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 3klh_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQTTSS LSASLGDRVT IScSASQDIS SYLNWYQQKP EGTVKLLIYY DATA SEQUENCE TSSLHSGVPS RFSGSGSGTD YSLTISNLEP EDIATYYcQQ YSKFPWTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 0.000 176.315 176.300 0.024 0.000 2.045 1 D CA 0.000 54.018 54.000 0.030 0.000 0.868 1 D CB 0.000 40.819 40.800 0.031 0.000 0.688 2 I N 3.279 123.860 120.570 0.019 0.000 2.680 2 I HA -0.001 4.169 4.170 -0.000 0.000 0.286 2 I C 0.636 176.758 176.117 0.008 0.000 1.144 2 I CA 0.153 61.457 61.300 0.007 0.000 1.370 2 I CB 0.297 38.288 38.000 -0.014 0.000 1.420 2 I HN 0.177 nan 8.210 nan 0.000 0.540 3 Q N 7.233 127.043 119.800 0.017 0.000 2.323 3 Q HA 0.341 4.681 4.340 -0.000 0.000 0.257 3 Q C -0.366 175.647 176.000 0.023 0.000 1.022 3 Q CA -0.170 55.648 55.803 0.026 0.000 0.919 3 Q CB 1.549 30.306 28.738 0.032 0.000 1.220 3 Q HN 0.494 nan 8.270 nan 0.000 0.427 4 M N 2.670 122.286 119.600 0.026 0.000 2.113 4 M HA 0.275 4.755 4.480 -0.000 0.000 0.352 4 M C 0.078 176.414 176.300 0.061 0.000 1.170 4 M CA -0.369 54.945 55.300 0.022 0.000 1.053 4 M CB 0.816 33.415 32.600 -0.001 0.000 1.601 4 M HN 0.423 nan 8.290 nan 0.000 0.459 5 T N 1.137 115.729 114.554 0.062 0.000 2.848 5 T HA 0.628 4.978 4.350 -0.000 0.000 0.285 5 T C -0.480 174.276 174.700 0.093 0.000 0.995 5 T CA -0.918 61.230 62.100 0.079 0.000 0.970 5 T CB 1.781 70.689 68.868 0.066 0.000 0.976 5 T HN 0.604 nan 8.240 nan 0.000 0.441 6 Q N 2.389 122.253 119.800 0.107 0.000 2.425 6 Q HA 0.275 4.615 4.340 -0.000 0.000 0.254 6 Q C 1.251 177.306 176.000 0.091 0.000 1.032 6 Q CA -0.637 55.239 55.803 0.122 0.000 0.798 6 Q CB 1.511 30.338 28.738 0.149 0.000 1.210 6 Q HN 1.013 nan 8.270 nan 0.000 0.491 7 T N -1.953 112.648 114.554 0.079 0.000 2.635 7 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 7 T C 1.256 175.985 174.700 0.048 0.000 1.040 7 T CA 1.555 63.689 62.100 0.057 0.000 1.156 7 T CB -0.783 68.114 68.868 0.049 0.000 0.863 7 T HN 0.624 nan 8.240 nan 0.000 0.430 8 T N 1.075 115.660 114.554 0.052 0.000 2.754 8 T HA 0.376 4.726 4.350 -0.000 0.000 0.282 8 T C 1.139 175.864 174.700 0.043 0.000 0.923 8 T CA 0.080 62.205 62.100 0.040 0.000 1.164 8 T CB 1.089 69.980 68.868 0.037 0.000 0.873 8 T HN 0.275 nan 8.240 nan 0.000 0.537 9 S N 3.101 118.819 115.700 0.030 0.000 2.348 9 S HA 0.076 4.546 4.470 -0.000 0.000 0.219 9 S C 0.751 175.366 174.600 0.025 0.000 1.033 9 S CA 0.109 58.325 58.200 0.026 0.000 0.974 9 S CB 0.034 63.242 63.200 0.012 0.000 0.868 9 S HN 0.745 nan 8.310 nan 0.000 0.459 10 S N 0.995 116.708 115.700 0.022 0.000 2.707 10 S HA 0.637 5.107 4.470 -0.000 0.000 0.303 10 S C -1.473 173.150 174.600 0.039 0.000 1.132 10 S CA -0.592 57.629 58.200 0.034 0.000 1.046 10 S CB 1.711 64.922 63.200 0.017 0.000 1.004 10 S HN 0.422 nan 8.310 nan 0.000 0.483 11 L N 4.007 125.266 121.223 0.059 0.000 2.343 11 L HA 0.685 5.025 4.340 -0.000 0.000 0.278 11 L C -0.144 176.775 176.870 0.082 0.000 0.996 11 L CA -0.121 54.753 54.840 0.055 0.000 0.831 11 L CB 1.568 43.651 42.059 0.040 0.000 1.232 11 L HN 0.663 nan 8.230 nan 0.000 0.413 12 S N 3.943 119.699 115.700 0.094 0.000 2.578 12 S HA 1.007 5.477 4.470 -0.000 0.000 0.283 12 S C -0.180 174.481 174.600 0.102 0.000 1.195 12 S CA 0.040 58.322 58.200 0.138 0.000 1.050 12 S CB 1.784 65.119 63.200 0.225 0.000 1.012 12 S HN 1.214 nan 8.310 nan 0.000 0.511 13 A N 1.762 124.638 122.820 0.093 0.000 2.515 13 A HA 0.855 5.175 4.320 -0.000 0.000 0.299 13 A C -0.570 177.039 177.584 0.042 0.000 1.179 13 A CA -0.868 51.201 52.037 0.053 0.000 0.656 13 A CB 0.911 19.925 19.000 0.023 0.000 1.306 13 A HN 0.833 nan 8.150 nan 0.000 0.459 14 S N -0.868 114.842 115.700 0.017 0.000 2.689 14 S HA 0.652 5.122 4.470 -0.000 0.000 0.306 14 S C -0.858 173.738 174.600 -0.007 0.000 1.104 14 S CA -0.537 57.665 58.200 0.004 0.000 0.973 14 S CB 1.075 64.275 63.200 -0.001 0.000 1.121 14 S HN 0.556 nan 8.310 nan 0.000 0.523 15 L N 2.395 123.612 121.223 -0.010 0.000 2.477 15 L HA 0.398 4.738 4.340 -0.000 0.000 0.272 15 L C 1.457 178.314 176.870 -0.022 0.000 1.157 15 L CA 1.264 56.095 54.840 -0.014 0.000 0.889 15 L CB -0.547 41.505 42.059 -0.012 0.000 1.158 15 L HN 1.067 nan 8.230 nan 0.000 0.473 16 G N 1.273 110.053 108.800 -0.032 0.000 2.238 16 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 16 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 16 G C 0.240 175.110 174.900 -0.049 0.000 0.996 16 G CA -0.148 44.928 45.100 -0.040 0.000 0.632 16 G HN 0.564 nan 8.290 nan 0.000 0.503 17 D N 0.008 120.381 120.400 -0.046 0.000 2.352 17 D HA 0.470 5.110 4.640 -0.000 0.000 0.238 17 D C 0.834 177.087 176.300 -0.078 0.000 1.286 17 D CA 0.126 54.096 54.000 -0.051 0.000 0.923 17 D CB 0.366 41.143 40.800 -0.037 0.000 1.146 17 D HN 0.404 nan 8.370 nan 0.000 0.471 18 R N 0.129 120.581 120.500 -0.081 0.000 2.393 18 R HA 0.533 4.873 4.340 -0.000 0.000 0.315 18 R C -1.638 174.597 176.300 -0.109 0.000 0.952 18 R CA -0.577 55.458 56.100 -0.108 0.000 0.842 18 R CB 0.780 31.023 30.300 -0.094 0.000 1.163 18 R HN 0.162 nan 8.270 nan 0.000 0.450 19 V N 2.693 122.519 119.914 -0.147 0.000 2.769 19 V HA 0.530 4.649 4.120 -0.000 0.000 0.312 19 V C -0.424 175.558 176.094 -0.186 0.000 1.061 19 V CA -0.668 61.546 62.300 -0.143 0.000 0.931 19 V CB 2.491 34.231 31.823 -0.137 0.000 1.010 19 V HN 0.789 nan 8.190 nan 0.000 0.433 20 T N 4.959 119.420 114.554 -0.156 0.000 2.879 20 T HA 0.598 4.948 4.350 -0.000 0.000 0.290 20 T C -0.788 173.825 174.700 -0.145 0.000 0.993 20 T CA -0.297 61.700 62.100 -0.171 0.000 0.975 20 T CB 1.125 69.920 68.868 -0.121 0.000 0.981 20 T HN 0.298 nan 8.240 nan 0.000 0.439 21 I N 3.467 123.916 120.570 -0.202 0.000 2.412 21 I HA 0.437 4.607 4.170 -0.000 0.000 0.296 21 I C 0.734 176.866 176.117 0.025 0.000 0.987 21 I CA -0.796 60.443 61.300 -0.103 0.000 1.180 21 I CB 1.597 39.501 38.000 -0.161 0.000 1.340 21 I HN 0.715 nan 8.210 nan 0.000 0.455 22 S N 4.697 120.471 115.700 0.123 0.000 2.475 22 S HA 0.493 4.963 4.470 -0.000 0.000 0.298 22 S C -0.522 174.251 174.600 0.288 0.000 1.119 22 S CA -0.686 57.631 58.200 0.196 0.000 1.085 22 S CB 1.606 64.873 63.200 0.112 0.000 1.028 22 S HN 0.732 nan 8.310 nan 0.000 0.489 23 c N 3.571 122.385 118.600 0.356 0.000 2.346 23 c HA 0.774 5.344 4.570 -0.000 0.000 0.326 23 c C 0.073 174.282 174.090 0.199 0.000 1.224 23 c CA -0.302 56.175 56.329 0.247 0.000 1.408 23 c CB 0.182 42.772 42.510 0.132 0.000 2.089 23 c HN 0.995 nan 8.230 nan 0.000 0.456 24 S N 4.534 120.314 115.700 0.133 0.000 2.451 24 S HA 0.798 5.268 4.470 -0.000 0.000 0.301 24 S C 0.046 174.693 174.600 0.078 0.000 1.116 24 S CA -0.105 58.167 58.200 0.119 0.000 1.093 24 S CB 1.113 64.366 63.200 0.090 0.000 1.017 24 S HN 1.294 nan 8.310 nan 0.000 0.482 25 A N 3.130 126.001 122.820 0.085 0.000 2.279 25 A HA 0.603 4.923 4.320 -0.000 0.000 0.303 25 A C 1.110 178.717 177.584 0.038 0.000 1.108 25 A CA -0.369 51.688 52.037 0.034 0.000 0.830 25 A CB 0.791 19.805 19.000 0.024 0.000 1.106 25 A HN 0.936 nan 8.150 nan 0.000 0.493 26 S N -0.708 115.005 115.700 0.022 0.000 2.527 26 S HA 0.068 4.538 4.470 -0.000 0.000 0.222 26 S C 0.611 175.226 174.600 0.025 0.000 0.985 26 S CA 1.121 59.335 58.200 0.024 0.000 0.921 26 S CB -0.442 62.770 63.200 0.020 0.000 0.772 26 S HN 0.850 nan 8.310 nan 0.000 0.529 27 Q N -0.411 119.404 119.800 