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 2zhm_1_A DATA FIRST_RESID 6 DATA SEQUENCE SQAPYLSPAV PFSGTIQGGL QDGLQITVNG TVLSSSGTRF AVNFQTGFSG DATA SEQUENCE NDIAFHFNPR FEDGGYVVCN TRQNGSWGPE ERKTHMPFQK GMPFDLCFLV DATA SEQUENCE QSSDFKVMVN GILFVQYFHR VPFHRVDTIS VNGSVQLSYI SFQ 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.623 174.600 0.038 0.000 1.055 6 S CA 0.000 58.231 58.200 0.052 0.000 1.107 6 S CB 0.000 nan 63.200 nan 0.000 0.593 7 Q N 2.113 121.935 119.800 0.036 0.000 2.352 7 Q HA 0.661 5.006 4.340 0.009 0.000 0.260 7 Q C 0.414 176.454 176.000 0.066 0.000 0.976 7 Q CA -0.093 55.698 55.803 -0.019 0.000 0.881 7 Q CB 0.919 29.524 28.738 -0.222 0.000 1.235 7 Q HN 1.315 nan 8.270 nan 0.000 0.419 8 A N 5.494 128.310 122.820 -0.007 0.000 2.498 8 A HA 0.337 4.662 4.320 0.009 0.000 0.239 8 A C -2.139 175.449 177.584 0.006 0.000 1.068 8 A CA -1.085 50.944 52.037 -0.012 0.000 0.766 8 A CB -0.266 18.699 19.000 -0.057 0.000 1.003 8 A HN 0.698 nan 8.150 nan 0.000 0.497 9 P HA 0.170 nan 4.420 nan 0.000 0.274 9 P C -1.198 176.079 177.300 -0.039 0.000 1.231 9 P CA 0.088 63.209 63.100 0.035 0.000 0.790 9 P CB 0.259 31.945 31.700 -0.024 0.000 0.951 10 Y N 0.969 121.375 120.300 0.176 0.000 2.436 10 Y HA 0.251 4.806 4.550 0.008 0.000 0.343 10 Y C 0.795 176.702 175.900 0.012 0.000 1.008 10 Y CA 0.033 58.182 58.100 0.081 0.000 1.241 10 Y CB 0.180 38.631 38.460 -0.015 0.000 1.153 10 Y HN 0.069 nan 8.280 nan 0.000 0.521 11 L N 2.746 124.055 121.223 0.142 0.000 2.295 11 L HA 0.296 4.641 4.340 0.009 0.000 0.285 11 L C 0.579 177.477 176.870 0.047 0.000 1.035 11 L CA -0.814 54.078 54.840 0.086 0.000 0.806 11 L CB 1.340 43.430 42.059 0.051 0.000 1.214 11 L HN 0.723 nan 8.230 nan 0.000 0.426 12 S N 1.760 117.468 115.700 0.013 0.000 3.410 12 S HA -0.109 4.366 4.470 0.009 0.000 0.369 12 S C -2.027 172.542 174.600 -0.051 0.000 0.961 12 S CA -0.228 57.955 58.200 -0.028 0.000 1.248 12 S CB -1.644 61.550 63.200 -0.009 0.000 0.914 12 S HN 0.522 nan 8.310 nan 0.000 0.497 13 P HA 0.476 nan 4.420 nan 0.000 0.275 13 P C -0.111 177.125 177.300 -0.106 0.000 1.227 13 P CA -0.301 62.681 63.100 -0.196 0.000 0.781 13 P CB 0.725 31.955 31.700 -0.782 0.000 0.906 14 A N 3.298 126.131 122.820 0.022 0.000 2.388 14 A HA 0.367 4.692 4.320 0.009 0.000 0.257 14 A C 0.092 177.733 177.584 0.094 0.000 1.095 14 A CA -0.387 51.676 52.037 0.044 0.000 0.791 14 A CB 0.089 19.124 19.000 0.058 0.000 1.029 14 A HN 0.399 nan 8.150 nan 0.000 0.489 15 V N 4.824 124.772 119.914 0.057 0.000 2.481 15 V HA 0.369 4.494 4.120 0.009 0.000 0.286 15 V C -1.650 174.481 176.094 0.061 0.000 1.042 15 V CA -1.083 61.264 62.300 0.078 0.000 0.928 15 V CB 1.096 32.941 31.823 0.038 0.000 0.986 15 V HN 0.962 nan 8.190 nan 0.000 0.462 16 P HA 0.301 nan 4.420 nan 0.000 0.271 16 P C -1.135 176.247 177.300 0.136 0.000 1.216 16 P CA -0.074 63.079 63.100 0.090 0.000 0.776 16 P CB 0.631 32.365 31.700 0.056 0.000 0.881 17 F N 1.212 121.150 119.950 -0.020 0.000 2.551 17 F HA 0.540 5.073 4.527 0.010 0.000 0.316 17 F C -0.888 174.890 175.800 -0.036 0.000 1.089 17 F CA -0.256 57.718 58.000 -0.044 0.000 0.915 17 F CB 2.099 41.053 39.000 -0.077 0.000 1.186 17 F HN 0.241 nan 8.300 nan 0.000 0.456 18 S N 2.756 117.818 115.700 -1.064 0.000 2.571 18 S HA 0.802 5.277 4.470 0.009 0.000 0.284 18 S C -0.641 173.305 174.600 -1.090 0.000 1.128 18 S CA -0.678 57.033 58.200 -0.814 0.000 0.970 18 S CB 1.674 64.802 63.200 -0.121 0.000 1.039 18 S HN 1.080 nan 8.310 nan 0.000 0.485 19 G N 1.242 109.553 108.800 -0.815 0.000 2.682 19 G HA2 0.566 4.531 3.960 0.009 0.000 0.300 19 G HA3 0.566 4.531 3.960 0.009 0.000 0.300 19 G C -0.827 174.092 174.900 0.033 0.000 1.391 19 G CA -0.493 44.348 45.100 -0.430 0.000 0.990 19 G HN 0.514 nan 8.290 nan 0.000 0.501 20 T N 1.548 116.250 114.554 0.245 0.000 2.919 20 T HA 0.280 4.635 4.350 0.009 0.000 0.302 20 T C 0.539 175.327 174.700 0.146 0.000 1.031 20 T CA 0.437 62.630 62.100 0.155 0.000 1.127 20 T CB 0.555 69.536 68.868 0.189 0.000 0.952 20 T HN 0.273 nan 8.240 nan 0.000 0.540 21 I N 3.591 124.182 120.570 0.034 0.000 2.306 21 I HA 0.162 4.337 4.170 0.009 0.000 0.288 21 I C 0.739 176.794 176.117 -0.102 0.000 1.036 21 I CA -0.508 60.735 61.300 -0.094 0.000 1.221 21 I CB 0.780 38.837 38.000 0.095 0.000 1.385 21 I HN 0.486 nan 8.210 nan 0.000 0.472 22 Q N 5.004 124.687 119.800 -0.195 0.000 2.244 22 Q HA 0.167 4.513 4.340 0.009 0.000 0.278 22 Q C 1.209 177.177 176.000 -0.053 0.000 1.093 22 Q CA 0.745 56.489 55.803 -0.099 0.000 0.916 22 Q CB 0.631 29.299 28.738 -0.116 0.000 1.159 22 Q HN 1.031 nan 8.270 nan 0.000 0.384 23 G N 2.252 111.048 108.800 -0.007 0.000 2.176 23 G HA2 -0.226 3.739 3.960 0.009 0.000 0.253 23 G HA3 -0.226 3.739 3.960 0.009 0.000 0.253 23 G C 0.508 175.440 174.900 0.052 0.000 0.979 23 G CA -0.052 45.062 45.100 0.022 0.000 0.641 23 G HN 1.320 nan 8.290 nan 0.000 0.530 24 G N -1.015 107.818 108.800 0.054 0.000 