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 2byc_1_A DATA FIRST_RESID 0 DATA SEQUENCE FMDELVSLTY RSRVRLADPV ADIVQIMRAS RVRNLRLGIT GILLYNGVHF DATA SEQUENCE VQTIEGPRSA CDELFRLISA DPRHQEILAF DLEPITARRF PDWSMRIVSR DATA SEQUENCE KELRALAPDL ERLDLSGPED VAELHRTIAA SLSRGDA 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 0 F HA 0.000 nan 4.527 nan 0.000 0.279 0 F C 0.000 175.807 175.800 0.011 0.000 0.967 0 F CA 0.000 58.005 58.000 0.008 0.000 1.383 0 F CB 0.000 39.005 39.000 0.008 0.000 1.145 1 M N 0.739 120.308 119.600 -0.051 0.000 2.492 1 M HA -0.044 4.438 4.480 0.002 0.000 0.262 1 M C 0.327 176.554 176.300 -0.122 0.000 1.090 1 M CA 1.384 56.601 55.300 -0.138 0.000 1.110 1 M CB -0.103 32.492 32.600 -0.007 0.000 1.407 1 M HN 0.142 nan 8.290 nan 0.000 0.470 2 D N -0.501 119.855 120.400 -0.074 0.000 2.388 2 D HA 0.009 4.651 4.640 0.002 0.000 0.208 2 D C 0.718 176.984 176.300 -0.057 0.000 1.035 2 D CA 0.232 54.203 54.000 -0.048 0.000 0.875 2 D CB 0.024 40.816 40.800 -0.013 0.000 0.984 2 D HN 0.185 nan 8.370 nan 0.000 0.508 3 E N 1.256 121.413 120.200 -0.072 0.000 2.467 3 E HA -0.067 4.285 4.350 0.002 0.000 0.264 3 E C -0.308 176.254 176.600 -0.063 0.000 1.020 3 E CA -0.224 56.144 56.400 -0.053 0.000 0.945 3 E CB 0.664 30.336 29.700 -0.046 0.000 0.942 3 E HN -0.014 nan 8.360 nan 0.000 0.449 4 L N 5.196 126.397 121.223 -0.037 0.000 2.367 4 L HA 0.149 4.490 4.340 0.002 0.000 0.275 4 L C -0.348 176.502 176.870 -0.032 0.000 1.129 4 L CA -0.110 54.711 54.840 -0.031 0.000 0.839 4 L CB 0.888 42.935 42.059 -0.019 0.000 1.133 4 L HN 0.300 nan 8.230 nan 0.000 0.453 5 V N 1.189 121.084 119.914 -0.032 0.000 3.046 5 V HA 0.809 4.931 4.120 0.002 0.000 0.316 5 V C -0.297 175.796 176.094 -0.001 0.000 1.104 5 V CA -0.661 61.625 62.300 -0.023 0.000 1.006 5 V CB 1.936 33.732 31.823 -0.045 0.000 1.058 5 V HN 0.733 nan 8.190 nan 0.000 0.440 6 S N 2.351 118.060 115.700 0.016 0.000 2.519 6 S HA 0.726 5.197 4.470 0.002 0.000 0.309 6 S C -0.747 173.885 174.600 0.054 0.000 1.100 6 S CA -0.416 57.811 58.200 0.045 0.000 1.059 6 S CB 1.244 64.479 63.200 0.057 0.000 1.008 6 S HN 0.912 nan 8.310 nan 0.000 0.478 7 L N 3.141 124.390 121.223 0.044 0.000 2.329 7 L HA 0.726 5.068 4.340 0.002 0.000 0.279 7 L C -0.854 176.058 176.870 0.069 0.000 1.014 7 L CA -0.021 54.829 54.840 0.016 0.000 0.814 7 L CB 1.837 43.836 42.059 -0.100 0.000 1.257 7 L HN 0.556 nan 8.230 nan 0.000 0.424 8 T N 3.517 118.139 114.554 0.114 0.000 2.881 8 T HA 0.547 4.899 4.350 0.002 0.000 0.290 8 T C -1.453 173.335 174.700 0.147 0.000 1.000 8 T CA -0.263 61.897 62.100 0.099 0.000 0.978 8 T CB 1.135 70.116 68.868 0.189 0.000 0.997 8 T HN 0.505 nan 8.240 nan 0.000 0.443 9 Y N 0.666 121.044 120.300 0.129 0.000 2.605 9 Y HA 0.843 5.394 4.550 0.001 0.000 0.343 9 Y C -0.687 175.323 175.900 0.183 0.000 1.036 9 Y CA -1.720 56.482 58.100 0.169 0.000 1.065 9 Y CB 1.448 40.056 38.460 0.246 0.000 1.288 9 Y HN 0.571 nan 8.280 nan 0.000 0.481 10 R N 1.772 122.525 120.500 0.423 0.000 2.670 10 R HA 0.787 5.128 4.340 0.002 0.000 0.289 10 R C -1.333 175.245 176.300 0.465 0.000 0.965 10 R CA -0.497 55.787 56.100 0.307 0.000 0.899 10 R CB 1.705 32.083 30.300 0.130 0.000 1.173 10 R HN 1.089 nan 8.270 nan 0.000 0.456 11 S N 2.715 118.723 115.700 0.513 0.000 2.618 11 S HA 0.544 5.015 4.470 0.002 0.000 0.277 11 S C -0.896 173.985 174.600 0.468 0.000 1.138 11 S CA -1.152 57.315 58.200 0.445 0.000 0.844 11 S CB 1.898 65.385 63.200 0.477 0.000 1.127 11 S HN 0.548 nan 8.310 nan 0.000 0.474 12 R N 1.081 121.773 120.500 0.321 0.000 2.308 12 R HA 0.413 4.755 4.340 0.002 0.000 0.305 12 R C -0.589 175.795 176.300 0.140 0.000 1.053 12 R CA -0.478 55.712 56.100 0.150 0.000 0.957 12 R CB 1.346 31.685 30.300 0.065 0.000 1.022 12 R HN 0.626 nan 8.270 nan 0.000 0.461 13 V N 4.530 124.409 119.914 -0.059 0.000 2.694 13 V HA -0.029 4.093 4.120 0.002 0.000 0.306 13 V C 1.161 177.278 176.094 0.038 0.000 1.054 13 V CA 0.903 63.151 62.300 -0.087 0.000 1.161 13 V CB 0.471 32.129 31.823 -0.276 0.000 0.916 13 V HN 0.625 nan 8.190 nan 0.000 0.490 14 R N 5.334 125.912 120.500 0.130 0.000 2.653 14 R HA 0.370 4.711 4.340 0.002 0.000 0.269 14 R C -1.439 174.914 176.300 0.088 0.000 1.603 14 R CA -0.367 55.790 56.100 0.095 0.000 1.671 14 R CB 0.413 30.781 30.300 0.113 0.000 1.300 14 R HN 0.643 nan 8.270 nan 0.000 0.668 15 L N 1.707 122.968 121.223 0.064 0.000 2.282 15 L HA 0.439 4.780 4.340 0.002 0.000 0.288 15 L C 1.313 178.201 176.870 0.030 0.000 1.033 15 L CA -0.411 54.461 54.840 0.053 0.000 0.807 15 L CB 1.815 43.901 42.059 0.045 0.000 1.209 15 L HN 0.411 nan 8.230 nan 0.000 0.423 16 A N 2.199 125.033 122.820 0.023 0.000 1.929 16 A HA -0.081 4.240 4.320 0.002 0.000 0.216 16 A C 0.614 