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 1rhh_1_D DATA FIRST_RESID 4 DATA SEQUENCE LLEQSGAEVK KPGSSVQVSc KASGGTFSMY GNWVRQAPGH GLEWMGGIPI DATA SEQUENCE FGTSNYAQKF RGRVTFTADQ ATSTAYMELR SDDTAVYYcA RDFGPDFDFW DATA SEQUENCE GQGTLVTVSS ASTKGPSVFP LAPSSKSTSG GTAALGcLVK DYFPEPVTVS DATA SEQUENCE WNSGALTSGV HTFPAVLQSS GLYSLSSVVT VPSSSLGTQT YIcNVNHKPS DATA SEQUENCE NTKVDKKVEP KSC 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.866 176.870 -0.007 0.000 1.165 4 L CA 0.000 54.786 54.840 -0.090 0.000 0.813 4 L CB 0.000 41.822 42.059 -0.395 0.000 0.961 5 L N 3.227 124.559 121.223 0.182 0.000 2.385 5 L HA 0.294 4.634 4.340 0.000 0.000 0.285 5 L C 0.183 177.147 176.870 0.156 0.000 1.125 5 L CA 0.250 55.208 54.840 0.196 0.000 0.890 5 L CB -0.059 42.238 42.059 0.397 0.000 1.251 5 L HN 0.413 nan 8.230 nan 0.000 0.445 6 E N 3.524 123.765 120.200 0.068 0.000 2.191 6 E HA 0.577 4.927 4.350 0.000 0.000 0.274 6 E C -1.107 175.509 176.600 0.026 0.000 0.948 6 E CA -0.666 55.763 56.400 0.049 0.000 0.802 6 E CB 1.173 30.890 29.700 0.028 0.000 1.137 6 E HN 0.542 nan 8.360 nan 0.000 0.397 7 Q N 1.332 121.150 119.800 0.029 0.000 2.378 7 Q HA 0.484 4.824 4.340 0.000 0.000 0.276 7 Q C -0.448 175.559 176.000 0.012 0.000 1.083 7 Q CA -1.307 54.511 55.803 0.025 0.000 0.856 7 Q CB 1.808 30.573 28.738 0.044 0.000 1.383 7 Q HN 0.817 nan 8.270 nan 0.000 0.458 8 S N -0.388 115.319 115.700 0.012 0.000 2.589 8 S HA 0.398 4.868 4.470 0.000 0.000 0.265 8 S C 0.490 175.083 174.600 -0.010 0.000 1.342 8 S CA -0.521 57.680 58.200 0.001 0.000 1.005 8 S CB 0.488 63.692 63.200 0.008 0.000 0.909 8 S HN 0.700 nan 8.310 nan 0.000 0.555 9 G N -0.155 108.630 108.800 -0.024 0.000 2.569 9 G HA2 0.515 4.475 3.960 0.000 0.000 0.249 9 G HA3 0.515 4.475 3.960 0.000 0.000 0.249 9 G C 0.268 175.135 174.900 -0.055 0.000 1.216 9 G CA -0.486 44.587 45.100 -0.044 0.000 0.845 9 G HN 1.192 nan 8.290 nan 0.000 0.568 10 A N 0.010 122.788 122.820 -0.070 0.000 2.492 10 A HA 0.511 4.831 4.320 0.000 0.000 0.236 10 A C 0.463 177.995 177.584 -0.088 0.000 1.078 10 A CA 0.673 52.664 52.037 -0.075 0.000 0.773 10 A CB 0.270 19.217 19.000 -0.089 0.000 1.023 10 A HN 0.906 nan 8.150 nan 0.000 0.504 11 E N 0.043 120.198 120.200 -0.075 0.000 2.380 11 E HA 0.426 4.776 4.350 0.000 0.000 0.281 11 E C -1.965 174.609 176.600 -0.043 0.000 0.999 11 E CA -0.679 55.682 56.400 -0.065 0.000 0.800 11 E CB 1.728 31.394 29.700 -0.058 0.000 1.228 11 E HN 0.751 nan 8.360 nan 0.000 0.436 12 V N 3.352 123.258 119.914 -0.013 0.000 2.481 12 V HA 0.589 4.709 4.120 0.000 0.000 0.286 12 V C -1.187 174.933 176.094 0.043 0.000 1.042 12 V CA -0.134 62.190 62.300 0.039 0.000 0.928 12 V CB 1.261 33.166 31.823 0.138 0.000 0.986 12 V HN 0.536 nan 8.190 nan 0.000 0.462 13 K N 5.469 125.897 120.400 0.045 0.000 2.378 13 K HA 0.510 4.830 4.320 0.000 0.000 0.252 13 K C -0.834 175.792 176.600 0.043 0.000 0.931 13 K CA -0.752 55.550 56.287 0.024 0.000 0.794 13 K CB 2.198 34.691 32.500 -0.013 0.000 1.181 13 K HN 0.662 nan 8.250 nan 0.000 0.425 14 K N 2.082 122.502 120.400 0.032 0.000 2.258 14 K HA 0.228 4.548 4.320 0.000 0.000 0.264 14 K C -2.350 174.263 176.600 0.022 0.000 1.007 14 K CA -1.606 54.701 56.287 0.034 0.000 0.941 14 K CB 0.008 32.522 32.500 0.022 0.000 0.966 14 K HN 0.175 nan 8.250 nan 0.000 0.480 15 P HA -0.057 nan 4.420 nan 0.000 0.265 15 P C 0.527 177.831 177.300 0.006 0.000 1.193 15 P CA 0.880 63.991 63.100 0.019 0.000 0.765 15 P CB 0.620 32.334 31.700 0.022 0.000 0.823 16 G N 1.652 110.452 108.800 -0.001 0.000 2.217 16 G HA2 -0.249 3.711 3.960 0.000 0.000 0.246 16 G HA3 -0.249 3.711 3.960 0.000 0.000 0.246 16 G C 0.554 175.441 174.900 -0.022 0.000 0.990 16 G CA 0.346 45.440 45.100 -0.011 0.000 0.627 16 G HN 0.766 nan 8.290 nan 0.000 0.522 17 S N -0.399 115.288 115.700 -0.022 0.000 2.652 17 S HA 0.788 5.258 4.470 0.000 0.000 0.267 17 S C 0.268 174.835 174.600 -0.055 0.000 1.201 17 S CA 0.628 58.807 58.200 -0.035 0.000 0.996 17 S CB 1.746 64.930 63.200 -0.028 0.000 1.054 17 S HN 0.938 nan 8.310 nan 0.000 0.561 18 S N -0.621 115.036 115.700 -0.072 0.000 2.542 18 S HA 0.720 5.190 4.470 0.000 0.000 0.293 18 S C -1.182 173.347 174.600 -0.120 0.000 1.089 18 S CA -0.696 57.441 58.200 -0.104 0.000 0.961 18 S CB 1.630 64.764 63.200 -0.111 0.000 1.062 18 S HN 0.839 nan 8.310 nan 0.000 0.483 19 V N 2.310 122.124 119.914 -0.167 0.000 2.735 19 V HA 0.555 4.675 4.120 0.000 0.000 0.310 19 V C -1.551 174.411 176.094 -0.219 0.000 1.061 19 V CA -0.469 61.721 62.300 -0.183 0.000 0.913 19 V CB 2.026 33.713 31.823 -0.227 0.000 1.005 19 V HN 0.920 nan 8.190 nan 0.000 0.428 20 Q N 4.045 123.748 119.800 -0.162 0.000 2.341 20 Q HA 0.595 4.935 4.340 0.000 0.000 0.268 20 Q C -1.414 174.537 176.000 -0.082 0.000 1.013 20 Q CA -0.581 55.144 55.803 -0.130 0.000 0.798 20 Q CB 2.351 31.060 28.738 -0.049 0.000 1.253 20 Q HN 0.644 nan 8.270 nan 0.000 0.457 21 V N 2.380 122.224 119.914 -0.118 0.000 2.398 21 V HA 0.384 4.504 4.120 0.000 0.000 0.286 21 V C 0.113 176.267 176.094 0.100 0.000 1.026 21 V CA -0.493 61.797 62.300 -0.017 0.000 0.868 21 V CB 1.448 33.264 31.823 -0.012 0.000 0.982 21 V HN 0.848 nan 8.190 nan 0.000 0.443 22 S N 3.389 119.125 115.700 0.060 0.000 2.638 22 S HA 0.685 5.155 4.470 0.000 0.000 0.298 22 S C -0.557 174.039 174.600 -0.007 0.000 1.111 22 S CA -0.715 57.413 58.200 -0.120 0.000 1.027 22 S CB 1.805 64.831 63.200 -0.290 0.000 1.064 22 S HN 0.879 nan 8.310 nan 0.000 0.525 23 c N 2.443 121.000 118.600 -0.071 0.000 2.679 23 c HA 0.589 5.159 4.570 0.000 0.000 0.354 23 c C -0.594 173.476 174.090 -0.034 0.000 1.067 23 c CA -0.583 55.733 56.329 -0.023 0.000 1.317 23 c CB -0.101 42.381 42.510 -0.048 