2.855 24 G HA2 0.010 3.975 3.960 0.009 0.000 0.352 24 G HA3 0.010 3.975 3.960 0.009 0.000 0.352 24 G C 0.071 175.065 174.900 0.156 0.000 1.415 24 G CA -0.271 44.888 45.100 0.099 0.000 0.871 24 G HN 1.298 nan 8.290 nan 0.000 0.543 25 L N 0.781 122.136 121.223 0.221 0.000 2.490 25 L HA 0.284 4.629 4.340 0.009 0.000 0.274 25 L C 1.037 178.109 176.870 0.337 0.000 1.201 25 L CA 0.436 55.437 54.840 0.268 0.000 0.869 25 L CB 0.361 42.605 42.059 0.308 0.000 1.123 25 L HN 0.618 nan 8.230 nan 0.000 0.484 26 Q N 1.708 121.646 119.800 0.229 0.000 2.397 26 Q HA 0.229 4.574 4.340 0.009 0.000 0.275 26 Q C -1.125 174.917 176.000 0.070 0.000 1.090 26 Q CA -1.062 54.893 55.803 0.254 0.000 0.809 26 Q CB 2.659 31.490 28.738 0.155 0.000 1.362 26 Q HN 0.433 nan 8.270 nan 0.000 0.431 27 D N 0.283 120.746 120.400 0.105 0.000 2.472 27 D HA 0.093 4.738 4.640 0.009 0.000 0.248 27 D C 0.924 177.198 176.300 -0.043 0.000 1.174 27 D CA 2.190 56.134 54.000 -0.093 0.000 0.883 27 D CB 0.462 41.306 40.800 0.073 0.000 1.149 27 D HN 0.804 nan 8.370 nan 0.000 0.488 28 G N 2.922 111.670 108.800 -0.087 0.000 2.194 28 G HA2 -0.264 3.701 3.960 0.009 0.000 0.236 28 G HA3 -0.264 3.701 3.960 0.009 0.000 0.236 28 G C 0.328 175.236 174.900 0.013 0.000 0.987 28 G CA 0.168 45.253 45.100 -0.025 0.000 0.635 28 G HN 0.594 nan 8.290 nan 0.000 0.520 29 L N 1.341 122.576 121.223 0.020 0.000 2.453 29 L HA 0.626 4.971 4.340 0.009 0.000 0.272 29 L C 0.402 177.340 176.870 0.114 0.000 1.182 29 L CA 0.320 55.216 54.840 0.093 0.000 0.858 29 L CB 1.131 43.269 42.059 0.132 0.000 1.120 29 L HN 0.379 nan 8.230 nan 0.000 0.474 30 Q N 4.164 124.059 119.800 0.159 0.000 2.333 30 Q HA 0.571 4.917 4.340 0.009 0.000 0.268 30 Q C -1.544 174.595 176.000 0.233 0.000 1.007 30 Q CA -0.638 55.269 55.803 0.174 0.000 0.810 30 Q CB 1.206 30.017 28.738 0.123 0.000 1.264 30 Q HN 0.676 nan 8.270 nan 0.000 0.452 31 I N 2.910 123.659 120.570 0.299 0.000 2.378 31 I HA 0.330 4.506 4.170 0.009 0.000 0.291 31 I C -0.329 175.960 176.117 0.287 0.000 0.992 31 I CA -0.186 61.283 61.300 0.283 0.000 1.154 31 I CB 2.172 40.459 38.000 0.478 0.000 1.315 31 I HN 0.479 nan 8.210 nan 0.000 0.448 32 T N 5.567 120.196 114.554 0.126 0.000 2.794 32 T HA 0.575 4.930 4.350 0.009 0.000 0.280 32 T C -0.337 174.403 174.700 0.067 0.000 0.987 32 T CA -0.517 61.662 62.100 0.132 0.000 0.993 32 T CB 1.417 70.379 68.868 0.156 0.000 0.939 32 T HN 0.204 nan 8.240 nan 0.000 0.449 33 V N 4.871 124.841 119.914 0.094 0.000 2.350 33 V HA 0.440 4.566 4.120 0.009 0.000 0.285 33 V C 0.011 176.022 176.094 -0.138 0.000 1.014 33 V CA -1.009 61.312 62.300 0.035 0.000 0.831 33 V CB 1.206 33.196 31.823 0.277 0.000 1.000 33 V HN 0.801 nan 8.190 nan 0.000 0.433 34 N N 3.637 121.988 118.700 -0.581 0.000 2.392 34 N HA 0.766 5.511 4.740 0.009 0.000 0.283 34 N C -0.161 174.842 175.510 -0.845 0.000 1.003 34 N CA 0.310 52.859 53.050 -0.835 0.000 0.892 34 N CB 2.467 40.143 38.487 -1.352 0.000 1.193 34 N HN 0.826 nan 8.380 nan 0.000 0.487 35 G N 0.906 108.967 108.800 -1.232 0.000 2.494 35 G HA2 0.409 4.374 3.960 0.009 0.000 0.308 35 G HA3 0.409 4.374 3.960 0.009 0.000 0.308 35 G C -1.773 172.514 174.900 -1.021 0.000 1.263 35 G CA -0.332 44.168 45.100 -1.000 0.000 0.840 35 G HN 0.394 nan 8.290 nan 0.000 0.479 36 T N 0.164 114.441 114.554 -0.462 0.000 2.921 36 T HA 0.523 4.879 4.350 0.009 0.000 0.297 36 T C -0.459 174.249 174.700 0.013 0.000 1.013 36 T CA -0.325 61.686 62.100 -0.149 0.000 0.990 36 T CB 1.881 70.669 68.868 -0.132 0.000 1.023 36 T HN 0.534 nan 8.240 nan 0.000 0.447 37 V N 4.589 124.569 119.914 0.109 0.000 2.508 37 V HA 0.228 4.353 4.120 0.009 0.000 0.281 37 V C 0.565 176.594 176.094 -0.107 0.000 1.041 37 V CA -0.537 61.719 62.300 -0.073 0.000 1.016 37 V CB 0.278 32.078 31.823 -0.039 0.000 0.984 37 V HN 0.701 nan 8.190 nan 0.000 0.478 38 L N 4.038 125.181 121.223 -0.133 0.000 2.461 38 L HA 0.132 4.477 4.340 0.009 0.000 0.272 38 L C 1.614 178.396 176.870 -0.146 0.000 1.197 38 L CA 0.183 54.955 54.840 -0.114 0.000 0.836 38 L CB 0.573 42.578 42.059 -0.090 0.000 1.105 38 L HN 0.720 nan 8.230 nan 0.000 0.477 39 S N 0.256 115.887 115.700 -0.115 0.000 2.371 39 S HA -0.077 4.398 4.470 0.009 0.000 0.224 39 S C 0.830 175.358 174.600 -0.120 0.000 1.029 39 S CA 1.296 59.423 58.200 -0.122 0.000 0.978 39 S CB 0.062 63.214 63.200 -0.081 0.000 0.833 39 S HN 0.821 nan 8.310 nan 0.000 0.466 40 S N -0.075 115.572 115.700 -0.088 0.000 2.701 40 S HA 0.398 4.873 4.470 0.009 0.000 0.228 40 S C -0.336 174.233 174.600 -0.051 0.000 0.948 40 S CA -0.649 57.510 58.200 -0.067 0.000 1.129 40 S CB 0.642 63.812 63.200 -0.050 0.000 1.352 40 S HN 0.036 nan 8.310 nan 0.000 0.446 41 S N 1.519 117.186 115.700 -0.055 0.000 2.558 41 S HA 0.744 5.219 4.470 0.009 0.000 0.238 41 S C 0.610 175.198 174.600 -0.020 0.000 1.183 41 S CA -0.112 58.067 58.200 -0.034 0.000 1.185 41 S CB 0.435 63.614 63.200 -0.036 0.000 1.003 41 S HN 1.452 nan 8.310 