0.025 0.000 2.687 27 Q HA 0.273 4.613 4.340 -0.000 0.000 0.295 27 Q C -1.882 174.139 176.000 0.036 0.000 0.920 27 Q CA -0.940 54.879 55.803 0.027 0.000 0.766 27 Q CB 0.086 28.837 28.738 0.021 0.000 1.467 27 Q HN -0.003 nan 8.270 nan 0.000 0.415 28 D N 1.688 122.111 120.400 0.038 0.000 2.472 28 D HA 0.074 4.714 4.640 -0.000 0.000 0.248 28 D C 0.595 176.921 176.300 0.044 0.000 1.174 28 D CA 0.236 54.265 54.000 0.049 0.000 0.883 28 D CB 0.548 41.368 40.800 0.034 0.000 1.149 28 D HN 0.574 nan 8.370 nan 0.000 0.488 29 I N -0.106 120.495 120.570 0.052 0.000 3.974 29 I HA 0.136 4.306 4.170 -0.000 0.000 0.334 29 I C 0.275 176.390 176.117 -0.004 0.000 1.437 29 I CA -0.603 60.700 61.300 0.006 0.000 1.113 29 I CB -0.070 37.867 38.000 -0.104 0.000 1.063 29 I HN 0.108 nan 8.210 nan 0.000 0.400 30 S N 1.148 116.841 115.700 -0.011 0.000 3.462 30 S HA -0.253 4.217 4.470 -0.000 0.000 0.370 30 S C 0.740 175.098 174.600 -0.404 0.000 1.028 30 S CA 0.965 59.072 58.200 -0.154 0.000 1.119 30 S CB -1.959 61.160 63.200 -0.136 0.000 0.906 30 S HN 0.838 nan 8.310 nan 0.000 0.471 31 S N -1.757 113.869 115.700 -0.123 0.000 3.672 31 S HA -0.219 4.251 4.470 -0.000 0.000 0.319 31 S C -0.160 174.285 174.600 -0.258 0.000 1.151 31 S CA 1.032 59.157 58.200 -0.125 0.000 0.911 31 S CB -1.548 61.481 63.200 -0.285 0.000 0.939 31 S HN 0.787 nan 8.310 nan 0.000 0.524 32 Y N 0.602 120.783 120.300 -0.198 0.000 2.806 32 Y HA 0.625 5.175 4.550 -0.000 0.000 0.364 32 Y C 0.243 175.764 175.900 -0.631 0.000 1.101 32 Y CA -0.556 57.196 58.100 -0.579 0.000 1.256 32 Y CB 0.632 38.474 38.460 -1.030 0.000 1.363 32 Y HN 0.377 nan 8.280 nan 0.000 0.592 33 L N 1.746 122.869 121.223 -0.168 0.000 2.381 33 L HA 0.593 4.933 4.340 -0.000 0.000 0.268 33 L C -1.251 175.551 176.870 -0.113 0.000 0.997 33 L CA -0.723 53.944 54.840 -0.290 0.000 0.818 33 L CB 1.670 43.291 42.059 -0.730 0.000 1.310 33 L HN 0.352 nan 8.230 nan 0.000 0.416 34 N N 2.494 121.056 118.700 -0.229 0.000 2.292 34 N HA 0.431 5.171 4.740 -0.000 0.000 0.303 34 N C -1.849 173.323 175.510 -0.564 0.000 1.140 34 N CA -0.324 52.559 53.050 -0.278 0.000 0.788 34 N CB 1.898 40.210 38.487 -0.291 0.000 1.361 34 N HN 0.436 nan 8.380 nan 0.000 0.489 35 W N 0.960 122.074 121.300 -0.310 0.000 2.529 35 W HA 0.440 5.100 4.660 -0.000 0.000 0.321 35 W C -0.651 175.610 176.519 -0.430 0.000 1.047 35 W CA -0.498 56.722 57.345 -0.209 0.000 1.216 35 W CB 0.867 30.310 29.460 -0.028 0.000 1.357 35 W HN 0.346 nan 8.180 nan 0.000 0.489 36 Y N 1.578 122.137 120.300 0.432 0.000 2.446 36 Y HA 0.321 4.870 4.550 -0.000 0.000 0.345 36 Y C -0.007 176.034 175.900 0.234 0.000 0.984 36 Y CA -1.483 56.785 58.100 0.279 0.000 1.058 36 Y CB 1.983 40.566 38.460 0.207 0.000 1.220 36 Y HN 0.302 nan 8.280 nan 0.000 0.455 37 Q N 3.253 123.184 119.800 0.217 0.000 2.322 37 Q HA 0.343 4.683 4.340 -0.000 0.000 0.265 37 Q C -1.356 174.617 176.000 -0.045 0.000 0.985 37 Q CA -0.796 54.947 55.803 -0.099 0.000 0.849 37 Q CB 1.503 30.130 28.738 -0.185 0.000 1.274 37 Q HN 0.804 nan 8.270 nan 0.000 0.449 38 Q N 4.516 124.258 119.800 -0.097 0.000 2.363 38 Q HA 0.258 4.598 4.340 -0.000 0.000 0.265 38 Q C -0.912 175.051 176.000 -0.061 0.000 1.032 38 Q CA -0.829 54.968 55.803 -0.012 0.000 0.746 38 Q CB 0.967 29.774 28.738 0.116 0.000 1.237 38 Q HN 0.472 nan 8.270 nan 0.000 0.475 39 K N 3.515 123.888 120.400 -0.045 0.000 2.397 39 K HA 0.049 4.369 4.320 -0.000 0.000 0.265 39 K C -1.908 174.687 176.600 -0.008 0.000 0.982 39 K CA -1.388 54.881 56.287 -0.030 0.000 0.931 39 K CB -0.006 32.487 32.500 -0.011 0.000 0.943 39 K HN 0.444 nan 8.250 nan 0.000 0.501 40 P HA -0.169 nan 4.420 nan 0.000 0.217 40 P C 0.653 177.962 177.300 0.014 0.000 1.148 40 P CA 1.417 64.524 63.100 0.013 0.000 0.828 40 P CB 0.296 32.003 31.700 0.012 0.000 0.783 41 E N -1.586 118.619 120.200 0.008 0.000 2.017 41 E HA 0.019 4.369 4.350 -0.000 0.000 0.193 41 E C 1.855 178.459 176.600 0.007 0.000 0.997 41 E CA 1.856 58.260 56.400 0.007 0.000 0.804 41 E CB -0.800 28.903 29.700 0.004 0.000 0.757 41 E HN 0.298 nan 8.360 nan 0.000 0.448 42 G N -0.611 108.191 108.800 0.003 0.000 3.465 42 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.219 42 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.219 42 G C 0.345 175.238 174.900 -0.011 0.000 0.984 42 G CA -0.083 45.016 45.100 -0.002 0.000 0.864 42 G HN 0.355 nan 8.290 nan 0.000 0.485 43 T N 0.234 114.783 114.554 -0.008 0.000 2.946 43 T HA 0.439 4.789 4.350 -0.000 0.000 0.312 43 T C 0.103 174.797 174.700 -0.009 0.000 1.066 43 T CA 0.210 62.304 62.100 -0.009 0.000 1.138 43 T CB 2.054 70.922 68.868 -0.000 0.000 1.014 43 T HN 0.756 nan 8.240 nan 0.000 0.544 44 V N 3.584 123.489 119.914 -0.015 0.000 2.448 44 V HA 0.596 4.716 4.120 -0.000 0.000 0.295 44 V C 0.177 176.297 176.094 0.044 0.000 1.025 44 V CA -0.830 61.468 62.300 -0.004 0.000 0.859 44 V CB 1.554 33.330 31.823 -0.079 0.000 0.988 44 V HN 1.047 nan 8.190 nan 0.000 0.431 45 K N 3.463 123.923 120.400 0.099 0.000 2.328 45 K HA 0.723 5.043 4.320 -0.000 0.000 0.246 45 K C -1.361 175.401 176.600 0.271 0.000 0.955 45 K CA -0.928 55.446 56.287 0.146 0.000 0.817 45 K CB 2.139 34.691 32.500 0.087 0.000 1.208 45 K HN 0.537 nan 8.250 nan 0.000 0.432 46 L N 5.354 126.750 121.223 0.288 0.000 2.260 46 L HA 0.264 4.604 4.340 -0.000 0.000 0.289 46 L C -0.164 176.811 176.870 0.175 0.000 1.057 46 L CA 0.126 55.113 54.840 0.245 0.000 0.811 46 L CB 0.610 42.740 42.059 0.119 0.000 1.184 46 L HN 0.839 nan 8.230 nan 0.000 0.429 47 L N 4.732 126.001 121.223 0.076 0.000 2.115 47 L HA 0.270 4.610 4.340 -0.000 0.000 0.200 47 L C 0.268 177.213 176.870 0.126 0.000 1.094 47 L CA 0.525 55.375 54.840 0.016 0.000 0.769 47 L CB -0.035 41.958 42.059 -0.110 0.000 0.931 47 L HN 0.476 nan 8.230 nan 0.000 0.455 48 I N -0.830 119.832 120.570 0.153 0.000 2.569 48 I HA 0.259 4.429 4.170 -0.000 0.000 0.296 48 I C -1.221 175.008 176.117 0.187 0.000 1.028 48 I CA -0.898 60.517 61.300 0.191 0.000 1.082 48 I CB 1.924 40.070 38.000 0.244 0.000 1.264 48 I HN 0.033 nan 8.210 nan 0.000 0.429 49 Y N 3.786 124.141 120.300 0.093 0.000 2.499 49 Y HA 0.533 5.083 4.550 -0.000 0.000 0.347 49 Y C -0.294 175.755 175.900 0.249 0.000 0.987 49 Y CA -1.688 56.453 58.100 0.068 0.000 1.044 49 Y CB 0.626 39.075 38.460 -0.019 0.000 1.245 49 Y HN 0.568 nan 8.280 nan 0.000 0.461 50 Y N 2.958 123.368 120.300 0.183 0.000 3.178 50 Y HA -0.330 4.220 4.550 0.000 0.000 0.200 50 Y C 0.831 176.756 175.900 0.042 0.000 1.427 50 Y CA 1.149 59.342 58.100 0.155 0.000 1.250 50 Y CB -1.832 36.729 38.460 0.168 0.000 1.421 50 Y HN 1.158 nan 8.280 nan 0.000 0.506 51 T N -2.008 112.563 114.554 0.029 0.000 12.940 51 T HA -0.302 4.048 4.350 -0.000 0.000 0.419 51 T C 0.455 175.216 174.700 0.102 0.000 1.444 51 T CA 2.840 64.992 62.100 0.086 0.000 2.373 51 T CB -1.513 67.380 68.868 0.042 0.000 2.821 51 T HN 1.697 nan 8.240 nan 0.000 0.696 52 S N 0.479 116.133 115.700 -0.077 0.000 2.569 52 S HA 0.646 5.116 4.470 -0.000 0.000 0.215 52 S C -0.657 173.862 174.600 -0.136 0.000 1.096 52 S CA -0.399 57.762 58.200 -0.064 0.000 1.183 52 S CB 1.297 64.454 63.200 -0.072 0.000 1.324 52 S HN 0.451 nan 8.310 nan 0.000 0.421 53 S N 1.848 117.384 115.700 -0.273 0.000 2.519 53 S HA 0.556 5.026 4.470 -0.000 0.000 0.309 53 S C -0.323 174.108 174.600 -0.281 0.000 1.100 53 S CA -0.697 57.255 58.200 -0.413 0.000 1.059 53 S CB 1.086 