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 2z3h_1_B DATA FIRST_RESID 3 DATA SEQUENCE LSQEESTLIE RATATINSIP ISEDYSVASA ALSSDGRIFT GVNVYHFTGG DATA SEQUENCE PCAELVVLGT AAAAAAGNLT CIVAIGNENR GILSPCGRCR QVLLDLHPGI DATA SEQUENCE KAIVKDSDGQ PTAVGIRELL PSGYVW 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.870 176.870 -0.000 0.000 1.165 3 L CA 0.000 54.841 54.840 0.001 0.000 0.813 3 L CB 0.000 42.060 42.059 0.002 0.000 0.961 4 S N 2.719 118.419 115.700 -0.000 0.000 2.584 4 S HA 0.175 4.645 4.470 0.000 0.000 0.270 4 S C 0.887 175.485 174.600 -0.004 0.000 1.346 4 S CA 0.616 58.815 58.200 -0.002 0.000 1.018 4 S CB 1.110 64.309 63.200 -0.002 0.000 0.899 4 S HN 0.865 nan 8.310 nan 0.000 0.542 5 Q N 0.663 120.460 119.800 -0.005 0.000 2.061 5 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 5 Q C 2.002 177.997 176.000 -0.009 0.000 0.984 5 Q CA 2.064 57.863 55.803 -0.007 0.000 0.846 5 Q CB -0.262 28.472 28.738 -0.007 0.000 0.902 5 Q HN 0.945 nan 8.270 nan 0.000 0.421 6 E N -0.102 120.092 120.200 -0.010 0.000 2.077 6 E HA -0.211 4.139 4.350 0.000 0.000 0.193 6 E C 1.848 178.441 176.600 -0.012 0.000 0.989 6 E CA 1.300 57.692 56.400 -0.013 0.000 0.800 6 E CB 0.111 29.805 29.700 -0.011 0.000 0.746 6 E HN 0.423 nan 8.360 nan 0.000 0.452 7 E N -0.127 120.068 120.200 -0.007 0.000 2.077 7 E HA -0.150 4.200 4.350 0.000 0.000 0.193 7 E C 2.171 178.768 176.600 -0.005 0.000 0.989 7 E CA 1.193 57.590 56.400 -0.005 0.000 0.800 7 E CB 0.017 29.716 29.700 -0.002 0.000 0.746 7 E HN 0.047 nan 8.360 nan 0.000 0.452 8 S N 0.270 115.967 115.700 -0.006 0.000 2.383 8 S HA -0.179 4.291 4.470 0.000 0.000 0.229 8 S C 2.249 176.844 174.600 -0.009 0.000 1.030 8 S CA 1.653 59.850 58.200 -0.005 0.000 1.002 8 S CB -0.521 62.676 63.200 -0.005 0.000 0.829 8 S HN 0.543 nan 8.310 nan 0.000 0.467 9 T N 1.181 115.727 114.554 -0.013 0.000 2.833 9 T HA 0.015 4.365 4.350 0.000 0.000 0.269 9 T C 1.701 176.390 174.700 -0.019 0.000 1.054 9 T CA 0.858 62.947 62.100 -0.018 0.000 1.135 9 T CB -0.651 68.201 68.868 -0.026 0.000 0.869 9 T HN 0.300 nan 8.240 nan 0.000 0.466 10 L N 0.085 121.298 121.223 -0.015 0.000 2.046 10 L HA 0.027 4.367 4.340 0.000 0.000 0.208 10 L C 2.793 179.660 176.870 -0.006 0.000 1.077 10 L CA 1.326 56.159 54.840 -0.012 0.000 0.747 10 L CB -0.604 41.451 42.059 -0.006 0.000 0.896 10 L HN 0.265 nan 8.230 nan 0.000 0.432 11 I N -0.169 120.399 120.570 -0.003 0.000 2.179 11 I HA -0.286 3.884 4.170 0.000 0.000 0.242 11 I C 2.482 178.598 176.117 -0.001 0.000 1.088 11 I CA 1.370 62.670 61.300 0.000 0.000 1.357 11 I CB -0.340 37.660 38.000 0.001 0.000 1.051 11 I HN 0.288 nan 8.210 nan 0.000 0.409 12 E N 0.480 120.677 120.200 -0.006 0.000 2.058 12 E HA -0.230 4.120 4.350 0.000 0.000 0.194 12 E C 2.352 178.947 176.600 -0.009 0.000 0.997 12 E CA 1.031 57.427 56.400 -0.008 0.000 0.801 12 E CB -0.106 29.587 29.700 -0.012 0.000 0.746 12 E HN 0.371 nan 8.360 nan 0.000 0.450 13 R N 0.163 120.655 120.500 -0.013 0.000 2.090 13 R HA 0.039 4.379 4.340 0.000 0.000 0.228 13 R C 2.191 178.487 176.300 -0.007 0.000 1.110 13 R CA 1.053 57.143 56.100 -0.017 0.000 0.973 13 R CB -0.511 29.771 30.300 -0.029 0.000 0.869 13 R HN 0.150 nan 8.270 nan 0.000 0.440 14 A N 0.369 123.188 122.820 -0.001 0.000 1.929 14 A HA -0.081 4.239 4.320 0.000 0.000 0.216 14 A C 2.159 179.749 177.584 0.010 0.000 1.176 14 A CA 1.639 53.681 52.037 0.008 0.000 0.628 14 A CB -0.570 18.438 19.000 0.014 0.000 0.816 14 A HN 0.246 nan 8.150 nan 0.000 0.444 15 T N 0.398 114.956 114.554 0.007 0.000 2.777 15 T HA -0.004 4.346 4.350 0.000 0.000 0.266 15 T C 2.255 176.959 174.700 0.006 0.000 1.040 15 T CA 1.476 63.581 62.100 0.008 0.000 1.141 15 T CB -0.444 68.428 68.868 0.005 0.000 0.868 15 T HN 0.575 nan 8.240 nan 0.000 0.444 16 A N 1.500 124.321 122.820 0.001 0.000 1.883 16 A HA -0.164 4.157 4.320 0.000 0.000 0.217 16 A C 2.563 180.148 177.584 0.002 0.000 1.186 16 A CA 2.239 54.276 52.037 -0.001 0.000 0.624 16 A CB -1.387 17.610 19.000 -0.006 0.000 0.822 16 A HN 0.474 nan 8.150 nan 0.000 0.444 17 T N -0.117 114.438 114.554 0.002 0.000 2.652 17 T HA -0.161 4.189 4.350 0.000 0.000 0.267 17 T C 1.808 176.515 174.700 0.011 0.000 1.039 17 T CA 1.682 63.785 62.100 0.004 0.000 1.153 17 T CB -0.342 68.530 68.868 0.006 0.000 0.863 17 T HN 0.341 nan 8.240 nan 0.000 0.428 18 I N 