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 2fzs_1_A DATA FIRST_RESID 2 DATA SEQUENCE LVPMVIEXXX XXXRSFDIYS RLLKERVIFL TGQVEDHMAN LIVAQMLFLE DATA SEQUENCE AENPEKDIYL YINSPGGVIT AGMSIYDTMQ FIKPDVSTIC MGQAASMGAF DATA SEQUENCE LLTAGAKGKR FCLPNSRVMI HQPLGGYQGQ ATDIEIHARE ILKVKGRMNE DATA SEQUENCE LMALHTGQSL EQIERDTERD RFLSAPEAVE YGLVDSILTH RN 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.861 176.870 -0.015 0.000 1.165 2 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 2 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 3 V N 1.881 121.789 119.914 -0.010 0.000 2.406 3 V HA 0.412 4.532 4.120 -0.000 0.000 0.272 3 V C -1.792 174.266 176.094 -0.060 0.000 1.043 3 V CA -1.333 60.940 62.300 -0.046 0.000 0.915 3 V CB 0.918 32.737 31.823 -0.006 0.000 0.988 3 V HN 0.597 nan 8.190 nan 0.000 0.466 4 P HA 0.172 nan 4.420 nan 0.000 0.266 4 P C -0.345 176.925 177.300 -0.049 0.000 1.193 4 P CA 0.031 63.088 63.100 -0.072 0.000 0.770 4 P CB 0.311 31.952 31.700 -0.097 0.000 0.836 5 M N 1.196 120.784 119.600 -0.019 0.000 2.598 5 M HA 0.411 4.891 4.480 -0.000 0.000 0.317 5 M C -0.604 175.710 176.300 0.023 0.000 1.201 5 M CA -0.886 54.421 55.300 0.011 0.000 0.971 5 M CB 1.772 34.378 32.600 0.009 0.000 1.657 5 M HN -0.018 nan 8.290 nan 0.000 0.470 6 V N 2.689 122.642 119.914 0.064 0.000 2.604 6 V HA 0.541 4.660 4.120 -0.000 0.000 0.305 6 V C -0.671 175.467 176.094 0.074 0.000 1.043 6 V CA -0.806 61.538 62.300 0.073 0.000 0.888 6 V CB 2.341 34.226 31.823 0.103 0.000 0.995 6 V HN 0.788 nan 8.190 nan 0.000 0.429 7 I N 3.893 124.492 120.570 0.048 0.000 2.339 7 I HA 0.573 4.743 4.170 -0.000 0.000 0.290 7 I C -0.054 176.087 176.117 0.039 0.000 0.994 7 I CA 0.348 61.667 61.300 0.031 0.000 1.191 7 I CB 1.073 39.081 38.000 0.014 0.000 1.343 7 I HN 0.794 nan 8.210 nan 0.000 0.458 16 S N 1.488 117.040 115.700 -0.248 0.000 2.561 16 S HA 0.507 4.977 4.470 -0.000 0.000 0.292 16 S C -1.677 172.761 174.600 -0.269 0.000 1.107 16 S CA -0.572 57.531 58.200 -0.163 0.000 0.969 16 S CB 0.596 63.738 63.200 -0.097 0.000 1.150 16 S HN 0.360 nan 8.310 nan 0.000 0.451 17 F N 3.871 123.826 119.950 0.008 0.000 2.520 17 F HA 0.402 4.929 4.527 -0.000 0.000 0.322 17 F C 0.631 176.432 175.800 0.002 0.000 1.103 17 F CA -0.837 57.171 58.000 0.013 0.000 0.926 17 F CB 1.374 40.389 39.000 0.025 0.000 1.154 17 F HN 0.607 nan 8.300 nan 0.000 0.453 18 D N 2.434 122.961 120.400 0.211 0.000 2.368 18 D HA -0.029 4.611 4.640 -0.000 0.000 0.240 18 D C 1.342 177.688 176.300 0.077 0.000 1.169 18 D CA -0.294 53.770 54.000 0.107 0.000 0.906 18 D CB 1.299 42.156 40.800 0.095 0.000 1.187 18 D HN 0.498 nan 8.370 nan 0.000 0.435 19 I N 1.250 121.776 120.570 -0.073 0.000 2.145 19 I HA -0.344 3.826 4.170 -0.000 0.000 0.244 19 I C 1.788 177.843 176.117 -0.105 0.000 1.075 19 I CA 1.555 62.754 61.300 -0.168 0.000 1.332 19 I CB -0.498 37.285 38.000 -0.362 0.000 1.033 19 I HN 0.421 nan 8.210 nan 0.000 0.410 20 Y N 0.010 120.354 120.300 0.073 0.000 2.224 20 Y HA -0.160 4.390 4.550 -0.000 0.000 0.289 20 Y C 2.795 178.759 175.900 0.107 0.000 1.146 20 Y CA 1.410 59.587 58.100 0.127 0.000 1.182 20 Y CB -1.218 37.317 38.460 0.125 0.000 0.983 20 Y HN 0.141 nan 8.280 nan 0.000 0.524 21 S N -0.451 115.382 115.700 0.222 0.000 2.387 21 S HA -0.145 4.325 4.470 -0.000 0.000 0.226 21 S C 2.062 176.581 174.600 -0.136 0.000 1.026 21 S CA 1.052 59.337 58.200 0.143 0.000 0.972 21 S CB -0.180 63.221 63.200 0.335 0.000 0.814 21 S HN 0.254 nan 8.310 nan 0.000 0.477 22 R N 1.895 122.279 120.500 -0.193 0.000 2.081 22 R HA 0.094 4.434 4.340 -0.000 0.000 0.235 22 R C 1.871 178.069 176.300 -0.170 0.000 1.131 22 R CA 1.435 57.307 56.100 -0.380 0.000 0.960 22 R CB -0.943 29.264 30.300 -0.155 0.000 0.856 22 R HN 0.405 nan 8.270 nan 0.000 0.436 23 L N -0.062 121.166 121.223 0.008 0.000 2.240 23 L HA -0.050 4.290 4.340 -0.000 0.000 0.211 23 L C 2.104 179.027 176.870 0.088 0.000 1.106 23 L CA 0.337 55.229 54.840 0.087 0.000 0.793 23 L CB -0.445 41.762 42.059 0.247 0.000 0.927 23 L HN 0.202 nan 8.230 nan 0.000 0.446 24 L N 1.005 122.291 121.223 0.105 0.000 2.079 24 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 24 L C 2.586 179.529 176.870 0.122 0.000 1.081 24 L CA 1.820 56.740 54.840 0.134 0.000 0.752 24 L CB -0.539 41.616 42.059 0.161 0.000 0.896 24 L HN 0.281 nan 8.230 nan 0.000 0.433 25 K N -1.003 119.409 120.400 0.020 0.000 2.442 25 K HA -0.105 4.215 4.320 -0.000 0.000 0.198 25 K C 0.931 177.540 176.600 0.015 0.000 1.042 25 K CA 1.344 57.637 56.287 0.010 0.000 0.958 25 K CB -0.325 32.106 32.500 -0.115 0.000 0.766 25 K HN 0.498 nan 8.250 nan 0.000 0.474 26 E N 1.258 121.474 120.200 0.027 0.000 2.465 26 E HA 0.141 4.491 4.350 -0.000 0.000 0.195 26 E C -0.519 176.147 176.600 0.110 0.000 1.028 26 E CA -0.274 56.156 56.400 0.051 0.000 0.899 26 E CB 0.212 29.934 29.700 0.037 0.000 1.032 26 E HN 0.229 nan 8.360 nan 0.000 0.468 27 R N -0.372 120.190 120.500 0.103 0.000 3.762 27 R HA -0.111 4.229 4.340 -0.000 0.000 0.328 27 R C -0.740 175.653 176.300 0.156 0.000 1.164 27 R CA 0.260 56.424 56.100 0.106 0.000 0.861 27 R CB -2.219 28.128 30.300 0.079 0.000 1.408 27 R HN -0.034 nan 8.270 nan 0.000 0.502 28 V N 2.160 122.148 119.914 0.122 0.000 2.398 28 V HA 0.524 4.644 4.120 -0.000 0.000 0.286 28 V C 0.559 176.608 176.094 -0.075 0.000 1.026 28 V CA -0.404 61.925 62.300 0.048 0.000 0.868 28 V CB 1.841 33.674 31.823 0.016 0.000 0.982 28 V HN 0.129 nan 8.190 nan 0.000 0.443 29 I N 4.569 125.057 120.570 -0.136 0.000 2.530 29 I HA 0.534 4.704 4.170 -0.000 0.000 0.297 29 I C -1.050 174.915 176.117 -0.254 0.000 1.011 29 I CA -0.423 60.807 61.300 -0.117 0.000 1.107 29 I CB 2.095 40.094 38.000 -0.003 0.000 1.285 29 I HN 0.387 nan 8.210 nan 0.000 0.436 30 F N 5.656 125.658 119.950 0.087 0.000 2.444 30 F HA 0.497 5.024 4.527 -0.000 0.000 0.342 30 F C -0.184 175.627 175.800 0.018 0.000 1.121 30 F CA -0.587 57.456 58.000 0.070 0.000 0.997 30 F CB 1.550 40.529 39.000 -0.035 0.000 1.130 30 F HN 0.221 nan 8.300 nan 0.000 0.454 31 L N 4.032 125.390 121.223 0.224 0.000 2.295 31 L HA 0.611 4.950 4.340 -0.000 0.000 0.281 31 L C -1.016 175.939 176.870 0.142 0.000 1.018 31 L CA 0.096 55.019 54.840 0.139 0.000 0.841 31 L CB 0.674 42.798 42.059 0.108 0.000 1.218 31 L HN 0.618 nan 8.230 nan 0.000 0.424 32 T N 3.591 118.202 114.554 0.096 0.000 2.848 32 T HA 0.787 5.137 4.350 -0.000 0.000 0.285 32 T C 0.044 174.774 174.700 0.049 0.000 0.995 32 T CA 0.145 62.289 62.100 0.073 0.000 0.970 32 T CB 1.664 