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 3hm0_1_C DATA FIRST_RESID 14 DATA SEQUENCE AFHDFQARVY VADTDFSGVV YHARYLEFFE RGRSEFLRDT GFNNTLLASG DATA SEQUENCE VEGEKLFFVV RHMEINFSRP AQIDNLLTIK TRISRLQGAR FFMEQYILHG DATA SEQUENCE ESMLVTAKVE IALINEEGKP RRLP 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 14 A HA 0.000 nan 4.320 nan 0.000 0.244 14 A C 0.000 177.596 177.584 0.019 0.000 1.274 14 A CA 0.000 51.974 52.037 -0.105 0.000 0.836 14 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 15 F N 2.269 122.330 119.950 0.184 0.000 2.472 15 F HA 0.319 4.845 4.527 -0.001 0.000 0.364 15 F C 1.193 177.134 175.800 0.235 0.000 1.090 15 F CA 0.721 58.872 58.000 0.251 0.000 1.188 15 F CB 0.413 39.515 39.000 0.170 0.000 1.105 15 F HN 0.367 nan 8.300 nan 0.000 0.536 16 H N 2.759 122.100 119.070 0.452 0.000 2.610 16 H HA 0.155 4.710 4.556 -0.001 0.000 0.336 16 H C -0.723 174.815 175.328 0.351 0.000 1.087 16 H CA -0.477 55.776 56.048 0.342 0.000 1.405 16 H CB 1.097 31.060 29.762 0.336 0.000 1.460 16 H HN 0.482 nan 8.280 nan 0.000 0.538 17 D N 2.211 122.817 120.400 0.344 0.000 2.163 17 D HA 0.280 4.920 4.640 -0.001 0.000 0.248 17 D C -0.832 175.695 176.300 0.379 0.000 1.035 17 D CA -0.139 54.033 54.000 0.287 0.000 0.872 17 D CB 1.344 42.238 40.800 0.157 0.000 1.183 17 D HN 0.289 nan 8.370 nan 0.000 0.445 18 F N 0.870 120.919 119.950 0.165 0.000 2.596 18 F HA 0.274 4.801 4.527 -0.000 0.000 0.311 18 F C -1.112 174.755 175.800 0.111 0.000 1.116 18 F CA -0.585 57.502 58.000 0.146 0.000 0.957 18 F CB 1.574 40.681 39.000 0.178 0.000 1.250 18 F HN 0.109 nan 8.300 nan 0.000 0.444 19 Q N 3.874 123.250 119.800 -0.708 0.000 2.282 19 Q HA 0.817 5.156 4.340 -0.001 0.000 0.260 19 Q C -1.169 174.567 176.000 -0.440 0.000 0.964 19 Q CA -1.090 54.453 55.803 -0.433 0.000 0.880 19 Q CB 2.141 30.698 28.738 -0.301 0.000 1.286 19 Q HN 0.733 nan 8.270 nan 0.000 0.445 20 A N 2.259 125.003 122.820 -0.126 0.000 2.435 20 A HA 0.735 5.054 4.320 -0.001 0.000 0.304 20 A C -1.210 176.343 177.584 -0.052 0.000 1.064 20 A CA -0.715 51.348 52.037 0.044 0.000 0.727 20 A CB 1.618 20.799 19.000 0.302 0.000 1.284 20 A HN 0.687 nan 8.150 nan 0.000 0.415 21 R N 0.969 121.480 120.500 0.019 0.000 2.474 21 R HA 0.606 4.945 4.340 -0.001 0.000 0.295 21 R C -1.390 174.772 176.300 -0.230 0.000 0.980 21 R CA -0.266 55.731 56.100 -0.172 0.000 0.934 21 R CB 1.337 31.493 30.300 -0.239 0.000 1.101 21 R HN 0.463 nan 8.270 nan 0.000 0.469 22 V N 6.082 125.794 119.914 -0.337 0.000 2.408 22 V HA 0.278 4.397 4.120 -0.001 0.000 0.267 22 V C -0.552 175.318 176.094 -0.373 0.000 1.047 22 V CA -0.086 62.096 62.300 -0.195 0.000 0.937 22 V CB 0.101 31.823 31.823 -0.168 0.000 0.999 22 V HN 0.650 nan 8.190 nan 0.000 0.472 23 Y N 2.647 123.003 120.300 0.093 0.000 2.618 23 Y HA 0.395 4.944 4.550 -0.001 0.000 0.326 23 Y C 1.272 177.198 175.900 0.042 0.000 1.168 23 Y CA -0.690 57.443 58.100 0.054 0.000 1.269 23 Y CB 1.056 39.547 38.460 0.051 0.000 1.388 23 Y HN 0.238 nan 8.280 nan 0.000 0.528 24 V N 0.411 120.450 119.914 0.209 0.000 2.407 24 V HA -0.306 3.814 4.120 -0.001 0.000 0.248 24 V C 2.134 178.282 176.094 0.090 0.000 1.055 24 V CA 2.149 64.515 62.300 0.111 0.000 1.049 24 V CB -1.298 30.577 31.823 0.086 0.000 0.662 24 V HN 0.958 nan 8.190 nan 0.000 0.455 25 A N 0.001 122.882 122.820 0.101 0.000 1.958 25 A HA -0.296 4.023 4.320 -0.001 0.000 0.221 25 A C 1.893 179.505 177.584 0.047 0.000 1.178 25 A CA 2.212 54.281 52.037 0.054 0.000 0.642 25 A CB -0.552 18.473 19.000 0.042 0.000 0.816 25 A HN 0.580 nan 8.150 nan 0.000 0.453 26 D N -0.496 119.959 120.400 0.092 0.000 2.355 26 D HA 0.015 4.654 4.640 -0.001 0.000 0.218 26 D C 1.030 177.379 176.300 0.082 0.000 1.004 26 D CA 1.151 55.202 54.000 0.086 0.000 0.880 26 D CB -0.136 40.777 40.800 0.188 0.000 0.911 26 D HN 0.640 nan 8.370 nan 0.000 0.528 27 T N -0.841 113.758 114.554 0.076 0.000 2.936 27 T HA 0.463 4.813 4.350 -0.001 0.000 0.282 27 T C -0.259 174.501 174.700 0.099 0.000 1.003 27 T CA -0.886 61.266 62.100 0.087 0.000 1.005 27 T CB 2.545 71.455 68.868 0.069 0.000 1.097 27 T HN -0.088 nan 8.240 nan 0.000 0.532 28 D N -0.757 119.736 120.400 0.155 0.000 2.687 28 D HA 0.263 4.903 4.640 -0.001 0.000 0.264 28 D C 0.812 177.284 176.300 0.286 0.000 1.091 28 D CA -1.473 52.640 54.000 0.189 0.000 1.123 28 D CB 0.165 41.135 40.800 0.283 0.000 