1.731 122.312 120.570 0.018 0.000 2.493 18 I HA -0.022 4.148 4.170 0.000 0.000 0.254 18 I C 1.266 177.398 176.117 0.024 0.000 1.160 18 I CA 1.091 62.407 61.300 0.027 0.000 1.445 18 I CB -0.470 37.550 38.000 0.033 0.000 1.086 18 I HN 0.115 nan 8.210 nan 0.000 0.433 19 N N -0.867 117.843 118.700 0.016 0.000 2.383 19 N HA 0.065 4.805 4.740 0.000 0.000 0.192 19 N C 0.892 176.409 175.510 0.011 0.000 1.141 19 N CA 0.331 53.390 53.050 0.014 0.000 0.851 19 N CB 0.224 38.717 38.487 0.010 0.000 0.976 19 N HN 0.098 nan 8.380 nan 0.000 0.465 20 S N 0.100 115.806 115.700 0.010 0.000 2.650 20 S HA 0.273 4.744 4.470 0.000 0.000 0.240 20 S C 0.199 174.803 174.600 0.007 0.000 1.007 20 S CA -0.492 57.711 58.200 0.006 0.000 0.984 20 S CB 0.105 63.305 63.200 0.000 0.000 0.910 20 S HN 0.340 nan 8.310 nan 0.000 0.509 21 I N -1.379 119.201 120.570 0.016 0.000 2.785 21 I HA 0.688 4.858 4.170 0.000 0.000 0.302 21 I C -3.090 173.050 176.117 0.038 0.000 1.069 21 I CA -2.863 58.450 61.300 0.022 0.000 1.045 21 I CB 1.192 39.204 38.000 0.020 0.000 1.236 21 I HN -0.249 nan 8.210 nan 0.000 0.429 22 P HA 0.260 nan 4.420 nan 0.000 0.267 22 P C -0.407 176.932 177.300 0.064 0.000 1.200 22 P CA 0.022 63.153 63.100 0.052 0.000 0.772 22 P CB 0.435 32.170 31.700 0.058 0.000 0.855 23 I N 1.362 121.960 120.570 0.046 0.000 2.668 23 I HA 0.067 4.237 4.170 0.000 0.000 0.285 23 I C 0.887 177.030 176.117 0.044 0.000 1.168 23 I CA 0.989 62.313 61.300 0.041 0.000 1.424 23 I CB 0.008 38.022 38.000 0.023 0.000 1.377 23 I HN 0.296 nan 8.210 nan 0.000 0.560 24 S N 4.730 120.458 115.700 0.047 0.000 2.541 24 S HA 0.298 4.768 4.470 0.000 0.000 0.271 24 S C 0.334 174.917 174.600 -0.028 0.000 1.133 24 S CA -0.731 57.483 58.200 0.023 0.000 0.876 24 S CB 1.688 64.945 63.200 0.094 0.000 1.105 24 S HN 0.675 nan 8.310 nan 0.000 0.470 25 E N 1.399 121.546 120.200 -0.088 0.000 2.371 25 E HA -0.025 4.325 4.350 0.000 0.000 0.194 25 E C 0.229 176.711 176.600 -0.196 0.000 1.012 25 E CA 0.482 56.798 56.400 -0.141 0.000 0.860 25 E CB 0.149 29.750 29.700 -0.165 0.000 0.811 25 E HN 0.582 nan 8.360 nan 0.000 0.502 26 D N -0.313 119.924 120.400 -0.271 0.000 2.240 26 D HA -0.036 4.604 4.640 0.000 0.000 0.206 26 D C -0.043 176.037 176.300 -0.368 0.000 0.963 26 D CA 0.898 54.641 54.000 -0.428 0.000 0.863 26 D CB 0.301 40.580 40.800 -0.868 0.000 0.973 26 D HN 0.231 nan 8.370 nan 0.000 0.501 27 Y N 0.192 120.532 120.300 0.067 0.000 2.594 27 Y HA 0.240 4.790 4.550 0.000 0.000 0.338 27 Y C 0.634 176.561 175.900 0.045 0.000 1.019 27 Y CA -0.629 57.508 58.100 0.061 0.000 1.306 27 Y CB 1.360 39.849 38.460 0.048 0.000 1.094 27 Y HN -0.181 nan 8.280 nan 0.000 0.534 28 S N -0.537 115.262 115.700 0.164 0.000 2.687 28 S HA 0.346 4.816 4.470 0.000 0.000 0.247 28 S C -0.290 174.361 174.600 0.085 0.000 1.050 28 S CA -0.193 58.064 58.200 0.096 0.000 1.063 28 S CB 0.481 63.712 63.200 0.052 0.000 1.039 28 S HN 0.171 nan 8.310 nan 0.000 0.580 29 V N 1.661 121.635 119.914 0.100 0.000 2.760 29 V HA 0.859 4.980 4.120 0.000 0.000 0.309 29 V C -0.255 175.884 176.094 0.074 0.000 1.077 29 V CA -0.541 61.805 62.300 0.077 0.000 0.910 29 V CB 1.498 33.366 31.823 0.075 0.000 1.008 29 V HN 0.536 nan 8.190 nan 0.000 0.424 30 A N 2.763 125.616 122.820 0.055 0.000 2.337 30 A HA 0.960 5.281 4.320 0.000 0.000 0.331 30 A C -0.252 177.356 177.584 0.040 0.000 1.137 30 A CA -0.478 51.587 52.037 0.045 0.000 0.807 30 A CB 1.904 20.924 19.000 0.034 0.000 1.250 30 A HN 0.914 nan 8.150 nan 0.000 0.468 31 S N -0.754 114.968 115.700 0.038 0.000 2.595 31 S HA 0.817 5.287 4.470 0.000 0.000 0.281 31 S C -0.911 173.710 174.600 0.035 0.000 1.117 31 S CA 0.155 58.376 58.200 0.035 0.000 0.873 31 S CB 1.672 64.895 63.200 0.039 0.000 1.108 31 S HN 2.160 nan 8.310 nan 0.000 0.477 32 A N 1.520 124.358 122.820 0.030 0.000 2.486 32 A HA 0.934 5.254 4.320 0.000 0.000 0.300 32 A C -0.653 176.951 177.584 0.033 0.000 1.048 32 A CA -0.286 51.770 52.037 0.032 0.000 0.696 32 A CB 1.384 20.390 19.000 0.009 0.000 1.278 32 A HN 1.500 nan 8.150 nan 0.000 0.405 33 A N 0.896 123.751 122.820 0.058 0.000 2.413 33 A HA 0.801 5.121 4.320 0.000 0.000 0.307 33 A C -1.377 176.249 177.584 0.072 0.000 1.087 33 A CA -0.519 51.548 52.037 0.050 0.000 0.750 33 A CB 1.358 20.377 19.000 0.031 0.000 1.296 33 A HN 1.749 nan 8.150 nan 0.000 0.423 34 L N 