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 1mlc_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIELTQSPAT LSVTPGDSVS LScRASQSIS NNLHWYQQKS HESPRLLIKY DATA SEQUENCE VSQSSSGIPS RFSGSGSGTD FTLSINSVET EDFGMYFcQQ SNSWPRTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.305 176.300 0.009 0.000 2.045 1 D CA 0.000 54.010 54.000 0.017 0.000 0.868 1 D CB 0.000 40.808 40.800 0.014 0.000 0.688 2 I N 1.353 121.919 120.570 -0.007 0.000 2.312 2 I HA 0.099 4.269 4.170 -0.000 0.000 0.291 2 I C -0.033 176.074 176.117 -0.016 0.000 1.031 2 I CA -0.415 60.878 61.300 -0.012 0.000 1.293 2 I CB 0.665 38.645 38.000 -0.033 0.000 1.403 2 I HN 0.026 nan 8.210 nan 0.000 0.484 3 E N 7.104 127.305 120.200 0.002 0.000 2.167 3 E HA 0.338 4.688 4.350 -0.000 0.000 0.284 3 E C -0.622 175.986 176.600 0.013 0.000 1.016 3 E CA -0.666 55.739 56.400 0.009 0.000 0.817 3 E CB 1.341 31.053 29.700 0.019 0.000 1.080 3 E HN 0.293 nan 8.360 nan 0.000 0.397 4 L N 2.780 124.007 121.223 0.005 0.000 2.289 4 L HA 0.378 4.718 4.340 -0.000 0.000 0.285 4 L C 0.760 177.655 176.870 0.042 0.000 1.049 4 L CA -0.442 54.407 54.840 0.015 0.000 0.804 4 L CB 0.671 42.711 42.059 -0.032 0.000 1.195 4 L HN 0.444 nan 8.230 nan 0.000 0.428 5 T N 0.758 115.346 114.554 0.056 0.000 2.792 5 T HA 0.604 4.954 4.350 -0.000 0.000 0.280 5 T C -0.257 174.494 174.700 0.085 0.000 0.990 5 T CA -0.752 61.388 62.100 0.066 0.000 0.960 5 T CB 1.917 70.818 68.868 0.055 0.000 0.939 5 T HN 0.569 nan 8.240 nan 0.000 0.439 6 Q N 1.764 121.621 119.800 0.095 0.000 2.257 6 Q HA 0.706 5.046 4.340 -0.000 0.000 0.262 6 Q C -0.873 175.189 176.000 0.103 0.000 0.997 6 Q CA -0.979 54.897 55.803 0.121 0.000 0.873 6 Q CB 2.120 30.942 28.738 0.141 0.000 1.312 6 Q HN 0.914 nan 8.270 nan 0.000 0.450 7 S N 1.597 117.366 115.700 0.114 0.000 2.566 7 S HA 0.576 5.046 4.470 -0.000 0.000 0.273 7 S C -2.786 171.867 174.600 0.088 0.000 1.157 7 S CA -1.244 57.007 58.200 0.085 0.000 0.938 7 S CB 1.779 65.021 63.200 0.070 0.000 1.087 7 S HN 0.344 nan 8.310 nan 0.000 0.474 8 P HA 0.569 nan 4.420 nan 0.000 0.283 8 P C 0.708 178.041 177.300 0.056 0.000 1.271 8 P CA -0.731 62.400 63.100 0.051 0.000 0.841 8 P CB 0.731 32.453 31.700 0.037 0.000 1.122 9 A N 1.354 124.201 122.820 0.047 0.000 1.869 9 A HA -0.091 4.229 4.320 -0.000 0.000 0.218 9 A C 0.784 178.392 177.584 0.040 0.000 1.203 9 A CA 2.031 54.094 52.037 0.042 0.000 0.638 9 A CB -1.629 17.388 19.000 0.028 0.000 0.831 9 A HN 0.631 nan 8.150 nan 0.000 0.450 10 T N -1.763 112.810 114.554 0.033 0.000 2.924 10 T HA 0.608 4.958 4.350 -0.000 0.000 0.291 10 T C -1.121 173.605 174.700 0.044 0.000 1.045 10 T CA -0.446 61.678 62.100 0.040 0.000 1.015 10 T CB 1.824 70.706 68.868 0.024 0.000 1.103 10 T HN 0.523 nan 8.240 nan 0.000 0.496 11 L N 1.432 122.692 121.223 0.062 0.000 2.562 11 L HA 0.581 4.921 4.340 -0.000 0.000 0.266 11 L C -1.149 175.777 176.870 0.092 0.000 0.949 11 L CA -0.338 54.542 54.840 0.066 0.000 0.879 11 L CB 2.040 44.134 42.059 0.059 0.000 1.278 11 L HN 0.695 nan 8.230 nan 0.000 0.404 12 S N 3.827 119.578 115.700 0.085 0.000 2.429 12 S HA 0.797 5.267 4.470 -0.000 0.000 0.302 12 S C -0.707 173.948 174.600 0.091 0.000 1.115 12 S CA -0.498 57.762 58.200 0.099 0.000 1.095 12 S CB 1.562 64.844 63.200 0.135 0.000 0.987 12 S HN 0.634 nan 8.310 nan 0.000 0.474 13 V N 3.568 123.544 119.914 0.104 0.000 2.789 13 V HA 0.629 4.749 4.120 -0.000 0.000 0.311 13 V C -0.280 175.875 176.094 0.102 0.000 1.073 13 V CA -0.433 61.941 62.300 0.123 0.000 0.921 13 V CB 2.191 34.115 31.823 0.168 0.000 1.009 13 V HN 0.817 nan 8.190 nan 0.000 0.426 14 T N 7.983 122.579 114.554 0.071 0.000 2.897 14 T HA 0.425 4.775 4.350 -0.000 0.000 0.294 14 T C -2.636 172.132 174.700 0.113 0.000 1.004 14 T CA -0.677 61.451 62.100 0.048 0.000 1.106 14 T CB 1.124 70.002 68.868 0.018 0.000 0.949 14 T HN 0.677 nan 8.240 nan 0.000 0.520 15 P HA 0.265 nan 4.420 nan 0.000 0.269 15 P C 1.093 178.425 177.300 0.053 0.000 1.209 15 P CA 0.572 63.766 63.100 0.156 0.000 0.776 15 P CB 0.371 32.167 31.700 0.160 0.000 0.876 16 G N 1.113 109.918 108.800 0.009 0.000 2.241 16 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.244 16 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.244 16 G C 0.159 175.037 174.900 -0.037 0.000 0.998 16 G CA -0.085 45.000 45.100 -0.024 0.000 0.621 16 G HN 0.512 nan 8.290 nan 0.000 0.519 17 D N 0.799 121.185 120.400 -0.023 0.000 2.360 17 D HA 0.599 5.239 4.640 -0.000 0.000 0.242 17 D C 0.487 176.746 176.300 -0.068 0.000 1.184 17 D CA 0.431 54.413 54.000 -0.031 0.000 0.930 17 D CB 1.101 41.898 40.800 -0.005 0.000 1.161 17 D HN 0.149 nan 8.370 nan 0.000 0.447 18 S N -0.554 115.103 115.700 -0.071 0.000 2.565 18 S HA 0.668 5.138 4.470 -0.000 0.000 0.290 18 S C -0.557 173.986 174.600 -0.096 0.000 1.150 18 S CA -0.772 57.366 58.200 -0.103 0.000 1.058 18 S CB 1.322 64.466 63.200 -0.094 0.000 1.032 18 S HN 0.312 nan 8.310 nan 0.000 0.510 19 V N 0.040 119.873 119.914 -0.135 0.000 2.925 19 V HA 0.821 4.941 4.120 -0.000 0.000 0.311 19 V C -0.597 175.406 176.094 -0.152 0.000 1.104 19 V CA -0.720 61.504 62.300 -0.126 0.000 0.954 19 V CB 1.944 33.689 31.823 -0.129 0.000 1.022 19 V HN 0.660 nan 8.190 nan 0.000 0.427 20 S N 4.612 120.241 115.700 -0.118 0.000 2.449 20 S HA 0.803 5.273 4.470 -0.000 0.000 0.310 20 S C -0.775 173.760 174.600 -0.109 0.000 1.096 20 S CA -0.579 57.546 58.200 -0.125 0.000 1.095 20 S CB 1.190 64.345 63.200 -0.075 0.000 1.007 20 S HN 0.635 nan 8.310 nan 0.000 0.474 21 L N 2.186 123.310 121.223 -0.164 0.000 2.334 21 L HA 0.606 4.946 4.340 -0.000 0.000 0.275 21 L C 0.575 177.502 176.870 0.095 0.000 1.036 21 L CA -0.314 54.497 54.840 -0.050 0.000 0.807 21 L CB 1.411 43.416 42.059 -0.091 0.000 1.231 21 L HN 0.561 nan 8.230 nan 0.000 0.438 22 S N 0.963 116.795 115.700 0.222 0.000 2.454 22 S HA 0.545 5.015 4.470 -0.000 0.000 0.306 22 S C -0.899 173.927 174.600 0.378 0.000 1.100 22 S CA -0.388 57.973 58.200 0.268 0.000 1.087 22 S CB 0.892 64.179 63.200 0.145 0.000 1.019 22 S HN 0.726 nan 8.310 nan 0.000 0.480 23 c N 6.830 125.685 118.600 0.426 0.000 2.397 23 c HA 0.737 5.307 4.570 -0.000 0.000 0.325 23 c C -0.757 173.508 174.090 0.292 0.000 1.201 23 c CA -0.734 55.765 56.329 0.284 0.000 1.377 23 c CB -0.036 42.517 42.510 0.073 0.000 2.038 23 c HN 1.006 nan 8.230 nan 0.000 0.457 24 R N 4.879 125.489 120.500 0.183 0.000 2.480 24 R HA 0.812 5.152 4.340 -0.000 0.000 0.306 24 R C -0.649 175.730 176.300 0.131 0.000 0.958 24 R CA -0.327 55.861 56.100 0.145 0.000 0.861 24 R CB 1.402 31.747 30.300 0.076 0.000 1.171 24 R HN 0.702 nan 8.270 nan 0.000 0.445 25 A N 1.874 124.795 122.820 0.169 0.000 2.304 25 A HA 0.302 4.621 4.320 -0.000 0.000 0.301 25 A C 1.035 178.664 177.584 0.075 0.000 1.132 25 A CA -0.469 51.645 52.037 0.128 0.000 0.819 25 A CB 1.171 20.297 19.000 0.211 0.000 1.094 25 A HN 0.962 nan 8.150 nan 0.000 0.492 26 S N 0.482 116.210 115.700 0.048 0.000 2.522 26 S HA 0.089 4.558 4.470 -0.000 0.000 0.227 26 S C 0.493 175.113 174.600 0.033 0.000 0.986 26 S CA 0.810 59.030 58.200 0.034 0.000 0.929 26 S CB -0.441 62.774 63.200 0.025 0.000 0.769 26 S HN 1.070 nan 8.310 nan 0.000 0.529 27 Q N -0.245 119.581 119.800 0.043 0.000 2.647 27 Q HA 0.373 4.713 4.340 -0.000 0.000 0.283 27 Q C -1.262 174.774 176.000 0.060 0.000 0.943 27 Q CA -0.741 55.086 55.803 0.040 0.000 0.813 27 Q CB 0.647 29.404 28.738 0.031 0.000 1.477 27 Q HN 0.031 nan 8.270 nan 0.000 0.393 28 S N 1.716 117.450 115.700 