70.553 68.868 0.036 0.000 0.976 32 T HN 1.076 nan 8.240 nan 0.000 0.441 33 G N 2.393 111.224 108.800 0.052 0.000 2.698 33 G HA2 -0.093 3.866 3.960 -0.000 0.000 0.225 33 G HA3 -0.093 3.866 3.960 -0.000 0.000 0.225 33 G C -0.504 174.424 174.900 0.046 0.000 1.345 33 G CA -0.716 44.410 45.100 0.044 0.000 0.871 33 G HN 0.863 nan 8.290 nan 0.000 0.540 34 Q N -0.853 118.972 119.800 0.042 0.000 2.330 34 Q HA 0.445 4.785 4.340 -0.000 0.000 0.279 34 Q C 0.475 176.501 176.000 0.044 0.000 1.024 34 Q CA 0.037 55.866 55.803 0.043 0.000 0.900 34 Q CB 0.947 29.709 28.738 0.040 0.000 1.221 34 Q HN 0.954 nan 8.270 nan 0.000 0.396 35 V N 5.180 125.121 119.914 0.044 0.000 2.455 35 V HA 0.313 4.433 4.120 -0.000 0.000 0.273 35 V C -0.212 175.903 176.094 0.034 0.000 1.045 35 V CA 0.049 62.374 62.300 0.042 0.000 0.976 35 V CB 0.319 32.169 31.823 0.045 0.000 0.993 35 V HN 0.949 nan 8.190 nan 0.000 0.475 36 E N 2.255 122.475 120.200 0.034 0.000 2.445 36 E HA 0.395 4.745 4.350 -0.000 0.000 0.279 36 E C -0.071 176.532 176.600 0.004 0.000 1.018 36 E CA -0.762 55.654 56.400 0.025 0.000 0.816 36 E CB 0.643 30.371 29.700 0.047 0.000 1.356 36 E HN 0.157 nan 8.360 nan 0.000 0.462 37 D N -0.325 120.047 120.400 -0.047 0.000 2.116 37 D HA -0.185 4.455 4.640 -0.000 0.000 0.193 37 D C 1.299 177.482 176.300 -0.195 0.000 0.998 37 D CA 1.655 55.562 54.000 -0.155 0.000 0.836 37 D CB -0.095 40.538 40.800 -0.278 0.000 0.951 37 D HN 0.467 nan 8.370 nan 0.000 0.449 38 H N -0.165 118.916 119.070 0.019 0.000 2.333 38 H HA -0.032 4.524 4.556 -0.000 0.000 0.302 38 H C 2.294 177.633 175.328 0.019 0.000 1.075 38 H CA 1.486 57.544 56.048 0.017 0.000 1.348 38 H CB -0.162 29.608 29.762 0.014 0.000 1.393 38 H HN 0.258 nan 8.280 nan 0.000 0.509 39 M N 0.321 119.993 119.600 0.120 0.000 2.229 39 M HA 0.144 4.624 4.480 -0.000 0.000 0.264 39 M C 2.436 178.768 176.300 0.053 0.000 1.063 39 M CA 1.722 57.066 55.300 0.074 0.000 1.114 39 M CB -0.433 32.203 32.600 0.059 0.000 1.387 39 M HN 0.047 nan 8.290 nan 0.000 0.420 40 A N 0.886 123.729 122.820 0.037 0.000 1.930 40 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 40 A C 2.210 179.810 177.584 0.027 0.000 1.175 40 A CA 2.008 54.063 52.037 0.031 0.000 0.627 40 A CB -1.178 17.833 19.000 0.019 0.000 0.815 40 A HN 0.647 nan 8.150 nan 0.000 0.443 41 N N -0.190 118.517 118.700 0.013 0.000 2.166 41 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 41 N C 1.465 177.001 175.510 0.043 0.000 1.019 41 N CA 1.438 54.499 53.050 0.019 0.000 0.856 41 N CB -0.446 38.045 38.487 0.007 0.000 0.993 41 N HN 0.326 nan 8.380 nan 0.000 0.426 42 L N 0.320 121.574 121.223 0.052 0.000 2.093 42 L HA 0.080 4.420 4.340 -0.000 0.000 0.208 42 L C 2.067 178.968 176.870 0.052 0.000 1.085 42 L CA 1.055 55.925 54.840 0.051 0.000 0.755 42 L CB -0.333 41.754 42.059 0.047 0.000 0.904 42 L HN 0.209 nan 8.230 nan 0.000 0.435 43 I N -2.068 118.532 120.570 0.051 0.000 2.202 43 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 43 I C 2.311 178.464 176.117 0.060 0.000 1.091 43 I CA 0.990 62.323 61.300 0.055 0.000 1.368 43 I CB -0.334 37.698 38.000 0.053 0.000 1.058 43 I HN -0.000 nan 8.210 nan 0.000 0.410 44 V N 1.088 121.035 119.914 0.056 0.000 2.282 44 V HA -0.364 3.756 4.120 -0.000 0.000 0.249 44 V C 2.715 178.854 176.094 0.076 0.000 1.057 44 V CA 2.203 64.539 62.300 0.060 0.000 1.032 44 V CB -1.096 30.755 31.823 0.047 0.000 0.645 44 V HN 0.528 nan 8.190 nan 0.000 0.447 45 A N -1.061 121.804 122.820 0.074 0.000 1.877 45 A HA -0.307 4.013 4.320 -0.000 0.000 0.216 45 A C 2.166 179.830 177.584 0.133 0.000 1.186 45 A CA 2.078 54.169 52.037 0.090 0.000 0.620 45 A CB -0.540 18.499 19.000 0.065 0.000 0.822 45 A HN 0.636 nan 8.150 nan 0.000 0.443 46 Q N -1.049 118.824 119.800 0.120 0.000 2.124 46 Q HA -0.150 4.190 4.340 -0.000 0.000 0.202 46 Q C 2.212 178.326 176.000 0.190 0.000 0.977 46 Q CA 1.759 57.667 55.803 0.175 0.000 0.850 46 Q CB -0.282 28.530 28.738 0.124 0.000 0.901 46 Q HN 0.727 nan 8.270 nan 0.000 0.429 47 M N -0.020 119.649 119.600 0.115 0.000 2.117 47 M HA -0.179 4.301 4.480 -0.000 0.000 0.262 47 M C 2.064 178.410 176.300 0.077 0.000 1.065 47 M CA 1.362 56.706 55.300 0.073 0.000 1.114 47 M CB -0.194 32.434 32.600 0.047 0.000 1.361 47 M HN 0.229 nan 8.290 nan 0.000 0.408 48 L N -1.052 120.239 121.223 0.114 0.000 2.056 48 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 48 L C 2.492 179.436 176.870 0.124 0.000 1.078 48 L CA 1.026 55.934 54.840 0.113 0.000 0.749 48 L CB -0.690 41.446 42.059 0.129 0.000 0.901 48 L HN 0.208 nan 8.230 nan 0.000 0.433 49 F N 1.028 120.998 119.950 0.034 0.000 2.065 49 F HA -0.281 4.246 4.527 -0.000 0.000 0.298 49 F C 2.198 178.011 175.800 0.021 0.000 1.112 49 F CA 1.718 59.738 58.000 0.033 0.000 1.212 49 F CB -0.411 38.615 39.000 0.042 0.000 0.975 49 F HN -0.128 nan 8.300 nan 0.000 0.476 50 L N 0.130 121.248 121.223 -0.174 0.000 2.042 50 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 50 L C 2.593 179.326 176.870 -0.228 0.000 1.076 50 L CA 1.965 56.636 54.840 -0.280 0.000 0.749 50 L CB -0.949 41.059 42.059 -0.086 0.000 0.893 50 L HN 0.313 nan 8.230 nan 0.000 0.432 51 E N 0.459 120.580 120.200 -0.132 0.000 2.058 51 E HA -0.270 4.080 4.350 -0.000 0.000 0.194 51 E C 2.207 178.730 176.600 -0.127 0.000 0.997 51 E CA 1.352 57.684 56.400 -0.114 0.000 0.801 51 E CB -0.003 29.655 29.700 -0.071 0.000 0.746 51 E HN 0.469 nan 8.360 nan 0.000 0.450 52 A N 1.175 123.919 122.820 -0.127 0.000 1.933 52 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 52 A C 1.981 179.464 177.584 -0.169 0.000 1.175 52 A CA 1.382 53.353 52.037 -0.109 0.000 0.628 52 A CB -0.377 18.595 19.000 -0.047 0.000 0.814 52 A HN 0.242 nan 8.150 nan 0.000 0.444 53 E N -0.433 119.578 120.200 -0.315 0.000 2.047 53 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 53 E C 0.297 176.790 176.600 -0.179 0.000 0.987 53 E CA 1.036 57.253 56.400 -0.306 0.000 0.799 53 E CB -0.188 29.199 29.700 -0.523 0.000 0.752 53 E HN 0.698 nan 8.360 nan 0.000 0.449 54 N N -0.670 117.929 118.700 -0.168 0.000 2.752 54 N HA 0.061 4.800 4.740 -0.000 0.000 0.268 54 N C -2.492 172.950 175.510 -0.112 0.000 1.190 54 N CA -0.677 52.304 53.050 -0.115 0.000 0.897 54 N CB 1.761 40.190 38.487 -0.098 0.000 1.515 54 N HN -0.258 nan 8.380 nan 0.000 0.567 55 P HA -0.004 nan 4.420 nan 0.000 0.237 55 P C 0.346 177.588 177.300 -0.097 0.000 1.178 55 P CA 0.870 63.908 63.100 -0.103 0.000 0.766 55 P CB 0.569 32.210 31.700 -0.098 0.000 0.876 56 E N -0.189 119.961 