1.162 122.408 121.223 0.038 0.000 2.307 34 L HA 0.683 5.023 4.340 0.000 0.000 0.284 34 L C 0.377 177.284 176.870 0.061 0.000 1.023 34 L CA 0.150 55.010 54.840 0.033 0.000 0.810 34 L CB 1.656 43.717 42.059 0.003 0.000 1.231 34 L HN 0.705 nan 8.230 nan 0.000 0.423 35 S N 1.434 117.205 115.700 0.118 0.000 2.646 35 S HA 0.311 4.781 4.470 0.000 0.000 0.276 35 S C 1.307 175.945 174.600 0.063 0.000 1.222 35 S CA 0.032 58.303 58.200 0.119 0.000 1.014 35 S CB 1.088 64.438 63.200 0.250 0.000 0.991 35 S HN 0.874 nan 8.310 nan 0.000 0.533 36 S N 1.687 117.418 115.700 0.051 0.000 2.419 36 S HA -0.175 4.295 4.470 0.000 0.000 0.233 36 S C 1.027 175.649 174.600 0.037 0.000 1.016 36 S CA 1.483 59.704 58.200 0.036 0.000 0.974 36 S CB -0.832 62.388 63.200 0.034 0.000 0.786 36 S HN 0.901 nan 8.310 nan 0.000 0.492 37 D N 0.432 120.864 120.400 0.054 0.000 2.363 37 D HA 0.292 4.932 4.640 0.000 0.000 0.226 37 D C 1.425 177.743 176.300 0.030 0.000 1.020 37 D CA 0.620 54.649 54.000 0.048 0.000 0.892 37 D CB -0.663 40.177 40.800 0.066 0.000 0.900 37 D HN 0.556 nan 8.370 nan 0.000 0.531 38 G N -0.190 108.623 108.800 0.021 0.000 2.217 38 G HA2 -0.327 3.633 3.960 0.000 0.000 0.246 38 G HA3 -0.327 3.633 3.960 0.000 0.000 0.246 38 G C 0.424 175.294 174.900 -0.050 0.000 0.990 38 G CA -0.068 45.026 45.100 -0.010 0.000 0.627 38 G HN 0.461 nan 8.290 nan 0.000 0.522 39 R N -0.037 120.428 120.500 -0.059 0.000 2.641 39 R HA 0.623 4.963 4.340 0.000 0.000 0.269 39 R C 0.233 176.315 176.300 -0.364 0.000 1.074 39 R CA -0.012 55.945 56.100 -0.239 0.000 1.133 39 R CB 0.658 30.790 30.300 -0.281 0.000 1.029 39 R HN 0.319 nan 8.270 nan 0.000 0.488 40 I N 2.423 122.661 120.570 -0.553 0.000 2.441 40 I HA 0.345 4.516 4.170 0.000 0.000 0.295 40 I C -0.787 174.865 176.117 -0.775 0.000 0.994 40 I CA -0.537 60.495 61.300 -0.445 0.000 1.144 40 I CB 1.202 39.069 38.000 -0.221 0.000 1.314 40 I HN 0.338 nan 8.210 nan 0.000 0.445 41 F N 2.846 122.782 119.950 -0.023 0.000 2.540 41 F HA 0.549 5.076 4.527 0.000 0.000 0.317 41 F C 0.513 176.302 175.800 -0.018 0.000 1.104 41 F CA -0.603 57.385 58.000 -0.020 0.000 0.913 41 F CB 2.278 41.264 39.000 -0.023 0.000 1.170 41 F HN 0.396 nan 8.300 nan 0.000 0.450 42 T N -0.657 113.981 114.554 0.139 0.000 2.905 42 T HA 0.997 5.347 4.350 0.000 0.000 0.283 42 T C -0.296 174.448 174.700 0.073 0.000 1.031 42 T CA -0.870 61.275 62.100 0.074 0.000 1.002 42 T CB 2.000 70.885 68.868 0.029 0.000 1.200 42 T HN 1.057 nan 8.240 nan 0.000 0.560 43 G N -0.861 107.967 108.800 0.047 0.000 2.489 43 G HA2 0.529 4.489 3.960 0.000 0.000 0.291 43 G HA3 0.529 4.489 3.960 0.000 0.000 0.291 43 G C -2.071 172.849 174.900 0.034 0.000 1.487 43 G CA -0.583 44.539 45.100 0.036 0.000 0.795 43 G HN 0.894 nan 8.290 nan 0.000 0.513 44 V N 1.578 121.510 119.914 0.030 0.000 2.823 44 V HA 0.485 4.605 4.120 0.000 0.000 0.312 44 V C 0.070 176.223 176.094 0.097 0.000 1.072 44 V CA -1.219 61.115 62.300 0.057 0.000 0.937 44 V CB 1.952 33.794 31.823 0.032 0.000 1.013 44 V HN 1.031 nan 8.190 nan 0.000 0.430 45 N N 2.925 121.707 118.700 0.137 0.000 2.381 45 N HA 0.153 4.893 4.740 0.000 0.000 0.241 45 N C -0.874 174.796 175.510 0.266 0.000 1.279 45 N CA -0.055 53.092 53.050 0.160 0.000 0.896 45 N CB 1.526 40.102 38.487 0.148 0.000 1.118 45 N HN 0.326 nan 8.380 nan 0.000 0.438 46 V N 1.816 121.862 119.914 0.219 0.000 2.340 46 V HA 0.116 4.236 4.120 0.000 0.000 0.277 46 V C -0.821 175.375 176.094 0.170 0.000 1.017 46 V CA -0.850 61.613 62.300 0.273 0.000 0.820 46 V CB -0.154 31.799 31.823 0.217 0.000 1.028 46 V HN 0.645 nan 8.190 nan 0.000 0.436 47 Y N 4.942 125.272 120.300 0.050 0.000 2.544 47 Y HA 0.366 4.916 4.550 0.000 0.000 0.330 47 Y C 0.207 176.171 175.900 0.106 0.000 1.136 47 Y CA 0.762 58.885 58.100 0.040 0.000 1.417 47 Y CB 0.116 38.565 38.460 -0.019 0.000 1.229 47 Y HN 0.689 nan 8.280 nan 0.000 0.532 48 H N 6.794 125.577 119.070 -0.478 0.000 3.112 48 H HA 0.031 4.587 4.556 0.000 0.000 0.347 48 H C -0.056 175.035 175.328 -0.394 0.000 1.188 48 H CA -0.517 55.373 56.048 -0.264 0.000 1.240 48 H CB 0.766 30.417 29.762 -0.186 0.000 1.920 48 H HN 0.705 nan 8.280 nan 0.000 0.535 49 F N 2.154 121.779 119.950 -0.542 0.000 2.333 49 F HA -0.100 4.427 4.527 0.000 0.000 0.300 49 F C 1.834 177.572 175.800 -0.105 0.000 1.083 49 F CA 1.318 59.149 58.000 -0.282 