0.057 0.000 2.555 28 S HA 0.122 4.592 4.470 -0.000 0.000 0.293 28 S C 0.835 175.486 174.600 0.085 0.000 1.248 28 S CA -0.103 58.145 58.200 0.080 0.000 1.096 28 S CB -0.510 62.722 63.200 0.054 0.000 0.881 28 S HN 0.553 nan 8.310 nan 0.000 0.498 29 I N 3.158 123.805 120.570 0.129 0.000 3.914 29 I HA 0.287 4.457 4.170 -0.000 0.000 0.333 29 I C 0.806 176.974 176.117 0.084 0.000 1.449 29 I CA -0.047 61.289 61.300 0.059 0.000 1.135 29 I CB -0.636 37.353 38.000 -0.018 0.000 1.073 29 I HN 0.789 nan 8.210 nan 0.000 0.401 30 S N 3.238 119.024 115.700 0.144 0.000 4.139 30 S HA -0.375 4.095 4.470 -0.000 0.000 0.603 30 S C 0.826 175.553 174.600 0.210 0.000 1.897 30 S CA 1.765 60.048 58.200 0.138 0.000 4.241 30 S CB -1.511 61.739 63.200 0.082 0.000 0.221 30 S HN 0.811 nan 8.310 nan 0.000 0.488 31 N N 2.515 121.298 118.700 0.137 0.000 2.416 31 N HA 0.290 5.030 4.740 -0.000 0.000 0.267 31 N C -0.533 175.019 175.510 0.070 0.000 1.294 31 N CA 0.021 53.162 53.050 0.151 0.000 0.891 31 N CB -0.901 37.667 38.487 0.134 0.000 1.238 31 N HN 0.595 nan 8.380 nan 0.000 0.508 32 N N 0.507 119.157 118.700 -0.083 0.000 2.761 32 N HA 0.252 4.992 4.740 -0.000 0.000 0.317 32 N C -1.393 173.742 175.510 -0.625 0.000 1.546 32 N CA -0.200 52.732 53.050 -0.196 0.000 1.015 32 N CB 0.851 39.287 38.487 -0.086 0.000 1.343 32 N HN 0.190 nan 8.380 nan 0.000 0.504 33 L N 0.580 121.293 121.223 -0.851 0.000 2.408 33 L HA 0.478 4.818 4.340 -0.000 0.000 0.268 33 L C -1.186 175.089 176.870 -0.992 0.000 0.986 33 L CA -0.683 53.541 54.840 -1.027 0.000 0.820 33 L CB 1.153 42.443 42.059 -1.280 0.000 1.303 33 L HN 0.227 nan 8.230 nan 0.000 0.411 34 H N 2.236 121.022 119.070 -0.474 0.000 2.679 34 H HA 0.387 4.943 4.556 -0.000 0.000 0.367 34 H C -1.677 173.382 175.328 -0.448 0.000 1.162 34 H CA -0.522 55.286 56.048 -0.400 0.000 1.181 34 H CB 1.463 30.962 29.762 -0.439 0.000 1.693 34 H HN 0.581 nan 8.280 nan 0.000 0.538 35 W N 1.377 122.543 121.300 -0.224 0.000 2.702 35 W HA 0.402 5.062 4.660 -0.000 0.000 0.331 35 W C -0.956 175.398 176.519 -0.275 0.000 1.049 35 W CA -0.455 56.847 57.345 -0.072 0.000 1.230 35 W CB 1.105 30.571 29.460 0.010 0.000 1.408 35 W HN 0.411 nan 8.180 nan 0.000 0.492 36 Y N 0.949 121.465 120.300 0.360 0.000 2.562 36 Y HA 0.455 5.004 4.550 -0.000 0.000 0.343 36 Y C 0.047 176.013 175.900 0.111 0.000 1.025 36 Y CA -1.467 56.763 58.100 0.216 0.000 1.082 36 Y CB 1.822 40.419 38.460 0.229 0.000 1.264 36 Y HN 0.290 nan 8.280 nan 0.000 0.478 37 Q N 1.765 121.595 119.800 0.049 0.000 2.345 37 Q HA 0.450 4.790 4.340 -0.000 0.000 0.268 37 Q C -1.704 174.226 176.000 -0.116 0.000 1.054 37 Q CA -0.907 54.671 55.803 -0.376 0.000 0.835 37 Q CB 2.359 30.752 28.738 -0.575 0.000 1.339 37 Q HN 0.832 nan 8.270 nan 0.000 0.447 38 Q N 2.926 122.647 119.800 -0.131 0.000 2.269 38 Q HA 0.312 4.652 4.340 -0.000 0.000 0.263 38 Q C -1.356 174.633 176.000 -0.018 0.000 0.983 38 Q CA -0.784 55.032 55.803 0.022 0.000 0.777 38 Q CB 1.409 30.274 28.738 0.211 0.000 1.273 38 Q HN 0.442 nan 8.270 nan 0.000 0.440 39 K N 1.198 121.596 120.400 -0.004 0.000 2.090 39 K HA 0.256 4.576 4.320 -0.000 0.000 0.250 39 K C -0.120 176.493 176.600 0.021 0.000 1.004 39 K CA -0.423 55.874 56.287 0.016 0.000 0.919 39 K CB 1.386 33.904 32.500 0.030 0.000 1.045 39 K HN 0.547 nan 8.250 nan 0.000 0.471 40 S N 1.472 117.171 115.700 -0.001 0.000 2.515 40 S HA 0.019 4.489 4.470 -0.000 0.000 0.285 40 S C 0.144 174.706 174.600 -0.064 0.000 1.265 40 S CA 0.617 58.761 58.200 -0.094 0.000 1.079 40 S CB -0.397 62.701 63.200 -0.171 0.000 0.877 40 S HN 0.687 nan 8.310 nan 0.000 0.493 41 H N 1.355 120.440 119.070 0.026 0.000 4.661 41 H HA -0.138 4.418 4.556 -0.000 0.000 0.081 41 H C 0.084 175.413 175.328 0.001 0.000 0.620 41 H CA 1.506 57.562 56.048 0.012 0.000 0.943 41 H CB -1.605 28.164 29.762 0.013 0.000 0.411 41 H HN 0.796 nan 8.280 nan 0.000 0.804 42 E N 2.847 123.131 120.200 0.141 0.000 2.409 42 E HA 0.426 4.776 4.350 -0.000 0.000 0.257 42 E C 0.330 176.949 176.600 0.032 0.000 1.150 42 E CA 0.222 56.663 56.400 0.068 0.000 0.942 42 E CB 0.730 30.460 29.700 0.052 0.000 0.979 42 E HN 0.195 nan 8.360 nan 0.000 0.447 43 S N 2.094 117.799 115.700 0.008 0.000 2.560 43 S HA 0.038 4.508 4.470 -0.000 0.000 0.276 43 S C -1.923 172.675 174.600 -0.003 0.000 1.350 43 S CA -0.910 57.278 58.200 -0.020 0.000 1.024 43 S CB -0.136 63.053 63.200 -0.019 0.000 0.864 43 S HN 0.381 nan 8.310 nan 0.000 0.536 44 P HA 0.233 nan 4.420 nan 0.000 0.272 44 P C -0.510 176.856 177.300 0.111 0.000 1.254 44 P CA -0.306 62.830 63.100 0.059 0.000 0.795 44 P CB 0.426 32.113 31.700 -0.020 0.000 1.022 45 R N 0.814 121.421 120.500 0.178 0.000 2.533 45 R HA 0.387 4.727 4.340 -0.000 0.000 0.288 45 R C -1.212 175.154 176.300 0.109 0.000 1.039 45 R CA -0.686 55.480 56.100 0.111 0.000 0.909 45 R CB 0.792 31.095 30.300 0.006 0.000 1.195 45 R HN 0.393 nan 8.270 nan 0.000 0.438 46 L N 6.596 127.850 121.223 0.052 0.000 2.462 46 L HA 0.072 4.412 4.340 -0.000 0.000 0.272 46 L C 0.585 177.350 176.870 -0.176 0.000 1.166 46 L CA 0.175 54.893 54.840 -0.203 0.000 0.880 46 L CB 0.790 42.739 42.059 -0.184 0.000 1.142 46 L HN 0.865 nan 8.230 nan 0.000 0.473 47 L N 5.455 126.562 121.223 -0.193 0.000 2.262 47 L HA 0.205 4.545 4.340 -0.000 0.000 0.197 47 L C 0.382 177.203 176.870 -0.081 0.000 1.073 47 L CA 0.501 55.232 54.840 -0.182 0.000 0.800 47 L CB 0.138 42.067 42.059 -0.216 0.000 0.987 47 L HN 0.487 nan 8.230 nan 0.000 0.470 48 I N 0.556 121.113 120.570 -0.022 0.000 2.689 48 I HA 0.321 4.490 4.170 -0.000 0.000 0.299 48 I C -0.807 175.336 176.117 0.043 0.000 1.059 48 I CA -0.502 60.832 61.300 0.056 0.000 1.055 48 I CB 2.075 40.163 38.000 0.147 0.000 1.243 48 I HN 0.169 nan 8.210 nan 0.000 0.425 49 K N 2.839 123.288 120.400 0.081 0.000 2.469 49 K HA 0.539 4.859 4.320 -0.000 0.000 0.254 49 K C -1.360 175.329 176.600 0.148 0.000 0.939 49 K CA -0.784 55.587 56.287 0.140 0.000 0.812 49 K CB 1.458 33.966 32.500 0.013 0.000 1.301 49 K HN 0.354 nan 8.250 nan 0.000 0.433 50 Y N 1.480 121.846 120.300 0.111 0.000 3.001 50 Y HA -0.308 4.242 4.550 -0.000 0.000 0.199 50 Y C 0.771 176.672 175.900 0.001 0.000 1.320 50 Y CA 0.801 58.882 58.100 -0.032 0.000 0.974 50 Y CB -2.233 36.256 38.460 0.049 0.000 1.291 50 Y HN 0.679 nan 8.280 nan 0.000 0.465 51 V N -2.569 117.380 119.914 0.058 0.000 0.595 51 V HA -0.468 3.652 4.120 -0.000 0.000 0.063 51 V C 1.220 177.427 176.094 0.188 0.000 2.679 51 V CA 2.805 65.193 62.300 0.148 0.000 3.697 51 V CB -1.569 30.389 31.823 0.226 0.000 1.169 51 V HN 1.277 nan 8.190 nan 0.000 1.121 52 S N -2.455 113.338 115.700 0.155 0.000 2.752 52 S HA 0.220 4.690 4.470 -0.000 0.000 0.242 52 S C -0.038 174.624 174.600 0.102 0.000 0.914 52 S CA -0.063 58.209 58.200 0.120 0.000 1.427 52 S CB 0.189 63.453 63.200 0.107 0.000 1.244 52 S HN 0.718 nan 8.310 nan 0.000 0.655 53 Q N 1.986 121.858 119.800 0.120 0.000 2.261 53 Q HA 0.540 4.880 4.340 -0.000 0.000 0.252 53 Q C -0.669 175.377 176.000 0.077 0.000 0.915 53 Q CA -0.300 55.563 55.803 0.101 0.000 0.915 53 Q CB 1.239 30.055 28.738 0.130 0.000 1.204 53 Q HN 0.319 nan 8.270 nan 0.000 0.421 54 S N 1.875 117.611 115.700 0.059 0.000 2.531 54 S HA 0.102 4.572 4.470 -0.000 0.000 0.279 54 S C 0.165 174.786 174.600 0.035 0.000 1.305 54 S CA -0.519 57.708 58.200 0.045 0.000 1.058 54 S CB 0.671 63.897 63.200 0.042 0.000 0.899 54 S HN 0.637 nan 8.310 nan 0.000 0.493 55 S N 3.126 118.836 115.700 0.017 0.000 2.452 55 S HA 0.356 4.826 