0.000 1.843 23 c HN 1.091 nan 8.230 nan 0.000 0.459 24 K N 4.324 124.706 120.400 -0.030 0.000 2.227 24 K HA 0.688 5.008 4.320 0.000 0.000 0.280 24 K C 0.105 176.698 176.600 -0.011 0.000 1.041 24 K CA -0.096 56.181 56.287 -0.016 0.000 0.905 24 K CB 1.136 33.617 32.500 -0.031 0.000 1.068 24 K HN 0.840 nan 8.250 nan 0.000 0.470 25 A N 3.342 126.159 122.820 -0.005 0.000 2.362 25 A HA 0.213 4.533 4.320 0.000 0.000 0.276 25 A C 0.167 177.691 177.584 -0.099 0.000 1.153 25 A CA -0.312 51.699 52.037 -0.044 0.000 0.813 25 A CB 1.013 20.025 19.000 0.020 0.000 1.081 25 A HN 0.776 nan 8.150 nan 0.000 0.507 26 S N 1.303 116.929 115.700 -0.124 0.000 2.633 26 S HA 0.487 4.957 4.470 0.000 0.000 0.257 26 S C 1.571 176.095 174.600 -0.126 0.000 1.265 26 S CA 0.872 58.998 58.200 -0.123 0.000 0.980 26 S CB 0.236 63.349 63.200 -0.145 0.000 1.017 26 S HN 2.370 nan 8.310 nan 0.000 0.577 27 G N -0.107 108.629 108.800 -0.107 0.000 2.189 27 G HA2 -0.160 3.800 3.960 0.000 0.000 0.267 27 G HA3 -0.160 3.800 3.960 0.000 0.000 0.267 27 G C 1.129 175.975 174.900 -0.089 0.000 0.975 27 G CA 0.659 45.705 45.100 -0.090 0.000 0.644 27 G HN 2.061 nan 8.290 nan 0.000 0.537 28 G N -1.570 107.164 108.800 -0.111 0.000 2.323 28 G HA2 0.209 4.169 3.960 0.000 0.000 0.292 28 G HA3 0.209 4.169 3.960 0.000 0.000 0.292 28 G C 0.431 175.225 174.900 -0.176 0.000 1.040 28 G CA 1.831 46.850 45.100 -0.135 0.000 0.942 28 G HN 2.421 nan 8.290 nan 0.000 0.506 29 T N -2.807 111.620 114.554 -0.212 0.000 2.927 29 T HA 0.461 4.811 4.350 0.000 0.000 0.350 29 T C 0.445 175.060 174.700 -0.142 0.000 1.746 29 T CA -0.148 61.812 62.100 -0.234 0.000 1.081 29 T CB 0.302 69.114 68.868 -0.093 0.000 1.551 29 T HN 0.250 nan 8.240 nan 0.000 0.489 30 F N 2.184 122.160 119.950 0.043 0.000 2.416 30 F HA 0.300 4.827 4.527 0.000 0.000 0.296 30 F C 2.209 178.071 175.800 0.103 0.000 1.099 30 F CA 1.048 59.096 58.000 0.079 0.000 1.427 30 F CB -0.606 38.422 39.000 0.046 0.000 1.079 30 F HN 0.801 nan 8.300 nan 0.000 0.536 31 S N 0.003 115.808 115.700 0.175 0.000 3.938 31 S HA -0.314 4.156 4.470 0.000 0.000 0.624 31 S C 1.063 175.608 174.600 -0.092 0.000 2.186 31 S CA 1.637 59.840 58.200 0.004 0.000 4.144 31 S CB -1.054 62.112 63.200 -0.057 0.000 0.230 31 S HN 0.205 nan 8.310 nan 0.000 0.755 32 M N 0.645 120.075 119.600 -0.282 0.000 2.431 32 M HA 0.248 4.728 4.480 0.000 0.000 0.237 32 M C -0.300 175.886 176.300 -0.191 0.000 1.130 32 M CA 0.344 55.474 55.300 -0.284 0.000 1.002 32 M CB -0.762 31.690 32.600 -0.246 0.000 1.524 32 M HN 0.437 nan 8.290 nan 0.000 0.482 33 Y N 0.427 120.760 120.300 0.056 0.000 2.397 33 Y HA 0.458 5.008 4.550 0.000 0.000 0.335 33 Y C 1.459 177.391 175.900 0.053 0.000 1.213 33 Y CA -0.041 58.115 58.100 0.093 0.000 1.391 33 Y CB 0.193 38.689 38.460 0.060 0.000 1.293 33 Y HN 0.124 nan 8.280 nan 0.000 0.557 34 G N 0.818 109.779 108.800 0.270 0.000 2.890 34 G HA2 0.610 4.570 3.960 0.000 0.000 0.189 34 G HA3 0.610 4.570 3.960 0.000 0.000 0.189 34 G C -0.857 174.076 174.900 0.056 0.000 1.342 34 G CA -0.863 44.322 45.100 0.141 0.000 1.026 34 G HN 0.636 nan 8.290 nan 0.000 0.579 35 N N -1.886 116.486 118.700 -0.547 0.000 4.104 35 N HA 0.062 4.802 4.740 0.000 0.000 0.214 35 N C -2.054 173.055 175.510 -0.667 0.000 1.270 35 N CA -0.472 52.318 53.050 -0.432 0.000 0.894 35 N CB 1.383 39.625 38.487 -0.409 0.000 1.495 35 N HN 0.495 nan 8.380 nan 0.000 0.506 36 W N 1.582 122.724 121.300 -0.264 0.000 2.538 36 W HA 0.556 5.216 4.660 0.000 0.000 0.322 36 W C -0.847 175.583 176.519 -0.148 0.000 1.028 36 W CA -0.466 56.801 57.345 -0.131 0.000 1.228 36 W CB 1.846 31.323 29.460 0.030 0.000 1.356 36 W HN 0.081 nan 8.180 nan 0.000 0.452 37 V N 4.827 124.804 119.914 0.105 0.000 2.531 37 V HA 0.472 4.592 4.120 0.000 0.000 0.301 37 V C 0.092 176.325 176.094 0.232 0.000 1.034 37 V CA -0.933 61.484 62.300 0.194 0.000 0.865 37 V CB 1.931 33.915 31.823 0.268 0.000 0.995 37 V HN 0.576 nan 8.190 nan 0.000 0.424 38 R N 3.578 124.127 120.500 0.081 0.000 2.828 38 R HA 0.852 5.192 4.340 0.000 0.000 0.264 38 R C -0.859 175.450 176.300 0.014 0.000 1.022 38 R CA -0.882 55.124 56.100 -0.156 0.000 1.021 38 R CB 2.090 31.991 30.300 -0.664 0.000 1.163 38 R HN 0.653 nan 8.270 nan 0.000 0.494 39 Q N 1.592 121.362 119.800 -0.050 0.000 2.296 39 Q HA 0.416 4.756 4.340 0.000 0.000 0.254 39 Q C -1.615 174.395 176.000 0.017 0.000 0.936 39 Q CA -0.582 55.262 55.803 0.067 0.000 0.834 39 Q CB 2.179 31.036 28.738 0.198 0.000 1.340 39 Q HN 0.882 nan 8.270 nan 0.000 0.428 40 A N 4.919 127.768 122.820 0.048 0.000 2.462 40 A HA 0.458 4.778 4.320 0.000 0.000 0.243 40 A C -2.294 175.366 177.584 0.127 0.000 1.076 40 A CA -0.983 51.086 52.037 0.054 0.000 0.773 40 A CB -0.179 18.831 19.000 0.016 0.000 1.010 40 A HN 0.591 nan 8.150 nan 0.000 0.493 41 P HA 0.192 nan 4.420 nan 0.000 0.260 41 P C 0.990 178.395 177.300 0.176 0.000 1.185 41 P CA 2.075 65.240 63.100 0.109 0.000 0.763 41 P CB 0.429 32.174 31.700 0.076 0.000 0.776 42 G N 1.150 110.006 108.800 0.093 0.000 2.159 42 G HA2 -0.205 3.755 3.960 0.000 0.000 0.256 42 G HA3 -0.205 3.755 3.960 0.000 0.000 0.256 42 G C 0.292 175.062 174.900 -0.216 0.000 0.977 42 G CA -0.215 44.873 45.100 -0.019 0.000 0.652 42 G HN 0.643 nan 8.290 nan 0.000 0.531 43 H N -0.610 118.483 119.070 0.038 0.000 3.196 43 H HA 0.631 5.187 4.556 0.000 0.000 0.303 43 H C 1.070 176.428 175.328 0.049 0.000 1.605 43 H CA -0.160 55.913 56.048 0.042 0.000 1.351 43 H CB 1.015 30.804 29.762 0.046 0.000 1.860 43 H HN 0.332 nan 8.280 nan 0.000 0.697 44 G N 0.055 108.977 108.800 0.203 0.000 2.543 44 G HA2 0.453 4.413 3.960 0.000 0.000 0.290 44 G HA3 0.453 4.413 3.960 0.000 0.000 0.290 44 G C -0.478 174.515 