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 2ptz_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHMTIQKVHG REVLDSRGNP TVEVEVTTEK GVFRSAVPSG ASTGVYEACE DATA SEQUENCE LRDGDKKRYV GKGCLQAVKN VNEVIGPALI GRDELKQEEL DTLMLRLDGT DATA SEQUENCE PNKGKLGANA ILGCSMAISK AAAAAKGVPL YRYLASLAGT KELRLPVPCF DATA SEQUENCE NVINGGKHAG NALPFQEFMI APVKATSFSE ALRMGSEVYH SLRGIIKKKY DATA SEQUENCE GQDAVNVGDE GGFAPPIKDI NEPLPILMEA IEEAGHRGKF AICMDCAASE DATA SEQUENCE TYDEKKQQYN LTFKSPEPTW VTAEQLRETY CKWAHDYPIV SIEDPYDQDD DATA SEQUENCE FAGFAGITEA LKGKTQIVGD DLTVTNTERI KMAIEKKACN SLLLKINQIG DATA SEQUENCE TISEAIASSK LCMENGWSVM VSHRSGETED TYIADLVVAL GSGQIKTGAP DATA SEQUENCE CRGERTAKLN QLLRIEEELG AHAKFGFPGW S VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.608 174.600 0.013 0.000 1.055 -1 S CA 0.000 58.218 58.200 0.030 0.000 1.107 -1 S CB 0.000 63.213 63.200 0.022 0.000 0.593 0 H N 0.335 119.406 119.070 0.002 0.000 2.421 0 H HA 0.223 4.771 4.556 -0.013 0.000 0.298 0 H C 1.594 176.925 175.328 0.006 0.000 1.087 0 H CA 1.931 57.982 56.048 0.004 0.000 1.330 0 H CB -0.288 29.477 29.762 0.004 0.000 1.388 0 H HN 0.462 nan 8.280 nan 0.000 0.526 1 M N 1.505 120.818 119.600 -0.478 0.000 2.502 1 M HA 0.077 4.550 4.480 -0.013 0.000 0.243 1 M C 0.636 176.845 176.300 -0.153 0.000 1.130 1 M CA 0.402 55.512 55.300 -0.316 0.000 1.055 1 M CB 0.372 32.719 32.600 -0.421 0.000 1.457 1 M HN 0.450 nan 8.290 nan 0.000 0.488 2 T N -0.790 113.694 114.554 -0.116 0.000 2.732 2 T HA 0.389 4.731 4.350 -0.013 0.000 0.287 2 T C 0.278 174.962 174.700 -0.027 0.000 0.993 2 T CA -0.688 61.372 62.100 -0.066 0.000 0.966 2 T CB 0.979 69.818 68.868 -0.049 0.000 1.047 2 T HN 0.096 nan 8.240 nan 0.000 0.527 3 I N 2.223 122.783 120.570 -0.016 0.000 2.598 3 I HA 0.029 4.192 4.170 -0.013 0.000 0.284 3 I C 1.563 177.692 176.117 0.020 0.000 1.140 3 I CA 0.068 61.374 61.300 0.010 0.000 1.420 3 I CB 0.568 38.574 38.000 0.009 0.000 1.387 3 I HN 0.767 nan 8.210 nan 0.000 0.553 4 Q N 4.716 124.537 119.800 0.035 0.000 2.324 4 Q HA 0.161 4.493 4.340 -0.013 0.000 0.207 4 Q C 0.385 176.404 176.000 0.032 0.000 0.928 4 Q CA 0.652 56.474 55.803 0.032 0.000 0.890 4 Q CB 0.634 29.393 28.738 0.035 0.000 1.001 4 Q HN 0.501 nan 8.270 nan 0.000 0.517 5 K N 0.194 120.620 120.400 0.043 0.000 2.542 5 K HA 0.476 4.789 4.320 -0.013 0.000 0.259 5 K C -1.947 174.693 176.600 0.067 0.000 0.932 5 K CA -0.448 55.866 56.287 0.046 0.000 0.820 5 K CB 2.500 35.019 32.500 0.033 0.000 1.345 5 K HN -0.184 nan 8.250 nan 0.000 0.432 6 V N 3.632 123.592 119.914 0.077 0.000 2.577 6 V HA 0.439 4.552 4.120 -0.013 0.000 0.303 6 V C -1.048 175.132 176.094 0.143 0.000 1.042 6 V CA -0.735 61.619 62.300 0.090 0.000 0.872 6 V CB 1.663 33.519 31.823 0.056 0.000 0.998 6 V HN 0.799 nan 8.190 nan 0.000 0.423 7 H N 2.572 121.651 119.070 0.016 0.000 2.856 7 H HA 0.643 5.192 4.556 -0.013 0.000 0.355 7 H C -0.483 174.850 175.328 0.009 0.000 1.079 7 H CA -0.147 55.907 56.048 0.010 0.000 1.240 7 H CB 2.413 32.180 29.762 0.008 0.000 1.701 7 H HN 0.845 nan 8.280 nan 0.000 0.527 8 G N 3.119 111.629 108.800 -0.482 0.000 2.417 8 G HA2 0.594 4.547 3.960 -0.013 0.000 0.334 8 G HA3 0.594 4.547 3.960 -0.013 0.000 0.334 8 G C -1.029 173.547 174.900 -0.540 0.000 1.150 8 G CA -0.944 43.926 45.100 -0.383 0.000 0.923 8 G HN 0.792 nan 8.290 nan 0.000 0.485 9 R N 0.031 120.371 120.500 -0.266 0.000 2.680 9 R HA 0.515 4.847 4.340 -0.013 0.000 0.269 9 R C -1.182 175.064 176.300 -0.090 0.000 1.026 9 R CA -0.919 55.080 56.100 -0.169 0.000 0.889 9 R CB 1.851 32.103 30.300 -0.080 0.000 1.241 9 R HN 0.469 nan 8.270 nan 0.000 0.463 10 E N 2.199 122.364 120.200 -0.060 0.000 2.259 10 E HA 0.298 4.640 4.350 -0.013 0.000 0.281 10 E C -0.421 176.152 176.600 -0.045 0.000 1.037 10 E CA -0.686 55.678 56.400 -0.060 0.000 0.854 10 E CB 1.277 30.950 29.700 -0.045 0.000 1.051 10 E HN 0.472 nan 8.360 nan 0.000 0.409 11 V N 1.704 121.581 119.914 -0.062 0.000 3.155 11 V HA 0.576 4.689 4.120 -0.013 0.000 0.313 11 V C -0.495 175.552 176.094 -0.079 0.000 1.162 11 V CA -1.126 61.148 62.300 -0.044 0.000 1.048 11 V CB 1.463 33.273 31.823 -0.022 0.000 1.092 11 V HN 0.578 nan 8.190 nan 0.000 0.447 12 L N 2.005 123.198 121.223 -0.050 0.000 2.343 12 L HA 0.544 4.876 4.340 -0.013 0.000 0.275 12 L C -0.153 176.690 176.870 -0.045 0.000 1.056 12 L CA -0.544 54.256 54.840 -0.067 0.000 0.804 12 L CB 1.589 43.638 42.059 -0.017 0.000 1.203 12 L HN 1.033 nan 8.230 nan 0.000 0.440 13 D N -0.207 120.160 120.400 -0.057 0.000 2.506 13 D HA 0.079 4.712 4.640 -0.013 0.000 0.272 13 D C 0.894 177.185 176.300 -0.015 0.000 1.214 13 D CA -0.414 53.566 54.000 -0.035 0.000 1.067 13 D CB 0.803 41.575 40.800 -0.047 0.000 1.117 13 D HN 0.451 nan 8.370 nan 0.000 0.578 14 S N -1.239 114.457 115.700 -0.006 0.000 2.515 14 S HA -0.047 4.416 4.470 -0.013 0.000 0.231 14 S C 1.424 176.029 174.600 0.009 0.000 0.987 14 S CA 0.166 58.371 58.200 0.008 0.000 0.936 14 S CB -0.342 62.867 63.200 0.014 0.000 0.766 14 S HN 0.480 nan 8.310 nan 0.000 0.528 15 R N 0.517 121.016 120.500 -0.003 0.000 2.334 15 R HA 0.261 4.593 4.340 -0.013 0.000 0.216 15 R C 1.246 177.553 176.300 0.011 0.000 0.905 15 R CA 0.409 56.511 56.100 0.003 0.000 1.064 15 R CB 0.049 30.341 30.300 -0.013 0.000 1.046 15 R HN 0.564 nan 8.270 nan 0.000 0.508 16 G N 1.483 110.289 108.800 0.009 0.000 2.137 16 G HA2 -0.226 3.727 3.960 -0.013 0.000 0.237 16 G HA3 -0.226 3.727 3.960 -0.013 0.000 0.237 16 G C -0.427 174.476 174.900 0.005 0.000 1.002 16 G CA -0.253 44.864 45.100 0.029 0.000 0.702 16 G HN 0.243 nan 8.290 nan 0.000 0.515 17 N N 0.873 119.537 118.700 -0.060 0.000 2.456 17 N HA 0.537 5.270 4.740 -0.013 0.000 0.296 17 N C -2.690 172.664 175.510 -0.261 0.000 1.102 17 N CA -1.551 51.411 53.050 -0.147 0.000 0.924 17 N CB 1.630 40.058 38.487 -0.099 0.000 1.186 17 N HN 0.011 nan 8.380 nan 0.000 0.492 18 P HA 0.122 nan 4.420 nan 0.000 0.269 18 P C -0.083 177.081 177.300 -0.227 0.000 1.209 18 P CA 0.157 62.995 63.100 -0.437 0.000 0.776 18 P CB 0.752 32.098 31.700 -0.589 0.000 0.876 19 T N 0.786 115.241 114.554 -0.164 0.000 2.696 19 T HA 0.460 4.802 4.350 -0.013 0.000 0.291 19 T C -1.285 173.361 174.700 -0.091 0.000 1.095 19 T CA -0.603 61.431 62.100 -0.110 0.000 1.026 19 T CB 0.769 69.588 68.868 -0.082 0.000 1.390 19 T HN -0.034 nan 8.240 nan 0.000 0.513 20 V N 2.220 122.091 119.914 -0.073 0.000 2.427 20 V HA 0.606 4.718 4.120 -0.013 0.000 0.286 20 V C -0.029 176.032 176.094 -0.056 0.000 1.034 20 V CA -0.471 61.789 62.300 -0.068 0.000 0.893 20 V CB 1.302 33.086 31.823 -0.064 0.000 0.982 20 V HN 0.845 nan 8.190 nan 0.000 0.452 21 E N 3.664 123.831 120.200 -0.056 0.000 2.238 21 E HA 0.738 5.080 4.350 -0.013 0.000 0.267 21 E C -1.935 174.638 176.600 -0.046 0.000 0.887 21 E CA -0.544 55.834 56.400 -0.036 0.000 0.769 21 E CB 2.368 32.056 29.700 -0.020 0.000 1.187 21 E HN 0.425 nan 8.360 nan 0.000 0.416 22 V N 3.097 122.999 119.914 -0.020 0.000 2.656 22 V HA 0.375 4.488 4.120 -0.013 0.000 0.307 22 V C -0.840 175.276 176.094 0.037 0.000 1.051 22 V CA -0.794 61.500 62.300 -0.010 0.000 0.893 22 V CB 1.924 33.740 31.823 -0.011 0.000 0.999 22 V HN 0.746 nan 8.190 nan 0.000 0.426 23 E N 2.386 122.624 120.200 0.064 0.000 2.176 23 E HA 0.596 4.938 4.350 -0.013 0.000 0.267 23 E C -1.440 175.226 176.600 0.109 0.000 0.893 23 E CA -0.565 55.890 56.400 0.091 0.000 0.761 23 E CB 2.573 32.330 29.700 0.096 0.000 1.133 23 E HN 0.426 nan 8.360 nan 0.000 0.409 24 V N 3.209 123.209 119.914 0.144 0.000 2.370 24 V HA 0.273 4.386 4.120 -0.013 0.000 0.283 24 V C -0.089 176.132 176.094 0.212 0.000 1.023 24 V CA -0.456 61.938 62.300 0.157 0.000 0.857 24 V CB 1.736 33.649 31.823 0.149 0.000 0.985 24 V HN 0.692 nan 8.190 nan 0.000 0.443 25 T N 4.137 118.775 114.554 0.140 0.000 2.795 25 T HA 0.648 4.991 4.350 -0.013 0.000 0.282 25 T C 0.233 175.018 174.700 0.142 0.000 0.980 25 T CA -0.389 61.783 62.100 0.119 0.000 1.012 25 T CB 1.476 70.372 68.868 0.046 0.000 0.936 25 T HN 0.927 nan 8.240 nan 0.000 0.457 26 T N -1.089 113.583 114.554 0.197 0.000 2.742 26 T HA 0.405 4.747 4.350 -0.013 0.000 0.282 26 T C 1.219 175.993 174.700 0.123 0.000 1.025 26 T CA -0.870 61.319 62.100 0.148 0.000 1.020 26 T CB 1.391 70.350 68.868 0.151 0.000 1.317 26 T HN 0.584 nan 8.240 nan 0.000 0.538 27 E N 0.228 120.484 120.200 0.094 0.000 2.265 27 E HA -0.098 4.244 4.350 -0.013 0.000 0.196 27 E C 1.408 178.065 176.600 0.096 0.000 0.996 27 E CA 0.644 57.094 56.400 0.083 0.000 0.832 27 E CB -0.125 29.630 29.700 0.091 0.000 0.756 27 E HN 0.417 nan 8.360 nan 0.000 0.491 28 K N 0.739 121.233 120.400 0.156 0.000 2.418 28 K HA 0.173 4.486 4.320 -0.013 0.000 0.195 28 K C 0.810 177.518 176.600 0.180 0.000 1.035 28 K CA 0.775 57.181 56.287 0.198 0.000 1.003 28 K CB 1.086 33.736 32.500 0.251 0.000 0.793 28 K HN 0.311 nan 8.250 nan 0.000 0.494 29 G N 0.017 108.865 108.800 0.081 0.000 2.302 29 G HA2 -0.071 3.881 3.960 -0.013 0.000 0.276 29 G HA3 -0.071 3.881 3.960 -0.013 0.000 0.276 29 G C -1.623 172.990 174.900 -0.478 0.000 1.316 29 G CA -0.877 44.076 45.100 -0.245 0.000 0.988 29 G HN -0.132 nan 8.290 nan 0.000 0.479 30 V N 0.668 120.171 119.914 -0.685 0.000 2.384 30 V HA 0.668 4.781 4.120 -0.013 0.000 0.287 30 V C -0.844 174.793 176.094 -0.760 0.000 1.020 30 V CA -0.367 61.637 62.300 -0.494 0.000 0.850 30 V CB 0.907 32.595 31.823 -0.226 0.000 0.987 30 V HN 0.548 nan 8.190 nan 0.000 0.436 31 F N 4.354 124.312 119.950 0.013 0.000 2.375 31 F HA 0.621 5.140 4.527 -0.013 0.000 0.361 31 F C 0.343 176.160 175.800 0.029 0.000 1.117 31 F CA -0.496 57.514 58.000 0.017 0.000 1.037 31 F CB 1.312 40.315 39.000 0.005 0.000 1.192 31 F HN 0.330 nan 8.300 nan 0.000 0.452 32 R N 2.079 122.657 120.500 0.129 0.000 2.494 32 R HA 0.759 5.091 4.340 -0.013 0.000 0.305 32 R C -1.274 175.091 176.300 0.108 0.000 0.959 32 R CA -0.323 55.831 56.100 0.090 0.000 0.864 32 R CB 1.589 31.914 30.300 0.042 0.000 1.159 32 R HN 0.681 nan 8.270 nan 0.000 0.446 33 S N 1.702 117.450 115.700 0.080 0.000 2.547 33 S HA 0.692 5.155 4.470 -0.013 0.000 0.281 33 S C -1.374 173.237 174.600 0.018 0.000 1.118 33 S CA -0.687 57.552 58.200 0.064 0.000 0.947 33 S CB 1.949 65.173 63.200 0.040 0.000 1.053 33 S HN 0.763 nan 8.310 nan 0.000 0.482 34 A N 2.180 125.008 122.820 0.013 0.000 2.356 34 A HA 0.875 5.188 4.320 -0.013 0.000 0.323 34 A C -0.807 176.761 177.584 -0.026 0.000 1.119 34 A CA -0.685 51.347 52.037 -0.008 0.000 0.790 34 A CB 0.966 19.968 19.000 0.003 0.000 1.273 34 A HN 0.616 nan 8.150 nan 0.000 0.452 35 V N 3.364 123.255 119.914 -0.039 0.000 2.427 35 V HA 0.448 4.560 4.120 -0.013 0.000 0.286 35 V C -1.942 174.130 176.094 -0.037 0.000 1.034 35 V CA -1.278 60.994 62.300 -0.048 0.000 0.893 35 V CB 1.323 33.113 31.823 -0.055 0.000 0.982 35 V HN 0.884 nan 8.190 nan 0.000 0.452 36 P HA 0.335 nan 4.420 nan 0.000 0.279 36 P C -0.753 176.525 177.300 -0.038 0.000 1.276 36 P CA -0.497 62.588 63.100 -0.025 0.000 0.801 36 P CB 1.401 33.095 31.700 -0.009 0.000 1.127 37 S N -1.098 114.576 115.700 -0.045 0.000 2.619 37 S HA 0.616 5.078 4.470 -0.013 0.000 0.280 37 S C -0.196 174.372 174.600 -0.053 0.000 1.150 37 S CA -0.657 57.515 58.200 -0.048 0.000 0.978 37 S CB 0.403 63.570 63.200 -0.055 0.000 1.041 37 S HN 0.628 nan 8.310 nan 0.000 0.485 38 G N 1.922 110.696 108.800 -0.044 0.000 2.507 38 G HA2 0.569 4.522 3.960 -0.013 0.000 0.271 38 G HA3 0.569 4.522 3.960 -0.013 0.000 0.271 38 G C 0.808 175.686 174.900 -0.036 0.000 1.189 38 G CA -0.034 45.041 45.100 -0.042 0.000 0.859 38 G HN 1.016 nan 8.290 nan 0.000 0.542 39 A N 0.311 123.115 122.820 -0.026 0.000 1.938 39 A HA 0.279 4.591 4.320 -0.013 0.000 0.207 39 A C 1.874 179.475 177.584 0.028 0.000 1.292 39 A CA 1.156 53.187 52.037 -0.009 0.000 0.700 39 A CB -0.289 18.714 19.000 0.005 0.000 0.947 39 A HN 1.201 nan 8.150 nan 0.000 0.476 40 S N 2.060 117.783 115.700 0.039 0.000 4.120 40 S HA 0.325 4.787 4.470 -0.013 0.000 0.196 40 S C 0.186 174.800 174.600 0.024 0.000 1.447 40 S CA 0.103 58.332 58.200 0.048 0.000 0.939 40 S CB -1.257 61.978 63.200 0.059 0.000 1.496 40 S HN 0.546 nan 8.310 nan 0.000 0.460 41 T N 0.130 114.693 114.554 0.016 0.000 2.832 41 T HA 0.563 4.906 4.350 -0.013 0.000 0.296 41 T C 0.796 175.499 174.700 0.005 0.000 0.968 41 T CA -0.499 61.605 62.100 0.006 0.000 1.107 41 T CB 0.941 69.807 68.868 -0.004 0.000 0.916 41 T HN 0.540 nan 8.240 nan 0.000 0.517 42 G N 1.354 110.163 108.800 0.014 0.000 2.491 42 G HA2 0.324 4.276 3.960 -0.013 0.000 0.242 42 G HA3 0.324 4.276 3.960 -0.013 0.000 0.242 42 G C 1.222 176.097 174.900 -0.042 0.000 1.266 42 G CA -0.376 44.734 45.100 0.015 0.000 0.844 42 G HN 1.215 nan 8.290 nan 0.000 0.571 43 V N 0.125 119.948 119.914 -0.151 0.000 2.913 43 V HA -0.080 4.033 4.120 -0.013 0.000 0.260 43 V C 1.526 177.386 176.094 -0.390 0.000 1.098 43 V CA 1.107 63.221 62.300 -0.309 0.000 1.121 43 V CB -1.144 30.409 31.823 -0.449 0.000 0.714 43 V HN 0.669 nan 8.190 nan 0.000 0.487 44 Y N 0.750 121.063 120.300 0.022 0.000 2.468 44 Y HA 0.393 4.935 4.550 -0.013 0.000 0.268 44 Y C 1.273 177.180 175.900 0.013 0.000 1.177 44 Y CA -0.552 57.560 58.100 0.020 0.000 1.265 44 Y CB -0.162 38.315 38.460 0.028 0.000 1.103 44 Y HN 0.360 nan 8.280 nan 0.000 0.522 45 E N 1.187 121.443 120.200 0.092 0.000 2.398 45 E HA 0.307 4.649 4.350 -0.013 0.000 0.263 45 E C 0.250 176.877 176.600 0.045 0.000 1.046 45 E CA -0.355 56.082 56.400 0.062 0.000 0.908 45 E CB 0.852 30.570 29.700 0.030 0.000 0.963 45 E HN 0.285 nan 8.360 nan 0.000 0.431 46 A N 2.093 124.934 122.820 0.036 0.000 2.547 46 A HA -0.076 4.237 4.320 -0.013 0.000 0.233 46 A C 0.332 177.921 177.584 0.008 0.000 1.067 46 A CA -0.293 51.757 52.037 0.021 0.000 0.763 46 A CB 0.173 19.180 19.000 0.010 0.000 1.007 46 A HN 0.830 nan 8.150 nan 0.000 0.506 47 C N 2.301 121.604 119.300 0.004 0.000 2.638 47 C HA 0.255 4.708 4.460 -0.013 0.000 0.410 47 C C 0.736 175.720 174.990 -0.011 0.000 1.404 47 C CA -0.105 58.911 59.018 -0.003 0.000 1.651 47 C CB -1.580 26.159 27.740 -0.002 0.000 2.495 47 C HN 0.839 nan 8.230 nan 0.000 0.606 48 E N 5.060 125.252 120.200 -0.014 0.000 2.089 48 E HA 0.353 4.696 4.350 -0.013 0.000 0.284 48 E C -0.879 175.708 176.600 -0.021 0.000 1.023 48 E CA -0.622 55.765 56.400 -0.021 0.000 0.819 48 E CB 0.695 30.381 29.700 -0.025 0.000 1.076 48 E HN 0.765 nan 8.360 nan 0.000 0.396 49 L N 5.984 127.194 121.223 -0.022 0.000 2.278 49 L HA 0.332 4.664 4.340 -0.013 0.000 0.287 49 L C -0.664 176.193 176.870 -0.022 0.000 1.072 49 L CA -0.015 54.814 54.840 -0.018 0.000 0.819 49 L CB 0.458 42.507 42.059 -0.017 0.000 1.176 49 L HN 0.504 nan 8.230 nan 0.000 0.435 50 R N 3.244 123.734 120.500 -0.016 0.000 2.832 50 R HA 0.317 4.650 4.340 -0.013 0.000 0.271 50 R C -0.062 176.236 176.300 -0.003 0.000 0.996 50 R CA -0.813 55.278 56.100 -0.015 0.000 0.977 50 R CB 1.368 31.660 30.300 -0.014 0.000 1.168 50 R HN 0.570 nan 8.270 nan 0.000 0.482 51 D N 0.450 120.853 120.400 0.005 0.000 2.162 51 D HA 0.009 4.641 4.640 -0.013 0.000 0.203 51 D C 1.093 177.404 176.300 0.018 0.000 0.967 51 D CA 1.459 55.467 54.000 0.014 0.000 0.840 51 D CB 0.052 40.868 40.800 0.026 0.000 0.972 51 D HN 0.926 nan 8.370 nan 0.000 0.482 