4.470 -0.000 0.000 0.284 55 S C 0.374 174.978 174.600 0.006 0.000 1.171 55 S CA -0.844 57.359 58.200 0.005 0.000 1.064 55 S CB 0.419 63.608 63.200 -0.019 0.000 0.967 55 S HN 0.811 nan 8.310 nan 0.000 0.484 56 S N 3.654 119.362 115.700 0.012 0.000 2.593 56 S HA 0.406 4.876 4.470 -0.000 0.000 0.300 56 S C 1.384 175.989 174.600 0.008 0.000 1.267 56 S CA 0.304 58.512 58.200 0.013 0.000 1.065 56 S CB -0.333 62.875 63.200 0.013 0.000 0.807 56 S HN 2.367 nan 8.310 nan 0.000 0.499 57 G N 2.598 111.406 108.800 0.014 0.000 2.284 57 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 57 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 57 G C 0.084 174.993 174.900 0.016 0.000 1.009 57 G CA -0.142 44.965 45.100 0.012 0.000 0.625 57 G HN 0.826 nan 8.290 nan 0.000 0.501 58 I N 2.873 123.449 120.570 0.010 0.000 2.496 58 I HA 0.309 4.479 4.170 -0.000 0.000 0.285 58 I C -1.859 174.316 176.117 0.098 0.000 1.080 58 I CA -2.483 58.829 61.300 0.019 0.000 1.404 58 I CB -0.086 37.882 38.000 -0.053 0.000 1.403 58 I HN -0.079 nan 8.210 nan 0.000 0.539 59 P HA 0.109 nan 4.420 nan 0.000 0.263 59 P C 0.875 178.300 177.300 0.209 0.000 1.195 59 P CA 0.121 63.341 63.100 0.199 0.000 0.762 59 P CB 0.448 32.308 31.700 0.266 0.000 0.799 60 S N 2.870 118.628 115.700 0.096 0.000 2.444 60 S HA -0.254 4.216 4.470 -0.000 0.000 0.244 60 S C 1.765 176.368 174.600 0.006 0.000 1.025 60 S CA 1.120 59.351 58.200 0.051 0.000 0.995 60 S CB -0.466 62.743 63.200 0.014 0.000 0.781 60 S HN 0.558 nan 8.310 nan 0.000 0.496 61 R N 0.278 120.748 120.500 -0.051 0.000 2.159 61 R HA -0.068 4.272 4.340 -0.000 0.000 0.237 61 R C -0.547 175.526 176.300 -0.379 0.000 1.131 61 R CA 0.893 56.840 56.100 -0.254 0.000 0.982 61 R CB -0.131 29.966 30.300 -0.338 0.000 0.868 61 R HN 0.328 nan 8.270 nan 0.000 0.453 62 F N 0.534 120.442 119.950 -0.071 0.000 2.405 62 F HA 0.269 4.796 4.527 -0.000 0.000 0.355 62 F C 0.328 176.075 175.800 -0.089 0.000 1.121 62 F CA -0.240 57.705 58.000 -0.092 0.000 1.112 62 F CB 1.761 40.731 39.000 -0.051 0.000 1.126 62 F HN -0.110 nan 8.300 nan 0.000 0.481 63 S N 2.422 118.139 115.700 0.029 0.000 2.556 63 S HA 0.921 5.391 4.470 -0.000 0.000 0.271 63 S C -0.759 173.798 174.600 -0.072 0.000 1.135 63 S CA -0.424 57.771 58.200 -0.008 0.000 0.858 63 S CB 1.795 64.981 63.200 -0.023 0.000 1.114 63 S HN 0.942 nan 8.310 nan 0.000 0.468 64 G N 0.839 109.617 108.800 -0.038 0.000 2.642 64 G HA2 0.793 4.753 3.960 -0.000 0.000 0.293 64 G HA3 0.793 4.753 3.960 -0.000 0.000 0.293 64 G C -0.744 174.186 174.900 0.050 0.000 1.341 64 G CA -0.233 44.839 45.100 -0.046 0.000 0.916 64 G HN 1.709 nan 8.290 nan 0.000 0.474 65 S N -1.359 114.399 115.700 0.096 0.000 2.672 65 S HA 0.961 5.431 4.470 -0.000 0.000 0.271 65 S C 0.014 174.727 174.600 0.188 0.000 1.171 65 S CA 0.391 58.661 58.200 0.118 0.000 0.817 65 S CB 1.503 64.735 63.200 0.052 0.000 1.150 65 S HN 2.712 nan 8.310 nan 0.000 0.478 66 G N -0.287 108.590 108.800 0.128 0.000 2.331 66 G HA2 0.463 4.423 3.960 -0.000 0.000 0.402 66 G HA3 0.463 4.423 3.960 -0.000 0.000 0.402 66 G C -0.635 174.275 174.900 0.018 0.000 1.275 66 G CA -0.069 45.051 45.100 0.033 0.000 1.003 66 G HN 1.900 nan 8.290 nan 0.000 0.500 67 S N -1.626 113.899 115.700 -0.292 0.000 2.785 67 S HA 0.662 5.132 4.470 -0.000 0.000 0.286 67 S C 0.703 175.086 174.600 -0.362 0.000 0.918 67 S CA 1.258 59.367 58.200 -0.151 0.000 0.866 67 S CB 0.659 63.865 63.200 0.010 0.000 1.087 67 S HN 3.017 nan 8.310 nan 0.000 0.472 68 G N 2.026 110.721 108.800 -0.174 0.000 2.972 68 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.265 68 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.265 68 G C 0.668 175.480 174.900 -0.146 0.000 1.506 68 G CA 1.192 46.226 45.100 -0.111 0.000 1.016 68 G HN 1.817 nan 8.290 nan 0.000 0.563 69 T N -1.516 112.889 114.554 -0.250 0.000 3.040 69 T HA 0.462 4.812 4.350 -0.000 0.000 0.266 69 T C -0.098 174.421 174.700 -0.300 0.000 1.005 69 T CA 0.830 62.847 62.100 -0.139 0.000 0.906 69 T CB 0.775 69.622 68.868 -0.034 0.000 1.082 69 T HN 0.465 nan 8.240 nan 0.000 0.531 70 D N 1.055 121.064 120.400 -0.651 0.000 2.549 70 D HA 0.492 5.132 4.640 -0.000 0.000 0.251 70 D C -1.313 174.554 176.300 -0.721 0.000 1.153 70 D CA -0.329 53.413 54.000 -0.430 0.000 0.861 70 D CB 1.624 42.306 40.800 -0.196 0.000 1.207 70 D HN 0.183 nan 8.370 nan 0.000 0.543 71 F N 0.275 120.307 119.950 0.136 0.000 2.538 71 F HA 0.490 5.017 4.527 -0.000 0.000 0.325 71 F C 0.706 176.687 175.800 0.301 0.000 1.066 71 F CA -0.567 57.570 58.000 0.229 0.000 0.946 71 F CB 2.151 41.316 39.000 0.275 0.000 1.199 71 F HN -0.091 nan 8.300 nan 0.000 0.473 72 T N 2.792 117.574 114.554 0.381 0.000 2.921 72 T HA 0.495 4.845 4.350 -0.000 0.000 0.297 72 T C -1.513 173.071 174.700 -0.195 0.000 1.013 72 T CA -0.476 61.697 62.100 0.121 0.000 0.990 72 T CB 1.743 70.625 68.868 0.024 0.000 1.023 72 T HN 0.473 nan 8.240 nan 0.000 0.447 73 L N 2.643 123.444 121.223 -0.703 0.000 2.295 73 L HA 0.746 5.086 4.340 -0.000 0.000 0.285 73 L C -0.361 176.232 176.870 -0.462 0.000 1.035 73 L CA 0.144 54.446 54.840 -0.895 0.000 0.806 73 L CB 1.460 42.551 42.059 -1.614 0.000 1.214 73 L HN 0.575 nan 8.230 nan 0.000 0.426 74 S N 5.690 121.207 115.700 -0.305 0.000 2.454 74 S HA 0.655 5.125 4.470 -0.000 0.000 0.306 74 S C -0.438 174.007 174.600 -0.259 0.000 1.100 74 S CA -0.384 57.676 58.200 -0.233 0.000 1.087 74 S CB 0.973 64.077 63.200 -0.161 0.000 1.019 74 S HN 0.506 nan 8.310 nan 0.000 0.480 75 I N 3.461 123.843 120.570 -0.314 0.000 2.464 75 I HA 0.279 4.449 4.170 -0.000 0.000 0.277 75 I C -0.602 175.303 176.117 -0.353 0.000 1.040 75 I CA -0.764 60.255 61.300 -0.470 0.000 1.153 75 I CB 0.935 38.577 38.000 -0.596 0.000 1.274 75 I HN 0.383 nan 8.210 nan 0.000 0.469 76 N N 4.691 123.204 118.700 -0.312 0.000 2.431 76 N HA 0.143 4.883 4.740 -0.000 0.000 0.265 76 N C -0.267 175.108 175.510 -0.226 0.000 1.184 76 N CA 0.359 53.280 53.050 -0.216 0.000 0.943 76 N CB 0.764 39.154 38.487 -0.162 0.000 1.080 76 N HN 0.571 nan 8.380 nan 0.000 0.477 77 S N -0.381 115.214 115.700 -0.175 0.000 3.432 77 S HA -0.124 4.345 4.470 -0.000 0.000 0.521 77 S C -0.071 174.400 174.600 -0.216 0.000 0.696 77 S CA -0.229 57.880 58.200 -0.152 0.000 1.382 77 S CB -1.154 61.974 63.200 -0.120 0.000 0.981 77 S HN 0.338 nan 8.310 nan 0.000 0.813 78 V N 4.165 123.957 119.914 -0.202 0.000 2.508 78 V HA 0.198 4.317 4.120 -0.000 0.000 0.281 78 V C 1.141 177.109 176.094 -0.211 0.000 1.041 78 V CA -0.169 61.961 62.300 -0.283 0.000 1.016 78 V CB 0.805 32.486 31.823 -0.237 0.000 0.984 78 V HN 0.699 nan 8.190 nan 0.000 0.478 79 E N 2.815 122.857 120.200 -0.263 0.000 2.790 79 E HA 0.222 4.572 4.350 -0.000 0.000 0.256 79 E C 1.191 177.710 176.600 -0.135 0.000 1.246 79 E CA 0.252 56.575 56.400 -0.127 0.000 1.041 79 E CB 0.424 30.077 29.700 -0.078 0.000 1.272 79 E HN 0.767 nan 8.360 nan 0.000 0.603 80 T N -2.360 112.267 114.554 0.122 0.000 3.113 80 T HA 0.030 4.380 4.350 -0.000 0.000 0.256 80 T C 0.856 175.738 174.700 0.303 0.000 1.131 80 T CA 0.473 62.835 62.100 0.438 0.000 1.074 80 T CB -0.015 69.026 68.868 0.289 0.000 0.944 80 T HN 0.156 nan 8.240 nan 0.000 0.516 81 E N 1.076 121.307 120.200 0.052 0.000 2.474 81 E HA 0.144 4.494 4.350 -0.000 0.000 0.195 81 E C 0.901 177.511 176.600 0.017 0.000 1.039 81 E CA 0.105 56.540 56.400 0.058 0.000 0.881 81 E CB 0.178 29.908 29.700 0.050 0.000 0.970 81 E HN 0.426 nan 8.360 nan 0.000 0.486 82 D N -0.522 119.764 120.400 -0.189 