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 3gj4_1_A DATA FIRST_RESID 8 DATA SEQUENCE QVQFKLVLVG DGGTGKTTFV KRHLTGESEK KYVATLGVEV HPLVFHTNRG DATA SEQUENCE PIKFNVWDTA GQEKFGGLRD GYYIQAQCAI IMFDVTSRVT YKNVPNWHRD DATA SEQUENCE LVRVCENIPI VLCGNKVDIK DRKVKAKSIV FHRKKNLQYY DISAKSNYNF DATA SEQUENCE EKPFLWLARK LIGDPNLEFV AMPALAPPEV VMDPALAAQY EHDLEVAQTT DATA SEQUENCE A 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 175.920 176.000 -0.134 0.000 1.003 8 Q CA 0.000 55.756 55.803 -0.078 0.000 1.022 8 Q CB 0.000 28.695 28.738 -0.072 0.000 1.108 9 V N 4.768 124.589 119.914 -0.156 0.000 2.334 9 V HA 0.381 4.501 4.120 -0.001 0.000 0.267 9 V C -0.372 175.475 176.094 -0.412 0.000 1.040 9 V CA -0.013 62.118 62.300 -0.281 0.000 0.866 9 V CB 0.841 32.561 31.823 -0.171 0.000 1.019 9 V HN 0.705 nan 8.190 nan 0.000 0.468 10 Q N 4.199 123.633 119.800 -0.611 0.000 2.416 10 Q HA 0.784 5.123 4.340 -0.001 0.000 0.281 10 Q C -1.980 173.540 176.000 -0.800 0.000 1.067 10 Q CA -0.845 54.631 55.803 -0.544 0.000 0.809 10 Q CB 2.741 31.341 28.738 -0.229 0.000 1.418 10 Q HN 0.402 nan 8.270 nan 0.000 0.411 11 F N 0.263 120.184 119.950 -0.049 0.000 2.569 11 F HA 0.416 4.943 4.527 -0.001 0.000 0.312 11 F C -0.251 175.648 175.800 0.165 0.000 1.109 11 F CA -0.897 57.135 58.000 0.054 0.000 0.919 11 F CB 2.340 41.391 39.000 0.086 0.000 1.211 11 F HN 0.521 nan 8.300 nan 0.000 0.446 12 K N 3.919 124.494 120.400 0.292 0.000 2.383 12 K HA 0.459 4.779 4.320 -0.001 0.000 0.286 12 K C -1.326 175.404 176.600 0.218 0.000 1.051 12 K CA -0.245 56.173 56.287 0.219 0.000 0.974 12 K CB 0.585 33.077 32.500 -0.014 0.000 0.968 12 K HN 0.820 nan 8.250 nan 0.000 0.475 13 L N 6.601 128.000 121.223 0.295 0.000 2.319 13 L HA 0.318 4.657 4.340 -0.001 0.000 0.281 13 L C -0.738 176.227 176.870 0.159 0.000 1.005 13 L CA -0.986 54.004 54.840 0.250 0.000 0.828 13 L CB 1.484 43.759 42.059 0.360 0.000 1.227 13 L HN 0.514 nan 8.230 nan 0.000 0.415 14 V N 3.268 123.201 119.914 0.030 0.000 2.498 14 V HA 0.444 4.564 4.120 -0.001 0.000 0.279 14 V C -0.450 175.745 176.094 0.168 0.000 1.048 14 V CA -0.633 61.684 62.300 0.027 0.000 0.967 14 V CB 1.406 33.145 31.823 -0.141 0.000 0.988 14 V HN 0.683 nan 8.190 nan 0.000 0.473 15 L N 7.616 128.987 121.223 0.247 0.000 2.294 15 L HA 0.791 5.130 4.340 -0.001 0.000 0.283 15 L C -0.114 176.802 176.870 0.076 0.000 1.015 15 L CA -0.036 54.893 54.840 0.148 0.000 0.831 15 L CB 1.179 43.336 42.059 0.164 0.000 1.217 15 L HN 0.890 nan 8.230 nan 0.000 0.420 16 V N 2.054 121.931 119.914 -0.061 0.000 3.155 16 V HA 1.143 5.262 4.120 -0.001 0.000 0.313 16 V C 0.031 175.750 176.094 -0.624 0.000 1.162 16 V CA -0.122 61.965 62.300 -0.355 0.000 1.048 16 V CB 1.256 32.938 31.823 -0.234 0.000 1.092 16 V HN 1.220 nan 8.190 nan 0.000 0.447 17 G N 0.102 108.103 108.800 -1.332 0.000 2.326 17 G HA2 0.262 4.221 3.960 -0.001 0.000 0.413 17 G HA3 0.262 4.221 3.960 -0.001 0.000 0.413 17 G C -1.594 172.855 174.900 -0.752 0.000 1.444 17 G CA -0.590 43.851 45.100 -1.098 0.000 1.002 17 G HN 0.974 nan 8.290 nan 0.000 0.649 18 D N 0.017 120.330 120.400 -0.144 0.000 2.478 18 D HA 0.432 5.072 4.640 -0.001 0.000 0.234 18 D C 1.403 177.700 176.300 -0.005 0.000 1.154 18 D CA 1.366 55.447 54.000 0.136 0.000 0.874 18 D CB 0.628 41.541 40.800 0.188 0.000 1.198 18 D HN 0.838 nan 8.370 nan 0.000 0.455 19 G N -0.176 108.632 108.800 0.013 0.000 2.484 19 G HA2 0.361 4.321 3.960 -0.001 0.000 0.235 19 G HA3 0.361 4.321 3.960 -0.001 0.000 0.235 19 G C 1.082 175.971 174.900 -0.017 0.000 1.282 19 G CA -0.003 45.076 45.100 -0.035 0.000 0.857 19 G HN 0.830 nan 8.290 nan 0.000 0.571 20 G N 0.624 109.415 108.800 -0.017 0.000 2.159 20 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.256 20 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.256 20 G C 1.254 176.155 174.900 0.003 0.000 0.977 20 G CA 1.346 46.446 45.100 -0.001 0.000 0.652 20 G HN 1.768 nan 8.290 nan 0.000 0.531 21 T N -2.397 112.149 114.554 -0.013 0.000 3.067 21 T HA 0.423 4.773 4.350 -0.001 0.000 0.261 21 T C 2.166 176.844 174.700 -0.036 0.000 1.110 21 T CA 1.524 63.609 62.100 -0.025 0.000 1.113 21 T CB 0.339 69.180 68.868 -0.046 0.000 0.917 21 T HN 2.199 nan 8.240 nan 0.000 0.499 22 G N 1.475 110.269 108.800 -0.010 0.000 2.145 22 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.176 22 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.176 22 G C 0.603 175.543 174.900 0.067 0.000 1.013 22 G CA 0.153 45.272 45.100 0.030 0.000 0.689 22 G HN 0.510 nan 8.290 nan 0.000 0.506 23 K N -0.474 119.944 120.400 0.031 0.000 2.057 23 K HA -0.042 4.277 4.320 -0.001 0.000 0.207 23 K C 2.541 179.221 176.600 0.133 0.000 1.049 23 K CA 1.784 58.112 56.287 0.069 0.000 0.931 23 K CB -0.220 32.279 32.500 -0.002 0.000 0.714 23 K HN 0.312 nan 8.250 nan 0.000 0.440 24 T N 0.792 115.397 114.554 0.084 0.000 2.737 24 T HA -0.103 4.246 4.350 -0.001 0.000 0.265 24 T C 1.938 176.689 174.700 0.084 0.000 1.038 24 T CA 1.701 63.843 62.100 0.070 0.000 1.144 24 T CB -0.329 68.578 68.868 0.065 0.000 0.866 24 T HN 0.263 nan 8.240 nan 0.000 0.434 25 T N 1.892 116.509 114.554 0.106 0.000 2.720 25 T HA -0.092 4.258 4.350 -0.001 0.000 0.268 25 T C 1.531 176.327 174.700 0.160 0.000 1.037 25 T CA 1.161 63.328 62.100 0.112 0.000 1.144 25 T CB -0.483 68.452 68.868 0.112 0.000 0.864 25 T HN 0.354 nan 8.240 nan 0.000 0.444 26 F N 1.455 121.456 119.950 0.086 0.000 2.060 26 F HA -0.042 4.485 4.527 -0.000 0.000 0.295 26 F C 2.452 178.416 175.800 0.272 0.000 1.120 26 F CA 0.840 58.947 58.000 0.179 0.000 1.205 26 F CB -0.901 38.174 39.000 0.125 0.000 0.986 26 F HN -0.056 nan 8.300 nan 0.000 0.470 27 V N 1.079 121.061 119.914 0.114 0.000 2.469 27 V HA -0.289 3.831 4.120 -0.001 0.000 0.251 27 V C 2.213 178.262 176.094 -0.076 0.000 1.064 27 V CA 2.201 64.480 62.300 -0.036 0.000 1.066 27 V CB -0.554 31.165 31.823 -0.173 0.000 0.667 27 V HN 0.398 nan 8.190 nan 0.000 0.461 28 K N -0.777 119.594 120.400 -0.049 0.000 2.504 28 K HA -0.048 4.272 4.320 -0.001 0.000 0.195 28 K C 2.101 178.677 176.600 -0.039 0.000 1.036 28 K CA 0.281 56.576 56.287 0.013 0.000 0.984 28 K CB -0.075 32.453 32.500 0.046 0.000 0.788 28 K HN 0.342 nan 8.250 nan 0.000 0.488 29 R N 0.423 120.844 120.500 -0.132 0.000 2.105 29 R HA -0.094 4.246 4.340 -0.001 0.000 0.239 29 R C 0.978 177.061 176.300 -0.362 0.000 1.135 29 R CA 1.004 56.914 56.100 -0.317 0.000 0.967 29 R CB -0.943 28.980 30.300 -0.628 0.000 0.861 29 R HN 0.279 nan 8.270 nan 0.000 0.442 30 H N 1.588 120.442 119.070 -0.360 0.000 2.944 30 H HA 0.056 4.611 4.556 -0.000 0.000 0.278 30 H C 1.269 176.496 175.328 -0.169 0.000 1.083 30 H CA 0.112 55.981 56.048 -0.298 0.000 1.479 30 H CB 0.524 30.175 29.762 -0.186 0.000 1.486 30 H HN 0.016 nan 8.280 nan 0.000 0.493 31 L N 3.196 124.327 121.223 -0.153 0.000 2.056 31 L HA -0.136 4.204 4.340 -0.001 0.000 0.207 31 L C 2.277 179.161 176.870 0.023 0.000 1.078 31 L CA 1.264 56.063 54.840 -0.068 0.000 0.749 31 L CB -0.335 41.647 42.059 -0.128 0.000 0.901 31 L HN 0.515 nan 8.230 nan 0.000 0.433 32 T N -0.383 