 1.826 20.907 19.000 0.136 0.000 1.222 6 A HN 1.087 nan 8.150 nan 0.000 0.428 7 V N 4.194 124.113 119.914 0.009 0.000 2.348 7 V HA 0.252 4.373 4.120 0.001 0.000 0.270 7 V C -0.060 176.033 176.094 -0.001 0.000 1.037 7 V CA -0.125 62.174 62.300 -0.001 0.000 0.872 7 V CB 0.729 32.546 31.823 -0.009 0.000 1.002 7 V HN 0.728 nan 8.190 nan 0.000 0.464 8 L N 6.359 127.584 121.223 0.003 0.000 2.313 8 L HA 0.502 4.842 4.340 0.001 0.000 0.282 8 L C 0.200 177.061 176.870 -0.016 0.000 1.092 8 L CA 0.031 54.870 54.840 -0.002 0.000 0.831 8 L CB 0.350 42.417 42.059 0.014 0.000 1.159 8 L HN 0.561 nan 8.230 nan 0.000 0.442 9 K N 2.151 122.537 120.400 -0.022 0.000 2.469 9 K HA 0.815 5.136 4.320 0.001 0.000 0.254 9 K C -0.328 176.254 176.600 -0.030 0.000 0.939 9 K CA -0.727 55.545 56.287 -0.024 0.000 0.812 9 K CB 2.709 35.197 32.500 -0.021 0.000 1.301 9 K HN 0.693 nan 8.250 nan 0.000 0.433 10 G N 0.059 108.842 108.800 -0.029 0.000 2.788 10 G HA2 0.161 4.122 3.960 0.001 0.000 0.293 10 G HA3 0.161 4.122 3.960 0.001 0.000 0.293 10 G C -0.624 174.263 174.900 -0.022 0.000 1.392 10 G CA -0.489 44.593 45.100 -0.030 0.000 0.810 10 G HN 0.495 nan 8.290 nan 0.000 0.508 11 D N -0.432 119.957 120.400 -0.019 0.000 2.347 11 D HA 0.130 4.771 4.640 0.001 0.000 0.215 11 D C 1.446 177.739 176.300 -0.011 0.000 0.976 11 D CA 1.058 55.050 54.000 -0.013 0.000 0.884 11 D CB 0.458 41.252 40.800 -0.009 0.000 0.915 11 D HN 0.443 nan 8.370 nan 0.000 0.526 12 G N 0.672 109.464 108.800 -0.014 0.000 2.971 12 G HA2 0.320 4.280 3.960 0.001 0.000 0.235 12 G HA3 0.320 4.280 3.960 0.001 0.000 0.235 12 G C -1.664 173.226 174.900 -0.016 0.000 1.351 12 G CA -0.618 44.474 45.100 -0.012 0.000 1.039 12 G HN -0.123 nan 8.290 nan 0.000 0.563 13 P HA 0.063 nan 4.420 nan 0.000 0.236 13 P C 0.343 177.624 177.300 -0.031 0.000 1.177 13 P CA 0.125 63.213 63.100 -0.020 0.000 0.773 13 P CB 0.178 31.868 31.700 -0.016 0.000 0.878 14 V N 2.976 122.867 119.914 -0.039 0.000 2.485 14 V HA 0.055 4.176 4.120 0.001 0.000 0.287 14 V C 0.589 176.655 176.094 -0.045 0.000 1.022 14 V CA 0.520 62.787 62.300 -0.055 0.000 1.067 14 V CB -0.380 31.400 31.823 -0.072 0.000 0.967 14 V HN 0.339 nan 8.190 nan 0.000 0.479 15 Q N 3.985 123.758 119.800 -0.045 0.000 2.472 15 Q HA 0.852 5.192 4.340 0.001 0.000 0.281 15 Q C -0.502 175.477 176.000 -0.035 0.000 0.997 15 Q CA -0.801 54.982 55.803 -0.034 0.000 0.828 15 Q CB 2.700 31.422 28.738 -0.027 0.000 1.443 15 Q HN 0.801 nan 8.270 nan 0.000 0.390 16 G N 0.490 109.274 108.800 -0.026 0.000 2.342 16 G HA2 0.520 4.481 3.960 0.001 0.000 0.297 16 G HA3 0.520 4.481 3.960 0.001 0.000 0.297 16 G C -1.869 173.018 174.900 -0.022 0.000 1.313 16 G CA -0.827 44.256 45.100 -0.028 0.000 0.830 16 G HN 0.560 nan 8.290 nan 0.000 0.506 17 I N 0.556 121.105 120.570 -0.035 0.000 2.533 17 I HA 0.462 4.633 4.170 0.001 0.000 0.290 17 I C -1.013 175.046 176.117 -0.096 0.000 1.056 17 I CA -0.876 60.395 61.300 -0.049 0.000 1.057 17 I CB 2.121 40.089 38.000 -0.053 0.000 1.240 17 I HN 0.180 nan 8.210 nan 0.000 0.423 18 I N 5.478 125.985 120.570 -0.104 0.000 2.466 18 I HA 0.373 4.544 4.170 0.001 0.000 0.289 18 I C -0.495 175.403 176.117 -0.364 0.000 1.026 18 I CA -0.664 60.496 61.300 -0.233 0.000 1.078 18 I CB 1.703 39.644 38.000 -0.099 0.000 1.249 18 I HN 0.528 nan 8.210 nan 0.000 0.429 19 N N 5.971 124.210 118.700 -0.769 0.000 2.466 19 N HA 0.613 5.354 4.740 0.001 0.000 0.294 19 N C -1.226 173.734 175.510 -0.916 0.000 1.129 19 N CA -0.242 52.282 53.050 -0.876 0.000 0.931 19 N CB 2.205 39.762 38.487 -1.550 0.000 1.193 19 N HN 0.268 nan 8.380 nan 0.000 0.500 20 F N 0.030 119.737 119.950 -0.404 0.000 2.556 20 F HA 0.333 4.861 4.527 0.001 0.000 0.314 20 F C 0.281 176.091 175.800 0.016 0.000 1.106 20 F CA -0.758 57.170 58.000 -0.121 0.000 0.911 20 F CB 2.348 41.314 39.000 -0.057 0.000 1.190 20 F HN 0.324 nan 8.300 nan 0.000 0.448 21 E N 2.684 123.109 120.200 0.374 0.000 2.278 21 E HA 0.253 4.603 4.350 0.001 0.000 0.272 21 E C -1.694 175.053 176.600 0.245 0.000 0.890 21 E CA -0.676 55.921 56.400 0.327 0.000 0.770 21 E CB 1.936 31.907 29.700 0.450 0.000 1.212 21 E HN 0.708 nan 8.360 nan 0.000 0.415 22 Q N 5.268 125.171 119.800 0.172 0.000 2.558 22 Q HA 0.214 4.555 4.340 0.001 0.000 0.252 22 Q C 0.155 176.211 176.000 0.095 0.000 1.015 22 Q CA -0.651 55.229 55.803 0.128 0.000 0.720 22 Q CB 0.778 29.583 28.738 0.111 0.000 1.215 22 Q HN 0.453 nan 8.270 nan 0.000 0.500 23 K N 1.051 121.502 120.400 0.085 0.000 2.009 23 K HA -0.061 4.260 4.320 0.001 0.000 0.210 23 K C 0.094 176.723 176.600 0.048 0.000 1.049 23 K CA 1.331 57.656 56.287 0.062 0.000 0.929 23 K CB 0.238 32.768 32.500 0.049 0.000 0.714 23 K HN 0.541 nan 8.250 nan 0.000 0.440 24 E N 0.342 120.569 120.200 0.045 0.000 2.179 24 E HA 0.094 4.444 4.350 0.001 0.000 0.275 24 E C 0.778 177.398 176.600 0.034 0.000 0.945 24 E CA -0.262 56.159 56.400 0.034 0.000 0.792 24 E CB 1.838 31.555 29.700 0.028 0.000 1.125 24 E HN -0.032 nan 8.360 nan 0.000 0.397 25 S N 2.969 118.685 115.700 0.026 0.000 2.472 25 S HA -0.291 4.180 4.470 0.001 0.000 0.292 25 S C 1.097 