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 1n18_1_B DATA FIRST_RESID 1 DATA SEQUENCE ATKAVAVLKG 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 0.000 177.602 177.584 0.030 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 T N -0.519 114.062 114.554 0.044 0.000 2.990 2 T HA 0.288 4.638 4.350 0.000 0.000 0.250 2 T C 0.255 175.014 174.700 0.097 0.000 1.041 2 T CA 0.993 63.133 62.100 0.066 0.000 1.010 2 T CB -0.355 68.550 68.868 0.061 0.000 1.003 2 T HN 0.489 nan 8.240 nan 0.000 0.499 3 K N 1.003 121.455 120.400 0.087 0.000 2.469 3 K HA 0.811 5.131 4.320 0.000 0.000 0.254 3 K C -1.228 175.419 176.600 0.078 0.000 0.939 3 K CA -0.673 55.682 56.287 0.114 0.000 0.812 3 K CB 2.342 34.909 32.500 0.111 0.000 1.301 3 K HN 0.165 nan 8.250 nan 0.000 0.433 4 A N 0.817 123.701 122.820 0.107 0.000 2.593 4 A HA 0.834 5.154 4.320 0.000 0.000 0.290 4 A C -1.614 176.066 177.584 0.159 0.000 1.126 4 A CA -0.730 51.345 52.037 0.063 0.000 0.695 4 A CB 2.042 20.993 19.000 -0.081 0.000 1.290 4 A HN 0.391 nan 8.150 nan 0.000 0.414 5 V N -0.983 119.003 119.914 0.121 0.000 3.147 5 V HA 0.822 4.942 4.120 0.000 0.000 0.299 5 V C -1.234 174.928 176.094 0.112 0.000 1.302 5 V CA 0.291 62.668 62.300 0.130 0.000 1.015 5 V CB 2.047 33.874 31.823 0.007 0.000 1.086 5 V HN 2.351 nan 8.190 nan 0.000 0.437 6 A N 4.356 127.252 122.820 0.127 0.000 2.427 6 A HA 0.823 5.143 4.320 0.000 0.000 0.298 6 A C -1.396 176.204 177.584 0.028 0.000 1.036 6 A CA -0.476 51.609 52.037 0.081 0.000 0.701 6 A CB 1.984 21.071 19.000 0.145 0.000 1.250 6 A HN 1.143 nan 8.150 nan 0.000 0.412 7 V N 3.850 123.766 119.914 0.004 0.000 2.364 7 V HA 0.289 4.409 4.120 0.000 0.000 0.272 7 V C -0.059 176.030 176.094 -0.009 0.000 1.036 7 V CA -0.176 62.119 62.300 -0.009 0.000 0.880 7 V CB 0.894 32.709 31.823 -0.014 0.000 0.991 7 V HN 0.729 nan 8.190 nan 0.000 0.460 8 L N 6.199 127.417 121.223 -0.009 0.000 2.290 8 L HA 0.560 4.900 4.340 0.000 0.000 0.284 8 L C 0.092 176.948 176.870 -0.023 0.000 1.078 8 L CA -0.124 54.709 54.840 -0.013 0.000 0.815 8 L CB 0.694 42.754 42.059 0.001 0.000 1.162 8 L HN 0.586 nan 8.230 nan 0.000 0.435 9 K N 1.832 122.214 120.400 -0.030 0.000 2.527 9 K HA 0.771 5.091 4.320 0.000 0.000 0.260 9 K C -0.428 176.150 176.600 -0.037 0.000 0.937 9 K CA -0.683 55.586 56.287 -0.030 0.000 0.826 9 K CB 2.681 35.166 32.500 -0.025 0.000 1.359 9 K HN 0.704 nan 8.250 nan 0.000 0.434 10 G N -0.030 108.749 108.800 -0.035 0.000 2.870 10 G HA2 0.170 4.130 3.960 0.000 0.000 0.299 10 G HA3 0.170 4.130 3.960 0.000 0.000 0.299 10 G C -0.595 174.289 174.900 -0.026 0.000 1.324 10 G CA -0.448 44.630 45.100 -0.036 0.000 0.808 10 G HN 0.515 nan 8.290 nan 0.000 0.535 11 D N -0.293 120.093 120.400 -0.023 0.000 2.289 11 D HA 0.101 4.741 4.640 0.000 0.000 0.207 11 D C 1.561 177.853 176.300 -0.014 0.000 0.966 11 D CA 1.049 55.040 54.000 -0.016 0.000 0.868 11 D CB 0.460 41.253 40.800 -0.011 0.000 0.943 11 D HN 0.391 nan 8.370 nan 0.000 0.514 12 G N 1.142 109.932 108.800 -0.017 0.000 2.782 12 G HA2 0.256 4.216 3.960 0.000 0.000 0.201 12 G HA3 0.256 4.216 3.960 0.000 0.000 0.201 12 G C -1.556 173.333 174.900 -0.019 0.000 1.374 12 G CA -0.449 44.642 45.100 -0.015 0.000 1.039 12 G HN -0.075 nan 8.290 nan 0.000 0.576 13 P HA 0.106 nan 4.420 nan 0.000 0.245 13 P C 0.261 177.540 177.300 -0.034 0.000 1.206 13 P CA 0.011 63.097 63.100 -0.024 0.000 0.781 13 P CB 0.221 31.909 31.700 -0.020 0.000 0.994 14 V N 3.099 122.987 119.914 -0.044 0.000 2.485 14 V HA 0.037 4.157 4.120 0.000 0.000 0.287 14 V C 0.598 176.664 176.094 -0.047 0.000 1.022 14 V CA 0.623 62.888 62.300 -0.059 0.000 1.067 14 V CB -0.492 31.285 31.823 -0.077 0.000 0.967 14 V HN 0.352 nan 8.190 nan 0.000 0.479 15 Q N 3.965 123.738 119.800 -0.045 0.000 2.472 15 Q HA 0.839 5.179 4.340 0.000 0.000 0.281 15 Q C -0.513 175.466 176.000 -0.035 0.000 0.997 15 Q CA -0.780 55.002 55.803 -0.035 0.000 0.828 15 Q CB 2.705 31.426 28.738 -0.029 0.000 1.443 15 Q HN 0.839 nan 8.270 nan 0.000 0.390 16 G N 0.534 109.317 108.800 -0.029 0.000 2.322 16 G HA2 0.457 4.417 3.960 0.000 0.000 0.295 16 G HA3 0.457 4.417 3.960 0.000 0.000 0.295 16 G C -1.880 172.999 174.900 -0.034 0.000 1.369 16 G CA -0.909 44.171 45.100 -0.033 0.000 0.821 16 G HN 0.558 nan 8.290 nan 0.000 0.536 17 I N 0.910 121.448 120.570 -0.053 0.000 2.418 17 I HA 0.440 4.610 4.170 0.000 0.000 0.287 17 I C -0.684 175.350 176.117 -0.140 0.000 1.008 17 I CA -0.868 60.386 61.300 -0.077 0.000 1.104 17 I CB 1.865 39.817 38.000 -0.080 0.000 1.264 17 I HN 0.178 nan 8.210 nan 0.000 0.438 18 I N 5.854 126.335 120.570 -0.149 0.000 2.378 18 I HA 0.372 4.542 4.170 0.000 0.000 0.291 18 I C -0.307 175.538 176.117 -0.454 0.000 0.992 18 I CA -0.587 60.535 61.300 -0.297 0.000 1.154 18 I CB 1.546 39.440 38.000 -0.177 0.000 1.315 18 I HN 0.553 nan 8.210 nan 0.000 0.448 19 N N 6.091 124.293 118.700 -0.830 0.000 2.417 19 N HA 0.590 5.330 4.740 0.000 0.000 0.300 19 N C -1.241 173.719 175.510 -0.917 0.000 1.102 19 N CA -0.289 52.207 53.050 -0.924 0.000 0.886 19 N CB 2.267 39.743 38.487 -1.684 0.000 1.203 19 N HN 0.253 nan 8.380 nan 0.000 0.496 20 F N 0.096 119.858 119.950 -0.313 0.000 2.540 20 F HA 0.344 4.871 4.527 0.000 0.000 0.317 20 F C 0.307 176.167 175.800 0.101 0.000 1.104 20 F CA -0.766 57.213 58.000 -0.034 0.000 0.913 20 F CB 2.274 41.268 39.000 -0.010 0.000 1.170 20 F HN 0.343 nan 8.300 nan 0.000 0.450 21 E N 2.537 122.997 120.200 0.432 0.000 2.278 21 E HA 0.276 4.626 4.350 0.000 0.000 0.272 21 E C -1.699 175.050 176.600 0.249 0.000 0.890 21 E CA -0.708 55.903 56.400 0.353 0.000 0.770 21 E CB 1.883 31.853 29.700 0.449 0.000 1.212 21 E HN 0.697 nan 8.360 nan 0.000 0.415 22 Q N 4.914 124.820 119.800 0.176 0.000 2.363 22 Q HA 0.211 4.551 4.340 0.000 0.000 0.265 22 Q C 0.351 176.408 176.000 0.095 0.000 1.032 22 Q CA -0.331 55.549 55.803 0.129 0.000 0.746 22 Q CB 1.235 30.039 28.738 0.110 0.000 1.237 22 Q HN 0.646 nan 8.270 nan 0.000 0.475 23 K N 2.485 122.934 120.400 0.081 0.000 2.032 23 K HA -0.079 4.241 4.320 0.000 0.000 0.209 23 K C -0.232 176.396 176.600 0.047 0.000 1.048 23 K CA 1.273 57.595 56.287 0.057 0.000 0.927 23 K CB 0.461 32.987 32.500 0.043 0.000 0.712 23 K HN 0.482 nan 8.250 nan 0.000 0.441 24 E N -0.062 120.165 120.200 0.046 0.000 2.222 24 E HA 0.039 4.389 4.350 0.000 0.000 0.267 24 E C 0.224 176.847 176.600 0.038 0.000 0.884 24 E CA -0.105 56.316 56.400 0.036 0.000 0.764 24 E CB 1.906 31.624 29.700 0.030 0.000 1.169 24 E HN 0.242 nan 8.360 nan 0.000 0.413 25 S N 1.857 117.575 115.700 0.030 0.000 2.535 25 S HA -0.264 4.206 4.470 0.000 0.000 0.259 25 S C 0.711 175.326 174.600 0.025 0.000 0.977 25 S CA 1.956 60.172 58.200 0.026 0.000 0.962 25 S CB -0.575 62.635 63.200 0.017 0.000 0.742 25 S HN 0.662 nan 8.310 nan 0.000 0.530 26 N N -1.355 117.362 118.700 0.029 0.000 1.952 26 N HA 0.263 5.003 4.740 0.000 0.000 0.231 26 N C 0.802 176.335 175.510 0.039 0.000 1.378 26 N CA -0.071 52.995 53.050 0.027 0.000 0.828 26 N CB -0.411 38.085 38.487 0.015 0.000 1.097 26 N HN 0.267 nan 8.380 nan 0.000 0.476 27 G N 1.435 110.261 108.800 0.042 0.000 2.631 27 G HA2 0.311 4.271 3.960 0.000 0.000 0.271 27 G HA3 0.311 4.271 3.960 0.000 0.000 0.271 27 G C -2.182 172.757 174.900 0.065 0.000 1.302 27 G CA -0.804 44.325 45.100 0.048 0.000 1.002 27 G HN 0.053 nan 8.290 nan 0.000 0.519 28 P HA 0.174 nan 4.420 nan 0.000 0.270 28 P C -0.637 176.728 177.300 0.109 0.000 1.223 28 P CA -0.158 62.993 63.100 0.084 0.000 0.785 28 P CB 1.124 32.867 31.700 0.072 0.000 0.923 29 V N 2.720 122.718 119.914 0.140 0.000 2.417 29 V HA 0.262 4.382 4.120 0.000 0.000 0.291 29 V C 0.619 176.840 176.094 0.211 0.000 1.024 29 V CA -0.568 61.847 62.300 0.191 0.000 0.861 29 V CB 1.251 33.214 31.823 0.232 0.000 0.985 29 V HN 0.444 nan 8.190 nan 0.000 0.436 30 K N 3.370 123.911 120.400 0.236 0.000 2.172 30 K HA 0.694 5.015 4.320 0.000 0.000 0.276 30 K C -1.093 175.708 176.600 0.335 0.000 1.013 30 K CA -0.498 55.938 56.287 0.248 0.000 0.913 30 K CB 1.935 34.554 32.500 0.200 0.000 1.055 30 K HN 0.453 nan 8.250 nan 0.000 0.461 31 V N 3.684 123.748 119.914 0.250 0.000 2.487 31 V HA 0.532 4.652 4.120 0.000 0.000 0.298 31 V C -1.068 175.135 176.094 0.181 0.000 1.028 31 V CA -0.832 61.492 62.300 0.041 0.000 0.860 31 V CB 0.605 32.399 31.823 -0.048 0.000 0.991 31 V HN 0.954 nan 8.190 nan 0.000 0.427 32 W N 3.498 124.689 121.300 -0.183 0.000 3.213 32 W HA 0.926 5.586 4.660 0.000 0.000 0.318 32 W C -0.253 176.193 176.519 -0.122 0.000 1.248 32 W CA -0.157 57.114 57.345 -0.123 0.000 1.187 32 W CB 1.354 30.769 29.460 -0.075 0.000 1.403 32 W HN 1.017 nan 8.180 nan 0.000 0.556 33 G N 0.464 109.231 108.800 -0.056 0.000 2.327 33 G HA2 0.442 4.402 3.960 0.000 0.000 0.291 33 G HA3 0.442 4.402 3.960 0.000 0.000 0.291 33 G C -1.848 173.023 174.900 -0.049 0.000 1.290 33 G CA -0.341 44.670 45.100 -0.148 0.000 0.857 33 G HN 1.004 nan 8.290 nan 0.000 0.520 34 S N -0.920 114.745 115.700 -0.059 0.000 2.538 34 S HA 0.803 5.273 4.470 0.000 0.000 0.288 34 S C -0.778 173.788 174.600 -0.057 0.000 1.108 34 S CA -0.688 57.486 58.200 -0.045 0.000 0.971 34 S CB 0.855 64.044 63.200 -0.018 0.000 1.041 34 S HN 0.652 nan 8.310 nan 0.000 0.483 35 I N 4.610 125.141 120.570 -0.066 0.000 2.498 35 I HA 0.479 4.649 4.170 0.000 0.000 0.290 35 I C -0.295 175.782 176.117 -0.067 0.000 1.032 35 I CA -0.790 60.470 61.300 -0.067 0.000 1.073 35 I CB 2.112 40.060 38.000 -0.086 0.000 1.251 35 I HN 0.630 nan 8.210 nan 0.000 0.426 36 K N 3.116 123.481 120.400 -0.058 0.000 2.352 36 K HA 0.841 5.161 4.320 0.000 0.000 0.240 36 K C 0.555 177.119 176.600 -0.059 0.000 1.017 36 K CA -0.437 55.819 56.287 -0.051 0.000 0.851 36 K CB 1.946 34.425 32.500 -0.034 0.000 1.261 36 K HN 0.719 nan 8.250 nan 0.000 0.451 37 G N 0.181 108.952 108.800 -0.050 0.000 2.143 37 G HA2 -0.215 3.745 3.960 0.000 0.000 0.249 37 G HA3 -0.215 3.745 3.960 0.000 0.000 0.249 37 G C -0.296 174.563 174.900 -0.069 0.000 0.981 37 G CA 0.295 45.366 45.100 -0.048 0.000 0.665 37 G HN 0.355 nan 8.290 nan 0.000 0.528 38 L N 1.135 122.299 121.223 -0.098 0.000 2.375 38 L HA 0.649 4.989 4.340 0.000 0.000 0.268 38 L C 1.424 178.280 176.870 -0.024 0.000 1.058 38 L CA -0.414 54.328 54.840 -0.164 0.000 0.803 38 L CB 1.307 43.156 42.059 -0.350 0.000 1.212 38 L HN 0.318 nan 8.230 nan 0.000 0.451 39 T N -2.069 112.535 114.554 0.084 0.000 2.913 39 T HA 0.143 4.493 4.350 0.000 0.000 0.297 39 T C -0.034 174.806 174.700 0.233 0.000 1.029 39 T CA -0.785 61.411 62.100 0.160 0.000 1.104 39 T CB 1.081 70.059 68.868 0.182 0.000 0.964 39 T HN 0.620 nan 8.240 nan 0.000 