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 2fpz_1_B DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV HYWMHFcGGS LIHPQWVLTA AHcVDLAALR DATA SEQUENCE VQLREQHLYY XXXQDQLLPV SRIIVHPQFY TAQIGADIAL LELEEPVKVS DATA SEQUENCE SHVHTVTLPP ASETFPPGMP cWVTGWGDVD NDXERLPFPL KQVKVPIMEN DATA SEQUENCE HIcDAKYVRI VRDDMLcAGN TRRDScQGDS GGPLVcKVNG TWLQAGVVSW DATA SEQUENCE GEXGcQPNRP GIYTRVTYYL DWIHHYVPK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.128 176.117 0.018 0.000 1.063 16 I CA 0.000 61.303 61.300 0.004 0.000 1.566 16 I CB 0.000 37.980 38.000 -0.033 0.000 1.214 17 V N 5.263 125.186 119.914 0.015 0.000 2.432 17 V HA 0.840 4.960 4.120 -0.000 0.000 0.275 17 V C 0.946 177.046 176.094 0.009 0.000 1.043 17 V CA 0.805 63.114 62.300 0.015 0.000 0.925 17 V CB 0.744 32.574 31.823 0.011 0.000 0.985 17 V HN 1.168 nan 8.190 nan 0.000 0.466 18 G N 3.798 112.606 108.800 0.014 0.000 2.584 18 G HA2 0.337 4.297 3.960 -0.000 0.000 0.229 18 G HA3 0.337 4.297 3.960 -0.000 0.000 0.229 18 G C 0.536 175.450 174.900 0.024 0.000 1.320 18 G CA -0.373 44.734 45.100 0.013 0.000 0.891 18 G HN 2.312 nan 8.290 nan 0.000 0.573 19 G N -1.223 107.596 108.800 0.032 0.000 2.633 19 G HA2 0.394 4.354 3.960 -0.000 0.000 0.263 19 G HA3 0.394 4.354 3.960 -0.000 0.000 0.263 19 G C 0.156 175.100 174.900 0.074 0.000 1.310 19 G CA 1.834 46.977 45.100 0.071 0.000 0.914 19 G HN 2.715 nan 8.290 nan 0.000 0.569 20 Q N -1.092 118.765 119.800 0.094 0.000 2.854 20 Q HA 0.583 4.923 4.340 -0.000 0.000 0.331 20 Q C -0.483 175.545 176.000 0.046 0.000 0.859 20 Q CA -0.475 55.368 55.803 0.067 0.000 0.787 20 Q CB 0.764 29.546 28.738 0.073 0.000 1.410 20 Q HN 0.841 nan 8.270 nan 0.000 0.510 21 E N 0.284 120.501 120.200 0.028 0.000 2.376 21 E HA 0.413 4.763 4.350 -0.000 0.000 0.266 21 E C -0.764 175.831 176.600 -0.008 0.000 1.009 21 E CA 0.075 56.474 56.400 -0.003 0.000 0.902 21 E CB 0.810 30.512 29.700 0.004 0.000 0.972 21 E HN 0.552 nan 8.360 nan 0.000 0.439 22 A N 5.720 128.521 122.820 -0.033 0.000 2.354 22 A HA 0.373 4.693 4.320 -0.000 0.000 0.269 22 A C -2.286 175.231 177.584 -0.112 0.000 1.109 22 A CA -1.388 50.639 52.037 -0.017 0.000 0.800 22 A CB 0.310 19.371 19.000 0.103 0.000 1.045 22 A HN 0.505 nan 8.150 nan 0.000 0.489 23 P HA 0.118 nan 4.420 nan 0.000 0.269 23 P C 0.854 178.006 177.300 -0.246 0.000 1.215 23 P CA -0.266 62.713 63.100 -0.201 0.000 0.780 23 P CB 0.505 32.054 31.700 -0.253 0.000 0.898 24 R N 1.926 122.326 120.500 -0.167 0.000 2.159 24 R HA -0.143 4.197 4.340 -0.000 0.000 0.237 24 R C 1.614 177.723 176.300 -0.318 0.000 1.131 24 R CA 2.179 58.192 56.100 -0.146 0.000 0.982 24 R CB -0.392 29.917 30.300 0.014 0.000 0.868 24 R HN 0.584 nan 8.270 nan 0.000 0.453 25 S N -0.464 115.035 115.700 -0.335 0.000 2.501 25 S HA 0.103 4.573 4.470 -0.000 0.000 0.220 25 S C 0.449 174.689 174.600 -0.600 0.000 0.997 25 S CA -0.098 57.856 58.200 -0.410 0.000 0.919 25 S CB 0.180 63.219 63.200 -0.268 0.000 0.778 25 S HN 0.056 nan 8.310 nan 0.000 0.523 26 K N 0.957 120.888 120.400 -0.781 0.000 2.126 26 K HA 0.158 4.478 4.320 -0.000 0.000 0.257 26 K C -0.440 175.375 176.600 -1.308 0.000 1.007 26 K CA -0.466 55.019 56.287 -1.337 0.000 0.928 26 K CB 0.200 31.545 32.500 -1.925 0.000 1.013 26 K HN 0.592 nan 8.250 nan 0.000 0.473 27 W N -0.403 120.243 121.300 -1.091 0.000 6.199 27 W HA -0.110 4.550 4.660 -0.000 0.000 0.416 27 W C -1.741 173.945 176.519 -1.390 0.000 1.636 27 W CA -0.801 55.616 57.345 -1.547 0.000 1.040 27 W CB -1.938 26.954 29.460 -0.948 0.000 2.854 27 W HN 0.563 nan 8.180 nan 0.000 1.467 28 P HA -0.189 nan 4.420 nan 0.000 0.225 28 P C 1.272 178.296 177.300 -0.459 0.000 1.148 28 P CA 2.194 64.855 63.100 -0.731 0.000 0.779 28 P CB -0.218 31.024 31.700 -0.763 0.000 0.780 29 W N -1.212 119.983 121.300 -0.176 0.000 3.197 29 W HA 0.314 4.974 4.660 -0.000 0.000 0.274 29 W C 0.496 177.009 176.519 -0.009 0.000 1.297 29 W CA -0.430 56.868 57.345 -0.079 0.000 1.662 29 W CB -1.535 27.890 29.460 -0.058 0.000 1.106 29 W HN -0.167 nan 8.180 nan 0.000 0.663 30 Q N 2.939 122.719 119.800 -0.035 0.000 2.330 30 Q HA 0.310 4.650 4.340 -0.000 0.000 0.279 30 Q C -0.191 175.915 176.000 0.177 0.000 1.024 30 Q CA 0.109 55.961 55.803 0.082 0.000 0.900 30 Q CB 1.077 29.752 28.738 -0.105 0.000 1.221 30 Q HN 0.286 nan 8.270 nan 0.000 0.396 31 V N 0.347 120.401 119.914 0.233 0.000 3.040 31 V HA 0.866 4.986 4.120 -0.000 0.000 0.312 31 V C -0.912 175.355 176.094 0.289 0.000 1.115 31 V CA -0.616 61.818 62.300 0.223 0.000 0.998 31 V CB 2.141 34.040 31.823 0.127 0.000 1.042 31 V HN 0.723 nan 8.190 nan 0.000 0.433 32 S N 2.589 118.373 115.700 0.139 0.000 2.502 32 S HA 0.730 5.200 4.470 -0.000 0.000 0.304 32 S C -0.780 173.768 174.600 -0.086 0.000 1.097 32 S CA -0.735 57.507 58.200 0.070 0.000 1.045 32 S CB 0.830 63.891 63.200 -0.232 0.000 1.019 32 S HN 0.824 nan 8.310 nan 0.000 0.481 33 L N 5.345 126.396 121.223 -0.286 0.000 2.292 33 L HA 0.615 4.955 4.340 -0.000 0.000 0.284 33 L C 0.255 176.914 176.870 -0.351 0.000 1.065 33 L CA -0.844 53.741 54.840 -0.426 0.000 0.806 33 L CB 0.781 42.329 42.059 -0.851 0.000 1.175 33 L HN 0.511 nan 8.230 nan 0.000 0.431 34 R N 2.654 123.227 120.500 0.122 0.000 2.637 34 R HA 0.589 4.929 4.340 -0.000 0.000 0.291 34 R C -0.888 175.823 176.300 0.685 0.000 0.963 34 R CA -0.783 55.563 56.100 0.409 0.000 0.901 34 R CB 2.497 33.024 30.300 0.378 0.000 1.160 34 R HN 0.357 nan 8.270 nan 0.000 0.457 35 V N 2.338 122.555 119.914 0.505 0.000 2.581 35 V HA 0.240 4.360 4.120 -0.000 0.000 0.303 35 V C -0.589 175.436 176.094 -0.114 0.000 1.041 35 V CA -0.846 61.550 62.300 0.160 0.000 0.907 35 V CB 1.511 33.191 31.823 -0.238 0.000 0.994 35 V HN 0.805 nan 8.190 nan 0.000 0.442 36 H N 6.365 125.128 119.070 -0.512 0.000 3.026 36 H HA 0.266 4.822 4.556 -0.000 0.000 0.289 36 H C -0.142 174.777 175.328 -0.682 0.000 1.022 36 H CA 0.350 55.714 56.048 -1.140 0.000 1.477 36 H CB -0.232 28.963 29.762 -0.945 0.000 1.510 36 H HN 0.715 nan 8.280 nan 0.000 0.535 37 Y N 1.926 122.012 120.300 -0.356 0.000 3.185 37 Y HA -0.211 4.339 4.550 -0.000 0.000 0.351 37 Y C -0.320 175.412 175.900 -0.279 0.000 1.269 37 Y CA -0.766 57.166 58.100 -0.280 0.000 1.494 37 Y CB 0.011 38.322 38.460 -0.248 0.000 1.260 37 Y HN 0.626 nan 8.280 nan 0.000 0.650 38 W N 4.763 126.042 121.300 -0.036 0.000 2.429 38 W HA 0.246 4.906 4.660 0.000 0.000 0.431 38 W C 0.337 176.838 176.519 -0.030 0.000 1.038 38 W CA -0.388 56.934 57.345 -0.039 0.000 1.635 38 W CB 0.030 29.542 29.460 0.088 0.000 1.721 38 W HN 0.507 nan 8.180 nan 0.000 0.366 39 M N 3.054 122.518 119.600 -0.226 0.000 2.217 39 M HA 0.135 4.615 4.480 -0.000 0.000 0.354 39 M C 0.306 176.731 176.300 0.208 0.000 1.225 39 M CA -0.481 54.726 55.300 -0.155 0.000 1.137 39 M CB 0.529 32.772 32.600 -0.595 0.000 1.576 39 M HN 0.402 nan 8.290 nan 0.000 0.461 40 H N 4.615 123.802 119.070 0.194 0.000 2.803 40 H HA 0.211 4.767 4.556 -0.000 0.000 0.330 40 H C -0.372 175.042 175.328 0.144 0.000 1.057 40 H CA 0.393 56.472 56.048 0.051 0.000 1.458 40 H CB 0.401 30.077 29.762 -0.144 0.000 1.470 40 H HN 0.628 nan 8.280 nan 0.000 0.560 41 F N 0.943 120.559 119.950 -0.557 0.000 2.819 41 F HA 0.431 4.958 4.527 -0.000 0.000 0.325 41 F C -0.458 175.104 175.800 -0.396 0.000 1.041 41 F CA -0.717 57.081 58.000 -0.336 0.000 1.184 41 F CB 0.038 38.944 39.000 -0.157 0.000 1.019 41 F HN 0.461 nan 8.300 nan 0.000 0.590 42 c N 0.597 118.421 118.600 -1.294 0.000 3.288 42 c HA 0.794 5.364 4.570 -0.000 0.000 0.318 42 c C 0.681 174.503 174.090 -0.447 0.000 1.356 42 c CA -0.467 55.441 