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 2vp9_1_H DATA FIRST_RESID 12 DATA SEQUENCE TKYAEGTQPF TVLIEGNIGS GKTTYLNHFE KYKNDICLLT EPVEKWRNVN DATA SEQUENCE GVNLLELMYK DPKKWAMPFQ SYVTLTMLQS HTAPTNKKLK IMERSIFSAR DATA SEQUENCE YCFVENMRRN GSLEQGMYNT LEEWYKFIEE SIHVQADLII YLRTSPEVAY DATA SEQUENCE ERIRQRARSE ESCVPLKYLQ ELHELHEDWL IHQXXXXXCK VLVLDAD 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.713 174.700 0.022 0.000 1.109 12 T CA 0.000 62.104 62.100 0.006 0.000 1.349 12 T CB 0.000 68.871 68.868 0.005 0.000 0.612 13 K N 1.239 121.650 120.400 0.018 0.000 2.237 13 K HA 0.498 4.818 4.320 -0.000 0.000 0.270 13 K C -0.509 176.150 176.600 0.099 0.000 1.015 13 K CA -0.728 55.593 56.287 0.056 0.000 0.949 13 K CB 0.562 33.104 32.500 0.070 0.000 0.976 13 K HN 0.281 nan 8.250 nan 0.000 0.472 14 Y N 1.373 121.685 120.300 0.020 0.000 2.702 14 Y HA -0.005 4.545 4.550 -0.000 0.000 0.336 14 Y C 0.993 176.930 175.900 0.062 0.000 1.235 14 Y CA 1.195 59.315 58.100 0.034 0.000 1.492 14 Y CB 0.259 38.739 38.460 0.033 0.000 1.308 14 Y HN 0.870 nan 8.280 nan 0.000 0.589 15 A N 2.950 125.353 122.820 -0.696 0.000 3.721 15 A HA -0.364 3.956 4.320 -0.000 0.000 0.270 15 A C 0.761 178.246 177.584 -0.166 0.000 1.036 15 A CA 1.115 52.841 52.037 -0.518 0.000 1.102 15 A CB -2.563 16.147 19.000 -0.483 0.000 1.100 15 A HN 0.870 nan 8.150 nan 0.000 0.887 16 E N -0.248 119.874 120.200 -0.130 0.000 2.608 16 E HA 0.315 4.665 4.350 -0.000 0.000 0.259 16 E C 1.379 177.846 176.600 -0.221 0.000 0.951 16 E CA 1.404 57.648 56.400 -0.260 0.000 0.945 16 E CB -0.192 29.387 29.700 -0.202 0.000 0.916 16 E HN 1.923 nan 8.360 nan 0.000 0.477 17 G N 3.397 112.032 108.800 -0.276 0.000 2.233 17 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.270 17 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.270 17 G C 0.686 175.543 174.900 -0.072 0.000 1.011 17 G CA 1.018 46.034 45.100 -0.140 0.000 0.762 17 G HN 0.784 nan 8.290 nan 0.000 0.511 18 T N -3.843 110.676 114.554 -0.058 0.000 3.085 18 T HA 0.480 4.830 4.350 -0.000 0.000 0.264 18 T C 0.501 175.202 174.700 0.001 0.000 1.019 18 T CA 0.242 62.319 62.100 -0.038 0.000 0.910 18 T CB 0.595 69.416 68.868 -0.078 0.000 1.059 18 T HN 0.294 nan 8.240 nan 0.000 0.542 19 Q N 2.414 122.234 119.800 0.034 0.000 2.353 19 Q HA 0.498 4.838 4.340 -0.000 0.000 0.268 19 Q C -2.674 173.373 176.000 0.079 0.000 1.045 19 Q CA -1.945 53.898 55.803 0.065 0.000 0.811 19 Q CB 2.579 31.379 28.738 0.104 0.000 1.305 19 Q HN 0.284 nan 8.270 nan 0.000 0.447 20 P HA 0.215 nan 4.420 nan 0.000 0.282 20 P C -0.265 177.128 177.300 0.155 0.000 1.287 20 P CA -0.659 62.513 63.100 0.119 0.000 0.792 20 P CB 0.558 32.326 31.700 0.114 0.000 1.163 21 F N 0.698 120.673 119.950 0.041 0.000 2.548 21 F HA -0.039 4.488 4.527 -0.000 0.000 0.403 21 F C 0.142 175.969 175.800 0.044 0.000 1.004 21 F CA 1.426 59.451 58.000 0.042 0.000 1.177 21 F CB -0.154 38.864 39.000 0.031 0.000 0.974 21 F HN 0.087 nan 8.300 nan 0.000 0.541 22 T N 6.307 120.693 114.554 -0.281 0.000 2.824 22 T HA 0.543 4.893 4.350 -0.000 0.000 0.282 22 T C -0.824 173.747 174.700 -0.215 0.000 0.993 22 T CA -0.612 61.407 62.100 -0.135 0.000 0.967 22 T CB 1.497 70.338 68.868 -0.045 0.000 0.960 22 T HN 0.309 nan 8.240 nan 0.000 0.441 23 V N 4.924 124.804 119.914 -0.057 0.000 2.459 23 V HA 0.510 4.630 4.120 -0.000 0.000 0.295 23 V C -0.435 175.667 176.094 0.013 0.000 1.029 23 V CA -0.836 61.449 62.300 -0.025 0.000 0.874 23 V CB 1.543 33.392 31.823 0.043 0.000 0.985 23 V HN 0.704 nan 8.190 nan 0.000 0.438 24 L N 5.603 126.852 121.223 0.043 0.000 2.287 24 L HA 0.546 4.886 4.340 -0.000 0.000 0.287 24 L C -0.612 176.316 176.870 0.096 0.000 1.022 24 L CA -0.654 54.247 54.840 0.102 0.000 0.814 24 L CB 1.563 43.736 42.059 0.191 0.000 1.217 24 L HN 0.400 nan 8.230 nan 0.000 0.420 25 I N 3.333 123.966 120.570 0.106 0.000 2.308 25 I HA 0.253 4.423 4.170 -0.000 0.000 0.293 25 I C 0.385 176.609 176.117 0.178 0.000 1.078 25 I CA -0.115 61.256 61.300 0.119 0.000 1.292 25 I CB 0.353 38.434 38.000 0.134 0.000 1.423 25 I HN 0.583 nan 8.210 nan 0.000 0.493 26 E N 4.320 124.631 120.200 0.185 0.000 2.222 26 E HA 0.850 5.200 4.350 -0.000 0.000 0.267 26 E C 0.167 176.962 176.600 0.325 0.000 0.963 26 E CA -0.634 55.939 56.400 0.289 0.000 0.837 26 E CB 2.922 32.750 29.700 0.213 0.000 1.183 26 E HN 0.794 nan 8.360 nan 0.000 0.403 27 G N 1.295 110.318 108.800 0.372 0.000 2.361 27 G HA2 0.033 3.993 3.960 -0.000 0.000 0.299 27 G HA3 0.033 3.993 3.960 -0.000 0.000 0.299 27 G C -0.799 174.110 174.900 0.015 0.000 1.544 27 G CA -0.926 44.306 45.100 0.218 0.000 0.860 27 G HN 0.313 nan 8.290 nan 0.000 0.610 28 N N -0.582 118.020 118.700 -0.164 0.000 2.297 28 N HA 0.185 4.925 4.740 -0.000 0.000 0.232 28 N C 0.983 176.586 175.510 0.155 0.000 1.311 28 N CA -0.314 52.682 53.050 -0.091 0.000 0.897 28 N CB 0.272 38.734 38.487 -0.041 0.000 1.137 28 N HN 0.457 nan 8.380 nan 0.000 0.449 29 I N 0.608 121.330 120.570 0.253 0.000 2.752 29 I HA 0.003 4.173 4.170 -0.000 0.000 0.289 29 I C 1.560 177.784 176.117 0.179 0.000 1.197 29 I CA 0.648 62.109 61.300 0.268 0.000 1.432 29 I CB -0.138 38.064 38.000 0.336 0.000 1.359 29 I HN 0.762 nan 8.210 nan 0.000 0.571 30 G N 4.051 112.939 108.800 0.148 0.000 2.147 30 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.244 30 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.244 30 G C 0.690 175.642 174.900 0.087 0.000 1.005 30 G CA 0.455 45.618 45.100 0.105 0.000 0.713 30 G HN 0.813 nan 8.290 nan 0.000 0.515 31 S N -0.752 115.003 115.700 0.092 0.000 2.575 31 S HA 0.445 4.915 4.470 -0.000 0.000 0.215 31 S C 1.917 176.555 174.600 0.063 0.000 0.966 31 S CA 0.983 59.221 58.200 0.064 0.000 0.911 31 S CB 0.481 63.718 63.200 0.060 0.000 0.780 31 S HN 2.284 nan 8.310 nan 0.000 0.514 32 G N 1.681 110.529 108.800 0.081 0.000 2.149 32 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.235 32 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.235 32 G C 0.644 175.624 174.900 0.133 0.000 1.018 32 G CA 0.427 45.582 45.100 0.093 0.000 0.728 32 G HN 0.511 nan 8.290 nan 0.000 0.508 33 K N -0.624 119.858 120.400 0.136 0.000 2.026 33 K HA -0.072 4.248 4.320 -0.000 0.000 0.208 33 K C 2.689 179.394 176.600 0.175 0.000 1.048 33 K CA 1.858 58.251 56.287 0.176 0.000 0.929 33 K CB -0.290 32.307 32.500 0.161 0.000 0.713 33 K HN 0.386 nan 8.250 nan 0.000 0.439 34 T N 0.746 115.368 114.554 0.114 0.000 2.652 34 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 34 T C 1.953 176.681 174.700 0.047 0.000 1.039 34 T CA 1.934 64.077 62.100 0.072 0.000 1.153 34 T CB -0.501 68.395 68.868 0.046 0.000 0.863 34 T HN 0.277 nan 8.240 nan 0.000 0.428 35 T N 1.039 115.618 114.554 0.042 0.000 2.607 35 