0.000 1.395 49 F CB -0.626 38.252 39.000 -0.203 0.000 1.056 49 F HN 0.381 nan 8.300 nan 0.000 0.529 50 T N -2.746 111.415 114.554 -0.655 0.000 3.160 50 T HA 0.397 4.747 4.350 0.000 0.000 0.257 50 T C 1.401 175.999 174.700 -0.170 0.000 1.147 50 T CA 0.353 62.222 62.100 -0.384 0.000 1.064 50 T CB -0.545 68.094 68.868 -0.382 0.000 0.949 50 T HN 1.083 nan 8.240 nan 0.000 0.526 51 G N 0.501 109.208 108.800 -0.155 0.000 2.309 51 G HA2 0.097 4.057 3.960 0.000 0.000 0.183 51 G HA3 0.097 4.057 3.960 0.000 0.000 0.183 51 G C 0.284 175.120 174.900 -0.107 0.000 1.063 51 G CA -0.458 44.568 45.100 -0.123 0.000 0.768 51 G HN 0.892 nan 8.290 nan 0.000 0.490 52 G N 0.742 109.477 108.800 -0.108 0.000 2.368 52 G HA2 0.431 4.391 3.960 0.000 0.000 0.233 52 G HA3 0.431 4.391 3.960 0.000 0.000 0.233 52 G C -1.107 173.764 174.900 -0.048 0.000 1.267 52 G CA 0.110 45.175 45.100 -0.058 0.000 0.873 52 G HN 0.374 nan 8.290 nan 0.000 0.539 53 P HA 0.124 nan 4.420 nan 0.000 0.271 53 P C 0.442 177.757 177.300 0.026 0.000 1.216 53 P CA -0.444 62.658 63.100 0.003 0.000 0.776 53 P CB 0.682 32.390 31.700 0.012 0.000 0.881 54 C N 2.204 121.518 119.300 0.024 0.000 2.727 54 C HA 0.167 4.627 4.460 0.000 0.000 0.401 54 C C 2.554 177.576 174.990 0.053 0.000 1.294 54 C CA 0.621 59.665 59.018 0.044 0.000 2.134 54 C CB -0.497 27.265 27.740 0.037 0.000 2.724 54 C HN 0.750 nan 8.230 nan 0.000 0.677 55 A N 1.135 123.993 122.820 0.063 0.000 1.917 55 A HA -0.190 4.130 4.320 0.000 0.000 0.219 55 A C 1.912 179.524 177.584 0.047 0.000 1.182 55 A CA 2.147 54.220 52.037 0.060 0.000 0.633 55 A CB -0.562 18.475 19.000 0.062 0.000 0.819 55 A HN 0.946 nan 8.150 nan 0.000 0.448 56 E N 0.072 120.298 120.200 0.043 0.000 2.118 56 E HA -0.146 4.204 4.350 0.000 0.000 0.195 56 E C 1.881 178.503 176.600 0.036 0.000 0.992 56 E CA 1.283 57.706 56.400 0.038 0.000 0.804 56 E CB -0.311 29.411 29.700 0.037 0.000 0.741 56 E HN 0.676 nan 8.360 nan 0.000 0.458 57 L N -0.212 121.032 121.223 0.034 0.000 2.179 57 L HA -0.085 4.255 4.340 0.000 0.000 0.208 57 L C 2.210 179.094 176.870 0.024 0.000 1.096 57 L CA 0.451 55.308 54.840 0.029 0.000 0.779 57 L CB -0.361 41.711 42.059 0.022 0.000 0.922 57 L HN 0.071 nan 8.230 nan 0.000 0.443 58 V N -0.360 119.571 119.914 0.027 0.000 2.343 58 V HA -0.242 3.878 4.120 0.000 0.000 0.247 58 V C 2.535 178.643 176.094 0.023 0.000 1.051 58 V CA 1.430 63.744 62.300 0.024 0.000 1.036 58 V CB -0.289 31.553 31.823 0.031 0.000 0.654 58 V HN 0.182 nan 8.190 nan 0.000 0.451 59 V N -0.038 119.897 119.914 0.034 0.000 2.282 59 V HA -0.301 3.819 4.120 0.000 0.000 0.249 59 V C 2.350 178.446 176.094 0.004 0.000 1.057 59 V CA 2.145 64.471 62.300 0.043 0.000 1.032 59 V CB -0.586 31.268 31.823 0.052 0.000 0.645 59 V HN 0.456 nan 8.190 nan 0.000 0.447 60 L N 0.203 121.431 121.223 0.008 0.000 2.042 60 L HA -0.127 4.213 4.340 0.000 0.000 0.210 60 L C 2.585 179.442 176.870 -0.022 0.000 1.076 60 L CA 1.917 56.765 54.840 0.013 0.000 0.749 60 L CB -1.224 40.878 42.059 0.071 0.000 0.893 60 L HN 0.509 nan 8.230 nan 0.000 0.432 61 G N -1.160 107.628 108.800 -0.021 0.000 2.448 61 G HA2 -0.153 3.807 3.960 0.000 0.000 0.218 61 G HA3 -0.153 3.807 3.960 0.000 0.000 0.218 61 G C 1.577 176.438 174.900 -0.065 0.000 1.135 61 G CA 0.916 45.995 45.100 -0.036 0.000 0.784 61 G HN 0.264 nan 8.290 nan 0.000 0.543 62 T N 1.536 116.052 114.554 -0.062 0.000 2.812 62 T HA 0.107 4.457 4.350 0.000 0.000 0.264 62 T C 2.854 177.394 174.700 -0.265 0.000 1.042 62 T CA 1.234 63.297 62.100 -0.062 0.000 1.140 62 T CB -0.277 68.618 68.868 0.045 0.000 0.870 62 T HN 0.325 nan 8.240 nan 0.000 0.445 63 A N 1.672 124.211 122.820 -0.468 0.000 1.883 63 A HA 0.107 4.427 4.320 0.000 0.000 0.217 63 A C 2.644 179.892 177.584 -0.560 0.000 1.186 63 A CA 1.916 53.339 52.037 -1.024 0.000 0.624 63 A CB -1.173 17.412 19.000 -0.691 0.000 0.822 63 A HN 0.499 nan 8.150 nan 0.000 0.444 64 A N -0.255 122.406 122.820 -0.266 0.000 1.933 64 A HA 0.167 4.487 4.320 0.000 0.000 0.218 64 A C 2.433 179.938 177.584 -0.131 0.000 1.175 64 A CA 1.975 53.923 52.037 -0.149 0.000 0.628 64 A CB -0.925 18.029 19.000 -0.076 0.000 0.814 64 A HN 1.127 nan 8.150 nan 0.000 0.444 65 A N -0.662 122.081 122.820 -0.127 0.000 2.070 65 A HA 0.277 4.597 4.320 0.000 0.000 0.220 65 A C 2.045 179.592 177.584 -0.063 0.000 1.159 65 A CA 1.624 