nan 0.000 0.478 42 G N 1.467 110.257 108.800 -0.017 0.000 2.566 42 G HA2 -0.119 3.846 3.960 0.009 0.000 0.599 42 G HA3 -0.119 3.846 3.960 0.009 0.000 0.599 42 G C 0.123 175.037 174.900 0.024 0.000 1.292 42 G CA -0.152 44.953 45.100 0.009 0.000 0.922 42 G HN 0.595 nan 8.290 nan 0.000 0.514 43 T N -2.575 112.021 114.554 0.070 0.000 3.145 43 T HA 0.608 4.964 4.350 0.009 0.000 0.281 43 T C 0.585 175.421 174.700 0.227 0.000 1.003 43 T CA 0.461 62.653 62.100 0.152 0.000 0.901 43 T CB 0.248 69.179 68.868 0.106 0.000 1.112 43 T HN 0.809 nan 8.240 nan 0.000 0.535 44 R N 0.497 121.091 120.500 0.156 0.000 2.680 44 R HA 0.694 5.039 4.340 0.009 0.000 0.269 44 R C -1.718 174.661 176.300 0.131 0.000 1.026 44 R CA -0.996 55.132 56.100 0.046 0.000 0.889 44 R CB 1.800 32.047 30.300 -0.088 0.000 1.241 44 R HN 0.346 nan 8.270 nan 0.000 0.463 45 F N -0.813 119.045 119.950 -0.152 0.000 2.643 45 F HA 0.956 5.489 4.527 0.010 0.000 0.314 45 F C -1.546 174.116 175.800 -0.231 0.000 1.096 45 F CA -1.179 56.727 58.000 -0.156 0.000 0.953 45 F CB 1.895 40.807 39.000 -0.146 0.000 1.345 45 F HN 0.613 nan 8.300 nan 0.000 0.468 46 A N 1.310 124.092 122.820 -0.062 0.000 2.486 46 A HA 0.761 5.086 4.320 0.009 0.000 0.300 46 A C -1.999 175.568 177.584 -0.029 0.000 1.048 46 A CA -0.850 51.046 52.037 -0.235 0.000 0.696 46 A CB 1.713 20.610 19.000 -0.170 0.000 1.278 46 A HN 0.859 nan 8.150 nan 0.000 0.405 47 V N 2.935 122.795 119.914 -0.091 0.000 2.417 47 V HA 0.440 4.565 4.120 0.009 0.000 0.291 47 V C -0.689 175.209 176.094 -0.326 0.000 1.024 47 V CA -0.838 61.371 62.300 -0.151 0.000 0.861 47 V CB 1.596 33.366 31.823 -0.089 0.000 0.985 47 V HN 0.832 nan 8.190 nan 0.000 0.436 48 N N 3.683 122.174 118.700 -0.348 0.000 2.354 48 N HA 0.539 5.285 4.740 0.009 0.000 0.287 48 N C -1.274 173.978 175.510 -0.431 0.000 1.016 48 N CA -0.304 52.604 53.050 -0.236 0.000 0.871 48 N CB 2.042 40.517 38.487 -0.019 0.000 1.299 48 N HN 0.443 nan 8.380 nan 0.000 0.482 49 F N 1.926 121.798 119.950 -0.129 0.000 2.361 49 F HA 0.316 4.843 4.527 0.001 0.000 0.364 49 F C 0.826 176.645 175.800 0.033 0.000 1.117 49 F CA -0.577 57.399 58.000 -0.040 0.000 1.071 49 F CB 1.063 40.056 39.000 -0.012 0.000 1.188 49 F HN 0.286 nan 8.300 nan 0.000 0.464 50 Q N 0.554 120.424 119.800 0.117 0.000 2.544 50 Q HA 0.612 4.958 4.340 0.009 0.000 0.291 50 Q C -1.401 174.589 176.000 -0.017 0.000 1.068 50 Q CA -1.189 54.636 55.803 0.036 0.000 0.785 50 Q CB 2.014 30.726 28.738 -0.042 0.000 1.481 50 Q HN 0.334 nan 8.270 nan 0.000 0.430 51 T N 1.474 116.002 114.554 -0.044 0.000 2.762 51 T HA 0.585 4.940 4.350 0.009 0.000 0.303 51 T C 0.282 174.906 174.700 -0.125 0.000 0.977 51 T CA 0.566 62.621 62.100 -0.075 0.000 0.961 51 T CB 0.316 69.150 68.868 -0.056 0.000 0.944 51 T HN 0.989 nan 8.240 nan 0.000 0.481 52 G N 2.546 111.216 108.800 -0.218 0.000 2.698 52 G HA2 -0.217 3.748 3.960 0.009 0.000 0.233 52 G HA3 -0.217 3.748 3.960 0.009 0.000 0.233 52 G C 0.065 174.714 174.900 -0.417 0.000 1.352 52 G CA -0.388 44.531 45.100 -0.302 0.000 0.879 52 G HN 0.567 nan 8.290 nan 0.000 0.567 53 F N 1.417 121.340 119.950 -0.045 0.000 2.749 53 F HA 0.198 4.734 4.527 0.015 0.000 0.300 53 F C 2.787 178.551 175.800 -0.060 0.000 1.103 53 F CA 1.210 59.171 58.000 -0.064 0.000 1.342 53 F CB 0.380 39.339 39.000 -0.070 0.000 1.098 53 F HN 0.576 nan 8.300 nan 0.000 0.586 54 S N -0.206 115.538 115.700 0.073 0.000 2.387 54 S HA 0.089 4.565 4.470 0.009 0.000 0.226 54 S C 2.091 176.686 174.600 -0.008 0.000 1.026 54 S CA 0.959 59.176 58.200 0.030 0.000 0.972 54 S CB -0.679 62.524 63.200 0.004 0.000 0.814 54 S HN 0.527 nan 8.310 nan 0.000 0.477 55 G N 1.346 110.122 108.800 -0.039 0.000 2.143 55 G HA2 -0.315 3.650 3.960 0.009 0.000 0.249 55 G HA3 -0.315 3.650 3.960 0.009 0.000 0.249 55 G C 0.486 175.316 174.900 -0.117 0.000 0.981 55 G CA 0.467 45.529 45.100 -0.063 0.000 0.665 55 G HN 0.618 nan 8.290 nan 0.000 0.528 56 N N 0.141 118.773 118.700 -0.114 0.000 2.457 56 N HA 0.081 4.827 4.740 0.009 0.000 0.180 56 N C -0.137 175.261 175.510 -0.186 0.000 1.050 56 N CA 0.617 53.570 53.050 -0.162 0.000 0.906 56 N CB 0.203 38.624 38.487 -0.110 0.000 0.968 56 N HN 0.344 nan 8.380 nan 0.000 0.445 57 D N 0.973 121.294 120.400 -0.133 0.000 2.408 57 D HA 0.241 4.886 4.640 0.009 0.000 0.261 57 D C -0.764 175.497 176.300 -0.064 0.000 1.190 57 D CA -0.108 53.831 54.000 -0.102 0.000 0.910 57 D CB 1.196 41.957 40.800 -0.065 0.000 1.097 57 D HN 0.091 nan 8.370 nan 0.000 0.522 58 I N 1.808 122.330 120.570 -0.079 0.000 2.328 58 I HA 0.213 4.388 4.170 0.009 0.000 0.287 58 I C 1.484 177.696 176.117 0.159 0.000 1.012 58 I CA -0.443 60.875 61.300 0.030 0.000 1.195 58 I CB 1.874 39.882 38.000 0.014 0.000 1.350 58 I HN 0.253 nan 8.210 nan 0.000 0.464 59 A N 6.798 129.765 122.820 0.244 0.000 1.933 59 A HA -0.074 4.251 4.320 0.009 0.000 0.218 59 A C 0.590 178.494 177.584 0.533 0.000 1.175 59 A CA 1.566 53.828 52.037 0.375 