175.710 174.600 0.021 0.000 1.175 25 S CA 2.186 60.398 58.200 0.022 0.000 1.249 25 S CB -0.018 63.190 63.200 0.013 0.000 1.208 25 S HN 0.539 nan 8.310 nan 0.000 0.442 26 N N 0.465 119.175 118.700 0.017 0.000 2.200 26 N HA 0.229 4.970 4.740 0.001 0.000 0.224 26 N C 0.455 175.980 175.510 0.025 0.000 1.179 26 N CA 0.479 53.537 53.050 0.013 0.000 0.877 26 N CB 0.709 39.193 38.487 -0.005 0.000 1.072 26 N HN 0.461 nan 8.380 nan 0.000 0.519 27 G N 1.776 110.597 108.800 0.034 0.000 2.583 27 G HA2 0.146 4.107 3.960 0.001 0.000 0.275 27 G HA3 0.146 4.107 3.960 0.001 0.000 0.275 27 G C -2.330 172.606 174.900 0.060 0.000 1.342 27 G CA -0.472 44.653 45.100 0.042 0.000 1.030 27 G HN 0.016 nan 8.290 nan 0.000 0.520 28 P HA 0.243 nan 4.420 nan 0.000 0.274 28 P C -0.747 176.619 177.300 0.110 0.000 1.237 28 P CA -0.218 62.932 63.100 0.084 0.000 0.793 28 P CB 1.357 33.099 31.700 0.071 0.000 0.977 29 V N 2.204 122.203 119.914 0.141 0.000 2.417 29 V HA 0.285 4.406 4.120 0.001 0.000 0.291 29 V C 0.604 176.824 176.094 0.209 0.000 1.024 29 V CA -0.645 61.770 62.300 0.193 0.000 0.861 29 V CB 1.246 33.212 31.823 0.239 0.000 0.985 29 V HN 0.500 nan 8.190 nan 0.000 0.436 30 K N 3.693 124.240 120.400 0.245 0.000 2.258 30 K HA 0.604 4.925 4.320 0.001 0.000 0.284 30 K C -1.162 175.660 176.600 0.370 0.000 1.051 30 K CA -0.316 56.138 56.287 0.279 0.000 0.923 30 K CB 1.238 33.888 32.500 0.250 0.000 1.046 30 K HN 0.524 nan 8.250 nan 0.000 0.474 31 V N 5.850 125.911 119.914 0.244 0.000 2.409 31 V HA 0.551 4.672 4.120 0.001 0.000 0.291 31 V C -1.014 175.167 176.094 0.145 0.000 1.020 31 V CA -0.649 61.632 62.300 -0.032 0.000 0.848 31 V CB 0.477 32.200 31.823 -0.167 0.000 0.990 31 V HN 0.942 nan 8.190 nan 0.000 0.430 32 W N 3.543 124.722 121.300 -0.202 0.000 3.146 32 W HA 0.919 5.580 4.660 0.002 0.000 0.319 32 W C -0.214 176.235 176.519 -0.116 0.000 1.258 32 W CA -0.090 57.180 57.345 -0.125 0.000 1.189 32 W CB 1.164 30.578 29.460 -0.076 0.000 1.412 32 W HN 0.987 nan 8.180 nan 0.000 0.567 33 G N 0.433 109.215 108.800 -0.030 0.000 2.367 33 G HA2 0.482 4.443 3.960 0.001 0.000 0.272 33 G HA3 0.482 4.443 3.960 0.001 0.000 0.272 33 G C -1.601 173.280 174.900 -0.030 0.000 1.271 33 G CA -0.169 44.867 45.100 -0.107 0.000 0.893 33 G HN 1.279 nan 8.290 nan 0.000 0.485 34 S N -1.165 114.502 115.700 -0.054 0.000 2.541 34 S HA 0.804 5.274 4.470 0.001 0.000 0.271 34 S C -1.357 173.202 174.600 -0.067 0.000 1.133 34 S CA -0.661 57.508 58.200 -0.052 0.000 0.876 34 S CB 1.273 64.461 63.200 -0.021 0.000 1.105 34 S HN 0.815 nan 8.310 nan 0.000 0.470 35 I N 3.592 124.112 120.570 -0.084 0.000 2.582 35 I HA 0.515 4.685 4.170 0.001 0.000 0.292 35 I C -0.469 175.599 176.117 -0.082 0.000 1.066 35 I CA -0.775 60.472 61.300 -0.088 0.000 1.053 35 I CB 2.351 40.275 38.000 -0.126 0.000 1.241 35 I HN 0.723 nan 8.210 nan 0.000 0.421 36 K N 2.700 123.058 120.400 -0.070 0.000 2.378 36 K HA 0.825 5.145 4.320 0.001 0.000 0.244 36 K C 0.527 177.087 176.600 -0.066 0.000 1.039 36 K CA -0.370 55.882 56.287 -0.060 0.000 0.863 36 K CB 2.003 34.480 32.500 -0.039 0.000 1.326 36 K HN 0.741 nan 8.250 nan 0.000 0.460 37 G N 0.085 108.853 108.800 -0.053 0.000 2.159 37 G HA2 -0.227 3.733 3.960 0.001 0.000 0.256 37 G HA3 -0.227 3.733 3.960 0.001 0.000 0.256 37 G C -0.204 174.657 174.900 -0.064 0.000 0.977 37 G CA 0.447 45.518 45.100 -0.048 0.000 0.652 37 G HN 0.354 nan 8.290 nan 0.000 0.531 38 L N 1.111 122.275 121.223 -0.099 0.000 2.416 38 L HA 0.644 4.985 4.340 0.001 0.000 0.262 38 L C 1.513 178.381 176.870 -0.003 0.000 1.093 38 L CA -0.339 54.408 54.840 -0.154 0.000 0.801 38 L CB 1.086 42.911 42.059 -0.389 0.000 1.191 38 L HN 0.335 nan 8.230 nan 0.000 0.459 39 T N -2.297 112.334 114.554 0.128 0.000 2.882 39 T HA 0.158 4.509 4.350 0.001 0.000 0.287 39 T C -0.066 174.762 174.700 0.212 0.000 1.014 39 T CA -0.800 61.397 62.100 0.161 0.000 1.049 39 T CB 1.101 70.066 68.868 0.162 0.000 1.001 39 T HN 0.633 nan 8.240 nan 0.000 0.525 40 E N 0.361 120.626 120.200 0.107 0.000 2.376 40 E HA 0.450 4.801 4.350 0.001 0.000 0.266 40 E C 0.594 177.229 176.600 0.057 0.000 1.009 40 E CA 0.506 56.953 56.400 0.077 0.000 0.902 40 E CB -0.468 29.255 29.700 0.038 0.000 0.972 40 E HN 1.129 nan 8.360 nan 0.000 0.439 41 G N 2.551 111.381 108.800 0.049 0.000 2.331 41 G HA2 -0.108 3.853 3.960 0.001 0.000 0.402 41 G HA3 -0.108 3.853 3.960 0.001 0.000 0.402 41 G C -0.879 173.993 174.900 -0.047 0.000 1.275 41 G CA -0.681 44.405 45.100 -0.024 0.000 1.003 41 G HN 0.542 nan 8.290 nan 0.000 0.500 42 L N 0.761 121.909 121.223 -0.124 0.000 2.464 42 L HA 0.554 4.895 4.340 0.001 0.000 0.264 42 L C 0.247 176.937 176.870 -0.300 0.000 1.199 42 L CA -0.470 54.309 54.840 -0.102 0.000 0.818 42 L CB 0.726 42.751 42.059 -0.056 0.000 1.102 42 L HN 0.595 nan 8.230 nan 0.000 0.473 43 H N 0.448 119.533 119.070 0.025 0.000 3.042 43 H HA 0.152 4.709 4.556 0.001 0.000 0.345 43 H C -0.188 175.195 175.328 0.090 0.000 1.052 43 H CA -0.581 55.503 56.048 0.061 0.000 1.311 43 H CB 1.857 31.638 29.762 0.032 0.000 1.810 43 H HN 0.758 nan 8.280 nan 0.000 0.505 44 G