63.703 63.200 -0.972 0.000 1.008 53 S HN 0.592 nan 8.310 nan 0.000 0.478 54 L N 3.474 124.690 121.223 -0.012 0.000 2.349 54 L HA 0.307 4.647 4.340 -0.000 0.000 0.275 54 L C 0.810 177.880 176.870 0.334 0.000 1.115 54 L CA -0.435 54.490 54.840 0.140 0.000 0.820 54 L CB 0.468 42.598 42.059 0.119 0.000 1.135 54 L HN 0.687 nan 8.230 nan 0.000 0.445 55 H N 2.939 122.164 119.070 0.259 0.000 2.646 55 H HA 0.045 4.601 4.556 -0.000 0.000 0.325 55 H C 0.201 175.613 175.328 0.139 0.000 1.075 55 H CA -0.596 55.605 56.048 0.255 0.000 1.421 55 H CB 1.229 31.095 29.762 0.173 0.000 1.461 55 H HN 0.629 nan 8.280 nan 0.000 0.525 56 S N 2.963 118.602 115.700 -0.101 0.000 2.810 56 S HA -0.024 4.446 4.470 -0.000 0.000 0.329 56 S C 1.322 175.773 174.600 -0.249 0.000 1.231 56 S CA 1.293 59.395 58.200 -0.163 0.000 1.042 56 S CB -0.548 62.567 63.200 -0.142 0.000 0.756 56 S HN 1.078 nan 8.310 nan 0.000 0.504 57 G N 3.045 111.786 108.800 -0.097 0.000 2.279 57 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.223 57 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.223 57 G C 0.117 175.006 174.900 -0.018 0.000 1.015 57 G CA -0.084 44.974 45.100 -0.069 0.000 0.621 57 G HN 1.074 nan 8.290 nan 0.000 0.506 58 V N 3.493 123.404 119.914 -0.004 0.000 2.555 58 V HA 0.425 4.545 4.120 -0.000 0.000 0.286 58 V C -1.044 175.116 176.094 0.111 0.000 1.044 58 V CA -0.970 61.350 62.300 0.033 0.000 1.026 58 V CB 1.026 32.847 31.823 -0.003 0.000 0.981 58 V HN 0.237 nan 8.190 nan 0.000 0.480 59 P HA 0.087 nan 4.420 nan 0.000 0.269 59 P C 0.760 178.185 177.300 0.209 0.000 1.211 59 P CA 0.093 63.309 63.100 0.193 0.000 0.781 59 P CB 0.420 32.258 31.700 0.230 0.000 0.877 60 S N 0.754 116.522 115.700 0.112 0.000 2.474 60 S HA -0.131 4.339 4.470 -0.000 0.000 0.235 60 S C 1.325 175.945 174.600 0.034 0.000 0.997 60 S CA 0.768 59.012 58.200 0.073 0.000 0.949 60 S CB -0.564 62.657 63.200 0.035 0.000 0.766 60 S HN 0.539 nan 8.310 nan 0.000 0.517 61 R N 0.177 120.673 120.500 -0.006 0.000 2.343 61 R HA 0.145 4.485 4.340 -0.000 0.000 0.202 61 R C -0.673 175.414 176.300 -0.356 0.000 1.023 61 R CA 0.357 56.357 56.100 -0.167 0.000 1.084 61 R CB -0.573 29.596 30.300 -0.218 0.000 0.956 61 R HN 0.168 nan 8.270 nan 0.000 0.478 62 F N 1.213 121.137 119.950 -0.044 0.000 2.458 62 F HA 0.418 4.945 4.527 -0.000 0.000 0.336 62 F C -0.011 175.739 175.800 -0.083 0.000 1.114 62 F CA -0.545 57.412 58.000 -0.071 0.000 0.987 62 F CB 2.134 41.117 39.000 -0.028 0.000 1.130 62 F HN 0.116 nan 8.300 nan 0.000 0.458 63 S N 1.679 117.392 115.700 0.021 0.000 2.543 63 S HA 0.840 5.310 4.470 -0.000 0.000 0.273 63 S C -0.864 173.677 174.600 -0.099 0.000 1.152 63 S CA -0.779 57.402 58.200 -0.032 0.000 0.910 63 S CB 1.401 64.565 63.200 -0.059 0.000 1.105 63 S HN 0.944 nan 8.310 nan 0.000 0.465 64 G N 0.839 109.604 108.800 -0.060 0.000 2.473 64 G HA2 0.829 4.789 3.960 -0.000 0.000 0.321 64 G HA3 0.829 4.789 3.960 -0.000 0.000 0.321 64 G C -0.591 174.315 174.900 0.010 0.000 1.200 64 G CA -0.467 44.611 45.100 -0.035 0.000 0.963 64 G HN 1.807 nan 8.290 nan 0.000 0.483 65 S N -1.337 114.398 115.700 0.059 0.000 2.611 65 S HA 0.933 5.403 4.470 -0.000 0.000 0.268 65 S C -0.279 174.323 174.600 0.002 0.000 1.156 65 S CA -0.003 58.196 58.200 -0.002 0.000 0.817 65 S CB 1.598 64.766 63.200 -0.055 0.000 1.122 65 S HN 2.590 nan 8.310 nan 0.000 0.466 66 G N -0.311 108.377 108.800 -0.186 0.000 2.339 66 G HA2 0.481 4.441 3.960 -0.000 0.000 0.381 66 G HA3 0.481 4.441 3.960 -0.000 0.000 0.381 66 G C -0.881 173.542 174.900 -0.794 0.000 1.400 66 G CA 0.001 44.794 45.100 -0.511 0.000 1.002 66 G HN 1.814 nan 8.290 nan 0.000 0.633 67 S N -1.366 113.712 115.700 -1.037 0.000 2.565 67 S HA 0.739 5.209 4.470 -0.000 0.000 0.274 67 S C 1.073 175.407 174.600 -0.443 0.000 1.144 67 S CA 1.296 59.096 58.200 -0.667 0.000 0.849 67 S CB 0.944 63.951 63.200 -0.322 0.000 1.103 67 S HN 2.933 nan 8.310 nan 0.000 0.455 68 G N 2.951 111.666 108.800 -0.142 0.000 3.581 68 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.336 68 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.336 68 G C 0.960 175.941 174.900 0.136 0.000 1.259 68 G CA 1.536 46.633 45.100 -0.004 0.000 1.001 68 G HN 1.282 nan 8.290 nan 0.000 0.662 69 T N 0.804 115.400 114.554 0.071 0.000 2.964 69 T HA 0.304 4.654 4.350 -0.000 0.000 0.249 69 T C -0.103 174.724 174.700 0.211 0.000 1.000 69 T CA 0.777 62.971 62.100 0.157 0.000 0.992 69 T CB 0.364 69.275 68.868 0.072 0.000 1.087 69 T HN 0.474 nan 8.240 nan 0.000 0.489 70 D N 1.176 121.592 120.400 0.027 0.000 2.233 70 D HA 0.494 5.134 4.640 -0.000 0.000 0.240 70 D C -1.163 175.048 176.300 -0.149 0.000 1.074 70 D CA -0.186 53.834 54.000 0.034 0.000 0.838 70 D CB 0.994 41.781 40.800 -0.021 0.000 1.124 70 D HN 0.227 nan 8.370 nan 0.000 0.475 71 Y N 0.040 120.383 120.300 0.072 0.000 2.512 71 Y HA 0.463 5.013 4.550 -0.000 0.000 0.348 71 Y C 0.193 176.252 175.900 0.264 0.000 0.990 71 Y CA -0.895 57.292 58.100 0.145 0.000 1.033 71 Y CB 2.167 40.707 38.460 0.133 0.000 1.259 71 Y HN 0.251 nan 8.280 nan 0.000 0.461 72 S N 2.349 118.279 115.700 0.382 0.000 2.548 72 S HA 0.723 5.193 4.470 -0.000 0.000 0.276 72 S C -1.920 172.632 174.600 -0.081 0.000 1.129 72 S CA -0.766 57.548 58.200 0.191 0.000 0.931 72 S CB 1.856 65.078 63.200 0.037 0.000 1.068 72 S HN 0.575 nan 8.310 nan 0.000 0.480 73 L N 2.235 123.152 121.223 -0.510 0.000 2.307 73 L HA 0.774 5.114 4.340 -0.000 0.000 0.284 73 L C -0.659 175.922 176.870 -0.481 0.000 1.023 73 L CA 0.329 54.649 54.840 -0.866 0.000 0.810 73 L CB 1.709 42.766 42.059 -1.670 0.000 1.231 73 L HN 0.930 nan 8.230 nan 0.000 0.423 74 T N 6.621 120.957 114.554 -0.364 0.000 2.847 74 T HA 0.534 4.884 4.350 -0.000 0.000 0.291 74 T C -0.228 174.272 174.700 -0.333 0.000 0.998 74 T CA -0.107 61.820 62.100 -0.289 0.000 0.967 74 T CB 0.481 69.228 68.868 -0.202 0.000 0.954 74 T HN 0.417 nan 8.240 nan 0.000 0.441 75 I N 3.470 123.799 120.570 -0.403 0.000 2.291 75 I HA 0.160 4.330 4.170 -0.000 0.000 0.290 75 I C 1.848 177.740 176.117 -0.376 0.000 1.050 75 I CA -0.504 60.453 61.300 -0.572 0.000 1.245 75 I CB 1.193 38.826 38.000 -0.611 0.000 1.405 75 I HN 0.737 nan 8.210 nan 0.000 0.478 76 S N 5.547 121.049 115.700 -0.331 0.000 2.392 76 S HA -0.200 4.269 4.470 -0.000 0.000 0.225 76 S C 0.706 175.199 174.600 -0.179 0.000 1.041 76 S CA 1.139 59.211 58.200 -0.213 0.000 1.100 76 S CB -0.432 62.664 63.200 -0.173 0.000 1.029 76 S HN 0.784 nan 8.310 nan 0.000 0.424 77 N N 1.439 120.031 118.700 -0.180 0.000 2.531 77 N HA 0.367 5.107 4.740 -0.000 0.000 0.268 77 N C -0.902 174.532 175.510 -0.126 0.000 1.023 77 N CA -0.524 52.450 53.050 -0.127 0.000 0.896 77 N CB 1.267 39.701 38.487 -0.088 0.000 1.233 77 N HN 0.353 nan 8.380 nan 0.000 0.512 78 L N 1.193 122.352 121.223 -0.107 0.000 2.543 78 L HA -0.005 4.335 4.340 -0.000 0.000 0.285 78 L C 0.757 177.605 176.870 -0.036 0.000 1.236 78 L CA 0.741 55.538 54.840 -0.073 0.000 0.871 78 L CB 0.133 42.167 42.059 -0.041 0.000 1.121 78 L HN 0.487 nan 8.230 nan 0.000 0.501 79 E N 3.214 123.410 120.200 -0.006 0.000 2.320 79 E HA 0.297 4.646 4.350 -0.000 0.000 0.264 79 E C -1.827 174.795 176.600 0.037 0.000 0.923 79 E CA -1.862 54.548 56.400 0.016 0.000 0.796 79 E CB 1.511 31.231 29.700 0.033 0.000 1.262 79 E HN 0.226 nan 8.360 nan 0.000 0.428 80 P HA -0.172 nan 4.420 nan 0.000 0.216 80 P C 0.561 177.893 177.300 