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_F DATA FIRST_RESID 2 DATA SEQUENCE LVPMVIXXXX 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 54.836 54.840 -0.006 0.000 0.813 2 L CB 0.000 42.062 42.059 0.006 0.000 0.961 3 V N 0.956 120.865 119.914 -0.008 0.000 2.348 3 V HA 0.552 4.673 4.120 0.001 0.000 0.270 3 V C -2.092 173.974 176.094 -0.046 0.000 1.037 3 V CA -1.418 60.866 62.300 -0.027 0.000 0.872 3 V CB -0.199 31.638 31.823 0.023 0.000 1.002 3 V HN 0.104 nan 8.190 nan 0.000 0.464 4 P HA 0.656 nan 4.420 nan 0.000 0.274 4 P C -0.566 176.707 177.300 -0.046 0.000 1.260 4 P CA -0.547 62.515 63.100 -0.063 0.000 0.793 4 P CB 0.553 32.204 31.700 -0.083 0.000 1.048 5 M N -1.075 118.514 119.600 -0.018 0.000 2.622 5 M HA 0.682 5.162 4.480 0.001 0.000 0.276 5 M C -1.168 175.154 176.300 0.036 0.000 1.265 5 M CA -1.243 54.069 55.300 0.020 0.000 0.850 5 M CB 1.561 34.178 32.600 0.027 0.000 1.720 5 M HN 0.082 nan 8.290 nan 0.000 0.465 6 V N 0.188 120.155 119.914 0.088 0.000 2.789 6 V HA 0.945 5.065 4.120 0.001 0.000 0.311 6 V C -1.342 174.839 176.094 0.145 0.000 1.073 6 V CA -0.373 61.981 62.300 0.090 0.000 0.921 6 V CB 1.715 33.576 31.823 0.062 0.000 1.009 6 V HN 1.191 nan 8.190 nan 0.000 0.426 16 S N 1.187 116.810 115.700 -0.127 0.000 2.562 16 S HA 0.914 5.384 4.470 0.001 0.000 0.275 16 S C -0.796 173.649 174.600 -0.258 0.000 1.281 16 S CA -0.163 57.992 58.200 -0.075 0.000 1.045 16 S CB 0.116 63.278 63.200 -0.064 0.000 0.962 16 S HN 0.569 nan 8.310 nan 0.000 0.503 17 F N 1.998 121.952 119.950 0.006 0.000 2.581 17 F HA 0.287 4.814 4.527 0.001 0.000 0.311 17 F C 0.082 175.883 175.800 0.001 0.000 1.113 17 F CA -1.084 56.922 58.000 0.010 0.000 0.935 17 F CB 1.631 40.644 39.000 0.021 0.000 1.232 17 F HN 0.687 nan 8.300 nan 0.000 0.445 18 D N 1.557 122.063 120.400 0.178 0.000 2.363 18 D HA 0.032 4.672 4.640 0.001 0.000 0.240 18 D C 1.323 177.661 176.300 0.064 0.000 1.236 18 D CA -0.196 53.860 54.000 0.093 0.000 0.927 18 D CB 0.803 41.651 40.800 0.079 0.000 1.150 18 D HN 0.482 nan 8.370 nan 0.000 0.458 19 I N 0.742 121.262 120.570 -0.084 0.000 2.185 19 I HA -0.293 3.878 4.170 0.001 0.000 0.246 19 I C 1.355 177.386 176.117 -0.144 0.000 1.088 19 I CA 1.671 62.853 61.300 -0.195 0.000 1.347 19 I CB -0.397 37.369 38.000 -0.391 0.000 1.041 19 I HN 0.497 nan 8.210 nan 0.000 0.415 20 Y N -0.006 120.341 120.300 0.077 0.000 2.337 20 Y HA -0.100 4.450 4.550 0.001 0.000 0.293 20 Y C 2.738 178.732 175.900 0.157 0.000 1.123 20 Y CA 1.175 59.359 58.100 0.141 0.000 1.201 20 Y CB -1.104 37.433 38.460 0.128 0.000 1.011 20 Y HN 0.139 nan 8.280 nan 0.000 0.545 21 S N 0.024 115.898 115.700 0.289 0.000 2.368 21 S HA -0.214 4.257 4.470 0.001 0.000 0.225 21 S C 2.034 176.731 174.600 0.162 0.000 1.030 21 S CA 1.386 59.758 58.200 0.287 0.000 0.999 21 S CB -0.313 63.126 63.200 0.399 0.000 0.844 21 S HN 0.268 nan 8.310 nan 0.000 0.459 22 R N 1.752 122.300 120.500 0.079 0.000 2.083 22 R HA 0.063 4.403 4.340 0.001 0.000 0.237 22 R C 1.964 178.236 176.300 -0.046 0.000 1.137 22 R CA 1.459 57.493 56.100 -0.109 0.000 0.951 22 R CB -1.086 29.184 30.300 -0.051 0.000 0.851 22 R HN 0.431 nan 8.270 nan 0.000 0.434 23 L N 0.207 121.480 121.223 0.083 0.000 2.362 23 L HA -0.076 4.265 4.340 0.001 0.000 0.219 23 L C 1.937 178.894 176.870 0.146 0.000 1.134 23 L CA 0.198 55.122 54.840 0.140 0.000 0.807 23 L CB -0.295 41.942 42.059 0.296 0.000 0.927 23 L HN 0.222 nan 8.230 nan 0.000 0.447 24 L N 0.372 121.689 121.223 0.156 0.000 2.141 24 L HA -0.188 4.153 4.340 0.001 0.000 0.209 24 L C 2.581 179.541 176.870 0.150 0.000 1.094 24 L CA 1.610 56.558 54.840 0.179 0.000 0.763 24 L CB -0.517 41.669 42.059 0.211 0.000 0.908 24 L HN 0.245 nan 8.230 nan 0.000 0.437 25 K N -1.367 119.060 120.400 0.045 0.000 2.362 25 K HA -0.081 4.240 4.320 0.001 0.000 0.200 25 K C 1.050 177.670 176.600 0.033 0.000 1.046 25 K CA 0.699 56.996 56.287 0.017 0.000 0.952 25 K CB -0.300 32.134 32.500 -0.110 0.000 0.753 25 K HN 0.304 nan 8.250 nan 0.000 0.466 26 E N 1.396 121.627 120.200 0.051 0.000 2.502 26 E HA 0.019 4.370 4.350 0.001 0.000 0.194 26 E C -0.128 176.553 176.600 0.135 0.000 1.062 26 E CA 0.015 56.457 56.400 0.071 0.000 0.867 26 E CB -0.137 29.597 29.700 0.056 0.000 0.888 26 E HN 0.280 nan 8.360 nan 0.000 0.510 27 R N -0.688 119.894 120.500 0.137 0.000 3.532 27 R HA -0.128 4.213 4.340 0.001 0.000 0.284 27 R C -0.684 175.734 176.300 0.197 0.000 1.140 27 R CA 0.294 56.484 56.100 0.149 0.000 0.768 27 R CB -2.396 27.973 30.300 0.114 0.000 1.252 27 R HN -0.081 nan 8.270 nan 0.000 0.454 28 V N 1.853 121.868 119.914 0.167 0.000 2.459 28 V HA 0.569 4.690 4.120 0.001 0.000 0.295 28 V C 0.540 176.637 176.094 0.006 0.000 1.029 28 V CA -0.481 61.886 62.300 0.111 0.000 0.874 28 V CB 2.076 33.943 31.823 0.074 0.000 0.985 28 V HN 0.153 nan 8.190 nan 0.000 0.438 29 I N 4.254 124.774 120.570 -0.083 0.000 2.608 29 I HA 0.522 4.692 4.170 0.001 0.000 0.295 29 I C -1.230 174.762 176.117 -0.208 0.000 1.049 29 I CA -0.445 60.824 61.300 -0.051 0.000 1.063 29 I CB 2.330 40.347 38.000 0.028 0.000 1.248 29 I HN 0.402 nan 8.210 nan 0.000 0.424 30 F N 5.460 125.471 119.950 0.102 0.000 2.458 30 F HA 0.498 5.026 4.527 0.001 0.000 0.336 30 F C -0.195 175.621 175.800 0.026 0.000 1.114 30 F CA -0.570 57.480 58.000 0.083 0.000 0.987 30 F CB 1.683 40.666 39.000 -0.028 0.000 1.130 30 F HN 0.204 nan 8.300 nan 0.000 0.458 31 L N 3.774 125.129 121.223 0.219 0.000 2.294 31 L HA 0.606 4.947 4.340 0.001 0.000 0.283 31 L C -1.010 175.950 176.870 0.149 0.000 1.015 31 L CA 0.116 55.041 54.840 0.141 0.000 0.831 31 L CB 0.733 42.858 42.059 0.111 0.000 1.217 31 L HN 0.620 nan 8.230 nan 0.000 0.420 32 T N 3.528 118.143 114.554 0.102 0.000 2.881 32 T HA 0.775 5.125 4.350 0.001 0.000 0.290 32 T C 0.000 174.733 174.700 0.055 0.000 1.000 32 T CA 0.146 62.296 62.100 0.082 0.000 0.978 32 T CB 1.710 70.608 68.868 0.051 0.000 0.997 32 T HN 1.060 nan 8.240 nan 0.000 0.443 33 G N 2.407 111.242 108.800 0.057 0.000 2.660 33 G HA2 -0.099 3.862 3.960 0.001 0.000 0.215 33 G HA3 -0.099 3.862 3.960 0.001 0.000 0.215 33 G C -0.512 174.418 174.900 0.050 0.000 1.345 33 G CA -0.676 44.452 45.100 0.048 0.000 0.877 33 G HN 0.854 nan 8.290 nan 0.000 0.549 34 Q N -0.657 119.170 119.800 0.045 0.000 2.300 34 Q HA 0.458 4.799 4.340 0.001 0.000 0.280 34 Q C 0.554 