53.616 52.037 -0.074 0.000 0.656 65 A CB -0.528 18.445 19.000 -0.046 0.000 0.800 65 A HN 1.085 nan 8.150 nan 0.000 0.453 66 A N -1.803 120.945 122.820 -0.119 0.000 2.387 66 A HA 0.564 4.884 4.320 0.000 0.000 0.234 66 A C 1.253 178.811 177.584 -0.043 0.000 1.253 66 A CA 0.912 52.925 52.037 -0.039 0.000 0.894 66 A CB -0.849 18.189 19.000 0.064 0.000 0.963 66 A HN 1.912 nan 8.150 nan 0.000 0.508 67 A N -1.446 121.326 122.820 -0.080 0.000 2.745 67 A HA -0.081 4.239 4.320 0.000 0.000 0.296 67 A C 1.621 179.180 177.584 -0.040 0.000 1.500 67 A CA 1.256 53.264 52.037 -0.049 0.000 0.766 67 A CB -2.017 16.976 19.000 -0.013 0.000 1.030 67 A HN 1.871 nan 8.150 nan 0.000 0.489 68 A N -0.783 121.962 122.820 -0.124 0.000 1.969 68 A HA 0.415 4.735 4.320 0.000 0.000 0.218 68 A C 2.628 180.216 177.584 0.006 0.000 1.169 68 A CA 2.105 54.099 52.037 -0.072 0.000 0.635 68 A CB -0.788 18.007 19.000 -0.343 0.000 0.810 68 A HN 2.950 nan 8.150 nan 0.000 0.445 69 G N 0.367 109.168 108.800 0.001 0.000 2.528 69 G HA2 -0.309 3.651 3.960 0.000 0.000 0.262 69 G HA3 -0.309 3.651 3.960 0.000 0.000 0.262 69 G C -0.006 174.959 174.900 0.108 0.000 1.200 69 G CA 0.046 45.174 45.100 0.046 0.000 0.951 69 G HN 1.373 nan 8.290 nan 0.000 0.566 70 N N 1.215 119.980 118.700 0.108 0.000 2.497 70 N HA 0.327 5.067 4.740 0.000 0.000 0.268 70 N C 0.023 175.557 175.510 0.040 0.000 1.171 70 N CA -0.029 53.115 53.050 0.157 0.000 0.948 70 N CB 0.959 39.519 38.487 0.121 0.000 1.069 70 N HN 0.666 nan 8.380 nan 0.000 0.460 71 L N 1.713 122.866 121.223 -0.117 0.000 2.325 71 L HA 0.255 4.595 4.340 0.000 0.000 0.279 71 L C 1.678 178.493 176.870 -0.092 0.000 1.054 71 L CA -0.574 54.139 54.840 -0.211 0.000 0.804 71 L CB 1.659 43.401 42.059 -0.528 0.000 1.200 71 L HN 0.771 nan 8.230 nan 0.000 0.436 72 T N -2.753 111.777 114.554 -0.041 0.000 2.990 72 T HA 0.127 4.477 4.350 0.000 0.000 0.249 72 T C 0.291 174.985 174.700 -0.010 0.000 1.039 72 T CA -0.208 61.886 62.100 -0.010 0.000 1.036 72 T CB 0.255 69.125 68.868 0.004 0.000 0.994 72 T HN 0.516 nan 8.240 nan 0.000 0.489 73 C N 0.154 119.443 119.300 -0.019 0.000 3.171 73 C HA 0.822 5.282 4.460 0.000 0.000 0.336 73 C C -1.685 173.298 174.990 -0.012 0.000 1.198 73 C CA -1.134 57.879 59.018 -0.009 0.000 1.319 73 C CB 1.068 28.807 27.740 -0.002 0.000 1.682 73 C HN 0.684 nan 8.230 nan 0.000 0.497 74 I N 3.650 124.217 120.570 -0.004 0.000 2.894 74 I HA 0.854 5.024 4.170 0.000 0.000 0.302 74 I C -1.342 174.781 176.117 0.010 0.000 1.188 74 I CA -0.424 60.877 61.300 0.002 0.000 1.014 74 I CB 2.059 40.058 38.000 -0.001 0.000 1.242 74 I HN 0.584 nan 8.210 nan 0.000 0.430 75 V N 5.552 125.475 119.914 0.014 0.000 3.087 75 V HA 0.925 5.045 4.120 0.000 0.000 0.306 75 V C -1.249 174.858 176.094 0.021 0.000 1.187 75 V CA -0.158 62.151 62.300 0.016 0.000 0.999 75 V CB 2.085 33.915 31.823 0.012 0.000 1.049 75 V HN 0.898 nan 8.190 nan 0.000 0.431 76 A N 6.033 128.867 122.820 0.024 0.000 2.355 76 A HA 0.917 5.237 4.320 0.000 0.000 0.317 76 A C -1.321 176.279 177.584 0.026 0.000 1.094 76 A CA -0.589 51.465 52.037 0.029 0.000 0.764 76 A CB 1.327 20.347 19.000 0.034 0.000 1.230 76 A HN 0.645 nan 8.150 nan 0.000 0.448 77 I N 2.288 122.875 120.570 0.028 0.000 2.447 77 I HA 0.406 4.576 4.170 0.000 0.000 0.287 77 I C 0.791 176.927 176.117 0.031 0.000 1.023 77 I CA -0.227 61.088 61.300 0.025 0.000 1.083 77 I CB 1.059 39.071 38.000 0.020 0.000 1.245 77 I HN 0.780 nan 8.210 nan 0.000 0.434 78 G N 5.161 113.978 108.800 0.029 0.000 2.476 78 G HA2 0.310 4.270 3.960 0.000 0.000 0.269 78 G HA3 0.310 4.270 3.960 0.000 0.000 0.269 78 G C 0.285 175.203 174.900 0.029 0.000 1.195 78 G CA -0.399 44.720 45.100 0.033 0.000 0.843 78 G HN 0.723 nan 8.290 nan 0.000 0.545 79 N N -0.262 118.457 118.700 0.032 0.000 2.290 79 N HA 0.035 4.775 4.740 0.000 0.000 0.269 79 N C 0.291 175.813 175.510 0.020 0.000 1.295 79 N CA -0.056 53.010 53.050 0.028 0.000 0.932 79 N CB 0.092 38.600 38.487 0.034 0.000 1.128 79 N HN 0.528 nan 8.380 nan 0.000 0.532 80 E N -2.075 118.134 120.200 0.016 0.000 2.539 80 E HA -0.270 4.080 4.350 0.000 0.000 0.253 80 E C -0.594 176.012 176.600 0.010 0.000 1.145 80 E CA 0.810 57.216 56.400 0.011 0.000 0.738 80 E CB -2.057 27.648 29.700 0.007 0.000 1.308 80 E HN 0.740 nan 8.360 nan 0.000 0.409 81 N N -0.810 117.897 118.700 0.012 0.000 2.721 