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 1pgw_1_1 DATA FIRST_RESID 1 DATA SEQUENCE SISQQTVWNQ MATVRTPLNF DSSKQSFCQF SVDLLGGGIS VDKTGDWITL DATA SEQUENCE VQNSPISNLL RVAAWKKGCL MVKVVMSGNA AVKRSDWASL VQVFLTNSNS DATA SEQUENCE TEHFDACRWT KSEPHSWELI FPIEVCGPNN GFEMWSSEWA NQTSWHLSFL DATA SEQUENCE VDNPKQSTTF DVLLGISQNF EIAGNTLMPA FSVPQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.603 174.600 0.004 0.000 1.055 1 S CA 0.000 58.205 58.200 0.008 0.000 1.107 1 S CB 0.000 63.202 63.200 0.004 0.000 0.593 2 I N 3.186 123.759 120.570 0.006 0.000 2.440 2 I HA 0.680 4.850 4.170 0.000 0.000 0.294 2 I C 0.394 176.506 176.117 -0.009 0.000 0.995 2 I CA 0.173 61.474 61.300 0.001 0.000 1.306 2 I CB 1.516 39.520 38.000 0.007 0.000 1.407 2 I HN 0.769 nan 8.210 nan 0.000 0.501 3 S N 4.824 120.515 115.700 -0.014 0.000 2.578 3 S HA 0.599 5.069 4.470 0.000 0.000 0.272 3 S C -1.172 173.412 174.600 -0.027 0.000 1.145 3 S CA -0.959 57.225 58.200 -0.028 0.000 0.835 3 S CB 1.966 65.147 63.200 -0.031 0.000 1.104 3 S HN 0.672 nan 8.310 nan 0.000 0.458 4 Q N 0.162 119.938 119.800 -0.039 0.000 2.426 4 Q HA 0.337 4.677 4.340 0.000 0.000 0.278 4 Q C -1.732 174.243 176.000 -0.041 0.000 1.007 4 Q CA -0.553 55.233 55.803 -0.029 0.000 0.850 4 Q CB 1.870 30.597 28.738 -0.018 0.000 1.427 4 Q HN 0.785 nan 8.270 nan 0.000 0.391 5 Q N 1.212 120.997 119.800 -0.024 0.000 2.293 5 Q HA 0.193 4.533 4.340 0.000 0.000 0.251 5 Q C -0.372 175.630 176.000 0.004 0.000 0.930 5 Q CA 0.572 56.363 55.803 -0.021 0.000 0.893 5 Q CB 1.073 29.809 28.738 -0.004 0.000 1.215 5 Q HN 0.952 nan 8.270 nan 0.000 0.425 6 T N -0.728 113.833 114.554 0.012 0.000 4.146 6 T HA -0.149 4.201 4.350 0.000 0.000 0.336 6 T C -0.233 174.559 174.700 0.153 0.000 0.762 6 T CA 0.864 63.035 62.100 0.117 0.000 1.914 6 T CB -1.632 67.313 68.868 0.128 0.000 1.897 6 T HN 0.532 nan 8.240 nan 0.000 0.862 7 V N 0.349 120.286 119.914 0.037 0.000 2.304 7 V HA 0.708 4.828 4.120 0.000 0.000 0.278 7 V C -0.325 175.784 176.094 0.025 0.000 1.018 7 V CA -0.888 61.455 62.300 0.071 0.000 0.814 7 V CB 0.559 32.399 31.823 0.027 0.000 1.021 7 V HN 0.411 nan 8.190 nan 0.000 0.440 8 W N 3.684 124.961 121.300 -0.038 0.000 2.568 8 W HA 0.574 5.234 4.660 0.000 0.000 0.396 8 W C 0.389 176.879 176.519 -0.048 0.000 1.554 8 W CA -0.600 56.715 57.345 -0.050 0.000 1.605 8 W CB 0.947 30.374 29.460 -0.054 0.000 1.543 8 W HN 0.468 nan 8.180 nan 0.000 0.692 9 N N 0.153 118.993 118.700 0.233 0.000 2.249 9 N HA 0.210 4.950 4.740 0.000 0.000 0.296 9 N C -1.323 174.231 175.510 0.074 0.000 1.051 9 N CA -0.782 52.328 53.050 0.100 0.000 0.815 9 N CB 1.903 40.415 38.487 0.042 0.000 1.487 9 N HN 0.319 nan 8.380 nan 0.000 0.475 10 Q N 1.873 121.690 119.800 0.028 0.000 2.314 10 Q HA 0.150 4.490 4.340 0.000 0.000 0.258 10 Q C 0.474 176.468 176.000 -0.010 0.000 0.954 10 Q CA 0.395 56.197 55.803 -0.002 0.000 0.890 10 Q CB 2.048 30.776 28.738 -0.018 0.000 1.210 10 Q HN 0.553 nan 8.270 nan 0.000 0.410 11 M N 0.672 120.265 119.600 -0.011 0.000 2.879 11 M HA 0.311 4.791 4.480 0.000 0.000 0.241 11 M C -0.567 175.720 176.300 -0.021 0.000 1.523 11 M CA 0.644 55.932 55.300 -0.020 0.000 1.195 11 M CB 1.033 33.629 32.600 -0.006 0.000 1.277 11 M HN 0.674 nan 8.290 nan 0.000 0.557 12 A N -0.092 122.725 122.820 -0.005 0.000 2.606 12 A HA 0.675 4.995 4.320 0.000 0.000 0.293 12 A C -1.110 176.469 177.584 -0.009 0.000 1.082 12 A CA -0.420 51.614 52.037 -0.003 0.000 0.685 12 A CB 1.491 20.506 19.000 0.026 0.000 1.284 12 A HN 0.188 nan 8.150 nan 0.000 0.408 13 T N 1.172 115.711 114.554 -0.026 0.000 2.949 13 T HA 0.542 4.892 4.350 0.000 0.000 0.300 13 T C -1.121 173.542 174.700 -0.063 0.000 0.988 13 T CA -0.301 61.775 62.100 -0.040 0.000 0.993 13 T CB 1.168 70.008 68.868 -0.047 0.000 0.984 13 T HN 0.671 nan 8.240 nan 0.000 0.442 14 V N 4.223 124.078 119.914 -0.098 0.000 2.384 14 V HA 0.598 4.718 4.120 0.000 0.000 0.287 14 V C 0.035 176.074 176.094 -0.092 0.000 1.020 14 V CA -0.885 61.293 62.300 -0.204 0.000 0.850 14 V CB 1.543 32.946 31.823 -0.699 0.000 0.987 14 V HN 0.578 nan 8.190 nan 0.000 0.436 15 R N 2.516 123.000 120.500 -0.027 0.000 2.338 15 R HA 0.417 4.757 4.340 0.000 0.000 0.317 15 R C -0.023 176.266 176.300 -0.018 0.000 0.968 15 R CA -0.353 55.734 56.100 -0.021 0.000 0.849 15 R CB 1.611 31.890 30.300 -0.035 0.000 1.128 15 R HN 0.741 nan 8.270 nan 0.000 0.448 16 T N 6.430 120.925 114.554 -0.100 0.000 2.946 16 T HA 0.083 4.433 4.350 0.000 0.000 0.311 16 T C -2.178 172.242 174.700 -0.466 0.000 1.063 16 T CA -0.383 61.492 62.100 -0.376 0.000 1.139 16 T CB 0.470 69.203 68.868 -0.225 0.000 0.994 16 T HN 0.418 nan 8.240 nan 0.000 0.547 17 P HA 0.051 nan 4.420 nan 0.000 0.263 17 P C 0.809 177.975 177.300 -0.223 0.000 1.195 17 P CA 0.101 62.904 63.100 -0.496 0.000 0.762 17 P CB 0.485 31.804 31.700 -0.634 0.000 0.799 18 L N 2.859 124.001 121.223 -0.135 0.000 2.131 18 L HA -0.164 4.176 4.340 0.000 0.000 0.210 18 L C 1.711 178.559 176.870 -0.036 0.000 1.092 18 L CA 1.405 56.202 54.840 -0.072 0.000 0.759 18 L CB -0.583 41.444 42.059 -0.054 0.000 0.903 18 L HN 0.465 nan 8.230 nan 0.000 0.435 19 N N -0.627 118.050 118.700 -0.039 0.000 2.378 19 N HA -0.062 4.678 4.740 0.000 0.000 0.243 19 N C -0.057 175.440 175.510 -0.022 0.000 1.137 19 N CA -0.455 52.577 53.050 -0.029 0.000 0.862 19 N CB -0.503 37.962 38.487 -0.037 0.000 1.116 19 N HN 0.055 nan 8.380 nan 0.000 0.499 20 F N 1.681 121.542 119.950 -0.149 0.000 2.572 20 F HA 0.160 4.687 4.527 0.000 0.000 0.370 20 F C 0.141 175.878 175.800 -0.104 0.000 1.103 20 F CA -0.297 57.613 58.000 -0.151 0.000 1.286 20 F CB 0.667 39.557 39.000 -0.183 0.000 1.105 20 F HN -0.013 nan 8.300 nan 0.000 0.583 21 D N 4.089 123.991 120.400 -0.829 0.000 2.454 21 D HA 0.199 4.839 4.640 0.000 0.000 0.225 21 D C 0.667 176.520 176.300 -0.744 0.000 1.081 21 D CA -0.143 53.509 54.000 -0.580 0.000 0.864 21 D CB 1.272 41.849 40.800 -0.372 0.000 1.040 21 D HN 0.567 nan 8.370 nan 0.000 0.517 22 S N 1.565 117.063 115.700 -0.336 0.000 2.392 22 S HA -0.258 4.212 4.470 0.000 0.000 0.232 22 S C 2.071 176.593 174.600 -0.130 0.000 1.041 22 S CA 1.575 59.726 58.200 -0.082 0.000 1.026 22 S CB -0.253 62.983 63.200 0.060 0.000 0.845 22 S HN 0.704 nan 8.310 nan 0.000 0.465 23 S N 2.605 118.216 115.700 -0.147 0.000 2.370 23 S HA -0.242 4.228 4.470 0.000 0.000 0.226 23 S C 1.688 176.212 174.600 -0.127 0.000 1.033 23 S CA 1.456 59.591 58.200 -0.109 