52 G N 1.530 110.343 108.800 0.022 0.000 2.160 52 G HA2 -0.262 3.690 3.960 -0.013 0.000 0.251 52 G HA3 -0.262 3.690 3.960 -0.013 0.000 0.251 52 G C -0.142 174.774 174.900 0.026 0.000 1.008 52 G CA 0.348 45.461 45.100 0.023 0.000 0.724 52 G HN 0.358 nan 8.290 nan 0.000 0.514 53 D N 0.105 120.526 120.400 0.035 0.000 2.365 53 D HA 0.361 4.994 4.640 -0.013 0.000 0.237 53 D C 1.424 177.745 176.300 0.035 0.000 1.190 53 D CA -0.487 53.532 54.000 0.032 0.000 0.867 53 D CB 0.513 41.334 40.800 0.035 0.000 1.050 53 D HN 0.248 nan 8.370 nan 0.000 0.491 54 K N 2.143 122.558 120.400 0.025 0.000 2.360 54 K HA -0.092 4.220 4.320 -0.013 0.000 0.201 54 K C 1.319 177.927 176.600 0.013 0.000 1.046 54 K CA 0.906 57.207 56.287 0.023 0.000 0.945 54 K CB 0.315 32.826 32.500 0.017 0.000 0.750 54 K HN 0.361 nan 8.250 nan 0.000 0.464 55 K N 0.110 120.515 120.400 0.008 0.000 2.459 55 K HA 0.021 4.334 4.320 -0.013 0.000 0.193 55 K C 0.087 176.669 176.600 -0.030 0.000 1.030 55 K CA 0.439 56.719 56.287 -0.010 0.000 1.026 55 K CB 0.328 32.823 32.500 -0.008 0.000 0.809 55 K HN -0.002 nan 8.250 nan 0.000 0.504 56 R N 0.291 120.789 120.500 -0.003 0.000 2.476 56 R HA 0.155 4.488 4.340 -0.013 0.000 0.305 56 R C -1.003 175.352 176.300 0.092 0.000 0.965 56 R CA -0.781 55.309 56.100 -0.018 0.000 0.867 56 R CB 0.926 31.273 30.300 0.079 0.000 1.176 56 R HN 0.042 nan 8.270 nan 0.000 0.447 57 Y N 0.697 120.998 120.300 0.001 0.000 3.491 57 Y HA -0.270 4.272 4.550 -0.013 0.000 0.215 57 Y C 0.318 176.217 175.900 -0.001 0.000 1.219 57 Y CA 0.497 58.597 58.100 -0.001 0.000 1.485 57 Y CB -1.908 36.550 38.460 -0.003 0.000 1.450 57 Y HN 0.545 nan 8.280 nan 0.000 0.603 58 V N -0.831 119.140 119.914 0.095 0.000 5.674 58 V HA -0.291 3.821 4.120 -0.013 0.000 0.156 58 V C 1.608 177.744 176.094 0.070 0.000 0.726 58 V CA 2.150 64.487 62.300 0.062 0.000 0.518 58 V CB -1.496 30.355 31.823 0.047 0.000 0.181 58 V HN 1.600 nan 8.190 nan 0.000 0.381 59 G N 1.880 110.725 108.800 0.075 0.000 2.184 59 G HA2 -0.349 3.604 3.960 -0.013 0.000 0.264 59 G HA3 -0.349 3.604 3.960 -0.013 0.000 0.264 59 G C 0.538 175.473 174.900 0.057 0.000 0.975 59 G CA 0.591 45.726 45.100 0.059 0.000 0.642 59 G HN 0.694 nan 8.290 nan 0.000 0.536 60 K N 0.801 121.249 120.400 0.080 0.000 2.410 60 K HA 0.348 4.660 4.320 -0.013 0.000 0.200 60 K C 1.626 178.212 176.600 -0.023 0.000 1.023 60 K CA 0.109 56.409 56.287 0.021 0.000 1.149 60 K CB 0.542 33.043 32.500 0.001 0.000 0.859 60 K HN 0.416 nan 8.250 nan 0.000 0.514 61 G N 0.114 108.945 108.800 0.051 0.000 2.559 61 G HA2 -0.075 3.877 3.960 -0.013 0.000 0.235 61 G HA3 -0.075 3.877 3.960 -0.013 0.000 0.235 61 G C 0.231 175.112 174.900 -0.032 0.000 1.266 61 G CA -0.384 44.729 45.100 0.021 0.000 0.847 61 G HN 0.348 nan 8.290 nan 0.000 0.583 62 C N 2.423 121.689 119.300 -0.057 0.000 2.849 62 C HA 0.255 4.707 4.460 -0.013 0.000 0.271 62 C C 2.349 177.319 174.990 -0.034 0.000 1.519 62 C CA -0.433 58.554 59.018 -0.052 0.000 1.783 62 C CB -1.612 26.081 27.740 -0.078 0.000 2.869 62 C HN 0.708 nan 8.230 nan 0.000 0.527 63 L N 0.601 121.818 121.223 -0.009 0.000 2.042 63 L HA -0.233 4.100 4.340 -0.013 0.000 0.210 63 L C 2.795 179.659 176.870 -0.010 0.000 1.076 63 L CA 1.644 56.483 54.840 -0.002 0.000 0.749 63 L CB -0.500 41.571 42.059 0.020 0.000 0.893 63 L HN 0.363 nan 8.230 nan 0.000 0.432 64 Q N 0.238 120.033 119.800 -0.007 0.000 2.079 64 Q HA -0.132 4.200 4.340 -0.013 0.000 0.200 64 Q C 2.215 178.205 176.000 -0.017 0.000 0.974 64 Q CA 1.994 57.792 55.803 -0.008 0.000 0.840 64 Q CB -0.252 28.483 28.738 -0.005 0.000 0.898 64 Q HN 0.427 nan 8.270 nan 0.000 0.430 65 A N -0.632 122.173 122.820 -0.025 0.000 1.902 65 A HA -0.112 4.200 4.320 -0.013 0.000 0.217 65 A C 2.282 179.842 177.584 -0.040 0.000 1.181 65 A CA 1.581 53.599 52.037 -0.032 0.000 0.623 65 A CB -0.843 18.135 19.000 -0.038 0.000 0.818 65 A HN 0.265 nan 8.150 nan 0.000 0.443 66 V N 0.188 120.073 119.914 -0.049 0.000 2.295 66 V HA -0.280 3.832 4.120 -0.013 0.000 0.246 66 V C 2.541 178.602 176.094 -0.056 0.000 1.049 66 V CA 2.420 64.678 62.300 -0.070 0.000 1.024 66 V CB -0.627 31.149 31.823 -0.078 0.000 0.648 66 V HN 0.672 nan 8.190 nan 0.000 0.447 67 K N 0.081 120.462 120.400 -0.032 0.000 2.063 67 K HA -0.227 4.085 4.320 -0.013 0.000 0.208 67 K C 2.043 178.634 176.600 -0.015 0.000 1.048 67 K CA 1.816 58.093 56.287 -0.017 0.000 0.928 67 K CB -0.165 32.331 32.500 -0.006 0.000 0.713 67 K HN 0.454 nan 8.250 nan 0.000 0.442 68 N N 0.484 119.173 118.700 -0.018 0.000 2.069 68 N HA -0.159 4.573 4.740 -0.013 0.000 0.191 68 N C 1.836 177.336 175.510 -0.017 0.000 1.031 68 N CA 1.361 54.402 53.050 -0.015 0.000 0.852 68 N CB -0.567 37.911 38.487 -0.016 0.000 1.018 68 N HN 0.002 nan 8.380 nan 0.000 0.423 69 V N 1.722 121.619 119.914 -0.028 0.000 2.255 69 V HA -0.259 3.854 4.120 -0.013 0.000 0.247 69 V C 1.738 177.822 176.094 -0.016 0.000 1.051 69 V CA 1.826 64.108 62.300 -0.029 0.000 1.018 69 V CB -0.769 31.023 31.823 -0.053 0.000 0.641 69 V HN 0.383 nan 8.190 nan 0.000 0.445 70 N N -0.677 118.010 118.700 -0.021 0.000 2.188 70 N HA -0.134 4.598 4.740 -0.013 0.000 0.184 70 N C 1.739 177.263 175.510 0.023 0.000 1.018 70 N CA 1.278 54.335 53.050 0.011 0.000 0.858 70 N CB 0.006 38.504 38.487 0.017 0.000 0.989 70 N HN 0.592 nan 8.380 nan 0.000 0.426 71 E N -0.669 119.538 120.200 0.011 0.000 2.447 71 E HA 0.087 4.430 4.350 -0.013 0.000 0.204 71 E C 0.993 177.598 176.600 0.009 0.000 0.977 71 E CA 0.151 56.559 56.400 0.013 0.000 0.950 71 E CB 0.890 30.597 29.700 0.011 0.000 0.975 71 E HN 0.113 nan 8.360 nan 0.000 0.496 72 V N 0.138 120.055 119.914 0.005 0.000 3.054 72 V HA 0.030 4.142 4.120 -0.013 0.000 0.227 72 V C 1.874 177.970 176.094 0.003 0.000 1.252 72 V CA 0.239 62.541 62.300 0.003 0.000 1.279 72 V CB 0.079 31.901 31.823 -0.000 0.000 1.118 72 V HN 0.087 nan 8.190 nan 0.000 0.504 73 I N 1.316 121.886 120.570 -0.000 0.000 2.235 73 I HA -0.022 4.140 4.170 -0.013 0.000 0.241 73 I C 2.636 178.756 176.117 0.006 0.000 1.085 73 I CA 1.775 63.075 61.300 -0.000 0.000 1.378 73 I CB -0.841 37.156 38.000 -0.006 0.000 1.076 73 I HN 0.405 nan 8.210 nan 0.000 0.415 74 G N 1.860 110.666 108.800 0.010 0.000 2.491 74 G HA2 -0.192 3.761 3.960 -0.013 0.000 0.218 74 G HA3 -0.192 3.761 3.960 -0.013 0.000 0.218 74 G C -0.636 174.277 174.900 0.020 0.000 1.180 74 G CA 0.896 46.008 45.100 0.021 0.000 0.774 74 G HN 0.297 nan 8.290 nan 0.000 0.562 75 P HA -0.001 nan 4.420 nan 0.000 0.219 75 P C 2.059 179.366 177.300 0.011 0.000 1.146 75 P CA 1.713 64.823 63.100 0.016 0.000 0.808 75 P CB -0.093 31.616 31.700 0.015 0.000 0.779 76 A N -0.764 122.061 122.820 0.009 0.000 1.969 76 A HA -0.114 4.198 4.320 -0.013 0.000 0.218 76 A C 2.058 179.645 177.584 0.005 0.000 1.169 76 A CA 1.280 53.320 52.037 0.005 0.000 0.635 76 A CB -1.457 17.545 19.000 0.003 0.000 0.810 76 A HN 0.151 nan 8.150 nan 0.000 0.445 77 L N 0.202 121.429 121.223 0.007 0.000 2.341 77 L HA 0.077 4.410 4.340 -0.013 0.000 0.214 77 L C 0.053 176.927 176.870 0.007 0.000 1.115 77 L CA -0.349 54.494 54.840 0.006 0.000 0.820 77 L CB -0.325 41.739 42.059 0.009 0.000 0.944 77 L HN 0.213 nan 8.230 nan 0.000 0.452 78 I N 1.440 122.016 120.570 0.011 0.000 2.752 78 I HA 0.007 4.169 4.170 -0.013 0.000 0.289 78 I C 1.500 177.620 176.117 0.006 0.000 1.197 78 I CA 1.112 62.420 61.300 0.012 0.000 1.432 78 I CB -0.438 37.571 38.000 0.015 0.000 1.359 78 I HN 0.406 nan 8.210 nan 0.000 0.571 79 G N 5.551 114.353 108.800 0.003 0.000 2.159 79 G HA2 -0.217 3.736 3.960 -0.013 0.000 0.256 79 G HA3 -0.217 3.736 3.960 -0.013 0.000 0.256 79 G C 0.487 175.381 174.900 -0.011 0.000 0.977 79 G CA -0.351 44.747 45.100 -0.003 0.000 0.652 79 G HN 0.500 nan 8.290 nan 0.000 0.531 80 R N 0.511 121.005 120.500 -0.011 0.000 2.532 80 R HA 0.444 4.777 4.340 -0.013 0.000 0.272 80 R C -0.567 175.716 176.300 -0.028 0.000 1.032 80 R CA -0.953 55.137 56.100 -0.016 0.000 1.089 80 R CB 0.654 30.947 30.300 -0.011 0.000 1.098 80 R HN 0.222 nan 8.270 nan 0.000 0.526 81 D N 2.423 122.804 120.400 -0.031 0.000 2.352 81 D HA -0.036 4.597 4.640 -0.013 0.000 0.245 81 D C 1.129 177.405 176.300 -0.041 0.000 1.224 81 D CA -0.016 53.958 54.000 -0.043 0.000 0.879 81 D CB 0.808 41.586 40.800 -0.037 0.000 1.057 81 D HN 0.441 nan 8.370 nan 0.000 0.491 82 E N 4.367 124.529 120.200 -0.063 0.000 2.265 82 E HA -0.180 4.163 4.350 -0.013 0.000 0.196 82 E C 1.659 178.221 176.600 -0.063 0.000 0.996 82 E CA 0.565 56.920 56.400 -0.075 0.000 0.832 82 E CB -0.278 29.344 29.700 -0.129 0.000 0.756 82 E HN 0.584 nan 8.360 nan 0.000 0.491 83 L N 0.387 121.579 121.223 -0.052 0.000 2.265 83 L HA -0.075 4.258 4.340 -0.013 0.000 0.215 83 L C 1.151 178.064 176.870 0.072 0.000 1.117 83 L CA 0.838 55.690 54.840 0.021 0.000 0.782 83 L CB -0.264 41.806 42.059 0.018 0.000 0.914 83 L HN -0.099 nan 8.230 nan 0.000 0.441 84 K N 0.941 121.358 120.400 0.027 0.000 2.502 84 K HA 0.039 4.352 4.320 -0.013 0.000 0.244 84 K C 0.881 177.499 176.600 0.029 0.000 1.249 84 K CA 0.047 56.349 56.287 0.023 0.000 1.193 84 K CB 0.855 33.357 32.500 0.004 0.000 1.674 84 K HN 0.098 nan 8.250 nan 0.000 0.302 85 Q N 1.595 121.429 119.800 0.057 0.000 2.030 85 Q HA -0.206 4.126 4.340 -0.013 0.000 0.204 85 Q C 1.758 177.773 176.000 0.024 0.000 0.986 85 Q CA 1.991 57.828 55.803 0.058 0.000 0.843 85 Q CB 0.083 28.874 28.738 0.089 0.000 0.904 85 Q HN 0.577 nan 8.270 nan 0.000 0.420 86 E N -0.252 119.954 120.200 0.011 0.000 2.077 86 E HA -0.262 4.080 4.350 -0.013 0.000 0.193 86 E C 1.910 178.508 176.600 -0.002 0.000 0.989 86 E CA 1.320 57.718 56.400 -0.002 0.000 0.800 86 E CB -0.169 29.524 29.700 -0.011 0.000 0.746 86 E HN 0.543 nan 8.360 nan 0.000 0.452 87 E N 0.163 120.363 120.200 -0.001 0.000 2.058 87 E HA -0.218 4.125 4.350 -0.013 0.000 0.194 87 E C 2.164 178.763 176.600 -0.002 0.000 0.997 87 E CA 1.234 57.633 56.400 -0.003 0.000 0.801 87 E CB -0.058 29.640 29.700 -0.003 0.000 0.746 87 E HN 0.324 nan 8.360 nan 0.000 0.450 88 L N 0.729 121.952 121.223 0.001 0.000 2.072 88 L HA -0.144 4.188 4.340 -0.013 0.000 0.205 88 L C 2.244 179.113 176.870 -0.001 0.000 1.079 88 L CA 0.861 55.701 54.840 -0.000 0.000 0.752 88 L CB -0.358 41.702 42.059 0.001 0.000 0.906 88 L HN 0.125 nan 8.230 nan 0.000 0.436 89 D N -0.282 120.118 120.400 0.000 0.000 2.123 89 D HA -0.156 4.476 4.640 -0.013 0.000 0.196 89 D C 2.155 178.451 176.300 -0.007 0.000 0.992 89 D CA 1.691 55.689 54.000 -0.004 0.000 0.833 89 D CB -0.150 40.648 40.800 -0.003 0.000 0.954 89 D HN 0.230 nan 8.370 nan 0.000 0.455 90 T N 1.325 115.875 114.554 -0.007 0.000 2.788 90 T HA -0.133 4.209 4.350 -0.013 0.000 0.268 90 T C 1.899 176.595 174.700 -0.007 0.000 1.044 90 T CA 0.441 62.536 62.100 -0.008 0.000 1.139 90 T CB -0.287 68.575 68.868 -0.009 0.000 0.867 90 T HN 0.037 nan 8.240 nan 0.000 0.454 91 L N 1.071 122.291 121.223 -0.006 0.000 2.012 91 L HA -0.015 4.317 4.340 -0.013 0.000 0.210 91 L C 2.260 179.126 176.870 -0.006 0.000 1.073 91 L CA 1.826 56.662 54.840 -0.005 0.000 0.748 91 L CB -0.690 41.367 42.059 -0.004 0.000 0.891 91 L HN 0.260 nan 8.230 nan 0.000 0.431 92 M N -1.456 118.140 119.600 -0.006 0.000 2.159 92 M HA -0.213 4.259 4.480 -0.013 0.000 0.263 92 M C 2.208 178.503 176.300 -0.008 0.000 1.063 92 M CA 1.602 56.897 55.300 -0.008 0.000 1.110 92 M CB -0.410 32.184 32.600 -0.010 0.000 1.374 92 M HN 0.307 nan 8.290 nan 0.000 0.411 93 L N -0.556 120.662 121.223 -0.009 0.000 2.046 93 L HA -0.222 4.111 4.340 -0.013 0.000 0.208 93 L C 2.619 179.485 176.870 -0.007 0.000 1.077 93 L CA 1.451 56.286 54.840 -0.008 0.000 0.747 93 L CB -0.682 41.372 42.059 -0.009 0.000 0.896 93 L HN 0.308 nan 8.230 nan 0.000 0.432 94 R N -0.155 120.342 120.500 -0.006 0.000 2.090 94 R HA -0.081 4.252 4.340 -0.013 0.000 0.228 94 R C 2.332 178.629 176.300 -0.004 0.000 1.110 94 R CA 0.878 56.974 56.100 -0.005 0.000 0.973 94 R CB -0.266 30.031 30.300 -0.006 0.000 0.869 94 R HN 0.313 nan 8.270 nan 0.000 0.440 95 L N 0.809 122.029 121.223 -0.005 0.000 2.042 95 L HA -0.251 4.081 4.340 -0.013 0.000 0.210 95 L C 2.457 179.324 176.870 -0.004 0.000 1.076 95 L CA 1.496 56.334 54.840 -0.004 0.000 0.749 95 L CB -0.473 41.584 42.059 -0.004 0.000 0.893 95 L HN 0.320 nan 8.230 nan 0.000 0.432 96 D N -0.376 120.021 120.400 -0.005 0.000 2.103 96 D HA -0.148 4.484 4.640 -0.013 0.000 0.199 96 D C 1.617 177.915 176.300 -0.003 0.000 0.978 96 D CA 1.440 55.438 54.000 -0.004 0.000 0.829 96 D CB 0.239 41.035 40.800 -0.005 0.000 0.981 96 D HN 0.372 nan 8.370 nan 0.000 0.464 97 G N 0.639 109.438 108.800 -0.003 0.000 2.162 97 G HA2 -0.250 3.702 3.960 -0.013 0.000 0.260 97 G HA3 -0.250 3.702 3.960 -0.013 0.000 0.260 97 G C 0.493 175.392 174.900 -0.001 0.000 0.976 97 G CA 1.177 46.276 45.100 -0.002 0.000 0.655 97 G HN 0.737 nan 8.290 nan 0.000 0.533 98 T N -3.305 111.250 114.554 0.000 0.000 2.887 98 T HA 0.716 5.058 4.350 -0.013 0.000 0.288 98 T C -1.223 173.480 174.700 0.005 0.000 1.021 98 T CA -1.100 61.002 62.100 0.003 0.000 1.000 98 T CB 2.972 71.843 68.868 0.004 0.000 1.034 98 T HN -0.124 nan 8.240 nan 0.000 0.467 99 P HA -0.050 nan 4.420 nan 0.000 0.217 99 P C 1.072 178.381 177.300 0.015 0.000 1.150 99 P CA 0.909 64.016 63.100 0.010 0.000 0.832 99 P CB 0.039 31.749 31.700 0.016 0.000 0.787 100 N N -1.047 117.664 118.700 0.018 0.000 2.235 100 N HA 0.020 4.752 4.740 -0.013 0.000 0.209 100 N C -0.048 175.469 175.510 0.011 0.000 1.122 100 N CA 0.002 53.066 53.050 0.022 0.000 0.845 100 N CB -0.361 38.143 38.487 0.029 0.000 1.004 100 N HN 0.003 nan 8.380 nan 0.000 0.499 101 K N -0.762 119.641 120.400 0.005 0.000 3.069 101 K HA -0.143 4.170 4.320 -0.013 0.000 0.267 101 K C 0.897 177.496 176.600 -0.002 0.000 1.082 101 K CA 0.554 56.841 56.287 -0.001 0.000 0.782 101 K CB -1.785 30.712 32.500 -0.005 0.000 1.230 101 K HN 0.479 nan 8.250 nan 0.000 0.488 102 G N 0.671 109.471 108.800 0.001 0.000 2.650 102 G HA2 -0.192 3.760 3.960 -0.013 0.000 0.214 102 G HA3 -0.192 3.760 3.960 -0.013 0.000 0.214 102 G C 1.211 176.111 174.900 -0.001 0.000 1.136 102 G CA 0.826 45.926 45.100 0.001 0.000 0.789 102 G HN 0.354 nan 8.290 nan 0.000 0.536 103 K N -0.132 120.267 120.400 -0.002 0.000 2.029 103 K HA 0.220 4.533 4.320 -0.013 0.000 0.205 103 K C 2.143 178.740 176.600 -0.005 0.000 1.042 103 K CA 0.372 56.657 56.287 -0.002 0.000 0.949 103 K CB -0.174 32.325 32.500 -0.002 0.000 0.740 103 K HN 0.259 nan 8.250 nan 0.000 0.442 104 L N 0.016 121.235 121.223 -0.007 0.000 2.375 104 L HA 0.219 4.552 4.340 -0.013 0.000 0.215 104 L C 0.481 177.343 176.870 -0.014 0.000 1.108 104 L CA 0.251 55.085 54.840 -0.010 0.000 0.830 104 L CB 0.158 42.211 42.059 -0.010 0.000 0.959 104 L HN 0.536 nan 8.230 nan 0.000 0.457 105 G N -0.544 108.249 108.800 -0.013 0.000 3.039 105 G HA2 -0.067 3.886 3.960 -0.013 0.000 0.686 105 G HA3 -0.067 3.886 3.960 -0.013 0.000 0.686 105 G C 0.520 175.408 174.900 -0.020 0.000 1.066 105 G CA -0.337 44.754 45.100 -0.016 0.000 0.774 105 G HN 0.157 nan 8.290 nan 0.000 0.591 106 A N 1.894 124.703 122.820 -0.019 0.000 1.972 106 A HA -0.072 4.240 4.320 -0.013 0.000 0.219 106 A C 2.189 179.754 177.584 -0.032 0.000 1.169 106 A CA 2.149 54.173 52.037 -0.023 0.000 0.635 