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 2o9a_1_D DATA FIRST_RESID 1 DATA SEQUENCE GHMSRNLLAI VHPILRNLME ESGETVNMAV LDQSDHEAII IDQVQCTHLM DATA SEQUENCE RMSAPIGGKL PMHASGAGKA FLAQLSEEQV TKLLHRKGLH AYTHATLVSP DATA SEQUENCE VHLKEDLAQT RKRGYSFDDE EHALGLRCLA ACIFDEHREP FAAISISGPI DATA SEQUENCE SRITDDRVTE FGAMVIKAAK EVTLAYGGMR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.993 3.960 0.055 0.000 0.244 1 G C 0.000 174.518 174.900 -0.637 0.000 0.946 1 G CA 0.000 44.938 45.100 -0.270 0.000 0.502 2 H N -0.671 117.911 119.070 -0.813 0.000 2.863 2 H HA 0.652 5.241 4.556 0.055 0.000 0.274 2 H C -1.062 174.035 175.328 -0.384 0.000 1.457 2 H CA -1.036 54.533 56.048 -0.798 0.000 1.151 2 H CB 0.479 30.090 29.762 -0.252 0.000 1.844 2 H HN 0.839 nan 8.280 nan 0.000 0.562 3 M N 0.958 120.324 119.600 -0.390 0.000 2.423 3 M HA 0.607 5.120 4.480 0.055 0.000 0.335 3 M C -0.496 175.416 176.300 -0.646 0.000 1.177 3 M CA -0.627 54.508 55.300 -0.275 0.000 1.038 3 M CB 1.696 34.256 32.600 -0.067 0.000 1.641 3 M HN 0.827 nan 8.290 nan 0.000 0.455 4 S N 0.598 116.158 115.700 -0.233 0.000 2.685 4 S HA -0.040 4.463 4.470 0.055 0.000 0.857 4 S C 0.097 174.700 174.600 0.005 0.000 0.752 4 S CA -0.387 57.802 58.200 -0.019 0.000 1.596 4 S CB -0.048 63.191 63.200 0.064 0.000 1.147 4 S HN 1.001 nan 8.310 nan 0.000 0.347 5 R N 3.582 124.090 120.500 0.014 0.000 2.075 5 R HA 0.049 4.422 4.340 0.055 0.000 0.232 5 R C 1.769 178.084 176.300 0.025 0.000 1.126 5 R CA 2.687 58.795 56.100 0.014 0.000 0.963 5 R CB -0.399 29.907 30.300 0.011 0.000 0.858 5 R HN 0.762 nan 8.270 nan 0.000 0.435 6 N N -0.379 118.340 118.700 0.032 0.000 2.309 6 N HA -0.115 4.657 4.740 0.055 0.000 0.182 6 N C 1.206 176.749 175.510 0.055 0.000 1.018 6 N CA 0.775 53.847 53.050 0.037 0.000 0.876 6 N CB -0.145 38.361 38.487 0.032 0.000 0.972 6 N HN 0.094 nan 8.380 nan 0.000 0.434 7 L N 0.618 121.883 121.223 0.071 0.000 2.044 7 L HA 0.105 4.477 4.340 0.055 0.000 0.205 7 L C 1.615 178.544 176.870 0.099 0.000 1.075 7 L CA 1.299 56.203 54.840 0.108 0.000 0.747 7 L CB -0.575 41.576 42.059 0.154 0.000 0.903 7 L HN 0.145 nan 8.230 nan 0.000 0.435 8 L N -0.446 120.821 121.223 0.073 0.000 2.079 8 L HA -0.198 4.175 4.340 0.055 0.000 0.210 8 L C 2.670 179.592 176.870 0.087 0.000 1.081 8 L CA 1.217 56.102 54.840 0.074 0.000 0.752 8 L CB -0.976 41.109 42.059 0.043 0.000 0.896 8 L HN 0.366 nan 8.230 nan 0.000 0.433 9 A N 0.311 123.170 122.820 0.065 0.000 1.908 9 A HA -0.197 4.155 4.320 0.055 0.000 0.218 9 A C 2.172 179.807 177.584 0.085 0.000 1.181 9 A CA 1.551 53.627 52.037 0.064 0.000 0.627 9 A CB -0.521 18.502 19.000 0.038 0.000 0.818 9 A HN 0.282 nan 8.150 nan 0.000 0.445 10 I N -0.197 120.420 120.570 0.078 0.000 2.226 10 I HA -0.166 4.037 4.170 0.055 0.000 0.245 10 I C 2.523 178.689 176.117 0.080 0.000 1.100 10 I CA 1.082 62.428 61.300 0.076 0.000 1.374 10 I CB -1.483 36.565 38.000 0.079 0.000 1.057 10 I HN 0.133 nan 8.210 nan 0.000 0.413 11 V N 0.424 120.394 119.914 0.092 0.000 2.343 11 V HA -0.316 3.837 4.120 0.055 0.000 0.247 11 V C 2.591 178.724 176.094 0.064 0.000 1.051 11 V CA 2.040 64.384 62.300 0.075 0.000 1.036 11 V CB -0.923 30.949 31.823 0.081 0.000 0.654 11 V HN 0.423 nan 8.190 nan 0.000 0.451 12 H N 0.840 119.923 119.070 0.022 0.000 2.289 12 H HA -0.114 4.476 4.556 0.056 0.000 0.296 12 H C -0.261 175.075 175.328 0.013 0.000 1.091 12 H CA 2.539 58.596 56.048 0.016 0.000 1.274 12 H CB -1.106 28.664 29.762 0.013 0.000 1.364 12 H HN 0.369 nan 8.280 nan 0.000 0.490 13 P HA -0.089 nan 4.420 nan 0.000 0.220 13 P C 1.382 178.653 177.300 -0.049 0.000 1.148 13 P CA 1.239 64.335 63.100 -0.006 0.000 0.803 13 P CB -0.009 31.714 31.700 0.038 0.000 0.782 14 I N -1.073 119.475 120.570 -0.036 0.000 2.226 14 I HA -0.231 3.972 4.170 0.055 0.000 0.245 14 I C 2.287 178.361 176.117 -0.072 0.000 1.100 14 I CA 1.342 62.619 61.300 -0.037 0.000 1.374 14 I CB -0.643 37.349 38.000 -0.012 0.000 1.057 14 I HN -0.114 nan 8.210 nan 0.000 0.413 15 L N -0.009 121.140 121.223 -0.124 0.000 2.046 15 L HA -0.197 4.176 4.340 0.055 0.000 0.208 15 L C 2.772 179.543 176.870 -0.165 0.000 1.077 15 L CA 1.374 56.121 54.840 -0.155 0.000 0.747 15 L CB -0.731 41.202 42.059 -0.210 0.000 0.896 15 L HN 0.174 nan 8.230 nan 0.000 0.432 16 R N 0.219 120.584 120.500 -0.225 0.000 2.094 16 R HA -0.167 4.206 4.340 0.055 0.000 0.239 16 R C 2.177 178.434 176.300 -0.071 0.000 1.137 16 R CA 1.769 57.784 56.100 -0.143 0.000 0.943 16 R CB -0.501 29.734 30.300 -0.109 0.000 0.850 16 R HN 0.438 nan 8.270 nan 0.000 0.433 17 N N 0.856 119.522 118.700 -0.057 0.000 2.166 17 N HA -0.164 4.609 4.740 0.055 0.000 0.186 17 N C 1.721 177.212 175.510 -0.032 0.000 1.019 17 N CA 0.882 53.911 53.050 -0.036 0.000 0.856 17 N CB -0.276 38.194 38.487 -0.028 0.000 0.993 17 N HN 0.104 nan 8.380 nan 0.000 0.426 18 L N 0.958 122.159 121.223 -0.036 0.000 2.093 18 L HA 0.021 4.393 4.340 0.055 0.000 0.208 18 L C 2.171 179.041 176.870 -0.001 0.000 1.085 18 L CA 1.303 56.131 54.840 -0.020 0.000 0.755 18 L CB -0.553 41.492 42.059 -0.023 0.000 0.904 18 L HN 0.117 nan 8.230 nan 0.000 0.435 19 M N -0.842 118.750 119.600 -0.012 0.000 2.080 19 M HA -0.194 4.319 4.480 0.055 0.000 0.260 19 M C 2.010 178.319 176.300 0.015 0.000 1.068 19 M CA 1.823 57.127 55.300 0.007 0.000 1.109 19 M CB -0.562 32.030 32.600 -0.013 0.000 1.342 19 M HN 0.318 nan 8.290 nan 0.000 0.405 20 E N 0.182 120.378 120.200 -0.006 0.000 2.072 20 E HA -0.217 4.166 4.350 0.055 0.000 0.191 20 E C 1.862 178.459 176.600 -0.005 0.000 0.985 20 E CA 1.322 57.716 56.400 -0.009 0.000 0.801 20 E CB -0.412 29.277 29.700 -0.018 0.000 0.750 20 E HN 0.671 nan 8.360 nan 0.000 0.452 21 E N 0.687 120.880 120.200 -0.011 0.000 2.072 21 E HA -0.128 4.255 4.350 0.055 0.000 0.191 21 E C 1.997 178.582 176.600 -0.024 0.000 0.985 21 E CA 1.468 57.852 56.400 -0.028 0.000 0.801 21 E CB 0.134 29.810 29.700 -0.041 0.000 0.750 21 E HN 0.173 nan 8.360 nan 0.000 0.452 22 S N -1.342 114.379 115.700 0.036 0.000 2.478 22 S HA 0.143 4.646 4.470 0.055 0.000 0.222 22 S C 1.667 176.407 174.600 0.234 0.000 1.008 22 S CA 0.675 58.959 58.200 0.140 0.000 0.928 22 S CB 0.440 63.810 63.200 0.283 0.000 0.781 22 S HN 0.481 nan 8.310 nan 0.000 0.518 23 G N 0.764 109.658 108.800 0.156 0.000 