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 35 T C 1.607 176.256 174.700 -0.085 0.000 1.049 35 T CA 1.688 63.773 62.100 -0.025 0.000 1.162 35 T CB -0.680 68.199 68.868 0.019 0.000 0.863 35 T HN 0.433 nan 8.240 nan 0.000 0.424 36 Y N 1.607 121.891 120.300 -0.026 0.000 2.102 36 Y HA -0.162 4.388 4.550 -0.000 0.000 0.280 36 Y C 2.034 178.042 175.900 0.181 0.000 1.178 36 Y CA 1.307 59.458 58.100 0.085 0.000 1.146 36 Y CB -0.562 37.999 38.460 0.169 0.000 0.968 36 Y HN 0.160 nan 8.280 nan 0.000 0.504 37 L N 0.143 121.455 121.223 0.148 0.000 2.376 37 L HA -0.178 4.162 4.340 -0.000 0.000 0.219 37 L C 1.913 178.854 176.870 0.118 0.000 1.133 37 L CA 0.628 55.563 54.840 0.159 0.000 0.816 37 L CB -0.519 41.611 42.059 0.118 0.000 0.933 37 L HN 0.248 nan 8.230 nan 0.000 0.449 38 N N -0.647 118.032 118.700 -0.036 0.000 2.289 38 N HA -0.167 4.572 4.740 -0.000 0.000 0.184 38 N C 1.638 177.122 175.510 -0.045 0.000 1.016 38 N CA 0.986 53.996 53.050 -0.066 0.000 0.872 38 N CB -0.217 38.191 38.487 -0.133 0.000 0.973 38 N HN 0.403 nan 8.380 nan 0.000 0.433 39 H N -1.122 117.931 119.070 -0.029 0.000 2.546 39 H HA 0.033 4.589 4.556 -0.000 0.000 0.277 39 H C 0.941 176.155 175.328 -0.189 0.000 1.004 39 H CA 0.464 56.407 56.048 -0.176 0.000 1.231 39 H CB -0.191 29.351 29.762 -0.365 0.000 1.382 39 H HN 0.261 nan 8.280 nan 0.000 0.580 40 F N -0.008 120.007 119.950 0.109 0.000 2.727 40 F HA 0.120 4.647 4.527 -0.000 0.000 0.302 40 F C 2.227 178.141 175.800 0.190 0.000 1.097 40 F CA -0.038 58.101 58.000 0.231 0.000 1.330 40 F CB 0.384 39.446 39.000 0.103 0.000 1.084 40 F HN 0.082 nan 8.300 nan 0.000 0.578 41 E N 1.495 121.809 120.200 0.190 0.000 2.106 41 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 41 E C 2.010 178.592 176.600 -0.029 0.000 0.984 41 E CA 1.242 57.690 56.400 0.079 0.000 0.806 41 E CB 0.065 29.785 29.700 0.033 0.000 0.750 41 E HN 0.420 nan 8.360 nan 0.000 0.458 42 K N -0.480 119.798 120.400 -0.203 0.000 2.281 42 K HA -0.191 4.129 4.320 -0.000 0.000 0.203 42 K C 0.928 177.303 176.600 -0.375 0.000 1.046 42 K CA 1.393 57.453 56.287 -0.380 0.000 0.938 42 K CB -0.321 31.823 32.500 -0.594 0.000 0.737 42 K HN 0.317 nan 8.250 nan 0.000 0.458 43 Y N 1.128 121.454 120.300 0.044 0.000 2.468 43 Y HA 0.209 4.759 4.550 -0.000 0.000 0.268 43 Y C 1.666 177.605 175.900 0.065 0.000 1.177 43 Y CA -0.559 57.575 58.100 0.057 0.000 1.265 43 Y CB 0.264 38.777 38.460 0.089 0.000 1.103 43 Y HN -0.119 nan 8.280 nan 0.000 0.522 44 K N 0.806 121.291 120.400 0.142 0.000 2.127 44 K HA -0.263 4.057 4.320 -0.000 0.000 0.212 44 K C 1.036 177.688 176.600 0.087 0.000 1.050 44 K CA 1.641 57.987 56.287 0.100 0.000 0.929 44 K CB -0.325 32.205 32.500 0.050 0.000 0.715 44 K HN 0.434 nan 8.250 nan 0.000 0.457 45 N N 0.776 119.523 118.700 0.078 0.000 2.453 45 N HA -0.099 4.641 4.740 -0.000 0.000 0.183 45 N C 0.455 176.010 175.510 0.074 0.000 1.041 45 N CA 1.180 54.268 53.050 0.063 0.000 0.900 45 N CB -0.000 38.516 38.487 0.048 0.000 0.961 45 N HN 0.337 nan 8.380 nan 0.000 0.443 46 D N -1.180 119.283 120.400 0.105 0.000 2.500 46 D HA 0.309 4.949 4.640 -0.000 0.000 0.218 46 D C -0.315 176.041 176.300 0.094 0.000 1.140 46 D CA 0.019 54.075 54.000 0.093 0.000 0.830 46 D CB 1.433 42.295 40.800 0.103 0.000 1.055 46 D HN 0.082 nan 8.370 nan 0.000 0.512 47 I N 0.893 121.530 120.570 0.112 0.000 2.499 47 I HA 0.210 4.380 4.170 -0.000 0.000 0.288 47 I C -0.735 175.433 176.117 0.085 0.000 1.048 47 I CA -1.001 60.364 61.300 0.108 0.000 1.062 47 I CB 2.165 40.261 38.000 0.159 0.000 1.238 47 I HN 0.001 nan 8.210 nan 0.000 0.426 48 C N 8.008 127.346 119.300 0.063 0.000 2.566 48 C HA 0.388 4.848 4.460 -0.000 0.000 0.393 48 C C -0.133 174.874 174.990 0.029 0.000 1.309 48 C CA -0.244 58.800 59.018 0.043 0.000 1.801 48 C CB -0.579 27.182 27.740 0.035 0.000 2.493 48 C HN 0.650 nan 8.230 nan 0.000 0.575 49 L N 8.174 129.411 121.223 0.023 0.000 2.388 49 L HA 0.492 4.832 4.340 -0.000 0.000 0.267 49 L C -1.123 175.741 176.870 -0.009 0.000 0.995 49 L CA -0.273 54.572 54.840 0.010 0.000 0.864 49 L CB 1.032 43.119 42.059 0.047 0.000 1.216 49 L HN 0.727 nan 8.230 nan 0.000 0.430 50 L N 4.521 125.726 121.223 -0.030 0.000 2.318 50 L HA 0.336 4.676 4.340 -0.000 0.000 0.277 50 L C 0.722 177.560 176.870 -0.054 0.000 1.008 50 L CA -0.457 54.354 54.840 -0.048 0.000 0.846 50 L CB 1.904 43.923 42.059 -0.065 0.000 1.220 50 L HN 0.577 nan 8.230 nan 0.000 0.423 51 T N -1.148 113.373 114.554 -0.054 0.000 2.813 51 T HA 0.118 4.468 4.350 -0.000 0.000 0.297 51 T C 0.244 174.882 174.700 -0.103 0.000 1.036 51 T CA -0.702 61.364 62.100 -0.056 0.000 1.044 51 T CB 1.189 70.027 68.868 -0.050 0.000 0.993 51 T HN 0.512 nan 8.240 nan 0.000 0.535 52 E N 1.976 122.114 120.200 -0.103 0.000 2.480 52 E HA 0.061 4.411 4.350 -0.000 0.000 0.258 52 E C -1.899 174.463 176.600 -0.397 0.000 0.984 52 E CA -1.609 54.680 56.400 -0.184 0.000 0.930 52 E CB 0.311 29.942 29.700 -0.115 0.000 0.936 52 E HN 0.418 nan 8.360 nan 0.000 0.466 53 P HA -0.011 nan 4.420 nan 0.000 0.237 53 P C 0.540 177.090 177.300 -1.250 0.000 1.723 53 P CA 0.045 62.748 63.100 -0.661 0.000 0.882 53 P CB 0.030 31.460 31.700 -0.449 0.000 1.810 54 V N -0.500 118.737 119.914 -1.129 0.000 2.324 54 V HA -0.258 3.862 4.120 -0.000 0.000 0.250 54 V C 2.389 178.223 176.094 -0.433 0.000 1.060 54 V CA 1.690 63.431 62.300 -0.931 0.000 1.042 54 V CB -0.895 30.708 31.823 -0.366 0.000 0.650 54 V HN 0.240 nan 8.190 nan 0.000 0.450 55 E N 0.467 120.486 120.200 -0.302 0.000 2.160 55 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 55 E C 2.236 178.788 176.600 -0.079 0.000 0.991 55 E CA 1.269 57.586 56.400 -0.137 0.000 0.810 55 E CB -0.255 29.379 29.700 -0.110 0.000 0.742 55 E HN 0.627 nan 8.360 nan 0.000 0.466 56 K N -0.549 119.761 120.400 -0.150 0.000 2.057 56 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 56 K C 1.929 178.731 176.600 0.336 0.000 1.050 56 K CA 1.180 57.502 56.287 0.058 0.000 0.935 56 K CB -0.114 32.400 32.500 0.023 0.000 0.715 56 K HN 0.203 nan 8.250 nan 0.000 0.439 57 W N 0.984 122.408 121.300 0.207 0.000 2.519 57 W HA 0.031 4.691 4.660 -0.000 0.000 0.266 57 W C 1.504 178.121 176.519 0.162 0.000 1.253 57 W CA 0.251 57.760 57.345 0.274 0.000 1.274 57 W CB -0.515 29.106 29.460 0.267 0.000 1.114 57 W HN 0.067 nan 8.180 nan 0.000 0.596 58 R N -0.069 120.593 120.500 0.270 0.000 2.246 58 R HA -0.018 4.322 4.340 -0.000 0.000 0.199 58 R C 0.335 176.682 176.300 0.077 0.000 0.984 58 R CA 0.469 56.656 56.100 0.145 0.000 1.015 58 R CB -0.093 30.260 30.300 0.088 0.000 0.930 58 R HN -0.119 nan 8.270 nan 0.000 0.475 59 N N 0.378 119.128 118.700 0.083 0.000 2.726 59 N HA 0.061 4.801 4.740 -0.000 0.000 0.253 59 N C -1.574 173.954 175.510 0.029 