81 N HA -0.242 4.498 4.740 0.000 0.000 0.249 81 N C 0.750 176.267 175.510 0.011 0.000 1.072 81 N CA 1.352 54.408 53.050 0.011 0.000 0.710 81 N CB -0.639 37.853 38.487 0.008 0.000 0.993 81 N HN 0.447 nan 8.380 nan 0.000 0.547 82 R N -0.267 120.241 120.500 0.013 0.000 2.235 82 R HA 0.124 4.464 4.340 0.000 0.000 0.213 82 R C 1.681 177.989 176.300 0.014 0.000 1.059 82 R CA 0.796 56.904 56.100 0.013 0.000 0.997 82 R CB -0.110 30.200 30.300 0.016 0.000 0.884 82 R HN 0.468 nan 8.270 nan 0.000 0.462 83 G N 1.380 110.189 108.800 0.014 0.000 2.539 83 G HA2 -0.318 3.642 3.960 0.000 0.000 0.256 83 G HA3 -0.318 3.642 3.960 0.000 0.000 0.256 83 G C -0.064 174.845 174.900 0.016 0.000 1.233 83 G CA -0.400 44.709 45.100 0.013 0.000 0.936 83 G HN 0.168 nan 8.290 nan 0.000 0.571 84 I N 1.225 121.803 120.570 0.015 0.000 2.556 84 I HA 0.346 4.516 4.170 0.000 0.000 0.284 84 I C 0.529 176.657 176.117 0.019 0.000 1.114 84 I CA 0.167 61.477 61.300 0.016 0.000 1.418 84 I CB 0.410 38.418 38.000 0.014 0.000 1.394 84 I HN 0.334 nan 8.210 nan 0.000 0.552 85 L N 6.280 127.517 121.223 0.022 0.000 2.333 85 L HA 0.353 4.693 4.340 0.000 0.000 0.280 85 L C 0.259 177.144 176.870 0.025 0.000 1.004 85 L CA -0.673 54.182 54.840 0.025 0.000 0.820 85 L CB 1.854 43.930 42.059 0.030 0.000 1.247 85 L HN 0.641 nan 8.230 nan 0.000 0.416 86 S N 3.114 118.828 115.700 0.024 0.000 2.562 86 S HA 0.370 4.840 4.470 0.000 0.000 0.281 86 S C -2.179 172.437 174.600 0.027 0.000 1.333 86 S CA -1.109 57.105 58.200 0.024 0.000 1.052 86 S CB 0.276 63.489 63.200 0.022 0.000 0.884 86 S HN 0.416 nan 8.310 nan 0.000 0.506 87 P HA 0.139 nan 4.420 nan 0.000 0.266 87 P C 0.738 178.056 177.300 0.030 0.000 1.195 87 P CA -0.566 62.553 63.100 0.030 0.000 0.768 87 P CB -0.110 31.609 31.700 0.031 0.000 0.838 88 C N 1.040 120.359 119.300 0.031 0.000 2.705 88 C HA 0.430 4.890 4.460 0.000 0.000 0.348 88 C C 2.375 177.381 174.990 0.027 0.000 1.386 88 C CA 0.392 59.427 59.018 0.029 0.000 2.361 88 C CB -0.704 27.054 27.740 0.029 0.000 2.486 88 C HN 0.749 nan 8.230 nan 0.000 0.728 89 G N 0.171 108.986 108.800 0.024 0.000 2.440 89 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 89 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 89 G C 1.781 176.695 174.900 0.023 0.000 1.154 89 G CA 1.016 46.130 45.100 0.024 0.000 0.767 89 G HN 0.968 nan 8.290 nan 0.000 0.552 90 R N -0.543 119.967 120.500 0.017 0.000 2.081 90 R HA -0.075 4.265 4.340 0.000 0.000 0.235 90 R C 2.615 178.929 176.300 0.023 0.000 1.131 90 R CA 1.675 57.783 56.100 0.014 0.000 0.960 90 R CB -0.638 29.665 30.300 0.004 0.000 0.856 90 R HN 0.370 nan 8.270 nan 0.000 0.436 91 C N 0.266 119.582 119.300 0.026 0.000 2.429 91 C HA -0.018 4.442 4.460 0.000 0.000 0.277 91 C C 2.590 177.603 174.990 0.039 0.000 1.262 91 C CA 0.721 59.758 59.018 0.033 0.000 1.733 91 C CB -0.967 26.793 27.740 0.033 0.000 2.010 91 C HN 0.539 nan 8.230 nan 0.000 0.483 92 R N 0.364 120.886 120.500 0.037 0.000 2.091 92 R HA -0.212 4.128 4.340 0.000 0.000 0.238 92 R C 2.254 178.582 176.300 0.047 0.000 1.136 92 R CA 1.793 57.917 56.100 0.041 0.000 0.959 92 R CB -0.401 29.921 30.300 0.038 0.000 0.856 92 R HN 0.496 nan 8.270 nan 0.000 0.437 93 Q N 0.525 120.353 119.800 0.047 0.000 2.046 93 Q HA -0.098 4.242 4.340 0.000 0.000 0.200 93 Q C 1.992 178.024 176.000 0.053 0.000 0.975 93 Q CA 1.560 57.398 55.803 0.059 0.000 0.836 93 Q CB 0.002 28.776 28.738 0.060 0.000 0.896 93 Q HN 0.144 nan 8.270 nan 0.000 0.428 94 V N 0.411 120.352 119.914 0.044 0.000 2.358 94 V HA -0.244 3.876 4.120 0.000 0.000 0.246 94 V C 2.281 178.404 176.094 0.049 0.000 1.047 94 V CA 1.612 63.935 62.300 0.038 0.000 1.035 94 V CB -0.620 31.223 31.823 0.034 0.000 0.658 94 V HN 0.351 nan 8.190 nan 0.000 0.452 95 L N -0.691 120.572 121.223 0.067 0.000 2.017 95 L HA -0.198 4.142 4.340 0.000 0.000 0.208 95 L C 2.480 179.400 176.870 0.082 0.000 1.073 95 L CA 1.425 56.325 54.840 0.099 0.000 0.745 95 L CB -0.645 41.462 42.059 0.081 0.000 0.894 95 L HN 0.341 nan 8.230 nan 0.000 0.432 96 L N -0.132 121.123 121.223 0.055 0.000 2.046 96 L HA -0.226 4.114 4.340 0.000 0.000 0.208 96 L C 1.945 178.822 176.870 0.012 0.000 1.077 96 L CA 1.935 56.798 54.840 0.038 0.000 0.747 96 L CB -0.677 41.404 42.059 0.037 0.000 0.896 96 L HN 0.202 nan 8.230 nan 0.000 0.432 97 D N -0.828 119.576 120.400 