0.054 0.000 1.150 80 P CA 1.504 64.624 63.100 0.034 0.000 0.843 80 P CB 0.428 32.141 31.700 0.022 0.000 0.787 81 E N -0.479 119.763 120.200 0.070 0.000 2.047 81 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 81 E C 1.732 178.412 176.600 0.133 0.000 0.987 81 E CA 1.202 57.655 56.400 0.087 0.000 0.799 81 E CB -1.255 28.502 29.700 0.094 0.000 0.752 81 E HN 0.254 nan 8.360 nan 0.000 0.449 82 D N 0.904 121.417 120.400 0.188 0.000 2.157 82 D HA -0.173 4.467 4.640 -0.000 0.000 0.191 82 D C 0.492 176.964 176.300 0.287 0.000 1.004 82 D CA 0.812 54.995 54.000 0.305 0.000 0.854 82 D CB -0.365 40.565 40.800 0.218 0.000 0.936 82 D HN 0.167 nan 8.370 nan 0.000 0.446 83 I N 1.464 122.139 120.570 0.174 0.000 3.138 83 I HA 0.059 4.229 4.170 -0.000 0.000 0.286 83 I C 0.750 176.948 176.117 0.136 0.000 1.194 83 I CA 0.450 61.842 61.300 0.153 0.000 1.392 83 I CB -1.709 36.344 38.000 0.089 0.000 1.476 83 I HN -0.035 nan 8.210 nan 0.000 0.579 84 A N 5.610 128.536 122.820 0.175 0.000 2.594 84 A HA 0.735 5.055 4.320 -0.000 0.000 0.307 84 A C -0.374 177.200 177.584 -0.018 0.000 1.203 84 A CA -0.518 51.527 52.037 0.014 0.000 0.644 84 A CB 1.139 20.051 19.000 -0.147 0.000 1.349 84 A HN 0.397 nan 8.150 nan 0.000 0.510 85 T N 0.938 115.396 114.554 -0.161 0.000 2.795 85 T HA 0.610 4.960 4.350 -0.000 0.000 0.282 85 T C -1.490 172.981 174.700 -0.382 0.000 0.980 85 T CA 0.410 62.414 62.100 -0.160 0.000 1.012 85 T CB 0.184 68.985 68.868 -0.113 0.000 0.936 85 T HN 0.323 nan 8.240 nan 0.000 0.457 86 Y N 1.717 121.924 120.300 -0.157 0.000 2.352 86 Y HA 0.527 5.077 4.550 -0.000 0.000 0.339 86 Y C -0.499 175.320 175.900 -0.136 0.000 0.992 86 Y CA -1.024 57.061 58.100 -0.025 0.000 1.100 86 Y CB 1.242 39.765 38.460 0.106 0.000 1.192 86 Y HN 0.597 nan 8.280 nan 0.000 0.458 87 Y N 1.747 122.302 120.300 0.424 0.000 2.393 87 Y HA 0.540 5.090 4.550 -0.000 0.000 0.341 87 Y C -0.145 175.956 175.900 0.334 0.000 0.988 87 Y CA -1.219 57.090 58.100 0.349 0.000 1.078 87 Y CB 1.539 40.117 38.460 0.196 0.000 1.203 87 Y HN 0.717 nan 8.280 nan 0.000 0.453 88 c N 2.584 121.331 118.600 0.246 0.000 2.351 88 c HA 0.709 5.279 4.570 -0.000 0.000 0.326 88 c C -0.707 173.393 174.090 0.017 0.000 1.272 88 c CA -0.680 55.462 56.329 -0.312 0.000 1.650 88 c CB 1.046 42.991 42.510 -0.941 0.000 2.257 88 c HN 0.846 nan 8.230 nan 0.000 0.505 89 Q N 3.006 122.766 119.800 -0.067 0.000 2.356 89 Q HA 0.412 4.752 4.340 -0.000 0.000 0.270 89 Q C -1.399 174.442 176.000 -0.266 0.000 1.058 89 Q CA -0.017 55.725 55.803 -0.100 0.000 0.802 89 Q CB 2.183 30.958 28.738 0.061 0.000 1.303 89 Q HN 0.961 nan 8.270 nan 0.000 0.444 90 Q N 3.766 123.379 119.800 -0.312 0.000 2.312 90 Q HA 0.184 4.524 4.340 -0.000 0.000 0.263 90 Q C -1.613 174.173 176.000 -0.357 0.000 0.995 90 Q CA -0.409 55.211 55.803 -0.305 0.000 0.853 90 Q CB 0.950 29.527 28.738 -0.269 0.000 1.300 90 Q HN 0.805 nan 8.270 nan 0.000 0.448 91 Y N 1.235 121.236 120.300 -0.498 0.000 2.666 91 Y HA 0.380 4.930 4.550 -0.000 0.000 0.264 91 Y C 0.284 175.998 175.900 -0.310 0.000 1.054 91 Y CA -0.087 57.615 58.100 -0.664 0.000 1.121 91 Y CB 0.166 37.978 38.460 -1.080 0.000 1.190 91 Y HN 0.504 nan 8.280 nan 0.000 0.587 92 S N -0.200 115.270 115.700 -0.383 0.000 2.575 92 S HA 0.277 4.747 4.470 -0.000 0.000 0.215 92 S C 0.223 174.741 174.600 -0.136 0.000 0.966 92 S CA -0.181 57.842 58.200 -0.294 0.000 0.911 92 S CB 0.092 63.251 63.200 -0.070 0.000 0.780 92 S HN 0.493 nan 8.310 nan 0.000 0.514 93 K N -0.076 120.268 120.400 -0.094 0.000 2.600 93 K HA 0.342 4.662 4.320 -0.000 0.000 0.262 93 K C -1.932 174.662 176.600 -0.010 0.000 0.935 93 K CA -0.582 55.693 56.287 -0.020 0.000 0.866 93 K CB 0.703 33.208 32.500 0.008 0.000 1.354 93 K HN 0.106 nan 8.250 nan 0.000 0.419 94 F N 4.005 123.997 119.950 0.071 0.000 2.389 94 F HA 0.357 4.884 4.527 -0.000 0.000 0.337 94 F C -1.293 174.502 175.800 -0.008 0.000 1.112 94 F CA -1.183 56.802 58.000 -0.025 0.000 1.192 94 F CB 0.680 39.575 39.000 -0.175 0.000 1.185 94 F HN 0.359 nan 8.300 nan 0.000 0.552 95 P HA 0.004 nan 4.420 nan 0.000 0.278 95 P C -0.979 176.415 177.300 0.157 0.000 1.238 95 P CA -0.453 62.748 63.100 0.168 0.000 0.794 95 P CB 0.613 32.374 31.700 0.102 0.000 0.955 96 W N 1.405 122.648 121.300 -0.095 0.000 2.181 96 W HA 0.214 4.874 4.660 -0.000 0.000 0.335 96 W C 0.362 176.712 176.519 -0.281 0.000 1.310 96 W CA 0.305 57.488 57.345 -0.270 0.000 1.226 96 W CB -0.276 28.994 29.460 -0.316 0.000 1.155 96 W HN 0.219 nan 8.180 nan 0.000 0.565 97 T N 3.867 118.345 114.554 -0.127 0.000 2.893 97 T HA 0.596 4.945 4.350 -0.000 0.000 0.291 97 T C -1.018 173.521 174.700 -0.268 0.000 1.028 97 T CA -0.553 61.460 62.100 -0.144 0.000 0.995 97 T CB 1.368 70.219 68.868 -0.028 0.000 1.051 97 T HN -0.072 nan 8.240 nan 0.000 0.470 98 F N 0.664 120.644 119.950 0.049 0.000 2.523 98 F HA 0.667 5.194 4.527 -0.000 0.000 0.329 98 F C 1.305 177.159 175.800 0.089 0.000 1.061 98 F CA -0.608 57.428 58.000 0.060 0.000 0.967 98 F CB 0.968 39.990 39.000 0.038 0.000 1.218 98 F HN 0.763 nan 8.300 nan 0.000 0.480 99 G N 0.255 109.265 108.800 0.351 0.000 2.418 99 G HA2 0.328 4.288 3.960 -0.000 0.000 0.276 99 G HA3 0.328 4.288 3.960 -0.000 0.000 0.276 99 G C 0.986 176.067 174.900 0.301 0.000 1.442 99 G CA -0.022 45.229 45.100 0.251 0.000 1.066 99 G HN 0.914 nan 8.290 nan 0.000 0.553 100 G N -1.878 107.060 108.800 0.230 0.000 3.126 100 G HA2 0.526 4.486 3.960 -0.000 0.000 0.224 100 G HA3 0.526 4.486 3.960 -0.000 0.000 0.224 100 G C 0.813 175.829 174.900 0.193 0.000 1.142 100 G CA 0.837 46.062 45.100 0.208 0.000 0.759 100 G HN 1.962 nan 8.290 nan 0.000 0.550 101 G N -0.795 108.055 108.800 0.084 0.000 2.862 101 G HA2 0.085 4.045 3.960 -0.000 0.000 0.686 101 G HA3 0.085 4.045 3.960 -0.000 0.000 0.686 101 G C -0.506 174.315 174.900 -0.133 0.000 1.134 101 G CA -0.273 44.609 45.100 -0.363 0.000 0.791 101 G HN 0.609 nan 8.290 nan 0.000 0.592 102 T N 3.410 117.893 114.554 -0.119 0.000 2.892 102 T HA 0.451 4.800 4.350 -0.000 0.000 0.311 102 T C 0.318 175.050 174.700 0.053 0.000 1.033 102 T CA -0.717 61.395 62.100 0.021 0.000 0.991 102 T CB 1.014 69.936 68.868 0.091 0.000 0.981 102 T HN 0.656 nan 8.240 nan 0.000 0.457 103 K N 2.379 122.805 120.400 0.043 0.000 2.339 103 K HA 0.357 4.677 4.320 -0.000 0.000 0.286 103 K C -0.479 176.194 176.600 0.121 0.000 1.050 103 K CA -0.745 55.587 56.287 0.076 0.000 0.956 103 K CB 0.735 33.279 32.500 0.073 0.000 0.990 103 K HN 0.260 nan 8.250 nan 0.000 0.475 104 L N 3.495 124.818 121.223 0.166 0.000 2.265 104 L HA 0.247 4.587 4.340 -0.000 0.000 0.289 104 L C -0.313 176.643 176.870 0.144 0.000 1.033 104 L CA 0.016 54.955 54.840 0.163 0.000 0.814 104 L CB 0.813 43.015 42.059 0.238 0.000 1.203 104 L HN 0.554 nan 8.230 nan 0.000 0.423 105 E N 3.405 123.690 120.200 0.142 0.000 2.601 105 E HA 0.586 4.936 4.350 -0.000 0.000 0.250 105 E C -0.936 175.743 176.600 0.133 0.000 1.099 105 E CA -0.424 56.072 56.400 0.160 0.000 0.968 105 E CB 1.180 31.030 29.700 0.250 0.000 1.290 105 E HN 0.529 nan 8.360 nan 0.000 0.505 106 I N 1.419 122.070 120.570 0.135 0.000 2.382 106 I HA 0.260 4.429 4.170 -0.000 0.000 0.286 106 I C -0.589 175.580 176.117 0.087 0.000 1.002 106 I CA -1.081 60.264 61.300 0.074 0.000 1.135 106 I CB 1.506 39.513 38.000 0.011 0.000 1.288 106 I HN 0.193 nan 8.210 nan 0.000 0.448 107 K N 6.941 127.388 120.400 0.079 0.000 2.412 107 K