120.200 -0.083 0.000 2.276 56 E HA 0.077 4.427 4.350 -0.000 0.000 0.193 56 E C 0.644 177.199 176.600 -0.075 0.000 0.983 56 E CA 0.579 56.935 56.400 -0.073 0.000 0.861 56 E CB -0.067 29.600 29.700 -0.056 0.000 0.817 56 E HN 0.231 nan 8.360 nan 0.000 0.485 57 K N 1.866 122.218 120.400 -0.079 0.000 2.205 57 K HA 0.121 4.441 4.320 -0.000 0.000 0.279 57 K C -0.608 175.919 176.600 -0.122 0.000 1.027 57 K CA -0.580 55.662 56.287 -0.075 0.000 0.932 57 K CB 0.838 33.307 32.500 -0.052 0.000 1.032 57 K HN 0.002 nan 8.250 nan 0.000 0.466 58 D N 1.909 122.217 120.400 -0.152 0.000 2.443 58 D HA 0.030 4.670 4.640 -0.000 0.000 0.234 58 D C 0.219 176.258 176.300 -0.434 0.000 1.172 58 D CA 0.490 54.307 54.000 -0.306 0.000 0.878 58 D CB 0.513 41.080 40.800 -0.389 0.000 1.204 58 D HN 0.271 nan 8.370 nan 0.000 0.453 59 I N 1.109 121.383 120.570 -0.492 0.000 2.493 59 I HA 0.229 4.399 4.170 -0.000 0.000 0.298 59 I C -0.737 174.982 176.117 -0.663 0.000 0.998 59 I CA -0.912 60.125 61.300 -0.439 0.000 1.137 59 I CB 1.090 38.965 38.000 -0.208 0.000 1.310 59 I HN 0.158 nan 8.210 nan 0.000 0.445 60 Y N 5.814 126.066 120.300 -0.081 0.000 2.331 60 Y HA 0.508 5.058 4.550 -0.000 0.000 0.338 60 Y C -0.421 175.380 175.900 -0.166 0.000 0.976 60 Y CA -0.785 57.230 58.100 -0.142 0.000 1.137 60 Y CB 1.507 39.869 38.460 -0.164 0.000 1.172 60 Y HN 0.319 nan 8.280 nan 0.000 0.478 61 L N 5.074 126.250 121.223 -0.078 0.000 2.318 61 L HA 0.505 4.845 4.340 -0.000 0.000 0.277 61 L C -1.615 175.204 176.870 -0.084 0.000 1.008 61 L CA -0.734 54.069 54.840 -0.062 0.000 0.846 61 L CB -0.005 42.029 42.059 -0.041 0.000 1.220 61 L HN 0.466 nan 8.230 nan 0.000 0.423 62 Y N 5.318 125.588 120.300 -0.051 0.000 2.319 62 Y HA 0.492 5.042 4.550 -0.000 0.000 0.328 62 Y C 0.178 176.144 175.900 0.110 0.000 1.133 62 Y CA 0.143 58.274 58.100 0.053 0.000 1.265 62 Y CB 1.039 39.569 38.460 0.115 0.000 1.218 62 Y HN 0.421 nan 8.280 nan 0.000 0.508 63 I N 3.939 124.656 120.570 0.244 0.000 2.447 63 I HA 0.245 4.414 4.170 -0.000 0.000 0.287 63 I C -0.831 175.393 176.117 0.177 0.000 1.023 63 I CA -0.701 60.703 61.300 0.174 0.000 1.083 63 I CB 1.528 39.591 38.000 0.104 0.000 1.245 63 I HN 0.552 nan 8.210 nan 0.000 0.434 64 N N 4.559 123.355 118.700 0.160 0.000 2.577 64 N HA 0.415 5.155 4.740 -0.000 0.000 0.275 64 N C -1.700 173.866 175.510 0.092 0.000 1.091 64 N CA -0.144 52.980 53.050 0.123 0.000 0.843 64 N CB 1.688 40.248 38.487 0.122 0.000 1.295 64 N HN 0.538 nan 8.380 nan 0.000 0.530 65 S N 3.366 119.112 115.700 0.076 0.000 2.543 65 S HA 0.532 5.002 4.470 -0.000 0.000 0.271 65 S C -2.450 172.180 174.600 0.050 0.000 1.148 65 S CA -1.001 57.236 58.200 0.062 0.000 0.914 65 S CB 1.587 64.826 63.200 0.064 0.000 1.096 65 S HN 0.392 nan 8.310 nan 0.000 0.471 66 P HA 0.301 nan 4.420 nan 0.000 0.249 66 P C 0.817 178.132 177.300 0.024 0.000 1.229 66 P CA 0.902 64.026 63.100 0.040 0.000 0.788 66 P CB -0.024 31.706 31.700 0.050 0.000 1.072 67 G N -1.514 107.303 108.800 0.027 0.000 2.265 67 G HA2 0.355 4.315 3.960 -0.000 0.000 0.246 67 G HA3 0.355 4.315 3.960 -0.000 0.000 0.246 67 G C -0.440 174.484 174.900 0.039 0.000 1.299 67 G CA -0.231 44.883 45.100 0.023 0.000 1.117 67 G HN 0.535 nan 8.290 nan 0.000 0.485 68 G N -2.568 106.257 108.800 0.042 0.000 2.368 68 G HA2 0.534 4.494 3.960 -0.000 0.000 0.269 68 G HA3 0.534 4.494 3.960 -0.000 0.000 0.269 68 G C -1.039 173.874 174.900 0.022 0.000 1.291 68 G CA 0.503 45.625 45.100 0.036 0.000 0.903 68 G HN 1.725 nan 8.290 nan 0.000 0.483 69 V N 1.893 121.815 119.914 0.013 0.000 2.508 69 V HA 0.223 4.343 4.120 -0.000 0.000 0.281 69 V C 1.860 177.941 176.094 -0.021 0.000 1.041 69 V CA 0.022 62.321 62.300 -0.001 0.000 1.016 69 V CB 0.891 32.715 31.823 0.002 0.000 0.984 69 V HN 0.615 nan 8.190 nan 0.000 0.478 70 I N 3.739 124.282 120.570 -0.045 0.000 2.127 70 I HA -0.235 3.935 4.170 -0.000 0.000 0.241 70 I C 2.622 178.693 176.117 -0.076 0.000 1.075 70 I CA 2.066 63.311 61.300 -0.092 0.000 1.334 70 I CB -0.442 37.485 38.000 -0.121 0.000 1.040 70 I HN 0.916 nan 8.210 nan 0.000 0.405 71 T N -0.534 113.991 114.554 -0.049 0.000 2.788 71 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 71 T C 1.993 176.682 174.700 -0.018 0.000 1.044 71 T CA 1.030 63.110 62.100 -0.034 0.000 1.139 71 T CB -0.568 68.285 68.868 -0.026 0.000 0.867 71 T HN 0.367 nan 8.240 nan 0.000 0.454 72 A N 1.975 124.786 122.820 -0.016 0.000 1.902 72 A HA 0.233 4.553 4.320 -0.000 0.000 0.217 72 A C 2.772 180.369 177.584 0.020 0.000 1.181 72 A CA 1.682 53.715 52.037 -0.006 0.000 0.623 72 A CB -1.644 17.351 19.000 -0.008 0.000 0.818 72 A HN 0.616 nan 8.150 nan 0.000 0.443 73 G N -1.081 107.731 108.800 0.020 0.000 2.442 73 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 73 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 73 G C 1.378 176.344 174.900 0.110 0.000 1.141 73 G CA 1.301 46.437 45.100 0.060 0.000 0.763 73 G HN 0.352 nan 8.290 nan 0.000 0.554 74 M N 1.855 121.491 119.600 0.060 0.000 2.492 74 M HA 0.027 4.507 4.480 -0.000 0.000 0.262 74 M C 2.779 179.168 176.300 0.149 0.000 1.090 74 M CA 1.110 56.482 55.300 0.120 0.000 1.110 74 M CB -0.597 32.018 32.600 0.025 0.000 1.407 74 M HN 0.412 nan 8.290 nan 0.000 0.470 75 S N 0.136 115.887 115.700 0.086 0.000 2.406 75 S HA -0.032 4.438 4.470 -0.000 0.000 0.228 75 S C 1.939 176.590 174.600 0.085 0.000 1.020 75 S CA 0.746 58.984 58.200 0.063 0.000 0.965 75 S CB -0.611 62.603 63.200 0.024 0.000 0.798 75 S HN 0.468 nan 8.310 nan 0.000 0.488 76 I N 0.047 120.682 120.570 0.108 0.000 2.233 76 I HA -0.051 4.119 4.170 -0.000 0.000 0.243 76 I C 2.509 178.703 176.117 0.129 0.000 1.093 76 I CA 1.452 62.814 61.300 0.104 0.000 1.380 76 I CB -0.557 37.505 38.000 0.103 0.000 1.067 76 I HN 0.255 nan 8.210 nan 0.000 0.413 77 Y N 2.130 122.485 120.300 0.092 0.000 2.081 77 Y HA -0.367 4.183 4.550 -0.000 0.000 0.280 77 Y C 2.184 178.139 175.900 0.092 0.000 1.163 77 Y CA 2.079 60.245 58.100 0.109 0.000 1.135 77 Y CB -0.269 38.337 38.460 0.243 0.000 0.970 77 Y HN 0.183 nan 8.280 nan 0.000 0.498 78 D N -1.120 119.385 120.400 0.176 0.000 2.183 78 D HA -0.113 4.527 4.640 -0.000 0.000 0.203 78 D C 2.134 178.461 176.300 0.046 0.000 0.969 78 D CA 1.695 55.751 54.000 0.093 0.000 0.842 78 D CB -0.300 40.585 40.800 0.141 0.000 0.957 78 D HN 0.400 nan 8.370 nan 0.000 0.484 79 T N 0.556 115.143 114.554 0.054 0.000 2.777 79 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 79 T C 2.117 176.846 174.700 0.049 0.000 1.040 79 T CA 