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_A DATA FIRST_RESID 3 DATA SEQUENCE LSQEESTLIE RATATINSIP ISEDYSVASA ALSSDGRIFT GVNVYHFTGG DATA SEQUENCE PCAELVVLGT AAAAAAGNLT CIVAIGNENR GILSPCGRCR QVLLDLHPGI DATA SEQUENCE KAIVKDSDGQ PTAVGIRELL PS 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 0.001 0.000 0.961 4 S N 0.034 115.734 115.700 0.000 0.000 2.589 4 S HA 0.072 4.542 4.470 -0.000 0.000 0.265 4 S C 0.747 175.346 174.600 -0.003 0.000 1.342 4 S CA 0.200 58.400 58.200 -0.001 0.000 1.005 4 S CB 1.469 64.668 63.200 -0.001 0.000 0.909 4 S HN 0.846 nan 8.310 nan 0.000 0.555 5 Q N 0.676 120.474 119.800 -0.004 0.000 2.061 5 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 5 Q C 1.864 177.859 176.000 -0.008 0.000 0.984 5 Q CA 2.080 57.879 55.803 -0.006 0.000 0.846 5 Q CB -0.312 28.422 28.738 -0.007 0.000 0.902 5 Q HN 0.920 nan 8.270 nan 0.000 0.421 6 E N 0.094 120.289 120.200 -0.009 0.000 2.077 6 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 6 E C 1.959 178.553 176.600 -0.010 0.000 0.989 6 E CA 1.350 57.743 56.400 -0.012 0.000 0.800 6 E CB 0.033 29.726 29.700 -0.010 0.000 0.746 6 E HN 0.467 nan 8.360 nan 0.000 0.452 7 E N 0.248 120.444 120.200 -0.006 0.000 2.077 7 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 7 E C 2.214 178.812 176.600 -0.004 0.000 0.989 7 E CA 1.041 57.439 56.400 -0.004 0.000 0.800 7 E CB 0.013 29.713 29.700 -0.001 0.000 0.746 7 E HN 0.019 nan 8.360 nan 0.000 0.452 8 S N 0.246 115.943 115.700 -0.004 0.000 2.383 8 S HA -0.153 4.317 4.470 -0.000 0.000 0.229 8 S C 2.074 176.670 174.600 -0.007 0.000 1.030 8 S CA 1.469 59.666 58.200 -0.004 0.000 1.002 8 S CB -0.329 62.868 63.200 -0.004 0.000 0.829 8 S HN 0.308 nan 8.310 nan 0.000 0.467 9 T N 2.845 117.392 114.554 -0.011 0.000 2.788 9 T HA 0.028 4.378 4.350 -0.000 0.000 0.268 9 T C 1.708 176.399 174.700 -0.016 0.000 1.044 9 T CA 0.850 62.940 62.100 -0.016 0.000 1.139 9 T CB -0.394 68.460 68.868 -0.023 0.000 0.867 9 T HN 0.276 nan 8.240 nan 0.000 0.454 10 L N 0.283 121.498 121.223 -0.013 0.000 2.042 10 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 10 L C 2.448 179.316 176.870 -0.004 0.000 1.076 10 L CA 1.362 56.197 54.840 -0.009 0.000 0.749 10 L CB -0.639 41.418 42.059 -0.003 0.000 0.893 10 L HN 0.283 nan 8.230 nan 0.000 0.432 11 I N -0.237 120.332 120.570 -0.002 0.000 2.163 11 I HA -0.298 3.872 4.170 -0.000 0.000 0.243 11 I C 2.495 178.612 176.117 -0.000 0.000 1.085 11 I CA 1.430 62.731 61.300 0.001 0.000 1.347 11 I CB -0.349 37.652 38.000 0.002 0.000 1.044 11 I HN 0.294 nan 8.210 nan 0.000 0.408 12 E N 0.419 120.616 120.200 -0.004 0.000 2.058 12 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 12 E C 2.380 178.976 176.600 -0.007 0.000 0.997 12 E CA 0.953 57.349 56.400 -0.006 0.000 0.801 12 E CB -0.104 29.591 29.700 -0.009 0.000 0.746 12 E HN 0.357 nan 8.360 nan 0.000 0.450 13 R N 0.389 120.882 120.500 -0.011 0.000 2.066 13 R HA -0.040 4.300 4.340 -0.000 0.000 0.232 13 R C 2.275 178.572 176.300 -0.005 0.000 1.131 13 R CA 1.251 57.343 56.100 -0.014 0.000 0.955 13 R CB -0.761 29.524 30.300 -0.025 0.000 0.851 13 R HN 0.173 nan 8.270 nan 0.000 0.432 14 A N 0.378 123.199 122.820 0.001 0.000 1.930 14 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 14 A C 2.261 179.852 177.584 0.011 0.000 1.175 14 A CA 1.874 53.917 52.037 0.010 0.000 0.627 14 A CB -0.720 18.289 19.000 0.015 0.000 0.815 14 A HN 0.299 nan 8.150 nan 0.000 0.443 15 T N 0.419 114.978 114.554 0.008 0.000 2.708 15 T HA -0.059 4.291 4.350 -0.000 0.000 0.266 15 T C 2.246 176.950 174.700 0.007 0.000 1.037 15 T CA 1.688 63.794 62.100 0.009 0.000 1.146 15 T CB -0.484 68.387 68.868 0.006 0.000 0.865 15 T HN 0.596 nan 8.240 nan 0.000 0.435 16 A N 1.246 124.067 122.820 0.003 0.000 1.908 16 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 16 A C 2.556 180.142 177.584 0.003 0.000 1.181 16 A CA 2.160 54.198 52.037 0.001 0.000 0.627 16 A CB -1.287 17.710 19.000 -0.005 0.000 0.818 16 A HN 0.483 nan 8.150 nan 0.000 0.445 17 T N -0.073 114.483 114.554 0.004 0.000 2.674 17 T HA -0.148 4.202 4.350 -0.000 0.000 0.265 17 T C 1.843 176.551 174.700 0.013 0.000 1.039 17 T CA 1.650 63.754 62.100 0.006 0.000 1.150 17 T CB -0.336 68.536 68.868 