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 2qbh_1_B DATA FIRST_RESID 8 DATA SEQUENCE MLKAGVHFGH QTRYWNPKMK PFIFGARNKV HIINLEKTVP MFNEALAELN DATA SEQUENCE KIASRKGKIL FVGTKRAASE AVKDAALSCD QFFVNHRWLG GMLTNWKTVR DATA SEQUENCE QSIKRLKDLE TQSQDGTFDK LTKKEALMRT RELEKLENSL GGIKDMGGLP DATA SEQUENCE DALFVIDADH EHIAIKEANN LGIPVFAIVD TNSDPDGVDF VIPGNDDAIR DATA SEQUENCE AVTLYLGAVA ATVREGRS 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 8 M HA 0.000 nan 4.480 nan 0.000 0.227 8 M C 0.000 176.330 176.300 0.050 0.000 1.140 8 M CA 0.000 55.346 55.300 0.076 0.000 0.988 8 M CB 0.000 32.633 32.600 0.055 0.000 1.302 9 L N 2.600 123.839 121.223 0.026 0.000 1.926 9 L HA -0.023 4.316 4.340 -0.000 0.000 0.239 9 L C 1.856 178.731 176.870 0.008 0.000 1.087 9 L CA 2.241 57.087 54.840 0.009 0.000 0.844 9 L CB -0.438 41.616 42.059 -0.008 0.000 0.906 9 L HN 0.432 nan 8.230 nan 0.000 0.427 10 K N -0.254 120.134 120.400 -0.020 0.000 2.519 10 K HA -0.066 4.254 4.320 -0.000 0.000 0.196 10 K C 1.815 178.414 176.600 -0.002 0.000 1.041 10 K CA 0.774 57.046 56.287 -0.026 0.000 0.954 10 K CB -0.404 32.058 32.500 -0.064 0.000 0.774 10 K HN 0.569 nan 8.250 nan 0.000 0.480 11 A N 1.435 124.268 122.820 0.021 0.000 1.902 11 A HA -0.088 4.231 4.320 -0.000 0.000 0.217 11 A C 2.157 179.867 177.584 0.210 0.000 1.181 11 A CA 1.637 53.754 52.037 0.133 0.000 0.623 11 A CB -0.808 18.299 19.000 0.179 0.000 0.818 11 A HN 0.390 nan 8.150 nan 0.000 0.443 12 G N -0.682 108.194 108.800 0.126 0.000 3.295 12 G HA2 0.334 4.294 3.960 -0.000 0.000 0.231 12 G HA3 0.334 4.294 3.960 -0.000 0.000 0.231 12 G C 0.183 175.154 174.900 0.118 0.000 1.277 12 G CA 0.667 45.840 45.100 0.122 0.000 1.013 12 G HN 0.442 nan 8.290 nan 0.000 0.509 13 V N 0.797 120.779 119.914 0.113 0.000 2.778 13 V HA 0.304 4.424 4.120 -0.000 0.000 0.356 13 V C 0.583 176.678 176.094 0.002 0.000 1.283 13 V CA -0.008 62.319 62.300 0.045 0.000 1.247 13 V CB -0.917 30.918 31.823 0.021 0.000 1.408 13 V HN 0.690 nan 8.190 nan 0.000 0.620 14 H N -0.510 118.380 119.070 -0.299 0.000 1.861 14 H HA -0.049 4.507 4.556 -0.000 0.000 0.121 14 H C 0.831 175.631 175.328 -0.880 0.000 0.908 14 H CA 0.617 56.330 56.048 -0.558 0.000 0.466 14 H CB -0.281 29.321 29.762 -0.267 0.000 0.372 14 H HN 0.380 nan 8.280 nan 0.000 0.255 15 F N 2.404 121.845 119.950 -0.847 0.000 1.377 15 F HA -0.167 4.359 4.527 -0.000 0.000 0.066 15 F C 1.199 176.695 175.800 -0.507 0.000 0.131 15 F CA 0.831 58.457 58.000 -0.623 0.000 0.283 15 F CB -1.651 37.216 39.000 -0.222 0.000 0.714 15 F HN 0.383 nan 8.300 nan 0.000 0.665 16 G N -0.956 108.110 108.800 0.442 0.000 2.468 16 G HA2 0.405 4.365 3.960 -0.000 0.000 0.264 16 G HA3 0.405 4.365 3.960 -0.000 0.000 0.264 16 G C -1.011 174.171 174.900 0.470 0.000 1.460 16 G CA 0.702 46.010 45.100 0.347 0.000 1.060 16 G HN 1.378 nan 8.290 nan 0.000 0.543 17 H N -3.739 115.475 119.070 0.240 0.000 2.831 17 H HA 0.355 4.910 4.556 -0.000 0.000 0.263 17 H C -1.192 174.239 175.328 0.171 0.000 1.457 17 H CA -0.127 56.038 56.048 0.196 0.000 1.130 17 H CB 0.333 30.173 29.762 0.130 0.000 1.789 17 H HN 0.565 nan 8.280 nan 0.000 0.511 18 Q N -0.225 119.380 119.800 -0.326 0.000 3.135 18 Q HA -0.140 4.200 4.340 -0.000 0.000 0.048 18 Q C 0.792 176.728 176.000 -0.107 0.000 1.656 18 Q CA 1.283 56.967 55.803 -0.199 0.000 0.292 18 Q CB -1.051 27.699 28.738 0.021 0.000 0.586 18 Q HN 0.922 nan 8.270 nan 0.000 0.322 19 T N 1.526 115.892 114.554 -0.314 0.000 2.411 19 T HA -0.152 4.198 4.350 -0.000 0.000 0.240 19 T C 0.842 175.356 174.700 -0.311 0.000 1.311 19 T CA 2.017 63.908 62.100 -0.348 0.000 1.306 19 T CB 0.142 68.718 68.868 -0.486 0.000 0.872 19 T HN 0.509 nan 8.240 nan 0.000 0.390 20 R N -0.418 119.877 120.500 -0.341 0.000 2.592 20 R HA 0.210 4.549 4.340 -0.000 0.000 0.439 20 R C 1.038 177.619 176.300 0.469 0.000 0.995 20 R CA -0.106 55.996 56.100 0.004 0.000 1.141 20 R CB -0.168 30.076 30.300 -0.093 0.000 1.495 20 R HN 0.537 nan 8.270 nan 0.000 0.579 21 Y N 0.510 121.076 120.300 0.443 0.000 2.314 21 Y HA -0.056 4.494 4.550 -0.000 0.000 0.294 21 Y C 1.694 177.808 175.900 0.357 0.000 1.119 21 Y CA -0.623 57.672 58.100 0.326 0.000 1.179 21 Y CB -0.726 37.824 38.460 0.149 0.000 1.025 21 Y HN 0.161 nan 8.280 nan 0.000 0.541 22 W N 1.942 123.315 121.300 0.122 0.000 1.904 22 W HA -0.380 4.280 4.660 -0.000 0.000 0.198 22 W C -0.072 176.430 176.519 -0.027 0.000 0.789 22 W CA 0.671 57.941 57.345 -0.124 0.000 1.692 22 W CB -1.373 27.740 29.460 -0.578 0.000 1.429 22 W HN 0.388 nan 8.180 nan 0.000 0.681 23 N N 0.627 119.089 118.700 -0.397 0.000 2.999 23 N HA 0.173 4.912 4.740 -0.000 0.000 0.244 23 N C -2.445 172.678 175.510 -0.644 0.000 1.106 23 N CA -0.636 52.045 53.050 -0.615 0.000 1.018 23 N CB 1.464 39.822 38.487 -0.215 0.000 1.600 23 N HN -0.154 nan 8.380 nan 0.000 0.621 24 P HA -0.167 nan 4.420 nan 0.000 0.223 24 P C 0.434 177.680 177.300 -0.091 0.000 1.140 24 P CA 1.261 64.065 63.100 -0.492 0.000 0.783 24 P CB 0.207 31.670 31.700 -0.396 0.000 0.759 25 K N -1.720 118.626 120.400 -0.089 0.000 2.228 25 K HA 0.056 4.376 4.320 -0.000 0.000 0.202 25 K C 1.705 178.390 176.600 0.143 0.000 1.051 25 K CA 0.942 57.240 56.287 0.018 0.000 0.960 25 K CB -0.186 32.322 32.500 0.014 0.000 0.743 25 K HN 0.114 nan 8.250 nan 0.000 0.458 26 M N 1.193 120.914 119.600 0.202 0.000 2.514 26 M HA -0.028 4.452 4.480 -0.000 0.000 0.258 26 M C 1.851 178.312 176.300 0.268 0.000 1.119 26 M CA 0.907 56.441 55.300 0.390 0.000 1.111 26 M CB -0.427 32.355 32.600 0.303 0.000 1.390 26 M HN 0.087 nan 8.290 nan 0.000 0.475 27 K N 1.641 122.187 120.400 0.244 0.000 2.097 27 K HA -0.215 4.105 4.320 -0.000 0.000 0.214 27 K C -1.175 175.401 176.600 -0.040 0.000 1.052 27 K CA 2.048 58.447 56.287 0.187 0.000 0.932 27 K CB -1.575 31.095 32.500 0.282 0.000 0.716 27 K HN 0.161 nan 8.250 nan 0.000 0.455 28 P HA -0.097 nan 4.420 nan 0.000 0.223 28 P C 0.405 177.398 177.300 -0.512 0.000 1.144 28 P CA 1.118 63.928 63.100 -0.484 0.000 0.783 28 P CB -0.078 31.165 31.700 -0.762 0.000 0.771 29 F N -2.094 117.883 119.950 0.045 0.000 2.664 29 F HA 0.271 4.798 4.527 -0.000 0.000 0.303 29 F C 0.977 176.813 175.800 0.060 0.000 1.092 29 F CA -0.481 57.542 58.000 0.037 0.000 1.305 29 F CB -0.380 38.635 39.000 0.023 0.000 1.054 29 F HN -0.217 nan 8.300 nan 0.000 0.565 30 I N 0.095 120.762 120.570 0.162 0.000 2.359 30 I HA 0.117 4.287 4.170 -0.000 0.000 0.294 30 I C 0.931 177.122 176.117 0.124 0.000 0.987 30 I CA -0.795 60.593 61.300 0.147 0.000 1.225 30 I CB 1.409 39.460 38.000 0.086 0.000 1.366 30 I HN 0.012 nan 8.210 nan 0.000 0.466 31 F N 5.747 125.717 119.950 0.033 0.000 1.999 31 F HA 0.278 4.805 4.527 -0.000 0.000 0.293 31 F C 1.018 176.809 175.800 -0.015 0.000 1.173 31 F CA 0.963 58.969 58.000 0.010 0.000 1.162 31 F CB -0.174 38.835 39.000 0.015 0.000 0.981 31 F HN 0.350 nan 8.300 nan 0.000 0.479 32 G N -0.136 108.403 108.800 -0.435 0.000 2.635 32 G HA2 0.557 4.516 3.960 -0.000 0.000 0.295 32 G HA3 0.557 4.516 3.960 -0.000 0.000 0.295 32 G C -1.542 173.255 174.900 -0.171 0.000 1.359 32 G CA -0.331 44.446 45.100 -0.537 0.000 1.232 32 G HN 0.557 nan 8.290 nan 0.000 0.597 33 A N 2.273 124.991 122.820 -0.171 0.000 2.466 33 A HA 0.800 5.120 4.320 -0.000 0.000 0.238 33 A C 0.750 178.240 177.584 -0.156 0.000 1.074 33 A CA 0.255 52.189 52.037 -0.171 0.000 0.774 33 A CB 0.334 19.137 19.000 -0.328 0.000 1.015 33 A HN 1.547 nan 8.150 nan 0.000 0.498 34 R N 1.536 121.949 120.500 -0.147 0.000 2.561 34 R HA 0.431 4.771 4.340 -0.000 0.000 0.266 34 R C -0.506 175.713 176.300 -0.136 0.000 1.091 34 R CA -0.230 55.796 56.100 -0.122 0.000 0.927 34 R CB 0.504 30.760 30.300 -0.074 0.000 1.240 34 R HN 0.903 nan 8.270 nan 0.000 0.449 35 N N 2.074 120.701 