0.831 62.986 62.100 0.092 0.000 1.141 79 T CB -0.108 68.806 68.868 0.076 0.000 0.868 79 T HN 0.134 nan 8.240 nan 0.000 0.444 80 M N 0.794 120.367 119.600 -0.045 0.000 2.149 80 M HA -0.123 4.357 4.480 -0.000 0.000 0.261 80 M C 2.455 178.672 176.300 -0.138 0.000 1.064 80 M CA 1.291 56.526 55.300 -0.108 0.000 1.102 80 M CB -0.221 32.275 32.600 -0.172 0.000 1.369 80 M HN 0.089 nan 8.290 nan 0.000 0.408 81 Q N -0.964 118.729 119.800 -0.178 0.000 2.163 81 Q HA -0.020 4.320 4.340 -0.000 0.000 0.198 81 Q C 1.863 177.855 176.000 -0.012 0.000 0.954 81 Q CA 1.224 56.944 55.803 -0.138 0.000 0.851 81 Q CB -0.614 28.002 28.738 -0.203 0.000 0.928 81 Q HN 0.517 nan 8.270 nan 0.000 0.459 82 F N 2.262 122.157 119.950 -0.092 0.000 2.163 82 F HA 0.036 4.563 4.527 -0.000 0.000 0.297 82 F C 1.180 176.949 175.800 -0.051 0.000 1.094 82 F CA -0.026 57.942 58.000 -0.053 0.000 1.290 82 F CB -0.038 38.943 39.000 -0.031 0.000 1.017 82 F HN -0.004 nan 8.300 nan 0.000 0.483 83 I N -0.344 120.158 120.570 -0.113 0.000 2.938 83 I HA 0.033 4.203 4.170 -0.000 0.000 0.285 83 I C 1.292 177.263 176.117 -0.244 0.000 1.182 83 I CA -0.535 60.625 61.300 -0.233 0.000 1.388 83 I CB 0.662 38.618 38.000 -0.073 0.000 1.390 83 I HN 0.077 nan 8.210 nan 0.000 0.600 84 K N 2.350 122.605 120.400 -0.241 0.000 2.002 84 K HA 0.046 4.366 4.320 -0.000 0.000 0.209 84 K C -1.481 175.032 176.600 -0.145 0.000 1.048 84 K CA 0.821 56.995 56.287 -0.189 0.000 0.930 84 K CB -1.634 30.765 32.500 -0.168 0.000 0.714 84 K HN 0.564 nan 8.250 nan 0.000 0.438 85 P HA 0.002 nan 4.420 nan 0.000 0.268 85 P C -0.828 176.391 177.300 -0.135 0.000 1.205 85 P CA 0.140 63.161 63.100 -0.131 0.000 0.771 85 P CB 0.321 31.939 31.700 -0.137 0.000 0.858 86 D N 0.921 121.241 120.400 -0.134 0.000 2.472 86 D HA 0.066 4.706 4.640 -0.000 0.000 0.237 86 D C -0.130 176.063 176.300 -0.179 0.000 1.141 86 D CA 0.383 54.300 54.000 -0.139 0.000 0.875 86 D CB 0.338 41.065 40.800 -0.122 0.000 1.192 86 D HN -0.026 nan 8.370 nan 0.000 0.450 87 V N 1.948 121.764 119.914 -0.163 0.000 2.328 87 V HA 0.185 4.305 4.120 -0.000 0.000 0.278 87 V C 0.433 176.430 176.094 -0.161 0.000 1.021 87 V CA -0.683 61.510 62.300 -0.178 0.000 0.838 87 V CB 1.419 33.160 31.823 -0.137 0.000 0.999 87 V HN 0.482 nan 8.190 nan 0.000 0.447 88 S N 4.364 119.949 115.700 -0.192 0.000 2.513 88 S HA 0.559 5.028 4.470 -0.000 0.000 0.276 88 S C 0.244 174.831 174.600 -0.023 0.000 1.254 88 S CA -0.366 57.797 58.200 -0.061 0.000 1.053 88 S CB 0.744 63.974 63.200 0.050 0.000 0.958 88 S HN 0.951 nan 8.310 nan 0.000 0.491 89 T N 2.812 117.361 114.554 -0.009 0.000 2.859 89 T HA 0.720 5.070 4.350 -0.000 0.000 0.281 89 T C -0.436 174.289 174.700 0.041 0.000 1.005 89 T CA -0.743 61.344 62.100 -0.023 0.000 1.025 89 T CB 0.693 69.530 68.868 -0.051 0.000 0.977 89 T HN 0.498 nan 8.240 nan 0.000 0.458 90 I N 1.977 122.516 120.570 -0.051 0.000 2.468 90 I HA 0.344 4.514 4.170 -0.000 0.000 0.285 90 I C -0.070 176.076 176.117 0.049 0.000 1.039 90 I CA -0.793 60.489 61.300 -0.031 0.000 1.074 90 I CB 1.724 39.506 38.000 -0.363 0.000 1.228 90 I HN 0.824 nan 8.210 nan 0.000 0.436 91 C N 9.044 128.406 119.300 0.103 0.000 2.394 91 C HA 0.742 5.202 4.460 -0.000 0.000 0.362 91 C C 0.261 175.346 174.990 0.158 0.000 1.268 91 C CA -0.537 58.555 59.018 0.123 0.000 1.828 91 C CB -0.736 27.057 27.740 0.088 0.000 2.442 91 C HN 0.820 nan 8.230 nan 0.000 0.549 92 M N 6.305 126.019 119.600 0.191 0.000 2.464 92 M HA 0.691 5.171 4.480 -0.000 0.000 0.308 92 M C 0.636 177.010 176.300 0.122 0.000 1.127 92 M CA 0.402 55.802 55.300 0.166 0.000 0.913 92 M CB 1.717 34.449 32.600 0.219 0.000 1.689 92 M HN 0.994 nan 8.290 nan 0.000 0.445 93 G N 2.472 111.325 108.800 0.089 0.000 4.766 93 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.314 93 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.314 93 G C -0.299 174.643 174.900 0.071 0.000 1.427 93 G CA 0.764 45.906 45.100 0.070 0.000 1.024 93 G HN 1.266 nan 8.290 nan 0.000 0.754 94 Q N -0.883 118.963 119.800 0.078 0.000 2.534 94 Q HA 0.743 5.083 4.340 -0.000 0.000 0.290 94 Q C -1.010 175.033 176.000 0.071 0.000 0.991 94 Q CA -0.458 55.391 55.803 0.076 0.000 0.783 94 Q CB 1.956 30.742 28.738 0.080 0.000 1.470 94 Q HN 1.974 nan 8.270 nan 0.000 0.406 95 A N 0.745 123.598 122.820 0.056 0.000 2.522 95 A HA 0.802 5.122 4.320 -0.000 0.000 0.285 95 A C -1.099 176.487 177.584 0.003 0.000 1.198 95 A CA -0.137 51.923 52.037 0.039 0.000 0.742 95 A CB 1.036 20.060 19.000 0.041 0.000 1.176 95 A HN 0.850 nan 8.150 nan 0.000 0.444 96 A N 2.049 124.859 122.820 -0.015 0.000 2.330 96 A HA 0.859 5.179 4.320 -0.000 0.000 0.327 96 A C 0.812 178.307 177.584 -0.147 0.000 1.155 96 A CA 0.410 52.388 52.037 -0.099 0.000 0.803 96 A CB 0.844 19.794 19.000 -0.083 0.000 1.208 96 A HN 2.450 nan 8.150 nan 0.000 0.477 97 S N 1.124 116.661 115.700 -0.272 0.000 4.150 97 S HA -0.346 4.124 4.470 -0.000 0.000 0.575 97 S C 1.599 176.169 174.600 -0.051 0.000 1.878 97 S CA 2.530 60.556 58.200 -0.291 0.000 4.245 97 S CB -1.408 61.559 63.200 -0.389 0.000 0.231 97 S HN 1.991 nan 8.310 nan 0.000 0.469 98 M N 2.657 122.253 119.600 -0.007 0.000 2.213 98 M HA 0.146 4.626 4.480 -0.000 0.000 0.263 98 M C 1.895 178.257 176.300 0.104 0.000 1.062 98 M CA 2.855 58.182 55.300 0.047 0.000 1.105 98 M CB -1.374 31.242 32.600 0.026 0.000 1.385 98 M HN 0.618 nan 8.290 nan 0.000 0.417 99 G N -0.780 108.055 108.800 0.058 0.000 2.418 99 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.217 99 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.217 99 G C 1.562 176.501 174.900 0.064 0.000 1.158 99 G CA 0.929 46.069 45.100 0.066 0.000 0.771 99 G HN 0.667 nan 8.290 nan 0.000 0.545 100 A N 0.267 123.111 122.820 0.040 0.000 1.933 100 A HA 0.075 4.395 4.320 -0.000 0.000 0.218 100 A C 2.146 179.766 177.584 0.059 0.000 1.175 100 A CA 1.483 53.536 52.037 0.028 0.000 0.628 100 A CB -0.513 18.477 19.000 -0.015 0.000 0.814 100 A HN 0.388 nan 8.150 nan 0.000 0.444 101 F N 0.513 120.439 119.950 -0.039 0.000 2.102 101 F HA -0.117 4.410 4.527 -0.000 0.000 0.298 101 F C 1.902 177.687 175.800 -0.025 0.000 1.105 101 F CA 1.730 59.708 58.000 -0.037 0.000 1.239 101 F CB -0.166 38.805 39.000 -0.048 0.000 0.991 101 F HN 0.133 nan 8.300 nan 0.000 0.474 102 L N -0.528 120.784 121.223 0.149 0.000 2.156 102 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 102 L C 2.367 179.208 176.870 -0.049 0.000 1.095 102 L CA 0.613 55.496 54.840 0.072 0.000 0.770 102 L CB -0.755 41.387 42.059 0.139 