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 1dlp_1_E DATA FIRST_RESID 1 DATA SEQUENCE NNILFGLSHE GSHPQTLHAA QSLELSSFRF TMQSDcNLVL FDSDVRVWAS DATA SEQUENCE NTAGATGcRA VLQSDGLLVI LTAQNTIRWS SGTKGSIGNY VLVLQPDRTV DATA SEQUENCE TIYGPGLWDS GTSNKGSVVV ANNGNSILYS TXXXXNHPQT LHATQSLQLS DATA SEQUENCE PYRLSMETDc NLVLFDRDDR VWSTNTAGKG TGcRAVLQPN GRMDVLTNQN DATA SEQUENCE IAVWTSGNSR SAGRYVFVLQ PDRNLAIYGG ALWTT 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.583 175.510 0.121 0.000 1.280 1 N CA 0.000 53.121 53.050 0.118 0.000 0.885 1 N CB 0.000 38.569 38.487 0.137 0.000 1.341 2 N N -1.013 117.757 118.700 0.117 0.000 2.081 2 N HA 0.294 5.034 4.740 -0.000 0.000 0.230 2 N C -0.426 175.133 175.510 0.081 0.000 1.351 2 N CA -0.463 52.655 53.050 0.112 0.000 0.840 2 N CB 0.934 39.481 38.487 0.099 0.000 1.189 2 N HN 0.551 nan 8.380 nan 0.000 0.503 3 I N -1.406 119.202 120.570 0.065 0.000 2.797 3 I HA 0.678 4.848 4.170 -0.000 0.000 0.307 3 I C -1.368 174.748 176.117 -0.000 0.000 1.033 3 I CA -1.232 60.047 61.300 -0.035 0.000 1.071 3 I CB 1.935 39.838 38.000 -0.162 0.000 1.255 3 I HN -0.089 nan 8.210 nan 0.000 0.445 4 L N 4.332 125.506 121.223 -0.082 0.000 2.319 4 L HA 0.706 5.046 4.340 -0.000 0.000 0.267 4 L C -1.709 175.118 176.870 -0.071 0.000 1.011 4 L CA -0.645 54.219 54.840 0.040 0.000 0.818 4 L CB 1.691 43.818 42.059 0.114 0.000 1.316 4 L HN 0.609 nan 8.230 nan 0.000 0.432 5 F N 0.741 120.703 119.950 0.020 0.000 2.508 5 F HA 0.694 5.221 4.527 -0.000 0.000 0.325 5 F C 1.048 176.822 175.800 -0.045 0.000 1.090 5 F CA -0.701 57.271 58.000 -0.045 0.000 0.945 5 F CB 1.561 40.511 39.000 -0.083 0.000 1.156 5 F HN 0.653 nan 8.300 nan 0.000 0.463 6 G N 2.393 111.233 108.800 0.067 0.000 2.305 6 G HA2 0.181 4.141 3.960 -0.000 0.000 0.243 6 G HA3 0.181 4.141 3.960 -0.000 0.000 0.243 6 G C 0.716 175.626 174.900 0.017 0.000 1.288 6 G CA -0.458 44.647 45.100 0.009 0.000 0.901 6 G HN 0.840 nan 8.290 nan 0.000 0.516 7 L N 1.602 122.829 121.223 0.007 0.000 2.757 7 L HA -0.077 4.263 4.340 -0.000 0.000 0.243 7 L C 1.170 178.035 176.870 -0.008 0.000 1.182 7 L CA 0.338 55.187 54.840 0.015 0.000 0.851 7 L CB -0.559 41.509 42.059 0.014 0.000 0.989 7 L HN 0.300 nan 8.230 nan 0.000 0.457 8 S N -0.574 115.096 115.700 -0.051 0.000 2.475 8 S HA 0.187 4.657 4.470 -0.000 0.000 0.281 8 S C 0.507 174.864 174.600 -0.406 0.000 1.198 8 S CA -0.812 57.352 58.200 -0.061 0.000 1.063 8 S CB 0.455 63.644 63.200 -0.018 0.000 0.972 8 S HN 0.419 nan 8.310 nan 0.000 0.486 9 H N 2.487 121.546 119.070 -0.018 0.000 1.463 9 H HA -0.286 4.270 4.556 -0.000 0.000 0.123 9 H C 0.981 176.232 175.328 -0.129 0.000 2.930 9 H CA 1.450 57.463 56.048 -0.058 0.000 1.866 9 H CB -1.022 28.719 29.762 -0.035 0.000 2.219 9 H HN 0.738 nan 8.280 nan 0.000 0.945 10 E N 0.092 120.392 120.200 0.166 0.000 3.678 10 E HA -0.298 4.051 4.350 -0.000 0.000 0.453 10 E C 1.311 177.864 176.600 -0.078 0.000 1.637 10 E CA 1.683 58.154 56.400 0.118 0.000 1.607 10 E CB -0.868 28.937 29.700 0.175 0.000 1.315 10 E HN 0.717 nan 8.360 nan 0.000 0.372 11 G N -0.642 108.087 108.800 -0.119 0.000 2.514 11 G HA2 0.302 4.262 3.960 -0.000 0.000 0.245 11 G HA3 0.302 4.262 3.960 -0.000 0.000 0.245 11 G C -0.739 173.902 174.900 -0.431 0.000 1.488 11 G CA 0.522 45.498 45.100 -0.207 0.000 1.063 11 G HN 1.032 nan 8.290 nan 0.000 0.557 12 S N -1.550 113.869 115.700 -0.469 0.000 3.418 12 S HA -0.158 4.312 4.470 -0.000 0.000 0.857 12 S C -0.233 173.813 174.600 -0.922 0.000 1.161 12 S CA 0.897 58.670 58.200 -0.712 0.000 0.994 12 S CB -1.108 61.408 63.200 -1.140 0.000 0.757 12 S HN 0.981 nan 8.310 nan 0.000 0.273 13 H N 2.404 121.223 119.070 -0.418 0.000 4.103 13 H HA 0.568 5.124 4.556 -0.000 0.000 0.392 13 H C -2.438 172.948 175.328 0.097 0.000 1.559 13 H CA -1.083 54.887 56.048 -0.130 0.000 1.154 13 H CB -0.592 29.140 29.762 -0.049 0.000 1.139 13 H HN 0.456 nan 8.280 nan 0.000 0.766 14 P HA -0.151 nan 4.420 nan 0.000 0.258 14 P C -0.001 177.516 177.300 0.362 0.000 1.102 14 P CA 0.995 64.287 63.100 0.320 0.000 0.757 14 P CB 0.296 32.147 31.700 0.252 0.000 0.681 15 Q N 0.330 120.355 119.800 0.376 0.000 2.356 15 Q HA 0.089 4.429 4.340 -0.000 0.000 0.205 15 Q C 0.080 176.173 176.000 0.155 0.000 0.901 15 Q CA 0.699 56.670 55.803 0.281 0.000 0.938 15 Q CB 0.603 29.528 28.738 0.313 0.000 1.081 15 Q HN 0.464 nan 8.270 nan 0.000 0.517 16 T N 0.105 114.735 114.554 0.126 0.000 2.923 16 T HA 0.419 4.769 4.350 -0.000 0.000 0.311 16 T C -1.058 173.658 174.700 0.027 0.000 1.183 16 T CA -0.599 61.520 62.100 0.033 0.000 1.020 16 T CB 1.754 70.605 68.868 -0.028 0.000 1.165 16 T HN -0.002 nan 8.240 nan 0.000 0.482 17 L N 2.882 124.088 121.223 -0.030 0.000 2.289 17 L HA 0.490 4.830 4.340 -0.000 0.000 0.285 17 L C 0.659 177.482 176.870 -0.079 0.000 1.049 17 L CA -0.730 54.101 54.840 -0.015 0.000 0.804 17 L CB 1.038 43.075 42.059 -0.037 0.000 1.195 17 L HN 0.723 nan 8.230 nan 0.000 0.428 18 H N 1.851 120.921 119.070 0.001 0.000 3.825 18 H HA 0.366 4.922 4.556 -0.000 0.000 0.184 18 H C 0.162 175.481 175.328 -0.015 0.000 1.563 18 H CA 0.167 56.212 56.048 -0.005 0.000 1.453 18 H CB 1.201 30.960 29.762 -0.005 0.000 0.783 18 H HN 0.601 nan 8.280 nan 0.000 0.662 19 A N -0.540 122.393 122.820 0.187 0.000 2.551 19 A HA 0.491 4.811 4.320 -0.000 0.000 0.252 19 A C 0.642 178.251 177.584 0.042 0.000 1.199 19 A CA 0.664 52.745 52.037 0.074 0.000 0.972 19 A CB 0.452 19.496 19.000 0.073 0.000 1.153 19 A HN 0.479 nan 8.150 nan 0.000 0.559 20 A N -0.356 122.490 122.820 0.043 0.000 2.573 20 A HA 0.466 4.786 4.320 -0.000 0.000 0.269 20 A C 0.034 177.635 177.584 0.029 0.000 0.901 20 A CA -0.136 51.915 52.037 0.023 0.000 1.066 20 A CB -0.222 18.786 19.000 0.014 0.000 1.221 20 A HN 0.307 nan 8.150 nan 0.000 0.483 21 Q N 1.180 121.007 119.800 0.044 0.000 2.288 21 Q HA 0.586 4.926 4.340 -0.000 0.000 0.258 21 Q C -0.032 175.993 176.000 0.043 0.000 0.957 21 Q CA 0.392 56.229 55.803 0.056 0.000 0.919 21 Q CB 0.590 29.380 28.738 0.086 0.000 1.185 21 Q HN 0.530 nan 8.270 nan 0.000 0.408 22 S N 2.875 118.615 115.700 0.066 0.000 2.811 22 S HA 0.742 5.212 4.470 -0.000 0.000 0.311 22 S C -1.198 173.488 174.600 0.144 0.000 1.152 22 S CA -0.928 57.330 58.200 0.096 0.000 0.864 22 S CB 0.823 64.097 63.200 0.123 0.000 1.226 22 S HN 0.546 nan 8.310 nan 0.000 0.541 23 L N 0.692 122.042 121.223 0.211 0.000 2.408 23 L HA 0.651 4.990 4.340 -0.000 0.000 0.268 23 L C -0.699 176.303 176.870 0.220 0.000 0.986 23 L CA -0.474 54.497 54.840 0.218 0.000 0.820 23 L CB 1.901 44.108 42.059 0.247 0.000 1.303 23 L HN 0.619 nan 8.230 nan 0.000 0.411 24 E N 3.025 123.330 120.200 0.175 0.000 2.266 24 E HA 0.519 4.869 4.350 -0.000 0.000 0.268 24 E C -1.313 175.379 176.600 0.154 0.000 0.879 24 E CA -0.752 55.749 56.400 0.168 0.000 0.762 24 E CB 2.903 32.675 29.700 0.120 0.000 1.199 24 E HN 0.318 nan 8.360 nan 0.000 0.422 25 L N 3.236 124.557 121.223 0.164 0.000 2.387 25 L HA 0.181 4.521 4.340 -0.000 0.000 0.259 25 L C -0.151 176.712 176.870 -0.012 0.000 1.050 25 L CA -0.030 54.862 54.840 0.086 0.000 0.922 25 L CB 0.792 42.922 42.059 0.118 0.000 1.280 25 L HN 0.765 nan 8.230 nan 0.000 0.449 26 S N 2.056 117.747 115.700 -0.015 0.000 3.356 26 S HA -0.236 4.234 4.470 -0.000 0.000 0.376 26 S C 0.894 175.449 174.600 -0.076 0.000 0.924 26 S CA 1.146 59.309 58.200 -0.063 0.000 1.316 26 S CB -0.440 62.668 63.200 -0.153 0.000 0.922 26 S HN 1.048 nan 8.310 nan 0.000 0.553 27 S N 0.877 116.589 115.700 0.020 0.000 1.213 27 S HA -0.098 4.372 4.470 -0.000 0.000 0.253 27 S C -0.059 174.769 174.600 0.379 0.000 0.584 27 S CA 0.341 58.592 58.200 0.085 0.000 0.965 27 S CB -1.286 61.831 63.200 -0.139 0.000 0.888 27 S HN 0.787 nan 8.310 nan 0.000 0.486 28 F N 3.941 123.947 119.950 0.093 0.000 2.404 28 F HA 0.562 5.089 4.527 -0.000 0.000 0.345 28 F C 0.578 176.463 175.800 0.142 0.000 1.110 28 F CA -0.702 57.375 58.000 0.130 0.000 1.130 28 F CB 1.069 40.130 39.000 0.101 0.000 1.129 28 F HN 0.213 nan 8.300 nan 0.000 0.500 29 R N 2.981 123.682 120.500 0.335 0.000 2.502 29 R HA 0.382 4.722 4.340 -0.000 0.000 0.298 29 