178.204 177.584 0.010 0.000 1.176 16 A CA 1.267 53.312 52.037 0.014 0.000 0.628 16 A CB -0.051 18.955 19.000 0.011 0.000 0.816 16 A HN 0.745 nan 8.150 nan 0.000 0.444 17 D N -2.693 117.711 120.400 0.007 0.000 2.319 17 D HA 0.312 4.953 4.640 0.002 0.000 0.237 17 D C -2.435 173.861 176.300 -0.008 0.000 1.353 17 D CA -1.590 52.411 54.000 0.002 0.000 0.992 17 D CB 1.406 42.205 40.800 -0.001 0.000 1.368 17 D HN -0.151 nan 8.370 nan 0.000 0.564 18 P HA -0.202 nan 4.420 nan 0.000 0.215 18 P C 1.697 178.953 177.300 -0.073 0.000 1.163 18 P CA 1.689 64.760 63.100 -0.048 0.000 0.894 18 P CB 0.152 31.860 31.700 0.014 0.000 0.791 19 V N -1.972 117.921 119.914 -0.035 0.000 2.295 19 V HA -0.228 3.894 4.120 0.002 0.000 0.246 19 V C 2.312 178.383 176.094 -0.038 0.000 1.049 19 V CA 2.228 64.507 62.300 -0.035 0.000 1.024 19 V CB -2.246 29.570 31.823 -0.012 0.000 0.648 19 V HN 0.073 nan 8.190 nan 0.000 0.447 20 A N 0.298 123.102 122.820 -0.027 0.000 1.929 20 A HA -0.136 4.185 4.320 0.002 0.000 0.216 20 A C 1.921 179.486 177.584 -0.031 0.000 1.176 20 A CA 1.693 53.716 52.037 -0.023 0.000 0.628 20 A CB -0.675 18.317 19.000 -0.015 0.000 0.816 20 A HN 0.566 nan 8.150 nan 0.000 0.444 21 D N 0.016 120.395 120.400 -0.035 0.000 2.103 21 D HA -0.058 4.583 4.640 0.002 0.000 0.199 21 D C 1.785 178.048 176.300 -0.063 0.000 0.978 21 D CA 0.995 54.972 54.000 -0.037 0.000 0.829 21 D CB -0.305 40.485 40.800 -0.018 0.000 0.981 21 D HN 0.463 nan 8.370 nan 0.000 0.464 22 I N 0.418 120.935 120.570 -0.090 0.000 2.394 22 I HA -0.199 3.972 4.170 0.002 0.000 0.251 22 I C 2.316 178.383 176.117 -0.083 0.000 1.136 22 I CA 0.401 61.632 61.300 -0.115 0.000 1.425 22 I CB 0.077 37.968 38.000 -0.180 0.000 1.079 22 I HN -0.133 nan 8.210 nan 0.000 0.425 23 V N 0.399 120.277 119.914 -0.060 0.000 2.332 23 V HA -0.339 3.782 4.120 0.002 0.000 0.248 23 V C 2.369 178.440 176.094 -0.039 0.000 1.055 23 V CA 1.955 64.231 62.300 -0.040 0.000 1.038 23 V CB -0.704 31.103 31.823 -0.027 0.000 0.651 23 V HN 0.497 nan 8.190 nan 0.000 0.450 24 Q N -0.710 119.065 119.800 -0.042 0.000 2.119 24 Q HA -0.109 4.233 4.340 0.002 0.000 0.201 24 Q C 2.236 178.205 176.000 -0.053 0.000 0.972 24 Q CA 1.566 57.345 55.803 -0.040 0.000 0.847 24 Q CB -0.198 28.518 28.738 -0.037 0.000 0.903 24 Q HN 0.586 nan 8.270 nan 0.000 0.433 25 I N 0.108 120.632 120.570 -0.077 0.000 2.226 25 I HA -0.254 3.917 4.170 0.002 0.000 0.245 25 I C 2.090 178.158 176.117 -0.081 0.000 1.100 25 I CA 0.788 62.026 61.300 -0.103 0.000 1.374 25 I CB -0.122 37.776 38.000 -0.170 0.000 1.057 25 I HN 0.300 nan 8.210 nan 0.000 0.413 26 M N -0.208 119.353 119.600 -0.066 0.000 2.254 26 M HA -0.115 4.366 4.480 0.002 0.000 0.265 26 M C 2.310 178.598 176.300 -0.020 0.000 1.066 26 M CA 1.381 56.657 55.300 -0.040 0.000 1.123 26 M CB -1.276 31.306 32.600 -0.029 0.000 1.388 26 M HN 0.211 nan 8.290 nan 0.000 0.425 27 R N 0.503 120.990 120.500 -0.022 0.000 2.062 27 R HA -0.079 4.263 4.340 0.002 0.000 0.231 27 R C 2.206 178.499 176.300 -0.012 0.000 1.136 27 R CA 1.703 57.795 56.100 -0.012 0.000 0.948 27 R CB -0.239 30.053 30.300 -0.014 0.000 0.845 27 R HN 0.266 nan 8.270 nan 0.000 0.430 28 A N 0.619 123.427 122.820 -0.021 0.000 1.892 28 A HA -0.242 4.079 4.320 0.002 0.000 0.218 28 A C 2.233 179.809 177.584 -0.014 0.000 1.188 28 A CA 2.400 54.425 52.037 -0.020 0.000 0.631 28 A CB -0.830 18.151 19.000 -0.031 0.000 0.822 28 A HN 0.656 nan 8.150 nan 0.000 0.447 29 S N -0.807 114.883 115.700 -0.017 0.000 2.395 29 S HA -0.121 4.350 4.470 0.002 0.000 0.225 29 S C 2.055 176.661 174.600 0.010 0.000 1.027 29 S CA 0.996 59.192 58.200 -0.007 0.000 0.965 29 S CB -0.461 62.727 63.200 -0.020 0.000 0.812 29 S HN 0.599 nan 8.310 nan 0.000 0.482 30 R N 0.839 121.347 120.500 0.013 0.000 2.091 30 R HA -0.063 4.278 4.340 0.002 0.000 0.238 30 R C 1.984 178.294 176.300 0.018 0.000 1.136 30 R CA 1.817 57.932 56.100 0.025 0.000 0.959 30 R CB -0.524 29.792 30.300 0.028 0.000 0.856 30 R HN 0.434 nan 8.270 nan 0.000 0.437 31 V N 0.438 120.358 119.914 0.010 0.000 2.346 31 V HA -0.143 3.978 4.120 0.002 0.000 0.244 31 V C 2.431 178.530 176.094 0.009 0.000 1.037 31 V CA 1.818 64.123 62.300 0.007 0.000 1.029 31 V CB -0.564 31.261 31.823 0.003 0.000 0.663 31 V HN 0.297 nan 8.190 nan 0.000 0.454 32 R N 1.331 121.837 120.500 0.009 0.000 2.080 32 R HA -0.168 4.173 4.340 0.002 0.000 0.236 32 R C 2.083 178.394 176.300 0.019 0.000 1.137 32 R CA 2.227 58.334 56.100 0.012 0.000 0.943 32 R CB -0.660 29.646 30.300 0.010 0.000 0.846 32 R HN 0.533 nan 8.270 nan 0.000 0.431 33 N N 0.375 119.090 118.700 0.024 0.000 2.104 33 N HA -0.164 4.578 4.740 0.002 0.000 0.190 33 N C 1.556 177.083 175.510 0.029 0.000 1.024 33 N CA 1.118 54.188 53.050 0.033 0.000 