0.000 2.369 82 D HA 0.043 4.683 4.640 -0.000 0.000 0.211 82 D C -0.496 175.808 176.300 0.006 0.000 1.077 82 D CA 0.048 54.017 54.000 -0.052 0.000 0.842 82 D CB 0.198 40.846 40.800 -0.253 0.000 0.947 82 D HN 0.093 nan 8.370 nan 0.000 0.509 83 F N 0.991 121.067 119.950 0.211 0.000 2.445 83 F HA 0.530 5.057 4.527 -0.000 0.000 0.359 83 F C 1.407 177.294 175.800 0.144 0.000 1.101 83 F CA -0.184 57.926 58.000 0.184 0.000 1.177 83 F CB 1.329 40.394 39.000 0.107 0.000 1.110 83 F HN -0.116 nan 8.300 nan 0.000 0.522 84 G N 2.336 111.331 108.800 0.325 0.000 2.435 84 G HA2 0.372 4.332 3.960 -0.000 0.000 0.228 84 G HA3 0.372 4.332 3.960 -0.000 0.000 0.228 84 G C -1.711 173.260 174.900 0.119 0.000 1.198 84 G CA -0.941 44.246 45.100 0.145 0.000 0.948 84 G HN 0.444 nan 8.290 nan 0.000 0.487 85 M N -0.311 119.256 119.600 -0.054 0.000 2.528 85 M HA 0.848 5.328 4.480 -0.000 0.000 0.318 85 M C -1.865 174.204 176.300 -0.384 0.000 1.195 85 M CA -0.607 54.588 55.300 -0.175 0.000 1.000 85 M CB 1.717 34.192 32.600 -0.208 0.000 1.615 85 M HN 0.470 nan 8.290 nan 0.000 0.469 86 Y N 2.704 122.738 120.300 -0.443 0.000 2.332 86 Y HA 0.541 5.090 4.550 -0.000 0.000 0.325 86 Y C -1.650 174.068 175.900 -0.303 0.000 1.054 86 Y CA -0.486 57.505 58.100 -0.181 0.000 1.119 86 Y CB 1.274 39.782 38.460 0.081 0.000 1.168 86 Y HN 0.531 nan 8.280 nan 0.000 0.439 87 F N 2.093 122.278 119.950 0.392 0.000 2.546 87 F HA 0.711 5.238 4.527 -0.000 0.000 0.320 87 F C -0.085 175.806 175.800 0.151 0.000 1.076 87 F CA -1.371 56.786 58.000 0.262 0.000 0.928 87 F CB 1.322 40.464 39.000 0.237 0.000 1.189 87 F HN 0.470 nan 8.300 nan 0.000 0.465 88 c N 1.339 119.927 118.600 -0.019 0.000 2.382 88 c HA 0.823 5.392 4.570 -0.000 0.000 0.327 88 c C -0.682 173.292 174.090 -0.192 0.000 1.250 88 c CA -0.621 55.387 56.329 -0.534 0.000 1.707 88 c CB 1.181 42.997 42.510 -1.156 0.000 2.272 88 c HN 0.910 nan 8.230 nan 0.000 0.506 89 Q N 2.026 121.676 119.800 -0.250 0.000 2.423 89 Q HA 0.619 4.959 4.340 -0.000 0.000 0.278 89 Q C -1.448 174.285 176.000 -0.444 0.000 1.097 89 Q CA -0.141 55.388 55.803 -0.456 0.000 0.809 89 Q CB 2.448 30.805 28.738 -0.635 0.000 1.391 89 Q HN 0.960 nan 8.270 nan 0.000 0.428 90 Q N 0.226 119.742 119.800 -0.473 0.000 2.306 90 Q HA 0.535 4.875 4.340 -0.000 0.000 0.265 90 Q C -0.533 175.237 176.000 -0.385 0.000 1.022 90 Q CA -0.514 55.034 55.803 -0.426 0.000 0.853 90 Q CB 1.936 30.464 28.738 -0.350 0.000 1.327 90 Q HN 0.578 nan 8.270 nan 0.000 0.449 91 S N 0.286 115.792 115.700 -0.323 0.000 2.749 91 S HA 0.178 4.648 4.470 -0.000 0.000 0.246 91 S C 0.425 174.825 174.600 -0.333 0.000 1.023 91 S CA -0.179 57.832 58.200 -0.314 0.000 1.012 91 S CB -0.189 62.948 63.200 -0.105 0.000 0.942 91 S HN 0.651 nan 8.310 nan 0.000 0.531 92 N N 2.167 120.706 118.700 -0.269 0.000 2.106 92 N HA 0.047 4.787 4.740 -0.000 0.000 0.188 92 N C 0.322 175.748 175.510 -0.140 0.000 1.029 92 N CA 1.337 54.299 53.050 -0.146 0.000 0.848 92 N CB 0.209 38.645 38.487 -0.084 0.000 1.007 92 N HN 0.483 nan 8.380 nan 0.000 0.423 93 S N -2.179 113.371 115.700 -0.249 0.000 2.811 93 S HA 0.490 4.960 4.470 -0.000 0.000 0.311 93 S C -1.471 172.932 174.600 -0.327 0.000 1.152 93 S CA -0.866 57.316 58.200 -0.029 0.000 0.864 93 S CB 1.347 64.581 63.200 0.056 0.000 1.226 93 S HN 0.137 nan 8.310 nan 0.000 0.541 94 W N 1.949 123.238 121.300 -0.019 0.000 2.819 94 W HA 0.410 5.069 4.660 -0.000 0.000 0.337 94 W C -2.387 174.123 176.519 -0.016 0.000 1.077 94 W CA -1.560 55.773 57.345 -0.020 0.000 1.226 94 W CB 1.002 30.455 29.460 -0.011 0.000 1.419 94 W HN 0.503 nan 8.180 nan 0.000 0.502 95 P HA 0.150 nan 4.420 nan 0.000 0.270 95 P C -0.296 176.924 177.300 -0.133 0.000 1.227 95 P CA -0.063 63.074 63.100 0.061 0.000 0.788 95 P CB 0.926 32.654 31.700 0.046 0.000 0.926 96 R N 0.086 120.443 120.500 -0.239 0.000 2.531 96 R HA 0.571 4.911 4.340 -0.000 0.000 0.273 96 R C 0.307 176.427 176.300 -0.300 0.000 1.070 96 R CA 0.003 55.867 56.100 -0.393 0.000 1.112 96 R CB 0.271 30.285 30.300 -0.477 0.000 1.049 96 R HN 0.624 nan 8.270 nan 0.000 0.508 97 T N -1.499 112.821 114.554 -0.390 0.000 2.900 97 T HA 0.678 5.027 4.350 -0.000 0.000 0.295 97 T C -0.753 173.687 174.700 -0.432 0.000 1.044 97 T CA -0.724 61.229 62.100 -0.245 0.000 0.995 97 T CB 0.922 69.718 68.868 -0.121 0.000 1.072 97 T HN 0.201 nan 8.240 nan 0.000 0.473 98 F N 0.523 120.405 119.950 -0.113 0.000 2.522 98 F HA 0.707 5.234 4.527 -0.000 0.000 0.324 98 F C 1.172 176.952 175.800 -0.033 0.000 1.077 98 F CA -0.554 57.385 58.000 -0.101 0.000 0.944 98 F CB 1.917 40.809 39.000 -0.179 0.000 1.175 98 F HN 1.020 nan 8.300 nan 0.000 0.468 99 G N 0.224 109.129 108.800 0.174 0.000 2.599 99 G HA2 0.374 4.334 3.960 -0.000 0.000 0.264 99 G HA3 0.374 4.334 3.960 -0.000 0.000 0.264 99 G C 0.978 176.031 174.900 0.255 0.000 1.200 99 G CA -0.259 44.931 45.100 0.150 0.000 0.896 99 G HN 0.938 nan 8.290 nan 0.000 0.536 100 G N -1.302 107.613 108.800 0.191 0.000 2.679 100 G HA2 0.455 4.415 3.960 -0.000 0.000 0.212 100 G HA3 0.455 4.415 3.960 -0.000 0.000 0.212 100 G C 0.991 176.038 174.900 0.246 0.000 1.137 100 G CA 0.980 46.199 45.100 0.198 0.000 0.787 100 G HN 1.981 nan 8.290 nan 0.000 0.534 101 G N -1.821 107.108 108.800 0.215 0.000 2.788 101 G HA2 0.102 4.061 3.960 -0.000 0.000 0.686 101 G HA3 0.102 4.061 3.960 -0.000 0.000 0.686 101 G C -0.542 174.354 174.900 -0.007 0.000 1.147 101 G CA -0.391 44.674 45.100 -0.058 0.000 0.755 101 G HN 0.516 nan 8.290 nan 0.000 0.634 102 T N 2.434 116.981 114.554 -0.012 0.000 2.770 102 T HA 0.537 4.887 4.350 -0.000 0.000 0.283 102 T C 0.204 174.944 174.700 0.066 0.000 0.988 102 T CA -0.457 61.682 62.100 0.065 0.000 0.957 102 T CB 1.467 70.404 68.868 0.115 0.000 0.930 102 T HN 0.650 nan 8.240 nan 0.000 0.443 103 K N 3.585 124.023 120.400 0.064 0.000 2.262 103 K HA 0.396 4.716 4.320 -0.000 0.000 0.282 103 K C -1.060 175.626 176.600 0.144 0.000 1.066 103 K CA -1.137 55.205 56.287 0.092 0.000 0.901 103 K CB 0.244 32.776 32.500 0.054 0.000 1.089 103 K HN 0.428 nan 8.250 nan 0.000 0.476 104 L N 5.118 126.482 121.223 0.234 0.000 2.270 104 L HA 0.299 4.639 4.340 -0.000 0.000 0.286 104 L C -0.424 176.658 176.870 0.354 0.000 1.059 104 L CA -0.181 54.838 54.840 0.298 0.000 0.839 104 L CB 0.381 42.650 42.059 0.349 0.000 1.221 104 L HN 0.697 nan 8.230 nan 0.000 0.431 105 E N 3.920 124.226 120.200 0.178 0.000 2.250 105 E HA 0.579 4.929 4.350 -0.000 0.000 0.265 105 E C -0.752 175.667 176.600 -0.302 0.000 1.033 105 E CA -0.628 55.777 56.400 0.008 0.000 0.888 105 E CB 1.325 31.094 29.700 0.115 0.000 1.151 105 E HN 0.411 nan 8.360 nan 0.000 0.412 106 I N 1.179 121.367 120.570 -0.638 0.000 2.428 106 I HA 0.225 4.395 4.170 -0.000 0.000 0.289 106 I C 0.544 176.467 176.117 -0.323 0.000 1.019 106 I CA -0.603 60.208 61.300 -0.816 0.000 1.351 106 I CB 0.959 38.397 38.000 -0.935 0.000 1.412 106 I HN 0.420 nan 8.210 nan 0.000 0.513 107 K N 6.506 126.770 120.400 -0.227 0.000 2.110 107 K HA 0.585 4.905 4.320 -0.000 0.000 0.263 107 K C -0.595 175.806 176.600 -0.331 0.000 0.975 107 K CA -0.630 55.566 56.287 -0.151 0.000 0.895 107 K CB 1.311 33.815 32.500 0.006 0.000 1.060 107 K HN 0.621 nan 8.250 nan 0.000 0.448 108 R N 1.542 121.727 120.500 -0.524 0.000 2.728 108 R HA 0.373 4.713 4.340 -0.000 0.000 0.274 108 R C -1.664 174.429 176.300 -0.346 0.000 1.030 108 R CA -0.532 55.272 56.100 -0.494 0.000 0.876 108 R CB 1.247 31.102 30.300 -0.741 0.000 1.259 108 R HN 0.693 nan 8.270 nan 