118.700 -0.121 0.000 2.696 35 N HA -0.219 4.521 4.740 -0.000 0.000 0.256 35 N C -0.950 174.482 175.510 -0.130 0.000 1.031 35 N CA 1.202 54.186 53.050 -0.110 0.000 0.730 35 N CB -0.346 38.082 38.487 -0.098 0.000 0.894 35 N HN 0.893 nan 8.380 nan 0.000 0.544 36 K N -2.566 117.739 120.400 -0.158 0.000 3.209 36 K HA -0.196 4.124 4.320 -0.000 0.000 0.289 36 K C -0.752 175.694 176.600 -0.256 0.000 1.191 36 K CA 1.076 57.251 56.287 -0.188 0.000 0.851 36 K CB -1.272 31.150 32.500 -0.131 0.000 1.242 36 K HN 0.312 nan 8.250 nan 0.000 0.480 37 V N 0.882 120.625 119.914 -0.286 0.000 2.852 37 V HA 0.305 4.425 4.120 -0.000 0.000 0.300 37 V C -0.771 175.159 176.094 -0.273 0.000 1.205 37 V CA -0.960 61.164 62.300 -0.293 0.000 0.940 37 V CB 1.185 32.936 31.823 -0.119 0.000 1.047 37 V HN 0.350 nan 8.190 nan 0.000 0.429 38 H N 6.359 125.367 119.070 -0.103 0.000 2.745 38 H HA 0.558 5.114 4.556 -0.000 0.000 0.373 38 H C -0.130 175.207 175.328 0.014 0.000 1.226 38 H CA -0.270 55.726 56.048 -0.087 0.000 1.435 38 H CB 0.411 30.110 29.762 -0.104 0.000 1.461 38 H HN 0.477 nan 8.280 nan 0.000 0.616 39 I N 2.011 122.696 120.570 0.191 0.000 2.447 39 I HA 0.171 4.341 4.170 -0.000 0.000 0.287 39 I C 0.073 176.341 176.117 0.251 0.000 1.023 39 I CA -0.687 60.743 61.300 0.217 0.000 1.083 39 I CB 1.053 39.210 38.000 0.262 0.000 1.245 39 I HN 0.530 nan 8.210 nan 0.000 0.434 40 I N 4.960 125.654 120.570 0.207 0.000 2.741 40 I HA -0.119 4.051 4.170 -0.000 0.000 0.288 40 I C 1.041 177.274 176.117 0.193 0.000 1.192 40 I CA 0.229 61.642 61.300 0.188 0.000 1.426 40 I CB -0.066 38.026 38.000 0.153 0.000 1.367 40 I HN 0.534 nan 8.210 nan 0.000 0.563 41 N N 7.012 125.844 118.700 0.220 0.000 2.744 41 N HA 0.079 4.818 4.740 -0.000 0.000 0.290 41 N C 1.018 176.593 175.510 0.108 0.000 1.206 41 N CA -0.025 53.156 53.050 0.218 0.000 1.119 41 N CB 0.117 38.739 38.487 0.226 0.000 1.449 41 N HN 0.563 nan 8.380 nan 0.000 0.514 42 L N 0.767 122.030 121.223 0.066 0.000 2.270 42 L HA -0.227 4.113 4.340 -0.000 0.000 0.217 42 L C 1.697 178.582 176.870 0.025 0.000 1.107 42 L CA 1.181 56.049 54.840 0.047 0.000 0.772 42 L CB -0.462 41.671 42.059 0.123 0.000 0.902 42 L HN 0.589 nan 8.230 nan 0.000 0.439 43 E N 0.533 120.757 120.200 0.041 0.000 2.160 43 E HA -0.250 4.100 4.350 -0.000 0.000 0.195 43 E C 1.770 178.398 176.600 0.046 0.000 0.991 43 E CA 1.170 57.601 56.400 0.050 0.000 0.810 43 E CB -0.056 29.686 29.700 0.071 0.000 0.742 43 E HN 0.206 nan 8.360 nan 0.000 0.466 44 K N 0.040 120.467 120.400 0.046 0.000 2.358 44 K HA 0.097 4.417 4.320 -0.000 0.000 0.200 44 K C 1.248 177.836 176.600 -0.020 0.000 1.030 44 K CA 0.349 56.665 56.287 0.049 0.000 1.097 44 K CB 0.464 33.026 32.500 0.102 0.000 0.862 44 K HN -0.076 nan 8.250 nan 0.000 0.534 45 T N -0.634 113.832 114.554 -0.146 0.000 3.009 45 T HA -0.072 4.278 4.350 -0.000 0.000 0.258 45 T C 1.717 175.959 174.700 -0.763 0.000 1.063 45 T CA 0.995 62.801 62.100 -0.491 0.000 1.139 45 T CB -0.041 68.449 68.868 -0.630 0.000 0.890 45 T HN 0.108 nan 8.240 nan 0.000 0.471 46 V N 2.741 122.474 119.914 -0.300 0.000 2.332 46 V HA -0.093 4.027 4.120 -0.000 0.000 0.248 46 V C -0.888 175.275 176.094 0.115 0.000 1.055 46 V CA 1.654 64.010 62.300 0.093 0.000 1.038 46 V CB -1.338 30.599 31.823 0.191 0.000 0.651 46 V HN 0.292 nan 8.190 nan 0.000 0.450 47 P HA -0.136 nan 4.420 nan 0.000 0.215 47 P C 2.243 179.617 177.300 0.124 0.000 1.157 47 P CA 2.303 65.460 63.100 0.095 0.000 0.863 47 P CB -0.250 31.495 31.700 0.075 0.000 0.787 48 M N -2.973 116.656 119.600 0.049 0.000 2.159 48 M HA -0.125 4.354 4.480 -0.000 0.000 0.263 48 M C 1.870 178.324 176.300 0.257 0.000 1.063 48 M CA 1.800 57.163 55.300 0.104 0.000 1.110 48 M CB -1.707 30.866 32.600 -0.044 0.000 1.374 48 M HN -0.132 nan 8.290 nan 0.000 0.411 49 F N 2.271 122.334 119.950 0.188 0.000 2.065 49 F HA -0.232 4.294 4.527 -0.000 0.000 0.298 49 F C 2.444 178.389 175.800 0.242 0.000 1.112 49 F CA 1.333 59.502 58.000 0.281 0.000 1.212 49 F CB -1.277 37.843 39.000 0.200 0.000 0.975 49 F HN 0.296 nan 8.300 nan 0.000 0.476 50 N N -0.450 118.465 118.700 0.357 0.000 2.240 50 N HA -0.113 4.627 4.740 -0.000 0.000 0.187 50 N C 1.866 177.467 175.510 0.151 0.000 1.042 50 N CA 0.681 53.846 53.050 0.190 0.000 0.861 50 N CB -0.841 37.735 38.487 0.149 0.000 1.026 50 N HN 0.175 nan 8.380 nan 0.000 0.441 51 E N 1.393 121.703 120.200 0.183 0.000 2.164 51 E HA -0.250 4.099 4.350 -0.000 0.000 0.206 51 E C 1.691 178.417 176.600 0.210 0.000 1.032 51 E CA 1.417 57.941 56.400 0.207 0.000 0.832 51 E CB -0.095 29.757 29.700 0.253 0.000 0.742 51 E HN 0.333 nan 8.360 nan 0.000 0.460 52 A N 0.690 123.646 122.820 0.226 0.000 1.828 52 A HA -0.188 4.132 4.320 -0.000 0.000 0.215 52 A C 2.210 179.682 177.584 -0.185 0.000 1.203 52 A CA 1.533 53.622 52.037 0.087 0.000 0.614 52 A CB -0.857 18.327 19.000 0.307 0.000 0.844 52 A HN 0.215 nan 8.150 nan 0.000 0.445 53 L N 0.067 121.201 121.223 -0.148 0.000 2.189 53 L HA -0.204 4.136 4.340 -0.000 0.000 0.214 53 L C 2.908 179.646 176.870 -0.220 0.000 1.097 53 L CA 1.775 56.448 54.840 -0.279 0.000 0.764 53 L CB -0.983 40.925 42.059 -0.253 0.000 0.900 53 L HN 0.437 nan 8.230 nan 0.000 0.436 54 A N -0.867 121.886 122.820 -0.111 0.000 1.978 54 A HA -0.168 4.151 4.320 -0.000 0.000 0.220 54 A C 2.176 179.709 177.584 -0.085 0.000 1.170 54 A CA 1.516 53.516 52.037 -0.062 0.000 0.636 54 A CB -0.288 18.721 19.000 0.016 0.000 0.810 54 A HN 0.417 nan 8.150 nan 0.000 0.448 55 E N -0.712 119.397 120.200 -0.152 0.000 2.385 55 E HA 0.035 4.385 4.350 -0.000 0.000 0.194 55 E C 1.669 178.141 176.600 -0.213 0.000 1.013 55 E CA 0.235 56.555 56.400 -0.134 0.000 0.866 55 E CB -0.237 29.363 29.700 -0.167 0.000 0.832 55 E HN 0.495 nan 8.360 nan 0.000 0.500 56 L N 2.593 123.587 121.223 -0.382 0.000 1.982 56 L HA -0.163 4.177 4.340 -0.000 0.000 0.206 56 L C 2.101 178.845 176.870 -0.210 0.000 1.078 56 L CA 1.721 56.315 54.840 -0.410 0.000 0.749 56 L CB -1.254 40.479 42.059 -0.544 0.000 0.894 56 L HN 0.180 nan 8.230 nan 0.000 0.436 57 N N -0.166 118.427 118.700 -0.180 0.000 2.258 57 N HA -0.273 4.467 4.740 -0.000 0.000 0.187 57 N C 1.720 177.188 175.510 -0.070 0.000 1.012 57 N CA 1.400 54.383 53.050 -0.111 0.000 0.870 57 N CB -0.420 38.007 38.487 -0.100 0.000 0.977 57 N HN 0.295 nan 8.380 nan 0.000 0.434 58 K N 1.112 121.473 120.400 -0.066 0.000 1.978 58 K HA -0.128 4.191 4.320 -0.000 0.000 0.214 58 K C 2.002 178.595 176.600 -0.012 0.000 1.049 58 K CA 1.864 58.135 56.287 -0.027 0.000 0.939 58 K CB -0.298 32.196 32.500 -0.011 0.000 0.721 58 K HN 0.446 nan 8.250 nan 0.000 0.441 59 I N -1.463 119.103 120.570 -0.008 0.000 3.059 59 I HA 0.111 4.281 4.170 -0.000 0.000 0.270 59 I C 1.981 178.105 176.117 0.012 0.000 1.238 59 I CA 0.917 62.227 61.300 0.016 0.000 1.478 59 I CB -0.577 37.450 38.000 0.046 0.000 1.097 59 I HN -0.030 nan 8.210 nan 0.000 0.455 60 A N 1.425 124.235 122.820 -0.016 0.000 2.066 60 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 60 A C 2.480 180.062 177.584 -0.005 0.000 1.157 60 A CA 1.434 53.467 52.037 -0.008 0.000 0.670 60 A CB -1.023 17.949 19.000 -0.047 0.000 0.804 60 A HN 0.603 nan 8.150 nan 0.000 0.453 61 S N 0.600 116.293 115.700 -0.012 0.000 2.387 61 S HA -0.201 4.269 4.470 -0.000 0.000 0.230 61 S C 0.987 175.587 174.600 0.001 0.000 1.035 61 S CA 1.289 59.483 58.200 -0.010 0.000 1.014 61 S CB -0.391 62.803 63.200 -0.010 0.000 0.836 61 S HN 0.573 nan 8.310 nan 0.000 0.466 62 R N 1.694 122.201 120.500 0.011 0.000 3.070 62 R HA 0.496 4.835 4.340 -0.000 0.000 0.252 62 R C -0.183 176.137 176.300 0.033 0.000 1.370 62 R CA -0.386 55.725 56.100 0.018 0.000 1.482 62 R CB -0.577 29.733 30.300 0.018 0.000 1.220 62 R HN 0.218 nan 8.270 nan 0.000 0.622 63 K N 