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 2g84_1_B DATA FIRST_RESID -1 DATA SEQUENCE GHMNDALHIG LPPFLVQANN EPRVLAAPEA RMGYVLELVR ANIAADGGPF DATA SEQUENCE AAAVFERDSG LLIAAGTNRV VPGRCSAAHA EILALSLAQA KLDTHDLSAD DATA SEQUENCE GLPACELVTS AEPCVMCFGA VIWSGVRSLV CAARSDDVEA IGFDEGPRPE DATA SEQUENCE NWMGGLEARG ITVTTGLLRD AACALLREYN AC 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 3.959 3.960 -0.001 0.000 0.244 -1 G C 0.000 174.959 174.900 0.099 0.000 0.946 -1 G CA 0.000 45.172 45.100 0.120 0.000 0.502 0 H N 0.122 119.208 119.070 0.026 0.000 3.004 0 H HA 0.613 5.168 4.556 -0.001 0.000 0.316 0 H C 0.231 175.554 175.328 -0.008 0.000 1.014 0 H CA 0.774 56.831 56.048 0.015 0.000 1.454 0 H CB 0.192 29.960 29.762 0.010 0.000 1.472 0 H HN 0.406 nan 8.280 nan 0.000 0.571 1 M N 4.425 123.624 119.600 -0.670 0.000 2.446 1 M HA 0.150 4.630 4.480 -0.001 0.000 0.294 1 M C 0.545 176.523 176.300 -0.536 0.000 1.158 1 M CA -0.969 54.034 55.300 -0.494 0.000 0.899 1 M CB 2.249 34.702 32.600 -0.245 0.000 1.687 1 M HN 0.599 nan 8.290 nan 0.000 0.455 2 N N 1.244 119.749 118.700 -0.325 0.000 2.309 2 N HA -0.112 4.627 4.740 -0.001 0.000 0.182 2 N C 0.464 175.912 175.510 -0.102 0.000 1.018 2 N CA 1.260 54.211 53.050 -0.165 0.000 0.876 2 N CB 0.079 38.532 38.487 -0.058 0.000 0.972 2 N HN 0.649 nan 8.380 nan 0.000 0.434 3 D N -1.465 118.876 120.400 -0.098 0.000 2.538 3 D HA 0.423 5.062 4.640 -0.001 0.000 0.231 3 D C -0.376 175.899 176.300 -0.042 0.000 1.229 3 D CA -0.386 53.581 54.000 -0.055 0.000 0.828 3 D CB 0.064 40.839 40.800 -0.042 0.000 1.035 3 D HN 0.058 nan 8.370 nan 0.000 0.495 4 A N -0.153 122.636 122.820 -0.052 0.000 2.597 4 A HA 0.520 4.840 4.320 -0.001 0.000 0.292 4 A C -2.001 175.582 177.584 -0.001 0.000 1.057 4 A CA -0.958 51.073 52.037 -0.010 0.000 0.674 4 A CB 0.943 19.958 19.000 0.026 0.000 1.278 4 A HN 0.142 nan 8.150 nan 0.000 0.416 5 L N 2.249 123.486 121.223 0.022 0.000 2.281 5 L HA 0.547 4.886 4.340 -0.001 0.000 0.285 5 L C -0.357 176.560 176.870 0.078 0.000 1.074 5 L CA 0.383 55.246 54.840 0.039 0.000 0.817 5 L CB 0.330 42.402 42.059 0.021 0.000 1.168 5 L HN 0.741 nan 8.230 nan 0.000 0.434 6 H N 7.043 126.101 119.070 -0.020 0.000 3.013 6 H HA 0.356 4.912 4.556 -0.001 0.000 0.326 6 H C -1.439 173.886 175.328 -0.005 0.000 0.973 6 H CA -0.651 55.386 56.048 -0.018 0.000 1.369 6 H CB 1.249 30.994 29.762 -0.029 0.000 1.598 6 H HN 0.448 nan 8.280 nan 0.000 0.518 7 I N 4.657 125.111 120.570 -0.193 0.000 2.330 7 I HA 0.197 4.366 4.170 -0.001 0.000 0.286 7 I C 1.280 177.284 176.117 -0.189 0.000 1.025 7 I CA -0.300 60.940 61.300 -0.101 0.000 1.197 7 I CB 0.664 38.624 38.000 -0.068 0.000 1.358 7 I HN 0.613 nan 8.210 nan 0.000 0.467 8 G N 6.867 115.637 108.800 -0.051 0.000 2.569 8 G HA2 0.512 4.472 3.960 -0.001 0.000 0.249 8 G HA3 0.512 4.472 3.960 -0.001 0.000 0.249 8 G C -0.303 174.563 174.900 -0.056 0.000 1.216 8 G CA -0.500 44.581 45.100 -0.033 0.000 0.845 8 G HN 0.515 nan 8.290 nan 0.000 0.568 9 L N 2.288 123.464 121.223 -0.077 0.000 2.329 9 L HA 0.379 4.718 4.340 -0.001 0.000 0.279 9 L C -1.800 174.997 176.870 -0.121 0.000 1.014 9 L CA -1.945 52.821 54.840 -0.125 0.000 0.814 9 L CB 2.076 44.036 42.059 -0.165 0.000 1.257 9 L HN 0.368 nan 8.230 nan 0.000 0.424 10 P HA 0.177 nan 4.420 nan 0.000 0.272 10 P C -2.288 174.909 177.300 -0.171 0.000 1.240 10 P CA -1.378 61.663 63.100 -0.098 0.000 0.791 10 P CB 0.113 31.823 31.700 0.018 0.000 0.978 11 P HA -0.194 nan 4.420 nan 0.000 0.216 11 P C 1.497 178.781 177.300 -0.027 0.000 1.153 11 P CA 1.524 64.618 63.100 -0.009 0.000 0.858 11 P CB -0.575 31.162 31.700 0.062 0.000 0.789 12 F N -1.117 118.840 119.950 0.012 0.000 2.269 12 F HA -0.080 4.447 4.527 -0.001 0.000 0.301 12 F C 1.794 177.602 175.800 0.014 0.000 1.082 12 F CA 0.867 58.875 58.000 0.013 0.000 1.360 12 F CB -1.374 37.626 39.000 -0.001 0.000 1.041 12 F HN -0.187 nan 8.300 nan 0.000 0.512 13 L N 0.399 120.969 121.223 -1.089 0.000 2.249 13 L HA 0.096 4.435 4.340 -0.001 0.000 0.207 13 L C 2.155 178.830 176.870 -0.325 0.000 1.090 13 L CA 0.930 55.276 54.840 -0.823 0.000 0.802 13 L CB -0.595 40.867 42.059 -0.996 0.000 0.947 13 L HN 0.079 nan 8.230 nan 0.000 0.453 14 V N -0.342 119.426 119.914 -0.243 0.000 2.295 14 V HA -0.335 3.784 4.120 -0.001 0.000 0.246 14 V C 2.489 178.544 176.094 -0.064 0.000 1.049 14 V CA 2.031 64.260 62.300 -0.118 0.000 1.024 14 V CB -0.738 31.038 31.823 -0.079 0.000 0.648 14 V HN 0.520 nan 8.190 nan 0.000 0.447 15 Q N 0.025 119.803 119.800 -0.037 0.000 2.084 15 Q HA -0.153 4.186 4.340 -0.001 0.000 0.202 15 Q C 2.423 178.451 176.000 0.047 0.000 0.978 15 Q CA 1.791 57.607 55.803 0.021 0.000 0.844 15 Q CB -0.507 28.268 28.738 0.062 0.000 0.898 15 Q HN 0.665 nan 8.270 nan 0.000 0.426 16 A N 1.166 124.026 122.820 0.067 0.000 1.940 16 A HA -0.226 4.093 4.320 -0.001 0.000 0.219 16 A C 1.543 179.162 177.584 0.058 0.000 1.176 16 A CA 1.897 54.022 52.037 0.147 0.000 0.631 16 A CB -0.540 18.561 19.000 0.168 0.000 0.814 16 A HN 0.369 nan 8.150 nan 0.000 0.446 17 N N -0.932 117.763 118.700 -0.009 0.000 2.412 17 N HA 0.034 4.773 4.740 -0.001 0.000 0.184 17 N C 0.242 175.733 175.510 -0.031 0.000 1.101 17 N CA 0.674 53.703 53.050 -0.035 0.000 0.881 17 N CB 0.096 38.547 38.487 -0.060 0.000 0.969 17 N HN 0.615 nan 8.380 nan 0.000 0.459 18 N N -0.597 118.093 118.700 -0.017 0.000 2.184 18 N HA 0.060 4.800 4.740 -0.001 0.000 0.234 18 N C -1.121 174.384 175.510 -0.008 0.000 1.282 18 N CA -0.108 52.932 53.050 -0.016 0.000 0.877 18 N CB 1.107 39.586 38.487 -0.014 0.000 1.184 18 N HN 0.134 nan 8.380 nan 0.000 0.510 19 E N 2.253 122.450 120.200 -0.004 0.000 2.171 19 E HA 0.280 4.629 4.350 -0.001 0.000 0.271 19 E C -2.542 174.043 176.600 -0.025 0.000 0.916 19 E CA -2.427 53.971 56.400 -0.003 0.000 0.774 19 E CB 1.546 31.255 29.700 0.015 0.000 1.128 19 E HN -0.043 nan 8.360 nan 0.000 0.403 20 P HA 0.073 nan 4.420 nan 0.000 0.268 20 P C -1.039 176.231 177.300 -0.050 0.000 1.204 20 P CA 0.090 63.171 63.100 -0.032 0.000 0.768 20 P CB 0.588 32.276 31.700 -0.019 0.000 0.842 21 R N 2.050 122.514 120.500 -0.061 0.000 2.523 21 R HA 0.438 4.777 4.340 -0.001 0.000 0.278 21 R C -2.004 174.281 176.300 -0.024 0.000 1.150 21 R CA -0.567 55.482 56.100 -0.085 0.000 0.987 21 R CB 1.443 31.622 30.300 -0.202 0.000 1.232 21 R HN 0.217 nan 8.270 nan 0.000 0.424 22 V N 6.510 