114.216 114.554 0.076 0.000 2.857 32 T HA -0.080 4.270 4.350 -0.001 0.000 0.266 32 T C 1.898 176.642 174.700 0.074 0.000 1.048 32 T CA 1.128 63.272 62.100 0.072 0.000 1.139 32 T CB -0.482 68.427 68.868 0.068 0.000 0.874 32 T HN 0.533 nan 8.240 nan 0.000 0.455 33 G N 1.470 110.364 108.800 0.156 0.000 2.440 33 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.218 33 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.218 33 G C 1.484 176.421 174.900 0.061 0.000 1.154 33 G CA 1.295 46.411 45.100 0.027 0.000 0.767 33 G HN 0.517 nan 8.290 nan 0.000 0.552 34 E N 1.482 121.756 120.200 0.124 0.000 2.072 34 E HA -0.128 4.221 4.350 -0.001 0.000 0.191 34 E C 2.715 179.289 176.600 -0.043 0.000 0.985 34 E CA 1.787 58.227 56.400 0.068 0.000 0.801 34 E CB -0.432 29.323 29.700 0.092 0.000 0.750 34 E HN 0.450 nan 8.360 nan 0.000 0.452 35 S N -0.393 115.291 115.700 -0.027 0.000 2.428 35 S HA -0.043 4.427 4.470 -0.001 0.000 0.230 35 S C 1.431 175.993 174.600 -0.063 0.000 1.014 35 S CA 0.886 59.060 58.200 -0.043 0.000 0.957 35 S CB -0.204 62.978 63.200 -0.030 0.000 0.784 35 S HN 0.346 nan 8.310 nan 0.000 0.499 36 E N 1.542 121.699 120.200 -0.072 0.000 2.476 36 E HA 0.113 4.462 4.350 -0.001 0.000 0.196 36 E C 0.015 176.539 176.600 -0.126 0.000 1.029 36 E CA -0.330 56.021 56.400 -0.081 0.000 0.896 36 E CB 0.237 29.900 29.700 -0.061 0.000 1.012 36 E HN 0.713 nan 8.360 nan 0.000 0.475 37 K N 1.664 121.941 120.400 -0.206 0.000 2.440 37 K HA 0.097 4.417 4.320 -0.001 0.000 0.270 37 K C -0.360 176.125 176.600 -0.192 0.000 0.980 37 K CA 0.240 56.335 56.287 -0.319 0.000 0.953 37 K CB 0.601 32.702 32.500 -0.665 0.000 0.925 37 K HN -0.231 nan 8.250 nan 0.000 0.497 38 K N 2.087 122.380 120.400 -0.178 0.000 2.292 38 K HA 0.155 4.474 4.320 -0.001 0.000 0.257 38 K C -1.424 175.125 176.600 -0.085 0.000 0.940 38 K CA -0.918 55.301 56.287 -0.114 0.000 0.811 38 K CB 1.204 33.626 32.500 -0.129 0.000 1.120 38 K HN 0.454 nan 8.250 nan 0.000 0.428 39 Y N 2.202 122.418 120.300 -0.140 0.000 2.316 39 Y HA 0.218 4.768 4.550 -0.001 0.000 0.331 39 Y C -0.534 175.295 175.900 -0.119 0.000 1.083 39 Y CA -0.536 57.493 58.100 -0.117 0.000 1.206 39 Y CB 0.912 39.328 38.460 -0.073 0.000 1.195 39 Y HN 0.253 nan 8.280 nan 0.000 0.497 40 V N 8.480 127.943 119.914 -0.751 0.000 2.257 40 V HA 0.294 4.414 4.120 -0.001 0.000 0.269 40 V C 0.905 176.529 176.094 -0.784 0.000 1.040 40 V CA 0.184 62.127 62.300 -0.596 0.000 0.813 40 V CB -0.063 31.472 31.823 -0.481 0.000 1.065 40 V HN 1.077 nan 8.190 nan 0.000 0.457 41 A N 3.961 126.397 122.820 -0.640 0.000 1.908 41 A HA -0.172 4.148 4.320 -0.001 0.000 0.218 41 A C 2.379 179.865 177.584 -0.163 0.000 1.181 41 A CA 2.543 54.353 52.037 -0.379 0.000 0.627 41 A CB -0.637 18.388 19.000 0.042 0.000 0.818 41 A HN 0.825 nan 8.150 nan 0.000 0.445 42 T N -1.613 112.878 114.554 -0.105 0.000 2.803 42 T HA -0.087 4.262 4.350 -0.001 0.000 0.269 42 T C 1.433 176.129 174.700 -0.007 0.000 1.052 42 T CA 1.654 63.739 62.100 -0.026 0.000 1.136 42 T CB -0.360 68.507 68.868 -0.001 0.000 0.864 42 T HN 0.323 nan 8.240 nan 0.000 0.467 43 L N 0.212 121.412 121.223 -0.039 0.000 2.693 43 L HA 0.426 4.766 4.340 -0.001 0.000 0.235 43 L C 1.577 178.454 176.870 0.012 0.000 1.127 43 L CA 0.026 54.889 54.840 0.038 0.000 0.914 43 L CB -0.185 41.963 42.059 0.148 0.000 1.193 43 L HN 0.510 nan 8.230 nan 0.000 0.502 44 G N 1.749 110.494 108.800 -0.092 0.000 2.371 44 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.299 44 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.299 44 G C -0.318 174.586 174.900 0.006 0.000 1.014 44 G CA 0.204 45.294 45.100 -0.016 0.000 1.097 44 G HN 0.131 nan 8.290 nan 0.000 0.512 45 V N -0.177 119.626 119.914 -0.184 0.000 2.735 45 V HA 0.535 4.655 4.120 -0.001 0.000 0.310 45 V C 0.107 176.124 176.094 -0.129 0.000 1.061 45 V CA -0.920 61.347 62.300 -0.055 0.000 0.913 45 V CB 2.187 33.996 31.823 -0.024 0.000 1.005 45 V HN 0.440 nan 8.190 nan 0.000 0.428 46 E N 2.275 122.506 120.200 0.051 0.000 2.133 46 E HA 0.500 4.850 4.350 -0.001 0.000 0.274 46 E C -1.293 175.305 176.600 -0.003 0.000 0.930 46 E CA -0.465 55.968 56.400 0.055 0.000 0.770 46 E CB 2.211 32.038 29.700 0.212 0.000 1.104 46 E HN 0.430 nan 8.360 nan 0.000 0.403 47 V N 4.270 124.055 119.914 -0.214 0.000 2.364 47 V HA 0.145 4.265 4.120 -0.001 0.000 0.272 47 V C -0.693 175.356 176.094 -0.075 0.000 1.036 47 V CA -0.636 61.527 62.300 -0.228 0.000 0.880 47 V CB 0.550 32.060 31.823 -0.522 0.000 0.991 47 V HN 0.631 nan 8.190 nan 0.000 0.460 48 H N 6.159 125.212 119.070 -0.028 0.000 2.597 48 H HA 0.393 4.949 4.556 -0.001 0.000 0.303 48 H C -2.510 172.804 175.328 -0.023 0.000 1.057 48 H CA -2.311 53.727 56.048 -0.016 0.000 1.261 48 H CB 1.157 30.928 29.762 0.015 0.000 1.397 48 H HN 0.414 nan 8.280 nan 0.000 0.461 49 P HA 0.078 nan 4.420 nan 0.000 0.279 49 P C -0.608 176.592 177.300 -0.167 0.000 1.318 49 P CA -0.163 62.921 63.100 -0.028 0.000 0.819 49 P CB 0.464 32.133 31.700 -0.051 0.000 0.927 50 L N 4.285 125.389 121.223 -0.199 0.000 2.264 50 L HA 0.378 4.717 4.340 -0.001 0.000 0.287 50 L C 0.203 176.841 176.870 -0.387 0.000 1.039 50 L CA -1.073 53.379 54.840 -0.646 0.000 0.829 50 L CB 1.251 42.924 42.059 -0.643 0.000 1.211 50 L HN 0.036 nan 8.230 nan 0.000 0.427 51 V N 3.764 123.418 119.914 -0.433 0.000 2.498 51 V HA 0.339 4.458 4.120 -0.001 0.000 0.279 51 V C -0.170 175.615 176.094 -0.514 0.000 1.048 51 V CA 0.086 62.200 62.300 -0.309 0.000 0.967 51 V CB 1.241 32.901 31.823 -0.270 0.000 0.988 51 V HN 0.360 nan 8.190 nan 0.000 0.473 52 F N 2.940 122.681 119.950 -0.348 0.000 2.520 52 F HA 0.519 5.045 4.527 -0.001 0.000 0.322 52 F C 0.315 175.830 175.800 -0.475 0.000 1.103 52 F CA -0.699 56.996 58.000 -0.509 0.000 0.926 52 F CB 1.583 40.119 39.000 -0.772 0.000 1.154 52 F HN 0.442 nan 8.300 nan 0.000 0.453 53 H N 1.441 120.511 119.070 0.000 0.000 2.556 53 H HA 0.356 4.912 4.556 -0.000 0.000 0.310 53 H C 0.083 175.521 175.328 0.182 0.000 1.057 53 H CA -0.266 55.826 56.048 0.072 0.000 1.264 53 H CB 1.393 31.179 29.762 0.040 0.000 1.404 53 H HN 0.675 nan 8.280 nan 0.000 0.462 54 T N -0.450 114.296 114.554 0.320 0.000 2.949 54 T HA 0.072 4.421 4.350 -0.001 0.000 0.287 54 T C 1.358 176.194 174.700 0.227 0.000 1.034 54 T CA -0.992 61.320 62.100 0.353 0.000 1.018 54 T CB 1.204 70.290 68.868 0.364 0.000 1.135 54 T HN 0.501 nan 8.240 nan 0.000 0.532 55 N N 0.566 119.375 118.700 0.182 0.000 2.453 55 N HA -0.100 4.640 4.740 -0.001 0.000 0.183 55 N C 1.064 176.634 175.510 0.100 0.000 1.041 55 N CA 0.533 53.656 53.050 0.121 0.000 0.900 55 N CB -0.386 38.157 38.487 0.093 0.000 0.961 55 N HN 0.491 nan 8.380 nan 0.000 0.443 56 R N 0.387 120.954 120.500 0.112 0.000 2.426 56 R HA 0.307 4.647 4.340 -0.001 0.000 0.263 56 R C 0.666 177.023 176.300 0.094 0.000 0.961 56 R CA 0.491 56.644 56.100 0.090 0.000 1.086 56 R CB -0.346 30.004 30.300 0.083 0.000 1.186 56 R HN 0.419 nan 8.270 nan 0.000 0.537 57 G N 1.590 110.458 108.800 0.113 0.000 2.549 57 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.404 