0.853 33 N CB -0.409 38.104 38.487 0.044 0.000 1.008 33 N HN 0.180 nan 8.380 nan 0.000 0.424 34 L N 1.138 122.375 121.223 0.023 0.000 2.042 34 L HA -0.146 4.195 4.340 0.002 0.000 0.210 34 L C 2.390 179.267 176.870 0.012 0.000 1.076 34 L CA 1.530 56.380 54.840 0.016 0.000 0.749 34 L CB -0.432 41.633 42.059 0.010 0.000 0.893 34 L HN 0.228 nan 8.230 nan 0.000 0.432 35 R N -0.363 120.144 120.500 0.011 0.000 2.073 35 R HA -0.126 4.216 4.340 0.002 0.000 0.229 35 R C 2.309 178.616 176.300 0.011 0.000 1.120 35 R CA 1.082 57.187 56.100 0.009 0.000 0.967 35 R CB -0.143 30.162 30.300 0.008 0.000 0.862 35 R HN 0.347 nan 8.270 nan 0.000 0.436 36 L N -0.266 120.967 121.223 0.016 0.000 2.395 36 L HA 0.122 4.464 4.340 0.002 0.000 0.218 36 L C 1.055 177.935 176.870 0.017 0.000 1.130 36 L CA 0.790 55.640 54.840 0.017 0.000 0.826 36 L CB -0.012 42.061 42.059 0.024 0.000 0.941 36 L HN 0.711 nan 8.230 nan 0.000 0.451 37 G N 0.540 109.351 108.800 0.018 0.000 2.137 37 G HA2 -0.225 3.737 3.960 0.002 0.000 0.237 37 G HA3 -0.225 3.737 3.960 0.002 0.000 0.237 37 G C 0.159 175.077 174.900 0.029 0.000 1.002 37 G CA -0.325 44.786 45.100 0.018 0.000 0.702 37 G HN 0.139 nan 8.290 nan 0.000 0.515 38 I N 1.538 122.131 120.570 0.038 0.000 2.499 38 I HA 0.595 4.767 4.170 0.002 0.000 0.296 38 I C 0.990 177.149 176.117 0.070 0.000 0.992 38 I CA 0.302 61.633 61.300 0.053 0.000 1.297 38 I CB 1.011 39.045 38.000 0.057 0.000 1.410 38 I HN 0.378 nan 8.210 nan 0.000 0.507 39 T N 1.075 115.686 114.554 0.094 0.000 2.896 39 T HA 0.920 5.271 4.350 0.002 0.000 0.297 39 T C -0.225 174.569 174.700 0.157 0.000 1.108 39 T CA -0.591 61.593 62.100 0.139 0.000 1.004 39 T CB 2.588 71.555 68.868 0.166 0.000 1.159 39 T HN 1.075 nan 8.240 nan 0.000 0.499 40 G N 0.340 109.234 108.800 0.157 0.000 2.333 40 G HA2 0.478 4.439 3.960 0.002 0.000 0.288 40 G HA3 0.478 4.439 3.960 0.002 0.000 0.288 40 G C -1.909 172.851 174.900 -0.232 0.000 1.286 40 G CA -0.371 44.737 45.100 0.013 0.000 0.865 40 G HN 1.523 nan 8.290 nan 0.000 0.506 41 I N -2.377 117.950 120.570 -0.406 0.000 2.769 41 I HA 0.878 5.050 4.170 0.002 0.000 0.298 41 I C -1.377 174.576 176.117 -0.273 0.000 1.128 41 I CA -1.355 59.668 61.300 -0.461 0.000 1.031 41 I CB 2.342 39.852 38.000 -0.816 0.000 1.235 41 I HN 0.670 nan 8.210 nan 0.000 0.423 42 L N 5.570 126.673 121.223 -0.200 0.000 2.349 42 L HA 0.688 5.029 4.340 0.002 0.000 0.278 42 L C -1.528 175.327 176.870 -0.025 0.000 0.996 42 L CA -0.411 54.363 54.840 -0.110 0.000 0.825 42 L CB 1.611 43.606 42.059 -0.106 0.000 1.243 42 L HN 0.599 nan 8.230 nan 0.000 0.412 43 L N 6.033 127.280 121.223 0.040 0.000 2.309 43 L HA 0.520 4.861 4.340 0.002 0.000 0.282 43 L C -1.089 175.945 176.870 0.274 0.000 1.036 43 L CA -0.294 54.593 54.840 0.079 0.000 0.806 43 L CB 1.357 43.412 42.059 -0.007 0.000 1.220 43 L HN 0.591 nan 8.230 nan 0.000 0.429 44 Y N 2.494 122.853 120.300 0.099 0.000 2.354 44 Y HA 0.377 4.929 4.550 0.003 0.000 0.330 44 Y C 0.104 175.993 175.900 -0.018 0.000 1.011 44 Y CA -1.012 57.143 58.100 0.092 0.000 1.099 44 Y CB 1.634 40.220 38.460 0.209 0.000 1.179 44 Y HN 0.794 nan 8.280 nan 0.000 0.442 45 N N 2.978 121.231 118.700 -0.746 0.000 2.170 45 N HA 0.362 5.103 4.740 0.002 0.000 0.222 45 N C 0.921 175.999 175.510 -0.719 0.000 1.218 45 N CA 0.082 52.797 53.050 -0.558 0.000 0.889 45 N CB 1.112 39.442 38.487 -0.262 0.000 1.083 45 N HN 0.976 nan 8.380 nan 0.000 0.520 46 G N 0.217 108.210 108.800 -1.344 0.000 2.234 46 G HA2 -0.289 3.672 3.960 0.002 0.000 0.235 46 G HA3 -0.289 3.672 3.960 0.002 0.000 0.235 46 G C 0.588 175.234 174.900 -0.424 0.000 0.997 46 G CA 0.463 45.095 45.100 -0.781 0.000 0.623 46 G HN 0.234 nan 8.290 nan 0.000 0.514 47 V N -0.101 119.550 119.914 -0.440 0.000 3.251 47 V HA 0.394 4.515 4.120 0.002 0.000 0.239 47 V C 0.712 176.472 176.094 -0.556 0.000 1.332 47 V CA 0.825 62.878 62.300 -0.411 0.000 1.224 47 V CB 0.468 32.074 31.823 -0.363 0.000 1.004 47 V HN 0.449 nan 8.190 nan 0.000 0.464 48 H N -1.186 117.745 119.070 -0.231 0.000 2.821 48 H HA 0.581 5.138 4.556 0.001 0.000 0.373 48 H C -1.579 173.655 175.328 -0.156 0.000 1.165 48 H CA -0.780 55.196 56.048 -0.119 0.000 1.154 48 H CB 2.015 31.749 29.762 -0.046 0.000 1.765 48 H HN 0.143 nan 8.280 nan 0.000 0.549 49 F N 0.595 120.726 119.950 0.301 0.000 2.458 49 F HA 0.411 4.940 4.527 0.003 0.000 0.330 49 F C 0.115 175.994 175.800 0.132 0.000 1.082 49 F CA -0.904 57.233 58.000 0.230 0.000 0.995 49 F CB 1.794 40.971 39.000 0.295 0.000 1.170 49 F HN 0.035 nan 8.300 nan 0.000 0.478 50 V N 2.842 122.882 119.914 0.210 0.000 2.444 50 V HA 0.347 4.468 4.120 0.002 0.000 0.294 50 V C -0.736 175.264 176.094 -0.157 0.000 1.022 50 V CA -0.658 61.625 62.300 -0.028 0.000 0.850 50 