0.532 40 E N 0.842 121.112 120.200 0.117 0.000 2.452 40 E HA 0.405 4.755 4.350 0.000 0.000 0.261 40 E C 0.773 177.413 176.600 0.068 0.000 0.987 40 E CA 0.799 57.251 56.400 0.086 0.000 0.926 40 E CB -0.425 29.300 29.700 0.042 0.000 0.934 40 E HN 1.133 nan 8.360 nan 0.000 0.452 41 G N 2.462 111.292 108.800 0.049 0.000 2.362 41 G HA2 -0.160 3.800 3.960 0.000 0.000 0.517 41 G HA3 -0.160 3.800 3.960 0.000 0.000 0.517 41 G C -0.881 173.971 174.900 -0.079 0.000 1.256 41 G CA -0.572 44.511 45.100 -0.029 0.000 1.027 41 G HN 0.563 nan 8.290 nan 0.000 0.491 42 L N 1.305 122.428 121.223 -0.166 0.000 2.397 42 L HA 0.520 4.861 4.340 0.000 0.000 0.271 42 L C 0.210 176.832 176.870 -0.414 0.000 1.148 42 L CA -0.411 54.330 54.840 -0.166 0.000 0.825 42 L CB 0.744 42.750 42.059 -0.088 0.000 1.117 42 L HN 0.554 nan 8.230 nan 0.000 0.456 43 H N 1.615 120.701 119.070 0.026 0.000 2.934 43 H HA 0.193 4.749 4.556 0.000 0.000 0.340 43 H C 0.017 175.398 175.328 0.089 0.000 1.008 43 H CA -0.644 55.441 56.048 0.062 0.000 1.317 43 H CB 1.893 31.681 29.762 0.045 0.000 1.670 43 H HN 0.764 nan 8.280 nan 0.000 0.516 44 G N 1.646 110.576 108.800 0.215 0.000 2.474 44 G HA2 0.136 4.096 3.960 0.000 0.000 0.233 44 G HA3 0.136 4.096 3.960 0.000 0.000 0.233 44 G C -0.868 174.089 174.900 0.096 0.000 1.278 44 G CA 0.259 45.421 45.100 0.104 0.000 0.861 44 G HN 0.397 nan 8.290 nan 0.000 0.567 45 F N 2.478 122.147 119.950 -0.469 0.000 2.831 45 F HA 0.466 4.993 4.527 0.000 0.000 0.346 45 F C -0.470 175.121 175.800 -0.348 0.000 1.224 45 F CA -0.872 56.959 58.000 -0.281 0.000 1.048 45 F CB 1.007 39.966 39.000 -0.069 0.000 1.339 45 F HN 0.680 nan 8.300 nan 0.000 0.514 46 H N 2.447 121.506 119.070 -0.019 0.000 2.985 46 H HA 0.725 5.281 4.556 0.000 0.000 0.360 46 H C -1.383 173.907 175.328 -0.064 0.000 1.221 46 H CA -1.462 54.524 56.048 -0.103 0.000 1.121 46 H CB 1.962 31.541 29.762 -0.306 0.000 1.854 46 H HN 0.195 nan 8.280 nan 0.000 0.551 47 V N 2.246 122.215 119.914 0.093 0.000 2.370 47 V HA 0.148 4.268 4.120 0.000 0.000 0.279 47 V C -0.027 176.156 176.094 0.148 0.000 1.029 47 V CA -0.440 61.910 62.300 0.082 0.000 0.870 47 V CB 0.493 32.336 31.823 0.033 0.000 0.984 47 V HN 0.703 nan 8.190 nan 0.000 0.451 48 H N 2.675 121.743 119.070 -0.004 0.000 2.496 48 H HA 0.230 4.786 4.556 0.000 0.000 0.342 48 H C 0.841 176.100 175.328 -0.114 0.000 1.170 48 H CA -0.430 55.632 56.048 0.023 0.000 1.274 48 H CB 2.241 32.045 29.762 0.070 0.000 1.538 48 H HN 0.758 nan 8.280 nan 0.000 0.542 49 E N 2.014 122.145 120.200 -0.116 0.000 2.070 49 E HA -0.154 4.196 4.350 0.000 0.000 0.197 49 E C -0.432 175.827 176.600 -0.569 0.000 1.004 49 E CA 1.275 57.407 56.400 -0.446 0.000 0.805 49 E CB 0.210 29.441 29.700 -0.781 0.000 0.744 49 E HN 0.251 nan 8.360 nan 0.000 0.451 50 F N -0.847 119.112 119.950 0.014 0.000 2.422 50 F HA 0.416 4.943 4.527 -0.000 0.000 0.333 50 F C 1.022 176.799 175.800 -0.038 0.000 1.095 50 F CA -0.678 57.309 58.000 -0.022 0.000 1.038 50 F CB 1.737 40.739 39.000 0.002 0.000 1.156 50 F HN -0.123 nan 8.300 nan 0.000 0.483 51 G N 1.040 109.921 108.800 0.135 0.000 3.709 51 G HA2 0.077 4.037 3.960 0.000 0.000 0.272 51 G HA3 0.077 4.037 3.960 0.000 0.000 0.272 51 G C -0.744 174.184 174.900 0.047 0.000 1.259 51 G CA -0.146 44.978 45.100 0.040 0.000 1.512 51 G HN 0.496 nan 8.290 nan 0.000 0.625 52 D N 0.179 120.629 120.400 0.082 0.000 2.392 52 D HA 0.101 4.741 4.640 0.000 0.000 0.228 52 D C 0.156 176.469 176.300 0.022 0.000 1.074 52 D CA -0.528 53.494 54.000 0.036 0.000 0.838 52 D CB 0.579 41.390 40.800 0.018 0.000 1.067 52 D HN 0.216 nan 8.370 nan 0.000 0.511 53 N N 2.529 121.230 118.700 0.001 0.000 2.273 53 N HA -0.044 4.696 4.740 0.000 0.000 0.231 53 N C 1.005 176.508 175.510 -0.011 0.000 1.134 53 N CA 0.033 53.079 53.050 -0.007 0.000 0.856 53 N CB 0.480 38.959 38.487 -0.014 0.000 1.068 53 N HN 0.413 nan 8.380 nan 0.000 0.510 54 T N -2.735 111.811 114.554 -0.013 0.000 2.881 54 T HA 0.000 4.350 4.350 0.000 0.000 0.270 54 T C 1.051 175.743 174.700 -0.013 0.000 1.068 54 T CA 0.773 62.863 62.100 -0.016 0.000 1.131 54 T CB 0.038 68.892 68.868 -0.024 0.000 0.871 54 T HN 0.163 nan 8.240 nan 0.000 0.479 55 A N 0.453 123.268 122.820 -0.009 0.000 3.129 55 A HA 0.743 5.063 4.320 0.000 0.000 0.282 55 A C 1.067 178.647 177.584 -0.006 0.000 0.948 55 A CA -0.092 51.941 52.037 -0.006 0.000 1.027 55 A CB -0.567 18.431 19.000 -0.003 0.000 1.123 55 A HN 1.152 nan 8.150 nan 0.000 0.485 56 G N -0.625 108.169 108.800 -0.011 0.000 2.601 56 G HA2 -0.310 3.650 3.960 0.000 0.000 0.252 56 G HA3 -0.310 3.650 3.960 0.000 0.000 0.252 56 G C 0.999 175.886 174.900 -0.022 0.000 1.294 56 G CA -0.003 45.087 45.100 -0.017 0.000 0.912 56 G HN 0.949 nan 8.290 nan 0.000 0.574 57 c N 0.260 118.837 118.600 -0.039 0.000 2.456 57 c HA 0.133 4.703 4.570 0.000 0.000 0.279 57 c C 3.085 177.153 174.090 -0.037 0.000 1.427 57 c CA 1.654 57.944 56.329 -0.065 0.000 1.778 57 c CB -1.619 40.824 42.510 -0.113 0.000 1.842 57 c HN 0.836 nan 8.230 nan 0.000 0.531 58 T N 1.629 116.180 114.554 -0.005 0.000 2.788 58 T HA -0.143 4.207 4.350 0.000 0.000 0.268 58 T C 1.866 176.601 174.700 0.057 0.000 1.044 58 T CA 1.979 64.096 62.100 0.029 0.000 1.139 58 T CB -0.328 68.556 68.868 0.026 0.000 0.867 58 T HN 0.772 nan 8.240 nan 0.000 0.454 