0.000 1.011 23 S CB -0.420 62.724 63.200 -0.094 0.000 0.852 23 S HN 0.658 nan 8.310 nan 0.000 0.457 24 K N 1.642 121.921 120.400 -0.202 0.000 2.007 24 K HA 0.036 4.356 4.320 0.000 0.000 0.206 24 K C 1.240 177.744 176.600 -0.159 0.000 1.047 24 K CA 1.062 57.243 56.287 -0.176 0.000 0.937 24 K CB -0.284 32.089 32.500 -0.211 0.000 0.718 24 K HN 0.825 nan 8.250 nan 0.000 0.438 25 Q N -0.513 119.151 119.800 -0.227 0.000 2.462 25 Q HA 0.320 4.661 4.340 0.000 0.000 0.285 25 Q C -0.015 175.986 176.000 0.002 0.000 1.035 25 Q CA -0.549 55.160 55.803 -0.156 0.000 0.799 25 Q CB 1.886 30.441 28.738 -0.304 0.000 1.452 25 Q HN 0.022 nan 8.270 nan 0.000 0.404 26 S N -0.012 115.741 115.700 0.088 0.000 2.478 26 S HA 0.180 4.651 4.470 0.000 0.000 0.222 26 S C 0.410 175.194 174.600 0.307 0.000 1.008 26 S CA 0.155 58.513 58.200 0.263 0.000 0.928 26 S CB -0.467 62.874 63.200 0.235 0.000 0.781 26 S HN 0.542 nan 8.310 nan 0.000 0.518 27 F N 0.905 121.025 119.950 0.284 0.000 2.661 27 F HA 0.878 5.405 4.527 0.000 0.000 0.347 27 F C -0.319 175.594 175.800 0.189 0.000 1.086 27 F CA -1.541 56.536 58.000 0.128 0.000 1.016 27 F CB 0.819 39.906 39.000 0.145 0.000 1.368 27 F HN 0.256 nan 8.300 nan 0.000 0.505 28 C N -0.690 118.836 119.300 0.377 0.000 3.288 28 C HA 0.849 5.309 4.460 0.000 0.000 0.318 28 C C -1.662 173.729 174.990 0.668 0.000 1.356 28 C CA -0.626 58.651 59.018 0.431 0.000 1.359 28 C CB 1.496 29.345 27.740 0.182 0.000 1.688 28 C HN 1.038 nan 8.230 nan 0.000 0.467 29 Q N 0.606 120.823 119.800 0.694 0.000 2.359 29 Q HA 0.803 5.143 4.340 0.000 0.000 0.274 29 Q C -1.218 174.986 176.000 0.341 0.000 1.074 29 Q CA -0.269 55.841 55.803 0.512 0.000 0.810 29 Q CB 2.791 31.754 28.738 0.374 0.000 1.342 29 Q HN 0.858 nan 8.270 nan 0.000 0.427 30 F N -1.581 118.391 119.950 0.035 0.000 2.643 30 F HA 0.881 5.408 4.527 0.000 0.000 0.314 30 F C -1.015 174.820 175.800 0.059 0.000 1.096 30 F CA -0.970 56.901 58.000 -0.215 0.000 0.953 30 F CB 2.020 40.670 39.000 -0.584 0.000 1.345 30 F HN 0.428 nan 8.300 nan 0.000 0.468 31 S N 1.374 117.140 115.700 0.111 0.000 2.546 31 S HA 0.760 5.230 4.470 0.000 0.000 0.272 31 S C -2.009 172.743 174.600 0.254 0.000 1.140 31 S CA -0.524 57.757 58.200 0.136 0.000 0.920 31 S CB 1.679 64.949 63.200 0.117 0.000 1.083 31 S HN 0.781 nan 8.310 nan 0.000 0.476 32 V N 3.949 124.045 119.914 0.304 0.000 2.417 32 V HA 0.429 4.549 4.120 0.000 0.000 0.291 32 V C -0.427 175.815 176.094 0.246 0.000 1.024 32 V CA -0.798 61.669 62.300 0.278 0.000 0.861 32 V CB 1.666 33.673 31.823 0.307 0.000 0.985 32 V HN 0.915 nan 8.190 nan 0.000 0.436 33 D N 4.435 124.945 120.400 0.183 0.000 2.422 33 D HA 0.175 4.815 4.640 0.000 0.000 0.227 33 D C 0.875 177.188 176.300 0.021 0.000 1.190 33 D CA -0.369 53.652 54.000 0.035 0.000 0.905 33 D CB 1.264 42.126 40.800 0.103 0.000 1.034 33 D HN 0.227 nan 8.370 nan 0.000 0.507 34 L N 3.677 124.937 121.223 0.061 0.000 2.043 34 L HA -0.172 4.168 4.340 0.000 0.000 0.212 34 L C 2.081 178.987 176.870 0.061 0.000 1.075 34 L CA 1.589 56.483 54.840 0.090 0.000 0.752 34 L CB -0.736 41.419 42.059 0.161 0.000 0.891 34 L HN 0.571 nan 8.230 nan 0.000 0.432 35 L N -2.312 118.967 121.223 0.095 0.000 2.354 35 L HA 0.115 4.455 4.340 0.000 0.000 0.212 35 L C 2.308 179.105 176.870 -0.122 0.000 1.091 35 L CA 0.722 55.620 54.840 0.096 0.000 0.828 35 L CB -0.776 41.441 42.059 0.264 0.000 0.973 35 L HN 0.299 nan 8.230 nan 0.000 0.461 36 G N -0.667 107.959 108.800 -0.289 0.000 2.551 36 G HA2 0.187 4.147 3.960 0.000 0.000 0.216 36 G HA3 0.187 4.147 3.960 0.000 0.000 0.216 36 G C 1.240 175.836 174.900 -0.507 0.000 1.137 36 G CA 0.592 45.139 45.100 -0.921 0.000 0.798 36 G HN 0.463 nan 8.290 nan 0.000 0.536 37 G N -1.063 107.591 108.800 -0.243 0.000 2.171 37 G HA2 0.181 4.141 3.960 0.000 0.000 0.238 37 G HA3 0.181 4.141 3.960 0.000 0.000 0.238 37 G C 0.448 175.275 174.900 -0.123 0.000 1.039 37 G CA 0.252 45.246 45.100 -0.177 0.000 0.759 37 G HN 1.136 nan 8.290 nan 0.000 0.501 38 G N -1.005 107.762 108.800 -0.054 0.000 2.473 38 G HA2 0.763 4.723 3.960 0.000 0.000 0.321 38 G HA3 0.763 4.723 3.960 0.000 0.000 0.321 38 G C -0.558 174.378 174.900 0.060 0.000 1.200 38 G CA -1.099 44.002 45.100 0.002 0.000 0.963 38 G HN 0.603 nan 8.290 nan 0.000 0.483 39 I N 0.664 121.263 120.570 0.048 0.000 2.465 39 I HA 0.363 4.533 4.170 0.000 0.000 0.291 39 I C -0.263 175.869 176.117 0.025 0.000 1.014 39 I CA -0.560 60.778 61.300 0.064 0.000 1.093 39 I CB 2.362 40.377 38.000 0.026 0.000 1.267 39 I HN 0.288 nan 8.210 nan 0.000 0.431 40 S N 5.006 120.726 115.700 0.033 0.000 2.503 40 S HA 0.771 5.241 4.470 0.000 0.000 0.301 40 S C -0.408 174.094 174.600 -0.163 0.000 1.087 40 S CA -0.674 57.507 58.200 -0.032 0.000 1.042 40 S CB 2.271 65.483 63.200 0.019 0.000 1.043 40 S HN 0.476 nan 8.310 nan 0.000 0.489 41 V N -0.483 119.258 119.914 -0.289 0.000 3.141 41 V HA 0.670 4.790 4.120 0.000 0.000 0.312 41 V C -0.644 175.284 176.094 -0.276 0.000 1.157 41 V CA -1.145 60.771 62.300 -0.641 0.000 1.041 41 V CB 1.428 32.406 31.823 -1.409 0.000 1.071 41 V HN 0.583 nan 8.190 nan 0.000 0.441 42 D N 0.414 120.749 120.400 -0.108 0.000 2.361 42 D HA 0.284 4.924 4.640 0.000 0.000 0.239 42 D C 0.408 176.931 176.300 0.371 0.000 1.200 42 D CA 0.138 54.337 54.000 0.332 0.000 0.915 42 D CB 1.081 42.356 40.800 0.792 0.000 1.170 42 D HN 0.679 nan 8.370 nan 0.000 0.444 43 K N -0.206 120.358 120.400 0.274 0.000 2.493 43 K HA 0.064 4.384 4.320 0.000 0.000 0.207 43 K C 1.116 177.839 176.600 0.206 0.000 1.033 43 K CA -0.023 56.392 56.287 0.214 0.000 1.161 43 K CB 0.355 32.929 32.500 0.124 0.000 0.873 43 K HN 0.199 nan 8.250 nan 0.000 0.491 44 T N 0.283 115.019 114.554 0.302 0.000 3.113 44 T HA 0.058 4.408 4.350 0.000 0.000 0.263 44 T C 0.490 175.253 174.700 0.105 0.000 1.143 44 T CA 0.931 63.155 62.100 0.206 0.000 1.090 44 T CB 0.143 69.228 68.868 0.362 0.000 0.922 44 T HN 0.599 nan 8.240 nan 0.000 0.521 45 G N -0.247 108.620 108.800 0.112 0.000 2.333 45 G HA2 0.184 4.144 3.960 0.000 0.000 0.288 45 G HA3 0.184 4.144 3.960 0.000 0.000 0.288 45 G C -2.187 172.737 174.900 0.041 0.000 1.286 45 G CA -0.821 44.283 45.100 0.007 0.000 0.865 45 G HN 0.034 nan 8.290 nan 0.000 0.506 46 D N 0.912 121.302 120.400 -0.016 0.000 2.456 46 D HA 0.355 4.995 4.640 0.000 0.000 0.219 46 D C -0.494 175.820 176.300 0.024 0.000 1.126 46 D CA 0.082 54.114 54.000 0.055 0.000 0.890 46 D CB 0.536 41.358 40.800 0.038 