176.581 176.000 0.046 0.000 1.033 34 Q CA -0.026 55.804 55.803 0.045 0.000 0.903 34 Q CB 0.960 29.724 28.738 0.042 0.000 1.195 34 Q HN 0.972 nan 8.270 nan 0.000 0.386 35 V N 5.807 125.748 119.914 0.045 0.000 2.479 35 V HA 0.184 4.304 4.120 0.001 0.000 0.281 35 V C 0.083 176.199 176.094 0.036 0.000 1.031 35 V CA 0.389 62.715 62.300 0.043 0.000 1.038 35 V CB 0.147 31.996 31.823 0.044 0.000 0.981 35 V HN 0.855 nan 8.190 nan 0.000 0.478 36 E N 2.531 122.753 120.200 0.037 0.000 2.445 36 E HA 0.275 4.626 4.350 0.001 0.000 0.279 36 E C -0.388 176.220 176.600 0.013 0.000 1.018 36 E CA -0.899 55.520 56.400 0.032 0.000 0.816 36 E CB 1.444 31.177 29.700 0.054 0.000 1.356 36 E HN 0.419 nan 8.360 nan 0.000 0.462 37 D N 0.316 120.696 120.400 -0.033 0.000 2.116 37 D HA -0.167 4.473 4.640 0.001 0.000 0.193 37 D C 1.524 177.729 176.300 -0.159 0.000 0.998 37 D CA 1.804 55.724 54.000 -0.132 0.000 0.836 37 D CB -0.046 40.597 40.800 -0.261 0.000 0.951 37 D HN 0.435 nan 8.370 nan 0.000 0.449 38 H N -0.458 118.622 119.070 0.017 0.000 2.372 38 H HA -0.007 4.549 4.556 0.001 0.000 0.301 38 H C 2.117 177.455 175.328 0.017 0.000 1.065 38 H CA 1.435 57.492 56.048 0.016 0.000 1.364 38 H CB -0.096 29.674 29.762 0.013 0.000 1.406 38 H HN 0.137 nan 8.280 nan 0.000 0.521 39 M N 0.130 119.808 119.600 0.131 0.000 2.213 39 M HA 0.024 4.504 4.480 0.001 0.000 0.263 39 M C 2.279 178.613 176.300 0.056 0.000 1.062 39 M CA 1.941 57.287 55.300 0.077 0.000 1.105 39 M CB -0.450 32.185 32.600 0.059 0.000 1.385 39 M HN 0.129 nan 8.290 nan 0.000 0.417 40 A N 0.577 123.424 122.820 0.044 0.000 1.930 40 A HA -0.125 4.195 4.320 0.001 0.000 0.217 40 A C 2.246 179.850 177.584 0.033 0.000 1.175 40 A CA 1.851 53.910 52.037 0.036 0.000 0.627 40 A CB -1.094 17.921 19.000 0.024 0.000 0.815 40 A HN 0.647 nan 8.150 nan 0.000 0.443 41 N N 0.008 118.721 118.700 0.021 0.000 2.166 41 N HA -0.132 4.609 4.740 0.001 0.000 0.186 41 N C 1.558 177.097 175.510 0.048 0.000 1.019 41 N CA 1.486 54.552 53.050 0.025 0.000 0.856 41 N CB -0.473 38.022 38.487 0.013 0.000 0.993 41 N HN 0.354 nan 8.380 nan 0.000 0.426 42 L N 0.558 121.815 121.223 0.056 0.000 2.083 42 L HA 0.035 4.376 4.340 0.001 0.000 0.209 42 L C 2.118 179.023 176.870 0.057 0.000 1.083 42 L CA 1.045 55.917 54.840 0.054 0.000 0.752 42 L CB -0.295 41.793 42.059 0.048 0.000 0.899 42 L HN 0.173 nan 8.230 nan 0.000 0.433 43 I N -2.040 118.564 120.570 0.056 0.000 2.252 43 I HA -0.270 3.901 4.170 0.001 0.000 0.245 43 I C 2.295 178.452 176.117 0.067 0.000 1.102 43 I CA 0.916 62.252 61.300 0.061 0.000 1.385 43 I CB -0.328 37.707 38.000 0.058 0.000 1.064 43 I HN 0.015 nan 8.210 nan 0.000 0.414 44 V N 1.096 121.047 119.914 0.060 0.000 2.287 44 V HA -0.356 3.765 4.120 0.001 0.000 0.248 44 V C 2.711 178.854 176.094 0.082 0.000 1.053 44 V CA 2.205 64.543 62.300 0.063 0.000 1.027 44 V CB -1.092 30.759 31.823 0.046 0.000 0.646 44 V HN 0.522 nan 8.190 nan 0.000 0.447 45 A N -1.021 121.848 122.820 0.081 0.000 1.873 45 A HA -0.282 4.039 4.320 0.001 0.000 0.215 45 A C 2.170 179.841 177.584 0.146 0.000 1.186 45 A CA 1.927 54.023 52.037 0.099 0.000 0.616 45 A CB -0.528 18.515 19.000 0.072 0.000 0.823 45 A HN 0.619 nan 8.150 nan 0.000 0.442 46 Q N -0.946 118.934 119.800 0.132 0.000 2.096 46 Q HA -0.183 4.158 4.340 0.001 0.000 0.204 46 Q C 2.213 178.335 176.000 0.203 0.000 0.982 46 Q CA 1.897 57.812 55.803 0.187 0.000 0.850 46 Q CB -0.312 28.510 28.738 0.140 0.000 0.901 46 Q HN 0.719 nan 8.270 nan 0.000 0.422 47 M N -0.003 119.674 119.600 0.129 0.000 2.117 47 M HA -0.187 4.293 4.480 0.001 0.000 0.262 47 M C 2.091 178.449 176.300 0.096 0.000 1.065 47 M CA 1.394 56.748 55.300 0.091 0.000 1.114 47 M CB -0.218 32.419 32.600 0.062 0.000 1.361 47 M HN 0.232 nan 8.290 nan 0.000 0.408 48 L N -1.125 120.175 121.223 0.127 0.000 2.056 48 L HA -0.197 4.144 4.340 0.001 0.000 0.207 48 L C 2.504 179.451 176.870 0.128 0.000 1.078 48 L CA 1.124 56.039 54.840 0.125 0.000 0.749 48 L CB -0.739 41.401 42.059 0.136 0.000 0.901 48 L HN 0.215 nan 8.230 nan 0.000 0.433 49 F N 1.046 121.026 119.950 0.050 0.000 2.065 49 F HA -0.287 4.241 4.527 0.001 0.000 0.298 49 F C 2.225 178.050 175.800 0.041 0.000 1.112 49 F CA 1.750 59.780 58.000 0.050 0.000 1.212 49 F CB -0.324 38.712 39.000 0.061 0.000 0.975 49 F HN -0.127 nan 8.300 nan 0.000 0.476 50 L N 0.053 121.212 121.223 -0.107 0.000 2.046 50 L HA -0.213 4.128 4.340 0.001 0.000 0.208 50 L C 2.552 179.305 176.870 -0.195 0.000 1.077 50 L CA 1.872 56.587 54.840 -0.209 0.000 0.747 50 L CB -0.976 41.075 42.059 -0.012 0.000 0.896 50 L HN 0.291 nan 8.230 nan 0.000 0.432 51 E N 0.622 120.756 120.200 -0.110 0.000 2.070 51 E HA -0.301 4.050 4.350 0.001 0.000 0.197 51 E C 2.189 178.714 176.600 -0.124 0.000 1.004 51 E CA 1.562 57.901 56.400 -0.101 0.000 0.805 51 E CB -0.033 29.633 29.700 -0.058 0.000 0.744 51 E HN 0.464 nan 8.360 nan 0.000 0.451 52 A N 1.091 123.830 122.820 -0.136 0.000 1.933 52 A HA -0.199 4.122 4.320 0.001 0.000 0.218 52 A C 2.023 179.495 177.584 -0.187 0.000 1.175 52 A CA 1.528 53.488 52.037 -0.129 0.000 0.628 52 A CB -0.443 18.502 19.000 -0.092 0.000 0.814 52 A HN 0.265 nan 8.150 nan 0.000 0.444 53 E N -0.383 119.621 120.200 -0.328 0.000 2.072 53 E HA -0.099 4.251 4.350 0.001 0.000 0.191 53 E C 0.143 176.644 176.600 -0.166 0.000 0.985 53 E CA 0.842 57.063 56.400 -0.298 0.000 0.801 53 E CB -0.069 29.358 29.700 -0.456 0.000 0.750 53 E HN 0.547 nan 8.360 nan 0.000 0.452 54 N N -1.068 117.541 118.700 -0.152 0.000 2.752 54 N HA 0.084 4.824 4.740 0.001 0.000 0.268 54 N C -2.642 172.809 175.510 -0.098 0.000 1.190 54 N CA -1.134 51.855 53.050 -0.101 0.000 0.897 54 N CB 1.644 40.084 38.487 -0.078 0.000 1.515 54 N HN -0.279 nan 8.380 nan 0.000 0.567 55 P HA 0.123 nan 4.420 nan 0.000 0.241 55 P C 0.646 177.893 177.300 -0.087 0.000 1.191 55 P CA 0.607 63.652 63.100 -0.093 0.000 0.771 55 P CB 0.724 32.370 31.700 -0.090 0.000 0.929 56 E N 0.224 120.380 120.200 -0.074 0.000 2.122 56 E HA 0.038 4.389 4.350 0.001 0.000 0.190 56 E C 0.570 177.129 176.600 -0.068 0.000 0.977 56 E CA 0.755 57.116 56.400 -0.065 0.000 0.820 56 E CB -0.176 29.494 29.700 -0.049 0.000 0.770 56 E HN 0.358 nan 8.360 nan 0.000 0.462 57 K N 1.934 122.293 120.400 -0.068 0.000 2.174 57 K HA 0.127 4.448 4.320 0.001 0.000 0.275 57 K C -0.353 176.183 176.600 -0.106 0.000 1.015 57 K