59 S N 1.252 116.979 115.700 0.045 0.000 2.607 59 S HA 0.317 4.787 4.470 0.000 0.000 0.224 59 S C 2.059 176.743 174.600 0.139 0.000 0.969 59 S CA 0.351 58.590 58.200 0.065 0.000 0.927 59 S CB -0.292 62.921 63.200 0.021 0.000 0.772 59 S HN 0.481 nan 8.310 nan 0.000 0.533 60 A N 1.402 124.302 122.820 0.134 0.000 2.168 60 A HA 0.507 4.827 4.320 0.000 0.000 0.215 60 A C 1.584 179.364 177.584 0.326 0.000 1.152 60 A CA 0.611 52.762 52.037 0.190 0.000 0.716 60 A CB -1.232 17.797 19.000 0.048 0.000 0.794 60 A HN 1.373 nan 8.150 nan 0.000 0.465 61 G N -0.694 108.307 108.800 0.335 0.000 2.642 61 G HA2 -0.175 3.785 3.960 0.000 0.000 0.231 61 G HA3 -0.175 3.785 3.960 0.000 0.000 0.231 61 G C -2.391 172.685 174.900 0.295 0.000 1.338 61 G CA -0.194 45.112 45.100 0.343 0.000 0.883 61 G HN 0.498 nan 8.290 nan 0.000 0.570 62 P HA 0.265 nan 4.420 nan 0.000 0.289 62 P C -0.122 177.072 177.300 -0.177 0.000 1.299 62 P CA -0.414 62.661 63.100 -0.041 0.000 0.766 62 P CB 0.352 31.976 31.700 -0.128 0.000 1.226 63 H N -1.100 117.675 119.070 -0.492 0.000 2.815 63 H HA 0.069 4.625 4.556 0.000 0.000 0.350 63 H C 0.064 175.210 175.328 -0.305 0.000 1.080 63 H CA -0.553 55.191 56.048 -0.506 0.000 1.433 63 H CB 0.060 29.601 29.762 -0.368 0.000 1.432 63 H HN 0.348 nan 8.280 nan 0.000 0.592 64 F N 3.373 123.200 119.950 -0.205 0.000 2.557 64 F HA -0.080 4.447 4.527 -0.000 0.000 0.384 64 F C 0.340 176.018 175.800 -0.203 0.000 1.057 64 F CA -0.183 57.692 58.000 -0.208 0.000 1.169 64 F CB 0.128 39.040 39.000 -0.148 0.000 1.070 64 F HN 0.532 nan 8.300 nan 0.000 0.554 65 N N 8.382 126.830 118.700 -0.420 0.000 2.687 65 N HA 0.254 4.994 4.740 0.000 0.000 0.275 65 N C -1.965 173.293 175.510 -0.420 0.000 1.789 65 N CA -1.722 51.054 53.050 -0.457 0.000 0.806 65 N CB 0.515 38.722 38.487 -0.466 0.000 1.256 65 N HN 0.258 nan 8.380 nan 0.000 0.500 66 P HA -0.083 nan 4.420 nan 0.000 0.222 66 P C 0.694 177.871 177.300 -0.205 0.000 1.147 66 P CA 0.842 63.725 63.100 -0.361 0.000 0.790 66 P CB 0.512 31.959 31.700 -0.420 0.000 0.780 67 L N -0.928 120.156 121.223 -0.231 0.000 2.628 67 L HA 0.168 4.508 4.340 0.000 0.000 0.229 67 L C 0.459 177.281 176.870 -0.079 0.000 1.137 67 L CA -0.132 54.637 54.840 -0.119 0.000 0.909 67 L CB -0.638 41.349 42.059 -0.121 0.000 1.137 67 L HN -0.170 nan 8.230 nan 0.000 0.470 68 S N 1.001 116.647 115.700 -0.090 0.000 3.550 68 S HA -0.182 4.288 4.470 0.000 0.000 0.372 68 S C 0.534 175.131 174.600 -0.005 0.000 0.966 68 S CA 0.744 58.915 58.200 -0.048 0.000 1.229 68 S CB -1.026 62.152 63.200 -0.036 0.000 0.917 68 S HN 0.501 nan 8.310 nan 0.000 0.496 69 R N 0.327 120.848 120.500 0.036 0.000 2.810 69 R HA 0.516 4.856 4.340 0.000 0.000 0.245 69 R C 0.073 176.435 176.300 0.103 0.000 1.168 69 R CA -1.074 55.050 56.100 0.040 0.000 1.096 69 R CB 0.518 30.812 30.300 -0.009 0.000 1.259 69 R HN 0.013 nan 8.270 nan 0.000 0.518 70 K N 1.037 121.424 120.400 -0.020 0.000 2.098 70 K HA 0.128 4.448 4.320 0.000 0.000 0.257 70 K C -0.190 176.152 176.600 -0.429 0.000 0.999 70 K CA -0.421 55.815 56.287 -0.085 0.000 0.924 70 K CB 0.667 33.129 32.500 -0.063 0.000 1.028 70 K HN 0.504 nan 8.250 nan 0.000 0.466 71 H N -0.669 118.004 119.070 -0.662 0.000 2.815 71 H HA 0.326 4.882 4.556 -0.000 0.000 0.350 71 H C 0.206 175.319 175.328 -0.359 0.000 1.080 71 H CA 1.221 56.786 56.048 -0.804 0.000 1.433 71 H CB 0.523 30.045 29.762 -0.400 0.000 1.432 71 H HN 0.706 nan 8.280 nan 0.000 0.592 72 G N 1.668 109.924 108.800 -0.906 0.000 2.749 72 G HA2 0.493 4.453 3.960 0.000 0.000 0.300 72 G HA3 0.493 4.453 3.960 0.000 0.000 0.300 72 G C -0.522 174.083 174.900 -0.491 0.000 1.352 72 G CA -0.519 44.279 45.100 -0.503 0.000 0.789 72 G HN 0.884 nan 8.290 nan 0.000 0.509 73 G N -0.734 107.936 108.800 -0.217 0.000 2.477 73 G HA2 0.573 4.533 3.960 0.000 0.000 0.304 73 G HA3 0.573 4.533 3.960 0.000 0.000 0.304 73 G C -0.872 173.980 174.900 -0.081 0.000 1.175 73 G CA -0.958 44.078 45.100 -0.107 0.000 0.907 73 G HN 0.353 nan 8.290 nan 0.000 0.509 74 P HA -0.101 nan 4.420 nan 0.000 0.219 74 P C 1.034 178.333 177.300 -0.001 0.000 1.146 74 P CA 1.169 64.272 63.100 0.006 0.000 0.808 74 P CB 0.314 32.047 31.700 0.056 0.000 0.779 75 K N -0.840 119.557 120.400 -0.005 0.000 2.418 75 K HA 0.036 4.356 4.320 0.000 0.000 0.195 75 K C 0.461 177.050 176.600 -0.019 0.000 1.035 75 K CA 0.169 56.453 56.287 -0.005 0.000 1.003 75 K CB -0.134 32.366 32.500 0.000 0.000 0.793 75 K HN 0.198 nan 8.250 nan 0.000 0.494 76 D N 1.262 121.638 120.400 -0.040 0.000 2.341 76 D HA -0.029 4.611 4.640 0.000 0.000 0.245 76 D C 0.760 177.030 176.300 -0.051 0.000 1.106 76 D CA 0.121 54.091 54.000 -0.051 0.000 0.905 76 D CB 1.464 42.216 40.800 -0.081 0.000 1.202 76 D HN 0.085 nan 8.370 nan 0.000 0.426 77 E N 0.829 121.004 120.200 -0.042 0.000 2.107 77 E HA -0.170 4.180 4.350 0.000 0.000 0.191 77 E C -0.000 176.567 176.600 -0.054 0.000 0.982 77 E CA 0.519 56.897 56.400 -0.037 0.000 0.809 77 E CB 0.313 29.998 29.700 -0.025 0.000 0.756 77 E HN 0.265 nan 8.360 nan 0.000 0.459 78 E N 0.878 121.039 120.200 -0.066 0.000 1.996 78 E HA 0.120 4.470 4.350 0.000 0.000 0.280 78 E C -1.001 175.516 176.600 -0.138 0.000 1.092 78 E CA -0.168 56.181 56.400 -0.085 0.000 0.862 78 E CB 0.229 29.885 29.700 -0.074 0.000 1.066 78 E HN 0.222 nan 