0.000 1.025 46 D HN 0.267 nan 8.370 nan 0.000 0.511 47 W N 1.844 123.152 121.300 0.013 0.000 2.170 47 W HA 0.284 4.944 4.660 0.000 0.000 0.336 47 W C 0.687 177.186 176.519 -0.033 0.000 1.283 47 W CA -0.431 56.903 57.345 -0.019 0.000 1.224 47 W CB 0.524 29.969 29.460 -0.025 0.000 1.132 47 W HN 0.203 nan 8.180 nan 0.000 0.571 48 I N 3.513 124.198 120.570 0.192 0.000 2.405 48 I HA 0.238 4.408 4.170 0.000 0.000 0.280 48 I C 0.156 176.315 176.117 0.070 0.000 1.027 48 I CA -0.415 60.939 61.300 0.091 0.000 1.161 48 I CB 0.484 38.502 38.000 0.030 0.000 1.300 48 I HN 0.306 nan 8.210 nan 0.000 0.463 49 T N 3.812 118.397 114.554 0.051 0.000 2.912 49 T HA 0.851 5.201 4.350 0.000 0.000 0.288 49 T C -0.849 173.845 174.700 -0.010 0.000 1.030 49 T CA -0.864 61.234 62.100 -0.003 0.000 1.020 49 T CB 2.298 71.147 68.868 -0.033 0.000 1.056 49 T HN 0.296 nan 8.240 nan 0.000 0.480 50 L N 1.932 123.141 121.223 -0.024 0.000 2.543 50 L HA 0.642 4.982 4.340 0.000 0.000 0.265 50 L C -1.574 175.277 176.870 -0.031 0.000 0.945 50 L CA -0.635 54.191 54.840 -0.023 0.000 0.869 50 L CB 2.187 44.233 42.059 -0.021 0.000 1.294 50 L HN 0.686 nan 8.230 nan 0.000 0.405 51 V N 4.631 124.521 119.914 -0.040 0.000 2.333 51 V HA 0.453 4.573 4.120 0.000 0.000 0.274 51 V C 0.051 176.103 176.094 -0.069 0.000 1.028 51 V CA -0.544 61.721 62.300 -0.060 0.000 0.851 51 V CB 1.155 32.925 31.823 -0.088 0.000 1.000 51 V HN 0.812 nan 8.190 nan 0.000 0.456 52 Q N 3.295 123.059 119.800 -0.060 0.000 2.352 52 Q HA 0.218 4.558 4.340 0.000 0.000 0.260 52 Q C 0.499 176.452 176.000 -0.079 0.000 0.976 52 Q CA 0.177 55.949 55.803 -0.053 0.000 0.881 52 Q CB 0.333 29.049 28.738 -0.037 0.000 1.235 52 Q HN 0.558 nan 8.270 nan 0.000 0.419 53 N N 1.276 119.940 118.700 -0.061 0.000 3.091 53 N HA 0.028 4.768 4.740 0.000 0.000 0.301 53 N C -0.769 174.720 175.510 -0.035 0.000 1.325 53 N CA -0.037 52.970 53.050 -0.072 0.000 1.143 53 N CB -0.024 38.460 38.487 -0.006 0.000 1.450 53 N HN 0.542 nan 8.380 nan 0.000 0.542 54 S N -0.588 115.087 115.700 -0.043 0.000 2.608 54 S HA 0.311 4.781 4.470 0.000 0.000 0.261 54 S C -1.447 173.144 174.600 -0.015 0.000 1.314 54 S CA -0.944 57.244 58.200 -0.019 0.000 0.992 54 S CB 1.314 64.504 63.200 -0.015 0.000 0.935 54 S HN -0.030 nan 8.310 nan 0.000 0.564 55 P HA -0.087 nan 4.420 nan 0.000 0.216 55 P C 1.458 178.757 177.300 -0.002 0.000 1.153 55 P CA 0.896 64.001 63.100 0.010 0.000 0.858 55 P CB 0.003 31.711 31.700 0.014 0.000 0.789 56 I N -1.543 119.015 120.570 -0.019 0.000 2.353 56 I HA -0.189 3.981 4.170 0.000 0.000 0.248 56 I C 2.245 178.328 176.117 -0.056 0.000 1.119 56 I CA 1.198 62.474 61.300 -0.040 0.000 1.417 56 I CB -0.212 37.750 38.000 -0.064 0.000 1.078 56 I HN -0.077 nan 8.210 nan 0.000 0.421 57 S N 0.730 116.387 115.700 -0.071 0.000 2.368 57 S HA -0.202 4.268 4.470 0.000 0.000 0.225 57 S C 1.642 176.138 174.600 -0.173 0.000 1.030 57 S CA 2.070 60.197 58.200 -0.123 0.000 0.999 57 S CB -0.501 62.619 63.200 -0.134 0.000 0.844 57 S HN 0.578 nan 8.310 nan 0.000 0.459 58 N N 0.579 119.203 118.700 -0.126 0.000 2.106 58 N HA -0.085 4.655 4.740 0.000 0.000 0.188 58 N C 1.768 177.296 175.510 0.031 0.000 1.029 58 N CA 1.310 54.317 53.050 -0.071 0.000 0.848 58 N CB -0.270 38.256 38.487 0.066 0.000 1.007 58 N HN 0.247 nan 8.380 nan 0.000 0.423 59 L N 1.600 122.846 121.223 0.040 0.000 1.989 59 L HA -0.149 4.191 4.340 0.000 0.000 0.211 59 L C 1.915 178.836 176.870 0.085 0.000 1.071 59 L CA 1.499 56.387 54.840 0.080 0.000 0.749 59 L CB -0.509 41.601 42.059 0.085 0.000 0.890 59 L HN 0.204 nan 8.230 nan 0.000 0.431 60 L N -0.787 120.462 121.223 0.043 0.000 2.042 60 L HA -0.244 4.096 4.340 0.000 0.000 0.210 60 L C 2.776 179.648 176.870 0.002 0.000 1.076 60 L CA 1.568 56.438 54.840 0.050 0.000 0.749 60 L CB -0.555 41.502 42.059 -0.002 0.000 0.893 60 L HN 0.278 nan 8.230 nan 0.000 0.432 61 R N -1.069 119.397 120.500 -0.056 0.000 2.148 61 R HA -0.084 4.256 4.340 0.000 0.000 0.227 61 R C 1.926 178.243 176.300 0.028 0.000 1.103 61 R CA 0.763 56.814 56.100 -0.081 0.000 0.983 61 R CB -0.063 30.146 30.300 -0.151 0.000 0.874 61 R HN 0.187 nan 8.270 nan 0.000 0.451 62 V N 0.187 120.157 119.914 0.093 0.000 3.643 62 V HA 0.247 4.367 4.120 0.000 0.000 0.280 62 V C 0.124 176.267 176.094 0.082 0.000 1.351 62 V CA 0.095 62.460 62.300 0.108 0.000 1.073 62 V CB 0.705 32.623 31.823 0.159 0.000 0.863 62 V HN 0.194 nan 8.190 nan 0.000 0.436 63 A N 0.003 122.879 122.820 0.093 0.000 2.310 63 A HA 0.670 4.990 4.320 0.000 0.000 0.300 63 A C 1.424 179.053 177.584 0.075 0.000 1.269 63 A CA 0.504 52.609 52.037 0.115 0.000 0.909 63 A CB 0.818 19.926 19.000 0.180 0.000 1.144 63 A HN 0.485 nan 8.150 nan 0.000 0.540 64 A N 3.251 126.090 122.820 0.032 0.000 1.858 64 A HA 0.012 4.332 4.320 0.000 0.000 0.216 64 A C 0.406 177.807 177.584 -0.305 0.000 1.190 64 A CA 0.811 52.762 52.037 -0.143 0.000 0.617 64 A CB -0.307 18.603 19.000 -0.150 0.000 0.827 64 A HN 0.828 nan 8.150 nan 0.000 0.443 65 W N -0.233 121.128 121.300 0.101 0.000 2.532 65 W HA 0.633 5.293 4.660 0.000 0.000 0.321 65 W C -0.108 176.582 176.519 0.284 0.000 1.037 65 W CA -0.588 56.860 57.345 0.172 0.000 1.220 65 W CB 1.284 30.752 29.460 0.013 0.000 1.361 65 W HN -0.027 nan 8.180 nan 0.000 0.468 66 K N 2.498 123.176 120.400 0.463 0.000 2.340 66 K HA 0.750 5.070 4.320 0.000 0.000 0.244 66 K C -0.942 175.664 176.600 0.010 0.000 0.973 66 K CA -1.349 55.047 56.287 0.181 0.000 0.828 66 K CB 2.601 35.238 32.500 0.228 0.000 1.226 66 K HN 0.342 nan 8.250 nan 0.000 0.437 67 K N 0.590 120.731 120.400 -0.431 0.000 2.580 67 K HA 0.464 4.784 4.320 0.000 0.000 0.258 67 K C -1.179 175.170 176.600 -0.418 0.000 0.936 67 K CA -0.244 55.783 56.287 -0.434 0.000 0.852 67 K CB 1.524 33.479 32.500 -0.909 0.000 1.329 67 K HN 0.812 nan 8.250 nan 0.000 0.430 68 G N 1.472 110.222 108.800 -0.085 0.000 2.353 68 G HA2 -0.032 3.928 3.960 0.000 0.000 0.615 68 G HA3 -0.032 3.928 3.960 0.000 0.000 0.615 68 G C -1.087 173.996 174.900 0.305 0.000 1.280 68 G CA -0.619 44.531 45.100 0.083 0.000 1.000 68 G HN 0.752 nan 8.290 nan 0.000 0.516 69 C N -0.217 119.241 119.300 0.263 0.000 2.398 69 C HA 0.887 5.347 4.460 0.000 0.000 0.364 69 C C 0.628 175.678 174.990 0.100 0.000 1.219 69 C CA -0.323 58.798 59.018 0.172 0.000 2.312 69 C CB 0.163 27.948 27.740 0.076 0.000 2.428 69 C HN 0.690 nan 8.230 nan 0.000 0.564 70 L N 1.913 123.127 121.223 -0.015 0.000 2.409 70 L HA 0.545 