126.421 119.914 -0.006 0.000 2.407 22 V HA 0.462 4.582 4.120 -0.001 0.000 0.291 22 V C -0.472 175.633 176.094 0.018 0.000 1.018 22 V CA -0.634 61.686 62.300 0.032 0.000 0.842 22 V CB 1.685 33.518 31.823 0.016 0.000 0.996 22 V HN 0.628 nan 8.190 nan 0.000 0.426 23 L N 4.312 125.555 121.223 0.032 0.000 2.401 23 L HA 0.509 4.848 4.340 -0.001 0.000 0.263 23 L C 1.181 177.990 176.870 -0.103 0.000 1.004 23 L CA -0.381 54.432 54.840 -0.045 0.000 0.881 23 L CB 1.497 43.516 42.059 -0.066 0.000 1.219 23 L HN 0.730 nan 8.230 nan 0.000 0.441 24 A N 2.454 125.235 122.820 -0.066 0.000 1.873 24 A HA 0.188 4.508 4.320 -0.001 0.000 0.215 24 A C 1.362 178.890 177.584 -0.094 0.000 1.186 24 A CA 1.179 53.177 52.037 -0.066 0.000 0.616 24 A CB -0.048 18.930 19.000 -0.037 0.000 0.823 24 A HN 0.653 nan 8.150 nan 0.000 0.442 25 A N -0.153 122.615 122.820 -0.087 0.000 2.425 25 A HA 0.495 4.814 4.320 -0.001 0.000 0.249 25 A C -1.092 176.419 177.584 -0.122 0.000 1.084 25 A CA -0.985 51.002 52.037 -0.082 0.000 0.781 25 A CB 0.017 18.984 19.000 -0.055 0.000 1.019 25 A HN 0.196 nan 8.150 nan 0.000 0.490 26 P HA -0.179 nan 4.420 nan 0.000 0.216 26 P C 0.815 178.056 177.300 -0.099 0.000 1.153 26 P CA 1.647 64.678 63.100 -0.115 0.000 0.858 26 P CB 0.206 31.865 31.700 -0.067 0.000 0.789 27 E N -0.851 119.312 120.200 -0.061 0.000 2.208 27 E HA -0.031 4.318 4.350 -0.001 0.000 0.193 27 E C 2.076 178.658 176.600 -0.030 0.000 0.988 27 E CA 1.043 57.422 56.400 -0.035 0.000 0.828 27 E CB -0.831 28.857 29.700 -0.020 0.000 0.763 27 E HN 0.155 nan 8.360 nan 0.000 0.478 28 A N 1.016 123.806 122.820 -0.050 0.000 1.898 28 A HA -0.174 4.145 4.320 -0.001 0.000 0.216 28 A C 1.999 179.565 177.584 -0.030 0.000 1.181 28 A CA 1.323 53.342 52.037 -0.031 0.000 0.620 28 A CB -0.271 18.701 19.000 -0.046 0.000 0.819 28 A HN 0.078 nan 8.150 nan 0.000 0.442 29 R N -1.720 118.672 120.500 -0.181 0.000 2.073 29 R HA -0.130 4.210 4.340 -0.001 0.000 0.234 29 R C 2.198 178.506 176.300 0.014 0.000 1.134 29 R CA 1.768 57.671 56.100 -0.329 0.000 0.952 29 R CB -0.390 29.390 30.300 -0.867 0.000 0.850 29 R HN 0.532 nan 8.270 nan 0.000 0.433 30 M N 0.339 119.935 119.600 -0.007 0.000 2.175 30 M HA 0.024 4.503 4.480 -0.001 0.000 0.264 30 M C 1.993 178.338 176.300 0.075 0.000 1.063 30 M CA 1.694 57.027 55.300 0.055 0.000 1.119 30 M CB -0.497 32.117 32.600 0.023 0.000 1.377 30 M HN 0.176 nan 8.290 nan 0.000 0.415 31 G N -1.201 107.641 108.800 0.070 0.000 2.440 31 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.218 31 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.218 31 G C 1.476 176.449 174.900 0.122 0.000 1.154 31 G CA 1.102 46.246 45.100 0.074 0.000 0.767 31 G HN 0.564 nan 8.290 nan 0.000 0.552 32 Y N 1.241 121.583 120.300 0.070 0.000 2.181 32 Y HA -0.101 4.448 4.550 -0.001 0.000 0.288 32 Y C 2.833 178.802 175.900 0.116 0.000 1.146 32 Y CA 1.377 59.542 58.100 0.108 0.000 1.164 32 Y CB -0.378 38.188 38.460 0.177 0.000 0.982 32 Y HN 0.035 nan 8.280 nan 0.000 0.515 33 V N 0.645 120.615 119.914 0.093 0.000 2.392 33 V HA -0.350 3.770 4.120 -0.001 0.000 0.249 33 V C 2.459 178.506 176.094 -0.078 0.000 1.059 33 V CA 2.112 64.414 62.300 0.004 0.000 1.051 33 V CB -0.781 31.124 31.823 0.137 0.000 0.658 33 V HN 0.458 nan 8.190 nan 0.000 0.455 34 L N -0.537 120.657 121.223 -0.048 0.000 2.141 34 L HA -0.166 4.173 4.340 -0.001 0.000 0.209 34 L C 2.516 179.313 176.870 -0.122 0.000 1.094 34 L CA 1.461 56.257 54.840 -0.075 0.000 0.763 34 L CB -0.685 41.349 42.059 -0.042 0.000 0.908 34 L HN 0.393 nan 8.230 nan 0.000 0.437 35 E N 0.449 120.563 120.200 -0.143 0.000 2.118 35 E HA -0.220 4.129 4.350 -0.001 0.000 0.195 35 E C 2.322 178.770 176.600 -0.255 0.000 0.992 35 E CA 1.092 57.387 56.400 -0.176 0.000 0.804 35 E CB -0.147 29.459 29.700 -0.157 0.000 0.741 35 E HN 0.477 nan 8.360 nan 0.000 0.458 36 L N 0.448 121.494 121.223 -0.296 0.000 2.093 36 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 36 L C 2.445 179.191 176.870 -0.207 0.000 1.085 36 L CA 0.514 55.229 54.840 -0.209 0.000 0.755 36 L CB -0.412 41.583 42.059 -0.106 0.000 0.904 36 L HN 0.053 nan 8.230 nan 0.000 0.435 37 V N 0.115 119.923 119.914 -0.177 0.000 2.255 37 V HA -0.311 3.808 4.120 -0.001 0.000 0.247 37 V C 2.732 178.686 176.094 -0.233 0.000 1.051 37 V CA 2.073 64.256 62.300 -0.194 0.000 1.018 37 V CB -0.571 31.133 31.823 -0.199 0.000 0.641 37 V HN 0.417 nan 8.190 nan 0.000 0.445 38 R N 0.844 121.211 120.500 -0.222 0.000 2.081 38 R HA -0.069 4.271 4.340 -0.001 0.000 0.235 38 R C 2.147 178.272 176.300 -0.292 0.000 1.131 38 R CA 1.871 57.849 56.100 -0.204 0.000 0.960 38 R CB -0.989 29.219 30.300 -0.153 0.000 0.856 38 R HN 0.454 nan 8.270 nan 0.000 0.436 39 A N 0.186 122.723 122.820 -0.472 0.000 1.933 39 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 39 A C 2.033 179.066 177.584 -0.918 0.000 1.175 39 A CA 1.836 53.394 52.037 -0.798 0.000 0.628 39 A CB -0.807 17.426 19.000 -1.278 0.000 0.814 39 A HN 0.520 nan 8.150 nan 0.000 0.444 40 N N -0.025 118.248 118.700 -0.712 0.000 2.188 40 N HA -0.055 4.684 4.740 -0.001 0.000 0.184 40 N C 1.450 176.910 175.510 -0.083 0.000 1.018 40 N CA 1.497 54.418 53.050 -0.214 0.000 0.858 40 N CB -0.355 38.150 38.487 0.030 0.000 0.989 40 N HN 0.523 nan 8.380 nan 0.000 0.426 41 I N 0.079 120.579 120.570 -0.117 0.000 2.226 41 I HA -0.213 3.956 4.170 -0.001 0.000 0.245 41 I C 2.177 178.296 176.117 0.003 0.000 1.100 41 I CA 1.071 62.370 61.300 -0.003 0.000 1.374 41 I CB -0.377 37.640 38.000 0.028 0.000 1.057 41 I HN 0.165 nan 8.210 nan 0.000 0.413 42 A N 0.618 123.397 122.820 -0.070 0.000 2.019 42 A HA 0.011 4.330 4.320 -0.001 0.000 0.219 42 A C 2.077 179.659 177.584 -0.003 0.000 1.164 42 A CA 1.574 53.583 52.037 -0.048 0.000 0.644 42 A CB -0.519 18.426 19.000 -0.092 0.000 0.805 42 A HN 0.417 nan 8.150 nan 0.000 0.449 43 A N -0.861 121.968 122.820 0.015 0.000 2.640 43 A HA 0.428 4.747 4.320 -0.001 0.000 0.282 43 A C 0.194 177.847 177.584 0.114 0.000 1.357 43 A CA 0.440 52.541 52.037 0.107 0.000 0.946 43 A CB -0.243 18.912 19.000 0.259 0.000 1.065 43 A HN 0.363 nan 8.150 nan 0.000 0.541 44 D N -1.646 118.807 120.400 0.088 0.000 3.090 44 D HA -0.143 4.496 4.640 -0.001 0.000 0.215 44 D C 0.636 177.008 176.300 0.121 0.000 1.140 44 D CA 1.603 55.663 54.000 0.099 0.000 0.937 44 D CB -1.411 39.440 40.800 0.086 0.000 1.108 44 D HN 0.702 nan 8.370 