HA 0.251 4.571 4.320 -0.000 0.000 0.281 107 K C -0.456 176.051 176.600 -0.155 0.000 1.027 107 K CA 0.301 56.636 56.287 0.080 0.000 0.989 107 K CB 0.540 33.095 32.500 0.092 0.000 0.935 107 K HN 0.586 nan 8.250 nan 0.000 0.475 108 R N 2.471 122.669 120.500 -0.503 0.000 2.836 108 R HA 0.653 4.993 4.340 -0.000 0.000 0.269 108 R C -1.155 174.934 176.300 -0.351 0.000 1.010 108 R CA -0.871 54.889 56.100 -0.566 0.000 0.930 108 R CB 1.453 31.238 30.300 -0.858 0.000 1.218 108 R HN 0.702 nan 8.270 nan 0.000 0.473 109 A N 2.009 124.733 122.820 -0.159 0.000 2.462 109 A HA 0.189 4.509 4.320 -0.000 0.000 0.243 109 A C -0.620 177.019 177.584 0.092 0.000 1.076 109 A CA -0.212 51.824 52.037 -0.001 0.000 0.773 109 A CB 0.079 19.083 19.000 0.006 0.000 1.010 109 A HN 0.741 nan 8.150 nan 0.000 0.493 110 D N 0.189 120.726 120.400 0.228 0.000 2.364 110 D HA 0.445 5.085 4.640 -0.000 0.000 0.236 110 D C 0.245 176.709 176.300 0.273 0.000 1.221 110 D CA 1.652 55.861 54.000 0.349 0.000 0.891 110 D CB 0.549 41.507 40.800 0.263 0.000 1.190 110 D HN 0.878 nan 8.370 nan 0.000 0.449 111 A N -0.242 122.788 122.820 0.350 0.000 2.594 111 A HA 0.686 5.006 4.320 -0.000 0.000 0.296 111 A C -1.035 176.716 177.584 0.279 0.000 1.061 111 A CA -0.461 51.731 52.037 0.259 0.000 0.689 111 A CB 1.257 20.389 19.000 0.219 0.000 1.280 111 A HN 0.573 nan 8.150 nan 0.000 0.406 112 A N 2.072 125.007 122.820 0.192 0.000 2.279 112 A HA 0.883 5.203 4.320 -0.000 0.000 0.303 112 A C -2.523 175.107 177.584 0.076 0.000 1.108 112 A CA -1.716 50.400 52.037 0.132 0.000 0.830 112 A CB 0.117 19.188 19.000 0.118 0.000 1.106 112 A HN 0.589 nan 8.150 nan 0.000 0.493 113 P HA 0.165 nan 4.420 nan 0.000 0.281 113 P C -0.580 176.756 177.300 0.059 0.000 1.286 113 P CA 0.114 63.229 63.100 0.024 0.000 0.772 113 P CB 0.430 31.970 31.700 -0.265 0.000 0.862 114 T N 3.484 118.106 114.554 0.113 0.000 2.848 114 T HA 0.144 4.494 4.350 -0.000 0.000 0.283 114 T C 0.664 175.421 174.700 0.094 0.000 0.919 114 T CA -0.115 62.037 62.100 0.086 0.000 1.071 114 T CB -0.425 68.495 68.868 0.085 0.000 0.912 114 T HN 0.136 nan 8.240 nan 0.000 0.570 115 V N 4.118 124.064 119.914 0.053 0.000 2.488 115 V HA 0.332 4.452 4.120 -0.000 0.000 0.277 115 V C 0.425 176.543 176.094 0.039 0.000 1.046 115 V CA -0.325 62.001 62.300 0.043 0.000 0.986 115 V CB 0.880 32.692 31.823 -0.019 0.000 0.989 115 V HN 0.860 nan 8.190 nan 0.000 0.475 116 S N 5.557 121.311 115.700 0.090 0.000 2.538 116 S HA 0.721 5.191 4.470 -0.000 0.000 0.288 116 S C -0.554 174.032 174.600 -0.024 0.000 1.108 116 S CA -0.472 57.738 58.200 0.017 0.000 0.971 116 S CB 2.118 65.406 63.200 0.148 0.000 1.041 116 S HN 0.672 nan 8.310 nan 0.000 0.483 117 I N 2.044 122.466 120.570 -0.247 0.000 2.740 117 I HA 0.712 4.882 4.170 -0.000 0.000 0.303 117 I C -1.951 173.885 176.117 -0.468 0.000 1.044 117 I CA -1.183 60.035 61.300 -0.137 0.000 1.064 117 I CB 1.298 39.315 38.000 0.028 0.000 1.249 117 I HN 0.596 nan 8.210 nan 0.000 0.433 118 F N 5.653 125.597 119.950 -0.011 0.000 2.557 118 F HA 0.503 5.030 4.527 -0.000 0.000 0.316 118 F C -2.364 173.226 175.800 -0.351 0.000 1.141 118 F CA -2.081 55.832 58.000 -0.146 0.000 0.922 118 F CB 1.512 40.480 39.000 -0.052 0.000 1.194 118 F HN 0.219 nan 8.300 nan 0.000 0.443 119 P HA 0.171 nan 4.420 nan 0.000 0.271 119 P C -2.568 174.545 177.300 -0.312 0.000 1.216 119 P CA -1.145 61.519 63.100 -0.727 0.000 0.776 119 P CB 0.125 31.386 31.700 -0.731 0.000 0.881 120 P HA -0.050 nan 4.420 nan 0.000 0.256 120 P C 0.392 177.565 177.300 -0.212 0.000 1.173 120 P CA 0.667 63.559 63.100 -0.348 0.000 0.768 120 P CB 0.085 31.389 31.700 -0.660 0.000 0.758 121 S N 2.858 118.473 115.700 -0.142 0.000 2.553 121 S HA -0.084 4.386 4.470 -0.000 0.000 0.271 121 S C 1.798 176.355 174.600 -0.072 0.000 1.362 121 S CA 0.469 58.617 58.200 -0.087 0.000 1.010 121 S CB 0.196 63.350 63.200 -0.075 0.000 0.865 121 S HN 0.472 nan 8.310 nan 0.000 0.543 122 S N 1.631 117.309 115.700 -0.037 0.000 2.355 122 S HA -0.082 4.388 4.470 -0.000 0.000 0.222 122 S C 1.587 176.175 174.600 -0.021 0.000 1.031 122 S CA 1.695 59.885 58.200 -0.016 0.000 0.993 122 S CB -0.686 62.514 63.200 -0.000 0.000 0.859 122 S HN 0.765 nan 8.310 nan 0.000 0.453 123 E N 1.281 121.465 120.200 -0.027 0.000 2.085 123 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 123 E C 2.127 178.706 176.600 -0.035 0.000 0.994 123 E CA 1.503 57.887 56.400 -0.027 0.000 0.801 123 E CB -0.386 29.297 29.700 -0.029 0.000 0.743 123 E HN 0.696 nan 8.360 nan 0.000 0.453 124 Q N 0.200 119.967 119.800 -0.055 0.000 2.084 124 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 124 Q C 2.020 177.983 176.000 -0.062 0.000 0.978 124 Q CA 1.186 56.948 55.803 -0.069 0.000 0.844 124 Q CB -0.097 28.579 28.738 -0.103 0.000 0.898 124 Q HN 0.314 nan 8.270 nan 0.000 0.426 125 L N 0.013 121.200 121.223 -0.060 0.000 2.201 125 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 125 L C 2.287 179.157 176.870 0.000 0.000 1.105 125 L CA 1.300 56.123 54.840 -0.028 0.000 0.775 125 L CB -0.458 41.600 42.059 -0.002 0.000 0.913 125 L HN 0.284 nan 8.230 nan 0.000 0.440 126 T N -1.334 113.217 114.554 -0.005 0.000 2.867 126 T HA -0.110 4.240 4.350 -0.000 0.000 0.268 126 T C 2.137 176.836 174.700 -0.001 0.000 1.057 126 T CA 1.411 63.512 62.100 0.002 0.000 1.136 126 T CB 0.002 68.869 68.868 -0.001 0.000 0.874 126 T HN 0.268 nan 8.240 nan 0.000 0.466 127 S N 0.103 115.797 115.700 -0.010 0.000 2.377 127 S HA 0.273 4.743 4.470 -0.000 0.000 0.223 127 S C 1.857 176.454 174.600 -0.005 0.000 1.030 127 S CA 0.990 59.184 58.200 -0.010 0.000 0.970 127 S CB -0.048 63.141 63.200 -0.019 0.000 0.830 127 S HN 0.730 nan 8.310 nan 0.000 0.473 128 G N 0.135 108.932 108.800 -0.005 0.000 2.276 128 G HA2 0.137 4.097 3.960 -0.000 0.000 0.177 128 G HA3 0.137 4.097 3.960 -0.000 0.000 0.177 128 G C 0.026 174.925 174.900 -0.003 0.000 1.017 128 G CA -0.368 44.735 45.100 0.005 0.000 0.750 128 G HN 0.786 nan 8.290 nan 0.000 0.506 129 G N -0.892 107.892 108.800 -0.026 0.000 2.685 129 G HA2 0.988 4.948 3.960 -0.000 0.000 0.298 129 G HA3 0.988 4.948 3.960 -0.000 0.000 0.298 129 G C -0.581 174.260 174.900 -0.098 0.000 1.277 129 G CA -0.300 44.770 45.100 -0.049 0.000 0.986 129 G HN 1.650 nan 8.290 nan 0.000 0.487 130 A N -0.086 122.649 122.820 -0.141 0.000 2.500 130 A HA 0.699 5.019 4.320 -0.000 0.000 0.288 130 A C -0.620 176.802 177.584 -0.271 0.000 1.045 130 A CA -0.415 51.453 52.037 -0.281 0.000 0.830 130 A CB 1.121 19.886 19.000 -0.392 0.000 1.337 130 A HN 0.966 nan 8.150 nan 0.000 0.400 131 S N 0.715 116.249 115.700 -0.277 0.000 2.500 131 S HA 0.642 5.112 4.470 -0.000 0.000 0.301 131 S C -0.520 173.937 174.600 -0.239 0.000 1.092 131 S CA -0.594 57.463 58.200 -0.239 0.000 1.030 131 S CB 1.792 64.883 63.200 -0.180 0.000 1.031 131 S HN 0.790 nan 8.310 nan 0.000 0.483 132 V N 3.718 123.500 119.914 -0.219 0.000 2.311 132 V HA 0.337 4.457 4.120 -0.000 0.000 0.275 132 V C -0.127 176.006 176.094 0.065 0.000 1.022 132 V CA -0.600 61.672 62.300 -0.047 0.000 0.830 132 V CB 1.133 33.010 31.823 0.091 0.000 1.012 132 V HN 0.719 nan 8.190 nan 0.000 0.452 133 V N 3.798 123.763 119.914 0.084 0.000 2.686 133 V HA 0.384 4.504 4.120 -0.000 0.000 0.295 133 V C 0.165 176.341 176.094 0.136 0.000 1.057 133 V CA -0.371 61.934 62.300 0.007 0.000 1.012 133 V CB 1.593 33.300 31.823 -0.194 0.000 1.006 133 V HN 0.968 nan 