57 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.404 57 G C -3.059 171.927 174.900 0.142 0.000 1.292 57 G CA -1.174 43.995 45.100 0.114 0.000 0.935 57 G HN -0.022 nan 8.290 nan 0.000 0.512 58 P HA 0.586 nan 4.420 nan 0.000 0.284 58 P C -0.155 177.156 177.300 0.018 0.000 1.253 58 P CA -0.301 62.839 63.100 0.067 0.000 0.800 58 P CB 0.800 32.535 31.700 0.058 0.000 0.961 59 I N -1.079 119.492 120.570 0.001 0.000 2.466 59 I HA 0.605 4.775 4.170 -0.001 0.000 0.289 59 I C -0.515 175.543 176.117 -0.099 0.000 1.026 59 I CA -1.114 60.166 61.300 -0.033 0.000 1.078 59 I CB 2.550 40.575 38.000 0.043 0.000 1.249 59 I HN 0.061 nan 8.210 nan 0.000 0.429 60 K N 5.608 125.906 120.400 -0.169 0.000 2.265 60 K HA 0.532 4.852 4.320 -0.001 0.000 0.267 60 K C -1.706 174.820 176.600 -0.123 0.000 0.994 60 K CA -0.502 55.713 56.287 -0.120 0.000 0.860 60 K CB 0.976 33.417 32.500 -0.098 0.000 1.099 60 K HN 0.554 nan 8.250 nan 0.000 0.448 61 F N 3.438 123.511 119.950 0.204 0.000 2.371 61 F HA 0.267 4.794 4.527 -0.001 0.000 0.363 61 F C 0.345 176.260 175.800 0.191 0.000 1.122 61 F CA -0.867 57.296 58.000 0.272 0.000 1.129 61 F CB 0.848 40.061 39.000 0.354 0.000 1.173 61 F HN 0.397 nan 8.300 nan 0.000 0.489 62 N N 3.691 122.610 118.700 0.366 0.000 2.448 62 N HA 0.117 4.857 4.740 -0.001 0.000 0.250 62 N C -0.628 175.165 175.510 0.472 0.000 1.136 62 N CA -0.022 53.225 53.050 0.329 0.000 0.953 62 N CB 1.197 39.861 38.487 0.296 0.000 1.251 62 N HN 0.205 nan 8.380 nan 0.000 0.502 63 V N 2.932 123.091 119.914 0.410 0.000 2.432 63 V HA 0.146 4.265 4.120 -0.001 0.000 0.271 63 V C -0.136 176.227 176.094 0.447 0.000 1.046 63 V CA -0.736 61.822 62.300 0.430 0.000 0.945 63 V CB 0.119 32.148 31.823 0.343 0.000 0.992 63 V HN 0.484 nan 8.190 nan 0.000 0.471 64 W N 3.432 124.813 121.300 0.136 0.000 2.358 64 W HA 0.445 5.105 4.660 -0.001 0.000 0.307 64 W C 0.146 176.810 176.519 0.242 0.000 1.203 64 W CA -0.712 56.717 57.345 0.140 0.000 1.279 64 W CB 0.498 29.909 29.460 -0.082 0.000 1.264 64 W HN 0.532 nan 8.180 nan 0.000 0.474 65 D N 2.263 122.881 120.400 0.364 0.000 2.308 65 D HA 0.267 4.906 4.640 -0.001 0.000 0.242 65 D C 0.360 176.804 176.300 0.240 0.000 1.059 65 D CA -0.299 53.858 54.000 0.263 0.000 0.830 65 D CB 1.188 42.073 40.800 0.141 0.000 1.161 65 D HN 0.242 nan 8.370 nan 0.000 0.494 66 T N 0.508 115.155 114.554 0.155 0.000 2.734 66 T HA 0.366 4.715 4.350 -0.001 0.000 0.314 66 T C 0.832 175.596 174.700 0.106 0.000 1.057 66 T CA -0.315 61.830 62.100 0.074 0.000 1.047 66 T CB 1.219 70.055 68.868 -0.053 0.000 0.991 66 T HN 0.351 nan 8.240 nan 0.000 0.540 67 A N -0.183 122.704 122.820 0.112 0.000 2.708 67 A HA 0.660 4.980 4.320 -0.001 0.000 0.293 67 A C 1.634 179.289 177.584 0.119 0.000 1.303 67 A CA 0.110 52.226 52.037 0.131 0.000 0.949 67 A CB -1.166 17.939 19.000 0.176 0.000 1.121 67 A HN 2.101 nan 8.150 nan 0.000 0.542 68 G N -0.825 108.026 108.800 0.085 0.000 2.213 68 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.236 68 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.236 68 G C 0.867 175.832 174.900 0.108 0.000 0.991 68 G CA 0.502 45.649 45.100 0.078 0.000 0.629 68 G HN 0.474 nan 8.290 nan 0.000 0.517 69 Q N 0.990 120.893 119.800 0.171 0.000 2.248 69 Q HA -0.051 4.288 4.340 -0.001 0.000 0.208 69 Q C 2.341 178.452 176.000 0.186 0.000 0.984 69 Q CA 1.814 57.782 55.803 0.276 0.000 0.875 69 Q CB -0.245 28.600 28.738 0.178 0.000 0.910 69 Q HN 0.839 nan 8.270 nan 0.000 0.433 70 E N 1.379 121.626 120.200 0.077 0.000 2.396 70 E HA -0.236 4.114 4.350 -0.001 0.000 0.200 70 E C 0.942 177.564 176.600 0.037 0.000 1.023 70 E CA 1.116 57.602 56.400 0.144 0.000 0.857 70 E CB -0.116 29.666 29.700 0.137 0.000 0.775 70 E HN 0.375 nan 8.360 nan 0.000 0.525 71 K N -0.380 119.869 120.400 -0.251 0.000 2.365 71 K HA -0.003 4.316 4.320 -0.001 0.000 0.199 71 K C 0.824 177.058 176.600 -0.610 0.000 1.045 71 K CA 1.042 56.993 56.287 -0.560 0.000 0.962 71 K CB -0.043 31.880 32.500 -0.962 0.000 0.759 71 K HN 0.151 nan 8.250 nan 0.000 0.469 72 F N -0.721 119.269 119.950 0.067 0.000 2.706 72 F HA 0.344 4.871 4.527 -0.001 0.000 0.313 72 F C 0.821 176.640 175.800 0.032 0.000 1.096 72 F CA -0.352 57.674 58.000 0.044 0.000 1.219 72 F CB 1.339 40.361 39.000 0.038 0.000 1.051 72 F HN -0.035 nan 8.300 nan 0.000 0.568 73 G N -0.535 108.351 108.800 0.144 0.000 2.359 73 G HA2 0.357 4.316 3.960 -0.001 0.000 0.293 73 G HA3 0.357 4.316 3.960 -0.001 0.000 0.293 73 G C -0.379 174.559 174.900 0.064 0.000 1.300 73 G CA -0.551 44.594 45.100 0.075 0.000 0.888 73 G HN 0.290 nan 8.290 nan 0.000 0.541 74 G N -1.204 107.600 108.800 0.008 0.000 2.664 74 G HA2 0.519 4.479 3.960 -0.001 0.000 0.242 74 G HA3 0.519 4.479 3.960 -0.001 0.000 0.242 74 G C 0.320 175.303 174.900 0.138 0.000 1.225 74 G CA -0.333 44.789 45.100 0.036 0.000 0.849 74 G HN 0.758 nan 8.290 nan 0.000 0.581 75 L N 0.050 121.403 121.223 0.217 0.000 2.379 75 L HA 0.414 4.754 4.340 -0.001 0.000 0.269 75 L C 0.961 177.933 176.870 0.169 0.000 1.084 75 L CA -0.809 54.087 54.840 0.095 0.000 0.802 75 L CB 1.133 43.068 42.059 -0.208 0.000 1.175 75 L HN 0.485 nan 8.230 nan 0.000 0.448 76 R N 0.549 121.123 120.500 0.122 0.000 2.694 76 R HA -0.009 4.331 4.340 -0.001 0.000 0.268 76 R C 0.516 176.949 176.300 0.220 0.000 1.061 76 R CA -0.452 55.742 56.100 0.156 0.000 1.133 76 R CB 0.340 30.714 30.300 0.123 0.000 1.020 76 R HN 0.514 nan 8.270 nan 0.000 0.475 77 D N 1.496 122.023 120.400 0.213 0.000 2.133 77 D HA -0.153 4.487 4.640 -0.001 0.000 0.195 77 D C 1.920 178.333 176.300 0.187 0.000 0.997 77 D CA 1.875 56.016 54.000 0.235 0.000 0.840 77 D CB -0.444 40.442 40.800 0.144 0.000 0.947 77 D HN 0.828 nan 8.370 nan 0.000 0.452 78 G N -0.409 108.474 108.800 0.139 0.000 2.475 78 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.220 78 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.220 78 G C 1.566 176.509 174.900 0.071 0.000 1.125 78 G CA 0.891 46.055 45.100 0.106 0.000 0.755 78 G HN 0.343 nan 8.290 nan 0.000 0.565 79 Y N 0.338 120.622 120.300 -0.026 0.000 2.165 79 Y HA -0.176 4.374 4.550 -0.001 0.000 0.286 79 Y C 2.380 178.057 175.900 -0.372 0.000 1.155 79 Y CA 1.634 59.644 58.100 -0.149 0.000 1.164 79 Y CB -0.144 38.167 38.460 -0.248 0.000 0.978 79 Y HN 0.264 nan 8.280 nan 0.000 0.513 80 Y N -0.106 120.148 120.300 -0.077 0.000 2.420 80 Y HA 0.112 4.662 4.550 -0.001 0.000 0.292 80 Y C 0.974 176.721 175.900 -0.254 0.000 1.119 80 Y CA -0.186 57.812 58.100 -0.170 0.000 1.229 80 Y CB -0.325 38.153 38.460 0.030 0.000 1.026 80 Y HN -0.111 nan 8.280 nan 0.000 0.554 81 I N 2.372 122.899 120.570 -0.072 0.000 2.741 81 I HA -0.216 3.954 4.170 -0.001 0.000 0.288 81 I C 0.406 176.420 176.117 -0.171 0.000 1.192 81 I CA 0.699 61.952 61.300 -0.079 0.000 1.426 81 I CB 0.391 38.370 38.000 -0.034 0.000 1.367 81 I HN 0.407 nan 8.210 nan 0.000 0.563 82 Q N 2.104 121.845 119.800 -0.099 0.000 2.424 82 Q HA -0.200 4.139 4.340 -0.001 0.000 0.234 82 Q C 0.149 176.079 176.000 -0.117 0.000 0.748 82 Q CA 1.051 56.802 55.803 -0.087 0.000 1.286 82 Q CB -1.803 26.892 28.738 -0.073 0.000 1.494 82 Q HN 0.842 nan 8.270 nan 0.000 0.683 83 A N 0.646 123.367 122.820 -0.165 0.000 2.498 83 A HA 0.208 4.528 4.320 -0.001 0.000 0.239 83 A C 1.127 178.703 177.584 -0.014 0.000 1.068 83 A CA 0.702 52.651 52.037 -0.146 0.000 0.766 83 A CB 0.255 19.167 19.000 -0.148 0.000 1.003 83 A HN 0.338 nan 8.150 nan 0.000 0.497 84 Q N -0.080 119.755 119.800 0.059 0.000 2.280 84 Q HA 0.223 4.563 4.340 -0.001 0.000 0.228 84 Q C 0.093 176.154 176.000 0.101 0.000 0.857 84 Q CA 0.669 56.544 55.803 0.119 0.000 0.939 84 Q CB 0.583 29.473 28.738 0.254 0.000 1.114 84 Q HN 0.992 nan 8.270 nan 0.000 0.514 85 C N -3.085 116.279 119.300 0.107 0.000 3.295 85 C HA 0.970 5.430 4.460 -0.001 0.000 0.341 85 C C -1.313 173.730 174.990 0.088 0.000 1.418 85 C CA -0.962 58.113 59.018 0.094 0.000 1.240 85 C CB 1.136 28.935 27.740 0.099 0.000 1.562 85 C HN 0.164 nan 8.230 nan 0.000 0.457 86 A N 0.195 123.060 122.820 0.075 0.000 2.612 86 A HA 0.877 5.196 4.320 -0.001 0.000 0.293 86 A C -1.675 175.916 177.584 0.012 0.000 1.075 86 A CA -0.503 51.573 52.037 0.065 0.000 0.680 86 A CB 0.953 20.015 19.000 0.102 0.000 1.279 86 A HN 1.091 nan 8.150 nan 0.000 0.411 87 I N 1.268 121.829 120.570 -0.016 0.000 2.465 87 I HA 0.445 4.614 4.170 -0.001 0.000 0.291 87 I C -0.895 175.188 176.117 -0.057 0.000 1.014 87 I CA -0.421 60.822 61.300 -0.094 0.000 1.093 87 I CB 1.846 39.725 38.000 -0.201 0.000 1.267 87 I HN 0.493 nan 8.210 nan 0.000 0.431 88 I N 6.363 126.909 120.570 -0.041 0.000 2.354 88 I HA 0.450 4.619 4.170 -0.001 0.000 0.292 88 I C -0.346 175.738 176.117 -0.056 0.000 0.989 88 I CA -0.398 60.884 61.300 -0.031 0.000 1.188 88 I CB 1.743 39.793 38.000 0.083 0.000 1.342 88 I HN 0.511 nan 8.210 nan 0.000 0.457 89 M N 7.582 127.108 119.600 -0.124 0.000 2.456 89 M HA 0.597 5.077 4.480 -0.001 0.000 0.324 89 M C -1.416 174.884 176.300 0.000 0.000 1.124 89 M CA -0.545 54.666 55.300 -0.149 0.000 0.959 89 M CB 1.805 34.251 32.600 -0.257 0.000 1.692 89 M HN 0.541 nan 8.290 nan 0.000 0.444 90 F N 0.489 120.408 119.950 -0.051 0.000 2.650 90 F HA 0.691 5.218 4.527 -0.000 0.000 0.320 90 F C -1.281 174.527 175.800 0.012 0.000 1.091 90 F CA -1.188 56.814 58.000 0.004 0.000 0.962 90 F CB 0.848 39.902 39.000 0.090 0.000 1.363 90 F HN 0.396 nan 8.300 nan 0.000 0.482 91 D N 1.319 121.806 120.400 0.146 0.000 2.329 91 D HA 0.239 4.879 4.640 -0.001 0.000 0.232 91 D C 1.024 177.420 176.300 0.161 0.000 1.088 91 D CA -0.380 53.639 54.000 0.032 0.000 0.835 91 D CB 2.044 42.883 40.800 0.065 0.000 1.078 91 D HN 0.657 nan 8.370 nan 0.000 0.495 92 V N 2.076 121.995 119.914 0.007 0.000 3.078 92 V HA -0.074 4.045 4.120 -0.001 0.000 0.265 92 V C 1.391 177.532 176.094 0.078 0.000 1.122 92 V CA 1.843 64.202 62.300 0.098 0.000 1.141 92 V CB -1.263 30.541 31.823 -0.032 0.000 0.735 92 V HN 0.666 nan 8.190 nan 0.000 0.498 93 T N -2.937 111.654 114.554 0.062 0.000 3.186 93 T HA 0.334 4.684 4.350 -0.001 0.000 0.257 93 T C 0.587 175.327 174.700 0.067 0.000 1.029 93 T CA 0.528 62.660 62.100 0.054 0.000 0.916 93 T CB -0.075 68.817 68.868 0.039 0.000 1.041 93 T HN 0.525 nan 8.240 nan 0.000 0.562 94 S N 0.310 116.072 115.700 0.103 0.000 2.571 94 S HA 0.360 4.830 4.470 -0.001 0.000 0.238 94 S C 1.042 175.718 174.600 0.127 0.000 1.153 94 S CA -0.874 57.386 58.200 0.100 0.000 1.141 94 S CB 0.560 63.817 63.200 0.095 0.000 1.133 94 S HN 0.373 nan 8.310 nan 0.000 0.464 95 R N 1.868 122.419 120.500 0.086 0.000 2.133 95 R HA -0.103 4.237 4.340 -0.001 0.000 0.247 95 R C 2.054 178.409 176.300 0.091 0.000 1.151 95 R CA 1.721 57.867 56.100 0.078 0.000 0.971 95 R CB -0.634 29.690 30.300 0.039 0.000 0.866 95 R HN 0.551 nan 8.270 nan 0.000 0.447 96 V N 1.540 121.496 119.914 0.070 0.000 2.392 96 V HA -0.267 3.853 4.120 -0.001 0.000 0.249 96 V C 2.500 178.634 176.094 0.067 0.000 1.059 96 V CA 2.593 64.924 62.300 0.052 0.000 1.051 96 V CB -0.525 31.321 31.823 0.038 0.000 0.658 96 V HN 0.638 nan 8.190 nan 0.000 0.455 97 T N -2.365 112.262 114.554 0.121 0.000 2.746 97 T HA -0.317 4.033 4.350 -0.001 0.000 0.267 97 T C 1.875 176.651 174.700 0.127 0.000 1.039 97 T CA 2.084 64.284 62.100 0.168 0.000 1.142 97 T CB -0.841 68.164 68.868 0.228 0.000 0.866 97 T HN 0.609 nan 8.240 nan 0.000 0.444 98 Y N 2.496 122.748 120.300 -0.080 0.000 2.224 98 Y HA -0.001 4.548 4.550 -0.001 0.000 0.289 98 Y C 2.368 178.083 175.900 -0.308 0.000 1.146 98 Y CA 1.395 59.213 58.100 -0.469 0.000 1.182 98 Y CB -0.268 37.791 38.460 -0.667 0.000 0.983 98 Y HN 0.165 nan 8.280 nan 0.000 0.524 99 K N -0.292 120.008 120.400 -0.166 0.000 2.147 99 K HA -0.142 4.177 4.320 -0.001 0.000 0.205 99 K C 1.410 177.862 176.600 -0.247 0.000 1.049 99 K CA 1.191 57.358 56.287 -0.200 0.000 0.936 99 K CB -0.156 32.306 32.500 -0.063 0.000 0.722 99 K HN 0.326 nan 8.250 nan 0.000 0.446 100 N N 0.664 119.267 118.700 -0.162 0.000 2.467 100 N HA -0.046 4.694 4.740 -0.001 0.000 0.184 100 N C 1.589 177.024 175.510 -0.125 0.000 1.106 100 N CA 0.313 53.289 53.050 -0.123 0.000 0.892 100 N CB 0.136 38.636 38.487 0.023 0.000 0.969 100 N HN -0.070 nan 8.380 nan 0.000 0.454 101 V N 2.251 122.003 119.914 -0.270 0.000 2.282 101 V HA -0.193 3.927 4.120 -0.001 0.000 0.249 101 V C -0.590 175.187 176.094 -0.528 0.000 1.057 101 V CA 1.918 64.015 62.300 -0.338 0.000 1.032 101 V CB -1.241 30.164 31.823 -0.697 0.000 0.645 101 V HN 0.205 nan 8.190 nan 0.000 0.447 102 P HA -0.163 nan 4.420 nan 0.000 0.216 102 P C 1.248 178.434 177.300 -0.191 0.000 1.153 102 P CA 1.804 64.557 63.100 -0.578 0.000 0.858 102 P CB -0.240 31.247 31.700 -0.355 0.000 0.789 103 N N -1.846 116.709 118.700 -0.243 0.000 2.104 103 N HA -0.185 4.554 4.740 -0.001 0.000 0.190 103 N C 1.682 177.036 175.510 -0.259 0.000 1.024 103 N CA 1.024 53.906 53.050 -0.280 0.000 0.853 103 N CB -0.498 37.728 38.487 -0.435 0.000 1.008 103 N HN 0.234 nan 8.380 nan 0.000 0.424 104 W N 0.816 122.078 121.300 -0.063 0.000 2.355 104 W HA -0.114 4.545 4.660 -0.000 0.000 0.309 104 W C 2.557 179.083 176.519 0.012 0.000 1.206 104 W CA 0.717 58.059 57.345 -0.004 0.000 1.284 104 W CB -0.591 28.874 29.460 0.009 0.000 1.145 104 W HN 0.249 nan 8.180 nan 0.000 0.502 105 H N 0.960 120.126 119.070 0.160 0.000 2.289 105 H HA -0.212 4.344 4.556 -0.001 0.000 0.296 105 H C 2.393 177.765 175.328 0.073 0.000 1.091 105 H CA 2.340 58.483 56.048 0.158 0.000 1.274 105 H CB -0.213 29.732 29.762 0.304 0.000 1.364 105 H HN 0.096 nan 8.280 nan 0.000 0.490 106 R N 0.257 120.814 120.500 0.096 0.000 2.094 106 R HA -0.153 4.187 4.340 -0.001 0.000 0.239 106 R C 1.889 178.117 176.300 -0.121 0.000 1.137 106 R CA 2.243 58.338 56.100 -0.007 0.000 0.943 106 R CB -0.144 30.150 30.300 -0.010 0.000 0.850 106 R HN 0.355 nan 8.270 nan 0.000 0.433 107 D N 0.649 120.965 120.400 -0.140 0.000 2.104 107 D HA -0.190 4.449 4.640 -0.001 0.000 0.194 107 D C 1.859 177.868 176.300 -0.484 0.000 0.994 107 D CA 1.002 54.864 54.000 -0.229 0.000 0.830 107 D CB -0.390 40.328 40.800 -0.137 0.000 0.959 107 D HN 0.180 nan 8.370 nan 0.000 0.452 108 L N 0.609 121.566 121.223 -0.444 