0.000 0.628 59 A CB 0.106 19.365 19.000 0.432 0.000 0.814 59 A HN 0.556 nan 8.150 nan 0.000 0.444 60 F N -0.359 119.716 119.950 0.209 0.000 2.730 60 F HA 0.474 5.001 4.527 0.000 0.000 0.335 60 F C -1.125 174.724 175.800 0.080 0.000 1.212 60 F CA -1.983 56.017 58.000 0.001 0.000 1.016 60 F CB 0.725 39.447 39.000 -0.462 0.000 1.290 60 F HN 0.229 nan 8.300 nan 0.000 0.495 61 H N 6.387 125.510 119.070 0.089 0.000 2.556 61 H HA 0.466 5.028 4.556 0.010 0.000 0.310 61 H C -1.844 173.313 175.328 -0.285 0.000 1.057 61 H CA -0.516 55.499 56.048 -0.054 0.000 1.264 61 H CB 0.869 30.780 29.762 0.249 0.000 1.404 61 H HN 0.471 nan 8.280 nan 0.000 0.462 62 F N 5.831 125.278 119.950 -0.838 0.000 2.403 62 F HA 0.329 4.858 4.527 0.004 0.000 0.355 62 F C -1.014 174.336 175.800 -0.749 0.000 1.119 62 F CA -0.759 56.808 58.000 -0.722 0.000 1.007 62 F CB 0.711 39.334 39.000 -0.628 0.000 1.194 62 F HN 0.620 nan 8.300 nan 0.000 0.443 63 N N 7.640 125.631 118.700 -1.181 0.000 2.762 63 N HA 0.432 5.177 4.740 0.009 0.000 0.252 63 N C -3.163 171.720 175.510 -1.045 0.000 1.269 63 N CA -2.279 50.124 53.050 -1.079 0.000 0.799 63 N CB 1.282 39.167 38.487 -1.003 0.000 1.173 63 N HN 0.133 nan 8.380 nan 0.000 0.516 64 P HA 0.205 nan 4.420 nan 0.000 0.271 64 P C -0.840 175.880 177.300 -0.967 0.000 1.216 64 P CA 0.154 62.581 63.100 -1.122 0.000 0.771 64 P CB 0.594 31.509 31.700 -1.307 0.000 0.864 65 R N 2.829 122.753 120.500 -0.960 0.000 2.476 65 R HA 0.374 4.719 4.340 0.009 0.000 0.305 65 R C -0.726 175.160 176.300 -0.691 0.000 0.965 65 R CA -0.545 55.093 56.100 -0.769 0.000 0.867 65 R CB 1.025 30.763 30.300 -0.937 0.000 1.176 65 R HN 0.394 nan 8.270 nan 0.000 0.447 66 F N 2.370 122.210 119.950 -0.184 0.000 2.606 66 F HA 0.267 4.800 4.527 0.010 0.000 0.347 66 F C 0.210 175.984 175.800 -0.043 0.000 1.207 66 F CA -0.026 57.928 58.000 -0.076 0.000 1.306 66 F CB 0.283 39.264 39.000 -0.032 0.000 1.657 66 F HN 0.311 nan 8.300 nan 0.000 0.606 67 E N -0.124 120.109 120.200 0.055 0.000 2.372 67 E HA 0.193 4.548 4.350 0.009 0.000 0.279 67 E C -0.873 175.841 176.600 0.190 0.000 0.946 67 E CA -0.963 55.500 56.400 0.104 0.000 0.769 67 E CB 1.631 31.376 29.700 0.075 0.000 1.230 67 E HN 0.145 nan 8.360 nan 0.000 0.442 68 D N 1.277 121.762 120.400 0.141 0.000 2.751 68 D HA -0.224 4.421 4.640 0.009 0.000 0.233 68 D C 0.790 177.149 176.300 0.099 0.000 1.149 68 D CA 1.805 55.869 54.000 0.106 0.000 0.682 68 D CB -1.147 39.708 40.800 0.091 0.000 1.068 68 D HN 0.984 nan 8.370 nan 0.000 0.429 69 G N -1.214 107.644 108.800 0.095 0.000 2.217 69 G HA2 0.099 4.064 3.960 0.009 0.000 0.246 69 G HA3 0.099 4.064 3.960 0.009 0.000 0.246 69 G C 0.655 175.608 174.900 0.090 0.000 0.990 69 G CA 0.660 45.804 45.100 0.073 0.000 0.627 69 G HN 1.636 nan 8.290 nan 0.000 0.522 70 G N -1.044 107.836 108.800 0.133 0.000 3.421 70 G HA2 0.527 4.492 3.960 0.009 0.000 0.686 70 G HA3 0.527 4.492 3.960 0.009 0.000 0.686 70 G C -0.426 174.546 174.900 0.120 0.000 1.056 70 G CA 0.233 45.357 45.100 0.041 0.000 0.891 70 G HN 2.249 nan 8.290 nan 0.000 0.514 71 Y N -1.464 118.737 120.300 -0.165 0.000 2.725 71 Y HA 0.792 5.346 4.550 0.007 0.000 0.333 71 Y C -0.802 174.980 175.900 -0.196 0.000 1.242 71 Y CA -1.666 56.361 58.100 -0.122 0.000 1.059 71 Y CB 1.110 39.512 38.460 -0.098 0.000 1.306 71 Y HN 0.794 nan 8.280 nan 0.000 0.454 72 V N 2.210 122.089 119.914 -0.059 0.000 2.588 72 V HA 0.549 4.674 4.120 0.009 0.000 0.304 72 V C -0.764 175.238 176.094 -0.153 0.000 1.042 72 V CA -0.889 61.239 62.300 -0.288 0.000 0.877 72 V CB 1.579 33.297 31.823 -0.176 0.000 0.996 72 V HN 0.716 nan 8.190 nan 0.000 0.425 73 V N 3.372 123.101 119.914 -0.308 0.000 2.439 73 V HA 0.407 4.533 4.120 0.009 0.000 0.282 73 V C -0.100 175.880 176.094 -0.190 0.000 1.039 73 V CA -0.280 61.935 62.300 -0.142 0.000 0.913 73 V CB 1.521 33.261 31.823 -0.137 0.000 0.983 73 V HN 1.006 nan 8.190 nan 0.000 0.460 74 C N 5.111 124.418 119.300 0.011 0.000 2.379 74 C HA 0.787 5.252 4.460 0.009 0.000 0.323 74 C C 0.183 175.276 174.990 0.171 0.000 1.262 74 C CA -0.539 58.523 59.018 0.073 0.000 1.581 74 C CB 0.926 28.789 27.740 0.206 0.000 2.221 74 C HN 0.966 nan 8.230 nan 0.000 0.497 75 N N 0.200 119.019 118.700 0.198 0.000 3.179 75 N HA 0.554 5.299 4.740 0.009 0.000 0.250 75 N C -1.584 174.274 175.510 0.579 0.000 1.507 75 N CA -0.202 53.110 53.050 0.436 0.000 0.883 75 N CB 2.148 40.840 38.487 0.342 0.000 1.435 75 N HN 0.580 nan 8.380 nan 0.000 0.532 76 T N 0.784 115.712 114.554 0.623 0.000 2.886 76 T HA 0.488 4.843 4.350 0.009 0.000 0.292 76 T C -0.721 174.143 174.700 0.274 0.000 1.012 76 T CA -0.523 61.860 62.100 0.472 0.000 0.982 76 T CB 1.516 70.644 68.868 0.433 0.000 1.018 76 T HN 0.381 nan 8.240 nan 0.000 0.451 77 R N 2.118 122.565 120.500 -0.089 0.000 2.445 77 R HA 0.487 4.833 4.340 0.009 0.000 0.308 77 R C -1.018 175.136 176.300 -0.243 0.000 0.961 77 R CA -0.545 55.248 56.100 -0.512 0.000 0.862 