2.168 23 G HA2 -0.201 3.792 3.960 0.055 0.000 0.263 23 G HA3 -0.201 3.792 3.960 0.055 0.000 0.263 23 G C -0.148 174.909 174.900 0.260 0.000 0.977 23 G CA 0.569 45.794 45.100 0.208 0.000 0.659 23 G HN 0.576 nan 8.290 nan 0.000 0.533 24 E N -0.163 120.148 120.200 0.184 0.000 2.339 24 E HA 0.517 4.900 4.350 0.055 0.000 0.262 24 E C 0.070 176.714 176.600 0.072 0.000 0.934 24 E CA -0.529 55.946 56.400 0.126 0.000 0.802 24 E CB 0.717 30.439 29.700 0.038 0.000 1.275 24 E HN 0.065 nan 8.360 nan 0.000 0.427 25 T N 0.769 115.352 114.554 0.048 0.000 2.934 25 T HA 0.197 4.580 4.350 0.055 0.000 0.306 25 T C 0.078 174.784 174.700 0.009 0.000 1.042 25 T CA 0.037 62.151 62.100 0.024 0.000 1.145 25 T CB 0.188 69.066 68.868 0.016 0.000 0.982 25 T HN 0.093 nan 8.240 nan 0.000 0.544 26 V N 4.991 124.906 119.914 0.001 0.000 2.604 26 V HA 0.483 4.636 4.120 0.055 0.000 0.305 26 V C -0.132 175.956 176.094 -0.009 0.000 1.043 26 V CA -1.045 61.249 62.300 -0.009 0.000 0.888 26 V CB 2.082 33.893 31.823 -0.021 0.000 0.995 26 V HN 0.819 nan 8.190 nan 0.000 0.429 27 N N 3.555 122.250 118.700 -0.008 0.000 2.292 27 N HA 0.644 5.416 4.740 0.055 0.000 0.303 27 N C -1.001 174.506 175.510 -0.005 0.000 1.140 27 N CA -0.609 52.442 53.050 0.001 0.000 0.788 27 N CB 2.744 41.235 38.487 0.007 0.000 1.361 27 N HN 0.670 nan 8.380 nan 0.000 0.489 28 M N 1.557 121.162 119.600 0.009 0.000 2.321 28 M HA 0.667 5.180 4.480 0.055 0.000 0.315 28 M C -1.513 174.807 176.300 0.033 0.000 1.052 28 M CA -0.424 54.880 55.300 0.006 0.000 0.936 28 M CB 1.607 34.212 32.600 0.009 0.000 1.639 28 M HN 0.681 nan 8.290 nan 0.000 0.433 29 A N 3.637 126.490 122.820 0.055 0.000 2.469 29 A HA 0.867 5.219 4.320 0.055 0.000 0.299 29 A C -1.214 176.489 177.584 0.199 0.000 1.098 29 A CA -0.659 51.446 52.037 0.113 0.000 0.737 29 A CB 1.591 20.678 19.000 0.146 0.000 1.312 29 A HN 0.971 nan 8.150 nan 0.000 0.414 30 V N -0.809 119.184 119.914 0.131 0.000 3.019 30 V HA 0.852 5.005 4.120 0.055 0.000 0.317 30 V C -0.570 175.391 176.094 -0.222 0.000 1.094 30 V CA -0.979 61.364 62.300 0.072 0.000 1.000 30 V CB 1.486 33.336 31.823 0.045 0.000 1.060 30 V HN 1.024 nan 8.190 nan 0.000 0.443 31 L N 2.259 123.134 121.223 -0.579 0.000 2.292 31 L HA 0.535 4.908 4.340 0.055 0.000 0.284 31 L C -0.038 176.585 176.870 -0.412 0.000 1.065 31 L CA 0.303 54.665 54.840 -0.796 0.000 0.806 31 L CB 0.896 42.214 42.059 -1.235 0.000 1.175 31 L HN 0.927 nan 8.230 nan 0.000 0.431 32 D N 3.631 123.833 120.400 -0.329 0.000 2.352 32 D HA 0.033 4.706 4.640 0.055 0.000 0.245 32 D C 0.613 176.711 176.300 -0.337 0.000 1.224 32 D CA -0.107 53.752 54.000 -0.234 0.000 0.879 32 D CB 1.148 41.864 40.800 -0.139 0.000 1.057 32 D HN 0.544 nan 8.370 nan 0.000 0.491 33 Q N 1.499 121.114 119.800 -0.308 0.000 2.368 33 Q HA -0.085 4.287 4.340 0.055 0.000 0.210 33 Q C 0.372 176.217 176.000 -0.258 0.000 0.982 33 Q CA 0.735 56.315 55.803 -0.372 0.000 0.884 33 Q CB 0.051 28.673 28.738 -0.193 0.000 0.933 33 Q HN 0.394 nan 8.270 nan 0.000 0.460 34 S N 0.164 115.794 115.700 -0.116 0.000 2.548 34 S HA 0.158 4.661 4.470 0.055 0.000 0.278 34 S C -1.018 173.584 174.600 0.004 0.000 1.150 34 S CA -0.709 57.501 58.200 0.016 0.000 0.907 34 S CB 1.006 64.284 63.200 0.131 0.000 1.108 34 S HN 0.136 nan 8.310 nan 0.000 0.459 35 D N 2.505 122.921 120.400 0.027 0.000 2.338 35 D HA 0.090 4.763 4.640 0.055 0.000 0.239 35 D C 0.645 177.045 176.300 0.167 0.000 1.095 35 D CA 0.215 54.268 54.000 0.087 0.000 0.888 35 D CB -0.741 40.091 40.800 0.053 0.000 0.899 35 D HN 0.748 nan 8.370 nan 0.000 0.525 36 H N -1.141 117.903 119.070 -0.043 0.000 2.958 36 H HA -0.158 4.431 4.556 0.054 0.000 0.274 36 H C -0.513 174.784 175.328 -0.051 0.000 1.184 36 H CA 1.037 57.048 56.048 -0.062 0.000 1.143 36 H CB -1.490 28.258 29.762 -0.024 0.000 1.297 36 H HN 0.504 nan 8.280 nan 0.000 0.356 37 E N 0.266 120.470 120.200 0.006 0.000 2.374 37 E HA 0.552 4.935 4.350 0.055 0.000 0.260 37 E C 0.382 176.940 176.600 -0.070 0.000 1.101 37 E CA 0.042 56.437 56.400 -0.008 0.000 0.907 37 E CB 1.065 30.764 29.700 -0.000 0.000 1.014 37 E HN 0.370 nan 8.360 nan 0.000 0.427 38 A N 2.892 125.700 122.820 -0.019 0.000 2.260 38 A HA 0.397 4.750 4.320 0.055 0.000 0.308 38 A C -0.254 177.334 177.584 0.007 0.000 1.254 38 A CA -0.526 51.514 52.037 0.006 0.000 0.874 38 A CB 0.054 19.152 19.000 0.164 0.000 1.153 38 A HN 0.506 nan 8.150 nan 0.000 0.527 39 I N 3.635 124.199 120.570 -0.011 0.000 2.325 39 I HA 0.184 4.387 4.170 0.055 0.000 0.291 39 I C -0.128 176.005 176.117 0.026 0.000 1.019 39 I CA -0.211 61.090 61.300 0.001 0.000 1.302 39 I CB 1.090 39.079 38.000 -0.018 0.000 1.401 39 I HN 0.518 nan 8.210 nan 0.000 0.485 40 I N 7.262 127.849 120.570 0.028 0.000 2.587 40 I HA -0.024 4.179 4.170 0.055 0.000 0.284 40 I C 1.390 177.524 176.117 0.028 0.000 1.134 40 I CA 0.469 61.789 61.300 0.033 0.000 1.410 40 I CB 0.495 38.512 38.000 0.029 0.000 1.392 40 I HN 0.680 nan 8.210 nan 0.000 0.545 41 I N 1.144 121.734 120.570 0.033 0.000 3.939 41 I HA 0.413 4.616 4.170 0.055 0.000 0.313 41 I C 0.204 176.345 176.117 0.040 0.000 1.274 41 I CA 0.303 61.621 61.300 0.030 0.000 1.301 41 I CB 0.496 38.510 38.000 0.025 0.000 1.105 41 I HN 0.420 nan 8.210 nan 0.000 0.427 42 D N 0.405 120.836 120.400 0.051 0.000 2.599 42 D HA 0.459 5.132 4.640 0.055 0.000 0.252 42 D C -1.603 174.737 176.300 0.067 0.000 1.232 42 D CA -0.280 53.768 54.000 0.080 0.000 0.819 42 D CB 2.243 43.115 40.800 0.120 0.000 1.401 42 D HN 0.271 nan 8.370 nan 0.000 0.429 43 Q N 0.975 120.829 119.800 0.089 0.000 2.438 43 Q HA 0.536 4.909 4.340 0.055 0.000 0.272 43 Q C -2.134 173.904 176.000 0.063 0.000 0.994 43 Q CA -0.710 55.124 55.803 0.052 0.000 0.887 43 Q CB 1.915 30.680 28.738 0.044 0.000 1.432 43 Q HN 0.251 nan 8.270 nan 0.000 0.392 44 V N 3.745 123.662 119.914 0.004 0.000 2.409 44 V HA 0.337 4.490 4.120 0.055 0.000 0.290 44 V C -0.474 175.624 176.094 0.006 0.000 1.017 44 V CA -0.651 61.647 62.300 -0.002 0.000 0.841 44 V CB 1.567 33.335 31.823 -0.092 0.000 1.003 44 V HN 0.753 nan 8.190 nan 0.000 0.426 45 Q N 2.401 122.213 119.800 0.021 0.000 2.299 45 Q HA 0.391 4.764 4.340 0.055 0.000 0.246 45 Q C 0.361 176.372 176.000 0.018 0.000 0.935 45 Q CA -0.507 55.308 55.803 0.021 0.000 0.887 45 Q CB 1.742 30.495 