R C -1.723 174.809 176.300 0.386 0.000 1.018 29 R CA -0.709 55.557 56.100 0.277 0.000 0.899 29 R CB 1.257 31.651 30.300 0.156 0.000 1.181 29 R HN 0.469 nan 8.270 nan 0.000 0.444 30 F N 3.983 124.047 119.950 0.190 0.000 2.300 30 F HA 0.323 4.850 4.527 -0.000 0.000 0.364 30 F C -0.304 175.599 175.800 0.171 0.000 1.090 30 F CA -0.791 57.324 58.000 0.192 0.000 1.200 30 F CB 0.878 39.966 39.000 0.146 0.000 1.493 30 F HN 0.694 nan 8.300 nan 0.000 0.518 31 T N 2.986 117.594 114.554 0.089 0.000 2.882 31 T HA 0.219 4.568 4.350 -0.000 0.000 0.287 31 T C 0.778 175.395 174.700 -0.139 0.000 0.992 31 T CA -0.907 61.190 62.100 -0.006 0.000 1.076 31 T CB 1.259 70.172 68.868 0.076 0.000 0.961 31 T HN 0.503 nan 8.240 nan 0.000 0.490 32 M N 2.553 122.066 119.600 -0.145 0.000 2.686 32 M HA 0.129 4.609 4.480 -0.000 0.000 0.216 32 M C 0.320 176.573 176.300 -0.077 0.000 1.221 32 M CA -0.186 55.025 55.300 -0.150 0.000 0.992 32 M CB -1.819 30.718 32.600 -0.105 0.000 1.739 32 M HN 0.715 nan 8.290 nan 0.000 0.461 33 Q N -0.106 119.674 119.800 -0.033 0.000 2.961 33 Q HA -0.171 4.169 4.340 -0.000 0.000 0.387 33 Q C 1.398 177.385 176.000 -0.022 0.000 1.356 33 Q CA 0.893 56.690 55.803 -0.011 0.000 0.898 33 Q CB -0.461 28.277 28.738 0.000 0.000 1.315 33 Q HN 0.468 nan 8.270 nan 0.000 0.580 34 S N 1.262 116.958 115.700 -0.008 0.000 2.393 34 S HA -0.230 4.240 4.470 -0.000 0.000 0.235 34 S C 0.592 175.187 174.600 -0.008 0.000 1.061 34 S CA 2.118 60.317 58.200 -0.001 0.000 1.129 34 S CB -0.305 62.898 63.200 0.005 0.000 1.011 34 S HN 0.806 nan 8.310 nan 0.000 0.436 35 D N 0.120 120.511 120.400 -0.016 0.000 2.781 35 D HA 0.399 5.038 4.640 -0.000 0.000 0.254 35 D C 0.281 176.557 176.300 -0.039 0.000 1.213 35 D CA -0.650 53.336 54.000 -0.023 0.000 0.994 35 D CB -1.077 39.709 40.800 -0.023 0.000 1.019 35 D HN 0.286 nan 8.370 nan 0.000 0.514 36 c N 0.031 118.604 118.600 -0.045 0.000 4.292 36 c HA -0.284 4.286 4.570 -0.000 0.000 0.295 36 c C 0.838 174.861 174.090 -0.110 0.000 1.728 36 c CA 0.621 56.911 56.329 -0.065 0.000 2.129 36 c CB -2.719 39.762 42.510 -0.047 0.000 1.879 36 c HN 0.697 nan 8.230 nan 0.000 0.706 37 N N 0.749 119.375 118.700 -0.123 0.000 2.442 37 N HA 0.447 5.187 4.740 -0.000 0.000 0.265 37 N C -0.573 174.796 175.510 -0.234 0.000 1.138 37 N CA -0.181 52.753 53.050 -0.193 0.000 0.956 37 N CB 0.445 38.834 38.487 -0.165 0.000 1.067 37 N HN 0.340 nan 8.380 nan 0.000 0.474 38 L N 4.850 125.870 121.223 -0.337 0.000 2.319 38 L HA 0.460 4.800 4.340 -0.000 0.000 0.280 38 L C -0.839 175.878 176.870 -0.254 0.000 1.099 38 L CA -0.135 54.511 54.840 -0.322 0.000 0.828 38 L CB 0.710 42.553 42.059 -0.361 0.000 1.150 38 L HN 0.269 nan 8.230 nan 0.000 0.442 39 V N 5.687 125.520 119.914 -0.135 0.000 2.925 39 V HA 0.557 4.677 4.120 -0.000 0.000 0.311 39 V C -1.010 175.188 176.094 0.172 0.000 1.104 39 V CA -0.876 61.375 62.300 -0.082 0.000 0.954 39 V CB 2.227 33.894 31.823 -0.261 0.000 1.022 39 V HN 0.651 nan 8.190 nan 0.000 0.427 40 L N 3.306 124.632 121.223 0.172 0.000 2.370 40 L HA 0.806 5.146 4.340 -0.000 0.000 0.266 40 L C -1.622 175.335 176.870 0.145 0.000 1.002 40 L CA -0.668 54.377 54.840 0.341 0.000 0.818 40 L CB 1.545 43.808 42.059 0.340 0.000 1.325 40 L HN 0.573 nan 8.230 nan 0.000 0.418 41 F N 1.756 121.774 119.950 0.114 0.000 2.613 41 F HA 0.430 4.957 4.527 -0.000 0.000 0.310 41 F C -0.790 175.057 175.800 0.078 0.000 1.085 41 F CA -0.659 57.387 58.000 0.078 0.000 0.945 41 F CB 2.174 41.229 39.000 0.092 0.000 1.298 41 F HN 0.505 nan 8.300 nan 0.000 0.455 42 D N 1.389 121.977 120.400 0.314 0.000 2.505 42 D HA 0.564 5.204 4.640 -0.000 0.000 0.250 42 D C -0.187 176.273 176.300 0.267 0.000 1.164 42 D CA 0.261 54.449 54.000 0.313 0.000 0.870 42 D CB 1.350 42.294 40.800 0.240 0.000 1.160 42 D HN 0.552 nan 8.370 nan 0.000 0.549 43 S N 2.981 118.814 115.700 0.223 0.000 3.851 43 S HA -0.212 4.258 4.470 -0.000 0.000 0.629 43 S C -0.842 173.828 174.600 0.117 0.000 2.251 43 S CA 0.599 58.879 58.200 0.133 0.000 3.800 43 S CB -1.077 62.201 63.200 0.130 0.000 0.245 43 S HN 0.707 nan 8.310 nan 0.000 0.939 44 D N 1.535 122.012 120.400 0.129 0.000 2.414 44 D HA 0.733 5.373 4.640 -0.000 0.000 0.232 44 D C -0.936 175.508 176.300 0.239 0.000 1.070 44 D CA 0.068 54.160 54.000 0.154 0.000 0.839 44 D CB 1.499 42.348 40.800 0.081 0.000 1.079 44 D HN 0.514 nan 8.370 nan 0.000 0.521 45 V N 2.132 122.255 119.914 0.349 0.000 2.776 45 V HA 0.041 4.161 4.120 -0.000 0.000 0.245 45 V C -0.791 175.376 176.094 0.121 0.000 1.802 45 V CA -0.838 61.577 62.300 0.192 0.000 0.847 45 V CB 1.938 33.834 31.823 0.121 0.000 1.304 45 V HN 0.484 nan 8.190 nan 0.000 0.487 46 R N 3.880 124.341 120.500 -0.066 0.000 2.429 46 R HA 0.444 4.784 4.340 -0.000 0.000 0.302 46 R C 0.632 176.836 176.300 -0.161 0.000 1.268 46 R CA -0.000 55.915 56.100 -0.309 0.000 1.090 46 R CB 0.922 31.053 30.300 -0.280 0.000 1.102 46 R HN 0.649 nan 8.270 nan 0.000 0.522 47 V N 4.229 124.079 119.914 -0.107 0.000 2.239 47 V HA -0.084 4.036 4.120 -0.000 0.000 0.242 47 V C 0.643 176.765 176.094 0.047 0.000 1.038 47 V CA 1.345 63.637 62.300 -0.012 0.000 1.002 47 V CB -0.246 31.586 31.823 0.015 0.000 0.641 47 V HN 0.715 nan 8.190 nan 0.000 0.449 48 W N -1.857 119.360 121.300 -0.139 0.000 3.040 48 W HA 0.687 5.347 4.660 -0.000 0.000 0.344 48 W C -1.111 175.345 176.519 -0.103 0.000 1.201 48 W CA -0.219 57.072 57.345 -0.090 0.000 1.119 48 W CB 1.646 31.074 29.460 -0.053 0.000 1.478 48 W HN 0.154 nan 8.180 nan 0.000 0.586 49 A N 1.190 122.938 122.820 -1.787 0.000 0.000 49 A HA 0.390 4.710 4.320 -0.000 0.000 0.000 49 A C 0.274 176.910 177.584 -1.581 0.000 0.000 49 A CA 0.043 51.318 52.037 -1.270 0.000 0.000 49 A CB 0.466 19.071 19.000 -0.659 0.000 0.000 49 A HN 1.183 nan 8.150 nan 0.000 0.000 50 S N 1.760 116.724 115.700 -1.227 0.000 2.348 50 S HA -0.126 4.344 4.470 -0.000 0.000 0.221 50 S C 0.668 174.917 174.600 -0.586 0.000 1.033 50 S CA 1.227 58.796 58.200 -1.052 0.000 1.010 50 S CB -0.735 61.774 63.200 -1.152 0.000 0.891 50 S HN 1.718 nan 8.310 nan 0.000 0.442 51 N N 1.924 120.355 118.700 -0.448 0.000 2.648 51 N HA -0.114 4.626 4.740 -0.000 0.000 0.265 51 N C -0.992 174.415 175.510 -0.171 0.000 1.100 51 N CA 0.929 53.818 53.050 -0.269 0.000 0.715 51 N CB -2.292 36.074 38.487 -0.202 0.000 0.881 51 N HN 0.769 nan 8.380 nan 0.000 0.548 52 T N -2.204 112.244 114.554 -0.177 0.000 3.401 52 T HA 0.660 5.010 4.350 -0.000 0.000 0.341 52 T C 0.405 175.054 174.700 -0.085 0.000 1.674 52 T CA -0.277 61.770 62.100 -0.089 0.000 1.600 52 T CB 1.292 70.094 68.868 -0.111 0.000 0.974 52 T HN 0.572 nan 8.240 nan 0.000 0.672 53 A N 0.553 123.332 122.820 -0.069 0.000 2.284 53 A HA 0.969 5.289 4.320 -0.000 0.000 0.317 53 A C 1.258 178.820 177.584 -0.037 0.000 1.120 53 A CA -0.333 51.666 52.037 -0.063 0.000 0.900 53 A CB 0.053 19.012 19.000 -0.070 0.000 1.319 53 A HN 1.722 nan 8.150 nan 0.000 0.494 54 G N -2.360 106.422 108.800 -0.030 0.000 2.149 54 G HA2 0.306 4.266 3.960 -0.000 0.000 0.235 54 G HA3 0.306 4.266 3.960 -0.000 0.000 0.235 54 G C 0.246 175.138 174.900 -0.013 0.000 1.018 54 G CA 0.749 45.837 45.100 -0.019 0.000 0.728 54 G HN 2.132 nan 8.290 nan 0.000 0.508 55 A N -1.480 121.332 122.820 -0.014 0.000 2.507 55 A HA 1.062 5.382 4.320 -0.000 0.000 0.284 55 A C -0.041 177.538 177.584 -0.007 0.000 1.281 55 A CA 0.311 52.343 52.037 -0.007 0.000 0.744 55 A CB 1.400 20.397 19.000 -0.004 0.000 1.332 55 A HN 1.366 nan 8.150 nan 0.000 0.454 56 T N -1.095 113.458 114.554 -0.002 0.000 3.041 56 T HA 0.590 4.940 4.350 -0.000 0.000 0.321 56 T C -0.004 174.699 174.700 0.005 0.000 1.184 56 T CA 0.212 62.311 62.100 -0.000 0.000 1.050 56 T CB 1.212 70.080 68.868 0.001 0.000 1.159 56 T HN 2.520 nan 8.240 nan 0.000 0.469 57 G N 0.938 109.743 108.800 0.008 0.000 2.470 57 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.286 57 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.286 57 G C 0.165 175.070 174.900 0.008 0.000 1.115 57 G CA -0.353 44.758 45.100 0.018 0.000 1.122 57 G HN 0.983 nan 8.290 nan 0.000 0.522 58 c N 0.874 119.472 118.600 -0.004 