77 R CB 0.923 30.492 30.300 -1.219 0.000 1.144 77 R HN 0.614 nan 8.270 nan 0.000 0.447 78 Q N 2.847 122.535 119.800 -0.187 0.000 2.292 78 Q HA 0.254 4.599 4.340 0.009 0.000 0.270 78 Q C -0.757 175.176 176.000 -0.112 0.000 1.024 78 Q CA -0.820 54.925 55.803 -0.097 0.000 0.768 78 Q CB 1.975 30.699 28.738 -0.025 0.000 1.250 78 Q HN 0.720 nan 8.270 nan 0.000 0.447 79 N N 1.514 120.153 118.700 -0.101 0.000 2.721 79 N HA -0.263 4.482 4.740 0.009 0.000 0.249 79 N C 0.588 176.029 175.510 -0.115 0.000 1.072 79 N CA 1.327 54.325 53.050 -0.087 0.000 0.710 79 N CB -1.024 37.430 38.487 -0.054 0.000 0.993 79 N HN 1.160 nan 8.380 nan 0.000 0.547 80 G N -1.973 106.717 108.800 -0.184 0.000 2.205 80 G HA2 -0.318 3.647 3.960 0.009 0.000 0.261 80 G HA3 -0.318 3.647 3.960 0.009 0.000 0.261 80 G C -0.004 174.733 174.900 -0.273 0.000 0.980 80 G CA 0.538 45.505 45.100 -0.222 0.000 0.632 80 G HN 0.528 nan 8.290 nan 0.000 0.533 81 S N 0.119 115.679 115.700 -0.232 0.000 2.442 81 S HA 0.563 5.038 4.470 0.009 0.000 0.297 81 S C -0.231 174.257 174.600 -0.186 0.000 1.131 81 S CA -0.582 57.525 58.200 -0.155 0.000 1.092 81 S CB 0.781 63.955 63.200 -0.043 0.000 0.998 81 S HN 0.345 nan 8.310 nan 0.000 0.478 82 W N 2.032 123.335 121.300 0.005 0.000 2.238 82 W HA 0.487 5.170 4.660 0.038 0.000 0.321 82 W C 1.095 177.639 176.519 0.043 0.000 1.293 82 W CA -0.332 57.021 57.345 0.014 0.000 1.204 82 W CB 0.497 29.953 29.460 -0.006 0.000 1.167 82 W HN 0.841 nan 8.180 nan 0.000 0.553 83 G N 3.005 112.026 108.800 0.368 0.000 2.510 83 G HA2 0.452 4.417 3.960 0.009 0.000 0.280 83 G HA3 0.452 4.417 3.960 0.009 0.000 0.280 83 G C -2.420 172.621 174.900 0.235 0.000 1.386 83 G CA -1.187 44.064 45.100 0.252 0.000 1.047 83 G HN 0.265 nan 8.290 nan 0.000 0.527 84 P HA 0.174 nan 4.420 nan 0.000 0.276 84 P C -0.495 176.908 177.300 0.171 0.000 1.235 84 P CA 0.072 63.258 63.100 0.143 0.000 0.772 84 P CB 1.099 32.864 31.700 0.110 0.000 0.871 85 E N 2.279 122.557 120.200 0.129 0.000 2.373 85 E HA 0.103 4.458 4.350 0.009 0.000 0.267 85 E C -0.186 176.500 176.600 0.144 0.000 1.032 85 E CA -0.062 56.417 56.400 0.132 0.000 0.889 85 E CB 0.625 30.362 29.700 0.062 0.000 0.984 85 E HN 0.433 nan 8.360 nan 0.000 0.425 86 E N 2.686 123.005 120.200 0.199 0.000 2.092 86 E HA 0.218 4.574 4.350 0.009 0.000 0.271 86 E C -0.723 175.962 176.600 0.142 0.000 0.919 86 E CA -0.364 56.146 56.400 0.183 0.000 0.760 86 E CB 1.142 31.008 29.700 0.277 0.000 1.106 86 E HN 0.152 nan 8.360 nan 0.000 0.408 87 R N 2.572 123.130 120.500 0.097 0.000 2.338 87 R HA 0.291 4.636 4.340 0.009 0.000 0.317 87 R C -0.384 175.968 176.300 0.087 0.000 0.968 87 R CA -0.820 55.342 56.100 0.103 0.000 0.849 87 R CB 1.272 31.610 30.300 0.063 0.000 1.128 87 R HN 0.141 nan 8.270 nan 0.000 0.448 88 K N 1.255 121.720 120.400 0.107 0.000 2.263 88 K HA 0.102 4.427 4.320 0.009 0.000 0.272 88 K C 0.220 176.928 176.600 0.181 0.000 1.033 88 K CA -0.344 56.005 56.287 0.103 0.000 0.884 88 K CB 1.040 33.530 32.500 -0.017 0.000 1.107 88 K HN 0.602 nan 8.250 nan 0.000 0.460 89 T N 0.755 115.385 114.554 0.126 0.000 3.393 89 T HA 0.169 4.524 4.350 0.009 0.000 0.248 89 T C -0.294 174.336 174.700 -0.117 0.000 0.992 89 T CA -0.252 61.859 62.100 0.018 0.000 0.929 89 T CB -0.696 68.122 68.868 -0.084 0.000 1.065 89 T HN 0.534 nan 8.240 nan 0.000 0.597 90 H N 0.812 119.980 119.070 0.163 0.000 2.572 90 H HA 0.639 5.199 4.556 0.008 0.000 0.359 90 H C -0.695 174.756 175.328 0.205 0.000 1.134 90 H CA -1.001 55.162 56.048 0.192 0.000 1.187 90 H CB 1.678 31.591 29.762 0.252 0.000 1.597 90 H HN 0.148 nan 8.280 nan 0.000 0.524 91 M N 5.330 125.034 119.600 0.173 0.000 2.023 91 M HA 0.321 4.806 4.480 0.009 0.000 0.325 91 M C -2.238 174.026 176.300 -0.061 0.000 0.963 91 M CA -2.394 52.909 55.300 0.006 0.000 0.928 91 M CB 1.203 33.783 32.600 -0.033 0.000 1.429 91 M HN 0.388 nan 8.290 nan 0.000 0.404 92 P HA 0.126 nan 4.420 nan 0.000 0.245 92 P C -0.548 176.426 177.300 -0.544 0.000 1.206 92 P CA 0.493 63.279 63.100 -0.523 0.000 0.781 92 P CB 0.028 31.120 31.700 -1.014 0.000 0.994 93 F N 0.093 119.994 119.950 -0.082 0.000 2.457 93 F HA 0.521 5.053 4.527 0.008 0.000 0.330 93 F C 0.953 176.906 175.800 0.255 0.000 1.069 93 F CA -0.466 57.590 58.000 0.093 0.000 1.009 93 F CB 0.962 40.069 39.000 0.179 0.000 1.276 93 F HN -0.310 nan 8.300 nan 0.000 0.492 94 Q N 0.757 120.824 119.800 0.445 0.000 2.289 94 Q HA 0.250 4.596 4.340 0.009 0.000 0.270 94 Q C -1.273 174.759 176.000 0.054 0.000 1.038 94 Q CA -1.060 54.897 55.803 0.255 0.000 0.812 94 Q CB 2.869 31.690 28.738 0.139 0.000 1.300 94 Q HN 0.526 nan 8.270 nan 0.000 0.427 95 K N 0.249 120.518 120.400 -0.219 0.000 2.484 95 K HA 0.125 4.450 4.320 0.009 0.000 0.280 95 K C 0.906 177.421 176.600 -0.141 0.000 1.013 95 K CA 1.174 57.250 56.287 -0.352 0.000 1.029 95 K CB 0.192 32.416 32.500 -0.459 0.000 0.902 95 K HN 0.971 nan 8.250 nan 0.000 0.481 96 G N 2.179 110.911 108.800 -0.113 0.000 2.176 96 G HA2 -0.226 3.739 3.960 0.009 0.000 0.253 96 G HA3 -0.226 3.739 3.960 0.009 0.000 0.253 96 G C 0.007 174.895 174.900 -0.020 0.000 0.979 96 G CA -0.189 44.873 45.100 -0.062 0.000 0.641 96 G HN 0.414 nan 8.290 nan 0.000 0.530 97 M N 1.404 121.018 119.600 0.023 0.000 2.404 97 M HA 0.434 4.919 4.480 0.009 0.000 0.338 97 M C -2.288 174.076 176.300 0.107 0.000 1.150 97 M CA -2.728 52.608 55.300 0.060 0.000 1.016 97 M CB 1.198 33.850 32.600 0.087 0.000 1.672 97 M HN -0.029 nan 8.290 nan 0.000 0.448 98 P HA 0.369 nan 4.420 nan 0.000 0.272 98 P C -1.307 176.046 177.300 0.087 0.000 1.223 98 P CA -0.002 63.076 63.100 -0.036 0.000 0.784 98 P CB 0.324 31.972 31.700 -0.087 0.000 0.923 99 F N -1.499 118.455 119.950 0.007 0.000 2.626 99 F HA 0.606 5.139 4.527 0.009 0.000 0.311 99 F C -1.143 174.651 175.800 -0.010 0.000 1.088 99 F CA -1.110 56.920 58.000 0.050 0.000 0.949 99 F CB 1.417 40.579 39.000 0.271 0.000 1.322 99 F HN 0.043 nan 8.300 nan 0.000 0.461 100 D N 2.524 123.036 120.400 0.187 0.000 2.408 100 D HA 0.420 5.066 4.640 0.009 0.000 0.243 100 D C -1.678 174.749 176.300 0.212 0.000 1.075 100 D CA -0.184 53.876 54.000 0.100 0.000 0.832 100 D CB 2.627 43.434 40.800 0.012 0.000 1.162 100 D HN 0.559 nan 8.370 nan 0.000 0.515 101 L N 3.549 124.924 121.223 0.253 0.000 2.325 101 L HA 0.430 4.776 4.340 0.009 0.000 0.281 101 L C -1.397 175.426 176.870 -0.079 0.000 1.004 101 L CA -0.650 54.243 54.840 0.088 0.000 0.823 101 L CB 1.372 43.584 42.059 0.255 0.000 1.236 101 L HN 0.420 nan 8.230 nan 0.000 0.415 102 C N 5.484 124.645 119.300 -0.232 0.000 2.408 102 C HA 0.700 5.165 4.460 0.009 0.000 0.321 102 C C -0.848 173.967 174.990 -0.291 0.000 1.245 102 C CA -0.663 58.279 59.018 -0.126 0.000 1.523 102 C CB 0.193 27.919 27.740 -0.023 0.000 2.178 102 C HN 0.704 nan 8.230 nan 0.000 0.488 103 F N 5.618 125.634 119.950 0.110 0.000 2.444 103 F HA 0.613 5.148 4.527 0.013 0.000 0.342 103 F C -0.090 175.778 175.800 0.114 0.000 1.121 103 F CA -0.694 57.387 58.000 0.134 0.000 0.997 103 F CB 1.494 40.604 39.000 0.183 0.000 1.130 103 F HN 0.368 nan 8.300 nan 0.000 0.454 104 L N 4.946 126.311 121.223 0.236 0.000 2.305 104 L HA 0.636 4.982 4.340 0.009 0.000 0.284 104 L C -0.967 175.917 176.870 0.024 0.000 1.013 104 L CA -0.630 54.273 54.840 0.107 0.000 0.819 104 L CB 1.340 43.421 42.059 0.035 0.000 1.227 104 L HN 0.353 nan 8.230 nan 0.000 0.417 105 V N 5.807 125.669 119.914 -0.088 0.000 2.455 105 V HA 0.397 4.523 4.120 0.009 0.000 0.273 105 V C 0.203 176.068 176.094 -0.381 0.000 1.045 105 V CA -0.393 61.674 62.300 -0.387 0.000 0.976 105 V CB 0.701 32.242 31.823 -0.470 0.000 0.993 105 V HN 0.762 nan 8.190 nan 0.000 0.475 106 Q N 2.392 121.936 119.800 -0.427 0.000 2.495 106 Q HA 0.480 4.825 4.340 0.009 0.000 0.283 106 Q C 1.204 177.058 176.000 -0.244 0.000 1.097 106 Q CA -0.663 54.972 55.803 -0.281 0.000 0.836 106 Q CB 1.862 30.479 28.738 -0.201 0.000 1.426 106 Q HN 0.635 nan 8.270 nan 0.000 0.459 107 S N 0.419 116.080 115.700 -0.065 0.000 2.383 107 S HA -0.154 4.322 4.470 0.009 0.000 0.229 107 S C 1.539 176.296 174.600 0.262 0.000 1.030 107 S CA 1.945 60.225 58.200 0.133 0.000 1.002 107 S CB -0.050 63.223 63.200 0.122 0.000 0.829 107 S HN 0.714 nan 8.310 nan 0.000 0.467 108 S N 0.560 116.325 115.700 0.109 0.000 2.505 108 S HA 0.167 4.642 4.470 0.009 0.000 0.216 108 S C 0.057 174.531 174.600 -0.211 0.000 1.018 108 S CA -0.194 58.096 58.200 0.150 0.000 0.911 108 S CB 0.098 63.419 63.200 0.202 0.000 0.818 108 S HN 0.613 nan 8.310 nan 0.000 0.497 109 D N -0.426 119.578 120.400 -0.661 0.000 2.671 109 D HA 0.332 4.977 4.640 0.009 0.000 0.273 109 D C -1.606 174.179 176.300 -0.859 0.000 1.264 109 D CA -0.656 52.747 54.000 -0.995 0.000 0.788 109 D CB 0.253 40.462 40.800 -0.985 0.000 1.324 109 D HN 0.090 nan 8.370 nan 0.000 0.424 110 F N 0.219 119.829 119.950 -0.566 0.000 2.404 110 F HA 0.371 4.895 4.527 -0.005 0.000 0.339 110 F C 0.992 176.673 175.800 -0.198 0.000 1.105 110 F CA -0.452 57.396 58.000 -0.253 0.000 1.087 110 F CB 1.610 40.520 39.000 -0.151 0.000 1.143 110 F HN -0.173 nan 8.300 nan 0.000 0.491 111 K N 2.902 123.344 120.400 0.070 0.000 2.159 111 K HA 0.630 4.955 4.320 0.009 0.000 0.266 111 K C -1.160 175.494 176.600 0.090 0.000 0.975 111 K CA -0.679 55.624 56.287 0.028 0.000 0.865 111 K CB 2.408 34.889 32.500 -0.032 0.000 1.087 111 K HN 0.332 nan 8.250 nan 0.000 0.446 112 V N 4.462 124.403 119.914 0.045 0.000 2.444 112 V HA 0.408 4.533 4.120 0.009 0.000 0.294 112 V C -0.208 175.853 176.094 -0.055 0.000 1.022 112 V CA -0.715 61.527 62.300 -0.097 0.000 0.850 112 V CB 1.487 33.255 31.823 -0.092 0.000 0.992 112 V HN 0.714 nan 8.190 nan 0.000 0.426 113 M N 4.494 124.014 119.600 -0.133 0.000 2.404 113 M HA 0.668 5.153 4.480 0.009 0.000 0.338 113 M C -1.083 175.141 176.300 -0.127 0.000 1.150 113 M CA -0.768 54.492 55.300 -0.067 0.000 1.016 113 M CB 2.284 34.854 32.600 -0.050 0.000 