0.000 1.989 108 L HA -0.151 4.188 4.340 -0.001 0.000 0.211 108 L C 2.235 178.881 176.870 -0.374 0.000 1.071 108 L CA 1.487 56.014 54.840 -0.522 0.000 0.749 108 L CB -0.603 41.364 42.059 -0.154 0.000 0.890 108 L HN -0.091 nan 8.230 nan 0.000 0.431 109 V N 0.182 119.900 119.914 -0.327 0.000 2.515 109 V HA -0.233 3.887 4.120 -0.001 0.000 0.250 109 V C 2.778 178.770 176.094 -0.170 0.000 1.058 109 V CA 1.777 63.923 62.300 -0.257 0.000 1.064 109 V CB -0.793 30.830 31.823 -0.335 0.000 0.675 109 V HN 0.557 nan 8.190 nan 0.000 0.461 110 R N -0.258 120.138 120.500 -0.174 0.000 2.159 110 R HA -0.134 4.205 4.340 -0.001 0.000 0.237 110 R C 1.822 178.058 176.300 -0.106 0.000 1.131 110 R CA 1.755 57.783 56.100 -0.120 0.000 0.982 110 R CB -0.005 30.227 30.300 -0.112 0.000 0.868 110 R HN 0.450 nan 8.270 nan 0.000 0.453 111 V N -1.470 118.354 119.914 -0.151 0.000 3.212 111 V HA -0.053 4.066 4.120 -0.001 0.000 0.244 111 V C 1.646 177.704 176.094 -0.060 0.000 1.151 111 V CA 0.715 62.964 62.300 -0.086 0.000 1.119 111 V CB 0.858 32.641 31.823 -0.066 0.000 0.838 111 V HN 0.430 nan 8.190 nan 0.000 0.470 112 C N -1.437 117.810 119.300 -0.088 0.000 2.964 112 C HA 0.344 4.804 4.460 -0.001 0.000 0.358 112 C C 1.085 176.049 174.990 -0.044 0.000 1.289 112 C CA -0.448 58.540 59.018 -0.050 0.000 1.856 112 C CB -0.054 27.664 27.740 -0.037 0.000 2.488 112 C HN 0.706 nan 8.230 nan 0.000 0.604 113 E N 0.022 120.182 120.200 -0.067 0.000 3.545 113 E HA -0.268 4.082 4.350 -0.001 0.000 0.217 113 E C -0.477 176.106 176.600 -0.028 0.000 1.410 113 E CA 0.454 56.827 56.400 -0.046 0.000 2.126 113 E CB -1.121 28.566 29.700 -0.022 0.000 2.100 113 E HN 0.333 nan 8.360 nan 0.000 0.518 114 N N 1.606 120.306 118.700 -0.000 0.000 2.950 114 N HA 0.111 4.851 4.740 -0.001 0.000 0.313 114 N C -0.621 174.907 175.510 0.030 0.000 1.213 114 N CA 0.500 53.565 53.050 0.025 0.000 1.184 114 N CB -1.122 37.380 38.487 0.026 0.000 1.454 114 N HN 0.299 nan 8.380 nan 0.000 0.532 115 I N -1.765 118.824 120.570 0.033 0.000 2.566 115 I HA 0.604 4.773 4.170 -0.001 0.000 0.303 115 I C -2.197 173.971 176.117 0.085 0.000 0.983 115 I CA -2.526 58.802 61.300 0.045 0.000 1.235 115 I CB 0.990 39.014 38.000 0.040 0.000 1.386 115 I HN -0.028 nan 8.210 nan 0.000 0.494 116 P HA 0.315 nan 4.420 nan 0.000 0.268 116 P C -0.956 176.486 177.300 0.237 0.000 1.204 116 P CA 0.393 63.606 63.100 0.189 0.000 0.768 116 P CB 0.415 32.163 31.700 0.081 0.000 0.842 117 I N 2.308 123.057 120.570 0.300 0.000 2.569 117 I HA 0.307 4.477 4.170 -0.001 0.000 0.290 117 I C -0.600 175.529 176.117 0.020 0.000 1.088 117 I CA -1.083 60.318 61.300 0.168 0.000 1.047 117 I CB 2.401 40.510 38.000 0.181 0.000 1.237 117 I HN -0.042 nan 8.210 nan 0.000 0.421 118 V N 5.949 125.825 119.914 -0.064 0.000 2.483 118 V HA 0.415 4.534 4.120 -0.001 0.000 0.295 118 V C -0.406 175.594 176.094 -0.157 0.000 1.035 118 V CA -0.716 61.437 62.300 -0.245 0.000 0.896 118 V CB 1.985 33.654 31.823 -0.257 0.000 0.986 118 V HN 0.426 nan 8.190 nan 0.000 0.447 119 L N 5.297 126.430 121.223 -0.151 0.000 2.282 119 L HA 0.629 4.969 4.340 -0.001 0.000 0.288 119 L C -0.533 176.261 176.870 -0.128 0.000 1.033 119 L CA 0.348 55.204 54.840 0.026 0.000 0.807 119 L CB 0.921 43.136 42.059 0.261 0.000 1.209 119 L HN 0.786 nan 8.230 nan 0.000 0.423 120 C N 3.781 122.984 119.300 -0.160 0.000 2.369 120 C HA 0.747 5.206 4.460 -0.001 0.000 0.322 120 C C 0.655 175.351 174.990 -0.490 0.000 1.258 120 C CA -0.929 57.835 59.018 -0.424 0.000 1.487 120 C CB 0.834 28.253 27.740 -0.535 0.000 2.165 120 C HN 0.987 nan 8.230 nan 0.000 0.483 121 G N 2.851 111.320 108.800 -0.553 0.000 2.356 121 G HA2 0.401 4.361 3.960 -0.001 0.000 0.312 121 G HA3 0.401 4.361 3.960 -0.001 0.000 0.312 121 G C -0.436 174.128 174.900 -0.559 0.000 1.096 121 G CA 0.020 44.492 45.100 -1.046 0.000 0.950 121 G HN 0.744 nan 8.290 nan 0.000 0.428 122 N N 1.309 119.693 118.700 -0.527 0.000 2.476 122 N HA 0.294 5.034 4.740 -0.001 0.000 0.275 122 N C 0.647 176.070 175.510 -0.145 0.000 1.190 122 N CA -0.472 52.418 53.050 -0.267 0.000 0.977 122 N CB 0.507 38.856 38.487 -0.231 0.000 1.200 122 N HN 0.537 nan 8.380 nan 0.000 0.515 123 K N -0.775 119.601 120.400 -0.040 0.000 3.338 123 K HA -0.121 4.199 4.320 -0.001 0.000 0.292 123 K C 0.684 177.296 176.600 0.020 0.000 1.268 123 K CA 0.729 57.020 56.287 0.006 0.000 0.853 123 K CB -2.464 30.034 32.500 -0.004 0.000 1.342 123 K HN 0.417 nan 8.250 nan 0.000 0.501 124 V N -1.285 118.650 119.914 0.034 0.000 3.305 124 V HA -0.163 3.957 4.120 -0.001 0.000 0.269 124 V C 1.921 178.104 176.094 0.149 0.000 1.157 124 V CA 1.771 64.101 62.300 0.051 0.000 1.157 124 V CB -0.377 31.464 31.823 0.031 0.000 0.772 124 V HN 0.396 nan 8.190 nan 0.000 0.498 125 D N 0.739 121.196 120.400 0.094 0.000 2.350 125 D HA -0.074 4.565 4.640 -0.001 0.000 0.216 125 D C 0.807 177.148 176.300 0.068 0.000 0.968 125 D CA 0.403 54.443 54.000 0.065 0.000 0.894 125 D CB -0.037 40.795 40.800 0.053 0.000 0.909 125 D HN 0.541 nan 8.370 nan 0.000 0.520 126 I N 1.226 121.845 120.570 0.081 0.000 2.342 126 I HA 0.035 4.204 4.170 -0.001 0.000 0.291 126 I C 1.487 177.660 176.117 0.093 0.000 1.010 126 I CA -0.600 60.741 61.300 0.068 0.000 1.308 126 I CB 1.505 39.535 38.000 0.051 0.000 1.400 126 I HN -0.282 nan 8.210 nan 0.000 0.488 127 K N 2.811 123.251 120.400 0.066 0.000 2.032 127 K HA -0.188 4.132 4.320 -0.001 0.000 0.209 127 K C 0.557 177.206 176.600 0.082 0.000 1.048 127 K CA 1.288 57.615 56.287 0.066 0.000 0.927 127 K CB -0.086 32.431 32.500 0.029 0.000 0.712 127 K HN 0.508 nan 8.250 nan 0.000 0.441 128 D N 1.441 121.877 120.400 0.060 0.000 2.551 128 D HA -0.009 4.630 4.640 -0.001 0.000 0.223 128 D C -0.741 175.593 176.300 0.056 0.000 1.144 128 D CA -0.006 54.026 54.000 0.053 0.000 1.025 128 D CB -0.106 40.716 40.800 0.037 0.000 1.085 128 D HN -0.012 nan 8.370 nan 0.000 0.506 129 R N 2.554 123.099 120.500 0.074 0.000 2.265 129 R HA 0.154 4.494 4.340 -0.001 0.000 0.314 129 R C 0.943 177.260 176.300 0.029 0.000 1.053 129 R CA -0.508 55.622 56.100 0.049 0.000 0.931 129 R CB 0.736 31.066 30.300 0.050 0.000 1.024 129 R HN 0.072 nan 8.270 nan 0.000 0.457 130 K N 2.650 123.062 120.400 0.020 0.000 2.108 130 K HA 0.087 4.406 4.320 -0.001 0.000 0.204 130 K C 0.243 176.834 176.600 -0.016 0.000 1.036 130 K CA 0.832 57.126 56.287 0.012 0.000 0.965 130 K CB 0.277 32.793 32.500 0.026 0.000 0.804 130 K HN 0.372 nan 8.250 nan 0.000 0.454 131 V N 4.207 124.114 119.914 -0.012 0.000 2.339 131 V HA 0.129 4.249 4.120 -0.001 0.000 0.261 131 V C 0.278 176.312 176.094 -0.100 0.000 1.058 131 V CA -0.276 61.975 62.300 -0.081 0.000 0.897 131 V CB 0.458 32.251 31.823 -0.049 0.000 1.052 131 V HN 0.141 nan 8.190 nan 0.000 0.480 132 K N 2.837 123.162 120.400 -0.126 0.000 2.148 132 K HA 0.651 4.971 4.320 -0.001 0.000 0.239 132 K C 1.478 177.989 176.600 -0.149 0.000 1.018 132 K CA -0.115 56.105 56.287 -0.111 0.000 0.923 132 K CB 1.143 33.615 32.500 -0.047 0.000 1.117 132 K HN 0.519 nan 8.250 nan 0.000 0.477 133 A N 1.653 124.412 122.820 -0.102 0.000 