V CB 1.560 33.341 31.823 -0.070 0.000 0.992 50 V HN 0.726 nan 8.190 nan 0.000 0.426 51 Q N 2.460 121.972 119.800 -0.480 0.000 2.340 51 Q HA 0.592 4.933 4.340 0.002 0.000 0.268 51 Q C -1.079 174.718 176.000 -0.338 0.000 1.031 51 Q CA -0.432 55.093 55.803 -0.464 0.000 0.804 51 Q CB 2.187 30.598 28.738 -0.545 0.000 1.286 51 Q HN 0.734 nan 8.270 nan 0.000 0.448 52 T N 5.052 119.519 114.554 -0.145 0.000 2.786 52 T HA 0.554 4.905 4.350 0.002 0.000 0.283 52 T C -0.434 174.271 174.700 0.008 0.000 0.992 52 T CA -0.490 61.611 62.100 0.000 0.000 0.954 52 T CB 0.305 69.245 68.868 0.120 0.000 0.934 52 T HN 0.547 nan 8.240 nan 0.000 0.440 53 I N 1.009 121.615 120.570 0.061 0.000 2.608 53 I HA 0.822 4.993 4.170 0.002 0.000 0.295 53 I C -0.641 175.527 176.117 0.085 0.000 1.049 53 I CA -1.098 60.250 61.300 0.080 0.000 1.063 53 I CB 2.365 40.427 38.000 0.102 0.000 1.248 53 I HN 0.592 nan 8.210 nan 0.000 0.424 54 E N 3.859 124.113 120.200 0.090 0.000 2.314 54 E HA 0.871 5.222 4.350 0.002 0.000 0.272 54 E C -0.634 175.996 176.600 0.051 0.000 0.884 54 E CA -1.053 55.387 56.400 0.067 0.000 0.753 54 E CB 2.714 32.458 29.700 0.074 0.000 1.213 54 E HN 1.103 nan 8.360 nan 0.000 0.432 55 G N 1.245 110.060 108.800 0.025 0.000 2.327 55 G HA2 0.243 4.205 3.960 0.002 0.000 0.291 55 G HA3 0.243 4.205 3.960 0.002 0.000 0.291 55 G C -3.139 171.756 174.900 -0.007 0.000 1.290 55 G CA -0.937 44.172 45.100 0.015 0.000 0.857 55 G HN 0.393 nan 8.290 nan 0.000 0.520 56 P HA 0.147 nan 4.420 nan 0.000 0.264 56 P C 0.867 178.132 177.300 -0.058 0.000 1.183 56 P CA 0.014 63.093 63.100 -0.036 0.000 0.763 56 P CB 0.869 32.554 31.700 -0.026 0.000 0.807 57 R N 3.537 123.970 120.500 -0.111 0.000 2.119 57 R HA -0.217 4.124 4.340 0.002 0.000 0.246 57 R C 2.036 178.268 176.300 -0.113 0.000 1.146 57 R CA 2.708 58.713 56.100 -0.159 0.000 0.962 57 R CB -0.804 29.293 30.300 -0.339 0.000 0.863 57 R HN 0.574 nan 8.270 nan 0.000 0.442 58 S N -0.445 115.194 115.700 -0.101 0.000 2.383 58 S HA -0.029 4.442 4.470 0.002 0.000 0.227 58 S C 2.172 176.766 174.600 -0.010 0.000 1.026 58 S CA 0.745 58.915 58.200 -0.050 0.000 0.981 58 S CB -0.314 62.865 63.200 -0.036 0.000 0.818 58 S HN 0.471 nan 8.310 nan 0.000 0.472 59 A N 0.833 123.649 122.820 -0.007 0.000 1.929 59 A HA 0.015 4.337 4.320 0.002 0.000 0.216 59 A C 2.456 180.062 177.584 0.036 0.000 1.176 59 A CA 1.257 53.303 52.037 0.016 0.000 0.628 59 A CB -1.427 17.582 19.000 0.015 0.000 0.816 59 A HN 0.685 nan 8.150 nan 0.000 0.444 60 C N -0.660 118.657 119.300 0.028 0.000 2.432 60 C HA -0.093 4.368 4.460 0.002 0.000 0.277 60 C C 2.472 177.521 174.990 0.098 0.000 1.249 60 C CA 1.202 60.254 59.018 0.057 0.000 1.725 60 C CB -1.228 26.526 27.740 0.023 0.000 2.028 60 C HN 0.810 nan 8.230 nan 0.000 0.477 61 D N 0.665 121.105 120.400 0.068 0.000 2.133 61 D HA -0.233 4.409 4.640 0.002 0.000 0.192 61 D C 2.128 178.504 176.300 0.127 0.000 1.001 61 D CA 1.985 56.050 54.000 0.108 0.000 0.844 61 D CB -0.310 40.525 40.800 0.058 0.000 0.944 61 D HN 0.629 nan 8.370 nan 0.000 0.447 62 E N -1.005 119.243 120.200 0.080 0.000 2.058 62 E HA -0.200 4.151 4.350 0.002 0.000 0.194 62 E C 2.119 178.763 176.600 0.073 0.000 0.997 62 E CA 0.818 57.256 56.400 0.062 0.000 0.801 62 E CB -0.200 29.525 29.700 0.041 0.000 0.746 62 E HN 0.318 nan 8.360 nan 0.000 0.450 63 L N 0.235 121.518 121.223 0.100 0.000 2.027 63 L HA -0.093 4.248 4.340 0.002 0.000 0.206 63 L C 2.137 179.101 176.870 0.156 0.000 1.074 63 L CA 1.598 56.504 54.840 0.110 0.000 0.745 63 L CB -0.793 41.337 42.059 0.118 0.000 0.898 63 L HN 0.232 nan 8.230 nan 0.000 0.433 64 F N 0.244 120.214 119.950 0.033 0.000 2.216 64 F HA -0.171 4.357 4.527 0.001 0.000 0.300 64 F C 2.464 178.252 175.800 -0.020 0.000 1.085 64 F CA 1.293 59.302 58.000 0.016 0.000 1.326 64 F CB -0.305 38.715 39.000 0.033 0.000 1.027 64 F HN 0.055 nan 8.300 nan 0.000 0.497 65 R N 0.253 120.740 120.500 -0.021 0.000 2.073 65 R HA -0.154 4.187 4.340 0.002 0.000 0.234 65 R C 2.403 178.621 176.300 -0.136 0.000 1.134 65 R CA 1.639 57.667 56.100 -0.121 0.000 0.952 65 R CB -1.192 29.092 30.300 -0.027 0.000 0.850 65 R HN 0.374 nan 8.270 nan 0.000 0.433 66 L N 0.465 121.650 121.223 -0.063 0.000 2.027 66 L HA -0.147 4.194 4.340 0.002 0.000 0.206 66 L C 2.495 179.326 176.870 -0.064 0.000 1.074 66 L CA 1.192 56.002 54.840 -0.049 0.000 0.745 66 L CB -0.328 41.723 42.059 -0.014 0.000 0.898 66 L HN 0.117 nan 8.230 nan 0.000 0.433 67 I N -1.092 119.442 120.570 -0.060 0.000 2.286 67 I HA -0.288 3.884 4.170 0.002 0.000 0.248 67 I C 2.462 178.553 176.117 -0.043 0.000 1.115 67 I CA 1.096 62.377 61.300 -0.032 0.000 1.392 67 I CB -0.250 37.776 38.000 0.043 0.000 1.065 67 I HN 0.165 nan 8.210 nan 0.000 0.418 68 S N 