1.407 28 D HN 0.625 nan 8.370 nan 0.000 0.591 29 F N -0.826 119.128 119.950 0.007 0.000 2.664 29 F HA 0.028 4.554 4.527 -0.001 0.000 0.297 29 F C 1.236 177.048 175.800 0.019 0.000 1.164 29 F CA 0.497 58.501 58.000 0.006 0.000 1.472 29 F CB -0.085 38.912 39.000 -0.005 0.000 1.108 29 F HN 0.210 nan 8.300 nan 0.000 0.596 30 S N -0.512 115.165 115.700 -0.038 0.000 2.540 30 S HA 0.489 4.958 4.470 -0.001 0.000 0.218 30 S C 1.465 176.018 174.600 -0.078 0.000 0.977 30 S CA 0.267 58.326 58.200 -0.235 0.000 0.918 30 S CB 0.328 63.430 63.200 -0.163 0.000 0.806 30 S HN 0.797 nan 8.310 nan 0.000 0.496 31 G N 0.358 109.158 108.800 0.000 0.000 2.238 31 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.217 31 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.217 31 G C 0.123 175.040 174.900 0.029 0.000 0.996 31 G CA 0.048 45.153 45.100 0.007 0.000 0.632 31 G HN 1.539 nan 8.290 nan 0.000 0.503 32 V N -1.445 118.503 119.914 0.057 0.000 3.113 32 V HA 0.886 5.005 4.120 -0.001 0.000 0.316 32 V C 1.055 177.197 176.094 0.081 0.000 1.125 32 V CA -1.113 61.227 62.300 0.066 0.000 1.026 32 V CB 1.684 33.561 31.823 0.090 0.000 1.080 32 V HN 0.649 nan 8.190 nan 0.000 0.444 33 V N 2.241 122.177 119.914 0.036 0.000 2.584 33 V HA -0.037 4.083 4.120 -0.001 0.000 0.303 33 V C 0.220 176.311 176.094 -0.005 0.000 1.035 33 V CA 0.416 62.681 62.300 -0.059 0.000 1.172 33 V CB -0.703 30.907 31.823 -0.354 0.000 0.896 33 V HN 0.866 nan 8.190 nan 0.000 0.486 34 Y N 6.682 126.943 120.300 -0.065 0.000 2.597 34 Y HA -0.012 4.537 4.550 -0.001 0.000 0.336 34 Y C 1.883 177.769 175.900 -0.024 0.000 1.216 34 Y CA -0.092 58.009 58.100 0.002 0.000 1.463 34 Y CB 0.431 38.881 38.460 -0.016 0.000 1.303 34 Y HN 0.823 nan 8.280 nan 0.000 0.576 35 H N 3.754 122.383 119.070 -0.735 0.000 2.387 35 H HA -0.114 4.441 4.556 -0.001 0.000 0.299 35 H C 1.651 176.898 175.328 -0.134 0.000 1.090 35 H CA 1.477 57.286 56.048 -0.398 0.000 1.332 35 H CB -0.875 28.416 29.762 -0.786 0.000 1.386 35 H HN 0.680 nan 8.280 nan 0.000 0.516 36 A N 2.178 124.350 122.820 -1.080 0.000 2.019 36 A HA -0.107 4.213 4.320 -0.001 0.000 0.219 36 A C 2.461 179.977 177.584 -0.113 0.000 1.164 36 A CA 0.891 52.653 52.037 -0.459 0.000 0.644 36 A CB -0.332 18.432 19.000 -0.393 0.000 0.805 36 A HN 0.261 nan 8.150 nan 0.000 0.449 37 R N -1.237 119.191 120.500 -0.120 0.000 2.193 37 R HA -0.123 4.216 4.340 -0.001 0.000 0.229 37 R C 1.609 177.867 176.300 -0.070 0.000 1.110 37 R CA 1.151 57.167 56.100 -0.140 0.000 0.988 37 R CB -0.830 29.386 30.300 -0.141 0.000 0.871 37 R HN 0.706 nan 8.270 nan 0.000 0.458 38 Y N 0.792 121.201 120.300 0.183 0.000 2.274 38 Y HA -0.159 4.390 4.550 -0.001 0.000 0.290 38 Y C 2.211 178.136 175.900 0.042 0.000 1.145 38 Y CA 0.694 58.897 58.100 0.171 0.000 1.203 38 Y CB -0.511 38.055 38.460 0.176 0.000 0.984 38 Y HN -0.109 nan 8.280 nan 0.000 0.533 39 L N 0.146 121.547 121.223 0.296 0.000 2.012 39 L HA -0.222 4.118 4.340 -0.001 0.000 0.210 39 L C 2.254 179.219 176.870 0.157 0.000 1.073 39 L CA 1.733 56.744 54.840 0.286 0.000 0.748 39 L CB -0.881 41.288 42.059 0.182 0.000 0.891 39 L HN 0.232 nan 8.230 nan 0.000 0.431 40 E N -1.013 119.184 120.200 -0.005 0.000 2.070 40 E HA -0.252 4.097 4.350 -0.001 0.000 0.197 40 E C 2.247 178.793 176.600 -0.091 0.000 1.004 40 E CA 1.535 57.863 56.400 -0.120 0.000 0.805 40 E CB -0.313 29.195 29.700 -0.320 0.000 0.744 40 E HN 0.358 nan 8.360 nan 0.000 0.451 41 F N 0.201 120.159 119.950 0.014 0.000 2.095 41 F HA -0.177 4.349 4.527 -0.001 0.000 0.298 41 F C 2.180 177.996 175.800 0.027 0.000 1.104 41 F CA 1.010 59.004 58.000 -0.010 0.000 1.232 41 F CB -0.700 38.242 39.000 -0.098 0.000 0.987 41 F HN -0.020 nan 8.300 nan 0.000 0.475 42 F N 0.418 120.533 119.950 0.275 0.000 2.126 42 F HA -0.184 4.343 4.527 -0.001 0.000 0.299 42 F C 2.559 178.413 175.800 0.089 0.000 1.096 42 F CA 1.489 59.579 58.000 0.150 0.000 1.255 42 F CB -1.146 37.903 39.000 0.082 0.000 0.997 42 F HN 0.077 nan 8.300 nan 0.000 0.479 43 E N 0.644 120.994 120.200 0.250 0.000 2.077 43 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 43 E C 2.365 179.029 176.600 0.106 0.000 0.989 43 E CA 1.142 57.620 56.400 0.130 0.000 0.800 43 E CB -0.051 29.698 29.700 0.083 0.000 0.746 43 E HN 0.383 nan 8.360 nan 0.000 0.452 44 R N -0.368 120.206 120.500 0.123 0.000 2.105 44 R HA -0.113 4.226 4.340 -0.001 0.000 0.239 44 R C 2.537 178.862 176.300 0.042 0.000 1.135 44 R CA 1.128 57.276 56.100 0.079 0.000 0.967 44 R CB -0.533 29.881 30.300 0.190 0.000 0.861 44 R HN 0.238 nan 8.270 nan 0.000 0.442 45 G N 1.109 110.019 108.800 0.184 0.000 2.421 45 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.216 45 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.216 45 G C 1.405 176.399 174.900 0.156 0.000 1.171 45 G CA 0.467 45.700 45.100 0.222 0.000 0.775 45 G HN 0.250 nan 8.290 nan 0.000 0.543 46 R N 0.316 120.879 120.500 0.105 0.000 2.073 46 R HA -0.020 4.320 4.340 -0.001 0.000 0.234 46 R C 2.991 179.329 176.300 0.062 0.000 1.134 46 R CA 1.436 57.551 56.100 0.026 0.000 0.952 46 R CB -0.502 29.764 30.300 -0.056 0.000 0.850 46 R HN 0.289 nan 8.270 nan 0.000 0.433 47 S N 0.706 116.430 115.700 0.041 0.000 2.368 47 S HA -0.110 4.359 4.470 -0.001 0.000 0.225 47 S C 1.727 176.332 174.600 0.008 0.000 1.030 47 S CA 1.133 59.358 58.200 0.041 0.000 0.999 47 S CB -0.059 63.153 63.200 0.021 0.000 0.844 47 S HN 0.287 nan 8.310 nan 0.000 0.459 48 E N 0.597 120.740 120.200 -0.094 0.000 2.072 48 E HA -0.068 4.281 4.350 -0.001 0.000 0.191 48 E C 1.718 178.327 176.600 0.016 0.000 0.985 48 E CA 0.550 56.849 56.400 -0.167 0.000 0.801 48 E CB -0.512 28.854 29.700 -0.558 0.000 0.750 48 E HN 0.562 nan 8.360 nan 0.000 0.452 49 F N 1.631 121.536 119.950 -0.075 0.000 2.043 49 F HA -0.299 4.227 4.527 -0.001 0.000 0.297 49 F C 2.313 178.035 175.800 -0.130 0.000 1.118 49 F CA 1.462 59.370 58.000 -0.153 0.000 1.202 49 F CB -0.290 38.615 39.000 -0.158 0.000 0.965 49 F HN 0.044 nan 8.300 nan 0.000 0.482 50 L N 1.068 122.428 121.223 0.228 0.000 2.012 50 L HA -0.215 4.124 4.340 -0.001 0.000 0.210 50 L C 2.550 179.478 176.870 0.097 0.000 1.073 50 L CA 2.048 56.994 54.840 0.176 0.000 0.748 50 L CB -0.910 41.282 42.059 0.222 0.000 0.891 50 L HN 0.205 nan 8.230 nan 0.000 0.431 51 R N -0.864 119.676 120.500 0.068 0.000 2.293 51 R HA -0.150 4.190 4.340 -0.001 0.000 0.219 51 R C 1.303 177.620 176.300 0.029 0.000 1.091 51 R CA 1.291 57.421 56.100 0.051 0.000 1.004 51 R CB -0.188 30.126 30.300 0.023 0.000 0.865 51 R HN 0.452 nan 8.270 nan 0.000 0.469 52 D N -0.746 119.638 120.400 -0.027 0.000 2.249 52 D HA -0.085 4.555 4.640 -0.001 0.000 0.205 52 D C 1.501 177.776 176.300 -0.041 0.000 0.962 52 D CA 1.524 55.505 54.000 -0.031 0.000 0.860 52 D CB 0.019 40.793 40.800 -0.042 0.000 0.955 52 D HN 0.321 nan 8.370 nan 0.000 0.505 53 T N -2.436 112.078 114.554 -0.067 0.000 3.284 53 T HA 0.247 4.596 4.350 -0.001 0.000 0.252 53 T C 1.667 176.445 174.700 0.130 0.000 1.144 53 T CA 0.797 62.894 62.100 -0.005 0.000 1.021 53 T CB -0.174 68.678 68.868 -0.026 0.000 0.984 53 T HN 0.193 nan 8.240 nan 0.000 0.545 54 G N 0.390 109.257 108.800 0.111 0.000 2.302 54 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.263 54 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.263 54 G C -0.058 174.923 174.900 0.136 0.000 0.995 54 G CA 0.275 45.445 45.100 0.118 0.000 0.622 54 G HN 0.565 nan 8.290 nan 0.000 0.538 55 F N 1.855 121.812 119.950 0.011 0.000 2.380 55 F HA 0.631 5.157 4.527 -0.001 0.000 0.319 55 F C 0.769 176.599 175.800 0.050 0.000 1.113 55 F CA -0.047 57.972 58.000 0.030 0.000 1.056 55 F CB 1.386 40.413 39.000 0.045 0.000 1.289 55 F HN 0.531 nan 8.300 nan 0.000 0.515 56 N N -0.962 117.844 118.700 0.176 0.000 3.243 56 N HA 0.222 4.961 4.740 -0.001 0.000 0.280 56 N C -0.324 175.291 175.510 0.173 0.000 1.545 56 N CA -0.700 52.447 53.050 0.161 0.000 0.854 56 N CB 0.234 38.763 38.487 0.070 0.000 1.612 56 N HN 0.253 nan 8.380 nan 0.000 0.577 57 N N -0.682 118.114 118.700 0.160 0.000 2.120 57 N HA -0.145 4.595 4.740 -0.001 0.000 0.188 57 N C 1.154 176.709 175.510 0.076 0.000 1.024 57 N CA 1.980 55.125 53.050 0.159 0.000 0.852 57 N CB -0.510 38.080 38.487 0.172 0.000 1.003 57 N HN 0.781 nan 8.380 nan 0.000 0.424 58 T N 0.772 115.353 114.554 0.045 0.000 2.867 58 T HA -0.039 4.311 4.350 -0.001 0.000 0.268 58 T C 1.828 176.502 174.700 -0.043 0.000 1.057 58 T CA 0.438 62.541 62.100 0.005 0.000 1.136 58 T CB -0.092 68.778 68.868 0.003 0.000 0.874 58 T HN -0.030 nan 8.240 nan 0.000 0.466 59 L N 0.504 121.690 121.223 -0.061 0.000 2.156 59 L HA 0.254 4.593 4.340 -0.001 0.000 0.208 59 L C 2.059 178.892 176.870 -0.061 0.000 1.095 59 L CA 1.207 55.969 54.840 -0.129 0.000 0.770 59 L CB -0.780 41.087 42.059 -0.321 0.000 0.914 59 L HN 0.254 nan 8.230 nan 0.000 0.439 60 L N -0.462 120.761 121.223 0.001 0.000 2.056 60 L HA -0.041 4.298 4.340 -0.001 0.000 0.207 60 L C 2.450 179.191 176.870 -0.216 0.000 1.078 60 L CA 1.857 56.664 54.840 -0.055 0.000 0.749 60 L CB -1.234 40.764 42.059 -0.101 0.000 0.901 60 L HN 0.282 nan 8.230 nan 0.000 0.433 61 A N -2.358 120.313 122.820 -0.250 0.000 2.206 61 A HA -0.029 4.290 4.320 -0.001 0.000 0.211 61 A C 2.372 179.833 177.584 -0.204 0.000 1.158 61 A CA 1.201 53.018 52.037 -0.368 0.000 0.761 61 A CB -0.373 18.472 19.000 -0.259 0.000 0.801 61 A HN 0.389 nan 8.150 nan 0.000 0.473 62 S N -1.020 114.601 115.700 -0.133 0.000 2.336 62 S HA 0.316 4.785 4.470 -0.001 0.000 0.216 62 S C 1.321 175.872 174.600 -0.082 0.000 1.032 62 S CA 1.150 59.297 58.200 -0.088 0.000 0.973 62 S CB -0.078 63.076 63.200 -0.076 0.000 0.888 62 S HN 1.528 nan 8.310 nan 0.000 0.455 63 G N 0.526 109.278 108.800 -0.079 0.000 2.414 63 G HA2 -0.107 3.853 3.960 -0.001 0.000 0.191 63 G HA3 -0.107 3.853 3.960 -0.001 0.000 0.191 63 G C 0.364 175.247 174.900 -0.027 0.000 1.082 63 G CA 0.125 45.190 45.100 -0.058 0.000 0.785 63 G HN 0.354 nan 8.290 nan 0.000 0.484 64 V N 0.058 119.971 119.914 -0.002 0.000 2.270 64 V HA 0.140 4.260 4.120 -0.001 0.000 0.245 64 V C 2.670 178.786 176.094 0.037 0.000 1.043 64 V CA 3.738 66.067 62.300 0.049 0.000 1.014 64 V CB -0.268 31.657 31.823 0.170 0.000 0.645 64 V HN 1.136 nan 8.190 nan 0.000 0.447 65 E N -0.912 119.299 120.200 0.018 0.000 2.396 65 E HA 0.088 4.437 4.350 -0.001 0.000 0.200 65 E C 2.028 178.620 176.600 -0.013 0.000 1.023 65 E CA 1.933 58.329 56.400 -0.007 0.000 0.857 65 E CB -0.969 28.710 29.700 -0.034 0.000 0.775 65 E HN 1.659 nan 8.360 nan 0.000 0.525 66 G N -0.482 108.308 108.800 -0.016 0.000 2.391 66 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.204 66 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.204 66 G C 0.443 175.326 174.900 -0.028 0.000 1.012 66 G CA 0.360 45.449 45.100 -0.018 0.000 0.651 66 G HN 0.939 nan 8.290 nan 0.000 0.494 67 E N 0.407 120.582 120.200 -0.042 0.000 2.355 67 E HA 0.700 5.050 4.350 -0.001 0.000 0.261 67 E C -0.849 175.693 176.600 -0.097 0.000 0.943 67 E CA -1.236 55.132 56.400 -0.054 0.000 0.806 67 E CB 1.162 30.837 29.700 -0.042 0.000 1.286 67 E HN 0.232 nan 8.360 nan 0.000 0.424 68 K N 1.599 121.927 120.400 -0.119 0.000 2.292 68 K HA 0.301 4.620 4.320 -0.001 0.000 0.290 68 K C -0.440 175.932 176.600 -0.380 0.000 1.083 68 K CA -0.066 56.080 56.287 -0.235 0.000 0.918 68 K CB 0.236 32.627 32.500 -0.182 0.000 1.089 68 K HN 0.291 nan 8.250 nan 0.000 0.473 69 L N 3.587 124.529 121.223 -0.468 0.000 2.334 69 L HA 0.548 4.887 4.340 -0.001 0.000 0.275 69 L C -0.544 175.883 176.870 -0.739 0.000 1.036 69 L CA -0.934 53.628 54.840 -0.463 0.000 0.807 69 L CB 0.579 42.456 42.059 -0.303 0.000 1.231 69 L HN 0.441 nan 8.230 nan 0.000 0.438 70 F N 0.550 120.396 119.950 -0.174 0.000 2.578 70 F HA 0.461 4.987 4.527 -0.001 0.000 0.311 70 F C -0.225 175.454 175.800 -0.201 0.000 1.094 70 F CA -0.597 57.313 58.000 -0.150 0.000 0.923 70 F CB 1.620 40.592 39.000 -0.047 0.000 1.230 70 F HN 0.075 nan 8.300 nan 0.000 0.450 71 F N 2.121 122.220 119.950 0.248 0.000 2.412 71 F HA 0.592 5.118 4.527 -0.001 0.000 0.348 71 F C 0.105 175.953 175.800 0.079 0.000 1.102 71 F CA -0.745 57.336 58.000 0.135 0.000 1.196 71 F CB 0.985 40.057 39.000 0.121 0.000 1.144 71 F HN 0.006 nan 8.300 nan 0.000 0.541 72 V N 3.707 123.752 119.914 0.218 0.000 2.709 72 V HA 0.335 4.454 4.120 -0.001 0.000 0.308 72 V C -0.713 175.373 176.094 -0.013 0.000 1.062 72 V CA -1.058 61.288 62.300 0.077 0.000 0.901 72 V CB 2.175 34.023 31.823 0.040 0.000 1.003 72 V HN 0.420 nan 8.190 nan 0.000 0.425 73 V N 6.037 125.927 119.914 -0.039 0.000 2.470 73 V HA 0.266 4.385 4.120 -0.001 0.000 0.276 73 V C 1.229 177.278 176.094 -0.075 0.000 1.040 73 V CA -0.186 62.060 62.300 -0.090 0.000 1.008 73 V CB 0.927 32.706 31.823 -0.075 0.000 0.990 73 V HN 0.798 nan 8.190 nan 0.000 0.477 74 R N 1.969 122.411 120.500 -0.096 0.000 2.128 74 R HA 0.208 4.547 4.340 -0.001 0.000 0.211 74 R C 0.454 176.773 176.300 0.030 0.000 1.067 74 R CA 0.585 56.657 56.100 -0.046 0.000 1.010 74 R CB -0.044 30.208 30.300 -0.080 0.000 0.922 74 R HN 0.853 nan 8.270 nan 0.000 0.457 75 H N -1.535 117.467 119.070 -0.114 0.000 