0.000 0.468 109 A N 1.477 124.194 122.820 -0.171 0.000 2.386 109 A HA 0.264 4.584 4.320 -0.000 0.000 0.248 109 A C -0.507 177.125 177.584 0.079 0.000 1.082 109 A CA -0.162 51.861 52.037 -0.023 0.000 0.789 109 A CB 0.055 19.049 19.000 -0.010 0.000 1.025 109 A HN 0.658 nan 8.150 nan 0.000 0.490 110 D N 0.219 120.723 120.400 0.174 0.000 2.423 110 D HA 0.449 5.089 4.640 -0.000 0.000 0.238 110 D C 0.106 176.546 176.300 0.234 0.000 1.142 110 D CA 1.435 55.605 54.000 0.282 0.000 0.884 110 D CB 0.938 41.852 40.800 0.189 0.000 1.199 110 D HN 0.765 nan 8.370 nan 0.000 0.438 111 A N 0.674 123.681 122.820 0.311 0.000 2.455 111 A HA 0.699 5.018 4.320 -0.000 0.000 0.300 111 A C -0.806 176.975 177.584 0.329 0.000 1.040 111 A CA -0.654 51.533 52.037 0.250 0.000 0.697 111 A CB 1.596 20.724 19.000 0.212 0.000 1.265 111 A HN 0.532 nan 8.150 nan 0.000 0.407 112 A N 3.195 126.161 122.820 0.244 0.000 2.303 112 A HA 0.883 5.203 4.320 -0.000 0.000 0.317 112 A C -2.477 175.200 177.584 0.156 0.000 1.149 112 A CA -1.745 50.427 52.037 0.225 0.000 0.822 112 A CB 0.243 19.340 19.000 0.162 0.000 1.131 112 A HN 0.616 nan 8.150 nan 0.000 0.493 113 P HA 0.195 nan 4.420 nan 0.000 0.279 113 P C -0.544 176.787 177.300 0.052 0.000 1.239 113 P CA 0.087 63.237 63.100 0.084 0.000 0.789 113 P CB 0.785 32.349 31.700 -0.226 0.000 0.933 114 T N 2.335 116.940 114.554 0.084 0.000 2.728 114 T HA 0.239 4.589 4.350 -0.000 0.000 0.296 114 T C 0.303 175.032 174.700 0.049 0.000 0.940 114 T CA -0.261 61.871 62.100 0.054 0.000 1.013 114 T CB 0.190 69.096 68.868 0.064 0.000 0.912 114 T HN 0.109 nan 8.240 nan 0.000 0.484 115 V N 3.969 123.886 119.914 0.006 0.000 2.439 115 V HA 0.438 4.558 4.120 -0.000 0.000 0.282 115 V C 0.245 176.326 176.094 -0.022 0.000 1.039 115 V CA -0.469 61.823 62.300 -0.013 0.000 0.913 115 V CB 1.535 33.313 31.823 -0.076 0.000 0.983 115 V HN 0.914 nan 8.190 nan 0.000 0.460 116 S N 5.372 121.070 115.700 -0.004 0.000 2.561 116 S HA 0.650 5.120 4.470 -0.000 0.000 0.303 116 S C -0.532 173.874 174.600 -0.324 0.000 1.110 116 S CA -0.375 57.727 58.200 -0.163 0.000 1.034 116 S CB 1.662 64.846 63.200 -0.027 0.000 1.010 116 S HN 0.680 nan 8.310 nan 0.000 0.482 117 I N 2.936 123.242 120.570 -0.440 0.000 2.562 117 I HA 0.701 4.871 4.170 -0.000 0.000 0.301 117 I C -1.781 173.999 176.117 -0.561 0.000 1.003 117 I CA -0.995 60.131 61.300 -0.290 0.000 1.127 117 I CB 0.921 38.879 38.000 -0.070 0.000 1.304 117 I HN 0.535 nan 8.210 nan 0.000 0.446 118 F N 6.363 126.247 119.950 -0.110 0.000 2.576 118 F HA 0.614 5.141 4.527 -0.000 0.000 0.313 118 F C -2.263 173.344 175.800 -0.323 0.000 1.078 118 F CA -1.909 55.976 58.000 -0.193 0.000 0.921 118 F CB 1.541 40.436 39.000 -0.175 0.000 1.232 118 F HN 0.287 nan 8.300 nan 0.000 0.459 119 P HA 0.322 nan 4.420 nan 0.000 0.282 119 P C -2.766 174.341 177.300 -0.322 0.000 1.287 119 P CA -1.885 60.844 63.100 -0.617 0.000 0.792 119 P CB -0.018 30.958 31.700 -1.207 0.000 1.163 120 P HA 0.066 nan 4.420 nan 0.000 0.271 120 P C 0.065 177.227 177.300 -0.231 0.000 1.216 120 P CA 0.104 62.995 63.100 -0.348 0.000 0.771 120 P CB 0.124 31.463 31.700 -0.601 0.000 0.864 121 S N 1.148 116.744 115.700 -0.175 0.000 2.593 121 S HA 0.074 4.544 4.470 -0.000 0.000 0.269 121 S C 1.556 176.097 174.600 -0.098 0.000 1.334 121 S CA 0.137 58.271 58.200 -0.111 0.000 1.015 121 S CB 0.092 63.236 63.200 -0.092 0.000 0.912 121 S HN 0.501 nan 8.310 nan 0.000 0.541 122 S N 1.255 116.922 115.700 -0.055 0.000 2.383 122 S HA -0.206 4.264 4.470 -0.000 0.000 0.229 122 S C 1.605 176.179 174.600 -0.043 0.000 1.030 122 S CA 1.180 59.359 58.200 -0.034 0.000 1.002 122 S CB -0.848 62.345 63.200 -0.012 0.000 0.829 122 S HN 0.867 nan 8.310 nan 0.000 0.467 123 E N 1.692 121.862 120.200 -0.049 0.000 2.047 123 E HA -0.234 4.116 4.350 -0.000 0.000 0.191 123 E C 2.260 178.824 176.600 -0.059 0.000 0.987 123 E CA 1.157 57.529 56.400 -0.046 0.000 0.799 123 E CB -0.637 29.036 29.700 -0.044 0.000 0.752 123 E HN 0.716 nan 8.360 nan 0.000 0.449 124 Q N 0.202 119.952 119.800 -0.083 0.000 2.061 124 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 124 Q C 2.169 178.109 176.000 -0.099 0.000 0.984 124 Q CA 0.840 56.582 55.803 -0.101 0.000 0.846 124 Q CB 0.056 28.707 28.738 -0.144 0.000 0.902 124 Q HN 0.160 nan 8.270 nan 0.000 0.421 125 L N 0.431 121.591 121.223 -0.106 0.000 2.349 125 L HA -0.149 4.191 4.340 -0.000 0.000 0.220 125 L C 2.081 178.924 176.870 -0.046 0.000 1.130 125 L CA 1.660 56.446 54.840 -0.089 0.000 0.791 125 L CB -1.389 40.628 42.059 -0.070 0.000 0.918 125 L HN 0.306 nan 8.230 nan 0.000 0.444 126 T N -2.256 112.274 114.554 -0.040 0.000 3.035 126 T HA -0.093 4.256 4.350 -0.000 0.000 0.268 126 T C 1.903 176.588 174.700 -0.026 0.000 1.109 126 T CA 1.165 63.250 62.100 -0.025 0.000 1.119 126 T CB 0.038 68.893 68.868 -0.022 0.000 0.900 126 T HN 0.244 nan 8.240 nan 0.000 0.503 127 S N 0.170 115.848 115.700 -0.037 0.000 2.556 127 S HA 0.366 4.836 4.470 -0.000 0.000 0.216 127 S C 1.450 176.031 174.600 -0.032 0.000 0.970 127 S CA 0.436 58.615 58.200 -0.034 0.000 0.912 127 S CB -0.633 62.541 63.200 -0.043 0.000 0.790 127 S HN 0.685 nan 8.310 nan 0.000 0.504 128 G N 0.463 109.244 108.800 -0.031 0.000 2.314 128 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.292 128 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.292 128 G C 0.193 175.074 174.900 -0.033 0.000 1.059 128 G CA 0.093 45.180 45.100 -0.022 0.000 0.982 128 G HN 1.079 nan 8.290 nan 0.000 0.505 129 G N -1.591 107.171 108.800 -0.063 0.000 2.718 129 G HA2 0.945 4.905 3.960 -0.000 0.000 0.295 129 G HA3 0.945 4.905 3.960 -0.000 0.000 0.295 129 G C -0.708 174.097 174.900 -0.158 0.000 1.421 129 G CA 0.076 45.124 45.100 -0.087 0.000 0.902 129 G HN 1.767 nan 8.290 nan 0.000 0.501 130 A N 0.748 123.445 122.820 -0.206 0.000 2.385 130 A HA 0.773 5.093 4.320 -0.000 0.000 0.290 130 A C -0.169 177.223 177.584 -0.320 0.000 1.094 130 A CA -0.526 51.292 52.037 -0.365 0.000 0.729 130 A CB 1.383 20.012 19.000 -0.619 0.000 1.194 130 A HN 0.965 nan 8.150 nan 0.000 0.442 131 S N 1.364 116.884 115.700 -0.300 0.000 2.438 131 S HA 0.500 4.970 4.470 -0.000 0.000 0.293 131 S C 0.065 174.476 174.600 -0.315 0.000 1.141 131 S CA -0.537 57.494 58.200 -0.282 0.000 1.080 131 S CB 1.201 64.268 63.200 -0.220 0.000 0.978 131 S HN 0.609 nan 8.310 nan 0.000 0.479 132 V N 4.019 123.721 119.914 -0.354 0.000 2.465 132 V HA 0.448 4.568 4.120 -0.000 0.000 0.279 132 V C 0.139 176.131 176.094 -0.170 0.000 1.045 132 V CA -0.603 61.544 62.300 -0.255 0.000 0.938 132 V CB 1.103 32.770 31.823 -0.260 0.000 0.986 132 V HN 0.666 nan 8.190 nan 0.000 0.467 133 V N 2.967 122.880 119.914 -0.001 0.000 2.815 133 V HA 0.551 4.671 4.120 -0.000 0.000 0.314 133 V C -0.346 175.832 176.094 0.140 0.000 1.064 133 V CA -0.540 61.761 62.300 0.002 0.000 0.952 133 V CB 2.072 33.748 31.823 -0.246 0.000 1.020 133 V HN 0.981 nan 8.190 nan 0.000 0.439 134 c N 3.910 122.515 118.600 0.008 0.000 2.679 134 c HA 0.632 5.201 4.570 -0.000 0.000 0.354 134 c C -0.956 173.109 174.090 -0.043 0.000 1.067 134 c CA -0.688 55.647 56.329 0.010 0.000 1.317 134 c CB -0.358 42.184 42.510 0.053 0.000 1.843 134 c HN 0.652 nan 8.230 nan 0.000 0.459 135 F N 5.218 125.272 119.950 0.173 0.000 2.399 135 F HA 0.718 5.245 4.527 -0.000 0.000 0.334 135 F C 0.062 175.889 175.800 0.044 0.000 1.097 135 F CA -0.945 57.129 58.000 0.122 0.000 1.076 135 F CB 1.288 40.407 39.000 0.198 0.000 1.162 135 F HN 0.277 nan 8.300 