56.329 -0.702 0.000 1.359 42 c CB 1.192 43.342 42.510 -0.600 0.000 1.688 42 c HN 0.704 nan 8.230 nan 0.000 0.467 43 G N -0.184 108.561 108.800 -0.093 0.000 2.557 43 G HA2 0.824 4.784 3.960 -0.000 0.000 0.302 43 G HA3 0.824 4.784 3.960 -0.000 0.000 0.302 43 G C -0.227 174.671 174.900 -0.004 0.000 1.311 43 G CA 0.205 45.354 45.100 0.082 0.000 1.030 43 G HN 1.486 nan 8.290 nan 0.000 0.509 44 G N -1.774 107.066 108.800 0.068 0.000 2.430 44 G HA2 0.637 4.597 3.960 -0.000 0.000 0.300 44 G HA3 0.637 4.597 3.960 -0.000 0.000 0.300 44 G C -0.986 173.987 174.900 0.121 0.000 1.330 44 G CA 0.420 45.556 45.100 0.060 0.000 0.813 44 G HN 1.660 nan 8.290 nan 0.000 0.487 45 S N -1.238 114.540 115.700 0.130 0.000 2.536 45 S HA 0.652 5.122 4.470 -0.000 0.000 0.271 45 S C -1.318 173.390 174.600 0.181 0.000 1.134 45 S CA -0.697 57.617 58.200 0.190 0.000 0.897 45 S CB 1.949 65.235 63.200 0.143 0.000 1.094 45 S HN 1.350 nan 8.310 nan 0.000 0.473 46 L N 3.318 124.679 121.223 0.229 0.000 2.313 46 L HA 0.535 4.875 4.340 -0.000 0.000 0.282 46 L C 0.541 177.536 176.870 0.208 0.000 1.092 46 L CA -0.176 54.793 54.840 0.216 0.000 0.831 46 L CB 0.317 42.504 42.059 0.213 0.000 1.159 46 L HN 0.843 nan 8.230 nan 0.000 0.442 47 I N 1.311 122.015 120.570 0.223 0.000 4.154 47 I HA 0.390 4.560 4.170 -0.000 0.000 0.334 47 I C -0.090 176.203 176.117 0.294 0.000 1.371 47 I CA -0.212 61.209 61.300 0.202 0.000 1.110 47 I CB 0.042 38.137 38.000 0.158 0.000 1.085 47 I HN 0.569 nan 8.210 nan 0.000 0.398 48 H N 1.039 120.238 119.070 0.215 0.000 3.081 48 H HA 0.231 4.787 4.556 -0.000 0.000 0.322 48 H C -2.806 172.657 175.328 0.225 0.000 1.266 48 H CA -0.744 55.444 56.048 0.235 0.000 1.279 48 H CB 2.161 32.109 29.762 0.311 0.000 1.954 48 H HN -0.308 nan 8.280 nan 0.000 0.530 49 P HA -0.105 nan 4.420 nan 0.000 0.222 49 P C 0.305 177.738 177.300 0.222 0.000 1.142 49 P CA 1.621 64.790 63.100 0.115 0.000 0.788 49 P CB 0.290 31.982 31.700 -0.013 0.000 0.767 50 Q N -4.079 116.001 119.800 0.466 0.000 2.164 50 Q HA 0.139 4.479 4.340 -0.000 0.000 0.226 50 Q C -0.474 175.377 176.000 -0.250 0.000 0.813 50 Q CA -0.158 55.687 55.803 0.070 0.000 0.978 50 Q CB 0.372 29.103 28.738 -0.012 0.000 1.149 50 Q HN 0.239 nan 8.270 nan 0.000 0.489 51 W N 0.478 121.875 121.300 0.162 0.000 2.883 51 W HA 0.578 5.238 4.660 -0.000 0.000 0.335 51 W C -0.962 175.609 176.519 0.087 0.000 1.083 51 W CA -0.750 56.641 57.345 0.076 0.000 1.233 51 W CB 1.485 30.957 29.460 0.020 0.000 1.412 51 W HN -0.339 nan 8.180 nan 0.000 0.490 52 V N 4.456 124.539 119.914 0.282 0.000 2.495 52 V HA 0.418 4.538 4.120 -0.000 0.000 0.298 52 V C -0.687 175.518 176.094 0.185 0.000 1.031 52 V CA -1.046 61.369 62.300 0.191 0.000 0.871 52 V CB 1.401 33.287 31.823 0.105 0.000 0.988 52 V HN 0.400 nan 8.190 nan 0.000 0.432 53 L N 4.900 126.213 121.223 0.150 0.000 2.307 53 L HA 0.855 5.195 4.340 -0.000 0.000 0.282 53 L C 0.031 176.947 176.870 0.077 0.000 1.051 53 L CA 1.149 56.062 54.840 0.122 0.000 0.804 53 L CB 1.690 43.813 42.059 0.106 0.000 1.197 53 L HN 0.864 nan 8.230 nan 0.000 0.431 54 T N 2.904 117.488 114.554 0.049 0.000 2.645 54 T HA 0.796 5.146 4.350 -0.000 0.000 0.300 54 T C -1.454 173.203 174.700 -0.072 0.000 1.210 54 T CA -0.063 62.028 62.100 -0.016 0.000 1.034 54 T CB 0.943 69.785 68.868 -0.042 0.000 1.537 54 T HN 0.900 nan 8.240 nan 0.000 0.492 55 A N 0.498 123.219 122.820 -0.164 0.000 2.306 55 A HA 0.755 5.075 4.320 -0.000 0.000 0.314 55 A C 1.421 178.774 177.584 -0.384 0.000 1.164 55 A CA 0.228 52.103 52.037 -0.270 0.000 0.822 55 A CB 0.506 19.296 19.000 -0.350 0.000 1.130 55 A HN 1.215 nan 8.150 nan 0.000 0.496 56 A N 1.185 123.682 122.820 -0.538 0.000 1.933 56 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 56 A C 1.782 178.926 177.584 -0.735 0.000 1.175 56 A CA 1.799 53.370 52.037 -0.776 0.000 0.628 56 A CB -1.024 17.122 19.000 -1.423 0.000 0.814 56 A HN 1.098 nan 8.150 nan 0.000 0.444 57 H N -1.911 116.787 119.070 -0.621 0.000 2.545 57 H HA -0.060 4.496 4.556 -0.000 0.000 0.282 57 H C 1.667 176.977 175.328 -0.031 0.000 1.020 57 H CA 1.319 57.281 56.048 -0.144 0.000 1.243 57 H CB -0.605 29.195 29.762 0.063 0.000 1.377 57 H HN 0.426 nan 8.280 nan 0.000 0.581 58 c N 1.479 119.866 118.600 -0.354 0.000 2.468 58 c HA 0.161 4.731 4.570 -0.000 0.000 0.277 58 c C 1.384 175.533 174.090 0.098 0.000 1.400 58 c CA 0.280 56.564 56.329 -0.075 0.000 1.770 58 c CB -0.511 41.926 42.510 -0.122 0.000 1.905 58 c HN 0.541 nan 8.230 nan 0.000 0.519 59 V N -1.882 118.028 119.914 -0.006 0.000 3.040 59 V HA 0.535 4.655 4.120 -0.000 0.000 0.312 59 V C -0.737 175.363 176.094 0.010 0.000 1.115 59 V CA -0.948 61.363 62.300 0.020 0.000 0.998 59 V CB 1.073 32.915 31.823 0.032 0.000 1.042 59 V HN 0.090 nan 8.190 nan 0.000 0.433 60 D N 1.073 121.469 120.400 -0.007 0.000 3.139 60 D HA -0.114 4.526 4.640 -0.000 0.000 0.212 60 D C 1.099 177.406 176.300 0.012 0.000 1.084 60 D CA 0.957 54.957 54.000 -0.000 0.000 0.777 60 D CB 0.446 41.242 40.800 -0.007 0.000 1.156 60 D HN 0.634 nan 8.370 nan 0.000 0.537 61 L N 3.844 125.076 121.223 0.014 0.000 2.043 61 L HA -0.263 4.077 4.340 -0.000 0.000 0.212 61 L C 2.492 179.384 176.870 0.037 0.000 1.075 61 L CA 1.487 56.340 54.840 0.021 0.000 0.752 61 L CB -0.592 41.470 42.059 0.005 0.000 0.891 61 L HN 0.634 nan 8.230 nan 0.000 0.432 62 A N 0.103 122.940 122.820 0.028 0.000 1.948 62 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 62 A C 2.306 179.960 177.584 0.117 0.000 1.177 62 A CA 1.826 53.888 52.037 0.041 0.000 0.636 62 A CB -0.632 18.370 19.000 0.003 0.000 0.815 62 A HN 0.436 nan 8.150 nan 0.000 0.449 63 A N -1.888 120.992 122.820 0.100 0.000 2.252 63 A HA 0.448 4.768 4.320 -0.000 0.000 0.207 63 A C 0.538 178.312 177.584 0.317 0.000 1.194 63 A CA 0.338 52.467 52.037 0.154 0.000 0.809 63 A CB -0.427 18.591 19.000 0.031 0.000 0.814 63 A HN 0.607 nan 8.150 nan 0.000 0.482 64 L N -0.030 121.362 121.223 0.281 0.000 2.346 64 L HA 0.685 5.025 4.340 -0.000 0.000 0.276 64 L C -0.653 176.303 176.870 0.143 0.000 1.006 64 L CA -0.467 54.541 54.840 0.279 0.000 0.817 64 L CB 1.452 43.614 42.059 0.171 0.000 1.272 64 L HN 0.126 nan 8.230 nan 0.000 0.421 65 R N 3.315 123.870 120.500 0.092 0.000 2.771 65 R HA 0.726 5.066 4.340 -0.000 0.000 0.274 65 R C -1.678 174.574 176.300 -0.081 0.000 0.987 65 R CA -0.835 55.162 56.100 -0.172 0.000 0.908 65 R CB 2.274 32.190 30.300 -0.641 0.000 1.213 65 R HN 0.464 nan 8.270 nan 0.000 0.468 66 V N 1.959 121.803 119.914 -0.116 0.000 2.555 66 V HA 0.312 4.432 4.120 -0.000 0.000 0.302 66 V C -0.511 175.530 176.094 -0.089 0.000 1.038 66 V CA -0.726 61.528 62.300 -0.076 0.000 0.887 66 V CB 1.924 33.717 31.823 -0.050 0.000 0.991 66 V HN 0.585 nan 8.190 nan 0.000 0.434 67 Q N 3.844 123.601 119.800 -0.072 0.000 2.325 67 Q HA 0.600 4.940 4.340 -0.000 0.000 0.270 67 Q C -1.117 174.873 176.000 -0.016 0.000 1.020 67 Q CA -0.251 55.508 55.803 -0.073 0.000 0.785 67 Q CB 1.520 30.179 28.738 -0.132 0.000 1.259 67 Q HN 0.681 nan 8.270 nan 0.000 0.452 68 L N 1.886 123.116 121.223 0.011 0.000 2.479 68 L HA 0.438 4.778 4.340 -0.000 0.000 0.248 68 L C 0.461 177.388 176.870 0.095 0.000 1.205 68 L CA -1.019 53.857 54.840 0.060 0.000 0.817 68 L CB 0.230 42.322 42.059 0.056 0.000 1.162 68 L HN 0.665 nan 8.230 nan 0.000 0.486 69 R N 1.574 122.142 120.500 0.115 0.000 2.504 69 R HA -0.107 4.233 4.340 -0.000 0.000 0.302 69 R C -0.622 175.782 176.300 0.173 0.000 0.893 69 R CA 0.921 57.104 56.100 0.138 0.000 1.138 69 R CB -0.248 30.063 30.300 0.018 0.000 0.880 69 R HN 0.563 nan 8.270 nan 