28.738 0.024 0.000 1.223 45 Q HN 0.982 nan 8.270 nan 0.000 0.439 46 C N -0.329 118.990 119.300 0.032 0.000 2.560 46 C HA 0.363 4.855 4.460 0.055 0.000 0.334 46 C C 1.734 176.720 174.990 -0.007 0.000 1.404 46 C CA 0.062 59.093 59.018 0.021 0.000 2.410 46 C CB -0.130 27.670 27.740 0.100 0.000 2.268 46 C HN 0.992 nan 8.230 nan 0.000 0.673 47 T N -2.948 111.552 114.554 -0.089 0.000 3.105 47 T HA 0.182 4.565 4.350 0.055 0.000 0.253 47 T C 0.503 175.147 174.700 -0.094 0.000 1.047 47 T CA 0.032 62.079 62.100 -0.088 0.000 0.944 47 T CB -0.725 68.082 68.868 -0.101 0.000 1.016 47 T HN 0.799 nan 8.240 nan 0.000 0.544 48 H N 1.345 120.419 119.070 0.006 0.000 2.897 48 H HA 0.172 4.761 4.556 0.056 0.000 0.347 48 H C 1.498 176.827 175.328 0.001 0.000 1.068 48 H CA -0.110 55.941 56.048 0.004 0.000 1.426 48 H CB 1.134 30.899 29.762 0.004 0.000 1.410 48 H HN 0.170 nan 8.280 nan 0.000 0.597 49 L N 1.633 122.935 121.223 0.131 0.000 2.013 49 L HA -0.153 4.220 4.340 0.055 0.000 0.212 49 L C 1.436 178.340 176.870 0.056 0.000 1.073 49 L CA 1.338 56.220 54.840 0.069 0.000 0.753 49 L CB -0.115 41.974 42.059 0.050 0.000 0.890 49 L HN 0.454 nan 8.230 nan 0.000 0.432 50 M N 0.608 120.241 119.600 0.056 0.000 2.101 50 M HA 0.331 4.844 4.480 0.055 0.000 0.340 50 M C -0.475 175.834 176.300 0.016 0.000 1.057 50 M CA 0.029 55.341 55.300 0.020 0.000 0.984 50 M CB 0.981 33.580 32.600 -0.003 0.000 1.560 50 M HN 0.246 nan 8.290 nan 0.000 0.435 51 R N 3.470 123.979 120.500 0.014 0.000 2.733 51 R HA 0.556 4.929 4.340 0.055 0.000 0.272 51 R C -1.072 175.225 176.300 -0.005 0.000 1.029 51 R CA -1.012 55.097 56.100 0.015 0.000 0.888 51 R CB 1.399 31.739 30.300 0.067 0.000 1.251 51 R HN 0.549 nan 8.270 nan 0.000 0.464 52 M N 1.796 121.389 119.600 -0.012 0.000 2.219 52 M HA 0.183 4.696 4.480 0.055 0.000 0.353 52 M C -0.941 175.355 176.300 -0.006 0.000 1.304 52 M CA 0.666 55.953 55.300 -0.021 0.000 1.115 52 M CB 0.820 33.403 32.600 -0.028 0.000 1.664 52 M HN 0.825 nan 8.290 nan 0.000 0.459 53 S N 3.872 119.566 115.700 -0.010 0.000 2.941 53 S HA 0.350 4.853 4.470 0.055 0.000 0.248 53 S C 0.058 174.656 174.600 -0.004 0.000 0.962 53 S CA -0.591 57.609 58.200 -0.001 0.000 1.092 53 S CB 0.259 63.460 63.200 0.002 0.000 1.113 53 S HN 0.884 nan 8.310 nan 0.000 0.512 54 A N 3.689 126.505 122.820 -0.007 0.000 2.561 54 A HA 0.416 4.769 4.320 0.055 0.000 0.234 54 A C -2.007 175.583 177.584 0.009 0.000 1.055 54 A CA -0.425 51.612 52.037 -0.001 0.000 0.756 54 A CB -0.361 18.642 19.000 0.005 0.000 0.986 54 A HN 0.284 nan 8.150 nan 0.000 0.505 55 P HA 0.216 nan 4.420 nan 0.000 0.277 55 P C -0.235 177.075 177.300 0.017 0.000 1.240 55 P CA -0.317 62.791 63.100 0.013 0.000 0.798 55 P CB 0.553 32.260 31.700 0.011 0.000 0.979 56 I N 1.248 121.829 120.570 0.018 0.000 2.752 56 I HA 0.011 4.214 4.170 0.055 0.000 0.289 56 I C 1.861 177.987 176.117 0.016 0.000 1.197 56 I CA 1.459 62.771 61.300 0.020 0.000 1.432 56 I CB -0.909 37.104 38.000 0.021 0.000 1.359 56 I HN 0.864 nan 8.210 nan 0.000 0.571 57 G N 4.499 113.308 108.800 0.016 0.000 2.199 57 G HA2 -0.196 3.797 3.960 0.055 0.000 0.254 57 G HA3 -0.196 3.797 3.960 0.055 0.000 0.254 57 G C 0.701 175.610 174.900 0.014 0.000 0.982 57 G CA 0.014 45.121 45.100 0.012 0.000 0.632 57 G HN 1.049 nan 8.290 nan 0.000 0.529 58 G N 0.068 108.879 108.800 0.018 0.000 2.554 58 G HA2 0.436 4.429 3.960 0.055 0.000 0.238 58 G HA3 0.436 4.429 3.960 0.055 0.000 0.238 58 G C -0.011 174.903 174.900 0.024 0.000 1.259 58 G CA 0.204 45.318 45.100 0.023 0.000 0.843 58 G HN 0.492 nan 8.290 nan 0.000 0.582 59 K N 0.867 121.284 120.400 0.028 0.000 2.244 59 K HA 0.431 4.784 4.320 0.055 0.000 0.260 59 K C -0.498 176.112 176.600 0.016 0.000 0.951 59 K CA -0.478 55.820 56.287 0.018 0.000 0.826 59 K CB 2.110 34.617 32.500 0.012 0.000 1.108 59 K HN 0.277 nan 8.250 nan 0.000 0.433 60 L N 4.513 125.727 121.223 -0.015 0.000 2.325 60 L HA 0.464 4.837 4.340 0.055 0.000 0.278 60 L C -2.079 174.694 176.870 -0.162 0.000 1.023 60 L CA -2.361 52.417 54.840 -0.102 0.000 0.811 60 L CB 1.363 43.389 42.059 -0.056 0.000 1.249 60 L HN 0.399 nan 8.230 nan 0.000 0.431 61 P HA -0.008 nan 4.420 nan 0.000 0.271 61 P C 0.423 177.665 177.300 -0.096 0.000 1.218 61 P CA -0.291 62.682 63.100 -0.211 0.000 0.780 61 P CB 1.004 32.447 31.700 -0.428 0.000 0.901 62 M N 3.266 122.918 119.600 0.087 0.000 2.086 62 M HA -0.189 4.324 4.480 0.055 0.000 0.261 62 M C 1.678 178.055 176.300 0.129 0.000 1.067 62 M CA 1.914 57.298 55.300 0.139 0.000 1.116 62 M CB -0.518 32.199 32.600 0.195 0.000 1.348 62 M HN 0.468 nan 8.290 nan 0.000 0.407 63 H N -1.976 117.116 119.070 0.036 0.000 2.551 63 H HA 0.431 5.019 4.556 0.055 0.000 0.271 63 H C 0.714 176.053 175.328 0.018 0.000 0.984 63 H CA 0.725 56.795 56.048 0.038 0.000 1.164 63 H CB -0.011 29.787 29.762 0.059 0.000 1.437 63 H HN 0.456 nan 8.280 nan 0.000 0.550 64 A N 0.638 123.178 122.820 -0.466 0.000 2.671 64 A HA 0.317 4.670 4.320 0.055 0.000 0.265 64 A C 0.326 177.678 177.584 -0.386 0.000 1.148 64 A CA 0.170 51.907 52.037 -0.501 0.000 0.977 64 A CB 0.243 18.804 19.000 -0.730 0.000 1.242 64 A HN 0.395 nan 8.150 nan 0.000 0.591 65 S N -2.125 113.403 115.700 -0.288 0.000 2.634 65 S HA 0.634 5.136 4.470 0.055 0.000 0.296 65 S C 1.194 175.747 174.600 -0.077 0.000 1.104 65 S CA 0.047 58.136 58.200 -0.185 0.000 0.920 65 S CB 1.223 64.307 63.200 -0.194 0.000 1.111 65 S HN 0.654 nan 8.310 nan 0.000 0.493 66 G N 0.864 109.646 108.800 -0.030 0.000 2.459 66 G HA2 -0.036 3.957 3.960 0.055 0.000 0.217 66 G HA3 -0.036 3.957 3.960 0.055 0.000 0.217 66 G C 1.473 176.373 174.900 -0.000 0.000 1.183 66 G CA 0.963 46.072 45.100 0.015 0.000 0.776 66 G HN 1.150 nan 8.290 nan 0.000 0.552 67 A N 0.755 123.574 122.820 -0.002 0.000 1.898 67 A HA 0.194 4.547 4.320 0.055 0.000 0.216 67 A C 2.719 180.370 177.584 0.111 0.000 1.181 67 A CA 2.075 54.115 52.037 0.005 0.000 0.620 67 A CB -1.102 17.933 19.000 0.058 0.000 0.819 67 A HN 0.559 nan 8.150 nan 0.000 0.442 68 G N -0.158 108.705 108.800 0.104 0.000 2.459 68 G HA2 -0.247 3.746 3.960 0.055 0.000 0.217 68 G HA3 -0.247 3.746 3.960 0.055 0.000 0.217 68 G C 1.679 176.665 174.900 0.145 0.000 1.183 68 G CA 1.116 46.303 45.100 0.144 0.000 0.776 68 G HN 0.562 nan 8.290 nan 0.000 0.552 69 K N 