106 A CB -0.589 18.401 19.000 -0.018 0.000 0.810 106 A HN 1.636 nan 8.150 nan 0.000 0.446 107 N N -0.407 118.273 118.700 -0.033 0.000 2.459 107 N HA 0.110 4.842 4.740 -0.013 0.000 0.181 107 N C 1.574 177.058 175.510 -0.044 0.000 1.046 107 N CA 0.923 53.948 53.050 -0.042 0.000 0.904 107 N CB -0.133 38.328 38.487 -0.043 0.000 0.964 107 N HN 0.354 nan 8.380 nan 0.000 0.444 108 A N 1.416 124.214 122.820 -0.038 0.000 1.878 108 A HA 0.121 4.433 4.320 -0.013 0.000 0.213 108 A C 2.169 179.731 177.584 -0.036 0.000 1.192 108 A CA 0.441 52.455 52.037 -0.038 0.000 0.619 108 A CB -0.463 18.518 19.000 -0.031 0.000 0.837 108 A HN 0.255 nan 8.150 nan 0.000 0.446 109 I N -0.591 119.959 120.570 -0.033 0.000 2.202 109 I HA -0.212 3.951 4.170 -0.013 0.000 0.242 109 I C 2.449 178.540 176.117 -0.043 0.000 1.091 109 I CA 1.240 62.521 61.300 -0.031 0.000 1.368 109 I CB -0.261 37.724 38.000 -0.026 0.000 1.058 109 I HN 0.383 nan 8.210 nan 0.000 0.410 110 L N 1.258 122.449 121.223 -0.054 0.000 2.046 110 L HA -0.093 4.239 4.340 -0.013 0.000 0.208 110 L C 2.335 179.146 176.870 -0.098 0.000 1.077 110 L CA 2.198 56.990 54.840 -0.080 0.000 0.747 110 L CB -1.148 40.859 42.059 -0.086 0.000 0.896 110 L HN 0.192 nan 8.230 nan 0.000 0.432 111 G N -1.286 107.468 108.800 -0.077 0.000 2.442 111 G HA2 -0.280 3.672 3.960 -0.013 0.000 0.219 111 G HA3 -0.280 3.672 3.960 -0.013 0.000 0.219 111 G C 1.573 176.446 174.900 -0.045 0.000 1.141 111 G CA 1.039 46.099 45.100 -0.066 0.000 0.763 111 G HN 0.545 nan 8.290 nan 0.000 0.554 112 C N -0.010 119.269 119.300 -0.035 0.000 2.432 112 C HA 0.003 4.455 4.460 -0.013 0.000 0.277 112 C C 3.320 178.300 174.990 -0.017 0.000 1.249 112 C CA 1.239 60.247 59.018 -0.016 0.000 1.725 112 C CB -0.850 26.881 27.740 -0.014 0.000 2.028 112 C HN 0.473 nan 8.230 nan 0.000 0.477 113 S N 0.223 115.901 115.700 -0.036 0.000 2.359 113 S HA -0.195 4.268 4.470 -0.013 0.000 0.224 113 S C 1.865 176.445 174.600 -0.035 0.000 1.035 113 S CA 1.840 60.020 58.200 -0.033 0.000 1.018 113 S CB -0.296 62.873 63.200 -0.052 0.000 0.876 113 S HN 0.550 nan 8.310 nan 0.000 0.448 114 M N 0.857 120.388 119.600 -0.116 0.000 2.065 114 M HA -0.094 4.379 4.480 -0.013 0.000 0.259 114 M C 2.498 178.842 176.300 0.073 0.000 1.069 114 M CA 1.797 56.998 55.300 -0.164 0.000 1.110 114 M CB -0.583 31.785 32.600 -0.385 0.000 1.328 114 M HN 0.464 nan 8.290 nan 0.000 0.405 115 A N 0.314 123.164 122.820 0.050 0.000 1.930 115 A HA -0.097 4.215 4.320 -0.013 0.000 0.217 115 A C 2.091 179.708 177.584 0.056 0.000 1.175 115 A CA 1.317 53.420 52.037 0.109 0.000 0.627 115 A CB -0.926 18.139 19.000 0.108 0.000 0.815 115 A HN 0.450 nan 8.150 nan 0.000 0.443 116 I N 0.805 121.387 120.570 0.020 0.000 2.151 116 I HA -0.317 3.846 4.170 -0.013 0.000 0.243 116 I C 2.938 179.009 176.117 -0.076 0.000 1.080 116 I CA 1.820 63.103 61.300 -0.029 0.000 1.339 116 I CB -0.231 37.765 38.000 -0.006 0.000 1.039 116 I HN 0.531 nan 8.210 nan 0.000 0.409 117 S N 0.534 116.248 115.700 0.024 0.000 2.402 117 S HA -0.177 4.285 4.470 -0.013 0.000 0.229 117 S C 1.943 176.460 174.600 -0.138 0.000 1.021 117 S CA 0.886 59.127 58.200 0.068 0.000 0.974 117 S CB -0.334 63.043 63.200 0.295 0.000 0.800 117 S HN 0.398 nan 8.310 nan 0.000 0.484 118 K N 1.528 121.879 120.400 -0.081 0.000 2.062 118 K HA 0.196 4.509 4.320 -0.013 0.000 0.205 118 K C 2.566 178.720 176.600 -0.743 0.000 1.051 118 K CA 1.024 57.196 56.287 -0.191 0.000 0.941 118 K CB -0.499 32.065 32.500 0.107 0.000 0.719 118 K HN 0.474 nan 8.250 nan 0.000 0.440 119 A N 1.535 123.827 122.820 -0.880 0.000 1.902 119 A HA -0.118 4.194 4.320 -0.013 0.000 0.217 119 A C 2.355 179.426 177.584 -0.854 0.000 1.181 119 A CA 1.857 53.092 52.037 -1.336 0.000 0.623 119 A CB -0.666 17.986 19.000 -0.579 0.000 0.818 119 A HN 0.325 nan 8.150 nan 0.000 0.443 120 A N -0.102 122.320 122.820 -0.664 0.000 1.873 120 A HA 0.197 4.509 4.320 -0.013 0.000 0.215 120 A C 2.528 179.518 177.584 -0.991 0.000 1.186 120 A CA 2.001 53.600 52.037 -0.730 0.000 0.616 120 A CB -1.110 17.457 19.000 -0.721 0.000 0.823 120 A HN 1.079 nan 8.150 nan 0.000 0.442 121 A N 0.053 122.199 122.820 -1.125 0.000 1.892 121 A HA 0.037 4.350 4.320 -0.013 0.000 0.218 121 A C 2.519 179.861 177.584 -0.404 0.000 1.188 121 A CA 2.505 54.126 52.037 -0.693 0.000 0.631 121 A CB -1.115 17.667 19.000 -0.363 0.000 0.822 121 A HN 1.133 nan 8.150 nan 0.000 0.447 122 A N -0.353 122.203 122.820 -0.440 0.000 1.902 122 A HA 0.160 4.472 4.320 -0.013 0.000 0.217 122 A C 2.520 179.991 177.584 -0.189 0.000 1.181 122 A CA 2.150 54.044 52.037 -0.239 0.000 0.623 122 A CB -1.044 17.824 19.000 -0.221 0.000 0.818 122 A HN 1.142 nan 8.150 nan 0.000 0.443 123 A N -0.527 122.127 122.820 -0.277 0.000 1.908 123 A HA -0.156 4.156 4.320 -0.013 0.000 0.218 123 A C 2.062 179.568 177.584 -0.130 0.000 1.181 123 A CA 1.790 53.719 52.037 -0.181 0.000 0.627 123 A CB -0.331 18.543 19.000 -0.209 0.000 0.818 123 A HN 0.324 nan 8.150 nan 0.000 0.445 124 K N -1.389 118.915 120.400 -0.160 0.000 2.365 124 K HA 0.028 4.340 4.320 -0.013 0.000 0.199 124 K C 1.149 177.716 176.600 -0.055 0.000 1.045 124 K CA 0.799 57.044 56.287 -0.070 0.000 0.962 124 K CB -0.468 32.035 32.500 0.004 0.000 0.759 124 K HN 0.842 nan 8.250 nan 0.000 0.469 125 G N 1.703 110.457 108.800 -0.077 0.000 2.198 125 G HA2 -0.233 3.720 3.960 -0.013 0.000 0.257 125 G HA3 -0.233 3.720 3.960 -0.013 0.000 0.257 125 G C 0.095 174.963 174.900 -0.053 0.000 1.042 125 G CA 0.502 45.573 45.100 -0.049 0.000 0.791 125 G HN 0.249 nan 8.290 nan 0.000 0.502 126 V N -3.764 116.103 119.914 -0.079 0.000 3.074 126 V HA 0.980 5.092 4.120 -0.013 0.000 0.314 126 V C -2.270 173.729 176.094 -0.159 0.000 1.117 126 V CA -2.739 59.498 62.300 -0.105 0.000 1.014 126 V CB 2.123 33.893 31.823 -0.088 0.000 1.057 126 V HN 0.064 nan 8.190 nan 0.000 0.438 127 P HA 0.239 nan 4.420 nan 0.000 0.272 127 P C 0.727 177.821 177.300 -0.344 0.000 1.230 127 P CA -0.375 62.533 63.100 -0.319 0.000 0.788 127 P CB 0.761 32.137 31.700 -0.540 0.000 0.949 128 L N 3.126 124.235 121.223 -0.189 0.000 2.021 128 L HA -0.254 4.078 4.340 -0.013 0.000 0.215 128 L C 2.378 179.182 176.870 -0.110 0.000 1.074 128 L CA 2.099 56.870 54.840 -0.115 0.000 0.760 128 L CB -1.915 40.077 42.059 -0.112 0.000 0.889 128 L HN 0.519 nan 8.230 nan 0.000 0.433 129 Y N -1.493 118.762 120.300 -0.075 0.000 2.207 129 Y HA -0.170 4.372 4.550 -0.012 0.000 0.287 129 Y C 2.427 178.301 175.900 -0.043 0.000 1.156 129 Y CA 1.246 59.298 58.100 -0.080 0.000 1.182 129 Y CB -1.010 37.397 38.460 -0.088 0.000 0.979 129 Y HN 0.036 nan 8.280 nan 0.000 0.521 130 R N -0.142 120.059 120.500 -0.499 0.000 2.075 130 R HA -0.175 4.157 4.340 -0.013 0.000 0.232 130 R C 2.196 178.432 176.300 -0.107 0.000 1.126 130 R CA 1.737 57.693 56.100 -0.241 0.000 0.963 130 R CB -1.284 28.812 30.300 -0.339 0.000 0.858 130 R HN 0.581 nan 8.270 nan 0.000 0.435 131 Y N 1.607 121.792 120.300 -0.192 0.000 2.145 131 Y HA -0.185 4.357 4.550 -0.013 0.000 0.286 131 Y C 2.250 178.101 175.900 -0.082 0.000 1.145 131 Y CA 1.589 59.612 58.100 -0.128 0.000 1.148 131 Y CB -0.301 38.075 38.460 -0.140 0.000 0.981 131 Y HN -0.072 nan 8.280 nan 0.000 0.507 132 L N -0.366 120.793 121.223 -0.106 0.000 2.083 132 L HA -0.213 4.119 4.340 -0.013 0.000 0.209 132 L C 2.782 179.571 176.870 -0.135 0.000 1.083 132 L CA 1.009 55.775 54.840 -0.124 0.000 0.752 132 L CB -1.006 41.038 42.059 -0.025 0.000 0.899 132 L HN 0.349 nan 8.230 nan 0.000 0.433 133 A N 0.369 123.136 122.820 -0.088 0.000 1.933 133 A HA -0.225 4.087 4.320 -0.013 0.000 0.218 133 A C 2.571 180.087 177.584 -0.113 0.000 1.175 133 A CA 2.002 54.001 52.037 -0.064 0.000 0.628 133 A CB -0.656 18.340 19.000 -0.006 0.000 0.814 133 A HN 0.525 nan 8.150 nan 0.000 0.444 134 S N 0.099 115.694 115.700 -0.175 0.000 2.368 134 S HA -0.117 4.346 4.470 -0.013 0.000 0.225 134 S C 1.941 176.406 174.600 -0.224 0.000 1.030 134 S CA 1.441 59.524 58.200 -0.194 0.000 0.999 134 S CB -0.792 62.270 63.200 -0.229 0.000 0.844 134 S HN 0.448 nan 8.310 nan 0.000 0.459 135 L N 1.248 122.275 121.223 -0.326 0.000 2.042 135 L HA -0.057 4.276 4.340 -0.013 0.000 0.210 135 L C 3.086 179.870 176.870 -0.143 0.000 1.076 135 L CA 1.411 56.098 54.840 -0.255 0.000 0.749 135 L CB -0.716 41.179 42.059 -0.274 0.000 0.893 135 L HN 0.539 nan 8.230 nan 0.000 0.432 136 A N -0.744 122.004 122.820 -0.119 0.000 2.169 136 A HA 0.218 4.530 4.320 -0.013 0.000 0.212 136 A C 1.738 179.281 177.584 -0.070 0.000 1.153 136 A CA 0.753 52.743 52.037 -0.078 0.000 0.756 136 A CB -0.410 18.556 19.000 -0.057 0.000 0.813 136 A HN 0.532 nan 8.150 nan 0.000 0.471 137 G N -0.640 108.114 108.800 -0.078 0.000 2.179 137 G HA2 -0.242 3.711 3.960 -0.013 0.000 0.257 137 G HA3 -0.242 3.711 3.960 -0.013 0.000 0.257 137 G C 0.305 175.175 174.900 -0.049 0.000 1.010 137 G CA 0.498 45.561 45.100 -0.062 0.000 0.736 137 G HN 0.594 nan 8.290 nan 0.000 0.513 138 T N 0.419 114.945 114.554 -0.047 0.000 2.817 138 T HA 0.282 4.625 4.350 -0.013 0.000 0.295 138 T C 1.690 176.374 174.700 -0.028 0.000 0.958 138 T CA 0.456 62.535 62.100 -0.034 0.000 1.157 138 T CB 1.217 70.068 68.868 -0.028 0.000 0.898 138 T HN 0.391 nan 8.240 nan 0.000 0.536 139 K N 1.983 122.367 120.400 -0.026 0.000 2.167 139 K HA 0.041 4.354 4.320 -0.013 0.000 0.203 139 K C 0.874 177.465 176.600 -0.015 0.000 1.052 139 K CA 0.805 57.079 56.287 -0.021 0.000 0.956 139 K CB 0.372 32.857 32.500 -0.024 0.000 0.735 139 K HN 0.596 nan 8.250 nan 0.000 0.451 140 E N 1.085 121.276 120.200 -0.016 0.000 2.281 140 E HA 0.203 4.545 4.350 -0.013 0.000 0.266 140 E C -1.066 175.527 176.600 -0.012 0.000 0.893 140 E CA -0.330 56.063 56.400 -0.011 0.000 0.798 140 E CB 0.991 30.679 29.700 -0.020 0.000 1.245 140 E HN -0.008 nan 8.360 nan 0.000 0.410 141 L N 4.174 125.399 121.223 0.003 0.000 2.467 141 L HA 0.369 4.702 4.340 -0.013 0.000 0.270 141 L C 0.473 177.327 176.870 -0.027 0.000 1.205 141 L CA 0.299 55.136 54.840 -0.005 0.000 0.828 141 L CB 0.278 42.349 42.059 0.021 0.000 1.101 141 L HN 0.612 nan 8.230 nan 0.000 0.479 142 R N 1.848 122.316 120.500 -0.054 0.000 2.629 142 R HA 0.489 4.821 4.340 -0.013 0.000 0.266 142 R C -1.787 174.464 176.300 -0.081 0.000 1.051 142 R CA -1.057 55.011 56.100 -0.054 0.000 0.895 142 R CB 1.012 31.274 30.300 -0.063 0.000 1.246 142 R HN 0.256 nan 8.270 nan 0.000 0.459 143 L N 3.082 124.291 121.223 -0.023 0.000 2.380 143 L HA 0.429 4.761 4.340 -0.013 0.000 0.273 143 L C -1.922 174.925 176.870 -0.040 0.000 1.138 143 L CA -1.560 53.284 54.840 0.008 0.000 0.832 143 L CB 0.724 42.932 42.059 0.249 0.000 1.124 143 L HN 0.657 nan 8.230 nan 0.000 0.454 144 P HA 0.115 nan 4.420 nan 0.000 0.284 144 P C -0.498 176.773 177.300 -0.048 0.000 1.258 144 P CA -0.536 62.488 63.100 -0.126 0.000 0.824 144 P CB 1.935 33.578 31.700 -0.094 0.000 1.038 145 V N 3.835 123.610 119.914 -0.231 0.000 2.508 145 V HA 0.210 4.323 4.120 -0.013 0.000 0.281 145 V C -2.093 174.021 176.094 0.034 0.000 1.041 145 V CA -2.080 60.217 62.300 -0.005 0.000 1.016 145 V CB 0.409 32.258 31.823 0.044 0.000 0.984 145 V HN 0.519 nan 8.190 nan 0.000 0.478 146 P HA 0.261 nan 4.420 nan 0.000 0.286 146 P C -0.970 175.999 177.300 -0.551 0.000 1.269 146 P CA -0.360 62.519 63.100 -0.369 0.000 0.787 146 P CB 0.789 32.134 31.700 -0.592 0.000 0.920 147 C N 4.579 123.644 119.300 -0.393 0.000 2.239 147 C HA 0.475 4.927 4.460 -0.013 0.000 0.325 147 C C 0.084 174.937 174.990 -0.228 0.000 1.231 147 C CA -0.432 58.459 59.018 -0.212 0.000 1.652 147 C CB -1.562 26.140 27.740 -0.063 0.000 2.284 147 C HN 0.426 nan 8.230 nan 0.000 0.499 148 F N 2.937 122.924 119.950 0.061 0.000 2.385 148 F HA 0.299 4.819 4.527 -0.012 0.000 0.360 148 F C 0.672 176.501 175.800 0.047 0.000 1.122 148 F CA -0.427 57.593 58.000 0.034 0.000 1.090 148 F CB 0.540 39.572 39.000 0.053 0.000 1.150 148 F HN 0.541 nan 8.300 nan 0.000 0.472 149 N N 3.195 122.028 118.700 0.221 0.000 2.448 149 N HA 0.135 4.868 4.740 -0.013 0.000 0.250 149 N C 0.473 176.087 175.510 0.174 0.000 1.136 149 N CA -0.178 52.980 53.050 0.179 0.000 0.953 149 N CB 0.806 39.394 38.487 0.168 0.000 1.251 149 N HN 0.463 nan 8.380 nan 0.000 0.502 150 V N 1.259 121.288 119.914 0.193 0.000 3.565 150 V HA 0.434 4.546 4.120 -0.013 0.000 0.260 150 V C 0.680 176.874 176.094 0.167 0.000 1.231 150 V CA 0.433 62.845 62.300 0.186 0.000 1.100 150 V CB -0.282 31.686 31.823 0.241 0.000 0.807 150 V HN 0.391 nan 8.190 nan 0.000 0.454 151 I N 2.572 123.249 120.570 0.179 0.000 2.410 151 I HA 0.490 4.652 4.170 -0.013 0.000 0.286 151 I C -1.004 175.231 176.117 0.196 0.000 1.009 151 I CA -0.361 61.022 61.300 0.137 0.000 1.111 151 I CB 1.557 39.552 38.000 -0.009 0.000 1.262 151 I HN 0.128 nan 8.210 nan 0.000 0.443 152 N N 4.594 123.381 118.700 0.144 0.000 2.438 152 N HA 0.644 5.377 4.740 -0.013 0.000 0.282 152 N C 0.057 175.660 175.510 0.156 0.000 1.037 152 N CA -0.178 52.967 53.050 0.160 0.000 0.942 152 N CB 2.221 40.774 38.487 0.110 0.000 1.136 152 N HN 0.804 nan 8.380 nan 0.000 0.481 153 G N -0.871 108.062 108.800 0.221 0.000 3.166 153 G HA2 0.695 4.647 3.960 -0.013 0.000 0.267 153 G HA3 0.695 4.647 3.960 -0.013 0.000 0.267 153 G C 0.115 175.154 174.900 0.231 0.000 1.256 153 G CA -0.095 45.133 45.100 0.214 0.000 0.859 153 G HN 0.730 nan 8.290 nan 0.000 0.590 154 G N -0.457 108.514 108.800 0.284 0.000 2.575 154 G HA2 -0.235 3.717 3.960 -0.013 0.000 0.267 154 G HA3 -0.235 3.717 3.960 -0.013 0.000 0.267 154 G C 0.360 175.450 174.900 0.317 0.000 1.264 154 G CA 0.445 45.776 45.100 0.386 0.000 0.935 154 G HN 0.851 nan 8.290 nan 0.000 0.568 155 K N 1.313 121.954 120.400 0.402 0.000 2.419 155 K HA 0.169 4.482 4.320 -0.013 0.000 0.282 155 K C 0.662 177.451 176.600 0.314 0.000 1.056 155 K CA 0.500 57.021 56.287 0.391 0.000 1.035 155 K CB -0.424 32.310 32.500 0.391 0.000 0.921 155 K HN 0.725 nan 8.250 nan 0.000 0.472 156 H N -0.361 118.774 119.070 0.109 0.000 2.713 156 H HA -0.213 4.336 4.556 -0.013 0.000 0.311 156 H C -0.587 174.773 175.328 0.053 0.000 1.175 156 H CA 0.613 56.698 56.048 0.062 0.000 1.143 156 H CB -1.434 28.365 29.762 0.062 0.000 1.434 156 H HN 0.619 nan 8.280 nan 0.000 0.418 157 A N 0.413 123.295 122.820 0.104 0.000 2.325 157 A HA 0.634 4.946 4.320 -0.013 0.000 0.333 157 A C 1.090 178.681 177.584 0.013 0.000 1.155 157 A CA 0.041 52.121 52.037 0.071 0.000 0.814 157 A CB 1.182 20.232 19.000 0.083 0.000 1.206 157 A HN 0.406 nan 8.150 nan 0.000 0.482 158 G N 2.010 110.816 108.800 0.011 0.000 3.064 158 G HA2 0.447 4.399 3.960 -0.013 0.000 0.286 158 G HA3 0.447 4.399 3.960 -0.013 0.000 0.286 158 G C -0.264 174.611 174.900 -0.041 0.000 0.834 158 G CA -0.030 45.060 45.100 -0.017 0.000 1.856 158 G HN 1.087 nan 8.290 nan 0.000 0.559 159 N N -1.516 117.142 118.700 -0.071 0.000 3.355 159 N HA 0.366 5.098 4.740 -0.013 0.000 0.238 159 N C 0.452 175.887 175.510 -0.125 0.000 1.466 159 N CA -0.200 52.795 53.050 -0.092 0.000 0.882 159 N CB 0.720 39.152 38.487 -0.091 0.000 1.406 159 N HN 0.055 nan 8.380 nan 0.000 0.500 160 A N -0.707 122.037 122.820 -0.127 0.000 2.167 160 A HA 0.188 4.501 4.320 -0.013 0.000 0.214 160 A C 0.575 178.082 177.584 -0.129 0.000 1.151 160 A CA 0.234 52.180 52.037 -0.151 0.000 0.735 160 A CB -0.526 18.400 19.000 -0.123 0.000 0.802 160 A HN 0.569 nan 8.150 nan 0.000 0.467 161 L N 1.841 123.020 121.223 -0.074 0.000 2.597 161 L HA 0.141 4.473 4.340 -0.013 0.000 0.271 161 L C -1.224 175.717 176.870 0.118 0.000 1.157 161 L CA -1.266 53.582 54.840 0.014 0.000 0.928 161 L CB 0.638 42.708 42.059 0.019 0.000 1.216 161 L HN 0.056 nan 8.230 nan 0.000 0.481 162 P HA -0.081 nan 4.420 nan 0.000 0.222 162 P C 0.391 178.109 177.300 0.697 0.000 1.157 162 P CA 0.769 64.126 63.100 0.428 0.000 0.816 162 P CB 0.149 32.034 31.700 0.308 0.000 0.813 163 F N 0.323 120.481 119.950 0.347 0.000 2.375 163 F HA 0.201 4.720 4.527 -0.013 0.000 0.333 163 F C 2.266 178.233 175.800 0.278 0.000 1.104 163 F CA -0.778 57.390 58.000 0.279 0.000 1.149 163 F CB 1.393 40.545 39.000 0.254 0.000 1.190 163 F HN -0.114 nan 8.300 nan 0.000 0.533 164 Q N 1.307 121.277 119.800 0.283 0.000 2.165 164 Q HA 0.027 4.359 4.340 -0.013 0.000 0.197 164 Q C -0.602 175.512 176.000 0.191 0.000 0.952 164 Q CA 0.921 56.854 55.803 0.217 0.000 0.848 164 Q CB 0.491 29.296 28.738 0.111 0.000 0.931 164 Q HN 0.655 nan 8.270 nan 0.000 0.470 165 E N -0.233 119.985 120.200 0.031 0.000 2.260 165 E HA 0.307 4.650 4.350 -0.013 0.000 0.266 165 E C -1.647 174.854 176.600 -0.164 0.000 0.887 165 E CA -0.353 56.072 56.400 0.042 0.000 0.777 165 E CB 1.601 31.315 29.700 0.024 0.000 1.205 165 E HN 0.054 nan 8.360 nan 0.000 0.414 166 F N 3.164 123.123 119.950 0.014 0.000 2.403 166 F HA 0.443 4.963 4.527 -0.011 0.000 0.355 166 F C 0.086 175.875 175.800 -0.019 0.000 1.119 166 F CA -0.604 57.366 58.000 -0.051 0.000 1.007 166 F CB 0.950 39.901 39.000 -0.082 0.000 1.194 166 F HN 0.190 nan 8.300 nan 0.000 0.443 167 M N 5.121 124.763 119.600 0.071 0.000 2.664 167 M HA 0.666 5.138 4.480 -0.013 0.000 0.314 167 M C -0.650 175.713 176.300 0.104 0.000 1.200 167 M CA -1.031 54.331 55.300 0.103 0.000 0.916 167 M CB 2.844 35.481 32.600 0.061 0.000 1.717 167 M HN 0.461 nan 8.290 nan 0.000 0.470 168 I N -0.544 120.151 120.570 0.209 0.000 2.569 168 I HA 0.982 5.144 4.170 -0.013 0.000 0.296 168 I C -1.078 175.316 176.117 0.460 0.000 1.028 168 I CA -0.830 60.647 61.300 0.295 0.000 1.082 168 I CB 2.059 40.182 38.000 0.205 0.000 1.264 168 I HN 0.729 nan 8.210 nan 0.000 0.429 169 A N 6.098 129.184 122.820 0.444 0.000 2.385 169 A HA 0.717 5.030 4.320 -0.013 0.000 0.290 169 A C -2.709 174.892 177.584 0.028 0.000 1.094 169 A CA -1.479 50.700 52.037 0.235 0.000 0.729 169 A CB 1.223 20.250 19.000 0.045 0.000 1.194 169 A HN 0.617 nan 8.150 nan 0.000 0.442 170 P HA 0.096 nan 4.420 nan 0.000 0.230 170 P C 1.189 178.340 177.300 -0.248 0.000 1.791 170 P CA 0.069 62.601 63.100 -0.946 0.000 1.020 170 P CB -0.177 31.060 31.700 -0.771 0.000 1.977 171 V N -0.578 119.274 119.914 -0.103 0.000 2.594 171 V HA -0.157 3.955 4.120 -0.013 0.000 0.253 171 V C 1.565 177.749 176.094 0.150 0.000 1.069 171 V CA 1.396 63.773 62.300 0.130 0.000 1.082 171 V CB -1.164 30.768 31.823 0.182 0.000 0.680 171 V HN 0.109 nan 8.190 nan 0.000 0.469 172 K N 1.184 121.606 120.400 0.036 0.000 2.374 172 K HA 0.486 4.799 4.320 -0.013 0.000 0.196 172 K C 1.008 177.631 176.600 0.038 0.000 1.023 172 K CA 0.598 56.921 56.287 0.059 0.000 1.103 172 K CB 0.006 32.525 32.500 0.031 0.000 0.848 172 K HN 0.627 nan 8.250 nan 0.000 0.528 173 A N 1.571 124.388 122.820 -0.004 0.000 2.507 173 A HA 0.093 4.405 4.320 -0.013 0.000 0.235 173 A C 1.236 178.802 177.584 -0.030 0.000 1.070 173 A CA 0.652 52.619 52.037 -0.116 0.000 0.768 173 A CB 0.112 18.928 19.000 -0.305 0.000 1.011 173 A HN 0.353 nan 8.150 nan 0.000 0.502 174 T N -1.855 112.599 114.554 -0.167 0.000 3.054 174 T HA 0.387 4.729 4.350 -0.013 0.000 0.255 174 T C 0.439 175.014 174.700 -0.210 0.000 1.035 174 T CA 0.539 62.611 62.100 -0.047 0.000 0.941 174 T CB -0.564 68.300 68.868 -0.006 0.000 1.026 174 T HN 1.464 nan 8.240 nan 0.000 0.533 175 S N -0.630 114.682 115.700 -0.647 0.000 2.607 175 S HA 0.606 5.068 4.470 -0.013 0.000 0.273 175 S C 0.113 173.987 174.600 -1.210 0.000 1.148 175 S CA -0.910 56.875 58.200 -0.691 0.000 0.833 175 S CB 1.009 64.053 63.200 -0.260 0.000 1.130 175 S HN -0.039 nan 8.310 nan 0.000 0.470 176 F N 2.106 121.636 119.950 -0.700 0.000 2.134 176 F HA 0.001 4.521 4.527 -0.012 0.000 0.299 176 F C 2.475 178.150 175.800 -0.209 0.000 1.097 176 F CA 2.202 60.013 58.000 -0.316 0.000 1.264 176 F CB -0.649 38.384 39.000 0.055 0.000 1.001 176 F HN 0.639 nan 8.300 nan 0.000 0.479 177 S N -0.156 115.427 115.700 -0.196 0.000 2.359 177 S HA -0.278 4.184 4.470 -0.013 0.000 0.224 177 S C 2.042 176.469 174.600 -0.287 0.000 1.035 177 S CA 1.628 59.718 58.200 -0.183 0.000 1.018 177 S CB -0.485 62.675 63.200 -0.067 0.000 0.876 177 S HN 0.592 nan 8.310 nan 0.000 0.448 178 E N 0.814 120.819 120.200 -0.325 0.000 2.072 178 E HA -0.105 4.238 4.350 -0.013 0.000 0.191 178 E C 2.190 178.576 176.600 -0.357 0.000 0.985 178 E CA 0.868 57.092 56.400 -0.294 0.000 0.801 178 E CB -0.241 29.290 29.700 -0.281 0.000 0.750 178 E HN 0.456 nan 8.360 nan 0.000 0.452 179 A N 1.305 123.820 122.820 -0.508 0.000 1.883 179 A HA -0.210 4.102 4.320 -0.013 0.000 0.217 179 A C 2.156 179.597 177.584 -0.239 0.000 1.186 179 A CA 1.547 53.357 52.037 -0.378 0.000 0.624 179 A CB -0.781 18.024 19.000 -0.324 0.000 0.822 179 A HN 0.389 nan 8.150 nan 0.000 0.444 180 L N -0.194 120.760 121.223 -0.448 0.000 2.017 180 L HA -0.108 4.224 4.340 -0.013 0.000 0.208 180 L C 2.490 179.257 176.870 -0.170 0.000 1.073 180 L CA 2.492 57.175 54.840 -0.260 0.000 0.745 180 L CB -0.673 41.131 42.059 -0.426 0.000 0.894 180 L HN 0.502 nan 8.230 nan 0.000 0.432 181 R N -0.919 119.482 120.500 -0.164 0.000 2.073 181 R HA -0.186 4.147 4.340 -0.013 0.000 0.234 181 R C 2.253 178.521 176.300 -0.052 0.000 1.134 181 R CA 2.131 58.182 56.100 -0.081 0.000 0.952 181 R CB -0.321 29.944 30.300 -0.059 0.000 0.850 181 R HN 0.374 nan 8.270 nan 0.000 0.433 182 M N -0.298 119.233 119.600 -0.114 0.000 2.080 182 M HA -0.115 4.357 4.480 -0.013 0.000 0.260 182 M C 2.336 178.731 176.300 0.158 0.000 1.068 182 M CA 1.979 57.207 55.300 -0.120 0.000 1.109 182 M CB -0.500 31.886 32.600 -0.356 0.000 1.342 182 M HN 0.459 nan 8.290 nan 0.000 0.405 183 G N -0.855 107.974 108.800 0.049 0.000 2.418 183 G HA2 -0.242 3.710 3.960 -0.013 0.000 0.217 183 G HA3 -0.242 3.710 3.960 -0.013 0.000 0.217 183 G C 1.600 176.246 174.900 -0.424 0.000 1.158 183 G CA 1.237 46.171 45.100 -0.275 0.000 0.771 183 G HN 0.480 nan 8.290 nan 0.000 0.545 184 S N 0.197 115.683 115.700 -0.356 0.000 2.368 184 S HA -0.097 4.365 4.470 -0.013 0.000 0.225 184 S C 2.211 176.747 174.600 -0.107 0.000 1.030 184 S CA 1.846 59.873 58.200 -0.289 0.000 0.999 184 S CB -0.309 62.814 63.200 -0.128 0.000 0.844 184 S HN 0.565 nan 8.310 nan 0.000 0.459 185 E N 0.031 120.272 120.200 0.068 0.000 2.051 185 E HA -0.094 4.248 4.350 -0.013 0.000 0.192 185 E C 2.168 178.843 176.600 0.125 0.000 0.991 185 E CA 1.467 57.982 56.400 0.192 0.000 0.799 185 E CB -0.216 29.657 29.700 0.289 0.000 0.748 185 E HN 0.389 nan 8.360 nan 0.000 0.449 186 V N 0.741 120.695 119.914 0.067 0.000 2.343 186 V HA -0.280 3.833 4.120 -0.013 0.000 0.247 186 V C 2.050 178.126 176.094 -0.031 0.000 1.051 186 V CA 1.915 64.181 62.300 -0.057 0.000 1.036 186 V CB -0.593 31.035 31.823 -0.324 0.000 0.654 186 V HN 0.332 nan 8.190 nan 0.000 0.451 187 Y N 1.033 121.221 120.300 -0.187 0.000 2.114 187 Y HA -0.336 4.207 4.550 -0.011 0.000 0.282 187 Y C 2.540 178.447 175.900 0.012 0.000 1.165 187 Y CA 2.324 60.343 58.100 -0.134 0.000 1.148 187 Y CB -0.514 37.720 38.460 -0.377 0.000 0.972 187 Y HN 0.439 nan 8.280 nan 0.000 0.504 188 H N -1.616 117.544 119.070 0.149 0.000 2.353 188 H HA -0.133 4.416 4.556 -0.013 0.000 0.300 188 H C 2.466 177.761 175.328 -0.055 0.000 1.090 188 H CA 1.351 57.432 56.048 0.056 0.000 1.327 188 H CB -0.155 29.666 29.762 0.098 0.000 1.383 188 H HN 0.242 nan 8.280 nan 0.000 0.508 189 S N 0.607 116.340 115.700 0.056 0.000 2.356 189 S HA -0.149 4.313 4.470 -0.013 0.000 0.223 189 S C 2.102 176.633 174.600 -0.115 0.000 1.032 189 S CA 1.059 59.240 58.200 -0.032 0.000 1.005 189 S CB -0.314 62.863 63.200 -0.038 0.000 0.867 189 S HN 0.198 nan 8.310 nan 0.000 0.449 190 L N 2.271 123.414 121.223 -0.134 0.000 2.042 190 L HA -0.088 4.245 4.340 -0.013 0.000 0.210 190 L C 2.293 178.876 176.870 -0.479 0.000 1.076 190 L CA 1.829 56.545 54.840 -0.206 0.000 0.749 190 L CB -0.666 41.349 42.059 -0.072 0.000 0.893 190 L HN 0.179 nan 8.230 nan 0.000 0.432 191 R N -0.783 119.307 120.500 -0.684 0.000 2.096 191 R HA -0.166 4.167 4.340 -0.013 0.000 0.240 191 R C 2.188 178.195 176.300 -0.489 0.000 1.139 191 R CA 1.681 57.183 56.100 -0.998 0.000 0.952 191 R CB -0.890 29.061 30.300 -0.581 0.000 0.854 191 R HN 0.551 nan 8.270 nan 0.000 0.436 192 G N 0.725 109.361 108.800 -0.272 0.000 2.418 192 G HA2 -0.229 3.724 3.960 -0.013 0.000 0.217 192 G HA3 -0.229 3.724 3.960 -0.013 0.000 0.217 192 G C 1.468 176.263 174.900 -0.175 0.000 1.158 192 G CA 0.946 45.940 45.100 -0.177 0.000 0.771 192 G HN 0.301 nan 8.290 nan 0.000 0.545 193 I N 0.508 120.967 120.570 -0.185 0.000 2.179 193 I HA -0.142 4.020 4.170 -0.013 0.000 0.242 193 I C 2.647 178.676 176.117 -0.147 0.000 1.088 193 I CA 0.866 62.074 61.300 -0.153 0.000 1.357 193 I CB -0.168 37.752 38.000 -0.133 0.000 1.051 193 I HN 0.141 nan 8.210 nan 0.000 0.409 194 I N 0.542 121.000 120.570 -0.186 0.000 2.226 194 I HA -0.308 3.854 4.170 -0.013 0.000 0.245 194 I C 2.613 178.698 176.117 -0.053 0.000 1.100 194 I CA 1.373 62.632 61.300 -0.069 0.000 1.374 194 I CB -0.369 37.489 38.000 -0.237 0.000 1.057 194 I HN 0.203 nan 8.210 nan 0.000 0.413 195 K N 1.441 121.748 120.400 -0.154 0.000 2.097 195 K HA -0.241 4.071 4.320 -0.013 0.000 0.206 195 K C 2.238 178.786 176.600 -0.087 0.000 1.049 195 K CA 1.495 57.718 56.287 -0.106 0.000 0.933 195 K CB -0.009 32.417 32.500 -0.124 0.000 0.717 195 K HN 0.119 nan 8.250 nan 0.000 0.442 196 K N 0.875 121.209 120.400 -0.111 0.000 2.057 196 K HA -0.184 4.128 4.320 -0.013 0.000 0.206 196 K C 2.129 178.637 176.600 -0.154 0.000 1.050 196 K CA 1.554 57.772 56.287 -0.115 0.000 0.935 196 K CB 0.018 32.450 32.500 -0.113 0.000 0.715 196 K HN 0.033 nan 8.250 nan 0.000 0.439 197 K N -0.858 119.410 120.400 -0.220 0.000 2.098 197 K HA -0.093 4.219 4.320 -0.013 0.000 0.203 197 K C 1.110 177.395 176.600 -0.524 0.000 1.051 197 K CA 1.143 57.174 56.287 -0.426 0.000 0.957 197 K CB 0.107 32.239 32.500 -0.614 0.000 0.738 197 K HN 0.144 nan 8.250 nan 0.000 0.447 198 Y N -0.299 119.945 120.300 -0.093 0.000 2.445 198 Y HA 0.333 4.877 4.550 -0.010 0.000 0.247 198 Y C 0.636 176.493 175.900 -0.072 0.000 1.129 198 Y CA 0.135 58.186 58.100 -0.080 0.000 1.251 198 Y CB 1.382 39.789 38.460 -0.087 0.000 1.176 198 Y HN 0.276 nan 8.280 nan 0.000 0.522 199 G N 0.623 109.442 108.800 0.032 0.000 2.663 199 G HA2 -0.279 3.673 3.960 -0.013 0.000 0.686 199 G HA3 -0.279 3.673 3.960 -0.013 0.000 0.686 199 G C 0.279 175.179 174.900 0.000 0.000 1.288 199 G CA -0.054 45.048 45.100 0.003 0.000 0.836 199 G HN 0.197 nan 8.290 nan 0.000 0.584 200 Q N -0.634 119.158 119.800 -0.013 0.000 2.118 200 Q HA -0.207 4.125 4.340 -0.013 0.000 0.211 200 Q C 1.874 177.871 176.000 -0.004 0.000 0.998 200 Q CA 2.741 58.535 55.803 -0.015 0.000 0.872 200 Q CB -0.181 28.551 28.738 -0.011 0.000 0.925 200 Q HN 0.629 nan 8.270 nan 0.000 0.414 201 D N -0.758 119.644 120.400 0.004 0.000 2.378 201 D HA -0.080 4.552 4.640 -0.013 0.000 0.222 201 D C 0.909 177.213 176.300 0.007 0.000 0.980 201 D CA 0.969 54.974 54.000 0.008 0.000 0.907 201 D CB 0.063 40.867 40.800 0.007 0.000 0.899 201 D HN 0.437 nan 8.370 nan 0.000 0.527 202 A N 0.312 123.134 122.820 0.002 0.000 2.275 202 A HA 0.078 4.391 4.320 -0.013 0.000 0.212 202 A C 1.821 179.394 177.584 -0.020 0.000 1.201 202 A CA 0.092 52.118 52.037 -0.018 0.000 0.843 202 A CB 0.152 19.157 19.000 0.009 0.000 0.873 202 A HN 0.188 nan 8.150 nan 0.000 0.492 203 V N -2.650 117.262 119.914 -0.003 0.000 3.376 203 V HA 0.224 4.337 4.120 -0.013 0.000 0.313 203 V C -0.172 176.054 176.094 0.219 0.000 1.393 203 V CA -0.929 61.386 62.300 0.024 0.000 1.125 203 V CB -1.101 30.637 31.823 -0.141 0.000 1.037 203 V HN 0.309 nan 8.190 nan 0.000 0.440 204 N N 2.014 120.804 118.700 0.149 0.000 2.399 204 N HA 0.389 5.121 4.740 -0.013 0.000 0.250 204 N C -0.056 175.559 175.510 0.175 0.000 1.272 204 N CA 0.493 53.632 53.050 0.148 0.000 0.928 204 N CB 2.095 40.633 38.487 0.086 0.000 1.158 204 N HN 0.491 nan 8.380 nan 0.000 0.463 205 V N -2.823 117.165 119.914 0.124 0.000 2.769 205 V HA 0.851 4.963 4.120 -0.013 0.000 0.312 205 V C 0.747 176.877 176.094 0.061 0.000 1.058 205 V CA -0.827 61.522 62.300 0.082 0.000 0.952 205 V CB 1.125 32.971 31.823 0.039 0.000 1.019 205 V HN 0.635 nan 8.190 nan 0.000 0.445 206 G N 1.104 109.934 108.800 0.049 0.000 2.543 206 G HA2 0.323 4.275 3.960 -0.013 0.000 0.290 206 G HA3 0.323 4.275 3.960 -0.013 0.000 0.290 206 G C 0.167 175.096 174.900 0.048 0.000 1.310 206 G CA -0.012 45.121 45.100 0.056 0.000 1.025 206 G HN 0.785 nan 8.290 nan 0.000 0.502 207 D N -0.385 120.047 120.400 0.053 0.000 2.182 207 D HA -0.077 4.555 4.640 -0.013 0.000 0.201 207 D C 1.802 178.123 176.300 0.035 0.000 0.986 207 D CA 1.125 55.149 54.000 0.039 0.000 0.847 207 D CB 0.230 41.050 40.800 0.033 0.000 0.942 207 D HN 0.611 nan 8.370 nan 0.000 0.467 208 E N -0.829 119.402 120.200 0.051 0.000 2.465 208 E HA 0.283 4.625 4.350 -0.013 0.000 0.195 208 E C 0.999 177.633 176.600 0.057 0.000 1.028 208 E CA 0.143 56.593 56.400 0.084 0.000 0.899 208 E CB 0.724 30.509 29.700 0.142 0.000 1.032 208 E HN 0.235 nan 8.360 nan 0.000 0.468 209 G N 1.293 110.101 108.800 0.014 0.000 2.176 209 G HA2 -0.268 3.685 3.960 -0.013 0.000 0.253 209 G HA3 -0.268 3.685 3.960 -0.013 0.000 0.253 209 G C 0.600 175.441 174.900 -0.098 0.000 0.979 209 G CA -0.144 44.926 45.100 -0.049 0.000 0.641 209 G HN 0.479 nan 8.290 nan 0.000 0.530 210 G N -0.438 108.336 108.800 -0.043 0.000 2.606 210 G HA2 0.549 4.501 3.960 -0.013 0.000 0.252 210 G HA3 0.549 4.501 3.960 -0.013 0.000 0.252 210 G C 0.088 174.886 174.900 -0.170 0.000 1.206 210 G CA -0.584 44.465 45.100 -0.085 0.000 0.861 210 G HN 0.281 nan 8.290 nan 0.000 0.561 211 F N -0.086 119.924 119.950 0.100 0.000 2.506 211 F HA 0.402 4.923 4.527 -0.010 0.000 0.351 211 F C 0.998 176.787 175.800 -0.018 0.000 1.136 211 F CA -0.074 57.927 58.000 0.002 0.000 1.298 211 F CB 1.208 40.154 39.000 -0.091 0.000 1.145 211 F HN 0.445 nan 8.300 nan 0.000 0.593 212 A N 4.180 127.094 122.820 0.157 0.000 3.150 212 A HA 0.447 4.759 4.320 -0.013 0.000 0.328 212 A C -2.538 175.027 177.584 -0.032 0.000 1.104 212 A CA -1.410 50.655 52.037 0.047 0.000 0.937 212 A CB -0.785 18.243 19.000 0.047 0.000 1.073 212 A HN 0.388 nan 8.150 nan 0.000 0.497 213 P HA 0.263 nan 4.420 nan 0.000 0.276 213 P C -2.838 174.258 177.300 -0.340 0.000 1.252 213 P CA -1.651 61.264 63.100 -0.309 0.000 0.802 213 P CB 0.548 31.901 31.700 -0.579 0.000 1.035 214 P HA 0.294 nan 4.420 nan 0.000 0.231 214 P C -0.389 176.746 177.300 -0.275 0.000 1.811 214 P CA 0.252 63.216 63.100 -0.227 0.000 1.051 214 P CB -0.428 31.205 31.700 -0.111 0.000 