nan 0.000 0.420 45 G N -0.791 108.081 108.800 0.121 0.000 2.601 45 G HA2 0.643 4.602 3.960 -0.001 0.000 0.317 45 G HA3 0.643 4.602 3.960 -0.001 0.000 0.317 45 G C 0.564 175.517 174.900 0.089 0.000 1.246 45 G CA -0.040 45.130 45.100 0.117 0.000 1.012 45 G HN 0.230 nan 8.290 nan 0.000 0.494 46 G N -0.922 107.912 108.800 0.055 0.000 2.599 46 G HA2 0.490 4.450 3.960 -0.001 0.000 0.264 46 G HA3 0.490 4.450 3.960 -0.001 0.000 0.264 46 G C -1.987 172.689 174.900 -0.372 0.000 1.200 46 G CA -0.966 44.080 45.100 -0.090 0.000 0.896 46 G HN 0.415 nan 8.290 nan 0.000 0.536 47 P HA 0.278 nan 4.420 nan 0.000 0.218 47 P C -1.221 175.289 177.300 -1.316 0.000 1.793 47 P CA -0.018 62.442 63.100 -1.065 0.000 0.941 47 P CB -0.495 30.404 31.700 -1.335 0.000 1.919 48 F N 0.518 120.271 119.950 -0.327 0.000 2.581 48 F HA 0.679 5.205 4.527 -0.001 0.000 0.311 48 F C -0.053 175.659 175.800 -0.147 0.000 1.113 48 F CA -0.872 56.971 58.000 -0.261 0.000 0.935 48 F CB 1.998 40.794 39.000 -0.340 0.000 1.232 48 F HN 0.025 nan 8.300 nan 0.000 0.445 49 A N 1.447 124.312 122.820 0.075 0.000 2.587 49 A HA 1.030 5.349 4.320 -0.001 0.000 0.293 49 A C -1.693 175.932 177.584 0.069 0.000 1.087 49 A CA -0.370 51.701 52.037 0.057 0.000 0.692 49 A CB 1.811 20.821 19.000 0.016 0.000 1.291 49 A HN 1.495 nan 8.150 nan 0.000 0.407 50 A N -0.602 122.257 122.820 0.066 0.000 2.606 50 A HA 1.022 5.342 4.320 -0.001 0.000 0.293 50 A C -0.640 176.986 177.584 0.071 0.000 1.082 50 A CA 0.010 52.096 52.037 0.082 0.000 0.685 50 A CB 1.139 20.181 19.000 0.070 0.000 1.284 50 A HN 2.671 nan 8.150 nan 0.000 0.408 51 A N -0.016 122.862 122.820 0.098 0.000 2.549 51 A HA 0.697 5.017 4.320 -0.001 0.000 0.297 51 A C -1.312 176.245 177.584 -0.044 0.000 1.061 51 A CA -0.429 51.590 52.037 -0.031 0.000 0.690 51 A CB 1.294 20.220 19.000 -0.124 0.000 1.287 51 A HN 1.549 nan 8.150 nan 0.000 0.402 52 V N 1.836 121.651 119.914 -0.166 0.000 2.407 52 V HA 0.561 4.681 4.120 -0.001 0.000 0.278 52 V C -0.838 175.107 176.094 -0.249 0.000 1.037 52 V CA 0.075 62.326 62.300 -0.080 0.000 0.900 52 V CB 0.493 32.288 31.823 -0.046 0.000 0.983 52 V HN 0.668 nan 8.190 nan 0.000 0.459 53 F N 1.566 121.534 119.950 0.032 0.000 2.561 53 F HA 0.439 4.966 4.527 -0.001 0.000 0.321 53 F C 0.491 176.299 175.800 0.012 0.000 1.065 53 F CA -0.813 57.200 58.000 0.021 0.000 0.934 53 F CB 1.396 40.411 39.000 0.024 0.000 1.215 53 F HN 0.359 nan 8.300 nan 0.000 0.471 54 E N 2.768 123.088 120.200 0.200 0.000 2.376 54 E HA 0.010 4.359 4.350 -0.001 0.000 0.266 54 E C 1.159 177.832 176.600 0.123 0.000 1.009 54 E CA 0.091 56.563 56.400 0.120 0.000 0.902 54 E CB 0.794 30.539 29.700 0.075 0.000 0.972 54 E HN 0.710 nan 8.360 nan 0.000 0.439 55 R N 3.801 124.351 120.500 0.084 0.000 2.083 55 R HA -0.184 4.155 4.340 -0.001 0.000 0.237 55 R C 0.776 177.092 176.300 0.027 0.000 1.137 55 R CA 2.098 58.231 56.100 0.056 0.000 0.951 55 R CB 0.185 30.509 30.300 0.040 0.000 0.851 55 R HN 0.501 nan 8.270 nan 0.000 0.434 56 D N -0.537 119.878 120.400 0.025 0.000 2.144 56 D HA -0.085 4.554 4.640 -0.001 0.000 0.207 56 D C 2.010 178.315 176.300 0.008 0.000 0.970 56 D CA 1.750 55.756 54.000 0.011 0.000 0.853 56 D CB -0.267 40.539 40.800 0.010 0.000 1.007 56 D HN 0.318 nan 8.370 nan 0.000 0.469 57 S N -0.519 115.194 115.700 0.022 0.000 2.414 57 S HA 0.128 4.597 4.470 -0.001 0.000 0.227 57 S C 1.876 176.492 174.600 0.027 0.000 1.022 57 S CA 1.196 59.409 58.200 0.022 0.000 0.958 57 S CB 0.026 63.243 63.200 0.029 0.000 0.797 57 S HN 0.352 nan 8.310 nan 0.000 0.493 58 G N 0.597 109.431 108.800 0.056 0.000 2.141 58 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.242 58 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.242 58 G C -0.124 174.919 174.900 0.239 0.000 0.982 58 G CA 0.118 45.266 45.100 0.080 0.000 0.662 58 G HN 0.772 nan 8.290 nan 0.000 0.527 59 L N 1.024 122.352 121.223 0.174 0.000 2.513 59 L HA 0.568 4.907 4.340 -0.001 0.000 0.272 59 L C 0.743 177.712 176.870 0.164 0.000 1.187 59 L CA -0.288 54.633 54.840 0.134 0.000 0.895 59 L CB 0.689 42.784 42.059 0.061 0.000 1.147 59 L HN 0.320 nan 8.230 nan 0.000 0.483 60 L N 6.078 127.331 121.223 0.050 0.000 2.360 60 L HA 0.199 4.539 4.340 -0.001 0.000 0.276 60 L C 0.717 177.470 176.870 -0.195 0.000 1.121 60 L CA 0.222 54.891 54.840 -0.285 0.000 0.845 60 L CB 0.461 42.315 42.059 -0.342 0.000 1.143 60 L HN 0.825 nan 8.230 nan 0.000 0.452 61 I N 4.600 125.033 120.570 -0.229 0.000 2.729 61 I HA 0.314 4.483 4.170 -0.001 0.000 0.256 61 I C 0.733 176.772 176.117 -0.129 0.000 1.115 61 I CA 0.548 61.772 61.300 -0.128 0.000 1.446 61 I CB 0.078 38.029 38.000 -0.082 0.000 1.176 61 I HN 0.706 nan 8.210 nan 0.000 0.446 62 A N 0.311 123.029 122.820 -0.169 0.000 2.610 62 A HA 0.862 5.181 4.320 -0.001 0.000 0.291 62 A C -1.611 175.896 177.584 -0.128 0.000 1.086 62 A CA -0.244 51.722 52.037 -0.119 0.000 0.677 62 A CB 1.168 20.121 19.000 -0.078 0.000 1.278 62 A HN 0.119 nan 8.150 nan 0.000 0.414 63 A N -0.377 122.398 122.820 -0.074 0.000 2.454 63 A HA 0.969 5.288 4.320 -0.001 0.000 0.302 63 A C -0.063 177.500 177.584 -0.035 0.000 1.079 63 A CA -0.105 51.909 52.037 -0.038 0.000 0.731 63 A CB 1.740 20.752 19.000 0.020 0.000 1.299 63 A HN 2.375 nan 8.150 nan 0.000 0.413 64 G N -0.392 108.403 108.800 -0.008 0.000 2.660 64 G HA2 0.793 4.753 3.960 -0.001 0.000 0.294 64 G HA3 0.793 4.753 3.960 -0.001 0.000 0.294 64 G C -0.612 174.309 174.900 0.035 0.000 1.369 64 G CA 0.102 45.200 45.100 -0.004 0.000 0.912 64 G HN 1.521 nan 8.290 nan 0.000 0.479 65 T N -2.060 112.522 114.554 0.047 0.000 2.841 65 T HA 0.474 4.823 4.350 -0.001 0.000 0.296 65 T C -0.532 174.216 174.700 0.079 0.000 1.166 65 T CA -0.990 61.164 62.100 0.090 0.000 1.007 65 T CB 1.621 70.598 68.868 0.182 0.000 1.253 65 T HN 0.398 nan 8.240 nan 0.000 0.511 66 N N 1.117 119.866 118.700 0.082 0.000 2.431 66 N HA 0.146 4.885 4.740 -0.001 0.000 0.265 66 N C 0.106 175.670 175.510 0.090 0.000 1.184 66 N CA -0.408 52.683 53.050 0.069 0.000 0.943 66 N CB 0.420 38.940 38.487 0.054 0.000 1.080 66 N HN 0.301 nan 8.380 nan 0.000 0.477 67 R N 2.640 123.195 120.500 0.092 0.000 2.662 67 R HA 0.121 4.460 4.340 -0.001 0.000 0.396 67 R C 1.117 177.476 176.300 0.098 0.000 1.096 67 R CA -0.224 55.929 56.100 0.089 0.000 1.081 67 R CB -0.346 29.991 30.300 0.061 0.000 1.382 67 R HN 0.342 nan 8.270 nan 0.000 0.580 68 