0.604 121.042 120.400 0.063 0.000 2.148 69 K HA 0.131 4.484 4.320 0.055 0.000 0.204 69 K C 2.941 179.572 176.600 0.051 0.000 1.050 69 K CA 0.719 57.041 56.287 0.059 0.000 0.942 69 K CB -0.166 32.351 32.500 0.028 0.000 0.724 69 K HN 0.268 nan 8.250 nan 0.000 0.446 70 A N 1.317 124.137 122.820 0.000 0.000 1.883 70 A HA -0.183 4.170 4.320 0.055 0.000 0.217 70 A C 1.935 179.467 177.584 -0.085 0.000 1.186 70 A CA 1.447 53.434 52.037 -0.084 0.000 0.624 70 A CB -0.738 18.137 19.000 -0.208 0.000 0.822 70 A HN 0.157 nan 8.150 nan 0.000 0.444 71 F N -0.864 119.077 119.950 -0.016 0.000 2.075 71 F HA -0.127 4.434 4.527 0.057 0.000 0.297 71 F C 2.104 177.928 175.800 0.040 0.000 1.113 71 F CA 1.530 59.523 58.000 -0.012 0.000 1.218 71 F CB -0.808 38.188 39.000 -0.006 0.000 0.984 71 F HN 0.221 nan 8.300 nan 0.000 0.472 72 L N 0.420 121.796 121.223 0.255 0.000 2.079 72 L HA -0.165 4.208 4.340 0.055 0.000 0.210 72 L C 2.343 179.281 176.870 0.113 0.000 1.081 72 L CA 1.851 56.789 54.840 0.164 0.000 0.752 72 L CB -1.140 40.994 42.059 0.126 0.000 0.896 72 L HN 0.096 nan 8.230 nan 0.000 0.433 73 A N -1.503 121.373 122.820 0.095 0.000 2.125 73 A HA -0.187 4.166 4.320 0.055 0.000 0.219 73 A C 1.959 179.599 177.584 0.093 0.000 1.156 73 A CA 1.365 53.445 52.037 0.072 0.000 0.671 73 A CB -0.396 18.635 19.000 0.051 0.000 0.794 73 A HN 0.596 nan 8.150 nan 0.000 0.459 74 Q N -0.467 119.411 119.800 0.130 0.000 2.425 74 Q HA 0.251 4.624 4.340 0.055 0.000 0.204 74 Q C 0.476 176.559 176.000 0.139 0.000 0.933 74 Q CA 0.275 56.178 55.803 0.167 0.000 0.939 74 Q CB -0.256 28.619 28.738 0.229 0.000 1.044 74 Q HN 0.619 nan 8.270 nan 0.000 0.513 75 L N 1.172 122.462 121.223 0.112 0.000 2.439 75 L HA 0.234 4.607 4.340 0.055 0.000 0.259 75 L C 0.873 177.776 176.870 0.054 0.000 1.129 75 L CA -0.594 54.298 54.840 0.085 0.000 0.803 75 L CB 0.879 42.979 42.059 0.069 0.000 1.161 75 L HN 0.026 nan 8.230 nan 0.000 0.462 76 S N -0.153 115.570 115.700 0.040 0.000 2.600 76 S HA 0.078 4.581 4.470 0.055 0.000 0.265 76 S C 0.910 175.513 174.600 0.004 0.000 1.325 76 S CA -0.675 57.539 58.200 0.023 0.000 1.002 76 S CB 1.041 64.252 63.200 0.020 0.000 0.921 76 S HN 0.599 nan 8.310 nan 0.000 0.554 77 E N 1.198 121.397 120.200 -0.002 0.000 2.065 77 E HA -0.205 4.178 4.350 0.055 0.000 0.201 77 E C 1.856 178.434 176.600 -0.036 0.000 1.016 77 E CA 1.694 58.083 56.400 -0.018 0.000 0.818 77 E CB -0.294 29.397 29.700 -0.015 0.000 0.749 77 E HN 0.720 nan 8.360 nan 0.000 0.453 78 E N 0.692 120.876 120.200 -0.026 0.000 2.152 78 E HA -0.108 4.275 4.350 0.055 0.000 0.192 78 E C 2.153 178.728 176.600 -0.042 0.000 0.983 78 E CA 0.529 56.908 56.400 -0.034 0.000 0.818 78 E CB -0.199 29.493 29.700 -0.013 0.000 0.758 78 E HN 0.401 nan 8.360 nan 0.000 0.467 79 Q N 0.329 120.112 119.800 -0.029 0.000 2.096 79 Q HA -0.111 4.262 4.340 0.055 0.000 0.204 79 Q C 2.316 178.270 176.000 -0.077 0.000 0.982 79 Q CA 1.400 57.180 55.803 -0.038 0.000 0.850 79 Q CB 0.019 28.750 28.738 -0.012 0.000 0.901 79 Q HN 0.102 nan 8.270 nan 0.000 0.422 80 V N 0.153 120.025 119.914 -0.071 0.000 2.379 80 V HA -0.207 3.946 4.120 0.055 0.000 0.245 80 V C 2.158 178.171 176.094 -0.134 0.000 1.044 80 V CA 1.952 64.198 62.300 -0.090 0.000 1.036 80 V CB -0.729 31.063 31.823 -0.052 0.000 0.664 80 V HN 0.408 nan 8.190 nan 0.000 0.453 81 T N -0.136 114.324 114.554 -0.157 0.000 2.699 81 T HA -0.274 4.109 4.350 0.055 0.000 0.268 81 T C 1.939 176.417 174.700 -0.370 0.000 1.036 81 T CA 1.807 63.726 62.100 -0.302 0.000 1.147 81 T CB -0.230 68.482 68.868 -0.261 0.000 0.862 81 T HN 0.469 nan 8.240 nan 0.000 0.446 82 K N 0.379 120.681 120.400 -0.163 0.000 2.057 82 K HA 0.085 4.438 4.320 0.055 0.000 0.206 82 K C 2.277 178.851 176.600 -0.044 0.000 1.050 82 K CA 0.914 57.174 56.287 -0.046 0.000 0.935 82 K CB -0.268 32.224 32.500 -0.014 0.000 0.715 82 K HN 0.278 nan 8.250 nan 0.000 0.439 83 L N 0.897 122.056 121.223 -0.108 0.000 2.056 83 L HA -0.170 4.203 4.340 0.055 0.000 0.207 83 L C 2.223 179.044 176.870 -0.082 0.000 1.078 83 L CA 1.034 55.799 54.840 -0.126 0.000 0.749 83 L CB -0.398 41.519 42.059 -0.238 0.000 0.901 83 L HN 0.165 nan 8.230 nan 0.000 0.433 84 L N -1.387 119.776 121.223 -0.101 0.000 2.093 84 L HA -0.225 4.147 4.340 0.055 0.000 0.208 84 L C 2.430 179.301 176.870 0.001 0.000 1.085 84 L CA 1.264 56.056 54.840 -0.080 0.000 0.755 84 L CB -0.907 41.085 42.059 -0.111 0.000 0.904 84 L HN 0.334 nan 8.230 nan 0.000 0.435 85 H N -0.752 118.288 119.070 -0.051 0.000 2.422 85 H HA -0.133 4.457 4.556 0.056 0.000 0.298 85 H C 2.500 177.805 175.328 -0.039 0.000 1.098 85 H CA 0.773 56.796 56.048 -0.042 0.000 1.315 85 H CB 0.272 30.014 29.762 -0.034 0.000 1.382 85 H HN 0.176 nan 8.280 nan 0.000 0.523 86 R N 0.693 121.244 120.500 0.086 0.000 2.075 86 R HA -0.032 4.341 4.340 0.055 0.000 0.220 86 R C 1.478 177.785 176.300 0.012 0.000 1.118 86 R CA 0.849 56.970 56.100 0.035 0.000 0.986 86 R CB 0.349 30.660 30.300 0.018 0.000 0.884 86 R HN 0.250 nan 8.270 nan 0.000 0.439 87 K N -0.575 119.824 120.400 -0.003 0.000 2.335 87 K HA 0.184 4.536 4.320 0.055 0.000 0.195 87 K C 0.911 177.490 176.600 -0.035 0.000 1.058 87 K CA 0.749 57.029 56.287 -0.012 0.000 0.988 87 K CB 0.522 33.016 32.500 -0.010 0.000 0.880 87 K HN 0.327 nan 8.250 nan 0.000 0.513 88 G N 1.823 110.593 108.800 -0.051 0.000 2.741 88 G HA2 -0.253 3.740 3.960 0.055 0.000 0.222 88 G HA3 -0.253 3.740 3.960 0.055 0.000 0.222 88 G C -0.681 174.101 174.900 -0.198 0.000 1.364 88 G CA -0.670 44.382 45.100 -0.080 0.000 0.866 88 G HN 0.170 nan 8.290 nan 0.000 0.555 89 L N 0.685 121.772 121.223 -0.227 0.000 2.481 89 L HA 0.275 4.648 4.340 0.055 0.000 0.255 89 L C 0.638 177.390 176.870 -0.197 0.000 1.192 89 L CA -0.867 53.691 54.840 -0.469 0.000 0.924 89 L CB 1.267 43.148 42.059 -0.297 0.000 1.179 89 L HN 0.837 nan 8.230 nan 0.000 0.491 90 H N 2.686 121.639 119.070 -0.194 0.000 3.034 90 H HA 0.183 4.771 4.556 0.054 0.000 0.324 90 H C -0.289 175.060 175.328 0.035 0.000 1.015 90 H CA 0.148 56.146 56.048 -0.083 0.000 1.429 90 H CB 1.393 31.052 29.762 -0.171 0.000 1.429 90 H HN 0.613 nan 8.280 nan 0.000 0.585 91 A N 6.242 128.728 122.820 -0.557 0.000 2.316 91 A HA 0.170 4.523 4.320 0.055 0.000 0.311 91 A C -0.131 177.219 177.584 -0.390 0.000 1.339 