0.708 121.128 120.400 0.033 0.000 3.003 63 K HA -0.190 4.130 4.320 -0.000 0.000 0.257 63 K C 0.274 176.937 176.600 0.104 0.000 0.958 63 K CA 0.958 57.279 56.287 0.058 0.000 0.707 63 K CB -1.320 31.219 32.500 0.065 0.000 1.279 63 K HN 0.940 nan 8.250 nan 0.000 0.479 64 G N 1.793 110.643 108.800 0.084 0.000 2.101 64 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.262 64 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.262 64 G C 0.027 175.060 174.900 0.222 0.000 1.041 64 G CA -0.060 45.107 45.100 0.112 0.000 1.002 64 G HN 0.234 nan 8.290 nan 0.000 0.403 65 K N 2.831 123.386 120.400 0.257 0.000 2.079 65 K HA 0.049 4.369 4.320 -0.000 0.000 0.255 65 K C 0.247 177.074 176.600 0.378 0.000 1.114 65 K CA -0.078 56.459 56.287 0.417 0.000 1.056 65 K CB 0.249 32.764 32.500 0.025 0.000 1.176 65 K HN 0.315 nan 8.250 nan 0.000 0.353 66 I N 4.362 125.255 120.570 0.538 0.000 2.287 66 I HA 0.118 4.288 4.170 -0.000 0.000 0.290 66 I C 0.153 176.707 176.117 0.728 0.000 1.069 66 I CA -0.493 61.092 61.300 0.474 0.000 1.237 66 I CB 0.221 38.446 38.000 0.374 0.000 1.418 66 I HN 0.413 nan 8.210 nan 0.000 0.481 67 L N 6.674 128.231 121.223 0.557 0.000 2.312 67 L HA 0.305 4.645 4.340 -0.000 0.000 0.287 67 L C -0.406 176.854 176.870 0.650 0.000 1.091 67 L CA -0.463 54.738 54.840 0.602 0.000 0.846 67 L CB 0.179 42.461 42.059 0.373 0.000 1.219 67 L HN 0.249 nan 8.230 nan 0.000 0.439 68 F N 3.754 123.965 119.950 0.435 0.000 2.484 68 F HA 0.224 4.751 4.527 -0.000 0.000 0.360 68 F C 0.419 176.469 175.800 0.418 0.000 1.101 68 F CA -0.397 57.881 58.000 0.464 0.000 1.251 68 F CB 0.911 40.170 39.000 0.433 0.000 1.132 68 F HN 0.001 nan 8.300 nan 0.000 0.570 69 V N 1.952 122.136 119.914 0.450 0.000 2.443 69 V HA 0.827 4.947 4.120 -0.000 0.000 0.293 69 V C 0.031 176.276 176.094 0.253 0.000 1.021 69 V CA -0.779 61.719 62.300 0.330 0.000 0.848 69 V CB 1.448 33.353 31.823 0.138 0.000 0.998 69 V HN 0.931 nan 8.190 nan 0.000 0.424 70 G N 1.962 110.941 108.800 0.298 0.000 2.152 70 G HA2 0.457 4.417 3.960 -0.000 0.000 0.290 70 G HA3 0.457 4.417 3.960 -0.000 0.000 0.290 70 G C -0.080 174.966 174.900 0.244 0.000 1.307 70 G CA 0.131 45.372 45.100 0.234 0.000 1.289 70 G HN 0.546 nan 8.290 nan 0.000 0.612 71 T N 0.678 115.379 114.554 0.245 0.000 3.038 71 T HA 0.071 4.421 4.350 -0.000 0.000 0.244 71 T C 1.212 176.004 174.700 0.152 0.000 1.016 71 T CA 0.157 62.394 62.100 0.228 0.000 1.098 71 T CB -0.056 68.984 68.868 0.287 0.000 0.954 71 T HN 0.702 nan 8.240 nan 0.000 0.469 72 K N 3.556 124.034 120.400 0.130 0.000 2.365 72 K HA 0.005 4.325 4.320 -0.000 0.000 0.268 72 K C 1.024 177.613 176.600 -0.018 0.000 1.173 72 K CA -0.073 56.174 56.287 -0.067 0.000 1.204 72 K CB 0.568 32.986 32.500 -0.136 0.000 0.832 72 K HN -0.094 nan 8.250 nan 0.000 0.481 73 R N 3.946 124.430 120.500 -0.027 0.000 2.310 73 R HA -0.415 3.925 4.340 -0.000 0.000 0.200 73 R C 1.828 178.131 176.300 0.005 0.000 1.076 73 R CA 3.095 59.188 56.100 -0.011 0.000 0.499 73 R CB -1.434 28.857 30.300 -0.014 0.000 0.797 73 R HN 0.960 nan 8.270 nan 0.000 0.279 74 A N -0.674 122.148 122.820 0.003 0.000 1.863 74 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 74 A C 2.469 180.067 177.584 0.023 0.000 1.233 74 A CA 3.644 55.687 52.037 0.010 0.000 0.655 74 A CB -1.663 17.340 19.000 0.006 0.000 0.839 74 A HN 0.886 nan 8.150 nan 0.000 0.454 75 A N -1.136 121.706 122.820 0.037 0.000 1.917 75 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 75 A C 2.424 180.047 177.584 0.065 0.000 1.182 75 A CA 2.727 54.801 52.037 0.063 0.000 0.633 75 A CB -1.346 17.710 19.000 0.094 0.000 0.819 75 A HN 0.910 nan 8.150 nan 0.000 0.448 76 S N -0.487 115.255 115.700 0.071 0.000 2.452 76 S HA -0.349 4.121 4.470 -0.000 0.000 0.253 76 S C 1.976 176.608 174.600 0.053 0.000 1.061 76 S CA 2.232 60.483 58.200 0.085 0.000 1.273 76 S CB -0.607 62.622 63.200 0.049 0.000 1.191 76 S HN 0.688 nan 8.310 nan 0.000 0.430 77 E N 0.152 120.375 120.200 0.037 0.000 2.331 77 E HA -0.128 4.222 4.350 -0.000 0.000 0.199 77 E C 1.858 178.436 176.600 -0.035 0.000 1.008 77 E CA 0.905 57.313 56.400 0.014 0.000 0.843 77 E CB -0.309 29.402 29.700 0.019 0.000 0.761 77 E HN 0.610 nan 8.360 nan 0.000 0.507 78 A N -0.036 122.766 122.820 -0.030 0.000 1.871 78 A HA -0.018 4.301 4.320 -0.000 0.000 0.211 78 A C 2.311 179.833 177.584 -0.102 0.000 1.207 78 A CA 0.653 52.662 52.037 -0.046 0.000 0.620 78 A CB -0.458 18.541 19.000 -0.002 0.000 0.860 78 A HN 0.160 nan 8.150 nan 0.000 0.450 79 V N 2.211 122.080 119.914 -0.076 0.000 2.278 79 V HA -0.421 3.699 4.120 -0.000 0.000 0.251 79 V C 2.553 178.308 176.094 -0.565 0.000 1.062 79 V CA 2.727 64.952 62.300 -0.124 0.000 1.038 79 V CB -1.245 30.611 31.823 0.055 0.000 0.646 79 V HN 0.835 nan 8.190 nan 0.000 0.447 80 K N 0.720 120.602 120.400 -0.863 0.000 2.015 80 K HA -0.288 4.032 4.320 -0.000 0.000 0.220 80 K C 1.725 177.876 176.600 -0.747 0.000 1.055 80 K CA 2.326 57.745 56.287 -1.447 0.000 0.951 80 K CB -0.975 31.145 32.500 -0.633 0.000 0.725 80 K HN 0.480 nan 8.250 nan 0.000 0.449 81 D N 1.526 121.695 120.400 -0.386 0.000 2.120 81 D HA -0.242 4.397 4.640 -0.000 0.000 0.191 81 D C 2.221 178.370 176.300 -0.252 0.000 0.994 81 D CA 1.942 55.800 54.000 -0.235 0.000 0.838 81 D CB -0.574 40.135 40.800 -0.151 0.000 0.976 81 D HN 0.434 nan 8.370 nan 0.000 0.447 82 A N 1.687 124.364 122.820 -0.239 0.000 1.849 82 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 82 A C 2.416 179.754 177.584 -0.409 0.000 1.202 82 A CA 3.131 55.030 52.037 -0.231 0.000 0.629 82 A CB -1.159 17.770 19.000 -0.119 0.000 0.834 82 A HN 0.305 nan 8.150 nan 0.000 0.447 83 A N -1.409 121.011 122.820 -0.667 0.000 2.139 83 A HA -0.013 4.307 4.320 -0.000 0.000 0.221 83 A C 2.106 179.396 177.584 -0.490 0.000 1.159 83 A CA 1.636 53.014 52.037 -1.098 0.000 0.662 83 A CB -0.440 17.980 19.000 -0.967 0.000 0.796 83 A HN 0.607 nan 8.150 nan 0.000 0.463 84 L N -1.500 119.543 121.223 -0.300 0.000 2.470 84 L HA 0.122 4.462 4.340 -0.000 0.000 0.219 84 L C 1.237 178.009 176.870 -0.164 0.000 1.071 84 L CA 0.426 55.183 54.840 -0.138 0.000 0.850 84 L CB 0.247 42.293 42.059 -0.022 0.000 1.040 84 L HN 0.190 nan 8.230 nan 0.000 0.475 85 S N -0.064 115.524 115.700 -0.187 0.000 3.048 85 S HA 0.076 4.546 4.470 -0.000 0.000 0.254 85 S C -0.159 174.352 174.600 -0.148 0.000 1.084 85 S CA 0.188 58.301 58.200 -0.145 0.000 1.195 85 S CB -1.143 61.977 63.200 -0.133 0.000 0.870 85 S HN 0.552 nan 8.310 nan 0.000 0.483 86 C N -0.094 119.104 119.300 -0.170 0.000 2.969 86 C HA 0.170 4.629 4.460 -0.000 0.000 0.338 86 C C -1.213 173.656 174.990 -0.202 0.000 1.217 86 C CA -1.116 57.807 59.018 -0.158 0.000 1.146 86 C CB 0.156 27.811 27.740 -0.141 0.000 1.366 86 C HN 0.363 nan 8.230 nan 0.000 0.488 87 D N 2.589 122.886 120.400 -0.172 0.000 2.669 87 D HA 0.349 4.989 4.640 -0.000 0.000 0.229 87 D C 0.360 176.483 176.300 -0.295 0.000 1.092 87 D CA 1.240 55.105 54.000 -0.225 0.000 1.175 87 D CB 0.101 40.831 40.800 -0.118 0.000 1.133 87 D HN 0.561 nan 8.370 nan 0.000 0.471 88 Q N 0.345 119.870 119.800 -0.458 0.000 2.892 88 Q HA 0.707 5.047 4.340 -0.000 0.000 0.307 88 Q C -0.985 174.559 176.000 -0.760 0.000 1.039 88 Q CA -0.865 54.714 55.803 -0.373 0.000 0.792 88 Q CB 1.339 29.939 28.738 -0.229 0.000 1.504 88 Q HN 0.141 nan 8.270 nan 0.000 0.487 89 F N -0.135 119.897 119.950 0.136 0.000 2.664 89 F HA 0.786 5.312 4.527 -0.000 0.000 0.317 89 F C -0.845 175.143 175.800 0.313 0.000 1.108 89 F CA -0.956 57.129 58.000 0.142 0.000 0.957 89 F CB 1.571 40.645 39.000 0.123 0.000 1.365 89 F HN 0.579 nan 8.300 nan 0.000 0.475 90 F N -1.589 118.556 119.950 0.324 0.000 2.741 90 F HA 0.874 5.401 4.527 -0.000 0.000 0.313 90 F C -2.143 173.829 175.800 0.287 0.000 