V N 0.117 120.103 119.914 0.120 0.000 2.255 68 V HA -0.229 3.890 4.120 -0.001 0.000 0.247 68 V C 2.224 178.384 176.094 0.110 0.000 1.051 68 V CA 1.940 64.319 62.300 0.131 0.000 1.018 68 V CB -0.188 31.736 31.823 0.169 0.000 0.641 68 V HN 0.022 nan 8.190 nan 0.000 0.445 69 V N 0.757 120.740 119.914 0.115 0.000 2.255 69 V HA -0.076 4.043 4.120 -0.001 0.000 0.243 69 V C 0.272 176.417 176.094 0.085 0.000 1.038 69 V CA 2.185 64.545 62.300 0.099 0.000 1.008 69 V CB -1.951 29.937 31.823 0.108 0.000 0.645 69 V HN 0.538 nan 8.190 nan 0.000 0.449 70 P HA -0.076 nan 4.420 nan 0.000 0.222 70 P C 1.411 178.754 177.300 0.072 0.000 1.147 70 P CA 1.829 64.975 63.100 0.077 0.000 0.790 70 P CB -0.179 31.571 31.700 0.082 0.000 0.780 71 G N -0.436 108.408 108.800 0.074 0.000 3.042 71 G HA2 -0.043 3.916 3.960 -0.001 0.000 0.212 71 G HA3 -0.043 3.916 3.960 -0.001 0.000 0.212 71 G C 0.373 175.315 174.900 0.070 0.000 1.166 71 G CA -0.357 44.784 45.100 0.069 0.000 0.767 71 G HN 0.034 nan 8.290 nan 0.000 0.546 72 R N -1.642 118.899 120.500 0.070 0.000 3.264 72 R HA -0.169 4.171 4.340 -0.001 0.000 0.251 72 R C -0.506 175.832 176.300 0.063 0.000 0.971 72 R CA 0.764 56.902 56.100 0.064 0.000 0.658 72 R CB -2.750 27.586 30.300 0.060 0.000 1.095 72 R HN 0.327 nan 8.270 nan 0.000 0.443 73 C N 0.209 119.549 119.300 0.067 0.000 2.887 73 C HA 0.397 4.856 4.460 -0.001 0.000 0.379 73 C C 1.656 176.686 174.990 0.067 0.000 1.064 73 C CA 0.013 59.066 59.018 0.058 0.000 1.282 73 C CB 0.787 28.558 27.740 0.053 0.000 1.749 73 C HN 0.675 nan 8.230 nan 0.000 0.489 74 S N 3.249 118.981 115.700 0.054 0.000 2.474 74 S HA -0.039 4.431 4.470 -0.001 0.000 0.235 74 S C 1.573 176.172 174.600 -0.002 0.000 0.997 74 S CA 1.130 59.367 58.200 0.062 0.000 0.949 74 S CB -0.035 63.192 63.200 0.044 0.000 0.766 74 S HN 1.314 nan 8.310 nan 0.000 0.517 75 A N 0.876 123.677 122.820 -0.033 0.000 2.208 75 A HA 0.670 4.989 4.320 -0.001 0.000 0.209 75 A C 1.634 179.189 177.584 -0.048 0.000 1.161 75 A CA 0.468 52.439 52.037 -0.110 0.000 0.782 75 A CB -0.656 18.305 19.000 -0.065 0.000 0.816 75 A HN 0.762 nan 8.150 nan 0.000 0.477 76 A N 0.635 123.492 122.820 0.062 0.000 3.033 76 A HA 0.300 4.619 4.320 -0.001 0.000 0.250 76 A C 0.171 177.871 177.584 0.192 0.000 1.633 76 A CA -0.437 51.657 52.037 0.095 0.000 1.290 76 A CB -1.068 17.978 19.000 0.077 0.000 1.048 76 A HN 0.690 nan 8.150 nan 0.000 0.648 77 H N -0.577 118.483 119.070 -0.016 0.000 2.679 77 H HA 0.255 4.810 4.556 -0.001 0.000 0.369 77 H C 1.696 177.008 175.328 -0.026 0.000 1.178 77 H CA -0.221 55.801 56.048 -0.043 0.000 1.419 77 H CB 1.159 30.867 29.762 -0.089 0.000 1.458 77 H HN 0.473 nan 8.280 nan 0.000 0.605 78 A N 2.816 125.679 122.820 0.071 0.000 1.892 78 A HA -0.265 4.054 4.320 -0.001 0.000 0.218 78 A C 2.074 179.687 177.584 0.049 0.000 1.188 78 A CA 2.067 54.136 52.037 0.054 0.000 0.631 78 A CB -0.444 18.587 19.000 0.053 0.000 0.822 78 A HN 0.806 nan 8.150 nan 0.000 0.447 79 E N -0.108 120.122 120.200 0.050 0.000 2.077 79 E HA -0.137 4.212 4.350 -0.001 0.000 0.193 79 E C 1.883 178.502 176.600 0.032 0.000 0.989 79 E CA 1.230 57.653 56.400 0.038 0.000 0.800 79 E CB -0.254 29.464 29.700 0.030 0.000 0.746 79 E HN 0.557 nan 8.360 nan 0.000 0.452 80 I N 0.620 121.212 120.570 0.038 0.000 2.226 80 I HA -0.226 3.943 4.170 -0.001 0.000 0.245 80 I C 2.251 178.377 176.117 0.015 0.000 1.100 80 I CA 1.320 62.632 61.300 0.021 0.000 1.374 80 I CB -1.044 36.960 38.000 0.007 0.000 1.057 80 I HN 0.170 nan 8.210 nan 0.000 0.413 81 L N 0.477 121.711 121.223 0.018 0.000 2.056 81 L HA -0.164 4.176 4.340 -0.001 0.000 0.207 81 L C 2.805 179.669 176.870 -0.010 0.000 1.078 81 L CA 1.340 56.179 54.840 -0.002 0.000 0.749 81 L CB -0.656 41.400 42.059 -0.004 0.000 0.901 81 L HN 0.186 nan 8.230 nan 0.000 0.433 82 A N 0.210 123.029 122.820 -0.001 0.000 1.877 82 A HA -0.161 4.158 4.320 -0.001 0.000 0.216 82 A C 2.228 179.805 177.584 -0.011 0.000 1.186 82 A CA 1.374 53.404 52.037 -0.012 0.000 0.620 82 A CB -0.694 18.306 19.000 0.001 0.000 0.822 82 A HN 0.336 nan 8.150 nan 0.000 0.443 83 L N -0.468 120.758 121.223 0.005 0.000 2.046 83 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 83 L C 2.845 179.719 176.870 0.008 0.000 1.077 83 L CA 1.529 56.375 54.840 0.010 0.000 0.747 83 L CB -0.419 41.654 42.059 0.023 0.000 0.896 83 L HN 0.319 nan 8.230 nan 0.000 0.432 84 S N -0.094 115.609 115.700 0.006 0.000 2.387 84 S HA -0.061 4.409 4.470 -0.001 0.000 0.226 84 S C 1.964 176.558 174.600 -0.011 0.000 1.026 84 S CA 1.000 59.203 58.200 0.004 0.000 0.972 84 S CB -0.209 62.991 63.200 -0.001 0.000 0.814 84 S HN 0.270 nan 8.310 nan 0.000 0.477 85 L N 1.101 122.309 121.223 -0.024 0.000 2.141 85 L HA -0.066 4.274 4.340 -0.001 0.000 0.209 85 L C 2.736 179.587 176.870 -0.032 0.000 1.094 85 L CA 1.002 55.821 54.840 -0.036 0.000 0.763 85 L CB -0.638 41.391 42.059 -0.050 0.000 0.908 85 L HN 0.308 nan 8.230 nan 0.000 0.437 86 A N -0.234 122.568 122.820 -0.030 0.000 1.877 86 A HA -0.249 4.070 4.320 -0.001 0.000 0.216 86 A C 2.229 179.801 177.584 -0.018 0.000 1.186 86 A CA 1.521 53.540 52.037 -0.030 0.000 0.620 86 A CB -0.473 18.510 19.000 -0.029 0.000 0.822 86 A HN 0.437 nan 8.150 nan 0.000 0.443 87 Q N -0.563 119.233 119.800 -0.007 0.000 2.096 87 Q HA -0.134 4.205 4.340 -0.001 0.000 0.204 87 Q C 2.388 178.389 176.000 0.001 0.000 0.982 87 Q CA 1.530 57.334 55.803 0.001 0.000 0.850 87 Q CB -0.426 28.325 28.738 0.023 0.000 0.901 87 Q HN 0.694 nan 8.270 nan 0.000 0.422 88 A N 1.308 124.125 122.820 -0.004 0.000 1.902 88 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 88 A C 1.997 179.574 177.584 -0.011 0.000 1.181 88 A CA 1.673 53.706 52.037 -0.006 0.000 0.623 88 A CB -0.415 18.576 19.000 -0.015 0.000 0.818 88 A HN 0.228 nan 8.150 nan 0.000 0.443 89 K N -0.439 119.950 120.400 -0.017 0.000 2.097 89 K HA 0.029 4.348 4.320 -0.001 0.000 0.205 89 K C 1.425 178.016 176.600 -0.015 0.000 1.050 89 K CA 1.196 57.471 56.287 -0.019 0.000 0.938 89 K CB -0.212 32.271 32.500 -0.027 0.000 0.718 89 K HN 0.473 nan 8.250 nan 0.000 0.442 90 L N 0.591 121.805 121.223 -0.014 0.000 2.592 90 L HA 0.039 4.378 4.340 -0.001 0.000 0.227 90 L C -0.403 176.461 176.870 -0.010 0.000 1.127 90 L CA 0.020 54.852 54.840 -0.013 0.000 0.884 90 L CB 0.059 42.108 42.059 -0.017 0.000 1.065 90 L HN 0.253 nan 8.230 nan 0.000 0.457 91 D N 0.781 121.178 