0.000 0.914 102 L HN 0.273 nan 8.230 nan 0.000 0.439 103 L N -0.354 120.849 121.223 -0.033 0.000 2.012 103 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 103 L C 2.488 179.287 176.870 -0.119 0.000 1.073 103 L CA 2.222 57.030 54.840 -0.053 0.000 0.748 103 L CB -0.817 41.233 42.059 -0.015 0.000 0.891 103 L HN 0.092 nan 8.230 nan 0.000 0.431 104 T N -1.249 113.208 114.554 -0.162 0.000 3.035 104 T HA 0.020 4.370 4.350 -0.000 0.000 0.268 104 T C 1.563 176.036 174.700 -0.378 0.000 1.109 104 T CA 0.864 62.847 62.100 -0.196 0.000 1.119 104 T CB -0.235 68.552 68.868 -0.135 0.000 0.900 104 T HN 0.517 nan 8.240 nan 0.000 0.503 105 A N 0.332 122.838 122.820 -0.524 0.000 2.208 105 A HA 0.509 4.829 4.320 -0.000 0.000 0.209 105 A C 1.423 178.785 177.584 -0.370 0.000 1.161 105 A CA 0.345 51.930 52.037 -0.754 0.000 0.782 105 A CB -0.670 18.076 19.000 -0.423 0.000 0.816 105 A HN 0.540 nan 8.150 nan 0.000 0.477 106 G N -0.588 108.072 108.800 -0.232 0.000 2.732 106 G HA2 0.416 4.376 3.960 -0.000 0.000 0.244 106 G HA3 0.416 4.376 3.960 -0.000 0.000 0.244 106 G C 0.491 175.319 174.900 -0.119 0.000 1.226 106 G CA 0.051 45.057 45.100 -0.157 0.000 0.860 106 G HN 0.915 nan 8.290 nan 0.000 0.583 107 A N 0.578 123.332 122.820 -0.110 0.000 2.546 107 A HA 0.378 4.698 4.320 -0.000 0.000 0.243 107 A C 0.880 178.412 177.584 -0.086 0.000 1.063 107 A CA 0.060 52.045 52.037 -0.086 0.000 0.757 107 A CB 0.154 19.099 19.000 -0.091 0.000 0.991 107 A HN 0.657 nan 8.150 nan 0.000 0.503 108 K N 1.777 122.143 120.400 -0.058 0.000 2.489 108 K HA 0.329 4.649 4.320 -0.000 0.000 0.278 108 K C 1.366 177.913 176.600 -0.088 0.000 1.000 108 K CA 1.468 57.717 56.287 -0.064 0.000 1.012 108 K CB -0.165 32.309 32.500 -0.043 0.000 0.903 108 K HN 1.760 nan 8.250 nan 0.000 0.485 109 G N 3.715 112.443 108.800 -0.121 0.000 2.234 109 G HA2 -0.322 3.637 3.960 -0.000 0.000 0.260 109 G HA3 -0.322 3.637 3.960 -0.000 0.000 0.260 109 G C 0.394 175.156 174.900 -0.229 0.000 0.987 109 G CA 0.685 45.704 45.100 -0.134 0.000 0.625 109 G HN 0.596 nan 8.290 nan 0.000 0.532 110 K N 0.104 120.347 120.400 -0.262 0.000 2.646 110 K HA 0.276 4.596 4.320 -0.000 0.000 0.206 110 K C 0.495 176.802 176.600 -0.488 0.000 1.069 110 K CA -0.341 55.779 56.287 -0.277 0.000 1.067 110 K CB 0.682 33.172 32.500 -0.016 0.000 0.807 110 K HN 0.299 nan 8.250 nan 0.000 0.482 111 R N 0.652 120.743 120.500 -0.682 0.000 2.338 111 R HA 0.420 4.760 4.340 -0.000 0.000 0.317 111 R C -0.948 174.912 176.300 -0.733 0.000 0.968 111 R CA -0.472 55.327 56.100 -0.502 0.000 0.849 111 R CB 0.771 30.913 30.300 -0.264 0.000 1.128 111 R HN -0.109 nan 8.270 nan 0.000 0.448 112 F N 0.893 120.827 119.950 -0.027 0.000 2.551 112 F HA 0.424 4.951 4.527 -0.000 0.000 0.316 112 F C -0.080 175.714 175.800 -0.010 0.000 1.089 112 F CA -0.916 57.073 58.000 -0.018 0.000 0.915 112 F CB 1.635 40.618 39.000 -0.029 0.000 1.186 112 F HN 0.360 nan 8.300 nan 0.000 0.456 113 C N 3.604 123.013 119.300 0.181 0.000 2.355 113 C HA 0.625 5.085 4.460 -0.000 0.000 0.332 113 C C -0.097 174.969 174.990 0.126 0.000 1.255 113 C CA -0.689 58.406 59.018 0.127 0.000 1.792 113 C CB 0.679 28.469 27.740 0.083 0.000 2.300 113 C HN 0.488 nan 8.230 nan 0.000 0.515 114 L N 5.344 126.630 121.223 0.104 0.000 2.464 114 L HA 0.259 4.599 4.340 -0.000 0.000 0.264 114 L C -1.185 175.712 176.870 0.046 0.000 1.199 114 L CA -1.541 53.339 54.840 0.067 0.000 0.818 114 L CB -0.030 42.075 42.059 0.076 0.000 1.102 114 L HN 0.451 nan 8.230 nan 0.000 0.473 115 P HA -0.079 nan 4.420 nan 0.000 0.216 115 P C 0.267 177.578 177.300 0.020 0.000 1.150 115 P CA 1.383 64.490 63.100 0.011 0.000 0.837 115 P CB 0.246 31.933 31.700 -0.021 0.000 0.786 116 N N -1.745 116.967 118.700 0.020 0.000 2.214 116 N HA 0.044 4.784 4.740 -0.000 0.000 0.214 116 N C -0.119 175.411 175.510 0.033 0.000 1.132 116 N CA -0.154 52.910 53.050 0.022 0.000 0.856 116 N CB -0.002 38.494 38.487 0.014 0.000 1.020 116 N HN 0.091 nan 8.380 nan 0.000 0.509 117 S N 1.037 116.765 115.700 0.046 0.000 2.584 117 S HA 0.293 4.763 4.470 -0.000 0.000 0.270 117 S C 0.294 174.928 174.600 0.056 0.000 1.346 117 S CA -0.693 57.542 58.200 0.058 0.000 1.018 117 S CB 0.967 64.211 63.200 0.073 0.000 0.899 117 S HN 0.397 nan 8.310 nan 0.000 0.542 118 R N -0.218 120.322 120.500 0.065 0.000 2.807 118 R HA 0.822 5.162 4.340 -0.000 0.000 0.276 118 R C -1.788 174.563 176.300 0.085 0.000 0.979 118 R CA -1.078 55.071 56.100 0.081 0.000 0.928 118 R CB 1.447 31.805 30.300 0.097 0.000 1.191 118 R HN 0.452 nan 8.270 nan 0.000 0.471 119 V N 2.820 122.780 119.914 0.076 0.000 2.769 119 V HA 0.600 4.720 4.120 -0.000 0.000 0.312 119 V C -0.438 175.643 176.094 -0.022 0.000 1.061 119 V CA -0.893 61.419 62.300 0.021 0.000 0.931 119 V CB 1.867 33.684 31.823 -0.009 0.000 1.010 119 V HN 0.819 nan 8.190 nan 0.000 0.433 120 M N 6.092 125.615 119.600 -0.129 0.000 2.378 120 M HA 0.662 5.142 4.480 -0.000 0.000 0.289 120 M C -1.802 174.290 176.300 -0.346 0.000 1.136 120 M CA -0.508 54.583 55.300 -0.348 0.000 0.917 120 M CB 2.052 34.314 32.600 -0.563 0.000 1.669 120 M HN 0.793 nan 8.290 nan 0.000 0.461 121 I N 2.058 122.416 120.570 -0.352 0.000 2.646 121 I HA 0.776 4.946 4.170 -0.000 0.000 0.299 121 I C -1.049 174.953 176.117 -0.191 0.000 1.036 121 I CA -0.510 60.637 61.300 -0.256 0.000 1.074 121 I CB 2.422 40.330 38.000 -0.153 0.000 1.258 121 I HN 0.902 nan 8.210 nan 0.000 0.430 122 H N 2.118 121.126 119.070 -0.104 0.000 2.967 122 H HA 0.370 4.926 4.556 -0.000 0.000 0.318 122 H C -1.782 173.511 175.328 -0.059 0.000 1.375 122 H CA -1.211 54.782 56.048 -0.091 0.000 1.132 122 H CB 1.282 30.977 29.762 -0.111 0.000 1.848 122 H HN 0.814 nan 8.280 nan 0.000 0.524 123 Q N 0.494 120.347 119.800 0.088 0.000 2.396 123 Q HA 0.463 4.803 4.340 -0.000 0.000 0.221 123 Q C -2.585 173.355 176.000 -0.100 0.000 1.025 123 Q CA -1.832 53.970 55.803 -0.001 0.000 0.946 123 Q CB 0.330 29.049 28.738 -0.033 0.000 1.224 123 Q HN 0.326 nan 8.270 nan 0.000 0.539 124 P HA 0.050 nan 4.420 nan 0.000 0.267 124 P C -1.292 175.926 177.300 -0.137 0.000 1.200 124 P CA 0.123 63.165 63.100 -0.097 0.000 0.772 124 P CB 0.404 32.061 31.700 -0.071 0.000 0.855 125 L N 1.930 123.073 121.223 -0.134 0.000 2.346 125 L HA 0.866 5.206 4.340 -0.000 0.000 0.274 125 L C 0.811 177.650 176.870 -0.051 0.000 1.007 125 L CA 0.071 54.847 54.840 -0.107 0.000 0.818 125 L CB 2.098 44.077 42.059 -0.134 0.000 1.284 125 L HN 0.505 nan 8.230 nan 0.000 0.424 126 G N -0.134 108.649 108.800 -0.028 0.000 