0.008 0.000 0.864 17 T HN 0.358 nan 8.240 nan 0.000 0.427 18 I N 1.841 122.423 120.570 0.020 0.000 2.315 18 I HA -0.070 4.100 4.170 -0.000 0.000 0.248 18 I C 1.819 177.951 176.117 0.025 0.000 1.117 18 I CA 1.224 62.542 61.300 0.029 0.000 1.404 18 I CB -0.590 37.431 38.000 0.035 0.000 1.071 18 I HN 0.244 nan 8.210 nan 0.000 0.419 19 N N -0.467 118.243 118.700 0.018 0.000 2.364 19 N HA -0.157 4.583 4.740 -0.000 0.000 0.183 19 N C 1.735 177.253 175.510 0.013 0.000 1.022 19 N CA 1.113 54.172 53.050 0.015 0.000 0.883 19 N CB -0.087 38.406 38.487 0.010 0.000 0.965 19 N HN 0.466 nan 8.380 nan 0.000 0.438 20 S N 0.597 116.304 115.700 0.011 0.000 2.496 20 S HA 0.041 4.511 4.470 -0.000 0.000 0.224 20 S C 0.824 175.429 174.600 0.009 0.000 0.996 20 S CA -0.317 57.887 58.200 0.007 0.000 0.927 20 S CB -0.383 62.818 63.200 0.001 0.000 0.774 20 S HN 0.324 nan 8.310 nan 0.000 0.524 21 I N -0.816 119.764 120.570 0.016 0.000 2.676 21 I HA 0.644 4.814 4.170 -0.000 0.000 0.309 21 I C -2.916 173.223 176.117 0.036 0.000 0.990 21 I CA -2.961 58.352 61.300 0.021 0.000 1.168 21 I CB 0.400 38.411 38.000 0.020 0.000 1.343 21 I HN -0.218 nan 8.210 nan 0.000 0.482 22 P HA 0.169 nan 4.420 nan 0.000 0.264 22 P C -0.419 176.920 177.300 0.064 0.000 1.183 22 P CA 0.162 63.292 63.100 0.050 0.000 0.763 22 P CB 0.297 32.032 31.700 0.058 0.000 0.807 23 I N 1.742 122.339 120.570 0.045 0.000 2.741 23 I HA 0.033 4.203 4.170 -0.000 0.000 0.288 23 I C 0.946 177.090 176.117 0.044 0.000 1.192 23 I CA 1.127 62.451 61.300 0.041 0.000 1.426 23 I CB -0.005 38.008 38.000 0.022 0.000 1.367 23 I HN 0.298 nan 8.210 nan 0.000 0.563 24 S N 4.817 120.545 115.700 0.047 0.000 2.541 24 S HA 0.295 4.765 4.470 -0.000 0.000 0.271 24 S C 0.439 175.020 174.600 -0.031 0.000 1.133 24 S CA -0.733 57.481 58.200 0.025 0.000 0.876 24 S CB 1.675 64.938 63.200 0.104 0.000 1.105 24 S HN 0.630 nan 8.310 nan 0.000 0.470 25 E N 1.622 121.766 120.200 -0.092 0.000 2.371 25 E HA -0.019 4.331 4.350 -0.000 0.000 0.194 25 E C 0.181 176.654 176.600 -0.211 0.000 1.012 25 E CA 0.643 56.953 56.400 -0.151 0.000 0.860 25 E CB 0.151 29.746 29.700 -0.175 0.000 0.811 25 E HN 0.606 nan 8.360 nan 0.000 0.502 26 D N -0.541 119.695 120.400 -0.273 0.000 2.277 26 D HA -0.020 4.620 4.640 -0.000 0.000 0.209 26 D C 0.034 176.099 176.300 -0.392 0.000 0.970 26 D CA 0.682 54.424 54.000 -0.431 0.000 0.874 26 D CB 0.292 40.582 40.800 -0.850 0.000 0.982 26 D HN 0.224 nan 8.370 nan 0.000 0.504 27 Y N 0.355 120.694 120.300 0.065 0.000 2.646 27 Y HA 0.250 4.800 4.550 -0.000 0.000 0.334 27 Y C 0.690 176.616 175.900 0.043 0.000 1.004 27 Y CA -0.614 57.522 58.100 0.060 0.000 1.301 27 Y CB 1.338 39.826 38.460 0.047 0.000 1.093 27 Y HN -0.182 nan 8.280 nan 0.000 0.530 28 S N -0.556 115.238 115.700 0.158 0.000 2.687 28 S HA 0.340 4.810 4.470 -0.000 0.000 0.247 28 S C -0.271 174.378 174.600 0.082 0.000 1.050 28 S CA -0.194 58.062 58.200 0.092 0.000 1.063 28 S CB 0.442 63.670 63.200 0.046 0.000 1.039 28 S HN 0.174 nan 8.310 nan 0.000 0.580 29 V N 1.679 121.651 119.914 0.097 0.000 2.709 29 V HA 0.865 4.985 4.120 -0.000 0.000 0.308 29 V C -0.218 175.920 176.094 0.074 0.000 1.062 29 V CA -0.539 61.806 62.300 0.075 0.000 0.901 29 V CB 1.494 33.361 31.823 0.073 0.000 1.003 29 V HN 0.537 nan 8.190 nan 0.000 0.425 30 A N 2.720 125.573 122.820 0.055 0.000 2.330 30 A HA 0.955 5.275 4.320 -0.000 0.000 0.329 30 A C -0.257 177.352 177.584 0.040 0.000 1.135 30 A CA -0.492 51.572 52.037 0.046 0.000 0.817 30 A CB 1.907 20.928 19.000 0.035 0.000 1.269 30 A HN 0.893 nan 8.150 nan 0.000 0.469 31 S N -0.788 114.935 115.700 0.039 0.000 2.569 31 S HA 0.805 5.275 4.470 -0.000 0.000 0.280 31 S C -0.861 173.761 174.600 0.037 0.000 1.111 31 S CA 0.144 58.366 58.200 0.036 0.000 0.887 31 S CB 1.636 64.859 63.200 0.038 0.000 1.095 31 S HN 2.103 nan 8.310 nan 0.000 0.476 32 A N 1.682 124.521 122.820 0.032 0.000 2.422 32 A HA 0.927 5.247 4.320 -0.000 0.000 0.302 32 A C -0.629 176.977 177.584 0.037 0.000 1.041 32 A CA -0.345 51.713 52.037 0.035 0.000 0.708 32 A CB 1.406 20.414 19.000 0.013 0.000 1.257 32 A HN 1.456 nan 8.150 nan 0.000 0.414 33 A N 1.129 123.989 122.820 0.067 0.000 2.401 33 A HA 0.773 5.093 4.320 -0.000 0.000 0.310 33 A C -1.297 176.339 177.584 0.088 0.000 1.075 33 A CA -0.504 51.569 52.037 0.060 0.000 0.746 33 A CB 1.308 20.331 19.000 0.039 0.000 1.277 33 A HN 1.666 nan 8.150 nan 0.000 0.425 34 L N 1.993 123.244 121.223 0.047 0.000 2.295 34 L HA 0.658 4.998 4.340 -0.000 0.000 0.285 34 L C 0.559 177.471 176.870 0.069 0.000 1.035 34 L CA 0.227 55.092 54.840 0.043 0.000 0.806 34 L CB 1.575 43.639 42.059 0.009 0.000 1.214 34 L HN 0.830 nan 8.230 nan 0.000 0.426 35 S N 2.156 117.933 115.700 0.127 0.000 2.672 35 S HA 0.356 4.826 4.470 -0.000 0.000 0.276 35 S C 1.043 175.684 174.600 0.068 0.000 1.207 35 S CA -0.156 58.119 58.200 0.124 0.000 1.002 35 S CB 1.383 64.740 63.200 0.262 0.000 0.998 35 S HN 0.669 nan 8.310 nan 0.000 0.542 36 S N 1.092 116.825 115.700 0.055 0.000 2.402 36 S HA -0.157 4.313 4.470 -0.000 0.000 0.233 36 S C 1.242 175.864 174.600 0.037 0.000 1.030 36 S CA 1.832 60.056 58.200 0.040 0.000 1.003 36 S CB -0.755 62.469 63.200 0.039 0.000 0.813 36 S HN 0.977 nan 8.310 nan 0.000 0.477 37 D N -0.396 120.034 120.400 0.050 0.000 2.349 37 D HA 0.274 4.913 4.640 -0.000 0.000 0.224 37 D C 1.198 177.511 176.300 0.022 0.000 1.029 37 D CA 0.718 54.741 54.000 0.039 0.000 0.879 37 D CB -0.425 40.406 40.800 0.052 0.000 0.906 37 D HN 0.355 nan 8.370 nan 0.000 0.528 38 G N -0.133 108.677 108.800 0.018 0.000 2.175 38 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.244 38 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.244 38 G C 0.346 175.215 174.900 -0.052 0.000 0.982 38 G CA -0.190 44.903 45.100 -0.012 0.000 0.641 38 G HN 0.419 nan 8.290 nan 0.000 0.527 39 R N -0.182 120.282 120.500 -0.060 0.000 2.641 39 R HA 0.620 4.960 4.340 -0.000 0.000 0.269 39 R C 0.280 176.366 176.300 -0.357 0.000 1.074 39 R CA 0.048 56.007 56.100 -0.236 0.000 1.133 39 R CB 0.587 30.722 30.300 -0.275 0.000 1.029 39 R HN 0.319 nan 8.270 nan 0.000 0.488 40 I N 2.537 122.782 120.570 -0.541 0.000 2.474 40 I HA 0.350 4.520 4.170 -0.000 0.000 0.294 40 I C -0.831 174.841 176.117 -0.742 0.000 1.005 40 I CA -0.563 60.480 61.300 -0.429 0.000 1.113 40 I CB 1.287 39.164 38.000 -0.205 0.000 1.289 40 I HN 0.343 nan 8.210 nan 0.000 0.436 41 F N 2.723 122.659 119.950 -0.023 0.000 2.520 41 F HA 0.582 5.109 4.527 0.000 0.000 0.322 41 F C 0.458 176.247 175.800 -0.018 0.000 1.103 41 F CA -0.614 57.374 58.000 -0.020 0.000 0.926 41 F CB 2.277 41.263 39.000 -0.022 0.000 1.154 41 F HN 0.381 nan 8.300 nan 0.000 0.453 42 T N -0.728 113.909 114.554 0.139 0.000 2.910 42 T HA 0.992 5.342 4.350 -0.000 0.000 0.287 42 T C -0.347 174.397 174.700 0.074 0.000 1.050 42 T CA -0.932 61.214 62.100 0.076 0.000 1.011 42 T CB 2.034 70.920 68.868 0.031 0.000 1.195 42 T HN 1.035 nan 8.240 nan 0.000 0.540 43 G N -0.556 108.273 108.800 0.049 0.000 2.547 43 G HA2 0.589 4.549 3.960 -0.000 0.000 0.291 43 G HA3 0.589 4.549 3.960 -0.000 0.000 0.291 43 G C -1.104 173.817 174.900 0.036 0.000 1.471 43 G CA -0.206 44.916 45.100 0.037 0.000 0.798 43 G HN 1.591 nan 8.290 nan 0.000 0.504 44 V N -1.249 118.685 119.914 0.034 0.000 3.113 44 V HA 0.804 4.924 4.120 -0.000 0.000 0.316 44 V C 0.122 176.276 176.094 0.099 0.000 1.125 44 V CA -1.123 61.216 62.300 0.065 0.000 1.026 44 V CB 1.854 33.716 31.823 0.065 0.000 1.080 44 V HN 1.102 nan 8.190 nan 0.000 0.444 45 N N 0.828 119.612 118.700 0.141 0.000 2.399 45 N HA 0.291 5.031 4.740 -0.000 0.000 0.250 45 N C -0.811 174.858 175.510 0.265 0.000 1.272 45 N CA -0.234 52.913 53.050 0.161 0.000 0.928 45 N CB 1.714 40.288 38.487 0.145 0.000 1.158 45 N HN 0.643 nan 8.380 nan 0.000 0.463 46 V N 1.782 121.824 119.914 0.213 0.000 2.357 46 V HA 0.131 4.251 4.120 -0.000 0.000 0.281 46 V C -0.888 175.300 176.094 0.157 0.000 1.015 46 V CA -0.845 61.610 62.300 0.259 0.000 0.827 46 V CB -0.089 31.860 31.823 0.209 0.000 1.018 46 V HN 0.649 nan 8.190 nan 0.000 0.432 47 Y N 4.959 125.277 120.300 0.030 0.000 2.442 47 Y HA 0.389 4.939 4.550 -0.000 0.000 0.330 47 Y C 0.197 176.156 175.900 0.099 0.000 1.129 47 Y CA 0.689 58.806 58.100 0.028 0.000 1.365 47 Y CB 0.172 38.614 38.460 -0.031 0.000 1.233 47 Y HN 0.693 nan 8.280 nan 0.000 0.529 48 H N 6.766 125.543 119.070 -0.488 0.000 3.112 48 H HA 0.036 4.592 4.556 -0.000 0.000 0.347 48 H C -0.059 175.023 175.328 -0.410 