0.007 0.000 2.183 97 D HA -0.082 4.558 4.640 0.000 0.000 0.203 97 D C 2.212 178.466 176.300 -0.077 0.000 0.969 97 D CA 1.370 55.355 54.000 -0.024 0.000 0.842 97 D CB 0.071 40.871 40.800 -0.000 0.000 0.957 97 D HN 0.387 nan 8.370 nan 0.000 0.484 98 L N -0.824 120.335 121.223 -0.107 0.000 2.515 98 L HA 0.099 4.439 4.340 0.000 0.000 0.223 98 L C 0.332 176.869 176.870 -0.554 0.000 1.079 98 L CA 0.465 55.130 54.840 -0.292 0.000 0.857 98 L CB 0.456 42.346 42.059 -0.283 0.000 1.050 98 L HN 0.044 nan 8.230 nan 0.000 0.476 99 H N -0.300 118.764 119.070 -0.010 0.000 2.514 99 H HA 0.194 4.750 4.556 0.000 0.000 0.226 99 H C -1.872 173.453 175.328 -0.004 0.000 1.421 99 H CA -1.275 54.769 56.048 -0.008 0.000 1.394 99 H CB 0.760 30.520 29.762 -0.003 0.000 1.701 99 H HN -0.016 nan 8.280 nan 0.000 0.515 100 P HA -0.095 nan 4.420 nan 0.000 0.221 100 P C 1.573 178.897 177.300 0.040 0.000 1.145 100 P CA 1.012 64.131 63.100 0.032 0.000 0.795 100 P CB 0.079 31.777 31.700 -0.002 0.000 0.775 101 G N -0.728 108.104 108.800 0.053 0.000 2.985 101 G HA2 0.042 4.002 3.960 0.000 0.000 0.209 101 G HA3 0.042 4.002 3.960 0.000 0.000 0.209 101 G C 0.622 175.548 174.900 0.043 0.000 1.165 101 G CA -0.270 44.855 45.100 0.041 0.000 0.776 101 G HN 0.279 nan 8.290 nan 0.000 0.541 102 I N 0.530 121.135 120.570 0.059 0.000 2.779 102 I HA 0.253 4.423 4.170 0.000 0.000 0.285 102 I C -0.032 176.101 176.117 0.027 0.000 1.134 102 I CA -0.279 61.044 61.300 0.038 0.000 1.398 102 I CB 0.838 38.863 38.000 0.042 0.000 1.404 102 I HN -0.079 nan 8.210 nan 0.000 0.587 103 K N 5.197 125.606 120.400 0.016 0.000 2.156 103 K HA 0.715 5.035 4.320 0.000 0.000 0.250 103 K C -1.064 175.543 176.600 0.013 0.000 0.955 103 K CA -0.825 55.470 56.287 0.014 0.000 0.855 103 K CB 1.852 34.359 32.500 0.011 0.000 1.101 103 K HN 0.623 nan 8.250 nan 0.000 0.434 104 A N 2.566 125.395 122.820 0.015 0.000 2.342 104 A HA 0.521 4.841 4.320 0.000 0.000 0.323 104 A C -0.472 177.120 177.584 0.013 0.000 1.125 104 A CA -0.800 51.247 52.037 0.015 0.000 0.785 104 A CB 0.392 19.404 19.000 0.020 0.000 1.221 104 A HN 0.700 nan 8.150 nan 0.000 0.463 105 I N 2.830 123.407 120.570 0.012 0.000 2.416 105 I HA 0.379 4.549 4.170 0.000 0.000 0.288 105 I C 0.204 176.329 176.117 0.013 0.000 1.051 105 I CA -0.067 61.240 61.300 0.011 0.000 1.375 105 I CB 1.008 39.013 38.000 0.009 0.000 1.407 105 I HN 0.565 nan 8.210 nan 0.000 0.516 106 V N 3.239 123.161 119.914 0.013 0.000 3.158 106 V HA 0.565 4.685 4.120 0.000 0.000 0.311 106 V C -0.560 175.541 176.094 0.012 0.000 1.181 106 V CA -1.214 61.094 62.300 0.014 0.000 1.054 106 V CB 1.929 33.761 31.823 0.015 0.000 1.085 106 V HN 0.535 nan 8.190 nan 0.000 0.446 107 K N 1.859 122.266 120.400 0.012 0.000 2.205 107 K HA 0.377 4.697 4.320 0.000 0.000 0.279 107 K C -0.621 175.985 176.600 0.010 0.000 1.027 107 K CA -0.387 55.906 56.287 0.010 0.000 0.932 107 K CB 1.031 33.538 32.500 0.010 0.000 1.032 107 K HN 1.008 nan 8.250 nan 0.000 0.466 108 D N 0.622 121.028 120.400 0.009 0.000 2.447 108 D HA 0.027 4.667 4.640 0.000 0.000 0.265 108 D C 0.622 176.927 176.300 0.008 0.000 1.250 108 D CA -0.401 53.604 54.000 0.008 0.000 1.046 108 D CB 0.319 41.123 40.800 0.007 0.000 1.095 108 D HN 0.218 nan 8.370 nan 0.000 0.555 109 S N -0.940 114.764 115.700 0.007 0.000 2.402 109 S HA -0.148 4.322 4.470 0.000 0.000 0.233 109 S C 0.763 175.367 174.600 0.006 0.000 1.030 109 S CA 1.384 59.588 58.200 0.007 0.000 1.003 109 S CB -0.345 62.859 63.200 0.006 0.000 0.813 109 S HN 0.510 nan 8.310 nan 0.000 0.477 110 D N 0.083 120.486 120.400 0.006 0.000 2.325 110 D HA 0.273 4.913 4.640 0.000 0.000 0.225 110 D C 1.309 177.612 176.300 0.006 0.000 1.096 110 D CA 0.522 54.525 54.000 0.005 0.000 0.844 110 D CB 0.059 40.862 40.800 0.005 0.000 0.925 110 D HN 0.453 nan 8.370 nan 0.000 0.513 111 G N 1.162 109.966 108.800 0.006 0.000 2.153 111 G HA2 -0.259 3.701 3.960 0.000 0.000 0.252 111 G HA3 -0.259 3.701 3.960 0.000 0.000 0.252 111 G C 0.244 175.148 174.900 0.007 0.000 0.994 111 G CA -0.053 45.051 45.100 0.007 0.000 0.698 111 G HN 0.179 nan 8.290 nan 0.000 0.521 112 Q N -0.028 119.776 119.800 0.006 0.000 2.245 112 Q HA 0.481 4.821 4.340 0.000 0.000 0.256 112 Q C -2.444 173.560 176.000 0.006 0.000 0.942 112 Q CA -2.287 53.520 55.803 0.006 0.000 0.896 112 Q CB 1.413 30.154 28.738 0.005 