N 1.758 110.707 108.800 0.249 0.000 2.321 44 G HA2 0.147 4.108 3.960 0.001 0.000 0.237 44 G HA3 0.147 4.108 3.960 0.001 0.000 0.237 44 G C -0.845 174.130 174.900 0.125 0.000 1.282 44 G CA 0.263 45.449 45.100 0.144 0.000 0.886 44 G HN 0.347 nan 8.290 nan 0.000 0.528 45 F N 3.047 122.695 119.950 -0.503 0.000 2.828 45 F HA 0.462 4.989 4.527 0.001 0.000 0.355 45 F C -0.498 175.021 175.800 -0.469 0.000 1.200 45 F CA -0.998 56.806 58.000 -0.326 0.000 1.062 45 F CB 1.013 39.949 39.000 -0.106 0.000 1.351 45 F HN 0.661 nan 8.300 nan 0.000 0.504 46 H N 2.215 121.276 119.070 -0.014 0.000 2.946 46 H HA 0.720 5.277 4.556 0.001 0.000 0.365 46 H C -1.306 173.980 175.328 -0.070 0.000 1.197 46 H CA -1.379 54.601 56.048 -0.114 0.000 1.131 46 H CB 1.721 31.296 29.762 -0.312 0.000 1.849 46 H HN 0.161 nan 8.280 nan 0.000 0.555 47 V N 2.273 122.235 119.914 0.080 0.000 2.407 47 V HA 0.154 4.275 4.120 0.001 0.000 0.278 47 V C 0.040 176.206 176.094 0.119 0.000 1.037 47 V CA -0.419 61.917 62.300 0.060 0.000 0.900 47 V CB 0.444 32.272 31.823 0.008 0.000 0.983 47 V HN 0.708 nan 8.190 nan 0.000 0.459 48 H N 2.524 121.584 119.070 -0.015 0.000 2.496 48 H HA 0.239 4.796 4.556 0.001 0.000 0.342 48 H C 0.828 176.086 175.328 -0.116 0.000 1.170 48 H CA -0.423 55.633 56.048 0.013 0.000 1.274 48 H CB 2.248 32.044 29.762 0.057 0.000 1.538 48 H HN 0.766 nan 8.280 nan 0.000 0.542 49 E N 1.813 121.950 120.200 -0.104 0.000 2.033 49 E HA -0.144 4.207 4.350 0.001 0.000 0.199 49 E C -0.397 175.880 176.600 -0.537 0.000 1.011 49 E CA 1.275 57.422 56.400 -0.421 0.000 0.815 49 E CB 0.190 29.431 29.700 -0.765 0.000 0.755 49 E HN 0.247 nan 8.360 nan 0.000 0.451 50 F N -0.852 119.101 119.950 0.005 0.000 2.422 50 F HA 0.416 4.944 4.527 0.001 0.000 0.333 50 F C 1.053 176.827 175.800 -0.043 0.000 1.095 50 F CA -0.555 57.428 58.000 -0.028 0.000 1.038 50 F CB 1.686 40.683 39.000 -0.004 0.000 1.156 50 F HN -0.078 nan 8.300 nan 0.000 0.483 51 G N 0.901 109.782 108.800 0.136 0.000 3.782 51 G HA2 0.053 4.014 3.960 0.001 0.000 0.288 51 G HA3 0.053 4.014 3.960 0.001 0.000 0.288 51 G C -0.688 174.241 174.900 0.049 0.000 1.300 51 G CA -0.177 44.946 45.100 0.039 0.000 1.261 51 G HN 0.504 nan 8.290 nan 0.000 0.591 52 D N 0.373 120.826 120.400 0.089 0.000 2.412 52 D HA 0.075 4.716 4.640 0.001 0.000 0.224 52 D C 0.251 176.562 176.300 0.018 0.000 1.093 52 D CA -0.418 53.602 54.000 0.034 0.000 0.850 52 D CB 0.413 41.215 40.800 0.003 0.000 1.046 52 D HN 0.286 nan 8.370 nan 0.000 0.507 53 N N 2.522 121.220 118.700 -0.002 0.000 2.320 53 N HA -0.048 4.693 4.740 0.001 0.000 0.237 53 N C 0.988 176.490 175.510 -0.014 0.000 1.129 53 N CA -0.009 53.036 53.050 -0.009 0.000 0.854 53 N CB 0.432 38.910 38.487 -0.014 0.000 1.083 53 N HN 0.353 nan 8.380 nan 0.000 0.504 54 T N -3.107 111.437 114.554 -0.018 0.000 3.035 54 T HA 0.076 4.427 4.350 0.001 0.000 0.268 54 T C 0.988 175.677 174.700 -0.018 0.000 1.109 54 T CA 0.520 62.607 62.100 -0.021 0.000 1.119 54 T CB 0.128 68.977 68.868 -0.031 0.000 0.900 54 T HN 0.168 nan 8.240 nan 0.000 0.503 55 A N 0.339 123.151 122.820 -0.014 0.000 3.129 55 A HA 0.752 5.073 4.320 0.001 0.000 0.282 55 A C 1.127 178.706 177.584 -0.009 0.000 0.948 55 A CA -0.109 51.922 52.037 -0.010 0.000 1.027 55 A CB -0.575 18.421 19.000 -0.007 0.000 1.123 55 A HN 1.046 nan 8.150 nan 0.000 0.485 56 G N -0.379 108.413 108.800 -0.013 0.000 2.566 56 G HA2 -0.360 3.601 3.960 0.001 0.000 0.280 56 G HA3 -0.360 3.601 3.960 0.001 0.000 0.280 56 G C 1.089 175.975 174.900 -0.023 0.000 1.225 56 G CA 0.305 45.394 45.100 -0.018 0.000 0.966 56 G HN 0.981 nan 8.290 nan 0.000 0.560 57 c N 1.102 119.680 118.600 -0.036 0.000 2.500 57 c HA 0.213 4.784 4.570 0.001 0.000 0.273 57 c C 3.160 177.225 174.090 -0.042 0.000 1.428 57 c CA 2.008 58.301 56.329 -0.061 0.000 1.766 57 c CB -1.634 40.816 42.510 -0.101 0.000 1.817 57 c HN 1.098 nan 8.230 nan 0.000 0.543 58 T N -0.091 114.458 114.554 -0.009 0.000 2.951 58 T HA -0.108 4.243 4.350 0.001 0.000 0.268 58 T C 1.618 176.348 174.700 0.050 0.000 1.073 58 T CA 1.770 63.884 62.100 0.023 0.000 1.134 58 T CB -0.519 68.363 68.868 0.024 0.000 0.884 58 T HN 0.582 nan 8.240 nan 0.000 0.479 59 S N 1.321 117.044 115.700 0.037 0.000 2.607 59 S HA 0.416 4.886 4.470 0.001 0.000 0.224 59 S C 2.152 176.829 174.600 0.129 0.000 0.969 59 S CA 0.266 58.498 58.200 0.054 0.000 0.927 59 S CB -0.457 62.749 63.200 0.010 0.000 0.772 59 S HN 0.696 nan 8.310 nan 0.000 0.533 60 A N 1.539 124.433 122.820 0.123 0.000 2.172 60 A HA 0.476 4.797 4.320 0.001 0.000 0.216 60 A C 1.625 179.403 177.584 0.323 0.000 1.154 60 A CA 0.737 52.881 52.037 0.179 0.000 0.701 60 A CB -1.271 17.749 19.000 0.035 0.000 0.789 60 A HN 1.337 nan 8.150 nan 0.000 0.465 61 G N -0.835 108.161 108.800 0.327 0.000 2.593 61 G HA2 -0.177 3.784 3.960 0.001 0.000 0.237 61 G HA3 -0.177 3.784 3.960 0.001 0.000 0.237 61 G C -2.407 172.678 174.900 0.308 0.000 1.312 61 G CA -0.143 45.163 45.100 0.344 0.000 0.896 61 G HN 0.522 nan 8.290 nan 0.000 0.574 62 P HA 0.299 nan 4.420 nan 0.000 0.302 62 P C -0.221 176.945 177.300 -0.224 0.000 