CA -0.586 55.665 56.287 -0.061 0.000 0.933 57 K CB 0.738 33.215 32.500 -0.037 0.000 1.025 57 K HN -0.112 nan 8.250 nan 0.000 0.463 58 D N 1.681 121.999 120.400 -0.136 0.000 2.400 58 D HA 0.100 4.740 4.640 0.001 0.000 0.238 58 D C 0.054 176.108 176.300 -0.410 0.000 1.157 58 D CA 0.345 54.168 54.000 -0.295 0.000 0.889 58 D CB 0.547 41.113 40.800 -0.389 0.000 1.199 58 D HN 0.256 nan 8.370 nan 0.000 0.436 59 I N 1.114 121.401 120.570 -0.472 0.000 2.530 59 I HA 0.249 4.420 4.170 0.001 0.000 0.297 59 I C -0.830 174.917 176.117 -0.616 0.000 1.011 59 I CA -0.901 60.169 61.300 -0.383 0.000 1.107 59 I CB 1.205 39.102 38.000 -0.172 0.000 1.285 59 I HN 0.176 nan 8.210 nan 0.000 0.436 60 Y N 5.705 125.970 120.300 -0.058 0.000 2.334 60 Y HA 0.478 5.029 4.550 0.001 0.000 0.336 60 Y C -0.471 175.342 175.900 -0.146 0.000 0.960 60 Y CA -0.759 57.269 58.100 -0.121 0.000 1.164 60 Y CB 1.547 39.928 38.460 -0.132 0.000 1.155 60 Y HN 0.300 nan 8.280 nan 0.000 0.478 61 L N 5.150 126.332 121.223 -0.068 0.000 2.277 61 L HA 0.487 4.827 4.340 0.001 0.000 0.284 61 L C -1.534 175.270 176.870 -0.110 0.000 1.028 61 L CA -0.740 54.062 54.840 -0.063 0.000 0.835 61 L CB -0.129 41.906 42.059 -0.040 0.000 1.215 61 L HN 0.462 nan 8.230 nan 0.000 0.425 62 Y N 5.361 125.596 120.300 -0.108 0.000 2.335 62 Y HA 0.474 5.025 4.550 0.001 0.000 0.331 62 Y C 0.167 176.113 175.900 0.077 0.000 1.094 62 Y CA 0.164 58.259 58.100 -0.009 0.000 1.253 62 Y CB 1.014 39.460 38.460 -0.022 0.000 1.203 62 Y HN 0.431 nan 8.280 nan 0.000 0.508 63 I N 3.929 124.639 120.570 0.232 0.000 2.418 63 I HA 0.244 4.414 4.170 0.001 0.000 0.287 63 I C -0.786 175.441 176.117 0.184 0.000 1.008 63 I CA -0.673 60.731 61.300 0.174 0.000 1.104 63 I CB 1.465 39.527 38.000 0.104 0.000 1.264 63 I HN 0.549 nan 8.210 nan 0.000 0.438 64 N N 4.631 123.434 118.700 0.171 0.000 2.609 64 N HA 0.402 5.142 4.740 0.001 0.000 0.268 64 N C -1.663 173.908 175.510 0.101 0.000 1.106 64 N CA -0.156 52.974 53.050 0.133 0.000 0.823 64 N CB 1.557 40.127 38.487 0.138 0.000 1.263 64 N HN 0.526 nan 8.380 nan 0.000 0.533 65 S N 3.234 118.985 115.700 0.084 0.000 2.543 65 S HA 0.549 5.019 4.470 0.001 0.000 0.271 65 S C -2.384 172.250 174.600 0.056 0.000 1.148 65 S CA -1.112 57.130 58.200 0.069 0.000 0.914 65 S CB 1.605 64.846 63.200 0.068 0.000 1.096 65 S HN 0.381 nan 8.310 nan 0.000 0.471 66 P HA 0.282 nan 4.420 nan 0.000 0.241 66 P C 0.853 178.172 177.300 0.032 0.000 1.191 66 P CA 1.036 64.167 63.100 0.051 0.000 0.771 66 P CB -0.087 31.649 31.700 0.060 0.000 0.929 67 G N -1.441 107.377 108.800 0.030 0.000 2.297 67 G HA2 0.357 4.317 3.960 0.001 0.000 0.209 67 G HA3 0.357 4.317 3.960 0.001 0.000 0.209 67 G C -0.465 174.458 174.900 0.038 0.000 1.267 67 G CA -0.257 44.854 45.100 0.019 0.000 1.127 67 G HN 0.547 nan 8.290 nan 0.000 0.498 68 G N -2.639 106.186 108.800 0.041 0.000 2.345 68 G HA2 0.542 4.502 3.960 0.001 0.000 0.285 68 G HA3 0.542 4.502 3.960 0.001 0.000 0.285 68 G C -1.020 173.893 174.900 0.022 0.000 1.297 68 G CA 0.450 45.572 45.100 0.035 0.000 0.875 68 G HN 1.717 nan 8.290 nan 0.000 0.506 69 V N 1.523 121.445 119.914 0.014 0.000 2.508 69 V HA 0.205 4.325 4.120 0.001 0.000 0.281 69 V C 1.868 177.948 176.094 -0.024 0.000 1.041 69 V CA 0.077 62.377 62.300 -0.001 0.000 1.016 69 V CB 0.930 32.755 31.823 0.004 0.000 0.984 69 V HN 0.633 nan 8.190 nan 0.000 0.478 70 I N 3.712 124.253 120.570 -0.048 0.000 2.127 70 I HA -0.238 3.932 4.170 0.001 0.000 0.241 70 I C 2.623 178.691 176.117 -0.082 0.000 1.075 70 I CA 2.095 63.336 61.300 -0.098 0.000 1.334 70 I CB -0.390 37.534 38.000 -0.127 0.000 1.040 70 I HN 0.936 nan 8.210 nan 0.000 0.405 71 T N -0.630 113.891 114.554 -0.054 0.000 2.746 71 T HA -0.129 4.221 4.350 0.001 0.000 0.267 71 T C 2.008 176.696 174.700 -0.021 0.000 1.039 71 T CA 1.011 63.088 62.100 -0.039 0.000 1.142 71 T CB -0.631 68.219 68.868 -0.031 0.000 0.866 71 T HN 0.357 nan 8.240 nan 0.000 0.444 72 A N 2.082 124.892 122.820 -0.018 0.000 1.883 72 A HA 0.185 4.505 4.320 0.001 0.000 0.217 72 A C 2.792 180.388 177.584 0.019 0.000 1.186 72 A CA 1.856 53.889 52.037 -0.007 0.000 0.624 72 A CB -1.711 17.286 19.000 -0.006 0.000 0.822 72 A HN 0.629 nan 8.150 nan 0.000 0.444 73 G N -1.081 107.730 108.800 0.019 0.000 2.442 73 G HA2 -0.219 3.741 3.960 0.001 0.000 0.219 73 G HA3 -0.219 3.741 3.960 0.001 0.000 0.219 73 G C 1.421 176.385 174.900 0.107 0.000 1.141 73 G CA 1.413 46.547 45.100 0.057 0.000 0.763 73 G HN 0.355 nan 8.290 nan 0.000 0.554 74 M N 1.807 121.441 119.600 0.057 0.000 2.319 74 M HA 0.006 4.487 4.480 0.001 0.000 0.265 74 M C 2.898 179.287 176.300 0.148 0.000 1.068 74 M CA 1.244 56.615 55.300 0.118 0.000 1.118 74 M CB -0.961 31.653 32.600 0.023 0.000 1.395 74 M HN 0.432 nan 8.290 nan 0.000 0.435 75 S N 0.973 116.721 115.700 0.079 0.000 2.359 75 S HA -0.158 4.312 4.470 0.001 0.000 0.224 75 S C 1.998 176.648 174.600 0.084 0.000 1.035 75 S CA 1.343 59.580 58.200 0.061 0.000 1.018 75 S CB -0.934 62.278 63.200 0.020 0.000 0.876 75 S HN 0.487 nan 8.310 nan 0.000 0.448 76 I N 0.364 120.993 120.570 0.099 0.000 2.127 76 I HA -0.158 4.012 4.170 0.001 0.000 0.241 76 I C 2.567 178.758 176.117 0.124 0.000 1.075 76 I CA 2.059 63.419 61.300 0.101 0.000 1.334 76 I CB -0.730 37.330 38.000 0.101 0.000 1.040 76 I HN 0.319 nan 8.210 nan 0.000 0.405 77 Y N 2.039 122.392 120.300 0.088 0.000 2.114 77 Y HA -0.362 4.189 4.550 0.001 0.000 0.282 77 Y C 2.213 178.168 175.900 0.091 0.000 1.165 77 Y CA 2.113 60.276 58.100 0.106 0.000 1.148 77 Y CB -0.282 38.319 38.460 0.236 0.000 0.972 77 Y HN 0.189 nan 8.280 nan 0.000 0.504 78 D N -1.118 119.400 120.400 0.197 0.000 2.183 78 D HA -0.109 4.532 4.640 0.001 0.000 0.203 78 D C 2.129 178.460 176.300 0.050 0.000 0.969 78 D CA 1.652 55.715 54.000 0.106 0.000 0.842 78 D CB -0.291 40.597 40.800 0.148 0.000 0.957 78 D HN 0.391 nan 8.370 nan 0.000 0.484 79 T N 0.585 115.171 114.554 0.054 0.000 2.777 79 T HA -0.088 4.262 4.350 0.001 0.000 0.266 79 T C 2.115 176.855 174.700 0.065 0.000 1.040 79 T CA 0.783 62.938 62.100 0.092 0.000 1.141 79 T CB -0.086 68.825 68.868 0.071 0.000 0.868 79 T HN 0.134 nan 8.240 nan 0.000 0.444 80 M N 0.832 120.411 119.600 -0.034 0.000 2.108 80 M HA -0.151 4.329 4.480 0.001 0.000 0.261 80 M C 2.526 178.749 176.300 -0.129 0.000 1.066 80 M CA 1.415 56.653 55.300 -0.103 0.000 