0.630 116.141 115.700 -0.315 0.000 2.447 68 S HA -0.043 4.428 4.470 0.002 0.000 0.233 68 S C 1.994 176.475 174.600 -0.199 0.000 1.006 68 S CA 1.074 59.030 58.200 -0.407 0.000 0.957 68 S CB -0.166 62.634 63.200 -0.666 0.000 0.773 68 S HN 0.537 nan 8.310 nan 0.000 0.507 69 A N 0.846 123.590 122.820 -0.128 0.000 2.238 69 A HA 0.069 4.390 4.320 0.002 0.000 0.208 69 A C 0.697 178.272 177.584 -0.016 0.000 1.177 69 A CA 0.040 52.036 52.037 -0.068 0.000 0.804 69 A CB -0.061 18.903 19.000 -0.060 0.000 0.823 69 A HN 0.283 nan 8.150 nan 0.000 0.482 70 D N 0.265 120.684 120.400 0.032 0.000 2.317 70 D HA 0.242 4.883 4.640 0.002 0.000 0.252 70 D C -1.930 174.449 176.300 0.131 0.000 1.174 70 D CA -1.728 52.308 54.000 0.060 0.000 0.866 70 D CB 1.415 42.214 40.800 -0.002 0.000 1.127 70 D HN 0.023 nan 8.370 nan 0.000 0.467 71 P HA 0.068 nan 4.420 nan 0.000 0.237 71 P C 0.682 178.055 177.300 0.123 0.000 1.178 71 P CA 0.471 63.622 63.100 0.084 0.000 0.766 71 P CB 0.270 31.995 31.700 0.042 0.000 0.876 72 R N -0.633 119.940 120.500 0.123 0.000 2.319 72 R HA 0.091 4.432 4.340 0.002 0.000 0.204 72 R C 0.591 177.060 176.300 0.282 0.000 0.954 72 R CA 0.143 56.322 56.100 0.132 0.000 1.066 72 R CB -0.562 29.770 30.300 0.054 0.000 0.991 72 R HN 0.548 nan 8.270 nan 0.000 0.486 73 H N -1.988 117.177 119.070 0.159 0.000 3.017 73 H HA 0.365 4.923 4.556 0.003 0.000 0.346 73 H C -1.292 174.106 175.328 0.117 0.000 1.286 73 H CA -1.435 54.739 56.048 0.210 0.000 1.120 73 H CB 1.266 31.263 29.762 0.391 0.000 1.860 73 H HN -0.120 nan 8.280 nan 0.000 0.542 74 Q N -0.104 119.773 119.800 0.128 0.000 2.615 74 Q HA 0.328 4.669 4.340 0.002 0.000 0.298 74 Q C -0.952 175.047 176.000 -0.000 0.000 1.023 74 Q CA -1.241 54.566 55.803 0.006 0.000 0.768 74 Q CB 2.218 30.980 28.738 0.039 0.000 1.500 74 Q HN 0.874 nan 8.270 nan 0.000 0.441 75 E N 0.273 120.466 120.200 -0.012 0.000 2.297 75 E HA -0.196 4.156 4.350 0.002 0.000 0.228 75 E C -0.829 175.785 176.600 0.023 0.000 1.213 75 E CA 0.345 56.757 56.400 0.020 0.000 0.712 75 E CB -1.568 28.174 29.700 0.070 0.000 1.202 75 E HN 0.413 nan 8.360 nan 0.000 0.376 76 I N 1.082 121.614 120.570 -0.065 0.000 2.496 76 I HA 0.199 4.371 4.170 0.002 0.000 0.285 76 I C 0.162 176.321 176.117 0.070 0.000 1.080 76 I CA -0.044 61.222 61.300 -0.056 0.000 1.404 76 I CB 0.453 38.262 38.000 -0.318 0.000 1.403 76 I HN 0.123 nan 8.210 nan 0.000 0.539 77 L N 6.722 128.058 121.223 0.188 0.000 2.493 77 L HA 0.667 5.008 4.340 0.002 0.000 0.265 77 L C -0.417 176.618 176.870 0.275 0.000 0.954 77 L CA -0.252 54.706 54.840 0.196 0.000 0.844 77 L CB 1.688 43.828 42.059 0.133 0.000 1.302 77 L HN 0.643 nan 8.230 nan 0.000 0.405 78 A N 3.412 126.377 122.820 0.242 0.000 2.440 78 A HA 0.304 4.625 4.320 0.002 0.000 0.251 78 A C 0.251 177.927 177.584 0.153 0.000 1.089 78 A CA 0.039 52.189 52.037 0.187 0.000 0.779 78 A CB -0.056 18.949 19.000 0.009 0.000 1.022 78 A HN 0.865 nan 8.150 nan 0.000 0.492 79 F N 1.893 121.872 119.950 0.049 0.000 2.220 79 F HA 0.168 4.695 4.527 -0.000 0.000 0.290 79 F C 0.493 176.296 175.800 0.006 0.000 1.080 79 F CA 1.572 59.582 58.000 0.018 0.000 1.318 79 F CB 0.335 39.333 39.000 -0.003 0.000 1.063 79 F HN 0.691 nan 8.300 nan 0.000 0.498 80 D N -0.344 120.010 120.400 -0.076 0.000 2.725 80 D HA 0.354 4.995 4.640 0.002 0.000 0.292 80 D C -2.018 174.264 176.300 -0.031 0.000 1.288 80 D CA -0.515 53.369 54.000 -0.193 0.000 0.784 80 D CB 1.436 42.031 40.800 -0.342 0.000 1.308 80 D HN 0.160 nan 8.370 nan 0.000 0.429 81 L N -0.115 121.078 121.223 -0.049 0.000 2.528 81 L HA 0.579 4.920 4.340 0.002 0.000 0.267 81 L C -1.633 175.231 176.870 -0.010 0.000 0.961 81 L CA -0.084 54.739 54.840 -0.029 0.000 0.866 81 L CB 1.704 43.727 42.059 -0.061 0.000 1.248 81 L HN 0.603 nan 8.230 nan 0.000 0.404 82 E N 6.449 126.658 120.200 0.014 0.000 2.246 82 E HA 0.570 4.921 4.350 0.002 0.000 0.266 82 E C -2.726 173.882 176.600 0.014 0.000 0.880 82 E CA -2.239 54.173 56.400 0.022 0.000 0.762 82 E CB 2.293 32.024 29.700 0.052 0.000 1.180 82 E HN 0.354 nan 8.360 nan 0.000 0.416 83 P HA 0.111 nan 4.420 nan 0.000 0.267 83 P C -0.741 176.563 177.300 0.006 0.000 1.200 83 P CA 0.342 63.445 63.100 0.005 0.000 0.772 83 P CB 0.315 32.026 31.700 0.017 0.000 0.855 84 I N -2.442 118.126 120.570 -0.003 0.000 2.865 84 I HA 0.429 4.600 4.170 0.002 0.000 0.302 84 I C 0.617 176.727 176.117 -0.013 0.000 1.140 84 I CA -0.747 60.548 61.300 -0.009 0.000 1.021 84 I CB 2.038 40.026 38.000 -0.019 0.000 1.233 84 I HN 0.023 nan 8.210 nan 0.000 0.427 85 T N 2.370 116.915 114.554 -0.016 0.000 2.770 85 T HA 0.245 4.596 4.350 0.002 0.000 0.263 85 T C 0.615 175.300 174.700 -0.024 0.000 1.039 85 T CA 1.499 63.590 62.100 -0.016 0.000 1.142 85 T CB -0.030 