1.917 133 A HA -0.235 4.084 4.320 -0.001 0.000 0.219 133 A C 1.785 179.301 177.584 -0.114 0.000 1.182 133 A CA 1.997 53.970 52.037 -0.108 0.000 0.633 133 A CB -0.669 18.324 19.000 -0.012 0.000 0.819 133 A HN 0.820 nan 8.150 nan 0.000 0.448 134 K N -0.826 119.529 120.400 -0.075 0.000 2.442 134 K HA 0.053 4.372 4.320 -0.001 0.000 0.198 134 K C 1.324 177.863 176.600 -0.102 0.000 1.042 134 K CA 1.515 57.762 56.287 -0.067 0.000 0.958 134 K CB -0.161 32.318 32.500 -0.036 0.000 0.766 134 K HN 0.264 nan 8.250 nan 0.000 0.474 135 S N 0.767 116.368 115.700 -0.164 0.000 2.517 135 S HA 0.252 4.722 4.470 -0.001 0.000 0.214 135 S C 0.555 174.947 174.600 -0.347 0.000 0.991 135 S CA -0.347 57.718 58.200 -0.224 0.000 0.906 135 S CB 0.107 63.150 63.200 -0.262 0.000 0.789 135 S HN 0.201 nan 8.310 nan 0.000 0.513 136 I N 2.232 122.597 120.570 -0.342 0.000 2.294 136 I HA 0.188 4.358 4.170 -0.001 0.000 0.295 136 I C 0.263 176.359 176.117 -0.034 0.000 1.098 136 I CA -0.001 61.086 61.300 -0.354 0.000 1.277 136 I CB 0.963 38.643 38.000 -0.533 0.000 1.434 136 I HN -0.021 nan 8.210 nan 0.000 0.498 137 V N 5.692 125.685 119.914 0.133 0.000 3.426 137 V HA -0.047 4.072 4.120 -0.001 0.000 0.279 137 V C 1.255 177.370 176.094 0.035 0.000 1.544 137 V CA 0.005 62.326 62.300 0.035 0.000 1.017 137 V CB 0.228 32.050 31.823 -0.002 0.000 0.821 137 V HN 0.652 nan 8.190 nan 0.000 0.432 138 F N 2.589 122.583 119.950 0.073 0.000 2.126 138 F HA -0.233 4.294 4.527 -0.001 0.000 0.299 138 F C 2.477 178.226 175.800 -0.086 0.000 1.096 138 F CA 2.734 60.700 58.000 -0.057 0.000 1.255 138 F CB -0.253 38.659 39.000 -0.147 0.000 0.997 138 F HN 0.605 nan 8.300 nan 0.000 0.479 139 H N -1.397 117.643 119.070 -0.051 0.000 2.389 139 H HA -0.007 4.549 4.556 -0.000 0.000 0.299 139 H C 2.196 177.395 175.328 -0.216 0.000 1.081 139 H CA 1.439 57.402 56.048 -0.142 0.000 1.345 139 H CB -0.708 29.032 29.762 -0.037 0.000 1.393 139 H HN 0.183 nan 8.280 nan 0.000 0.520 140 R N 0.841 120.813 120.500 -0.879 0.000 2.152 140 R HA -0.052 4.287 4.340 -0.001 0.000 0.232 140 R C 1.970 178.046 176.300 -0.373 0.000 1.117 140 R CA 1.547 57.283 56.100 -0.606 0.000 0.981 140 R CB -0.076 29.884 30.300 -0.567 0.000 0.870 140 R HN 0.457 nan 8.270 nan 0.000 0.451 141 K N 0.193 120.346 120.400 -0.411 0.000 2.167 141 K HA -0.007 4.313 4.320 -0.001 0.000 0.203 141 K C 1.356 177.734 176.600 -0.371 0.000 1.052 141 K CA 0.749 56.815 56.287 -0.370 0.000 0.956 141 K CB 0.294 32.541 32.500 -0.422 0.000 0.735 141 K HN -0.045 nan 8.250 nan 0.000 0.451 142 K N 0.024 120.144 120.400 -0.467 0.000 2.374 142 K HA 0.171 4.491 4.320 -0.001 0.000 0.202 142 K C -0.244 176.249 176.600 -0.179 0.000 1.040 142 K CA 0.151 56.200 56.287 -0.397 0.000 1.085 142 K CB 0.656 32.711 32.500 -0.741 0.000 0.873 142 K HN 0.188 nan 8.250 nan 0.000 0.539 143 N N 0.029 118.644 118.700 -0.142 0.000 2.997 143 N HA -0.127 4.613 4.740 -0.001 0.000 0.214 143 N C -0.740 174.778 175.510 0.014 0.000 0.904 143 N CA 0.094 53.127 53.050 -0.029 0.000 1.021 143 N CB -1.069 37.437 38.487 0.031 0.000 1.040 143 N HN 0.049 nan 8.380 nan 0.000 0.573 144 L N 1.177 122.369 121.223 -0.051 0.000 2.395 144 L HA 0.355 4.694 4.340 -0.001 0.000 0.269 144 L C 0.830 177.588 176.870 -0.187 0.000 1.133 144 L CA -0.274 54.516 54.840 -0.084 0.000 0.812 144 L CB 0.792 42.845 42.059 -0.010 0.000 1.125 144 L HN 0.111 nan 8.230 nan 0.000 0.452 145 Q N 1.594 121.000 119.800 -0.656 0.000 2.259 145 Q HA 0.231 4.570 4.340 -0.001 0.000 0.246 145 Q C -1.480 174.081 176.000 -0.732 0.000 0.920 145 Q CA -0.066 55.203 55.803 -0.888 0.000 0.895 145 Q CB 1.137 28.669 28.738 -2.010 0.000 1.220 145 Q HN 0.392 nan 8.270 nan 0.000 0.439 146 Y N 3.349 123.092 120.300 -0.928 0.000 2.429 146 Y HA 0.567 5.117 4.550 -0.000 0.000 0.342 146 Y C -1.814 173.493 175.900 -0.989 0.000 1.004 146 Y CA -0.815 56.736 58.100 -0.916 0.000 1.075 146 Y CB 1.182 38.932 38.460 -1.184 0.000 1.214 146 Y HN 0.680 nan 8.280 nan 0.000 0.455 147 Y N 3.213 122.644 120.300 -1.447 0.000 2.386 147 Y HA 0.256 4.806 4.550 -0.000 0.000 0.334 147 Y C -0.588 174.537 175.900 -1.291 0.000 1.002 147 Y CA -1.608 55.852 58.100 -1.067 0.000 1.068 147 Y CB 1.227 39.307 38.460 -0.632 0.000 1.203 147 Y HN 0.576 nan 8.280 nan 0.000 0.443 148 D N 4.171 124.298 120.400 -0.456 0.000 2.455 148 D HA 0.319 4.958 4.640 -0.001 0.000 0.241 148 D C -0.013 176.208 176.300 -0.132 0.000 1.138 148 D CA 0.726 54.652 54.000 -0.124 0.000 0.877 148 D CB 0.670 41.575 40.800 0.176 0.000 1.187 148 D HN 0.608 nan 8.370 nan 0.000 0.451 149 I N -2.250 118.257 120.570 -0.105 0.000 3.095 149 I HA 0.569 4.739 4.170 -0.001 0.000 0.310 149 I C -0.842 175.361 176.117 0.143 0.000 1.196 149 I CA -0.902 60.386 61.300 -0.020 0.000 0.985 149 I CB 2.491 40.396 38.000 -0.159 0.000 1.250 149 I HN 0.139 nan 8.210 nan 0.000 0.446 150 S N 2.332 118.198 115.700 0.277 0.000 2.789 150 S HA 0.676 5.146 4.470 -0.001 0.000 0.286 150 S C 0.552 175.319 174.600 0.279 0.000 1.153 150 S CA 0.064 58.410 58.200 0.244 0.000 1.084 150 S CB 1.379 64.736 63.200 0.261 0.000 1.036 150 S HN 1.000 nan 8.310 nan 0.000 0.484 151 A N 5.420 128.407 122.820 0.278 0.000 1.908 151 A HA -0.031 4.288 4.320 -0.001 0.000 0.218 151 A C 2.110 179.817 177.584 0.204 0.000 1.181 151 A CA 1.202 53.455 52.037 0.360 0.000 0.627 151 A CB -0.366 18.860 19.000 0.375 0.000 0.818 151 A HN 0.694 nan 8.150 nan 0.000 0.445 152 K N 0.487 120.975 120.400 0.147 0.000 2.211 152 K HA -0.062 4.257 4.320 -0.001 0.000 0.203 152 K C 1.895 178.545 176.600 0.083 0.000 1.050 152 K CA 1.499 57.841 56.287 0.092 0.000 0.945 152 K CB -0.362 32.181 32.500 0.073 0.000 0.732 152 K HN 0.673 nan 8.250 nan 0.000 0.451 153 S N -0.137 115.635 115.700 0.120 0.000 2.539 153 S HA 0.095 4.564 4.470 -0.001 0.000 0.221 153 S C 0.305 174.989 174.600 0.139 0.000 0.987 153 S CA -0.313 57.955 58.200 0.113 0.000 0.929 153 S CB 0.053 63.323 63.200 0.118 0.000 0.832 153 S HN 0.150 nan 8.310 nan 0.000 0.492 154 N N -0.051 118.742 118.700 0.155 0.000 2.863 154 N HA -0.208 4.531 4.740 -0.001 0.000 0.245 154 N C -0.417 175.261 175.510 0.281 0.000 1.001 154 N CA 1.072 54.221 53.050 0.166 0.000 0.901 154 N CB -2.045 36.466 38.487 0.039 0.000 1.124 154 N HN 0.733 nan 8.380 nan 0.000 0.582 155 Y N 2.495 122.895 120.300 0.167 0.000 2.632 155 Y HA 0.130 4.680 4.550 -0.001 0.000 0.329 155 Y C 1.049 177.049 175.900 0.165 0.000 1.174 155 Y CA 0.149 58.336 58.100 0.146 0.000 1.469 155 Y CB 0.080 38.608 38.460 0.113 0.000 1.242 155 Y HN 0.138 nan 8.280 nan 0.000 0.540 156 N N 3.992 122.422 118.700 -0.450 0.000 2.708 156 N HA -0.343 4.397 4.740 -0.001 0.000 0.251 156 N C 0.704 176.162 175.510 -0.086 0.000 1.123 156 N CA 1.332 54.121 53.050 -0.435 0.000 0.739 156 N CB -1.877 36.162 38.487 -0.747 0.000 1.113 156 N HN 0.824 nan 8.380 nan 0.000 0.561 157 F N 2.021 121.997 119.950 0.044 0.000 2.120 157 F HA -0.255 4.272 4.527 -0.000 0.000 0.300 157 F C 2.326 178.329 175.800 0.339 0.000 1.095 157 F CA 2.318 60.465 58.000 0.245 0.000 1.249 157 F CB 0.143 39.242 39.000 0.165 