0.000 2.365 58 c HA 1.053 5.623 4.570 -0.000 0.000 0.374 58 c C 0.486 174.553 174.090 -0.038 0.000 1.318 58 c CA -0.299 56.018 56.329 -0.020 0.000 2.239 58 c CB 1.268 43.761 42.510 -0.029 0.000 2.144 58 c HN 1.048 nan 8.230 nan 0.000 0.581 59 R N 0.320 120.779 120.500 -0.069 0.000 2.647 59 R HA 0.450 4.790 4.340 -0.000 0.000 0.260 59 R C -0.545 175.700 176.300 -0.091 0.000 1.154 59 R CA 0.090 56.107 56.100 -0.139 0.000 1.029 59 R CB 0.325 30.480 30.300 -0.242 0.000 1.262 59 R HN 0.688 nan 8.270 nan 0.000 0.437 60 A N 2.625 125.384 122.820 -0.102 0.000 1.843 60 A HA 0.295 4.615 4.320 -0.000 0.000 0.213 60 A C 0.559 178.122 177.584 -0.036 0.000 1.239 60 A CA 1.061 53.064 52.037 -0.057 0.000 0.606 60 A CB -0.312 18.629 19.000 -0.097 0.000 0.903 60 A HN 0.997 nan 8.150 nan 0.000 0.455 61 V N -0.923 118.972 119.914 -0.032 0.000 3.745 61 V HA -0.148 3.972 4.120 -0.000 0.000 0.517 61 V C -0.758 175.332 176.094 -0.005 0.000 0.682 61 V CA 1.116 63.410 62.300 -0.011 0.000 2.056 61 V CB -0.562 31.242 31.823 -0.031 0.000 2.462 61 V HN 1.068 nan 8.190 nan 0.000 0.513 62 L N 7.322 128.535 121.223 -0.017 0.000 2.441 62 L HA 0.575 4.915 4.340 -0.000 0.000 0.270 62 L C -0.031 176.789 176.870 -0.084 0.000 0.973 62 L CA 0.173 54.980 54.840 -0.055 0.000 0.842 62 L CB 1.831 43.864 42.059 -0.044 0.000 1.239 62 L HN 0.747 nan 8.230 nan 0.000 0.406 63 Q N 1.100 120.813 119.800 -0.145 0.000 2.318 63 Q HA 0.264 4.604 4.340 -0.000 0.000 0.222 63 Q C 0.511 176.386 176.000 -0.208 0.000 1.003 63 Q CA 0.190 55.895 55.803 -0.163 0.000 0.936 63 Q CB 1.321 29.950 28.738 -0.181 0.000 1.204 63 Q HN 0.777 nan 8.270 nan 0.000 0.524 64 S N 1.286 116.910 115.700 -0.126 0.000 3.227 64 S HA 0.025 4.495 4.470 -0.000 0.000 0.249 64 S C -0.337 174.199 174.600 -0.106 0.000 1.322 64 S CA 0.409 58.565 58.200 -0.074 0.000 1.253 64 S CB -0.457 62.753 63.200 0.017 0.000 1.076 64 S HN 0.712 nan 8.310 nan 0.000 0.471 65 D N -1.483 118.703 120.400 -0.356 0.000 4.428 65 D HA -0.051 4.589 4.640 -0.000 0.000 0.114 65 D C 0.473 176.380 176.300 -0.654 0.000 0.522 65 D CA -0.011 53.785 54.000 -0.340 0.000 0.610 65 D CB -1.618 39.121 40.800 -0.102 0.000 1.645 65 D HN 0.680 nan 8.370 nan 0.000 0.249 66 G N 1.168 109.215 108.800 -1.254 0.000 2.385 66 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.284 66 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.284 66 G C 0.014 174.625 174.900 -0.482 0.000 0.899 66 G CA 0.820 45.377 45.100 -0.904 0.000 1.204 66 G HN 0.479 nan 8.290 nan 0.000 0.486 67 L N -0.380 120.624 121.223 -0.364 0.000 2.357 67 L HA 0.687 5.027 4.340 -0.000 0.000 0.273 67 L C 0.348 177.049 176.870 -0.281 0.000 1.080 67 L CA -0.979 53.673 54.840 -0.314 0.000 0.803 67 L CB 1.716 43.626 42.059 -0.247 0.000 1.174 67 L HN 0.324 nan 8.230 nan 0.000 0.443 68 L N 4.960 125.984 121.223 -0.332 0.000 2.298 68 L HA 0.672 5.012 4.340 -0.000 0.000 0.284 68 L C -0.508 176.347 176.870 -0.025 0.000 1.013 68 L CA -0.405 54.334 54.840 -0.168 0.000 0.824 68 L CB 1.530 43.480 42.059 -0.183 0.000 1.221 68 L HN 0.387 nan 8.230 nan 0.000 0.418 69 V N 4.269 124.203 119.914 0.033 0.000 2.834 69 V HA 0.606 4.726 4.120 -0.000 0.000 0.313 69 V C -0.261 175.952 176.094 0.199 0.000 1.060 69 V CA -0.633 61.738 62.300 0.119 0.000 0.989 69 V CB 1.859 33.700 31.823 0.029 0.000 1.041 69 V HN 0.697 nan 8.190 nan 0.000 0.459 70 I N 4.875 125.608 120.570 0.271 0.000 2.347 70 I HA 0.346 4.516 4.170 -0.000 0.000 0.283 70 I C -0.169 175.997 176.117 0.082 0.000 1.058 70 I CA -0.197 61.188 61.300 0.141 0.000 1.202 70 I CB 1.125 39.235 38.000 0.185 0.000 1.386 70 I HN 0.578 nan 8.210 nan 0.000 0.475 71 L N 4.867 126.108 121.223 0.029 0.000 2.421 71 L HA 0.376 4.716 4.340 -0.000 0.000 0.263 71 L C 0.871 177.743 176.870 0.003 0.000 1.122 71 L CA -0.059 54.789 54.840 0.014 0.000 0.804 71 L CB 1.719 43.773 42.059 -0.009 0.000 1.150 71 L HN 0.451 nan 8.230 nan 0.000 0.457 72 T N 0.222 114.781 114.554 0.008 0.000 2.849 72 T HA 0.253 4.603 4.350 -0.000 0.000 0.276 72 T C 1.172 175.875 174.700 0.004 0.000 0.971 72 T CA 0.231 62.335 62.100 0.006 0.000 0.949 72 T CB 1.597 70.472 68.868 0.012 0.000 1.093 72 T HN 0.727 nan 8.240 nan 0.000 0.545 73 A N 0.548 123.373 122.820 0.008 0.000 1.954 73 A HA -0.184 4.136 4.320 -0.000 0.000 0.222 73 A C 1.357 178.949 177.584 0.013 0.000 1.199 73 A CA 2.048 54.092 52.037 0.011 0.000 0.657 73 A CB -0.381 18.624 19.000 0.009 0.000 0.823 73 A HN 0.824 nan 8.150 nan 0.000 0.463 74 Q N -3.297 116.509 119.800 0.010 0.000 1.924 74 Q HA 0.104 4.444 4.340 -0.000 0.000 0.207 74 Q C -0.618 175.386 176.000 0.007 0.000 0.831 74 Q CA -0.020 55.788 55.803 0.009 0.000 0.940 74 Q CB 0.483 29.226 28.738 0.007 0.000 1.263 74 Q HN 0.588 nan 8.270 nan 0.000 0.397 75 N N 0.367 119.071 118.700 0.006 0.000 2.741 75 N HA -0.132 4.608 4.740 -0.000 0.000 0.250 75 N C -0.705 174.807 175.510 0.003 0.000 1.115 75 N CA 1.686 54.738 53.050 0.003 0.000 0.724 75 N CB -1.204 37.284 38.487 0.003 0.000 1.090 75 N HN 0.346 nan 8.380 nan 0.000 0.558 76 T N 0.077 114.635 114.554 0.006 0.000 2.867 76 T HA 0.606 4.956 4.350 -0.000 0.000 0.282 76 T C 0.527 175.234 174.700 0.013 0.000 1.000 76 T CA -0.592 61.512 62.100 0.007 0.000 1.042 76 T CB 0.695 69.568 68.868 0.008 0.000 0.973 76 T HN 0.148 nan 8.240 nan 0.000 0.465 77 I N 5.636 126.213 120.570 0.011 0.000 2.329 77 I HA 0.243 4.412 4.170 -0.000 0.000 0.295 77 I C 1.713 177.858 176.117 0.047 0.000 1.109 77 I CA -0.203 61.111 61.300 0.023 0.000 1.297 77 I CB 0.648 38.647 38.000 -0.002 0.000 1.433 77 I HN 0.700 nan 8.210 nan 0.000 0.509 78 R N 5.155 125.703 120.500 0.080 0.000 2.193 78 R HA -0.088 4.252 4.340 -0.000 0.000 0.229 78 R C -0.567 175.872 176.300 0.231 0.000 1.110 78 R CA 1.024 57.196 56.100 0.119 0.000 0.988 78 R CB 0.292 30.662 30.300 0.117 0.000 0.871 78 R HN 0.706 nan 8.270 nan 0.000 0.458 79 W N -0.839 120.451 121.300 -0.017 0.000 4.173 79 W HA 0.130 4.790 4.660 -0.000 0.000 0.256 79 W C -1.520 174.990 176.519 -0.016 0.000 1.290 79 W CA -0.625 56.717 57.345 -0.005 0.000 1.265 79 W CB 0.051 29.515 29.460 0.007 0.000 1.184 79 W HN -0.090 nan 8.180 nan 0.000 0.560 80 S N 2.527 117.797 115.700 -0.715 0.000 2.810 80 S HA 0.764 5.234 4.470 -0.000 0.000 0.315 80 S C 0.529 174.143 174.600 -1.644 0.000 1.138 80 S CA 0.050 57.805 58.200 -0.741 0.000 0.889 80 S CB 1.379 64.322 63.200 -0.429 0.000 1.236 80 S HN 0.979 nan 8.310 nan 0.000 0.548 81 S N 0.306 115.361 115.700 -1.075 0.000 2.288 81 S HA 0.578 5.048 4.470 -0.000 0.000 0.198 81 S C 1.412 175.710 174.600 -0.503 0.000 1.021 81 S CA 0.721 58.364 58.200 -0.928 0.000 0.973 81 S CB -1.267 61.161 63.200 -1.287 0.000 0.946 81 S HN 1.837 nan 8.310 nan 0.000 0.470 82 G N 0.003 108.550 108.800 -0.423 0.000 4.204 82 G HA2 0.140 4.100 3.960 -0.000 0.000 0.198 82 G HA3 0.140 4.100 3.960 -0.000 0.000 0.198 82 G C 0.189 175.009 174.900 -0.133 0.000 0.964 82 G CA 0.167 45.147 45.100 -0.200 0.000 0.914 82 G HN 0.607 nan 8.290 nan 0.000 0.317 83 T N 1.024 115.530 114.554 -0.080 0.000 2.754 83 T HA 0.572 4.922 4.350 -0.000 0.000 0.286 83 T C -0.304 174.333 174.700 -0.105 0.000 0.997 83 T CA 0.297 62.375 62.100 -0.036 0.000 0.982 83 T CB 1.540 70.447 68.868 0.065 0.000 1.027 83 T HN 0.371 nan 8.240 nan 0.000 0.529 84 K N -0.385 119.972 120.400 -0.071 0.000 2.550 84 K HA 0.570 4.890 4.320 -0.000 0.000 0.252 84 K C -0.688 175.905 176.600 -0.011 0.000 0.943 84 K CA -0.607 55.632 56.287 -0.079 0.000 0.806 84 K CB 1.657 34.114 32.500 -0.071 0.000 1.289 84 K HN 0.814 nan 8.250 nan 0.000 0.435 85 G N 0.794 109.608 108.800 0.024 0.000 2.788 85 G HA2 0.369 4.329 3.960 -0.000 0.000 0.293 85 G HA3 0.369 4.329 3.960 -0.000 0.000 0.293 85 G C -0.331 174.640 174.900 0.118 0.000 1.305 85 G CA -0.571 44.602 45.100 0.120 0.000 1.005 85 G HN 0.609 nan 8.290 nan 0.000 0.496 86 S N -1.718 114.062 115.700 0.134 0.000 4.074 86 S HA -0.163 4.307 4.470 -0.000 0.000 0.298 86 S C 1.561 176.267 174.600 0.176 0.000 1.702 86 S CA 0.765 59.041 58.200 0.126 0.000 1.418 86 S CB -0.143 63.138 63.200 0.135 0.000 0.521 86 S HN 0.432 nan 8.310 