1.153 90 F CA -1.529 56.663 58.000 0.320 0.000 0.931 90 F CB 1.500 40.609 39.000 0.181 0.000 1.335 90 F HN 0.241 nan 8.300 nan 0.000 0.460 91 V N 2.437 122.671 119.914 0.534 0.000 2.555 91 V HA 0.236 4.356 4.120 -0.000 0.000 0.283 91 V C -0.918 175.486 176.094 0.518 0.000 1.020 91 V CA -0.666 61.870 62.300 0.394 0.000 0.883 91 V CB 1.182 33.228 31.823 0.372 0.000 1.030 91 V HN 0.887 nan 8.190 nan 0.000 0.448 92 N N 1.099 120.142 118.700 0.572 0.000 2.205 92 N HA 0.137 4.877 4.740 -0.000 0.000 0.201 92 N C -0.010 175.727 175.510 0.378 0.000 1.128 92 N CA -0.089 53.245 53.050 0.474 0.000 0.867 92 N CB 0.145 38.911 38.487 0.465 0.000 0.996 92 N HN 0.681 nan 8.380 nan 0.000 0.503 93 H N 1.685 120.883 119.070 0.213 0.000 2.646 93 H HA 0.371 4.927 4.556 -0.000 0.000 0.328 93 H C -0.285 175.128 175.328 0.141 0.000 0.998 93 H CA -0.943 55.198 56.048 0.155 0.000 1.225 93 H CB 1.187 31.015 29.762 0.111 0.000 1.457 93 H HN 0.079 nan 8.280 nan 0.000 0.505 94 R N 1.643 122.263 120.500 0.200 0.000 2.588 94 R HA -0.246 4.094 4.340 -0.000 0.000 0.215 94 R C -0.869 175.544 176.300 0.189 0.000 0.901 94 R CA 0.149 56.352 56.100 0.172 0.000 0.881 94 R CB -1.441 28.932 30.300 0.121 0.000 2.286 94 R HN 0.760 nan 8.270 nan 0.000 0.480 95 W N 5.582 126.911 121.300 0.048 0.000 2.858 95 W HA 0.055 4.715 4.660 -0.000 0.000 0.382 95 W C 0.533 177.057 176.519 0.008 0.000 1.324 95 W CA -0.087 57.279 57.345 0.035 0.000 1.444 95 W CB 0.203 29.671 29.460 0.012 0.000 1.577 95 W HN 0.497 nan 8.180 nan 0.000 0.532 96 L N 4.871 125.928 121.223 -0.277 0.000 2.581 96 L HA -0.075 4.265 4.340 -0.000 0.000 0.299 96 L C 1.338 178.025 176.870 -0.305 0.000 1.261 96 L CA 1.099 55.779 54.840 -0.267 0.000 0.866 96 L CB -0.542 41.322 42.059 -0.325 0.000 1.113 96 L HN 0.614 nan 8.230 nan 0.000 0.514 97 G N 1.305 110.045 108.800 -0.100 0.000 2.519 97 G HA2 0.430 4.390 3.960 -0.000 0.000 0.306 97 G HA3 0.430 4.390 3.960 -0.000 0.000 0.306 97 G C 0.838 175.704 174.900 -0.057 0.000 0.965 97 G CA 0.398 45.500 45.100 0.004 0.000 1.291 97 G HN 1.152 nan 8.290 nan 0.000 0.450 98 G N 2.860 111.619 108.800 -0.068 0.000 2.184 98 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.206 98 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.206 98 G C 1.422 176.244 174.900 -0.130 0.000 0.995 98 G CA 0.500 45.578 45.100 -0.038 0.000 0.651 98 G HN 0.940 nan 8.290 nan 0.000 0.511 99 M N -0.917 118.464 119.600 -0.365 0.000 2.331 99 M HA 0.110 4.589 4.480 -0.000 0.000 0.260 99 M C 2.126 178.390 176.300 -0.060 0.000 1.072 99 M CA 1.685 56.796 55.300 -0.316 0.000 1.065 99 M CB -0.461 31.817 32.600 -0.537 0.000 1.392 99 M HN 0.210 nan 8.290 nan 0.000 0.427 100 L N -0.174 121.053 121.223 0.007 0.000 2.265 100 L HA 0.079 4.419 4.340 -0.000 0.000 0.195 100 L C 2.825 179.810 176.870 0.192 0.000 1.083 100 L CA 1.811 56.769 54.840 0.197 0.000 0.798 100 L CB -1.162 41.100 42.059 0.338 0.000 0.989 100 L HN 0.339 nan 8.230 nan 0.000 0.472 101 T N -0.687 113.970 114.554 0.171 0.000 2.737 101 T HA -0.164 4.185 4.350 -0.000 0.000 0.265 101 T C 1.299 176.071 174.700 0.120 0.000 1.038 101 T CA 1.310 63.489 62.100 0.131 0.000 1.144 101 T CB -0.240 68.698 68.868 0.116 0.000 0.866 101 T HN 0.145 nan 8.240 nan 0.000 0.434 102 N N 0.229 118.982 118.700 0.089 0.000 2.802 102 N HA 0.092 4.832 4.740 -0.000 0.000 0.288 102 N C 0.453 175.998 175.510 0.058 0.000 1.268 102 N CA -0.372 52.712 53.050 0.057 0.000 1.035 102 N CB -0.820 37.670 38.487 0.004 0.000 1.353 102 N HN 0.589 nan 8.380 nan 0.000 0.522 103 W N 1.825 123.097 121.300 -0.047 0.000 2.335 103 W HA -0.234 4.426 4.660 -0.000 0.000 0.311 103 W C 1.990 178.477 176.519 -0.053 0.000 1.213 103 W CA 2.298 59.606 57.345 -0.061 0.000 1.274 103 W CB 0.071 29.500 29.460 -0.052 0.000 1.148 103 W HN 0.302 nan 8.180 nan 0.000 0.498 104 K N -1.463 119.081 120.400 0.240 0.000 2.107 104 K HA -0.240 4.080 4.320 -0.000 0.000 0.211 104 K C 1.702 178.216 176.600 -0.143 0.000 1.049 104 K CA 2.332 58.673 56.287 0.090 0.000 0.927 104 K CB -1.200 31.379 32.500 0.131 0.000 0.714 104 K HN 0.101 nan 8.250 nan 0.000 0.452 105 T N 0.658 115.136 114.554 -0.128 0.000 2.939 105 T HA 0.032 4.382 4.350 -0.000 0.000 0.254 105 T C 2.022 176.583 174.700 -0.232 0.000 1.041 105 T CA 0.857 62.868 62.100 -0.148 0.000 1.142 105 T CB 0.015 68.831 68.868 -0.088 0.000 0.874 105 T HN 0.052 nan 8.240 nan 0.000 0.452 106 V N 3.059 122.806 119.914 -0.278 0.000 2.427 106 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 106 V C 2.570 178.387 176.094 -0.462 0.000 1.051 106 V CA 1.887 63.993 62.300 -0.323 0.000 1.048 106 V CB -0.749 30.893 31.823 -0.301 0.000 0.666 106 V HN 0.533 nan 8.190 nan 0.000 0.456 107 R N 0.488 120.520 120.500 -0.781 0.000 2.127 107 R HA -0.190 4.150 4.340 -0.000 0.000 0.238 107 R C 2.050 178.050 176.300 -0.501 0.000 1.134 107 R CA 1.367 56.908 56.100 -0.931 0.000 0.975 107 R CB -0.666 28.526 30.300 -1.847 0.000 0.865 107 R HN 0.357 nan 8.270 nan 0.000 0.447 108 Q N 1.180 120.751 119.800 -0.383 0.000 2.112 108 Q HA -0.116 4.223 4.340 -0.000 0.000 0.206 108 Q C 2.279 178.168 176.000 -0.185 0.000 0.987 108 Q CA 2.152 57.816 55.803 -0.231 0.000 0.858 108 Q CB -0.401 28.233 28.738 -0.174 0.000 0.905 108 Q HN 0.473 nan 8.270 nan 0.000 0.420 109 S N 0.991 116.575 115.700 -0.194 0.000 2.353 109 S HA -0.123 4.347 4.470 -0.000 0.000 0.222 109 S C 2.106 176.622 174.600 -0.140 0.000 1.035 109 S CA 1.098 59.209 58.200 -0.149 0.000 1.025 109 S CB -0.374 62.734 63.200 -0.152 0.000 0.902 109 S HN 0.319 nan 8.310 nan 0.000 0.440 110 I N 1.913 122.378 120.570 -0.175 0.000 2.113 110 I HA -0.329 3.841 4.170 -0.000 0.000 0.242 110 I C 2.597 178.652 176.117 -0.103 0.000 1.064 110 I CA 1.685 62.901 61.300 -0.139 0.000 1.320 110 I CB -0.452 37.452 38.000 -0.160 0.000 1.028 110 I HN 0.333 nan 8.210 nan 0.000 0.406 111 K N 1.295 121.626 120.400 -0.115 0.000 2.044 111 K HA -0.309 4.011 4.320 -0.000 0.000 0.210 111 K C 2.328 178.890 176.600 -0.063 0.000 1.049 111 K CA 2.107 58.346 56.287 -0.079 0.000 0.927 111 K CB -0.187 32.263 32.500 -0.084 0.000 0.713 111 K HN 0.031 nan 8.250 nan 0.000 0.443 112 R N 1.439 121.896 120.500 -0.071 0.000 2.096 112 R HA -0.167 4.173 4.340 -0.000 0.000 0.240 112 R C 2.409 178.681 176.300 -0.046 0.000 1.139 112 R CA 1.974 58.041 56.100 -0.055 0.000 0.952 112 R CB -0.923 29.342 30.300 -0.059 0.000 0.854 112 R HN 0.490 nan 8.270 nan 0.000 0.436 113 L N 0.191 121.382 121.223 -0.054 0.000 2.042 113 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 113 L C 1.706 178.554 176.870 -0.036 0.000 1.076 113 L CA 1.692 56.505 54.840 -0.045 0.000 0.749 113 L CB -0.383 41.643 42.059 -0.055 0.000 0.893 113 L HN 0.112 nan 8.230 nan 0.000 0.432 114 K N 1.104 121.481 120.400 -0.038 0.000 1.969 114 K HA -0.240 4.080 4.320 -0.000 0.000 0.223 114 K C 1.805 178.389 176.600 -0.027 0.000 1.048 114 K CA 2.141 58.410 56.287 -0.029 0.000 0.983 114 K CB -1.232 31.252 32.500 -0.027 0.000 0.738 114 K HN 0.663 nan 8.250 nan 0.000 0.446 115 D N 0.957 121.341 120.400 -0.027 0.000 2.239 115 D HA -0.203 4.437 4.640 -0.000 0.000 0.202 115 D C 1.998 178.285 176.300 -0.021 0.000 0.993 115 D CA 1.216 55.201 54.000 -0.024 0.000 0.874 115 D CB -0.533 40.253 40.800 -0.023 0.000 0.922 115 D HN 0.186 nan 8.370 nan 0.000 0.464 116 L N -0.223 120.988 121.223 -0.019 0.000 2.072 116 L HA -0.065 4.275 4.340 -0.000 0.000 0.205 116 L C 2.650 179.515 176.870 -0.008 0.000 1.079 116 L CA 1.241 56.075 54.840 -0.009 0.000 0.752 116 L CB -0.351 41.702 42.059 -0.010 0.000 0.906 116 L HN 0.043 nan 8.230 nan 0.000 0.436 117 E N -0.538 119.651 120.200 -0.017 0.000 2.160 117 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 117 E C 2.073 178.647 176.600 -0.044 0.000 0.991 