1.107 80 M CB -0.280 32.211 32.600 -0.182 0.000 1.356 80 M HN 0.104 nan 8.290 nan 0.000 0.406 81 Q N -0.804 118.893 119.800 -0.172 0.000 2.137 81 Q HA -0.054 4.287 4.340 0.001 0.000 0.198 81 Q C 1.896 177.890 176.000 -0.011 0.000 0.960 81 Q CA 1.342 57.067 55.803 -0.129 0.000 0.847 81 Q CB -0.729 27.902 28.738 -0.179 0.000 0.915 81 Q HN 0.543 nan 8.270 nan 0.000 0.448 82 F N 2.336 122.235 119.950 -0.085 0.000 2.163 82 F HA 0.004 4.531 4.527 0.001 0.000 0.297 82 F C 1.189 176.960 175.800 -0.047 0.000 1.094 82 F CA 0.030 58.001 58.000 -0.049 0.000 1.290 82 F CB -0.011 38.973 39.000 -0.027 0.000 1.017 82 F HN 0.008 nan 8.300 nan 0.000 0.483 83 I N -0.256 120.248 120.570 -0.110 0.000 2.836 83 I HA 0.028 4.199 4.170 0.001 0.000 0.285 83 I C 1.212 177.183 176.117 -0.243 0.000 1.174 83 I CA -0.526 60.646 61.300 -0.213 0.000 1.405 83 I CB 0.727 38.702 38.000 -0.041 0.000 1.385 83 I HN 0.083 nan 8.210 nan 0.000 0.594 84 K N 2.524 122.783 120.400 -0.235 0.000 2.025 84 K HA 0.069 4.390 4.320 0.001 0.000 0.207 84 K C -1.494 175.022 176.600 -0.139 0.000 1.049 84 K CA 0.627 56.803 56.287 -0.184 0.000 0.933 84 K CB -1.612 30.791 32.500 -0.161 0.000 0.714 84 K HN 0.563 nan 8.250 nan 0.000 0.438 85 P HA -0.008 nan 4.420 nan 0.000 0.269 85 P C -0.763 176.459 177.300 -0.130 0.000 1.209 85 P CA 0.201 63.228 63.100 -0.123 0.000 0.776 85 P CB 0.288 31.914 31.700 -0.124 0.000 0.876 86 D N 0.821 121.142 120.400 -0.132 0.000 2.455 86 D HA 0.074 4.715 4.640 0.001 0.000 0.241 86 D C -0.146 176.047 176.300 -0.178 0.000 1.138 86 D CA 0.356 54.272 54.000 -0.139 0.000 0.877 86 D CB 0.298 41.022 40.800 -0.127 0.000 1.187 86 D HN -0.036 nan 8.370 nan 0.000 0.451 87 V N 2.148 121.965 119.914 -0.162 0.000 2.347 87 V HA 0.189 4.309 4.120 0.001 0.000 0.280 87 V C 0.476 176.470 176.094 -0.166 0.000 1.021 87 V CA -0.636 61.557 62.300 -0.179 0.000 0.847 87 V CB 1.398 33.139 31.823 -0.137 0.000 0.990 87 V HN 0.468 nan 8.190 nan 0.000 0.444 88 S N 4.398 119.973 115.700 -0.208 0.000 2.499 88 S HA 0.585 5.056 4.470 0.001 0.000 0.279 88 S C 0.213 174.797 174.600 -0.027 0.000 1.219 88 S CA -0.413 57.740 58.200 -0.077 0.000 1.062 88 S CB 0.696 63.892 63.200 -0.007 0.000 0.978 88 S HN 0.949 nan 8.310 nan 0.000 0.489 89 T N 2.578 117.130 114.554 -0.003 0.000 2.888 89 T HA 0.755 5.105 4.350 0.001 0.000 0.284 89 T C -0.563 174.156 174.700 0.032 0.000 1.017 89 T CA -0.733 61.350 62.100 -0.028 0.000 1.022 89 T CB 0.873 69.710 68.868 -0.051 0.000 1.013 89 T HN 0.453 nan 8.240 nan 0.000 0.465 90 I N 1.674 122.205 120.570 -0.066 0.000 2.534 90 I HA 0.328 4.498 4.170 0.001 0.000 0.286 90 I C -0.186 175.948 176.117 0.028 0.000 1.094 90 I CA -0.637 60.632 61.300 -0.053 0.000 1.055 90 I CB 1.755 39.491 38.000 -0.440 0.000 1.225 90 I HN 0.909 nan 8.210 nan 0.000 0.435 91 C N 8.898 128.255 119.300 0.095 0.000 2.415 91 C HA 0.759 5.220 4.460 0.001 0.000 0.369 91 C C 0.277 175.362 174.990 0.158 0.000 1.279 91 C CA -0.538 58.552 59.018 0.120 0.000 1.886 91 C CB -0.747 27.047 27.740 0.091 0.000 2.468 91 C HN 0.797 nan 8.230 nan 0.000 0.553 92 M N 6.530 126.247 119.600 0.195 0.000 2.321 92 M HA 0.669 5.150 4.480 0.001 0.000 0.315 92 M C 0.600 176.980 176.300 0.133 0.000 1.052 92 M CA 0.396 55.802 55.300 0.177 0.000 0.936 92 M CB 1.625 34.364 32.600 0.231 0.000 1.639 92 M HN 1.017 nan 8.290 nan 0.000 0.433 93 G N 2.907 111.766 108.800 0.098 0.000 4.163 93 G HA2 -0.262 3.698 3.960 0.001 0.000 0.300 93 G HA3 -0.262 3.698 3.960 0.001 0.000 0.300 93 G C -0.364 174.585 174.900 0.080 0.000 1.488 93 G CA 0.646 45.794 45.100 0.080 0.000 1.052 93 G HN 1.230 nan 8.290 nan 0.000 0.687 94 Q N -0.818 119.034 119.800 0.087 0.000 2.482 94 Q HA 0.749 5.090 4.340 0.001 0.000 0.286 94 Q C -0.977 175.072 176.000 0.081 0.000 1.007 94 Q CA -0.464 55.391 55.803 0.087 0.000 0.801 94 Q CB 2.035 30.830 28.738 0.094 0.000 1.455 94 Q HN 1.980 nan 8.270 nan 0.000 0.398 95 A N 0.834 123.693 122.820 0.065 0.000 2.466 95 A HA 0.799 5.119 4.320 0.001 0.000 0.291 95 A C -1.077 176.513 177.584 0.009 0.000 1.234 95 A CA -0.171 51.894 52.037 0.046 0.000 0.752 95 A CB 1.001 20.029 19.000 0.046 0.000 1.153 95 A HN 0.843 nan 8.150 nan 0.000 0.458 96 A N 2.102 124.915 122.820 -0.011 0.000 2.318 96 A HA 0.832 5.152 4.320 0.001 0.000 0.324 96 A C 0.841 178.330 177.584 -0.158 0.000 1.170 96 A CA 0.408 52.387 52.037 -0.096 0.000 0.810 96 A CB 0.790 19.755 19.000 -0.060 0.000 1.198 96 A HN 2.395 nan 8.150 nan 0.000 0.484 97 S N 1.377 116.895 115.700 -0.303 0.000 4.150 97 S HA -0.355 4.116 4.470 0.001 0.000 0.575 97 S C 1.620 176.171 174.600 -0.083 0.000 1.878 97 S CA 2.526 60.521 58.200 -0.342 0.000 4.245 97 S CB -1.348 61.506 63.200 -0.577 0.000 0.231 97 S HN 1.706 nan 8.310 nan 0.000 0.469 98 M N 2.479 122.056 119.600 -0.038 0.000 2.202 98 M HA 0.112 4.593 4.480 0.001 0.000 0.262 98 M C 1.955 178.313 176.300 0.096 0.000 1.063 98 M CA 2.727 58.046 55.300 0.031 0.000 1.097 98 M CB -1.314 31.294 32.600 0.013 0.000 1.382 98 M HN 0.621 nan 8.290 nan 0.000 0.413 99 G N -0.954 107.877 108.800 0.052 0.000 2.418 99 G HA2 -0.134 3.826 3.960 0.001 0.000 0.217 99 G HA3 -0.134 3.826 3.960 0.001 0.000 0.217 99 G C 1.553 176.490 174.900 0.062 0.000 1.158 99 G CA 0.986 46.123 45.100 0.062 0.000 0.771 99 G HN 0.643 nan 8.290 nan 0.000 0.545 100 A N 0.233 123.076 122.820 0.039 0.000 1.933 100 A HA 0.087 4.408 4.320 0.001 0.000 0.218 100 A C 2.172 179.792 177.584 0.060 0.000 1.175 100 A CA 1.501 53.555 52.037 0.028 0.000 0.628 100 A CB -0.535 18.455 19.000 -0.016 0.000 0.814 100 A HN 0.388 nan 8.150 nan 0.000 0.444 101 F N 0.496 120.421 119.950 -0.041 0.000 2.102 101 F HA -0.129 4.399 4.527 0.001 0.000 0.298 101 F C 1.907 177.697 175.800 -0.016 0.000 1.105 101 F CA 1.749 59.729 58.000 -0.034 0.000 1.239 101 F CB -0.134 38.837 39.000 -0.048 0.000 0.991 101 F HN 0.131 nan 8.300 nan 0.000 0.474 102 L N -0.485 120.830 121.223 0.154 0.000 2.156 102 L HA -0.159 4.182 4.340 0.001 0.000 0.208 102 L C 2.340 179.182 176.870 -0.046 0.000 1.095 102 L CA 0.561 55.444 54.840 0.072 0.000 0.770 102 L CB -0.688 41.450 42.059 0.131 0.000 0.914 102 L HN 0.286 nan 8.230 nan 0.000 0.439 103 L N -0.415 120.790 121.223 -0.030 0.000 2.012 103 L HA -0.222 4.119 4.340 0.001 0.000 0.210 103 L C 2.467 179.268 176.870 -0.114 0.000 1.073 103 L CA 2.248 57.059 54.840 -0.049 0.000 