120.400 -0.004 0.000 2.835 91 D HA -0.163 4.477 4.640 -0.001 0.000 0.230 91 D C 0.301 176.606 176.300 0.009 0.000 1.130 91 D CA 1.267 55.269 54.000 0.003 0.000 0.738 91 D CB -1.122 39.679 40.800 0.002 0.000 1.090 91 D HN 0.389 nan 8.370 nan 0.000 0.433 92 T N -1.346 113.212 114.554 0.006 0.000 3.047 92 T HA 0.192 4.541 4.350 -0.001 0.000 0.340 92 T C 0.995 175.697 174.700 0.005 0.000 1.421 92 T CA -0.429 61.672 62.100 0.002 0.000 1.090 92 T CB 1.306 70.137 68.868 -0.061 0.000 1.292 92 T HN 0.208 nan 8.240 nan 0.000 0.480 93 H N 1.997 121.068 119.070 0.001 0.000 2.546 93 H HA 0.123 4.678 4.556 -0.001 0.000 0.277 93 H C -0.145 175.195 175.328 0.020 0.000 1.004 93 H CA 0.599 56.651 56.048 0.007 0.000 1.231 93 H CB 0.377 30.138 29.762 -0.002 0.000 1.382 93 H HN 0.437 nan 8.280 nan 0.000 0.580 94 D N 0.809 120.874 120.400 -0.558 0.000 2.454 94 D HA 0.152 4.791 4.640 -0.001 0.000 0.247 94 D C 0.814 177.000 176.300 -0.190 0.000 1.129 94 D CA -0.579 53.157 54.000 -0.440 0.000 0.877 94 D CB 0.770 41.187 40.800 -0.638 0.000 1.082 94 D HN 0.170 nan 8.370 nan 0.000 0.537 95 L N 1.908 123.077 121.223 -0.091 0.000 2.622 95 L HA 0.011 4.351 4.340 -0.001 0.000 0.233 95 L C 1.532 178.380 176.870 -0.038 0.000 1.156 95 L CA 0.432 55.243 54.840 -0.048 0.000 0.866 95 L CB -0.018 42.031 42.059 -0.016 0.000 0.980 95 L HN 0.234 nan 8.230 nan 0.000 0.448 96 S N -0.350 115.322 115.700 -0.047 0.000 2.557 96 S HA 0.302 4.771 4.470 -0.001 0.000 0.223 96 S C 0.982 175.559 174.600 -0.039 0.000 0.969 96 S CA -0.252 57.930 58.200 -0.030 0.000 0.927 96 S CB 0.103 63.294 63.200 -0.015 0.000 0.806 96 S HN 0.357 nan 8.310 nan 0.000 0.489 97 A N 1.866 124.647 122.820 -0.064 0.000 2.507 97 A HA 0.170 4.489 4.320 -0.001 0.000 0.235 97 A C 0.215 177.781 177.584 -0.031 0.000 1.070 97 A CA -0.234 51.769 52.037 -0.058 0.000 0.768 97 A CB -0.008 18.945 19.000 -0.078 0.000 1.011 97 A HN 0.295 nan 8.150 nan 0.000 0.502 98 D N 0.419 120.807 120.400 -0.021 0.000 2.493 98 D HA 0.357 4.996 4.640 -0.001 0.000 0.240 98 D C 1.349 177.642 176.300 -0.011 0.000 1.142 98 D CA 1.969 55.962 54.000 -0.012 0.000 0.872 98 D CB 0.224 41.020 40.800 -0.007 0.000 1.173 98 D HN 1.272 nan 8.370 nan 0.000 0.467 99 G N 2.347 111.142 108.800 -0.008 0.000 2.195 99 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.246 99 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.246 99 G C 0.142 175.037 174.900 -0.007 0.000 0.984 99 G CA 0.245 45.341 45.100 -0.006 0.000 0.633 99 G HN 0.511 nan 8.290 nan 0.000 0.525 100 L N 2.511 123.728 121.223 -0.011 0.000 2.399 100 L HA 0.624 4.964 4.340 -0.001 0.000 0.265 100 L C -1.152 175.716 176.870 -0.003 0.000 1.089 100 L CA -1.851 52.983 54.840 -0.010 0.000 0.802 100 L CB 0.532 42.580 42.059 -0.018 0.000 1.180 100 L HN 0.029 nan 8.230 nan 0.000 0.454 101 P HA 0.193 nan 4.420 nan 0.000 0.274 101 P C -1.174 176.132 177.300 0.012 0.000 1.231 101 P CA -0.589 62.516 63.100 0.009 0.000 0.790 101 P CB 0.695 32.405 31.700 0.016 0.000 0.951 102 A N 1.909 124.738 122.820 0.015 0.000 2.524 102 A HA 0.231 4.550 4.320 -0.001 0.000 0.250 102 A C 0.364 177.967 177.584 0.033 0.000 1.078 102 A CA -0.069 51.980 52.037 0.019 0.000 0.761 102 A CB -0.695 18.316 19.000 0.018 0.000 1.012 102 A HN 0.643 nan 8.150 nan 0.000 0.500 103 C N 1.745 121.065 119.300 0.034 0.000 2.391 103 C HA 0.744 5.203 4.460 -0.001 0.000 0.339 103 C C 0.362 175.392 174.990 0.067 0.000 1.205 103 C CA -0.433 58.617 59.018 0.053 0.000 1.937 103 C CB 1.028 28.790 27.740 0.036 0.000 2.341 103 C HN 0.942 nan 8.230 nan 0.000 0.516 104 E N 1.239 121.503 120.200 0.107 0.000 2.248 104 E HA 0.609 4.958 4.350 -0.001 0.000 0.267 104 E C -1.792 174.902 176.600 0.158 0.000 0.877 104 E CA -0.621 55.850 56.400 0.118 0.000 0.759 104 E CB 1.394 31.169 29.700 0.124 0.000 1.182 104 E HN 0.562 nan 8.360 nan 0.000 0.418 105 L N 5.228 126.527 121.223 0.127 0.000 2.265 105 L HA 0.400 4.740 4.340 -0.001 0.000 0.289 105 L C -1.504 175.463 176.870 0.162 0.000 1.033 105 L CA -0.553 54.370 54.840 0.138 0.000 0.814 105 L CB 1.433 43.546 42.059 0.090 0.000 1.203 105 L HN 0.406 nan 8.230 nan 0.000 0.423 106 V N 4.535 124.589 119.914 0.233 0.000 2.347 106 V HA 0.543 4.662 4.120 -0.001 0.000 0.280 106 V C 0.195 176.397 176.094 0.179 0.000 1.021 106 V CA -0.346 62.081 62.300 0.212 0.000 0.847 106 V CB 1.323 33.321 31.823 0.291 0.000 0.990 106 V HN 0.848 nan 8.190 nan 0.000 0.444 107 T N 2.214 116.845 114.554 0.128 0.000 2.893 107 T HA 0.296 4.645 4.350 -0.001 0.000 0.293 107 T C 1.103 175.858 174.700 0.092 0.000 1.027 107 T CA 0.167 62.329 62.100 0.104 0.000 0.988 107 T CB 1.767 70.687 68.868 0.086 0.000 1.043 107 T HN 0.818 nan 8.240 nan 0.000 0.461 108 S N 2.530 118.283 115.700 0.089 0.000 2.474 108 S HA 0.393 4.862 4.470 -0.001 0.000 0.235 108 S C 0.763 175.420 174.600 0.094 0.000 0.997 108 S CA 0.328 58.570 58.200 0.070 0.000 0.949 108 S CB -0.139 63.080 63.200 0.032 0.000 0.766 108 S HN 1.099 nan 8.310 nan 0.000 0.517 109 A N 0.294 123.186 122.820 0.119 0.000 2.606 109 A HA 0.601 4.921 4.320 -0.001 0.000 0.293 109 A C -0.953 176.662 177.584 0.051 0.000 1.082 109 A CA -0.954 51.150 52.037 0.111 0.000 0.685 109 A CB 0.742 19.868 19.000 0.210 0.000 1.284 109 A HN 0.306 nan 8.150 nan 0.000 0.408 110 E N 1.973 122.206 120.200 0.054 0.000 2.437 110 E HA 0.217 4.566 4.350 -0.001 0.000 0.263 110 E C -2.123 174.384 176.600 -0.155 0.000 1.030 110 E CA -0.990 55.424 56.400 0.024 0.000 0.934 110 E CB 0.342 30.110 29.700 0.112 0.000 0.943 110 E HN 0.433 nan 8.360 nan 0.000 0.444 111 P HA -0.006 nan 4.420 nan 0.000 0.275 111 P C 0.061 177.146 177.300 -0.358 0.000 1.228 111 P CA -0.494 62.460 63.100 -0.244 0.000 0.786 111 P CB 0.479 32.095 31.700 -0.140 0.000 0.927 112 C N 1.156 120.322 119.300 -0.224 0.000 2.633 112 C HA 0.142 4.601 4.460 -0.001 0.000 0.345 112 C C 2.169 177.059 174.990 -0.165 0.000 1.384 112 C CA -0.297 58.606 59.018 -0.192 0.000 2.418 112 C CB -0.577 27.129 27.740 -0.056 0.000 2.425 112 C HN 0.512 nan 8.230 nan 0.000 0.705 113 V N 2.142 121.970 119.914 -0.143 0.000 2.407 113 V HA -0.225 3.894 4.120 -0.001 0.000 0.248 113 V C 2.311 178.435 176.094 0.050 0.000 1.055 113 V CA 2.763 65.028 62.300 -0.058 0.000 1.049 113 V CB -0.917 30.869 31.823 -0.061 0.000 0.662 113 V HN 0.985 nan 8.190 nan 0.000 0.455 114 M N -0.856 118.735 119.600 -0.014 0.000 2.086 