1.307 62 P CA -0.499 62.569 63.100 -0.053 0.000 0.754 62 P CB 0.376 31.985 31.700 -0.152 0.000 1.298 63 H N -1.071 117.655 119.070 -0.574 0.000 2.815 63 H HA 0.079 4.636 4.556 0.002 0.000 0.350 63 H C 0.114 175.239 175.328 -0.339 0.000 1.080 63 H CA -0.575 55.115 56.048 -0.597 0.000 1.433 63 H CB 0.030 29.487 29.762 -0.508 0.000 1.432 63 H HN 0.342 nan 8.280 nan 0.000 0.592 64 F N 3.215 123.028 119.950 -0.229 0.000 2.590 64 F HA -0.115 4.413 4.527 0.001 0.000 0.389 64 F C 0.340 176.016 175.800 -0.207 0.000 1.049 64 F CA 0.015 57.884 58.000 -0.219 0.000 1.199 64 F CB 0.162 39.065 39.000 -0.161 0.000 1.058 64 F HN 0.562 nan 8.300 nan 0.000 0.556 65 N N 7.545 126.001 118.700 -0.407 0.000 2.697 65 N HA 0.312 5.053 4.740 0.001 0.000 0.253 65 N C -2.259 173.010 175.510 -0.403 0.000 1.604 65 N CA -1.452 51.344 53.050 -0.424 0.000 0.772 65 N CB 0.723 38.993 38.487 -0.363 0.000 1.267 65 N HN 0.181 nan 8.380 nan 0.000 0.510 66 P HA -0.024 nan 4.420 nan 0.000 0.218 66 P C 0.634 177.803 177.300 -0.219 0.000 1.149 66 P CA 0.789 63.660 63.100 -0.381 0.000 0.817 66 P CB 0.375 31.781 31.700 -0.491 0.000 0.785 67 L N -1.317 119.766 121.223 -0.233 0.000 2.612 67 L HA 0.158 4.499 4.340 0.001 0.000 0.230 67 L C 0.506 177.332 176.870 -0.074 0.000 1.140 67 L CA 0.413 55.184 54.840 -0.114 0.000 0.896 67 L CB -1.205 40.796 42.059 -0.096 0.000 1.065 67 L HN -0.191 nan 8.230 nan 0.000 0.447 68 S N 0.219 115.870 115.700 -0.082 0.000 3.559 68 S HA -0.181 4.290 4.470 0.001 0.000 0.369 68 S C 0.701 175.300 174.600 -0.002 0.000 0.987 68 S CA 0.504 58.680 58.200 -0.039 0.000 1.187 68 S CB -1.209 61.971 63.200 -0.033 0.000 0.914 68 S HN 0.365 nan 8.310 nan 0.000 0.480 69 R N 0.929 121.446 120.500 0.028 0.000 2.719 69 R HA 0.563 4.904 4.340 0.001 0.000 0.233 69 R C 0.751 177.084 176.300 0.055 0.000 1.257 69 R CA -0.706 55.403 56.100 0.016 0.000 1.109 69 R CB 0.450 30.733 30.300 -0.028 0.000 1.447 69 R HN 0.307 nan 8.270 nan 0.000 0.537 70 K N 0.318 120.686 120.400 -0.053 0.000 2.098 70 K HA 0.163 4.484 4.320 0.001 0.000 0.244 70 K C -0.114 176.196 176.600 -0.482 0.000 1.014 70 K CA -0.585 55.641 56.287 -0.102 0.000 0.917 70 K CB 0.425 32.885 32.500 -0.067 0.000 1.072 70 K HN 0.422 nan 8.250 nan 0.000 0.477 71 H N -0.827 117.886 119.070 -0.596 0.000 2.732 71 H HA 0.343 4.900 4.556 0.001 0.000 0.351 71 H C 0.007 175.147 175.328 -0.313 0.000 1.090 71 H CA 0.962 56.579 56.048 -0.718 0.000 1.431 71 H CB 0.742 30.360 29.762 -0.240 0.000 1.447 71 H HN 0.662 nan 8.280 nan 0.000 0.582 72 G N 1.598 109.803 108.800 -0.991 0.000 2.664 72 G HA2 0.473 4.434 3.960 0.001 0.000 0.303 72 G HA3 0.473 4.434 3.960 0.001 0.000 0.303 72 G C -0.529 174.079 174.900 -0.486 0.000 1.243 72 G CA -0.429 44.340 45.100 -0.552 0.000 0.826 72 G HN 0.887 nan 8.290 nan 0.000 0.498 73 G N -0.574 108.099 108.800 -0.213 0.000 2.462 73 G HA2 0.601 4.562 3.960 0.001 0.000 0.319 73 G HA3 0.601 4.562 3.960 0.001 0.000 0.319 73 G C -0.964 173.898 174.900 -0.064 0.000 1.171 73 G CA -0.886 44.156 45.100 -0.096 0.000 0.920 73 G HN 0.346 nan 8.290 nan 0.000 0.499 74 P HA -0.089 nan 4.420 nan 0.000 0.218 74 P C 0.974 178.280 177.300 0.010 0.000 1.148 74 P CA 1.062 64.174 63.100 0.020 0.000 0.822 74 P CB 0.355 32.092 31.700 0.061 0.000 0.784 75 K N -0.437 119.965 120.400 0.003 0.000 2.459 75 K HA 0.068 4.389 4.320 0.001 0.000 0.193 75 K C 0.390 176.983 176.600 -0.012 0.000 1.030 75 K CA 0.265 56.554 56.287 0.002 0.000 1.026 75 K CB -0.510 31.994 32.500 0.005 0.000 0.809 75 K HN 0.209 nan 8.250 nan 0.000 0.504 76 D N 0.686 121.067 120.400 -0.031 0.000 2.304 76 D HA -0.032 4.609 4.640 0.001 0.000 0.247 76 D C 1.093 177.368 176.300 -0.041 0.000 1.089 76 D CA -0.078 53.895 54.000 -0.044 0.000 0.910 76 D CB 1.165 41.920 40.800 -0.075 0.000 1.199 76 D HN -0.041 nan 8.370 nan 0.000 0.426 77 E N 1.133 121.313 120.200 -0.035 0.000 2.107 77 E HA -0.178 4.173 4.350 0.001 0.000 0.191 77 E C -0.074 176.500 176.600 -0.043 0.000 0.982 77 E CA 0.716 57.100 56.400 -0.028 0.000 0.809 77 E CB 0.304 29.992 29.700 -0.020 0.000 0.756 77 E HN 0.383 nan 8.360 nan 0.000 0.459 78 E N 0.800 120.964 120.200 -0.061 0.000 2.001 78 E HA 0.211 4.562 4.350 0.001 0.000 0.279 78 E C -0.867 175.650 176.600 -0.138 0.000 1.045 78 E CA -0.287 56.064 56.400 -0.083 0.000 0.833 78 E CB 0.171 29.827 29.700 -0.074 0.000 1.077 78 E HN 0.175 nan 8.360 nan 0.000 0.397 79 R N 1.495 121.903 120.500 -0.154 0.000 2.741 79 R HA 0.410 4.751 4.340 0.001 0.000 0.276 79 R C -1.169 175.030 176.300 -0.169 0.000 1.028 79 R CA -0.839 55.114 56.100 -0.246 0.000 0.865 79 R CB 0.290 30.473 30.300 -0.195 0.000 1.268 79 R HN 0.382 nan 8.270 nan 0.000 0.475 80 H N -0.265 118.758 119.070 -0.078 0.000 2.562 80 H HA 0.173 4.730 4.556 0.001 0.000 0.352 80 H C 0.824 176.081 175.328 -0.120 0.000 1.125 80 H CA -0.499 55.496 56.048 -0.088 0.000 1.379 80 H CB 1.565 31.337 29.762 0.016 0.000 1.464 80 H HN 0.301 nan 8.280 nan 0.000 0.563 81 V N 2.676 122.520 119.914 -0.117 0.000 2.380 81 V HA -0.230 3.890 4.120 0.001 0.000 0.251 81 V C 2.257 178.370 176.094 0.032 0.000 1.063 