1.951 215 I N 1.870 122.257 120.570 -0.305 0.000 2.404 215 I HA 0.271 4.433 4.170 -0.013 0.000 0.293 215 I C 1.527 177.558 176.117 -0.144 0.000 0.992 215 I CA -0.596 60.558 61.300 -0.243 0.000 1.149 215 I CB 2.682 40.485 38.000 -0.328 0.000 1.315 215 I HN 0.031 nan 8.210 nan 0.000 0.446 216 K N 3.369 123.714 120.400 -0.092 0.000 2.262 216 K HA 0.025 4.337 4.320 -0.013 0.000 0.200 216 K C 0.319 176.887 176.600 -0.054 0.000 1.058 216 K CA 0.228 56.471 56.287 -0.073 0.000 0.974 216 K CB 0.292 32.754 32.500 -0.063 0.000 0.910 216 K HN 0.701 nan 8.250 nan 0.000 0.484 217 D N 0.956 121.332 120.400 -0.039 0.000 2.308 217 D HA 0.004 4.637 4.640 -0.013 0.000 0.251 217 D C 1.296 177.610 176.300 0.023 0.000 1.127 217 D CA -0.306 53.688 54.000 -0.010 0.000 0.876 217 D CB 0.841 41.647 40.800 0.009 0.000 1.176 217 D HN 0.315 nan 8.370 nan 0.000 0.446 218 I N 0.674 121.302 120.570 0.097 0.000 2.756 218 I HA -0.066 4.096 4.170 -0.013 0.000 0.262 218 I C 0.657 177.051 176.117 0.462 0.000 1.225 218 I CA 0.693 62.195 61.300 0.336 0.000 1.472 218 I CB -0.401 37.784 38.000 0.309 0.000 1.094 218 I HN 0.252 nan 8.210 nan 0.000 0.454 219 N N 1.181 120.075 118.700 0.323 0.000 2.416 219 N HA -0.100 4.633 4.740 -0.013 0.000 0.177 219 N C 1.789 177.346 175.510 0.077 0.000 1.036 219 N CA 0.576 53.819 53.050 0.322 0.000 0.901 219 N CB -0.030 38.659 38.487 0.337 0.000 0.976 219 N HN 0.500 nan 8.380 nan 0.000 0.444 220 E N 1.044 121.244 120.200 -0.000 0.000 2.106 220 E HA -0.082 4.260 4.350 -0.013 0.000 0.192 220 E C -0.847 175.661 176.600 -0.155 0.000 0.984 220 E CA 0.901 57.273 56.400 -0.046 0.000 0.806 220 E CB -0.265 29.422 29.700 -0.022 0.000 0.750 220 E HN 0.266 nan 8.360 nan 0.000 0.458 221 P HA -0.145 nan 4.420 nan 0.000 0.220 221 P C 1.090 178.188 177.300 -0.336 0.000 1.148 221 P CA 1.018 63.837 63.100 -0.467 0.000 0.803 221 P CB -0.011 31.022 31.700 -1.111 0.000 0.782 222 L N -0.660 120.337 121.223 -0.377 0.000 2.017 222 L HA -0.102 4.230 4.340 -0.013 0.000 0.208 222 L C -0.312 176.298 176.870 -0.434 0.000 1.073 222 L CA 2.019 56.504 54.840 -0.592 0.000 0.745 222 L CB -2.379 38.965 42.059 -1.191 0.000 0.894 222 L HN 0.033 nan 8.230 nan 0.000 0.432 223 P HA -0.170 nan 4.420 nan 0.000 0.216 223 P C 1.796 179.076 177.300 -0.033 0.000 1.150 223 P CA 1.477 64.591 63.100 0.024 0.000 0.837 223 P CB -0.001 31.742 31.700 0.072 0.000 0.786 224 I N -1.459 119.067 120.570 -0.074 0.000 2.226 224 I HA -0.229 3.933 4.170 -0.013 0.000 0.245 224 I C 2.314 178.381 176.117 -0.084 0.000 1.100 224 I CA 1.327 62.586 61.300 -0.068 0.000 1.374 224 I CB -0.773 37.197 38.000 -0.050 0.000 1.057 224 I HN -0.092 nan 8.210 nan 0.000 0.413 225 L N -0.184 120.972 121.223 -0.113 0.000 2.012 225 L HA -0.243 4.089 4.340 -0.013 0.000 0.210 225 L C 2.764 179.574 176.870 -0.100 0.000 1.073 225 L CA 1.244 56.019 54.840 -0.110 0.000 0.748 225 L CB -0.540 41.447 42.059 -0.121 0.000 0.891 225 L HN 0.303 nan 8.230 nan 0.000 0.431 226 M N -0.656 118.908 119.600 -0.059 0.000 2.175 226 M HA -0.199 4.273 4.480 -0.013 0.000 0.264 226 M C 2.117 178.403 176.300 -0.023 0.000 1.063 226 M CA 1.474 56.773 55.300 -0.002 0.000 1.119 226 M CB -1.117 31.544 32.600 0.103 0.000 1.377 226 M HN 0.299 nan 8.290 nan 0.000 0.415 227 E N 0.230 120.411 120.200 -0.032 0.000 2.051 227 E HA -0.155 4.187 4.350 -0.013 0.000 0.192 227 E C 1.999 178.558 176.600 -0.068 0.000 0.991 227 E CA 1.418 57.792 56.400 -0.043 0.000 0.799 227 E CB 0.119 29.791 29.700 -0.047 0.000 0.748 227 E HN 0.447 nan 8.360 nan 0.000 0.449 228 A N 0.908 123.674 122.820 -0.091 0.000 1.898 228 A HA -0.150 4.163 4.320 -0.013 0.000 0.216 228 A C 2.133 179.635 177.584 -0.136 0.000 1.181 228 A CA 1.109 53.079 52.037 -0.110 0.000 0.620 228 A CB -0.568 18.361 19.000 -0.117 0.000 0.819 228 A HN 0.287 nan 8.150 nan 0.000 0.442 229 I N -0.524 119.938 120.570 -0.180 0.000 2.163 229 I HA -0.288 3.874 4.170 -0.013 0.000 0.243 229 I C 2.583 178.661 176.117 -0.065 0.000 1.085 229 I CA 1.954 63.128 61.300 -0.210 0.000 1.347 229 I CB -0.285 37.584 38.000 -0.218 0.000 1.044 229 I HN 0.479 nan 8.210 nan 0.000 0.408 230 E N 1.324 121.496 120.200 -0.045 0.000 2.031 230 E HA -0.291 4.051 4.350 -0.013 0.000 0.193 230 E C 2.069 178.634 176.600 -0.058 0.000 0.994 230 E CA 1.756 58.138 56.400 -0.029 0.000 0.800 230 E CB -0.205 29.484 29.700 -0.019 0.000 0.752 230 E HN 0.401 nan 8.360 nan 0.000 0.447 231 E N -0.772 119.387 120.200 -0.067 0.000 2.153 231 E HA -0.158 4.184 4.350 -0.013 0.000 0.194 231 E C 1.706 178.251 176.600 -0.092 0.000 0.988 231 E CA 0.905 57.262 56.400 -0.071 0.000 0.811 231 E CB -0.209 29.451 29.700 -0.067 0.000 0.746 231 E HN 0.376 nan 8.360 nan 0.000 0.466 232 A N -0.177 122.578 122.820 -0.109 0.000 2.168 232 A HA 0.129 4.442 4.320 -0.013 0.000 0.215 232 A C 1.675 179.028 177.584 -0.384 0.000 1.152 232 A CA 1.123 53.075 52.037 -0.143 0.000 0.716 232 A CB -0.268 18.719 19.000 -0.022 0.000 0.794 232 A HN 0.442 nan 8.150 nan 0.000 0.465 233 G N -1.905 106.699 108.800 -0.326 0.000 2.134 233 G HA2 -0.188 3.764 3.960 -0.013 0.000 0.209 233 G HA3 -0.188 3.764 3.960 -0.013 0.000 0.209 233 G C 0.235 174.925 174.900 -0.351 0.000 0.993 233 G CA 0.315 45.210 45.100 -0.341 0.000 0.669 233 G HN 0.626 nan 8.290 nan 0.000 0.519 234 H N -0.244 118.885 119.070 0.098 0.000 2.486 234 H HA 0.223 4.772 4.556 -0.012 0.000 0.284 234 H C 1.403 176.850 175.328 0.199 0.000 1.103 234 H CA -0.058 56.107 56.048 0.196 0.000 1.089 234 H CB 0.298 30.302 29.762 0.403 0.000 1.603 234 H HN 0.585 nan 8.280 nan 0.000 0.557 235 R N 0.750 121.349 120.500 0.166 0.000 2.481 235 R HA -0.012 4.321 4.340 -0.013 0.000 0.291 235 R C 1.051 177.447 176.300 0.160 0.000 0.934 235 R CA 1.459 57.640 56.100 0.134 0.000 1.116 235 R CB -0.069 30.273 30.300 0.069 0.000 0.895 235 R HN 0.620 nan 8.270 nan 0.000 0.410 236 G N 3.618 112.515 108.800 0.160 0.000 2.205 236 G HA2 -0.275 3.678 3.960 -0.013 0.000 0.261 236 G HA3 -0.275 3.678 3.960 -0.013 0.000 0.261 236 G C 0.727 175.716 174.900 0.148 0.000 0.980 236 G CA 0.402 45.581 45.100 0.131 0.000 0.632 236 G HN 0.604 nan 8.290 nan 0.000 0.533 237 K N -0.639 119.893 120.400 0.220 0.000 2.356 237 K HA 0.367 4.680 4.320 -0.013 0.000 0.195 237 K C 0.427 177.032 176.600 0.009 0.000 1.037 237 K CA 0.252 56.609 56.287 0.118 0.000 1.014 237 K CB 0.198 32.765 32.500 0.113 0.000 0.815 237 K HN 0.423 nan 8.250 nan 0.000 0.507 238 F N -0.014 119.976 119.950 0.067 0.000 2.556 238 F HA 0.507 5.027 4.527 -0.012 0.000 0.327 238 F C 0.309 176.111 175.800 0.003 0.000 1.059 238 F CA -1.066 56.964 58.000 0.050 0.000 0.953 238 F CB 1.615 40.653 39.000 0.064 0.000 1.227 238 F HN -0.204 nan 8.300 nan 0.000 0.478 239 A N 2.143 125.058 122.820 0.158 0.000 2.387 239 A HA 0.888 5.200 4.320 -0.013 0.000 0.298 239 A C -1.191 176.396 177.584 0.006 0.000 1.165 239 A CA -0.713 51.317 52.037 -0.012 0.000 0.814 239 A CB 1.158 19.997 19.000 -0.269 0.000 1.357 239 A HN 0.654 nan 8.150 nan 0.000 0.443 240 I N -0.110 120.408 120.570 -0.087 0.000 2.530 240 I HA 0.408 4.570 4.170 -0.013 0.000 0.297 240 I C -0.899 175.113 176.117 -0.175 0.000 1.011 240 I CA -0.439 60.807 61.300 -0.090 0.000 1.107 240 I CB 1.835 39.776 38.000 -0.099 0.000 1.285 240 I HN 0.550 nan 8.210 nan 0.000 0.436 241 C N 6.375 125.587 119.300 -0.146 0.000 2.507 241 C HA 0.676 5.128 4.460 -0.013 0.000 0.319 241 C C -0.124 174.763 174.990 -0.172 0.000 1.208 241 C CA -0.801 58.121 59.018 -0.159 0.000 1.619 241 C CB 1.348 29.019 27.740 -0.116 0.000 2.230 241 C HN 0.583 nan 8.230 nan 0.000 0.492 242 M N 2.559 122.038 119.600 -0.203 0.000 2.456 242 M HA 0.378 4.850 4.480 -0.013 0.000 0.324 242 M C -0.919 175.237 176.300 -0.239 0.000 1.124 242 M CA -0.156 54.970 55.300 -0.290 0.000 0.959 242 M CB 1.603 34.038 32.600 -0.274 0.000 1.692 242 M HN 0.703 nan 8.290 nan 0.000 0.444 243 D N 1.323 121.571 120.400 -0.254 0.000 2.454 243 D HA 0.323 4.955 4.640 -0.013 0.000 0.247 243 D C 0.325 176.448 176.300 -0.296 0.000 1.129 243 D CA -0.384 53.488 54.000 -0.213 0.000 0.877 243 D CB 1.047 41.785 40.800 -0.102 0.000 1.082 243 D HN 0.585 nan 8.370 nan 0.000 0.537 244 C N 3.033 122.062 119.300 -0.451 0.000 2.446 244 C HA 0.264 4.716 4.460 -0.013 0.000 0.279 244 C C 1.656 176.288 174.990 -0.597 0.000 1.366 244 C CA 0.515 59.028 59.018 -0.841 0.000 1.763 244 C CB -1.328 25.655 27.740 -1.260 0.000 1.929 244 C HN 0.899 nan 8.230 nan 0.000 0.509 245 A N 0.329 122.954 122.820 -0.325 0.000 2.511 245 A HA -0.117 4.196 4.320 -0.013 0.000 0.297 245 A C 1.409 178.912 177.584 -0.135 0.000 1.476 245 A CA 0.973 52.919 52.037 -0.152 0.000 0.757 245 A CB -1.477 17.499 19.000 -0.041 0.000 1.072 245 A HN 1.049 nan 8.150 nan 0.000 0.413 246 A N -0.284 122.406 122.820 -0.216 0.000 2.070 246 A HA 0.098 4.410 4.320 -0.013 0.000 0.220 246 A C 2.339 180.067 177.584 0.239 0.000 1.159 246 A CA 2.029 54.033 52.037 -0.055 0.000 0.656 246 A CB -0.594 18.295 19.000 -0.186 0.000 0.800 246 A HN 1.309 nan 8.150 nan 0.000 0.453 247 S N 0.231 116.012 115.700 0.136 0.000 2.400 247 S HA -0.142 4.321 4.470 -0.013 0.000 0.232 247 S C 1.641 176.304 174.600 0.105 0.000 1.025 247 S CA 1.308 59.595 58.200 0.145 0.000 0.993 247 S CB -0.255 62.995 63.200 0.084 0.000 0.808 247 S HN 0.623 nan 8.310 nan 0.000 0.478 248 E N 0.867 121.073 120.200 0.009 0.000 2.409 248 E HA -0.075 4.268 4.350 -0.013 0.000 0.198 248 E C 2.002 178.320 176.600 -0.470 0.000 1.024 248 E CA 1.295 57.595 56.400 -0.167 0.000 0.861 248 E CB -0.418 29.196 29.700 -0.144 0.000 0.788 248 E HN 0.786 nan 8.360 nan 0.000 0.521 249 T N -3.260 111.187 114.554 -0.179 0.000 3.010 249 T HA 0.026 4.368 4.350 -0.013 0.000 0.257 249 T C 0.421 175.216 174.700 0.158 0.000 1.020 249 T CA -0.500 61.514 62.100 -0.143 0.000 0.938 249 T CB -0.249 68.769 68.868 0.250 0.000 1.049 249 T HN -0.025 nan 8.240 nan 0.000 0.522 250 Y N 2.524 122.839 120.300 0.025 0.000 2.304 250 Y HA 0.502 5.044 4.550 -0.013 0.000 0.328 250 Y C -0.467 175.420 175.900 -0.022 0.000 1.123 250 Y CA -1.663 56.371 58.100 -0.109 0.000 1.218 250 Y CB 0.982 39.321 38.460 -0.202 0.000 1.207 250 Y HN 0.186 nan 8.280 nan 0.000 0.495 251 D N 4.322 124.371 120.400 -0.585 0.000 2.303 251 D HA 0.144 4.776 4.640 -0.013 0.000 0.236 251 D C 0.666 176.430 176.300 -0.894 0.000 1.068 251 D CA -0.264 53.451 54.000 -0.475 0.000 0.830 251 D CB 1.052 41.700 40.800 -0.254 0.000 1.109 251 D HN 0.762 nan 8.370 nan 0.000 0.496 252 E N 3.129 123.035 120.200 -0.491 0.000 2.106 252 E HA -0.198 4.144 4.350 -0.013 0.000 0.192 252 E C 1.719 178.175 176.600 -0.241 0.000 0.984 252 E CA 0.758 56.989 56.400 -0.282 0.000 0.806 252 E CB 0.256 29.946 29.700 -0.017 0.000 0.750 252 E HN 0.512 nan 8.360 nan 0.000 0.458 253 K N 1.096 121.354 120.400 -0.236 0.000 2.031 253 K HA -0.179 4.133 4.320 -0.013 0.000 0.205 253 K C 1.938 178.384 176.600 -0.258 0.000 1.049 253 K CA 1.417 57.589 56.287 -0.193 0.000 0.939 253 K CB -0.159 32.250 32.500 -0.153 0.000 0.717 253 K HN -0.138 nan 8.250 nan 0.000 0.438 254 K N 0.945 121.105 120.400 -0.401 0.000 2.366 254 K HA -0.010 4.303 4.320 -0.013 0.000 0.198 254 K C 0.074 176.439 176.600 -0.390 0.000 1.044 254 K CA 0.717 56.719 56.287 -0.475 0.000 0.973 254 K CB 0.030 32.029 32.500 -0.836 0.000 0.767 254 K HN 0.327 nan 8.250 nan 0.000 0.475 255 Q N 0.285 119.822 119.800 -0.439 0.000 2.453 255 Q HA -0.249 4.084 4.340 -0.013 0.000 0.294 255 Q C -1.020 174.865 176.000 -0.193 0.000 1.295 255 Q CA 0.811 56.437 55.803 -0.294 0.000 0.853 255 Q CB -1.243 27.474 28.738 -0.035 0.000 1.193 255 Q HN 0.463 nan 8.270 nan 0.000 0.461 256 Q N -0.916 118.646 119.800 -0.396 0.000 2.501 256 Q HA 0.552 4.884 4.340 -0.013 0.000 0.288 256 Q C -1.322 174.695 176.000 0.028 0.000 1.051 256 Q CA -0.802 54.980 55.803 -0.033 0.000 0.788 256 Q CB 1.607 30.386 28.738 0.068 0.000 1.469 256 Q HN 0.209 nan 8.270 nan 0.000 0.416 257 Y N 0.652 121.217 120.300 0.441 0.000 2.331 257 Y HA 0.263 4.806 4.550 -0.013 0.000 0.338 257 Y C 0.151 176.247 175.900 0.328 0.000 0.992 257 Y CA -0.875 57.481 58.100 0.425 0.000 1.121 257 Y CB 1.100 39.789 38.460 0.382 0.000 1.184 257 Y HN 0.451 nan 8.280 nan 0.000 0.469 258 N N 4.156 123.002 118.700 0.243 0.000 2.439 258 N HA 0.133 4.865 4.740 -0.013 0.000 0.243 258 N C 0.111 175.622 175.510 0.002 0.000 1.088 258 N CA 0.110 52.999 53.050 -0.268 0.000 0.940 258 N CB 0.482 38.544 38.487 -0.707 0.000 1.180 258 N HN 0.804 nan 8.380 nan 0.000 0.505 259 L N 1.736 122.937 121.223 -0.037 0.000 2.610 259 L HA 0.033 4.366 4.340 -0.013 0.000 0.232 259 L C 0.844 177.701 176.870 -0.022 0.000 1.149 259 L CA 0.667 55.490 54.840 -0.028 0.000 0.872 259 L CB -0.388 41.592 42.059 -0.132 0.000 0.992 259 L HN 0.570 nan 8.230 nan 0.000 0.447 260 T N -4.440 110.073 114.554 -0.069 0.000 3.448 260 T HA 0.121 4.463 4.350 -0.013 0.000 0.271 260 T C 0.807 175.434 174.700 -0.122 0.000 1.002 260 T CA -0.583 61.450 62.100 -0.111 0.000 0.995 260 T CB -0.618 68.166 68.868 -0.139 0.000 1.153 260 T HN 0.234 nan 8.240 nan 0.000 0.510 261 F N 1.068 120.935 119.950 -0.138 0.000 2.451 261 F HA 0.376 4.896 4.527 -0.012 0.000 0.299 261 F C 1.411 177.165 175.800 -0.077 0.000 1.101 261 F CA 0.168 58.096 58.000 -0.119 0.000 1.436 261 F CB -0.287 38.678 39.000 -0.059 0.000 1.074 261 F HN 0.099 nan 8.300 nan 0.000 0.553 262 K N 0.636 120.584 120.400 -0.754 0.000 2.410 262 K HA 0.255 4.567 4.320 -0.013 0.000 0.200 262 K C -0.153 176.270 176.600 -0.295 0.000 1.023 262 K CA -0.120 55.823 56.287 -0.574 0.000 1.149 262 K CB 0.320 32.400 32.500 -0.701 0.000 0.859 262 K HN 0.154 nan 8.250 nan 0.000 0.514 263 S N 0.458 116.026 115.700 -0.220 0.000 2.648 263 S HA 0.278 4.741 4.470 -0.013 0.000 0.305 263 S C -1.924 172.613 174.600 -0.104 0.000 1.094 263 S CA -1.257 56.856 58.200 -0.145 0.000 0.983 263 S CB 1.729 64.849 63.200 -0.133 0.000 1.101 263 S HN -0.111 nan 8.310 nan 0.000 0.514 264 P HA -0.035 nan 4.420 nan 0.000 0.214 264 P C -0.063 177.207 177.300 -0.050 0.000 1.163 264 P CA 1.050 64.120 63.100 -0.051 0.000 0.883 264 P CB 0.151 31.827 31.700 -0.039 0.000 0.788 265 E N -0.129 120.034 120.200 -0.061 0.000 2.301 265 E HA 0.224 4.566 4.350 -0.013 0.000 0.275 265 E C -2.260 174.263 176.600 -0.128 0.000 1.030 265 E CA -2.231 54.129 56.400 -0.066 0.000 0.852 265 E CB 0.605 30.275 29.700 -0.049 0.000 1.060 265 E HN 0.116 nan 8.360 nan 0.000 0.401 266 P HA 0.207 nan 4.420 nan 0.000 0.282 266 P C -1.137 175.920 177.300 -0.406 0.000 1.259 266 P CA -0.612 62.239 63.100 -0.416 0.000 0.826 266 P CB 1.137 32.445 31.700 -0.653 0.000 1.064 267 T N 1.250 115.514 114.554 -0.484 0.000 2.991 267 T HA 0.256 4.599 4.350 -0.013 0.000 0.347 267 T C -0.972 173.579 174.700 -0.248 0.000 1.122 267 T CA -0.219 61.724 62.100 -0.262 0.000 1.062 267 T CB -0.266 68.517 68.868 -0.142 0.000 1.043 267 T HN 0.287 nan 8.240 nan 0.000 0.491 268 W N 2.760 124.086 121.300 0.043 0.000 2.345 268 W HA 0.551 5.204 4.660 -0.012 0.000 0.308 268 W C -0.206 176.350 176.519 0.062 0.000 1.273 268 W CA -0.728 56.649 57.345 0.053 0.000 1.243 268 W CB 0.734 30.211 29.460 0.027 0.000 1.260 268 W HN 0.261 nan 8.180 nan 0.000 0.509 269 V N 3.245 123.369 119.914 0.350 0.000 2.735 269 V HA 