91 A CA -0.606 51.273 52.037 -0.264 0.000 0.960 91 A CB -0.235 18.661 19.000 -0.173 0.000 1.152 91 A HN 0.836 nan 8.150 nan 0.000 0.547 92 Y N 2.163 122.464 120.300 0.000 0.000 2.337 92 Y HA 0.018 4.601 4.550 0.054 0.000 0.293 92 Y C 1.770 177.664 175.900 -0.011 0.000 1.123 92 Y CA 1.762 59.916 58.100 0.090 0.000 1.201 92 Y CB 0.290 38.863 38.460 0.189 0.000 1.011 92 Y HN 0.724 nan 8.280 nan 0.000 0.545 93 T N -4.229 110.373 114.554 0.080 0.000 2.816 93 T HA 0.133 4.516 4.350 0.055 0.000 0.299 93 T C 0.561 175.207 174.700 -0.090 0.000 1.230 93 T CA -0.494 61.553 62.100 -0.089 0.000 1.007 93 T CB 0.861 69.607 68.868 -0.204 0.000 1.289 93 T HN 0.416 nan 8.240 nan 0.000 0.508 94 H N -0.149 118.934 119.070 0.021 0.000 2.543 94 H HA 0.150 4.737 4.556 0.051 0.000 0.286 94 H C 1.574 176.907 175.328 0.009 0.000 1.037 94 H CA 0.921 56.975 56.048 0.010 0.000 1.250 94 H CB -0.224 29.539 29.762 0.002 0.000 1.373 94 H HN 0.689 nan 8.280 nan 0.000 0.580 95 A N 1.431 124.264 122.820 0.021 0.000 2.195 95 A HA 0.083 4.436 4.320 0.055 0.000 0.210 95 A C 1.086 178.683 177.584 0.021 0.000 1.165 95 A CA -0.047 52.023 52.037 0.056 0.000 0.806 95 A CB -0.218 18.782 19.000 0.001 0.000 0.847 95 A HN 0.330 nan 8.150 nan 0.000 0.482 96 T N 1.459 116.033 114.554 0.033 0.000 2.946 96 T HA 0.232 4.615 4.350 0.055 0.000 0.312 96 T C 0.093 174.856 174.700 0.106 0.000 1.066 96 T CA 0.433 62.580 62.100 0.078 0.000 1.138 96 T CB 0.129 69.091 68.868 0.158 0.000 1.014 96 T HN 0.250 nan 8.240 nan 0.000 0.544 97 L N 4.121 125.420 121.223 0.127 0.000 2.295 97 L HA 0.246 4.619 4.340 0.055 0.000 0.288 97 L C 1.341 178.330 176.870 0.198 0.000 1.079 97 L CA -0.472 54.460 54.840 0.154 0.000 0.830 97 L CB 0.485 42.622 42.059 0.131 0.000 1.200 97 L HN 0.619 nan 8.230 nan 0.000 0.438 98 V N -0.854 119.148 119.914 0.147 0.000 3.605 98 V HA 0.151 4.304 4.120 0.055 0.000 0.284 98 V C 0.919 177.035 176.094 0.037 0.000 1.386 98 V CA -0.057 62.294 62.300 0.084 0.000 1.053 98 V CB 0.860 32.716 31.823 0.055 0.000 0.857 98 V HN 0.633 nan 8.190 nan 0.000 0.436 99 S N 1.352 117.082 115.700 0.051 0.000 2.475 99 S HA 0.495 4.998 4.470 0.055 0.000 0.281 99 S C -1.250 173.308 174.600 -0.070 0.000 1.198 99 S CA -0.946 57.212 58.200 -0.071 0.000 1.063 99 S CB 1.453 64.477 63.200 -0.293 0.000 0.972 99 S HN 0.194 nan 8.310 nan 0.000 0.486 100 P HA -0.150 nan 4.420 nan 0.000 0.216 100 P C 1.645 178.905 177.300 -0.067 0.000 1.153 100 P CA 0.830 63.891 63.100 -0.065 0.000 0.858 100 P CB 0.005 31.659 31.700 -0.077 0.000 0.789 101 V N -0.770 119.069 119.914 -0.125 0.000 2.343 101 V HA -0.301 3.852 4.120 0.055 0.000 0.247 101 V C 2.005 178.090 176.094 -0.015 0.000 1.051 101 V CA 2.051 64.292 62.300 -0.098 0.000 1.036 101 V CB -1.188 30.555 31.823 -0.134 0.000 0.654 101 V HN 0.201 nan 8.190 nan 0.000 0.451 102 H N -0.793 118.282 119.070 0.008 0.000 2.353 102 H HA -0.128 4.465 4.556 0.061 0.000 0.300 102 H C 2.150 177.487 175.328 0.015 0.000 1.090 102 H CA 1.592 57.648 56.048 0.012 0.000 1.327 102 H CB -0.030 29.742 29.762 0.017 0.000 1.383 102 H HN 0.457 nan 8.280 nan 0.000 0.508 103 L N 1.634 122.937 121.223 0.133 0.000 1.989 103 L HA -0.181 4.192 4.340 0.055 0.000 0.211 103 L C 1.852 178.757 176.870 0.058 0.000 1.071 103 L CA 1.816 56.709 54.840 0.088 0.000 0.749 103 L CB -0.346 41.759 42.059 0.077 0.000 0.890 103 L HN 0.037 nan 8.230 nan 0.000 0.431 104 K N -0.697 119.724 120.400 0.035 0.000 2.097 104 K HA -0.241 4.112 4.320 0.055 0.000 0.206 104 K C 2.019 178.636 176.600 0.029 0.000 1.049 104 K CA 1.435 57.734 56.287 0.020 0.000 0.933 104 K CB -0.205 32.294 32.500 -0.002 0.000 0.717 104 K HN 0.344 nan 8.250 nan 0.000 0.442 105 E N 1.857 122.085 120.200 0.046 0.000 2.058 105 E HA -0.246 4.137 4.350 0.055 0.000 0.194 105 E C 1.563 178.184 176.600 0.035 0.000 0.997 105 E CA 2.000 58.428 56.400 0.046 0.000 0.801 105 E CB -0.335 29.410 29.700 0.074 0.000 0.746 105 E HN 0.229 nan 8.360 nan 0.000 0.450 106 D N -0.718 119.708 120.400 0.043 0.000 2.117 106 D HA -0.125 4.548 4.640 0.055 0.000 0.197 106 D C 1.989 178.299 176.300 0.017 0.000 0.987 106 D CA 1.405 55.422 54.000 0.029 0.000 0.829 106 D CB -0.110 40.710 40.800 0.033 0.000 0.961 106 D HN 0.301 nan 8.370 nan 0.000 0.460 107 L N 0.006 121.243 121.223 0.024 0.000 2.046 107 L HA -0.131 4.242 4.340 0.055 0.000 0.208 107 L C 2.643 179.518 176.870 0.009 0.000 1.077 107 L CA 1.126 55.978 54.840 0.020 0.000 0.747 107 L CB -0.716 41.361 42.059 0.029 0.000 0.896 107 L HN 0.078 nan 8.230 nan 0.000 0.432 108 A N -0.133 122.693 122.820 0.009 0.000 1.883 108 A HA -0.273 4.080 4.320 0.055 0.000 0.217 108 A C 2.239 179.815 177.584 -0.013 0.000 1.186 108 A CA 1.763 53.801 52.037 0.002 0.000 0.624 108 A CB -0.575 18.429 19.000 0.006 0.000 0.822 108 A HN 0.467 nan 8.150 nan 0.000 0.444 109 Q N -0.994 118.795 119.800 -0.018 0.000 2.077 109 Q HA -0.167 4.206 4.340 0.055 0.000 0.206 109 Q C 2.263 178.209 176.000 -0.091 0.000 0.989 109 Q CA 2.174 57.950 55.803 -0.045 0.000 0.853 109 Q CB -0.544 28.173 28.738 -0.035 0.000 0.907 109 Q HN 0.681 nan 8.270 nan 0.000 0.418 110 T N 0.596 115.103 114.554 -0.078 0.000 2.684 110 T HA -0.182 4.201 4.350 0.055 0.000 0.267 110 T C 1.717 176.368 174.700 -0.082 0.000 1.036 110 T CA 1.395 63.431 62.100 -0.107 0.000 1.148 110 T CB -0.182 68.663 68.868 -0.038 0.000 0.863 110 T HN 0.261 nan 8.240 nan 0.000 0.436 111 R N 0.706 121.186 120.500 -0.033 0.000 2.081 111 R HA -0.050 4.322 4.340 0.055 0.000 0.235 111 R C 2.601 178.883 176.300 -0.030 0.000 1.131 111 R CA 1.315 57.408 56.100 -0.012 0.000 0.960 111 R CB -0.208 30.095 30.300 0.005 0.000 0.856 111 R HN 0.342 nan 8.270 nan 0.000 0.436 112 K N 1.272 121.645 120.400 -0.045 0.000 2.057 112 K HA -0.171 4.182 4.320 0.055 0.000 0.207 112 K C 2.145 178.710 176.600 -0.058 0.000 1.049 112 K CA 1.605 57.866 56.287 -0.043 0.000 0.931 112 K CB 0.059 32.535 32.500 -0.041 0.000 0.714 112 K HN 0.162 nan 8.250 nan 0.000 0.440 113 R N -1.281 119.144 120.500 -0.124 0.000 2.254 113 R HA 0.108 4.481 4.340 0.055 0.000 0.195 113 R C 1.076 177.330 176.300 -0.076 0.000 0.957 113 R CA 0.934 56.942 56.100 -0.153 0.000 1.024 113 R CB 0.236 30.313 30.300 -0.370 0.000 0.952 113 R HN 0.305 nan 8.270 nan 0.000 0.484 114 G N 0.672 109.430 108.800 -0.070 0.000 2.175 114 G HA2 -0.300 3.692 3.960 0.055 0.000 0.244 114 G HA3 -0.300 3.692 3.960 0.055 0.000 0.244 114 G C -0.207 174.773 174.900 0.134 0.000 0.982 114 G CA 0.495 45.626 45.100 0.051 0.000 0.641 114 G HN 0.621 nan 8.290 nan 0.000 0.527 115 Y N -0.267 120.047 120.300 0.024 0.000 2.544 115 Y HA 0.772 5.343 4.550 0.035 0.000 0.342 115 Y C -0.019 175.909 175.900 0.047 0.000 1.062 115 Y CA -1.089 57.025 58.100 0.022 0.000 1.023 115 Y CB 0.732 39.200 38.460 0.013 0.000 1.308 115 Y HN 0.640 nan 8.280 nan 0.000 0.457 116 S N 2.409 118.209 115.700 0.166 0.000 2.632 116 S HA 0.721 5.224 4.470 0.055 0.000 0.271 116 S C -1.230 173.588 174.600 0.362 0.000 1.260 116 S CA -0.442 57.843 58.200 0.143 0.000 1.010 116 S CB 1.639 64.886 63.200 0.079 0.000 0.965 116 S HN 0.817 nan 8.310 nan 0.000 0.534 117 F N 1.897 121.901 119.950 0.091 0.000 2.671 117 F HA 0.414 4.956 4.527 0.025 0.000 0.332 117 F C -1.362 174.463 175.800 0.041 0.000 1.189 117 F CA -1.698 56.372 58.000 0.117 0.000 0.988 117 F CB 1.469 40.572 39.000 0.171 0.000 1.258 117 F HN 0.755 nan 8.300 nan 0.000 0.471 118 D N 4.211 124.560 120.400 -0.085 0.000 2.380 118 D HA 0.148 4.821 4.640 0.055 0.000 0.230 118 D C -0.958 175.024 176.300 -0.529 0.000 1.154 118 D CA 0.111 53.948 54.000 -0.271 0.000 0.859 118 D CB 0.658 41.393 40.800 -0.108 0.000 1.045 118 D HN 0.435 nan 8.370 nan 0.000 0.495 119 D N 3.838 123.796 120.400 -0.738 0.000 2.557 119 D HA 0.110 4.783 4.640 0.055 0.000 0.236 119 D C -0.241 175.887 176.300 -0.287 0.000 1.154 119 D CA -0.208 53.383 54.000 -0.682 0.000 0.985 119 D CB -0.268 40.010 40.800 -0.871 0.000 1.010 119 D HN 0.543 nan 8.370 nan 0.000 0.516 120 E N 0.930 121.015 120.200 -0.191 0.000 2.586 120 E HA -0.271 4.112 4.350 0.055 0.000 0.259 120 E C 0.399 176.921 176.600 -0.130 0.000 1.107 120 E CA 0.523 56.844 56.400 -0.131 0.000 0.754 120 E CB -0.813 28.826 29.700 -0.100 0.000 1.335 120 E HN 0.628 nan 8.360 nan 0.000 0.411 121 E N -0.803 119.320 120.200 -0.130 0.000 2.318 121 E HA -0.088 4.295 4.350 0.055 0.000 0.193 121 E C 1.741 178.318 176.600 -0.039 0.000 0.998 121 E CA 0.659 57.006 56.400 -0.089 0.000 0.859 121 E CB 0.051 29.679 29.700 -0.120 0.000 0.812 121 E HN 0.294 nan 8.360 nan 0.000 0.492 122 H N 0.017 118.955 119.070 -0.220 0.000 2.476 122 H HA 0.418 5.006 4.556 0.053 0.000 0.292 122 H C -0.415 174.796 175.328 -0.195 0.000 1.019 122 H CA 0.910 56.743 56.048 -0.357 0.000 1.330 122 H CB 0.624 30.154 29.762 -0.387 0.000 1.451 122 H HN 0.056 nan 8.280 nan 0.000 0.535 123 A N 0.250 123.001 122.820 -0.116 0.000 2.547 123 A HA 0.457 4.809 4.320 0.055 0.000 0.297 123 A C -1.405 176.111 177.584 -0.114 0.000 1.056 123 A CA -0.738 51.214 52.037 -0.143 0.000 0.688 123 A CB 0.736 19.588 19.000 -0.247 0.000 1.282 123 A HN 0.135 nan 8.150 nan 0.000 0.400 124 L N 1.709 122.871 121.223 -0.103 0.000 2.525 124 L HA 0.397 4.770 4.340 0.055 0.000 0.278 124 L C 1.605 178.436 176.870 -0.066 0.000 1.218 124 L CA 2.524 57.308 54.840 -0.092 0.000 0.878 124 L CB 0.541 42.559 42.059 -0.068 0.000 1.127 124 L HN 1.752 nan 8.230 nan 0.000 0.492 125 G N 2.788 111.558 108.800 -0.050 0.000 2.179 125 G HA2 -0.278 3.715 3.960 0.055 0.000 0.260 125 G HA3 -0.278 3.715 3.960 0.055 0.000 0.260 125 G C -0.246 174.621 174.900 -0.054 0.000 0.977 125 G CA 0.213 45.288 45.100 -0.041 0.000 0.641 125 G HN 0.536 nan 8.290 nan 0.000 0.533 126 L N 1.016 122.197 121.223 -0.070 0.000 2.296 126 L HA 0.852 5.225 4.340 0.055 0.000 0.286 126 L C 0.246 177.076 176.870 -0.066 0.000 1.023 126 L CA -1.132 53.663 54.840 -0.076 0.000 0.812 126 L CB 1.102 43.100 42.059 -0.100 0.000 1.223 126 L HN 0.227 nan 8.230 nan 0.000 0.421 127 R N 3.588 124.059 120.500 -0.048 0.000 2.711 127 R HA 0.829 5.202 4.340 0.055 0.000 0.284 127 R C -1.391 174.909 176.300 0.000 0.000 0.968 127 R CA -0.603 55.497 56.100 0.001 0.000 0.924 127 R CB 1.802 32.162 30.300 0.100 0.000 1.162 127 R HN 0.680 nan 8.270 nan 0.000 0.465 128 C N 2.163 121.501 119.300 0.064 0.000 2.994 128 C HA 0.609 5.102 4.460 0.055 0.000 0.305 128 C C -1.253 173.840 174.990 0.171 0.000 1.251 128 C CA -0.909 58.142 59.018 0.054 0.000 1.478 128 C CB 1.480 29.234 27.740 0.024 0.000 1.922 128 C HN 0.604 nan 8.230 nan 0.000 0.472 129 L N 2.226 123.505 121.223 0.094 0.000 2.386 129 L HA 0.888 5.260 4.340 0.055 0.000 0.271 129 L C 0.121 177.039 176.870 0.081 0.000 0.993 129 L CA 0.049 54.970 54.840 0.135 0.000 0.819 129 L CB 1.657 43.708 42.059 -0.013 0.000 1.294 129 L HN 0.952 nan 8.230 nan 0.000 0.414 130 A N 2.112 125.002 122.820 0.116 0.000 2.556 130 A HA 1.022 5.374 4.320 0.055 0.000 0.294 130 A C -1.524 176.079 177.584 0.032 0.000 1.091 130 A CA -0.222 51.834 52.037 0.030 0.000 0.704 130 A CB 1.969 20.956 19.000 -0.021 0.000 1.300 130 A HN 0.844 nan 8.150 nan 0.000 0.406 131 A N -0.100 122.690 122.820 -0.051 0.000 2.549 131 A HA 0.638 4.991 4.320 0.055 0.000 0.297 131 A C -0.493 176.960 177.584 -0.218 0.000 1.061 131 A CA -0.394 51.606 52.037 -0.062 0.000 0.690 131 A CB 0.657 19.670 19.000 0.022 0.000 1.287 131 A HN 1.284 nan 8.150 nan 0.000 0.402 132 C N 0.907 120.030 119.300 -0.295 0.000 2.520 132 C HA 0.589 5.082 4.460 0.055 0.000 0.376 132 C C 0.350 174.996 174.990 -0.573 0.000 1.268 132 C CA 0.016 58.656 59.018 -0.630 0.000 2.414 132 C CB -0.368 26.824 27.740 -0.913 0.000 2.521 132 C HN 0.609 nan 8.230 nan 0.000 0.618 133 I N 1.699 121.802 120.570 -0.778 0.000 2.404 133 I HA 0.466 4.668 4.170 0.055 0.000 0.293 133 I C -0.729 174.844 176.117 -0.906 0.000 0.992 133 I CA 0.004 60.912 61.300 -0.654 0.000 1.149 133 I CB 0.952 38.539 38.000 -0.688 0.000 1.315 133 I HN 0.433 nan 8.210 nan 0.000 0.446 134 F N 3.411 123.200 119.950 -0.269 0.000 2.522 134 F HA 0.375 4.933 4.527 0.051 0.000 0.324 134 F C 0.312 176.204 175.800 0.154 0.000 1.077 134 F CA -0.818 57.155 58.000 -0.044 0.000 0.944 134 F CB 1.261 40.273 39.000 0.019 0.000 1.175 134 F HN 0.467 nan 8.300 nan 0.000 0.468 135 D N 0.398 121.063 120.400 0.442 0.000 2.511 135 D HA 0.080 4.752 4.640 0.055 0.000 0.276 135 D C 0.954 177.424 176.300 0.284 0.000 1.220 135 D CA -0.386 53.764 54.000 0.250 0.000 1.077 135 D CB 0.186 40.980 40.800 -0.010 0.000 1.126 135 D HN 0.598 nan 8.370 nan 0.000 0.583 136 E N -0.458 119.862 120.200 0.199 