4.885 4.340 0.000 0.000 0.262 70 L C -0.673 176.116 176.870 -0.134 0.000 0.992 70 L CA -0.573 54.176 54.840 -0.152 0.000 0.817 70 L CB 1.813 43.754 42.059 -0.196 0.000 1.350 70 L HN 0.504 nan 8.230 nan 0.000 0.411 71 M N 2.262 121.758 119.600 -0.174 0.000 2.336 71 M HA 0.555 5.035 4.480 0.000 0.000 0.342 71 M C -1.096 175.183 176.300 -0.035 0.000 1.128 71 M CA -0.430 54.785 55.300 -0.143 0.000 1.016 71 M CB 1.675 34.094 32.600 -0.302 0.000 1.665 71 M HN 0.196 nan 8.290 nan 0.000 0.445 72 V N 4.540 124.342 119.914 -0.187 0.000 2.495 72 V HA 0.595 4.715 4.120 0.000 0.000 0.298 72 V C -0.655 175.284 176.094 -0.259 0.000 1.031 72 V CA -0.919 61.193 62.300 -0.313 0.000 0.871 72 V CB 1.841 33.117 31.823 -0.911 0.000 0.988 72 V HN 0.774 nan 8.190 nan 0.000 0.432 73 K N 3.531 123.820 120.400 -0.185 0.000 2.507 73 K HA 0.737 5.057 4.320 0.000 0.000 0.252 73 K C -1.810 174.694 176.600 -0.160 0.000 0.943 73 K CA -0.469 55.638 56.287 -0.300 0.000 0.808 73 K CB 2.153 34.165 32.500 -0.813 0.000 1.142 73 K HN 0.492 nan 8.250 nan 0.000 0.426 74 V N 4.374 124.286 119.914 -0.004 0.000 2.417 74 V HA 0.410 4.530 4.120 0.000 0.000 0.291 74 V C -0.599 175.540 176.094 0.075 0.000 1.024 74 V CA -0.879 61.507 62.300 0.144 0.000 0.861 74 V CB 1.624 33.709 31.823 0.436 0.000 0.985 74 V HN 0.507 nan 8.190 nan 0.000 0.436 75 V N 5.687 125.558 119.914 -0.072 0.000 2.409 75 V HA 0.486 4.606 4.120 0.000 0.000 0.291 75 V C -0.066 175.762 176.094 -0.443 0.000 1.020 75 V CA -0.514 61.657 62.300 -0.216 0.000 0.848 75 V CB 1.774 33.472 31.823 -0.209 0.000 0.990 75 V HN 0.822 nan 8.190 nan 0.000 0.430 76 M N 4.271 123.379 119.600 -0.821 0.000 2.088 76 M HA 0.493 4.973 4.480 0.000 0.000 0.346 76 M C -0.564 175.288 176.300 -0.748 0.000 1.111 76 M CA 0.190 54.802 55.300 -1.146 0.000 1.017 76 M CB 1.230 32.611 32.600 -2.031 0.000 1.568 76 M HN 0.616 nan 8.290 nan 0.000 0.445 77 S N 3.830 119.184 115.700 -0.577 0.000 2.498 77 S HA 0.718 5.188 4.470 0.000 0.000 0.324 77 S C 0.353 174.776 174.600 -0.294 0.000 1.071 77 S CA -0.737 57.252 58.200 -0.352 0.000 1.113 77 S CB 1.319 64.362 63.200 -0.261 0.000 0.976 77 S HN 0.891 nan 8.310 nan 0.000 0.462 78 G N 1.763 110.465 108.800 -0.163 0.000 2.606 78 G HA2 0.295 4.255 3.960 0.000 0.000 0.262 78 G HA3 0.295 4.255 3.960 0.000 0.000 0.262 78 G C -0.229 174.725 174.900 0.089 0.000 1.394 78 G CA -0.665 44.443 45.100 0.014 0.000 1.044 78 G HN 0.545 nan 8.290 nan 0.000 0.553 79 N N 0.470 119.306 118.700 0.226 0.000 2.399 79 N HA 0.304 5.044 4.740 0.000 0.000 0.259 79 N C 1.139 176.828 175.510 0.298 0.000 1.160 79 N CA 0.217 53.383 53.050 0.194 0.000 0.946 79 N CB 1.155 39.738 38.487 0.160 0.000 1.156 79 N HN 0.425 nan 8.380 nan 0.000 0.489 80 A N 3.521 126.409 122.820 0.113 0.000 2.119 80 A HA 0.034 4.354 4.320 0.000 0.000 0.217 80 A C 1.908 179.503 177.584 0.018 0.000 1.153 80 A CA 1.291 53.308 52.037 -0.032 0.000 0.692 80 A CB -0.372 18.550 19.000 -0.130 0.000 0.799 80 A HN 0.694 nan 8.150 nan 0.000 0.458 81 A N -0.463 122.407 122.820 0.084 0.000 2.119 81 A HA 0.289 4.609 4.320 0.000 0.000 0.217 81 A C 0.947 178.613 177.584 0.137 0.000 1.153 81 A CA 0.540 52.623 52.037 0.077 0.000 0.692 81 A CB -0.447 18.584 19.000 0.051 0.000 0.799 81 A HN 0.258 nan 8.150 nan 0.000 0.458 82 V N 1.655 121.717 119.914 0.246 0.000 2.555 82 V HA 0.074 4.194 4.120 0.000 0.000 0.286 82 V C 0.446 176.755 176.094 0.358 0.000 1.044 82 V CA -0.351 62.113 62.300 0.273 0.000 1.026 82 V CB 0.856 32.871 31.823 0.321 0.000 0.981 82 V HN 0.389 nan 8.190 nan 0.000 0.480 83 K N 3.502 124.038 120.400 0.226 0.000 2.295 83 K HA 0.161 4.481 4.320 0.000 0.000 0.270 83 K C 1.343 178.089 176.600 0.243 0.000 1.011 83 K CA -0.287 56.125 56.287 0.208 0.000 0.953 83 K CB 0.827 33.403 32.500 0.126 0.000 0.956 83 K HN 0.541 nan 8.250 nan 0.000 0.477 84 R N 1.469 122.114 120.500 0.243 0.000 2.117 84 R HA -0.192 4.148 4.340 0.000 0.000 0.243 84 R C 1.858 178.239 176.300 0.134 0.000 1.143 84 R CA 2.330 58.522 56.100 0.154 0.000 0.968 84 R CB -0.176 30.203 30.300 0.131 0.000 0.863 84 R HN 0.771 nan 8.270 nan 0.000 0.444 85 S N -0.215 115.555 115.700 0.117 0.000 2.442 85 S HA -0.093 4.377 4.470 0.000 0.000 0.236 85 S C 0.848 175.513 174.600 0.108 0.000 1.007 85 S CA 1.272 59.530 58.200 0.097 0.000 0.965 85 S CB 0.071 63.315 63.200 0.072 0.000 0.773 85 S HN 0.349 nan 8.310 nan 0.000 0.504 86 D N -0.262 120.214 120.400 0.128 0.000 2.349 86 D HA 0.100 4.740 4.640 0.000 0.000 0.214 86 D C -0.025 176.339 176.300 0.106 0.000 1.063 86 D CA -0.287 53.772 54.000 0.098 0.000 0.847 86 D CB -0.220 40.626 40.800 0.076 0.000 0.933 86 D HN 0.533 nan 8.370 nan 0.000 0.513 87 W N 1.663 122.940 121.300 -0.038 0.000 2.322 87 W HA 0.227 4.887 4.660 0.000 0.000 0.328 87 W C -0.439 176.071 176.519 -0.016 0.000 1.395 87 W CA 0.135 57.444 57.345 -0.060 0.000 1.267 87 W CB 0.462 29.852 29.460 -0.117 0.000 1.259 87 W HN -0.135 nan 8.180 nan 0.000 0.560 88 A N 5.037 127.572 122.820 -0.475 0.000 3.422 88 A HA 0.416 4.736 4.320 0.000 0.000 0.271 88 A C -0.888 176.466 177.584 -0.383 0.000 1.104 88 A CA -0.168 51.711 52.037 -0.263 0.000 0.899 88 A CB 0.622 19.540 19.000 -0.137 0.000 1.309 88 A HN 0.386 nan 8.150 nan 0.000 0.580 89 S N 0.591 116.020 115.700 -0.452 0.000 2.547 89 S HA 0.844 5.314 4.470 0.000 0.000 0.270 89 S C -1.709 172.945 174.600 0.090 0.000 1.150 89 S CA -0.369 57.672 58.200 -0.266 0.000 0.850 89 S CB 1.352 64.198 63.200 -0.590 0.000 1.118 89 S HN 1.844 nan 8.310 nan 0.000 0.461 90 L N 1.139 122.463 121.223 0.168 0.000 2.582 90 L HA 0.964 5.304 4.340 0.000 0.000 0.257 90 L C -1.152 175.879 176.870 0.267 0.000 0.974 90 L CA -0.931 54.055 54.840 0.242 0.000 0.851 90 L CB 1.320 43.465 42.059 0.143 0.000 1.424 90 L HN 0.672 nan 8.230 nan 0.000 0.412 91 V N 0.608 120.709 119.914 0.312 0.000 2.588 91 V HA 0.654 4.774 4.120 0.000 0.000 0.304 91 V C -0.963 175.201 176.094 0.117 0.000 1.042 91 V CA -0.068 62.435 62.300 0.338 0.000 0.877 91 V CB 2.005 34.247 31.823 0.699 0.000 0.996 91 V HN 0.963 nan 8.190 nan 0.000 0.425 92 Q N 4.102 123.899 119.800 -0.005 0.000 2.290 92 Q HA 0.672 5.012 4.340 0.000 0.000 0.259 92 Q C -1.058 174.581 176.000 -0.601 0.000 0.941 92 Q CA -0.663 54.955 55.803 -0.308 0.000 0.912 92 Q CB 2.295 30.847 28.738 -0.310 0.000 1.244 92 Q HN 0.774 nan 8.270 nan 0.000 0.441 93 V N 3.629 123.131 119.914 -0.687 0.000 2.513 93 V HA 0.541 4.661 4.120 0.000 0.000 0.299 