1.672 113 M HN 0.383 nan 8.290 nan 0.000 0.448 114 V N 3.439 123.283 119.914 -0.116 0.000 2.531 114 V HA 0.304 4.429 4.120 0.009 0.000 0.301 114 V C -0.140 175.864 176.094 -0.150 0.000 1.034 114 V CA -0.891 61.278 62.300 -0.218 0.000 0.865 114 V CB 1.628 33.121 31.823 -0.549 0.000 0.995 114 V HN 0.997 nan 8.190 nan 0.000 0.424 115 N N 3.911 122.564 118.700 -0.078 0.000 2.716 115 N HA -0.220 4.526 4.740 0.009 0.000 0.250 115 N C 1.158 176.647 175.510 -0.035 0.000 1.033 115 N CA 1.543 54.567 53.050 -0.043 0.000 0.727 115 N CB -1.074 37.379 38.487 -0.057 0.000 0.950 115 N HN 1.596 nan 8.380 nan 0.000 0.541 116 G N -1.513 107.271 108.800 -0.027 0.000 2.179 116 G HA2 -0.305 3.661 3.960 0.009 0.000 0.260 116 G HA3 -0.305 3.661 3.960 0.009 0.000 0.260 116 G C 0.024 174.914 174.900 -0.016 0.000 0.977 116 G CA 0.450 45.540 45.100 -0.016 0.000 0.641 116 G HN 0.524 nan 8.290 nan 0.000 0.533 117 I N 0.561 121.117 120.570 -0.023 0.000 2.465 117 I HA 0.435 4.610 4.170 0.009 0.000 0.291 117 I C 0.211 176.336 176.117 0.013 0.000 1.014 117 I CA -1.282 60.013 61.300 -0.008 0.000 1.093 117 I CB 1.801 39.795 38.000 -0.011 0.000 1.267 117 I HN 0.033 nan 8.210 nan 0.000 0.431 118 L N 5.821 127.054 121.223 0.016 0.000 2.513 118 L HA -0.013 4.332 4.340 0.009 0.000 0.272 118 L C 0.043 176.965 176.870 0.086 0.000 1.187 118 L CA 0.959 55.817 54.840 0.030 0.000 0.895 118 L CB 0.072 42.131 42.059 -0.000 0.000 1.147 118 L HN 0.580 nan 8.230 nan 0.000 0.483 119 F N 5.602 125.521 119.950 -0.052 0.000 2.399 119 F HA 0.409 4.940 4.527 0.008 0.000 0.282 119 F C 0.219 176.035 175.800 0.027 0.000 1.027 119 F CA 0.697 58.680 58.000 -0.028 0.000 1.333 119 F CB 0.441 39.428 39.000 -0.021 0.000 1.132 119 F HN 0.262 nan 8.300 nan 0.000 0.590 120 V N 1.442 121.258 119.914 -0.164 0.000 3.178 120 V HA 0.348 4.474 4.120 0.009 0.000 0.302 120 V C -1.743 174.333 176.094 -0.029 0.000 1.262 120 V CA -0.596 61.576 62.300 -0.213 0.000 1.030 120 V CB 2.169 33.827 31.823 -0.276 0.000 1.074 120 V HN 0.414 nan 8.190 nan 0.000 0.438 121 Q N 3.359 123.122 119.800 -0.061 0.000 2.301 121 Q HA 0.638 4.983 4.340 0.009 0.000 0.267 121 Q C -1.981 173.973 176.000 -0.077 0.000 1.035 121 Q CA -0.722 55.006 55.803 -0.125 0.000 0.856 121 Q CB 2.665 31.210 28.738 -0.322 0.000 1.337 121 Q HN 0.744 nan 8.270 nan 0.000 0.450 122 Y N 1.643 121.736 120.300 -0.346 0.000 2.322 122 Y HA 0.421 4.968 4.550 -0.004 0.000 0.324 122 Y C -1.740 173.931 175.900 -0.381 0.000 1.027 122 Y CA -1.314 56.586 58.100 -0.333 0.000 1.179 122 Y CB 1.070 39.132 38.460 -0.663 0.000 1.136 122 Y HN 0.694 nan 8.280 nan 0.000 0.449 123 F N 5.002 124.641 119.950 -0.518 0.000 2.484 123 F HA 0.173 4.701 4.527 0.002 0.000 0.360 123 F C 0.883 176.421 175.800 -0.437 0.000 1.101 123 F CA 0.038 57.776 58.000 -0.436 0.000 1.251 123 F CB 0.393 39.223 39.000 -0.283 0.000 1.132 123 F HN 0.437 nan 8.300 nan 0.000 0.570 124 H N 3.970 123.081 119.070 0.067 0.000 3.034 124 H HA 0.085 4.645 4.556 0.006 0.000 0.324 124 H C 0.846 176.230 175.328 0.093 0.000 1.015 124 H CA 0.556 56.682 56.048 0.130 0.000 1.429 124 H CB 0.627 30.494 29.762 0.175 0.000 1.429 124 H HN 0.632 nan 8.280 nan 0.000 0.585 125 R N 1.736 122.390 120.500 0.257 0.000 2.254 125 R HA 0.142 4.487 4.340 0.009 0.000 0.193 125 R C 0.302 176.705 176.300 0.173 0.000 0.929 125 R CA 0.274 56.480 56.100 0.177 0.000 1.038 125 R CB 0.809 31.218 30.300 0.181 0.000 1.009 125 R HN 0.399 nan 8.270 nan 0.000 0.512 126 V N -1.606 118.434 119.914 0.210 0.000 3.078 126 V HA 0.551 4.676 4.120 0.009 0.000 0.311 126 V C -2.848 173.299 176.094 0.088 0.000 1.138 126 V CA -3.192 59.185 62.300 0.128 0.000 1.007 126 V CB 1.972 33.863 31.823 0.112 0.000 1.045 126 V HN -0.167 nan 8.190 nan 0.000 0.432 127 P HA 0.164 nan 4.420 nan 0.000 0.263 127 P C 0.349 177.525 177.300 -0.208 0.000 1.195 127 P CA 0.085 63.111 63.100 -0.124 0.000 0.762 127 P CB -0.002 31.628 31.700 -0.116 0.000 0.799 128 F N 2.469 122.279 119.950 -0.233 0.000 2.407 128 F HA -0.079 4.452 4.527 0.007 0.000 0.299 128 F C 1.921 177.656 175.800 -0.108 0.000 1.097 128 F CA 0.834 58.696 58.000 -0.230 0.000 1.422 128 F CB -1.632 37.025 39.000 -0.571 0.000 1.067 128 F HN 0.443 nan 8.300 nan 0.000 0.539 129 H N -1.128 117.640 119.070 -0.504 0.000 2.521 129 H HA 0.181 4.749 4.556 0.020 0.000 0.286 129 H C 1.536 176.821 175.328 -0.073 0.000 1.034 129 H CA 0.832 56.728 56.048 -0.252 0.000 1.278 129 H CB -0.392 29.147 29.762 -0.371 0.000 1.386 129 H HN 0.074 nan 8.280 nan 0.000 0.567 130 R N 1.044 121.195 120.500 -0.582 0.000 2.299 130 R HA 0.145 4.491 4.340 0.009 0.000 0.197 130 R C -0.248 175.986 176.300 -0.109 0.000 0.971 130 R CA 0.077 55.953 56.100 -0.375 0.000 1.030 130 R CB 0.229 30.280 30.300 -0.415 0.000 0.932 130 R HN 0.240 nan 8.270 nan 0.000 0.477 131 V N 3.517 123.432 119.914 0.001 0.000 2.406 131 V HA 0.029 4.154 4.120 0.009 0.000 0.272 131 V C 0.466 176.619 176.094 0.099 0.000 