81 V CA 2.360 64.558 62.300 -0.170 0.000 1.055 81 V CB -0.663 30.841 31.823 -0.531 0.000 0.657 81 V HN 1.075 nan 8.190 nan 0.000 0.455 82 G N -0.737 108.124 108.800 0.102 0.000 2.920 82 G HA2 -0.059 3.902 3.960 0.001 0.000 0.208 82 G HA3 -0.059 3.902 3.960 0.001 0.000 0.208 82 G C 0.136 175.118 174.900 0.138 0.000 1.159 82 G CA -0.122 45.074 45.100 0.160 0.000 0.784 82 G HN 0.461 nan 8.290 nan 0.000 0.535 83 D N 0.834 121.324 120.400 0.150 0.000 2.359 83 D HA 0.175 4.815 4.640 0.001 0.000 0.250 83 D C 0.897 177.288 176.300 0.153 0.000 1.264 83 D CA 0.088 54.199 54.000 0.185 0.000 0.911 83 D CB 1.283 42.110 40.800 0.045 0.000 1.056 83 D HN 0.109 nan 8.370 nan 0.000 0.499 84 L N 1.677 123.009 121.223 0.183 0.000 2.872 84 L HA 0.236 4.577 4.340 0.001 0.000 0.245 84 L C 1.572 178.565 176.870 0.206 0.000 1.211 84 L CA -0.338 54.604 54.840 0.171 0.000 1.013 84 L CB -0.199 41.952 42.059 0.153 0.000 1.326 84 L HN 0.566 nan 8.230 nan 0.000 0.525 85 G N 1.202 110.114 108.800 0.187 0.000 2.561 85 G HA2 -0.279 3.682 3.960 0.001 0.000 0.289 85 G HA3 -0.279 3.682 3.960 0.001 0.000 0.289 85 G C -0.073 174.919 174.900 0.153 0.000 1.169 85 G CA -0.167 45.030 45.100 0.161 0.000 0.980 85 G HN 0.367 nan 8.290 nan 0.000 0.550 86 N N -0.109 118.662 118.700 0.117 0.000 2.265 86 N HA 0.608 5.349 4.740 0.001 0.000 0.300 86 N C -0.228 175.286 175.510 0.008 0.000 1.148 86 N CA 0.213 53.313 53.050 0.083 0.000 0.772 86 N CB 2.432 40.956 38.487 0.061 0.000 1.434 86 N HN 1.185 nan 8.380 nan 0.000 0.481 87 V N -1.608 118.270 119.914 -0.061 0.000 2.769 87 V HA 0.709 4.830 4.120 0.001 0.000 0.312 87 V C 0.027 176.094 176.094 -0.045 0.000 1.058 87 V CA -0.509 61.684 62.300 -0.179 0.000 0.952 87 V CB 1.594 33.136 31.823 -0.468 0.000 1.019 87 V HN 0.567 nan 8.190 nan 0.000 0.445 88 T N 3.195 117.721 114.554 -0.047 0.000 2.772 88 T HA 0.742 5.093 4.350 0.001 0.000 0.288 88 T C 0.126 174.832 174.700 0.009 0.000 0.994 88 T CA 0.064 62.167 62.100 0.006 0.000 0.951 88 T CB 1.198 70.063 68.868 -0.005 0.000 0.933 88 T HN 1.296 nan 8.240 nan 0.000 0.447 89 A N 3.551 126.411 122.820 0.067 0.000 2.331 89 A HA 0.596 4.917 4.320 0.001 0.000 0.283 89 A C 0.446 178.047 177.584 0.029 0.000 1.142 89 A CA -0.846 51.214 52.037 0.038 0.000 0.812 89 A CB 0.212 19.255 19.000 0.071 0.000 1.074 89 A HN 0.868 nan 8.150 nan 0.000 0.497 90 D N 1.250 121.655 120.400 0.008 0.000 2.447 90 D HA 0.076 4.717 4.640 0.001 0.000 0.265 90 D C 1.175 177.483 176.300 0.012 0.000 1.250 90 D CA -0.086 53.918 54.000 0.007 0.000 1.046 90 D CB 0.339 41.138 40.800 -0.001 0.000 1.095 90 D HN 0.564 nan 8.370 nan 0.000 0.555 91 K N -0.930 119.475 120.400 0.008 0.000 2.218 91 K HA -0.186 4.135 4.320 0.001 0.000 0.205 91 K C 0.173 176.778 176.600 0.009 0.000 1.046 91 K CA 1.452 57.745 56.287 0.009 0.000 0.933 91 K CB -0.293 32.211 32.500 0.006 0.000 0.728 91 K HN 0.279 nan 8.250 nan 0.000 0.454 92 D N 0.496 120.898 120.400 0.004 0.000 2.325 92 D HA 0.080 4.721 4.640 0.001 0.000 0.225 92 D C 0.608 176.908 176.300 -0.001 0.000 1.096 92 D CA 0.720 54.720 54.000 0.001 0.000 0.844 92 D CB 0.634 41.432 40.800 -0.002 0.000 0.925 92 D HN 0.525 nan 8.370 nan 0.000 0.513 93 G N 0.835 109.638 108.800 0.004 0.000 2.198 93 G HA2 -0.264 3.697 3.960 0.001 0.000 0.260 93 G HA3 -0.264 3.697 3.960 0.001 0.000 0.260 93 G C 0.172 175.056 174.900 -0.026 0.000 1.025 93 G CA 0.071 45.170 45.100 -0.002 0.000 0.769 93 G HN 0.285 nan 8.290 nan 0.000 0.507 94 V N 0.185 120.085 119.914 -0.023 0.000 2.448 94 V HA 0.785 4.906 4.120 0.001 0.000 0.295 94 V C 0.464 176.533 176.094 -0.042 0.000 1.025 94 V CA -0.232 62.046 62.300 -0.037 0.000 0.859 94 V CB 1.785 33.592 31.823 -0.026 0.000 0.988 94 V HN 1.153 nan 8.190 nan 0.000 0.431 95 A N 3.498 126.276 122.820 -0.070 0.000 2.277 95 A HA 0.611 4.932 4.320 0.001 0.000 0.318 95 A C -0.522 177.006 177.584 -0.095 0.000 1.339 95 A CA -0.611 51.375 52.037 -0.085 0.000 0.875 95 A CB 0.138 19.061 19.000 -0.128 0.000 1.158 95 A HN 0.738 nan 8.150 nan 0.000 0.514 96 D N 2.344 122.706 120.400 -0.063 0.000 2.336 96 D HA 0.319 4.960 4.640 0.001 0.000 0.249 96 D C 0.073 176.336 176.300 -0.062 0.000 1.213 96 D CA 0.368 54.341 54.000 -0.044 0.000 0.870 96 D CB 1.311 42.102 40.800 -0.016 0.000 1.076 96 D HN 0.196 nan 8.370 nan 0.000 0.483 97 V N 1.886 121.752 119.914 -0.081 0.000 2.546 97 V HA 0.476 4.597 4.120 0.001 0.000 0.284 97 V C 0.526 176.631 176.094 0.018 0.000 1.050 97 V CA -0.184 62.055 62.300 -0.101 0.000 0.981 97 V CB 1.552 33.249 31.823 -0.210 0.000 0.990 97 V HN 0.542 nan 8.190 nan 0.000 0.474 98 S N 5.505 121.222 115.700 0.027 0.000 2.461 98 S HA 0.611 5.082 4.470 0.001 0.000 0.245 98 S C -1.019 173.617 174.600 0.061 0.000 1.039 98 S CA -0.569 57.679 58.200 0.079 0.000 1.077 98 S CB 0.103 63.331 63.200 0.048 0.000 1.171 98 S HN 0.750 nan 8.310 nan 0.000 0.433 99 I N 0.378 121.003 120.570 0.091 0.000 3.093 99 I HA 0.703 4.874 4.170 0.001 0.000 0.308 99 I C -1.080 175.101 176.117 0.106 0.000 1.303 99 I CA -0.992 60.359 61.300 0.085 0.000 0.975 99 I CB 2.068 40.124 38.000 0.093 0.000 1.286 