nan 0.000 0.319 87 I N 0.569 121.228 120.570 0.149 0.000 3.025 87 I HA 0.282 4.452 4.170 -0.000 0.000 0.236 87 I C 1.909 178.169 176.117 0.239 0.000 1.063 87 I CA 1.613 63.017 61.300 0.173 0.000 1.476 87 I CB -1.554 36.507 38.000 0.102 0.000 1.331 87 I HN 0.840 nan 8.210 nan 0.000 0.457 88 G N 1.894 110.801 108.800 0.180 0.000 2.551 88 G HA2 -0.274 3.686 3.960 -0.000 0.000 1.026 88 G HA3 -0.274 3.686 3.960 -0.000 0.000 1.026 88 G C 0.252 175.274 174.900 0.203 0.000 1.166 88 G CA 0.418 45.620 45.100 0.170 0.000 1.220 88 G HN 0.584 nan 8.290 nan 0.000 0.884 89 N N -1.738 117.032 118.700 0.116 0.000 2.476 89 N HA 0.554 5.294 4.740 -0.000 0.000 0.287 89 N C -1.161 174.321 175.510 -0.046 0.000 1.262 89 N CA -0.039 53.028 53.050 0.028 0.000 0.980 89 N CB 1.348 39.778 38.487 -0.096 0.000 1.163 89 N HN 0.531 nan 8.380 nan 0.000 0.592 90 Y N -1.622 118.460 120.300 -0.362 0.000 2.620 90 Y HA 0.269 4.819 4.550 -0.000 0.000 0.331 90 Y C -1.251 174.418 175.900 -0.386 0.000 1.173 90 Y CA -0.918 56.995 58.100 -0.312 0.000 1.076 90 Y CB 1.620 39.996 38.460 -0.140 0.000 1.336 90 Y HN 0.303 nan 8.280 nan 0.000 0.459 91 V N 2.064 121.906 119.914 -0.120 0.000 2.841 91 V HA 0.618 4.738 4.120 -0.000 0.000 0.310 91 V C -1.154 174.902 176.094 -0.064 0.000 1.090 91 V CA -1.088 61.048 62.300 -0.273 0.000 0.930 91 V CB 2.007 33.588 31.823 -0.404 0.000 1.014 91 V HN 0.716 nan 8.190 nan 0.000 0.425 92 L N 4.696 125.880 121.223 -0.065 0.000 2.282 92 L HA 0.910 5.250 4.340 -0.000 0.000 0.288 92 L C -0.514 176.350 176.870 -0.010 0.000 1.033 92 L CA -0.575 54.279 54.840 0.025 0.000 0.807 92 L CB 1.564 43.653 42.059 0.050 0.000 1.209 92 L HN 0.801 nan 8.230 nan 0.000 0.423 93 V N 5.658 125.595 119.914 0.039 0.000 2.715 93 V HA 0.579 4.699 4.120 -0.000 0.000 0.310 93 V C -1.239 174.851 176.094 -0.008 0.000 1.054 93 V CA -0.783 61.521 62.300 0.007 0.000 0.928 93 V CB 1.984 33.797 31.823 -0.017 0.000 1.007 93 V HN 0.787 nan 8.190 nan 0.000 0.437 94 L N 5.049 126.271 121.223 -0.001 0.000 2.287 94 L HA 0.646 4.986 4.340 -0.000 0.000 0.287 94 L C -0.124 176.794 176.870 0.081 0.000 1.022 94 L CA 0.293 55.124 54.840 -0.015 0.000 0.814 94 L CB 1.270 43.358 42.059 0.048 0.000 1.217 94 L HN 0.915 nan 8.230 nan 0.000 0.420 95 Q N 5.327 125.185 119.800 0.096 0.000 2.204 95 Q HA 0.442 4.782 4.340 -0.000 0.000 0.254 95 Q C -1.857 174.292 176.000 0.247 0.000 0.981 95 Q CA -1.518 54.367 55.803 0.137 0.000 0.897 95 Q CB 1.301 30.104 28.738 0.108 0.000 1.273 95 Q HN 0.467 nan 8.270 nan 0.000 0.464 96 P HA -0.234 nan 4.420 nan 0.000 0.216 96 P C 0.371 177.854 177.300 0.305 0.000 1.150 96 P CA 1.579 64.807 63.100 0.213 0.000 0.843 96 P CB 0.155 31.922 31.700 0.112 0.000 0.787 97 D N -1.015 119.498 120.400 0.188 0.000 2.384 97 D HA -0.170 4.470 4.640 -0.000 0.000 0.222 97 D C 0.711 177.064 176.300 0.088 0.000 0.976 97 D CA 0.655 54.731 54.000 0.128 0.000 0.915 97 D CB -0.677 40.171 40.800 0.080 0.000 0.896 97 D HN 0.045 nan 8.370 nan 0.000 0.523 98 R N -2.294 118.271 120.500 0.109 0.000 3.739 98 R HA -0.113 4.227 4.340 -0.000 0.000 0.338 98 R C -1.083 175.065 176.300 -0.253 0.000 1.151 98 R CA 0.996 56.943 56.100 -0.255 0.000 0.873 98 R CB -2.222 27.934 30.300 -0.240 0.000 1.455 98 R HN 0.240 nan 8.270 nan 0.000 0.502 99 T N 0.143 114.604 114.554 -0.155 0.000 2.879 99 T HA 0.445 4.795 4.350 -0.000 0.000 0.290 99 T C -0.330 174.239 174.700 -0.218 0.000 0.993 99 T CA -0.472 61.509 62.100 -0.199 0.000 0.975 99 T CB 2.111 70.901 68.868 -0.130 0.000 0.981 99 T HN 0.038 nan 8.240 nan 0.000 0.439 100 V N 3.734 123.416 119.914 -0.386 0.000 2.530 100 V HA 0.581 4.701 4.120 -0.000 0.000 0.282 100 V C 0.466 176.462 176.094 -0.163 0.000 1.048 100 V CA -0.023 62.046 62.300 -0.385 0.000 0.997 100 V CB 1.204 32.522 31.823 -0.843 0.000 0.987 100 V HN 0.984 nan 8.190 nan 0.000 0.477 101 T N 5.521 120.085 114.554 0.017 0.000 3.041 101 T HA 0.582 4.932 4.350 -0.000 0.000 0.321 101 T C -0.856 173.984 174.700 0.234 0.000 1.184 101 T CA -0.293 61.862 62.100 0.092 0.000 1.050 101 T CB 1.452 70.358 68.868 0.063 0.000 1.159 101 T HN 0.384 nan 8.240 nan 0.000 0.469 102 I N 3.044 123.728 120.570 0.189 0.000 2.441 102 I HA 0.606 4.776 4.170 -0.000 0.000 0.295 102 I C -1.216 175.035 176.117 0.223 0.000 0.994 102 I CA -0.567 60.885 61.300 0.253 0.000 1.144 102 I CB 1.343 39.451 38.000 0.180 0.000 1.314 102 I HN 0.578 nan 8.210 nan 0.000 0.445 103 Y N 3.010 123.381 120.300 0.119 0.000 2.581 103 Y HA 0.836 5.386 4.550 -0.000 0.000 0.345 103 Y C 0.306 176.191 175.900 -0.024 0.000 1.036 103 Y CA -0.913 57.229 58.100 0.070 0.000 1.042 103 Y CB 2.628 41.134 38.460 0.077 0.000 1.289 103 Y HN 0.611 nan 8.280 nan 0.000 0.471 104 G N 2.246 110.994 108.800 -0.088 0.000 2.301 104 G HA2 0.302 4.262 3.960 -0.000 0.000 0.290 104 G HA3 0.302 4.262 3.960 -0.000 0.000 0.290 104 G C -3.573 170.862 174.900 -0.775 0.000 1.669 104 G CA -0.995 43.715 45.100 -0.651 0.000 0.945 104 G HN 0.280 nan 8.290 nan 0.000 0.710 105 P HA 0.590 nan 4.420 nan 0.000 0.314 105 P C 0.813 178.117 177.300 0.007 0.000 1.306 105 P CA 0.297 63.199 63.100 -0.330 0.000 0.782 105 P CB 1.125 32.789 31.700 -0.060 0.000 1.337 106 G N -0.732 108.171 108.800 0.171 0.000 2.509 106 G HA2 0.390 4.350 3.960 -0.000 0.000 0.269 106 G HA3 0.390 4.350 3.960 -0.000 0.000 0.269 106 G C -0.416 174.512 174.900 0.047 0.000 1.416 106 G CA 0.020 45.206 45.100 0.142 0.000 1.052 106 G HN 0.508 nan 8.290 nan 0.000 0.542 107 L N -3.254 117.969 121.223 -0.000 0.000 3.756 107 L HA 0.361 4.701 4.340 -0.000 0.000 0.396 107 L C -0.853 176.090 176.870 0.121 0.000 0.950 107 L CA 0.110 54.987 54.840 0.061 0.000 1.666 107 L CB -0.311 41.798 42.059 0.084 0.000 2.391 107 L HN 0.695 nan 8.230 nan 0.000 0.600 108 W N 2.299 123.504 121.300 -0.159 0.000 3.217 108 W HA 0.557 5.217 4.660 -0.000 0.000 0.323 108 W C -1.735 174.676 176.519 -0.179 0.000 1.216 108 W CA -0.357 56.913 57.345 -0.125 0.000 1.194 108 W CB 1.097 30.505 29.460 -0.086 0.000 1.397 108 W HN 0.235 nan 8.180 nan 0.000 0.537 109 D N 2.051 121.757 120.400 -1.156 0.000 2.552 109 D HA 0.349 4.989 4.640 -0.000 0.000 0.239 109 D C -0.049 175.257 176.300 -1.656 0.000 1.139 109 D CA -0.528 52.842 54.000 -1.051 0.000 0.914 109 D CB 1.730 42.213 40.800 -0.528 0.000 1.461 109 D HN 0.326 nan 8.370 nan 0.000 0.462 110 S N -0.157 114.822 115.700 -1.201 0.000 2.348 110 S HA 0.327 4.797 4.470 -0.000 0.000 0.219 110 S C 1.677 175.855 174.600 -0.704 0.000 1.033 110 S CA 0.787 58.309 58.200 -1.130 0.000 0.974 110 S CB -0.343 62.222 63.200 -1.058 0.000 0.868 110 S HN 1.208 nan 8.310 nan 0.000 0.459 111 G N 1.476 109.974 108.800 -0.502 0.000 2.148 111 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.157 111 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.157 111 G C 0.236 175.006 174.900 -0.217 0.000 1.012 111 G CA 0.018 44.931 45.100 -0.313 0.000 0.677 111 G HN 0.747 nan 8.290 nan 0.000 0.506 112 T N -0.830 113.569 114.554 -0.259 0.000 3.540 112 T HA 0.687 5.037 4.350 -0.000 0.000 0.269 112 T C 0.622 175.225 174.700 -0.163 0.000 1.481 112 T CA 0.312 62.310 62.100 -0.170 0.000 1.224 112 T CB 1.045 69.803 68.868 -0.183 0.000 1.192 112 T HN 0.242 nan 8.240 nan 0.000 0.756 113 S N 1.895 117.515 115.700 -0.133 0.000 2.707 113 S HA 0.680 5.150 4.470 -0.000 0.000 0.276 113 S C 0.046 174.595 174.600 -0.086 0.000 1.179 113 S CA -0.872 57.254 58.200 -0.123 0.000 0.992 113 S CB 0.731 63.869 63.200 -0.104 0.000 1.030 113 S HN 0.715 nan 8.310 nan 0.000 0.554 114 N N 1.041 119.699 118.700 -0.069 0.000 3.547 114 N HA 0.081 4.821 4.740 -0.000 0.000 0.203 114 N C -1.635 173.891 175.510 0.028 0.000 1.410 114 N CA -0.379 52.658 53.050 -0.022 0.000 0.811 114 N CB 0.422 38.897 38.487 -0.020 0.000 1.665 114 N HN 0.395 nan 8.380 nan 0.000 0.686 115 K N 1.391 121.802 120.400 0.018 0.000 2.524 115 K HA 0.560 4.880 4.320 -0.000 0.000 0.279 115 K C 0.760 177.391 176.600 0.052 0.000 0.993 115 K CA 0.210 56.516 56.287 0.032 0.000 1.030 115 K CB 0.112 32.623 32.500 0.017 0.000 0.891 115 K HN 0.581 nan 8.250 nan 0.000 0.488 116 G N 0.689 109.524 