2.721 126 G HA2 0.787 4.747 3.960 -0.000 0.000 0.296 126 G HA3 0.787 4.747 3.960 -0.000 0.000 0.296 126 G C -1.486 173.423 174.900 0.016 0.000 1.383 126 G CA -0.365 44.737 45.100 0.003 0.000 0.788 126 G HN 0.810 nan 8.290 nan 0.000 0.500 127 G N -1.624 107.202 108.800 0.042 0.000 2.768 127 G HA2 0.599 4.559 3.960 -0.000 0.000 0.297 127 G HA3 0.599 4.559 3.960 -0.000 0.000 0.297 127 G C -2.317 172.638 174.900 0.092 0.000 1.430 127 G CA -0.395 44.732 45.100 0.046 0.000 1.030 127 G HN 0.953 nan 8.290 nan 0.000 0.553 128 Y N 0.613 120.878 120.300 -0.057 0.000 2.581 128 Y HA 0.778 5.328 4.550 -0.000 0.000 0.345 128 Y C -0.610 175.238 175.900 -0.086 0.000 1.036 128 Y CA -0.905 57.130 58.100 -0.108 0.000 1.042 128 Y CB 2.697 41.067 38.460 -0.149 0.000 1.289 128 Y HN 0.659 nan 8.280 nan 0.000 0.471 129 Q N 2.926 122.195 119.800 -0.884 0.000 2.285 129 Q HA 0.688 5.028 4.340 -0.000 0.000 0.269 129 Q C -1.065 174.499 176.000 -0.727 0.000 1.030 129 Q CA -0.260 55.227 55.803 -0.527 0.000 0.788 129 Q CB 2.084 30.606 28.738 -0.360 0.000 1.266 129 Q HN 1.105 nan 8.270 nan 0.000 0.438 130 G N 1.920 110.593 108.800 -0.212 0.000 2.333 130 G HA2 0.034 3.994 3.960 -0.000 0.000 0.288 130 G HA3 0.034 3.994 3.960 -0.000 0.000 0.288 130 G C -1.486 173.471 174.900 0.096 0.000 1.286 130 G CA -0.951 44.128 45.100 -0.035 0.000 0.865 130 G HN 0.563 nan 8.290 nan 0.000 0.506 131 Q N -0.138 119.730 119.800 0.114 0.000 2.432 131 Q HA 0.398 4.738 4.340 -0.000 0.000 0.264 131 Q C 1.747 177.811 176.000 0.106 0.000 1.035 131 Q CA 0.271 56.127 55.803 0.088 0.000 0.908 131 Q CB 1.255 30.037 28.738 0.073 0.000 1.280 131 Q HN 0.933 nan 8.270 nan 0.000 0.455 132 A N 2.372 125.232 122.820 0.068 0.000 1.917 132 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 132 A C 2.067 179.680 177.584 0.048 0.000 1.182 132 A CA 2.402 54.472 52.037 0.056 0.000 0.633 132 A CB -0.930 18.091 19.000 0.034 0.000 0.819 132 A HN 0.872 nan 8.150 nan 0.000 0.448 133 T N 0.313 114.893 114.554 0.042 0.000 2.665 133 T HA -0.168 4.181 4.350 -0.000 0.000 0.268 133 T C 1.505 176.221 174.700 0.027 0.000 1.035 133 T CA 1.659 63.776 62.100 0.028 0.000 1.151 133 T CB -0.476 68.408 68.868 0.026 0.000 0.862 133 T HN 0.523 nan 8.240 nan 0.000 0.438 134 D N 0.705 121.144 120.400 0.065 0.000 2.144 134 D HA 0.031 4.671 4.640 -0.000 0.000 0.200 134 D C 2.129 178.395 176.300 -0.056 0.000 0.978 134 D CA 0.612 54.648 54.000 0.059 0.000 0.833 134 D CB -0.357 40.562 40.800 0.199 0.000 0.961 134 D HN 0.352 nan 8.370 nan 0.000 0.470 135 I N 0.982 121.577 120.570 0.043 0.000 2.208 135 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 135 I C 2.458 178.561 176.117 -0.024 0.000 1.097 135 I CA 1.186 62.501 61.300 0.026 0.000 1.363 135 I CB -0.081 37.990 38.000 0.118 0.000 1.051 135 I HN -0.062 nan 8.210 nan 0.000 0.413 136 E N 1.520 121.711 120.200 -0.015 0.000 2.058 136 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 136 E C 2.076 178.634 176.600 -0.071 0.000 0.997 136 E CA 1.708 58.089 56.400 -0.031 0.000 0.801 136 E CB -0.272 29.416 29.700 -0.020 0.000 0.746 136 E HN 0.449 nan 8.360 nan 0.000 0.450 137 I N 0.445 120.957 120.570 -0.097 0.000 2.163 137 I HA -0.326 3.843 4.170 -0.000 0.000 0.243 137 I C 2.471 178.408 176.117 -0.300 0.000 1.085 137 I CA 1.640 62.830 61.300 -0.183 0.000 1.347 137 I CB -0.512 37.373 38.000 -0.192 0.000 1.044 137 I HN 0.317 nan 8.210 nan 0.000 0.408 138 H N 0.292 119.184 119.070 -0.297 0.000 2.389 138 H HA -0.023 4.533 4.556 -0.000 0.000 0.299 138 H C 2.357 177.584 175.328 -0.167 0.000 1.081 138 H CA 1.427 57.294 56.048 -0.301 0.000 1.345 138 H CB -0.014 29.385 29.762 -0.605 0.000 1.393 138 H HN 0.382 nan 8.280 nan 0.000 0.520 139 A N 1.428 124.225 122.820 -0.039 0.000 1.898 139 A HA -0.171 4.149 4.320 -0.000 0.000 0.216 139 A C 2.402 179.957 177.584 -0.048 0.000 1.181 139 A CA 1.184 53.206 52.037 -0.025 0.000 0.620 139 A CB -0.188 18.803 19.000 -0.015 0.000 0.819 139 A HN 0.171 nan 8.150 nan 0.000 0.442 140 R N -0.061 120.397 120.500 -0.070 0.000 2.120 140 R HA -0.097 4.243 4.340 -0.000 0.000 0.234 140 R C 2.006 178.258 176.300 -0.080 0.000 1.123 140 R CA 1.614 57.672 56.100 -0.069 0.000 0.975 140 R CB -0.678 29.577 30.300 -0.075 0.000 0.866 140 R HN 0.751 nan 8.270 nan 0.000 0.446 141 E N 0.411 120.544 120.200 -0.111 0.000 2.107 141 E HA -0.061 4.289 4.350 -0.000 0.000 0.191 141 E C 1.797 178.352 176.600 -0.075 0.000 0.982 141 E CA 0.888 57.221 56.400 -0.111 0.000 0.809 141 E CB -0.300 29.297 29.700 -0.172 0.000 0.756 141 E HN 0.350 nan 8.360 nan 0.000 0.459 142 I N -0.037 120.499 120.570 -0.056 0.000 2.361 142 I HA -0.206 3.964 4.170 -0.000 0.000 0.251 142 I C 1.897 177.988 176.117 -0.043 0.000 1.133 142 I CA 0.870 62.146 61.300 -0.040 0.000 1.413 142 I CB 0.062 38.050 38.000 -0.019 0.000 1.073 142 I HN 0.224 nan 8.210 nan 0.000 0.424 143 L N 0.263 121.461 121.223 -0.042 0.000 2.056 143 L HA -0.193 4.147 4.340 -0.000 0.000 0.207 143 L C 2.532 179.379 176.870 -0.039 0.000 1.078 143 L CA 1.279 56.097 54.840 -0.036 0.000 0.749 143 L CB -0.601 41.438 42.059 -0.032 0.000 0.901 143 L HN 0.187 nan 8.230 nan 0.000 0.433 144 K N -0.236 120.136 120.400 -0.045 0.000 2.032 144 K HA -0.155 4.165 4.320 -0.000 0.000 0.209 144 K C 2.033 178.604 176.600 -0.048 0.000 1.048 144 K CA 1.319 57.579 56.287 -0.044 0.000 0.927 144 K CB -0.348 32.122 32.500 -0.050 0.000 0.712 144 K HN 0.100 nan 8.250 nan 0.000 0.441 145 V N 2.129 122.009 119.914 -0.058 0.000 2.287 145 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 145 V C 2.462 178.512 176.094 -0.075 0.000 1.053 145 V CA 1.972 64.228 62.300 -0.072 0.000 1.027 145 V CB -0.514 31.262 31.823 -0.079 0.000 0.646 145 V HN 0.387 nan 8.190 nan 0.000 0.447 146 K N 0.360 120.724 120.400 -0.060 0.000 2.034 146 K HA -0.222 4.098 4.320 -0.000 0.000 0.214 146 K C 2.167 178.747 176.600 -0.034 0.000 1.051 146 K CA 2.134 58.392 56.287 -0.049 0.000 0.931 146 K CB -0.821 31.657 32.500 -0.037 0.000 0.715 146 K HN 0.473 nan 8.250 nan 0.000 0.446 147 G N 0.960 109.743 108.800 -0.027 0.000 2.440 147 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.218 147 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.218 147 G C 1.586 176.479 174.900 -0.011 0.000 1.154 147 G CA 1.217 46.308 45.100 -0.015 0.000 0.767 147 G HN 0.410 nan 8.290 nan 0.000 0.552 148 R N -0.409 120.075 120.500 -0.026 0.000 2.092 148 R HA 0.035 4.375 4.340 -0.000 0.000 0.231 148 R C 2.443 178.736 176.300 -0.011 0.000 1.119 148 R CA 1.391 