0.000 1.188 48 H CA -0.534 55.348 56.048 -0.276 0.000 1.240 48 H CB 0.816 30.457 29.762 -0.203 0.000 1.920 48 H HN 0.716 nan 8.280 nan 0.000 0.535 49 F N 2.132 121.740 119.950 -0.570 0.000 2.333 49 F HA -0.099 4.427 4.527 -0.000 0.000 0.300 49 F C 1.838 177.559 175.800 -0.131 0.000 1.083 49 F CA 1.293 59.109 58.000 -0.307 0.000 1.395 49 F CB -0.627 38.239 39.000 -0.224 0.000 1.056 49 F HN 0.381 nan 8.300 nan 0.000 0.529 50 T N -2.673 111.470 114.554 -0.686 0.000 3.160 50 T HA 0.401 4.751 4.350 -0.000 0.000 0.257 50 T C 1.377 175.978 174.700 -0.164 0.000 1.147 50 T CA 0.328 62.206 62.100 -0.371 0.000 1.064 50 T CB -0.592 68.059 68.868 -0.362 0.000 0.949 50 T HN 1.091 nan 8.240 nan 0.000 0.526 51 G N 0.466 109.171 108.800 -0.157 0.000 2.288 51 G HA2 0.083 4.043 3.960 -0.000 0.000 0.205 51 G HA3 0.083 4.043 3.960 -0.000 0.000 0.205 51 G C 0.286 175.120 174.900 -0.111 0.000 1.071 51 G CA -0.461 44.564 45.100 -0.126 0.000 0.788 51 G HN 0.908 nan 8.290 nan 0.000 0.491 52 G N 0.706 109.437 108.800 -0.114 0.000 2.391 52 G HA2 0.446 4.406 3.960 -0.000 0.000 0.234 52 G HA3 0.446 4.406 3.960 -0.000 0.000 0.234 52 G C -1.088 173.780 174.900 -0.054 0.000 1.284 52 G CA 0.052 45.113 45.100 -0.066 0.000 0.873 52 G HN 0.375 nan 8.290 nan 0.000 0.549 53 P HA 0.108 nan 4.420 nan 0.000 0.268 53 P C 0.441 177.754 177.300 0.021 0.000 1.205 53 P CA -0.409 62.690 63.100 -0.003 0.000 0.771 53 P CB 0.658 32.363 31.700 0.007 0.000 0.858 54 C N 2.258 121.570 119.300 0.019 0.000 2.745 54 C HA 0.182 4.642 4.460 -0.000 0.000 0.387 54 C C 2.553 177.573 174.990 0.049 0.000 1.312 54 C CA 0.613 59.654 59.018 0.040 0.000 2.204 54 C CB -0.411 27.349 27.740 0.032 0.000 2.686 54 C HN 0.749 nan 8.230 nan 0.000 0.705 55 A N 1.024 123.880 122.820 0.061 0.000 1.917 55 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 55 A C 1.907 179.518 177.584 0.044 0.000 1.182 55 A CA 2.120 54.192 52.037 0.058 0.000 0.633 55 A CB -0.556 18.480 19.000 0.061 0.000 0.819 55 A HN 0.943 nan 8.150 nan 0.000 0.448 56 E N 0.104 120.327 120.200 0.039 0.000 2.118 56 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 56 E C 1.888 178.506 176.600 0.030 0.000 0.992 56 E CA 1.275 57.694 56.400 0.032 0.000 0.804 56 E CB -0.324 29.395 29.700 0.030 0.000 0.741 56 E HN 0.678 nan 8.360 nan 0.000 0.458 57 L N -0.196 121.043 121.223 0.028 0.000 2.156 57 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 57 L C 2.220 179.100 176.870 0.017 0.000 1.095 57 L CA 0.460 55.313 54.840 0.022 0.000 0.770 57 L CB -0.413 41.654 42.059 0.014 0.000 0.914 57 L HN 0.066 nan 8.230 nan 0.000 0.439 58 V N -0.333 119.595 119.914 0.023 0.000 2.343 58 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 58 V C 2.525 178.630 176.094 0.018 0.000 1.051 58 V CA 1.491 63.803 62.300 0.020 0.000 1.036 58 V CB -0.294 31.547 31.823 0.030 0.000 0.654 58 V HN 0.186 nan 8.190 nan 0.000 0.451 59 V N -0.098 119.832 119.914 0.028 0.000 2.287 59 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 59 V C 2.344 178.431 176.094 -0.011 0.000 1.053 59 V CA 2.071 64.391 62.300 0.033 0.000 1.027 59 V CB -0.557 31.294 31.823 0.047 0.000 0.646 59 V HN 0.453 nan 8.190 nan 0.000 0.447 60 L N 0.241 121.462 121.223 -0.004 0.000 2.042 60 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 60 L C 2.598 179.448 176.870 -0.033 0.000 1.076 60 L CA 1.951 56.791 54.840 -0.001 0.000 0.749 60 L CB -1.270 40.825 42.059 0.061 0.000 0.893 60 L HN 0.506 nan 8.230 nan 0.000 0.432 61 G N -1.123 107.660 108.800 -0.028 0.000 2.421 61 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.217 61 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.217 61 G C 1.587 176.446 174.900 -0.067 0.000 1.143 61 G CA 0.973 46.049 45.100 -0.040 0.000 0.784 61 G HN 0.264 nan 8.290 nan 0.000 0.541 62 T N 1.557 116.071 114.554 -0.066 0.000 2.770 62 T HA 0.092 4.442 4.350 -0.000 0.000 0.263 62 T C 2.859 177.412 174.700 -0.245 0.000 1.039 62 T CA 1.293 63.356 62.100 -0.062 0.000 1.142 62 T CB -0.316 68.572 68.868 0.034 0.000 0.868 62 T HN 0.332 nan 8.240 nan 0.000 0.435 63 A N 1.682 124.223 122.820 -0.466 0.000 1.883 63 A HA 0.069 4.389 4.320 -0.000 0.000 0.217 63 A C 2.647 179.905 177.584 -0.544 0.000 1.186 63 A CA 1.995 53.421 52.037 -1.018 0.000 0.624 63 A CB -1.204 17.339 19.000 -0.761 0.000 0.822 63 A HN 0.505 nan 8.150 nan 0.000 0.444 64 A N -0.304 122.359 122.820 -0.260 0.000 1.933 64 A HA 0.153 4.473 4.320 -0.000 0.000 0.218 64 A C 2.438 179.949 177.584 -0.122 0.000 1.175 64 A CA 2.042 53.994 52.037 -0.142 0.000 0.628 64 A CB -0.922 18.033 19.000 -0.074 0.000 0.814 64 A HN 1.137 nan 8.150 nan 0.000 0.444 65 A N -0.672 122.076 122.820 -0.119 0.000 2.067 65 A HA 0.297 4.617 4.320 -0.000 0.000 0.219 65 A C 2.051 179.605 177.584 -0.051 0.000 1.158 65 A CA 1.581 53.579 52.037 -0.066 0.000 0.661 65 A CB -0.529 18.447 19.000 -0.041 0.000 0.801 65 A HN 1.085 nan 8.150 nan 0.000 0.452 66 A N -1.687 121.076 122.820 -0.095 0.000 2.379 66 A HA 0.561 4.881 4.320 -0.000 0.000 0.236 66 A C 1.246 178.816 177.584 -0.024 0.000 1.272 66 A CA 0.889 52.918 52.037 -0.014 0.000 0.886 66 A CB -0.928 18.144 19.000 0.119 0.000 0.962 66 A HN 1.904 nan 8.150 nan 0.000 0.504 67 A N -1.474 121.308 122.820 -0.063 0.000 2.640 67 A HA -0.084 4.236 4.320 -0.000 0.000 0.300 67 A C 1.593 179.158 177.584 -0.031 0.000 1.499 67 A CA 1.242 53.256 52.037 -0.039 0.000 0.759 67 A CB -1.980 17.016 19.000 -0.005 0.000 1.048 67 A HN 1.867 nan 8.150 nan 0.000 0.450 68 A N -0.785 121.967 122.820 -0.114 0.000 2.067 68 A HA 0.428 4.748 4.320 -0.000 0.000 0.219 68 A C 2.600 180.189 177.584 0.008 0.000 1.158 68 A CA 1.970 53.967 52.037 -0.067 0.000 0.661 68 A CB -0.783 17.990 19.000 -0.378 0.000 0.801 68 A HN 2.939 nan 8.150 nan 0.000 0.452 69 G N -0.221 108.582 108.800 0.004 0.000 2.539 69 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.256 69 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.256 69 G C -0.333 174.634 174.900 0.112 0.000 1.233 69 G CA -0.088 45.042 45.100 0.050 0.000 0.936 69 G HN 0.600 nan 8.290 nan 0.000 0.571 70 N N 0.884 119.653 118.700 0.115 0.000 2.483 70 N HA 0.364 5.104 4.740 -0.000 0.000 0.264 70 N C 0.331 175.862 175.510 0.036 0.000 1.197 70 N CA 0.234 53.383 53.050 0.165 0.000 0.927 70 N CB 0.568 39.126 38.487 0.118 0.000 1.065 70 N HN 0.538 nan 8.380 nan 0.000 0.461 71 L N 1.073 122.209 121.223 -0.144 0.000 2.325 71 L HA 0.310 4.650 4.340 -0.000 0.000 0.279 71 L C 1.733 178.544 176.870 -0.097 0.000 1.054 71 L CA -0.432 54.273 54.840 -0.225 0.000 0.804 71 L CB 1.411 43.156 42.059 -0.523 0.000 1.200 71 L HN 0.651 nan 8.230 nan 0.000 0.436 72 T N -2.726 111.804 114.554 -0.041 0.000 3.023 72 T HA 0.114 4.464 4.350 -0.000 0.000 0.249 72 T C 0.333 175.028 174.700 -0.009 0.000 1.050 72 T CA -0.179 61.916 62.100 -0.009 0.000 1.088 72 T CB 0.262 69.133 68.868 0.006 0.000 0.946 72 T HN 0.516 nan 8.240 nan 0.000 0.480 73 C N 0.090 119.380 119.300 -0.017 0.000 3.171 73 C HA 0.826 5.286 4.460 -0.000 0.000 0.336 73 C C -1.731 173.253 174.990 -0.010 0.000 1.198 73 C CA -1.135 57.878 59.018 -0.008 0.000 1.319 73 C CB 1.088 28.828 27.740 -0.001 0.000 1.682 73 C HN 0.687 nan 8.230 nan 0.000 0.497 74 I N 3.648 124.216 120.570 -0.003 0.000 2.913 74 I HA 0.839 5.009 4.170 -0.000 0.000 0.302 74 I C -1.369 174.754 176.117 0.009 0.000 1.246 74 I CA -0.386 60.916 61.300 0.002 0.000 1.010 74 I CB 2.046 40.044 38.000 -0.003 0.000 1.259 74 I HN 0.599 nan 8.210 nan 0.000 0.434 75 V N 5.571 125.493 119.914 0.013 0.000 3.147 75 V HA 0.943 5.063 4.120 -0.000 0.000 0.306 75 V C -1.335 174.771 176.094 0.020 0.000 1.209 75 V CA -0.114 62.195 62.300 0.015 0.000 1.023 75 V CB 2.129 33.959 31.823 0.012 0.000 1.059 75 V HN 0.920 nan 8.190 nan 0.000 0.435 76 A N 5.537 128.370 122.820 0.022 0.000 2.386 76 A HA 0.927 5.247 4.320 -0.000 0.000 0.311 76 A C -1.408 176.191 177.584 0.025 0.000 1.068 76 A CA -0.598 51.455 52.037 0.027 0.000 0.743 76 A CB 1.459 20.478 19.000 0.032 0.000 1.258 76 A HN 0.655 nan 8.150 nan 0.000 0.429 77 I N 2.036 122.622 120.570 0.027 0.000 2.466 77 I HA 0.417 4.587 4.170 -0.000 0.000 0.289 77 I C 0.776 176.911 176.117 0.030 0.000 1.026 77 I CA -0.236 61.079 61.300 0.025 0.000 1.078 77 I CB 1.136 39.148 38.000 0.020 0.000 1.249 77 I HN 0.795 nan 8.210 nan 0.000 0.429 78 G N 4.978 113.795 108.800 0.028 0.000 2.476 78 G HA2 0.293 4.253 3.960 -0.000 0.000 0.269 78 G HA3 0.293 4.253 3.960 -0.000 0.000 0.269 78 G C 0.244 175.160 174.900 0.028 