0.748 103 L CB -0.789 41.264 42.059 -0.009 0.000 0.891 103 L HN 0.084 nan 8.230 nan 0.000 0.431 104 T N -1.253 113.207 114.554 -0.156 0.000 3.085 104 T HA 0.050 4.400 4.350 0.001 0.000 0.263 104 T C 1.577 176.061 174.700 -0.361 0.000 1.127 104 T CA 0.812 62.802 62.100 -0.183 0.000 1.103 104 T CB -0.255 68.542 68.868 -0.118 0.000 0.921 104 T HN 0.515 nan 8.240 nan 0.000 0.510 105 A N 0.370 122.875 122.820 -0.523 0.000 2.208 105 A HA 0.499 4.819 4.320 0.001 0.000 0.209 105 A C 1.426 178.771 177.584 -0.399 0.000 1.161 105 A CA 0.362 51.923 52.037 -0.793 0.000 0.782 105 A CB -0.732 17.998 19.000 -0.449 0.000 0.816 105 A HN 0.552 nan 8.150 nan 0.000 0.477 106 G N -0.705 107.951 108.800 -0.239 0.000 2.732 106 G HA2 0.430 4.391 3.960 0.001 0.000 0.244 106 G HA3 0.430 4.391 3.960 0.001 0.000 0.244 106 G C 0.444 175.275 174.900 -0.115 0.000 1.226 106 G CA 0.066 45.072 45.100 -0.158 0.000 0.860 106 G HN 0.830 nan 8.290 nan 0.000 0.583 107 A N 0.158 122.913 122.820 -0.107 0.000 2.462 107 A HA 0.464 4.785 4.320 0.001 0.000 0.243 107 A C 0.755 178.288 177.584 -0.085 0.000 1.076 107 A CA -0.138 51.849 52.037 -0.083 0.000 0.773 107 A CB 0.295 19.240 19.000 -0.092 0.000 1.010 107 A HN 0.691 nan 8.150 nan 0.000 0.493 108 K N 1.292 121.655 120.400 -0.061 0.000 2.451 108 K HA 0.377 4.698 4.320 0.001 0.000 0.280 108 K C 1.191 177.734 176.600 -0.094 0.000 1.020 108 K CA 1.484 57.729 56.287 -0.070 0.000 1.008 108 K CB -0.152 32.318 32.500 -0.051 0.000 0.917 108 K HN 1.763 nan 8.250 nan 0.000 0.478 109 G N 3.877 112.595 108.800 -0.135 0.000 2.199 109 G HA2 -0.289 3.671 3.960 0.001 0.000 0.254 109 G HA3 -0.289 3.671 3.960 0.001 0.000 0.254 109 G C 0.302 175.058 174.900 -0.239 0.000 0.982 109 G CA 0.560 45.569 45.100 -0.152 0.000 0.632 109 G HN 0.615 nan 8.290 nan 0.000 0.529 110 K N -0.036 120.205 120.400 -0.265 0.000 2.564 110 K HA 0.257 4.578 4.320 0.001 0.000 0.205 110 K C 0.575 176.905 176.600 -0.450 0.000 1.053 110 K CA -0.363 55.763 56.287 -0.268 0.000 1.072 110 K CB 0.798 33.274 32.500 -0.039 0.000 0.822 110 K HN 0.271 nan 8.250 nan 0.000 0.497 111 R N 0.616 120.730 120.500 -0.643 0.000 2.393 111 R HA 0.457 4.798 4.340 0.001 0.000 0.310 111 R C -0.971 174.932 176.300 -0.661 0.000 0.968 111 R CA -0.445 55.385 56.100 -0.450 0.000 0.867 111 R CB 0.847 30.997 30.300 -0.249 0.000 1.124 111 R HN -0.116 nan 8.270 nan 0.000 0.450 112 F N 0.694 120.624 119.950 -0.033 0.000 2.578 112 F HA 0.407 4.934 4.527 0.001 0.000 0.311 112 F C -0.213 175.578 175.800 -0.015 0.000 1.094 112 F CA -0.817 57.169 58.000 -0.023 0.000 0.923 112 F CB 1.643 40.623 39.000 -0.034 0.000 1.230 112 F HN 0.371 nan 8.300 nan 0.000 0.450 113 C N 3.132 122.551 119.300 0.198 0.000 2.358 113 C HA 0.651 5.112 4.460 0.001 0.000 0.342 113 C C 0.286 175.353 174.990 0.129 0.000 1.234 113 C CA -0.887 58.211 59.018 0.134 0.000 1.969 113 C CB 0.850 28.645 27.740 0.092 0.000 2.346 113 C HN 0.616 nan 8.230 nan 0.000 0.525 114 L N 3.972 125.255 121.223 0.101 0.000 2.453 114 L HA 0.239 4.580 4.340 0.001 0.000 0.261 114 L C -1.340 175.558 176.870 0.046 0.000 1.179 114 L CA -1.118 53.760 54.840 0.063 0.000 0.813 114 L CB 0.665 42.767 42.059 0.072 0.000 1.110 114 L HN 0.461 nan 8.230 nan 0.000 0.466 115 P HA -0.100 nan 4.420 nan 0.000 0.218 115 P C 0.395 177.708 177.300 0.023 0.000 1.148 115 P CA 1.253 64.360 63.100 0.013 0.000 0.822 115 P CB 0.199 31.888 31.700 -0.018 0.000 0.784 116 N N -1.284 117.430 118.700 0.024 0.000 2.214 116 N HA 0.061 4.802 4.740 0.001 0.000 0.214 116 N C 0.110 175.644 175.510 0.039 0.000 1.132 116 N CA 0.169 53.236 53.050 0.027 0.000 0.856 116 N CB 0.159 38.657 38.487 0.019 0.000 1.020 116 N HN 0.194 nan 8.380 nan 0.000 0.509 117 S N 1.245 116.976 115.700 0.052 0.000 2.603 117 S HA 0.439 4.909 4.470 0.001 0.000 0.268 117 S C 0.406 175.044 174.600 0.064 0.000 1.317 117 S CA -0.681 57.557 58.200 0.064 0.000 1.012 117 S CB 1.405 64.652 63.200 0.079 0.000 0.926 117 S HN 0.386 nan 8.310 nan 0.000 0.539 118 R N -0.472 120.074 120.500 0.076 0.000 2.807 118 R HA 0.809 5.150 4.340 0.001 0.000 0.276 118 R C -1.799 174.561 176.300 0.099 0.000 0.979 118 R CA -1.040 55.116 56.100 0.094 0.000 0.928 118 R CB 1.401 31.771 30.300 0.116 0.000 1.191 118 R HN 0.442 nan 8.270 nan 0.000 0.471 119 V N 3.237 123.203 119.914 0.087 0.000 2.715 119 V HA 0.579 4.699 4.120 0.001 0.000 0.310 119 V C -0.358 175.731 176.094 -0.009 0.000 1.054 119 V CA -0.877 61.443 62.300 0.033 0.000 0.928 119 V CB 1.821 33.647 31.823 0.005 0.000 1.007 119 V HN 0.814 nan 8.190 nan 0.000 0.437 120 M N 6.338 125.871 119.600 -0.111 0.000 2.446 120 M HA 0.674 5.155 4.480 0.001 0.000 0.294 120 M C -1.734 174.368 176.300 -0.330 0.000 1.158 120 M CA -0.512 54.588 55.300 -0.333 0.000 0.899 120 M CB 2.051 34.314 32.600 -0.562 0.000 1.687 120 M HN 0.775 nan 8.290 nan 0.000 0.455 121 I N 1.763 122.125 120.570 -0.347 0.000 2.785 121 I HA 0.781 4.952 4.170 0.001 0.000 0.302 121 I C -1.099 174.902 176.117 -0.192 0.000 1.069 121 I CA -0.569 60.574 61.300 -0.261 0.000 1.045 121 I CB 2.564 40.470 38.000 -0.156 0.000 1.236 121 I HN 0.914 nan 8.210 nan 0.000 0.429 122 H N 1.823 120.831 119.070 -0.103 0.000 2.987 122 H HA 0.343 4.900 4.556 0.001 0.000 0.316 122 H C -1.919 173.374 175.328 -0.058 0.000 1.380 122 H CA -1.157 54.837 56.048 -0.091 0.000 1.160 122 H CB 1.305 31.000 29.762 -0.111 0.000 1.865 122 H HN 0.823 nan 8.280 nan 0.000 0.521 123 Q N 0.570 120.444 119.800 0.124 0.000 2.316 123 Q HA 0.514 4.855 4.340 0.001 0.000 0.215 123 Q C -2.624 173.364 176.000 -0.020 0.000 1.020 123 Q CA -1.890 53.936 55.803 0.037 0.000 0.970 123 Q CB 0.465 29.195 28.738 -0.012 0.000 1.187 123 Q HN 0.323 nan 8.270 nan 0.000 0.546 124 P HA 0.100 nan 4.420 nan 0.000 0.269 124 P C -1.253 175.984 177.300 -0.104 0.000 1.215 124 P CA 0.020 63.084 63.100 -0.060 0.000 0.780 124 P CB 0.435 32.104 31.700 -0.052 0.000 0.898 125 L N 1.531 122.691 121.223 -0.105 0.000 2.354 125 L HA 0.883 5.223 4.340 0.001 0.000 0.269 125 L C 0.750 177.596 176.870 -0.041 0.000 1.005 125 L CA 0.077 54.861 54.840 -0.093 0.000 0.819 125 L CB 2.213 44.195 42.059 -0.127 0.000 1.311 125 L HN 0.563 nan 8.230 nan 0.000 0.423 126 G N -0.044 108.743 108.800 -0.021 0.000 2.619 126 G HA2 0.746 4.707 3.960 0.001 0.000 0.305 126 G HA3 0.746 4.707 3.960 0.001 0.000 0.305 126 G C -1.468 