8.360 nan 0.000 0.396 79 R N 1.625 122.033 120.500 -0.152 0.000 2.741 79 R HA 0.427 4.767 4.340 0.000 0.000 0.276 79 R C -1.054 175.156 176.300 -0.150 0.000 1.028 79 R CA -0.854 55.104 56.100 -0.237 0.000 0.865 79 R CB 0.445 30.623 30.300 -0.202 0.000 1.268 79 R HN 0.384 nan 8.270 nan 0.000 0.475 80 H N -0.439 118.553 119.070 -0.131 0.000 2.551 80 H HA 0.197 4.753 4.556 -0.000 0.000 0.358 80 H C 0.759 175.985 175.328 -0.171 0.000 1.151 80 H CA -0.686 55.282 56.048 -0.133 0.000 1.374 80 H CB 1.740 31.486 29.762 -0.026 0.000 1.473 80 H HN 0.266 nan 8.280 nan 0.000 0.574 81 V N 2.353 122.171 119.914 -0.160 0.000 2.392 81 V HA -0.200 3.920 4.120 0.000 0.000 0.249 81 V C 2.249 178.337 176.094 -0.010 0.000 1.059 81 V CA 2.353 64.527 62.300 -0.210 0.000 1.051 81 V CB -0.637 30.869 31.823 -0.528 0.000 0.658 81 V HN 1.067 nan 8.190 nan 0.000 0.455 82 G N -0.694 108.143 108.800 0.062 0.000 2.848 82 G HA2 -0.073 3.887 3.960 0.000 0.000 0.208 82 G HA3 -0.073 3.887 3.960 0.000 0.000 0.208 82 G C 0.167 175.116 174.900 0.082 0.000 1.152 82 G CA -0.099 45.073 45.100 0.121 0.000 0.789 82 G HN 0.450 nan 8.290 nan 0.000 0.531 83 D N 0.833 121.276 120.400 0.071 0.000 2.383 83 D HA 0.165 4.805 4.640 0.000 0.000 0.245 83 D C 1.124 177.502 176.300 0.130 0.000 1.263 83 D CA 0.042 54.091 54.000 0.081 0.000 0.936 83 D CB 1.146 41.887 40.800 -0.097 0.000 1.053 83 D HN 0.133 nan 8.370 nan 0.000 0.507 84 L N 1.338 122.694 121.223 0.221 0.000 2.653 84 L HA 0.219 4.559 4.340 0.000 0.000 0.231 84 L C 1.601 178.629 176.870 0.263 0.000 1.153 84 L CA -0.179 54.802 54.840 0.234 0.000 0.933 84 L CB -0.242 41.982 42.059 0.275 0.000 1.175 84 L HN 0.552 nan 8.230 nan 0.000 0.473 85 G N 0.877 109.832 108.800 0.259 0.000 2.514 85 G HA2 -0.259 3.701 3.960 0.000 0.000 0.265 85 G HA3 -0.259 3.701 3.960 0.000 0.000 0.265 85 G C -0.182 174.845 174.900 0.211 0.000 1.150 85 G CA -0.299 44.928 45.100 0.212 0.000 0.959 85 G HN 0.289 nan 8.290 nan 0.000 0.556 86 N N -0.234 118.548 118.700 0.137 0.000 2.381 86 N HA 0.679 5.419 4.740 0.000 0.000 0.294 86 N C -0.293 175.212 175.510 -0.009 0.000 1.216 86 N CA 0.294 53.397 53.050 0.087 0.000 0.803 86 N CB 2.286 40.806 38.487 0.056 0.000 1.372 86 N HN 1.347 nan 8.380 nan 0.000 0.500 87 V N -2.063 117.807 119.914 -0.074 0.000 2.914 87 V HA 0.706 4.826 4.120 0.000 0.000 0.314 87 V C -0.189 175.876 176.094 -0.048 0.000 1.084 87 V CA -0.571 61.616 62.300 -0.188 0.000 0.963 87 V CB 1.638 33.173 31.823 -0.480 0.000 1.025 87 V HN 0.546 nan 8.190 nan 0.000 0.432 88 T N 3.176 117.702 114.554 -0.046 0.000 2.770 88 T HA 0.769 5.119 4.350 0.000 0.000 0.283 88 T C 0.103 174.814 174.700 0.018 0.000 0.988 88 T CA 0.106 62.211 62.100 0.008 0.000 0.957 88 T CB 1.292 70.156 68.868 -0.008 0.000 0.930 88 T HN 1.342 nan 8.240 nan 0.000 0.443 89 A N 3.459 126.329 122.820 0.082 0.000 2.309 89 A HA 0.623 4.943 4.320 0.000 0.000 0.298 89 A C 0.346 177.952 177.584 0.037 0.000 1.165 89 A CA -0.877 51.191 52.037 0.052 0.000 0.821 89 A CB 0.265 19.317 19.000 0.087 0.000 1.102 89 A HN 0.873 nan 8.150 nan 0.000 0.500 90 D N 1.280 121.689 120.400 0.014 0.000 2.447 90 D HA 0.105 4.745 4.640 0.000 0.000 0.265 90 D C 1.148 177.457 176.300 0.015 0.000 1.250 90 D CA -0.158 53.848 54.000 0.010 0.000 1.046 90 D CB 0.354 41.155 40.800 0.002 0.000 1.095 90 D HN 0.538 nan 8.370 nan 0.000 0.555 91 K N -1.003 119.403 120.400 0.010 0.000 2.281 91 K HA -0.165 4.155 4.320 0.000 0.000 0.203 91 K C 0.120 176.726 176.600 0.009 0.000 1.046 91 K CA 1.251 57.544 56.287 0.011 0.000 0.938 91 K CB -0.260 32.245 32.500 0.007 0.000 0.737 91 K HN 0.246 nan 8.250 nan 0.000 0.458 92 D N 0.387 120.790 120.400 0.005 0.000 2.328 92 D HA 0.079 4.719 4.640 0.000 0.000 0.221 92 D C 0.827 177.126 176.300 -0.001 0.000 1.072 92 D CA 0.788 54.789 54.000 0.002 0.000 0.850 92 D CB 0.718 41.517 40.800 -0.001 0.000 0.922 92 D HN 0.519 nan 8.370 nan 0.000 0.516 93 G N 0.440 109.242 108.800 0.003 0.000 2.136 93 G HA2 -0.262 3.698 3.960 0.000 0.000 0.242 93 G HA3 -0.262 3.698 3.960 0.000 0.000 0.242 93 G C 0.233 175.119 174.900 -0.023 0.000 0.989 93 G CA 0.146 45.243 45.100 -0.004 0.000 0.682 93 G HN 0.280 nan 8.290 nan 0.000 0.522 94 V N 0.543 120.446 119.914 -0.018 0.000 2.435 94 V HA 0.782 4.902 4.120 0.000 0.000 0.290 94 V C 0.543 176.617 176.094 -0.032 0.000 1.030 94 V CA -0.165 62.118 62.300 -0.029 0.000 0.881 94 V CB 1.733 33.544 31.823 -0.020 0.000 0.983 94 V HN 1.144 nan 8.190 nan 0.000 0.445 95 A N 3.272 126.059 122.820 -0.055 0.000 2.273 95 A HA 0.537 4.857 4.320 0.000 0.000 0.320 95 A C -0.289 177.250 177.584 -0.075 0.000 1.358 95 A CA -0.555 51.440 52.037 -0.071 0.000 0.910 95 A CB 0.126 19.059 19.000 -0.112 0.000 1.159 95 A HN 0.757 nan 8.150 nan 0.000 0.526 96 D N 3.085 123.454 120.400 -0.052 0.000 2.522 96 D HA 0.212 4.852 4.640 0.000 0.000 0.218 96 D C 0.229 176.504 176.300 -0.043 0.000 1.149 96 D CA 0.246 54.227 54.000 -0.030 0.000 0.981 96 D CB 0.920 41.715 40.800 -0.008 0.000 1.041 96 D HN 0.254 nan 8.370 nan 0.000 0.518 97 V N 1.558 121.423 119.914 -0.082 0.000 2.599 97 V HA 0.058 4.178 4.120 0.000 0.000 0.300 97 V C 0.892 176.983 176.094 -0.005 0.000 1.034 97 V CA 0.461 62.689 62.300 -0.120 0.000 1.115 97 V CB 1.078 32.756 31.823 -0.242 0.000 0.934 97 V HN 0.407 nan 8.190 nan 