99 I HN 0.507 nan 8.210 nan 0.000 0.459 100 E N 1.611 121.866 120.200 0.093 0.000 2.277 100 E HA 0.460 4.810 4.350 0.001 0.000 0.266 100 E C -1.916 174.747 176.600 0.104 0.000 0.901 100 E CA -0.551 55.910 56.400 0.101 0.000 0.782 100 E CB 2.268 32.013 29.700 0.074 0.000 1.228 100 E HN 0.741 nan 8.360 nan 0.000 0.424 101 D N 1.180 121.651 120.400 0.119 0.000 2.837 101 D HA 0.109 4.750 4.640 0.001 0.000 0.220 101 D C -0.647 175.721 176.300 0.113 0.000 1.236 101 D CA -0.276 53.792 54.000 0.114 0.000 0.838 101 D CB 1.901 42.784 40.800 0.139 0.000 1.647 101 D HN 0.434 nan 8.370 nan 0.000 0.486 102 S N 0.929 116.686 115.700 0.094 0.000 2.578 102 S HA 0.144 4.615 4.470 0.001 0.000 0.231 102 S C 1.288 175.949 174.600 0.102 0.000 0.994 102 S CA -0.159 58.095 58.200 0.089 0.000 0.956 102 S CB 0.587 63.825 63.200 0.065 0.000 0.870 102 S HN 0.250 nan 8.310 nan 0.000 0.494 103 V N 2.549 122.533 119.914 0.116 0.000 2.436 103 V HA 0.224 4.345 4.120 0.001 0.000 0.240 103 V C 1.450 177.663 176.094 0.198 0.000 1.040 103 V CA 0.648 63.035 62.300 0.146 0.000 1.052 103 V CB -0.521 31.358 31.823 0.093 0.000 0.707 103 V HN 0.704 nan 8.190 nan 0.000 0.469 104 I N -0.820 119.849 120.570 0.165 0.000 3.060 104 I HA 0.444 4.615 4.170 0.001 0.000 0.285 104 I C 0.148 176.375 176.117 0.183 0.000 1.190 104 I CA 0.532 61.944 61.300 0.187 0.000 1.363 104 I CB 0.676 38.778 38.000 0.171 0.000 1.396 104 I HN 0.194 nan 8.210 nan 0.000 0.607 105 S N 2.398 118.201 115.700 0.171 0.000 2.565 105 S HA 0.492 4.963 4.470 0.001 0.000 0.269 105 S C -0.142 174.499 174.600 0.068 0.000 1.153 105 S CA -0.895 57.380 58.200 0.125 0.000 0.835 105 S CB 1.566 64.847 63.200 0.135 0.000 1.122 105 S HN 0.691 nan 8.310 nan 0.000 0.462 106 L N 2.475 123.725 121.223 0.045 0.000 2.628 106 L HA 0.345 4.686 4.340 0.001 0.000 0.229 106 L C 0.366 177.242 176.870 0.010 0.000 1.137 106 L CA -0.004 54.838 54.840 0.003 0.000 0.909 106 L CB -0.337 41.729 42.059 0.012 0.000 1.137 106 L HN 0.706 nan 8.230 nan 0.000 0.470 107 S N -1.736 113.984 115.700 0.033 0.000 2.588 107 S HA 0.809 5.279 4.470 0.001 0.000 0.269 107 S C -0.111 174.516 174.600 0.045 0.000 1.157 107 S CA -0.132 58.085 58.200 0.029 0.000 0.824 107 S CB 2.419 65.631 63.200 0.021 0.000 1.126 107 S HN 0.326 nan 8.310 nan 0.000 0.464 108 G N 1.417 110.240 108.800 0.039 0.000 2.632 108 G HA2 -0.145 3.816 3.960 0.001 0.000 0.224 108 G HA3 -0.145 3.816 3.960 0.001 0.000 0.224 108 G C -0.258 174.701 174.900 0.098 0.000 1.341 108 G CA 0.388 45.513 45.100 0.043 0.000 0.880 108 G HN 0.781 nan 8.290 nan 0.000 0.566 109 D N -0.201 120.270 120.400 0.119 0.000 2.312 109 D HA 0.063 4.704 4.640 0.001 0.000 0.211 109 D C 1.708 178.253 176.300 0.408 0.000 0.964 109 D CA 1.209 55.339 54.000 0.217 0.000 0.877 109 D CB -0.089 40.822 40.800 0.185 0.000 0.924 109 D HN 0.464 nan 8.370 nan 0.000 0.515 110 H N -0.750 118.399 119.070 0.132 0.000 2.529 110 H HA 0.227 4.784 4.556 0.001 0.000 0.277 110 H C 0.324 175.826 175.328 0.290 0.000 1.004 110 H CA -0.555 55.614 56.048 0.202 0.000 1.167 110 H CB -0.058 29.758 29.762 0.090 0.000 1.445 110 H HN -0.139 nan 8.280 nan 0.000 0.554 111 S N 1.016 116.882 115.700 0.277 0.000 2.552 111 S HA 0.037 4.508 4.470 0.001 0.000 0.289 111 S C 1.487 176.047 174.600 -0.068 0.000 1.304 111 S CA -0.369 57.886 58.200 0.093 0.000 1.063 111 S CB 0.046 63.265 63.200 0.033 0.000 0.848 111 S HN 0.534 nan 8.310 nan 0.000 0.499 112 I N 3.220 123.694 120.570 -0.160 0.000 3.928 112 I HA 0.426 4.597 4.170 0.001 0.000 0.335 112 I C -0.033 175.879 176.117 -0.343 0.000 1.325 112 I CA -0.398 60.688 61.300 -0.357 0.000 1.107 112 I CB -0.005 37.797 38.000 -0.330 0.000 1.014 112 I HN 0.420 nan 8.210 nan 0.000 0.400 113 I N 3.472 123.898 120.570 -0.240 0.000 2.618 113 I HA 0.184 4.355 4.170 0.001 0.000 0.284 113 I C 1.484 177.494 176.117 -0.178 0.000 1.146 113 I CA 1.215 62.397 61.300 -0.196 0.000 1.425 113 I CB 0.578 38.504 38.000 -0.123 0.000 1.383 113 I HN 0.550 nan 8.210 nan 0.000 0.562 114 G N 4.990 113.696 108.800 -0.157 0.000 2.159 114 G HA2 -0.233 3.728 3.960 0.001 0.000 0.256 114 G HA3 -0.233 3.728 3.960 0.001 0.000 0.256 114 G C 0.407 175.226 174.900 -0.135 0.000 0.977 114 G CA -0.210 44.821 45.100 -0.117 0.000 0.652 114 G HN 0.618 nan 8.290 nan 0.000 0.531 115 R N -0.690 119.684 120.500 -0.210 0.000 2.867 115 R HA 0.731 5.072 4.340 0.001 0.000 0.227 115 R C -0.406 175.800 176.300 -0.156 0.000 1.372 115 R CA -0.282 55.681 56.100 -0.227 0.000 1.083 115 R CB 0.693 30.732 30.300 -0.435 0.000 1.596 115 R HN 0.132 nan 8.270 nan 0.000 0.522 116 T N 1.364 115.853 114.554 -0.107 0.000 2.856 116 T HA 0.358 4.709 4.350 0.001 0.000 0.283 116 T C -1.097 173.572 174.700 -0.050 0.000 1.008 116 T CA -0.629 61.433 62.100 -0.063 0.000 0.997 116 T CB 1.415 70.266 68.868 -0.027 0.000 0.992 116 T HN 0.152 nan 8.240 nan 0.000 0.454 117 L N 4.262 125.448 121.223 -0.061 0.000 2.295 117 L HA 0.757 5.097 4.340 0.001 0.000 0.285 117 L C -1.062 175.764 176.870 -0.074 0.000 1.035 117 L CA -0.300 54.500 54.840 -0.068 0.000 0.806 117 L CB 1.013 43.066 42.059 -0.010 0.000 1.214 117 L HN 0.453 nan 8.230 nan 0.000 0.426 118 V N 5.293 125.157 119.914 -0.083 0.000 2.735 118 V HA 0.551 4.672 4.120 0.001 0.000 0.310 118 V C -0.760 175.328 176.094 -0.010 0.000 1.061 118 V CA -0.822 61.403 62.300 -0.124 0.000 0.913 118 V CB 2.047 33.662 31.823 -0.347 0.000 1.005 118 V HN 0.555 nan 8.190 nan 0.000 0.428 119 V N 4.322 124.219 119.914 -0.028 0.000 2.417 119 V HA 0.577 4.698 4.120 0.001 0.000 0.291 119 V C -0.460 175.597 176.094 -0.063 0.000 1.024 119 V CA -0.201 62.159 62.300 0.100 0.000 0.861 119 V CB 1.303 33.181 31.823 0.091 0.000 0.985 119 V HN 0.920 nan 8.190 nan 0.000 0.436 120 H N 3.540 122.711 119.070 0.168 0.000 2.544 120 H HA 0.312 4.869 4.556 0.001 0.000 0.342 120 H C 0.619 176.108 175.328 0.268 0.000 1.185 120 H CA 0.042 56.206 56.048 0.194 0.000 1.264 120 H CB 2.097 32.000 29.762 0.235 0.000 1.607 120 H HN 0.834 nan 8.280 nan 0.000 0.550 121 E N 1.179 121.585 120.200 0.344 0.000 2.047 121 E HA -0.085 4.266 4.350 0.001 0.000 0.191 121 E C -0.269 176.487 176.600 0.260 0.000 0.987 121 E CA 1.101 57.674 56.400 0.289 0.000 0.799 121 E CB 0.367 30.176 29.700 0.180 0.000 0.752 121 E HN 0.429 nan 8.360 nan 0.000 0.449 122 K N -0.433 120.080 120.400 0.188 0.000 2.303 122 K HA 0.578 4.898 4.320 0.001 0.000 0.233 122 K C -0.702 175.914 176.600 0.026 0.000 1.046 122 K CA -0.640 55.674 56.287 0.046 0.000 0.895 122 K CB 1.469 33.998 32.500 0.050 0.000 1.220 122 K HN 0.020 nan 8.250 nan 0.000 0.470 123 A N 0.996 123.796 122.820 -0.034 0.000 2.371 123 A HA 0.086 4.407 4.320 0.001 0.000 0.257 123 A C -0.515 177.107 177.584 0.063 0.000 1.089 123 A CA -0.183 51.853 52.037 -0.002 0.000 0.794 123 A CB 0.230 19.212 19.000 -0.031 0.000 1.029 123 A HN 0.687 nan 8.150 nan 0.000 0.488 124 D N 1.191 121.660 120.400 0.115 0.000 2.316 124 D HA 0.168 4.809 4.640 0.001 0.000 0.245 124 D C 0.164 176.559 176.300 0.157 0.000 1.171 124 D CA -0.319 53.795 54.000 0.192 0.000 0.856 124 D CB 0.976 41.986 40.800 0.351 0.000 1.090 124 D HN 0.498 nan 8.370 nan 0.000 0.476 125 D N 4.157 124.636 120.400 0.132 0.000 2.358 125 D HA -0.096 4.545 4.640 0.001 0.000 0.241 125 D C 1.257 177.620 176.300 0.106 0.000 1.094 125 D CA -0.102 53.955 54.000 0.095 0.000 0.907 125 D CB -0.620 40.219 40.800 0.064 0.000 0.893 125 D HN 0.587 nan 8.370 nan 0.000 0.528 126 L N -1.709 119.609 121.223 0.158 0.000 4.312 126 L HA -0.279 4.062 4.340 0.001 0.000 0.427 126 L C 1.352 178.235 176.870 0.022 0.000 1.149 126 L CA 0.459 55.337 54.840 0.064 0.000 0.978 126 L CB -2.259 39.812 42.059 0.021 0.000 1.963 126 L HN 0.476 nan 8.230 nan 0.000 0.970 127 G N -1.064 107.812 108.800 0.128 0.000 2.132 127 G HA2 -0.255 3.706 3.960 0.001 0.000 0.228 127 G HA3 -0.255 3.706 3.960 0.001 0.000 0.228 127 G C 0.556 175.476 174.900 0.033 0.000 1.000 127 G CA 0.408 45.558 45.100 0.084 0.000 0.693 127 G HN 0.302 nan 8.290 nan 0.000 0.515 128 K N 0.399 120.820 120.400 0.035 0.000 2.414 128 K HA 0.300 4.621 4.320 0.001 0.000 0.204 128 K C 1.405 178.017 176.600 0.020 0.000 1.026 128 K CA 0.358 56.656 56.287 0.018 0.000 1.108 128 K CB 0.729 33.237 32.500 0.014 0.000 0.855 128 K HN 0.522 nan 8.250 nan 0.000 0.517 129 G N -0.016 108.800 108.800 0.027 0.000 2.539 129 G HA2 0.314 4.275 3.960 0.001 0.000 0.258 129 G HA3 0.314 4.275 3.960 0.001 0.000 0.258 129 G C 0.369 175.277 174.900 0.012 0.000 1.202 129 G CA -0.460 44.652 45.100 0.020 0.000 0.851 129 G HN 0.150 nan 8.290 nan 0.000 0.556 130 G N 0.150 108.955 108.800 0.009 0.000 3.541 130 G HA2 0.427 4.388 3.960 0.001 0.000 0.253 130 G HA3 0.427 4.388 3.960 0.001 0.000 0.253 130 G C 0.055 174.957 174.900 0.004 0.000 1.017 130 G CA -0.352 44.751 45.100 0.006 0.000 1.832 130 G HN 0.931 nan 8.290 nan 0.000 0.649 131 N N -2.509 116.193 118.700 0.004 0.000 3.116 131 N HA 0.203 4.944 4.740 0.001 0.000 0.244 131 N C 0.421 175.930 175.510 -0.001 0.000 1.485 131 N CA -0.869 52.182 53.050 0.001 0.000 0.884 131 N CB 0.934 39.421 38.487 0.000 0.000 1.415 131 N HN -0.189 nan 8.380 nan 0.000 0.524 132 E N -0.039 120.159 120.200 -0.004 0.000 2.072 132 E HA -0.161 4.190 4.350 0.001 0.000 0.190 132 E C 0.932 177.524 176.600 -0.013 0.000 0.982 132 E CA 1.165 57.561 56.400 -0.007 0.000 0.803 132 E CB -0.141 29.554 29.700 -0.008 0.000 0.755 132 E HN 0.777 nan 8.360 nan 0.000 0.453 133 E N 1.139 121.328 120.200 -0.018 0.000 2.160 133 E HA -0.153 4.198 4.350 0.001 0.000 0.195 133 E C 2.022 178.596 176.600 -0.043 0.000 0.991 133 E CA 1.171 57.550 56.400 -0.036 0.000 0.810 133 E CB -0.314 29.366 29.700 -0.033 0.000 0.742 133 E HN 0.056 nan 8.360 nan 0.000 0.466 134 S N -0.986 114.705 115.700 -0.014 0.000 2.374 134 S HA -0.176 4.295 4.470 0.001 0.000 0.227 134 S C 1.768 176.398 174.600 0.050 0.000 1.037 134 S CA 2.032 60.240 58.200 0.014 0.000 1.024 134 S CB -0.638 62.579 63.200 0.028 0.000 0.861 134 S HN 0.576 nan 8.310 nan 0.000 0.456 135 T N -1.587 112.986 114.554 0.031 0.000 3.169 135 T HA 0.300 4.651 4.350 0.001 0.000 0.250 135 T C 1.265 175.997 174.700 0.053 0.000 1.111 135 T CA -0.184 61.946 62.100 0.050 0.000 1.010 135 T CB 0.172 