0.000 1.195 78 G CA -0.410 44.709 45.100 0.031 0.000 0.843 78 G HN 0.738 nan 8.290 nan 0.000 0.545 79 N N -0.369 118.350 118.700 0.031 0.000 2.288 79 N HA 0.004 4.744 4.740 -0.000 0.000 0.237 79 N C 0.240 175.762 175.510 0.019 0.000 1.311 79 N CA 0.141 53.208 53.050 0.027 0.000 0.909 79 N CB 0.017 38.524 38.487 0.033 0.000 1.167 79 N HN 0.759 nan 8.380 nan 0.000 0.476 80 E N -1.184 119.025 120.200 0.016 0.000 2.269 80 E HA -0.287 4.063 4.350 -0.000 0.000 0.223 80 E C -0.750 175.856 176.600 0.010 0.000 1.244 80 E CA 0.531 56.938 56.400 0.011 0.000 0.713 80 E CB -1.729 27.976 29.700 0.008 0.000 1.178 80 E HN 0.663 nan 8.360 nan 0.000 0.370 81 N N -1.285 117.421 118.700 0.011 0.000 2.725 81 N HA -0.239 4.501 4.740 -0.000 0.000 0.249 81 N C 0.595 176.111 175.510 0.010 0.000 1.103 81 N CA 1.499 54.555 53.050 0.010 0.000 0.707 81 N CB -0.808 37.683 38.487 0.007 0.000 1.043 81 N HN 0.501 nan 8.380 nan 0.000 0.553 82 R N 0.502 121.009 120.500 0.012 0.000 2.236 82 R HA 0.097 4.437 4.340 -0.000 0.000 0.208 82 R C 1.648 177.956 176.300 0.013 0.000 1.036 82 R CA 0.844 56.951 56.100 0.012 0.000 1.001 82 R CB -0.052 30.257 30.300 0.015 0.000 0.896 82 R HN 0.468 nan 8.270 nan 0.000 0.464 83 G N 1.403 110.211 108.800 0.013 0.000 2.598 83 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.244 83 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.244 83 G C -0.067 174.841 174.900 0.015 0.000 1.302 83 G CA -0.480 44.627 45.100 0.012 0.000 0.903 83 G HN 0.187 nan 8.290 nan 0.000 0.575 84 I N 0.893 121.471 120.570 0.013 0.000 2.668 84 I HA 0.214 4.384 4.170 -0.000 0.000 0.285 84 I C 0.719 176.846 176.117 0.017 0.000 1.168 84 I CA 0.466 61.774 61.300 0.015 0.000 1.424 84 I CB 0.066 38.073 38.000 0.012 0.000 1.377 84 I HN 0.349 nan 8.210 nan 0.000 0.560 85 L N 6.141 127.376 121.223 0.020 0.000 2.341 85 L HA 0.394 4.734 4.340 -0.000 0.000 0.278 85 L C 0.187 177.070 176.870 0.022 0.000 1.005 85 L CA -0.570 54.283 54.840 0.022 0.000 0.818 85 L CB 1.727 43.802 42.059 0.027 0.000 1.259 85 L HN 0.534 nan 8.230 nan 0.000 0.418 86 S N 3.130 118.842 115.700 0.020 0.000 2.579 86 S HA 0.211 4.681 4.470 -0.000 0.000 0.275 86 S C -2.139 172.474 174.600 0.023 0.000 1.345 86 S CA -0.755 57.457 58.200 0.020 0.000 1.031 86 S CB 0.227 63.437 63.200 0.017 0.000 0.892 86 S HN 0.434 nan 8.310 nan 0.000 0.529 87 P HA 0.145 nan 4.420 nan 0.000 0.271 87 P C 0.322 177.636 177.300 0.023 0.000 1.216 87 P CA -0.515 62.599 63.100 0.024 0.000 0.776 87 P CB -0.053 31.661 31.700 0.023 0.000 0.881 88 C N 0.958 120.273 119.300 0.024 0.000 2.633 88 C HA 0.445 4.905 4.460 -0.000 0.000 0.345 88 C C 2.384 177.385 174.990 0.018 0.000 1.384 88 C CA 0.424 59.456 59.018 0.022 0.000 2.418 88 C CB -0.734 27.020 27.740 0.024 0.000 2.425 88 C HN 0.745 nan 8.230 nan 0.000 0.705 89 G N 0.099 108.908 108.800 0.016 0.000 2.440 89 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 89 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 89 G C 1.781 176.687 174.900 0.011 0.000 1.154 89 G CA 0.972 46.080 45.100 0.013 0.000 0.767 89 G HN 0.980 nan 8.290 nan 0.000 0.552 90 R N -0.438 120.067 120.500 0.009 0.000 2.073 90 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 90 R C 2.573 178.878 176.300 0.009 0.000 1.134 90 R CA 1.812 57.915 56.100 0.005 0.000 0.952 90 R CB -0.701 29.599 30.300 -0.000 0.000 0.850 90 R HN 0.367 nan 8.270 nan 0.000 0.433 91 C N 0.266 119.575 119.300 0.014 0.000 2.429 91 C HA 0.007 4.467 4.460 -0.000 0.000 0.277 91 C C 2.645 177.649 174.990 0.023 0.000 1.262 91 C CA 0.682 59.712 59.018 0.020 0.000 1.733 91 C CB -0.964 26.790 27.740 0.023 0.000 2.010 91 C HN 0.542 nan 8.230 nan 0.000 0.483 92 R N 0.349 120.861 120.500 0.020 0.000 2.091 92 R HA -0.197 4.143 4.340 -0.000 0.000 0.238 92 R C 2.267 178.578 176.300 0.019 0.000 1.136 92 R CA 1.681 57.793 56.100 0.021 0.000 0.959 92 R CB -0.403 29.907 30.300 0.017 0.000 0.856 92 R HN 0.466 nan 8.270 nan 0.000 0.437 93 Q N 0.597 120.405 119.800 0.013 0.000 2.050 93 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 93 Q C 1.990 177.995 176.000 0.008 0.000 0.980 93 Q CA 1.645 57.453 55.803 0.008 0.000 0.840 93 Q CB -0.085 28.655 28.738 0.004 0.000 0.898 93 Q HN 0.151 nan 8.270 nan 0.000 