nan 0.000 0.495 136 L N 4.204 125.565 121.223 0.229 0.000 2.442 136 L HA 0.421 4.761 4.340 -0.000 0.000 0.261 136 L C -0.615 176.429 176.870 0.291 0.000 1.000 136 L CA -0.481 54.429 54.840 0.117 0.000 0.882 136 L CB 0.510 42.496 42.059 -0.123 0.000 1.207 136 L HN 0.379 nan 8.230 nan 0.000 0.443 137 N N 2.499 121.342 118.700 0.238 0.000 2.492 137 N HA 0.361 5.101 4.740 -0.000 0.000 0.289 137 N C -0.094 175.544 175.510 0.215 0.000 1.133 137 N CA -0.538 52.627 53.050 0.191 0.000 0.961 137 N CB 1.096 39.635 38.487 0.088 0.000 1.186 137 N HN 0.454 nan 8.380 nan 0.000 0.493 138 N N 0.519 119.286 118.700 0.113 0.000 2.667 138 N HA -0.211 4.529 4.740 -0.000 0.000 0.263 138 N C -0.895 174.703 175.510 0.148 0.000 1.038 138 N CA 0.681 53.763 53.050 0.054 0.000 0.749 138 N CB -1.482 37.029 38.487 0.040 0.000 0.892 138 N HN 0.417 nan 8.380 nan 0.000 0.546 139 F N -1.061 118.947 119.950 0.096 0.000 2.497 139 F HA 0.826 5.353 4.527 -0.000 0.000 0.331 139 F C -0.230 175.763 175.800 0.320 0.000 1.060 139 F CA -1.455 56.617 58.000 0.121 0.000 0.989 139 F CB 0.982 39.901 39.000 -0.136 0.000 1.245 139 F HN 0.057 nan 8.300 nan 0.000 0.486 140 Y N 1.852 122.389 120.300 0.395 0.000 2.482 140 Y HA 0.481 5.031 4.550 -0.000 0.000 0.334 140 Y C -2.917 173.246 175.900 0.438 0.000 1.091 140 Y CA -2.293 56.018 58.100 0.352 0.000 1.027 140 Y CB 2.451 41.009 38.460 0.162 0.000 1.306 140 Y HN 0.521 nan 8.280 nan 0.000 0.446 141 P HA 0.117 nan 4.420 nan 0.000 0.279 141 P C -0.199 177.076 177.300 -0.041 0.000 1.282 141 P CA -0.165 62.492 63.100 -0.739 0.000 0.788 141 P CB 1.379 32.775 31.700 -0.506 0.000 1.139 142 K N -0.342 119.892 120.400 -0.277 0.000 2.211 142 K HA -0.064 4.256 4.320 -0.000 0.000 0.203 142 K C -0.034 176.634 176.600 0.114 0.000 1.050 142 K CA 0.794 56.926 56.287 -0.259 0.000 0.945 142 K CB -0.329 31.607 32.500 -0.940 0.000 0.732 142 K HN 0.399 nan 8.250 nan 0.000 0.451 143 D N 1.665 122.094 120.400 0.049 0.000 2.382 143 D HA 0.076 4.716 4.640 -0.000 0.000 0.259 143 D C -0.104 176.356 176.300 0.266 0.000 1.224 143 D CA 0.491 54.538 54.000 0.079 0.000 0.894 143 D CB 0.944 41.734 40.800 -0.016 0.000 1.127 143 D HN 0.228 nan 8.370 nan 0.000 0.487 144 I N 1.329 122.046 120.570 0.246 0.000 2.841 144 I HA 0.207 4.377 4.170 -0.000 0.000 0.298 144 I C -1.601 174.598 176.117 0.137 0.000 1.304 144 I CA -0.707 60.693 61.300 0.168 0.000 1.019 144 I CB 2.421 40.333 38.000 -0.147 0.000 1.282 144 I HN 0.253 nan 8.210 nan 0.000 0.432 145 N N 6.030 124.762 118.700 0.054 0.000 2.399 145 N HA 0.598 5.338 4.740 -0.000 0.000 0.284 145 N C -1.793 173.713 175.510 -0.006 0.000 1.025 145 N CA -0.474 52.612 53.050 0.059 0.000 0.885 145 N CB 1.941 40.453 38.487 0.041 0.000 1.339 145 N HN 0.265 nan 8.380 nan 0.000 0.487 146 V N 2.335 122.249 119.914 0.002 0.000 2.612 146 V HA 0.510 4.630 4.120 -0.000 0.000 0.301 146 V C -0.244 175.812 176.094 -0.063 0.000 1.046 146 V CA -0.531 61.715 62.300 -0.091 0.000 0.946 146 V CB 1.556 33.298 31.823 -0.136 0.000 1.003 146 V HN 0.633 nan 8.190 nan 0.000 0.459 147 K N 2.199 122.511 120.400 -0.147 0.000 2.482 147 K HA 0.513 4.833 4.320 -0.000 0.000 0.251 147 K C -1.729 174.776 176.600 -0.159 0.000 0.936 147 K CA -0.193 56.055 56.287 -0.064 0.000 0.791 147 K CB 1.780 34.257 32.500 -0.038 0.000 1.213 147 K HN 0.637 nan 8.250 nan 0.000 0.428 148 W N 2.279 123.584 121.300 0.009 0.000 2.512 148 W HA 0.526 5.185 4.660 -0.000 0.000 0.335 148 W C -0.178 176.341 176.519 0.000 0.000 1.088 148 W CA -0.387 56.969 57.345 0.019 0.000 1.236 148 W CB 1.431 30.914 29.460 0.038 0.000 1.307 148 W HN 0.120 nan 8.180 nan 0.000 0.567 149 K N 3.140 123.684 120.400 0.240 0.000 2.513 149 K HA 0.481 4.801 4.320 -0.000 0.000 0.251 149 K C -1.340 175.276 176.600 0.027 0.000 0.939 149 K CA -0.755 55.585 56.287 0.089 0.000 0.793 149 K CB 1.945 34.459 32.500 0.022 0.000 1.241 149 K HN 0.357 nan 8.250 nan 0.000 0.431 150 I N 3.231 123.748 120.570 -0.088 0.000 2.390 150 I HA 0.141 4.311 4.170 -0.000 0.000 0.283 150 I C -0.816 175.158 176.117 -0.238 0.000 1.016 150 I CA -0.481 60.632 61.300 -0.313 0.000 1.151 150 I CB 1.361 39.094 38.000 -0.445 0.000 1.293 150 I HN 0.630 nan 8.210 nan 0.000 0.458 151 D N 5.774 126.048 120.400 -0.211 0.000 2.956 151 D HA -0.166 4.474 4.640 -0.000 0.000 0.240 151 D C 1.207 177.469 176.300 -0.065 0.000 1.141 151 D CA 1.563 55.503 54.000 -0.100 0.000 0.820 151 D CB -0.802 39.990 40.800 -0.014 0.000 0.988 151 D HN 1.081 nan 8.370 nan 0.000 0.417 152 G N -0.356 108.406 108.800 -0.063 0.000 2.494 152 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.252 152 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.252 152 G C 0.629 175.511 174.900 -0.029 0.000 1.025 152 G CA 0.853 45.929 45.100 -0.040 0.000 0.638 152 G HN 0.699 nan 8.290 nan 0.000 0.544 153 S N 1.393 117.073 115.700 -0.034 0.000 2.474 153 S HA 0.467 4.937 4.470 -0.000 0.000 0.276 153 S C 0.457 175.051 174.600 -0.009 0.000 1.227 153 S CA 0.108 58.296 58.200 -0.020 0.000 1.050 153 S CB 1.343 64.529 63.200 -0.024 0.000 0.939 153 S HN 0.768 nan 8.310 nan 0.000 0.490 154 E N 2.546 122.751 120.200 0.008 0.000 2.425 154 E HA 0.234 4.584 4.350 -0.000 0.000 0.258 154 E C -0.032 176.594 176.600 0.042 0.000 1.151 154 E CA -0.448 55.973 56.400 0.035 0.000 0.958 154 E CB 0.532 30.252 29.700 0.034 0.000 0.968 154 E HN 0.392 nan 8.360 nan 0.000 0.451 155 R N 0.755 121.305 120.500 0.084 0.000 2.673 155 R HA 0.133 4.473 4.340 -0.000 0.000 0.281 155 R C -0.190 176.170 176.300 0.100 0.000 0.991 155 R CA -0.203 55.940 56.100 0.072 0.000 0.896 155 R CB 1.408 31.744 30.300 0.060 0.000 1.201 155 R HN 0.775 nan 8.270 nan 0.000 0.457 156 Q N 1.389 121.228 119.800 0.064 0.000 2.254 156 Q HA 0.266 4.606 4.340 -0.000 0.000 0.259 156 Q C -0.467 175.559 176.000 0.044 0.000 0.815 156 Q CA -0.255 55.590 55.803 0.070 0.000 0.961 156 Q CB 0.438 29.210 28.738 0.057 0.000 1.140 156 Q HN 0.419 nan 8.270 nan 0.000 0.502 157 N N 1.115 119.828 118.700 0.022 0.000 2.472 157 N HA 0.309 5.049 4.740 -0.000 0.000 0.277 157 N C 0.435 175.932 175.510 -0.020 0.000 1.081 157 N CA 1.220 54.274 53.050 0.006 0.000 0.973 157 N CB 1.430 39.921 38.487 0.006 0.000 1.105 157 N HN 0.498 nan 8.380 nan 0.000 0.470 158 G N 0.650 109.433 108.800 -0.028 0.000 2.159 158 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.227 158 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.227 158 G C -0.189 174.649 174.900 -0.103 0.000 0.986 158 G CA -0.231 44.830 45.100 -0.065 0.000 0.651 158 G HN 0.453 nan 8.290 nan 0.000 0.523 159 V N 0.867 120.743 119.914 -0.065 0.000 2.439 159 V HA 0.752 4.872 4.120 -0.000 0.000 0.282 159 V C 0.165 176.262 176.094 0.005 0.000 1.039 159 V CA -0.586 61.677 62.300 -0.062 0.000 0.913 159 V CB 1.692 33.538 31.823 0.039 0.000 0.983 159 V HN 0.344 nan 8.190 nan 0.000 0.460 160 L N 5.883 127.106 121.223 -0.001 0.000 2.404 160 L HA 0.611 4.951 4.340 -0.000 0.000 0.272 160 L C -0.464 176.428 176.870 0.036 0.000 0.980 160 L CA -0.010 54.848 54.840 0.029 0.000 0.836 160 L CB 1.660 43.716 42.059 -0.004 0.000 1.238 160 L HN 0.621 nan 8.230 nan 0.000 0.408 161 N N 2.364 121.096 118.700 0.054 0.000 2.404 161 N HA 0.680 5.420 4.740 -0.000 0.000 0.297 161 N C -1.240 174.264 175.510 -0.010 0.000 1.163 161 N CA -0.626 52.385 53.050 -0.067 0.000 0.864 161 N CB 2.174 40.550 38.487 -0.184 0.000 1.247 161 N HN 0.416 nan 8.380 nan 0.000 0.510 162 S N -0.025 115.533 115.700 -0.236 0.000 2.535 162 S HA 0.561 5.031 