114 M HA -0.222 4.257 4.480 -0.001 0.000 0.261 114 M C 2.208 178.489 176.300 -0.032 0.000 1.067 114 M CA 2.879 58.158 55.300 -0.036 0.000 1.116 114 M CB -0.424 32.095 32.600 -0.134 0.000 1.348 114 M HN 0.519 nan 8.290 nan 0.000 0.407 115 C N 0.033 119.314 119.300 -0.032 0.000 2.450 115 C HA -0.076 4.383 4.460 -0.001 0.000 0.279 115 C C 2.418 177.401 174.990 -0.013 0.000 1.335 115 C CA 0.222 59.226 59.018 -0.022 0.000 1.749 115 C CB -1.445 26.296 27.740 0.002 0.000 1.963 115 C HN 0.750 nan 8.230 nan 0.000 0.501 116 F N 2.779 122.627 119.950 -0.169 0.000 2.091 116 F HA -0.064 4.462 4.527 -0.001 0.000 0.299 116 F C 2.191 177.874 175.800 -0.195 0.000 1.103 116 F CA 1.966 59.867 58.000 -0.165 0.000 1.228 116 F CB -0.930 37.945 39.000 -0.208 0.000 0.984 116 F HN 0.195 nan 8.300 nan 0.000 0.477 117 G N -0.298 108.309 108.800 -0.320 0.000 2.418 117 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.217 117 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.217 117 G C 1.823 176.381 174.900 -0.570 0.000 1.158 117 G CA 0.953 45.710 45.100 -0.572 0.000 0.771 117 G HN 0.683 nan 8.290 nan 0.000 0.545 118 A N 0.050 122.741 122.820 -0.215 0.000 1.933 118 A HA 0.073 4.392 4.320 -0.001 0.000 0.218 118 A C 2.598 180.110 177.584 -0.120 0.000 1.175 118 A CA 1.799 53.789 52.037 -0.078 0.000 0.628 118 A CB -0.587 18.408 19.000 -0.009 0.000 0.814 118 A HN 0.262 nan 8.150 nan 0.000 0.444 119 V N 0.178 119.989 119.914 -0.172 0.000 2.343 119 V HA -0.266 3.854 4.120 -0.001 0.000 0.247 119 V C 2.409 178.374 176.094 -0.215 0.000 1.051 119 V CA 1.989 64.210 62.300 -0.131 0.000 1.036 119 V CB -0.635 31.141 31.823 -0.079 0.000 0.654 119 V HN 0.585 nan 8.190 nan 0.000 0.451 120 I N -1.170 119.117 120.570 -0.472 0.000 2.208 120 I HA -0.294 3.876 4.170 -0.001 0.000 0.245 120 I C 2.246 178.179 176.117 -0.306 0.000 1.097 120 I CA 2.140 63.099 61.300 -0.569 0.000 1.363 120 I CB -0.317 37.050 38.000 -1.056 0.000 1.051 120 I HN 0.393 nan 8.210 nan 0.000 0.413 121 W N 0.357 121.614 121.300 -0.072 0.000 2.800 121 W HA -0.067 4.592 4.660 -0.001 0.000 0.249 121 W C 2.725 179.245 176.519 0.001 0.000 1.294 121 W CA 0.352 57.683 57.345 -0.024 0.000 1.402 121 W CB -0.267 29.184 29.460 -0.015 0.000 1.126 121 W HN 0.157 nan 8.180 nan 0.000 0.652 122 S N -0.269 115.520 115.700 0.150 0.000 2.436 122 S HA 0.204 4.674 4.470 -0.001 0.000 0.228 122 S C 1.888 176.522 174.600 0.056 0.000 1.014 122 S CA 0.816 59.076 58.200 0.101 0.000 0.950 122 S CB -0.321 62.908 63.200 0.048 0.000 0.784 122 S HN 0.439 nan 8.310 nan 0.000 0.504 123 G N 0.874 109.700 108.800 0.044 0.000 2.175 123 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.244 123 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.244 123 G C 0.253 175.158 174.900 0.008 0.000 0.982 123 G CA 0.144 45.253 45.100 0.015 0.000 0.641 123 G HN 1.608 nan 8.290 nan 0.000 0.527 124 V N -1.634 118.287 119.914 0.013 0.000 2.999 124 V HA 0.514 4.633 4.120 -0.001 0.000 0.307 124 V C 1.368 177.472 176.094 0.016 0.000 1.084 124 V CA 0.757 63.068 62.300 0.019 0.000 1.155 124 V CB 0.919 32.760 31.823 0.030 0.000 0.975 124 V HN 0.297 nan 8.190 nan 0.000 0.490 125 R N 1.544 122.057 120.500 0.022 0.000 2.334 125 R HA 0.337 4.676 4.340 -0.001 0.000 0.212 125 R C 0.528 176.842 176.300 0.023 0.000 0.897 125 R CA 0.560 56.671 56.100 0.018 0.000 1.056 125 R CB 0.757 31.066 30.300 0.016 0.000 1.046 125 R HN 0.824 nan 8.270 nan 0.000 0.513 126 S N 0.367 116.088 115.700 0.035 0.000 2.533 126 S HA 0.477 4.946 4.470 -0.001 0.000 0.271 126 S C -2.043 172.592 174.600 0.059 0.000 1.143 126 S CA -0.778 57.446 58.200 0.041 0.000 0.891 126 S CB 1.468 64.691 63.200 0.039 0.000 1.105 126 S HN 0.069 nan 8.310 nan 0.000 0.468 127 L N 4.797 126.061 121.223 0.067 0.000 2.381 127 L HA 0.842 5.181 4.340 -0.001 0.000 0.274 127 L C -1.624 175.298 176.870 0.088 0.000 0.988 127 L CA -0.355 54.541 54.840 0.093 0.000 0.824 127 L CB 1.805 43.941 42.059 0.128 0.000 1.263 127 L HN 0.501 nan 8.230 nan 0.000 0.410 128 V N 4.407 124.375 119.914 0.091 0.000 2.483 128 V HA 0.535 4.655 4.120 -0.001 0.000 0.297 128 V C -0.564 175.583 176.094 0.088 0.000 1.027 128 V CA -0.490 61.854 62.300 0.073 0.000 0.855 128 V CB 1.447 33.299 31.823 0.048 0.000 0.995 128 V HN 0.913 nan 8.190 nan 0.000 0.424 129 C N 2.861 122.215 119.300 0.090 0.000 2.529 129 C HA 0.887 5.346 4.460 -0.001 0.000 0.329 129 C C 1.333 176.368 174.990 0.075 0.000 1.194 129 C CA 0.086 59.163 59.018 0.098 0.000 1.779 129 C CB 1.514 29.335 27.740 0.136 0.000 2.322 129 C HN 1.012 nan 8.230 nan 0.000 0.500 130 A N 1.495 124.357 122.820 0.069 0.000 2.179 130 A HA 0.696 5.015 4.320 -0.001 0.000 0.224 130 A C 1.122 178.740 177.584 0.056 0.000 1.759 130 A CA 0.790 52.858 52.037 0.051 0.000 0.688 130 A CB -1.193 17.829 19.000 0.037 0.000 1.342 130 A HN 1.232 nan 8.150 nan 0.000 0.543 131 A N 0.508 123.362 122.820 0.057 0.000 2.445 131 A HA 0.477 4.796 4.320 -0.001 0.000 0.242 131 A C 0.396 178.030 177.584 0.083 0.000 1.075 131 A CA -0.290 51.784 52.037 0.062 0.000 0.777 131 A CB -0.048 18.988 19.000 0.060 0.000 1.013 131 A HN 0.562 nan 8.150 nan 0.000 0.493 132 R N 1.543 122.092 120.500 0.081 0.000 2.543 132 R HA 0.301 4.640 4.340 -0.001 0.000 0.268 132 R C 1.230 177.586 176.300 0.094 0.000 1.067 132 R CA -0.163 55.997 56.100 0.099 0.000 1.142 132 R CB 0.457 30.808 30.300 0.086 0.000 1.110 132 R HN 0.771 nan 8.270 nan 0.000 0.549 133 S N 1.104 116.868 115.700 0.108 0.000 2.365 133 S HA -0.172 4.298 4.470 -0.001 0.000 0.225 133 S C 1.138 175.777 174.600 0.065 0.000 1.039 133 S CA 1.666 59.906 58.200 0.066 0.000 1.033 133 S CB -0.225 63.025 63.200 0.083 0.000 0.887 133 S HN 0.560 nan 8.310 nan 0.000 0.447 134 D N 1.211 121.654 120.400 0.073 0.000 2.178 134 D HA -0.081 4.558 4.640 -0.001 0.000 0.201 134 D C 1.562 177.904 176.300 0.069 0.000 0.980 134 D CA 0.876 54.914 54.000 0.063 0.000 0.842 134 D CB -0.426 40.407 40.800 0.056 0.000 0.948 134 D HN 0.351 nan 8.370 nan 0.000 0.472 135 D N -0.018 120.426 120.400 0.074 0.000 2.117 135 D HA -0.081 4.559 4.640 -0.001 0.000 0.198 135 D C 2.328 178.693 176.300 0.109 0.000 0.982 135 D CA 0.402 54.449 54.000 0.078 0.000 0.828 135 D CB -0.202 40.639 40.800 0.069 0.000 0.967 135 D HN 0.085 nan 8.370 nan 0.000 0.464 136 V N 1.214 121.204 119.914 0.127 0.000 2.295 136 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 