0.000 0.485 98 S N 6.067 121.761 115.700 -0.009 0.000 2.511 98 S HA 0.631 5.101 4.470 0.000 0.000 0.233 98 S C -1.044 173.580 174.600 0.040 0.000 1.104 98 S CA -0.522 57.708 58.200 0.050 0.000 1.129 98 S CB 0.083 63.300 63.200 0.029 0.000 1.159 98 S HN 0.546 nan 8.310 nan 0.000 0.451 99 I N 2.758 123.375 120.570 0.078 0.000 2.730 99 I HA 0.551 4.721 4.170 0.000 0.000 0.298 99 I C -0.445 175.742 176.117 0.117 0.000 1.089 99 I CA -0.681 60.675 61.300 0.093 0.000 1.041 99 I CB 2.406 40.486 38.000 0.132 0.000 1.235 99 I HN 0.536 nan 8.210 nan 0.000 0.423 100 E N 3.497 123.759 120.200 0.103 0.000 2.246 100 E HA 0.438 4.788 4.350 0.000 0.000 0.266 100 E C -1.925 174.739 176.600 0.107 0.000 0.880 100 E CA -0.527 55.937 56.400 0.107 0.000 0.762 100 E CB 2.192 31.937 29.700 0.074 0.000 1.180 100 E HN 0.570 nan 8.360 nan 0.000 0.416 101 D N 1.439 121.914 120.400 0.126 0.000 2.819 101 D HA 0.311 4.951 4.640 0.000 0.000 0.232 101 D C -0.571 175.794 176.300 0.108 0.000 1.160 101 D CA -0.445 53.624 54.000 0.115 0.000 0.858 101 D CB 1.958 42.842 40.800 0.139 0.000 1.610 101 D HN 0.222 nan 8.370 nan 0.000 0.481 102 S N 1.128 116.880 115.700 0.087 0.000 2.540 102 S HA 0.097 4.567 4.470 0.000 0.000 0.218 102 S C 1.264 175.918 174.600 0.090 0.000 0.977 102 S CA -0.257 57.992 58.200 0.082 0.000 0.918 102 S CB 0.570 63.807 63.200 0.062 0.000 0.806 102 S HN 0.392 nan 8.310 nan 0.000 0.496 103 V N 2.036 122.006 119.914 0.092 0.000 2.672 103 V HA 0.229 4.349 4.120 0.000 0.000 0.242 103 V C 0.982 177.155 176.094 0.131 0.000 1.059 103 V CA 0.365 62.723 62.300 0.096 0.000 1.081 103 V CB -0.254 31.591 31.823 0.037 0.000 0.752 103 V HN 0.532 nan 8.190 nan 0.000 0.472 104 I N -1.117 119.530 120.570 0.128 0.000 2.882 104 I HA 0.530 4.700 4.170 0.000 0.000 0.286 104 I C 0.123 176.332 176.117 0.154 0.000 1.139 104 I CA 0.463 61.856 61.300 0.155 0.000 1.379 104 I CB 0.954 39.044 38.000 0.151 0.000 1.410 104 I HN 0.112 nan 8.210 nan 0.000 0.594 105 S N 2.806 118.594 115.700 0.147 0.000 2.638 105 S HA 0.558 5.028 4.470 0.000 0.000 0.274 105 S C -0.097 174.533 174.600 0.051 0.000 1.157 105 S CA -0.893 57.371 58.200 0.106 0.000 0.826 105 S CB 1.684 64.950 63.200 0.109 0.000 1.139 105 S HN 0.708 nan 8.310 nan 0.000 0.474 106 L N 2.335 123.577 121.223 0.032 0.000 2.700 106 L HA 0.372 4.712 4.340 0.000 0.000 0.234 106 L C 0.255 177.122 176.870 -0.005 0.000 1.156 106 L CA -0.038 54.795 54.840 -0.012 0.000 0.946 106 L CB -0.015 42.046 42.059 0.003 0.000 1.216 106 L HN 0.706 nan 8.230 nan 0.000 0.493 107 S N -1.753 113.957 115.700 0.016 0.000 2.587 107 S HA 0.790 5.260 4.470 0.000 0.000 0.269 107 S C -0.177 174.436 174.600 0.021 0.000 1.154 107 S CA -0.107 58.100 58.200 0.012 0.000 0.824 107 S CB 2.114 65.320 63.200 0.009 0.000 1.118 107 S HN 0.343 nan 8.310 nan 0.000 0.462 108 G N 1.605 110.413 108.800 0.013 0.000 2.632 108 G HA2 -0.136 3.824 3.960 0.000 0.000 0.224 108 G HA3 -0.136 3.824 3.960 0.000 0.000 0.224 108 G C -0.131 174.791 174.900 0.036 0.000 1.341 108 G CA 0.490 45.591 45.100 0.002 0.000 0.880 108 G HN 0.805 nan 8.290 nan 0.000 0.566 109 D N -0.222 120.180 120.400 0.004 0.000 2.178 109 D HA -0.009 4.631 4.640 0.000 0.000 0.201 109 D C 1.712 178.205 176.300 0.322 0.000 0.980 109 D CA 1.657 55.713 54.000 0.092 0.000 0.842 109 D CB -0.208 40.588 40.800 -0.005 0.000 0.948 109 D HN 0.650 nan 8.370 nan 0.000 0.472 110 H N -0.822 118.324 119.070 0.127 0.000 2.507 110 H HA 0.244 4.800 4.556 -0.000 0.000 0.294 110 H C 0.322 175.812 175.328 0.271 0.000 1.064 110 H CA -0.538 55.632 56.048 0.204 0.000 1.138 110 H CB 0.498 30.308 29.762 0.079 0.000 1.515 110 H HN -0.120 nan 8.280 nan 0.000 0.547 111 S N 1.600 117.461 115.700 0.269 0.000 2.549 111 S HA 0.044 4.514 4.470 0.000 0.000 0.283 111 S C 1.357 175.931 174.600 -0.044 0.000 1.320 111 S CA -0.611 57.643 58.200 0.090 0.000 1.058 111 S CB 0.268 63.478 63.200 0.017 0.000 0.882 111 S HN 0.546 nan 8.310 nan 0.000 0.498 112 I N 2.964 123.453 120.570 -0.135 0.000 3.883 112 I HA 0.378 4.548 4.170 0.000 0.000 0.326 112 I C -0.145 175.776 176.117 -0.327 0.000 1.283 112 I CA -0.530 60.586 61.300 -0.307 0.000 1.161 112 I CB -0.012 37.823 38.000 -0.276 0.000 1.012 112 I HN 0.369 nan 8.210 nan 0.000 0.421 113 I N 3.664 124.090 120.570 -0.241 0.000 2.683 113 I HA 0.121 4.291 4.170 0.000 0.000 0.286 113 I C 1.545 177.552 176.117 -0.182 0.000 1.175 113 I CA 1.267 62.448 61.300 -0.200 0.000 1.429 113 I CB -0.091 37.832 38.000 -0.128 0.000 1.371 113 I HN 0.608 nan 8.210 nan 0.000 0.569 114 G N 6.187 114.893 108.800 -0.157 0.000 2.179 114 G HA2 -0.254 3.706 3.960 0.000 0.000 0.260 114 G HA3 -0.254 3.706 3.960 0.000 0.000 0.260 114 G C 0.603 175.422 174.900 -0.134 0.000 0.977 114 G CA -0.120 44.909 45.100 -0.118 0.000 0.641 114 G HN 0.594 nan 8.290 nan 0.000 0.533 115 R N -0.540 119.837 120.500 -0.205 0.000 2.719 115 R HA 0.699 5.039 4.340 0.000 0.000 0.233 115 R C -0.496 175.720 176.300 -0.139 0.000 1.257 115 R CA -0.292 55.679 56.100 -0.215 0.000 1.109 115 R CB 0.650 30.705 30.300 -0.409 0.000 1.447 115 R HN 0.121 nan 8.270 nan 0.000 0.537 116 T N 1.656 116.156 114.554 -0.089 0.000 2.797 116 T HA 0.295 4.645 4.350 0.000 0.000 0.279 116 T C -0.864 173.808 174.700 -0.047 0.000 0.991 116 T CA -0.613 61.455 62.100 -0.055 