173.447 174.900 0.025 0.000 1.330 126 G CA -0.177 44.929 45.100 0.010 0.000 0.789 126 G HN 0.844 nan 8.290 nan 0.000 0.487 127 G N -1.730 107.104 108.800 0.057 0.000 2.658 127 G HA2 0.616 4.577 3.960 0.001 0.000 0.301 127 G HA3 0.616 4.577 3.960 0.001 0.000 0.301 127 G C -2.324 172.645 174.900 0.115 0.000 1.481 127 G CA -0.358 44.778 45.100 0.060 0.000 0.931 127 G HN 1.271 nan 8.290 nan 0.000 0.573 128 Y N 0.415 120.681 120.300 -0.058 0.000 2.588 128 Y HA 0.792 5.342 4.550 0.001 0.000 0.343 128 Y C -0.944 174.901 175.900 -0.092 0.000 1.065 128 Y CA -0.948 57.084 58.100 -0.113 0.000 1.038 128 Y CB 2.778 41.141 38.460 -0.163 0.000 1.297 128 Y HN 0.652 nan 8.280 nan 0.000 0.467 129 Q N 1.814 121.037 119.800 -0.962 0.000 2.289 129 Q HA 0.727 5.068 4.340 0.001 0.000 0.270 129 Q C -0.814 174.699 176.000 -0.812 0.000 1.038 129 Q CA -0.041 55.412 55.803 -0.584 0.000 0.812 129 Q CB 2.393 30.896 28.738 -0.392 0.000 1.300 129 Q HN 1.100 nan 8.270 nan 0.000 0.427 130 G N 1.363 109.974 108.800 -0.316 0.000 2.333 130 G HA2 0.082 4.042 3.960 0.001 0.000 0.288 130 G HA3 0.082 4.042 3.960 0.001 0.000 0.288 130 G C -1.440 173.480 174.900 0.033 0.000 1.286 130 G CA -0.946 44.075 45.100 -0.132 0.000 0.865 130 G HN 0.467 nan 8.290 nan 0.000 0.506 131 Q N -0.192 119.655 119.800 0.079 0.000 2.421 131 Q HA 0.436 4.776 4.340 0.001 0.000 0.255 131 Q C 1.690 177.748 176.000 0.098 0.000 1.013 131 Q CA 0.206 56.051 55.803 0.070 0.000 0.895 131 Q CB 1.453 30.230 28.738 0.065 0.000 1.271 131 Q HN 0.897 nan 8.270 nan 0.000 0.460 132 A N 2.244 125.102 122.820 0.065 0.000 1.948 132 A HA -0.217 4.104 4.320 0.001 0.000 0.220 132 A C 2.021 179.641 177.584 0.061 0.000 1.177 132 A CA 2.291 54.365 52.037 0.061 0.000 0.636 132 A CB -0.711 18.312 19.000 0.037 0.000 0.815 132 A HN 0.851 nan 8.150 nan 0.000 0.449 133 T N 0.218 114.805 114.554 0.055 0.000 2.684 133 T HA -0.146 4.205 4.350 0.001 0.000 0.267 133 T C 1.506 176.239 174.700 0.056 0.000 1.036 133 T CA 1.622 63.749 62.100 0.044 0.000 1.148 133 T CB -0.407 68.484 68.868 0.037 0.000 0.863 133 T HN 0.511 nan 8.240 nan 0.000 0.436 134 D N 0.689 121.150 120.400 0.102 0.000 2.144 134 D HA 0.044 4.685 4.640 0.001 0.000 0.200 134 D C 2.120 178.450 176.300 0.051 0.000 0.978 134 D CA 0.563 54.640 54.000 0.130 0.000 0.833 134 D CB -0.357 40.605 40.800 0.270 0.000 0.961 134 D HN 0.342 nan 8.370 nan 0.000 0.470 135 I N 1.234 121.886 120.570 0.138 0.000 2.151 135 I HA -0.254 3.916 4.170 0.001 0.000 0.243 135 I C 2.513 178.644 176.117 0.024 0.000 1.080 135 I CA 1.229 62.595 61.300 0.110 0.000 1.339 135 I CB -0.095 37.992 38.000 0.146 0.000 1.039 135 I HN -0.002 nan 8.210 nan 0.000 0.409 136 E N 1.051 121.264 120.200 0.022 0.000 2.051 136 E HA -0.219 4.131 4.350 0.001 0.000 0.192 136 E C 2.363 178.939 176.600 -0.041 0.000 0.991 136 E CA 1.424 57.821 56.400 -0.004 0.000 0.799 136 E CB -0.065 29.635 29.700 0.000 0.000 0.748 136 E HN 0.472 nan 8.360 nan 0.000 0.449 137 I N 0.720 121.256 120.570 -0.057 0.000 2.151 137 I HA -0.332 3.839 4.170 0.001 0.000 0.243 137 I C 2.515 178.484 176.117 -0.246 0.000 1.080 137 I CA 1.373 62.589 61.300 -0.140 0.000 1.339 137 I CB -0.457 37.458 38.000 -0.142 0.000 1.039 137 I HN 0.239 nan 8.210 nan 0.000 0.409 138 H N 0.125 119.027 119.070 -0.281 0.000 2.395 138 H HA 0.008 4.564 4.556 0.001 0.000 0.299 138 H C 2.350 177.577 175.328 -0.168 0.000 1.070 138 H CA 1.315 57.179 56.048 -0.306 0.000 1.356 138 H CB 0.059 29.444 29.762 -0.629 0.000 1.401 138 H HN 0.372 nan 8.280 nan 0.000 0.524 139 A N 1.337 124.143 122.820 -0.024 0.000 1.898 139 A HA -0.180 4.140 4.320 0.001 0.000 0.216 139 A C 2.432 179.990 177.584 -0.042 0.000 1.181 139 A CA 1.400 53.428 52.037 -0.016 0.000 0.620 139 A CB -0.497 18.502 19.000 -0.002 0.000 0.819 139 A HN 0.271 nan 8.150 nan 0.000 0.442 140 R N -0.387 120.076 120.500 -0.063 0.000 2.105 140 R HA -0.210 4.131 4.340 0.001 0.000 0.239 140 R C 2.129 178.382 176.300 -0.080 0.000 1.135 140 R CA 1.918 57.978 56.100 -0.066 0.000 0.967 140 R CB -0.184 30.072 30.300 -0.073 0.000 0.861 140 R HN 0.550 nan 8.270 nan 0.000 0.442 141 E N 0.682 120.813 120.200 -0.115 0.000 2.072 141 E HA -0.153 4.197 4.350 0.001 0.000 0.190 141 E C 1.783 178.334 176.600 -0.082 0.000 0.982 141 E CA 1.286 57.614 56.400 -0.120 0.000 0.803 141 E CB -0.292 29.289 29.700 -0.197 0.000 0.755 141 E HN 0.471 nan 8.360 nan 0.000 0.453 142 I N -0.042 120.490 120.570 -0.062 0.000 2.394 142 I HA -0.195 3.976 4.170 0.001 0.000 0.251 142 I C 1.798 177.889 176.117 -0.043 0.000 1.136 142 I CA 0.781 62.055 61.300 -0.043 0.000 1.425 142 I CB 0.080 38.068 38.000 -0.022 0.000 1.079 142 I HN 0.203 nan 8.210 nan 0.000 0.425 143 L N 0.180 121.378 121.223 -0.041 0.000 2.109 143 L HA -0.176 4.165 4.340 0.001 0.000 0.207 143 L C 2.494 179.341 176.870 -0.038 0.000 1.086 143 L CA 1.110 55.929 54.840 -0.035 0.000 0.760 143 L CB -0.601 41.440 42.059 -0.029 0.000 0.910 143 L HN 0.148 nan 8.230 nan 0.000 0.437 144 K N -0.114 120.259 120.400 -0.046 0.000 2.063 144 K HA -0.153 4.167 4.320 0.001 0.000 0.208 144 K C 2.052 178.622 176.600 -0.049 0.000 1.048 144 K CA 1.269 57.528 56.287 -0.045 0.000 0.928 144 K CB -0.213 32.255 32.500 -0.053 0.000 0.713 144 K HN 0.105 nan 8.250 nan 0.000 0.442 145 V N 1.848 121.727 119.914 -0.059 0.000 2.343 145 V HA -0.273 3.847 4.120 0.001 0.000 0.247 145 V C 2.376 178.426 176.094 -0.075 0.000 1.051 145 V CA 1.770 64.026 62.300 -0.073 0.000 1.036 145 V CB -0.417 31.358 31.823 -0.079 0.000 0.654 145 V HN 0.362 nan 8.190 nan 0.000 0.451 146 K N 0.283 120.649 120.400 -0.057 0.000 2.057 146 K HA -0.157 4.163 4.320 0.001 0.000 0.207 146 K C 2.140 178.722 176.600 -0.031 0.000 1.049 146 K CA 1.783 58.043 56.287 -0.045 0.000 0.931 146 K CB -0.595 31.887 32.500 -0.031 0.000 0.714 146 K HN 0.479 nan 8.250 nan 0.000 0.440 147 G N 0.974 109.758 108.800 -0.027 0.000 2.404 147 G HA2 -0.285 3.676 3.960 0.001 0.000 0.215 147 G HA3 -0.285 3.676 3.960 0.001 0.000 0.215 147 G C 1.573 176.467 174.900 -0.010 0.000 1.174 147 G CA 0.908 46.001 45.100 -0.013 0.000 0.780 147 G HN 0.348 nan 8.290 nan 0.000 0.537 148 R N -0.393 120.093 120.500 -0.024 0.000 2.081 148 R HA 0.008 4.349 4.340 0.001 0.000 0.235 148 R C 2.480 178.772 176.300 -0.013 0.000 1.131 148 R CA 1.454 57.542 56.100 -0.020 0.000 0.960 148 R CB -0.308 29.969 30.300 -0.039 0.000 0.856 148 R HN 0.227 nan 8.270 nan 0.000 0.436 149 M N 0.907 120.474 119.600 -0.056 0.000 2.132 149 M HA -0.078 4.403 4.480 0.001 0.000 0.263 149 M C 1.585 177.945 176.300 0.100 0.000 1.065 149 M CA 1.410 56.675 55.300 -0.058 0.000 1.122 149 M CB -1.193 31.277 32.600 -0.217 0.000 1.365 149 M HN 0.192 nan 8.290 nan 0.000 0.411 150 N N 0.842 119.576 118.700 0.057 0.000 2.104 150 N HA -0.162 4.579 4.740 0.001 0.000 0.190 150 N C 1.610 177.170 175.510 0.084 0.000 1.024 150 N CA 1.250 54.349 53.050 0.082 0.000 0.853 150 N CB -0.331 38.186 38.487 0.050 0.000 1.008 150 N HN 0.527 nan 8.380 nan 0.000 0.424 151 E N 0.660 120.896 120.200 0.060 0.000 2.085 151 E HA -0.105 4.245 4.350 0.001 0.000 0.194 151 E C 2.038 178.680 176.600 0.070 0.000 0.994 151 E CA 0.676 57.105 56.400 0.048 0.000 0.801 151 E CB -0.119 29.600 29.700 0.031 0.000 0.743 151 E HN 0.323 nan 8.360 nan 0.000 0.453 152 L N 0.209 121.506 121.223 0.125 0.000 2.109 152 L HA -0.129 4.212 4.340 0.001 0.000 0.207 152 L C 2.570 179.549 176.870 0.182 0.000 1.086 152 L CA 0.544 55.485 54.840 0.168 0.000 0.760 152 L CB -0.273 41.919 42.059 0.222 0.000 0.910 152 L HN 0.231 nan 8.230 nan 0.000 0.437 153 M N -0.363 119.366 119.600 0.215 0.000 2.117 153 M HA -0.175 4.305 4.480 0.001 0.000 0.262 153 M C 2.590 178.949 176.300 0.098 0.000 1.065 153 M CA 1.903 57.295 55.300 0.153 0.000 1.114 153 M CB -1.038 31.686 32.600 0.207 0.000 1.361 153 M HN 0.302 nan 8.290 nan 0.000 0.408 154 A N 0.358 123.220 122.820 0.070 0.000 1.877 154 A HA -0.183 4.138 4.320 0.001 0.000 0.216 154 A C 2.197 179.768 177.584 -0.022 0.000 1.186 154 A CA 1.506 53.553 52.037 0.015 0.000 0.620 154 A CB -0.983 18.022 19.000 0.009 0.000 0.822 154 A HN 0.440 nan 8.150 nan 0.000 0.443 155 L N -0.883 120.317 121.223 -0.038 0.000 2.042 155 L HA -0.211 4.130 4.340 0.001 0.000 0.210 155 L C 2.308 179.055 176.870 -0.205 0.000 1.076 155 L CA 2.340 57.099 54.840 -0.136 0.000 0.749 155 L CB -0.656 41.291 42.059 -0.186 0.000 0.893 155 L HN 0.531 nan 8.230 nan 0.000 0.432 156 H N -1.522 117.524 119.070 -0.040 0.000 2.482 156 H HA 0.058 4.614 4.556 0.001 0.000 0.286 156 H C 1.965 177.256 175.328 -0.062 0.000 1.017 156 H CA 1.681 57.693 56.048 -0.060 0.000 1.322 156 H CB -0.059 29.644 29.762 -0.099 0.000 1.426 156 H HN 0.550 nan 8.280 nan 0.000 0.546 157 T N -3.567 111.010 114.554 0.039 0.000 3.037 157 T HA 0.216 4.566 4.350 0.001 0.000 0.252 157 T C 1.792 176.451 174.700 -0.070 0.000 1.073 157 T CA 0.771 62.865 62.100 -0.010 0.000 1.091 157 T CB 0.308 69.166 68.868 -0.017 0.000 0.935 157 T HN 0.412 nan 8.240 nan 0.000 0.488 158 G N 1.273 110.031 108.800 -0.071 0.000 2.159 158 G HA2 -0.227 3.733 3.960 0.001 0.000 0.256 158 G HA3 -0.227 3.733 3.960 0.001 0.000 0.256 158 G C 0.006 174.842 174.900 -0.107 0.000 0.977 158 G CA 0.020 45.070 45.100 -0.084 0.000 0.652 158 G HN 0.629 nan 8.290 nan 0.000 0.531 159 Q N 0.732 120.449 119.800 -0.138 0.000 2.312 159 Q HA 0.507 4.847 4.340 0.001 0.000 0.236 159 Q C 1.086 177.034 176.000 -0.087 0.000 0.965 159 Q CA 0.414 56.119 55.803 -0.163 0.000 0.894 159 Q CB 1.340 29.928 28.738 -0.250 0.000 1.225 159 Q HN 0.783 nan 8.270 nan 0.000 0.478 160 S N 0.182 115.841 115.700 -0.068 0.000 2.600 160 S HA 0.035 4.505 4.470 0.001 0.000 0.265 160 S C 1.075 175.667 174.600 -0.015 0.000 1.325 160 S CA -0.604 57.574 58.200 -0.036 0.000 1.002 160 S CB 0.500 63.683 63.200 -0.028 0.000 0.921 160 S HN 0.600 nan 8.310 nan 0.000 0.554 161 L N 1.225 122.445 121.223 -0.005 0.000 2.017 161 L HA -0.008 4.332 4.340 0.001 0.000 0.208 161 L C 2.278 179.158 176.870 0.017 0.000 1.073 161 L CA 2.091 56.937 54.840 0.010 0.000 0.745 161 L CB -1.423 40.640 42.059 0.006 0.000 0.894 161 L HN 0.827 nan 8.230 nan 0.000 0.432 162 E N -0.712 119.494 120.200 0.010 0.000 2.110 162 E HA -0.240 4.111 4.350 0.001 0.000 0.193 162 E C 2.134 178.748 176.600 0.023 0.000 0.988 162 E CA 1.232 57.640 56.400 0.014 0.000 0.804 162 E CB -0.379 29.326 29.700 0.008 0.000 0.745 162 E HN 0.541 nan 8.360 nan 0.000 0.458 163 Q N 0.334 120.146 119.800 0.020 0.000 2.050 163 Q HA -0.092 4.249 4.340 0.001 0.000 0.202 163 Q C 1.927 177.973 176.000 0.077 0.000 0.980 163 Q CA 1.250 57.074 55.803 0.035 0.000 0.840 163 Q CB -0.197 28.543 28.738 0.003 0.000 0.898 163 Q HN 0.234 nan 8.270 nan 0.000 0.424 164 I N 0.834 121.450 120.570 0.078 0.000 2.208 164 I HA -0.238 3.933 4.170 0.001 0.000 0.245 164 I C 2.307 178.484 176.117 0.101 0.000 1.097 164 I CA 1.796 63.176 61.300 0.133 0.000 1.363 164 I CB -1.197 36.875 38.000 0.119 0.000 1.051 164 I HN 0.523 nan 8.210 nan 0.000 0.413 165 E N 1.300 121.539 120.200 0.065 0.000 2.072 165 E HA -0.264 4.087 4.350 0.001 0.000 0.191 165 E C 2.428 179.054 176.600 0.044 0.000 0.985 165 E CA 1.065 57.493 56.400 0.047 0.000 0.801 165 E CB -0.070 29.648 29.700 0.031 0.000 0.750 165 E HN 0.306 nan 8.360 nan 0.000 0.452 166 R N 0.267 120.795 120.500 0.046 0.000 2.091 166 R HA -0.158 4.182 4.340 0.001 0.000 0.238 166 R C 1.334 177.663 176.300 0.049 0.000 1.136 166 R CA 2.029 58.155 56.100 0.042 0.000 0.959 166 R CB -0.030 30.296 30.300 0.043 0.000 0.856 166 R HN 0.173 nan 8.270 nan 0.000 0.437 167 D N -0.976 119.469 120.400 0.074 0.000 2.355 167 D HA -0.047 4.594 4.640 0.001 0.000 0.218 167 D C 1.059 177.372 176.300 0.023 0.000 1.004 167 D CA 1.265 55.305 54.000 0.066 0.000 0.880 167 D CB 0.521 41.408 40.800 0.145 0.000 0.911 167 D HN 0.435 nan 8.370 nan 0.000 0.528 168 T N -2.914 111.660 114.554 0.034 0.000 3.085 168 T HA 0.136 4.487 4.350 0.001 0.000 0.264 168 T C 1.361 176.075 174.700 0.023 0.000 1.019 168 T CA -0.314 61.801 62.100 0.024 0.000 0.910 168 T CB 0.583 69.478 68.868 0.046 0.000 1.059 168 T HN -0.198 nan 8.240 nan 0.000 0.542 169 E N 1.799 122.008 120.200 0.016 0.000 2.110 169 E HA 0.055 4.405 4.350 0.001 0.000 0.193 169 E C 0.810 177.408 176.600 -0.003 0.000 0.988 169 E CA 0.897 57.300 56.400 0.006 0.000 0.804 169 E CB 0.198 29.903 29.700 0.008 0.000 0.745 169 E HN 0.611 nan 8.360 nan 0.000 0.458 170 R N 0.664 121.165 120.500 0.001 0.000 2.854 170 R HA 0.192 4.532 4.340 0.001 0.000 0.271 170 R C -0.725 175.569 176.300 -0.010 0.000 0.996 170 R CA -0.912 55.186 56.100 -0.002 0.000 0.961 170 R CB 1.086 31.390 30.300 0.007 0.000 1.182 170 R HN -0.109 nan 8.270 nan 0.000 0.479 171 D N 1.747 122.138 120.400 -0.015 0.000 2.648 171 D HA -0.087 4.554 4.640 0.001 0.000 0.229 171 D C -0.111 176.077 176.300 -0.187 0.000 1.119 171 D CA 1.060 54.991 54.000 -0.115 0.000 0.850 171 D CB 0.477 41.201 40.800 -0.127 0.000 1.169 171 D HN 0.225 nan 8.370 nan 0.000 0.489 172 R N 2.349 122.653 120.500 -0.327 0.000 2.483 172 R HA 0.326 4.666 4.340 0.001 0.000 0.303 172 R C -1.259 174.813 176.300 -0.380 0.000 0.987 172 R CA -0.625 55.331 56.100 -0.241 0.000 0.881 172 R CB 0.515 30.698 30.300 -0.195 0.000 1.177 172 R HN 0.145 nan 8.270 nan 0.000 0.451 173 F N 4.690 124.610 119.950 -0.049 0.000 2.385 173 F HA 0.447 4.974 4.527 0.001 0.000 0.336 173 F C -0.314 175.449 175.800 -0.062 0.000 1.100 173 F CA -0.613 57.358 58.000 -0.049 0.000 1.116 173 F CB 1.223 40.210 39.000 -0.023 0.000 1.166 173 F HN 0.238 nan 8.300 nan 0.000 0.511 174 L N 2.103 123.391 121.223 0.110 0.000 2.410 174 L HA 0.447 4.787 4.340 0.001 0.000 0.270 174 L C 0.038 176.951 176.870 0.071 0.000 0.983 174 L CA -0.636 54.232 54.840 0.047 0.000 0.822 174 L CB 1.911 43.950 42.059 -0.034 0.000 1.285 174 L HN 0.659 nan 8.230 nan 0.000 0.409 175 S N 1.240 116.976 115.700 0.061 0.000 2.587 175 S HA 0.401 4.872 4.470 0.001 0.000 0.260 175 S C 1.394 176.024 174.600 0.050 0.000 1.353 175 S CA 0.025 58.257 58.200 0.053 0.000 0.995 175 S CB 0.915 64.140 63.200 0.042 0.000 0.912 175 S HN 0.765 nan 8.310 nan 0.000 0.568 176 A N 1.267 124.117 122.820 0.049 0.000 1.883 176 A HA 0.052 4.373 4.320 0.001 0.000 0.217 176 A C -0.276 177.338 177.584 0.051 0.000 1.186 176 A CA 1.565 53.633 52.037 0.052 0.000 0.624 176 A CB -2.213 16.820 19.000 0.054 0.000 0.822 176 A HN 0.741 nan 8.150 nan 0.000 0.444 177 P HA -0.110 nan 4.420 nan 0.000 0.218 177 P C 1.007 178.339 177.300 0.053 0.000 1.149 177 P CA 1.366 64.494 63.100 0.047 0.000 0.817 177 P CB -0.087 31.637 31.700 0.041 0.000 0.785 178 E N -0.300 119.932 120.200 0.054 0.000 2.150 178 E HA -0.116 4.234 4.350 0.001 0.000 0.193 178 E C 2.069 178.720 176.600 0.085 0.000 0.985 178 E CA 1.122 57.562 56.400 0.066 0.000 0.814 178 E CB -0.517 29.214 29.700 0.052 0.000 0.752 178 E HN 0.171 nan 8.360 nan 0.000 0.466 179 A N 0.845 123.704 122.820 0.065 0.000 1.930 179 A HA -0.105 4.215 4.320 0.001 0.000 0.217 179 A C 2.460 180.098 177.584 0.090 0.000 1.175 179 A CA 0.858 52.939 52.037 0.073 0.000 0.627 179 A CB -0.468 18.559 19.000 0.045 0.000 0.815 179 A HN 0.102 nan 8.150 nan 0.000 0.443 180 V N 0.086 120.038 119.914 0.065 0.000 2.261 180 V HA -0.238 3.882 4.120 0.001 0.000 0.246 180 V C 2.600 178.727 176.094 0.056 0.000 1.047 180 V CA 2.163 64.490 62.300 0.045 0.000 1.015 180 V CB -0.666 31.178 31.823 0.035 0.000 0.642 180 V HN 0.615 nan 8.190 nan 0.000 0.446 181 E N -0.687 119.557 120.200 0.072 0.000 2.118 181 E HA -0.269 4.082 4.350 0.001 0.000 0.195 181 E C 2.102 178.755 176.600 0.089 0.000 0.992 181 E CA 1.636 58.079 56.400 0.070 0.000 0.804 181 E CB -0.198 29.547 29.700 0.075 0.000 0.741 181 E HN 0.725 nan 8.360 nan 0.000 0.458 182 Y N -0.196 120.106 120.300 0.003 0.000 2.421 182 Y HA -0.080 4.471 4.550 0.001 0.000 0.292 182 Y C 1.555 177.453 175.900 -0.005 0.000 1.136 182 Y CA 1.675 59.776 58.100 0.002 0.000 1.255 182 Y CB 0.135 38.597 38.460 0.005 0.000 0.991 182 Y HN 0.240 nan 8.280 nan 0.000 0.552 183 G N -0.864 107.971 108.800 0.059 0.000 2.157 183 G HA2 -0.287 3.674 3.960 0.001 0.000 0.239 183 G HA3 -0.287 3.674 3.960 0.001 0.000 0.239 183 G C 0.938 175.865 174.900 0.045 0.000 0.982 183 G CA 0.411 45.513 45.100 0.004 0.000 0.650 183 G HN 0.413 nan 8.290 nan 0.000 0.527 184 L N -0.230 121.059 121.223 0.109 0.000 2.072 184 L HA 0.268 4.609 4.340 0.001 0.000 0.205 184 L C 1.767 178.639 176.870 0.002 0.000 1.079 184 L CA 1.749 56.635 54.840 0.076 0.000 0.752 184 L CB -0.250 41.865 42.059 0.094 0.000 0.906 184 L HN 0.541 nan 8.230 nan 0.000 0.436 185 V N -5.815 114.094 119.914 -0.008 0.000 3.126 185 V HA 0.391 4.512 4.120 0.001 0.000 0.314 185 V C -0.055 175.982 176.094 -0.094 0.000 1.138 185 V CA -0.826 61.431 62.300 -0.072 0.000 1.034 185 V CB 1.798 33.588 31.823 -0.055 0.000 1.075 185 V HN -0.058 nan 8.190 nan 0.000 0.442 186 D N 0.278 120.560 120.400 -0.196 0.000 2.277 186 D HA 0.248 4.888 4.640 0.001 0.000 0.209 186 D C 0.743 176.965 176.300 -0.130 0.000 0.970 186 D CA 1.102 54.990 54.000 -0.186 0.000 0.874 186 D CB 1.204 41.822 40.800 -0.303 0.000 0.982 186 D HN 0.578 nan 8.370 nan 0.000 0.504 187 S N -1.093 114.529 115.700 -0.130 0.000 2.636 187 S HA 0.518 4.988 4.470 0.001 0.000 0.268 187 S C -1.775 172.937 174.600 0.186 0.000 1.159 187 S CA -0.687 57.543 58.200 0.051 0.000 0.815 187 S CB 1.155 64.449 63.200 0.158 0.000 1.130 187 S HN -0.084 nan 8.310 nan 0.000 0.471 188 I N 2.375 123.065 120.570 0.200 0.000 2.406 188 I HA 0.409 4.580 4.170 0.001 0.000 0.290 188 I C -0.814 175.399 176.117 0.159 0.000 0.999 188 I CA -0.616 60.786 61.300 0.169 0.000 1.124 188 I CB 1.491 39.544 38.000 0.088 0.000 1.289 188 I HN 0.431 nan 8.210 nan 0.000 0.441 189 L N 6.009 127.293 121.223 0.102 0.000 2.319 189 L HA 0.258 4.599 4.340 0.001 0.000 0.280 189 L C 1.215 178.038 176.870 -0.079 0.000 1.099 189 L CA 0.068 54.868 54.840 -0.065 0.000 0.828 189 L CB 1.244 43.185 42.059 -0.196 0.000 1.150 189 L HN 0.765 nan 8.230 nan 0.000 0.442 190 T N -1.631 112.853 114.554 -0.117 0.000 3.114 190 T HA 0.180 4.531 4.350 0.001 0.000 0.240 190 T C 0.580 174.988 174.700 -0.487 0.000 0.983 190 T CA 0.026 61.964 62.100 -0.270 0.000 1.151 190 T CB 0.322 69.045 68.868 -0.241 0.000 0.974 190 T HN 0.414 nan 8.240 nan 0.000 0.442 191 H N 1.210 120.269 119.070 -0.019 0.000 2.759 191 H HA 0.591 5.148 4.556 0.001 0.000 0.354 191 H C -0.697 174.607 175.328 -0.039 0.000 1.074 191 H CA -1.037 54.998 56.048 -0.022 0.000 1.226 191 H CB 2.182 31.937 29.762 -0.012 0.000 1.648 191 H HN 0.205 nan 8.280 nan 0.000 0.529 192 R N 2.316 122.857 120.500 0.068 0.000 2.537 192 R HA -0.050 4.291 4.340 0.001 0.000 0.281 192 R C -0.250 176.057 176.300 0.013 0.000 0.988 192 R CA 0.088 56.189 56.100 0.002 0.000 1.077 192 R CB 0.025 30.319 30.300 -0.009 0.000 0.932 192 R HN 0.504 nan 8.270 nan 0.000 0.409 193 N N 0.000 118.692 118.700 -0.014 0.000 1.763 193 N HA 0.000 4.741 4.740 0.001 0.000 0.220 193 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 193 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667