0.000 0.415 70 E N 2.364 122.710 120.200 0.243 0.000 2.340 70 E HA 0.081 4.431 4.350 -0.000 0.000 0.273 70 E C -0.482 176.281 176.600 0.271 0.000 0.891 70 E CA -0.726 55.796 56.400 0.204 0.000 0.757 70 E CB 1.732 31.477 29.700 0.075 0.000 1.231 70 E HN 0.595 nan 8.360 nan 0.000 0.439 71 Q N 1.161 121.070 119.800 0.181 0.000 2.137 71 Q HA 0.032 4.372 4.340 -0.000 0.000 0.198 71 Q C -0.545 175.364 176.000 -0.151 0.000 0.960 71 Q CA 1.628 57.443 55.803 0.021 0.000 0.847 71 Q CB 0.240 28.993 28.738 0.025 0.000 0.915 71 Q HN 0.473 nan 8.270 nan 0.000 0.448 72 H N -1.345 117.880 119.070 0.259 0.000 2.679 72 H HA 0.413 4.969 4.556 -0.000 0.000 0.360 72 H C -1.112 174.321 175.328 0.175 0.000 1.105 72 H CA -0.765 55.471 56.048 0.312 0.000 1.196 72 H CB 1.286 31.217 29.762 0.282 0.000 1.636 72 H HN 0.016 nan 8.280 nan 0.000 0.531 73 L N 3.434 124.668 121.223 0.018 0.000 2.456 73 L HA -0.072 4.268 4.340 -0.000 0.000 0.272 73 L C 0.261 176.871 176.870 -0.434 0.000 1.189 73 L CA 0.315 54.761 54.840 -0.658 0.000 0.846 73 L CB -0.018 41.206 42.059 -1.393 0.000 1.111 73 L HN 0.884 nan 8.230 nan 0.000 0.475 74 Y N 0.041 120.268 120.300 -0.122 0.000 3.694 74 Y HA -0.366 4.184 4.550 -0.000 0.000 0.400 74 Y C 0.522 176.324 175.900 -0.165 0.000 1.200 74 Y CA 0.668 58.669 58.100 -0.164 0.000 2.245 74 Y CB -2.289 35.993 38.460 -0.298 0.000 0.883 74 Y HN 0.409 nan 8.280 nan 0.000 0.478 80 D N 1.938 122.369 120.400 0.051 0.000 2.472 80 D HA 0.058 4.698 4.640 -0.000 0.000 0.237 80 D C 0.290 176.587 176.300 -0.005 0.000 1.141 80 D CA 0.896 54.904 54.000 0.012 0.000 0.875 80 D CB 0.594 41.414 40.800 0.034 0.000 1.192 80 D HN 0.049 nan 8.370 nan 0.000 0.450 81 Q N 1.515 121.294 119.800 -0.035 0.000 3.412 81 Q HA 0.247 4.587 4.340 -0.000 0.000 0.219 81 Q C -0.752 175.196 176.000 -0.087 0.000 0.913 81 Q CA -0.322 55.453 55.803 -0.048 0.000 0.722 81 Q CB 0.877 29.599 28.738 -0.026 0.000 1.385 81 Q HN 0.297 nan 8.270 nan 0.000 0.461 82 L N 2.485 123.622 121.223 -0.144 0.000 2.416 82 L HA 0.348 4.688 4.340 -0.000 0.000 0.272 82 L C -0.218 176.529 176.870 -0.204 0.000 1.161 82 L CA -0.038 54.666 54.840 -0.226 0.000 0.845 82 L CB 0.296 42.099 42.059 -0.426 0.000 1.119 82 L HN 0.345 nan 8.230 nan 0.000 0.464 83 L N 5.419 126.534 121.223 -0.180 0.000 2.322 83 L HA 0.521 4.861 4.340 -0.000 0.000 0.281 83 L C -2.113 174.662 176.870 -0.159 0.000 1.014 83 L CA -1.981 52.774 54.840 -0.142 0.000 0.815 83 L CB 1.821 43.825 42.059 -0.093 0.000 1.247 83 L HN 0.393 nan 8.230 nan 0.000 0.421 84 P HA 0.172 nan 4.420 nan 0.000 0.274 84 P C -0.832 176.407 177.300 -0.102 0.000 1.237 84 P CA -0.316 62.708 63.100 -0.126 0.000 0.793 84 P CB 1.751 33.388 31.700 -0.105 0.000 0.977 85 V N 1.376 121.241 119.914 -0.083 0.000 2.581 85 V HA 0.194 4.314 4.120 -0.000 0.000 0.303 85 V C 1.578 177.619 176.094 -0.087 0.000 1.041 85 V CA 0.103 62.349 62.300 -0.089 0.000 0.907 85 V CB 1.348 33.136 31.823 -0.058 0.000 0.994 85 V HN 0.762 nan 8.190 nan 0.000 0.442 86 S N 3.619 119.245 115.700 -0.123 0.000 2.497 86 S HA 0.330 4.800 4.470 -0.000 0.000 0.221 86 S C 0.653 175.201 174.600 -0.086 0.000 1.037 86 S CA -0.227 57.913 58.200 -0.101 0.000 0.920 86 S CB 0.310 63.438 63.200 -0.120 0.000 0.800 86 S HN 0.684 nan 8.310 nan 0.000 0.505 87 R N -0.150 120.281 120.500 -0.115 0.000 2.626 87 R HA 0.613 4.953 4.340 -0.000 0.000 0.274 87 R C -1.774 174.499 176.300 -0.046 0.000 1.031 87 R CA -0.498 55.562 56.100 -0.066 0.000 0.898 87 R CB 1.889 32.159 30.300 -0.050 0.000 1.222 87 R HN 0.201 nan 8.270 nan 0.000 0.455 88 I N 3.659 124.226 120.570 -0.005 0.000 2.410 88 I HA 0.365 4.535 4.170 -0.000 0.000 0.286 88 I C -0.847 175.283 176.117 0.021 0.000 1.009 88 I CA -0.945 60.365 61.300 0.017 0.000 1.111 88 I CB 1.889 39.903 38.000 0.023 0.000 1.262 88 I HN 0.489 nan 8.210 nan 0.000 0.443 89 I N 7.873 128.456 120.570 0.022 0.000 2.418 89 I HA 0.550 4.720 4.170 -0.000 0.000 0.287 89 I C -1.247 174.945 176.117 0.125 0.000 1.008 89 I CA -0.308 60.982 61.300 -0.016 0.000 1.104 89 I CB 1.619 39.437 38.000 -0.303 0.000 1.264 89 I HN 0.182 nan 8.210 nan 0.000 0.438 90 V N 6.809 126.809 119.914 0.144 0.000 2.513 90 V HA 0.333 4.453 4.120 -0.000 0.000 0.299 90 V C -0.103 176.057 176.094 0.110 0.000 1.035 90 V CA -0.764 61.609 62.300 0.122 0.000 0.889 90 V CB 1.312 33.165 31.823 0.050 0.000 0.988 90 V HN 0.824 nan 8.190 nan 0.000 0.440 91 H N 7.799 126.688 119.070 -0.302 0.000 3.157 91 H HA 0.044 4.600 4.556 -0.000 0.000 0.299 91 H C -1.245 173.985 175.328 -0.164 0.000 0.961 91 H CA -0.584 55.086 56.048 -0.631 0.000 1.428 91 H CB 1.114 30.235 29.762 -1.069 0.000 1.459 91 H HN 0.424 nan 8.280 nan 0.000 0.566 92 P HA -0.200 nan 4.420 nan 0.000 0.223 92 P C 0.683 178.057 177.300 0.124 0.000 1.144 92 P CA 1.114 64.222 63.100 0.015 0.000 0.783 92 P CB 0.451 32.139 31.700 -0.019 0.000 0.771 93 Q N -1.375 118.594 119.800 0.282 0.000 2.451 93 Q HA 0.051 4.391 4.340 -0.000 0.000 0.206 93 Q C 0.599 176.702 176.000 0.171 0.000 0.947 93 Q CA -0.072 55.872 55.803 0.237 0.000 0.937 93 Q CB -0.347 28.561 28.738 0.283 0.000 1.025 93 Q HN 0.320 nan 8.270 nan 0.000 0.511 94 F N 0.130 120.106 119.950 0.044 0.000 2.443 94 F HA 0.050 4.577 4.527 -0.000 0.000 0.353 94 F C 0.636 176.489 175.800 0.089 0.000 1.101 94 F CA 0.043 58.043 58.000 -0.001 0.000 1.226 94 F CB 0.450 39.410 39.000 -0.067 0.000 1.140 94 F HN -0.083 nan 8.300 nan 0.000 0.557 95 Y N 2.340 121.874 120.300 -1.277 0.000 2.689 95 Y HA 0.174 4.724 4.550 -0.000 0.000 0.265 95 Y C -0.008 175.111 175.900 -1.301 0.000 1.175 95 Y CA 0.867 58.352 58.100 -1.025 0.000 1.120 95 Y CB 0.220 38.408 38.460 -0.453 0.000 1.356 95 Y HN 0.619 nan 8.280 nan 0.000 0.505 96 T N -1.917 111.952 114.554 -1.141 0.000 2.883 96 T HA 0.642 4.992 4.350 -0.000 0.000 0.301 96 T C 0.707 175.185 174.700 -0.370 0.000 1.158 96 T CA -0.275 61.404 62.100 -0.702 0.000 1.007 96 T CB 1.548 70.166 68.868 -0.417 0.000 1.186 96 T HN 0.203 nan 8.240 nan 0.000 0.499 97 A N 0.713 123.412 122.820 -0.202 0.000 1.969 97 A HA 0.003 4.323 4.320 -0.000 0.000 0.218 97 A C 2.092 179.255 177.584 -0.702 0.000 1.169 97 A CA 1.432 53.324 52.037 -0.242 0.000 0.635 97 A CB -0.917 17.896 19.000 -0.311 0.000 0.810 97 A HN 0.793 nan 8.150 nan 0.000 0.445 98 Q N -0.211 119.045 119.800 -0.907 0.000 2.224 98 Q HA 0.065 4.405 4.340 -0.000 0.000 0.203 98 Q C 1.778 177.529 176.000 -0.414 0.000 0.970 98 Q CA 1.201 56.415 55.803 -0.982 0.000 0.865 98 Q CB -0.343 27.898 28.738 -0.829 0.000 0.922 98 Q HN 0.765 nan 8.270 nan 0.000 0.445 99 I N -1.167 119.224 120.570 -0.297 0.000 2.333 99 I HA 0.070 4.240 4.170 -0.000 0.000 0.246 99 I C 1.067 177.126 176.117 -0.097 0.000 1.106 99 I CA 0.812 62.014 61.300 -0.163 0.000 1.411 99 I CB -0.016 37.897 38.000 -0.145 0.000 1.082 99 I HN 0.289 nan 8.210 nan 0.000 0.420 100 G N -0.678 108.076 108.800 -0.076 0.000 2.343 100 G HA2 0.263 4.222 3.960 -0.000 0.000 0.465 100 G HA3 0.263 4.222 3.960 -0.000 0.000 0.465 100 G C 0.108 175.030 174.900 0.037 0.000 1.282 100 G CA -0.390 44.709 45.100 -0.003 0.000 0.996 100 G HN 0.777 nan 8.290 nan 0.000 0.521 101 A N -1.136 121.646 122.820 -0.064 0.000 2.872 101 A HA -0.087 4.233 4.320 -0.000 0.000 0.273 101 A C 0.625 178.025 177.584 -0.308 0.000 1.442 101 A CA 1.966 53.757 52.037 -0.410 0.000 0.801 101 A CB -1.651 17.151 19.000 -0.331 0.000 1.031 101 A HN 2.185 nan 8.150 nan 0.000 0.582 102 D N 0.158 120.467 120.400 -0.151 0.000 2.545 102 D HA 0.495 5.135 4.640 -0.000 0.000 0.227 102 D C -0.143 175.950 176.300 -0.345 0.000 1.150 102 D CA 0.675 