0.000 0.979 116 T CB 1.146 69.998 68.868 -0.027 0.000 0.943 116 T HN 0.156 nan 8.240 nan 0.000 0.444 117 L N 5.192 126.376 121.223 -0.066 0.000 2.292 117 L HA 0.677 5.017 4.340 0.000 0.000 0.284 117 L C -0.937 175.857 176.870 -0.126 0.000 1.065 117 L CA -0.094 54.691 54.840 -0.093 0.000 0.806 117 L CB 0.718 42.756 42.059 -0.035 0.000 1.175 117 L HN 0.436 nan 8.230 nan 0.000 0.431 118 V N 5.555 125.371 119.914 -0.163 0.000 2.656 118 V HA 0.528 4.648 4.120 0.000 0.000 0.307 118 V C -0.710 175.310 176.094 -0.124 0.000 1.051 118 V CA -0.798 61.375 62.300 -0.212 0.000 0.893 118 V CB 1.963 33.524 31.823 -0.436 0.000 0.999 118 V HN 0.555 nan 8.190 nan 0.000 0.426 119 V N 4.501 124.365 119.914 -0.083 0.000 2.495 119 V HA 0.577 4.697 4.120 0.000 0.000 0.298 119 V C -0.337 175.719 176.094 -0.064 0.000 1.031 119 V CA -0.230 62.120 62.300 0.084 0.000 0.871 119 V CB 1.387 33.295 31.823 0.141 0.000 0.988 119 V HN 0.923 nan 8.190 nan 0.000 0.432 120 H N 3.509 122.654 119.070 0.124 0.000 2.499 120 H HA 0.287 4.843 4.556 -0.000 0.000 0.352 120 H C 0.699 176.165 175.328 0.230 0.000 1.237 120 H CA 0.130 56.271 56.048 0.155 0.000 1.343 120 H CB 1.823 31.695 29.762 0.182 0.000 1.578 120 H HN 0.832 nan 8.280 nan 0.000 0.577 121 E N 0.970 121.369 120.200 0.333 0.000 2.072 121 E HA -0.093 4.257 4.350 0.000 0.000 0.191 121 E C -0.282 176.477 176.600 0.265 0.000 0.985 121 E CA 1.156 57.718 56.400 0.270 0.000 0.801 121 E CB 0.374 30.182 29.700 0.180 0.000 0.750 121 E HN 0.433 nan 8.360 nan 0.000 0.452 122 K N -0.704 119.810 120.400 0.190 0.000 2.331 122 K HA 0.580 4.900 4.320 0.000 0.000 0.238 122 K C -0.766 175.844 176.600 0.016 0.000 1.058 122 K CA -0.644 55.669 56.287 0.044 0.000 0.871 122 K CB 1.427 33.952 32.500 0.041 0.000 1.292 122 K HN 0.031 nan 8.250 nan 0.000 0.470 123 A N 1.014 123.808 122.820 -0.043 0.000 2.386 123 A HA 0.058 4.378 4.320 0.000 0.000 0.248 123 A C -0.412 177.201 177.584 0.048 0.000 1.082 123 A CA 0.060 52.089 52.037 -0.014 0.000 0.789 123 A CB 0.096 19.077 19.000 -0.032 0.000 1.025 123 A HN 0.661 nan 8.150 nan 0.000 0.490 124 D N 0.714 121.171 120.400 0.096 0.000 2.249 124 D HA 0.198 4.838 4.640 0.000 0.000 0.246 124 D C 0.127 176.505 176.300 0.130 0.000 1.114 124 D CA -0.342 53.756 54.000 0.163 0.000 0.854 124 D CB 1.141 42.133 40.800 0.320 0.000 1.132 124 D HN 0.501 nan 8.370 nan 0.000 0.461 125 D N 3.929 124.393 120.400 0.106 0.000 2.352 125 D HA -0.070 4.570 4.640 0.000 0.000 0.232 125 D C 1.146 177.503 176.300 0.095 0.000 1.055 125 D CA -0.094 53.953 54.000 0.077 0.000 0.891 125 D CB -0.591 40.237 40.800 0.046 0.000 0.897 125 D HN 0.566 nan 8.370 nan 0.000 0.529 126 L N -1.290 120.028 121.223 0.159 0.000 4.001 126 L HA -0.244 4.096 4.340 0.000 0.000 0.413 126 L C 1.315 178.220 176.870 0.059 0.000 1.185 126 L CA 0.253 55.152 54.840 0.098 0.000 0.963 126 L CB -2.278 39.805 42.059 0.040 0.000 1.976 126 L HN 0.433 nan 8.230 nan 0.000 0.939 127 G N -0.424 108.470 108.800 0.157 0.000 2.148 127 G HA2 -0.323 3.638 3.960 0.000 0.000 0.254 127 G HA3 -0.323 3.638 3.960 0.000 0.000 0.254 127 G C 0.547 175.468 174.900 0.034 0.000 0.981 127 G CA 0.667 45.825 45.100 0.097 0.000 0.670 127 G HN 0.549 nan 8.290 nan 0.000 0.528 128 K N 0.089 120.509 120.400 0.032 0.000 2.498 128 K HA 0.377 4.697 4.320 0.000 0.000 0.207 128 K C 2.002 178.610 176.600 0.014 0.000 1.033 128 K CA 0.288 56.584 56.287 0.015 0.000 1.138 128 K CB 0.650 33.157 32.500 0.011 0.000 0.860 128 K HN 0.256 nan 8.250 nan 0.000 0.490 129 G N 0.252 109.062 108.800 0.017 0.000 2.777 129 G HA2 0.066 4.026 3.960 0.000 0.000 0.211 129 G HA3 0.066 4.026 3.960 0.000 0.000 0.211 129 G C 1.048 175.951 174.900 0.004 0.000 1.149 129 G CA 0.397 45.503 45.100 0.010 0.000 0.785 129 G HN 0.400 nan 8.290 nan 0.000 0.536 130 G N 0.046 108.847 108.800 0.002 0.000 2.184 130 G HA2 -0.294 3.666 3.960 0.000 0.000 0.264 130 G HA3 -0.294 3.666 3.960 0.000 0.000 0.264 130 G C 0.243 175.141 174.900 -0.003 0.000 0.975 130 G CA 0.641 45.741 45.100 -0.001 0.000 0.642 130 G HN 1.034 nan 8.290 nan 0.000 0.536 131 N N -0.805 117.892 118.700 -0.004 0.000 2.545 131 N HA 0.528 5.268 4.740 0.000 0.000 0.289 131 N C 0.673 176.176 175.510 -0.011 0.000 1.279 131 N CA -0.385 52.660 53.050 -0.007 0.000 0.824 131 N CB 0.790 39.272 38.487 -0.008 0.000 1.395 131 N HN 0.105 nan 8.380 nan 0.000 0.526 132 E N -0.595 119.597 120.200 -0.013 0.000 2.110 132 E HA -0.261 4.089 4.350 0.000 0.000 0.193 132 E C 0.863 177.446 176.600 -0.028 0.000 0.988 132 E CA 1.103 57.493 56.400 -0.017 0.000 0.804 132 E CB 0.107 29.799 29.700 -0.014 0.000 0.745 132 E HN 0.670 nan 8.360 nan 0.000 0.458 133 E N 0.244 120.424 120.200 -0.033 0.000 2.110 133 E HA -0.155 4.195 4.350 0.000 0.000 0.193 133 E C 1.911 178.464 176.600 -0.078 0.000 0.988 133 E CA 1.303 57.670 56.400 -0.055 0.000 0.804 133 E CB -0.377 29.297 29.700 -0.044 0.000 0.745 133 E HN 0.140 nan 8.360 nan 0.000 0.458 134 S N -0.919 114.754 115.700 -0.046 0.000 2.382 134 S HA -0.159 4.311 4.470 0.000 0.000 0.228 134 S C 1.930 176.525 174.600 -0.009 0.000 1.027 134 S CA 1.975 60.157 58.200 -0.030 0.000 0.991 134 S CB -0.724 62.478 63.200 0.002 0.000 0.823 134 S HN 0.577 nan 8.310 nan 0.000 0.469 135 T N -1.912 112.635 114.554 -0.010 0.000 3.160 135 T HA 0.256 4.606 