0.000 1.272 112 Q HN 0.180 nan 8.270 nan 0.000 0.442 113 P HA 0.077 nan 4.420 nan 0.000 0.268 113 P C -0.519 176.785 177.300 0.006 0.000 1.204 113 P CA 0.248 63.352 63.100 0.006 0.000 0.768 113 P CB 0.642 32.346 31.700 0.005 0.000 0.842 114 T N 1.611 116.170 114.554 0.007 0.000 2.956 114 T HA 0.655 5.005 4.350 0.000 0.000 0.312 114 T C -1.438 173.267 174.700 0.008 0.000 1.151 114 T CA -0.596 61.508 62.100 0.007 0.000 1.024 114 T CB 0.665 69.537 68.868 0.007 0.000 1.140 114 T HN 0.259 nan 8.240 nan 0.000 0.473 115 A N 3.652 126.477 122.820 0.007 0.000 2.260 115 A HA 0.741 5.061 4.320 0.000 0.000 0.308 115 A C -0.568 177.021 177.584 0.009 0.000 1.254 115 A CA -0.433 51.609 52.037 0.008 0.000 0.874 115 A CB 0.552 19.556 19.000 0.007 0.000 1.153 115 A HN 0.738 nan 8.150 nan 0.000 0.527 116 V N 2.352 122.273 119.914 0.011 0.000 2.540 116 V HA 0.589 4.709 4.120 0.000 0.000 0.302 116 V C 1.014 177.117 176.094 0.015 0.000 1.035 116 V CA -0.392 61.916 62.300 0.013 0.000 0.873 116 V CB 1.748 33.579 31.823 0.014 0.000 0.992 116 V HN 1.159 nan 8.190 nan 0.000 0.428 117 G N 2.316 111.124 108.800 0.014 0.000 2.353 117 G HA2 0.236 4.196 3.960 0.000 0.000 0.239 117 G HA3 0.236 4.196 3.960 0.000 0.000 0.239 117 G C 0.851 175.763 174.900 0.020 0.000 1.295 117 G CA -0.104 45.007 45.100 0.017 0.000 0.884 117 G HN 0.764 nan 8.290 nan 0.000 0.537 118 I N 1.758 122.343 120.570 0.025 0.000 2.248 118 I HA -0.195 3.975 4.170 0.000 0.000 0.248 118 I C 2.725 178.858 176.117 0.027 0.000 1.107 118 I CA 1.443 62.761 61.300 0.029 0.000 1.373 118 I CB -0.045 37.978 38.000 0.038 0.000 1.055 118 I HN 0.622 nan 8.210 nan 0.000 0.418 119 R N 0.133 120.647 120.500 0.023 0.000 2.120 119 R HA -0.126 4.214 4.340 0.000 0.000 0.234 119 R C 1.934 178.246 176.300 0.021 0.000 1.123 119 R CA 1.185 57.297 56.100 0.021 0.000 0.975 119 R CB -0.368 29.941 30.300 0.014 0.000 0.866 119 R HN 0.424 nan 8.270 nan 0.000 0.446 120 E N 0.723 120.934 120.200 0.019 0.000 2.265 120 E HA -0.139 4.211 4.350 0.000 0.000 0.196 120 E C 1.788 178.401 176.600 0.020 0.000 0.996 120 E CA 0.891 57.301 56.400 0.018 0.000 0.832 120 E CB 0.038 29.748 29.700 0.016 0.000 0.756 120 E HN 0.412 nan 8.360 nan 0.000 0.491 121 L N -0.226 121.011 121.223 0.023 0.000 2.558 121 L HA 0.124 4.464 4.340 0.000 0.000 0.225 121 L C 1.010 177.898 176.870 0.029 0.000 1.128 121 L CA 0.174 55.029 54.840 0.025 0.000 0.868 121 L CB 0.313 42.387 42.059 0.026 0.000 1.006 121 L HN -0.066 nan 8.230 nan 0.000 0.454 122 L N 1.906 123.148 121.223 0.031 0.000 2.502 122 L HA 0.338 4.678 4.340 0.000 0.000 0.249 122 L C -2.231 174.662 176.870 0.037 0.000 1.446 122 L CA -1.362 53.501 54.840 0.038 0.000 0.887 122 L CB 1.333 43.420 42.059 0.047 0.000 1.126 122 L HN -0.089 nan 8.230 nan 0.000 0.509 123 P HA 0.141 nan 4.420 nan 0.000 0.274 123 P C 0.188 177.510 177.300 0.037 0.000 1.246 123 P CA 0.084 63.202 63.100 0.030 0.000 0.795 123 P CB 0.967 32.682 31.700 0.025 0.000 1.006 124 S N -1.322 114.397 115.700 0.033 0.000 3.550 124 S HA -0.139 4.331 4.470 0.000 0.000 0.372 124 S C 0.981 175.615 174.600 0.057 0.000 0.966 124 S CA 0.706 58.930 58.200 0.040 0.000 1.229 124 S CB -2.086 61.138 63.200 0.040 0.000 0.917 124 S HN 1.031 nan 8.310 nan 0.000 0.496 125 G N 0.338 109.170 108.800 0.053 0.000 2.484 125 G HA2 0.268 4.228 3.960 0.000 0.000 0.235 125 G HA3 0.268 4.228 3.960 0.000 0.000 0.235 125 G C -0.242 174.725 174.900 0.112 0.000 1.282 125 G CA -0.420 44.728 45.100 0.079 0.000 0.857 125 G HN 0.588 nan 8.290 nan 0.000 0.571 126 Y N 2.879 123.209 120.300 0.050 0.000 2.677 126 Y HA 0.351 4.901 4.550 0.000 0.000 0.335 126 Y C 0.280 176.235 175.900 0.092 0.000 1.162 126 Y CA -0.152 57.996 58.100 0.080 0.000 1.483 126 Y CB 0.093 38.603 38.460 0.083 0.000 1.209 126 Y HN 0.571 nan 8.280 nan 0.000 0.528 127 V N 5.496 125.174 119.914 -0.393 0.000 3.120 127 V HA 0.708 4.828 4.120 0.000 0.000 0.303 127 V C -1.237 174.758 176.094 -0.165 0.000 1.238 127 V CA -1.076 60.989 62.300 -0.392 0.000 1.008 127 V CB 1.759 33.468 31.823 -0.190 0.000 1.064 127 V HN 1.062 nan 8.190 nan 0.000 0.434 128 W N 0.000 121.108 121.300 -0.320 0.000 2.388 128 W HA 0.000 4.660 4.660 0.000 0.000 0.303 128 W CA 0.000 57.239 57.345 -0.176 0.000 1.226 128 W CB 0.000 29.374 29.460 -0.143 0.000 1.126 128 W HN 0.000 nan 8.180 nan 0.000 0.535