108.800 0.058 0.000 2.302 116 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.264 116 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.264 116 G C -0.111 174.824 174.900 0.059 0.000 1.335 116 G CA -0.274 44.860 45.100 0.057 0.000 0.982 116 G HN 0.594 nan 8.290 nan 0.000 0.473 117 S N -0.436 115.290 115.700 0.044 0.000 2.723 117 S HA 0.066 4.536 4.470 -0.000 0.000 0.255 117 S C 1.190 175.796 174.600 0.011 0.000 0.981 117 S CA 0.647 58.858 58.200 0.018 0.000 0.986 117 S CB -0.920 62.273 63.200 -0.012 0.000 0.770 117 S HN 1.838 nan 8.310 nan 0.000 0.546 118 V N 2.084 122.035 119.914 0.061 0.000 3.308 118 V HA -0.182 3.938 4.120 -0.000 0.000 0.276 118 V C 0.868 176.986 176.094 0.040 0.000 1.134 118 V CA 0.810 63.162 62.300 0.088 0.000 1.233 118 V CB -1.819 30.050 31.823 0.076 0.000 0.732 118 V HN 0.540 nan 8.190 nan 0.000 0.384 119 V N 3.799 123.714 119.914 0.002 0.000 3.547 119 V HA 0.983 5.103 4.120 -0.000 0.000 0.289 119 V C 0.279 176.388 176.094 0.024 0.000 1.226 119 V CA -0.600 61.691 62.300 -0.014 0.000 0.966 119 V CB 1.797 33.564 31.823 -0.094 0.000 1.255 119 V HN 0.571 nan 8.190 nan 0.000 0.466 120 V N -2.428 117.497 119.914 0.019 0.000 2.681 120 V HA 0.522 4.642 4.120 -0.000 0.000 0.290 120 V C 0.089 176.198 176.094 0.026 0.000 1.891 120 V CA 0.406 62.728 62.300 0.038 0.000 0.851 120 V CB 0.961 32.823 31.823 0.067 0.000 1.324 120 V HN 1.554 nan 8.190 nan 0.000 0.355 121 A N 1.326 124.165 122.820 0.032 0.000 1.519 121 A HA 0.531 4.851 4.320 -0.000 0.000 0.210 121 A C 0.485 178.088 177.584 0.032 0.000 1.889 121 A CA 0.836 52.888 52.037 0.026 0.000 1.478 121 A CB 0.371 19.382 19.000 0.018 0.000 1.432 121 A HN 0.790 nan 8.150 nan 0.000 0.340 122 N N -1.168 117.555 118.700 0.038 0.000 2.957 122 N HA 0.216 4.956 4.740 -0.000 0.000 0.211 122 N C -0.805 174.739 175.510 0.055 0.000 1.656 122 N CA -0.537 52.538 53.050 0.043 0.000 1.106 122 N CB 0.323 38.830 38.487 0.033 0.000 2.618 122 N HN 0.341 nan 8.380 nan 0.000 0.353 123 N N -0.742 117.991 118.700 0.056 0.000 2.815 123 N HA 0.373 5.112 4.740 -0.000 0.000 0.315 123 N C -0.475 175.077 175.510 0.070 0.000 1.320 123 N CA -0.119 52.969 53.050 0.063 0.000 0.846 123 N CB 1.721 40.236 38.487 0.048 0.000 1.344 123 N HN 0.569 nan 8.380 nan 0.000 0.593 124 G N 0.968 109.810 108.800 0.071 0.000 2.372 124 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.290 124 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.290 124 G C 0.003 174.954 174.900 0.085 0.000 0.965 124 G CA 0.971 46.114 45.100 0.072 0.000 1.263 124 G HN 0.882 nan 8.290 nan 0.000 0.498 125 N N -1.311 117.451 118.700 0.103 0.000 2.177 125 N HA 0.346 5.086 4.740 -0.000 0.000 0.218 125 N C 0.479 176.079 175.510 0.150 0.000 1.182 125 N CA 0.148 53.275 53.050 0.129 0.000 0.882 125 N CB 0.886 39.454 38.487 0.135 0.000 1.052 125 N HN 0.728 nan 8.380 nan 0.000 0.519 126 S N 0.082 115.866 115.700 0.140 0.000 2.536 126 S HA 0.449 4.919 4.470 -0.000 0.000 0.271 126 S C -1.232 173.432 174.600 0.106 0.000 1.134 126 S CA -0.878 57.411 58.200 0.148 0.000 0.897 126 S CB 1.806 65.050 63.200 0.073 0.000 1.094 126 S HN 0.184 nan 8.310 nan 0.000 0.473 127 I N 3.037 123.677 120.570 0.115 0.000 2.362 127 I HA 0.368 4.538 4.170 -0.000 0.000 0.289 127 I C -1.175 174.902 176.117 -0.067 0.000 0.994 127 I CA -1.501 59.798 61.300 -0.003 0.000 1.158 127 I CB 1.313 39.281 38.000 -0.052 0.000 1.315 127 I HN 0.722 nan 8.210 nan 0.000 0.451 128 L N 10.078 131.168 121.223 -0.222 0.000 2.395 128 L HA 0.111 4.451 4.340 -0.000 0.000 0.268 128 L C 0.728 177.348 176.870 -0.416 0.000 1.223 128 L CA -0.075 54.480 54.840 -0.474 0.000 1.093 128 L CB -0.865 40.868 42.059 -0.543 0.000 1.349 128 L HN 0.754 nan 8.230 nan 0.000 0.427 129 Y N 1.078 121.399 120.300 0.035 0.000 2.729 129 Y HA -0.506 4.044 4.550 -0.000 0.000 0.496 129 Y C 0.551 176.463 175.900 0.021 0.000 0.909 129 Y CA 0.971 59.102 58.100 0.052 0.000 3.293 129 Y CB -1.552 36.999 38.460 0.152 0.000 0.796 129 Y HN 0.613 nan 8.280 nan 0.000 0.564 130 S N 0.561 116.526 115.700 0.442 0.000 3.635 130 S HA 0.426 4.896 4.470 -0.000 0.000 0.444 130 S C -0.346 174.532 174.600 0.464 0.000 0.498 130 S CA 0.417 58.820 58.200 0.339 0.000 1.219 130 S CB -1.128 62.202 63.200 0.217 0.000 0.695 130 S HN 1.716 nan 8.310 nan 0.000 1.011 137 H N 1.041 120.072 119.070 -0.065 0.000 2.589 137 H HA 0.622 5.178 4.556 -0.000 0.000 0.351 137 H C -2.718 172.576 175.328 -0.056 0.000 1.074 137 H CA -1.310 54.692 56.048 -0.076 0.000 1.203 137 H CB 2.770 32.513 29.762 -0.033 0.000 1.558 137 H HN 0.410 nan 8.280 nan 0.000 0.522 138 P HA 0.229 nan 4.420 nan 0.000 0.301 138 P C 0.006 177.266 177.300 -0.067 0.000 1.385 138 P CA -0.447 62.680 63.100 0.045 0.000 0.902 138 P CB 1.604 33.304 31.700 -0.001 0.000 0.965 139 Q N 1.302 121.084 119.800 -0.031 0.000 2.201 139 Q HA 0.256 4.596 4.340 -0.000 0.000 0.217 139 Q C -0.619 175.340 176.000 -0.069 0.000 0.860 139 Q CA 0.167 55.899 55.803 -0.119 0.000 0.984 139 Q CB 0.479 29.131 28.738 -0.143 0.000 1.095 139 Q HN 0.407 nan 8.270 nan 0.000 0.477 140 T N -0.172 114.340 114.554 -0.070 0.000 3.247 140 T HA 0.298 4.648 4.350 -0.000 0.000 0.395 140 T C -2.321 172.269 174.700 -0.184 0.000 1.772 140 T CA -0.746 61.262 62.100 -0.154 0.000 1.117 140 T CB 0.687 69.439 68.868 -0.193 0.000 1.626 140 T HN 0.273 nan 8.240 nan 0.000 0.481 141 L N 3.374 124.439 121.223 -0.264 0.000 2.408 141 L HA 0.699 5.039 4.340 -0.000 0.000 0.268 141 L C -0.265 176.466 176.870 -0.232 0.000 0.986 141 L CA -0.810 53.919 54.840 -0.186 0.000 0.820 141 L CB 1.947 43.952 42.059 -0.090 0.000 1.303 141 L HN 0.726 nan 8.230 nan 0.000 0.411 142 H N 3.533 122.586 119.070 -0.028 0.000 2.406 142 H HA 0.536 5.091 4.556 -0.000 0.000 0.304 142 H C 0.545 175.861 175.328 -0.019 0.000 1.042 142 H CA 1.025 57.060 56.048 -0.022 0.000 1.360 142 H CB 1.119 30.871 29.762 -0.017 0.000 1.448 142 H HN 0.871 nan 8.280 nan 0.000 0.553 143 A N -0.013 122.870 122.820 0.105 0.000 2.300 143 A HA 0.173 4.493 4.320 -0.000 0.000 0.649 143 A C 0.908 178.521 177.584 0.048 0.000 0.140 143 A CA 1.051 53.119 52.037 0.052 0.000 0.128 143 A CB -1.694 17.331 19.000 0.043 0.000 3.750 143 A HN 0.898 nan 8.150 nan 0.000 0.528 144 T N -1.221 113.358 114.554 0.041 0.000 5.658 144 T HA -0.212 4.138 4.350 -0.000 0.000 0.271 144 T C -0.065 174.663 174.700 0.047 0.000 2.170 144 T CA 2.561 64.685 62.100 0.040 0.000 3.657 144 T CB -2.168 66.716 68.868 0.026 0.000 0.929 144 T HN 2.290 nan 8.240 nan 0.000 1.134 145 Q N -1.013 118.819 119.800 0.054 0.000 2.289 145 Q HA 0.690 5.030 4.340 -0.000 0.000 0.270 145 Q C -0.350 175.673 176.000 0.039 0.000 1.038 145 Q CA -0.262 55.579 55.803 0.063 0.000 0.812 145 Q CB 2.062 30.871 28.738 0.117 0.000 1.300 145 Q HN 0.186 nan 8.270 nan 0.000 0.427 146 S N 1.973 117.695 115.700 0.037 0.000 2.648 146 S HA 0.155 4.625 4.470 -0.000 0.000 0.270 146 S C -0.910 173.719 174.600 0.048 0.000 1.034 146 S CA -0.182 58.040 58.200 0.037 0.000 1.376 146 S CB 0.515 63.749 63.200 0.056 0.000 1.227 146 S HN 0.593 nan 8.310 nan 0.000 0.676 147 L N 1.933 123.193 121.223 0.061 0.000 3.040 147 L HA -0.135 4.205 4.340 -0.000 0.000 0.594 147 L C -0.466 176.473 176.870 0.114 0.000 1.002 147 L CA 1.281 56.177 54.840 0.092 0.000 1.305 147 L CB -1.315 40.810 42.059 0.110 0.000 1.539 147 L HN 0.747 nan 8.230 nan 0.000 0.746 148 Q N 2.377 122.250 119.800 0.122 0.000 2.364 148 Q HA 0.582 4.922 4.340 -0.000 0.000 0.257 148 Q C -0.797 175.282 176.000 0.133 0.000 0.956 148 Q CA -0.648 55.235 55.803 0.133 0.000 0.924 148 Q CB 1.553 30.354 28.738 0.105 0.000 1.413 148 Q HN 0.498 nan 8.270 nan 0.000 0.418 149 L N 1.993 123.312 121.223 0.160 0.000 2.639 149 L HA 0.475 4.815 4.340 -0.000 0.000 0.183 149 L C 0.901 177.814 176.870 0.072 0.000 1.308 149 L CA 0.742 55.669 54.840 0.145 0.000 0.875 149 L CB 0.407 42.592 42.059 0.210 0.000 1.189 149 L HN 0.770 nan 8.230 nan 0.000 0.523 150 S N -1.542 114.164 115.700 0.011 0.000 4.238 150 S HA 0.227 4.697 4.470 -0.000 0.000 0.167 150 S C -1.888 172.654 174.600 -0.098 0.000 0.921 150 S CA 0.161 58.318 