3.046 75 H HA 0.585 5.140 4.556 -0.001 0.000 0.361 75 H C -1.523 173.753 175.328 -0.087 0.000 1.235 75 H CA -0.506 55.495 56.048 -0.077 0.000 1.146 75 H CB 1.744 31.472 29.762 -0.057 0.000 1.859 75 H HN -0.123 nan 8.280 nan 0.000 0.548 76 M N 3.096 122.421 119.600 -0.458 0.000 2.307 76 M HA 0.193 4.673 4.480 -0.001 0.000 0.279 76 M C -1.955 174.188 176.300 -0.262 0.000 1.080 76 M CA -0.355 54.797 55.300 -0.246 0.000 0.964 76 M CB 1.953 34.444 32.600 -0.182 0.000 1.825 76 M HN 0.776 nan 8.290 nan 0.000 0.489 77 E N 4.992 125.107 120.200 -0.142 0.000 2.185 77 E HA 0.653 5.002 4.350 -0.001 0.000 0.261 77 E C -1.869 174.637 176.600 -0.157 0.000 0.879 77 E CA -0.492 55.847 56.400 -0.102 0.000 0.756 77 E CB 1.350 31.039 29.700 -0.018 0.000 1.152 77 E HN 0.628 nan 8.360 nan 0.000 0.416 78 I N 3.795 124.272 120.570 -0.156 0.000 2.509 78 I HA 0.324 4.493 4.170 -0.001 0.000 0.293 78 I C -0.531 175.408 176.117 -0.297 0.000 1.020 78 I CA -0.896 60.225 61.300 -0.297 0.000 1.088 78 I CB 1.974 39.740 38.000 -0.389 0.000 1.267 78 I HN 0.455 nan 8.210 nan 0.000 0.430 79 N N 5.050 123.545 118.700 -0.341 0.000 2.476 79 N HA 0.447 5.186 4.740 -0.001 0.000 0.257 79 N C -1.483 173.836 175.510 -0.317 0.000 0.970 79 N CA -0.404 52.518 53.050 -0.214 0.000 0.938 79 N CB 0.605 39.033 38.487 -0.098 0.000 1.144 79 N HN 0.304 nan 8.380 nan 0.000 0.500 80 F N 2.598 122.527 119.950 -0.035 0.000 2.377 80 F HA 0.266 4.792 4.527 -0.001 0.000 0.360 80 F C 1.407 177.174 175.800 -0.055 0.000 1.147 80 F CA -0.366 57.587 58.000 -0.079 0.000 1.170 80 F CB 0.701 39.675 39.000 -0.044 0.000 1.339 80 F HN 0.499 nan 8.300 nan 0.000 0.552 81 S N 2.083 117.810 115.700 0.046 0.000 2.384 81 S HA 0.225 4.694 4.470 -0.001 0.000 0.217 81 S C 0.718 175.347 174.600 0.048 0.000 1.041 81 S CA 0.182 58.408 58.200 0.044 0.000 0.948 81 S CB 0.167 63.379 63.200 0.019 0.000 0.872 81 S HN 0.448 nan 8.310 nan 0.000 0.512 82 R N 1.236 121.755 120.500 0.031 0.000 2.803 82 R HA 0.537 4.876 4.340 -0.001 0.000 0.276 82 R C -3.048 173.290 176.300 0.063 0.000 0.978 82 R CA -2.104 54.023 56.100 0.045 0.000 0.939 82 R CB 1.414 31.738 30.300 0.039 0.000 1.179 82 R HN 0.192 nan 8.270 nan 0.000 0.472 83 P HA 0.297 nan 4.420 nan 0.000 0.285 83 P C -1.376 175.996 177.300 0.120 0.000 1.269 83 P CA -0.692 62.504 63.100 0.161 0.000 0.844 83 P CB 1.403 33.182 31.700 0.131 0.000 1.094 84 A N 2.305 125.235 122.820 0.184 0.000 2.310 84 A HA 0.482 4.801 4.320 -0.001 0.000 0.299 84 A C 0.054 177.613 177.584 -0.042 0.000 1.147 84 A CA -0.411 51.632 52.037 0.009 0.000 0.818 84 A CB 0.223 19.234 19.000 0.019 0.000 1.096 84 A HN 0.459 nan 8.150 nan 0.000 0.495 85 Q N 0.618 120.332 119.800 -0.143 0.000 2.193 85 Q HA 0.343 4.682 4.340 -0.001 0.000 0.246 85 Q C -0.255 175.673 176.000 -0.120 0.000 0.959 85 Q CA -1.029 54.711 55.803 -0.105 0.000 0.904 85 Q CB 1.444 30.115 28.738 -0.112 0.000 1.238 85 Q HN 0.710 nan 8.270 nan 0.000 0.469 86 I N 1.998 122.524 120.570 -0.074 0.000 2.821 86 I HA -0.194 3.975 4.170 -0.001 0.000 0.294 86 I C 0.422 176.471 176.117 -0.114 0.000 1.210 86 I CA 1.386 62.642 61.300 -0.074 0.000 1.430 86 I CB -0.304 37.677 38.000 -0.032 0.000 1.356 86 I HN 0.751 nan 8.210 nan 0.000 0.563 87 D N 3.285 123.585 120.400 -0.167 0.000 2.911 87 D HA -0.262 4.377 4.640 -0.001 0.000 0.199 87 D C 0.135 176.324 176.300 -0.185 0.000 1.041 87 D CA 1.288 55.172 54.000 -0.194 0.000 1.013 87 D CB -1.549 39.182 40.800 -0.115 0.000 1.093 87 D HN 0.849 nan 8.370 nan 0.000 0.431 88 N N 0.126 118.694 118.700 -0.220 0.000 2.407 88 N HA 0.196 4.935 4.740 -0.001 0.000 0.250 88 N C -0.208 175.187 175.510 -0.192 0.000 1.236 88 N CA -0.189 52.702 53.050 -0.265 0.000 0.879 88 N CB 0.515 38.687 38.487 -0.525 0.000 1.088 88 N HN 0.152 nan 8.380 nan 0.000 0.450 89 L N 4.243 125.426 121.223 -0.068 0.000 2.262 89 L HA 0.395 4.735 4.340 -0.001 0.000 0.288 89 L C -1.104 175.750 176.870 -0.026 0.000 1.035 89 L CA -0.170 54.631 54.840 -0.065 0.000 0.820 89 L CB 0.460 42.500 42.059 -0.032 0.000 1.204 89 L HN 0.386 nan 8.230 nan 0.000 0.424 90 L N 4.234 125.382 121.223 -0.125 0.000 2.343 90 L HA 0.570 4.909 4.340 -0.001 0.000 0.275 90 L C 0.166 176.982 176.870 -0.089 0.000 1.056 90 L CA -0.584 54.182 54.840 -0.123 0.000 0.804 90 L CB 1.688 43.569 42.059 -0.296 0.000 1.203 90 L HN 0.536 nan 8.230 nan 0.000 0.440 91 T N 3.087 117.616 