54.550 54.000 -0.208 0.000 1.046 102 D CB -0.426 40.410 40.800 0.058 0.000 1.098 102 D HN 0.696 nan 8.370 nan 0.000 0.502 103 I N 0.783 121.059 120.570 -0.490 0.000 2.841 103 I HA 0.656 4.826 4.170 -0.000 0.000 0.298 103 I C -1.774 174.188 176.117 -0.258 0.000 1.304 103 I CA -0.541 60.550 61.300 -0.349 0.000 1.019 103 I CB 1.734 39.490 38.000 -0.406 0.000 1.282 103 I HN 0.253 nan 8.210 nan 0.000 0.432 104 A N 6.448 129.265 122.820 -0.006 0.000 2.599 104 A HA 0.866 5.186 4.320 -0.000 0.000 0.290 104 A C -2.244 175.481 177.584 0.236 0.000 1.101 104 A CA -0.581 51.562 52.037 0.176 0.000 0.674 104 A CB 1.769 20.767 19.000 -0.003 0.000 1.277 104 A HN 0.600 nan 8.150 nan 0.000 0.419 105 L N 0.154 121.505 121.223 0.214 0.000 2.401 105 L HA 0.654 4.994 4.340 -0.000 0.000 0.266 105 L C -1.236 175.746 176.870 0.187 0.000 0.991 105 L CA -0.508 54.445 54.840 0.187 0.000 0.818 105 L CB 2.030 44.145 42.059 0.094 0.000 1.321 105 L HN 0.608 nan 8.230 nan 0.000 0.413 106 L N 2.134 123.474 121.223 0.194 0.000 2.349 106 L HA 0.512 4.851 4.340 -0.000 0.000 0.278 106 L C -0.455 176.345 176.870 -0.117 0.000 0.996 106 L CA -0.434 54.434 54.840 0.046 0.000 0.825 106 L CB 2.097 44.167 42.059 0.019 0.000 1.243 106 L HN 0.596 nan 8.230 nan 0.000 0.412 107 E N 3.986 123.927 120.200 -0.431 0.000 2.174 107 E HA 0.490 4.840 4.350 -0.000 0.000 0.282 107 E C -1.013 175.287 176.600 -0.501 0.000 0.992 107 E CA -0.653 55.161 56.400 -0.977 0.000 0.803 107 E CB 1.256 30.092 29.700 -1.440 0.000 1.090 107 E HN 0.494 nan 8.360 nan 0.000 0.396 108 L N 3.811 124.782 121.223 -0.421 0.000 2.453 108 L HA 0.161 4.501 4.340 -0.000 0.000 0.261 108 L C 1.381 178.123 176.870 -0.213 0.000 1.179 108 L CA -0.202 54.498 54.840 -0.233 0.000 0.813 108 L CB 0.636 42.604 42.059 -0.152 0.000 1.110 108 L HN 0.727 nan 8.230 nan 0.000 0.466 109 E N 0.258 120.373 120.200 -0.141 0.000 2.338 109 E HA -0.061 4.289 4.350 -0.000 0.000 0.197 109 E C -0.296 176.253 176.600 -0.085 0.000 1.007 109 E CA 0.729 57.064 56.400 -0.108 0.000 0.849 109 E CB 0.271 29.922 29.700 -0.081 0.000 0.774 109 E HN 0.459 nan 8.360 nan 0.000 0.506 110 E N -0.057 120.096 120.200 -0.079 0.000 2.390 110 E HA 0.330 4.680 4.350 -0.000 0.000 0.277 110 E C -2.707 173.872 176.600 -0.034 0.000 0.939 110 E CA -2.288 54.084 56.400 -0.047 0.000 0.769 110 E CB 1.657 31.337 29.700 -0.033 0.000 1.251 110 E HN -0.152 nan 8.360 nan 0.000 0.450 111 P HA 0.107 nan 4.420 nan 0.000 0.280 111 P C -0.216 177.100 177.300 0.026 0.000 1.244 111 P CA -0.478 62.642 63.100 0.034 0.000 0.784 111 P CB 0.698 32.433 31.700 0.058 0.000 0.913 112 V N 0.560 120.497 119.914 0.037 0.000 2.904 112 V HA 0.485 4.605 4.120 -0.000 0.000 0.305 112 V C 0.020 176.137 176.094 0.040 0.000 1.067 112 V CA -0.747 61.574 62.300 0.034 0.000 1.044 112 V CB 0.822 32.672 31.823 0.045 0.000 1.050 112 V HN 0.210 nan 8.190 nan 0.000 0.475 113 K N 2.923 123.344 120.400 0.036 0.000 2.205 113 K HA 0.531 4.851 4.320 -0.000 0.000 0.279 113 K C -0.194 176.440 176.600 0.057 0.000 1.027 113 K CA -0.257 56.053 56.287 0.038 0.000 0.932 113 K CB 1.549 34.066 32.500 0.029 0.000 1.032 113 K HN 0.951 nan 8.250 nan 0.000 0.466 114 V N -0.815 119.137 119.914 0.063 0.000 2.837 114 V HA 0.814 4.934 4.120 -0.000 0.000 0.310 114 V C 0.198 176.344 176.094 0.087 0.000 1.059 114 V CA -0.561 61.798 62.300 0.098 0.000 1.004 114 V CB 1.518 33.408 31.823 0.112 0.000 1.045 114 V HN 0.943 nan 8.190 nan 0.000 0.465 115 S N 0.562 116.340 115.700 0.129 0.000 2.703 115 S HA 0.377 4.847 4.470 -0.000 0.000 0.273 115 S C 0.770 175.474 174.600 0.173 0.000 1.178 115 S CA 0.017 58.281 58.200 0.106 0.000 0.838 115 S CB 0.782 64.040 63.200 0.097 0.000 1.178 115 S HN 1.987 nan 8.310 nan 0.000 0.494 116 S N -0.380 115.397 115.700 0.128 0.000 2.474 116 S HA -0.123 4.347 4.470 -0.000 0.000 0.235 116 S C 1.294 175.991 174.600 0.161 0.000 0.997 116 S CA 1.204 59.493 58.200 0.148 0.000 0.949 116 S CB -0.861 62.381 63.200 0.070 0.000 0.766 116 S HN 0.774 nan 8.310 nan 0.000 0.517 117 H N 0.119 119.226 119.070 0.062 0.000 2.547 117 H HA 0.408 4.964 4.556 -0.000 0.000 0.272 117 H C -0.502 174.815 175.328 -0.019 0.000 0.971 117 H CA 0.798 56.843 56.048 -0.005 0.000 1.245 117 H CB 0.744 30.499 29.762 -0.011 0.000 1.440 117 H HN 0.250 nan 8.280 nan 0.000 0.540 118 V N 3.767 123.767 119.914 0.144 0.000 2.559 118 V HA 0.243 4.363 4.120 -0.000 0.000 0.289 118 V C -0.586 175.614 176.094 0.177 0.000 1.036 118 V CA -0.731 61.622 62.300 0.090 0.000 0.887 118 V CB 1.629 33.521 31.823 0.116 0.000 1.022 118 V HN 0.493 nan 8.190 nan 0.000 0.442 119 H N 1.647 120.778 119.070 0.102 0.000 2.948 119 H HA 0.555 5.111 4.556 -0.000 0.000 0.315 119 H C -0.429 175.048 175.328 0.248 0.000 1.360 119 H CA -0.228 55.907 56.048 0.145 0.000 1.125 119 H CB 1.746 31.583 29.762 0.124 0.000 1.844 119 H HN 0.524 nan 8.280 nan 0.000 0.529 120 T N -0.767 114.023 114.554 0.393 0.000 2.860 120 T HA 0.370 4.720 4.350 -0.000 0.000 0.299 120 T C 0.299 175.202 174.700 0.337 0.000 1.045 120 T CA -0.521 61.769 62.100 0.316 0.000 1.071 120 T CB 1.292 70.294 68.868 0.224 0.000 0.985 120 T HN 0.449 nan 8.240 nan 0.000 0.537 121 V N 1.505 121.469 119.914 0.084 0.000 2.716 121 V HA 0.524 4.644 4.120 -0.000 0.000 0.304 121 V C 0.191 176.201 176.094 -0.141 0.000 1.053 121 V CA -0.504 61.582 62.300 -0.357 0.000 0.984 121 V CB 1.783 32.953 31.823 -1.088 0.000 1.021 121 V HN 1.193 nan 8.190 nan 0.000 0.467 122 T N 7.346 121.826 114.554 -0.123 0.000 2.806 122 T HA 0.473 4.823 4.350 -0.000 0.000 0.290 122 T C -0.126 174.576 174.700 0.003 0.000 0.966 122 T CA -0.143 61.957 62.100 0.002 0.000 1.060 122 T CB 0.683 69.585 68.868 0.058 0.000 0.927 122 T HN 0.526 nan 8.240 nan 0.000 0.485 123 L N 5.846 127.102 121.223 0.054 0.000 2.395 123 L HA 0.367 4.707 4.340 -0.000 0.000 0.269 123 L C -1.563 175.379 176.870 0.120 0.000 1.133 123 L CA -1.978 52.911 54.840 0.081 0.000 0.812 123 L CB 0.399 42.519 42.059 0.101 0.000 1.125 123 L HN 0.395 nan 8.230 nan 0.000 0.452 124 P HA 0.232 nan 4.420 nan 0.000 0.276 124 P C -2.668 174.705 177.300 0.122 0.000 1.244 124 P CA -1.495 61.716 63.100 0.185 0.000 0.801 124 P CB 0.258 32.180 31.700 0.371 0.000 1.006 125 P HA 0.087 nan 4.420 nan 0.000 0.275 125 P C 0.725 178.043 177.300 0.030 0.000 1.228 125 P CA -0.187 62.940 63.100 0.044 0.000 0.786 125 P CB 0.629 32.333 31.700 0.007 0.000 0.927 126 A N 3.075 125.919 122.820 0.039 0.000 2.009 126 A HA -0.233 4.087 4.320 -0.000 0.000 0.222 126 A C 2.083 179.662 177.584 -0.009 0.000 1.175 126 A CA 2.569 54.620 52.037 0.024 0.000 0.651 126 A CB -1.644 17.367 19.000 0.018 0.000 0.815 126 A HN 0.693 nan 8.150 nan 0.000 0.459 127 S N -0.833 114.848 115.700 -0.032 0.000 2.562 127 S HA 0.091 4.561 4.470 -0.000 0.000 0.221 127 S C 0.598 175.131 174.600 -0.111 0.000 0.975 127 S CA 0.475 58.641 58.200 -0.057 0.000 0.918 127 S CB -0.162 63.008 63.200 -0.051 0.000 0.772 127 S HN 0.499 nan 8.310 nan 0.000 0.531 128 E N 2.903 122.998 120.200 -0.175 0.000 2.324 128 E HA 0.194 4.544 4.350 -0.000 0.000 0.271 128 E C 1.012 177.361 176.600 -0.420 0.000 1.028 128 E CA 0.424 56.585 56.400 -0.398 0.000 0.890 128 E CB 0.981 30.304 29.700 -0.629 0.000 1.004 128 E HN 0.375 nan 8.360 nan 0.000 0.431 129 T N 1.672 116.007 114.554 -0.366 0.000 3.014 129 T HA 0.110 4.460 4.350 -0.000 0.000 0.250 129 T C 0.143 174.827 174.700 -0.027 0.000 1.060 129 T CA -0.188 61.825 62.100 -0.144 0.000 1.040 129 T CB -0.412 68.421 68.868 -0.059 0.000 0.971 129 T HN 0.451 nan 8.240 nan 0.000 0.497 130 F N 2.170 122.118 119.950 -0.002 0.000 2.572 130 F HA -0.095 4.432 4.527 -0.000 0.000 0.282 130 F C -2.087 173.704 175.800 -0.016 0.000 1.047 130 F CA -0.673 57.321 58.000 -0.010 0.000 1.022 130 F CB -1.963 37.027 39.000 -0.018 0.000 1.226 130 F HN 0.238 nan 8.300 nan 0.000 0.827 131 P HA 0.284 nan 4.420 nan 0.000 0.276 131 P C -2.478 174.855 177.300 0.055 0.000 1.261 131 P CA -1.552 61.583 63.100 0.059 0.000 0.800 131 P CB 0.660 32.374 31.700 0.025 0.000 1.066 132 P HA 0.106 nan 4.420 nan 0.000 0.267 132 P C 0.975 178.286 177.300 0.018 0.000 1.200 132 P CA 1.318 64.431 63.100 0.021 0.000 0.772 132 P CB -0.175 31.535 31.700 0.017 0.000 0.855 133 G N 1.148 109.954 108.800 0.010 0.000 2.234 133 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.235 133 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.235 133 G C 0.163 175.074 174.900 0.018 0.000 0.997 133 G CA 0.009 45.114 45.100 0.009 0.000 0.623 133 G HN 0.567 nan 8.290 nan 0.000 0.514 134 M N 3.656 123.278 119.600 0.035 0.000 2.219 134 M HA 0.479 4.959 4.480 -0.000 0.000 0.353 134 M C -1.877 174.452 176.300 0.048 0.000 1.304 134 M CA -2.113 53.226 55.300 0.064 0.000 1.115 134 M CB 0.428 33.103 32.600 0.126 0.000 1.664 134 M HN 0.070 nan 8.290 nan 0.000 0.459 135 P HA 0.203 nan 4.420 nan 0.000 0.279 135 P C -1.371 176.034 177.300 0.175 0.000 1.318 135 P CA -0.249 62.904 63.100 0.089 0.000 0.819 135 P CB -0.093 31.696 31.700 0.147 0.000 0.927 136 c N 3.888 122.509 118.600 0.036 0.000 2.707 136 c HA 0.669 5.239 4.570 -0.000 0.000 0.313 136 c C -0.601 173.433 174.090 -0.093 0.000 1.209 136 c CA -0.384 56.013 56.329 0.113 0.000 1.635 136 c CB 1.135 43.620 42.510 -0.041 0.000 2.206 136 c HN 0.558 nan 8.230 nan 0.000 0.485 137 W N 0.475 121.784 121.300 0.014 0.000 2.844 137 W HA 0.727 5.387 4.660 -0.000 0.000 0.340 137 W C -0.499 175.837 176.519 -0.304 0.000 1.093 137 W CA -0.715 56.540 57.345 -0.150 0.000 1.212 137 W CB 1.209 30.524 29.460 -0.240 0.000 1.422 137 W HN 0.478 nan 8.180 nan 0.000 0.515 138 V N 2.666 122.536 119.914 -0.074 0.000 2.680 138 V HA 0.869 4.989 4.120 -0.000 0.000 0.309 138 V C -0.592 175.360 176.094 -0.236 0.000 1.052 138 V CA -0.499 61.728 62.300 -0.121 0.000 0.908 138 V CB 1.845 33.692 31.823 0.040 0.000 1.001 138 V HN 0.627 nan 8.190 nan 0.000 0.431 139 T N 2.331 116.694 114.554 -0.319 0.000 2.906 139 T HA 0.993 5.343 4.350 -0.000 0.000 0.295 139 T C -0.208 174.295 174.700 -0.328 0.000 1.075 139 T CA -0.209 61.632 62.100 -0.432 0.000 1.005 139 T CB 1.731 70.133 68.868 -0.776 0.000 1.136 139 T HN 1.830 nan 8.240 nan 0.000 0.498 140 G N -0.341 108.204 108.800 -0.424 0.000 2.313 140 G HA2 0.364 4.324 3.960 -0.000 0.000 0.296 140 G HA3 0.364 4.324 3.960 -0.000 0.000 0.296 140 G C -1.356 173.293 174.900 -0.418 0.000 1.356 140 G CA -0.847 44.032 45.100 -0.368 0.000 0.833 140 G HN 0.683 nan 8.290 nan 0.000 0.552 141 W N 1.292 122.515 121.300 -0.130 0.000 3.015 141 W HA 0.414 5.074 4.660 -0.000 0.000 0.429 141 W C 1.025 177.502 176.519 -0.071 0.000 0.976 141 W CA -0.153 57.080 57.345 -0.187 0.000 2.086 141 W CB 0.858 30.011 29.460 -0.513 0.000 1.125 141 W HN 0.816 nan 8.180 nan 0.000 0.721 142 G N 0.800 109.710 108.800 0.184 0.000 0.000 142 G HA2 0.074 4.034 3.960 -0.000 0.000 0.000 142 G HA3 0.074 4.034 3.960 -0.000 0.000 0.000 142 G C -0.100 174.897 174.900 0.162 0.000 0.000 142 G CA -0.401 44.819 45.100 0.201 0.000 0.000 142 G HN -0.147 nan 8.290 nan 0.000 0.000 143 D N -0.717 119.773 120.400 0.151 0.000 2.478 143 D HA 0.048 4.688 4.640 -0.000 0.000 0.234 143 D C 1.639 177.996 176.300 0.094 0.000 1.154 143 D CA 0.087 54.164 54.000 0.127 0.000 0.874 143 D CB 1.529 42.395 40.800 0.110 0.000 1.198 143 D HN 0.224 nan 8.370 nan 0.000 0.455 144 V N -1.848 118.118 119.914 0.087 0.000 3.649 144 V HA 0.166 4.286 4.120 -0.000 0.000 0.275 144 V C 0.374 176.497 176.094 0.049 0.000 1.281 144 V CA 0.451 62.788 62.300 0.063 0.000 1.143 144 V CB -0.056 31.805 31.823 0.063 0.000 0.892 144 V HN 0.413 nan 8.190 nan 0.000 0.441 145 D N -0.893 119.538 120.400 0.052 0.000 2.807 145 D HA 0.166 4.806 4.640 -0.000 0.000 0.279 145 D C -1.265 175.062 176.300 0.045 0.000 1.247 145 D CA -0.638 53.386 54.000 0.040 0.000 0.749 145 D CB 0.916 41.737 40.800 0.035 0.000 1.264 145 D HN 0.064 nan 8.370 nan 0.000 0.421 146 N N 2.508 121.229 118.700 0.036 0.000 2.411 146 N HA 0.102 4.841 4.740 -0.000 0.000 0.265 146 N C -0.302 175.234 175.510 0.043 0.000 1.266 146 N CA 0.842 53.915 53.050 0.037 0.000 0.889 146 N CB 0.116 38.620 38.487 0.027 0.000 1.069 146 N HN 0.373 nan 8.380 nan 0.000 0.476 150 R N 1.445 122.016 120.500 0.118 0.000 2.679 150 R HA 0.339 4.679 4.340 -0.000 0.000 0.269 150 R C 0.432 176.838 176.300 0.178 0.000 1.076 150 R CA -0.734 55.463 56.100 0.163 0.000 1.160 150 R CB 0.025 30.440 30.300 0.192 0.000 1.054 150 R HN 0.496 nan 8.270 nan 0.000 0.507 151 L N 3.403 124.767 121.223 0.235 0.000 2.420 151 L HA 0.159 4.499 4.340 -0.000 0.000 0.198 151 L C -0.911 176.115 176.870 0.260 0.000 1.165 151 L CA -0.394 54.594 54.840 0.247 0.000 0.863 151 L CB -0.572 41.684 42.059 0.328 0.000 1.371 151 L HN 0.579 nan 8.230 nan 0.000 0.536 152 P HA -0.239 nan 4.420 nan 0.000 0.264 152 P C -0.506 176.974 177.300 0.300 0.000 1.293 152 P CA 0.542 63.630 63.100 -0.020 0.000 0.763 152 P CB -1.032 30.532 31.700 -0.226 0.000 1.152 153 F N -3.011 117.155 119.950 0.360 0.000 2.803 153 F HA -0.133 4.394 4.527 -0.000 0.000 0.323 153 F C -1.667 174.382 175.800 0.414 0.000 1.033 153 F CA -0.712 57.492 58.000 0.341 0.000 1.066 153 F CB -2.713 36.433 39.000 0.242 0.000 1.283 153 F HN 0.209 nan 8.300 nan 0.000 0.816 154 P HA 0.285 nan 4.420 nan 0.000 0.278 154 P C -0.078 177.292 177.300 0.117 0.000 1.238 154 P CA -0.488 62.716 63.100 0.173 0.000 0.794 154 P CB 1.774 33.522 31.700 0.080 0.000 0.955 155 L N 3.262 124.437 121.223 -0.080 0.000 2.477 155 L HA 0.162 4.502 4.340 -0.000 0.000 0.272 155 L C 0.277 176.922 176.870 -0.375 0.000 1.157 155 L CA 0.695 55.139 54.840 -0.660 0.000 0.889 155 L CB -0.473 41.198 42.059 -0.646 0.000 1.158 155 L HN 0.277 nan 8.230 nan 0.000 0.473 156 K N 4.481 124.652 120.400 -0.382 0.000 2.123 156 K HA 0.537 4.857 4.320 -0.000 0.000 0.248 156 K C -0.960 175.524 176.600 -0.193 0.000 0.969 156 K CA -0.754 55.423 56.287 -0.183 0.000 0.882 156 K CB 1.632 34.074 32.500 -0.096 0.000 1.080 156 K HN 0.764 nan 8.250 nan 0.000 0.441 157 Q N -0.579 119.190 119.800 -0.051 0.000 2.416 157 Q HA 0.724 5.064 4.340 -0.000 0.000 0.281 157 Q C -1.630 174.471 176.000 0.168 0.000 1.067 157 Q CA -1.080 54.725 55.803 0.004 0.000 0.809 157 Q CB 2.382 31.206 28.738 0.144 0.000 1.418 157 Q HN 0.304 nan 8.270 nan 0.000 0.411 158 V N 0.803 120.844 119.914 0.210 0.000 2.852 158 V HA 0.399 4.519 4.120 -0.000 0.000 0.300 158 V C -1.627 174.386 176.094 -0.134 0.000 1.205 158 V CA -0.668 61.694 62.300 0.103 0.000 0.940 158 V CB 2.230 34.056 31.823 0.004 0.000 1.047 158 V HN 0.846 nan 8.190 nan 0.000 0.429 159 K N 4.772 124.802 120.400 -0.617 0.000 2.339 159 K HA 0.647 4.967 4.320 -0.000 0.000 0.286 159 K C -0.662 175.650 176.600 -0.480 0.000 1.050 159 K CA -0.287 55.357 56.287 -1.071 0.000 0.956 159 K CB 1.179 32.815 32.500 -1.440 0.000 0.990 159 K HN 0.792 nan 8.250 nan 0.000 0.475 160 V N 2.396 122.090 119.914 -0.367 0.000 2.604 160 V HA 0.611 4.731 4.120 -0.000 0.000 0.305 160 V C -2.501 173.486 176.094 -0.177 0.000 1.043 160 V CA -2.480 59.697 62.300 -0.205 0.000 0.888 160 V CB 1.321 33.070 31.823 -0.123 0.000 0.995 160 V HN 0.751 nan 8.190 nan 0.000 0.429 161 P HA 0.392 nan 4.420 nan 0.000 0.286 161 P C -0.543 176.716 177.300 -0.067 0.000 1.269 161 P CA -0.228 62.819 63.100 -0.087 0.000 0.787 161 P CB 1.284 32.946 31.700 -0.064 0.000 0.920 162 I N 4.203 124.738 120.570 -0.057 0.000 2.575 162 I HA 0.282 4.452 4.170 -0.000 0.000 0.285 162 I C 0.831 176.939 176.117 -0.015 0.000 1.085 162 I CA -0.112 61.162 61.300 -0.043 0.000 1.403 162 I CB 0.417 38.406 38.000 -0.019 0.000 1.409 162 I HN 0.458 nan 8.210 nan 0.000 0.557 163 M N 4.708 124.303 119.600 -0.008 0.000 2.393 163 M HA 0.301 4.781 4.480 -0.000 0.000 0.299 163 M C -0.386 175.919 176.300 0.008 0.000 1.103 163 M CA -0.810 54.494 55.300 0.006 0.000 0.910 163 M CB 2.098 34.705 32.600 0.011 0.000 1.659 163 M HN 0.612 nan 8.290 nan 0.000 0.445 164 E N 3.274 123.484 120.200 0.018 0.000 2.442 164 E HA -0.007 4.343 4.350 -0.000 0.000 0.262 164 E C -0.003 176.585 176.600 -0.019 0.000 1.004 164 E CA 0.557 56.964 56.400 0.011 0.000 0.928 164 E CB 0.621 30.349 29.700 0.047 0.000 0.937 164 E HN 0.747 nan 8.360 nan 0.000 0.446 165 N N 2.517 121.159 118.700 -0.095 0.000 2.061 165 N HA -0.208 4.532 4.740 -0.000 0.000 0.193 165 N C 1.152 176.583 175.510 -0.133 0.000 1.030 165 N CA 1.739 54.697 53.050 -0.154 0.000 0.856 165 N CB -0.289 38.044 38.487 -0.256 0.000 1.023 165 N HN 0.535 nan 8.380 nan 0.000 0.424 166 H N -0.056 119.030 119.070 0.027 0.000 2.352 166 H HA -0.040 4.516 4.556 -0.000 0.000 0.299 166 H C 1.863 177.211 175.328 0.033 0.000 1.097 166 H CA 0.882 56.947 56.048 0.029 0.000 1.311 166 H CB -0.191 29.586 29.762 0.025 0.000 1.377 166 H HN 0.188 nan 8.280 nan 0.000 0.504 167 I N 0.151 120.803 120.570 0.136 0.000 2.202 167 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 167 I C 2.989 179.155 176.117 0.082 0.000 1.091 167 I CA 0.557 61.912 61.300 0.092 0.000 1.368 167 I CB -1.349 36.690 38.000 0.065 0.000 1.058 167 I HN 0.278 nan 8.210 nan 0.000 0.410 168 c N 1.217 119.860 118.600 0.070 0.000 2.413 168 c HA -0.245 4.325 4.570 -0.000 0.000 0.276 168 c C 2.708 176.888 174.090 0.150 0.000 1.236 168 c CA 1.746 58.134 56.329 0.097 0.000 1.735 168 c CB -1.049 41.487 42.510 0.044 0.000 2.031 168 c HN 0.569 nan 8.230 nan 0.000 0.474 169 D N 0.120 120.577 120.400 0.094 0.000 2.123 169 D HA -0.087 4.553 4.640 -0.000 0.000 0.196 169 D C 2.204 178.590 176.300 0.144 0.000 0.992 169 D CA 1.837 55.902 54.000 0.108 0.000 0.833 169 D CB -0.173 40.677 40.800 0.084 0.000 0.954 169 D HN 0.545 nan 8.370 nan 0.000 0.455 170 A N 0.269 123.161 122.820 0.119 0.000 1.902 170 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 170 A C 2.148 179.784 177.584 0.087 0.000 1.181 170 A CA 1.533 53.627 52.037 0.094 0.000 0.623 170 A CB -0.476 18.569 19.000 0.075 0.000 0.818 170 A HN 0.190 nan 8.150 nan 0.000 0.443 171 K N -1.750 118.704 120.400 0.091 0.000 2.057 171 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 171 K C 1.805 178.412 176.600 0.011 0.000 1.049 171 K CA 1.667 57.977 56.287 0.039 0.000 0.931 171 K CB -0.340 32.172 32.500 0.020 0.000 0.714 171 K HN 0.579 nan 8.250 nan 0.000 0.440 172 Y N 1.200 121.501 120.300 0.002 0.000 2.118 172 Y HA -0.174 4.376 4.550 -0.000 0.000 0.260 172 Y C 0.787 176.704 175.900 0.029 0.000 1.087 172 Y CA 0.952 59.059 58.100 0.011 0.000 1.075 172 Y CB -0.372 38.098 38.460 0.017 0.000 0.995 172 Y HN -0.307 nan 8.280 nan 0.000 0.475 173 V N 1.741 121.678 119.914 0.040 0.000 4.591 173 V HA -0.310 3.810 4.120 -0.000 0.000 0.449 173 V C 0.227 176.350 176.094 0.049 0.000 0.685 173 V CA 0.606 62.929 62.300 0.038 0.000 1.751 173 V CB -1.139 30.704 31.823 0.034 0.000 2.089 173 V HN 0.378 nan 8.190 nan 0.000 0.491 174 R N 4.106 124.635 120.500 0.049 0.000 2.484 174 R HA 0.260 4.600 4.340 -0.000 0.000 0.293 174 R C 1.026 177.358 176.300 0.053 0.000 1.023 174 R CA 0.178 56.311 56.100 0.056 0.000 1.037 174 R CB 0.357 30.689 30.300 0.053 0.000 0.951 174 R HN 0.735 nan 8.270 nan 0.000 0.418 175 I N 3.386 123.995 120.570 0.065 0.000 2.899 175 I HA -0.004 4.166 4.170 -0.000 0.000 0.257 175 I C 0.112 176.267 176.117 0.063 0.000 1.115 175 I CA 0.183 61.530 61.300 0.080 0.000 1.451 175 I CB 0.388 38.458 38.000 0.116 0.000 1.251 175 I HN 0.308 nan 8.210 nan 0.000 0.456 176 V N 4.288 124.195 119.914 -0.012 0.000 2.389 176 V HA 0.179 4.299 4.120 -0.000 0.000 0.264 176 V C 0.384 176.468 176.094 -0.018 0.000 1.049 176 V CA -0.242 62.023 62.300 -0.059 0.000 0.932 176 V CB 0.072 31.811 31.823 -0.139 0.000 1.011 176 V HN 0.240 nan 8.190 nan 0.000 0.475 177 R N 2.788 123.293 120.500 0.008 0.000 2.546 177 R HA 0.265 4.605 4.340 -0.000 0.000 0.266 177 R C 0.493 176.754 176.300 -0.065 0.000 1.086 177 R CA -0.858 55.230 56.100 -0.021 0.000 1.160 177 R CB 0.650 30.939 30.300 -0.019 0.000 1.138 177 R HN 0.541 nan 8.270 nan 0.000 0.567 178 D N 1.041 121.395 120.400 -0.077 0.000 2.218 178 D HA -0.150 4.490 4.640 -0.000 0.000 0.204 178 D C 0.913 177.095 176.300 -0.197 0.000 0.976 178 D CA 1.358 55.309 54.000 -0.082 0.000 0.853 178 D CB -0.143 40.663 40.800 0.010 0.000 0.939 178 D HN 0.563 nan 8.370 nan 0.000 0.481 179 D N -0.657 119.487 120.400 -0.426 0.000 2.336 179 D HA -0.018 4.622 4.640 -0.000 0.000 0.228 179 D C 0.552 176.748 176.300 -0.173 0.000 1.120 179 D CA -0.025 53.562 54.000 -0.688 0.000 0.839 179 D CB -0.021 40.127 40.800 -1.087 0.000 0.932 179 D HN 0.167 nan 8.370 nan 0.000 0.509 180 M N 0.250 119.802 119.600 -0.080 0.000 2.777 180 M HA 0.553 5.033 4.480 -0.000 0.000 0.307 180 M C -0.957 175.348 176.300 0.009 0.000 1.228 180 M CA -1.104 54.202 55.300 0.010 0.000 0.871 180 M CB 3.158 35.775 32.600 0.027 0.000 1.721 180 M HN -0.074 nan 8.290 nan 0.000 0.487 181 L N 0.108 121.352 121.223 0.035 0.000 2.482 181 L HA 0.610 4.949 4.340 -0.000 0.000 0.263 181 L C -1.897 175.005 176.870 0.054 0.000 0.957 181 L CA -0.466 54.389 54.840 0.025 0.000 0.836 181 L CB 1.834 43.902 42.059 0.015 0.000 1.324 181 L HN 0.810 nan 8.230 nan 0.000 0.406 182 c N 3.724 122.332 118.600 0.013 0.000 2.391 182 c HA 1.019 5.589 4.570 -0.000 0.000 0.339 182 c C 0.284 174.389 174.090 0.024 0.000 1.205 182 c CA -0.206 56.148 56.329 0.040 0.000 1.937 182 c CB 0.792 43.304 42.510 0.002 0.000 2.341 182 c HN 0.937 nan 8.230 nan 0.000 0.516 183 A N 1.803 124.678 122.820 0.092 0.000 2.604 183 A HA 0.954 5.274 4.320 -0.000 0.000 0.295 183 A C -0.369 177.261 177.584 0.076 0.000 1.067 183 A CA 0.369 52.419 52.037 0.021 0.000 0.683 183 A CB 0.957 19.869 19.000 -0.147 0.000 1.281 183 A HN 2.588 nan 8.150 nan 0.000 0.407 184 G N 0.617 109.422 108.800 0.008 0.000 2.603 184 G HA2 0.429 4.389 3.960 -0.000 0.000 0.686 184 G HA3 0.429 4.389 3.960 -0.000 0.000 0.686 184 G C -0.837 174.056 174.900 -0.011 0.000 1.286 184 G CA 0.389 45.490 45.100 0.001 0.000 0.871 184 G HN 2.494 nan 8.290 nan 0.000 0.568 185 N N -3.365 115.322 118.700 -0.020 0.000 3.574 185 N HA 0.646 5.386 4.740 -0.000 0.000 0.340 185 N C 1.052 176.546 175.510 -0.026 0.000 1.650 185 N CA 0.657 53.692 53.050 -0.025 0.000 0.762 185 N CB 0.021 38.491 38.487 -0.029 0.000 2.206 185 N HN 1.215 nan 8.380 nan 0.000 0.621 186 T N -3.084 111.454 114.554 -0.027 0.000 3.215 186 T HA 0.267 4.617 4.350 -0.000 0.000 0.254 186 T C 0.623 175.312 174.700 -0.018 0.000 1.149 186 T CA 0.504 62.590 62.100 -0.025 0.000 1.042 186 T CB -0.359 68.494 68.868 -0.025 0.000 0.966 186 T HN 0.507 nan 8.240 nan 0.000 0.534 187 R N -0.333 120.155 120.500 -0.020 0.000 2.576 187 R HA 0.333 4.673 4.340 -0.000 0.000 0.237 187 R C 0.077 176.366 176.300 -0.018 0.000 0.917 187 R CA -0.272 55.818 56.100 -0.016 0.000 1.002 187 R CB 0.836 31.125 30.300 -0.017 0.000 1.428 187 R HN 0.200 nan 