136 V C 2.493 178.713 176.094 0.209 0.000 1.049 136 V CA 1.890 64.306 62.300 0.194 0.000 1.024 136 V CB -0.460 31.442 31.823 0.130 0.000 0.648 136 V HN 0.125 nan 8.190 nan 0.000 0.447 137 E N 1.124 121.401 120.200 0.130 0.000 2.106 137 E HA -0.146 4.203 4.350 -0.001 0.000 0.192 137 E C 1.948 178.607 176.600 0.099 0.000 0.984 137 E CA 1.529 57.992 56.400 0.105 0.000 0.806 137 E CB -0.451 29.286 29.700 0.062 0.000 0.750 137 E HN 0.519 nan 8.360 nan 0.000 0.458 138 A N 0.568 123.444 122.820 0.094 0.000 2.209 138 A HA 0.025 4.345 4.320 -0.001 0.000 0.212 138 A C 1.895 179.536 177.584 0.095 0.000 1.158 138 A CA 1.021 53.105 52.037 0.078 0.000 0.742 138 A CB -0.827 18.211 19.000 0.064 0.000 0.790 138 A HN 0.522 nan 8.150 nan 0.000 0.472 139 I N -5.959 114.701 120.570 0.150 0.000 3.974 139 I HA 0.572 4.741 4.170 -0.001 0.000 0.334 139 I C 0.949 177.165 176.117 0.164 0.000 1.437 139 I CA 0.441 61.851 61.300 0.184 0.000 1.113 139 I CB 0.225 38.384 38.000 0.265 0.000 1.063 139 I HN 0.199 nan 8.210 nan 0.000 0.400 140 G N 0.905 109.765 108.800 0.099 0.000 2.157 140 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.239 140 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.239 140 G C -0.150 174.671 174.900 -0.132 0.000 0.982 140 G CA -0.274 44.806 45.100 -0.033 0.000 0.650 140 G HN 0.351 nan 8.290 nan 0.000 0.527 141 F N 0.927 120.926 119.950 0.081 0.000 2.397 141 F HA 0.593 5.119 4.527 -0.001 0.000 0.331 141 F C 0.416 176.216 175.800 -0.001 0.000 1.090 141 F CA -0.769 57.262 58.000 0.052 0.000 1.065 141 F CB 1.466 40.522 39.000 0.093 0.000 1.184 141 F HN -0.030 nan 8.300 nan 0.000 0.499 142 D N 2.044 122.534 120.400 0.150 0.000 2.233 142 D HA 0.144 4.783 4.640 -0.001 0.000 0.240 142 D C 0.508 176.818 176.300 0.017 0.000 1.074 142 D CA -0.159 53.876 54.000 0.057 0.000 0.838 142 D CB 1.155 41.974 40.800 0.032 0.000 1.124 142 D HN 0.483 nan 8.370 nan 0.000 0.475 143 E N 2.173 122.354 120.200 -0.031 0.000 2.371 143 E HA 0.170 4.519 4.350 -0.001 0.000 0.194 143 E C 1.155 177.691 176.600 -0.106 0.000 1.012 143 E CA 0.436 56.773 56.400 -0.106 0.000 0.860 143 E CB -0.032 29.567 29.700 -0.168 0.000 0.811 143 E HN 0.774 nan 8.360 nan 0.000 0.502 144 G N 2.634 111.397 108.800 -0.062 0.000 2.828 144 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.463 144 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.463 144 G C -2.476 172.377 174.900 -0.078 0.000 1.394 144 G CA -0.477 44.590 45.100 -0.055 0.000 0.862 144 G HN 0.013 nan 8.290 nan 0.000 0.540 145 P HA 0.271 nan 4.420 nan 0.000 0.252 145 P C 0.410 177.657 177.300 -0.087 0.000 1.727 145 P CA -0.167 62.900 63.100 -0.056 0.000 1.134 145 P CB 0.001 31.687 31.700 -0.023 0.000 1.876 146 R N 3.427 123.827 120.500 -0.168 0.000 2.694 146 R HA 0.247 4.587 4.340 -0.001 0.000 0.268 146 R C -1.529 174.681 176.300 -0.150 0.000 1.061 146 R CA -1.281 54.654 56.100 -0.275 0.000 1.133 146 R CB -0.363 29.612 30.300 -0.541 0.000 1.020 146 R HN 0.379 nan 8.270 nan 0.000 0.475 147 P HA -0.016 nan 4.420 nan 0.000 0.272 147 P C -0.833 176.469 177.300 0.002 0.000 1.230 147 P CA -0.069 63.018 63.100 -0.021 0.000 0.788 147 P CB 0.501 32.233 31.700 0.052 0.000 0.949 148 E N 0.935 121.149 120.200 0.024 0.000 2.452 148 E HA -0.083 4.266 4.350 -0.001 0.000 0.261 148 E C 0.484 177.099 176.600 0.025 0.000 0.987 148 E CA 0.358 56.776 56.400 0.030 0.000 0.926 148 E CB -0.396 29.316 29.700 0.019 0.000 0.934 148 E HN 0.516 nan 8.360 nan 0.000 0.452 149 N N 2.566 121.264 118.700 -0.004 0.000 2.756 149 N HA -0.148 4.591 4.740 -0.001 0.000 0.248 149 N C 0.717 176.175 175.510 -0.086 0.000 1.062 149 N CA 0.282 53.281 53.050 -0.086 0.000 0.696 149 N CB -0.397 38.059 38.487 -0.053 0.000 0.946 149 N HN 0.736 nan 8.380 nan 0.000 0.548 150 W N -0.203 121.003 121.300 -0.157 0.000 2.374 150 W HA -0.164 4.496 4.660 -0.001 0.000 0.288 150 W C 1.397 177.922 176.519 0.012 0.000 1.218 150 W CA 0.711 57.899 57.345 -0.263 0.000 1.245 150 W CB -0.788 28.215 29.460 -0.763 0.000 1.126 150 W HN 0.314 nan 8.180 nan 0.000 0.545 151 M N 1.395 120.455 119.600 -0.900 0.000 2.117 151 M HA -0.037 4.442 4.480 -0.001 0.000 0.262 151 M C 2.631 178.785 176.300 -0.243 0.000 1.065 151 M CA 2.284 57.154 55.300 -0.718 0.000 1.114 151 M CB -1.162 30.895 32.600 -0.905 0.000 1.361 151 M HN 0.099 nan 8.290 nan 0.000 0.408 152 G N -0.105 108.578 108.800 -0.194 0.000 2.432 152 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.219 152 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.219 152 G C 1.506 176.409 174.900 0.005 0.000 1.135 152 G CA 0.944 45.996 45.100 -0.080 0.000 0.767 152 G HN 0.566 nan 8.290 nan 0.000 0.550 153 G N 0.919 109.769 108.800 0.084 0.000 2.418 153 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.217 153 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.217 153 G C 1.785 176.759 174.900 0.123 0.000 1.158 153 G CA 0.733 45.934 45.100 0.168 0.000 0.771 153 G HN 0.425 nan 8.290 nan 0.000 0.545 154 L N -0.020 121.306 121.223 0.171 0.000 2.027 154 L HA -0.045 4.294 4.340 -0.001 0.000 0.206 154 L C 2.907 179.789 176.870 0.020 0.000 1.074 154 L CA 1.302 56.190 54.840 0.080 0.000 0.745 154 L CB -0.482 41.669 42.059 0.154 0.000 0.898 154 L HN 0.288 nan 8.230 nan 0.000 0.433 155 E N 0.253 120.457 120.200 0.007 0.000 2.110 155 E HA -0.214 4.135 4.350 -0.001 0.000 0.193 155 E C 2.252 178.848 176.600 -0.005 0.000 0.988 155 E CA 1.127 57.521 56.400 -0.011 0.000 0.804 155 E CB -0.177 29.503 29.700 -0.033 0.000 0.745 155 E HN 0.490 nan 8.360 nan 0.000 0.458 156 A N 1.161 123.982 122.820 0.001 0.000 2.019 156 A HA -0.141 4.178 4.320 -0.001 0.000 0.219 156 A C 1.855 179.441 177.584 0.003 0.000 1.164 156 A CA 1.044 53.084 52.037 0.004 0.000 0.644 156 A CB -0.222 18.785 19.000 0.013 0.000 0.805 156 A HN 0.067 nan 8.150 nan 0.000 0.449 157 R N -1.464 119.033 120.500 -0.004 0.000 2.334 157 R HA 0.275 4.615 4.340 -0.001 0.000 0.220 157 R C 1.025 177.322 176.300 -0.005 0.000 0.917 157 R CA 0.490 56.585 56.100 -0.010 0.000 1.073 157 R CB 0.090 30.365 30.300 -0.042 0.000 1.056 157 R HN 0.617 nan 8.270 nan 0.000 0.506 158 G N 1.449 110.248 108.800 -0.003 0.000 2.132 158 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.228 158 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.228 158 G C -0.010 174.890 174.900 0.000 0.000 1.000 158 G CA -0.379 44.721 