114.554 -0.042 0.000 2.779 91 T HA 0.565 4.915 4.350 -0.001 0.000 0.280 91 T C -0.177 174.548 174.700 0.041 0.000 0.987 91 T CA -0.275 61.821 62.100 -0.008 0.000 0.966 91 T CB 0.983 69.845 68.868 -0.010 0.000 0.933 91 T HN 0.246 nan 8.240 nan 0.000 0.442 92 I N 3.582 124.225 120.570 0.123 0.000 2.312 92 I HA 0.363 4.532 4.170 -0.001 0.000 0.290 92 I C 0.250 176.529 176.117 0.271 0.000 1.008 92 I CA -0.614 60.814 61.300 0.215 0.000 1.226 92 I CB 1.023 39.204 38.000 0.302 0.000 1.371 92 I HN 0.289 nan 8.210 nan 0.000 0.468 93 K N 4.928 125.487 120.400 0.265 0.000 2.265 93 K HA 0.605 4.925 4.320 -0.001 0.000 0.267 93 K C -0.857 176.026 176.600 0.472 0.000 0.994 93 K CA -0.522 55.936 56.287 0.285 0.000 0.860 93 K CB 1.862 34.315 32.500 -0.079 0.000 1.099 93 K HN 0.475 nan 8.250 nan 0.000 0.448 94 T N 3.388 118.284 114.554 0.571 0.000 2.881 94 T HA 0.447 4.796 4.350 -0.001 0.000 0.290 94 T C -0.885 174.092 174.700 0.463 0.000 1.000 94 T CA -0.998 61.366 62.100 0.440 0.000 0.978 94 T CB 1.108 70.149 68.868 0.288 0.000 0.997 94 T HN 0.702 nan 8.240 nan 0.000 0.443 95 R N 2.002 122.636 120.500 0.225 0.000 2.774 95 R HA 0.677 5.016 4.340 -0.001 0.000 0.272 95 R C -1.456 174.771 176.300 -0.121 0.000 1.000 95 R CA -1.022 55.114 56.100 0.059 0.000 0.906 95 R CB 1.180 31.400 30.300 -0.133 0.000 1.227 95 R HN 0.482 nan 8.270 nan 0.000 0.468 96 I N 2.531 123.037 120.570 -0.107 0.000 2.416 96 I HA 0.045 4.215 4.170 -0.001 0.000 0.288 96 I C 1.091 177.214 176.117 0.010 0.000 1.051 96 I CA -0.169 61.108 61.300 -0.039 0.000 1.375 96 I CB 1.847 39.852 38.000 0.009 0.000 1.407 96 I HN 0.917 nan 8.210 nan 0.000 0.516 97 S N 5.697 121.422 115.700 0.041 0.000 2.483 97 S HA 0.301 4.770 4.470 -0.001 0.000 0.221 97 S C 0.752 175.365 174.600 0.021 0.000 1.030 97 S CA -0.201 58.007 58.200 0.015 0.000 0.925 97 S CB 0.428 63.626 63.200 -0.003 0.000 0.795 97 S HN 0.646 nan 8.310 nan 0.000 0.511 98 R N -0.473 120.090 120.500 0.105 0.000 2.663 98 R HA 0.627 4.966 4.340 -0.001 0.000 0.267 98 R C -2.207 174.254 176.300 0.270 0.000 1.038 98 R CA -0.626 55.545 56.100 0.118 0.000 0.886 98 R CB 1.440 31.721 30.300 -0.032 0.000 1.249 98 R HN 0.116 nan 8.270 nan 0.000 0.463 99 L N 1.051 122.394 121.223 0.201 0.000 2.301 99 L HA 0.468 4.808 4.340 -0.001 0.000 0.264 99 L C 0.511 177.506 176.870 0.208 0.000 1.016 99 L CA -0.504 54.474 54.840 0.229 0.000 0.821 99 L CB 1.782 43.913 42.059 0.120 0.000 1.346 99 L HN 0.516 nan 8.230 nan 0.000 0.429 100 Q N 0.444 120.365 119.800 0.202 0.000 2.081 100 Q HA 0.270 4.609 4.340 -0.001 0.000 0.220 100 Q C 1.100 177.163 176.000 0.105 0.000 0.775 100 Q CA 0.660 56.556 55.803 0.155 0.000 0.983 100 Q CB 1.706 30.555 28.738 0.185 0.000 1.188 100 Q HN 1.044 nan 8.270 nan 0.000 0.458 101 G N 0.935 109.797 108.800 0.103 0.000 2.336 101 G HA2 -0.386 3.573 3.960 -0.001 0.000 0.233 101 G HA3 -0.386 3.573 3.960 -0.001 0.000 0.233 101 G C 0.939 175.887 174.900 0.080 0.000 1.053 101 G CA 0.875 46.017 45.100 0.071 0.000 0.625 101 G HN 0.522 nan 8.290 nan 0.000 0.511 102 A N -0.344 122.529 122.820 0.089 0.000 1.970 102 A HA 0.592 4.911 4.320 -0.001 0.000 0.204 102 A C 1.322 178.973 177.584 0.111 0.000 1.325 102 A CA 0.821 52.909 52.037 0.085 0.000 0.767 102 A CB 0.295 19.324 19.000 0.049 0.000 0.949 102 A HN 0.278 nan 8.150 nan 0.000 0.481 103 R N 0.168 120.712 120.500 0.073 0.000 2.346 103 R HA 0.544 4.883 4.340 -0.001 0.000 0.311 103 R C -1.524 174.787 176.300 0.019 0.000 0.983 103 R CA -0.339 55.729 56.100 -0.053 0.000 0.880 103 R CB 0.958 31.158 30.300 -0.167 0.000 1.100 103 R HN 0.472 nan 8.270 nan 0.000 0.453 104 F N 0.327 120.143 119.950 -0.223 0.000 2.551 104 F HA 0.660 5.186 4.527 -0.001 0.000 0.316 104 F C -1.245 174.371 175.800 -0.306 0.000 1.089 104 F CA -1.571 56.339 58.000 -0.150 0.000 0.915 104 F CB 0.986 39.967 39.000 -0.032 0.000 1.186 104 F HN 0.173 nan 8.300 nan 0.000 0.456 105 F N 2.948 122.925 119.950 0.045 0.000 2.450 105 F HA 0.743 5.269 4.527 -0.001 0.000 0.332 105 F C -0.073 175.699 175.800 -0.047 0.000 1.093 105 F CA -0.952 57.009 58.000 -0.066 0.000 1.003 105 F CB 2.055 41.027 39.000 -0.047 0.000 1.151 105 F HN 0.413 nan 8.300 nan 0.000 0.474 106 M N 1.575 121.200 119.600 0.042 0.000 2.530 106 M HA 0.381 4.860 4.480 -0.001 0.000 0.307 106 M C -1.058 175.205 176.300 -0.062 0.000 1.161 106 M CA -0.574 54.697 