0.416 4.529 4.120 -0.013 0.000 0.310 269 V C 0.464 176.761 176.094 0.340 0.000 1.061 269 V CA -1.001 61.445 62.300 0.242 0.000 0.913 269 V CB 1.829 33.723 31.823 0.118 0.000 1.005 269 V HN 0.581 nan 8.190 nan 0.000 0.428 270 T N 1.410 116.112 114.554 0.245 0.000 2.816 270 T HA 0.512 4.854 4.350 -0.013 0.000 0.282 270 T C 1.339 176.228 174.700 0.316 0.000 0.993 270 T CA 0.213 62.486 62.100 0.288 0.000 0.994 270 T CB 1.478 70.446 68.868 0.166 0.000 1.025 270 T HN 0.878 nan 8.240 nan 0.000 0.529 271 A N 0.117 123.173 122.820 0.392 0.000 1.969 271 A HA -0.010 4.302 4.320 -0.013 0.000 0.218 271 A C 2.239 179.934 177.584 0.185 0.000 1.169 271 A CA 1.698 53.945 52.037 0.350 0.000 0.635 271 A CB -1.084 18.101 19.000 0.308 0.000 0.810 271 A HN 0.916 nan 8.150 nan 0.000 0.445 272 E N 0.124 120.387 120.200 0.106 0.000 2.150 272 E HA -0.146 4.197 4.350 -0.013 0.000 0.193 272 E C 2.093 178.693 176.600 0.000 0.000 0.985 272 E CA 1.424 57.851 56.400 0.045 0.000 0.814 272 E CB -0.309 29.411 29.700 0.033 0.000 0.752 272 E HN 0.718 nan 8.360 nan 0.000 0.466 273 Q N -0.697 119.101 119.800 -0.004 0.000 2.079 273 Q HA -0.111 4.222 4.340 -0.013 0.000 0.200 273 Q C 1.857 177.737 176.000 -0.200 0.000 0.974 273 Q CA 0.910 56.672 55.803 -0.068 0.000 0.840 273 Q CB -0.052 28.671 28.738 -0.026 0.000 0.898 273 Q HN 0.229 nan 8.270 nan 0.000 0.430 274 L N 0.718 121.800 121.223 -0.236 0.000 2.042 274 L HA -0.197 4.136 4.340 -0.013 0.000 0.210 274 L C 2.325 178.730 176.870 -0.776 0.000 1.076 274 L CA 1.751 56.229 54.840 -0.603 0.000 0.749 274 L CB -0.748 41.000 42.059 -0.518 0.000 0.893 274 L HN 0.151 nan 8.230 nan 0.000 0.432 275 R N -0.519 119.847 120.500 -0.223 0.000 2.081 275 R HA -0.198 4.135 4.340 -0.013 0.000 0.235 275 R C 2.217 178.434 176.300 -0.137 0.000 1.131 275 R CA 1.520 57.596 56.100 -0.040 0.000 0.960 275 R CB -0.068 30.306 30.300 0.123 0.000 0.856 275 R HN 0.401 nan 8.270 nan 0.000 0.436 276 E N -0.786 119.317 120.200 -0.161 0.000 2.058 276 E HA -0.182 4.160 4.350 -0.013 0.000 0.194 276 E C 1.650 178.117 176.600 -0.222 0.000 0.997 276 E CA 2.154 58.470 56.400 -0.141 0.000 0.801 276 E CB 0.035 29.664 29.700 -0.119 0.000 0.746 276 E HN 0.318 nan 8.360 nan 0.000 0.450 277 T N -0.119 114.182 114.554 -0.423 0.000 2.684 277 T HA -0.182 4.161 4.350 -0.013 0.000 0.267 277 T C 1.412 175.666 174.700 -0.743 0.000 1.036 277 T CA 1.522 63.239 62.100 -0.638 0.000 1.148 277 T CB -0.395 67.942 68.868 -0.885 0.000 0.863 277 T HN 0.244 nan 8.240 nan 0.000 0.436 278 Y N 0.607 120.593 120.300 -0.525 0.000 2.242 278 Y HA -0.038 4.505 4.550 -0.013 0.000 0.291 278 Y C 2.917 178.798 175.900 -0.031 0.000 1.137 278 Y CA -0.725 57.181 58.100 -0.322 0.000 1.181 278 Y CB -1.456 36.849 38.460 -0.259 0.000 0.989 278 Y HN 0.275 nan 8.280 nan 0.000 0.527 279 C N 0.190 119.548 119.300 0.096 0.000 2.429 279 C HA -0.180 4.273 4.460 -0.013 0.000 0.277 279 C C 2.814 177.899 174.990 0.159 0.000 1.262 279 C CA 1.325 60.413 59.018 0.117 0.000 1.733 279 C CB -0.887 26.889 27.740 0.059 0.000 2.010 279 C HN 0.567 nan 8.230 nan 0.000 0.483 280 K N -0.548 119.920 120.400 0.112 0.000 2.026 280 K HA -0.190 4.122 4.320 -0.013 0.000 0.208 280 K C 1.957 178.805 176.600 0.413 0.000 1.048 280 K CA 1.797 58.196 56.287 0.188 0.000 0.929 280 K CB -0.288 32.280 32.500 0.114 0.000 0.713 280 K HN 0.490 nan 8.250 nan 0.000 0.439 281 W N 0.730 122.167 121.300 0.229 0.000 2.317 281 W HA -0.140 4.513 4.660 -0.012 0.000 0.318 281 W C 2.511 179.189 176.519 0.265 0.000 1.227 281 W CA 1.507 59.040 57.345 0.314 0.000 1.269 281 W CB -1.203 28.421 29.460 0.274 0.000 1.155 281 W HN 0.313 nan 8.180 nan 0.000 0.484 282 A N -1.206 121.886 122.820 0.453 0.000 1.972 282 A HA -0.232 4.081 4.320 -0.013 0.000 0.219 282 A C 2.030 179.735 177.584 0.201 0.000 1.169 282 A CA 1.974 54.174 52.037 0.272 0.000 0.635 282 A CB -1.136 17.991 19.000 0.211 0.000 0.810 282 A HN 0.525 nan 8.150 nan 0.000 0.446 283 H N -0.450 118.699 119.070 0.132 0.000 2.372 283 H HA -0.056 4.493 4.556 -0.013 0.000 0.301 283 H C 0.837 176.163 175.328 -0.005 0.000 1.065 283 H CA 1.560 57.644 56.048 0.061 0.000 1.364 283 H CB -0.041 29.752 29.762 0.051 0.000 1.406 283 H HN 0.346 nan 8.280 nan 0.000 0.521 284 D N -0.291 120.100 120.400 -0.016 0.000 2.249 284 D HA 0.013 4.645 4.640 -0.013 0.000 0.205 284 D C -0.152 175.711 176.300 -0.729 0.000 0.962 284 D CA 0.689 54.465 54.000 -0.373 0.000 0.860 284 D CB 0.143 40.700 40.800 -0.404 0.000 0.955 284 D HN 0.304 nan 8.370 nan 0.000 0.505 285 Y N -1.014 119.293 120.300 0.012 0.000 2.576 285 Y HA 0.353 4.895 4.550 -0.013 0.000 0.346 285 Y C -2.029 173.854 175.900 -0.029 0.000 1.018 285 Y CA -2.637 55.452 58.100 -0.017 0.000 1.050 285 Y CB 1.426 39.865 38.460 -0.035 0.000 1.280 285 Y HN -0.283 nan 8.280 nan 0.000 0.474 286 P HA 0.221 nan 4.420 nan 0.000 0.225 286 P C -0.572 176.723 177.300 -0.007 0.000 1.813 286 P CA 0.476 63.597 63.100 0.036 0.000 1.013 286 P CB -0.462 31.257 31.700 0.031 0.000 1.961 287 I N 2.286 122.870 120.570 0.022 0.000 2.322 287 I HA 0.016 4.178 4.170 -0.013 0.000 0.292 287 I C 1.730 177.790 176.117 -0.095 0.000 1.060 287 I CA -0.353 60.925 61.300 -0.038 0.000 1.309 287 I CB 1.533 39.562 38.000 0.048 0.000 1.415 287 I HN 0.017 nan 8.210 nan 0.000 0.492 288 V N 1.653 121.411 119.914 -0.261 0.000 3.644 288 V HA 0.247 4.360 4.120 -0.013 0.000 0.267 288 V C 0.622 176.604 176.094 -0.187 0.000 1.277 288 V CA 0.138 62.228 62.300 -0.349 0.000 1.096 288 V CB 0.370 31.577 31.823 -1.026 0.000 0.828 288 V HN 0.617 nan 8.190 nan 0.000 0.446 289 S N -0.155 115.441 115.700 -0.174 0.000 2.566 289 S HA 0.761 5.223 4.470 -0.013 0.000 0.273 289 S C -1.239 173.300 174.600 -0.102 0.000 1.157 289 S CA -0.519 57.643 58.200 -0.063 0.000 0.938 289 S CB 1.605 64.802 63.200 -0.006 0.000 1.087 289 S HN 0.332 nan 8.310 nan 0.000 0.474 290 I N 3.521 124.020 120.570 -0.119 0.000 2.439 290 I HA 0.417 4.580 4.170 -0.013 0.000 0.285 290 I C -0.185 175.791 176.117 -0.234 0.000 1.021 290 I CA -0.453 60.719 61.300 -0.213 0.000 1.091 290 I CB 1.845 39.654 38.000 -0.320 0.000 1.242 290 I HN 0.612 nan 8.210 nan 0.000 0.439 291 E N 5.888 125.953 120.200 -0.225 0.000 2.204 291 E HA 0.155 4.498 4.350 -0.013 0.000 0.276 291 E C -0.758 175.694 176.600 -0.246 0.000 0.974 291 E CA -0.468 55.833 56.400 -0.165 0.000 0.815 291 E CB 0.964 30.603 29.700 -0.102 0.000 1.119 291 E HN 0.496 nan 8.360 nan 0.000 0.393 292 D N 4.146 124.474 120.400 -0.120 0.000 2.740 292 D HA -0.148 4.485 4.640 -0.013 0.000 0.231 292 D C -1.808 174.181 176.300 -0.518 0.000 1.194 292 D CA 0.415 54.343 54.000 -0.120 0.000 0.673 292 D CB -0.427 40.354 40.800 -0.033 0.000 0.995 292 D HN 0.466 nan 8.370 nan 0.000 0.411 293 P HA -0.135 nan 4.420 nan 0.000 0.226 293 P C 0.111 176.689 177.300 -1.203 0.000 1.153 293 P CA 1.177 63.547 63.100 -1.217 0.000 0.777 293 P CB 0.302 31.067 31.700 -1.559 0.000 0.794 294 Y N -0.940 118.971 120.300 -0.649 0.000 2.634 294 Y HA 0.381 4.924 4.550 -0.012 0.000 0.340 294 Y C 0.438 176.325 175.900 -0.022 0.000 1.058 294 Y CA -1.692 56.216 58.100 -0.320 0.000 1.081 294 Y CB 0.076 38.324 38.460 -0.353 0.000 1.295 294 Y HN -0.304 nan 8.280 nan 0.000 0.487 295 D N 0.600 121.175 120.400 0.292 0.000 2.419 295 D HA -0.033 4.600 4.640 -0.013 0.000 0.236 295 D C 1.078 177.461 176.300 0.138 0.000 1.165 295 D CA 0.300 54.314 54.000 0.023 0.000 0.882 295 D CB 0.874 41.266 40.800 -0.680 0.000 1.201 295 D HN 0.622 nan 8.370 nan 0.000 0.443 296 Q N 1.201 121.056 119.800 0.091 0.000 2.364 296 Q HA -0.175 4.157 4.340 -0.013 0.000 0.209 296 Q C 0.117 176.100 176.000 -0.029 0.000 0.977 296 Q CA 1.119 56.960 55.803 0.065 0.000 0.885 296 Q CB 0.126 28.933 28.738 0.116 0.000 0.941 296 Q HN 0.462 nan 8.270 nan 0.000 0.464 297 D N 0.634 121.059 120.400 0.041 0.000 2.431 297 D HA 0.037 4.669 4.640 -0.013 0.000 0.213 297 D C -0.555 175.811 176.300 0.109 0.000 1.130 297 D CA 0.064 54.129 54.000 0.110 0.000 0.834 297 D CB 0.232 41.181 40.800 0.248 0.000 0.985 297 D HN 0.152 nan 8.370 nan 0.000 0.504 298 D N 0.129 120.552 120.400 0.038 0.000 2.551 298 D HA 0.020 4.653 4.640 -0.013 0.000 0.223 298 D C 0.879 177.265 176.300 0.143 0.000 1.144 298 D CA -0.300 53.758 54.000 0.098 0.000 1.025 298 D CB -0.502 40.334 40.800 0.059 0.000 1.085 298 D HN -0.021 nan 8.370 nan 0.000 0.506 299 F N 1.261 121.266 119.950 0.092 0.000 2.216 299 F HA -0.110 4.410 4.527 -0.012 0.000 0.300 299 F C 2.441 178.294 175.800 0.089 0.000 1.085 299 F CA 1.049 59.087 58.000 0.064 0.000 1.326 299 F CB -0.045 38.951 39.000 -0.007 0.000 1.027 299 F HN 0.413 nan 8.300 nan 0.000 0.497 300 A N -0.047 122.893 122.820 0.199 0.000 1.929 300 A HA 0.051 4.364 4.320 -0.013 0.000 0.216 300 A C 2.522 180.096 177.584 -0.016 0.000 1.176 300 A CA 1.451 53.541 52.037 0.089 0.000 0.628 300 A CB -1.466 17.565 19.000 0.052 0.000 0.816 300 A HN 0.374 nan 8.150 nan 0.000 0.444 301 G N -1.069 107.638 108.800 -0.155 0.000 2.421 301 G HA2 -0.164 3.788 3.960 -0.013 0.000 0.216 301 G HA3 -0.164 3.788 3.960 -0.013 0.000 0.216 301 G C 1.394 176.082 174.900 -0.355 0.000 1.171 301 G CA 1.031 45.761 45.100 -0.616 0.000 0.775 301 G HN 0.380 nan 8.290 nan 0.000 0.543 302 F N 1.860 121.739 119.950 -0.119 0.000 2.091 302 F HA -0.108 4.412 4.527 -0.012 0.000 0.299 302 F C 3.103 178.914 175.800 0.018 0.000 1.103 302 F CA 1.527 59.557 58.000 0.050 0.000 1.228 302 F CB -0.261 38.701 39.000 -0.062 0.000 0.984 302 F HN 0.242 nan 8.300 nan 0.000 0.477 303 A N -0.111 122.841 122.820 0.220 0.000 1.902 303 A HA -0.082 4.230 4.320 -0.013 0.000 0.217 303 A C 2.510 180.146 177.584 0.087 0.000 1.181 303 A CA 1.770 53.890 52.037 0.138 0.000 0.623 303 A CB -1.636 17.441 19.000 0.129 0.000 0.818 303 A HN 0.436 nan 8.150 nan 0.000 0.443 304 G N -0.432 108.401 108.800 0.055 0.000 2.421 304 G HA2 -0.197 3.756 3.960 -0.013 0.000 0.216 304 G HA3 -0.197 3.756 3.960 -0.013 0.000 0.216 304 G C 1.568 176.510 174.900 0.070 0.000 1.171 304 G CA 0.987 46.111 45.100 0.040 0.000 0.775 304 G HN 0.455 nan 8.290 nan 0.000 0.543 305 I N 0.654 121.290 120.570 0.110 0.000 2.439 305 I HA -0.106 4.056 4.170 -0.013 0.000 0.251 305 I C 2.669 178.824 176.117 0.064 0.000 1.139 305 I CA 1.238 62.611 61.300 0.122 0.000 1.438 305 I CB -0.177 37.937 38.000 0.190 0.000 1.085 305 I HN 0.125 nan 8.210 nan 0.000 0.427 306 T N 0.457 115.046 114.554 0.059 0.000 2.684 306 T HA -0.241 4.101 4.350 -0.013 0.000 0.267 306 T C 1.677 176.399 174.700 0.036 0.000 1.036 306 T CA 1.890 64.009 62.100 0.032 0.000 1.148 306 T CB -0.164 68.722 68.868 0.030 0.000 0.863 306 T HN 0.327 nan 8.240 nan 0.000 0.436 307 E N 1.268 121.497 120.200 0.047 0.000 2.072 307 E HA 0.018 4.360 4.350 -0.013 0.000 0.191 307 E C 2.171 178.801 176.600 0.049 0.000 0.985 307 E CA 1.277 57.704 56.400 0.046 0.000 0.801 307 E CB -0.533 29.195 29.700 0.046 0.000 0.750 307 E HN 0.425 nan 8.360 nan 0.000 0.452 308 A N 0.110 122.963 122.820 0.055 0.000 1.930 308 A HA -0.048 4.264 4.320 -0.013 0.000 0.217 308 A C 1.952 179.574 177.584 0.063 0.000 1.175 308 A CA 1.234 53.306 52.037 0.059 0.000 0.627 308 A CB -0.323 18.717 19.000 0.067 0.000 0.815 308 A HN 0.328 nan 8.150 nan 0.000 0.443 309 L N -0.816 120.444 121.223 0.061 0.000 2.700 309 L HA 0.144 4.476 4.340 -0.013 0.000 0.234 309 L C 0.539 177.446 176.870 0.062 0.000 1.156 309 L CA -0.327 54.552 54.840 0.065 0.000 0.946 309 L CB -0.080 42.016 42.059 0.062 0.000 1.216 309 L HN 0.195 nan 8.230 nan 0.000 0.493 310 K N 1.190 121.623 120.400 0.055 0.000 2.530 310 K HA -0.011 4.301 4.320 -0.013 0.000 0.280 310 K C 1.281 177.922 176.600 0.068 0.000 1.004 310 K CA 1.146 57.466 56.287 0.055 0.000 1.071 310 K CB 0.342 32.871 32.500 0.049 0.000 0.876 310 K HN 0.347 nan 8.250 nan 0.000 0.487 311 G N 3.318 112.167 108.800 0.083 0.000 2.245 311 G HA2 -0.303 3.649 3.960 -0.013 0.000 0.264 311 G HA3 -0.303 3.649 3.960 -0.013 0.000 0.264 311 G C 0.930 175.898 174.900 0.113 0.000 0.985 311 G CA 0.631 45.789 45.100 0.097 0.000 0.625 311 G HN 0.646 nan 8.290 nan 0.000 0.536 312 K N -0.588 119.875 120.400 0.103 0.000 2.225 312 K HA 0.178 4.490 4.320 -0.013 0.000 0.204 312 K C 0.306 176.969 176.600 0.105 0.000 1.047 312 K CA 1.294 57.641 56.287 0.099 0.000 0.970 312 K CB 0.474 33.023 32.500 0.083 0.000 0.939 312 K HN 0.318 nan 8.250 nan 0.000 0.472 313 T N 2.863 117.475 114.554 0.096 0.000 2.949 313 T HA 0.142 4.485 4.350 -0.013 0.000 0.300 313 T C -0.685 174.061 174.700 0.076 0.000 0.988 313 T CA -0.706 61.440 62.100 0.077 0.000 0.993 313 T CB 1.847 70.743 68.868 0.047 0.000 0.984 313 T HN 0.134 nan 8.240 nan 0.000 0.442 314 Q N 3.218 123.092 119.800 0.123 0.000 2.392 314 Q HA 0.408 4.741 4.340 -0.013 0.000 0.262 314 Q C -0.649 175.343 176.000 -0.013 0.000 1.003 314 Q CA -0.396 55.446 55.803 0.066 0.000 0.888 314 Q CB 0.628 29.430 28.738 0.107 0.000 1.260 314 Q HN 0.390 nan 8.270 nan 0.000 0.435 315 I N 3.258 123.787 120.570 -0.069 0.000 2.339 315 I HA 0.249 4.411 4.170 -0.013 0.000 0.290 315 I C -0.562 175.496 176.117 -0.098 0.000 0.994 315 I CA -0.896 60.352 61.300 -0.087 0.000 1.191 315 I CB 1.378 39.343 38.000 -0.059 0.000 1.343 315 I HN 0.540 nan 8.210 nan 0.000 0.458 316 V N 5.443 125.324 119.914 -0.055 0.000 2.370 316 V HA 0.535 4.648 4.120 -0.013 0.000 0.279 316 V C 0.867 176.992 176.094 0.052 0.000 1.029 316 V CA -0.744 61.530 62.300 -0.042 0.000 0.870 316 V CB 1.343 33.148 31.823 -0.031 0.000 0.984 316 V HN 0.891 nan 8.190 nan 0.000 0.451 317 G N 2.225 111.012 108.800 -0.021 0.000 2.355 317 G HA2 0.395 4.347 3.960 -0.013 0.000 0.276 317 G HA3 0.395 4.347 3.960 -0.013 0.000 0.276 317 G C 0.004 174.911 174.900 0.013 0.000 1.198 317 G CA 0.064 45.132 45.100 -0.053 0.000 0.876 317 G HN 0.822 nan 8.290 nan 0.000 0.478 318 D N 0.497 120.912 120.400 0.025 0.000 3.137 318 D HA -0.025 4.607 4.640 -0.013 0.000 0.236 318 D C 1.450 177.766 176.300 0.028 0.000 1.557 318 D CA 0.129 54.148 54.000 0.032 0.000 1.305 318 D CB 0.069 40.889 40.800 0.032 0.000 1.065 318 D HN 0.177 nan 8.370 nan 0.000 0.290 319 D N 0.402 120.825 120.400 0.039 0.000 2.218 319 D HA -0.101 4.532 4.640 -0.013 0.000 0.204 319 D C 2.088 178.403 176.300 0.024 0.000 0.976 319 D CA 0.391 54.422 54.000 0.052 0.000 0.853 319 D CB -0.048 40.790 40.800 0.064 0.000 0.939 319 D HN 0.204 nan 8.370 nan 0.000 0.481 320 L N 0.782 121.939 121.223 -0.111 0.000 2.017 320 L HA -0.150 4.182 4.340 -0.013 0.000 0.208 320 L C 2.173 178.920 176.870 -0.204 0.000 1.073 320 L CA 2.050 56.667 54.840 -0.372 0.000 0.745 320 L CB -0.640 40.843 42.059 -0.959 0.000 0.894 320 L HN 0.086 nan 8.230 nan 0.000 0.432 321 T N -4.000 110.498 114.554 -0.093 0.000 3.023 321 T HA 0.113 4.455 4.350 -0.013 0.000 0.249 321 T C 1.029 175.751 174.700 0.037 0.000 1.050 321 T CA 0.437 62.543 62.100 0.009 0.000 1.088 321 T CB -0.581 68.345 68.868 0.097 0.000 0.946 321 T HN 0.611 nan 8.240 nan 0.000 0.480 322 V N 0.619 120.562 119.914 0.048 0.000 4.614 322 V HA -0.273 3.839 4.120 -0.013 0.000 0.246 322 V C 0.406 176.527 176.094 0.045 0.000 0.564 322 V CA 0.863 63.200 62.300 0.061 0.000 0.790 322 V CB -3.536 28.350 31.823 0.104 0.000 0.747 322 V HN 0.759 nan 8.190 nan 0.000 1.119 323 T N -1.349 