117 E CA 1.821 58.209 56.400 -0.021 0.000 0.810 117 E CB -0.015 29.671 29.700 -0.024 0.000 0.742 117 E HN 0.583 nan 8.360 nan 0.000 0.466 118 T N -0.606 113.920 114.554 -0.048 0.000 2.867 118 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 118 T C 1.767 176.404 174.700 -0.105 0.000 1.057 118 T CA 0.744 62.800 62.100 -0.073 0.000 1.136 118 T CB 0.008 68.844 68.868 -0.054 0.000 0.874 118 T HN -0.010 nan 8.240 nan 0.000 0.466 119 Q N 2.156 121.921 119.800 -0.058 0.000 1.993 119 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 119 Q C 2.901 178.845 176.000 -0.093 0.000 0.984 119 Q CA 2.148 57.932 55.803 -0.031 0.000 0.837 119 Q CB -1.264 27.501 28.738 0.045 0.000 0.902 119 Q HN 0.800 nan 8.270 nan 0.000 0.423 120 S N 0.843 116.545 115.700 0.003 0.000 2.447 120 S HA -0.190 4.280 4.470 -0.000 0.000 0.233 120 S C 1.914 176.332 174.600 -0.303 0.000 1.006 120 S CA 1.194 59.447 58.200 0.088 0.000 0.957 120 S CB -0.179 63.120 63.200 0.165 0.000 0.773 120 S HN 0.373 nan 8.310 nan 0.000 0.507 121 Q N 1.625 121.264 119.800 -0.269 0.000 1.927 121 Q HA -0.153 4.187 4.340 -0.000 0.000 0.210 121 Q C 0.210 175.943 176.000 -0.446 0.000 1.001 121 Q CA 1.836 57.482 55.803 -0.262 0.000 0.862 121 Q CB -0.354 28.285 28.738 -0.165 0.000 0.934 121 Q HN 0.538 nan 8.270 nan 0.000 0.420 122 D N -2.174 117.924 120.400 -0.502 0.000 2.589 122 D HA 0.269 4.908 4.640 -0.000 0.000 0.268 122 D C 0.585 176.404 176.300 -0.802 0.000 1.182 122 D CA 0.237 53.938 54.000 -0.500 0.000 1.087 122 D CB 0.139 40.795 40.800 -0.240 0.000 1.186 122 D HN 0.361 nan 8.370 nan 0.000 0.620 123 G N -0.661 107.945 108.800 -0.323 0.000 3.028 123 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.205 123 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.205 123 G C 0.813 175.749 174.900 0.059 0.000 1.182 123 G CA 0.789 45.881 45.100 -0.015 0.000 0.860 123 G HN 0.391 nan 8.290 nan 0.000 0.507 124 T N -1.660 112.824 114.554 -0.117 0.000 3.188 124 T HA 0.197 4.547 4.350 -0.000 0.000 0.250 124 T C 1.525 176.310 174.700 0.141 0.000 1.077 124 T CA -0.189 61.913 62.100 0.003 0.000 0.967 124 T CB -0.558 68.274 68.868 -0.061 0.000 1.006 124 T HN 0.596 nan 8.240 nan 0.000 0.552 125 F N -0.492 119.455 119.950 -0.006 0.000 2.727 125 F HA 0.421 4.948 4.527 -0.000 0.000 0.302 125 F C 0.529 176.326 175.800 -0.005 0.000 1.107 125 F CA -1.019 56.977 58.000 -0.006 0.000 1.277 125 F CB 0.216 39.212 39.000 -0.006 0.000 1.079 125 F HN 0.038 nan 8.300 nan 0.000 0.594 126 D N 4.434 125.075 120.400 0.402 0.000 2.422 126 D HA 0.161 4.801 4.640 -0.000 0.000 0.227 126 D C -0.761 175.577 176.300 0.064 0.000 1.190 126 D CA 0.294 54.324 54.000 0.051 0.000 0.905 126 D CB 0.398 41.233 40.800 0.057 0.000 1.034 126 D HN 0.429 nan 8.370 nan 0.000 0.507 127 K N 2.660 123.075 120.400 0.025 0.000 2.660 127 K HA 0.235 4.554 4.320 -0.000 0.000 0.285 127 K C -0.589 176.014 176.600 0.006 0.000 0.997 127 K CA -0.934 55.367 56.287 0.023 0.000 0.861 127 K CB 1.139 33.663 32.500 0.041 0.000 1.469 127 K HN 0.212 nan 8.250 nan 0.000 0.395 128 L N 0.733 121.958 121.223 0.003 0.000 0.587 128 L HA -0.175 4.165 4.340 -0.000 0.000 0.356 128 L C 0.172 177.035 176.870 -0.010 0.000 0.984 128 L CA 1.711 56.550 54.840 -0.002 0.000 1.223 128 L CB -1.205 40.855 42.059 0.001 0.000 0.012 128 L HN 1.186 nan 8.230 nan 0.000 0.092 129 T N 0.987 115.535 114.554 -0.010 0.000 2.856 129 T HA 0.059 4.408 4.350 -0.000 0.000 0.329 129 T C 1.391 176.079 174.700 -0.020 0.000 1.094 129 T CA 0.127 62.218 62.100 -0.014 0.000 1.112 129 T CB 0.540 69.401 68.868 -0.011 0.000 1.009 129 T HN 0.553 nan 8.240 nan 0.000 0.550 130 K N 1.021 121.407 120.400 -0.025 0.000 2.113 130 K HA -0.129 4.190 4.320 -0.000 0.000 0.208 130 K C 2.143 178.729 176.600 -0.024 0.000 1.047 130 K CA 1.473 57.742 56.287 -0.031 0.000 0.928 130 K CB -0.524 31.958 32.500 -0.030 0.000 0.716 130 K HN 0.746 nan 8.250 nan 0.000 0.446 131 K N 0.994 121.384 120.400 -0.017 0.000 2.020 131 K HA -0.239 4.081 4.320 -0.000 0.000 0.212 131 K C 2.074 178.668 176.600 -0.010 0.000 1.050 131 K CA 1.885 58.165 56.287 -0.012 0.000 0.929 131 K CB -0.041 32.454 32.500 -0.009 0.000 0.714 131 K HN 0.020 nan 8.250 nan 0.000 0.443 132 E N 0.493 120.688 120.200 -0.009 0.000 2.031 132 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 132 E C 1.673 178.270 176.600 -0.005 0.000 0.994 132 E CA 1.795 58.192 56.400 -0.005 0.000 0.800 132 E CB -0.392 29.306 29.700 -0.003 0.000 0.752 132 E HN 0.357 nan 8.360 nan 0.000 0.447 133 A N 0.924 123.737 122.820 -0.012 0.000 1.892 133 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 133 A C 2.404 179.981 177.584 -0.012 0.000 1.188 133 A CA 1.875 53.903 52.037 -0.015 0.000 0.631 133 A CB -0.986 17.986 19.000 -0.046 0.000 0.822 133 A HN 0.382 nan 8.150 nan 0.000 0.447 134 L N -1.242 119.971 121.223 -0.017 0.000 2.083 134 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 134 L C 2.895 179.763 176.870 -0.004 0.000 1.083 134 L CA 1.239 56.072 54.840 -0.012 0.000 0.752 134 L CB -0.636 41.415 42.059 -0.013 0.000 0.899 134 L HN 0.439 nan 8.230 nan 0.000 0.433 135 M N -0.336 119.262 119.600 -0.003 0.000 2.086 135 M HA -0.180 4.299 4.480 -0.000 0.000 0.261 135 M C 2.428 178.729 176.300 0.002 0.000 1.067 135 M CA 1.816 57.116 55.300 -0.001 0.000 1.116 135 M CB -0.647 31.952 32.600 -0.002 0.000 1.348 135 M HN 0.306 nan 8.290 nan 0.000 0.407 136 R N -0.505 119.999 120.500 0.005 0.000 2.100 136 R HA -0.017 4.323 4.340 -0.000 0.000 0.220 136 R C 2.211 178.520 176.300 0.015 0.000 1.091 136 R CA 1.787 57.893 56.100 0.010 0.000 0.986 136 R CB -1.050 29.260 30.300 0.017 0.000 0.888 136 R HN 0.479 nan 8.270 nan 0.000 0.444 137 T N 0.399 114.964 114.554 0.018 0.000 2.699 137 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 137 T C 2.045 176.754 174.700 0.016 0.000 1.036 137 T CA 1.525 63.640 62.100 0.024 0.000 1.147 137 T CB -0.274 68.603 68.868 0.015 0.000 0.862 137 T HN 0.216 nan 8.240 nan 0.000 0.446 138 R N 1.374 121.879 120.500 0.009 0.000 2.081 138 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 138 R C 2.547 178.850 176.300 0.005 0.000 1.131 138 R CA 1.727 57.832 56.100 0.008 0.000 0.960 138 R CB -0.450 29.854 30.300 0.007 0.000 0.856 138 R HN 0.659 nan 8.270 nan 0.000 0.436 139 E N 0.011 120.212 120.200 0.002 0.000 2.086 139 E HA -0.257 4.093 4.350 -0.000 0.000 0.200 139 E C 1.785 178.379 176.600 -0.010 0.000 1.012 139 E CA 1.832 58.229 56.400 -0.005 0.000 0.812 139 E CB -0.115 29.581 29.700 -0.007 0.000 0.743 139 E HN 0.295 nan 8.360 nan 0.000 0.453 140 L N 1.198 122.419 121.223 -0.005 0.000 2.012 140 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 140 L C 2.221 179.081 176.870 -0.016 0.000 1.073 140 L CA 1.950 56.784 54.840 -0.010 0.000 0.748 140 L CB -0.533 41.528 42.059 0.004 0.000 0.891 140 L HN 0.191 nan 8.230 nan 0.000 0.431 141 E N -0.623 119.573 120.200 -0.007 0.000 2.026 141 E HA -0.303 4.047 4.350 -0.000 0.000 0.206 141 E C 2.200 178.785 176.600 -0.026 0.000 1.028 141 E CA 1.428 57.822 56.400 -0.009 0.000 0.845 141 E CB -0.298 29.406 29.700 0.006 0.000 0.772 141 E HN 0.214 nan 8.360 nan 0.000 0.462 142 K N 1.109 121.500 120.400 -0.014 0.000 2.009 142 K HA -0.142 4.178 4.320 -0.000 0.000 0.210 142 K C 2.310 178.885 176.600 -0.042 0.000 1.049 142 K CA 1.207 57.485 56.287 -0.014 0.000 0.929 142 K CB -0.669 31.832 32.500 0.002 0.000 0.714 142 K HN 0.139 nan 8.250 nan 0.000 0.440 143 L N 0.654 121.851 121.223 -0.042 0.000 2.013 143 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 143 L C 2.340 179.163 176.870 -0.078 0.000 1.073 143 L CA 1.620 56.425 54.840 -0.059 0.000 0.753 143 L CB -0.415 41.613 42.059 -0.053 0.000 0.890 143 L HN 0.202 nan 8.230 nan 0.000 0.432 144 E N 0.046 