0.424 94 V N 0.394 120.314 119.914 0.011 0.000 2.343 94 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 94 V C 2.309 178.419 176.094 0.027 0.000 1.051 94 V CA 1.708 64.014 62.300 0.011 0.000 1.036 94 V CB -0.648 31.184 31.823 0.014 0.000 0.654 94 V HN 0.349 nan 8.190 nan 0.000 0.451 95 L N -0.714 120.537 121.223 0.048 0.000 2.017 95 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 95 L C 2.483 179.393 176.870 0.067 0.000 1.073 95 L CA 1.412 56.302 54.840 0.084 0.000 0.745 95 L CB -0.651 41.450 42.059 0.070 0.000 0.894 95 L HN 0.342 nan 8.230 nan 0.000 0.432 96 L N -0.131 121.113 121.223 0.036 0.000 2.042 96 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 96 L C 1.995 178.867 176.870 0.004 0.000 1.076 96 L CA 1.958 56.812 54.840 0.023 0.000 0.749 96 L CB -0.644 41.423 42.059 0.014 0.000 0.893 96 L HN 0.205 nan 8.230 nan 0.000 0.432 97 D N -0.777 119.618 120.400 -0.009 0.000 2.149 97 D HA -0.084 4.556 4.640 -0.000 0.000 0.201 97 D C 2.217 178.473 176.300 -0.073 0.000 0.972 97 D CA 1.481 55.462 54.000 -0.032 0.000 0.835 97 D CB 0.053 40.835 40.800 -0.029 0.000 0.966 97 D HN 0.395 nan 8.370 nan 0.000 0.476 98 L N -0.778 120.383 121.223 -0.104 0.000 2.515 98 L HA 0.091 4.431 4.340 -0.000 0.000 0.223 98 L C 0.377 176.933 176.870 -0.522 0.000 1.079 98 L CA 0.484 55.158 54.840 -0.276 0.000 0.857 98 L CB 0.411 42.306 42.059 -0.274 0.000 1.050 98 L HN 0.033 nan 8.230 nan 0.000 0.476 99 H N -0.194 118.871 119.070 -0.010 0.000 2.514 99 H HA 0.195 4.751 4.556 0.000 0.000 0.226 99 H C -1.857 173.470 175.328 -0.002 0.000 1.421 99 H CA -1.280 54.764 56.048 -0.006 0.000 1.394 99 H CB 0.795 30.554 29.762 -0.005 0.000 1.701 99 H HN -0.019 nan 8.280 nan 0.000 0.515 100 P HA -0.091 nan 4.420 nan 0.000 0.221 100 P C 1.571 178.900 177.300 0.048 0.000 1.145 100 P CA 0.974 64.098 63.100 0.041 0.000 0.795 100 P CB 0.079 31.788 31.700 0.015 0.000 0.775 101 G N -0.696 108.141 108.800 0.063 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 0.616 175.544 174.900 0.047 0.000 1.165 101 G CA -0.254 44.876 45.100 0.049 0.000 0.776 101 G HN 0.282 nan 8.290 nan 0.000 0.541 102 I N 0.452 121.058 120.570 0.061 0.000 2.720 102 I HA 0.302 4.472 4.170 -0.000 0.000 0.287 102 I C -0.145 175.988 176.117 0.026 0.000 1.090 102 I CA -0.436 60.886 61.300 0.037 0.000 1.384 102 I CB 0.945 38.968 38.000 0.038 0.000 1.420 102 I HN -0.077 nan 8.210 nan 0.000 0.575 103 K N 5.198 125.606 120.400 0.014 0.000 2.208 103 K HA 0.724 5.044 4.320 -0.000 0.000 0.247 103 K C -1.097 175.509 176.600 0.010 0.000 0.953 103 K CA -0.802 55.492 56.287 0.013 0.000 0.837 103 K CB 1.903 34.409 32.500 0.010 0.000 1.131 103 K HN 0.616 nan 8.250 nan 0.000 0.431 104 A N 2.488 125.315 122.820 0.012 0.000 2.350 104 A HA 0.541 4.861 4.320 -0.000 0.000 0.324 104 A C -0.508 177.082 177.584 0.011 0.000 1.118 104 A CA -0.810 51.234 52.037 0.012 0.000 0.783 104 A CB 0.409 19.419 19.000 0.015 0.000 1.236 104 A HN 0.704 nan 8.150 nan 0.000 0.457 105 I N 2.754 123.331 120.570 0.010 0.000 2.352 105 I HA 0.384 4.554 4.170 -0.000 0.000 0.290 105 I C 0.140 176.263 176.117 0.011 0.000 1.036 105 I CA -0.139 61.167 61.300 0.010 0.000 1.336 105 I CB 1.012 39.017 38.000 0.008 0.000 1.407 105 I HN 0.554 nan 8.210 nan 0.000 0.497 106 V N 3.053 122.974 119.914 0.010 0.000 3.141 106 V HA 0.558 4.678 4.120 -0.000 0.000 0.312 106 V C -0.536 175.564 176.094 0.009 0.000 1.157 106 V CA -1.246 61.061 62.300 0.011 0.000 1.041 106 V CB 1.900 33.730 31.823 0.011 0.000 1.071 106 V HN 0.546 nan 8.190 nan 0.000 0.441 107 K N 2.119 122.525 120.400 0.010 0.000 2.258 107 K HA 0.356 4.676 4.320 -0.000 0.000 0.284 107 K C -0.487 176.118 176.600 0.008 0.000 1.051 107 K CA -0.393 55.899 56.287 0.008 0.000 0.923 107 K CB 0.764 33.269 32.500 0.008 0.000 1.046 107 K HN 0.994 nan 8.250 nan 0.000 0.474 108 D N 0.964 121.368 120.400 0.007 0.000 2.380 108 D HA -0.084 4.556 4.640 -0.000 0.000 0.254 108 D C 0.910 177.214 176.300 0.006 0.000 1.288 108 D CA -0.362 53.642 54.000 0.006 0.000 1.008 108 D CB 0.384 41.187 40.800 0.006 0.000 1.099 108 D HN 0.370 nan 8.370 nan 0.000 0.537 109 S N -1.560 114.143 115.700 0.006 0.000 2.507 109 S HA -0.141 4.329 4.470 -0.000 0.000 0.235 109 S C 0.665 175.268 