0.000 0.995 157 F HN 0.242 nan 8.300 nan 0.000 0.480 158 E N 0.758 121.120 120.200 0.269 0.000 2.371 158 E HA -0.130 4.220 4.350 -0.001 0.000 0.194 158 E C 1.760 178.391 176.600 0.052 0.000 1.012 158 E CA 0.698 57.301 56.400 0.339 0.000 0.860 158 E CB -0.604 29.424 29.700 0.547 0.000 0.811 158 E HN 0.470 nan 8.360 nan 0.000 0.502 159 K N 0.825 121.072 120.400 -0.256 0.000 2.026 159 K HA -0.072 4.248 4.320 -0.001 0.000 0.208 159 K C -0.448 175.798 176.600 -0.589 0.000 1.048 159 K CA 1.651 57.556 56.287 -0.637 0.000 0.929 159 K CB -1.043 30.682 32.500 -1.291 0.000 0.713 159 K HN 0.184 nan 8.250 nan 0.000 0.439 160 P HA -0.153 nan 4.420 nan 0.000 0.216 160 P C 1.103 178.137 177.300 -0.444 0.000 1.153 160 P CA 1.390 64.238 63.100 -0.420 0.000 0.858 160 P CB -0.074 31.216 31.700 -0.684 0.000 0.789 161 F N -1.556 118.208 119.950 -0.310 0.000 2.206 161 F HA -0.050 4.477 4.527 -0.000 0.000 0.298 161 F C 2.204 177.919 175.800 -0.142 0.000 1.090 161 F CA 0.628 58.351 58.000 -0.462 0.000 1.323 161 F CB -1.446 37.060 39.000 -0.825 0.000 1.028 161 F HN -0.158 nan 8.300 nan 0.000 0.492 162 L N -0.725 120.477 121.223 -0.034 0.000 2.027 162 L HA -0.171 4.169 4.340 -0.001 0.000 0.206 162 L C 2.154 178.963 176.870 -0.102 0.000 1.074 162 L CA 1.668 56.299 54.840 -0.348 0.000 0.745 162 L CB -1.105 40.571 42.059 -0.638 0.000 0.898 162 L HN 0.311 nan 8.230 nan 0.000 0.433 163 W N -0.031 121.179 121.300 -0.149 0.000 2.335 163 W HA -0.229 4.430 4.660 -0.001 0.000 0.311 163 W C 2.253 178.738 176.519 -0.057 0.000 1.213 163 W CA 2.205 59.518 57.345 -0.054 0.000 1.274 163 W CB -0.205 29.294 29.460 0.064 0.000 1.148 163 W HN 0.145 nan 8.180 nan 0.000 0.498 164 L N 0.232 121.542 121.223 0.144 0.000 2.046 164 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 164 L C 2.748 179.592 176.870 -0.042 0.000 1.077 164 L CA 1.382 56.229 54.840 0.012 0.000 0.747 164 L CB -1.389 40.673 42.059 0.006 0.000 0.896 164 L HN 0.083 nan 8.230 nan 0.000 0.432 165 A N 0.304 123.207 122.820 0.139 0.000 1.883 165 A HA -0.239 4.081 4.320 -0.001 0.000 0.217 165 A C 2.375 179.917 177.584 -0.071 0.000 1.186 165 A CA 1.748 53.855 52.037 0.116 0.000 0.624 165 A CB -0.535 18.633 19.000 0.280 0.000 0.822 165 A HN 0.319 nan 8.150 nan 0.000 0.444 166 R N -0.408 120.002 120.500 -0.151 0.000 2.096 166 R HA -0.135 4.204 4.340 -0.001 0.000 0.240 166 R C 2.182 178.311 176.300 -0.286 0.000 1.139 166 R CA 1.606 57.578 56.100 -0.213 0.000 0.952 166 R CB -0.271 29.873 30.300 -0.259 0.000 0.854 166 R HN 0.342 nan 8.270 nan 0.000 0.436 167 K N 0.672 120.799 120.400 -0.455 0.000 2.057 167 K HA -0.098 4.221 4.320 -0.001 0.000 0.207 167 K C 2.152 178.589 176.600 -0.272 0.000 1.049 167 K CA 1.204 57.213 56.287 -0.463 0.000 0.931 167 K CB -0.192 31.881 32.500 -0.713 0.000 0.714 167 K HN 0.233 nan 8.250 nan 0.000 0.440 168 L N 0.445 121.511 121.223 -0.261 0.000 2.179 168 L HA -0.055 4.285 4.340 -0.001 0.000 0.208 168 L C 2.069 178.888 176.870 -0.084 0.000 1.096 168 L CA 0.420 55.118 54.840 -0.237 0.000 0.779 168 L CB -0.161 41.539 42.059 -0.598 0.000 0.922 168 L HN 0.026 nan 8.230 nan 0.000 0.443 169 I N -0.253 120.283 120.570 -0.058 0.000 2.852 169 I HA 0.098 4.268 4.170 -0.001 0.000 0.264 169 I C 1.443 177.552 176.117 -0.014 0.000 1.179 169 I CA 0.894 62.207 61.300 0.022 0.000 1.480 169 I CB -1.365 36.665 38.000 0.049 0.000 1.111 169 I HN 0.370 nan 8.210 nan 0.000 0.441 170 G N 2.569 111.331 108.800 -0.063 0.000 2.291 170 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.271 170 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.271 170 G C -0.219 174.650 174.900 -0.051 0.000 1.099 170 G CA 0.384 45.444 45.100 -0.066 0.000 0.919 170 G HN 0.407 nan 8.290 nan 0.000 0.496 171 D N -0.196 120.166 120.400 -0.063 0.000 2.336 171 D HA 0.399 5.039 4.640 -0.001 0.000 0.248 171 D C -0.786 175.475 176.300 -0.065 0.000 1.326 171 D CA -1.641 52.332 54.000 -0.045 0.000 0.973 171 D CB 1.636 42.425 40.800 -0.017 0.000 1.255 171 D HN 0.072 nan 8.370 nan 0.000 0.558 172 P HA -0.040 nan 4.420 nan 0.000 0.225 172 P C 0.330 177.601 177.300 -0.049 0.000 1.148 172 P CA 0.494 63.553 63.100 -0.068 0.000 0.779 172 P CB 0.513 32.185 31.700 -0.047 0.000 0.780 173 N N -0.445 118.235 118.700 -0.034 0.000 2.230 173 N HA 0.067 4.807 4.740 -0.001 0.000 0.202 173 N C 0.489 175.988 175.510 -0.019 0.000 1.119 173 N CA -0.291 52.747 53.050 -0.021 0.000 0.851 173 N CB -0.114 38.369 38.487 -0.006 0.000 0.990 173 N HN 0.156 nan 8.380 nan 0.000 0.497 174 L N 2.056 123.259 121.223 -0.033 0.000 2.499 174 L HA 0.057 4.397 4.340 -0.001 0.000 0.273 174 L C 0.181 177.016 176.870 -0.058 0.000 1.195 174 L CA 0.658 55.486 54.840 -0.021 0.000 0.882 174 L CB 0.292 42.338 42.059 -0.021 0.000 1.133 174 L HN 0.009 nan 8.230 nan 0.000 0.483 175 E N 3.997 124.196 120.200 -0.000 0.000 2.343 175 E HA 0.333 4.683 4.350 -0.001 0.000 0.270 175 E C -1.279 175.420 176.600 0.166 0.000 0.895 175 E CA -0.627 55.767 56.400 -0.011 0.000 0.767 175 E CB 1.583 31.306 29.700 0.038 0.000 1.248 175 E HN 0.234 nan 8.360 nan 0.000 0.440 176 F N 1.652 121.667 119.950 0.108 0.000 2.424 176 F HA 0.018 4.545 4.527 -0.001 0.000 0.356 176 F C 1.815 177.700 175.800 0.141 0.000 1.110 176 F CA -0.988 57.107 58.000 0.159 0.000 1.161 176 F CB 0.481 39.603 39.000 0.203 0.000 1.115 176 F HN 0.266 nan 8.300 nan 0.000 0.507 177 V N 1.211 121.329 119.914 0.339 0.000 2.343 177 V HA 0.167 4.287 4.120 -0.001 0.000 0.247 177 V C 0.834 177.040 176.094 0.186 0.000 1.051 177 V CA 1.231 63.657 62.300 0.210 0.000 1.036 177 V CB -1.110 30.808 31.823 0.159 0.000 0.654 177 V HN 0.709 nan 8.190 nan 0.000 0.451 178 A N -0.609 122.337 122.820 0.210 0.000 2.572 178 A HA 0.773 5.093 4.320 -0.001 0.000 0.295 178 A C -0.740 176.948 177.584 0.174 0.000 1.072 178 A CA -0.731 51.403 52.037 0.162 0.000 0.691 178 A CB 1.359 20.415 19.000 0.092 0.000 1.291 178 A HN 0.340 nan 8.150 nan 0.000 0.404 179 M N 2.062 121.749 119.600 0.145 0.000 2.239 179 M HA 0.418 4.898 4.480 -0.001 0.000 0.348 179 M C -2.080 174.209 176.300 -0.018 0.000 1.239 179 M CA -1.248 54.125 55.300 0.121 0.000 1.114 179 M CB -0.239 32.428 32.600 0.113 0.000 1.641 179 M HN 0.485 nan 8.290 nan 0.000 0.453 180 P HA 0.247 nan 4.420 nan 0.000 0.271 180 P C -1.505 175.579 177.300 -0.359 0.000 1.233 180 P CA -0.420 62.456 63.100 -0.373 0.000 0.789 180 P CB 0.249 31.467 31.700 -0.803 0.000 0.951 181 A N 2.070 124.666 122.820 -0.374 0.000 2.444 181 A HA 0.359 4.678 4.320 -0.001 0.000 0.273 181 A C -0.139 177.211 177.584 -0.391 0.000 1.136 181 A CA 0.014 51.874 52.037 -0.294 0.000 0.799 181 A CB -0.938 17.932 19.000 -0.216 0.000 1.081 181 A HN 0.457 nan 8.150 nan 0.000 0.509 182 L N 2.024 123.056 121.223 -0.318 0.000 2.333 182 L HA 0.637 4.976 4.340 -0.001 0.000 0.269 182 L C 0.814 177.544 176.870 -0.234 0.000 1.010 182 L CA -0.961 53.662 54.840 -0.361 0.000 0.818 182 L CB 1.835 43.642 42.059 -0.420 0.000 1.306 182 L HN 0.768 nan 8.230 nan 0.000 0.430 183 A N 2.798 125.488 122.820 -0.216 0.000 2.546 183 A HA 0.326 4.646 4.320 -0.001 0.000 