57.479 56.100 -0.020 0.000 0.970 148 R CB -0.333 29.945 30.300 -0.037 0.000 0.864 148 R HN 0.250 nan 8.270 nan 0.000 0.440 149 M N 0.808 120.375 119.600 -0.055 0.000 2.156 149 M HA -0.043 4.437 4.480 -0.000 0.000 0.264 149 M C 1.546 177.899 176.300 0.089 0.000 1.067 149 M CA 1.357 56.614 55.300 -0.072 0.000 1.131 149 M CB -1.177 31.290 32.600 -0.222 0.000 1.368 149 M HN 0.177 nan 8.290 nan 0.000 0.416 150 N N 0.855 119.585 118.700 0.051 0.000 2.104 150 N HA -0.159 4.581 4.740 -0.000 0.000 0.190 150 N C 1.625 177.184 175.510 0.083 0.000 1.024 150 N CA 1.271 54.367 53.050 0.076 0.000 0.853 150 N CB -0.302 38.212 38.487 0.044 0.000 1.008 150 N HN 0.510 nan 8.380 nan 0.000 0.424 151 E N 0.564 120.800 120.200 0.060 0.000 2.085 151 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 151 E C 2.020 178.661 176.600 0.069 0.000 0.994 151 E CA 0.717 57.146 56.400 0.048 0.000 0.801 151 E CB -0.121 29.598 29.700 0.031 0.000 0.743 151 E HN 0.314 nan 8.360 nan 0.000 0.453 152 L N -0.118 121.182 121.223 0.128 0.000 2.109 152 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 152 L C 2.505 179.493 176.870 0.197 0.000 1.086 152 L CA 0.498 55.441 54.840 0.171 0.000 0.760 152 L CB -0.159 42.048 42.059 0.246 0.000 0.910 152 L HN 0.201 nan 8.230 nan 0.000 0.437 153 M N 0.038 119.775 119.600 0.229 0.000 2.132 153 M HA -0.132 4.348 4.480 -0.000 0.000 0.263 153 M C 2.322 178.690 176.300 0.113 0.000 1.065 153 M CA 1.987 57.394 55.300 0.179 0.000 1.122 153 M CB -0.330 32.407 32.600 0.229 0.000 1.365 153 M HN 0.195 nan 8.290 nan 0.000 0.411 154 A N -0.238 122.628 122.820 0.078 0.000 1.908 154 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 154 A C 2.142 179.714 177.584 -0.020 0.000 1.181 154 A CA 1.908 53.957 52.037 0.020 0.000 0.627 154 A CB -1.227 17.780 19.000 0.012 0.000 0.818 154 A HN 0.579 nan 8.150 nan 0.000 0.445 155 L N -0.991 120.207 121.223 -0.042 0.000 2.046 155 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 155 L C 2.254 178.998 176.870 -0.211 0.000 1.077 155 L CA 2.548 57.303 54.840 -0.143 0.000 0.747 155 L CB -0.591 41.346 42.059 -0.203 0.000 0.896 155 L HN 0.547 nan 8.230 nan 0.000 0.432 156 H N -1.725 117.323 119.070 -0.037 0.000 2.436 156 H HA -0.041 4.515 4.556 -0.000 0.000 0.294 156 H C 2.102 177.397 175.328 -0.055 0.000 1.048 156 H CA 1.652 57.666 56.048 -0.058 0.000 1.353 156 H CB -0.036 29.666 29.762 -0.101 0.000 1.414 156 H HN 0.536 nan 8.280 nan 0.000 0.536 157 T N -4.164 110.422 114.554 0.053 0.000 3.035 157 T HA 0.176 4.526 4.350 -0.000 0.000 0.259 157 T C 2.004 176.664 174.700 -0.066 0.000 1.078 157 T CA 0.668 62.771 62.100 0.004 0.000 1.132 157 T CB 0.071 68.947 68.868 0.012 0.000 0.900 157 T HN 0.490 nan 8.240 nan 0.000 0.480 158 G N 0.961 109.718 108.800 -0.073 0.000 2.176 158 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.253 158 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.253 158 G C 0.036 174.866 174.900 -0.117 0.000 0.979 158 G CA -0.012 45.035 45.100 -0.089 0.000 0.641 158 G HN 0.647 nan 8.290 nan 0.000 0.530 159 Q N 1.129 120.837 119.800 -0.153 0.000 2.394 159 Q HA 0.485 4.825 4.340 -0.000 0.000 0.248 159 Q C 1.046 176.993 176.000 -0.088 0.000 0.992 159 Q CA 0.524 56.225 55.803 -0.171 0.000 0.888 159 Q CB 1.242 29.825 28.738 -0.259 0.000 1.257 159 Q HN 0.849 nan 8.270 nan 0.000 0.462 160 S N 0.452 116.110 115.700 -0.070 0.000 2.585 160 S HA 0.039 4.509 4.470 -0.000 0.000 0.273 160 S C 1.132 175.721 174.600 -0.018 0.000 1.339 160 S CA -0.672 57.505 58.200 -0.038 0.000 1.028 160 S CB 0.571 63.753 63.200 -0.030 0.000 0.906 160 S HN 0.599 nan 8.310 nan 0.000 0.528 161 L N 1.453 122.672 121.223 -0.007 0.000 2.043 161 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 161 L C 2.272 179.150 176.870 0.014 0.000 1.075 161 L CA 2.086 56.931 54.840 0.008 0.000 0.752 161 L CB -1.335 40.728 42.059 0.006 0.000 0.891 161 L HN 0.870 nan 8.230 nan 0.000 0.432 162 E N -0.907 119.297 120.200 0.006 0.000 2.058 162 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 162 E C 2.189 178.802 176.600 0.021 0.000 0.997 162 E CA 1.411 57.818 56.400 0.011 0.000 0.801 162 E CB -0.307 29.396 29.700 0.004 0.000 0.746 162 E HN 0.494 nan 8.360 nan 0.000 0.450 163 Q N 0.201 120.011 119.800 0.017 0.000 2.050 163 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 163 Q C 1.940 177.985 176.000 0.076 0.000 0.980 163 Q CA 1.255 57.078 55.803 0.032 0.000 0.840 163 Q CB -0.218 28.515 28.738 -0.007 0.000 0.898 163 Q HN 0.230 nan 8.270 nan 0.000 0.424 164 I N 0.786 121.401 120.570 0.074 0.000 2.163 164 I HA -0.264 3.906 4.170 -0.000 0.000 0.243 164 I C 2.032 178.204 176.117 0.092 0.000 1.085 164 I CA 1.654 63.027 61.300 0.122 0.000 1.347 164 I CB -1.254 36.809 38.000 0.106 0.000 1.044 164 I HN 0.386 nan 8.210 nan 0.000 0.408 165 E N 0.418 120.653 120.200 0.059 0.000 2.038 165 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 165 E C 2.354 178.979 176.600 0.042 0.000 1.000 165 E CA 1.207 57.632 56.400 0.042 0.000 0.803 165 E CB -0.182 29.534 29.700 0.027 0.000 0.750 165 E HN 0.431 nan 8.360 nan 0.000 0.448 166 R N 0.690 121.217 120.500 0.045 0.000 2.091 166 R HA -0.143 4.197 4.340 -0.000 0.000 0.238 166 R C 1.535 177.865 176.300 0.051 0.000 1.136 166 R CA 1.396 57.522 56.100 0.042 0.000 0.959 166 R CB -0.175 30.150 30.300 0.042 0.000 0.856 166 R HN 0.186 nan 8.270 nan 0.000 0.437 167 D N -0.709 119.738 120.400 0.077 0.000 2.347 167 D HA -0.051 4.589 4.640 -0.000 0.000 0.213 167 D C 1.387 177.706 176.300 0.032 0.000 0.985 167 D CA 1.154 55.198 54.000 0.073 0.000 0.879 167 D CB 0.254 41.143 40.800 0.148 0.000 0.919 167 D HN 0.362 nan 8.370 nan 0.000 0.526 168 T N -2.824 111.754 114.554 0.041 0.000 3.044 168 T HA 0.114 4.464 4.350 -0.000 0.000 0.260 168 T C 1.417 176.132 174.700 0.025 0.000 1.019 168 T CA -0.289 61.830 62.100 0.032 0.000 0.921 168 T CB 0.564 69.462 68.868 0.051 0.000 1.053 168 T HN -0.200 nan 8.240 nan 0.000 0.533 169 E N 1.830 122.041 120.200 0.018 0.000 2.171 169 E HA -0.010 4.340 4.350 -0.000 0.000 0.197 169 E C 0.787 177.387 176.600 -0.001 0.000 0.997 169 E CA 1.046 57.450 56.400 0.006 0.000 0.810 169 E CB 0.141 29.846 29.700 0.008 0.000 0.738 169 E HN 0.625 nan 8.360 nan 0.000 0.467 170 R N 0.376 120.879 120.500 0.005 0.000 2.837 170 R HA 0.208 4.548 4.340 -0.000 0.000 0.271 170 R C -0.852 175.446 176.300 -0.003 0.000 0.993 170 R CA -0.897 55.206 56.100 0.004 0.000 0.931 170 R CB 1.166 31.473 30.300 0.012 0.000 1.206 170 R HN -0.110 nan 8.270 nan 