8.190 nan 0.000 0.477 134 c N 6.120 124.703 118.600 -0.028 0.000 2.660 134 c HA 0.585 5.155 4.570 -0.000 0.000 0.336 134 c C -0.628 173.360 174.090 -0.169 0.000 1.058 134 c CA -0.868 55.449 56.329 -0.021 0.000 1.368 134 c CB -0.833 41.666 42.510 -0.019 0.000 1.884 134 c HN 0.669 nan 8.230 nan 0.000 0.454 135 F N 5.037 125.097 119.950 0.183 0.000 2.412 135 F HA 0.591 5.118 4.527 -0.000 0.000 0.348 135 F C 0.289 176.146 175.800 0.095 0.000 1.102 135 F CA -0.520 57.560 58.000 0.133 0.000 1.196 135 F CB 0.964 40.065 39.000 0.167 0.000 1.144 135 F HN 0.283 nan 8.300 nan 0.000 0.541 136 L N 4.702 126.099 121.223 0.290 0.000 2.457 136 L HA 0.342 4.682 4.340 -0.000 0.000 0.252 136 L C -0.638 176.457 176.870 0.375 0.000 1.132 136 L CA -0.373 54.609 54.840 0.236 0.000 0.938 136 L CB 0.072 42.204 42.059 0.122 0.000 1.246 136 L HN 0.444 nan 8.230 nan 0.000 0.476 137 N N 2.465 121.340 118.700 0.292 0.000 2.509 137 N HA 0.311 5.051 4.740 -0.000 0.000 0.287 137 N C -0.165 175.471 175.510 0.210 0.000 1.121 137 N CA -0.432 52.752 53.050 0.223 0.000 0.977 137 N CB 1.039 39.595 38.487 0.115 0.000 1.167 137 N HN 0.356 nan 8.380 nan 0.000 0.476 138 N N 0.710 119.448 118.700 0.063 0.000 2.614 138 N HA -0.209 4.531 4.740 -0.000 0.000 0.276 138 N C -1.163 174.412 175.510 0.108 0.000 1.119 138 N CA 0.721 53.771 53.050 -0.000 0.000 0.742 138 N CB -1.144 37.360 38.487 0.028 0.000 0.900 138 N HN 0.443 nan 8.380 nan 0.000 0.549 139 F N -0.574 119.438 119.950 0.102 0.000 2.640 139 F HA 0.817 5.344 4.527 -0.000 0.000 0.324 139 F C -0.854 175.120 175.800 0.290 0.000 1.077 139 F CA -1.372 56.671 58.000 0.071 0.000 0.965 139 F CB 1.166 40.040 39.000 -0.210 0.000 1.351 139 F HN 0.046 nan 8.300 nan 0.000 0.487 140 Y N 2.188 122.754 120.300 0.443 0.000 2.479 140 Y HA 0.602 5.152 4.550 -0.000 0.000 0.338 140 Y C -2.909 173.304 175.900 0.522 0.000 1.055 140 Y CA -2.157 56.209 58.100 0.444 0.000 1.023 140 Y CB 2.687 41.317 38.460 0.284 0.000 1.287 140 Y HN 0.533 nan 8.280 nan 0.000 0.447 141 P HA 0.198 nan 4.420 nan 0.000 0.317 141 P C -0.331 176.921 177.300 -0.079 0.000 1.307 141 P CA -0.124 62.577 63.100 -0.665 0.000 0.749 141 P CB 1.328 32.576 31.700 -0.753 0.000 1.377 142 K N -0.828 119.257 120.400 -0.525 0.000 2.057 142 K HA -0.074 4.245 4.320 -0.000 0.000 0.207 142 K C 0.072 176.708 176.600 0.059 0.000 1.049 142 K CA 1.100 57.112 56.287 -0.459 0.000 0.931 142 K CB -1.194 30.735 32.500 -0.953 0.000 0.714 142 K HN 0.248 nan 8.250 nan 0.000 0.440 143 D N 1.833 122.213 120.400 -0.034 0.000 2.570 143 D HA 0.039 4.679 4.640 -0.000 0.000 0.243 143 D C -0.130 176.230 176.300 0.099 0.000 1.171 143 D CA 0.952 54.959 54.000 0.012 0.000 0.879 143 D CB 0.400 41.167 40.800 -0.055 0.000 1.143 143 D HN 0.309 nan 8.370 nan 0.000 0.511 144 I N 1.764 122.397 120.570 0.105 0.000 2.908 144 I HA 0.210 4.380 4.170 -0.000 0.000 0.300 144 I C -1.450 174.724 176.117 0.095 0.000 1.385 144 I CA -0.759 60.582 61.300 0.067 0.000 1.004 144 I CB 2.071 39.999 38.000 -0.119 0.000 1.309 144 I HN 0.067 nan 8.210 nan 0.000 0.449 145 N N 3.396 122.124 118.700 0.046 0.000 2.265 145 N HA 0.795 5.535 4.740 -0.000 0.000 0.300 145 N C -1.672 173.854 175.510 0.027 0.000 1.148 145 N CA -0.414 52.676 53.050 0.066 0.000 0.772 145 N CB 2.662 41.174 38.487 0.042 0.000 1.434 145 N HN 0.211 nan 8.380 nan 0.000 0.481 146 V N 0.509 120.454 119.914 0.052 0.000 2.925 146 V HA 0.558 4.677 4.120 -0.000 0.000 0.311 146 V C -0.748 175.357 176.094 0.019 0.000 1.104 146 V CA -0.761 61.534 62.300 -0.009 0.000 0.954 146 V CB 2.250 34.067 31.823 -0.009 0.000 1.022 146 V HN 0.572 nan 8.190 nan 0.000 0.427 147 K N 2.341 122.698 120.400 -0.072 0.000 2.513 147 K HA 0.474 4.794 4.320 -0.000 0.000 0.251 147 K C -2.086 174.450 176.600 -0.106 0.000 0.939 147 K CA -0.536 55.748 56.287 -0.005 0.000 0.793 147 K CB 1.733 34.229 32.500 -0.007 0.000 1.241 147 K HN 0.590 nan 8.250 nan 0.000 0.431 148 W N 2.896 124.202 121.300 0.010 0.000 2.512 148 W HA 0.454 5.114 4.660 -0.000 0.000 0.335 148 W C -0.376 176.140 176.519 -0.005 0.000 1.088 148 W CA -0.382 56.971 57.345 0.014 0.000 1.236 148 W CB 1.484 30.962 29.460 0.030 0.000 1.307 148 W HN 0.294 nan 8.180 nan 0.000 0.567 149 K N 4.105 124.616 120.400 0.185 0.000 2.601 149 K HA 0.406 4.726 4.320 -0.000 0.000 0.249 149 K C -0.937 175.666 176.600 0.005 0.000 0.966 149 K CA -0.756 55.567 56.287 0.060 0.000 0.827 149 K CB 1.643 34.136 32.500 -0.012 0.000 1.178 149 K HN 0.456 nan 8.250 nan 0.000 0.437 150 I N -0.727 119.790 120.570 -0.088 0.000 2.336 150 I HA 0.400 4.570 4.170 -0.000 0.000 0.292 150 I C -0.739 175.161 176.117 -0.362 0.000 0.991 150 I CA -0.510 60.590 61.300 -0.332 0.000 1.227 150 I CB 1.147 38.878 38.000 -0.447 0.000 1.366 150 I HN 0.560 nan 8.210 nan 0.000 0.466 151 D N 5.155 125.320 120.400 -0.393 0.000 2.692 151 D HA -0.165 4.475 4.640 -0.000 0.000 0.233 151 D C 1.084 177.307 176.300 -0.129 0.000 1.172 151 D CA 1.954 55.822 54.000 -0.220 0.000 0.636 151 D CB -0.875 39.873 40.800 -0.086 0.000 1.028 151 D HN 1.269 nan 8.370 nan 0.000 0.419 152 G N -1.846 106.881 108.800 -0.121 0.000 3.586 152 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.212 152 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.212 152 G C 0.582 175.446 174.900 -0.059 0.000 1.411 152 G CA 0.180 45.235 45.100 -0.075 0.000 0.898 152 G HN 0.653 nan 8.290 nan 0.000 0.575 153 S N 2.202 117.867 115.700 -0.059 0.000 2.572 153 S HA 0.477 4.947 4.470 -0.000 0.000 0.279 153 S C 0.407 174.986 174.600 -0.035 0.000 1.341 153 S CA 0.447 58.625 58.200 -0.038 0.000 1.043 153 S CB 1.305 64.487 63.200 -0.029 0.000 0.887 153 S HN 0.918 nan 8.310 nan 0.000 0.516 154 E N 1.919 122.117 120.200 -0.004 0.000 2.318 154 E HA 0.482 4.832 4.350 -0.000 0.000 0.265 154 E C -0.294 176.329 176.600 0.037 0.000 1.069 154 E CA -0.938 55.479 56.400 0.028 0.000 0.893 154 E CB 0.818 30.542 29.700 0.040 0.000 1.076 154 E HN 0.517 nan 8.360 nan 0.000 0.414 155 R N 1.809 122.356 120.500 0.078 0.000 2.502 155 R HA 0.078 4.418 4.340 -0.000 0.000 0.298 155 R C -0.151 176.202 176.300 0.087 0.000 1.018 155 R CA -0.284 55.853 56.100 0.061 0.000 0.899 155 R CB 1.291 31.613 30.300 0.035 0.000 1.181 155 R HN 0.825 nan 8.270 nan 0.000 0.444 156 Q N 2.365 122.204 119.800 0.064 0.000 2.319 156 Q HA 0.119 4.459 4.340 -0.000 0.000 0.202 156 Q C -0.402 175.617 176.000 0.032 0.000 0.896 156 Q CA 0.023 55.869 55.803 0.071 0.000 0.942 156 Q CB 0.458 29.237 28.738 0.069 0.000 1.083 156 Q HN 0.536 nan 8.270 nan 0.000 0.510 157 N N -0.662 118.045 118.700 0.011 0.000 2.419 157 N HA 0.220 4.960 4.740 -0.000 0.000 0.264 157 N C -0.093 175.389 175.510 -0.047 0.000 1.031 157 N CA 0.794 53.840 53.050 -0.007 0.000 0.951 157 N CB 0.873 39.362 38.487 0.002 0.000 1.101 157 N HN 0.349 nan 8.380 nan 0.000 0.488 158 G N 2.043 110.806 108.800 -0.063 0.000 2.163 158 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.213 158 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.213 158 G C -0.331 174.456 174.900 -0.187 0.000 0.991 158 G CA -0.249 44.785 45.100 -0.109 0.000 0.653 158 G HN 0.503 nan 8.290 nan 0.000 0.518 159 V N 2.348 122.164 119.914 -0.164 0.000 2.348 159 V HA 0.614 4.733 4.120 -0.000 0.000 0.270 159 V C 0.815 176.858 176.094 -0.086 0.000 1.037 159 V CA -0.512 61.664 62.300 -0.206 0.000 0.872 159 V CB 1.177 32.922 31.823 -0.130 0.000 1.002 159 V HN 0.344 