120.200 120.200 -0.077 0.000 2.204 144 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 144 E C 1.848 178.361 176.600 -0.145 0.000 0.990 144 E CA 1.216 57.561 56.400 -0.091 0.000 0.821 144 E CB -0.095 29.566 29.700 -0.066 0.000 0.750 144 E HN 0.564 nan 8.360 nan 0.000 0.477 145 N N -0.752 117.830 118.700 -0.196 0.000 2.171 145 N HA -0.110 4.630 4.740 -0.000 0.000 0.184 145 N C 1.609 177.006 175.510 -0.189 0.000 1.021 145 N CA 1.241 54.048 53.050 -0.405 0.000 0.854 145 N CB 0.030 38.234 38.487 -0.472 0.000 0.994 145 N HN 0.092 nan 8.380 nan 0.000 0.426 146 S N -0.305 115.342 115.700 -0.088 0.000 2.517 146 S HA 0.215 4.685 4.470 -0.000 0.000 0.214 146 S C 1.479 176.018 174.600 -0.103 0.000 0.991 146 S CA 0.005 58.176 58.200 -0.048 0.000 0.906 146 S CB 0.133 63.311 63.200 -0.037 0.000 0.789 146 S HN 0.185 nan 8.310 nan 0.000 0.513 147 L N 0.002 121.156 121.223 -0.115 0.000 2.664 147 L HA 0.433 4.773 4.340 -0.000 0.000 0.198 147 L C 2.699 179.493 176.870 -0.128 0.000 1.057 147 L CA 0.377 55.143 54.840 -0.124 0.000 0.871 147 L CB -1.259 40.731 42.059 -0.115 0.000 1.364 147 L HN 0.348 nan 8.230 nan 0.000 0.483 148 G N 1.168 109.895 108.800 -0.122 0.000 2.679 148 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.222 148 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.222 148 G C 1.499 176.276 174.900 -0.206 0.000 1.164 148 G CA 1.349 46.375 45.100 -0.124 0.000 0.769 148 G HN 0.491 nan 8.290 nan 0.000 0.610 149 G N -0.145 108.433 108.800 -0.370 0.000 2.527 149 G HA2 0.004 3.964 3.960 -0.000 0.000 0.219 149 G HA3 0.004 3.964 3.960 -0.000 0.000 0.219 149 G C 1.451 176.096 174.900 -0.426 0.000 1.117 149 G CA 0.940 45.536 45.100 -0.840 0.000 0.759 149 G HN 0.610 nan 8.290 nan 0.000 0.556 150 I N -0.780 119.692 120.570 -0.162 0.000 4.557 150 I HA 0.147 4.317 4.170 -0.000 0.000 0.333 150 I C 2.351 178.490 176.117 0.036 0.000 1.332 150 I CA 0.397 61.701 61.300 0.007 0.000 1.240 150 I CB 0.080 38.070 38.000 -0.016 0.000 1.312 150 I HN 0.211 nan 8.210 nan 0.000 0.457 151 K N 0.447 120.837 120.400 -0.017 0.000 2.117 151 K HA -0.219 4.101 4.320 -0.000 0.000 0.215 151 K C 0.004 176.640 176.600 0.060 0.000 1.053 151 K CA 1.846 58.130 56.287 -0.004 0.000 0.935 151 K CB -0.644 31.840 32.500 -0.026 0.000 0.719 151 K HN 0.265 nan 8.250 nan 0.000 0.460 152 D N 1.304 121.769 120.400 0.110 0.000 2.441 152 D HA 0.160 4.800 4.640 -0.000 0.000 0.221 152 D C -0.368 176.082 176.300 0.250 0.000 1.156 152 D CA 0.288 54.386 54.000 0.164 0.000 0.896 152 D CB 0.899 41.789 40.800 0.150 0.000 1.028 152 D HN 0.316 nan 8.370 nan 0.000 0.509 153 M N 1.448 121.141 119.600 0.156 0.000 2.929 153 M HA 0.088 4.568 4.480 -0.000 0.000 0.173 153 M C -0.780 175.573 176.300 0.087 0.000 1.003 153 M CA -0.297 55.018 55.300 0.025 0.000 0.644 153 M CB 0.390 32.825 32.600 -0.274 0.000 3.204 153 M HN 0.281 nan 8.290 nan 0.000 0.319 154 G N 1.987 110.844 108.800 0.096 0.000 2.909 154 G HA2 0.491 4.450 3.960 -0.000 0.000 0.269 154 G HA3 0.491 4.450 3.960 -0.000 0.000 0.269 154 G C 0.373 175.086 174.900 -0.311 0.000 0.726 154 G CA 0.726 45.895 45.100 0.116 0.000 2.082 154 G HN 1.001 nan 8.290 nan 0.000 0.588 155 G N 0.062 108.411 108.800 -0.751 0.000 2.352 155 G HA2 0.341 4.301 3.960 -0.000 0.000 0.305 155 G HA3 0.341 4.301 3.960 -0.000 0.000 0.305 155 G C -0.618 173.805 174.900 -0.794 0.000 1.537 155 G CA -1.242 43.282 45.100 -0.959 0.000 0.959 155 G HN 0.503 nan 8.290 nan 0.000 0.668 156 L N 1.587 122.412 121.223 -0.664 0.000 2.506 156 L HA 0.336 4.675 4.340 -0.000 0.000 0.281 156 L C -1.179 175.538 176.870 -0.255 0.000 1.228 156 L CA -0.752 53.860 54.840 -0.380 0.000 0.850 156 L CB -0.433 41.488 42.059 -0.230 0.000 1.110 156 L HN 0.450 nan 8.230 nan 0.000 0.496 157 P HA 0.100 nan 4.420 nan 0.000 0.272 157 P C -0.573 176.710 177.300 -0.029 0.000 1.230 157 P CA -0.368 62.659 63.100 -0.122 0.000 0.788 157 P CB 0.979 32.651 31.700 -0.047 0.000 0.949 158 D N 0.144 120.557 120.400 0.022 0.000 2.091 158 D HA 0.076 4.716 4.640 -0.000 0.000 0.199 158 D C 0.982 177.349 176.300 0.111 0.000 0.980 158 D CA 1.389 55.425 54.000 0.060 0.000 0.831 158 D CB -0.272 40.576 40.800 0.080 0.000 0.987 158 D HN 0.524 nan 8.370 nan 0.000 0.460 159 A N -0.719 122.202 122.820 0.168 0.000 2.475 159 A HA 0.723 5.043 4.320 -0.000 0.000 0.281 159 A C -1.777 175.973 177.584 0.277 0.000 1.263 159 A CA -0.491 51.708 52.037 0.270 0.000 0.776 159 A CB 1.409 20.641 19.000 0.386 0.000 1.347 159 A HN 0.073 nan 8.150 nan 0.000 0.443 160 L N -0.092 121.349 121.223 0.364 0.000 2.516 160 L HA 0.681 5.021 4.340 -0.000 0.000 0.267 160 L C -1.890 175.223 176.870 0.405 0.000 0.957 160 L CA -0.140 54.882 54.840 0.304 0.000 0.860 160 L CB 1.615 43.775 42.059 0.168 0.000 1.265 160 L HN 0.665 nan 8.230 nan 0.000 0.403 161 F N 6.398 126.415 119.950 0.112 0.000 2.434 161 F HA 0.689 5.216 4.527 -0.000 0.000 0.355 161 F C -1.333 174.458 175.800 -0.014 0.000 1.115 161 F CA -0.674 57.329 58.000 0.004 0.000 1.010 161 F CB 1.372 40.144 39.000 -0.381 0.000 1.234 161 F HN 0.320 nan 8.300 nan 0.000 0.439 162 V N 8.049 127.709 119.914 -0.422 0.000 2.630 162 V HA 0.370 4.490 4.120 -0.000 0.000 0.305 162 V C 0.605 176.400 176.094 -0.499 0.000 1.046 162 V CA -0.446 61.670 62.300 -0.307 0.000 0.934 162 V CB 1.666 33.386 31.823 -0.172 0.000 1.003 162 V HN 0.905 nan 8.190 nan 0.000 0.451 163 I N 3.678 124.112 120.570 -0.225 0.000 2.086 163 I HA 0.077 4.247 4.170 -0.000 0.000 0.233 163 I C 0.767 176.817 176.117 -0.112 0.000 1.060 163 I CA 1.564 62.779 61.300 -0.142 0.000 1.326 163 I CB -0.091 37.926 38.000 0.029 0.000 1.067 163 I HN 0.876 nan 8.210 nan 0.000 0.398 164 D N -0.726 119.652 120.400 -0.036 0.000 2.278 164 D HA 0.549 5.188 4.640 -0.000 0.000 0.245 164 D C 0.401 176.693 176.300 -0.013 0.000 1.052 164 D CA 0.130 54.126 54.000 -0.007 0.000 0.834 164 D CB 1.745 42.576 40.800 0.052 0.000 1.194 164 D HN 0.353 nan 8.370 nan 0.000 0.481 165 A N 3.397 126.201 122.820 -0.027 0.000 2.235 165 A HA 0.009 4.329 4.320 -0.000 0.000 0.208 165 A C 1.249 178.843 177.584 0.017 0.000 1.172 165 A CA 0.571 52.589 52.037 -0.032 0.000 0.786 165 A CB -0.024 18.946 19.000 -0.050 0.000 0.804 165 A HN 0.582 nan 8.150 nan 0.000 0.479 166 D N -1.451 118.979 120.400 0.051 0.000 2.584 166 D HA -0.031 4.609 4.640 -0.000 0.000 0.254 166 D C 1.539 177.919 176.300 0.134 0.000 1.085 166 D CA 1.023 55.063 54.000 0.068 0.000 0.971 166 D CB -0.356 40.483 40.800 0.064 0.000 1.103 166 D HN 0.540 nan 8.370 nan 0.000 0.453 167 H N 1.032 120.139 119.070 0.062 0.000 2.456 167 H HA -0.047 4.509 4.556 -0.000 0.000 0.296 167 H C 0.868 176.280 175.328 0.140 0.000 1.079 167 H CA 1.305 57.413 56.048 0.100 0.000 1.322 167 H CB 0.384 30.190 29.762 0.073 0.000 1.388 167 H HN -0.047 nan 8.280 nan 0.000 0.538 168 E N -0.787 119.458 120.200 0.075 0.000 2.465 168 E HA -0.016 4.334 4.350 -0.000 0.000 0.195 168 E C 1.507 177.985 176.600 -0.204 0.000 1.028 168 E CA 0.463 56.799 56.400 -0.107 0.000 0.899 168 E CB -0.437 29.188 29.700 -0.124 0.000 1.032 168 E HN 0.857 nan 8.360 nan 0.000 0.468 169 H N 0.263 119.238 119.070 -0.157 0.000 2.330 169 H HA -0.212 4.344 4.556 -0.000 0.000 0.290 169 H C 1.740 176.948 175.328 -0.200 0.000 1.111 169 H CA 1.877 57.836 56.048 -0.149 0.000 1.226 169 H CB -0.269 29.438 29.762 -0.092 0.000 1.355 169 H HN 0.035 nan 8.280 nan 0.000 0.485 170 I N 1.584 121.519 120.570 -1.057 0.000 2.113 170 I HA -0.331 3.839 4.170 -0.000 0.000 0.242 170 I C 2.946 178.666 176.117 -0.661 0.000 1.064 170 I CA 1.538 62.397 61.300 -0.734 0.000 1.320 170 I CB -1.768 35.935 38.000 -0.495 0.000 1.028 170 I HN 0.634 nan 8.210 nan 0.000 0.406 171 A N 1.001 123.161 122.820 -1.101 0.000 1.865 171 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 