0.000 0.474 171 D N 1.593 121.988 120.400 -0.008 0.000 2.525 171 D HA -0.014 4.626 4.640 -0.000 0.000 0.235 171 D C -0.110 176.075 176.300 -0.192 0.000 1.137 171 D CA 0.729 54.658 54.000 -0.117 0.000 0.868 171 D CB 0.589 41.296 40.800 -0.154 0.000 1.180 171 D HN 0.168 nan 8.370 nan 0.000 0.465 172 R N 2.309 122.610 120.500 -0.332 0.000 2.483 172 R HA 0.355 4.695 4.340 -0.000 0.000 0.303 172 R C -1.698 174.365 176.300 -0.396 0.000 0.987 172 R CA -0.537 55.413 56.100 -0.249 0.000 0.881 172 R CB 0.155 30.354 30.300 -0.169 0.000 1.177 172 R HN 0.138 nan 8.270 nan 0.000 0.451 173 F N 4.719 124.634 119.950 -0.058 0.000 2.379 173 F HA 0.535 5.062 4.527 -0.000 0.000 0.332 173 F C -0.293 175.462 175.800 -0.075 0.000 1.096 173 F CA -0.620 57.343 58.000 -0.061 0.000 1.105 173 F CB 1.175 40.155 39.000 -0.033 0.000 1.189 173 F HN 0.244 nan 8.300 nan 0.000 0.515 174 L N 1.794 123.082 121.223 0.108 0.000 2.436 174 L HA 0.429 4.769 4.340 -0.000 0.000 0.268 174 L C -0.033 176.875 176.870 0.062 0.000 0.974 174 L CA -0.618 54.243 54.840 0.035 0.000 0.826 174 L CB 1.997 44.019 42.059 -0.061 0.000 1.291 174 L HN 0.668 nan 8.230 nan 0.000 0.406 175 S N 1.275 117.007 115.700 0.054 0.000 2.596 175 S HA 0.444 4.914 4.470 -0.000 0.000 0.260 175 S C 1.353 175.979 174.600 0.044 0.000 1.336 175 S CA 0.028 58.256 58.200 0.046 0.000 0.993 175 S CB 1.079 64.302 63.200 0.037 0.000 0.923 175 S HN 0.752 nan 8.310 nan 0.000 0.567 176 A N 1.150 123.996 122.820 0.044 0.000 1.902 176 A HA 0.085 4.405 4.320 -0.000 0.000 0.217 176 A C -0.296 177.317 177.584 0.048 0.000 1.181 176 A CA 1.405 53.471 52.037 0.047 0.000 0.623 176 A CB -2.159 16.871 19.000 0.049 0.000 0.818 176 A HN 0.736 nan 8.150 nan 0.000 0.443 177 P HA -0.123 nan 4.420 nan 0.000 0.217 177 P C 1.051 178.383 177.300 0.054 0.000 1.150 177 P CA 1.387 64.515 63.100 0.046 0.000 0.832 177 P CB -0.091 31.634 31.700 0.040 0.000 0.787 178 E N -0.323 119.909 120.200 0.054 0.000 2.110 178 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 178 E C 2.086 178.737 176.600 0.085 0.000 0.988 178 E CA 1.177 57.617 56.400 0.066 0.000 0.804 178 E CB -0.526 29.203 29.700 0.049 0.000 0.745 178 E HN 0.161 nan 8.360 nan 0.000 0.458 179 A N 0.763 123.620 122.820 0.061 0.000 1.969 179 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 179 A C 2.437 180.076 177.584 0.091 0.000 1.169 179 A CA 0.866 52.945 52.037 0.070 0.000 0.635 179 A CB -0.420 18.602 19.000 0.037 0.000 0.810 179 A HN 0.102 nan 8.150 nan 0.000 0.445 180 V N 0.055 120.010 119.914 0.067 0.000 2.261 180 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 180 V C 2.596 178.728 176.094 0.062 0.000 1.047 180 V CA 2.390 64.721 62.300 0.051 0.000 1.015 180 V CB -0.715 31.131 31.823 0.040 0.000 0.642 180 V HN 0.702 nan 8.190 nan 0.000 0.446 181 E N -0.343 119.904 120.200 0.078 0.000 2.160 181 E HA -0.260 4.090 4.350 -0.000 0.000 0.195 181 E C 1.977 178.633 176.600 0.093 0.000 0.991 181 E CA 1.528 57.972 56.400 0.073 0.000 0.810 181 E CB -0.456 29.291 29.700 0.079 0.000 0.742 181 E HN 0.685 nan 8.360 nan 0.000 0.466 182 Y N -0.718 119.584 120.300 0.004 0.000 2.516 182 Y HA 0.090 4.640 4.550 -0.000 0.000 0.291 182 Y C 1.493 177.391 175.900 -0.003 0.000 1.131 182 Y CA 1.505 59.607 58.100 0.003 0.000 1.281 182 Y CB 0.314 38.778 38.460 0.006 0.000 1.013 182 Y HN 0.196 nan 8.280 nan 0.000 0.554 183 G N -0.743 108.105 108.800 0.079 0.000 2.157 183 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.239 183 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.239 183 G C 0.917 175.853 174.900 0.061 0.000 0.982 183 G CA 0.378 45.488 45.100 0.015 0.000 0.650 183 G HN 0.317 nan 8.290 nan 0.000 0.527 184 L N -0.192 121.114 121.223 0.137 0.000 2.093 184 L HA 0.160 4.500 4.340 -0.000 0.000 0.208 184 L C 1.787 178.665 176.870 0.013 0.000 1.085 184 L CA 2.446 57.348 54.840 0.103 0.000 0.755 184 L CB -0.948 41.179 42.059 0.113 0.000 0.904 184 L HN 0.661 nan 8.230 nan 0.000 0.435 185 V N -5.434 114.479 119.914 -0.002 0.000 3.158 185 V HA 0.426 4.546 4.120 -0.000 0.000 0.311 185 V C 0.495 176.535 176.094 -0.089 0.000 1.181 185 V CA -0.854 61.404 62.300 -0.069 0.000 1.054 185 V CB 2.008 33.797 31.823 -0.057 0.000 1.085 185 V HN -0.037 nan 8.190 nan 0.000 0.446 186 D N 0.872 121.159 120.400 -0.187 0.000 2.240 186 D HA 0.174 4.814 4.640 -0.000 0.000 0.206 186 D C 0.839 177.075 176.300 -0.106 0.000 0.963 186 D CA 1.662 55.559 54.000 -0.172 0.000 0.863 186 D CB 0.901 41.535 40.800 -0.277 0.000 0.973 186 D HN 0.907 nan 8.370 nan 0.000 0.501 187 S N -0.717 114.930 115.700 -0.089 0.000 2.595 187 S HA 0.420 4.890 4.470 -0.000 0.000 0.270 187 S C -1.143 173.556 174.600 0.165 0.000 1.145 187 S CA -0.929 57.309 58.200 0.063 0.000 0.825 187 S CB 1.015 64.294 63.200 0.133 0.000 1.107 187 S HN -0.028 nan 8.310 nan 0.000 0.461 188 I N 1.560 122.223 120.570 0.156 0.000 2.365 188 I HA 0.328 4.498 4.170 -0.000 0.000 0.291 188 I C -0.314 175.903 176.117 0.166 0.000 1.004 188 I CA -0.740 60.648 61.300 0.146 0.000 1.311 188 I CB 1.140 39.188 38.000 0.079 0.000 1.401 188 I HN 0.540 nan 8.210 nan 0.000 0.491 189 L N 6.715 128.019 121.223 0.136 0.000 2.283 189 L HA 0.221 4.561 4.340 -0.000 0.000 0.287 189 L C 0.689 177.527 176.870 -0.053 0.000 1.073 189 L CA 0.221 55.050 54.840 -0.018 0.000 0.822 189 L CB 1.102 43.083 42.059 -0.130 0.000 1.186 189 L HN 0.797 nan 8.230 nan 0.000 0.436 190 T N 2.357 116.861 114.554 -0.084 0.000 3.044 190 T HA 0.194 4.544 4.350 -0.000 0.000 0.237 190 T C 0.272 174.712 174.700 -0.433 0.000 1.001 190 T CA 0.418 62.379 62.100 -0.231 0.000 1.160 190 T CB 0.189 68.936 68.868 -0.202 0.000 0.889 190 T HN 0.484 nan 8.240 nan 0.000 0.442 191 H N 1.040 120.100 119.070 -0.017 0.000 2.768 191 H HA 0.558 5.114 4.556 -0.000 0.000 0.371 191 H C -0.526 174.776 175.328 -0.043 0.000 1.151 191 H CA -0.957 55.078 56.048 -0.022 0.000 1.165 191 H CB 1.759 31.513 29.762 -0.013 0.000 1.722 191 H HN 0.002 nan 8.280 nan 0.000 0.543 192 R N 2.307 122.858 120.500 0.085 0.000 2.351 192 R HA 0.032 4.372 4.340 -0.000 0.000 0.318 192 R C -0.019 176.285 176.300 0.007 0.000 1.055 192 R CA -0.071 56.033 56.100 0.006 0.000 0.968 192 R CB -0.129 30.169 30.300 -0.003 0.000 0.974 192 R HN 0.488 nan 8.270 nan 0.000 0.439 193 N N 0.000 118.688 118.700 -0.019 0.000 1.763 193 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 193 N CA 0.000 53.042 53.050 -0.013 0.000 0.885 193 N CB 0.000 38.476 38.487 -0.018 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667