113.229 114.554 0.041 0.000 3.996 323 T HA -0.254 4.089 4.350 -0.013 0.000 0.348 323 T C 0.177 174.881 174.700 0.007 0.000 0.757 323 T CA 1.548 63.664 62.100 0.026 0.000 1.898 323 T CB -1.609 67.274 68.868 0.025 0.000 1.861 323 T HN 1.463 nan 8.240 nan 0.000 0.821 324 N N 0.733 119.435 118.700 0.004 0.000 2.448 324 N HA 0.280 5.012 4.740 -0.013 0.000 0.279 324 N C 1.185 176.675 175.510 -0.033 0.000 1.025 324 N CA 0.217 53.261 53.050 -0.009 0.000 0.898 324 N CB 1.862 40.354 38.487 0.008 0.000 1.303 324 N HN 0.269 nan 8.380 nan 0.000 0.495 325 T N 0.622 115.145 114.554 -0.051 0.000 2.803 325 T HA -0.128 4.214 4.350 -0.013 0.000 0.269 325 T C 1.151 175.809 174.700 -0.071 0.000 1.052 325 T CA 1.044 63.097 62.100 -0.078 0.000 1.136 325 T CB 0.060 68.880 68.868 -0.081 0.000 0.864 325 T HN 0.376 nan 8.240 nan 0.000 0.467 326 E N 1.252 121.418 120.200 -0.056 0.000 2.051 326 E HA -0.052 4.291 4.350 -0.013 0.000 0.192 326 E C 2.595 179.156 176.600 -0.064 0.000 0.991 326 E CA 0.952 57.315 56.400 -0.062 0.000 0.799 326 E CB -0.283 29.383 29.700 -0.058 0.000 0.748 326 E HN 0.450 nan 8.360 nan 0.000 0.449 327 R N 0.272 120.744 120.500 -0.048 0.000 2.090 327 R HA 0.044 4.376 4.340 -0.013 0.000 0.228 327 R C 2.591 178.929 176.300 0.063 0.000 1.110 327 R CA 0.477 56.572 56.100 -0.008 0.000 0.973 327 R CB -0.704 29.584 30.300 -0.021 0.000 0.869 327 R HN 0.275 nan 8.270 nan 0.000 0.440 328 I N 1.126 121.707 120.570 0.018 0.000 2.163 328 I HA -0.299 3.863 4.170 -0.013 0.000 0.243 328 I C 2.215 178.320 176.117 -0.020 0.000 1.085 328 I CA 1.498 62.797 61.300 -0.001 0.000 1.347 328 I CB -0.236 37.659 38.000 -0.175 0.000 1.044 328 I HN 0.116 nan 8.210 nan 0.000 0.408 329 K N 0.309 120.671 120.400 -0.063 0.000 2.103 329 K HA -0.172 4.141 4.320 -0.013 0.000 0.207 329 K C 2.135 178.715 176.600 -0.035 0.000 1.048 329 K CA 1.509 57.758 56.287 -0.064 0.000 0.930 329 K CB -0.175 32.277 32.500 -0.079 0.000 0.716 329 K HN 0.283 nan 8.250 nan 0.000 0.444 330 M N 0.117 119.685 119.600 -0.054 0.000 2.159 330 M HA -0.155 4.318 4.480 -0.013 0.000 0.263 330 M C 2.372 178.663 176.300 -0.015 0.000 1.063 330 M CA 1.602 56.801 55.300 -0.169 0.000 1.110 330 M CB -0.259 32.120 32.600 -0.367 0.000 1.374 330 M HN 0.214 nan 8.290 nan 0.000 0.411 331 A N 0.352 123.341 122.820 0.282 0.000 1.930 331 A HA -0.086 4.226 4.320 -0.013 0.000 0.217 331 A C 2.063 179.882 177.584 0.392 0.000 1.175 331 A CA 1.293 53.601 52.037 0.451 0.000 0.627 331 A CB -0.764 18.532 19.000 0.494 0.000 0.815 331 A HN 0.431 nan 8.150 nan 0.000 0.443 332 I N -0.666 120.112 120.570 0.346 0.000 2.202 332 I HA -0.234 3.929 4.170 -0.013 0.000 0.242 332 I C 2.564 178.778 176.117 0.160 0.000 1.091 332 I CA 1.609 63.085 61.300 0.294 0.000 1.368 332 I CB -0.275 37.784 38.000 0.098 0.000 1.058 332 I HN 0.465 nan 8.210 nan 0.000 0.410 333 E N 1.161 121.406 120.200 0.075 0.000 2.130 333 E HA -0.247 4.096 4.350 -0.013 0.000 0.196 333 E C 1.555 178.178 176.600 0.039 0.000 0.998 333 E CA 1.193 57.607 56.400 0.024 0.000 0.806 333 E CB 0.187 29.863 29.700 -0.040 0.000 0.738 333 E HN 0.300 nan 8.360 nan 0.000 0.459 334 K N 0.411 120.851 120.400 0.067 0.000 2.404 334 K HA 0.033 4.346 4.320 -0.013 0.000 0.194 334 K C 0.047 176.724 176.600 0.128 0.000 1.023 334 K CA 0.078 56.420 56.287 0.091 0.000 1.094 334 K CB 0.317 32.893 32.500 0.126 0.000 0.841 334 K HN 0.106 nan 8.250 nan 0.000 0.523 335 K N -0.051 120.434 120.400 0.142 0.000 3.156 335 K HA -0.239 4.074 4.320 -0.013 0.000 0.266 335 K C 0.794 177.458 176.600 0.106 0.000 0.966 335 K CA 0.385 56.749 56.287 0.129 0.000 0.719 335 K CB -1.696 30.861 32.500 0.095 0.000 1.333 335 K HN 0.256 nan 8.250 nan 0.000 0.468 336 A N -0.396 122.508 122.820 0.140 0.000 2.016 336 A HA 0.048 4.361 4.320 -0.013 0.000 0.217 336 A C 1.118 178.730 177.584 0.047 0.000 1.162 336 A CA 1.252 53.368 52.037 0.133 0.000 0.662 336 A CB -0.204 18.889 19.000 0.155 0.000 0.812 336 A HN 0.856 nan 8.150 nan 0.000 0.450 337 C N -3.401 115.792 119.300 -0.178 0.000 3.295 337 C HA 0.714 5.166 4.460 -0.013 0.000 0.341 337 C C -0.669 173.781 174.990 -0.901 0.000 1.418 337 C CA -0.282 58.507 59.018 -0.382 0.000 1.240 337 C CB 1.244 28.756 27.740 -0.381 0.000 1.562 337 C HN 0.479 nan 8.230 nan 0.000 0.457 338 N N -0.180 117.978 118.700 -0.903 0.000 2.301 338 N HA 0.380 5.113 4.740 -0.013 0.000 0.247 338 N C -0.695 174.421 175.510 -0.658 0.000 1.347 338 N CA 0.270 52.711 53.050 -1.015 0.000 0.844 338 N CB 0.616 38.886 38.487 -0.361 0.000 1.332 338 N HN 0.990 nan 8.380 nan 0.000 0.494 339 S N 0.386 115.699 115.700 -0.646 0.000 2.566 339 S HA 0.546 5.009 4.470 -0.013 0.000 0.273 339 S C -1.997 172.620 174.600 0.029 0.000 1.157 339 S CA -0.795 57.325 58.200 -0.133 0.000 0.938 339 S CB 0.743 63.874 63.200 -0.115 0.000 1.087 339 S HN 0.276 nan 8.310 nan 0.000 0.474 340 L N 5.090 126.502 121.223 0.315 0.000 2.264 340 L HA 0.678 5.011 4.340 -0.013 0.000 0.289 340 L C -0.887 176.053 176.870 0.117 0.000 1.044 340 L CA -0.506 54.519 54.840 0.307 0.000 0.807 340 L CB 1.089 43.349 42.059 0.334 0.000 1.192 340 L HN 0.718 nan 8.230 nan 0.000 0.425 341 L N 6.121 127.393 121.223 0.082 0.000 2.325 341 L HA 0.344 4.677 4.340 -0.013 0.000 0.284 341 L C -0.629 176.275 176.870 0.056 0.000 1.089 341 L CA 0.381 55.251 54.840 0.050 0.000 0.836 341 L CB 0.646 42.729 42.059 0.041 0.000 1.184 341 L HN 0.704 nan 8.230 nan 0.000 0.444 342 L N 6.197 127.447 121.223 0.045 0.000 2.255 342 L HA 0.433 4.766 4.340 -0.013 0.000 0.289 342 L C -0.655 176.242 176.870 0.045 0.000 1.046 342 L CA -0.384 54.481 54.840 0.043 0.000 0.816 342 L CB 0.199 42.278 42.059 0.033 0.000 1.197 342 L HN 0.611 nan 8.230 nan 0.000 0.427 343 K N 6.230 126.654 120.400 0.041 0.000 2.507 343 K HA 0.251 4.563 4.320 -0.013 0.000 0.253 343 K C 1.177 177.790 176.600 0.021 0.000 0.969 343 K CA -0.406 55.904 56.287 0.038 0.000 0.908 343 K CB 1.602 34.124 32.500 0.036 0.000 1.127 343 K HN 0.695 nan 8.250 nan 0.000 0.437 344 I N 0.547 121.127 120.570 0.016 0.000 2.248 344 I HA -0.319 3.844 4.170 -0.013 0.000 0.248 344 I C 1.620 177.721 176.117 -0.027 0.000 1.107 344 I CA 1.576 62.867 61.300 -0.014 0.000 1.373 344 I CB -0.258 37.710 38.000 -0.053 0.000 1.055 344 I HN 0.582 nan 8.210 nan 0.000 0.418 345 N N 1.468 120.154 118.700 -0.023 0.000 2.461 345 N HA -0.142 4.591 4.740 -0.013 0.000 0.188 345 N C 1.516 177.020 175.510 -0.010 0.000 1.134 345 N CA 0.655 53.690 53.050 -0.026 0.000 0.878 345 N CB -0.188 38.281 38.487 -0.031 0.000 0.972 345 N HN 0.649 nan 8.380 nan 0.000 0.456 346 Q N -0.501 119.300 119.800 0.003 0.000 2.311 346 Q HA 0.072 4.405 4.340 -0.013 0.000 0.203 346 Q C 1.054 177.064 176.000 0.015 0.000 0.954 346 Q CA 0.724 56.536 55.803 0.015 0.000 0.885 346 Q CB 0.274 29.029 28.738 0.027 0.000 0.963 346 Q HN 0.332 nan 8.270 nan 0.000 0.471 347 I N -2.342 118.231 120.570 0.004 0.000 3.812 347 I HA 0.216 4.379 4.170 -0.013 0.000 0.292 347 I C 1.108 177.220 176.117 -0.009 0.000 1.206 347 I CA 1.342 62.643 61.300 0.001 0.000 1.370 347 I CB 1.057 39.056 38.000 -0.001 0.000 1.328 347 I HN 0.171 nan 8.210 nan 0.000 0.453 348 G N 0.388 109.176 108.800 -0.021 0.000 2.201 348 G HA2 -0.176 3.776 3.960 -0.013 0.000 0.212 348 G HA3 -0.176 3.776 3.960 -0.013 0.000 0.212 348 G C 0.489 175.366 174.900 -0.039 0.000 0.994 348 G CA 0.331 45.413 45.100 -0.031 0.000 0.644 348 G HN 0.737 nan 8.290 nan 0.000 0.508 349 T N -1.839 112.694 114.554 -0.034 0.000 2.906 349 T HA 0.715 5.057 4.350 -0.013 0.000 0.295 349 T C 1.297 175.978 174.700 -0.031 0.000 1.061 349 T CA -0.403 61.676 62.100 -0.035 0.000 1.000 349 T CB 1.715 70.570 68.868 -0.022 0.000 1.103 349 T HN 0.073 nan 8.240 nan 0.000 0.486 350 I N 1.268 121.822 120.570 -0.028 0.000 2.226 350 I HA -0.134 4.029 4.170 -0.013 0.000 0.245 350 I C 2.693 178.821 176.117 0.018 0.000 1.100 350 I CA 1.273 62.581 61.300 0.012 0.000 1.374 350 I CB -1.809 36.228 38.000 0.061 0.000 1.057 350 I HN 0.738 nan 8.210 nan 0.000 0.413 351 S N 0.547 116.251 115.700 0.007 0.000 2.370 351 S HA -0.218 4.245 4.470 -0.013 0.000 0.226 351 S C 1.876 176.468 174.600 -0.013 0.000 1.033 351 S CA 1.495 59.693 58.200 -0.003 0.000 1.011 351 S CB -0.236 62.960 63.200 -0.007 0.000 0.852 351 S HN 0.526 nan 8.310 nan 0.000 0.457 352 E N 1.094 121.286 120.200 -0.014 0.000 2.072 352 E HA -0.029 4.313 4.350 -0.013 0.000 0.191 352 E C 2.407 178.996 176.600 -0.019 0.000 0.985 352 E CA 0.869 57.257 56.400 -0.020 0.000 0.801 352 E CB -0.267 29.422 29.700 -0.018 0.000 0.750 352 E HN 0.497 nan 8.360 nan 0.000 0.452 353 A N 1.336 124.151 122.820 -0.009 0.000 1.883 353 A HA -0.204 4.108 4.320 -0.013 0.000 0.217 353 A C 2.200 179.782 177.584 -0.003 0.000 1.186 353 A CA 1.251 53.287 52.037 -0.000 0.000 0.624 353 A CB -0.674 18.335 19.000 0.014 0.000 0.822 353 A HN 0.145 nan 8.150 nan 0.000 0.444 354 I N -0.284 120.286 120.570 -0.001 0.000 2.179 354 I HA -0.292 3.871 4.170 -0.013 0.000 0.242 354 I C 2.997 179.093 176.117 -0.036 0.000 1.088 354 I CA 1.046 62.338 61.300 -0.013 0.000 1.357 354 I CB -0.406 37.586 38.000 -0.014 0.000 1.051 354 I HN 0.364 nan 8.210 nan 0.000 0.409 355 A N 0.164 122.960 122.820 -0.040 0.000 1.917 355 A HA -0.243 4.070 4.320 -0.013 0.000 0.219 355 A C 2.489 180.028 177.584 -0.075 0.000 1.182 355 A CA 2.445 54.449 52.037 -0.056 0.000 0.633 355 A CB -0.814 18.156 19.000 -0.050 0.000 0.819 355 A HN 0.410 nan 8.150 nan 0.000 0.448 356 S N -0.680 114.981 115.700 -0.066 0.000 2.356 356 S HA -0.148 4.314 4.470 -0.013 0.000 0.223 356 S C 2.353 176.891 174.600 -0.103 0.000 1.032 356 S CA 1.447 59.595 58.200 -0.087 0.000 1.005 356 S CB -0.407 62.761 63.200 -0.053 0.000 0.867 356 S HN 0.712 nan 8.310 nan 0.000 0.449 357 S N 1.229 116.891 115.700 -0.063 0.000 2.359 357 S HA -0.142 4.321 4.470 -0.013 0.000 0.224 357 S C 1.831 176.384 174.600 -0.080 0.000 1.035 357 S CA 1.323 59.491 58.200 -0.054 0.000 1.018 357 S CB -0.246 62.938 63.200 -0.027 0.000 0.876 357 S HN 0.449 nan 8.310 nan 0.000 0.448 358 K N 0.343 120.695 120.400 -0.080 0.000 2.026 358 K HA -0.086 4.226 4.320 -0.013 0.000 0.208 358 K C 2.127 178.652 176.600 -0.126 0.000 1.048 358 K CA 1.397 57.632 56.287 -0.087 0.000 0.929 358 K CB -0.483 31.974 32.500 -0.073 0.000 0.713 358 K HN 0.315 nan 8.250 nan 0.000 0.439 359 L N 1.471 122.599 121.223 -0.159 0.000 2.012 359 L HA -0.221 4.111 4.340 -0.013 0.000 0.210 359 L C 2.179 178.837 176.870 -0.353 0.000 1.073 359 L CA 1.758 56.464 54.840 -0.223 0.000 0.748 359 L CB -0.570 41.351 42.059 -0.230 0.000 0.891 359 L HN 0.214 nan 8.230 nan 0.000 0.431 360 C N -0.651 118.397 119.300 -0.420 0.000 2.432 360 C HA -0.192 4.261 4.460 -0.013 0.000 0.277 360 C C 2.763 177.571 174.990 -0.304 0.000 1.249 360 C CA 1.332 59.973 59.018 -0.628 0.000 1.725 360 C CB -0.868 26.640 27.740 -0.386 0.000 2.028 360 C HN 0.593 nan 8.230 nan 0.000 0.477 361 M N 0.336 119.858 119.600 -0.130 0.000 2.117 361 M HA -0.169 4.304 4.480 -0.013 0.000 0.262 361 M C 2.075 178.346 176.300 -0.049 0.000 1.065 361 M CA 1.666 56.944 55.300 -0.037 0.000 1.114 361 M CB -0.629 31.957 32.600 -0.024 0.000 1.361 361 M HN 0.450 nan 8.290 nan 0.000 0.408 362 E N 0.353 120.498 120.200 -0.091 0.000 2.267 362 E HA -0.178 4.164 4.350 -0.013 0.000 0.197 362 E C 0.751 177.311 176.600 -0.068 0.000 0.998 362 E CA 0.984 57.338 56.400 -0.076 0.000 0.830 362 E CB -0.251 29.394 29.700 -0.091 0.000 0.751 362 E HN 0.538 nan 8.360 nan 0.000 0.491 363 N N -1.004 117.627 118.700 -0.114 0.000 2.235 363 N HA 0.123 4.856 4.740 -0.013 0.000 0.209 363 N C 0.304 175.877 175.510 0.105 0.000 1.122 363 N CA 0.475 53.486 53.050 -0.065 0.000 0.845 363 N CB 1.443 39.797 38.487 -0.222 0.000 1.004 363 N HN 0.175 nan 8.380 nan 0.000 0.499 364 G N -0.403 108.459 108.800 0.103 0.000 2.143 364 G HA2 -0.244 3.708 3.960 -0.013 0.000 0.248 364 G HA3 -0.244 3.708 3.960 -0.013 0.000 0.248 364 G C -0.442 174.649 174.900 0.319 0.000 0.991 364 G CA -0.265 44.941 45.100 0.176 0.000 0.689 364 G HN 0.178 nan 8.290 nan 0.000 0.522 365 W N 1.475 122.784 121.300 0.015 0.000 2.215 365 W HA 0.664 5.316 4.660 -0.012 0.000 0.342 365 W C 1.157 177.682 176.519 0.010 0.000 1.237 365 W CA -0.660 56.694 57.345 0.014 0.000 1.283 365 W CB 0.525 29.984 29.460 -0.002 0.000 1.131 365 W HN 0.511 nan 8.180 nan 0.000 0.606 366 S N 0.169 116.002 115.700 0.223 0.000 2.669 366 S HA 0.760 5.222 4.470 -0.013 0.000 0.270 366 S C -0.815 173.819 174.600 0.057 0.000 1.225 366 S CA -0.870 57.368 58.200 0.064 0.000 0.991 366 S CB 1.449 64.494 63.200 -0.257 0.000 0.987 366 S HN 0.216 nan 8.310 nan 0.000 0.552 367 V N 1.843 121.735 119.914 -0.036 0.000 2.525 367 V HA 0.445 4.557 4.120 -0.013 0.000 0.299 367 V C -0.632 175.405 176.094 -0.095 0.000 1.034 367 V CA -0.523 61.771 62.300 -0.011 0.000 0.863 367 V CB 1.589 33.420 31.823 0.014 0.000 0.999 367 V HN 0.999 nan 8.190 nan 0.000 0.423 368 M N 5.822 125.379 119.600 -0.072 0.000 2.044 368 M HA 0.532 5.005 4.480 -0.013 0.000 0.333 368 M C -1.024 175.256 176.300 -0.034 0.000 1.004 368 M CA -0.453 54.795 55.300 -0.085 0.000 0.954 368 M CB 1.231 33.785 32.600 -0.076 0.000 1.468 368 M HN 0.473 nan 8.290 nan 0.000 0.414 369 V N 3.636 123.527 119.914 -0.037 0.000 2.655 369 V HA 0.236 4.348 4.120 -0.013 0.000 0.300 369 V C 0.233 176.327 176.094 -0.001 0.000 1.044 369 V CA 0.107 62.404 62.300 -0.006 0.000 1.095 369 V CB 1.259 33.078 31.823 -0.007 0.000 0.952 369 V HN 0.897 nan 8.190 nan 0.000 0.485 370 S N 2.601 118.326 115.700 0.043 0.000 2.548 370 S HA 0.530 4.993 4.470 -0.013 0.000 0.286 370 S C -0.386 174.316 174.600 0.170 0.000 1.098 370 S CA -0.849 57.407 58.200 0.093 0.000 0.930 370 S CB 1.020 64.294 63.200 0.124 0.000 1.070 370 S HN 0.989 nan 8.310 nan 0.000 0.480 371 H N 1.985 121.065 119.070 0.017 0.000 2.430 371 H HA 0.629 5.177 4.556 -0.013 0.000 0.359 371 H C -0.008 175.330 175.328 0.017 0.000 1.672 371 H CA -1.015 55.045 56.048 0.021 0.000 1.445 371 H CB 0.398 30.174 29.762 0.023 0.000 1.642 371 H HN 0.308 nan 8.280 nan 0.000 0.593 372 R N -0.242 120.219 120.500 -0.064 0.000 2.856 372 R HA 0.120 4.452 4.340 -0.013 0.000 0.258 372 R C 1.195 177.244 176.300 -0.418 0.000 1.066 372 R CA -0.277 55.693 56.100 -0.216 0.000 1.045 372 R CB 1.296 31.541 30.300 -0.091 0.000 1.178 372 R HN 0.913 nan 8.270 nan 0.000 0.499 373 S N -0.871 114.647 115.700 -0.304 0.000 2.447 373 S HA -0.022 4.441 4.470 -0.013 0.000 0.233 373 S C 1.026 175.549 174.600 -0.129 0.000 1.006 373 S CA 0.569 58.626 58.200 -0.238 0.000 0.957 373 S CB -0.041 63.091 63.200 -0.113 0.000 0.773 373 S HN 0.682 nan 8.310 nan 0.000 0.507 374 G N 1.451 110.191 108.800 -0.101 0.000 2.428 374 G HA2 0.550 4.503 3.960 -0.013 0.000 0.320 374 G HA3 0.550 4.503 3.960 -0.013 0.000 0.320 374 G C -0.489 174.382 174.900 -0.049 0.000 1.098 374 G CA -0.435 44.628 45.100 -0.061 0.000 0.984 374 G HN 0.116 nan 8.290 nan 0.000 0.444 375 E N 0.428 120.614 120.200 -0.023 0.000 2.334 375 E HA 0.687 5.029 4.350 -0.013 0.000 0.256 375 E C 0.366 176.974 176.600 0.014 0.000 0.958 375 E CA -0.427 55.978 56.400 0.009 0.000 0.821 375 E CB 2.182 31.913 29.700 0.052 0.000 1.269 375 E HN 0.576 nan 8.360 nan 0.000 0.413 376 T N -2.954 