4.470 -0.000 0.000 0.272 162 S C -1.987 172.553 174.600 -0.099 0.000 1.149 162 S CA -0.732 57.496 58.200 0.046 0.000 0.888 162 S CB 0.797 64.042 63.200 0.076 0.000 1.110 162 S HN 0.450 nan 8.310 nan 0.000 0.463 163 W N 2.583 123.955 121.300 0.119 0.000 2.761 163 W HA 0.412 5.072 4.660 -0.000 0.000 0.340 163 W C 0.208 176.797 176.519 0.117 0.000 1.072 163 W CA -0.688 56.737 57.345 0.134 0.000 1.215 163 W CB 1.903 31.424 29.460 0.101 0.000 1.420 163 W HN 0.789 nan 8.180 nan 0.000 0.519 164 T N -0.864 113.882 114.554 0.319 0.000 2.922 164 T HA 0.141 4.491 4.350 -0.000 0.000 0.285 164 T C -0.032 174.834 174.700 0.277 0.000 1.005 164 T CA -0.519 61.709 62.100 0.212 0.000 1.061 164 T CB 1.869 70.800 68.868 0.106 0.000 1.007 164 T HN 0.196 nan 8.240 nan 0.000 0.502 165 D N 0.679 121.185 120.400 0.177 0.000 2.362 165 D HA 0.030 4.669 4.640 -0.000 0.000 0.238 165 D C 0.312 176.653 176.300 0.068 0.000 1.212 165 D CA 0.016 54.110 54.000 0.157 0.000 0.902 165 D CB 0.537 41.383 40.800 0.076 0.000 1.180 165 D HN 0.727 nan 8.370 nan 0.000 0.445 166 Q N 1.287 121.059 119.800 -0.047 0.000 2.263 166 Q HA -0.063 4.277 4.340 -0.000 0.000 0.289 166 Q C -0.270 175.586 176.000 -0.239 0.000 1.061 166 Q CA 0.116 55.673 55.803 -0.409 0.000 0.927 166 Q CB 0.459 29.001 28.738 -0.327 0.000 1.154 166 Q HN 0.326 nan 8.270 nan 0.000 0.378 167 D N 2.027 122.255 120.400 -0.285 0.000 2.458 167 D HA -0.056 4.584 4.640 -0.000 0.000 0.243 167 D C 0.506 176.724 176.300 -0.137 0.000 1.146 167 D CA 0.405 54.305 54.000 -0.167 0.000 0.877 167 D CB 1.006 41.713 40.800 -0.155 0.000 1.176 167 D HN 0.752 nan 8.370 nan 0.000 0.461 168 S N 4.187 119.840 115.700 -0.079 0.000 2.368 168 S HA -0.179 4.291 4.470 -0.000 0.000 0.224 168 S C 1.555 176.128 174.600 -0.045 0.000 1.029 168 S CA 0.718 58.892 58.200 -0.043 0.000 0.988 168 S CB 0.070 63.261 63.200 -0.015 0.000 0.838 168 S HN 0.372 nan 8.310 nan 0.000 0.462 169 K N 1.921 122.291 120.400 -0.052 0.000 2.044 169 K HA 0.049 4.369 4.320 -0.000 0.000 0.204 169 K C 1.418 177.977 176.600 -0.068 0.000 1.049 169 K CA 1.518 57.776 56.287 -0.047 0.000 0.945 169 K CB -0.229 32.248 32.500 -0.039 0.000 0.724 169 K HN 0.669 nan 8.250 nan 0.000 0.440 170 D N -2.061 118.283 120.400 -0.093 0.000 2.503 170 D HA 0.129 4.768 4.640 -0.000 0.000 0.218 170 D C -0.549 175.653 176.300 -0.163 0.000 1.183 170 D CA -0.053 53.883 54.000 -0.108 0.000 0.827 170 D CB 0.314 41.065 40.800 -0.081 0.000 1.034 170 D HN -0.083 nan 8.370 nan 0.000 0.510 171 S N -0.709 114.868 115.700 -0.205 0.000 3.476 171 S HA -0.167 4.303 4.470 -0.000 0.000 0.309 171 S C 0.543 174.933 174.600 -0.349 0.000 1.222 171 S CA 1.165 59.189 58.200 -0.294 0.000 0.922 171 S CB -2.562 60.442 63.200 -0.328 0.000 1.023 171 S HN 0.834 nan 8.310 nan 0.000 0.591 172 T N -1.191 113.172 114.554 -0.317 0.000 2.936 172 T HA 0.773 5.123 4.350 -0.000 0.000 0.282 172 T C -0.211 174.123 174.700 -0.609 0.000 1.003 172 T CA -0.687 61.229 62.100 -0.307 0.000 1.005 172 T CB 1.049 69.833 68.868 -0.141 0.000 1.097 172 T HN 0.145 nan 8.240 nan 0.000 0.532 173 Y N -0.490 119.630 120.300 -0.299 0.000 2.602 173 Y HA 0.715 5.265 4.550 -0.000 0.000 0.330 173 Y C 0.615 176.164 175.900 -0.585 0.000 1.114 173 Y CA -0.826 57.021 58.100 -0.422 0.000 1.182 173 Y CB 2.193 40.304 38.460 -0.581 0.000 1.305 173 Y HN 0.865 nan 8.280 nan 0.000 0.502 174 S N 1.073 116.701 115.700 -0.120 0.000 2.570 174 S HA 0.784 5.254 4.470 -0.000 0.000 0.270 174 S C -1.388 173.330 174.600 0.197 0.000 1.149 174 S CA -1.056 57.209 58.200 0.109 0.000 0.837 174 S CB 2.085 65.326 63.200 0.069 0.000 1.124 174 S HN 0.596 nan 8.310 nan 0.000 0.465 175 M N 0.077 119.796 119.600 0.198 0.000 2.365 175 M HA 0.721 5.201 4.480 -0.000 0.000 0.287 175 M C -0.853 175.445 176.300 -0.003 0.000 1.154 175 M CA -0.582 54.634 55.300 -0.141 0.000 0.941 175 M CB 2.036 34.191 32.600 -0.741 0.000 1.704 175 M HN 0.536 nan 8.290 nan 0.000 0.479 176 S N 1.518 117.234 115.700 0.027 0.000 2.565 176 S HA 0.856 5.326 4.470 -0.000 0.000 0.290 176 S C -0.444 174.141 174.600 -0.025 0.000 1.150 176 S CA -0.264 58.034 58.200 0.163 0.000 1.058 176 S CB 1.753 65.162 63.200 0.348 0.000 1.032 176 S HN 1.164 nan 8.310 nan 0.000 0.510 177 S N 1.802 117.517 115.700 0.024 0.000 2.733 177 S HA 0.560 5.030 4.470 -0.000 0.000 0.294 177 S C -1.045 173.691 174.600 0.226 0.000 1.149 177 S CA -0.564 57.700 58.200 0.106 0.000 1.034 177 S CB 0.993 64.289 63.200 0.161 0.000 1.015 177 S HN 0.811 nan 8.310 nan 0.000 0.486 178 T N 5.207 119.792 114.554 0.053 0.000 2.758 178 T HA 0.478 4.827 4.350 -0.000 0.000 0.285 178 T C -0.665 173.822 174.700 -0.355 0.000 0.981 178 T CA -0.458 61.569 62.100 -0.123 0.000 0.965 178 T CB 1.042 69.837 68.868 -0.122 0.000 0.927 178 T HN 0.640 nan 8.240 nan 0.000 0.448 179 L N 4.737 125.507 121.223 -0.754 0.000 2.262 179 L HA 0.513 4.853 4.340 -0.000 0.000 0.288 179 L C -0.023 176.565 176.870 -0.470 0.000 1.035 179 L CA -0.031 54.317 54.840 -0.821 0.000 0.820 179 L CB 0.540 41.755 42.059 -1.407 0.000 1.204 179 L HN 0.705 nan 8.230 nan 0.000 0.424 180 T N 4.735 119.110 114.554 -0.298 0.000 2.771 180 T HA 0.729 5.079 4.350 -0.000 0.000 0.281 180 T C 0.056 174.672 174.700 -0.141 0.000 0.982 180 T CA -0.608 61.370 62.100 -0.204 0.000 0.978 180 T CB 1.263 70.039 68.868 -0.152 0.000 0.930 180 T HN 0.492 nan 8.240 nan 0.000 0.447 181 L N 1.354 122.508 121.223 -0.115 0.000 2.161 181 L HA 0.757 5.097 4.340 -0.000 0.000 0.248 181 L C 0.488 177.338 176.870 -0.034 0.000 1.088 181 L CA -1.376 53.440 54.840 -0.040 0.000 0.987 181 L CB 1.530 43.607 42.059 0.030 0.000 1.563 181 L HN 0.779 nan 8.230 nan 0.000 0.472 182 T N -3.391 111.174 114.554 0.019 0.000 2.925 182 T HA 0.232 4.582 4.350 -0.000 0.000 0.285 182 T C 0.608 175.342 174.700 0.057 0.000 1.021 182 T CA -0.769 61.342 62.100 0.019 0.000 1.042 182 T CB 1.845 70.732 68.868 0.031 0.000 1.037 182 T HN 0.642 nan 8.240 nan 0.000 0.481 183 K N 1.005 121.423 120.400 0.031 0.000 2.074 183 K HA -0.266 4.054 4.320 -0.000 0.000 0.209 183 K C 1.505 178.199 176.600 0.157 0.000 1.048 183 K CA 2.177 58.509 56.287 0.074 0.000 0.926 183 K CB -0.471 32.046 32.500 0.029 0.000 0.713 183 K HN 0.834 nan 8.250 nan 0.000 0.444 184 D N 0.471 120.935 120.400 0.106 0.000 2.178 184 D HA -0.194 4.446 4.640 -0.000 0.000 0.202 184 D C 1.740 178.115 176.300 0.125 0.000 0.974 184 D CA 1.175 55.233 54.000 0.098 0.000 0.841 184 D CB 0.164 41.001 40.800 0.061 0.000 0.953 184 D HN 0.521 nan 8.370 nan 0.000 0.478 185 E N -1.165 119.133 120.200 0.164 0.000 2.170 185 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 185 E C 2.062 178.885 176.600 0.372 0.000 0.981 185 E CA 0.188 56.724 56.400 0.227 0.000 0.830 185 E CB -0.356 29.465 29.700 0.201 0.000 0.775 185 E HN 0.298 nan 8.360 nan 0.000 0.470 186 Y N 1.690 122.112 120.300 0.203 0.000 2.181 186 Y HA -0.096 4.454 4.550 -0.000 0.000 0.288 186 Y C 1.410 177.461 175.900 0.252 0.000 1.146 186 Y CA 1.871 60.116 58.100 0.243 0.000 1.164 186 Y CB 0.133 38.633 38.460 0.066 0.000 0.982 186 Y HN 0.041 nan 8.280 nan 0.000 0.515 187 E N 0.085 120.386 120.200 0.169 0.000 2.512 187 E HA -0.024 4.326 4.350 -0.000 0.000 0.195 187 E C 0.713 177.280 176.600 -0.054 0.000 1.083 187 E CA 0.132 56.549 56.400 0.027 0.000 0.873 187 E CB 0.045 29.799 29.700 0.091 0.000 0.897 187 E HN 0.467 nan 8.360 nan 0.000 0.514 188 R N 0.514 120.960 120.500 -0.090 0.000 2.700 188 R HA 0.208 4.548 4.340 -0.000 0.000 0.399 188 R C -0.426 