55.300 -0.048 0.000 0.903 106 M CB 2.687 35.185 32.600 -0.170 0.000 1.711 106 M HN 0.560 nan 8.290 nan 0.000 0.451 107 E N 2.020 122.200 120.200 -0.034 0.000 2.166 107 E HA 0.422 4.772 4.350 -0.001 0.000 0.275 107 E C -1.222 175.356 176.600 -0.036 0.000 0.941 107 E CA -0.538 55.826 56.400 -0.059 0.000 0.784 107 E CB 1.854 31.614 29.700 0.101 0.000 1.115 107 E HN 0.484 nan 8.360 nan 0.000 0.399 108 Q N 1.859 121.455 119.800 -0.340 0.000 2.389 108 Q HA 0.466 4.805 4.340 -0.001 0.000 0.277 108 Q C -1.561 174.192 176.000 -0.412 0.000 1.082 108 Q CA -0.866 54.810 55.803 -0.211 0.000 0.810 108 Q CB 2.188 30.718 28.738 -0.346 0.000 1.374 108 Q HN 0.488 nan 8.270 nan 0.000 0.422 109 Y N 0.757 121.214 120.300 0.262 0.000 2.433 109 Y HA 0.498 5.047 4.550 -0.001 0.000 0.337 109 Y C -0.706 175.307 175.900 0.188 0.000 1.026 109 Y CA -0.552 57.651 58.100 0.172 0.000 1.037 109 Y CB 1.556 39.973 38.460 -0.072 0.000 1.245 109 Y HN 0.444 nan 8.280 nan 0.000 0.443 110 I N 5.223 125.941 120.570 0.246 0.000 2.382 110 I HA 0.415 4.585 4.170 -0.001 0.000 0.286 110 I C -1.271 174.862 176.117 0.027 0.000 1.002 110 I CA -0.600 60.729 61.300 0.047 0.000 1.135 110 I CB 1.078 38.984 38.000 -0.156 0.000 1.288 110 I HN 0.331 nan 8.210 nan 0.000 0.448 111 L N 5.589 126.822 121.223 0.017 0.000 2.354 111 L HA 0.424 4.763 4.340 -0.001 0.000 0.269 111 L C -0.065 176.836 176.870 0.052 0.000 1.005 111 L CA -0.511 54.340 54.840 0.019 0.000 0.819 111 L CB 1.404 43.454 42.059 -0.015 0.000 1.311 111 L HN 0.484 nan 8.230 nan 0.000 0.423 112 H N 1.880 120.918 119.070 -0.053 0.000 2.685 112 H HA 0.404 4.959 4.556 -0.001 0.000 0.286 112 H C 0.845 176.143 175.328 -0.051 0.000 1.102 112 H CA 0.428 56.442 56.048 -0.057 0.000 1.254 112 H CB 0.561 30.297 29.762 -0.044 0.000 1.397 112 H HN 0.788 nan 8.280 nan 0.000 0.473 113 G N 4.749 113.462 108.800 -0.144 0.000 2.677 113 G HA2 -0.399 3.560 3.960 -0.001 0.000 0.321 113 G HA3 -0.399 3.560 3.960 -0.001 0.000 0.321 113 G C 0.783 175.615 174.900 -0.113 0.000 1.181 113 G CA 0.761 45.754 45.100 -0.178 0.000 0.965 113 G HN 0.626 nan 8.290 nan 0.000 0.548 114 E N 0.714 120.842 120.200 -0.120 0.000 2.526 114 E HA 0.303 4.652 4.350 -0.001 0.000 0.208 114 E C 0.123 176.682 176.600 -0.068 0.000 0.997 114 E CA 0.341 56.687 56.400 -0.089 0.000 0.961 114 E CB 0.339 29.988 29.700 -0.083 0.000 1.030 114 E HN 0.348 nan 8.360 nan 0.000 0.483 115 S N 1.582 117.248 115.700 -0.055 0.000 2.474 115 S HA 0.172 4.641 4.470 -0.001 0.000 0.276 115 S C -0.028 174.575 174.600 0.004 0.000 1.227 115 S CA -0.415 57.775 58.200 -0.016 0.000 1.050 115 S CB 0.741 63.949 63.200 0.014 0.000 0.939 115 S HN 0.163 nan 8.310 nan 0.000 0.490 116 M N 4.640 124.238 119.600 -0.003 0.000 2.356 116 M HA 0.163 4.642 4.480 -0.001 0.000 0.348 116 M C 0.208 176.519 176.300 0.019 0.000 1.595 116 M CA 0.041 55.350 55.300 0.016 0.000 1.095 116 M CB -0.597 32.016 32.600 0.022 0.000 1.963 116 M HN 0.715 nan 8.290 nan 0.000 0.459 117 L N 4.111 125.338 121.223 0.006 0.000 2.349 117 L HA 0.326 4.666 4.340 -0.001 0.000 0.200 117 L C -0.092 176.705 176.870 -0.123 0.000 1.064 117 L CA -0.015 54.799 54.840 -0.043 0.000 0.821 117 L CB 0.037 42.066 42.059 -0.050 0.000 1.027 117 L HN 0.453 nan 8.230 nan 0.000 0.476 118 V N -0.450 119.385 119.914 -0.132 0.000 2.932 118 V HA 0.410 4.529 4.120 -0.001 0.000 0.307 118 V C -0.656 175.443 176.094 0.008 0.000 1.147 118 V CA -0.619 61.561 62.300 -0.200 0.000 0.951 118 V CB 2.114 33.630 31.823 -0.511 0.000 1.031 118 V HN 0.345 nan 8.190 nan 0.000 0.426 119 T N 0.796 115.295 114.554 -0.092 0.000 2.893 119 T HA 0.940 5.290 4.350 -0.001 0.000 0.293 119 T C -0.663 173.814 174.700 -0.373 0.000 1.027 119 T CA -0.270 61.690 62.100 -0.233 0.000 0.988 119 T CB 2.059 70.795 68.868 -0.221 0.000 1.043 119 T HN 1.544 nan 8.240 nan 0.000 0.461 120 A N 2.563 125.018 122.820 -0.608 0.000 2.515 120 A HA 0.792 5.111 4.320 -0.001 0.000 0.298 120 A C -0.914 176.386 177.584 -0.474 0.000 1.059 120 A CA -1.132 50.548 52.037 -0.595 0.000 0.698 120 A CB 1.470 19.916 19.000 -0.924 0.000 1.289 120 A HN 0.860 nan 8.150 nan 0.000 0.404 121 K N 1.006 121.232 120.400 -0.289 0.000 2.235 121 K HA 0.627 4.946 4.320 -0.001 0.000 0.266 121 K C -1.192 175.335 176.600 -0.122 0.000 0.980 121 K CA -0.585 55.607 56.287 -0.160 0.000 0.849 121 K CB 2.084 34.552 32.500 -0.052 0.000 