0.000 1.530 59 N CA -0.115 52.956 53.050 0.036 0.000 0.772 59 N CB 1.212 39.715 38.487 0.026 0.000 1.220 59 N HN -0.235 nan 8.380 nan 0.000 0.508 60 V N 2.796 122.695 119.914 -0.025 0.000 2.258 60 V HA 0.238 4.358 4.120 -0.000 0.000 0.258 60 V C 0.117 176.163 176.094 -0.080 0.000 1.121 60 V CA -0.775 61.457 62.300 -0.113 0.000 0.942 60 V CB -0.310 31.325 31.823 -0.314 0.000 1.170 60 V HN 0.498 nan 8.190 nan 0.000 0.487 61 N N 4.331 123.007 118.700 -0.040 0.000 2.699 61 N HA -0.229 4.511 4.740 -0.000 0.000 0.256 61 N C 1.246 176.740 175.510 -0.028 0.000 0.993 61 N CA 1.579 54.613 53.050 -0.026 0.000 0.759 61 N CB -1.114 37.357 38.487 -0.027 0.000 0.906 61 N HN 1.218 nan 8.380 nan 0.000 0.541 62 G N -3.573 105.212 108.800 -0.025 0.000 2.284 62 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.230 62 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.230 62 G C 0.012 174.887 174.900 -0.041 0.000 1.021 62 G CA 0.046 45.130 45.100 -0.026 0.000 0.619 62 G HN 0.600 nan 8.290 nan 0.000 0.510 63 V N 2.011 121.889 119.914 -0.059 0.000 2.498 63 V HA 0.512 4.632 4.120 -0.000 0.000 0.279 63 V C 0.409 176.447 176.094 -0.094 0.000 1.048 63 V CA -0.672 61.569 62.300 -0.099 0.000 0.967 63 V CB 1.681 33.433 31.823 -0.119 0.000 0.988 63 V HN 0.391 nan 8.190 nan 0.000 0.473 64 N N 4.309 122.940 118.700 -0.115 0.000 2.602 64 N HA 0.257 4.997 4.740 -0.000 0.000 0.238 64 N C 0.756 176.193 175.510 -0.121 0.000 1.084 64 N CA -0.085 52.925 53.050 -0.068 0.000 0.952 64 N CB 0.846 39.301 38.487 -0.053 0.000 1.244 64 N HN 0.707 nan 8.380 nan 0.000 0.512 65 L N 2.165 123.374 121.223 -0.024 0.000 2.083 65 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 65 L C 2.002 178.877 176.870 0.009 0.000 1.083 65 L CA 0.652 55.498 54.840 0.011 0.000 0.752 65 L CB -0.235 41.963 42.059 0.231 0.000 0.899 65 L HN 0.429 nan 8.230 nan 0.000 0.433 66 L N 0.290 121.584 121.223 0.117 0.000 2.012 66 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 66 L C 2.424 179.181 176.870 -0.189 0.000 1.073 66 L CA 1.892 56.673 54.840 -0.098 0.000 0.748 66 L CB -0.565 41.629 42.059 0.225 0.000 0.891 66 L HN 0.252 nan 8.230 nan 0.000 0.431 67 E N -0.726 119.432 120.200 -0.070 0.000 2.017 67 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 67 E C 2.284 178.797 176.600 -0.145 0.000 0.997 67 E CA 1.599 57.968 56.400 -0.052 0.000 0.804 67 E CB -0.279 29.385 29.700 -0.060 0.000 0.757 67 E HN 0.535 nan 8.360 nan 0.000 0.448 68 L N 0.762 121.801 121.223 -0.306 0.000 2.129 68 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 68 L C 2.754 179.469 176.870 -0.257 0.000 1.087 68 L CA 0.859 55.405 54.840 -0.489 0.000 0.757 68 L CB -0.424 40.906 42.059 -1.215 0.000 0.896 68 L HN 0.416 nan 8.230 nan 0.000 0.434 69 M N -0.920 118.523 119.600 -0.261 0.000 2.132 69 M HA -0.231 4.249 4.480 -0.000 0.000 0.263 69 M C 2.149 178.303 176.300 -0.244 0.000 1.065 69 M CA 1.956 57.096 55.300 -0.267 0.000 1.122 69 M CB -0.478 31.663 32.600 -0.766 0.000 1.365 69 M HN 0.195 nan 8.290 nan 0.000 0.411 70 Y N -0.010 120.177 120.300 -0.187 0.000 2.516 70 Y HA -0.157 4.393 4.550 -0.000 0.000 0.291 70 Y C 2.539 178.388 175.900 -0.085 0.000 1.131 70 Y CA 0.894 58.912 58.100 -0.137 0.000 1.281 70 Y CB 0.076 38.456 38.460 -0.133 0.000 1.013 70 Y HN 0.287 nan 8.280 nan 0.000 0.554 71 K N -0.245 120.196 120.400 0.068 0.000 2.168 71 K HA -0.079 4.241 4.320 -0.000 0.000 0.201 71 K C -0.019 176.623 176.600 0.071 0.000 1.049 71 K CA 1.193 57.508 56.287 0.046 0.000 0.974 71 K CB 0.473 32.974 32.500 0.003 0.000 0.792 71 K HN -0.049 nan 8.250 nan 0.000 0.463 72 D N -0.173 120.295 120.400 0.113 0.000 2.552 72 D HA 0.205 4.845 4.640 -0.000 0.000 0.285 72 D C -2.307 174.106 176.300 0.188 0.000 1.206 72 D CA -2.154 51.947 54.000 0.169 0.000 0.826 72 D CB 1.276 42.231 40.800 0.258 0.000 1.179 72 D HN -0.103 nan 8.370 nan 0.000 0.508 73 P HA -0.122 nan 4.420 nan 0.000 0.216 73 P C 1.263 178.615 177.300 0.087 0.000 1.150 73 P CA 0.968 64.119 63.100 0.085 0.000 0.837 73 P CB 0.347 32.081 31.700 0.057 0.000 0.786 74 K N -0.534 119.906 120.400 0.065 0.000 2.362 74 K HA -0.118 4.202 4.320 -0.000 0.000 0.200 74 K C 1.978 178.568 176.600 -0.016 0.000 1.046 74 K CA 0.914 57.220 56.287 0.032 0.000 0.952 74 K CB -0.048 32.466 32.500 0.024 0.000 0.753 74 K HN 0.149 nan 8.250 nan 0.000 0.466 75 K N -1.055 119.324 120.400 -0.034 0.000 2.313 75 K HA -0.023 4.297 4.320 -0.000 0.000 0.197 75 K C 0.839 177.183 176.600 -0.426 0.000 1.061 75 K CA 0.347 56.484 56.287 -0.250 0.000 0.980 75 K CB 0.330 32.649 32.500 -0.302 0.000 0.888 75 K HN 0.085 nan 8.250 nan 0.000 0.502 76 W N -0.224 121.077 121.300 0.000 0.000 3.008 76 W HA 0.322 4.982 4.660 -0.000 0.000 0.355 76 W C 1.563 178.102 176.519 0.033 0.000 1.095 76 W CA -0.078 57.270 57.345 0.005 0.000 1.738 76 W CB 0.580 30.028 29.460 -0.019 0.000 1.091 76 W HN 0.055 nan 8.180 nan 0.000 0.574 77 A N 0.654 123.584 122.820 0.184 0.000 1.873 77 A HA -0.203 4.117 4.320 -0.000 0.000 0.215 77 A C 1.906 179.597 177.584 0.179 0.000 1.186 77 A CA 1.993 54.136 52.037 0.176 0.000 0.616 77 A CB -0.683 18.394 19.000 0.128 0.000 0.823 77 A HN 0.235 nan 8.150 nan 0.000 0.442 78 M N 0.957 120.615 119.600 0.098 0.000 2.115 78 M HA -0.082 4.398 4.480 -0.000 0.000 0.258 78 M C -0.842 175.484 176.300 0.044 0.000 1.071 78 M CA 2.579 57.909 55.300 0.051 0.000 1.100 78 M CB -1.295 31.307 32.600 0.003 0.000 1.292 78 M HN 0.212 nan 8.290 nan 0.000 0.415 79 P HA -0.202 nan 4.420 nan 0.000 0.215 79 P C 1.803 179.180 177.300 0.127 0.000 1.157 79 P CA 1.690 64.843 63.100 0.089 0.000 0.874 79 P CB -0.666 31.137 31.700 0.171 0.000 0.790 80 F N 1.321 121.309 119.950 0.064 0.000 2.069 80 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 80 F C 2.336 178.053 175.800 -0.137 0.000 1.113 80 F CA 1.794 59.777 58.000 -0.029 0.000 1.214 80 F CB -0.868 38.096 39.000 -0.061 0.000 0.978 80 F HN -0.192 nan 8.300 nan 0.000 0.474 81 Q N -0.124 119.573 119.800 -0.172 0.000 2.119 81 Q HA -0.168 4.172 4.340 -0.000 0.000 0.201 81 Q C 2.565 178.379 176.000 -0.310 0.000 0.972 81 Q CA 1.429 57.051 55.803 -0.300 0.000 0.847 81 Q CB -1.015 27.712 28.738 -0.017 0.000 0.903 81 Q HN 0.490 nan 8.270 nan 0.000 0.433 82 S N 0.055 115.622 115.700 -0.222 0.000 2.365 82 S HA -0.221 4.249 4.470 -0.000 0.000 0.225 82 S C 1.868 176.308 174.600 -0.266 0.000 1.039 82 S CA 1.328 59.364 58.200 -0.274 0.000 1.033 82 S CB -0.302 62.771 63.200 -0.212 0.000 0.887 82 S HN 0.452 nan 8.310 nan 0.000 0.447 83 Y N 1.959 122.038 120.300 -0.368 0.000 2.200 83 Y HA -0.048 4.502 4.550 -0.000 0.000 0.290 83 Y C 2.272 177.921 175.900 -0.418 0.000 1.137 83 Y CA 1.218 59.115 58.100 -0.339 0.000 1.163 83 Y CB -0.821 37.477 38.460 -0.270 0.000 