175.387 176.300 -0.813 0.000 1.115 188 R CA -0.069 55.838 56.100 -0.322 0.000 1.058 188 R CB 0.485 30.616 30.300 -0.281 0.000 1.389 188 R HN 0.063 nan 8.270 nan 0.000 0.582 189 H N -1.610 117.418 119.070 -0.069 0.000 3.016 189 H HA 0.167 4.723 4.556 -0.000 0.000 0.362 189 H C -0.183 175.047 175.328 -0.164 0.000 1.233 189 H CA -0.771 55.200 56.048 -0.128 0.000 1.124 189 H CB 2.152 31.806 29.762 -0.179 0.000 1.850 189 H HN -0.103 nan 8.280 nan 0.000 0.549 190 N N 0.069 118.712 118.700 -0.095 0.000 2.607 190 N HA 0.006 4.745 4.740 -0.000 0.000 0.207 190 N C -0.437 174.939 175.510 -0.222 0.000 1.040 190 N CA 0.433 53.391 53.050 -0.152 0.000 0.947 190 N CB 0.747 39.155 38.487 -0.132 0.000 1.293 190 N HN 0.304 nan 8.380 nan 0.000 0.446 191 S N 0.054 115.581 115.700 -0.287 0.000 2.437 191 S HA 0.399 4.869 4.470 -0.000 0.000 0.305 191 S C -1.482 172.841 174.600 -0.461 0.000 1.109 191 S CA -0.386 57.651 58.200 -0.271 0.000 1.099 191 S CB 0.724 63.831 63.200 -0.155 0.000 1.004 191 S HN 0.240 nan 8.310 nan 0.000 0.475 192 Y N 1.817 122.197 120.300 0.134 0.000 2.491 192 Y HA 0.353 4.903 4.550 -0.000 0.000 0.334 192 Y C 0.856 176.919 175.900 0.272 0.000 0.969 192 Y CA -0.627 57.653 58.100 0.300 0.000 1.241 192 Y CB 0.685 39.438 38.460 0.489 0.000 1.105 192 Y HN 0.445 nan 8.280 nan 0.000 0.503 193 T N 1.763 116.455 114.554 0.231 0.000 2.929 193 T HA 0.393 4.743 4.350 -0.000 0.000 0.284 193 T C -0.880 173.722 174.700 -0.164 0.000 1.014 193 T CA -0.643 61.482 62.100 0.042 0.000 1.051 193 T CB 1.498 70.354 68.868 -0.020 0.000 1.028 193 T HN 0.686 nan 8.240 nan 0.000 0.485 194 c N 3.276 121.648 118.600 -0.380 0.000 2.801 194 c HA 0.452 5.021 4.570 -0.000 0.000 0.296 194 c C -0.414 173.408 174.090 -0.447 0.000 1.054 194 c CA -0.561 55.295 56.329 -0.789 0.000 1.442 194 c CB -1.131 40.801 42.510 -0.963 0.000 1.860 194 c HN 0.934 nan 8.230 nan 0.000 0.459 195 E N 3.075 123.068 120.200 -0.344 0.000 2.216 195 E HA 0.633 4.983 4.350 -0.000 0.000 0.279 195 E C -0.157 176.319 176.600 -0.207 0.000 0.997 195 E CA -0.175 56.098 56.400 -0.212 0.000 0.817 195 E CB 1.865 31.482 29.700 -0.139 0.000 1.096 195 E HN 0.825 nan 8.360 nan 0.000 0.393 196 A N 2.259 124.975 122.820 -0.173 0.000 2.330 196 A HA 0.555 4.875 4.320 -0.000 0.000 0.327 196 A C -0.185 177.347 177.584 -0.088 0.000 1.155 196 A CA -0.652 51.291 52.037 -0.157 0.000 0.803 196 A CB 1.265 20.138 19.000 -0.212 0.000 1.208 196 A HN 0.571 nan 8.150 nan 0.000 0.477 197 T N -0.274 114.249 114.554 -0.052 0.000 2.856 197 T HA 0.731 5.081 4.350 -0.000 0.000 0.283 197 T C -0.704 174.035 174.700 0.064 0.000 1.008 197 T CA -0.428 61.669 62.100 -0.004 0.000 0.997 197 T CB 1.044 69.907 68.868 -0.009 0.000 0.992 197 T HN 0.910 nan 8.240 nan 0.000 0.454 198 H N 1.305 120.337 119.070 -0.063 0.000 3.024 198 H HA 0.256 4.812 4.556 -0.000 0.000 0.324 198 H C 0.338 175.654 175.328 -0.020 0.000 1.347 198 H CA -0.632 55.383 56.048 -0.055 0.000 1.182 198 H CB 2.197 31.898 29.762 -0.101 0.000 1.889 198 H HN 0.762 nan 8.280 nan 0.000 0.528 199 K N 0.697 120.783 120.400 -0.523 0.000 2.160 199 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 199 K C 1.071 177.564 176.600 -0.179 0.000 1.047 199 K CA 2.069 58.154 56.287 -0.336 0.000 0.930 199 K CB -0.179 32.071 32.500 -0.416 0.000 0.720 199 K HN 0.579 nan 8.250 nan 0.000 0.450 200 T N -1.695 112.778 114.554 -0.136 0.000 3.380 200 T HA 0.110 4.460 4.350 -0.000 0.000 0.250 200 T C 0.054 174.782 174.700 0.046 0.000 1.082 200 T CA -0.195 61.923 62.100 0.031 0.000 0.968 200 T CB -0.008 68.966 68.868 0.175 0.000 1.027 200 T HN 0.073 nan 8.240 nan 0.000 0.575 201 S N -0.074 115.635 115.700 0.014 0.000 2.596 201 S HA 0.290 4.760 4.470 -0.000 0.000 0.305 201 S C 0.609 175.209 174.600 0.000 0.000 1.086 201 S CA -0.308 57.902 58.200 0.016 0.000 0.909 201 S CB 0.679 63.898 63.200 0.030 0.000 1.106 201 S HN 0.363 nan 8.310 nan 0.000 0.450 202 T N 1.474 116.027 114.554 -0.001 0.000 3.163 202 T HA 0.224 4.574 4.350 -0.000 0.000 0.260 202 T C 0.766 175.461 174.700 -0.007 0.000 1.156 202 T CA 0.647 62.743 62.100 -0.006 0.000 1.072 202 T CB -0.594 68.271 68.868 -0.005 0.000 0.937 202 T HN 0.940 nan 8.240 nan 0.000 0.528 203 S N 0.214 115.911 115.700 -0.006 0.000 2.618 203 S HA 0.654 5.124 4.470 -0.000 0.000 0.277 203 S C -3.375 171.218 174.600 -0.012 0.000 1.138 203 S CA -1.850 56.344 58.200 -0.010 0.000 0.844 203 S CB 1.925 65.118 63.200 -0.011 0.000 1.127 203 S HN -0.057 nan 8.310 nan 0.000 0.474 204 P HA 0.427 nan 4.420 nan 0.000 0.275 204 P C -1.008 176.266 177.300 -0.043 0.000 1.228 204 P CA -0.420 62.659 63.100 -0.035 0.000 0.786 204 P CB 0.132 31.803 31.700 -0.047 0.000 0.927 205 I N 2.155 122.689 120.570 -0.059 0.000 2.395 205 I HA 0.185 4.355 4.170 -0.000 0.000 0.289 205 I C 0.322 176.379 176.117 -0.101 0.000 1.023 205 I CA -0.264 60.993 61.300 -0.071 0.000 1.350 205 I CB 0.606 38.560 38.000 -0.076 0.000 1.409 205 I HN 0.026 nan 8.210 nan 0.000 0.507 206 V N 6.661 126.522 119.914 -0.088 0.000 2.482 206 V HA 0.468 4.588 4.120 -0.000 0.000 0.295 206 V C -0.273 175.770 176.094 -0.084 0.000 1.026 206 V CA -0.821 61.421 62.300 -0.098 0.000 0.856 206 V CB 1.609 33.389 31.823 -0.073 0.000 1.001 206 V HN 0.536 nan 8.190 nan 0.000 0.424 207 K N 2.827 123.163 120.400 -0.108 0.000 2.323 207 K HA 0.748 5.068 4.320 -0.000 0.000 0.259 207 K C -0.654 175.924 176.600 -0.036 0.000 0.947 207 K CA -0.354 55.888 56.287 -0.076 0.000 0.819 207 K CB 2.298 34.733 32.500 -0.109 0.000 1.109 207 K HN 0.594 nan 8.250 nan 0.000 0.429 208 S N 1.512 117.228 115.700 0.027 0.000 2.638 208 S HA 0.710 5.180 4.470 -0.000 0.000 0.302 208 S C -1.426 173.301 174.600 0.213 0.000 1.096 208 S CA -0.698 57.563 58.200 0.101 0.000 0.953 208 S CB 1.132 64.357 63.200 0.043 0.000 1.107 208 S HN 0.504 nan 8.310 nan 0.000 0.503 209 F N 1.742 121.761 119.950 0.115 0.000 2.588 209 F HA 0.550 5.077 4.527 -0.000 0.000 0.314 209 F C -1.689 174.215 175.800 0.172 0.000 1.134 209 F CA -0.693 57.391 58.000 0.139 0.000 0.961 209 F CB 1.040 40.151 39.000 0.185 0.000 1.239 209 F HN 0.612 nan 8.300 nan 0.000 0.448 210 N N 5.949 124.161 118.700 -0.814 0.000 2.483 210 N HA 0.365 5.105 4.740 -0.000 0.000 0.267 210 N C 0.357 175.398 175.510 -0.782 0.000 0.998 210 N CA -0.903 51.783 53.050 -0.606 0.000 0.918 210 N CB 1.890 40.213 38.487 -0.274 0.000 1.215 210 N HN 0.552 nan 8.380 nan 0.000 0.500 211 R N 0.994 121.098 120.500 -0.659 0.000 2.127 211 R HA -0.088 4.252 4.340 -0.000 0.000 0.238 211 R C 0.399 176.599 176.300 -0.166 0.000 1.134 211 R CA 0.975 56.861 56.100 -0.356 0.000 0.975 211 R CB -0.149 30.040 30.300 -0.186 0.000 0.865 211 R HN 0.524 nan 8.270 nan 0.000 0.447 212 N N 0.953 119.552 118.700 -0.167 0.000 2.398 212 N HA -0.040 4.700 4.740 -0.000 0.000 0.188 212 N C 0.114 175.581 175.510 -0.072 0.000 1.122 212 N CA 0.301 53.296 53.050 -0.092 0.000 0.866 212 N CB 0.352 38.788 38.487 -0.085 0.000 0.970 212 N HN 0.445 nan 8.380 nan 0.000 0.462 213 E N 0.588 120.735 120.200 -0.088 0.000 2.235 213 E HA 0.532 4.882 4.350 -0.000 0.000 0.265 213 E C -0.455 176.145 176.600 -0.001 0.000 0.940 213 E CA -0.718 55.654 56.400 -0.046 0.000 0.819 213 E CB 2.112 31.776 29.700 -0.060 0.000 1.206 213 E HN 0.193 nan 8.360 nan 0.000 0.409 214 C N 0.000 119.308 119.300 0.013 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.039 59.018 0.035 0.000 1.963 214 C CB 0.000 27.773 27.740 0.055 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568