174.900 0.154 0.000 1.310 44 G CA -0.596 44.589 45.100 0.140 0.000 1.025 44 G HN 0.282 nan 8.290 nan 0.000 0.502 45 L N -0.029 121.287 121.223 0.155 0.000 2.325 45 L HA 0.530 4.870 4.340 0.000 0.000 0.279 45 L C 0.064 177.079 176.870 0.242 0.000 1.054 45 L CA -0.530 54.435 54.840 0.209 0.000 0.804 45 L CB 1.558 43.753 42.059 0.226 0.000 1.200 45 L HN 0.789 nan 8.230 nan 0.000 0.436 46 E N 1.738 122.104 120.200 0.277 0.000 2.278 46 E HA 0.178 4.528 4.350 0.000 0.000 0.272 46 E C -1.675 175.162 176.600 0.396 0.000 0.890 46 E CA -0.889 55.708 56.400 0.328 0.000 0.770 46 E CB 1.236 31.115 29.700 0.298 0.000 1.212 46 E HN 0.502 nan 8.360 nan 0.000 0.415 47 W N 5.633 127.089 121.300 0.260 0.000 2.253 47 W HA 0.240 4.900 4.660 0.000 0.000 0.322 47 W C 0.168 176.869 176.519 0.303 0.000 1.342 47 W CA -0.126 57.365 57.345 0.244 0.000 1.218 47 W CB 0.990 30.602 29.460 0.254 0.000 1.205 47 W HN 0.756 nan 8.180 nan 0.000 0.551 48 M N 4.521 123.871 119.600 -0.416 0.000 2.657 48 M HA 0.357 4.837 4.480 0.000 0.000 0.262 48 M C 1.008 176.826 176.300 -0.803 0.000 1.213 48 M CA 1.045 56.063 55.300 -0.470 0.000 1.182 48 M CB 0.242 32.523 32.600 -0.532 0.000 1.303 48 M HN 0.604 nan 8.290 nan 0.000 0.501 49 G N -0.735 107.188 108.800 -1.463 0.000 2.343 49 G HA2 0.448 4.408 3.960 0.000 0.000 0.289 49 G HA3 0.448 4.408 3.960 0.000 0.000 0.289 49 G C -1.444 172.920 174.900 -0.895 0.000 1.295 49 G CA -0.435 43.861 45.100 -1.342 0.000 0.869 49 G HN 0.456 nan 8.290 nan 0.000 0.522 50 G N -1.498 106.740 108.800 -0.935 0.000 2.495 50 G HA2 0.749 4.709 3.960 0.000 0.000 0.294 50 G HA3 0.749 4.709 3.960 0.000 0.000 0.294 50 G C -1.043 173.640 174.900 -0.362 0.000 1.397 50 G CA 0.369 45.164 45.100 -0.508 0.000 0.790 50 G HN 1.592 nan 8.290 nan 0.000 0.486 51 I N -1.227 119.318 120.570 -0.041 0.000 3.710 51 I HA 0.696 4.866 4.170 0.000 0.000 0.293 51 I C -2.386 173.755 176.117 0.040 0.000 1.170 51 I CA -1.955 59.372 61.300 0.045 0.000 1.186 51 I CB 2.284 40.365 38.000 0.135 0.000 1.308 51 I HN 0.429 nan 8.210 nan 0.000 0.437 52 P HA 0.291 nan 4.420 nan 0.000 0.454 52 P C 0.979 178.223 177.300 -0.094 0.000 0.934 52 P CA 0.039 63.021 63.100 -0.197 0.000 2.042 52 P CB 0.886 32.250 31.700 -0.561 0.000 1.105 53 I N -0.507 119.960 120.570 -0.172 0.000 2.194 53 I HA -0.204 3.966 4.170 0.000 0.000 0.246 53 I C 1.282 177.259 176.117 -0.233 0.000 1.093 53 I CA 2.111 63.248 61.300 -0.271 0.000 1.355 53 I CB -0.570 37.103 38.000 -0.544 0.000 1.046 53 I HN -0.192 nan 8.210 nan 0.000 0.413 54 F N 1.055 121.023 119.950 0.031 0.000 2.754 54 F HA 0.390 4.917 4.527 0.000 0.000 0.297 54 F C 1.977 177.794 175.800 0.028 0.000 1.122 54 F CA 0.257 58.273 58.000 0.027 0.000 1.400 54 F CB -1.015 37.999 39.000 0.022 0.000 1.117 54 F HN 0.179 nan 8.300 nan 0.000 0.587 55 G N 1.175 110.072 108.800 0.161 0.000 2.221 55 G HA2 -0.266 3.694 3.960 0.000 0.000 0.265 55 G HA3 -0.266 3.694 3.960 0.000 0.000 0.265 55 G C 0.121 175.098 174.900 0.129 0.000 1.041 55 G CA 0.501 45.672 45.100 0.118 0.000 0.807 55 G HN 0.297 nan 8.290 nan 0.000 0.502 56 T N 0.690 115.336 114.554 0.155 0.000 2.794 56 T HA 0.722 5.072 4.350 0.000 0.000 0.280 56 T C 0.205 174.973 174.700 0.113 0.000 0.987 56 T CA 0.296 62.473 62.100 0.128 0.000 0.993 56 T CB 1.805 70.753 68.868 0.133 0.000 0.939 56 T HN 1.271 nan 8.240 nan 0.000 0.449 57 S N 2.668 118.431 115.700 0.105 0.000 2.541 57 S HA 0.841 5.311 4.470 0.000 0.000 0.271 57 S C -1.101 173.556 174.600 0.094 0.000 1.133 57 S CA -1.148 57.112 58.200 0.100 0.000 0.876 57 S CB 1.788 65.097 63.200 0.182 0.000 1.105 57 S HN 0.853 nan 8.310 nan 0.000 0.470 58 N N -0.643 118.093 118.700 0.061 0.000 3.106 58 N HA 0.773 5.513 4.740 0.000 0.000 0.253 58 N C -1.486 174.046 175.510 0.036 0.000 1.506 58 N CA -1.011 52.029 53.050 -0.017 0.000 0.876 58 N CB 0.452 38.947 38.487 0.014 0.000 1.452 58 N HN 0.870 nan 8.380 nan 0.000 0.542 59 Y N -3.598 116.813 120.300 0.185 0.000 2.764 59 Y HA 0.891 5.441 4.550 0.000 0.000 0.331 59 Y C -1.216 174.799 175.900 0.191 0.000 1.280 59 Y CA -1.959 56.149 58.100 0.014 0.000 1.065 59 Y CB 0.482 39.068 38.460 0.211 0.000 1.319 59 Y HN 0.796 nan 8.280 nan 0.000 0.453 60 A N 1.380 124.466 122.820 0.444 0.000 2.363 60 A HA 0.292 4.612 4.320 0.000 0.000 0.270 60 A C 0.852 178.735 177.584 0.498 0.000 1.121 60 A CA -0.553 51.800 52.037 0.526 0.000 0.800 60 A CB 0.624 19.950 19.000 0.542 0.000 1.052 60 A HN 0.795 nan 8.150 nan 0.000 0.493 61 Q N 1.220 121.217 119.800 0.330 0.000 2.308 61 Q HA -0.202 4.138 4.340 0.000 0.000 0.209 61 Q C 1.758 177.812 176.000 0.090 0.000 0.985 61 Q CA 1.795 57.747 55.803 0.249 0.000 0.881 61 Q CB -0.147 28.683 28.738 0.154 0.000 0.917 61 Q HN 0.908 nan 8.270 nan 0.000 0.443 62 K N -0.247 120.114 120.400 -0.066 0.000 2.211 62 K HA -0.132 4.188 4.320 0.000 0.000 0.204 62 K C 0.598 176.857 176.600 -0.568 0.000 1.047 62 K CA 0.985 57.035 56.287 -0.394 0.000 0.935 62 K CB 0.041 32.137 32.500 -0.673 0.000 0.728 62 K HN 0.078 nan 8.250 nan 0.000 0.452 63 F N 1.761 121.731 119.950 0.034 0.000 2.647 63 F HA 0.205 4.732 4.527 0.000 0.000 0.300 63 F C 0.063 175.709 175.800 -0.256 0.000 1.106 63 F CA -0.749 57.194 58.000 -0.095 0.000 1.313 63 F CB 0.069 39.000 39.000 -0.115 0.000 1.007 63 F HN -0.089 nan 8.300 nan 0.000 0.536 64 R N 0.166 120.643 120.500 -0.039 0.000 2.585 64 R HA 0.342 4.682 4.340 0.000 0.000 0.275 64 R C 1.119 177.352 176.300 -0.110 0.000 1.018 64 R CA 0.791 56.843 56.100 -0.080 0.000 1.072 64 R CB -0.025 30.367 30.300 0.154 0.000 0.953 64 R HN 0.406 nan 8.270 nan 0.000 0.419 65 G N 2.648 111.353 108.800 -0.158 0.000 2.184 65 G HA2 -0.339 3.621 3.960 0.000 0.000 0.264 65 G HA3 -0.339 