0.988 83 Y HN 0.115 nan 8.280 nan 0.000 0.518 84 V N -0.374 119.057 119.914 -0.805 0.000 2.231 84 V HA -0.415 3.705 4.120 -0.000 0.000 0.248 84 V C 2.307 178.138 176.094 -0.438 0.000 1.054 84 V CA 2.643 64.412 62.300 -0.885 0.000 1.015 84 V CB -1.376 29.722 31.823 -1.208 0.000 0.638 84 V HN 0.447 nan 8.190 nan 0.000 0.444 85 T N 0.504 114.848 114.554 -0.350 0.000 2.649 85 T HA -0.304 4.046 4.350 -0.000 0.000 0.268 85 T C 1.845 176.413 174.700 -0.220 0.000 1.036 85 T CA 2.304 64.278 62.100 -0.210 0.000 1.157 85 T CB -0.507 68.224 68.868 -0.229 0.000 0.861 85 T HN 0.314 nan 8.240 nan 0.000 0.445 86 L N 1.506 122.550 121.223 -0.298 0.000 1.989 86 L HA -0.145 4.195 4.340 -0.000 0.000 0.211 86 L C 2.780 179.509 176.870 -0.235 0.000 1.071 86 L CA 2.612 57.297 54.840 -0.260 0.000 0.749 86 L CB -1.417 40.490 42.059 -0.254 0.000 0.890 86 L HN 0.503 nan 8.230 nan 0.000 0.431 87 T N -3.736 110.614 114.554 -0.340 0.000 2.833 87 T HA -0.205 4.145 4.350 -0.000 0.000 0.269 87 T C 1.875 176.506 174.700 -0.115 0.000 1.054 87 T CA 1.474 63.440 62.100 -0.223 0.000 1.135 87 T CB -0.427 68.345 68.868 -0.159 0.000 0.869 87 T HN 0.204 nan 8.240 nan 0.000 0.466 88 M N 1.004 120.547 119.600 -0.096 0.000 2.132 88 M HA 0.226 4.706 4.480 -0.000 0.000 0.263 88 M C 2.365 178.639 176.300 -0.043 0.000 1.065 88 M CA 0.925 56.167 55.300 -0.097 0.000 1.122 88 M CB -1.446 31.123 32.600 -0.053 0.000 1.365 88 M HN 0.289 nan 8.290 nan 0.000 0.411 89 L N -0.550 120.682 121.223 0.015 0.000 2.083 89 L HA -0.252 4.088 4.340 -0.000 0.000 0.209 89 L C 2.534 179.440 176.870 0.060 0.000 1.083 89 L CA 1.158 56.044 54.840 0.075 0.000 0.752 89 L CB -0.434 41.637 42.059 0.021 0.000 0.899 89 L HN 0.391 nan 8.230 nan 0.000 0.433 90 Q N -0.830 118.966 119.800 -0.006 0.000 2.096 90 Q HA -0.194 4.146 4.340 -0.000 0.000 0.204 90 Q C 2.388 178.387 176.000 -0.001 0.000 0.982 90 Q CA 2.030 57.835 55.803 0.004 0.000 0.850 90 Q CB -0.032 28.685 28.738 -0.035 0.000 0.901 90 Q HN 0.425 nan 8.270 nan 0.000 0.422 91 S N -0.263 115.400 115.700 -0.062 0.000 2.338 91 S HA -0.154 4.316 4.470 -0.000 0.000 0.218 91 S C 1.644 176.205 174.600 -0.065 0.000 1.032 91 S CA 0.889 59.030 58.200 -0.098 0.000 0.999 91 S CB -0.420 62.666 63.200 -0.190 0.000 0.905 91 S HN 0.431 nan 8.310 nan 0.000 0.439 92 H N 1.252 120.306 119.070 -0.026 0.000 2.496 92 H HA -0.083 4.473 4.556 -0.000 0.000 0.296 92 H C 2.304 177.622 175.328 -0.017 0.000 1.107 92 H CA 1.809 57.837 56.048 -0.033 0.000 1.263 92 H CB -0.383 29.337 29.762 -0.071 0.000 1.369 92 H HN 0.625 nan 8.280 nan 0.000 0.541 93 T N -3.434 111.193 114.554 0.121 0.000 2.959 93 T HA 0.434 4.784 4.350 -0.000 0.000 0.254 93 T C 1.057 175.783 174.700 0.043 0.000 1.003 93 T CA 0.232 62.379 62.100 0.078 0.000 0.950 93 T CB 0.056 69.019 68.868 0.158 0.000 1.090 93 T HN 0.322 nan 8.240 nan 0.000 0.503 94 A N 4.487 127.336 122.820 0.049 0.000 2.591 94 A HA 0.412 4.732 4.320 -0.000 0.000 0.244 94 A C -1.876 175.720 177.584 0.020 0.000 1.031 94 A CA -0.739 51.319 52.037 0.035 0.000 0.767 94 A CB -0.403 18.608 19.000 0.018 0.000 0.942 94 A HN 0.440 nan 8.150 nan 0.000 0.514 95 P HA 0.324 nan 4.420 nan 0.000 0.272 95 P C -0.132 177.178 177.300 0.016 0.000 1.223 95 P CA 0.092 63.197 63.100 0.009 0.000 0.784 95 P CB 1.221 32.927 31.700 0.010 0.000 0.923 96 T N 0.679 115.243 114.554 0.017 0.000 2.885 96 T HA 0.254 4.604 4.350 -0.000 0.000 0.322 96 T C 0.580 175.295 174.700 0.025 0.000 1.387 96 T CA -0.564 61.549 62.100 0.023 0.000 1.041 96 T CB 0.764 69.649 68.868 0.028 0.000 1.287 96 T HN 0.181 nan 8.240 nan 0.000 0.491 97 N N 1.152 119.868 118.700 0.026 0.000 2.405 97 N HA 0.106 4.846 4.740 -0.000 0.000 0.175 97 N C 0.220 175.750 175.510 0.034 0.000 1.051 97 N CA 0.307 53.373 53.050 0.027 0.000 0.899 97 N CB 0.221 38.722 38.487 0.024 0.000 1.000 97 N HN 0.451 nan 8.380 nan 0.000 0.451 98 K N 1.312 121.736 120.400 0.039 0.000 2.397 98 K HA 0.036 4.356 4.320 -0.000 0.000 0.265 98 K C 1.129 177.762 176.600 0.055 0.000 0.982 98 K CA 0.062 56.377 56.287 0.048 0.000 0.931 98 K CB 0.746 33.278 32.500 0.054 0.000 0.943 98 K HN -0.085 nan 8.250 nan 0.000 0.501 99 K N 0.482 120.916 120.400 0.057 0.000 2.400 99 K HA 0.072 4.392 4.320 -0.000 0.000 0.194 99 K C 0.355 177.011 176.600 0.093 0.000 1.033 99 K CA 0.090 56.414 56.287 0.061 0.000 1.021 99 K CB -0.091 32.431 32.500 0.037 0.000 0.808 99 K HN 0.349 nan 8.250 nan 0.000 0.505 100 L N 0.136 121.418 121.223 0.099 0.000 2.455 100 L HA 0.358 4.698 4.340 -0.000 0.000 0.264 100 L C -1.442 175.492 176.870 0.107 0.000 0.968 100 L CA -0.473 54.450 54.840 0.139 0.000 0.827 100 L CB 2.061 44.193 42.059 0.120 0.000 1.317 100 L HN -0.238 nan 8.230 nan 0.000 0.407 101 K N 4.974 125.439 120.400 0.108 0.000 2.270 101 K HA 0.716 5.036 4.320 -0.000 0.000 0.255 101 K C -1.639 174.978 176.600 0.028 0.000 0.936 101 K CA -0.583 55.738 56.287 0.057 0.000 0.809 101 K CB 1.420 33.950 32.500 0.050 0.000 1.131 101 K HN 0.675 nan 8.250 nan 0.000 0.427 102 I N 4.825 125.387 120.570 -0.013 0.000 2.478 102 I HA 0.318 4.488 4.170 -0.000 0.000 0.287 102 I C -0.690 175.396 176.117 -0.051 0.000 1.042 102 I CA -0.625 60.640 61.300 -0.059 0.000 1.067 102 I CB 1.971 39.862 38.000 -0.182 0.000 1.233 102 I HN 0.532 nan 8.210 nan 0.000 0.431 103 M N 4.919 124.502 119.600 -0.029 0.000 2.436 103 M HA 0.356 4.836 4.480 -0.000 0.000 0.331 103 M C -0.329 175.977 176.300 0.010 0.000 1.135 103 M CA -0.551 54.729 55.300 -0.033 0.000 0.987 103 M CB 2.312 34.871 32.600 -0.068 0.000 1.687 103 M HN 0.454 nan 8.290 nan 0.000 0.445 104 E N 4.192 124.399 120.200 0.011 0.000 2.130 104 E HA 0.300 4.650 4.350 -0.000 0.000 0.284 104 E C -0.644 176.009 176.600 0.088 0.000 1.018 104 E CA -0.097 56.341 56.400 0.064 0.000 0.817 104 E CB 0.635 30.366 29.700 0.051 0.000 1.078 104 E HN 0.550 nan 8.360 nan 0.000 0.396 105 R N 0.986 121.585 120.500 0.165 0.000 3.777 105 R HA -0.191 4.149 4.340 -0.000 0.000 0.525 105 R C -0.787 175.619 176.300 0.177 0.000 0.241 105 R CA 1.042 57.278 56.100 0.227 0.000 1.635 105 R CB -1.415 29.024 30.300 0.230 0.000 1.033 105 R HN 0.825 nan 8.270 nan 0.000 0.552 106 S N -1.545 114.285 115.700 0.216 0.000 2.661 106 S HA 0.427 4.897 4.470 -0.000 0.000 0.268 106 S C 0.502 175.153 174.600 0.084 0.000 1.162 106 S CA -0.476 57.871 58.200 0.244 0.000 0.817 106 S CB 1.236 64.735 63.200 0.499 0.000 1.141 106 S HN 0.705 nan 8.310 nan 0.000 0.477 107 I N 0.287 120.846 120.570 -0.019 0.000 2.361 107 I HA -0.037 4.133 4.170 -0.000 0.000 0.251 107 I C 1.579 177.322 176.117 -0.624 0.000 1.133 107 I CA 1.311 62.398 61.300 -0.354 0.000 1.413 107 I CB -0.244 37.479 38.000 -0.462 0.000 1.073 107 I HN 0.686 nan 8.210 nan 0.000 0.424 108 F N 0.725 120.483 