0.243 183 A C -2.268 175.249 177.584 -0.111 0.000 1.063 183 A CA -0.691 51.265 52.037 -0.135 0.000 0.757 183 A CB -0.852 18.083 19.000 -0.110 0.000 0.991 183 A HN 0.390 nan 8.150 nan 0.000 0.503 184 P HA 0.190 nan 4.420 nan 0.000 0.267 184 P C -2.486 174.793 177.300 -0.034 0.000 1.200 184 P CA -0.792 62.277 63.100 -0.051 0.000 0.772 184 P CB -0.369 31.309 31.700 -0.037 0.000 0.855 185 P HA -0.004 nan 4.420 nan 0.000 0.262 185 P C 0.446 177.749 177.300 0.006 0.000 1.182 185 P CA 0.555 63.658 63.100 0.005 0.000 0.761 185 P CB 0.341 32.054 31.700 0.021 0.000 0.795 186 E N 1.229 121.437 120.200 0.013 0.000 2.250 186 E HA 0.034 4.384 4.350 -0.001 0.000 0.192 186 E C 0.697 177.307 176.600 0.017 0.000 0.986 186 E CA 0.489 56.896 56.400 0.012 0.000 0.849 186 E CB 0.216 29.925 29.700 0.015 0.000 0.797 186 E HN 0.369 nan 8.360 nan 0.000 0.482 187 V N -1.717 118.213 119.914 0.025 0.000 3.001 187 V HA 0.455 4.574 4.120 -0.001 0.000 0.314 187 V C -0.103 176.005 176.094 0.024 0.000 1.099 187 V CA -1.270 61.044 62.300 0.024 0.000 0.989 187 V CB 1.946 33.787 31.823 0.030 0.000 1.040 187 V HN -0.185 nan 8.190 nan 0.000 0.434 188 V N 2.923 122.845 119.914 0.014 0.000 2.530 188 V HA 0.418 4.538 4.120 -0.001 0.000 0.282 188 V C 0.291 176.385 176.094 -0.001 0.000 1.048 188 V CA -0.179 62.126 62.300 0.007 0.000 0.997 188 V CB 0.897 32.719 31.823 -0.002 0.000 0.987 188 V HN 0.981 nan 8.190 nan 0.000 0.477 189 M N 4.408 124.004 119.600 -0.007 0.000 2.111 189 M HA 0.352 4.832 4.480 -0.001 0.000 0.351 189 M C -0.207 176.039 176.300 -0.090 0.000 1.214 189 M CA -0.645 54.620 55.300 -0.060 0.000 1.120 189 M CB 0.154 32.703 32.600 -0.084 0.000 1.443 189 M HN 0.746 nan 8.290 nan 0.000 0.429 190 D N 6.824 127.167 120.400 -0.095 0.000 2.502 190 D HA 0.020 4.660 4.640 -0.001 0.000 0.249 190 D C -1.810 174.415 176.300 -0.124 0.000 1.188 190 D CA -1.170 52.772 54.000 -0.097 0.000 0.890 190 D CB 1.116 41.854 40.800 -0.102 0.000 1.140 190 D HN 0.402 nan 8.370 nan 0.000 0.505 191 P HA -0.127 nan 4.420 nan 0.000 0.216 191 P C 0.954 178.209 177.300 -0.075 0.000 1.150 191 P CA 1.645 64.709 63.100 -0.061 0.000 0.837 191 P CB 0.108 31.794 31.700 -0.024 0.000 0.786 192 A N -0.957 121.812 122.820 -0.086 0.000 1.902 192 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 192 A C 2.151 179.638 177.584 -0.162 0.000 1.181 192 A CA 1.379 53.358 52.037 -0.098 0.000 0.623 192 A CB -1.610 17.337 19.000 -0.089 0.000 0.818 192 A HN 0.112 nan 8.150 nan 0.000 0.443 193 L N -0.317 120.771 121.223 -0.226 0.000 1.976 193 L HA -0.093 4.246 4.340 -0.001 0.000 0.209 193 L C 2.907 179.530 176.870 -0.412 0.000 1.071 193 L CA 2.105 56.695 54.840 -0.416 0.000 0.746 193 L CB -0.759 41.053 42.059 -0.411 0.000 0.890 193 L HN 0.368 nan 8.230 nan 0.000 0.432 194 A N -0.799 121.859 122.820 -0.271 0.000 1.948 194 A HA -0.253 4.067 4.320 -0.001 0.000 0.220 194 A C 2.411 180.008 177.584 0.021 0.000 1.177 194 A CA 2.112 54.053 52.037 -0.160 0.000 0.636 194 A CB -1.143 17.714 19.000 -0.238 0.000 0.815 194 A HN 0.559 nan 8.150 nan 0.000 0.449 195 A N -1.222 121.588 122.820 -0.018 0.000 1.858 195 A HA -0.179 4.140 4.320 -0.001 0.000 0.216 195 A C 2.167 179.784 177.584 0.055 0.000 1.190 195 A CA 2.104 54.161 52.037 0.035 0.000 0.617 195 A CB -0.571 18.430 19.000 0.002 0.000 0.827 195 A HN 0.524 nan 8.150 nan 0.000 0.443 196 Q N -1.246 118.531 119.800 -0.038 0.000 2.020 196 Q HA -0.175 4.164 4.340 -0.001 0.000 0.202 196 Q C 1.828 177.912 176.000 0.140 0.000 0.982 196 Q CA 2.015 57.807 55.803 -0.019 0.000 0.838 196 Q CB -0.576 28.067 28.738 -0.157 0.000 0.899 196 Q HN 0.678 nan 8.270 nan 0.000 0.423 197 Y N 0.930 121.277 120.300 0.080 0.000 2.256 197 Y HA -0.171 4.379 4.550 -0.001 0.000 0.288 197 Y C 2.018 178.008 175.900 0.150 0.000 1.155 197 Y CA 1.384 59.548 58.100 0.107 0.000 1.203 197 Y CB -0.351 38.168 38.460 0.097 0.000 0.980 197 Y HN 0.347 nan 8.280 nan 0.000 0.530 198 E N -1.590 118.801 120.200 0.318 0.000 2.107 198 E HA -0.194 4.156 4.350 -0.001 0.000 0.191 198 E C 2.143 178.864 176.600 0.202 0.000 0.982 198 E CA 0.733 57.283 56.400 0.250 0.000 0.809 198 E CB -0.260 29.575 29.700 0.224 0.000 0.756 198 E HN 0.497 nan 8.360 nan 0.000 0.459 199 H N 1.534 120.675 119.070 0.119 0.000 2.299 199 H HA -0.123 4.433 4.556 -0.001 0.000 0.302 199 H C 1.289 176.668 175.328 0.086 0.000 1.078 199 H CA 1.723 57.822 56.048 0.085 0.000 1.323 199 H CB 0.235 30.034 29.762 0.061 0.000 1.381 199 H HN 0.102 nan 8.280 nan 0.000 0.498 200 D N 0.877 121.443 120.400 0.278 0.000 2.133 200 D HA -0.157 4.482 4.640 -0.001 0.000 0.195 200 D C 2.676 179.032 176.300 0.092 0.000 0.997 200 D CA 0.710 54.827 54.000 0.194 0.000 0.840 200 D CB -0.516 40.410 40.800 0.210 0.000 0.947 200 D HN 0.356 nan 8.370 nan 0.000 0.452 201 L N 0.727 122.015 121.223 0.109 0.000 1.994 201 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 201 L C 2.451 179.342 176.870 0.035 0.000 1.071 201 L CA 1.369 56.257 54.840 0.079 0.000 0.745 201 L CB -0.370 41.771 42.059 0.136 0.000 0.892 201 L HN 0.034 nan 8.230 nan 0.000 0.431 202 E N -0.573 119.632 120.200 0.009 0.000 2.048 202 E HA -0.273 4.076 4.350 -0.001 0.000 0.202 202 E C 2.186 178.747 176.600 -0.066 0.000 1.021 202 E CA 1.816 58.194 56.400 -0.037 0.000 0.825 202 E CB -0.332 29.317 29.700 -0.085 0.000 0.756 202 E HN 0.231 nan 8.360 nan 0.000 0.454 203 V N 1.242 121.084 119.914 -0.120 0.000 2.282 203 V HA -0.328 3.791 4.120 -0.001 0.000 0.249 203 V C 2.318 178.391 176.094 -0.036 0.000 1.057 203 V CA 2.029 64.274 62.300 -0.091 0.000 1.032 203 V CB -0.764 31.006 31.823 -0.088 0.000 0.645 203 V HN 0.395 nan 8.190 nan 0.000 0.447 204 A N -0.921 121.888 122.820 -0.017 0.000 1.933 204 A HA -0.242 4.077 4.320 -0.001 0.000 0.218 204 A C 2.105 179.679 177.584 -0.017 0.000 1.175 204 A CA 1.571 53.600 52.037 -0.014 0.000 0.628 204 A CB -0.413 18.580 19.000 -0.012 0.000 0.814 204 A HN 0.579 nan 8.150 nan 0.000 0.444 205 Q N -0.241 119.556 119.800 -0.005 0.000 2.224 205 Q HA -0.102 4.238 4.340 -0.001 0.000 0.203 205 Q C 1.735 177.720 176.000 -0.025 0.000 0.970 205 Q CA 1.772 57.572 55.803 -0.004 0.000 0.865 205 Q CB -0.960 27.790 28.738 0.019 0.000 0.922 205 Q HN 0.830 nan 8.270 nan 0.000 0.445 206 T N -3.451 111.087 114.554 -0.026 0.000 3.244 206 T HA 0.199 4.548 4.350 -0.001 0.000 0.254 206 T C 1.221 175.904 174.700 -0.028 0.000 1.024 206 T CA 0.107 62.190 62.100 -0.027 0.000 0.920 206 T CB 0.244 69.096 68.868 -0.027 0.000 1.042 206 T HN -0.043 nan 8.240 nan 0.000 0.572 207 T N 1.521 116.056 114.554 -0.032 0.000 3.004 207 T HA 0.601 4.950 4.350 -0.001 0.000 0.243 207 T C 1.127 175.805 174.700 -0.036 0.000 1.020 207 T CA 0.645 62.727 62.100 -0.030 0.000 1.145 207 T CB -0.334 68.517 68.868 -0.028 0.000 0.876 207 T HN 0.977 nan 8.240 nan 0.000 0.449 208 A N 0.000 122.791 122.820 -0.049 0.000 2.254 208 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 208 A CA 0.000 52.003 52.037 -0.056 0.000 0.836 208 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 208 A HN 0.000 nan 8.150 nan 0.000 0.486