174.600 0.005 0.000 0.988 109 S CA 0.708 58.911 58.200 0.005 0.000 0.944 109 S CB -0.288 62.915 63.200 0.005 0.000 0.762 109 S HN 0.498 nan 8.310 nan 0.000 0.526 110 D N 0.753 121.156 120.400 0.004 0.000 2.363 110 D HA 0.271 4.911 4.640 -0.000 0.000 0.214 110 D C 1.323 177.625 176.300 0.004 0.000 1.093 110 D CA 0.620 54.623 54.000 0.004 0.000 0.837 110 D CB 0.437 41.239 40.800 0.004 0.000 0.948 110 D HN 0.580 nan 8.370 nan 0.000 0.507 111 G N 1.290 110.093 108.800 0.005 0.000 2.159 111 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.256 111 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.256 111 G C 0.298 175.201 174.900 0.005 0.000 0.977 111 G CA -0.154 44.949 45.100 0.005 0.000 0.652 111 G HN 0.157 nan 8.290 nan 0.000 0.531 112 Q N 0.331 120.134 119.800 0.005 0.000 2.230 112 Q HA 0.475 4.815 4.340 -0.000 0.000 0.253 112 Q C -2.458 173.545 176.000 0.005 0.000 0.919 112 Q CA -2.204 53.602 55.803 0.004 0.000 0.908 112 Q CB 1.314 30.054 28.738 0.004 0.000 1.245 112 Q HN 0.192 nan 8.270 nan 0.000 0.437 113 P HA 0.066 nan 4.420 nan 0.000 0.268 113 P C -0.527 176.776 177.300 0.005 0.000 1.204 113 P CA 0.244 63.347 63.100 0.005 0.000 0.768 113 P CB 0.652 32.355 31.700 0.005 0.000 0.842 114 T N 1.676 116.234 114.554 0.006 0.000 2.952 114 T HA 0.651 5.001 4.350 -0.000 0.000 0.305 114 T C -1.314 173.390 174.700 0.007 0.000 1.064 114 T CA -0.637 61.467 62.100 0.006 0.000 1.008 114 T CB 0.598 69.470 68.868 0.006 0.000 1.078 114 T HN 0.251 nan 8.240 nan 0.000 0.459 115 A N 4.013 126.837 122.820 0.006 0.000 2.269 115 A HA 0.693 5.013 4.320 -0.000 0.000 0.302 115 A C -0.389 177.200 177.584 0.008 0.000 1.266 115 A CA -0.409 51.632 52.037 0.007 0.000 0.894 115 A CB 0.267 19.271 19.000 0.006 0.000 1.147 115 A HN 0.743 nan 8.150 nan 0.000 0.537 116 V N 2.593 122.513 119.914 0.009 0.000 2.495 116 V HA 0.573 4.693 4.120 -0.000 0.000 0.298 116 V C 1.099 177.200 176.094 0.012 0.000 1.031 116 V CA -0.402 61.904 62.300 0.010 0.000 0.871 116 V CB 1.606 33.435 31.823 0.010 0.000 0.988 116 V HN 1.120 nan 8.190 nan 0.000 0.432 117 G N 2.425 111.233 108.800 0.012 0.000 2.353 117 G HA2 0.186 4.146 3.960 -0.000 0.000 0.239 117 G HA3 0.186 4.146 3.960 -0.000 0.000 0.239 117 G C 0.844 175.754 174.900 0.016 0.000 1.295 117 G CA -0.078 45.031 45.100 0.015 0.000 0.884 117 G HN 0.763 nan 8.290 nan 0.000 0.537 118 I N 1.886 122.468 120.570 0.021 0.000 2.264 118 I HA -0.168 4.002 4.170 -0.000 0.000 0.248 118 I C 2.726 178.854 176.117 0.018 0.000 1.111 118 I CA 1.378 62.692 61.300 0.022 0.000 1.382 118 I CB -0.085 37.934 38.000 0.031 0.000 1.060 118 I HN 0.631 nan 8.210 nan 0.000 0.418 119 R N 0.119 120.629 120.500 0.016 0.000 2.120 119 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 119 R C 2.069 178.375 176.300 0.011 0.000 1.123 119 R CA 1.641 57.749 56.100 0.013 0.000 0.975 119 R CB -0.271 30.035 30.300 0.011 0.000 0.866 119 R HN 0.523 nan 8.270 nan 0.000 0.446 120 E N 0.269 120.475 120.200 0.011 0.000 2.204 120 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 120 E C 1.598 178.204 176.600 0.010 0.000 0.989 120 E CA 0.703 57.109 56.400 0.010 0.000 0.824 120 E CB 0.081 29.787 29.700 0.010 0.000 0.756 120 E HN 0.331 nan 8.360 nan 0.000 0.477 121 L N 0.317 121.547 121.223 0.012 0.000 2.554 121 L HA 0.043 4.383 4.340 -0.000 0.000 0.226 121 L C 0.806 177.683 176.870 0.012 0.000 1.137 121 L CA 0.329 55.176 54.840 0.012 0.000 0.863 121 L CB 0.253 42.321 42.059 0.014 0.000 0.985 121 L HN 0.064 nan 8.230 nan 0.000 0.451 122 L N 1.646 122.876 121.223 0.011 0.000 2.637 122 L HA 0.332 4.672 4.340 -0.000 0.000 0.241 122 L C -2.224 174.651 176.870 0.008 0.000 1.398 122 L CA -1.422 53.423 54.840 0.009 0.000 0.895 122 L CB 0.842 42.906 42.059 0.010 0.000 1.183 122 L HN -0.098 nan 8.230 nan 0.000 0.497 123 P HA 0.197 nan 4.420 nan 0.000 0.276 123 P C 0.039 177.343 177.300 0.006 0.000 1.261 123 P CA -0.224 62.880 63.100 0.007 0.000 0.800 123 P CB 1.168 32.872 31.700 0.007 0.000 1.066 124 S N 0.000 115.703 115.700 0.005 0.000 2.498 124 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 124 S CA 0.000 58.203 58.200 0.004 0.000 1.107 124 S CB 0.000 63.202 63.200 0.004 0.000 0.593 124 S HN 0.000 nan 8.310 nan 0.000 0.517