8.270 nan 0.000 0.603 188 R N 1.034 121.519 120.500 -0.026 0.000 2.476 188 R HA 0.388 4.728 4.340 -0.000 0.000 0.305 188 R C -1.470 174.818 176.300 -0.020 0.000 0.965 188 R CA -0.564 55.517 56.100 -0.032 0.000 0.867 188 R CB 1.706 31.967 30.300 -0.065 0.000 1.176 188 R HN -0.122 nan 8.270 nan 0.000 0.447 189 D N 0.402 120.798 120.400 -0.006 0.000 2.764 189 D HA 0.157 4.797 4.640 -0.000 0.000 0.293 189 D C -0.982 175.327 176.300 0.014 0.000 1.287 189 D CA -0.317 53.690 54.000 0.011 0.000 0.768 189 D CB 1.706 42.505 40.800 -0.002 0.000 1.288 189 D HN 0.391 nan 8.370 nan 0.000 0.426 190 S N -0.476 115.229 115.700 0.009 0.000 2.730 190 S HA 0.822 5.292 4.470 -0.000 0.000 0.284 190 S C -0.054 174.536 174.600 -0.016 0.000 1.153 190 S CA -0.474 57.720 58.200 -0.009 0.000 0.995 190 S CB 1.628 64.788 63.200 -0.066 0.000 1.058 190 S HN 0.695 nan 8.310 nan 0.000 0.552 191 c N -0.335 118.270 118.600 0.007 0.000 3.336 191 c HA 0.548 5.118 4.570 -0.000 0.000 0.339 191 c C -1.248 172.880 174.090 0.063 0.000 1.468 191 c CA -0.487 55.860 56.329 0.030 0.000 1.287 191 c CB 1.051 43.587 42.510 0.044 0.000 1.682 191 c HN 1.035 nan 8.230 nan 0.000 0.451 192 Q N 0.686 120.535 119.800 0.082 0.000 2.304 192 Q HA 0.406 4.746 4.340 -0.000 0.000 0.301 192 Q C 1.026 177.115 176.000 0.148 0.000 1.063 192 Q CA 2.284 58.156 55.803 0.115 0.000 0.947 192 Q CB 0.202 29.006 28.738 0.110 0.000 1.201 192 Q HN 1.486 nan 8.270 nan 0.000 0.389 193 G N 2.362 111.267 108.800 0.174 0.000 2.254 193 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.225 193 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.225 193 G C 0.501 175.558 174.900 0.262 0.000 1.003 193 G CA 0.147 45.393 45.100 0.243 0.000 0.622 193 G HN 0.642 nan 8.290 nan 0.000 0.507 194 D N 1.178 121.674 120.400 0.160 0.000 2.354 194 D HA 0.205 4.845 4.640 -0.000 0.000 0.209 194 D C 1.269 177.610 176.300 0.069 0.000 1.015 194 D CA 0.655 54.721 54.000 0.110 0.000 0.867 194 D CB 0.189 41.018 40.800 0.048 0.000 0.933 194 D HN 0.361 nan 8.370 nan 0.000 0.520 195 S N -0.358 115.388 115.700 0.077 0.000 2.561 195 S HA 0.254 4.724 4.470 -0.000 0.000 0.294 195 S C 1.596 176.164 174.600 -0.054 0.000 1.294 195 S CA 0.858 59.087 58.200 0.049 0.000 1.055 195 S CB 0.894 64.188 63.200 0.157 0.000 0.819 195 S HN 0.485 nan 8.310 nan 0.000 0.503 196 G N 2.069 110.824 108.800 -0.075 0.000 2.253 196 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.251 196 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.251 196 G C 0.458 175.350 174.900 -0.012 0.000 0.998 196 G CA 0.050 45.097 45.100 -0.089 0.000 0.621 196 G HN 1.143 nan 8.290 nan 0.000 0.524 197 G N 0.834 109.645 108.800 0.018 0.000 2.651 197 G HA2 0.591 4.551 3.960 -0.000 0.000 0.260 197 G HA3 0.591 4.551 3.960 -0.000 0.000 0.260 197 G C -2.039 172.896 174.900 0.058 0.000 1.216 197 G CA -0.165 44.961 45.100 0.043 0.000 0.913 197 G HN 0.406 nan 8.290 nan 0.000 0.535 198 P HA 0.362 nan 4.420 nan 0.000 0.290 198 P C -1.202 176.089 177.300 -0.014 0.000 1.275 198 P CA -0.681 62.434 63.100 0.024 0.000 0.841 198 P CB 2.143 33.863 31.700 0.034 0.000 1.042 199 L N 4.780 125.966 121.223 -0.063 0.000 2.316 199 L HA 0.464 4.804 4.340 -0.000 0.000 0.280 199 L C -0.793 175.968 176.870 -0.182 0.000 1.006 199 L CA -0.808 53.920 54.840 -0.187 0.000 0.836 199 L CB 1.112 42.872 42.059 -0.499 0.000 1.221 199 L HN 0.224 nan 8.230 nan 0.000 0.418 200 V N 1.902 121.773 119.914 -0.072 0.000 2.628 200 V HA 0.781 4.901 4.120 -0.000 0.000 0.306 200 V C -0.402 175.894 176.094 0.336 0.000 1.045 200 V CA -0.605 61.747 62.300 0.086 0.000 0.905 200 V CB 1.244 33.184 31.823 0.194 0.000 0.997 200 V HN 0.852 nan 8.190 nan 0.000 0.436 201 c N 3.550 122.345 118.600 0.325 0.000 2.455 201 c HA 0.594 5.164 4.570 -0.000 0.000 0.320 201 c C 0.039 174.305 174.090 0.293 0.000 1.226 201 c CA -0.838 55.707 56.329 0.359 0.000 1.569 201 c CB 1.330 43.950 42.510 0.183 0.000 2.200 201 c HN 1.056 nan 8.230 nan 0.000 0.491 202 K N 2.077 122.454 120.400 -0.039 0.000 2.284 202 K HA 0.530 4.850 4.320 -0.000 0.000 0.287 202 K C -1.121 175.383 176.600 -0.161 0.000 1.081 202 K CA -0.007 55.986 56.287 -0.490 0.000 0.910 202 K CB 0.350 32.292 32.500 -0.930 0.000 1.088 202 K HN 0.601 nan 8.250 nan 0.000 0.478 203 V N 5.445 125.306 119.914 -0.088 0.000 2.444 203 V HA 0.156 4.276 4.120 -0.000 0.000 0.294 203 V C -0.255 175.804 176.094 -0.058 0.000 1.022 203 V CA -1.060 61.222 62.300 -0.029 0.000 0.850 203 V CB 1.374 33.218 31.823 0.036 0.000 0.992 203 V HN 0.975 nan 8.190 nan 0.000 0.426 204 N N 4.125 122.790 118.700 -0.059 0.000 2.714 204 N HA -0.219 4.521 4.740 -0.000 0.000 0.252 204 N C 1.220 176.691 175.510 -0.065 0.000 1.014 204 N CA 1.376 54.395 53.050 -0.052 0.000 0.735 204 N CB -0.883 37.583 38.487 -0.035 0.000 0.924 204 N HN 1.550 nan 8.380 nan 0.000 0.540 205 G N -1.697 107.039 108.800 -0.106 0.000 2.184 205 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.264 205 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.264 205 G C 0.205 175.023 174.900 -0.138 0.000 0.975 205 G CA 1.224 46.252 45.100 -0.121 0.000 0.642 205 G HN 1.182 nan 8.290 nan 0.000 0.536 206 T N -2.909 111.562 114.554 -0.138 0.000 2.876 206 T HA 0.566 4.916 4.350 -0.000 0.000 0.289 206 T C -0.399 174.252 174.700 -0.082 0.000 1.014 206 T CA -0.874 61.189 62.100 -0.063 0.000 0.986 206 T CB 1.673 70.558 68.868 0.029 0.000 1.021 206 T HN 0.383 nan 8.240 nan 0.000 0.458 207 W N 2.193 123.569 121.300 0.128 0.000 2.311 207 W HA 0.610 5.270 4.660 -0.000 0.000 0.310 207 W C -0.335 176.178 176.519 -0.010 0.000 1.274 207 W CA -0.914 56.500 57.345 0.114 0.000 1.215 207 W CB 0.720 30.313 29.460 0.221 0.000 1.227 207 W HN 0.448 nan 8.180 nan 0.000 0.523 208 L N 2.906 124.283 121.223 0.256 0.000 2.365 208 L HA 0.331 4.671 4.340 -0.000 0.000 0.273 208 L C 0.016 176.915 176.870 0.049 0.000 1.000 208 L CA -1.212 53.720 54.840 0.153 0.000 0.819 208 L CB 1.865 44.095 42.059 0.285 0.000 1.284 208 L HN 0.345 nan 8.230 nan 0.000 0.418 209 Q N 1.674 121.437 119.800 -0.063 0.000 2.369 209 Q HA 0.270 4.610 4.340 -0.000 0.000 0.247 209 Q C 0.599 176.499 176.000 -0.167 0.000 1.083 209 Q CA -0.067 55.650 55.803 -0.144 0.000 0.905 209 Q CB 1.482 30.123 28.738 -0.161 0.000 1.305 209 Q HN 0.854 nan 8.270 nan 0.000 0.465 210 A N 3.434 125.986 122.820 -0.446 0.000 1.970 210 A HA 0.267 4.587 4.320 -0.000 0.000 0.216 210 A C 0.805 178.191 177.584 -0.330 0.000 1.170 210 A CA 1.141 52.705 52.037 -0.788 0.000 0.645 210 A CB 0.210 18.195 19.000 -1.691 0.000 0.816 210 A HN 0.746 nan 8.150 nan 0.000 0.447 211 G N -2.544 106.116 108.800 -0.233 0.000 2.687 211 G HA2 0.498 4.458 3.960 -0.000 0.000 0.291 211 G HA3 0.498 4.458 3.960 -0.000 0.000 0.291 211 G C -1.751 173.191 174.900 0.070 0.000 1.420 211 G CA -0.227 44.843 45.100 -0.050 0.000 0.796 211 G HN 0.331 nan 8.290 nan 0.000 0.485 212 V N 0.457 120.479 119.914 0.181 0.000 2.531 212 V HA 0.362 4.482 4.120 -0.000 0.000 0.301 212 V C 0.294 176.506 176.094 0.198 0.000 1.034 212 V CA -0.734 61.659 62.300 0.155 0.000 0.865 212 V CB 1.636 33.502 31.823 0.072 0.000 0.995 212 V HN 0.639 nan 8.190 nan 0.000 0.424 213 V N 4.213 124.212 119.914 0.141 0.000 2.506 213 V HA 0.011 4.131 4.120 -0.000 0.000 0.296 213 V C 1.189 177.259 176.094 -0.040 0.000 1.004 213 V CA 1.472 63.698 62.300 -0.122 0.000 1.150 213 V CB 0.677 32.458 31.823 -0.070 0.000 0.911 213 V HN 1.099 nan 8.190 nan 0.000 0.476 214 S N 5.465 121.114 115.700 -0.085 0.000 2.942 214 S HA 0.331 4.801 4.470 -0.000 0.000 0.220 214 S C 0.160 174.925 174.600 0.276 