58.200 -0.072 0.000 1.128 150 S CB -0.273 62.877 63.200 -0.085 0.000 1.636 150 S HN 0.242 nan 8.310 nan 0.000 0.753 151 P HA 0.146 nan 4.420 nan 0.000 0.249 151 P C -0.960 176.300 177.300 -0.067 0.000 1.241 151 P CA 0.472 63.463 63.100 -0.182 0.000 0.781 151 P CB -0.279 31.237 31.700 -0.306 0.000 1.088 152 Y N 0.604 120.969 120.300 0.108 0.000 2.562 152 Y HA 0.628 5.178 4.550 -0.000 0.000 0.345 152 Y C 0.575 176.552 175.900 0.128 0.000 1.045 152 Y CA -1.387 56.791 58.100 0.130 0.000 1.028 152 Y CB 2.192 40.714 38.460 0.102 0.000 1.297 152 Y HN -0.174 nan 8.280 nan 0.000 0.463 153 R N 1.052 121.745 120.500 0.322 0.000 2.858 153 R HA 0.636 4.976 4.340 -0.000 0.000 0.252 153 R C -2.660 173.707 176.300 0.113 0.000 1.063 153 R CA -0.955 55.270 56.100 0.210 0.000 0.955 153 R CB 0.692 31.107 30.300 0.190 0.000 1.259 153 R HN 0.600 nan 8.270 nan 0.000 0.477 154 L N 0.029 121.295 121.223 0.070 0.000 2.323 154 L HA 0.961 5.301 4.340 -0.000 0.000 0.265 154 L C -0.249 176.593 176.870 -0.047 0.000 1.012 154 L CA -0.723 54.091 54.840 -0.044 0.000 0.820 154 L CB 2.041 44.120 42.059 0.034 0.000 1.334 154 L HN 1.045 nan 8.230 nan 0.000 0.427 155 S N 0.786 116.395 115.700 -0.153 0.000 2.615 155 S HA 0.794 5.264 4.470 -0.000 0.000 0.268 155 S C -1.245 173.293 174.600 -0.104 0.000 1.146 155 S CA -0.766 57.377 58.200 -0.095 0.000 0.818 155 S CB 1.278 64.441 63.200 -0.061 0.000 1.111 155 S HN 0.875 nan 8.310 nan 0.000 0.465 156 M N 1.782 121.348 119.600 -0.057 0.000 2.294 156 M HA 0.661 5.141 4.480 -0.000 0.000 0.335 156 M C -0.431 175.850 176.300 -0.031 0.000 1.079 156 M CA -0.500 54.763 55.300 -0.062 0.000 0.982 156 M CB 1.083 33.655 32.600 -0.047 0.000 1.651 156 M HN 0.961 nan 8.290 nan 0.000 0.437 157 E N 0.897 121.069 120.200 -0.047 0.000 2.450 157 E HA 0.550 4.900 4.350 -0.000 0.000 0.248 157 E C 0.178 176.776 176.600 -0.003 0.000 0.930 157 E CA -0.260 56.133 56.400 -0.011 0.000 0.854 157 E CB 1.552 31.248 29.700 -0.006 0.000 1.355 157 E HN 0.751 nan 8.360 nan 0.000 0.402 158 T N -0.102 114.455 114.554 0.005 0.000 2.866 158 T HA -0.125 4.225 4.350 -0.000 0.000 0.250 158 T C 1.026 175.721 174.700 -0.009 0.000 1.033 158 T CA 0.938 63.038 62.100 0.000 0.000 1.145 158 T CB -0.472 68.399 68.868 0.005 0.000 0.866 158 T HN 0.654 nan 8.240 nan 0.000 0.434 159 D N 1.307 121.700 120.400 -0.011 0.000 2.424 159 D HA -0.225 4.415 4.640 -0.000 0.000 0.213 159 D C 1.048 177.329 176.300 -0.031 0.000 0.987 159 D CA 0.845 54.834 54.000 -0.020 0.000 0.975 159 D CB -1.402 39.386 40.800 -0.021 0.000 0.864 159 D HN 0.574 nan 8.370 nan 0.000 0.483 160 c N -0.148 118.429 118.600 -0.038 0.000 4.499 160 c HA -0.141 4.429 4.570 -0.000 0.000 0.304 160 c C -0.315 173.725 174.090 -0.084 0.000 1.068 160 c CA -0.059 56.243 56.329 -0.045 0.000 2.705 160 c CB -2.986 39.507 42.510 -0.029 0.000 1.302 160 c HN 0.709 nan 8.230 nan 0.000 0.685 161 N N 0.827 119.466 118.700 -0.102 0.000 2.384 161 N HA 0.638 5.378 4.740 -0.000 0.000 0.301 161 N C -0.920 174.467 175.510 -0.206 0.000 1.133 161 N CA -0.645 52.301 53.050 -0.174 0.000 0.853 161 N CB 1.458 39.854 38.487 -0.151 0.000 1.241 161 N HN 0.616 nan 8.380 nan 0.000 0.502 162 L N 3.763 124.790 121.223 -0.326 0.000 2.296 162 L HA 0.566 4.906 4.340 -0.000 0.000 0.286 162 L C -0.961 175.664 176.870 -0.408 0.000 1.023 162 L CA -0.487 54.158 54.840 -0.324 0.000 0.812 162 L CB 1.068 42.932 42.059 -0.325 0.000 1.223 162 L HN 0.436 nan 8.230 nan 0.000 0.421 163 V N 6.645 126.353 119.914 -0.342 0.000 3.012 163 V HA 0.493 4.613 4.120 -0.000 0.000 0.307 163 V C -1.828 173.969 176.094 -0.495 0.000 1.166 163 V CA -0.720 61.319 62.300 -0.435 0.000 0.974 163 V CB 2.590 34.184 31.823 -0.382 0.000 1.040 163 V HN 0.721 nan 8.190 nan 0.000 0.428 164 L N 6.069 127.110 121.223 -0.303 0.000 2.305 164 L HA 0.630 4.970 4.340 -0.000 0.000 0.284 164 L C -1.322 175.501 176.870 -0.080 0.000 1.013 164 L CA -0.489 54.257 54.840 -0.156 0.000 0.819 164 L CB 1.388 43.554 42.059 0.179 0.000 1.227 164 L HN 0.739 nan 8.230 nan 0.000 0.417 165 F N 2.709 122.743 119.950 0.140 0.000 2.411 165 F HA 0.236 4.763 4.527 -0.000 0.000 0.352 165 F C 0.291 176.197 175.800 0.176 0.000 1.123 165 F CA -0.963 57.114 58.000 0.129 0.000 1.044 165 F CB 1.635 40.694 39.000 0.098 0.000 1.135 165 F HN 0.432 nan 8.300 nan 0.000 0.461 166 D N 3.681 124.302 120.400 0.369 0.000 2.277 166 D HA 0.083 4.723 4.640 -0.000 0.000 0.249 166 D C 0.996 177.411 176.300 0.191 0.000 1.134 166 D CA -0.049 54.139 54.000 0.314 0.000 0.863 166 D CB 0.711 41.695 40.800 0.308 0.000 1.143 166 D HN 0.424 nan 8.370 nan 0.000 0.458 167 R N 2.553 123.131 120.500 0.131 0.000 3.189 167 R HA -0.295 4.045 4.340 -0.000 0.000 0.208 167 R C -0.492 175.801 176.300 -0.011 0.000 0.881 167 R CA 1.386 57.517 56.100 0.051 0.000 0.598 167 R CB -0.878 29.434 30.300 0.020 0.000 1.220 167 R HN 0.725 nan 8.270 nan 0.000 0.535 168 D N -0.600 119.739 120.400 -0.102 0.000 2.981 168 D HA -0.089 4.551 4.640 -0.000 0.000 0.193 168 D C -1.658 174.522 176.300 -0.200 0.000 1.025 168 D CA 0.990 54.832 54.000 -0.263 0.000 0.842 168 D CB -0.700 39.953 40.800 -0.245 0.000 1.010 168 D HN 0.630 nan 8.370 nan 0.000 0.449 169 D N -0.343 119.979 120.400 -0.131 0.000 2.521 169 D HA 0.147 4.787 4.640 -0.000 0.000 0.195 169 D C -0.368 176.017 176.300 0.142 0.000 1.286 169 D CA -0.710 53.278 54.000 -0.020 0.000 0.854 169 D CB 0.271 41.075 40.800 0.006 0.000 1.723 169 D HN 0.030 nan 8.370 nan 0.000 0.550 170 R N 0.670 121.313 120.500 0.238 0.000 2.538 170 R HA 0.223 4.563 4.340 -0.000 0.000 0.282 170 R C 1.078 177.501 176.300 0.206 0.000 1.009 170 R CA 0.177 56.501 56.100 0.374 0.000 1.063 170 R CB 1.396 31.849 30.300 0.255 0.000 0.945 170 R HN 0.498 nan 8.270 nan 0.000 0.414 171 V N 3.870 123.902 119.914 0.197 0.000 3.001 171 V HA 0.315 4.435 4.120 -0.000 0.000 0.228 171 V C -0.412 175.782 176.094 0.167 0.000 1.204 171 V CA 0.084 62.477 62.300 0.156 0.000 1.247 171 V CB 0.114 32.028 31.823 0.152 0.000 1.093 171 V HN 0.719 nan 8.190 nan 0.000 0.504 172 W N 0.860 122.160 121.300 0.000 0.000 2.655 172 W HA 0.754 5.414 4.660 -0.000 0.000 0.358 172 W C -0.484 175.998 176.519 -0.061 0.000 1.100 172 W CA -0.086 57.245 57.345 -0.023 0.000 1.195 172 W CB 1.917 31.362 29.460 -0.025 0.000 1.403 172 W HN 0.238 nan 8.180 nan 0.000 0.589 173 S N 0.483 115.294 115.700 -1.482 0.000 2.580 173 S HA 0.116 4.586 4.470 -0.000 0.000 0.281 173 S C 0.538 174.136 174.600 -1.671 0.000 1.129 173 S CA -0.009 57.242 58.200 -1.582 0.000 0.862 173 S CB 1.028 63.812 63.200 -0.694 0.000 1.090 173 S HN 0.620 nan 8.310 nan 0.000 0.451 174 T N 0.742 114.386 114.554 -1.517 0.000 2.946 174 T HA -0.078 4.272 4.350 -0.000 0.000 0.271 174 T C 0.437 174.783 174.700 -0.591 0.000 1.104 174 T CA 1.262 62.670 62.100 -1.152 0.000 1.114 174 T CB -0.655 67.466 68.868 -1.246 0.000 0.867 174 T HN 0.816 nan 8.240 nan 0.000 0.513 175 N N 0.994 119.424 118.700 -0.450 0.000 2.708 175 N HA -0.120 4.620 4.740 -0.000 0.000 0.255 175 N C -1.014 174.409 175.510 -0.146 0.000 1.046 175 N CA 1.089 53.999 53.050 -0.234 0.000 0.715 175 N CB -2.201 36.194 38.487 -0.153 0.000 0.895 175 N HN 0.561 nan 8.380 nan 0.000 0.545 176 T N -0.176 114.279 114.554 -0.165 0.000 3.038 176 T HA 0.669 5.019 4.350 -0.000 0.000 0.344 176 T C -0.042 174.609 174.700 -0.081 0.000 1.054 176 T CA -0.260 61.783 62.100 -0.095 0.000 1.092 176 T CB 1.526 70.340 68.868 -0.090 0.000 1.031 176 T HN 0.526 nan 8.240 nan 0.000 0.482 177 A N 1.159 123.947 122.820 -0.054 0.000 2.413 177 A HA 0.886 5.206 4.320 -0.000 0.000 0.307 177 A C 1.086 178.655 177.584 -0.025 0.000 1.087 177 A CA -0.210 51.801 52.037 -0.043 0.000 0.750 177 A CB 0.866 19.843 19.000 -0.039 0.000 1.296 177 A HN 1.442 nan 8.150 nan 0.000 0.423 178 G N 0.601 109.389 108.800 -0.020 0.000 2.269 178 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.277 178 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.277 178 G C 0.187 175.082 174.900 -0.007 0.000 1.008 178 G CA 1.054 46.148 45.100 -0.012 0.000 0.774 178 G HN 0.768 nan 8.290 nan 0.000 0.511 179 K N 0.579 