1.043 131 V CA -0.091 62.271 62.300 0.102 0.000 0.915 131 V CB 1.408 33.385 31.823 0.257 0.000 0.988 131 V HN 0.264 nan 8.190 nan 0.000 0.466 132 D N 1.496 121.917 120.400 0.034 0.000 2.556 132 D HA 0.130 4.775 4.640 0.009 0.000 0.237 132 D C 0.104 176.372 176.300 -0.053 0.000 1.296 132 D CA -0.112 53.893 54.000 0.007 0.000 0.807 132 D CB 0.736 41.516 40.800 -0.033 0.000 1.084 132 D HN 0.440 nan 8.370 nan 0.000 0.510 133 T N 0.869 115.388 114.554 -0.058 0.000 2.952 133 T HA 0.468 4.823 4.350 0.009 0.000 0.305 133 T C -0.900 173.753 174.700 -0.080 0.000 1.064 133 T CA -0.619 61.371 62.100 -0.183 0.000 1.008 133 T CB 2.173 70.745 68.868 -0.493 0.000 1.078 133 T HN 0.163 nan 8.240 nan 0.000 0.459 134 I N 2.012 122.541 120.570 -0.069 0.000 2.441 134 I HA 0.734 4.909 4.170 0.009 0.000 0.295 134 I C -0.531 175.484 176.117 -0.171 0.000 0.994 134 I CA -0.205 60.990 61.300 -0.175 0.000 1.144 134 I CB 1.354 39.299 38.000 -0.093 0.000 1.314 134 I HN 0.584 nan 8.210 nan 0.000 0.445 135 S N 5.295 120.877 115.700 -0.198 0.000 2.542 135 S HA 0.790 5.265 4.470 0.009 0.000 0.293 135 S C -1.326 173.258 174.600 -0.026 0.000 1.089 135 S CA -0.482 57.659 58.200 -0.100 0.000 0.961 135 S CB 1.800 64.944 63.200 -0.092 0.000 1.062 135 S HN 0.414 nan 8.310 nan 0.000 0.483 136 V N 4.518 124.490 119.914 0.097 0.000 2.686 136 V HA 0.589 4.714 4.120 0.009 0.000 0.306 136 V C -0.762 175.403 176.094 0.119 0.000 1.065 136 V CA -0.908 61.459 62.300 0.113 0.000 0.894 136 V CB 1.691 33.600 31.823 0.144 0.000 1.004 136 V HN 1.001 nan 8.190 nan 0.000 0.424 137 N N 2.567 121.334 118.700 0.113 0.000 2.697 137 N HA 0.926 5.672 4.740 0.009 0.000 0.272 137 N C 0.015 175.598 175.510 0.122 0.000 1.381 137 N CA 0.086 53.197 53.050 0.101 0.000 0.797 137 N CB 2.016 40.552 38.487 0.082 0.000 1.523 137 N HN 1.204 nan 8.380 nan 0.000 0.518 138 G N -0.593 108.263 108.800 0.093 0.000 2.508 138 G HA2 -0.182 3.783 3.960 0.009 0.000 0.220 138 G HA3 -0.182 3.783 3.960 0.009 0.000 0.220 138 G C -0.716 174.232 174.900 0.080 0.000 1.287 138 G CA -0.149 45.012 45.100 0.101 0.000 0.916 138 G HN 0.942 nan 8.290 nan 0.000 0.574 139 S N 0.229 115.994 115.700 0.107 0.000 3.811 139 S HA 0.502 4.977 4.470 0.009 0.000 0.205 139 S C -0.066 174.488 174.600 -0.077 0.000 1.445 139 S CA 0.537 58.757 58.200 0.032 0.000 1.097 139 S CB 0.141 63.379 63.200 0.064 0.000 1.350 139 S HN 1.395 nan 8.310 nan 0.000 0.471 140 V N 1.570 121.416 119.914 -0.114 0.000 3.012 140 V HA 0.468 4.593 4.120 0.009 0.000 0.307 140 V C -1.274 174.747 176.094 -0.121 0.000 1.166 140 V CA -0.732 61.439 62.300 -0.215 0.000 0.974 140 V CB 2.401 33.934 31.823 -0.484 0.000 1.040 140 V HN 0.538 nan 8.190 nan 0.000 0.428 141 Q N 4.363 124.089 119.800 -0.124 0.000 2.312 141 Q HA 0.699 5.044 4.340 0.009 0.000 0.263 141 Q C -1.905 174.000 176.000 -0.158 0.000 0.995 141 Q CA -0.687 55.048 55.803 -0.113 0.000 0.853 141 Q CB 1.988 30.666 28.738 -0.101 0.000 1.300 141 Q HN 0.763 nan 8.270 nan 0.000 0.448 142 L N 2.532 123.664 121.223 -0.152 0.000 2.317 142 L HA 0.373 4.718 4.340 0.009 0.000 0.281 142 L C 0.524 177.282 176.870 -0.186 0.000 1.024 142 L CA -0.363 54.356 54.840 -0.202 0.000 0.810 142 L CB 1.905 43.845 42.059 -0.198 0.000 1.240 142 L HN 0.771 nan 8.230 nan 0.000 0.427 143 S N 1.199 116.758 115.700 -0.235 0.000 2.412 143 S HA 0.128 4.604 4.470 0.009 0.000 0.223 143 S C -0.506 174.086 174.600 -0.012 0.000 1.048 143 S CA 0.524 58.645 58.200 -0.131 0.000 0.954 143 S CB 0.288 63.400 63.200 -0.148 0.000 0.840 143 S HN 0.615 nan 8.310 nan 0.000 0.503 144 Y N -0.904 119.314 120.300 -0.137 0.000 2.624 144 Y HA 0.735 5.290 4.550 0.008 0.000 0.334 144 Y C -1.757 174.078 175.900 -0.109 0.000 1.155 144 Y CA -1.675 56.362 58.100 -0.104 0.000 1.046 144 Y CB 0.602 39.017 38.460 -0.075 0.000 1.316 144 Y HN -0.089 nan 8.280 nan 0.000 0.457 145 I N 3.348 124.003 120.570 0.142 0.000 2.436 145 I HA 0.627 4.803 4.170 0.009 0.000 0.289 145 I C -0.626 175.471 176.117 -0.034 0.000 1.010 145 I CA -0.677 60.641 61.300 0.029 0.000 1.098 145 I CB 2.158 40.160 38.000 0.002 0.000 1.266 145 I HN 0.825 nan 8.210 nan 0.000 0.434 146 S N 5.001 120.603 115.700 -0.163 0.000 2.634 146 S HA 0.803 5.278 4.470 0.009 0.000 0.296 146 S C -1.036 173.253 174.600 -0.520 0.000 1.104 146 S CA -0.701 57.356 58.200 -0.238 0.000 0.920 146 S CB 1.908 65.117 63.200 0.016 0.000 1.111 146 S HN 0.305 nan 8.310 nan 0.000 0.493 147 F N 0.759 120.800 119.950 0.151 0.000 2.547 147 F HA 0.745 5.276 4.527 0.006 0.000 0.316 147 F C 0.250 176.113 175.800 0.104 0.000 1.121 147 F CA -0.309 57.781 58.000 0.149 0.000 0.911 147 F CB 1.887 40.970 39.000 0.139 0.000 1.179 147 F HN 0.956 nan 8.300 nan 0.000 0.443 148 Q N 0.000 119.960 119.800 0.267 0.000 2.315 148 Q HA 0.000 4.345 4.340 0.009 0.000 0.214 148 Q CA 0.000 55.906 55.803 0.172 0.000 1.022 148 Q CB 0.000 28.831 28.738 0.155 0.000 1.108 148 Q HN 0.000 nan 8.270 nan 0.000 0.481