nan 8.190 nan 0.000 0.464 160 L N 5.038 126.196 121.223 -0.109 0.000 2.375 160 L HA 0.665 5.005 4.340 -0.000 0.000 0.268 160 L C 0.214 177.039 176.870 -0.074 0.000 1.058 160 L CA -0.419 54.386 54.840 -0.058 0.000 0.803 160 L CB 0.961 42.977 42.059 -0.072 0.000 1.212 160 L HN 0.578 nan 8.230 nan 0.000 0.451 161 N N -0.153 118.488 118.700 -0.099 0.000 2.494 161 N HA 0.437 5.177 4.740 -0.000 0.000 0.270 161 N C -1.689 173.584 175.510 -0.396 0.000 1.285 161 N CA -0.444 52.398 53.050 -0.347 0.000 0.812 161 N CB 2.401 40.558 38.487 -0.551 0.000 1.557 161 N HN 0.487 nan 8.380 nan 0.000 0.487 162 S N 0.869 116.207 115.700 -0.602 0.000 2.649 162 S HA 0.469 4.939 4.470 -0.000 0.000 0.274 162 S C -1.750 172.676 174.600 -0.290 0.000 1.176 162 S CA -0.713 57.340 58.200 -0.246 0.000 0.988 162 S CB 0.600 63.762 63.200 -0.064 0.000 1.071 162 S HN 0.422 nan 8.310 nan 0.000 0.478 163 W N 3.242 124.617 121.300 0.125 0.000 2.570 163 W HA 0.449 5.109 4.660 -0.000 0.000 0.337 163 W C 0.682 177.282 176.519 0.134 0.000 1.067 163 W CA -0.725 56.711 57.345 0.151 0.000 1.229 163 W CB 1.826 31.375 29.460 0.149 0.000 1.355 163 W HN 0.739 nan 8.180 nan 0.000 0.555 164 T N -1.377 113.378 114.554 0.335 0.000 2.948 164 T HA 0.354 4.704 4.350 -0.000 0.000 0.285 164 T C -0.366 174.475 174.700 0.235 0.000 1.019 164 T CA -0.695 61.533 62.100 0.214 0.000 1.013 164 T CB 1.885 70.819 68.868 0.110 0.000 1.117 164 T HN 0.105 nan 8.240 nan 0.000 0.533 165 D N 0.625 121.101 120.400 0.127 0.000 2.348 165 D HA 0.206 4.846 4.640 -0.000 0.000 0.249 165 D C 0.103 176.340 176.300 -0.104 0.000 1.110 165 D CA -0.437 53.617 54.000 0.091 0.000 0.967 165 D CB 0.539 41.373 40.800 0.056 0.000 1.139 165 D HN 0.666 nan 8.370 nan 0.000 0.466 166 Q N 1.126 120.770 119.800 -0.260 0.000 2.247 166 Q HA -0.057 4.283 4.340 -0.000 0.000 0.288 166 Q C -0.425 175.384 176.000 -0.320 0.000 1.079 166 Q CA -0.158 55.249 55.803 -0.659 0.000 0.932 166 Q CB 0.452 28.891 28.738 -0.497 0.000 1.133 166 Q HN 0.282 nan 8.270 nan 0.000 0.377 167 D N 1.800 122.012 120.400 -0.314 0.000 2.488 167 D HA -0.068 4.572 4.640 -0.000 0.000 0.238 167 D C 0.436 176.654 176.300 -0.136 0.000 1.138 167 D CA 0.403 54.300 54.000 -0.173 0.000 0.873 167 D CB 0.936 41.644 40.800 -0.153 0.000 1.183 167 D HN 0.572 nan 8.370 nan 0.000 0.458 168 S N 2.441 118.089 115.700 -0.087 0.000 2.603 168 S HA 0.049 4.519 4.470 -0.000 0.000 0.220 168 S C 1.170 175.736 174.600 -0.056 0.000 0.967 168 S CA 0.236 58.399 58.200 -0.062 0.000 0.920 168 S CB 0.277 63.454 63.200 -0.039 0.000 0.773 168 S HN 0.473 nan 8.310 nan 0.000 0.529 169 K N 1.339 121.700 120.400 -0.065 0.000 2.266 169 K HA 0.089 4.409 4.320 -0.000 0.000 0.209 169 K C 0.913 177.474 176.600 -0.065 0.000 1.065 169 K CA 1.005 57.259 56.287 -0.055 0.000 0.946 169 K CB -0.040 32.431 32.500 -0.048 0.000 1.069 169 K HN 0.427 nan 8.250 nan 0.000 0.472 170 D N -0.383 119.970 120.400 -0.078 0.000 2.369 170 D HA 0.057 4.697 4.640 -0.000 0.000 0.211 170 D C -0.389 175.841 176.300 -0.117 0.000 1.077 170 D CA -0.054 53.896 54.000 -0.083 0.000 0.842 170 D CB 0.527 41.286 40.800 -0.068 0.000 0.947 170 D HN -0.074 nan 8.370 nan 0.000 0.509 171 S N -0.747 114.870 115.700 -0.139 0.000 3.641 171 S HA -0.173 4.297 4.470 -0.000 0.000 0.346 171 S C 0.398 174.884 174.600 -0.191 0.000 1.074 171 S CA 0.988 59.081 58.200 -0.178 0.000 1.026 171 S CB -2.611 60.482 63.200 -0.179 0.000 0.908 171 S HN 0.859 nan 8.310 nan 0.000 0.479 172 T N -1.846 112.580 114.554 -0.213 0.000 2.927 172 T HA 0.819 5.169 4.350 -0.000 0.000 0.286 172 T C -0.487 173.966 174.700 -0.411 0.000 1.040 172 T CA -0.771 61.237 62.100 -0.153 0.000 1.010 172 T CB 1.331 70.148 68.868 -0.084 0.000 1.177 172 T HN 0.130 nan 8.240 nan 0.000 0.546 173 Y N -0.608 119.457 120.300 -0.391 0.000 2.621 173 Y HA 0.766 5.316 4.550 -0.000 0.000 0.334 173 Y C 0.452 175.864 175.900 -0.813 0.000 1.074 173 Y CA -0.946 56.857 58.100 -0.495 0.000 1.149 173 Y CB 2.392 40.591 38.460 -0.435 0.000 1.302 173 Y HN 0.863 nan 8.280 nan 0.000 0.501 174 S N 1.475 117.053 115.700 -0.203 0.000 2.550 174 S HA 0.656 5.126 4.470 -0.000 0.000 0.270 174 S C -1.481 173.252 174.600 0.222 0.000 1.145 174 S CA -0.901 57.304 58.200 0.010 0.000 0.852 174 S CB 2.123 65.346 63.200 0.039 0.000 1.119 174 S HN 0.619 nan 8.310 nan 0.000 0.465 175 M N 2.062 121.837 119.600 0.291 0.000 2.484 175 M HA 0.587 5.067 4.480 -0.000 0.000 0.289 175 M C -1.611 174.709 176.300 0.033 0.000 1.206 175 M CA -0.367 54.967 55.300 0.056 0.000 0.892 175 M CB 2.173 34.755 32.600 -0.030 0.000 1.712 175 M HN 0.662 nan 8.290 nan 0.000 0.462 176 S N 2.231 117.866 115.700 -0.107 0.000 2.552 176 S HA 0.583 5.053 4.470 -0.000 0.000 0.314 176 S C -1.252 173.237 174.600 -0.185 0.000 1.099 176 S CA -0.401 57.738 58.200 -0.101 0.000 1.070 176 S CB 1.479 64.674 63.200 -0.008 0.000 0.998 176 S HN 0.708 nan 8.310 nan 0.000 0.474 177 S N 3.323 118.958 115.700 -0.108 0.000 2.472 177 S HA 0.773 5.243 4.470 -0.000 0.000 0.303 177 S C -0.931 173.726 174.600 0.096 0.000 1.099 177 S CA -0.310 57.917 58.200 0.044 0.000 1.077 177 S CB 1.214 64.582 63.200 0.280 0.000 1.031 177 S HN 0.750 nan 8.310 nan 0.000 0.487 178 T N 4.772 119.302 114.554 -0.039 0.000 2.937 178 T HA 0.384 4.734 4.350 -0.000 0.000 0.297 178 T C -1.255 173.190 174.700 -0.425 0.000 0.991 178 T CA -0.418 61.572 62.100 -0.182 0.000 0.990 178 T CB 1.109 69.878 68.868 -0.165 0.000 0.991 178 T HN 0.515 nan 8.240 nan 0.000 0.440 179 L N 4.950 125.717 121.223 -0.760 0.000 2.262 179 L HA 0.592 4.932 4.340 -0.000 0.000 0.288 179 L C 0.254 176.854 176.870 -0.450 0.000 1.035 179 L CA -0.045 54.284 54.840 -0.852 0.000 0.820 179 L CB 0.542 41.721 42.059 -1.467 0.000 1.204 179 L HN 0.751 nan 8.230 nan 0.000 0.424 180 T N 4.051 118.426 114.554 -0.299 0.000 2.758 180 T HA 0.716 5.066 4.350 -0.000 0.000 0.285 180 T C 0.042 174.667 174.700 -0.126 0.000 0.981 180 T CA -0.639 61.345 62.100 -0.193 0.000 0.965 180 T CB 0.849 69.629 68.868 -0.147 0.000 0.927 180 T HN 0.513 nan 8.240 nan 0.000 0.448 181 L N 1.617 122.789 121.223 -0.086 0.000 2.177 181 L HA 0.690 5.030 4.340 -0.000 0.000 0.255 181 L C 0.442 177.318 176.870 0.010 0.000 1.065 181 L CA -1.398 53.440 54.840 -0.003 0.000 0.982 181 L CB 1.496 43.606 42.059 0.085 0.000 1.559 181 L HN 0.607 nan 8.230 nan 0.000 0.492 182 T N -1.624 112.969 114.554 0.064 0.000 2.923 182 T HA 0.173 4.523 4.350 -0.000 0.000 0.281 182 T C 0.681 175.446 174.700 0.109 0.000 0.995 182 T CA -0.688 61.447 62.100 0.059 0.000 0.985 182 T CB 1.921 70.823 68.868 0.057 0.000 1.114 182 T HN 0.495 nan 8.240 nan 0.000 0.548 183 K N 0.209 120.662 120.400 0.089 0.000 2.057 183 K HA -0.172 4.148 4.320 -0.000 0.000 0.207 183 K C 1.060 177.761 176.600 0.170 0.000 1.049 183 K CA 1.721 58.086 56.287 0.130 0.000 0.931 183 K CB -0.096 32.453 32.500 0.081 0.000 0.714 183 K HN 0.435 nan 8.250 nan 0.000 0.440 184 D N 0.586 121.056 120.400 0.117 0.000 2.084 184 D HA -0.159 4.481 4.640 -0.000 0.000 0.199 184 D C 1.813 178.191 176.300 0.130 0.000 0.981 184 D CA 1.080 55.139 54.000 0.098 0.000 0.841 184 D CB -0.470 40.368 40.800 0.063 0.000 0.997 184 D HN 0.229 nan 8.370 nan 0.000 0.454 185 E N -0.322 119.967 120.200 0.147 0.000 2.187 185 E HA -0.239 4.110 4.350 -0.000 0.000 0.199 185 E C 1.916 178.710 176.600 0.324 0.000 1.004 185 E CA 1.027 57.546 56.400 0.199 0.000 0.813 185 E CB -0.307 29.492 29.700 0.165 0.000 0.736 185 E HN 0.397 nan 8.360 nan 0.000 0.468 186 Y N 0.966 121.379 120.300 0.187 0.000 2.138 186 Y HA -0.004 4.546 4.550 -0.000 0.000 0.286 186 Y C 1.909 177.989 175.900 0.299 0.000 1.115 186 Y CA 2.034 60.290 58.100 0.259 0.000 1.105 186 Y CB -0.451 38.071 38.460 0.103 0.000 1.004 186 Y HN 0.028 nan 8.280 nan 0.000 0.494 187 E N 0.230 120.436 120.200 0.010 0.000 2.219 187 E HA -0.232 4.118 4.350 -0.000 0.000 0.198 187 E C 1.580 178.130 176.600 -0.083 0.000 0.998 187 E CA 1.036 57.369 56.400 -0.112 0.000 0.818 187 E CB -0.238 29.480 29.700 0.030 0.000 0.741 187 E HN 0.419 nan 8.360 nan 0.000 0.477 188 R N 0.555 121.033 120.500 -0.036 0.000 2.526 188 R HA 0.061 4.401 4.340 -0.000 0.000 0.223 188 R C 0.032 176.105 176.300 -0.379 0.000 1.250 188 R CA 0.331 56.338 56.100 -0.154 0.000 1.227 188 R CB -0.092 30.130 30.300 -0.130 0.000 1.109 188 R HN 0.148 nan 8.270 nan 0.000 0.499 189 H N -2.670 116.337 119.070 -0.104 0.000 2.948 189 H HA 0.151 4.707 4.556 -0.000 0.000 0.315 189 H C -0.167 175.035 175.328 -0.211 0.000 1.360 189 H CA -0.768 55.171 56.048 -0.182 0.000 1.125 189 H CB 1.377 30.975 29.762 -0.273 0.000 1.844 189 H HN -0.067 nan 8.280 nan 0.000 0.529 190 N N -0.432 118.197 118.700 -0.120 0.000 2.631 190 N HA -0.054 4.686 4.740 -0.000 0.000 0.255 190 N C -0.174 175.187 175.510 -0.249 0.000 1.037 190 N CA 0.286 53.261 53.050 -0.126 0.000 0.919 190 N CB 1.010 39.450 38.487 -0.079 0.000 1.708 190 N HN 0.295 nan 8.380 nan 0.000 0.530 191 S N 0.409 115.896 115.700 -0.354 0.000 2.452 191 S HA 0.402 4.872 4.470 -0.000 0.000 0.284 191 S C -1.500 172.727 174.600 -0.622 0.000 1.171 191 S CA -0.422 57.542 58.200 -0.393 0.000 1.064 191 S CB -0.145 62.914 63.200 -0.235 0.000 0.967 191 S HN 0.212 nan 8.310 nan 0.000 0.484 192 Y N 2.957 122.986 120.300 -0.452 0.000 2.345 192 Y HA 0.328 4.878 4.550 -0.000 0.000 0.331 192 Y C 0.539 176.326 175.900 -0.188 0.000 0.959 192 Y CA -0.680 57.250 58.100 -0.283 0.000 1.204 192 Y CB 1.900 40.152 38.460 -0.346 0.000 1.135 192 Y HN 0.450 nan 8.280 nan 0.000 0.477 193 T N 3.144 117.714 114.554 0.026 0.000 2.756 193 T HA 0.191 4.541 4.350 -0.000 0.000 0.290 193 T C -0.726 173.863 174.700 -0.184 0.000 0.985 193 T CA -0.425 61.641 62.100 -0.057 0.000 0.955 193 T CB 0.371 69.190 68.868 -0.081 0.000 0.930 193 T HN 0.711 nan 8.240 nan 0.000 0.451 194 c N 4.739 123.147 118.600 -0.320 0.000 2.325 194 c HA 0.560 5.130 4.570 -0.000 0.000 0.347 194 c C 0.275 174.126 174.090 -0.399 0.000 1.263 194 c CA -0.475 55.449 56.329 -0.676 0.000 1.806 194 c CB -0.944 41.137 42.510 -0.714 0.000 2.405 194 c HN 0.995 nan 8.230 nan 0.000 0.537 195 E N 4.047 124.011 120.200 -0.394 0.000 2.210 195 E HA 0.691 5.041 4.350 -0.000 0.000 0.266 195 E C -1.079 175.401 176.600 -0.201 0.000 0.883 195 E CA -0.426 55.838 56.400 -0.226 0.000 0.761 195 E CB 1.664 31.272 29.700 -0.153 0.000 1.156 195 E HN 0.873 nan 8.360 nan 0.000 0.412 196 A N 2.980 125.713 122.820 -0.145 0.000 2.343 196 A HA 0.520 4.840 4.320 -0.000 0.000 0.308 196 A C -0.625 176.913 177.584 -0.077 0.000 1.092 196 A CA -0.714 51.251 52.037 -0.120 0.000 0.751 196 A CB 1.397 20.314 19.000 -0.138 0.000 1.203 196 A HN 0.594 nan 8.150 nan 0.000 0.452 197 T N 0.303 114.825 114.554 -0.054 0.000 2.821 197 T HA 0.576 4.926 4.350 -0.000 0.000 0.307 197 T C -0.499 174.204 174.700 0.005 0.000 1.034 197 T CA -0.337 61.748 62.100 -0.025 0.000 0.953 197 T CB 0.376 69.229 68.868 -0.024 0.000 0.968 197 T HN 0.733 nan 8.240 nan 0.000 0.462 198 H N 2.046 121.050 119.070 -0.110 0.000 2.616 198 H HA 0.443 4.999 4.556 -0.000 0.000 0.353 198 H C 1.316 176.606 175.328 -0.064 0.000 1.170 198 H CA -1.165 54.810 56.048 -0.122 0.000 1.212 198 H CB 2.077 31.738 29.762 -0.168 0.000 1.653 198 H HN 0.651 nan 8.280 nan 0.000 0.537 199 K N 0.407 120.418 120.400 -0.648 0.000 2.360 199 K HA -0.138 4.182 4.320 -0.000 0.000 0.201 199 K C 1.144 177.596 176.600 -0.247 0.000 1.046 199 K CA 1.755 57.804 56.287 -0.398 0.000 0.945 199 K CB -0.174 32.085 32.500 -0.401 0.000 0.750 199 K HN 0.656 nan 8.250 nan 0.000 0.464 200 T N -1.623 112.807 114.554 -0.206 0.000 2.708 200 T HA -0.109 4.241 4.350 -0.000 0.000 0.266 200 T C 1.246 175.959 174.700 0.022 0.000 1.037 200 T CA 1.044 63.156 62.100 0.020 0.000 1.146 200 T CB -0.200 68.797 68.868 0.215 0.000 0.865 200 T HN 0.176 nan 8.240 nan 0.000 0.435 201 S N -0.137 115.580 115.700 0.028 0.000 2.482 201 S HA 0.442 4.912 4.470 -0.000 0.000 0.303 201 S C 1.007 175.604 174.600 -0.005 0.000 1.091 201 S CA -0.625 57.584 58.200 0.015 0.000 1.057 201 S CB 1.526 64.742 63.200 0.026 0.000 1.031 201 S HN 0.359 nan 8.310 nan 0.000 0.485 202 T N 2.854 117.402 114.554 -0.009 0.000 2.821 202 T HA -0.002 4.348 4.350 -0.000 0.000 0.267 202 T C 0.730 175.422 174.700 -0.013 0.000 1.046 202 T CA 0.976 63.066 62.100 -0.015 0.000 1.139 202 T CB -0.121 68.739 68.868 -0.013 0.000 0.871 202 T HN 0.555 nan 8.240 nan 0.000 0.454 203 S N 2.768 118.462 115.700 -0.009 0.000 2.505 203 S HA 0.281 4.751 4.470 -0.000 0.000 0.276 203 S C -2.389 172.203 174.600 -0.013 0.000 1.274 203 S CA -1.072 57.122 58.200 -0.011 0.000 1.053 203 S CB 0.833 64.028 63.200 -0.009 0.000 0.919 203 S HN 0.164 nan 8.310 nan 0.000 0.490 204 P HA 0.190 nan 4.420 nan 0.000 0.271 204 P C -0.664 176.615 177.300 -0.035 0.000 1.216 204 P CA -0.394 62.688 63.100 -0.030 0.000 0.771 204 P CB 0.254 31.930 31.700 -0.039 0.000 0.864 205 I N 3.697 124.245 120.570 -0.037 0.000 2.517 205 I HA 0.061 4.231 4.170 -0.000 0.000 0.285 205 I C 0.215 176.294 176.117 -0.065 0.000 1.106 205 I CA 0.516 61.792 61.300 -0.040 0.000 1.402 205 I CB 0.195 38.174 38.000 -0.036 0.000 1.399 205 I HN 0.048 nan 8.210 nan 0.000 0.535 206 V N 6.994 126.873 119.914 -0.059 0.000 2.680 206 V HA 0.630 4.750 4.120 -0.000 0.000 0.309 206 V C -0.133 175.922 176.094 -0.065 0.000 1.052 206 V CA -0.901 61.353 62.300 -0.077 0.000 0.908 206 V CB 2.111 33.894 31.823 -0.067 0.000 1.001 206 V HN 0.518 nan 8.190 nan 0.000 0.431 207 K N 2.424 122.776 120.400 -0.080 0.000 2.535 207 K HA 0.757 5.077 4.320 -0.000 0.000 0.250 207 K C -1.156 175.430 176.600 -0.023 0.000 0.948 207 K CA -0.386 55.872 56.287 -0.048 0.000 0.796 207 K CB 2.340 34.807 32.500 -0.056 0.000 1.216 207 K HN 0.768 nan 8.250 nan 0.000 0.432 208 S N 1.291 117.007 115.700 0.027 0.000 2.794 208 S HA 0.814 5.283 4.470 -0.000 0.000 0.299 208 S C -1.171 173.546 174.600 0.195 0.000 1.179 208 S CA -0.879 57.364 58.200 0.072 0.000 0.838 208 S CB 1.338 64.522 63.200 -0.028 0.000 1.206 208 S HN 0.555 nan 8.310 nan 0.000 0.523 209 F N -0.872 119.129 119.950 0.084 0.000 2.713 209 F HA 0.747 5.274 4.527 -0.000 0.000 0.311 209 F C -1.559 174.327 175.800 0.143 0.000 1.141 209 F CA -0.842 57.215 58.000 0.096 0.000 0.939 209 F CB 0.898 39.958 39.000 0.099 0.000 1.325 209 F HN 0.410 nan 8.300 nan 0.000 0.453 210 N N 1.225 120.060 118.700 0.225 0.000 2.380 210 N HA 0.691 5.431 4.740 -0.000 0.000 0.290 210 N C -1.097 174.577 175.510 0.273 0.000 1.236 210 N CA -0.623 52.492 53.050 0.107 0.000 0.780 210 N CB 2.223 40.741 38.487 0.052 0.000 1.438 210 N HN 0.856 nan 8.380 nan 0.000 0.491 211 R N 0.000 120.597 120.500 0.161 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 211 R CA 0.000 56.194 56.100 0.157 0.000 0.921 211 R CB 0.000 30.382 30.300 0.136 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535