120.974 120.400 -0.008 0.000 2.778 179 K HA 0.512 4.832 4.320 -0.000 0.000 0.238 179 K C 1.024 177.624 176.600 -0.000 0.000 1.233 179 K CA 0.191 56.477 56.287 -0.001 0.000 1.195 179 K CB 0.334 32.836 32.500 0.004 0.000 1.743 179 K HN 1.194 nan 8.250 nan 0.000 0.418 180 G N -0.102 108.698 108.800 -0.001 0.000 2.466 180 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.316 180 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.316 180 G C 0.121 175.020 174.900 -0.001 0.000 1.270 180 G CA -0.085 45.016 45.100 0.001 0.000 0.982 180 G HN 0.183 nan 8.290 nan 0.000 0.506 181 T N -1.991 112.564 114.554 0.003 0.000 3.526 181 T HA 0.311 4.661 4.350 -0.000 0.000 0.292 181 T C 2.014 176.721 174.700 0.010 0.000 0.872 181 T CA 1.693 63.795 62.100 0.003 0.000 0.843 181 T CB -0.853 68.017 68.868 0.003 0.000 1.227 181 T HN 2.041 nan 8.240 nan 0.000 0.776 182 G N 1.306 110.113 108.800 0.012 0.000 2.491 182 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.218 182 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.218 182 G C 0.979 175.900 174.900 0.035 0.000 1.180 182 G CA 0.942 46.055 45.100 0.023 0.000 0.774 182 G HN 0.800 nan 8.290 nan 0.000 0.562 183 c N 0.933 119.547 118.600 0.023 0.000 0.623 183 c HA -0.003 4.567 4.570 -0.000 0.000 0.545 183 c C 0.798 174.891 174.090 0.005 0.000 1.190 183 c CA 1.047 57.380 56.329 0.007 0.000 2.034 183 c CB -1.659 40.847 42.510 -0.005 0.000 3.563 183 c HN 0.788 nan 8.230 nan 0.000 0.544 184 R N 3.235 123.716 120.500 -0.032 0.000 2.698 184 R HA 0.794 5.133 4.340 -0.000 0.000 0.275 184 R C -0.844 175.399 176.300 -0.094 0.000 1.001 184 R CA -0.621 55.419 56.100 -0.100 0.000 0.896 184 R CB 1.434 31.617 30.300 -0.195 0.000 1.218 184 R HN 0.744 nan 8.270 nan 0.000 0.462 185 A N 1.750 124.499 122.820 -0.119 0.000 2.328 185 A HA 0.581 4.901 4.320 -0.000 0.000 0.284 185 A C -0.478 177.011 177.584 -0.159 0.000 1.160 185 A CA -0.632 51.334 52.037 -0.117 0.000 0.818 185 A CB 1.267 20.177 19.000 -0.150 0.000 1.087 185 A HN 0.561 nan 8.150 nan 0.000 0.504 186 V N 4.012 123.847 119.914 -0.132 0.000 2.932 186 V HA 0.561 4.681 4.120 -0.000 0.000 0.307 186 V C -1.655 174.364 176.094 -0.125 0.000 1.147 186 V CA -0.819 61.397 62.300 -0.140 0.000 0.951 186 V CB 1.951 33.707 31.823 -0.112 0.000 1.031 186 V HN 0.901 nan 8.190 nan 0.000 0.426 187 L N 4.629 125.788 121.223 -0.107 0.000 2.265 187 L HA 0.550 4.890 4.340 -0.000 0.000 0.288 187 L C 0.379 177.230 176.870 -0.032 0.000 1.058 187 L CA 0.359 55.154 54.840 -0.075 0.000 0.809 187 L CB 1.105 43.153 42.059 -0.018 0.000 1.179 187 L HN 0.930 nan 8.230 nan 0.000 0.429 188 Q N 6.576 126.329 119.800 -0.078 0.000 2.479 188 Q HA 0.061 4.401 4.340 -0.000 0.000 0.267 188 Q C -1.674 174.315 176.000 -0.019 0.000 1.071 188 Q CA -0.099 55.667 55.803 -0.062 0.000 0.935 188 Q CB 0.514 29.184 28.738 -0.112 0.000 1.295 188 Q HN 0.480 nan 8.270 nan 0.000 0.476 189 P HA -0.070 nan 4.420 nan 0.000 0.247 189 P C -0.476 176.860 177.300 0.059 0.000 1.225 189 P CA 0.781 63.928 63.100 0.077 0.000 0.768 189 P CB 0.318 32.061 31.700 0.072 0.000 1.020 190 N N -0.559 118.081 118.700 -0.099 0.000 2.203 190 N HA 0.104 4.844 4.740 -0.000 0.000 0.207 190 N C 0.959 176.040 175.510 -0.715 0.000 1.130 190 N CA 0.146 53.059 53.050 -0.229 0.000 0.861 190 N CB -0.665 37.758 38.487 -0.106 0.000 1.005 190 N HN 0.060 nan 8.380 nan 0.000 0.507 191 G N 0.707 109.019 108.800 -0.812 0.000 2.303 191 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.260 191 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.260 191 G C -0.755 173.917 174.900 -0.380 0.000 1.106 191 G CA -0.371 44.285 45.100 -0.741 0.000 0.900 191 G HN 0.458 nan 8.290 nan 0.000 0.495 192 R N -0.305 120.020 120.500 -0.292 0.000 2.480 192 R HA 0.659 4.999 4.340 -0.000 0.000 0.306 192 R C -0.071 176.082 176.300 -0.244 0.000 0.958 192 R CA -1.115 54.821 56.100 -0.272 0.000 0.861 192 R CB 1.214 31.364 30.300 -0.251 0.000 1.171 192 R HN 0.296 nan 8.270 nan 0.000 0.445 193 M N 2.611 122.028 119.600 -0.305 0.000 2.249 193 M HA 0.272 4.752 4.480 -0.000 0.000 0.351 193 M C -1.208 174.948 176.300 -0.240 0.000 1.180 193 M CA 0.281 55.457 55.300 -0.206 0.000 1.127 193 M CB 0.858 33.405 32.600 -0.089 0.000 1.546 193 M HN 0.330 nan 8.290 nan 0.000 0.461 194 D N 3.140 123.473 120.400 -0.112 0.000 2.788 194 D HA 0.335 4.975 4.640 -0.000 0.000 0.247 194 D C -1.560 174.757 176.300 0.028 0.000 1.236 194 D CA -0.168 53.794 54.000 -0.064 0.000 0.898 194 D CB 2.205 42.947 40.800 -0.097 0.000 1.401 194 D HN 0.454 nan 8.370 nan 0.000 0.549 195 V N 4.161 124.151 119.914 0.127 0.000 2.328 195 V HA 0.490 4.610 4.120 -0.000 0.000 0.278 195 V C -1.226 174.894 176.094 0.044 0.000 1.021 195 V CA -0.281 62.072 62.300 0.088 0.000 0.838 195 V CB 0.815 32.717 31.823 0.131 0.000 0.999 195 V HN 0.330 nan 8.190 nan 0.000 0.447 196 L N 5.590 126.814 121.223 0.002 0.000 2.362 196 L HA 0.653 4.993 4.340 -0.000 0.000 0.271 196 L C 0.699 177.569 176.870 0.001 0.000 1.002 196 L CA 0.227 55.068 54.840 0.000 0.000 0.818 196 L CB 2.556 44.606 42.059 -0.015 0.000 1.298 196 L HN 0.688 nan 8.230 nan 0.000 0.420 197 T N 0.833 115.390 114.554 0.005 0.000 2.748 197 T HA -0.004 4.346 4.350 -0.000 0.000 0.304 197 T C 1.174 175.879 174.700 0.008 0.000 1.041 197 T CA -0.176 61.928 62.100 0.007 0.000 1.033 197 T CB 0.241 69.113 68.868 0.006 0.000 0.995 197 T HN 0.601 nan 8.240 nan 0.000 0.536 198 N N 0.179 118.886 118.700 0.012 0.000 2.417 198 N HA -0.129 4.611 4.740 -0.000 0.000 0.187 198 N C 1.418 176.935 175.510 0.012 0.000 1.027 198 N CA 1.074 54.134 53.050 0.016 0.000 0.891 198 N CB -0.069 38.425 38.487 0.012 0.000 0.956 198 N HN 0.537 nan 8.380 nan 0.000 0.442 199 Q N 0.258 120.063 119.800 0.007 0.000 2.189 199 Q HA 0.250 4.590 4.340 -0.000 0.000 0.221 199 Q C -0.904 175.097 176.000 0.002 0.000 0.848 199 Q CA -0.202 55.603 55.803 0.004 0.000 1.007 199 Q CB -0.336 28.404 28.738 0.002 0.000 1.116 199 Q HN 0.288 nan 8.270 nan 0.000 0.481 200 N N 0.779 119.480 118.700 0.001 0.000 2.700 200 N HA -0.242 4.498 4.740 -0.000 0.000 0.265 200 N C -0.694 174.811 175.510 -0.008 0.000 0.975 200 N CA 0.417 53.465 53.050 -0.003 0.000 0.800 200 N CB -0.786 37.698 38.487 -0.005 0.000 0.908 200 N HN 0.340 nan 8.380 nan 0.000 0.551 201 I N 0.272 120.838 120.570 -0.007 0.000 2.648 201 I HA 0.515 4.685 4.170 -0.000 0.000 0.304 201 I C 0.427 176.538 176.117 -0.009 0.000 1.009 201 I CA -0.709 60.586 61.300 -0.009 0.000 1.114 201 I CB 1.960 39.959 38.000 -0.003 0.000 1.293 201 I HN 0.217 nan 8.210 nan 0.000 0.449 202 A N 4.858 127.668 122.820 -0.016 0.000 2.303 202 A HA 0.548 4.868 4.320 -0.000 0.000 0.320 202 A C 0.352 177.939 177.584 0.005 0.000 1.192 202 A CA -0.420 51.610 52.037 -0.012 0.000 0.821 202 A CB 1.187 20.160 19.000 -0.044 0.000 1.188 202 A HN 0.504 nan 8.150 nan 0.000 0.492 203 V N 0.928 120.868 119.914 0.042 0.000 3.307 203 V HA 0.121 4.241 4.120 -0.000 0.000 0.253 203 V C 0.186 176.373 176.094 0.155 0.000 1.149 203 V CA 0.859 63.202 62.300 0.071 0.000 1.112 203 V CB -0.602 31.258 31.823 0.061 0.000 0.777 203 V HN 0.847 nan 8.190 nan 0.000 0.464 204 W N -1.385 119.886 121.300 -0.048 0.000 3.296 204 W HA 0.583 5.243 4.660 -0.000 0.000 0.314 204 W C -0.729 175.746 176.519 -0.073 0.000 1.238 204 W CA -0.213 57.104 57.345 -0.047 0.000 1.193 204 W CB 1.652 31.087 29.460 -0.041 0.000 1.383 204 W HN -0.219 nan 8.180 nan 0.000 0.545 205 T N 1.259 115.280 114.554 -0.889 0.000 2.858 205 T HA 0.394 4.744 4.350 -0.000 0.000 0.285 205 T C 0.354 173.927 174.700 -1.879 0.000 1.052 205 T CA 0.202 61.616 62.100 -1.143 0.000 1.009 205 T CB 1.698 70.193 68.868 -0.622 0.000 1.241 205 T HN 0.482 nan 8.240 nan 0.000 0.542 206 S N -0.433 114.563 115.700 -1.174 0.000 2.505 206 S HA 0.444 4.914 4.470 -0.000 0.000 0.216 206 S C 1.440 175.622 174.600 -0.698 0.000 1.018 206 S CA 1.354 58.832 58.200 -1.204 0.000 0.911 206 S CB -0.284 62.291 63.200 -1.043 0.000 0.818 206 S HN 1.547 nan 8.310 nan 0.000 0.497 207 G N 2.050 110.587 108.800 -0.437 0.000 4.024 207 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.206 