1.098 121 K HN 0.404 nan 8.250 nan 0.000 0.445 122 V N 1.582 121.428 119.914 -0.114 0.000 2.531 122 V HA 0.294 4.414 4.120 -0.001 0.000 0.301 122 V C -0.456 175.546 176.094 -0.153 0.000 1.034 122 V CA -0.934 61.276 62.300 -0.151 0.000 0.865 122 V CB 1.581 33.260 31.823 -0.241 0.000 0.995 122 V HN 0.778 nan 8.190 nan 0.000 0.424 123 E N 4.679 124.762 120.200 -0.196 0.000 2.134 123 E HA 0.531 4.880 4.350 -0.001 0.000 0.278 123 E C -1.346 174.969 176.600 -0.476 0.000 0.959 123 E CA -0.563 55.553 56.400 -0.472 0.000 0.783 123 E CB 1.083 30.531 29.700 -0.420 0.000 1.095 123 E HN 0.572 nan 8.360 nan 0.000 0.399 124 I N 2.889 123.029 120.570 -0.716 0.000 2.474 124 I HA 0.538 4.707 4.170 -0.001 0.000 0.294 124 I C 0.116 175.858 176.117 -0.625 0.000 1.005 124 I CA -0.727 60.147 61.300 -0.709 0.000 1.113 124 I CB 1.232 38.561 38.000 -1.119 0.000 1.289 124 I HN 0.518 nan 8.210 nan 0.000 0.436 125 A N 5.751 128.419 122.820 -0.254 0.000 2.346 125 A HA 0.856 5.175 4.320 -0.001 0.000 0.313 125 A C -1.335 176.330 177.584 0.135 0.000 1.140 125 A CA -0.554 51.447 52.037 -0.061 0.000 0.826 125 A CB 1.783 20.753 19.000 -0.049 0.000 1.332 125 A HN 0.532 nan 8.150 nan 0.000 0.457 126 L N 1.126 122.432 121.223 0.139 0.000 2.333 126 L HA 0.762 5.101 4.340 -0.001 0.000 0.280 126 L C -0.633 176.254 176.870 0.027 0.000 1.004 126 L CA -0.421 54.458 54.840 0.065 0.000 0.820 126 L CB 1.016 43.102 42.059 0.044 0.000 1.247 126 L HN 0.655 nan 8.230 nan 0.000 0.416 127 I N 1.407 121.993 120.570 0.027 0.000 2.969 127 I HA 0.707 4.876 4.170 -0.001 0.000 0.307 127 I C -0.508 175.650 176.117 0.069 0.000 1.149 127 I CA -0.877 60.453 61.300 0.051 0.000 1.008 127 I CB 2.037 40.080 38.000 0.071 0.000 1.232 127 I HN 0.609 nan 8.210 nan 0.000 0.435 128 N N 1.855 120.592 118.700 0.061 0.000 2.495 128 N HA 0.332 5.071 4.740 -0.001 0.000 0.294 128 N C 0.903 176.513 175.510 0.166 0.000 1.276 128 N CA 0.169 53.257 53.050 0.064 0.000 0.973 128 N CB -0.172 38.326 38.487 0.018 0.000 1.143 128 N HN 0.810 nan 8.380 nan 0.000 0.589 129 E N -1.576 118.719 120.200 0.158 0.000 2.209 129 E HA -0.158 4.191 4.350 -0.001 0.000 0.196 129 E C 1.826 178.492 176.600 0.111 0.000 0.993 129 E CA 2.123 58.647 56.400 0.207 0.000 0.819 129 E CB -1.612 28.179 29.700 0.151 0.000 0.745 129 E HN 0.841 nan 8.360 nan 0.000 0.477 130 E N -0.982 119.261 120.200 0.072 0.000 2.371 130 E HA 0.345 4.694 4.350 -0.001 0.000 0.194 130 E C 1.993 178.612 176.600 0.032 0.000 1.012 130 E CA 1.204 57.628 56.400 0.041 0.000 0.860 130 E CB -0.490 29.227 29.700 0.029 0.000 0.811 130 E HN 1.571 nan 8.360 nan 0.000 0.502 131 G N -1.924 106.903 108.800 0.045 0.000 2.159 131 G HA2 0.131 4.090 3.960 -0.001 0.000 0.227 131 G HA3 0.131 4.090 3.960 -0.001 0.000 0.227 131 G C 0.600 175.516 174.900 0.026 0.000 0.986 131 G CA 0.886 46.004 45.100 0.030 0.000 0.651 131 G HN 1.342 nan 8.290 nan 0.000 0.523 132 K N 0.714 121.132 120.400 0.029 0.000 2.227 132 K HA 0.797 5.116 4.320 -0.001 0.000 0.280 132 K C -1.777 174.836 176.600 0.021 0.000 1.041 132 K CA -1.301 54.998 56.287 0.020 0.000 0.905 132 K CB 0.372 32.882 32.500 0.016 0.000 1.068 132 K HN 0.180 nan 8.250 nan 0.000 0.470 133 P HA 0.317 nan 4.420 nan 0.000 0.269 133 P C -0.170 177.138 177.300 0.014 0.000 1.211 133 P CA 0.183 63.293 63.100 0.017 0.000 0.781 133 P CB 0.587 32.295 31.700 0.014 0.000 0.877 134 R N -1.018 119.492 120.500 0.016 0.000 2.579 134 R HA 0.732 5.072 4.340 -0.001 0.000 0.260 134 R C -0.151 176.162 176.300 0.021 0.000 1.103 134 R CA -0.464 55.642 56.100 0.009 0.000 0.942 134 R CB -0.016 30.279 30.300 -0.008 0.000 1.251 134 R HN 0.663 nan 8.270 nan 0.000 0.450 135 R N 0.145 120.656 120.500 0.018 0.000 2.738 135 R HA 0.880 5.219 4.340 -0.001 0.000 0.268 135 R C 1.096 177.408 176.300 0.020 0.000 1.062 135 R CA 0.327 56.444 56.100 0.028 0.000 1.158 135 R CB -0.314 29.996 30.300 0.017 0.000 1.046 135 R HN 2.230 nan 8.270 nan 0.000 0.493 136 L N 2.609 123.850 121.223 0.030 0.000 2.367 136 L HA 0.648 4.987 4.340 -0.001 0.000 0.275 136 L C -0.827 176.012 176.870 -0.052 0.000 1.129 136 L CA -1.559 53.281 54.840 -0.001 0.000 0.839 136 L CB -0.251 41.803 42.059 -0.009 0.000 1.133 136 L HN 1.044 nan 8.230 nan 0.000 0.453 137 P HA 0.000 nan 4.420 nan 0.000 0.216 137 P CA 0.000 63.030 63.100 -0.117 0.000 0.800 137 P CB 0.000 31.627 31.700 -0.122 0.000 0.726