93 V C -0.782 174.866 176.094 -0.743 0.000 1.035 93 V CA -0.662 61.209 62.300 -0.714 0.000 0.889 93 V CB 0.787 32.340 31.823 -0.451 0.000 0.988 93 V HN 0.551 nan 8.190 nan 0.000 0.440 94 F N 4.194 124.073 119.950 -0.119 0.000 2.540 94 F HA 0.690 5.217 4.527 0.000 0.000 0.317 94 F C -0.472 175.348 175.800 0.033 0.000 1.104 94 F CA -0.884 57.093 58.000 -0.038 0.000 0.913 94 F CB 1.870 40.836 39.000 -0.057 0.000 1.170 94 F HN 0.302 nan 8.300 nan 0.000 0.450 95 L N 3.125 124.494 121.223 0.243 0.000 2.305 95 L HA 0.810 5.150 4.340 0.000 0.000 0.284 95 L C -0.599 176.477 176.870 0.343 0.000 1.013 95 L CA 0.099 55.098 54.840 0.266 0.000 0.819 95 L CB 1.088 43.229 42.059 0.136 0.000 1.227 95 L HN 0.731 nan 8.230 nan 0.000 0.417 96 T N 1.540 116.369 114.554 0.457 0.000 2.903 96 T HA 0.305 4.655 4.350 0.000 0.000 0.299 96 T C 0.648 175.638 174.700 0.483 0.000 1.093 96 T CA -0.336 62.015 62.100 0.419 0.000 1.002 96 T CB 1.340 70.333 68.868 0.209 0.000 1.127 96 T HN 0.680 nan 8.240 nan 0.000 0.488 97 N N 0.013 118.838 118.700 0.209 0.000 2.467 97 N HA 0.106 4.846 4.740 0.000 0.000 0.184 97 N C 0.502 176.025 175.510 0.021 0.000 1.106 97 N CA -0.359 52.610 53.050 -0.136 0.000 0.892 97 N CB 0.353 38.537 38.487 -0.505 0.000 0.969 97 N HN 0.433 nan 8.380 nan 0.000 0.454 98 S N -0.729 114.940 115.700 -0.052 0.000 2.579 98 S HA 0.252 4.723 4.470 0.000 0.000 0.272 98 S C -0.577 173.736 174.600 -0.478 0.000 1.141 98 S CA -0.836 57.155 58.200 -0.348 0.000 0.843 98 S CB 1.522 64.205 63.200 -0.863 0.000 1.122 98 S HN 0.193 nan 8.310 nan 0.000 0.468 99 N N 0.766 119.094 118.700 -0.621 0.000 2.446 99 N HA 0.076 4.816 4.740 0.000 0.000 0.179 99 N C 0.409 175.733 175.510 -0.311 0.000 1.054 99 N CA 0.158 52.923 53.050 -0.474 0.000 0.905 99 N CB 0.190 38.406 38.487 -0.452 0.000 0.973 99 N HN 0.514 nan 8.380 nan 0.000 0.448 100 S N -0.040 115.449 115.700 -0.353 0.000 2.560 100 S HA -0.036 4.434 4.470 0.000 0.000 0.284 100 S C 1.559 176.063 174.600 -0.160 0.000 1.327 100 S CA -0.122 57.941 58.200 -0.227 0.000 1.055 100 S CB 0.838 63.921 63.200 -0.195 0.000 0.868 100 S HN 0.389 nan 8.310 nan 0.000 0.506 101 T N 1.325 115.809 114.554 -0.116 0.000 3.085 101 T HA 0.114 4.464 4.350 0.000 0.000 0.263 101 T C 1.072 175.689 174.700 -0.138 0.000 1.127 101 T CA 0.741 62.767 62.100 -0.123 0.000 1.103 101 T CB -0.322 68.478 68.868 -0.112 0.000 0.921 101 T HN 0.765 nan 8.240 nan 0.000 0.510 102 E N 0.192 120.344 120.200 -0.079 0.000 2.478 102 E HA 0.010 4.360 4.350 0.000 0.000 0.198 102 E C -0.290 176.144 176.600 -0.277 0.000 1.046 102 E CA 0.267 56.572 56.400 -0.158 0.000 0.870 102 E CB 0.016 29.665 29.700 -0.084 0.000 0.818 102 E HN 0.667 nan 8.360 nan 0.000 0.527 103 H N -0.854 118.019 119.070 -0.329 0.000 2.467 103 H HA 0.247 4.803 4.556 0.000 0.000 0.326 103 H C -0.352 174.803 175.328 -0.289 0.000 1.094 103 H CA -0.627 55.249 56.048 -0.287 0.000 1.253 103 H CB 0.424 30.101 29.762 -0.142 0.000 1.439 103 H HN -0.091 nan 8.280 nan 0.000 0.479 104 F N 0.835 120.810 119.950 0.041 0.000 2.399 104 F HA 0.123 4.650 4.527 0.000 0.000 0.313 104 F C 0.821 176.652 175.800 0.052 0.000 1.202 104 F CA -0.384 57.625 58.000 0.014 0.000 1.192 104 F CB 0.638 39.632 39.000 -0.011 0.000 1.256 104 F HN 0.436 nan 8.300 nan 0.000 0.558 105 D N 0.369 120.926 120.400 0.262 0.000 2.304 105 D HA 0.269 4.909 4.640 0.000 0.000 0.250 105 D C 0.585 176.971 176.300 0.144 0.000 1.107 105 D CA 0.011 54.117 54.000 0.176 0.000 0.885 105 D CB 1.702 42.580 40.800 0.130 0.000 1.192 105 D HN 0.570 nan 8.370 nan 0.000 0.436 106 A N 1.414 124.338 122.820 0.173 0.000 1.975 106 A HA 0.097 4.418 4.320 0.000 0.000 0.215 106 A C 0.897 178.433 177.584 -0.080 0.000 1.170 106 A CA 0.659 52.774 52.037 0.129 0.000 0.656 106 A CB 0.218 19.385 19.000 0.279 0.000 0.821 106 A HN 0.581 nan 8.150 nan 0.000 0.449 107 C N -2.365 116.819 119.300 -0.194 0.000 3.321 107 C HA 0.730 5.190 4.460 0.000 0.000 0.329 107 C C -1.166 173.438 174.990 -0.643 0.000 1.394 107 C CA -0.776 57.912 59.018 -0.550 0.000 1.291 107 C CB 1.637 28.850 27.740 -0.878 0.000 1.606 107 C HN 0.585 nan 8.230 nan 0.000 0.463 108 R N 1.883 121.796 120.500 -0.978 0.000 2.566 108 R HA 0.557 4.897 4.340 0.000 0.000 0.271 108 R C -1.958 173.845 176.300 -0.828 0.000 1.071 108 R CA -0.364 55.341 56.100 -0.659 0.000 0.915 108 R CB 1.427 31.581 30.300 -0.243 0.000 1.228 108 R HN 0.844 nan 8.270 nan 0.000 0.449 109 W N 1.342 122.407 121.300 -0.391 0.000 3.029 109 W HA 0.455 5.115 4.660 0.000 0.000 0.339 109 W C -0.941 175.345 176.519 -0.389 0.000 1.198 109 W CA -0.853 56.280 57.345 -0.353 0.000 1.148 109 W CB 2.624 31.860 29.460 -0.373 0.000 1.451 109 W HN 0.386 nan 8.180 nan 0.000 0.564 110 T N 2.483 116.998 114.554 -0.065 0.000 3.031 110 T HA 0.266 4.616 4.350 0.000 0.000 0.305 110 T C -0.453 174.128 174.700 -0.197 0.000 0.985 110 T CA -0.791 61.227 62.100 -0.138 0.000 1.008 110 T CB 1.663 70.475 68.868 -0.094 0.000 1.005 110 T HN 0.045 nan 8.240 nan 0.000 0.444 111 K N 1.846 122.049 120.400 -0.328 0.000 2.221 111 K HA 0.622 4.942 4.320 0.000 0.000 0.258 111 K C 0.183 176.647 176.600 -0.227 0.000 0.944 111 K CA -0.858 55.092 56.287 -0.561 0.000 0.823 111 K CB 1.948 33.480 32.500 -1.612 0.000 1.113 111 K HN 0.654 nan 8.250 nan 0.000 0.431 112 S N -0.061 115.582 115.700 -0.094 0.000 3.053 112 S HA 0.114 4.584 4.470 0.000 0.000 0.255 112 S C -0.329 174.389 174.600 0.196 0.000 0.976 112 S CA -0.625 57.682 58.200 0.178 0.000 1.159 112 S CB 0.105 63.398 63.200 0.155 0.000 1.110 112 S HN 0.501 nan 8.310 nan 0.000 0.633 113 E N 3.307 123.566 120.200 0.100 0.000 2.413 113 E HA 0.317 4.667 4.350 0.000 0.000 0.263 113 E C -2.672 173.731 176.600 -0.329 0.000 1.015 113 E CA -1.213 55.172 56.400 -0.025 0.000 0.916 113 E CB 0.112 29.836 29.700 0.040 0.000 0.947 113 E HN 0.258 nan 8.360 nan 0.000 0.440 114 P HA 0.044 nan 4.420 nan 0.000 0.271 114 P C -0.617 175.916 177.300 -1.279 0.000 1.216 114 P CA 0.432 62.476 63.100 -1.761 0.000 0.776 114 P CB 0.569 31.612 31.700 -1.096 0.000 0.881 115 H N -0.523 117.571 119.070 -1.626 0.000 5.008 115 H HA -0.218 4.338 4.556 0.000 0.000 0.076 115 H C 0.234 175.325 175.328 -0.395 0.000 0.562 115 H CA 2.008 57.640 56.048 -0.694 0.000 1.089 115 H CB -1.461 28.064 29.762 -0.395 0.000 0.500 115 H HN 0.603 nan 8.280 nan 0.000 0.725 116 S N -0.806 114.756 115.700 -0.231 0.000 2.565 116 S HA 0.535 5.005 4.470 0.000 0.000 0.274 116 