45.100 0.000 0.000 0.693 158 G HN 0.244 nan 8.290 nan 0.000 0.515 159 I N 2.534 123.103 120.570 -0.002 0.000 2.359 159 I HA 0.346 4.516 4.170 -0.001 0.000 0.284 159 I C 1.065 177.188 176.117 0.011 0.000 1.018 159 I CA -0.347 60.956 61.300 0.006 0.000 1.173 159 I CB 1.376 39.376 38.000 0.001 0.000 1.326 159 I HN 0.257 nan 8.210 nan 0.000 0.462 160 T N 3.321 117.881 114.554 0.011 0.000 2.918 160 T HA 0.492 4.842 4.350 -0.001 0.000 0.302 160 T C -0.145 174.564 174.700 0.014 0.000 1.045 160 T CA -0.523 61.580 62.100 0.005 0.000 1.114 160 T CB 1.405 70.275 68.868 0.003 0.000 0.965 160 T HN 0.216 nan 8.240 nan 0.000 0.540 161 V N 2.651 122.563 119.914 -0.004 0.000 2.531 161 V HA 0.532 4.651 4.120 -0.001 0.000 0.301 161 V C 0.100 176.189 176.094 -0.009 0.000 1.034 161 V CA -0.766 61.535 62.300 0.002 0.000 0.865 161 V CB 2.094 33.889 31.823 -0.046 0.000 0.995 161 V HN 1.167 nan 8.190 nan 0.000 0.424 162 T N 3.402 117.966 114.554 0.017 0.000 2.824 162 T HA 0.710 5.060 4.350 -0.001 0.000 0.282 162 T C -0.081 174.639 174.700 0.034 0.000 0.993 162 T CA -0.466 61.642 62.100 0.013 0.000 0.967 162 T CB 1.703 70.579 68.868 0.013 0.000 0.960 162 T HN 0.923 nan 8.240 nan 0.000 0.441 163 T N -1.029 113.540 114.554 0.024 0.000 2.916 163 T HA 0.693 5.043 4.350 -0.001 0.000 0.292 163 T C 0.952 175.673 174.700 0.034 0.000 1.055 163 T CA -0.066 62.062 62.100 0.047 0.000 1.009 163 T CB 1.635 70.531 68.868 0.047 0.000 1.118 163 T HN 1.061 nan 8.240 nan 0.000 0.497 164 G N 0.187 109.014 108.800 0.044 0.000 2.157 164 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.248 164 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.248 164 G C -0.147 174.767 174.900 0.024 0.000 0.979 164 G CA 0.032 45.151 45.100 0.032 0.000 0.650 164 G HN 1.059 nan 8.290 nan 0.000 0.529 165 L N 1.462 122.700 121.223 0.025 0.000 2.369 165 L HA 0.623 4.962 4.340 -0.001 0.000 0.279 165 L C 1.425 178.304 176.870 0.015 0.000 1.108 165 L CA 0.201 55.050 54.840 0.015 0.000 0.852 165 L CB 0.207 42.273 42.059 0.012 0.000 1.169 165 L HN 0.533 nan 8.230 nan 0.000 0.452 166 L N 4.617 125.845 121.223 0.009 0.000 3.843 166 L HA -0.342 3.997 4.340 -0.001 0.000 0.411 166 L C 1.898 178.774 176.870 0.010 0.000 1.205 166 L CA 0.840 55.684 54.840 0.008 0.000 0.945 166 L CB -1.311 40.752 42.059 0.007 0.000 1.929 166 L HN 0.793 nan 8.230 nan 0.000 0.934 167 R N 0.748 121.256 120.500 0.014 0.000 2.091 167 R HA -0.192 4.147 4.340 -0.001 0.000 0.238 167 R C 1.581 177.887 176.300 0.010 0.000 1.136 167 R CA 2.222 58.333 56.100 0.017 0.000 0.959 167 R CB 0.003 30.316 30.300 0.023 0.000 0.856 167 R HN 0.526 nan 8.270 nan 0.000 0.437 168 D N 0.035 120.440 120.400 0.007 0.000 2.144 168 D HA -0.139 4.500 4.640 -0.001 0.000 0.199 168 D C 1.752 178.051 176.300 -0.002 0.000 0.984 168 D CA 1.446 55.449 54.000 0.004 0.000 0.834 168 D CB -0.069 40.733 40.800 0.004 0.000 0.955 168 D HN 0.444 nan 8.370 nan 0.000 0.465 169 A N 1.429 124.247 122.820 -0.004 0.000 1.898 169 A HA -0.025 4.295 4.320 -0.001 0.000 0.216 169 A C 2.371 179.942 177.584 -0.021 0.000 1.181 169 A CA 1.932 53.962 52.037 -0.011 0.000 0.620 169 A CB -0.575 18.420 19.000 -0.008 0.000 0.819 169 A HN 0.234 nan 8.150 nan 0.000 0.442 170 A N -1.057 121.751 122.820 -0.019 0.000 1.902 170 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 170 A C 2.286 179.844 177.584 -0.043 0.000 1.181 170 A CA 1.701 53.716 52.037 -0.037 0.000 0.623 170 A CB -1.261 17.728 19.000 -0.019 0.000 0.818 170 A HN 0.586 nan 8.150 nan 0.000 0.443 171 C N -1.142 118.147 119.300 -0.018 0.000 2.440 171 C HA 0.094 4.554 4.460 -0.001 0.000 0.278 171 C C 3.300 178.283 174.990 -0.012 0.000 1.295 171 C CA 0.594 59.606 59.018 -0.010 0.000 1.738 171 C CB -1.306 26.438 27.740 0.006 0.000 1.987 171 C HN 0.706 nan 8.230 nan 0.000 0.492 172 A N 0.520 123.331 122.820 -0.014 0.000 1.908 172 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 172 A C 2.086 179.658 177.584 -0.020 0.000 1.181 172 A CA 1.605 53.635 52.037 -0.013 0.000 0.627 172 A CB -0.608 18.384 19.000 -0.014 0.000 0.818 172 A HN 0.623 nan 8.150 nan 0.000 0.445 173 L N -0.892 120.307 121.223 -0.041 0.000 2.093 173 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 173 L C 2.563 179.404 176.870 -0.049 0.000 1.085 173 L CA 0.874 55.680 54.840 -0.057 0.000 0.755 173 L CB -0.545 41.453 42.059 -0.100 0.000 0.904 173 L HN 0.365 nan 8.230 nan 0.000 0.435 174 L N -0.618 120.562 121.223 -0.072 0.000 2.056 174 L HA -0.177 4.163 4.340 -0.001 0.000 0.207 174 L C 2.875 179.778 176.870 0.056 0.000 1.078 174 L CA 1.247 56.054 54.840 -0.056 0.000 0.749 174 L CB -0.446 41.568 42.059 -0.075 0.000 0.901 174 L HN 0.196 nan 8.230 nan 0.000 0.433 175 R N -0.222 120.300 120.500 0.035 0.000 2.092 175 R HA -0.196 4.143 4.340 -0.001 0.000 0.231 175 R C 2.196 178.522 176.300 0.044 0.000 1.119 175 R CA 1.422 57.549 56.100 0.044 0.000 0.970 175 R CB -0.272 30.042 30.300 0.024 0.000 0.864 175 R HN 0.424 nan 8.270 nan 0.000 0.440 176 E N 0.193 120.413 120.200 0.034 0.000 2.077 176 E HA -0.245 4.104 4.350 -0.001 0.000 0.193 176 E C 1.748 178.372 176.600 0.041 0.000 0.989 176 E CA 1.124 57.538 56.400 0.023 0.000 0.800 176 E CB -0.134 29.572 29.700 0.009 0.000 0.746 176 E HN 0.337 nan 8.360 nan 0.000 0.452 177 Y N 1.560 121.831 120.300 -0.047 0.000 2.145 177 Y HA -0.247 4.302 4.550 -0.001 0.000 0.286 177 Y C 2.182 178.080 175.900 -0.004 0.000 1.145 177 Y CA 2.248 60.326 58.100 -0.037 0.000 1.148 177 Y CB -0.462 37.960 38.460 -0.063 0.000 0.981 177 Y HN 0.105 nan 8.280 nan 0.000 0.507 178 N N 0.420 119.197 118.700 0.128 0.000 2.120 178 N HA -0.165 4.574 4.740 -0.001 0.000 0.188 178 N C 1.831 177.308 175.510 -0.056 0.000 1.024 178 N CA 1.588 54.673 53.050 0.058 0.000 0.852 178 N CB -0.610 37.950 38.487 0.121 0.000 1.003 178 N HN 0.492 nan 8.380 nan 0.000 0.424 179 A N -0.534 122.262 122.820 -0.039 0.000 1.972 179 A HA 0.014 4.334 4.320 -0.001 0.000 0.219 179 A C 1.255 178.784 177.584 -0.091 0.000 1.169 179 A CA 0.830 52.837 52.037 -0.050 0.000 0.635 179 A CB -0.560 18.423 19.000 -0.028 0.000 0.810 179 A HN 0.426 nan 8.150 nan 0.000 0.446 180 C N 0.000 119.215 119.300 -0.142 0.000 2.653 180 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 180 C CA 0.000 58.919 59.018 -0.166 0.000 1.963 180 C CB 0.000 27.660 27.740 -0.133 0.000 2.134 180 C HN 0.000 nan 8.230 nan 0.000 0.568