171 A C 2.261 179.429 177.584 -0.693 0.000 1.191 171 A CA 1.997 53.042 52.037 -1.652 0.000 0.623 171 A CB -0.948 16.983 19.000 -1.781 0.000 0.826 171 A HN 0.347 nan 8.150 nan 0.000 0.444 172 I N 0.245 120.547 120.570 -0.447 0.000 2.194 172 I HA -0.300 3.869 4.170 -0.000 0.000 0.246 172 I C 2.460 178.476 176.117 -0.168 0.000 1.093 172 I CA 1.996 63.154 61.300 -0.238 0.000 1.355 172 I CB -0.407 37.495 38.000 -0.164 0.000 1.046 172 I HN 0.282 nan 8.210 nan 0.000 0.413 173 K N 1.094 121.392 120.400 -0.170 0.000 2.009 173 K HA -0.235 4.085 4.320 -0.000 0.000 0.210 173 K C 1.988 178.558 176.600 -0.050 0.000 1.049 173 K CA 1.957 58.190 56.287 -0.090 0.000 0.929 173 K CB -0.248 32.206 32.500 -0.078 0.000 0.714 173 K HN 0.459 nan 8.250 nan 0.000 0.440 174 E N 0.018 120.193 120.200 -0.041 0.000 2.077 174 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 174 E C 2.014 178.644 176.600 0.050 0.000 0.989 174 E CA 0.975 57.412 56.400 0.062 0.000 0.800 174 E CB -0.139 29.701 29.700 0.233 0.000 0.746 174 E HN 0.410 nan 8.360 nan 0.000 0.452 175 A N 2.687 125.511 122.820 0.007 0.000 1.837 175 A HA -0.302 4.017 4.320 -0.000 0.000 0.216 175 A C 1.846 179.430 177.584 -0.001 0.000 1.210 175 A CA 2.341 54.385 52.037 0.011 0.000 0.632 175 A CB -1.170 17.813 19.000 -0.029 0.000 0.843 175 A HN 0.385 nan 8.150 nan 0.000 0.448 176 N N 0.613 119.297 118.700 -0.026 0.000 2.430 176 N HA -0.175 4.564 4.740 -0.000 0.000 0.186 176 N C 1.196 176.700 175.510 -0.010 0.000 1.032 176 N CA 1.321 54.356 53.050 -0.025 0.000 0.893 176 N CB -0.625 37.839 38.487 -0.039 0.000 0.957 176 N HN 0.679 nan 8.380 nan 0.000 0.442 177 N N 0.560 119.261 118.700 0.001 0.000 2.446 177 N HA 0.015 4.754 4.740 -0.000 0.000 0.179 177 N C 0.720 176.240 175.510 0.018 0.000 1.054 177 N CA 0.422 53.478 53.050 0.011 0.000 0.905 177 N CB 0.194 38.693 38.487 0.020 0.000 0.973 177 N HN 0.341 nan 8.380 nan 0.000 0.448 178 L N -0.898 120.338 121.223 0.022 0.000 2.693 178 L HA 0.343 4.683 4.340 -0.000 0.000 0.235 178 L C 0.963 177.840 176.870 0.012 0.000 1.127 178 L CA 0.289 55.142 54.840 0.022 0.000 0.914 178 L CB 0.408 42.489 42.059 0.035 0.000 1.193 178 L HN 0.117 nan 8.230 nan 0.000 0.502 179 G N 1.497 110.301 108.800 0.007 0.000 2.171 179 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.238 179 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.238 179 G C -0.087 174.819 174.900 0.010 0.000 1.039 179 G CA -0.417 44.686 45.100 0.004 0.000 0.759 179 G HN 0.121 nan 8.290 nan 0.000 0.501 180 I N 0.662 121.239 120.570 0.011 0.000 2.307 180 I HA 0.301 4.471 4.170 -0.000 0.000 0.289 180 I C -1.897 174.220 176.117 -0.000 0.000 1.021 180 I CA -3.334 57.980 61.300 0.023 0.000 1.224 180 I CB 0.670 38.696 38.000 0.042 0.000 1.376 180 I HN -0.151 nan 8.210 nan 0.000 0.470 181 P HA 0.019 nan 4.420 nan 0.000 0.263 181 P C -0.554 176.606 177.300 -0.233 0.000 1.175 181 P CA 0.233 63.266 63.100 -0.111 0.000 0.761 181 P CB 0.521 32.200 31.700 -0.034 0.000 0.794 182 V N 4.569 124.263 119.914 -0.367 0.000 2.448 182 V HA 0.454 4.574 4.120 -0.000 0.000 0.295 182 V C -0.380 175.439 176.094 -0.459 0.000 1.025 182 V CA -0.365 61.760 62.300 -0.292 0.000 0.859 182 V CB 0.956 32.686 31.823 -0.154 0.000 0.988 182 V HN 0.303 nan 8.190 nan 0.000 0.431 183 F N 3.060 123.037 119.950 0.046 0.000 2.445 183 F HA 0.846 5.373 4.527 -0.000 0.000 0.348 183 F C 0.350 176.027 175.800 -0.205 0.000 1.125 183 F CA -0.424 57.611 58.000 0.058 0.000 0.983 183 F CB 1.874 40.992 39.000 0.197 0.000 1.198 183 F HN 0.642 nan 8.300 nan 0.000 0.436 184 A N 3.253 126.047 122.820 -0.043 0.000 2.539 184 A HA 0.815 5.135 4.320 -0.000 0.000 0.296 184 A C -0.950 176.556 177.584 -0.129 0.000 1.073 184 A CA -0.718 51.185 52.037 -0.222 0.000 0.700 184 A CB 1.226 20.119 19.000 -0.179 0.000 1.296 184 A HN 0.689 nan 8.150 nan 0.000 0.405 185 I N 2.823 123.296 120.570 -0.162 0.000 2.241 185 I HA 0.244 4.414 4.170 -0.000 0.000 0.294 185 I C 0.264 176.332 176.117 -0.082 0.000 1.145 185 I CA -0.502 60.731 61.300 -0.110 0.000 1.261 185 I CB 0.241 38.177 38.000 -0.107 0.000 1.475 185 I HN 0.488 nan 8.210 nan 0.000 0.533 186 V N 2.656 122.513 119.914 -0.095 0.000 2.953 186 V HA 0.616 4.735 4.120 -0.000 0.000 0.304 186 V C -0.269 175.809 176.094 -0.027 0.000 1.073 186 V CA -0.316 61.945 62.300 -0.065 0.000 1.064 186 V CB 1.610 33.373 31.823 -0.100 0.000 1.047 186 V HN 0.754 nan 8.190 nan 0.000 0.478 187 D N 0.956 121.375 120.400 0.031 0.000 2.886 187 D HA 0.253 4.893 4.640 -0.000 0.000 0.216 187 D C 0.540 176.902 176.300 0.102 0.000 1.256 187 D CA 0.341 54.392 54.000 0.085 0.000 0.844 187 D CB 1.580 42.456 40.800 0.127 0.000 1.669 187 D HN 1.037 nan 8.370 nan 0.000 0.513 188 T N 1.921 116.543 114.554 0.114 0.000 5.951 188 T HA -0.454 3.896 4.350 -0.000 0.000 0.211 188 T C 1.173 175.932 174.700 0.099 0.000 1.678 188 T CA 2.220 64.375 62.100 0.091 0.000 1.334 188 T CB -2.072 66.792 68.868 -0.008 0.000 1.503 188 T HN 0.737 nan 8.240 nan 0.000 0.582 189 N N 3.740 122.504 118.700 0.108 0.000 2.523 189 N HA 0.138 4.878 4.740 -0.000 0.000 0.208 189 N C -0.159 175.386 175.510 0.057 0.000 1.313 189 N CA 0.430 53.540 53.050 0.100 0.000 0.853 189 N CB -0.350 38.230 38.487 0.154 0.000 1.090 189 N HN 0.696 nan 8.380 nan 0.000 0.463 190 S N -0.363 115.364 115.700 0.046 0.000 2.786 190 S HA 0.285 4.755 4.470 -0.000 0.000 0.307 190 S C -0.808 173.794 174.600 0.003 0.000 1.121 190 S CA -0.844 57.370 58.200 0.023 0.000 0.975 190 S CB 1.704 64.916 63.200 0.021 0.000 1.220 190 S HN 0.289 nan 8.310 nan 0.000 0.550 191 D N 1.261 121.656 120.400 -0.008 0.000 2.440 191 D HA 0.289 4.929 4.640 -0.000 0.000 0.252 191 D C -1.877 174.414 176.300 -0.016 0.000 1.180 191 D CA -1.842 52.150 54.000 -0.013 0.000 0.894 191 D CB 1.692 42.478 40.800 -0.023 0.000 1.111 191 D HN 0.133 nan 8.370 nan 0.000 0.544 192 P HA -0.035 nan 4.420 nan 0.000 0.222 192 P C 0.676 177.969 177.300 -0.012 0.000 1.153 192 P CA 0.437 63.529 63.100 -0.012 0.000 0.798 192 P CB 0.763 32.511 31.700 0.080 0.000 0.796 193 D N 0.562 120.963 120.400 0.002 0.000 2.158 193 D HA -0.134 4.506 4.640 -0.000 0.000 0.197 193 D C 2.210 178.490 176.300 -0.033 0.000 0.995 193 D CA 1.666 55.659 54.000 -0.012 0.000 0.846 193 D CB -0.938 39.854 40.800 -0.012 0.000 0.941 193 D HN 0.230 nan 8.370 nan 0.000 0.456 194 G N 1.484 110.261 108.800 -0.038 0.000 2.637 194 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.215 194 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.215 194 G C 0.750 175.609 174.900 -0.069 0.000 1.289 194 G CA 0.391 45.461 45.100 -0.050 0.000 0.816 194 G HN 0.204 nan 8.290 nan 0.000 0.580 195 V N 2.373 122.240 119.914 -0.079 0.000 2.814 195 V HA 0.020 4.140 4.120 -0.000 0.000 0.307 195 V C 1.043 177.073 176.094 -0.106 0.000 1.089 195 V CA 1.159 63.401 62.300 -0.096 0.000 1.212 195 V CB 1.139 32.908 31.823 -0.091 0.000 0.912 195 V HN 0.692 nan 8.190 nan 0.000 0.497 196 D N 1.734 122.055 120.400 -0.132 0.000 2.346 196 D HA 0.062 4.702 4.640 -0.000 0.000 0.206 196 D C -0.009 176.100 176.300 -0.318 0.000 1.001 196 D CA 0.401 54.283 54.000 -0.197 0.000 0.871 196 D CB 0.021 40.706 40.800 -0.191 0.000 0.943 196 D HN 0.407 nan 8.370 nan 0.000 0.518 197 F N 1.420 121.259 119.950 -0.184 0.000 2.443 197 F HA 0.297 4.824 4.527 -0.000 0.000 0.369 197 F C -0.183 175.585 175.800 -0.053 0.000 1.090 197 F CA -1.218 56.732 58.000 -0.085 0.000 1.129 197 F CB 1.210 40.172 39.000 -0.064 0.000 1.367 197 F HN -0.302 nan 8.300 nan 0.000 0.465 198 V N 5.009 124.920 119.914 -0.006 0.000 2.740 198 V HA 0.091 4.211 4.120 -0.000 0.000 0.303 198 V C 0.510 176.552 176.094 -0.086 0.000 1.054 198 V CA 0.189 62.398 62.300 -0.150 0.000 1.106 198 V CB 0.942 32.510 