3.621 3.960 0.000 0.000 0.264 65 G C 0.780 175.599 174.900 -0.135 0.000 0.975 65 G CA 0.590 45.627 45.100 -0.104 0.000 0.642 65 G HN 0.731 nan 8.290 nan 0.000 0.536 66 R N -0.958 119.427 120.500 -0.192 0.000 2.412 66 R HA 0.375 4.715 4.340 0.000 0.000 0.212 66 R C 0.849 176.986 176.300 -0.272 0.000 0.878 66 R CA 0.817 56.819 56.100 -0.164 0.000 1.022 66 R CB 0.887 31.155 30.300 -0.053 0.000 1.265 66 R HN 0.720 nan 8.270 nan 0.000 0.620 67 V N -0.559 119.105 119.914 -0.416 0.000 2.667 67 V HA 0.697 4.817 4.120 0.000 0.000 0.308 67 V C -0.506 175.198 176.094 -0.651 0.000 1.048 67 V CA -0.541 61.397 62.300 -0.604 0.000 0.928 67 V CB 2.053 33.449 31.823 -0.711 0.000 1.004 67 V HN -0.077 nan 8.190 nan 0.000 0.444 68 T N 4.020 118.093 114.554 -0.802 0.000 2.916 68 T HA 0.717 5.067 4.350 0.000 0.000 0.298 68 T C -1.215 172.980 174.700 -0.842 0.000 1.031 68 T CA -0.018 61.731 62.100 -0.585 0.000 0.993 68 T CB 1.268 69.939 68.868 -0.329 0.000 1.045 68 T HN 0.529 nan 8.240 nan 0.000 0.454 69 F N 1.451 121.319 119.950 -0.137 0.000 2.467 69 F HA 0.675 5.202 4.527 0.000 0.000 0.336 69 F C 0.769 176.542 175.800 -0.046 0.000 1.123 69 F CA -0.613 57.293 58.000 -0.158 0.000 0.964 69 F CB 2.215 41.178 39.000 -0.062 0.000 1.136 69 F HN 0.399 nan 8.300 nan 0.000 0.447 70 T N 1.786 116.424 114.554 0.139 0.000 2.901 70 T HA 0.901 5.251 4.350 0.000 0.000 0.293 70 T C -1.254 173.592 174.700 0.245 0.000 1.084 70 T CA -0.869 61.314 62.100 0.139 0.000 1.008 70 T CB 2.089 70.978 68.868 0.034 0.000 1.170 70 T HN 0.722 nan 8.240 nan 0.000 0.509 71 A N 1.286 124.222 122.820 0.193 0.000 2.517 71 A HA 0.674 4.994 4.320 0.000 0.000 0.297 71 A C -1.804 175.972 177.584 0.319 0.000 1.050 71 A CA -0.685 51.472 52.037 0.200 0.000 0.694 71 A CB 1.656 20.514 19.000 -0.236 0.000 1.277 71 A HN 0.748 nan 8.150 nan 0.000 0.400 72 D N 1.128 121.855 120.400 0.546 0.000 2.440 72 D HA 0.359 4.999 4.640 0.000 0.000 0.239 72 D C 0.871 177.442 176.300 0.451 0.000 1.084 72 D CA -0.228 54.026 54.000 0.424 0.000 0.843 72 D CB 1.542 42.547 40.800 0.341 0.000 1.097 72 D HN 0.522 nan 8.370 nan 0.000 0.531 73 Q N 3.139 123.156 119.800 0.362 0.000 2.167 73 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 73 Q C 1.607 177.591 176.000 -0.028 0.000 0.970 73 Q CA 1.423 57.318 55.803 0.154 0.000 0.855 73 Q CB 0.086 28.923 28.738 0.166 0.000 0.911 73 Q HN 0.639 nan 8.270 nan 0.000 0.438 74 A N 0.080 122.922 122.820 0.036 0.000 1.972 74 A HA -0.148 4.172 4.320 0.000 0.000 0.219 74 A C 1.976 179.547 177.584 -0.022 0.000 1.169 74 A CA 1.869 53.909 52.037 0.005 0.000 0.635 74 A CB -0.489 18.530 19.000 0.031 0.000 0.810 74 A HN 0.574 nan 8.150 nan 0.000 0.446 75 T N -5.347 109.207 114.554 0.000 0.000 3.044 75 T HA 0.307 4.657 4.350 0.000 0.000 0.260 75 T C 0.537 175.179 174.700 -0.096 0.000 1.019 75 T CA 0.753 62.847 62.100 -0.011 0.000 0.921 75 T CB -0.042 68.873 68.868 0.077 0.000 1.053 75 T HN 0.516 nan 8.240 nan 0.000 0.533 76 S N 0.970 116.494 115.700 -0.293 0.000 3.533 76 S HA -0.145 4.325 4.470 0.000 0.000 0.347 76 S C 0.177 174.681 174.600 -0.161 0.000 1.101 76 S CA 0.949 58.720 58.200 -0.714 0.000 1.009 76 S CB -2.151 60.751 63.200 -0.496 0.000 0.916 76 S HN 0.817 nan 8.310 nan 0.000 0.496 77 T N 1.596 116.272 114.554 0.203 0.000 2.792 77 T HA 0.694 5.044 4.350 0.000 0.000 0.280 77 T C 0.133 175.024 174.700 0.318 0.000 0.990 77 T CA 0.109 62.327 62.100 0.196 0.000 0.960 77 T CB 1.760 70.619 68.868 -0.015 0.000 0.939 77 T HN 0.511 nan 8.240 nan 0.000 0.439 78 A N 3.197 126.124 122.820 0.179 0.000 2.312 78 A HA 0.847 5.168 4.320 0.000 0.000 0.328 78 A C -1.419 176.270 177.584 0.176 0.000 1.158 78 A CA -0.574 51.623 52.037 0.265 0.000 0.821 78 A CB 0.550 19.718 19.000 0.279 0.000 1.170 78 A HN 0.788 nan 8.150 nan 0.000 0.490 79 Y N -0.230 120.261 120.300 0.319 0.000 2.545 79 Y HA 0.685 5.235 4.550 0.000 0.000 0.348 79 Y C -0.083 175.544 175.900 -0.454 0.000 1.002 79 Y CA -0.793 57.340 58.100 0.057 0.000 1.039 79 Y CB 2.317 40.761 38.460 -0.026 0.000 1.271 79 Y HN 0.724 nan 8.280 nan 0.000 0.467 80 M N 2.377 121.618 119.600 -0.598 0.000 2.267 80 M HA 0.437 4.917 4.480 0.000 0.000 0.289 80 M C -1.651 174.256 176.300 -0.655 0.000 1.043 80 M CA -0.313 54.362 55.300 -1.042 0.000 0.928 80 M CB 2.117 33.627 32.600 -1.816 0.000 1.613 80 M HN 0.895 nan 8.290 nan 0.000 0.450 81 E N 4.636 124.469 120.200 -0.612 0.000 2.235 81 E HA 0.840 5.190 4.350 0.000 0.000 0.265 81 E C -1.918 174.401 176.600 -0.468 0.000 0.940 81 E CA -0.689 55.449 56.400 -0.435 0.000 0.819 81 E CB 1.909 31.415 29.700 -0.323 0.000 1.206 81 E HN 0.816 nan 8.360 nan 0.000 0.409 82 L N 1.921 123.132 121.223 -0.020 0.000 2.643 82 L HA 0.485 4.825 4.340 0.000 0.000 0.256 82 L C -0.792 176.090 176.870 0.019 0.000 0.931 82 L CA -0.922 53.919 54.840 0.002 0.000 0.895 82 L CB 1.960 44.012 42.059 -0.012 0.000 1.430 82 L HN 0.518 nan 8.230 nan 0.000 0.419 83 R N -0.006 120.518 120.500 0.039 0.000 2.888 83 R HA 0.445 4.785 4.340 0.000 0.000 0.264 83 R C 0.935 177.268 176.300 0.056 0.000 1.045 83 R CA -0.068 56.057 56.100 0.041 0.000 0.962 83 R CB 1.850 32.172 30.300 0.036 0.000 1.210 83 R HN 0.789 nan 8.270 nan 0.000 0.479 84 S N 0.203 115.934 115.700 0.052 0.000 2.392 84 S HA -0.214 4.256 4.470 0.000 0.000 0.232 84 S C 1.046 175.685 174.600 0.066 0.000 1.041 84 S CA 1.957 60.194 58.200 0.062 0.000 1.026 84 S CB -0.351 62.881 63.200 0.053 0.000 0.845 84 S HN 0.732 nan 8.310 nan 0.000 0.465 85 D N 0.840 121.274 120.400 0.057 0.000 2.352 85 D HA -0.019 4.622 4.640 0.000 0.000 0.232 85 D C 0.459 176.812 176.300 0.089 0.000 1.055 85 D CA 0.306 54.340 54.000 0.056 0.000 0.891 85 D CB -0.426 40.396 40.800 