S C -1.514 173.068 174.600 -0.031 0.000 1.144 116 S CA -0.518 57.555 58.200 -0.212 0.000 0.849 116 S CB 2.116 65.212 63.200 -0.173 0.000 1.103 116 S HN 0.791 nan 8.310 nan 0.000 0.455 117 W N 0.769 122.018 121.300 -0.085 0.000 2.988 117 W HA 0.820 5.480 4.660 0.000 0.000 0.355 117 W C -1.550 174.941 176.519 -0.048 0.000 1.233 117 W CA -0.674 56.637 57.345 -0.057 0.000 1.176 117 W CB 1.092 30.538 29.460 -0.024 0.000 1.477 117 W HN 1.012 nan 8.180 nan 0.000 0.582 118 E N 1.036 121.538 120.200 0.503 0.000 2.356 118 E HA 0.579 4.929 4.350 0.000 0.000 0.275 118 E C -2.458 174.325 176.600 0.306 0.000 0.904 118 E CA -0.813 55.772 56.400 0.308 0.000 0.757 118 E CB 3.088 32.842 29.700 0.090 0.000 1.232 118 E HN 0.440 nan 8.360 nan 0.000 0.442 119 L N 5.365 126.730 121.223 0.238 0.000 2.439 119 L HA 0.566 4.906 4.340 0.000 0.000 0.270 119 L C -1.877 175.026 176.870 0.056 0.000 0.972 119 L CA -0.276 54.615 54.840 0.084 0.000 0.836 119 L CB 1.450 43.523 42.059 0.023 0.000 1.255 119 L HN 0.576 nan 8.230 nan 0.000 0.404 120 I N 6.086 126.694 120.570 0.063 0.000 2.465 120 I HA 0.644 4.814 4.170 0.000 0.000 0.291 120 I C -1.004 175.219 176.117 0.177 0.000 1.014 120 I CA -0.646 60.690 61.300 0.061 0.000 1.093 120 I CB 1.639 39.697 38.000 0.096 0.000 1.267 120 I HN 0.639 nan 8.210 nan 0.000 0.431 121 F N 5.700 125.662 119.950 0.019 0.000 2.693 121 F HA 0.777 5.304 4.527 0.000 0.000 0.309 121 F C -3.273 172.557 175.800 0.049 0.000 1.129 121 F CA -2.167 55.860 58.000 0.045 0.000 0.948 121 F CB 1.352 40.388 39.000 0.060 0.000 1.315 121 F HN 0.078 nan 8.300 nan 0.000 0.447 122 P HA 0.657 nan 4.420 nan 0.000 0.290 122 P C -1.198 176.153 177.300 0.084 0.000 1.283 122 P CA -0.415 62.707 63.100 0.036 0.000 0.869 122 P CB 2.801 34.532 31.700 0.052 0.000 1.100 123 I N -2.355 118.198 120.570 -0.028 0.000 2.892 123 I HA 0.735 4.905 4.170 0.000 0.000 0.306 123 I C -0.768 175.338 176.117 -0.017 0.000 1.078 123 I CA -1.222 60.006 61.300 -0.121 0.000 1.032 123 I CB 2.957 40.801 38.000 -0.260 0.000 1.229 123 I HN 0.281 nan 8.210 nan 0.000 0.435 124 E N 3.098 123.318 120.200 0.034 0.000 2.275 124 E HA 0.540 4.890 4.350 0.000 0.000 0.270 124 E C -1.926 174.900 176.600 0.377 0.000 0.882 124 E CA -0.794 55.718 56.400 0.187 0.000 0.758 124 E CB 2.728 32.514 29.700 0.142 0.000 1.195 124 E HN 0.588 nan 8.360 nan 0.000 0.419 125 V N 3.908 124.040 119.914 0.364 0.000 2.364 125 V HA 0.332 4.452 4.120 0.000 0.000 0.272 125 V C -0.414 175.805 176.094 0.209 0.000 1.036 125 V CA -0.576 61.948 62.300 0.372 0.000 0.880 125 V CB 0.649 32.685 31.823 0.354 0.000 0.991 125 V HN 0.734 nan 8.190 nan 0.000 0.460 126 C N 4.396 123.820 119.300 0.207 0.000 2.364 126 C HA 0.894 5.354 4.460 0.000 0.000 0.324 126 C C 0.821 175.887 174.990 0.127 0.000 1.234 126 C CA -0.623 58.471 59.018 0.126 0.000 1.417 126 C CB 0.648 28.466 27.740 0.129 0.000 2.101 126 C HN 1.056 nan 8.230 nan 0.000 0.466 127 G N 2.797 111.678 108.800 0.134 0.000 2.714 127 G HA2 0.736 4.696 3.960 0.000 0.000 0.292 127 G HA3 0.736 4.696 3.960 0.000 0.000 0.292 127 G C -1.977 173.034 174.900 0.184 0.000 1.308 127 G CA -0.806 44.408 45.100 0.190 0.000 0.964 127 G HN 0.379 nan 8.290 nan 0.000 0.484 128 P HA -0.056 nan 4.420 nan 0.000 0.227 128 P C 1.001 178.418 177.300 0.195 0.000 1.161 128 P CA 0.612 63.823 63.100 0.185 0.000 0.788 128 P CB 0.503 32.313 31.700 0.183 0.000 0.822 129 N N 0.295 119.132 118.700 0.228 0.000 2.006 129 N HA -0.167 4.573 4.740 0.000 0.000 0.196 129 N C 0.801 176.346 175.510 0.058 0.000 1.057 129 N CA 1.180 54.256 53.050 0.043 0.000 0.853 129 N CB -0.062 38.220 38.487 -0.342 0.000 1.051 129 N HN -0.045 nan 8.380 nan 0.000 0.423 130 N N -1.371 117.441 118.700 0.187 0.000 2.604 130 N HA 0.184 4.924 4.740 0.000 0.000 0.284 130 N C -0.442 175.179 175.510 0.184 0.000 1.716 130 N CA 0.649 53.807 53.050 0.181 0.000 0.859 130 N CB 0.547 39.154 38.487 0.200 0.000 1.403 130 N HN 0.430 nan 8.380 nan 0.000 0.501 131 G N -0.409 108.463 108.800 0.120 0.000 2.195 131 G HA2 -0.262 3.698 3.960 0.000 0.000 0.246 131 G HA3 -0.262 3.698 3.960 0.000 0.000 0.246 131 G C -0.081 174.808 174.900 -0.019 0.000 0.984 131 G CA -0.080 45.027 45.100 0.011 0.000 0.633 131 G HN 0.279 nan 8.290 nan 0.000 0.525 132 F N 1.410 121.415 119.950 0.093 0.000 2.384 132 F HA 0.629 5.156 4.527 0.000 0.000 0.338 132 F C 0.711 176.740 175.800 0.382 0.000 1.103 132 F CA -0.200 57.920 58.000 0.199 0.000 1.157 132 F CB 1.369 40.468 39.000 0.166 0.000 1.167 132 F HN 0.107 nan 8.300 nan 0.000 0.529 133 E N 4.039 124.578 120.200 0.565 0.000 2.234 133 E HA 0.384 4.734 4.350 0.000 0.000 0.266 133 E C -1.353 175.414 176.600 0.277 0.000 0.877 133 E CA -0.975 55.687 56.400 0.436 0.000 0.758 133 E CB 1.757 31.597 29.700 0.234 0.000 1.170 133 E HN 0.688 nan 8.360 nan 0.000 0.415 134 M N 4.964 124.563 119.600 -0.003 0.000 2.209 134 M HA 0.273 4.753 4.480 0.000 0.000 0.355 134 M C -0.993 175.259 176.300 -0.079 0.000 1.171 134 M CA -0.737 54.349 55.300 -0.358 0.000 1.069 134 M CB 0.720 32.740 32.600 -0.966 0.000 1.622 134 M HN 0.687 nan 8.290 nan 0.000 0.459 135 W N 6.294 127.507 121.300 -0.144 0.000 2.534 135 W HA 0.006 4.666 4.660 0.000 0.000 0.340 135 W C 0.408 176.891 176.519 -0.061 0.000 1.352 135 W CA 1.452 58.753 57.345 -0.073 0.000 1.305 135 W CB -0.007 29.424 29.460 -0.049 0.000 1.299 135 W HN 0.923 nan 8.180 nan 0.000 0.572 136 S N 2.918 118.135 115.700 -0.806 0.000 3.420 136 S HA -0.288 4.182 4.470 0.000 0.000 0.367 136 S C 0.560 174.890 174.600 -0.451 0.000 1.063 136 S CA 1.041 58.762 58.200 -0.799 0.000 1.073 136 S CB -1.743 60.610 63.200 -1.412 0.000 0.905 136 S HN 0.736 nan 8.310 nan 0.000 0.485 137 S N 0.094 115.651 115.700 -0.238 0.000 2.562 137 S HA 0.139 4.609 4.470 0.000 0.000 0.281 137 S C 1.200 175.782 174.600 -0.030 0.000 1.333 137 S CA -0.109 58.039 58.200 -0.086 0.000 1.052 137 S CB 0.966 64.170 63.200 0.007 0.000 0.884 137 S HN 0.573 nan 8.310 nan 0.000 0.506 138 E N 4.840 125.048 120.200 0.014 0.000 2.338 138 E HA -0.108 4.242 4.350 0.000 0.000 0.197 138 E C 1.367 178.014 176.600 0.079 0.000 1.007 138 E CA 0.486 56.899 56.400 0.021 0.000 0.849 138 E CB -0.069 29.652 29.700 0.035 0.000 0.774 138 E HN 0.889 nan 8.360 nan 0.000 0.506 139 W N 1.093 122.394 121.300 0.002 0.000 1.787 139 W HA -0.264 4.396 4.660 0.000 0.000 0.294 139 W C 1.296 177.841 176.519 0.043 0.000 1.013 139 W CA 1.843 59.216 57.345 0.047 0.000 