31.823 -0.425 0.000 0.957 198 V HN 0.473 nan 8.190 nan 0.000 0.486 199 I N 5.429 125.913 120.570 -0.144 0.000 2.867 199 I HA 0.235 4.405 4.170 -0.000 0.000 0.282 199 I C -2.400 173.599 176.117 -0.198 0.000 1.437 199 I CA -1.331 59.899 61.300 -0.117 0.000 0.918 199 I CB 1.803 39.807 38.000 0.007 0.000 1.612 199 I HN 0.465 nan 8.210 nan 0.000 0.592 200 P HA 0.065 nan 4.420 nan 0.000 0.257 200 P C 0.119 177.397 177.300 -0.036 0.000 1.269 200 P CA 0.828 63.827 63.100 -0.167 0.000 1.122 200 P CB 0.437 32.047 31.700 -0.152 0.000 1.285 201 G N 2.562 111.379 108.800 0.028 0.000 2.692 201 G HA2 0.211 4.171 3.960 -0.000 0.000 0.291 201 G HA3 0.211 4.171 3.960 -0.000 0.000 0.291 201 G C -1.062 173.946 174.900 0.180 0.000 1.423 201 G CA -1.037 44.178 45.100 0.193 0.000 0.843 201 G HN 0.391 nan 8.290 nan 0.000 0.486 202 N N 0.610 119.509 118.700 0.331 0.000 2.315 202 N HA -0.067 4.673 4.740 -0.000 0.000 0.270 202 N C 1.653 177.207 175.510 0.073 0.000 1.329 202 N CA 0.646 53.796 53.050 0.166 0.000 0.860 202 N CB 0.679 39.203 38.487 0.061 0.000 1.095 202 N HN 0.596 nan 8.380 nan 0.000 0.487 203 D N 1.991 122.456 120.400 0.108 0.000 2.265 203 D HA -0.184 4.456 4.640 -0.000 0.000 0.208 203 D C 0.158 176.487 176.300 0.048 0.000 0.977 203 D CA 1.347 55.396 54.000 0.081 0.000 0.871 203 D CB 0.214 41.088 40.800 0.123 0.000 0.925 203 D HN 0.668 nan 8.370 nan 0.000 0.485 204 D N -0.770 119.631 120.400 0.002 0.000 3.368 204 D HA 0.520 5.160 4.640 -0.000 0.000 0.189 204 D C -1.135 175.089 176.300 -0.126 0.000 1.279 204 D CA 0.999 54.974 54.000 -0.042 0.000 1.206 204 D CB 0.765 41.568 40.800 0.006 0.000 1.136 204 D HN 0.193 nan 8.370 nan 0.000 0.490 205 A N -0.165 122.551 122.820 -0.175 0.000 2.416 205 A HA -0.131 4.189 4.320 -0.000 0.000 0.679 205 A C 1.018 178.548 177.584 -0.090 0.000 0.152 205 A CA 0.394 52.324 52.037 -0.177 0.000 0.074 205 A CB -1.314 17.530 19.000 -0.260 0.000 3.935 205 A HN 0.475 nan 8.150 nan 0.000 0.542 206 I N 1.759 122.291 120.570 -0.064 0.000 2.399 206 I HA -0.216 3.954 4.170 -0.000 0.000 0.254 206 I C 2.251 178.347 176.117 -0.036 0.000 1.146 206 I CA 2.440 63.718 61.300 -0.035 0.000 1.412 206 I CB -1.217 36.768 38.000 -0.025 0.000 1.076 206 I HN 0.846 nan 8.210 nan 0.000 0.432 207 R N 1.609 122.077 120.500 -0.054 0.000 2.048 207 R HA 0.116 4.456 4.340 -0.000 0.000 0.224 207 R C 2.455 178.722 176.300 -0.054 0.000 1.163 207 R CA 1.641 57.712 56.100 -0.049 0.000 0.956 207 R CB -0.846 29.421 30.300 -0.056 0.000 0.849 207 R HN 0.229 nan 8.270 nan 0.000 0.435 208 A N 0.514 123.287 122.820 -0.079 0.000 1.971 208 A HA -0.224 4.096 4.320 -0.000 0.000 0.222 208 A C 2.199 179.760 177.584 -0.039 0.000 1.182 208 A CA 2.383 54.345 52.037 -0.124 0.000 0.649 208 A CB -1.223 17.705 19.000 -0.120 0.000 0.818 208 A HN 0.311 nan 8.150 nan 0.000 0.458 209 V N -1.564 118.348 119.914 -0.002 0.000 2.221 209 V HA -0.214 3.906 4.120 -0.000 0.000 0.242 209 V C 2.604 178.748 176.094 0.084 0.000 1.041 209 V CA 2.614 64.950 62.300 0.060 0.000 0.995 209 V CB -2.294 29.556 31.823 0.045 0.000 0.635 209 V HN 0.664 nan 8.190 nan 0.000 0.448 210 T N -0.903 113.675 114.554 0.039 0.000 2.720 210 T HA -0.218 4.131 4.350 -0.000 0.000 0.268 210 T C 2.071 176.785 174.700 0.024 0.000 1.037 210 T CA 1.798 63.914 62.100 0.027 0.000 1.144 210 T CB -0.706 68.161 68.868 -0.002 0.000 0.864 210 T HN 0.253 nan 8.240 nan 0.000 0.444 211 L N -0.097 121.133 121.223 0.012 0.000 1.951 211 L HA -0.158 4.182 4.340 -0.000 0.000 0.222 211 L C 2.499 179.399 176.870 0.050 0.000 1.078 211 L CA 2.245 57.085 54.840 -0.001 0.000 0.778 211 L CB -1.346 40.688 42.059 -0.042 0.000 0.893 211 L HN 0.293 nan 8.230 nan 0.000 0.436 212 Y N -0.286 119.969 120.300 -0.074 0.000 2.314 212 Y HA -0.162 4.388 4.550 -0.000 0.000 0.293 212 Y C 2.607 178.496 175.900 -0.019 0.000 1.129 212 Y CA 0.820 58.897 58.100 -0.038 0.000 1.201 212 Y CB -0.221 38.278 38.460 0.066 0.000 0.999 212 Y HN 0.144 nan 8.280 nan 0.000 0.541 213 L N -1.250 120.058 121.223 0.142 0.000 1.971 213 L HA -0.267 4.072 4.340 -0.000 0.000 0.215 213 L C 2.566 179.425 176.870 -0.018 0.000 1.072 213 L CA 1.808 56.712 54.840 0.108 0.000 0.758 213 L CB -1.086 41.058 42.059 0.143 0.000 0.889 213 L HN 0.324 nan 8.230 nan 0.000 0.433 214 G N -1.487 107.287 108.800 -0.043 0.000 2.422 214 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.218 214 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.218 214 G C 1.698 176.508 174.900 -0.150 0.000 1.140 214 G CA 0.659 45.709 45.100 -0.084 0.000 0.775 214 G HN 0.509 nan 8.290 nan 0.000 0.545 215 A N 0.653 123.354 122.820 -0.198 0.000 1.908 215 A HA -0.011 4.309 4.320 -0.000 0.000 0.218 215 A C 2.693 180.034 177.584 -0.404 0.000 1.181 215 A CA 2.691 54.550 52.037 -0.297 0.000 0.627 215 A CB -0.747 18.028 19.000 -0.375 0.000 0.818 215 A HN 0.931 nan 8.150 nan 0.000 0.445 216 V N -2.991 116.613 119.914 -0.518 0.000 2.535 216 V HA 0.163 4.283 4.120 -0.000 0.000 0.246 216 V C 2.492 178.387 176.094 -0.332 0.000 1.045 216 V CA 1.382 63.324 62.300 -0.597 0.000 1.058 216 V CB -1.266 29.913 31.823 -1.074 0.000 0.689 216 V HN 0.503 nan 8.190 nan 0.000 0.461 217 A N 1.215 123.933 122.820 -0.170 0.000 1.865 217 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 217 A C 2.543 180.062 177.584 -0.108 0.000 1.191 217 A CA 2.977 54.981 52.037 -0.055 0.000 0.623 217 A CB -1.306 17.655 19.000 -0.064 0.000 0.826 217 A HN 0.998 nan 8.150 nan 0.000 0.444 218 A N -0.207 122.534 122.820 -0.132 0.000 1.841 218 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 218 A C 2.406 179.914 177.584 -0.125 0.000 1.199 218 A CA 3.091 55.056 52.037 -0.119 0.000 0.621 218 A CB -1.795 17.134 19.000 -0.118 0.000 0.835 218 A HN 0.883 nan 8.150 nan 0.000 0.445 219 T N -1.980 112.478 114.554 -0.161 0.000 2.848 219 T HA -0.135 4.215 4.350 -0.000 0.000 0.269 219 T C 1.556 176.167 174.700 -0.149 0.000 1.081 219 T CA 1.586 63.590 62.100 -0.160 0.000 1.125 219 T CB -0.615 68.128 68.868 -0.209 0.000 0.848 219 T HN 0.104 nan 8.240 nan 0.000 0.503 220 V N 2.437 122.264 119.914 -0.145 0.000 2.426 220 V HA -0.038 4.082 4.120 -0.000 0.000 0.242 220 V C 2.870 178.917 176.094 -0.077 0.000 1.036 220 V CA 1.575 63.809 62.300 -0.110 0.000 1.044 220 V CB -0.438 31.341 31.823 -0.074 0.000 0.688 220 V HN 0.582 nan 8.190 nan 0.000 0.462 221 R N 0.441 120.894 120.500 -0.078 0.000 2.115 221 R HA -0.084 4.256 4.340 -0.000 0.000 0.230 221 R C 1.777 178.040 176.300 -0.062 0.000 1.111 221 R CA 1.460 57.519 56.100 -0.069 0.000 0.976 221 R CB -0.404 29.851 30.300 -0.076 0.000 0.870 221 R HN 0.354 nan 8.270 nan 0.000 0.445 222 E N 0.829 120.988 120.200 -0.069 0.000 2.216 222 E HA -0.016 4.333 4.350 -0.000 0.000 0.192 222 E C 2.082 178.650 176.600 -0.054 0.000 0.988 222 E CA 1.182 57.546 56.400 -0.060 0.000 0.834 222 E CB -0.096 29.565 29.700 -0.065 0.000 0.772 222 E HN 0.630 nan 8.360 nan 0.000 0.479 223 G N 1.571 110.335 108.800 -0.062 0.000 2.443 223 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.219 223 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.219 223 G C 1.223 176.100 174.900 -0.038 0.000 1.131 223 G CA -0.087 44.981 45.100 -0.054 0.000 0.775 223 G HN 0.139 nan 8.290 nan 0.000 0.547 224 R N 1.129 121.607 120.500 -0.037 0.000 3.907 224 R HA 0.335 4.675 4.340 -0.000 0.000 0.241 224 R C 0.428 176.713 176.300 -0.024 0.000 1.784 224 R CA 0.172 56.256 56.100 -0.026 0.000 1.509 224 R CB -0.565 29.720 30.300 -0.026 0.000 1.275 224 R HN 0.184 nan 8.270 nan 0.000 0.642 225 S N 0.000 115.685 115.700 -0.025 0.000 2.498 225 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 225 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 225 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517