68.829 68.868 -0.015 0.000 0.868 85 T HN 0.796 nan 8.240 nan 0.000 0.435 86 A N 0.581 123.379 122.820 -0.036 0.000 2.515 86 A HA 0.676 4.997 4.320 0.002 0.000 0.298 86 A C -0.692 176.853 177.584 -0.065 0.000 1.059 86 A CA -0.912 51.098 52.037 -0.045 0.000 0.698 86 A CB 1.115 20.086 19.000 -0.049 0.000 1.289 86 A HN 0.281 nan 8.150 nan 0.000 0.404 87 R N 0.550 121.014 120.500 -0.060 0.000 2.638 87 R HA 0.059 4.400 4.340 0.002 0.000 0.268 87 R C 0.665 176.854 176.300 -0.184 0.000 1.006 87 R CA 0.380 56.430 56.100 -0.083 0.000 1.088 87 R CB 0.516 30.799 30.300 -0.029 0.000 0.950 87 R HN 0.761 nan 8.270 nan 0.000 0.419 88 R N 1.566 121.860 120.500 -0.343 0.000 2.140 88 R HA 0.035 4.377 4.340 0.002 0.000 0.213 88 R C 0.224 175.947 176.300 -0.961 0.000 1.059 88 R CA 0.925 56.584 56.100 -0.735 0.000 1.000 88 R CB 0.260 29.909 30.300 -1.085 0.000 0.910 88 R HN 0.441 nan 8.270 nan 0.000 0.455 89 F N 1.261 121.225 119.950 0.023 0.000 2.530 89 F HA 0.349 4.877 4.527 0.002 0.000 0.318 89 F C -1.759 174.131 175.800 0.150 0.000 1.356 89 F CA -2.372 55.710 58.000 0.136 0.000 1.135 89 F CB 1.323 40.403 39.000 0.133 0.000 1.315 89 F HN -0.152 nan 8.300 nan 0.000 0.549 90 P HA -0.133 nan 4.420 nan 0.000 0.222 90 P C 0.517 177.842 177.300 0.042 0.000 1.147 90 P CA 1.362 64.507 63.100 0.074 0.000 0.790 90 P CB 0.393 32.097 31.700 0.006 0.000 0.780 91 D N -1.605 118.803 120.400 0.012 0.000 2.349 91 D HA -0.008 4.634 4.640 0.002 0.000 0.215 91 D C -0.015 176.005 176.300 -0.468 0.000 1.016 91 D CA 0.592 54.413 54.000 -0.298 0.000 0.870 91 D CB -0.166 40.346 40.800 -0.480 0.000 0.917 91 D HN 0.311 nan 8.370 nan 0.000 0.524 92 W N 0.483 121.827 121.300 0.073 0.000 2.554 92 W HA 0.334 4.996 4.660 0.003 0.000 0.324 92 W C 1.406 177.949 176.519 0.039 0.000 1.018 92 W CA -0.722 56.653 57.345 0.050 0.000 1.243 92 W CB 1.222 30.709 29.460 0.044 0.000 1.345 92 W HN -0.384 nan 8.180 nan 0.000 0.441 93 S N 2.148 117.975 115.700 0.212 0.000 2.365 93 S HA -0.126 4.345 4.470 0.002 0.000 0.225 93 S C 0.547 175.224 174.600 0.128 0.000 1.039 93 S CA 1.417 59.697 58.200 0.134 0.000 1.033 93 S CB -0.154 63.098 63.200 0.088 0.000 0.887 93 S HN 0.440 nan 8.310 nan 0.000 0.447 94 M N 0.486 120.175 119.600 0.148 0.000 2.296 94 M HA 0.397 4.878 4.480 0.002 0.000 0.268 94 M C -1.269 175.066 176.300 0.059 0.000 1.048 94 M CA -0.259 55.075 55.300 0.057 0.000 0.966 94 M CB 1.795 34.401 32.600 0.010 0.000 1.912 94 M HN 0.137 nan 8.290 nan 0.000 0.484 95 R N 3.948 124.396 120.500 -0.087 0.000 2.393 95 R HA 0.700 5.042 4.340 0.002 0.000 0.310 95 R C -1.042 175.112 176.300 -0.245 0.000 0.968 95 R CA -0.570 55.368 56.100 -0.270 0.000 0.867 95 R CB 1.268 31.063 30.300 -0.842 0.000 1.124 95 R HN 0.915 nan 8.270 nan 0.000 0.450 96 I N 4.454 124.924 120.570 -0.167 0.000 2.440 96 I HA 0.243 4.414 4.170 0.002 0.000 0.294 96 I C -1.023 175.019 176.117 -0.124 0.000 0.995 96 I CA -0.678 60.559 61.300 -0.106 0.000 1.306 96 I CB 1.414 39.388 38.000 -0.043 0.000 1.407 96 I HN 0.326 nan 8.210 nan 0.000 0.501 97 V N 7.691 127.558 119.914 -0.080 0.000 2.325 97 V HA 0.270 4.392 4.120 0.002 0.000 0.280 97 V C 0.279 176.386 176.094 0.022 0.000 1.016 97 V CA -0.380 61.876 62.300 -0.073 0.000 0.818 97 V CB 0.924 32.676 31.823 -0.117 0.000 1.019 97 V HN 0.916 nan 8.190 nan 0.000 0.434 98 S N 5.010 120.738 115.700 0.047 0.000 2.646 98 S HA 0.417 4.888 4.470 0.002 0.000 0.273 98 S C 1.263 175.879 174.600 0.027 0.000 1.168 98 S CA -0.336 57.937 58.200 0.121 0.000 1.013 98 S CB 1.150 64.443 63.200 0.154 0.000 1.098 98 S HN 0.593 nan 8.310 nan 0.000 0.544 99 R N 0.764 121.260 120.500 -0.005 0.000 2.097 99 R HA -0.157 4.184 4.340 0.002 0.000 0.236 99 R C 2.465 178.741 176.300 -0.040 0.000 1.135 99 R CA 2.083 58.141 56.100 -0.070 0.000 0.934 99 R CB -0.618 29.625 30.300 -0.095 0.000 0.846 99 R HN 0.813 nan 8.270 nan 0.000 0.431 100 K N 0.456 120.845 120.400 -0.017 0.000 2.001 100 K HA -0.255 4.067 4.320 0.002 0.000 0.214 100 K C 2.024 178.613 176.600 -0.018 0.000 1.050 100 K CA 2.232 58.510 56.287 -0.015 0.000 0.934 100 K CB -0.188 32.309 32.500 -0.004 0.000 0.718 100 K HN 0.248 nan 8.250 nan 0.000 0.443 101 E N 0.065 120.254 120.200 -0.018 0.000 2.204 101 E HA -0.168 4.183 4.350 0.002 0.000 0.194 101 E C 2.001 178.582 176.600 -0.032 0.000 0.989 101 E CA 0.566 56.951 56.400 -0.025 0.000 0.824 101 E CB 0.045 29.725 29.700 -0.033 0.000 0.756 101 E HN 0.261 nan 8.360 nan 0.000 0.477 102 L N 1.143 122.344 121.223 -0.037 0.000 2.109 102 L HA -0.079 4.262 4.340 0.002 0.000 0.207 102 L C 2.178 179.024 176.870 -0.039 0.000 1.086 102 L CA 1.460 56.274 54.840 -0.043 0.000 0.760 102 L CB -0.261 41.767 42.059 -0.052 0.000 0.910 102 L HN -0.020 nan 8.230 nan 0.000 