119.950 -0.320 0.000 2.134 108 F HA -0.226 4.301 4.527 -0.000 0.000 0.299 108 F C 2.829 178.042 175.800 -0.978 0.000 1.097 108 F CA 1.340 58.911 58.000 -0.716 0.000 1.264 108 F CB -0.876 37.939 39.000 -0.309 0.000 1.001 108 F HN 0.138 nan 8.300 nan 0.000 0.479 109 S N 0.586 116.072 115.700 -0.356 0.000 2.383 109 S HA -0.114 4.356 4.470 -0.000 0.000 0.227 109 S C 2.259 176.813 174.600 -0.077 0.000 1.026 109 S CA 0.621 58.662 58.200 -0.266 0.000 0.981 109 S CB -1.034 62.343 63.200 0.295 0.000 0.818 109 S HN 0.308 nan 8.310 nan 0.000 0.472 110 A N 2.768 125.548 122.820 -0.066 0.000 1.873 110 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 110 A C 2.320 179.806 177.584 -0.163 0.000 1.193 110 A CA 1.870 53.895 52.037 -0.021 0.000 0.629 110 A CB -0.786 18.160 19.000 -0.090 0.000 0.826 110 A HN 0.552 nan 8.150 nan 0.000 0.447 111 R N -1.817 118.320 120.500 -0.605 0.000 2.066 111 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 111 R C 1.923 177.939 176.300 -0.474 0.000 1.131 111 R CA 1.880 57.464 56.100 -0.860 0.000 0.955 111 R CB -0.370 28.932 30.300 -1.663 0.000 0.851 111 R HN 0.674 nan 8.270 nan 0.000 0.432 112 Y N -1.298 118.733 120.300 -0.449 0.000 2.490 112 Y HA -0.016 4.534 4.550 -0.000 0.000 0.285 112 Y C 2.199 177.895 175.900 -0.340 0.000 1.117 112 Y CA -0.122 57.721 58.100 -0.429 0.000 1.262 112 Y CB 0.386 38.408 38.460 -0.731 0.000 1.043 112 Y HN 0.170 nan 8.280 nan 0.000 0.553 113 C N -1.495 117.662 119.300 -0.239 0.000 2.654 113 C HA 0.106 4.566 4.460 -0.000 0.000 0.288 113 C C 2.248 177.073 174.990 -0.276 0.000 1.578 113 C CA -0.180 58.640 59.018 -0.331 0.000 1.941 113 C CB -1.113 26.244 27.740 -0.639 0.000 1.856 113 C HN 0.351 nan 8.230 nan 0.000 0.706 114 F N 1.648 121.592 119.950 -0.009 0.000 2.113 114 F HA -0.087 4.440 4.527 -0.000 0.000 0.297 114 F C 2.462 178.313 175.800 0.085 0.000 1.103 114 F CA 1.399 59.438 58.000 0.063 0.000 1.248 114 F CB -1.135 37.925 39.000 0.101 0.000 0.999 114 F HN -0.044 nan 8.300 nan 0.000 0.475 115 V N 0.044 120.108 119.914 0.249 0.000 2.295 115 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 115 V C 2.382 178.595 176.094 0.199 0.000 1.049 115 V CA 2.170 64.617 62.300 0.244 0.000 1.024 115 V CB -0.560 31.436 31.823 0.288 0.000 0.648 115 V HN 0.247 nan 8.190 nan 0.000 0.447 116 E N 0.791 121.072 120.200 0.135 0.000 2.160 116 E HA -0.245 4.105 4.350 -0.000 0.000 0.195 116 E C 2.043 178.642 176.600 -0.002 0.000 0.991 116 E CA 1.842 58.275 56.400 0.054 0.000 0.810 116 E CB -0.511 29.211 29.700 0.037 0.000 0.742 116 E HN 0.650 nan 8.360 nan 0.000 0.466 117 N N -0.793 117.916 118.700 0.015 0.000 2.216 117 N HA -0.114 4.626 4.740 -0.000 0.000 0.183 117 N C 1.817 177.376 175.510 0.083 0.000 1.017 117 N CA 1.123 54.181 53.050 0.013 0.000 0.861 117 N CB -0.077 38.379 38.487 -0.053 0.000 0.986 117 N HN 0.269 nan 8.380 nan 0.000 0.428 118 M N 0.511 120.193 119.600 0.137 0.000 2.213 118 M HA -0.122 4.358 4.480 -0.000 0.000 0.263 118 M C 2.338 178.686 176.300 0.081 0.000 1.062 118 M CA 1.062 56.453 55.300 0.152 0.000 1.105 118 M CB -0.104 32.609 32.600 0.188 0.000 1.385 118 M HN 0.121 nan 8.290 nan 0.000 0.417 119 R N 0.326 120.836 120.500 0.016 0.000 2.073 119 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 119 R C 2.160 178.412 176.300 -0.079 0.000 1.134 119 R CA 1.625 57.663 56.100 -0.102 0.000 0.952 119 R CB -0.066 29.989 30.300 -0.409 0.000 0.850 119 R HN 0.313 nan 8.270 nan 0.000 0.433 120 R N 0.486 120.951 120.500 -0.059 0.000 2.073 120 R HA -0.098 4.242 4.340 -0.000 0.000 0.234 120 R C 1.710 178.015 176.300 0.009 0.000 1.134 120 R CA 1.833 57.913 56.100 -0.033 0.000 0.952 120 R CB -0.401 29.884 30.300 -0.024 0.000 0.850 120 R HN 0.590 nan 8.270 nan 0.000 0.433 121 N N -0.405 118.323 118.700 0.048 0.000 2.370 121 N HA 0.011 4.751 4.740 -0.000 0.000 0.198 121 N C 0.605 176.150 175.510 0.058 0.000 1.156 121 N CA 0.558 53.649 53.050 0.069 0.000 0.839 121 N CB 0.853 39.414 38.487 0.124 0.000 0.989 121 N HN 0.261 nan 8.380 nan 0.000 0.468 122 G N 0.676 109.500 108.800 0.039 0.000 2.162 122 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.260 122 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.260 122 G C 0.939 175.866 174.900 0.044 0.000 0.976 122 G CA 0.581 45.700 45.100 0.031 0.000 0.655 122 G HN 0.489 nan 8.290 nan 0.000 0.533 123 S N -0.677 115.061 115.700 0.064 0.000 2.406 123 S HA 0.191 4.661 4.470 -0.000 0.000 0.228 123 S C 1.141 175.783 174.600 0.070 0.000 1.020 123 S CA 0.489 58.731 58.200 0.070 0.000 0.965 123 S CB 0.218 63.472 63.200 0.089 0.000 0.798 123 S HN 0.469 nan 8.310 nan 0.000 0.488 124 L N 3.171 124.443 121.223 0.081 0.000 2.260 124 L HA 0.230 4.570 4.340 -0.000 0.000 0.289 124 L C 0.133 177.047 176.870 0.073 0.000 1.057 124 L CA -0.500 54.395 54.840 0.093 0.000 0.811 124 L CB 0.685 42.831 42.059 0.144 0.000 1.184 124 L HN 0.195 nan 8.230 nan 0.000 0.429 125 E N 2.641 122.880 120.200 0.065 0.000 2.415 125 E HA -0.110 4.240 4.350 -0.000 0.000 0.262 125 E C 0.438 177.095 176.600 0.095 0.000 1.038 125 E CA -0.153 56.281 56.400 0.057 0.000 0.921 125 E CB 0.899 30.623 29.700 0.040 0.000 0.950 125 E HN 0.460 nan 8.360 nan 0.000 0.438 126 Q N 2.542 122.392 119.800 0.082 0.000 2.096 126 Q HA -0.175 4.165 4.340 -0.000 0.000 0.208 126 Q C 1.950 178.044 176.000 0.157 0.000 0.993 126 Q CA 2.390 58.271 55.803 0.130 0.000 0.862 126 Q CB -0.799 27.988 28.738 0.082 0.000 0.915 126 Q HN 0.815 nan 8.270 nan 0.000 0.416 127 G N -0.427 108.428 108.800 0.091 0.000 2.440 127 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.218 127 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.218 127 G C 1.341 176.280 174.900 0.065 0.000 1.154 127 G CA 1.174 46.312 45.100 0.063 0.000 0.767 127 G HN 0.388 nan 8.290 nan 0.000 0.552 128 M N -1.170 118.478 119.600 0.080 0.000 2.123 128 M HA 0.087 4.567 4.480 -0.000 0.000 0.263 128 M C 2.268 178.633 176.300 0.107 0.000 1.069 128 M CA 1.052 56.397 55.300 0.074 0.000 1.133 128 M CB -0.379 32.261 32.600 0.067 0.000 1.356 128 M HN 0.329 nan 8.290 nan 0.000 0.415 129 Y N 1.569 121.894 120.300 0.042 0.000 2.081 129 Y HA -0.333 4.217 4.550 -0.000 0.000 0.280 129 Y C 2.065 178.004 175.900 0.065 0.000 1.163 129 Y CA 1.898 60.035 58.100 0.062 0.000 1.135 129 Y CB -0.588 37.910 38.460 0.063 0.000 0.970 129 Y HN 0.278 nan 8.280 nan 0.000 0.498 130 N N -0.426 118.247 118.700 -0.045 0.000 2.149 130 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 130 N C 1.745 177.174 175.510 -0.134 0.000 1.019 130 N CA 2.044 55.013 53.050 -0.136 0.000 0.857 130 N CB -0.781 37.710 38.487 0.006 0.000 0.997 130 N HN 0.448 nan 8.380 nan 0.000 0.426 131 T N 2.109 116.627 114.554 -0.060 0.000 2.708 131 T HA -0.013 4.337 