0.036 0.000 0.897 85 D HN 0.369 nan 8.370 nan 0.000 0.529 86 D N 0.201 120.670 120.400 0.115 0.000 2.349 86 D HA -0.000 4.640 4.640 0.000 0.000 0.214 86 D C 0.010 176.437 176.300 0.211 0.000 1.063 86 D CA 0.220 54.330 54.000 0.182 0.000 0.847 86 D CB 0.382 41.283 40.800 0.168 0.000 0.933 86 D HN 0.080 nan 8.370 nan 0.000 0.513 87 T N 1.581 116.219 114.554 0.139 0.000 2.817 87 T HA 0.439 4.789 4.350 0.000 0.000 0.295 87 T C 0.203 174.962 174.700 0.098 0.000 0.958 87 T CA 0.088 62.266 62.100 0.130 0.000 1.157 87 T CB 0.871 69.797 68.868 0.096 0.000 0.898 87 T HN 0.142 nan 8.240 nan 0.000 0.536 88 A N 3.167 126.055 122.820 0.112 0.000 2.490 88 A HA 0.590 4.910 4.320 0.000 0.000 0.292 88 A C -1.257 176.293 177.584 -0.056 0.000 1.047 88 A CA -0.786 51.222 52.037 -0.047 0.000 0.632 88 A CB 0.777 19.624 19.000 -0.255 0.000 1.323 88 A HN 0.539 nan 8.150 nan 0.000 0.448 89 V N 1.254 121.062 119.914 -0.176 0.000 2.383 89 V HA 0.406 4.526 4.120 0.000 0.000 0.275 89 V C -1.200 174.671 176.094 -0.372 0.000 1.036 89 V CA -0.007 62.153 62.300 -0.234 0.000 0.889 89 V CB 0.434 32.045 31.823 -0.352 0.000 0.985 89 V HN 0.625 nan 8.190 nan 0.000 0.459 90 Y N 4.824 125.001 120.300 -0.206 0.000 2.367 90 Y HA 0.519 5.069 4.550 0.000 0.000 0.342 90 Y C -0.171 175.672 175.900 -0.095 0.000 0.979 90 Y CA -0.537 57.527 58.100 -0.060 0.000 1.161 90 Y CB 0.765 39.248 38.460 0.039 0.000 1.155 90 Y HN 0.518 nan 8.280 nan 0.000 0.503 91 Y N 1.527 121.940 120.300 0.189 0.000 2.361 91 Y HA 0.400 4.950 4.550 0.000 0.000 0.332 91 Y C 0.135 175.967 175.900 -0.114 0.000 1.101 91 Y CA -1.072 57.096 58.100 0.114 0.000 1.137 91 Y CB 1.280 39.900 38.460 0.267 0.000 1.207 91 Y HN 0.582 nan 8.280 nan 0.000 0.463 92 c N 3.549 122.117 118.600 -0.054 0.000 2.307 92 c HA 0.888 5.458 4.570 0.000 0.000 0.340 92 c C -0.127 173.665 174.090 -0.496 0.000 1.275 92 c CA -0.416 55.614 56.329 -0.498 0.000 1.811 92 c CB -1.534 40.754 42.510 -0.369 0.000 2.372 92 c HN 0.833 nan 8.230 nan 0.000 0.531 93 A N 6.790 129.125 122.820 -0.809 0.000 2.353 93 A HA 0.703 5.023 4.320 0.000 0.000 0.299 93 A C -0.473 176.691 177.584 -0.700 0.000 1.089 93 A CA -0.544 50.859 52.037 -1.057 0.000 0.736 93 A CB 0.708 18.536 19.000 -1.952 0.000 1.195 93 A HN 0.949 nan 8.150 nan 0.000 0.447 94 R N 1.623 121.910 120.500 -0.354 0.000 2.404 94 R HA 0.492 4.832 4.340 0.000 0.000 0.291 94 R C -1.020 175.388 176.300 0.180 0.000 1.025 94 R CA -0.200 55.840 56.100 -0.101 0.000 0.991 94 R CB 0.871 31.096 30.300 -0.125 0.000 1.053 94 R HN 0.920 nan 8.270 nan 0.000 0.479 95 D N 2.313 122.907 120.400 0.324 0.000 2.566 95 D HA 0.527 5.167 4.640 0.000 0.000 0.254 95 D C -0.958 175.758 176.300 0.694 0.000 1.090 95 D CA -0.540 53.765 54.000 0.508 0.000 1.034 95 D CB 1.071 42.102 40.800 0.385 0.000 1.434 95 D HN 0.313 nan 8.370 nan 0.000 0.509 96 F N -3.148 116.928 119.950 0.210 0.000 2.770 96 F HA 0.756 5.283 4.527 0.000 0.000 0.313 96 F C -1.125 174.721 175.800 0.077 0.000 1.154 96 F CA -1.325 56.764 58.000 0.149 0.000 0.923 96 F CB 1.352 40.452 39.000 0.166 0.000 1.301 96 F HN 0.590 nan 8.300 nan 0.000 0.449 97 G N 1.234 109.998 108.800 -0.061 0.000 2.737 97 G HA2 0.646 4.606 3.960 0.000 0.000 0.290 97 G HA3 0.646 4.606 3.960 0.000 0.000 0.290 97 G C -3.449 171.401 174.900 -0.083 0.000 1.482 97 G CA -1.861 43.137 45.100 -0.170 0.000 1.017 97 G HN 0.423 nan 8.290 nan 0.000 0.529 98 P HA 0.287 nan 4.420 nan 0.000 0.273 98 P C -0.424 176.855 177.300 -0.035 0.000 1.428 98 P CA -0.158 62.918 63.100 -0.041 0.000 0.995 98 P CB 1.234 32.906 31.700 -0.047 0.000 1.286 99 D N 1.290 121.686 120.400 -0.007 0.000 2.486 99 D HA 0.074 4.714 4.640 0.000 0.000 0.243 99 D C -0.113 176.188 176.300 0.003 0.000 1.146 99 D CA 0.339 54.332 54.000 -0.010 0.000 0.821 99 D CB 0.343 41.136 40.800 -0.013 0.000 1.201 99 D HN 0.243 nan 8.370 nan 0.000 0.525 100 F N 3.297 123.274 119.950 0.045 0.000 2.371 100 F HA 0.193 4.720 4.527 0.000 0.000 0.363 100 F C 1.522 177.401 175.800 0.132 0.000 1.122 100 F CA -1.391 56.581 58.000 -0.046 0.000 1.129 100 F CB 0.796 39.497 39.000 -0.498 0.000 1.173 100 F HN -0.225 nan 8.300 nan 0.000 0.489 101 D N 1.640 122.244 120.400 0.341 0.000 2.347 101 D HA -0.064 4.576 4.640 0.000 0.000 0.213 101 D C -0.141 176.373 176.300 0.357 0.000 0.985 101 D CA 0.570 54.773 54.000 0.338 0.000 0.879 101 D CB 0.119 41.128 40.800 0.348 0.000 0.919 101 D HN 0.303 nan 8.370 nan 0.000 0.526 102 F N 0.127 120.132 119.950 0.091 0.000 2.574 102 F HA 0.436 4.963 4.527 0.000 0.000 0.313 102 F C -1.898 173.901 175.800 -0.001 0.000 1.130 102 F CA -1.161 56.883 58.000 0.074 0.000 0.936 102 F CB 1.381 40.332 39.000 -0.081 0.000 1.219 102 F HN -0.295 nan 8.300 nan 0.000 0.445 103 W N 4.251 125.136 121.300 -0.690 0.000 2.666 103 W HA 0.682 5.342 4.660 0.000 0.000 0.334 103 W C 0.345 176.564 176.519 -0.500 0.000 1.051 103 W CA -1.022 56.050 57.345 -0.456 0.000 1.224 103 W CB 1.644 30.869 29.460 -0.391 0.000 1.405 103 W HN 0.806 nan 8.180 nan 0.000 0.513 104 G N 0.848 109.665 108.800 0.029 0.000 2.651 104 G HA2 0.202 4.162 3.960 0.000 0.000 0.260 104 G HA3 0.202 4.162 3.960 0.000 0.000 0.260 104 G C 0.616 175.625 174.900 0.181 0.000 1.216 104 G CA -0.469 44.678 45.100 0.079 0.000 0.913 104 G HN 0.672 nan 8.290 nan 0.000 0.535 105 Q N -0.584 119.298 119.800 0.136 0.000 2.435 105 Q HA 0.324 4.664 4.340 0.000 0.000 0.207 105 Q C 0.967 177.076 176.000 0.181 0.000 0.956 105 Q CA 0.499 56.395 55.803 0.154 0.000 0.917 105 Q CB -0.089 28.693 28.738 0.074 0.000 0.997 105 Q HN 1.466 nan 8.270 nan 0.000 0.497 106 G N -0.144 108.725 108.800 0.116 0.000 2.675 106 G HA2 -0.130 3.830 3.960 0.000 0.000 0.686 106 G HA3 -0.130 3.830 