4.350 0.000 0.000 0.257 135 T C 1.267 175.971 174.700 0.007 0.000 1.147 135 T CA 0.335 62.440 62.100 0.007 0.000 1.064 135 T CB -0.035 68.830 68.868 -0.005 0.000 0.949 135 T HN 0.413 nan 8.240 nan 0.000 0.526 136 K N 0.439 120.800 120.400 -0.065 0.000 2.362 136 K HA 0.131 4.451 4.320 0.000 0.000 0.203 136 K C 2.082 178.464 176.600 -0.365 0.000 1.198 136 K CA 0.996 57.227 56.287 -0.093 0.000 0.908 136 K CB 0.602 33.038 32.500 -0.107 0.000 1.236 136 K HN 0.412 nan 8.250 nan 0.000 0.487 137 T N -3.393 110.863 114.554 -0.497 0.000 3.004 137 T HA 0.230 4.580 4.350 0.000 0.000 0.266 137 T C 1.253 175.513 174.700 -0.733 0.000 0.986 137 T CA 0.535 62.221 62.100 -0.690 0.000 0.902 137 T CB 1.091 69.750 68.868 -0.348 0.000 1.118 137 T HN 0.308 nan 8.240 nan 0.000 0.522 138 G N 2.529 110.965 108.800 -0.606 0.000 2.162 138 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 138 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 138 G C 0.383 175.230 174.900 -0.089 0.000 0.976 138 G CA 0.087 45.047 45.100 -0.235 0.000 0.655 138 G HN 0.659 nan 8.290 nan 0.000 0.533 139 N N -1.978 116.653 118.700 -0.115 0.000 2.735 139 N HA -0.246 4.494 4.740 0.000 0.000 0.248 139 N C 1.317 176.816 175.510 -0.019 0.000 1.083 139 N CA 1.451 54.472 53.050 -0.048 0.000 0.703 139 N CB -1.347 37.129 38.487 -0.020 0.000 1.005 139 N HN 1.582 nan 8.380 nan 0.000 0.550 140 A N -0.185 122.606 122.820 -0.049 0.000 2.238 140 A HA 0.449 4.769 4.320 0.000 0.000 0.208 140 A C 1.541 179.177 177.584 0.087 0.000 1.177 140 A CA 1.529 53.553 52.037 -0.021 0.000 0.804 140 A CB -0.146 18.749 19.000 -0.175 0.000 0.823 140 A HN 1.208 nan 8.150 nan 0.000 0.482 141 G N -0.336 108.523 108.800 0.099 0.000 2.642 141 G HA2 -0.081 3.879 3.960 0.000 0.000 0.231 141 G HA3 -0.081 3.879 3.960 0.000 0.000 0.231 141 G C 0.335 175.410 174.900 0.293 0.000 1.338 141 G CA 0.145 45.343 45.100 0.163 0.000 0.883 141 G HN 1.719 nan 8.290 nan 0.000 0.570 142 S N -0.378 115.450 115.700 0.214 0.000 2.580 142 S HA 0.493 4.963 4.470 0.000 0.000 0.266 142 S C 0.515 175.205 174.600 0.150 0.000 1.354 142 S CA 0.461 58.767 58.200 0.175 0.000 1.008 142 S CB 0.775 64.032 63.200 0.095 0.000 0.898 142 S HN 0.826 nan 8.310 nan 0.000 0.555 143 R N 1.448 121.949 120.500 0.001 0.000 2.205 143 R HA 0.331 4.671 4.340 0.000 0.000 0.342 143 R C 0.494 176.726 176.300 -0.112 0.000 1.058 143 R CA -0.316 55.661 56.100 -0.203 0.000 0.904 143 R CB 0.281 30.446 30.300 -0.224 0.000 1.089 143 R HN 0.633 nan 8.270 nan 0.000 0.471 144 L N 1.387 122.550 121.223 -0.101 0.000 2.179 144 L HA 0.160 4.500 4.340 0.000 0.000 0.208 144 L C 0.850 177.677 176.870 -0.072 0.000 1.096 144 L CA 0.640 55.445 54.840 -0.059 0.000 0.779 144 L CB 0.017 42.051 42.059 -0.042 0.000 0.922 144 L HN 0.626 nan 8.230 nan 0.000 0.443 145 A N -1.020 121.742 122.820 -0.096 0.000 2.604 145 A HA 0.613 4.933 4.320 0.000 0.000 0.295 145 A C -1.114 176.412 177.584 -0.097 0.000 1.067 145 A CA -0.600 51.390 52.037 -0.078 0.000 0.683 145 A CB 1.193 20.159 19.000 -0.055 0.000 1.281 145 A HN 0.228 nan 8.150 nan 0.000 0.407 146 c N -0.859 117.692 118.600 -0.081 0.000 3.321 146 c HA 1.060 5.630 4.570 0.000 0.000 0.329 146 c C 0.056 174.114 174.090 -0.054 0.000 1.394 146 c CA -0.142 56.134 56.329 -0.088 0.000 1.291 146 c CB 1.224 43.656 42.510 -0.130 0.000 1.606 146 c HN 2.486 nan 8.230 nan 0.000 0.463 147 G N -0.048 108.724 108.800 -0.048 0.000 2.702 147 G HA2 0.590 4.550 3.960 0.000 0.000 0.296 147 G HA3 0.590 4.550 3.960 0.000 0.000 0.296 147 G C -1.552 173.328 174.900 -0.034 0.000 1.463 147 G CA -0.468 44.614 45.100 -0.031 0.000 0.890 147 G HN 1.254 nan 8.290 nan 0.000 0.534 148 V N 1.955 121.849 119.914 -0.033 0.000 2.555 148 V HA 0.217 4.337 4.120 0.000 0.000 0.286 148 V C 0.709 176.769 176.094 -0.056 0.000 1.044 148 V CA -0.144 62.128 62.300 -0.046 0.000 1.026 148 V CB 1.090 32.891 31.823 -0.038 0.000 0.981 148 V HN 0.539 nan 8.190 nan 0.000 0.480 149 I N 4.762 125.272 120.570 -0.101 0.000 2.421 149 I HA 0.391 4.561 4.170 0.000 0.000 0.291 149 I C 0.990 177.030 176.117 -0.127 0.000 1.089 149 I CA 0.599 61.812 61.300 -0.146 0.000 1.354 149 I CB 0.458 38.272 38.000 -0.310 0.000 1.413 149 I HN 0.737 nan 8.210 nan 0.000 0.513 150 G N 6.542 115.293 108.800 -0.081 0.000 2.489 150 G HA2 0.674 4.634 3.960 0.000 0.000 0.327 150 G HA3 0.674 4.634 3.960 0.000 0.000 0.327 150 G C -0.409 174.461 174.900 -0.050 0.000 1.189 150 G CA -0.850 44.214 45.100 -0.061 0.000 0.962 150 G HN 0.465 nan 8.290 nan 0.000 0.486 151 I N 1.077 121.624 120.570 -0.039 0.000 2.618 151 I HA 0.357 4.527 4.170 0.000 0.000 0.284 151 I C 0.872 176.987 176.117 -0.004 0.000 1.146 151 I CA 0.218 61.505 61.300 -0.023 0.000 1.425 151 I CB 0.991 38.980 38.000 -0.018 0.000 1.383 151 I HN 0.543 nan 8.210 nan 0.000 0.562 152 A N 6.250 129.077 122.820 0.011 0.000 2.437 152 A HA 0.789 5.109 4.320 0.000 0.000 0.288 152 A C -0.813 176.790 177.584 0.033 0.000 1.201 152 A CA -0.608 51.441 52.037 0.021 0.000 0.795 152 A CB 1.763 20.778 19.000 0.026 0.000 1.359 152 A HN 0.729 nan 8.150 nan 0.000 0.435 153 Q N 0.000 119.823 119.800 0.038 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.830 55.803 0.045 0.000 1.022 153 Q CB 0.000 28.758 28.738 0.033 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481