4.350 -0.000 0.000 0.266 131 T C 2.202 176.913 174.700 0.018 0.000 1.037 131 T CA 0.670 62.762 62.100 -0.014 0.000 1.146 131 T CB -0.272 68.617 68.868 0.035 0.000 0.865 131 T HN 0.148 nan 8.240 nan 0.000 0.435 132 L N 0.681 121.866 121.223 -0.064 0.000 2.083 132 L HA -0.081 4.259 4.340 -0.000 0.000 0.209 132 L C 2.939 179.666 176.870 -0.239 0.000 1.083 132 L CA 1.148 55.883 54.840 -0.176 0.000 0.752 132 L CB -0.468 41.499 42.059 -0.153 0.000 0.899 132 L HN 0.154 nan 8.230 nan 0.000 0.433 133 E N -0.127 119.939 120.200 -0.222 0.000 2.107 133 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 133 E C 2.155 178.743 176.600 -0.020 0.000 0.982 133 E CA 0.753 57.087 56.400 -0.110 0.000 0.809 133 E CB 0.064 29.545 29.700 -0.366 0.000 0.756 133 E HN 0.417 nan 8.360 nan 0.000 0.459 134 E N -0.299 119.854 120.200 -0.078 0.000 2.072 134 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 134 E C 1.975 178.535 176.600 -0.066 0.000 0.985 134 E CA 0.581 56.929 56.400 -0.087 0.000 0.801 134 E CB -0.451 29.150 29.700 -0.165 0.000 0.750 134 E HN 0.370 nan 8.360 nan 0.000 0.452 135 W N 0.605 121.820 121.300 -0.142 0.000 2.333 135 W HA -0.223 4.437 4.660 -0.000 0.000 0.316 135 W C 2.312 178.784 176.519 -0.079 0.000 1.215 135 W CA 1.351 58.614 57.345 -0.137 0.000 1.278 135 W CB -0.850 28.430 29.460 -0.300 0.000 1.154 135 W HN 0.172 nan 8.180 nan 0.000 0.486 136 Y N 0.319 120.731 120.300 0.187 0.000 2.102 136 Y HA -0.357 4.193 4.550 -0.000 0.000 0.280 136 Y C 2.368 178.302 175.900 0.056 0.000 1.178 136 Y CA 1.749 59.883 58.100 0.057 0.000 1.146 136 Y CB -0.699 37.734 38.460 -0.044 0.000 0.968 136 Y HN -0.105 nan 8.280 nan 0.000 0.504 137 K N -0.767 119.758 120.400 0.209 0.000 2.103 137 K HA -0.226 4.094 4.320 -0.000 0.000 0.207 137 K C 1.840 178.513 176.600 0.123 0.000 1.048 137 K CA 1.783 58.149 56.287 0.132 0.000 0.930 137 K CB -0.410 32.146 32.500 0.092 0.000 0.716 137 K HN 0.250 nan 8.250 nan 0.000 0.444 138 F N 1.168 121.119 119.950 0.001 0.000 2.293 138 F HA -0.004 4.523 4.527 -0.000 0.000 0.297 138 F C 1.707 177.543 175.800 0.059 0.000 1.089 138 F CA 0.752 58.738 58.000 -0.023 0.000 1.377 138 F CB 0.052 38.952 39.000 -0.167 0.000 1.051 138 F HN -0.134 nan 8.300 nan 0.000 0.511 139 I N 0.307 120.931 120.570 0.090 0.000 2.252 139 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 139 I C 2.389 178.462 176.117 -0.074 0.000 1.102 139 I CA 1.593 62.907 61.300 0.024 0.000 1.385 139 I CB -0.536 37.541 38.000 0.129 0.000 1.064 139 I HN 0.128 nan 8.210 nan 0.000 0.414 140 E N 0.799 120.987 120.200 -0.021 0.000 2.130 140 E HA -0.281 4.069 4.350 -0.000 0.000 0.196 140 E C 1.749 178.311 176.600 -0.063 0.000 0.998 140 E CA 1.518 57.909 56.400 -0.014 0.000 0.806 140 E CB 0.087 29.809 29.700 0.036 0.000 0.738 140 E HN 0.513 nan 8.360 nan 0.000 0.459 141 E N -1.349 118.755 120.200 -0.160 0.000 2.474 141 E HA -0.008 4.342 4.350 -0.000 0.000 0.194 141 E C 1.333 177.792 176.600 -0.235 0.000 1.041 141 E CA 0.715 57.007 56.400 -0.180 0.000 0.874 141 E CB 0.590 30.174 29.700 -0.192 0.000 0.914 141 E HN 0.223 nan 8.360 nan 0.000 0.498 142 S N -0.755 114.763 115.700 -0.304 0.000 2.653 142 S HA 0.240 4.710 4.470 -0.000 0.000 0.259 142 S C 0.506 175.071 174.600 -0.058 0.000 1.076 142 S CA -0.478 57.568 58.200 -0.258 0.000 1.051 142 S CB 0.599 63.458 63.200 -0.568 0.000 0.994 142 S HN -0.041 nan 8.310 nan 0.000 0.552 143 I N 3.066 123.618 120.570 -0.030 0.000 2.406 143 I HA 0.389 4.559 4.170 -0.000 0.000 0.290 143 I C -0.522 175.638 176.117 0.071 0.000 0.999 143 I CA -0.611 60.743 61.300 0.090 0.000 1.124 143 I CB 1.458 39.515 38.000 0.096 0.000 1.289 143 I HN 0.250 nan 8.210 nan 0.000 0.441 144 H N 6.033 125.109 119.070 0.009 0.000 2.742 144 H HA 0.368 4.924 4.556 -0.000 0.000 0.302 144 H C -1.190 174.122 175.328 -0.028 0.000 1.069 144 H CA -0.158 55.881 56.048 -0.015 0.000 1.446 144 H CB 0.992 30.739 29.762 -0.025 0.000 1.462 144 H HN 0.294 nan 8.280 nan 0.000 0.499 145 V N 6.549 126.140 119.914 -0.539 0.000 2.318 145 V HA 0.090 4.210 4.120 -0.000 0.000 0.271 145 V C 0.119 175.844 176.094 -0.615 0.000 1.030 145 V CA -0.752 61.230 62.300 -0.530 0.000 0.844 145 V CB 0.611 32.136 31.823 -0.496 0.000 1.015 145 V HN 0.797 nan 8.190 nan 0.000 0.460 146 Q N 3.871 123.370 119.800 -0.502 0.000 2.297 146 Q HA 0.563 4.903 4.340 -0.000 0.000 0.267 146 Q C -0.225 175.736 176.000 -0.064 0.000 1.006 146 Q CA 0.302 55.974 55.803 -0.218 0.000 0.896 146 Q CB 1.118 29.872 28.738 0.027 0.000 1.186 146 Q HN 0.921 nan 8.270 nan 0.000 0.392 147 A N 4.745 127.523 122.820 -0.070 0.000 2.611 147 A HA 0.321 4.641 4.320 -0.000 0.000 0.282 147 A C -0.787 176.699 177.584 -0.163 0.000 1.114 147 A CA -0.665 51.334 52.037 -0.063 0.000 0.800 147 A CB 0.893 19.894 19.000 0.002 0.000 1.325 147 A HN 0.891 nan 8.150 nan 0.000 0.411 148 D N 0.739 120.952 120.400 -0.311 0.000 2.380 148 D HA 0.224 4.864 4.640 -0.000 0.000 0.212 148 D C -0.168 175.928 176.300 -0.340 0.000 1.021 148 D CA 0.747 54.466 54.000 -0.468 0.000 0.884 148 D CB 0.918 41.001 40.800 -1.194 0.000 1.001 148 D HN 0.438 nan 8.370 nan 0.000 0.506 149 L N 0.659 121.725 121.223 -0.261 0.000 2.592 149 L HA 0.381 4.721 4.340 -0.000 0.000 0.258 149 L C -2.017 174.816 176.870 -0.062 0.000 0.926 149 L CA -0.499 54.282 54.840 -0.097 0.000 0.885 149 L CB 2.356 44.429 42.059 0.024 0.000 1.380 149 L HN -0.248 nan 8.230 nan 0.000 0.415 150 I N 5.067 125.601 120.570 -0.059 0.000 2.441 150 I HA 0.472 4.642 4.170 -0.000 0.000 0.295 150 I C -0.583 175.518 176.117 -0.026 0.000 0.994 150 I CA -0.536 60.731 61.300 -0.054 0.000 1.144 150 I CB 1.822 39.731 38.000 -0.152 0.000 1.314 150 I HN 0.446 nan 8.210 nan 0.000 0.445 151 I N 6.280 126.856 120.570 0.010 0.000 2.330 151 I HA 0.150 4.320 4.170 -0.000 0.000 0.286 151 I C -0.848 175.300 176.117 0.052 0.000 1.025 151 I CA -0.718 60.593 61.300 0.017 0.000 1.197 151 I CB 0.650 38.657 38.000 0.012 0.000 1.358 151 I HN 0.455 nan 8.210 nan 0.000 0.467 152 Y N 7.779 128.007 120.300 -0.120 0.000 2.486 152 Y HA 0.289 4.839 4.550 -0.000 0.000 0.348 152 Y C -0.189 175.647 175.900 -0.106 0.000 1.000 152 Y CA -1.090 56.942 58.100 -0.113 0.000 1.253 152 Y CB 0.516 38.886 38.460 -0.150 0.000 1.140 152 Y HN 0.377 nan 8.280 nan 0.000 0.526 153 L N 8.412 129.667 121.223 0.053 0.000 2.404 153 L HA 0.295 4.635 4.340 -0.000 0.000 0.277 153 L C 0.723 177.406 176.870 -0.312 0.000 1.184 153 L CA -0.065 54.682 54.840 -0.155 0.000 1.013 153 L CB -0.102 41.903 42.059 -0.089 0.000 1.318 153 L HN 0.511 nan 8.230 nan 0.000 0.435 154 R N 2.386 122.480 120.500 -0.677 0.000 2.490 154 R HA 0.411 4.751 4.340 -0.000 0.000 0.280 154 R C -0.130 176.011 176.300 -0.265 0.000 1.077 154 R CA 0.132 55.777 56.100 -0.759 0.000 1.065 154 R CB 0.993 30.771 30.300 -0.870 0.000 1.003 154 R HN 0.679 nan 8.270 nan 0.000 0.470 155 T N -0.718 113.772 114.554 -0.106 0.000 2.769 155 T HA 0.300 4.650 4.350 -0.000 0.000 0.306 155 T C -0.644 174.023 174.700 -0.054 0.000 1.400 155 T CA -0.981 61.087 62.100 -0.052 0.000 1.007 155 T CB 1.254 70.106 68.868 -0.025 0.000 1.392 155 T HN 0.530 nan 8.240 nan 0.000 0.500 156 S N 0.272 115.905 115.700 -0.111 0.000 2.554 156 S HA 0.523 4.993 4.470 -0.000 0.000 0.278 156 S C -1.939 172.544 174.600 -0.195 0.000 1.242 156 S CA -1.282 56.772 58.200 -0.243 0.000 1.051 156 S CB 0.966 64.074 63.200 -0.153 0.000 0.986 156 S HN 0.517 nan 8.310 nan 0.000 0.502 157 P HA -0.156 nan 4.420 nan 0.000 0.216 157 P C 0.992 178.290 177.300 -0.003 0.000 1.154 157 P CA 1.415 64.455 63.100 -0.100 0.000 0.865 157 P CB 0.007 31.640 31.700 -0.111 0.000 0.789 158 E N -0.688 119.493 120.200 -0.032 0.000 2.058 158 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 158 E C 2.044 178.689 176.600 0.075 0.000 0.997 158 E CA 1.078 57.492 56.400 0.024 0.000 0.801 158 E CB -1.371 28.323 29.700 -0.011 0.000 0.746 158 E HN 0.046 nan 8.360 nan 0.000 0.450 159 V N 0.975 120.907 119.914 0.030 0.000 2.407 159 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 159 V C 2.194 178.324 176.094 0.059 0.000 1.055 159 V CA 1.760 64.081 62.300 0.036 0.000 1.049 159 V CB -0.903 30.925 31.823 0.007 0.000 0.662 159 V HN 0.355 nan 8.190 nan 0.000 0.455 160 A N -0.798 122.063 122.820 0.068 0.000 1.873 160 A HA -0.254 4.066 4.320 -0.000 0.000 0.215 160 A C 2.169 179.833 177.584 0.133 0.000 1.186 160 A CA 1.935 54.027 52.037 0.091 0.000 0.616 160 A CB -0.850 18.208 19.000 0.097 0.000 0.823 160 A HN 0.563 nan 8.150 nan 0.000 0.442 161 Y N 0.707 121.024 120.300 0.028 0.000 2.102 161 Y HA -0.269 4.281 4.550 -0.000 0.000 0.280 161 Y C 2.509 178.423 175.900 0.024 0.000 1.178 161 Y CA 2.352 60.472 58.100 0.033 0.000 1.146 161 Y CB -0.136 38.340 38.460 0.026 0.000 0.968 161 Y HN 0.321 nan 8.280 nan 0.000 0.504 162 E N 0.223 120.473 120.200 0.084 0.000 2.038 162 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 162 E C 2.452 179.022 176.600 -0.050 0.000 1.000 162 E CA 1.261 57.657 56.400 -0.008 0.000 0.803 162 E CB -0.485 29.241 29.700 0.043 0.000 0.750 162 E HN 0.450 nan 8.360 nan 0.000 0.448 163 R N 0.278 120.774 120.500 -0.007 0.000 2.096 163 R HA -0.165 4.175 4.340 -0.000 0.000 0.240 163 R C 2.504 178.787 176.300 -0.029 0.000 1.139 163 R CA 1.696 57.794 56.100 -0.004 0.000 0.952 163 R CB -0.348 29.966 30.300 0.024 0.000 0.854 163 R HN 0.172 nan 8.270 nan 0.000 0.436 164 I N -0.200 120.339 120.570 -0.052 0.000 2.252 164 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 164 I C 2.770 178.798 176.117 -0.148 0.000 1.102 164 I CA 0.961 62.213 61.300 -0.080 0.000 1.385 164 I CB -0.449 37.509 38.000 -0.071 0.000 1.064 164 I HN 0.190 nan 8.210 nan 0.000 0.414 165 R N 0.965 121.314 120.500 -0.250 0.000 2.103 165 R HA -0.220 4.120 4.340 -0.000 0.000 0.242 165 R C 2.316 178.542 176.300 -0.123 0.000 1.142 165 R CA 1.671 57.626 56.100 -0.241 0.000 0.960 165 R CB -0.105 30.018 30.300 -0.295 0.000 0.858 165 R HN 0.380 nan 8.270 nan 0.000 0.439 166 Q N 0.382 120.130 119.800 -0.087 0.000 2.119 166 Q HA -0.065 4.275 4.340 -0.000 0.000 0.201 166 Q C 0.830 176.807 176.000 -0.038 0.000 0.972 166 Q CA 1.171 56.944 55.803 -0.049 0.000 0.847 166 Q CB -0.113 28.607 28.738 -0.030 0.000 0.903 166 Q HN 0.357 nan 8.270 nan 0.000 0.433 167 R N 0.025 120.502 120.500 -0.038 0.000 2.656 167 R HA 0.435 4.775 4.340 -0.000 0.000 0.272 167 R C 0.277 176.560 176.300 -0.027 0.000 1.198 167 R CA -0.037 56.049 56.100 -0.024 0.000 1.187 167 R CB 0.085 30.377 30.300 -0.015 0.000 1.178 167 R HN 0.090 nan 8.270 nan 0.000 0.606 168 A N 1.004 123.813 122.820 -0.018 0.000 2.492 168 A HA 0.032 4.352 4.320 -0.000 0.000 0.236 168 A C 0.476 178.046 177.584 -0.025 0.000 1.078 168 A CA 0.263 52.288 52.037 -0.019 0.000 0.773 168 A CB 0.237 19.230 19.000 -0.011 0.000 1.023 168 A HN 0.693 nan 8.150 nan 0.000 0.504 169 R N 0.577 121.061 120.500 -0.028 0.000 0.731 169 R HA 0.426 4.766 4.340 -0.000 0.000 0.058 169 R C 1.087 177.371 176.300 -0.027 0.000 0.705 169 R CA 0.581 56.660 56.100 -0.036 0.000 2.145 169 R CB -0.664 29.613 30.300 -0.039 0.000 0.622 169 R HN 0.899 nan 8.270 nan 0.000 0.779 170 S N -0.321 115.363 115.700 -0.027 0.000 3.160 170 S HA -0.233 4.237 4.470 -0.000 0.000 0.634 170 S C 1.229 175.809 174.600 -0.034 0.000 2.861 170 S CA 0.966 59.155 58.200 -0.019 0.000 3.097 170 S CB -0.799 62.404 63.200 0.004 0.000 0.331 170 S HN 0.621 nan 8.310 nan 0.000 1.767 171 E N 1.747 121.951 120.200 0.007 0.000 2.035 171 E HA -0.229 4.121 4.350 -0.000 0.000 0.204 171 E C 2.092 178.529 176.600 -0.273 0.000 1.025 171 E CA 2.037 58.433 56.400 -0.006 0.000 0.835 171 E CB -0.299 29.540 29.700 0.233 0.000 0.764 171 E HN 0.780 nan 8.360 nan 0.000 0.457 172 E N 0.601 120.743 120.200 -0.097 0.000 2.455 172 E HA -0.151 4.199 4.350 -0.000 0.000 0.202 172 E C 1.628 178.109 176.600 -0.199 0.000 1.045 172 E CA 1.093 57.406 56.400 -0.146 0.000 0.872 172 E CB -0.141 29.628 29.700 0.115 0.000 0.792 172 E HN 0.030 nan 8.360 nan 0.000 0.542 173 S N 1.075 116.663 115.700 -0.186 0.000 2.402 173 S HA -0.140 4.330 4.470 -0.000 0.000 0.229 173 S C 2.177 176.678 174.600 -0.166 0.000 1.021 173 S CA 1.213 59.325 58.200 -0.146 0.000 0.974 173 S CB -0.431 62.700 63.200 -0.115 0.000 0.800 173 S HN 0.722 nan 8.310 nan 0.000 0.484 174 C N 1.741 120.876 119.300 -0.275 0.000 2.511 174 C HA 0.352 4.812 4.460 -0.000 0.000 0.277 174 C C 1.141 175.992 174.990 -0.232 0.000 1.451 174 C CA -0.914 57.960 59.018 -0.240 0.000 1.735 174 C CB -2.098 25.468 27.740 -0.289 0.000 1.704 174 C HN 0.350 nan 8.230 nan 0.000 0.571 175 V N 1.002 120.775 119.914 -0.234 0.000 2.455 175 V HA 0.557 4.677 4.120 -0.000 0.000 0.273 175 V C -2.364 173.814 176.094 0.139 0.000 1.045 175 V CA -1.699 60.532 62.300 -0.114 0.000 0.976 175 V CB 0.150 31.989 31.823 0.027 0.000 0.993 175 V HN 0.207 nan 8.190 nan 0.000 0.475 176 P HA 0.189 nan 4.420 nan 0.000 0.272 176 P C 0.664 178.055 177.300 0.151 0.000 1.230 176 P CA -0.514 62.679 63.100 0.155 0.000 0.788 176 P CB 0.843 32.587 31.700 0.074 0.000 0.949 177 L N 2.219 123.358 121.223 -0.141 0.000 2.079 177 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 177 L C 2.156 179.002 176.870 -0.040 0.000 1.081 177 L CA 2.008 56.683 54.840 -0.276 0.000 0.752 177 L CB -0.938 40.749 42.059 -0.620 0.000 0.896 177 L HN 0.310 nan 8.230 nan 0.000 0.433 178 K N -1.811 118.592 120.400 0.006 0.000 2.097 178 K HA -0.284 4.035 4.320 -0.000 0.000 0.206 178 K C 2.223 178.904 176.600 0.134 0.000 1.049 178 K CA 1.830 