207 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.206 207 G C -0.079 174.732 174.900 -0.149 0.000 1.608 207 G CA 0.008 44.980 45.100 -0.214 0.000 1.221 207 G HN 0.590 nan 8.290 nan 0.000 0.623 208 N N 1.654 120.298 118.700 -0.094 0.000 2.431 208 N HA 0.678 5.418 4.740 -0.000 0.000 0.289 208 N C 0.374 175.825 175.510 -0.098 0.000 1.277 208 N CA 0.851 53.875 53.050 -0.044 0.000 0.972 208 N CB 0.920 39.421 38.487 0.024 0.000 1.143 208 N HN 1.813 nan 8.380 nan 0.000 0.578 209 S N -2.670 112.984 115.700 -0.076 0.000 2.758 209 S HA 0.364 4.834 4.470 -0.000 0.000 0.278 209 S C -0.746 173.828 174.600 -0.042 0.000 0.905 209 S CA -1.076 57.054 58.200 -0.117 0.000 0.960 209 S CB 1.252 64.373 63.200 -0.132 0.000 1.211 209 S HN 1.105 nan 8.310 nan 0.000 0.462 210 R N -0.031 120.459 120.500 -0.017 0.000 3.519 210 R HA 0.732 5.072 4.340 -0.000 0.000 0.258 210 R C -1.159 175.190 176.300 0.082 0.000 1.147 210 R CA -0.415 55.718 56.100 0.054 0.000 0.950 210 R CB -0.120 30.241 30.300 0.101 0.000 1.538 210 R HN 0.919 nan 8.270 nan 0.000 0.427 211 S N 1.091 116.870 115.700 0.132 0.000 3.361 211 S HA 0.090 4.560 4.470 -0.000 0.000 0.396 211 S C 0.469 175.167 174.600 0.164 0.000 1.165 211 S CA 0.378 58.651 58.200 0.122 0.000 1.192 211 S CB -0.589 62.672 63.200 0.101 0.000 0.843 211 S HN 0.666 nan 8.310 nan 0.000 0.528 212 A N 3.720 126.604 122.820 0.107 0.000 2.587 212 A HA 0.503 4.823 4.320 -0.000 0.000 0.233 212 A C 1.084 178.733 177.584 0.108 0.000 1.049 212 A CA 0.570 52.686 52.037 0.131 0.000 0.754 212 A CB -0.216 18.814 19.000 0.051 0.000 0.977 212 A HN 1.241 nan 8.150 nan 0.000 0.509 213 G N 1.275 110.160 108.800 0.142 0.000 2.510 213 G HA2 0.464 4.424 3.960 -0.000 0.000 0.277 213 G HA3 0.464 4.424 3.960 -0.000 0.000 0.277 213 G C -1.012 173.852 174.900 -0.060 0.000 1.223 213 G CA -1.015 44.049 45.100 -0.060 0.000 0.887 213 G HN 0.733 nan 8.290 nan 0.000 0.485 214 R N 0.487 120.828 120.500 -0.264 0.000 2.242 214 R HA 0.449 4.789 4.340 -0.000 0.000 0.334 214 R C -0.960 175.385 176.300 0.074 0.000 1.071 214 R CA 0.061 55.934 56.100 -0.380 0.000 0.922 214 R CB 0.320 30.317 30.300 -0.504 0.000 1.023 214 R HN 0.492 nan 8.270 nan 0.000 0.458 215 Y N 0.680 121.152 120.300 0.286 0.000 2.596 215 Y HA 0.575 5.125 4.550 -0.000 0.000 0.326 215 Y C 0.271 176.370 175.900 0.332 0.000 1.167 215 Y CA -1.027 57.289 58.100 0.360 0.000 1.246 215 Y CB 1.579 40.159 38.460 0.200 0.000 1.347 215 Y HN 0.156 nan 8.280 nan 0.000 0.515 216 V N 1.355 121.439 119.914 0.282 0.000 3.007 216 V HA 0.470 4.590 4.120 -0.000 0.000 0.311 216 V C -1.682 174.507 176.094 0.158 0.000 1.120 216 V CA -1.034 61.291 62.300 0.042 0.000 0.980 216 V CB 2.266 33.850 31.823 -0.398 0.000 1.033 216 V HN 0.607 nan 8.190 nan 0.000 0.429 217 F N 5.336 125.277 119.950 -0.015 0.000 2.520 217 F HA 0.874 5.401 4.527 -0.000 0.000 0.322 217 F C -1.371 174.446 175.800 0.029 0.000 1.103 217 F CA -0.499 57.504 58.000 0.004 0.000 0.926 217 F CB 2.004 41.014 39.000 0.016 0.000 1.154 217 F HN 0.285 nan 8.300 nan 0.000 0.453 218 V N 6.342 126.008 119.914 -0.413 0.000 2.638 218 V HA 0.301 4.421 4.120 -0.000 0.000 0.306 218 V C -1.006 174.971 176.094 -0.195 0.000 1.052 218 V CA -0.849 61.397 62.300 -0.090 0.000 0.885 218 V CB 1.726 33.595 31.823 0.075 0.000 0.999 218 V HN 0.734 nan 8.190 nan 0.000 0.424 219 L N 5.051 126.265 121.223 -0.015 0.000 2.363 219 L HA 0.387 4.727 4.340 -0.000 0.000 0.286 219 L C 0.380 177.316 176.870 0.109 0.000 1.106 219 L CA 0.695 55.559 54.840 0.040 0.000 0.859 219 L CB 0.245 42.396 42.059 0.154 0.000 1.223 219 L HN 0.752 nan 8.230 nan 0.000 0.446 220 Q N 5.937 125.783 119.800 0.076 0.000 2.414 220 Q HA 0.298 4.638 4.340 -0.000 0.000 0.206 220 Q C -1.635 174.440 176.000 0.126 0.000 1.058 220 Q CA -1.178 54.709 55.803 0.141 0.000 1.025 220 Q CB 0.613 29.381 28.738 0.050 0.000 1.196 220 Q HN 0.439 nan 8.270 nan 0.000 0.586 221 P HA 0.065 nan 4.420 nan 0.000 0.263 221 P C -1.130 176.272 177.300 0.169 0.000 1.448 221 P CA 0.402 63.610 63.100 0.179 0.000 0.983 221 P CB 0.227 31.973 31.700 0.078 0.000 1.481 222 D N -1.014 119.388 120.400 0.004 0.000 2.819 222 D HA 0.158 4.798 4.640 -0.000 0.000 0.326 222 D C 0.598 176.765 176.300 -0.221 0.000 1.408 222 D CA -0.827 53.138 54.000 -0.059 0.000 0.811 222 D CB -0.138 40.603 40.800 -0.098 0.000 1.148 222 D HN -0.211 nan 8.370 nan 0.000 0.457 223 R N -0.501 119.704 120.500 -0.493 0.000 4.024 223 R HA -0.226 4.114 4.340 -0.000 0.000 0.391 223 R C 0.057 176.171 176.300 -0.310 0.000 1.157 223 R CA 1.172 56.916 56.100 -0.593 0.000 1.215 223 R CB -1.844 28.082 30.300 -0.623 0.000 1.738 223 R HN 0.476 nan 8.270 nan 0.000 0.566 224 N N -0.120 118.444 118.700 -0.227 0.000 2.483 224 N HA 0.259 4.999 4.740 -0.000 0.000 0.269 224 N C -0.892 174.469 175.510 -0.248 0.000 1.209 224 N CA -0.420 52.492 53.050 -0.231 0.000 0.969 224 N CB 0.522 38.904 38.487 -0.174 0.000 1.173 224 N HN -0.075 nan 8.380 nan 0.000 0.475 225 L N 2.481 123.495 121.223 -0.349 0.000 2.377 225 L HA 0.540 4.880 4.340 -0.000 0.000 0.270 225 L C -0.997 175.589 176.870 -0.474 0.000 0.991 225 L CA -0.212 54.366 54.840 -0.437 0.000 0.851 225 L CB 0.808 42.671 42.059 -0.327 0.000 1.218 225 L HN 0.615 nan 8.230 nan 0.000 0.420 226 A N 5.837 128.366 122.820 -0.485 0.000 2.413 226 A HA 0.778 5.097 4.320 -0.000 0.000 0.307 226 A C -1.012 176.242 177.584 -0.549 0.000 1.087 226 A CA -0.569 51.195 52.037 -0.454 0.000 0.750 226 A CB 2.180 21.005 19.000 -0.292 0.000 1.296 226 A HN 0.600 nan 8.150 nan 0.000 0.423 227 I N 1.429 121.708 120.570 -0.486 0.000 2.476 227 I HA 0.467 4.637 4.170 -0.000 0.000 0.281 227 I C -1.838 174.017 176.117 -0.436 0.000 1.040 227 I CA -0.562 60.508 61.300 -0.383 0.000 1.094 227 I CB 0.796 38.826 38.000 0.051 0.000 1.219 227 I HN 0.653 nan 8.210 nan 0.000 0.450 228 Y N 5.835 126.198 120.300 0.105 0.000 2.486 228 Y HA 0.382 4.932 4.550 -0.000 0.000 0.348 228 Y C 1.790 177.821 175.900 0.218 0.000 1.000 228 Y CA -0.588 57.561 58.100 0.082 0.000 1.253 228 Y CB 0.942 39.389 38.460 -0.023 0.000 1.140 228 Y HN 0.689 nan 8.280 nan 0.000 0.526 229 G N 1.909 110.904 108.800 0.324 0.000 2.601 229 G HA2 0.171 4.131 3.960 -0.000 0.000 0.214 229 G HA3 0.171 4.131 3.960 -0.000 0.000 0.214 229 G C 0.742 175.597 174.900 -0.074 0.000 1.132 229 G CA 0.791 46.058 45.100 0.278 0.000 0.761 229 G HN 0.948 nan 8.290 nan 0.000 0.550 230 G N -2.538 106.126 108.800 -0.228 0.000 3.100 230 G HA2 0.634 4.594 3.960 -0.000 0.000 0.174 230 G HA3 0.634 4.594 3.960 -0.000 0.000 0.174 230 G C -0.240 174.452 174.900 -0.348 0.000 1.136 230 G CA 0.245 45.200 45.100 -0.241 0.000 0.881 230 G HN 1.110 nan 8.290 nan 0.000 0.616 231 A N -1.400 121.250 122.820 -0.282 0.000 2.319 231 A HA 0.240 4.559 4.320 -0.000 0.000 0.223 231 A C 1.128 178.531 177.584 -0.301 0.000 2.870 231 A CA 0.450 52.190 52.037 -0.495 0.000 1.703 231 A CB -1.141 17.458 19.000 -0.668 0.000 0.223 231 A HN 0.895 nan 8.150 nan 0.000 0.656 232 L N -0.762 120.397 121.223 -0.107 0.000 2.302 232 L HA -0.101 4.239 4.340 -0.000 0.000 0.218 232 L C 0.783 177.731 176.870 0.130 0.000 1.100 232 L CA 2.579 57.432 54.840 0.021 0.000 0.774 232 L CB 0.015 42.150 42.059 0.126 0.000 0.896 232 L HN 0.757 nan 8.230 nan 0.000 0.439 233 W N -1.677 119.517 121.300 -0.178 0.000 3.571 233 W HA 0.386 5.046 4.660 -0.000 0.000 0.294 233 W C -0.643 175.771 176.519 -0.174 0.000 1.257 233 W CA -0.270 56.992 57.345 -0.138 0.000 1.206 233 W CB 0.662 30.068 29.460 -0.090 0.000 1.325 233 W HN -0.186 nan 8.180 nan 0.000 0.546 234 T N 1.089 115.264 114.554 -0.632 0.000 2.693 234 T HA 0.696 5.046 4.350 -0.000 0.000 0.278 234 T C -0.394 173.487 174.700 -1.365 0.000 0.994 234 T CA 0.098 61.799 62.100 -0.666 0.000 1.033 234 T CB 1.290 69.913 68.868 -0.407 0.000 1.342 234 T HN 0.696 nan 8.240 nan 0.000 0.538 235 T N 0.000 113.960 114.554 -0.991 0.000 3.816 235 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 235 T CA 0.000 61.508 62.100 -0.987 0.000 1.349 235 T CB 0.000 68.098 68.868 -1.284 0.000 0.612 235 T HN 0.000 nan 8.240 nan 0.000 0.658