111.617 114.554 0.029 0.000 2.742 376 T HA 0.211 4.553 4.350 -0.013 0.000 0.282 376 T C 0.840 175.565 174.700 0.042 0.000 1.025 376 T CA -0.638 61.477 62.100 0.026 0.000 1.020 376 T CB 0.885 69.763 68.868 0.017 0.000 1.317 376 T HN 0.415 nan 8.240 nan 0.000 0.538 377 E N 0.307 120.530 120.200 0.039 0.000 2.472 377 E HA -0.070 4.273 4.350 -0.013 0.000 0.200 377 E C 0.123 176.757 176.600 0.056 0.000 1.046 377 E CA 0.303 56.731 56.400 0.045 0.000 0.871 377 E CB -0.693 29.030 29.700 0.038 0.000 0.806 377 E HN 0.769 nan 8.360 nan 0.000 0.533 378 D N 1.525 121.962 120.400 0.061 0.000 2.506 378 D HA -0.061 4.572 4.640 -0.013 0.000 0.234 378 D C 0.566 176.926 176.300 0.100 0.000 1.143 378 D CA 1.297 55.348 54.000 0.085 0.000 0.871 378 D CB 0.839 41.690 40.800 0.084 0.000 1.190 378 D HN 0.127 nan 8.370 nan 0.000 0.459 379 T N 0.377 115.000 114.554 0.116 0.000 3.200 379 T HA 0.018 4.361 4.350 -0.013 0.000 0.284 379 T C 1.409 176.179 174.700 0.117 0.000 1.009 379 T CA -0.512 61.646 62.100 0.097 0.000 0.907 379 T CB -0.636 68.268 68.868 0.060 0.000 1.120 379 T HN 0.500 nan 8.240 nan 0.000 0.534 380 Y N 3.113 123.437 120.300 0.040 0.000 2.139 380 Y HA -0.212 4.330 4.550 -0.013 0.000 0.282 380 Y C 1.976 177.895 175.900 0.032 0.000 1.179 380 Y CA 2.215 60.341 58.100 0.043 0.000 1.161 380 Y CB -0.330 38.155 38.460 0.042 0.000 0.970 380 Y HN 0.515 nan 8.280 nan 0.000 0.511 381 I N -1.873 118.835 120.570 0.230 0.000 2.614 381 I HA -0.104 4.059 4.170 -0.013 0.000 0.258 381 I C 2.345 178.469 176.117 0.012 0.000 1.189 381 I CA 1.251 62.636 61.300 0.141 0.000 1.462 381 I CB -0.917 37.155 38.000 0.120 0.000 1.092 381 I HN 0.172 nan 8.210 nan 0.000 0.442 382 A N 2.152 124.958 122.820 -0.022 0.000 1.865 382 A HA -0.259 4.054 4.320 -0.013 0.000 0.217 382 A C 1.825 179.337 177.584 -0.121 0.000 1.191 382 A CA 2.501 54.481 52.037 -0.095 0.000 0.623 382 A CB -1.050 17.894 19.000 -0.093 0.000 0.826 382 A HN 0.514 nan 8.150 nan 0.000 0.444 383 D N -0.707 119.628 120.400 -0.108 0.000 2.117 383 D HA -0.128 4.504 4.640 -0.013 0.000 0.197 383 D C 1.801 178.046 176.300 -0.092 0.000 0.987 383 D CA 1.269 55.220 54.000 -0.082 0.000 0.829 383 D CB -0.219 40.511 40.800 -0.117 0.000 0.961 383 D HN 0.317 nan 8.370 nan 0.000 0.460 384 L N 0.343 121.484 121.223 -0.137 0.000 2.046 384 L HA -0.105 4.227 4.340 -0.013 0.000 0.208 384 L C 2.156 179.010 176.870 -0.026 0.000 1.077 384 L CA 1.346 56.157 54.840 -0.049 0.000 0.747 384 L CB -0.646 41.465 42.059 0.086 0.000 0.896 384 L HN 0.031 nan 8.230 nan 0.000 0.432 385 V N -1.295 118.592 119.914 -0.044 0.000 2.358 385 V HA -0.223 3.889 4.120 -0.013 0.000 0.246 385 V C 2.431 178.477 176.094 -0.080 0.000 1.047 385 V CA 1.828 64.092 62.300 -0.060 0.000 1.035 385 V CB 0.002 31.777 31.823 -0.080 0.000 0.658 385 V HN 0.331 nan 8.190 nan 0.000 0.452 386 V N 0.639 120.487 119.914 -0.110 0.000 2.295 386 V HA -0.235 3.877 4.120 -0.013 0.000 0.246 386 V C 2.835 178.902 176.094 -0.046 0.000 1.049 386 V CA 2.165 64.388 62.300 -0.129 0.000 1.024 386 V CB -1.358 30.311 31.823 -0.257 0.000 0.648 386 V HN 0.642 nan 8.190 nan 0.000 0.447 387 A N -0.337 122.486 122.820 0.004 0.000 1.940 387 A HA -0.162 4.150 4.320 -0.013 0.000 0.219 387 A C 2.154 179.735 177.584 -0.005 0.000 1.176 387 A CA 1.831 53.886 52.037 0.030 0.000 0.631 387 A CB -0.527 18.487 19.000 0.023 0.000 0.814 387 A HN 0.541 nan 8.150 nan 0.000 0.446 388 L N -1.311 119.901 121.223 -0.017 0.000 2.418 388 L HA 0.132 4.464 4.340 -0.013 0.000 0.218 388 L C 1.712 178.566 176.870 -0.027 0.000 1.125 388 L CA 0.465 55.292 54.840 -0.022 0.000 0.835 388 L CB -0.503 41.545 42.059 -0.018 0.000 0.953 388 L HN 0.574 nan 8.230 nan 0.000 0.454 389 G N 0.623 109.402 108.800 -0.035 0.000 2.249 389 G HA2 -0.343 3.609 3.960 -0.013 0.000 0.273 389 G HA3 -0.343 3.609 3.960 -0.013 0.000 0.273 389 G C 1.044 175.922 174.900 -0.037 0.000 1.036 389 G CA 0.679 45.755 45.100 -0.041 0.000 0.824 389 G HN 0.515 nan 8.290 nan 0.000 0.504 390 S N -1.307 114.370 115.700 -0.039 0.000 2.496 390 S HA 0.358 4.820 4.470 -0.013 0.000 0.224 390 S C 2.374 176.969 174.600 -0.008 0.000 0.996 390 S CA 1.353 59.539 58.200 -0.022 0.000 0.927 390 S CB 0.059 63.231 63.200 -0.047 0.000 0.774 390 S HN 2.344 nan 8.310 nan 0.000 0.524 391 G N 0.421 109.185 108.800 -0.060 0.000 2.184 391 G HA2 -0.237 3.716 3.960 -0.013 0.000 0.264 391 G HA3 -0.237 3.716 3.960 -0.013 0.000 0.264 391 G C -0.187 174.613 174.900 -0.167 0.000 0.975 391 G CA 0.388 45.434 45.100 -0.089 0.000 0.642 391 G HN 0.654 nan 8.290 nan 0.000 0.536 392 Q N -0.646 119.037 119.800 -0.194 0.000 2.305 392 Q HA 0.751 5.084 4.340 -0.013 0.000 0.271 392 Q C -0.894 175.026 176.000 -0.134 0.000 1.046 392 Q CA -0.663 55.012 55.803 -0.213 0.000 0.798 392 Q CB 2.892 31.400 28.738 -0.384 0.000 1.286 392 Q HN 0.417 nan 8.270 nan 0.000 0.435 393 I N 2.050 122.556 120.570 -0.106 0.000 2.686 393 I HA 0.446 4.609 4.170 -0.013 0.000 0.295 393 I C -1.648 174.381 176.117 -0.147 0.000 1.114 393 I CA -0.784 60.450 61.300 -0.110 0.000 1.038 393 I CB 1.910 39.847 38.000 -0.106 0.000 1.238 393 I HN 0.571 nan 8.210 nan 0.000 0.420 394 K N 4.031 124.334 120.400 -0.161 0.000 2.413 394 K HA 0.482 4.795 4.320 -0.013 0.000 0.257 394 K C -0.821 175.463 176.600 -0.527 0.000 0.946 394 K CA -0.574 55.555 56.287 -0.263 0.000 0.823 394 K CB 1.960 34.371 32.500 -0.149 0.000 1.109 394 K HN 0.483 nan 8.250 nan 0.000 0.427 395 T N 1.754 115.936 114.554 -0.621 0.000 3.541 395 T HA 0.379 4.721 4.350 -0.013 0.000 0.309 395 T C -0.117 174.313 174.700 -0.450 0.000 0.973 395 T CA 0.354 61.996 62.100 -0.763 0.000 0.993 395 T CB -0.217 68.509 68.868 -0.236 0.000 1.206 395 T HN 1.149 nan 8.240 nan 0.000 0.489 396 G N 1.014 109.615 108.800 -0.333 0.000 2.440 396 G HA2 0.403 4.356 3.960 -0.013 0.000 0.684 396 G HA3 0.403 4.356 3.960 -0.013 0.000 0.684 396 G C -0.138 174.855 174.900 0.156 0.000 1.309 396 G CA -0.393 44.763 45.100 0.093 0.000 0.931 396 G HN 0.755 nan 8.290 nan 0.000 0.612 397 A N 0.702 123.584 122.820 0.103 0.000 2.475 397 A HA 0.609 4.921 4.320 -0.013 0.000 0.239 397 A C -1.121 176.372 177.584 -0.152 0.000 1.087 397 A CA 0.109 52.118 52.037 -0.047 0.000 0.779 397 A CB -0.025 18.827 19.000 -0.248 0.000 1.036 397 A HN 0.841 nan 8.150 nan 0.000 0.506 398 P HA 0.260 nan 4.420 nan 0.000 0.226 398 P C -0.707 176.283 177.300 -0.517 0.000 1.783 398 P CA 0.178 63.032 63.100 -0.410 0.000 0.980 398 P CB -0.579 30.758 31.700 -0.605 0.000 1.967 399 C N 2.599 121.675 119.300 -0.373 0.000 3.181 399 C HA 0.561 5.014 4.460 -0.013 0.000 0.362 399 C C -1.164 173.757 174.990 -0.115 0.000 1.125 399 C CA -0.283 58.565 59.018 -0.284 0.000 1.265 399 C CB 0.590 28.053 27.740 -0.462 0.000 1.632 399 C HN 0.611 nan 8.230 nan 0.000 0.525 400 R N 3.145 123.622 120.500 -0.039 0.000 1.124 400 R HA -0.094 4.239 4.340 -0.013 0.000 0.425 400 R C 0.922 177.233 176.300 0.017 0.000 1.336 400 R CA 0.551 56.653 56.100 0.003 0.000 0.984 400 R CB -1.266 29.041 30.300 0.012 0.000 3.079 400 R HN 1.482 nan 8.270 nan 0.000 0.509 401 G N 2.586 111.402 108.800 0.028 0.000 2.475 401 G HA2 -0.354 3.598 3.960 -0.013 0.000 0.220 401 G HA3 -0.354 3.598 3.960 -0.013 0.000 0.220 401 G C 1.174 176.101 174.900 0.045 0.000 1.125 401 G CA 1.188 46.309 45.100 0.036 0.000 0.755 401 G HN 0.804 nan 8.290 nan 0.000 0.565 402 E N 0.486 120.715 120.200 0.048 0.000 2.482 402 E HA -0.033 4.310 4.350 -0.013 0.000 0.196 402 E C 2.010 178.660 176.600 0.083 0.000 1.047 402 E CA 0.317 56.753 56.400 0.060 0.000 0.869 402 E CB -0.097 29.635 29.700 0.054 0.000 0.836 402 E HN 0.290 nan 8.360 nan 0.000 0.520 403 R N 0.763 121.309 120.500 0.076 0.000 2.084 403 R HA 0.068 4.400 4.340 -0.013 0.000 0.209 403 R C 2.633 178.978 176.300 0.075 0.000 1.173 403 R CA 1.820 57.972 56.100 0.087 0.000 1.053 403 R CB -1.598 28.747 30.300 0.075 0.000 0.948 403 R HN 0.409 nan 8.270 nan 0.000 0.460 404 T N 0.063 114.651 114.554 0.057 0.000 2.897 404 T HA -0.043 4.300 4.350 -0.013 0.000 0.271 404 T C 2.023 176.768 174.700 0.075 0.000 1.084 404 T CA 1.251 63.391 62.100 0.066 0.000 1.123 404 T CB -0.239 68.653 68.868 0.040 0.000 0.865 404 T HN 0.203 nan 8.240 nan 0.000 0.496 405 A N 2.004 124.862 122.820 0.065 0.000 1.902 405 A HA -0.045 4.267 4.320 -0.013 0.000 0.217 405 A C 2.393 180.013 177.584 0.061 0.000 1.181 405 A CA 1.695 53.769 52.037 0.060 0.000 0.623 405 A CB -0.528 18.506 19.000 0.056 0.000 0.818 405 A HN 0.460 nan 8.150 nan 0.000 0.443 406 K N -0.071 120.367 120.400 0.063 0.000 2.057 406 K HA 0.086 4.399 4.320 -0.013 0.000 0.206 406 K C 1.778 178.407 176.600 0.047 0.000 1.050 406 K CA 1.061 57.374 56.287 0.042 0.000 0.935 406 K CB -0.495 32.026 32.500 0.036 0.000 0.715 406 K HN 0.493 nan 8.250 nan 0.000 0.439 407 L N 0.930 122.227 121.223 0.122 0.000 2.046 407 L HA -0.222 4.110 4.340 -0.013 0.000 0.208 407 L C 1.763 178.778 176.870 0.241 0.000 1.077 407 L CA 1.088 56.087 54.840 0.264 0.000 0.747 407 L CB -0.566 41.680 42.059 0.312 0.000 0.896 407 L HN 0.234 nan 8.230 nan 0.000 0.432 408 N N -0.150 118.639 118.700 0.148 0.000 2.120 408 N HA -0.227 4.505 4.740 -0.013 0.000 0.188 408 N C 1.881 177.429 175.510 0.063 0.000 1.024 408 N CA 1.128 54.247 53.050 0.115 0.000 0.852 408 N CB -0.302 38.234 38.487 0.082 0.000 1.003 408 N HN 0.280 nan 8.380 nan 0.000 0.424 409 Q N 1.016 120.831 119.800 0.026 0.000 2.124 409 Q HA 0.043 4.375 4.340 -0.013 0.000 0.202 409 Q C 2.012 177.952 176.000 -0.100 0.000 0.977 409 Q CA 1.082 56.875 55.803 -0.016 0.000 0.850 409 Q CB -0.403 28.328 28.738 -0.013 0.000 0.901 409 Q HN 0.384 nan 8.270 nan 0.000 0.429 410 L N -0.411 120.693 121.223 -0.197 0.000 2.042 410 L HA -0.201 4.131 4.340 -0.013 0.000 0.210 410 L C 2.335 178.992 176.870 -0.355 0.000 1.076 410 L CA 1.004 55.538 54.840 -0.510 0.000 0.749 410 L CB -0.519 40.831 42.059 -1.181 0.000 0.893 410 L HN 0.291 nan 8.230 nan 0.000 0.432 411 L N -0.614 120.603 121.223 -0.009 0.000 2.043 411 L HA -0.257 4.075 4.340 -0.013 0.000 0.212 411 L C 2.882 179.772 176.870 0.034 0.000 1.075 411 L CA 1.469 56.397 54.840 0.146 0.000 0.752 411 L CB -0.512 41.658 42.059 0.185 0.000 0.891 411 L HN 0.249 nan 8.230 nan 0.000 0.432 412 R N -0.113 120.388 120.500 0.002 0.000 2.075 412 R HA -0.104 4.228 4.340 -0.013 0.000 0.232 412 R C 2.276 178.560 176.300 -0.027 0.000 1.126 412 R CA 1.279 57.382 56.100 0.005 0.000 0.963 412 R CB -0.391 29.921 30.300 0.021 0.000 0.858 412 R HN 0.332 nan 8.270 nan 0.000 0.435 413 I N 0.887 121.392 120.570 -0.108 0.000 2.179 413 I HA -0.271 3.891 4.170 -0.013 0.000 0.242 413 I C 2.686 178.672 176.117 -0.218 0.000 1.088 413 I CA 1.324 62.476 61.300 -0.247 0.000 1.357 413 I CB -0.357 37.353 38.000 -0.483 0.000 1.051 413 I HN 0.278 nan 8.210 nan 0.000 0.409 414 E N 1.197 121.302 120.200 -0.159 0.000 2.070 414 E HA -0.328 4.015 4.350 -0.013 0.000 0.197 414 E C 2.134 178.720 176.600 -0.023 0.000 1.004 414 E CA 1.778 58.139 56.400 -0.064 0.000 0.805 414 E CB -0.097 29.626 29.700 0.038 0.000 0.744 414 E HN 0.485 nan 8.360 nan 0.000 0.451 415 E N 0.181 120.377 120.200 -0.006 0.000 2.077 415 E HA -0.226 4.117 4.350 -0.013 0.000 0.193 415 E C 1.952 178.558 176.600 0.010 0.000 0.989 415 E CA 1.149 57.554 56.400 0.008 0.000 0.800 415 E CB 0.030 29.741 29.700 0.019 0.000 0.746 415 E HN 0.352 nan 8.360 nan 0.000 0.452 416 E N 0.122 120.333 120.200 0.019 0.000 2.110 416 E HA -0.155 4.188 4.350 -0.013 0.000 0.193 416 E C 2.176 178.808 176.600 0.054 0.000 0.988 416 E CA 0.812 57.247 56.400 0.059 0.000 0.804 416 E CB 0.047 29.829 29.700 0.136 0.000 0.745 416 E HN 0.344 nan 8.360 nan 0.000 0.458 417 L N -0.306 120.926 121.223 0.014 0.000 2.341 417 L HA 0.072 4.404 4.340 -0.013 0.000 0.214 417 L C 1.240 178.115 176.870 0.009 0.000 1.115 417 L CA 0.374 55.224 54.840 0.017 0.000 0.820 417 L CB -0.463 41.577 42.059 -0.032 0.000 0.944 417 L HN 0.198 nan 8.230 nan 0.000 0.452 418 G N -0.566 108.229 108.800 -0.009 0.000 2.760 418 G HA2 -0.246 3.706 3.960 -0.013 0.000 0.246 418 G HA3 -0.246 3.706 3.960 -0.013 0.000 0.246 418 G C 0.571 175.436 174.900 -0.057 0.000 1.359 418 G CA -0.192 44.883 45.100 -0.041 0.000 0.861 418 G HN 0.203 nan 8.290 nan 0.000 0.541 419 A N -1.597 121.137 122.820 -0.143 0.000 2.121 419 A HA 0.121 4.433 4.320 -0.013 0.000 0.218 419 A C 1.700 179.260 177.584 -0.041 0.000 1.154 419 A CA 2.257 54.213 52.037 -0.134 0.000 0.679 419 A CB -0.436 18.443 19.000 -0.201 0.000 0.795 419 A HN 0.833 nan 8.150 nan 0.000 0.458 420 H N -0.358 118.726 119.070 0.023 0.000 2.539 420 H HA 0.409 4.957 4.556 -0.013 0.000 0.269 420 H C 1.082 176.426 175.328 0.027 0.000 0.980 420 H CA -0.198 55.864 56.048 0.023 0.000 1.152 420 H CB -0.680 29.093 29.762 0.018 0.000 1.407 420 H HN 0.460 nan 8.280 nan 0.000 0.564 421 A N 2.265 125.155 122.820 0.118 0.000 2.546 421 A HA 0.064 4.376 4.320 -0.013 0.000 0.243 421 A C 0.541 178.186 177.584 0.103 0.000 1.063 421 A CA -0.156 51.930 52.037 0.082 0.000 0.757 421 A CB 0.301 19.327 19.000 0.044 0.000 0.991 421 A HN 0.037 nan 8.150 nan 0.000 0.503 422 K N 1.233 121.680 120.400 0.079 0.000 2.326 422 K HA 0.293 4.606 4.320 -0.013 0.000 0.275 422 K C -0.822 175.861 176.600 0.138 0.000 1.018 422 K CA 0.233 56.570 56.287 0.083 0.000 0.962 422 K CB 0.687 33.200 32.500 0.021 0.000 0.953 422 K HN 0.596 nan 8.250 nan 0.000 0.475 423 F N 0.234 120.197 119.950 0.021 0.000 2.532 423 F HA 0.536 5.055 4.527 -0.013 0.000 0.321 423 F C 0.407 176.230 175.800 0.039 0.000 1.089 423 F CA 0.500 58.526 58.000 0.043 0.000 0.926 423 F CB 1.571 40.610 39.000 0.066 0.000 1.168 423 F HN 0.802 nan 8.300 nan 0.000 0.459 424 G N 3.495 111.547 108.800 -1.246 0.000 2.685 424 G HA2 -0.143 3.810 3.960 -0.013 0.000 0.387 424 G HA3 -0.143 3.810 3.960 -0.013 0.000 0.387 424 G C -1.885 172.773 174.900 -0.403 0.000 1.324 424 G CA -0.507 43.886 45.100 -1.179 0.000 0.878 424 G HN 1.024 nan 8.290 nan 0.000 0.527 425 F N 2.465 122.165 119.950 -0.417 0.000 2.361 425 F HA 0.632 5.151 4.527 -0.013 0.000 0.364 425 F C -0.968 174.659 175.800 -0.288 0.000 1.117 425 F CA -2.218 55.524 58.000 -0.430 0.000 1.071 425 F CB 1.960 40.492 39.000 -0.779 0.000 1.188 425 F HN 0.196 nan 8.300 nan 0.000 0.464 426 P HA -0.171 nan 4.420 nan 0.000 0.216 426 P C 1.700 178.728 177.300 -0.453 0.000 1.154 426 P CA 2.171 64.983 63.100 -0.480 0.000 0.865 426 P CB 0.022 31.456 31.700 -0.444 0.000 0.789 427 G N -1.859 106.431 108.800 -0.850 0.000 2.499 427 G HA2 -0.220 3.733 3.960 -0.013 0.000 0.221 427 G HA3 -0.220 3.733 3.960 -0.013 0.000 0.221 427 G C 0.721 175.731 174.900 0.184 0.000 1.109 427 G CA 0.609 45.498 45.100 -0.352 0.000 0.749 427 G HN 0.257 nan 8.290 nan 0.000 0.568 428 W N 0.553 121.891 121.300 0.063 0.000 3.058 428 W HA 0.470 5.123 4.660 -0.012 0.000 0.306 428 W C 1.118 177.665 176.519 0.046 0.000 1.188 428 W CA -1.302 56.114 57.345 0.119 0.000 1.651 428 W CB -0.802 28.781 29.460 0.204 0.000 1.051 428 W HN -0.032 nan 8.180 nan 0.000 0.592 429 S N 0.000 115.817 115.700 0.195 0.000 2.498 429 S HA 0.000 4.462 4.470 -0.013 0.000 0.327 429 S CA 0.000 58.275 58.200 0.125 0.000 1.107 429 S CB 0.000 63.235 63.200 0.059 0.000 0.593 429 S HN 0.000 nan 8.310 nan 0.000 0.517