0.000 0.945 214 S CA 0.234 58.550 58.200 0.194 0.000 0.851 214 S CB 0.452 63.812 63.200 0.268 0.000 0.820 214 S HN 0.887 nan 8.310 nan 0.000 0.624 215 W N -0.140 121.073 121.300 -0.144 0.000 2.894 215 W HA 0.618 5.278 4.660 -0.000 0.000 0.424 215 W C -0.452 176.001 176.519 -0.111 0.000 1.072 215 W CA -0.305 56.956 57.345 -0.140 0.000 1.194 215 W CB 0.228 29.601 29.460 -0.146 0.000 1.471 215 W HN 0.741 nan 8.180 nan 0.000 0.608 216 G N 0.312 109.140 108.800 0.048 0.000 2.347 216 G HA2 0.268 4.228 3.960 -0.000 0.000 0.303 216 G HA3 0.268 4.228 3.960 -0.000 0.000 0.303 216 G C -1.999 173.013 174.900 0.186 0.000 1.481 216 G CA -0.665 44.358 45.100 -0.129 0.000 0.914 216 G HN 0.812 nan 8.290 nan 0.000 0.638 220 c N 1.188 119.793 118.600 0.007 0.000 2.808 220 c HA 0.765 5.335 4.570 -0.000 0.000 0.261 220 c C -0.340 173.745 174.090 -0.009 0.000 1.574 220 c CA -0.621 55.708 56.329 -0.001 0.000 1.611 220 c CB -1.439 41.079 42.510 0.012 0.000 2.726 220 c HN 0.572 nan 8.230 nan 0.000 0.528 221 Q N -0.085 119.688 119.800 -0.044 0.000 2.898 221 Q HA 0.139 4.479 4.340 -0.000 0.000 0.228 221 Q C -3.142 172.809 176.000 -0.082 0.000 1.012 221 Q CA -0.830 54.940 55.803 -0.057 0.000 0.972 221 Q CB 0.513 29.214 28.738 -0.061 0.000 2.038 221 Q HN 0.030 nan 8.270 nan 0.000 0.497 222 P HA 0.023 nan 4.420 nan 0.000 0.261 222 P C 0.015 177.243 177.300 -0.120 0.000 1.173 222 P CA 0.551 63.605 63.100 -0.077 0.000 0.760 222 P CB 0.313 31.978 31.700 -0.057 0.000 0.783 223 N N 1.514 120.142 118.700 -0.120 0.000 2.708 223 N HA -0.191 4.549 4.740 -0.000 0.000 0.251 223 N C -0.520 174.786 175.510 -0.339 0.000 1.123 223 N CA 0.951 53.903 53.050 -0.165 0.000 0.739 223 N CB -0.783 37.620 38.487 -0.139 0.000 1.113 223 N HN 0.484 nan 8.380 nan 0.000 0.561 224 R N -0.541 119.762 120.500 -0.328 0.000 2.655 224 R HA 0.259 4.599 4.340 -0.000 0.000 0.261 224 R C -2.464 173.736 176.300 -0.167 0.000 1.624 224 R CA -1.060 54.713 56.100 -0.546 0.000 1.655 224 R CB 1.217 31.230 30.300 -0.479 0.000 1.356 224 R HN 0.131 nan 8.270 nan 0.000 0.684 225 P HA 0.032 nan 4.420 nan 0.000 0.271 225 P C 0.518 177.845 177.300 0.046 0.000 1.233 225 P CA -0.009 63.117 63.100 0.043 0.000 0.789 225 P CB 0.831 32.568 31.700 0.062 0.000 0.951 226 G N 1.025 109.823 108.800 -0.003 0.000 2.491 226 G HA2 0.427 4.386 3.960 -0.000 0.000 0.242 226 G HA3 0.427 4.386 3.960 -0.000 0.000 0.242 226 G C -0.246 174.542 174.900 -0.188 0.000 1.266 226 G CA -0.564 44.461 45.100 -0.125 0.000 0.844 226 G HN 0.407 nan 8.290 nan 0.000 0.571 227 I N 0.808 121.079 120.570 -0.497 0.000 2.441 227 I HA 0.405 4.575 4.170 -0.000 0.000 0.295 227 I C -0.959 174.884 176.117 -0.456 0.000 0.994 227 I CA -0.726 60.273 61.300 -0.502 0.000 1.144 227 I CB 1.888 39.223 38.000 -1.109 0.000 1.314 227 I HN 0.356 nan 8.210 nan 0.000 0.445 228 Y N 2.009 122.224 120.300 -0.142 0.000 2.570 228 Y HA 0.398 4.948 4.550 -0.000 0.000 0.345 228 Y C 0.281 176.184 175.900 0.005 0.000 1.014 228 Y CA -1.084 56.990 58.100 -0.044 0.000 1.063 228 Y CB 1.807 40.231 38.460 -0.061 0.000 1.272 228 Y HN 0.353 nan 8.280 nan 0.000 0.477 229 T N 2.496 117.168 114.554 0.196 0.000 2.794 229 T HA 0.203 4.553 4.350 -0.000 0.000 0.296 229 T C 0.096 174.898 174.700 0.170 0.000 0.949 229 T CA -0.601 61.591 62.100 0.154 0.000 1.101 229 T CB 0.132 69.051 68.868 0.086 0.000 0.905 229 T HN 0.411 nan 8.240 nan 0.000 0.516 230 R N 3.750 124.352 120.500 0.170 0.000 2.291 230 R HA 0.187 4.527 4.340 -0.000 0.000 0.333 230 R C 1.030 177.482 176.300 0.254 0.000 1.082 230 R CA -0.257 55.943 56.100 0.168 0.000 0.948 230 R CB -0.071 30.308 30.300 0.131 0.000 1.009 230 R HN 0.522 nan 8.270 nan 0.000 0.460 231 V N 3.347 123.386 119.914 0.209 0.000 2.324 231 V HA -0.320 3.800 4.120 -0.000 0.000 0.250 231 V C 2.413 178.654 176.094 0.245 0.000 1.060 231 V CA 2.489 64.929 62.300 0.233 0.000 1.042 231 V CB -0.776 31.136 31.823 0.148 0.000 0.650 231 V HN 0.975 nan 8.190 nan 0.000 0.450 232 T N -2.147 112.543 114.554 0.227 0.000 2.803 232 T HA -0.328 4.022 4.350 -0.000 0.000 0.269 232 T C 1.809 176.578 174.700 0.114 0.000 1.052 232 T CA 1.982 64.185 62.100 0.171 0.000 1.136 232 T CB -0.679 68.286 68.868 0.162 0.000 0.864 232 T HN 0.512 nan 8.240 nan 0.000 0.467 233 Y N 1.143 121.417 120.300 -0.044 0.000 2.421 233 Y HA 0.054 4.604 4.550 0.000 0.000 0.292 233 Y C 0.883 176.489 175.900 -0.491 0.000 1.136 233 Y CA 0.477 58.403 58.100 -0.289 0.000 1.255 233 Y CB -0.057 38.147 38.460 -0.427 0.000 0.991 233 Y HN 0.302 nan 8.280 nan 0.000 0.552 234 Y N -1.204 119.252 120.300 0.260 0.000 2.696 234 Y HA 0.195 4.745 4.550 -0.000 0.000 0.260 234 Y C 1.359 177.397 175.900 0.230 0.000 1.165 234 Y CA -0.469 57.791 58.100 0.267 0.000 1.189 234 Y CB -0.213 38.402 38.460 0.258 0.000 1.180 234 Y HN -0.004 nan 8.280 nan 0.000 0.538 235 L N -0.392 120.935 121.223 0.173 0.000 2.012 235 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 235 L C 1.661 178.511 176.870 -0.032 0.000 1.073 235 L CA 1.470 56.309 54.840 -0.002 0.000 0.748 235 L CB -0.178 41.907 42.059 0.042 0.000 0.891 235 L HN 0.195 nan 8.230 nan 0.000 0.431 236 D N -0.960 119.524 120.400 0.139 0.000 2.144 236 D HA -0.238 4.402 4.640 -0.000 0.000 0.199 236 D C 1.682 178.123 176.300 0.234 0.000 0.984 236 D CA 1.081 55.194 54.000 0.188 0.000 0.834 236 D CB -0.249 40.642 40.800 0.153 0.000 0.955 236 D HN 0.425 nan 8.370 nan 0.000 0.465 237 W N 1.511 122.903 121.300 0.153 0.000 2.379 237 W HA -0.066 4.594 4.660 -0.000 0.000 0.307 237 W C 2.063 178.693 176.519 0.184 0.000 1.200 237 W CA 1.030 58.496 57.345 0.202 0.000 1.297 237 W CB -0.457 29.224 29.460 0.369 0.000 1.140 237 W HN -0.136 nan 8.180 nan 0.000 0.507 238 I N 0.038 120.653 120.570 0.075 0.000 2.163 238 I HA -0.384 3.786 4.170 -0.000 0.000 0.243 238 I C 2.253 178.206 176.117 -0.273 0.000 1.085 238 I CA 1.514 62.668 61.300 -0.243 0.000 1.347 238 I CB -0.904 36.998 38.000 -0.164 0.000 1.044 238 I HN 0.025 nan 8.210 nan 0.000 0.408 239 H N -1.000 118.020 119.070 -0.085 0.000 2.545 239 H HA -0.177 4.379 4.556 -0.000 0.000 0.282 239 H C 1.930 177.132 175.328 -0.209 0.000 1.020 239 H CA 1.164 57.133 56.048 -0.132 0.000 1.243 239 H CB -0.753 28.973 29.762 -0.061 0.000 1.377 239 H HN 0.561 nan 8.280 nan 0.000 0.581 240 H N -0.872 118.015 119.070 -0.306 0.000 2.495 240 H HA -0.089 4.467 4.556 -0.000 0.000 0.287 240 H C 0.999 175.846 175.328 -0.801 0.000 1.033 240 H CA 1.225 56.941 56.048 -0.553 0.000 1.307 240 H CB 0.291 29.608 29.762 -0.741 0.000 1.401 240 H HN 0.207 nan 8.280 nan 0.000 0.555 241 Y N -1.170 118.944 120.300 -0.310 0.000 2.607 241 Y HA 0.223 4.773 4.550 -0.000 0.000 0.276 241 Y C 0.517 175.892 175.900 -0.876 0.000 1.117 241 Y CA -0.167 57.605 58.100 -0.546 0.000 1.273 241 Y CB 0.718 38.703 38.460 -0.791 0.000 1.282 241 Y HN -0.088 nan 8.280 nan 0.000 0.514 242 V N 3.594 123.090 119.914 -0.696 0.000 2.406 242 V HA 0.267 4.387 4.120 -0.000 0.000 0.272 242 V C -2.262 173.639 176.094 -0.322 0.000 1.043 242 V CA -2.228 59.601 62.300 -0.785 0.000 0.915 242 V CB 0.686 32.154 31.823 -0.593 0.000 0.988 242 V HN -0.047 nan 8.190 nan 0.000 0.466 243 P HA 0.179 nan 4.420 nan 0.000 0.267 243 P C -0.174 177.161 177.300 0.058 0.000 1.200 243 P CA -0.029 63.035 63.100 -0.059 0.000 0.772 243 P CB 0.641 32.364 31.700 0.039 0.000 0.855 244 K N 0.000 120.407 120.400 0.012 0.000 2.780 244 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 244 K CA 0.000 56.289 56.287 0.003 0.000 0.838 244 K CB 0.000 32.422 32.500 -0.131 0.000 1.064 244 K HN 0.000 nan 8.250 nan 0.000 0.543