69.048 68.868 0.015 0.000 0.984 135 T HN 0.192 nan 8.240 nan 0.000 0.537 136 K N 1.699 122.091 120.400 -0.012 0.000 2.309 136 K HA 0.161 4.482 4.320 0.001 0.000 0.210 136 K C 2.027 178.473 176.600 -0.256 0.000 1.114 136 K CA 1.428 57.678 56.287 -0.063 0.000 0.912 136 K CB -0.305 32.139 32.500 -0.095 0.000 1.198 136 K HN 0.503 nan 8.250 nan 0.000 0.471 137 T N -2.942 111.376 114.554 -0.393 0.000 3.111 137 T HA 0.282 4.632 4.350 0.001 0.000 0.284 137 T C 1.097 175.403 174.700 -0.656 0.000 0.983 137 T CA 0.558 62.262 62.100 -0.660 0.000 0.900 137 T CB 0.566 69.187 68.868 -0.412 0.000 1.132 137 T HN 0.344 nan 8.240 nan 0.000 0.531 138 G N 2.699 111.196 108.800 -0.505 0.000 2.180 138 G HA2 -0.381 3.580 3.960 0.001 0.000 0.263 138 G HA3 -0.381 3.580 3.960 0.001 0.000 0.263 138 G C 0.547 175.419 174.900 -0.046 0.000 0.989 138 G CA 0.281 45.306 45.100 -0.125 0.000 0.692 138 G HN 0.671 nan 8.290 nan 0.000 0.526 139 N N -2.119 116.528 118.700 -0.088 0.000 2.708 139 N HA -0.309 4.431 4.740 0.001 0.000 0.251 139 N C 1.654 177.157 175.510 -0.011 0.000 1.123 139 N CA 1.562 54.590 53.050 -0.036 0.000 0.739 139 N CB -1.314 37.170 38.487 -0.005 0.000 1.113 139 N HN 1.510 nan 8.380 nan 0.000 0.561 140 A N 0.059 122.852 122.820 -0.046 0.000 2.076 140 A HA 0.274 4.595 4.320 0.001 0.000 0.220 140 A C 1.612 179.245 177.584 0.081 0.000 1.160 140 A CA 2.352 54.376 52.037 -0.022 0.000 0.653 140 A CB -0.409 18.468 19.000 -0.206 0.000 0.801 140 A HN 1.295 nan 8.150 nan 0.000 0.455 141 G N -1.085 107.770 108.800 0.091 0.000 2.527 141 G HA2 -0.021 3.939 3.960 0.001 0.000 0.227 141 G HA3 -0.021 3.939 3.960 0.001 0.000 0.227 141 G C 0.305 175.399 174.900 0.322 0.000 1.291 141 G CA 0.438 45.643 45.100 0.175 0.000 0.904 141 G HN 1.806 nan 8.290 nan 0.000 0.577 142 S N -0.054 115.783 115.700 0.228 0.000 2.573 142 S HA 0.491 4.962 4.470 0.001 0.000 0.277 142 S C 0.518 175.208 174.600 0.149 0.000 1.346 142 S CA 0.514 58.820 58.200 0.177 0.000 1.034 142 S CB 0.734 63.994 63.200 0.100 0.000 0.879 142 S HN 0.812 nan 8.310 nan 0.000 0.528 143 R N 2.309 122.815 120.500 0.009 0.000 2.196 143 R HA 0.320 4.661 4.340 0.001 0.000 0.340 143 R C 0.587 176.827 176.300 -0.100 0.000 1.043 143 R CA -0.348 55.641 56.100 -0.185 0.000 0.883 143 R CB 0.305 30.479 30.300 -0.209 0.000 1.078 143 R HN 0.663 nan 8.270 nan 0.000 0.462 144 L N 1.366 122.534 121.223 -0.090 0.000 2.131 144 L HA 0.163 4.504 4.340 0.001 0.000 0.206 144 L C 0.890 177.722 176.870 -0.064 0.000 1.087 144 L CA 0.686 55.495 54.840 -0.051 0.000 0.767 144 L CB -0.028 42.008 42.059 -0.037 0.000 0.917 144 L HN 0.624 nan 8.230 nan 0.000 0.441 145 A N -1.049 121.721 122.820 -0.084 0.000 2.594 145 A HA 0.618 4.939 4.320 0.001 0.000 0.295 145 A C -1.055 176.482 177.584 -0.078 0.000 1.071 145 A CA -0.566 51.431 52.037 -0.066 0.000 0.685 145 A CB 1.331 20.304 19.000 -0.046 0.000 1.285 145 A HN 0.268 nan 8.150 nan 0.000 0.405 146 c N -0.989 117.573 118.600 -0.063 0.000 3.332 146 c HA 1.060 5.631 4.570 0.001 0.000 0.329 146 c C 0.047 174.113 174.090 -0.039 0.000 1.434 146 c CA -0.163 56.126 56.329 -0.067 0.000 1.314 146 c CB 1.212 43.657 42.510 -0.108 0.000 1.664 146 c HN 2.487 nan 8.230 nan 0.000 0.457 147 G N 0.030 108.809 108.800 -0.035 0.000 2.691 147 G HA2 0.573 4.533 3.960 0.001 0.000 0.298 147 G HA3 0.573 4.533 3.960 0.001 0.000 0.298 147 G C -1.493 173.386 174.900 -0.034 0.000 1.471 147 G CA -0.413 44.672 45.100 -0.025 0.000 0.912 147 G HN 1.266 nan 8.290 nan 0.000 0.553 148 V N 2.371 122.263 119.914 -0.037 0.000 2.637 148 V HA 0.201 4.322 4.120 0.001 0.000 0.296 148 V C 0.816 176.868 176.094 -0.069 0.000 1.046 148 V CA -0.101 62.167 62.300 -0.053 0.000 1.066 148 V CB 1.152 32.950 31.823 -0.042 0.000 0.968 148 V HN 0.554 nan 8.190 nan 0.000 0.483 149 I N 4.689 125.188 120.570 -0.117 0.000 2.363 149 I HA 0.392 4.562 4.170 0.001 0.000 0.292 149 I C 0.944 176.979 176.117 -0.136 0.000 1.075 149 I CA 0.549 61.750 61.300 -0.166 0.000 1.333 149 I CB 0.424 38.228 38.000 -0.326 0.000 1.415 149 I HN 0.748 nan 8.210 nan 0.000 0.502 150 G N 6.559 115.305 108.800 -0.090 0.000 2.511 150 G HA2 0.661 4.622 3.960 0.001 0.000 0.318 150 G HA3 0.661 4.622 3.960 0.001 0.000 0.318 150 G C -0.428 174.441 174.900 -0.051 0.000 1.210 150 G CA -0.859 44.202 45.100 -0.066 0.000 0.969 150 G HN 0.453 nan 8.290 nan 0.000 0.484 151 I N 1.180 121.727 120.570 -0.038 0.000 2.598 151 I HA 0.301 4.471 4.170 0.001 0.000 0.284 151 I C 0.914 177.027 176.117 -0.007 0.000 1.140 151 I CA 0.145 61.432 61.300 -0.021 0.000 1.420 151 I CB 0.910 38.901 38.000 -0.016 0.000 1.387 151 I HN 0.481 nan 8.210 nan 0.000 0.553 152 A N 6.181 129.004 122.820 0.006 0.000 2.330 152 A HA 0.488 4.809 4.320 0.001 0.000 0.329 152 A C -0.253 177.346 177.584 0.026 0.000 1.135 152 A CA -0.596 51.450 52.037 0.015 0.000 0.817 152 A CB 1.349 20.360 19.000 0.018 0.000 1.269 152 A HN 0.736 nan 8.150 nan 0.000 0.469 153 Q N 0.000 119.817 119.800 0.028 0.000 2.315 153 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 153 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481