0.000 2.347 136 E HA -0.217 4.165 4.350 0.055 0.000 0.196 136 E C 0.547 177.103 176.600 -0.073 0.000 1.008 136 E CA 1.024 57.436 56.400 0.020 0.000 0.852 136 E CB -0.757 28.889 29.700 -0.090 0.000 0.783 136 E HN 0.668 nan 8.360 nan 0.000 0.505 137 H N 0.609 119.784 119.070 0.175 0.000 2.519 137 H HA 0.319 4.908 4.556 0.054 0.000 0.289 137 H C 0.049 175.470 175.328 0.155 0.000 1.040 137 H CA -0.452 55.677 56.048 0.136 0.000 1.165 137 H CB 0.322 30.153 29.762 0.115 0.000 1.462 137 H HN -0.127 nan 8.280 nan 0.000 0.555 138 R N 1.452 122.110 120.500 0.262 0.000 3.610 138 R HA -0.159 4.214 4.340 0.055 0.000 0.274 138 R C -0.935 175.642 176.300 0.462 0.000 1.123 138 R CA 0.379 56.654 56.100 0.293 0.000 0.747 138 R CB -1.399 28.962 30.300 0.102 0.000 1.149 138 R HN 0.528 nan 8.270 nan 0.000 0.471 139 E N 1.327 121.771 120.200 0.406 0.000 2.289 139 E HA 0.212 4.595 4.350 0.055 0.000 0.278 139 E C -2.073 174.684 176.600 0.262 0.000 1.032 139 E CA -2.042 54.556 56.400 0.330 0.000 0.854 139 E CB 0.840 30.700 29.700 0.266 0.000 1.046 139 E HN 0.099 nan 8.360 nan 0.000 0.409 140 P HA 0.065 nan 4.420 nan 0.000 0.280 140 P C -0.048 177.284 177.300 0.052 0.000 1.300 140 P CA -0.134 62.756 63.100 -0.350 0.000 0.785 140 P CB -0.150 31.336 31.700 -0.357 0.000 0.874 141 F N 2.277 122.192 119.950 -0.058 0.000 2.721 141 F HA 0.691 5.253 4.527 0.058 0.000 0.301 141 F C 0.175 176.047 175.800 0.119 0.000 1.096 141 F CA -0.729 57.291 58.000 0.033 0.000 1.308 141 F CB 0.166 39.133 39.000 -0.054 0.000 1.086 141 F HN 0.325 nan 8.300 nan 0.000 0.587 142 A N 0.499 123.139 122.820 -0.300 0.000 2.599 142 A HA 0.900 5.253 4.320 0.055 0.000 0.290 142 A C -1.562 175.771 177.584 -0.419 0.000 1.101 142 A CA -0.446 51.525 52.037 -0.109 0.000 0.674 142 A CB 0.761 19.625 19.000 -0.226 0.000 1.277 142 A HN 0.823 nan 8.150 nan 0.000 0.419 143 A N 0.145 122.767 122.820 -0.330 0.000 2.486 143 A HA 0.745 5.098 4.320 0.055 0.000 0.300 143 A C -1.113 176.343 177.584 -0.214 0.000 1.048 143 A CA -0.328 51.425 52.037 -0.473 0.000 0.696 143 A CB 0.803 19.340 19.000 -0.773 0.000 1.278 143 A HN 0.809 nan 8.150 nan 0.000 0.405 144 I N 2.035 122.497 120.570 -0.179 0.000 2.392 144 I HA 0.501 4.704 4.170 0.055 0.000 0.295 144 I C 0.562 176.636 176.117 -0.072 0.000 0.985 144 I CA -0.264 60.978 61.300 -0.096 0.000 1.221 144 I CB 2.108 40.063 38.000 -0.075 0.000 1.366 144 I HN 0.753 nan 8.210 nan 0.000 0.467 145 S N 6.328 122.003 115.700 -0.041 0.000 2.568 145 S HA 0.732 5.235 4.470 0.055 0.000 0.293 145 S C -0.798 173.794 174.600 -0.013 0.000 1.089 145 S CA -0.829 57.359 58.200 -0.021 0.000 0.945 145 S CB 1.877 65.070 63.200 -0.011 0.000 1.077 145 S HN 0.437 nan 8.310 nan 0.000 0.485 146 I N 2.106 122.669 120.570 -0.011 0.000 2.404 146 I HA 0.480 4.683 4.170 0.055 0.000 0.293 146 I C -0.463 175.623 176.117 -0.052 0.000 0.992 146 I CA -0.413 60.876 61.300 -0.018 0.000 1.149 146 I CB 1.974 39.977 38.000 0.005 0.000 1.315 146 I HN 0.647 nan 8.210 nan 0.000 0.446 147 S N 3.542 119.209 115.700 -0.055 0.000 2.571 147 S HA 0.890 5.393 4.470 0.055 0.000 0.284 147 S C -0.198 174.354 174.600 -0.080 0.000 1.128 147 S CA -0.744 57.419 58.200 -0.061 0.000 0.970 147 S CB 2.180 65.361 63.200 -0.031 0.000 1.039 147 S HN 0.963 nan 8.310 nan 0.000 0.485 148 G N 2.212 110.946 108.800 -0.110 0.000 2.495 148 G HA2 0.676 4.669 3.960 0.055 0.000 0.294 148 G HA3 0.676 4.669 3.960 0.055 0.000 0.294 148 G C -3.600 171.231 174.900 -0.116 0.000 1.397 148 G CA -0.954 44.077 45.100 -0.114 0.000 0.790 148 G HN 0.419 nan 8.290 nan 0.000 0.486 149 P HA 0.246 nan 4.420 nan 0.000 0.277 149 P C 1.413 178.661 177.300 -0.086 0.000 1.240 149 P CA -0.531 62.515 63.100 -0.089 0.000 0.798 149 P CB 1.184 32.831 31.700 -0.088 0.000 0.979 150 I N -0.011 120.527 120.570 -0.053 0.000 2.567 150 I HA -0.190 4.013 4.170 0.055 0.000 0.257 150 I C 1.708 177.810 176.117 -0.025 0.000 1.184 150 I CA 1.773 63.057 61.300 -0.026 0.000 1.451 150 I CB -1.026 36.973 38.000 -0.002 0.000 1.089 150 I HN 0.228 nan 8.210 nan 0.000 0.441 151 S N 1.107 116.783 115.700 -0.039 0.000 2.481 151 S HA 0.029 4.531 4.470 0.055 0.000 0.231 151 S C 1.980 176.556 174.600 -0.040 0.000 0.996 151 S CA 0.290 58.470 58.200 -0.034 0.000 0.942 151 S CB -0.207 62.969 63.200 -0.039 0.000 0.768 151 S HN 0.616 nan 8.310 nan 0.000 0.520 152 R N -0.095 120.367 120.500 -0.064 0.000 2.276 152 R HA 0.432 4.805 4.340 0.055 0.000 0.195 152 R C 0.186 176.482 176.300 -0.007 0.000 0.908 152 R CA 0.160 56.231 56.100 -0.049 0.000 1.083 152 R CB 0.191 30.414 30.300 -0.129 0.000 1.182 152 R HN 0.385 nan 8.270 nan 0.000 0.608 153 I N 3.865 124.365 120.570 -0.116 0.000 2.213 153 I HA 0.048 4.250 4.170 0.055 0.000 0.295 153 I C 0.281 176.380 176.117 -0.031 0.000 1.172 153 I CA -0.091 61.082 61.300 -0.211 0.000 1.443 153 I CB -0.011 37.730 38.000 -0.432 0.000 1.491 153 I HN 0.128 nan 8.210 nan 0.000 0.652 154 T N -1.352 113.237 114.554 0.058 0.000 2.874 154 T HA 0.190 4.573 4.350 0.055 0.000 0.281 154 T C 0.956 175.693 174.700 0.063 0.000 0.994 154 T CA -0.775 61.358 62.100 0.056 0.000 1.015 154 T CB 1.753 70.653 68.868 0.053 0.000 1.028 154 T HN 0.274 nan 8.240 nan 0.000 0.523 155 D N 0.929 121.365 120.400 0.060 0.000 2.149 155 D HA -0.152 4.521 4.640 0.055 0.000 0.198 155 D C 1.895 178.212 176.300 0.028 0.000 0.990 155 D CA 1.546 55.579 54.000 0.054 0.000 0.839 155 D CB -0.282 40.556 40.800 0.063 0.000 0.948 155 D HN 0.852 nan 8.370 nan 0.000 0.460 156 D N 0.231 120.650 120.400 0.031 0.000 2.350 156 D HA -0.151 4.522 4.640 0.055 0.000 0.216 156 D C 1.395 177.702 176.300 0.012 0.000 0.968 156 D CA 0.460 54.471 54.000 0.017 0.000 0.894 156 D CB -0.119 40.690 40.800 0.015 0.000 0.909 156 D HN 0.211 nan 8.370 nan 0.000 0.520 157 R N 0.244 120.775 120.500 0.052 0.000 2.362 157 R HA 0.170 4.542 4.340 0.055 0.000 0.227 157 R C 2.112 178.491 176.300 0.132 0.000 0.905 157 R CA -0.083 56.065 56.100 0.081 0.000 1.067 157 R CB 0.623 31.066 30.300 0.239 0.000 1.078 157 R HN 0.068 nan 8.270 nan 0.000 0.516 158 V N 0.643 120.561 119.914 0.007 0.000 2.295 158 V HA -0.239 3.914 4.120 0.055 0.000 0.246 158 V C 2.118 178.085 176.094 -0.212 0.000 1.049 158 V CA 2.146 64.346 62.300 -0.166 0.000 1.024 158 V CB -0.398 31.157 31.823 -0.446 