0.437 103 R N -0.527 119.951 120.500 -0.038 0.000 2.096 103 R HA -0.191 4.151 4.340 0.002 0.000 0.240 103 R C 2.216 178.501 176.300 -0.025 0.000 1.139 103 R CA 1.650 57.730 56.100 -0.033 0.000 0.952 103 R CB -0.710 29.571 30.300 -0.031 0.000 0.854 103 R HN 0.525 nan 8.270 nan 0.000 0.436 104 A N 0.198 123.005 122.820 -0.021 0.000 1.969 104 A HA -0.097 4.224 4.320 0.002 0.000 0.218 104 A C 1.845 179.421 177.584 -0.015 0.000 1.169 104 A CA 1.151 53.178 52.037 -0.015 0.000 0.635 104 A CB -0.066 18.927 19.000 -0.012 0.000 0.810 104 A HN 0.113 nan 8.150 nan 0.000 0.445 105 L N -2.247 118.964 121.223 -0.019 0.000 2.408 105 L HA 0.381 4.723 4.340 0.002 0.000 0.215 105 L C 1.269 178.129 176.870 -0.016 0.000 1.081 105 L CA 1.338 56.169 54.840 -0.015 0.000 0.840 105 L CB 0.057 42.106 42.059 -0.017 0.000 1.002 105 L HN 0.358 nan 8.230 nan 0.000 0.468 106 A N -1.254 121.552 122.820 -0.024 0.000 3.455 106 A HA 0.418 4.739 4.320 0.002 0.000 0.225 106 A C -1.821 175.743 177.584 -0.034 0.000 1.052 106 A CA -0.426 51.593 52.037 -0.030 0.000 1.005 106 A CB -0.151 18.827 19.000 -0.037 0.000 1.318 106 A HN -0.013 nan 8.150 nan 0.000 0.639 107 P HA -0.225 nan 4.420 nan 0.000 0.217 107 P C 0.444 177.725 177.300 -0.032 0.000 1.151 107 P CA 1.470 64.553 63.100 -0.029 0.000 0.849 107 P CB 0.205 31.892 31.700 -0.022 0.000 0.787 108 D N -0.901 119.480 120.400 -0.032 0.000 2.347 108 D HA 0.034 4.675 4.640 0.002 0.000 0.213 108 D C 1.539 177.813 176.300 -0.044 0.000 0.985 108 D CA 0.624 54.604 54.000 -0.034 0.000 0.879 108 D CB 0.115 40.897 40.800 -0.030 0.000 0.919 108 D HN 0.271 nan 8.370 nan 0.000 0.526 109 L N 0.643 121.835 121.223 -0.051 0.000 2.693 109 L HA 0.104 4.446 4.340 0.002 0.000 0.235 109 L C 2.058 178.888 176.870 -0.067 0.000 1.127 109 L CA 0.076 54.876 54.840 -0.067 0.000 0.914 109 L CB 0.071 42.081 42.059 -0.080 0.000 1.193 109 L HN -0.132 nan 8.230 nan 0.000 0.502 110 E N 1.147 121.313 120.200 -0.058 0.000 2.209 110 E HA -0.247 4.105 4.350 0.002 0.000 0.196 110 E C 1.885 178.448 176.600 -0.062 0.000 0.993 110 E CA 1.148 57.511 56.400 -0.061 0.000 0.819 110 E CB 0.147 29.813 29.700 -0.056 0.000 0.745 110 E HN 0.498 nan 8.360 nan 0.000 0.477 111 R N -0.086 120.384 120.500 -0.051 0.000 2.148 111 R HA 0.038 4.379 4.340 0.002 0.000 0.223 111 R C 1.070 177.350 176.300 -0.034 0.000 1.088 111 R CA 0.805 56.885 56.100 -0.032 0.000 0.985 111 R CB -0.272 30.012 30.300 -0.026 0.000 0.880 111 R HN 0.263 nan 8.270 nan 0.000 0.451 112 L N 1.669 122.848 121.223 -0.073 0.000 3.597 112 L HA -0.254 4.088 4.340 0.002 0.000 0.440 112 L C 0.068 176.827 176.870 -0.185 0.000 1.277 112 L CA -0.017 54.758 54.840 -0.109 0.000 0.852 112 L CB -1.057 40.964 42.059 -0.063 0.000 1.708 112 L HN 0.192 nan 8.230 nan 0.000 0.885 113 D N 0.095 120.403 120.400 -0.152 0.000 2.271 113 D HA 0.097 4.738 4.640 0.002 0.000 0.206 113 D C 1.375 177.587 176.300 -0.146 0.000 0.967 113 D CA 0.288 54.187 54.000 -0.169 0.000 0.867 113 D CB 0.241 40.984 40.800 -0.095 0.000 0.960 113 D HN 0.280 nan 8.370 nan 0.000 0.509 114 L N 0.701 121.839 121.223 -0.143 0.000 3.737 114 L HA -0.234 4.107 4.340 0.002 0.000 0.418 114 L C 1.405 178.239 176.870 -0.060 0.000 1.216 114 L CA 0.352 55.104 54.840 -0.146 0.000 0.915 114 L CB -2.662 39.289 42.059 -0.180 0.000 1.834 114 L HN -0.113 nan 8.230 nan 0.000 0.943 115 S N -1.853 113.818 115.700 -0.047 0.000 2.425 115 S HA 0.176 4.648 4.470 0.002 0.000 0.225 115 S C 1.355 175.956 174.600 0.002 0.000 1.024 115 S CA 0.425 58.618 58.200 -0.010 0.000 0.951 115 S CB 0.074 63.265 63.200 -0.016 0.000 0.796 115 S HN 0.742 nan 8.310 nan 0.000 0.498 116 G N 2.641 111.429 108.800 -0.021 0.000 2.432 116 G HA2 0.296 4.257 3.960 0.002 0.000 0.239 116 G HA3 0.296 4.257 3.960 0.002 0.000 0.239 116 G C -1.945 172.962 174.900 0.011 0.000 1.291 116 G CA -0.876 44.216 45.100 -0.013 0.000 0.863 116 G HN 0.150 nan 8.290 nan 0.000 0.560 117 P HA 0.081 nan 4.420 nan 0.000 0.236 117 P C 0.820 178.166 177.300 0.077 0.000 1.177 117 P CA 0.779 63.932 63.100 0.090 0.000 0.773 117 P CB 0.628 32.370 31.700 0.070 0.000 0.878 118 E N -0.797 119.409 120.200 0.010 0.000 2.624 118 E HA 0.038 4.390 4.350 0.002 0.000 0.210 118 E C 0.335 176.880 176.600 -0.092 0.000 0.997 118 E CA -0.048 56.343 56.400 -0.016 0.000 0.999 118 E CB 0.152 29.851 29.700 -0.001 0.000 1.040 118 E HN 0.161 nan 8.360 nan 0.000 0.469 119 D N 0.656 120.967 120.400 -0.148 0.000 2.117 119 D HA -0.135 4.507 4.640 0.002 0.000 0.197 119 D C 1.977 178.078 176.300 -0.331 0.000 0.987 119 D CA 0.956 54.828 54.000 -0.212 0.000 0.829 119 D CB 0.087 40.753 40.800 -0.223 0.000 0.961 119 D HN 0.033 nan 8.370 nan 0.000 0.460 120 V N 1.261 120.855 119.914 -0.534 0.000 2.307 120 V HA -0.185 3.937 4.120 0.002 0.000 0.245 120 V C 2.513 178.291 176.094 -0.526 0.000 1.045 120 V CA 1.668 63.551 62.300 -0.695 0.000 1.024 120 V CB -0.823 30.346 31.823 -1.091 0.000 0.651 120 V HN 0.180 nan 8.190 nan 0.000 0.449 121 A N 0.026 122.699 122.820 -0.246 0.000 1.908 121 A HA -0.309 4.012 4.320 0.002 0.000 0.218 121 A C 2.197 179.760 177.584 -0.034 0.000 1.181 121 A CA 2.328 54.329 52.037 -0.059 0.000 0.627 121 A CB -0.529 18.477 19.000 0.010 0.000 0.818 121 A HN 0.618 nan 8.150 nan 0.000 0.445 122 E N -0.015 120.138 120.200 -0.077 0.000 2.051 122 E HA -0.138 4.214 4.350 0.002 0.000 0.192 122 E C 1.871 178.450 176.600 -0.035 0.000 0.991 122 E CA 1.289 57.661 56.400 -0.046 0.000 0.799 122 E CB -0.361 29.301 29.700 -0.063 0.000 0.748 122 E HN 0.578 nan 8.360 nan 0.000 0.449 123 L N 0.149 121.312 121.223 -0.099 0.000 2.012 123 L HA -0.248 4.093 4.340 0.002 0.000 0.210 123 L C 2.629 179.554 176.870 0.092 0.000 1.073 123 L CA 1.497 56.300 54.840 -0.062 0.000 0.748 123 L CB -0.628 41.334 42.059 -0.161 0.000 0.891 123 L HN 0.335 nan 8.230 nan 0.000 0.431 124 H N -0.649 118.459 119.070 0.065 0.000 2.353 124 H HA -0.152 4.406 4.556 0.003 0.000 0.300 124 H C 2.325 177.721 175.328 0.114 0.000 1.090 124 H CA 1.430 57.586 56.048 0.179 0.000 1.327 124 H CB -0.241 29.600 29.762 0.131 0.000 1.383 124 H HN 0.235 nan 8.280 nan 0.000 0.508 125 R N 0.333 120.939 120.500 0.176 0.000 2.070 125 R HA -0.131 4.211 4.340 0.002 0.000 0.233 125 R C 2.382 178.730 176.300 0.081 0.000 1.137 125 R CA 2.172 58.327 56.100 0.091 0.000 0.945 125 R CB -0.175 30.158 30.300 0.055 0.000 0.845 125 R HN 0.506 nan 8.270 nan 0.000 0.430 126 T N -1.250 113.347 114.554 0.071 0.000 2.851 126 T HA -0.017 4.335 4.350 0.002 0.000 0.262 126 T C 2.075 176.816 174.700 0.069 0.000 1.043 126 T CA 1.115 63.245 62.100 0.051 0.000 1.140 126 T CB -0.324 68.557 68.868 0.023 0.000 0.872 126 T HN 0.223 nan 8.240 nan 0.000 0.446 127 I N 2.333 122.965 120.570 0.103 0.000 2.113 127 I HA -0.082 4.090 4.170 0.002 0.000 0.238 127 I C 3.311 179.547 176.117 0.198 0.000 1.070 127 I CA 1.265 62.637 61.300 0.119 0.000 1.332 127 I CB -0.908 37.151 38.000 0.097 0.000 1.044 127 I HN 0.336 nan 8.210 nan 0.000 0.402 128 A N 1.019 124.019 122.820 0.301 0.000 1.927 128 A HA -0.292 4.030 4.320 0.002 0.000 0.220 128 A C 2.522 180.171 177.584 0.109 0.000 1.185 128 A CA 2.524 54.669 52.037 0.181 0.000 0.639 128 A CB -0.996 17.982 19.000 -0.036 0.000 0.820 128 A HN 0.503 nan 8.150 nan 0.000 0.451 129 A N -0.841 122.027 122.820 0.081 0.000 1.930 129 A HA -0.028 4.294 4.320 0.002 0.000 0.217 129 A C 2.487 180.108 177.584 0.062 0.000 1.175 129 A CA 2.115 54.186 52.037 0.056 0.000 0.627 129 A CB -0.947 18.078 19.000 0.041 0.000 0.815 129 A HN 0.816 nan 8.150 nan 0.000 0.443 130 S N -0.179 115.559 115.700 0.064 0.000 2.353 130 S HA -0.068 4.403 4.470 0.002 0.000 0.222 130 S C 1.148 175.795 174.600 0.080 0.000 1.035 130 S CA 0.965 59.197 58.200 0.055 0.000 1.025 130 S CB -0.796 62.423 63.200 0.032 0.000 0.902 130 S HN 0.423 nan 8.310 nan 0.000 0.440 131 L N 0.469 121.760 121.223 0.113 0.000 2.394 131 L HA 0.226 4.568 4.340 0.002 0.000 0.229 131 L C 1.768 178.730 176.870 0.153 0.000 1.225 131 L CA 0.168 55.123 54.840 0.192 0.000 0.829 131 L CB -0.335 41.904 42.059 0.299 0.000 1.195 131 L HN 0.454 nan 8.230 nan 0.000 0.548 132 S N -1.796 113.998 115.700 0.156 0.000 1.411 132 S HA -0.283 4.188 4.470 0.002 0.000 0.245 132 S C 1.624 176.265 174.600 0.068 0.000 0.674 132 S CA 1.441 59.696 58.200 0.091 0.000 1.197 132 S CB -0.918 62.321 63.200 0.065 0.000 1.384 132 S HN 0.689 nan 8.310 nan 0.000 0.504 133 R N 1.005 121.545 120.500 0.066 0.000 2.117 133 R HA -0.082 4.260 4.340 0.002 0.000 0.243 133 R C 2.317 178.649 176.300 0.053 0.000 1.143 133 R CA 1.585 57.716 56.100 0.051 0.000 0.968 133 R CB -0.591 29.737 30.300 0.047 0.000 0.863 133 R HN 0.612 nan 8.270 nan 0.000 0.444 134 G N 0.165 109.009 108.800 0.075 0.000 2.920 134 G HA2 -0.064 3.897 3.960 0.002 0.000 0.208 134 G HA3 -0.064 3.897 3.960 0.002 0.000 0.208 134 G C -0.199 174.735 174.900 0.058 0.000 1.159 134 G CA -0.146 44.998 45.100 0.072 0.000 0.784 134 G HN 0.151 nan 8.290 nan 0.000 0.535 135 D N 0.371 120.801 120.400 0.051 0.000 2.348 135 D HA 0.547 5.189 4.640 0.002 0.000 0.249 135 D C 0.897 177.205 176.300 0.014 0.000 1.110 135 D CA 0.784 54.802 54.000 0.030 0.000 0.967 135 D CB 1.585 42.405 40.800 0.034 0.000 1.139 135 D HN 0.410 nan 8.370 nan 0.000 0.466 136 A N 0.000 122.820 122.820 -0.000 0.000 2.254 136 A HA 0.000 4.321 4.320 0.002 0.000 0.244 136 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 136 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 136 A HN 0.000 nan 8.150 nan 0.000 0.486