0.965 139 W CB -0.679 28.850 29.460 0.115 0.000 1.066 139 W HN 0.109 nan 8.180 nan 0.000 0.517 140 A N 1.241 123.782 122.820 -0.465 0.000 2.503 140 A HA 0.121 4.441 4.320 0.000 0.000 0.263 140 A C 0.136 177.582 177.584 -0.230 0.000 1.360 140 A CA 0.626 52.344 52.037 -0.532 0.000 0.969 140 A CB -1.402 17.387 19.000 -0.351 0.000 1.000 140 A HN 0.628 nan 8.150 nan 0.000 0.530 141 N N -0.373 118.231 118.700 -0.160 0.000 2.727 141 N HA -0.170 4.570 4.740 0.000 0.000 0.251 141 N C -0.107 175.356 175.510 -0.079 0.000 1.040 141 N CA 0.791 53.779 53.050 -0.104 0.000 0.712 141 N CB -1.073 37.350 38.487 -0.106 0.000 0.912 141 N HN 0.813 nan 8.380 nan 0.000 0.545 142 Q N -0.522 119.243 119.800 -0.058 0.000 2.500 142 Q HA 0.516 4.856 4.340 0.000 0.000 0.215 142 Q C 0.690 176.611 176.000 -0.132 0.000 1.062 142 Q CA 0.274 56.045 55.803 -0.054 0.000 0.996 142 Q CB 0.947 29.694 28.738 0.015 0.000 1.239 142 Q HN 0.321 nan 8.270 nan 0.000 0.578 143 T N -1.481 112.978 114.554 -0.158 0.000 2.572 143 T HA 0.554 4.904 4.350 0.000 0.000 0.274 143 T C -1.064 173.485 174.700 -0.252 0.000 0.949 143 T CA -0.328 61.638 62.100 -0.224 0.000 1.126 143 T CB 1.525 70.275 68.868 -0.196 0.000 1.478 143 T HN 0.516 nan 8.240 nan 0.000 0.492 144 S N -1.920 113.629 115.700 -0.252 0.000 3.070 144 S HA 0.695 5.165 4.470 0.000 0.000 0.320 144 S C -2.255 172.171 174.600 -0.290 0.000 1.215 144 S CA -0.658 57.453 58.200 -0.149 0.000 0.956 144 S CB 0.685 63.893 63.200 0.013 0.000 1.337 144 S HN 0.599 nan 8.310 nan 0.000 0.639 145 W N 0.979 122.293 121.300 0.023 0.000 2.830 145 W HA 0.510 5.170 4.660 0.000 0.000 0.335 145 W C -1.232 175.245 176.519 -0.070 0.000 1.043 145 W CA -0.456 56.932 57.345 0.071 0.000 1.239 145 W CB 1.374 30.916 29.460 0.136 0.000 1.378 145 W HN 0.646 nan 8.180 nan 0.000 0.456 146 H N 2.684 122.013 119.070 0.431 0.000 2.469 146 H HA 0.530 5.086 4.556 0.000 0.000 0.342 146 H C -0.948 174.547 175.328 0.278 0.000 1.115 146 H CA -0.844 55.380 56.048 0.293 0.000 1.204 146 H CB 1.914 31.790 29.762 0.190 0.000 1.492 146 H HN 0.203 nan 8.280 nan 0.000 0.499 147 L N 2.570 123.990 121.223 0.328 0.000 2.294 147 L HA 0.459 4.799 4.340 0.000 0.000 0.283 147 L C -0.714 176.195 176.870 0.066 0.000 1.015 147 L CA -0.077 54.875 54.840 0.186 0.000 0.831 147 L CB 0.866 43.063 42.059 0.230 0.000 1.217 147 L HN 0.549 nan 8.230 nan 0.000 0.420 148 S N 4.646 120.316 115.700 -0.050 0.000 2.509 148 S HA 0.739 5.209 4.470 0.000 0.000 0.297 148 S C -0.956 173.450 174.600 -0.323 0.000 1.118 148 S CA -0.269 57.907 58.200 -0.040 0.000 1.074 148 S CB 0.979 64.270 63.200 0.152 0.000 1.038 148 S HN 0.334 nan 8.310 nan 0.000 0.498 149 F N 1.592 121.333 119.950 -0.348 0.000 2.540 149 F HA 0.545 5.072 4.527 0.000 0.000 0.317 149 F C -0.345 175.398 175.800 -0.095 0.000 1.104 149 F CA -0.904 56.877 58.000 -0.365 0.000 0.913 149 F CB 1.314 39.768 39.000 -0.910 0.000 1.170 149 F HN 0.356 nan 8.300 nan 0.000 0.450 150 L N 4.473 125.827 121.223 0.219 0.000 2.318 150 L HA 0.669 5.009 4.340 0.000 0.000 0.277 150 L C -1.381 175.650 176.870 0.269 0.000 1.008 150 L CA -0.549 54.446 54.840 0.257 0.000 0.846 150 L CB 0.807 42.981 42.059 0.192 0.000 1.220 150 L HN 0.416 nan 8.230 nan 0.000 0.423 151 V N 3.947 124.076 119.914 0.358 0.000 2.353 151 V HA 0.227 4.347 4.120 0.000 0.000 0.264 151 V C -0.005 176.256 176.094 0.279 0.000 1.049 151 V CA -0.491 62.015 62.300 0.343 0.000 0.896 151 V CB 0.934 32.984 31.823 0.379 0.000 1.025 151 V HN 0.617 nan 8.190 nan 0.000 0.475 152 D N 5.778 126.319 120.400 0.235 0.000 2.339 152 D HA 0.133 4.773 4.640 0.000 0.000 0.241 152 D C 0.442 176.787 176.300 0.076 0.000 1.183 152 D CA 0.203 54.321 54.000 0.197 0.000 0.859 152 D CB 0.269 41.164 40.800 0.158 0.000 1.067 152 D HN 0.643 nan 8.370 nan 0.000 0.484 153 N N 4.462 123.161 118.700 -0.001 0.000 2.792 153 N HA -0.113 4.628 4.740 0.000 0.000 0.258 153 N C -2.210 173.197 175.510 -0.172 0.000 1.118 153 N CA -0.308 52.680 53.050 -0.103 0.000 0.672 153 N CB -0.509 37.902 38.487 -0.126 0.000 0.913 153 N HN 0.275 nan 8.380 nan 0.000 0.562 154 P HA -0.096 nan 4.420 nan 0.000 0.226 154 P C 0.785 177.959 177.300 -0.211 0.000 1.146 154 P CA 1.136 64.046 63.100 -0.316 0.000 0.773 154 P CB 0.154 31.404 31.700 -0.750 0.000 0.772 155 K N -1.114 119.180 120.400 -0.176 0.000 2.361 155 K HA 0.032 4.352 4.320 0.000 0.000 0.196 155 K C 1.933 178.468 176.600 -0.108 0.000 1.039 155 K CA 0.684 56.907 56.287 -0.108 0.000 1.001 155 K CB 0.120 32.585 32.500 -0.058 0.000 0.795 155 K HN 0.276 nan 8.250 nan 0.000 0.495 156 Q N -0.286 119.404 119.800 -0.184 0.000 2.388 156 Q HA 0.135 4.475 4.340 0.000 0.000 0.204 156 Q C 0.296 176.305 176.000 0.015 0.000 0.946 156 Q CA 0.370 56.016 55.803 -0.261 0.000 0.880 156 Q CB 0.602 28.797 28.738 -0.906 0.000 0.997 156 Q HN -0.044 nan 8.270 nan 0.000 0.552 157 S N 1.811 117.521 115.700 0.017 0.000 3.483 157 S HA 0.054 4.524 4.470 0.000 0.000 0.274 157 S C 0.908 175.506 174.600 -0.003 0.000 1.289 157 S CA -0.121 58.157 58.200 0.130 0.000 0.938 157 S CB 0.293 63.680 63.200 0.313 0.000 1.453 157 S HN 0.411 nan 8.310 nan 0.000 0.494 158 T N -0.894 113.602 114.554 -0.096 0.000 3.009 158 T HA 0.052 4.402 4.350 0.000 0.000 0.258 158 T C 0.782 175.365 174.700 -0.194 0.000 1.063 158 T CA 0.336 62.367 62.100 -0.115 0.000 1.139 158 T CB -0.046 68.767 68.868 -0.092 0.000 0.890 158 T HN 0.418 nan 8.240 nan 0.000 0.471 159 T N 1.494 115.793 114.554 -0.426 0.000 2.863 159 T HA 0.672 5.022 4.350 0.000 0.000 0.285 159 T C -1.452 172.745 174.700 -0.838 0.000 1.009 159 T CA -0.601 61.242 62.100 -0.428 0.000 0.989 159 T CB 1.496 70.197 68.868 -0.278 0.000 1.004 159 T HN 0.204 nan 8.240 nan 0.000 0.455 160 F N 1.057 120.880 119.950 -0.212 0.000 2.539 160 F HA 0.418 4.945 4.527 0.000 0.000 0.318 160 F C 0.090 175.783 175.800 -0.179 0.000 1.135 160 F CA -0.918 56.947 58.000 -0.224 0.000 0.915 160 F CB 1.832 40.700 39.000 -0.221 0.000 1.176 160 F HN 0.423 nan 8.300 nan 0.000 0.440 161 D N 2.746 123.130 120.400 -0.028 0.000 2.375 161 D HA 0.522 5.162 4.640 0.000 0.000 0.247 161 D C -1.101 175.199 176.300 -0.000 0.000 1.061 161 D CA -0.212 53.765 54.000 -0.039 0.000 0.834 161 D CB 3.098 43.836 40.800 -0.103 0.000 1.247 161 D HN 0.169 nan 8.370 nan 0.000 0.489 162 V N 3.572 123.497 119.914 0.018 0.000 2.409 162 V HA 0.404 4.524 4.120 0.000 0.000 0.291 162 V C -0.253 175.833 176.094 -0.012 0.000 1.020 162 V CA -0.657 61.665 62.300 0.037 0.000 0.848 162 V CB 1.496 33.385 31.823 0.109 0.000 0.990 162 V HN 0.328 nan 8.190 nan 0.000 0.430 163 L N 5.799 126.988 121.223 -0.056 0.000 2.346 163 L HA 0.663 5.003 4.340 0.000 0.000 0.274 163 L C -0.461 176.482 176.870 0.121 0.000 1.007 163 L CA -0.143 54.686 54.840 -0.018 0.000 0.818 163 L CB 1.866 43.822 42.059 -0.173 0.000 1.284 163 L HN 0.426 nan 8.230 nan 0.000 0.424 164 L N 1.277 122.618 121.223 0.197 0.000 2.354 164 L HA 0.866 5.206 4.340 0.000 0.000 0.269 164 L C 0.087 177.070 176.870 0.188 0.000 1.005 164 L CA -0.613 54.329 54.840 0.170 0.000 0.819 164 L CB 2.122 44.184 42.059 0.004 0.000 1.311 164 L HN 0.713 nan 8.230 nan 0.000 0.423 165 G N 2.374 111.154 108.800 -0.032 0.000 2.530 165 G HA2 0.567 4.527 3.960 0.000 0.000 0.316 165 G HA3 0.567 4.527 3.960 0.000 0.000 0.316 165 G C -1.227 173.485 174.900 -0.314 0.000 1.298 165 G CA -0.418 44.468 45.100 -0.357 0.000 0.948 165 G HN 0.507 nan 8.290 nan 0.000 0.486 166 I N 1.836 122.243 120.570 -0.271 0.000 2.519 166 I HA 0.429 4.599 4.170 0.000 0.000 0.287 166 I C 0.758 176.769 176.117 -0.177 0.000 1.047 166 I CA -0.314 60.836 61.300 -0.250 0.000 1.381 166 I CB 1.560 39.446 38.000 -0.190 0.000 1.417 166 I HN 0.473 nan 8.210 nan 0.000 0.540 167 S N 4.188 119.828 115.700 -0.099 0.000 2.646 167 S HA 0.146 4.616 4.470 0.000 0.000 0.276 167 S C 0.632 175.251 174.600 0.032 0.000 1.222 167 S CA -0.379 57.802 58.200 -0.032 0.000 1.014 167 S CB 1.783 64.993 63.200 0.016 0.000 0.991 167 S HN 0.743 nan 8.310 nan 0.000 0.533 168 Q N 1.646 121.453 119.800 0.011 0.000 2.291 168 Q HA -0.073 4.267 4.340 0.000 0.000 0.206 168 Q C 1.401 177.432 176.000 0.051 0.000 0.976 168 Q CA 2.015 57.832 55.803 0.023 0.000 0.875 168 Q CB -0.261 28.479 28.738 0.003 0.000 0.927 168 Q HN 0.821 nan 8.270 nan 0.000 0.450 169 N N -1.276 117.465 118.700 0.068 0.000 2.236 169 N HA -0.049 4.691 4.740 0.000 0.000 0.196 169 N C -0.477 175.085 175.510 0.087 0.000 1.114 169 N CA -0.264 52.823 53.050 0.060 0.000 0.859 169 N CB -0.352 38.155 38.487 0.033 0.000 0.982 169 N HN 0.052 nan 8.380 nan 0.000 0.493 170 F N 2.281 122.230 119.950 -0.002 0.000 2.578 170 F HA 0.198 4.725 4.527 0.000 0.000 0.376 170 F C 0.491 176.315 175.800 0.039 0.000 1.085 170 F CA -0.037 57.971 58.000 0.014 0.000 1.260 170 F CB 0.475 39.487 39.000 0.020 0.000 1.095 170 F HN 0.122 nan 8.300 nan 0.000 0.573 171 E N 6.995 126.907 120.200 -0.481 0.000 2.308 171 E HA 0.566 4.916 4.350 0.000 0.000 0.275 171 E C -1.384 175.121 176.600 -0.158 0.000 0.890 171 E CA -0.766 55.517 56.400 -0.194 0.000 0.754 171 E CB 1.651 31.296 29.700 -0.093 0.000 1.207 171 E HN 0.644 nan 8.360 nan 0.000 0.426 172 I N -0.317 120.320 120.570 0.112 0.000 3.145 172 I HA 0.993 5.163 4.170 0.000 0.000 0.313 172 I C -1.193 175.056 176.117 0.219 0.000 1.122 172 I CA -1.101 60.338 61.300 0.232 0.000 0.987 172 I CB 2.293 40.391 38.000 0.163 0.000 1.236 172 I HN 0.538 nan 8.210 nan 0.000 0.453 173 A N 1.740 124.660 122.820 0.166 0.000 2.566 173 A HA 0.827 5.147 4.320 0.000 0.000 0.297 173 A C -0.196 177.486 177.584 0.164 0.000 1.059 173 A CA -0.098 51.959 52.037 0.033 0.000 0.691 173 A CB 0.830 19.652 19.000 -0.296 0.000 1.282 173 A HN 2.343 nan 8.150 nan 0.000 0.401 174 G N 0.715 109.583 108.800 0.112 0.000 2.787 174 G HA2 0.169 4.129 3.960 0.000 0.000 0.685 174 G HA3 0.169 4.129 3.960 0.000 0.000 0.685 174 G C -0.622 174.339 174.900 0.102 0.000 1.437 174 G CA 0.010 45.193 45.100 0.139 0.000 0.872 174 G HN 1.924 nan 8.290 nan 0.000 0.566 175 N N -0.863 117.880 118.700 0.072 0.000 2.284 175 N HA 0.688 5.428 4.740 0.000 0.000 0.300 175 N C -0.311 175.218 175.510 0.032 0.000 1.047 175 N CA -0.227 52.854 53.050 0.051 0.000 0.821 175 N CB 1.730 40.241 38.487 0.040 0.000 1.337 175 N HN 0.608 nan 8.380 nan 0.000 0.482 176 T N 3.605 118.175 114.554 0.027 0.000 2.749 176 T HA 0.322 4.672 4.350 0.000 0.000 0.287 176 T C 0.110 174.820 174.700 0.016 0.000 0.970 176 T CA -0.471 61.639 62.100 0.016 0.000 0.980 176 T CB 0.183 69.058 68.868 0.011 0.000 0.924 176 T HN 0.336 nan 8.240 nan 0.000 0.456 177 L N 4.928 126.155 121.223 0.008 0.000 2.477 177 L HA 0.274 4.614 4.340 0.000 0.000 0.272 177 L C 0.308 177.171 176.870 -0.013 0.000 1.157 177 L CA 0.112 54.947 54.840 -0.009 0.000 0.889 177 L CB 0.128 42.182 42.059 -0.008 0.000 1.158 177 L HN 0.376 nan 8.230 nan 0.000 0.473 178 M N 4.559 124.131 119.600 -0.046 0.000 2.644 178 M HA 0.561 5.041 4.480 0.000 0.000 0.304 178 M C -2.155 174.061 176.300 -0.139 0.000 1.215 178 M CA -1.805 53.463 55.300 -0.054 0.000 0.871 178 M CB 1.510 34.106 32.600 -0.007 0.000 1.740 178 M HN 0.332 nan 8.290 nan 0.000 0.464 179 P HA 0.477 nan 4.420 nan 0.000 0.276 179 P C -0.922 176.219 177.300 -0.265 0.000 1.252 179 P CA -0.519 62.508 63.100 -0.121 0.000 0.802 179 P CB 0.315 31.993 31.700 -0.036 0.000 1.035 180 A N 1.146 123.832 122.820 -0.223 0.000 2.531 180 A HA 0.208 4.528 4.320 0.000 0.000 0.236 180 A C -0.019 177.462 177.584 -0.173 0.000 1.062 180 A CA -0.058 51.808 52.037 -0.285 0.000 0.760 180 A CB -0.767 18.151 19.000 -0.137 0.000 0.995 180 A HN 0.455 nan 8.150 nan 0.000 0.501 181 F N 1.641 121.585 119.950 -0.011 0.000 2.411 181 F HA 0.237 4.764 4.527 0.000 0.000 0.350 181 F C 1.147 176.942 175.800 -0.009 0.000 1.114 181 F CA -0.381 57.612 58.000 -0.013 0.000 1.135 181 F CB 1.361 40.352 39.000 -0.015 0.000 1.120 181 F HN 0.478 nan 8.300 nan 0.000 0.495 182 S N 2.482 118.291 115.700 0.182 0.000 2.531 182 S HA 0.241 4.711 4.470 0.000 0.000 0.279 182 S C -0.188 174.461 174.600 0.080 0.000 1.305 182 S CA -0.638 57.620 58.200 0.096 0.000 1.058 182 S CB 0.758 63.997 63.200 0.066 0.000 0.899 182 S HN 0.318 nan 8.310 nan 0.000 0.493 183 V N 7.146 127.096 119.914 0.059 0.000 2.350 183 V HA 0.277 4.397 4.120 0.000 0.000 0.276 183 V C -2.148 173.963 176.094 0.028 0.000 1.028 183 V CA -1.980 60.346 62.300 0.044 0.000 0.860 183 V CB 0.884 32.731 31.823 0.040 0.000 0.990 183 V HN 0.651 nan 8.190 nan 0.000 0.453 184 P HA 0.298 nan 4.420 nan 0.000 0.265 184 P C -0.339 176.968 177.300 0.011 0.000 1.222 184 P CA 0.397 63.505 63.100 0.013 0.000 0.767 184 P CB 0.318 32.023 31.700 0.007 0.000 0.801 185 Q N 0.000 119.806 119.800 0.011 0.000 2.315 185 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 185 Q CA 0.000 55.808 55.803 0.009 0.000 1.022 185 Q CB 0.000 28.741 28.738 0.006 0.000 1.108 185 Q HN 0.000 nan 8.270 nan 0.000 0.481