3.960 0.000 0.000 0.686 106 G C -0.775 174.057 174.900 -0.112 0.000 1.215 106 G CA -0.352 44.634 45.100 -0.191 0.000 0.777 106 G HN 0.136 nan 8.290 nan 0.000 0.638 107 T N 1.592 116.086 114.554 -0.100 0.000 2.864 107 T HA 0.482 4.832 4.350 0.000 0.000 0.299 107 T C -0.077 174.627 174.700 0.008 0.000 1.011 107 T CA -0.423 61.663 62.100 -0.022 0.000 0.975 107 T CB 1.443 70.326 68.868 0.026 0.000 0.962 107 T HN 1.114 nan 8.240 nan 0.000 0.448 108 L N 5.793 127.001 121.223 -0.025 0.000 2.325 108 L HA 0.517 4.857 4.340 0.000 0.000 0.284 108 L C -0.669 176.213 176.870 0.020 0.000 1.089 108 L CA -0.024 54.815 54.840 -0.001 0.000 0.836 108 L CB 0.293 42.324 42.059 -0.046 0.000 1.184 108 L HN 0.404 nan 8.230 nan 0.000 0.444 109 V N 4.776 124.750 119.914 0.100 0.000 2.350 109 V HA 0.393 4.513 4.120 0.000 0.000 0.276 109 V C 0.259 176.394 176.094 0.068 0.000 1.028 109 V CA -0.423 61.907 62.300 0.050 0.000 0.860 109 V CB 1.309 33.127 31.823 -0.007 0.000 0.990 109 V HN 0.829 nan 8.190 nan 0.000 0.453 110 T N 4.891 119.458 114.554 0.021 0.000 2.743 110 T HA 0.401 4.751 4.350 0.000 0.000 0.292 110 T C -0.104 174.640 174.700 0.073 0.000 0.972 110 T CA -0.307 61.816 62.100 0.038 0.000 0.967 110 T CB 1.288 70.136 68.868 -0.034 0.000 0.926 110 T HN 0.324 nan 8.240 nan 0.000 0.459 111 V N 3.905 123.875 119.914 0.094 0.000 2.368 111 V HA 0.642 4.762 4.120 0.000 0.000 0.266 111 V C 0.326 176.495 176.094 0.124 0.000 1.045 111 V CA -0.167 62.187 62.300 0.091 0.000 0.899 111 V CB 0.648 32.516 31.823 0.075 0.000 1.006 111 V HN 0.941 nan 8.190 nan 0.000 0.470 112 S N 2.968 118.754 115.700 0.143 0.000 2.567 112 S HA 0.382 4.852 4.470 0.000 0.000 0.270 112 S C 0.644 175.317 174.600 0.123 0.000 1.152 112 S CA 0.109 58.407 58.200 0.164 0.000 0.835 112 S CB 2.116 65.505 63.200 0.316 0.000 1.115 112 S HN 0.840 nan 8.310 nan 0.000 0.459 113 S N 1.476 117.218 115.700 0.070 0.000 2.575 113 S HA 0.487 4.957 4.470 0.000 0.000 0.215 113 S C 0.776 175.379 174.600 0.005 0.000 0.966 113 S CA 0.204 58.424 58.200 0.034 0.000 0.911 113 S CB -0.163 63.044 63.200 0.011 0.000 0.780 113 S HN 1.135 nan 8.310 nan 0.000 0.514 114 A N 2.496 125.303 122.820 -0.022 0.000 2.371 114 A HA 0.608 4.928 4.320 0.000 0.000 0.257 114 A C 0.678 178.228 177.584 -0.056 0.000 1.089 114 A CA -0.231 51.691 52.037 -0.190 0.000 0.794 114 A CB 0.209 18.829 19.000 -0.633 0.000 1.029 114 A HN 0.653 nan 8.150 nan 0.000 0.488 115 S N 1.462 117.114 115.700 -0.081 0.000 2.601 115 S HA 0.474 4.944 4.470 0.000 0.000 0.271 115 S C 0.245 174.962 174.600 0.196 0.000 1.305 115 S CA -0.281 57.952 58.200 0.056 0.000 1.022 115 S CB 0.605 63.819 63.200 0.023 0.000 0.940 115 S HN 0.695 nan 8.310 nan 0.000 0.525 116 T N 2.457 117.162 114.554 0.253 0.000 2.907 116 T HA 0.466 4.816 4.350 0.000 0.000 0.298 116 T C -0.095 174.768 174.700 0.272 0.000 1.017 116 T CA -0.198 62.104 62.100 0.335 0.000 1.118 116 T CB 0.464 69.458 68.868 0.210 0.000 0.948 116 T HN 0.690 nan 8.240 nan 0.000 0.531 117 K N 1.679 122.295 120.400 0.359 0.000 2.535 117 K HA 0.564 4.884 4.320 0.000 0.000 0.250 117 K C -0.060 176.721 176.600 0.302 0.000 0.948 117 K CA -0.537 55.907 56.287 0.262 0.000 0.796 117 K CB 1.308 33.924 32.500 0.194 0.000 1.216 117 K HN 0.664 nan 8.250 nan 0.000 0.432 118 G N 4.073 113.009 108.800 0.227 0.000 2.569 118 G HA2 0.401 4.361 3.960 0.000 0.000 0.249 118 G HA3 0.401 4.361 3.960 0.000 0.000 0.249 118 G C -2.341 172.602 174.900 0.071 0.000 1.216 118 G CA -1.010 44.213 45.100 0.205 0.000 0.845 118 G HN 0.572 nan 8.290 nan 0.000 0.568 119 P HA 0.312 nan 4.420 nan 0.000 0.283 119 P C -0.526 176.726 177.300 -0.081 0.000 1.271 119 P CA -0.496 62.595 63.100 -0.015 0.000 0.841 119 P CB 1.812 33.469 31.700 -0.071 0.000 1.122 120 S N -0.354 115.260 115.700 -0.142 0.000 2.454 120 S HA 0.518 4.988 4.470 0.000 0.000 0.306 120 S C -0.276 174.008 174.600 -0.526 0.000 1.100 120 S CA -0.732 57.262 58.200 -0.343 0.000 1.087 120 S CB 0.766 63.726 63.200 -0.400 0.000 1.019 120 S HN 0.210 nan 8.310 nan 0.000 0.480 121 V N 3.772 123.375 119.914 -0.518 0.000 2.370 121 V HA 0.534 4.654 4.120 0.000 0.000 0.283 121 V C -1.100 174.727 176.094 -0.444 0.000 1.023 121 V CA -0.541 61.524 62.300 -0.392 0.000 0.857 121 V CB 0.181 31.884 31.823 -0.199 0.000 0.985 121 V HN 0.826 nan 8.190 nan 0.000 0.443 122 F N 6.194 126.170 119.950 0.043 0.000 2.480 122 F HA 0.654 5.181 4.527 0.000 0.000 0.329 122 F C -2.062 173.778 175.800 0.066 0.000 1.091 122 F CA -2.892 55.138 58.000 0.050 0.000 0.972 122 F CB 1.938 40.968 39.000 0.050 0.000 1.150 122 F HN 0.286 nan 8.300 nan 0.000 0.467 123 P HA 0.290 nan 4.420 nan 0.000 0.281 123 P C -0.878 176.537 177.300 0.191 0.000 1.249 123 P CA -0.280 62.944 63.100 0.208 0.000 0.810 123 P CB 1.687 33.491 31.700 0.173 0.000 1.008 124 L N 1.770 123.105 121.223 0.188 0.000 2.426 124 L HA 0.386 4.726 4.340 0.000 0.000 0.255 124 L C 0.745 177.688 176.870 0.121 0.000 1.080 124 L CA -0.831 54.096 54.840 0.145 0.000 0.960 124 L CB 0.515 42.668 42.059 0.157 0.000 1.326 124 L HN 0.392 nan 8.230 nan 0.000 0.441 125 A N 4.372 127.253 122.820 0.103 0.000 2.520 125 A HA 0.370 4.690 4.320 0.000 0.000 0.245 125 A C -2.062 175.557 177.584 0.058 0.000 1.072 125 A CA -0.715 51.374 52.037 0.087 0.000 0.761 125 A CB -0.450 18.596 19.000 0.077 0.000 1.004 125 A HN 0.340 nan 8.150 nan 0.000 0.499 126 P HA 0.288 nan 4.420 nan 0.000 0.275 126 P C -0.222 177.094 177.300 0.027 0.000 1.228 126 P CA 0.147 63.260 63.100 0.022 0.000 0.786 126 P CB 1.281 32.984 31.700 0.005 0.000 0.927 127 S N -0.141 115.569 115.700 0.018 0.000 2.757 127 S HA 0.250 4.720 4.470 0.000 0.000 0.285 127 S C 1.054 175.661 174.600 0.011 0.000 