0.000 0.648 158 V HN 0.294 nan 8.190 nan 0.000 0.447 159 T N -0.738 113.738 114.554 -0.131 0.000 2.746 159 T HA -0.226 4.157 4.350 0.055 0.000 0.267 159 T C 1.895 176.482 174.700 -0.188 0.000 1.039 159 T CA 1.809 63.838 62.100 -0.119 0.000 1.142 159 T CB -0.170 68.689 68.868 -0.016 0.000 0.866 159 T HN 0.655 nan 8.240 nan 0.000 0.444 160 E N -0.122 119.979 120.200 -0.166 0.000 2.047 160 E HA -0.122 4.261 4.350 0.055 0.000 0.191 160 E C 1.808 178.239 176.600 -0.282 0.000 0.987 160 E CA 1.027 57.293 56.400 -0.224 0.000 0.799 160 E CB -0.204 29.333 29.700 -0.271 0.000 0.752 160 E HN 0.502 nan 8.360 nan 0.000 0.449 161 F N 0.687 120.490 119.950 -0.244 0.000 2.161 161 F HA -0.078 4.476 4.527 0.044 0.000 0.300 161 F C 2.426 177.995 175.800 -0.384 0.000 1.089 161 F CA 1.409 59.252 58.000 -0.262 0.000 1.282 161 F CB -0.813 38.046 39.000 -0.234 0.000 1.010 161 F HN 0.169 nan 8.300 nan 0.000 0.485 162 G N -0.552 107.937 108.800 -0.518 0.000 2.418 162 G HA2 -0.204 3.789 3.960 0.055 0.000 0.217 162 G HA3 -0.204 3.789 3.960 0.055 0.000 0.217 162 G C 1.907 176.556 174.900 -0.418 0.000 1.158 162 G CA 0.822 45.294 45.100 -1.047 0.000 0.771 162 G HN 0.460 nan 8.290 nan 0.000 0.545 163 A N 0.592 123.251 122.820 -0.267 0.000 1.940 163 A HA -0.013 4.340 4.320 0.055 0.000 0.219 163 A C 2.472 180.000 177.584 -0.093 0.000 1.176 163 A CA 1.880 53.847 52.037 -0.117 0.000 0.631 163 A CB -0.358 18.582 19.000 -0.101 0.000 0.814 163 A HN 0.402 nan 8.150 nan 0.000 0.446 164 M N -1.432 118.100 119.600 -0.114 0.000 2.099 164 M HA -0.103 4.410 4.480 0.055 0.000 0.262 164 M C 2.197 178.471 176.300 -0.044 0.000 1.067 164 M CA 1.502 56.756 55.300 -0.076 0.000 1.124 164 M CB -0.404 32.150 32.600 -0.077 0.000 1.353 164 M HN 0.296 nan 8.290 nan 0.000 0.410 165 V N 0.756 120.643 119.914 -0.045 0.000 2.427 165 V HA -0.218 3.935 4.120 0.055 0.000 0.248 165 V C 2.080 178.168 176.094 -0.010 0.000 1.051 165 V CA 1.555 63.840 62.300 -0.024 0.000 1.048 165 V CB -0.242 31.569 31.823 -0.019 0.000 0.666 165 V HN 0.373 nan 8.190 nan 0.000 0.456 166 I N -0.022 120.549 120.570 0.001 0.000 2.163 166 I HA -0.308 3.895 4.170 0.055 0.000 0.243 166 I C 2.564 178.691 176.117 0.016 0.000 1.085 166 I CA 2.287 63.607 61.300 0.033 0.000 1.347 166 I CB -0.409 37.624 38.000 0.056 0.000 1.044 166 I HN 0.292 nan 8.210 nan 0.000 0.408 167 K N 1.030 121.429 120.400 -0.002 0.000 2.057 167 K HA -0.151 4.202 4.320 0.055 0.000 0.206 167 K C 2.192 178.791 176.600 -0.002 0.000 1.050 167 K CA 1.320 57.605 56.287 -0.002 0.000 0.935 167 K CB -0.062 32.429 32.500 -0.015 0.000 0.715 167 K HN 0.286 nan 8.250 nan 0.000 0.439 168 A N 1.224 124.037 122.820 -0.011 0.000 1.877 168 A HA -0.100 4.253 4.320 0.055 0.000 0.216 168 A C 2.338 179.915 177.584 -0.013 0.000 1.186 168 A CA 1.876 53.905 52.037 -0.014 0.000 0.620 168 A CB -0.807 18.179 19.000 -0.022 0.000 0.822 168 A HN 0.470 nan 8.150 nan 0.000 0.443 169 A N -0.138 122.671 122.820 -0.019 0.000 1.902 169 A HA -0.176 4.177 4.320 0.055 0.000 0.217 169 A C 2.139 179.727 177.584 0.006 0.000 1.181 169 A CA 2.047 54.063 52.037 -0.034 0.000 0.623 169 A CB -0.504 18.467 19.000 -0.048 0.000 0.818 169 A HN 0.582 nan 8.150 nan 0.000 0.443 170 K N 0.004 120.423 120.400 0.031 0.000 2.032 170 K HA -0.232 4.120 4.320 0.055 0.000 0.209 170 K C 1.848 178.479 176.600 0.051 0.000 1.048 170 K CA 1.892 58.210 56.287 0.051 0.000 0.927 170 K CB -0.254 32.269 32.500 0.039 0.000 0.712 170 K HN 0.631 nan 8.250 nan 0.000 0.441 171 E N 0.078 120.299 120.200 0.034 0.000 2.110 171 E HA -0.164 4.219 4.350 0.055 0.000 0.193 171 E C 1.991 178.627 176.600 0.060 0.000 0.988 171 E CA 1.420 57.844 56.400 0.040 0.000 0.804 171 E CB 0.050 29.764 29.700 0.024 0.000 0.745 171 E HN 0.155 nan 8.360 nan 0.000 0.458 172 V N 1.005 120.950 119.914 0.052 0.000 2.358 172 V HA -0.217 3.936 4.120 0.055 0.000 0.246 172 V C 2.287 178.467 176.094 0.144 0.000 1.047 172 V CA 2.007 64.354 62.300 0.079 0.000 1.035 172 V CB -0.686 31.151 31.823 0.024 0.000 0.658 172 V HN 0.301 nan 8.190 nan 0.000 0.452 173 T N 0.728 115.353 114.554 0.117 0.000 2.746 173 T HA -0.130 4.253 4.350 0.055 0.000 0.267 173 T C 1.903 176.743 174.700 0.234 0.000 1.039 173 T CA 1.586 63.806 62.100 0.201 0.000 1.142 173 T CB -0.310 68.669 68.868 0.185 0.000 0.866 173 T HN 0.295 nan 8.240 nan 0.000 0.444 174 L N 0.781 122.094 121.223 0.151 0.000 2.017 174 L HA -0.108 4.265 4.340 0.055 0.000 0.208 174 L C 3.098 180.041 176.870 0.122 0.000 1.073 174 L CA 1.316 56.228 54.840 0.119 0.000 0.745 174 L CB -0.792 41.313 42.059 0.076 0.000 0.894 174 L HN 0.236 nan 8.230 nan 0.000 0.432 175 A N -0.435 122.462 122.820 0.128 0.000 1.883 175 A HA -0.319 4.034 4.320 0.055 0.000 0.217 175 A C 2.233 179.909 177.584 0.154 0.000 1.186 175 A CA 1.995 54.103 52.037 0.120 0.000 0.624 175 A CB -1.087 17.984 19.000 0.118 0.000 0.822 175 A HN 0.497 nan 8.150 nan 0.000 0.444 176 Y N 0.858 121.234 120.300 0.126 0.000 2.128 176 Y HA -0.134 4.449 4.550 0.055 0.000 0.284 176 Y C 2.468 178.424 175.900 0.094 0.000 1.154 176 Y CA 1.679 59.866 58.100 0.145 0.000 1.149 176 Y CB -0.879 37.753 38.460 0.287 0.000 0.976 176 Y HN 0.222 nan 8.280 nan 0.000 0.505 177 G N -0.566 108.307 108.800 0.120 0.000 2.469 177 G HA2 -0.286 3.707 3.960 0.055 0.000 0.219 177 G HA3 -0.286 3.707 3.960 0.055 0.000 0.219 177 G C 1.875 176.723 174.900 -0.086 0.000 1.150 177 G CA 0.888 45.984 45.100 -0.006 0.000 0.763 177 G HN 0.645 nan 8.290 nan 0.000 0.561 178 G N 1.193 109.970 108.800 -0.038 0.000 2.402 178 G HA2 -0.142 3.851 3.960 0.055 0.000 0.216 178 G HA3 -0.142 3.851 3.960 0.055 0.000 0.216 178 G C 1.881 176.734 174.900 -0.077 0.000 1.162 178 G CA 1.257 46.334 45.100 -0.038 0.000 0.777 178 G HN 0.576 nan 8.290 nan 0.000 0.539 179 M N -1.860 117.674 119.600 -0.109 0.000 2.435 179 M HA 0.458 4.971 4.480 0.055 0.000 0.265 179 M C 0.886 177.075 176.300 -0.186 0.000 1.104 179 M CA 0.369 55.603 55.300 -0.111 0.000 1.140 179 M CB 0.370 32.932 32.600 -0.064 0.000 1.372 179 M HN 0.059 nan 8.290 nan 0.000 0.456 180 R N 0.000 120.294 120.500 -0.343 0.000 2.786 180 R HA 0.000 4.373 4.340 0.055 0.000 0.208 180 R CA 0.000 55.887 56.100 -0.355 0.000 0.921 180 R CB 0.000 30.194 30.300 -0.177 0.000 0.687 180 R HN 0.000 nan 8.270 nan 0.000 0.535