58.150 56.287 0.054 0.000 0.933 178 K CB -0.508 32.024 32.500 0.054 0.000 0.717 178 K HN 0.456 nan 8.250 nan 0.000 0.442 179 Y N 1.310 121.638 120.300 0.047 0.000 2.145 179 Y HA -0.170 4.380 4.550 -0.000 0.000 0.286 179 Y C 1.621 177.583 175.900 0.104 0.000 1.145 179 Y CA 1.651 59.803 58.100 0.087 0.000 1.148 179 Y CB -0.167 38.362 38.460 0.116 0.000 0.981 179 Y HN -0.003 nan 8.280 nan 0.000 0.507 180 L N -0.171 121.155 121.223 0.172 0.000 2.127 180 L HA -0.287 4.053 4.340 -0.000 0.000 0.211 180 L C 2.466 179.371 176.870 0.059 0.000 1.089 180 L CA 1.663 56.559 54.840 0.093 0.000 0.757 180 L CB -0.664 41.499 42.059 0.174 0.000 0.899 180 L HN 0.324 nan 8.230 nan 0.000 0.434 181 Q N -0.014 119.819 119.800 0.054 0.000 2.046 181 Q HA -0.219 4.121 4.340 -0.000 0.000 0.200 181 Q C 2.163 178.215 176.000 0.086 0.000 0.975 181 Q CA 1.644 57.487 55.803 0.067 0.000 0.836 181 Q CB 0.014 28.772 28.738 0.033 0.000 0.896 181 Q HN 0.469 nan 8.270 nan 0.000 0.428 182 E N 0.268 120.486 120.200 0.030 0.000 2.085 182 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 182 E C 1.954 178.528 176.600 -0.043 0.000 0.994 182 E CA 0.984 57.382 56.400 -0.004 0.000 0.801 182 E CB -0.064 29.625 29.700 -0.019 0.000 0.743 182 E HN 0.295 nan 8.360 nan 0.000 0.453 183 L N -0.050 121.100 121.223 -0.121 0.000 2.093 183 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 183 L C 2.575 179.496 176.870 0.084 0.000 1.085 183 L CA 1.334 56.101 54.840 -0.121 0.000 0.755 183 L CB -0.393 41.512 42.059 -0.257 0.000 0.904 183 L HN 0.256 nan 8.230 nan 0.000 0.435 184 H N 0.215 119.293 119.070 0.013 0.000 2.290 184 H HA -0.203 4.353 4.556 -0.000 0.000 0.298 184 H C 2.164 177.569 175.328 0.129 0.000 1.087 184 H CA 1.935 58.023 56.048 0.068 0.000 1.291 184 H CB 0.177 29.965 29.762 0.044 0.000 1.369 184 H HN 0.133 nan 8.280 nan 0.000 0.492 185 E N 0.442 120.667 120.200 0.043 0.000 2.118 185 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 185 E C 2.602 179.207 176.600 0.008 0.000 0.992 185 E CA 1.016 57.423 56.400 0.012 0.000 0.804 185 E CB -0.373 29.373 29.700 0.077 0.000 0.741 185 E HN 0.541 nan 8.360 nan 0.000 0.458 186 L N -0.191 121.043 121.223 0.018 0.000 2.093 186 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 186 L C 2.363 179.250 176.870 0.028 0.000 1.085 186 L CA 1.137 55.978 54.840 0.002 0.000 0.755 186 L CB -0.340 41.682 42.059 -0.062 0.000 0.904 186 L HN 0.160 nan 8.230 nan 0.000 0.435 187 H N -0.638 118.409 119.070 -0.039 0.000 2.357 187 H HA -0.119 4.437 4.556 -0.000 0.000 0.301 187 H C 2.282 177.490 175.328 -0.200 0.000 1.082 187 H CA 1.251 57.271 56.048 -0.047 0.000 1.342 187 H CB 0.188 29.894 29.762 -0.094 0.000 1.389 187 H HN 0.200 nan 8.280 nan 0.000 0.511 188 E N 0.547 120.713 120.200 -0.058 0.000 2.051 188 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 188 E C 1.727 178.285 176.600 -0.070 0.000 0.991 188 E CA 1.128 57.457 56.400 -0.120 0.000 0.799 188 E CB -0.172 29.455 29.700 -0.121 0.000 0.748 188 E HN 0.550 nan 8.360 nan 0.000 0.449 189 D N 0.076 120.527 120.400 0.085 0.000 2.116 189 D HA -0.189 4.451 4.640 -0.000 0.000 0.193 189 D C 1.647 177.994 176.300 0.077 0.000 0.998 189 D CA 1.016 55.095 54.000 0.132 0.000 0.836 189 D CB -0.499 40.348 40.800 0.079 0.000 0.951 189 D HN 0.282 nan 8.370 nan 0.000 0.449 190 W N 1.140 122.335 121.300 -0.175 0.000 2.379 190 W HA 0.005 4.665 4.660 -0.000 0.000 0.307 190 W C 1.638 178.019 176.519 -0.230 0.000 1.200 190 W CA 0.937 58.144 57.345 -0.231 0.000 1.297 190 W CB -0.470 28.851 29.460 -0.232 0.000 1.140 190 W HN -0.086 nan 8.180 nan 0.000 0.507 191 L N 0.208 121.124 121.223 -0.512 0.000 2.640 191 L HA 0.108 4.448 4.340 -0.000 0.000 0.230 191 L C 1.315 177.957 176.870 -0.380 0.000 1.123 191 L CA -0.162 54.250 54.840 -0.712 0.000 0.900 191 L CB 0.033 41.462 42.059 -1.050 0.000 1.146 191 L HN 0.045 nan 8.230 nan 0.000 0.484 192 I N -2.084 118.302 120.570 -0.307 0.000 3.663 192 I HA 0.032 4.202 4.170 -0.000 0.000 0.263 192 I C 1.011 176.983 176.117 -0.241 0.000 1.104 192 I CA 0.005 61.131 61.300 -0.290 0.000 1.426 192 I CB -0.021 37.745 38.000 -0.390 0.000 1.771 192 I HN 0.137 nan 8.210 nan 0.000 0.402 193 H N 4.440 123.484 119.070 -0.045 0.000 2.933 193 H HA 0.198 4.754 4.556 -0.000 0.000 0.306 193 H C 0.458 175.758 175.328 -0.046 0.000 1.142 193 H CA 0.039 56.066 56.048 -0.035 0.000 1.193 193 H CB -0.634 29.113 29.762 -0.025 0.000 1.330 193 H HN 0.400 nan 8.280 nan 0.000 0.585 201 K N 1.734 122.096 120.400 -0.063 0.000 2.436 201 K HA 0.451 4.771 4.320 -0.000 0.000 0.275 201 K C -0.260 176.295 176.600 -0.075 0.000 0.999 201 K CA 0.022 56.279 56.287 -0.050 0.000 0.980 201 K CB 0.811 33.308 32.500 -0.005 0.000 0.919 201 K HN 0.691 nan 8.250 nan 0.000 0.484 202 V N 3.974 123.838 119.914 -0.083 0.000 2.448 202 V HA 0.286 4.406 4.120 -0.000 0.000 0.295 202 V C -0.407 175.660 176.094 -0.045 0.000 1.025 202 V CA -0.978 61.261 62.300 -0.101 0.000 0.859 202 V CB 1.534 33.255 31.823 -0.169 0.000 0.988 202 V HN 0.509 nan 8.190 nan 0.000 0.431 203 L N 5.694 126.905 121.223 -0.020 0.000 2.294 203 L HA 0.556 4.896 4.340 -0.000 0.000 0.283 203 L C -0.298 176.575 176.870 0.006 0.000 1.015 203 L CA -0.006 54.835 54.840 0.002 0.000 0.831 203 L CB 1.706 43.779 42.059 0.024 0.000 1.217 203 L HN 0.513 nan 8.230 nan 0.000 0.420 204 V N 5.908 125.818 119.914 -0.007 0.000 2.498 204 V HA 0.381 4.501 4.120 -0.000 0.000 0.279 204 V C 0.154 176.199 176.094 -0.083 0.000 1.048 204 V CA -0.479 61.796 62.300 -0.041 0.000 0.967 204 V CB 1.157 32.949 31.823 -0.052 0.000 0.988 204 V HN 0.497 nan 8.190 nan 0.000 0.473 205 L N 3.397 124.536 121.223 -0.140 0.000 2.365 205 L HA 0.519 4.859 4.340 -0.000 0.000 0.273 205 L C -0.379 176.396 176.870 -0.158 0.000 1.000 205 L CA -0.688 54.077 54.840 -0.126 0.000 0.819 205 L CB 2.114 44.095 42.059 -0.129 0.000 1.284 205 L HN 0.547 nan 8.230 nan 0.000 0.418 206 D N 2.545 122.883 120.400 -0.104 0.000 2.352 206 D HA 0.265 4.905 4.640 -0.000 0.000 0.245 206 D C 0.326 176.584 176.300 -0.070 0.000 1.224 206 D CA -0.061 53.882 54.000 -0.095 0.000 0.879 206 D CB 1.728 42.493 40.800 -0.059 0.000 1.057 206 D HN 0.603 nan 8.370 nan 0.000 0.491 207 A N 4.106 126.875 122.820 -0.085 0.000 2.507 207 A HA 0.175 4.495 4.320 -0.000 0.000 0.270 207 A C 0.442 178.013 177.584 -0.021 0.000 1.318 207 A CA -0.456 51.554 52.037 -0.044 0.000 0.924 207 A CB 0.106 19.073 19.000 -0.055 0.000 1.061 207 A HN 0.403 nan 8.150 nan 0.000 0.516 208 D N 0.000 120.385 120.400 -0.026 0.000 6.856 208 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 208 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 208 D CB 0.000 40.787 40.800 -0.021 0.000 0.688 208 D HN 0.000 nan 8.370 nan 0.000 0.683