1.196 127 S CA 0.061 58.271 58.200 0.018 0.000 0.856 127 S CB 0.232 63.443 63.200 0.019 0.000 1.212 127 S HN 0.380 nan 8.310 nan 0.000 0.516 128 S N 0.322 116.029 115.700 0.011 0.000 2.500 128 S HA 0.008 4.478 4.470 0.000 0.000 0.239 128 S C 1.011 175.614 174.600 0.005 0.000 0.989 128 S CA 0.563 58.767 58.200 0.008 0.000 0.951 128 S CB -0.499 62.706 63.200 0.008 0.000 0.759 128 S HN 0.579 nan 8.310 nan 0.000 0.523 129 K N 1.566 121.970 120.400 0.006 0.000 2.358 129 K HA 0.217 4.537 4.320 0.000 0.000 0.197 129 K C 0.947 177.549 176.600 0.004 0.000 1.025 129 K CA 0.578 56.867 56.287 0.004 0.000 1.104 129 K CB 0.493 32.995 32.500 0.004 0.000 0.855 129 K HN 0.581 nan 8.250 nan 0.000 0.531 130 S N -0.051 115.651 115.700 0.003 0.000 2.751 130 S HA 0.128 4.598 4.470 0.000 0.000 0.247 130 S C 0.179 174.775 174.600 -0.007 0.000 1.103 130 S CA -0.692 57.508 58.200 0.001 0.000 1.090 130 S CB -0.110 63.093 63.200 0.003 0.000 0.928 130 S HN 0.122 nan 8.310 nan 0.000 0.502 131 T N -1.582 112.969 114.554 -0.005 0.000 2.924 131 T HA 0.776 5.126 4.350 0.000 0.000 0.291 131 T C -0.531 174.165 174.700 -0.006 0.000 1.045 131 T CA -0.825 61.270 62.100 -0.008 0.000 1.015 131 T CB 1.869 70.735 68.868 -0.004 0.000 1.103 131 T HN 0.161 nan 8.240 nan 0.000 0.496 132 S N 0.654 116.349 115.700 -0.008 0.000 2.511 132 S HA 0.586 5.056 4.470 0.000 0.000 0.233 132 S C 0.604 175.200 174.600 -0.006 0.000 1.104 132 S CA 0.422 58.618 58.200 -0.006 0.000 1.129 132 S CB -0.251 62.946 63.200 -0.005 0.000 1.159 132 S HN 1.977 nan 8.310 nan 0.000 0.451 133 G N 3.916 112.713 108.800 -0.004 0.000 2.556 133 G HA2 -0.248 3.712 3.960 0.000 0.000 0.283 133 G HA3 -0.248 3.712 3.960 0.000 0.000 0.283 133 G C 0.889 175.786 174.900 -0.004 0.000 1.177 133 G CA 0.243 45.341 45.100 -0.003 0.000 0.978 133 G HN 1.629 nan 8.290 nan 0.000 0.554 134 G N 0.474 109.271 108.800 -0.004 0.000 3.026 134 G HA2 0.475 4.435 3.960 0.000 0.000 0.208 134 G HA3 0.475 4.435 3.960 0.000 0.000 0.208 134 G C 0.802 175.697 174.900 -0.009 0.000 1.169 134 G CA 1.989 47.086 45.100 -0.004 0.000 0.788 134 G HN 1.798 nan 8.290 nan 0.000 0.533 135 T N -2.648 111.897 114.554 -0.015 0.000 2.885 135 T HA 0.762 5.112 4.350 0.000 0.000 0.285 135 T C -0.502 174.178 174.700 -0.033 0.000 1.019 135 T CA -0.422 61.661 62.100 -0.028 0.000 1.010 135 T CB 2.520 71.368 68.868 -0.033 0.000 1.022 135 T HN 0.388 nan 8.240 nan 0.000 0.466 136 A N 1.357 124.144 122.820 -0.055 0.000 2.374 136 A HA 0.931 5.251 4.320 0.000 0.000 0.317 136 A C -0.152 177.371 177.584 -0.102 0.000 1.094 136 A CA -0.899 51.102 52.037 -0.061 0.000 0.765 136 A CB 1.283 20.253 19.000 -0.050 0.000 1.268 136 A HN 1.517 nan 8.150 nan 0.000 0.438 137 A N 1.513 124.285 122.820 -0.079 0.000 2.337 137 A HA 0.843 5.163 4.320 0.000 0.000 0.329 137 A C -0.415 177.112 177.584 -0.095 0.000 1.146 137 A CA -0.451 51.529 52.037 -0.094 0.000 0.800 137 A CB 0.402 19.381 19.000 -0.035 0.000 1.220 137 A HN 1.862 nan 8.150 nan 0.000 0.472 138 L N -0.573 120.559 121.223 -0.151 0.000 2.600 138 L HA 1.053 5.393 4.340 0.000 0.000 0.257 138 L C -0.113 176.706 176.870 -0.086 0.000 1.048 138 L CA -0.558 54.223 54.840 -0.098 0.000 0.869 138 L CB 1.585 43.562 42.059 -0.137 0.000 1.482 138 L HN 1.258 nan 8.230 nan 0.000 0.408 139 G N -0.762 108.120 108.800 0.136 0.000 2.428 139 G HA2 0.524 4.484 3.960 0.000 0.000 0.305 139 G HA3 0.524 4.484 3.960 0.000 0.000 0.305 139 G C -2.101 173.094 174.900 0.491 0.000 1.260 139 G CA -0.359 44.979 45.100 0.398 0.000 0.853 139 G HN 0.793 nan 8.290 nan 0.000 0.480 140 c N -0.516 118.352 118.600 0.445 0.000 2.547 140 c HA 0.725 5.295 4.570 0.000 0.000 0.313 140 c C -0.587 173.631 174.090 0.214 0.000 1.191 140 c CA -0.553 55.925 56.329 0.247 0.000 1.474 140 c CB 0.882 43.434 42.510 0.068 0.000 2.081 140 c HN 0.781 nan 8.230 nan 0.000 0.476 141 L N 4.362 125.706 121.223 0.203 0.000 2.265 141 L HA 0.679 5.019 4.340 0.000 0.000 0.289 141 L C -0.622 176.341 176.870 0.155 0.000 1.033 141 L CA 0.193 55.161 54.840 0.214 0.000 0.814 141 L CB 1.009 43.233 42.059 0.275 0.000 1.203 141 L HN 0.515 nan 8.230 nan 0.000 0.423 142 V N 6.398 126.398 119.914 0.143 0.000 2.311 142 V HA 0.487 4.607 4.120 0.000 0.000 0.275 142 V C -0.028 176.199 176.094 0.222 0.000 1.022 142 V CA -0.605 61.757 62.300 0.104 0.000 0.830 142 V CB 0.664 32.524 31.823 0.063 0.000 1.012 142 V HN 0.852 nan 8.190 nan 0.000 0.452 143 K N 1.932 122.433 120.400 0.168 0.000 2.395 143 K HA 0.692 5.012 4.320 0.000 0.000 0.245 143 K C -0.939 175.744 176.600 0.138 0.000 1.017 143 K CA -0.869 55.526 56.287 0.179 0.000 0.852 143 K CB 1.843 34.446 32.500 0.172 0.000 1.311 143 K HN 0.275 nan 8.250 nan 0.000 0.452 144 D N 0.498 120.928 120.400 0.049 0.000 2.760 144 D HA -0.177 4.463 4.640 0.000 0.000 0.244 144 D C -1.203 175.144 176.300 0.079 0.000 1.123 144 D CA 1.372 55.387 54.000 0.025 0.000 0.719 144 D CB -1.549 39.285 40.800 0.057 0.000 1.045 144 D HN 0.594 nan 8.370 nan 0.000 0.426 145 Y N -1.518 118.805 120.300 0.038 0.000 2.602 145 Y HA 0.819 5.369 4.550 0.000 0.000 0.342 145 Y C -1.104 174.925 175.900 0.215 0.000 1.029 145 Y CA -1.874 56.209 58.100 -0.030 0.000 1.080 145 Y CB 1.625 39.854 38.460 -0.386 0.000 1.284 145 Y HN -0.045 nan 8.280 nan 0.000 0.485 146 F N 3.265 123.408 119.950 0.322 0.000 2.669 146 F HA 0.629 5.156 4.527 0.000 0.000 0.315 146 F C -3.095 172.981 175.800 0.460 0.000 1.109 146 F CA -1.838 56.393 58.000 0.384 0.000 1.028 146 F CB 2.243 41.354 39.000 0.186 0.000 1.287 146 F HN 0.476 nan 8.300 nan 0.000 0.452 147 P HA 0.291 nan 4.420 nan 0.000 0.321 147 P C -0.997 176.293 177.300 -0.017 0.000 1.304 147 P CA -0.233 62.347 63.100 -0.866 0.000 0.759 147 P CB 1.314 32.396 31.700 -1.029 0.000 1.385 148 E N 0.109 120.192 120.200 -0.195 0.000 2.392 148 E HA 0.242 4.592 4.350 0.000 0.000 0.256 148 E C -1.825 174.751 176.600 -0.040 0.000 1.145 148 E CA -1.240 55.118 56.400 -0.069 0.000 0.929 148 E CB -0.133 29.370 29.700 -0.328 0.000 0.998 148 E HN 0.446 nan 8.360 nan 0.000 0.442 149 P HA 0.333 nan 4.420 nan 0.000 0.291 149 P C -1.150 176.129 177.300 -0.036 0.000 1.304 149 P CA -0.590 62.500 63.100 -0.017 0.000 0.929 149 P CB 1.554 33.225 31.700 -0.049 0.000 1.317 150 V N 0.439 120.257 119.914 -0.161 0.000 2.604 150 V HA 0.470 4.590 4.120 0.000 0.000 0.305 150 V C 0.152 176.161 176.094 -0.143 0.000 1.043 150 V CA -0.317 61.820 62.300 -0.272 0.000 0.888 150 V CB 1.924 33.331 31.823 -0.692 0.000 0.995 150 V HN 0.805 nan 8.190 nan 0.000 0.429 151 T N 2.037 116.522 114.554 -0.115 0.000 2.797 151 T HA 0.774 5.124 4.350 0.000 0.000 0.279 151 T C -0.630 174.010 174.700 -0.099 0.000 0.991 151 T CA -0.695 61.358 62.100 -0.080 0.000 0.979 151 T CB 1.502 70.334 68.868 -0.060 0.000 0.943 151 T HN 0.831 nan 8.240 nan 0.000 0.444 152 V N 0.478 120.341 119.914 -0.084 0.000 2.540 152 V HA 0.933 5.053 4.120 0.000 0.000 0.302 152 V C -0.208 175.808 176.094 -0.130 0.000 1.035 152 V CA -0.742 61.473 62.300 -0.142 0.000 0.873 152 V CB 1.162 32.910 31.823 -0.126 0.000 0.992 152 V HN 1.271 nan 8.190 nan 0.000 0.428 153 S N 2.887 118.455 115.700 -0.219 0.000 2.599 153 S HA 0.848 5.318 4.470 0.000 0.000 0.294 153 S C -1.516 172.906 174.600 -0.297 0.000 1.094 153 S CA -0.712 57.412 58.200 -0.126 0.000 0.931 153 S CB 1.782 64.946 63.200 -0.061 0.000 1.093 153 S HN 0.838 nan 8.310 nan 0.000 0.488 154 W N 1.090 122.397 121.300 0.012 0.000 2.532 154 W HA 0.531 5.191 4.660 0.000 0.000 0.321 154 W C -0.214 176.332 176.519 0.045 0.000 1.037 154 W CA -0.206 57.161 57.345 0.036 0.000 1.220 154 W CB 0.894 30.376 29.460 0.037 0.000 1.361 154 W HN 0.828 nan 8.180 nan 0.000 0.468 155 N N 2.305 121.147 118.700 0.237 0.000 2.688 155 N HA -0.239 4.501 4.740 0.000 0.000 0.258 155 N C 0.394 175.955 175.510 0.085 0.000 1.016 155 N CA 1.568 54.710 53.050 0.154 0.000 0.747 155 N CB -1.584 37.016 38.487 0.188 0.000 0.895 155 N HN 0.567 nan 8.380 nan 0.000 0.543 156 S N -2.675 113.047 115.700 0.036 0.000 3.225 156 S HA -0.223 4.247 4.470 0.000 0.000 0.308 156 S C 1.372 175.990 174.600 0.029 0.000 1.270 156 S CA 2.222 60.431 58.200 0.015 0.000 1.011 156 S CB -1.376 61.830 63.200 0.010 0.000 1.138 156 S HN 1.713 nan 8.310 nan 0.000 0.661 157 G N -0.943 107.893 108.800 0.060 0.000 2.184 157 G HA2 0.019 3.979 3.960 0.000 0.000 0.206 157 G HA3 0.019 3.979 3.960 0.000 0.000 0.206 157 G C 0.698 175.639 174.900 0.068 0.000 0.995 157 G CA 0.830 45.968 45.100 0.062 0.000 0.651 157 G HN 1.452 nan 8.290 nan 0.000 0.511 158 A N -0.508 122.359 122.820 0.078 0.000 1.930 158 A HA 0.523 4.843 4.320 0.000 0.000 0.215 158 A C 1.282 178.916 177.584 0.083 0.000 1.176 158 A CA 1.353 53.431 52.037 0.068 0.000 0.632 158 A CB 0.038 19.075 19.000 0.061 0.000 0.819 158 A HN 1.046 nan 8.150 nan 0.000 0.445 159 L N 2.116 123.418 121.223 0.132 0.000 2.259 159 L HA 0.329 4.669 4.340 0.000 0.000 0.288 159 L C 0.790 177.724 176.870 0.107 0.000 1.051 159 L CA 1.120 56.037 54.840 0.128 0.000 0.824 159 L CB 0.648 42.834 42.059 0.211 0.000 1.206 159 L HN 0.471 nan 8.230 nan 0.000 0.429 160 T N -0.845 113.729 114.554 0.034 0.000 2.980 160 T HA 0.150 4.500 4.350 0.000 0.000 0.252 160 T C 0.812 175.472 174.700 -0.067 0.000 0.962 160 T CA -0.115 61.989 62.100 0.007 0.000 0.932 160 T CB 0.098 68.973 68.868 0.011 0.000 1.188 160 T HN 0.418 nan 8.240 nan 0.000 0.500 161 S N 1.268 116.925 115.700 -0.073 0.000 2.549 161 S HA 0.479 4.949 4.470 0.000 0.000 0.283 161 S C 1.549 176.043 174.600 -0.178 0.000 1.320 161 S CA 0.436 58.571 58.200 -0.108 0.000 1.058 161 S CB 0.323 63.479 63.200 -0.073 0.000 0.882 161 S HN 1.140 nan 8.310 nan 0.000 0.498 162 G N 1.676 110.338 108.800 -0.230 0.000 2.189 162 G HA2 -0.253 3.707 3.960 0.000 0.000 0.267 162 G HA3 -0.253 3.707 3.960 0.000 0.000 0.267 162 G C 0.152 174.786 174.900 -0.443 0.000 0.975 162 G CA 0.183 45.099 45.100 -0.307 0.000 0.644 162 G HN 0.703 nan 8.290 nan 0.000 0.537 163 V N 2.077 121.744 119.914 -0.412 0.000 2.530 163 V HA 0.479 4.599 4.120 0.000 0.000 0.282 163 V C 0.258 176.080 176.094 -0.452 0.000 1.048 163 V CA -0.371 61.710 62.300 -0.364 0.000 0.997 163 V CB 1.302 33.029 31.823 -0.160 0.000 0.987 163 V HN 0.352 nan 8.190 nan 0.000 0.477 164 H N 2.222 121.187 119.070 -0.175 0.000 2.823 164 H HA 0.390 4.946 4.556 0.000 0.000 0.332 164 H C -0.473 174.638 175.328 -0.362 0.000 0.980 164 H CA -0.423 55.436 56.048 -0.315 0.000 1.286 164 H CB 1.961 31.453 29.762 -0.450 0.000 1.541 164 H HN 0.567 nan 8.280 nan 0.000 0.521 165 T N 5.175 119.633 114.554 -0.161 0.000 2.756 165 T HA 0.293 4.644 4.350 0.000 0.000 0.290 165 T C 0.271 174.876 174.700 -0.159 0.000 0.985 165 T CA -0.517 61.538 62.100 -0.075 0.000 0.955 165 T CB 0.031 68.922 68.868 0.039 0.000 0.930 165 T HN 0.156 nan 8.240 nan 0.000 0.451 166 F N 3.693 123.712 119.950 0.115 0.000 2.418 166 F HA 0.368 4.895 4.527 0.000 0.000 0.341 166 F C -1.628 174.219 175.800 0.080 0.000 1.120 166 F CA -2.303 55.747 58.000 0.083 0.000 1.232 166 F CB -0.105 38.940 39.000 0.074 0.000 1.175 166 F HN 0.334 nan 8.300 nan 0.000 0.569 167 P HA 0.133 nan 4.420 nan 0.000 0.267 167 P C -0.834 176.575 177.300 0.182 0.000 1.200 167 P CA -0.187 63.011 63.100 0.163 0.000 0.772 167 P CB 0.470 32.249 31.700 0.131 0.000 0.855 168 A N 2.550 125.459 122.820 0.148 0.000 2.386 168 A HA 0.460 4.780 4.320 0.000 0.000 0.248 168 A C 0.102 177.805 177.584 0.199 0.000 1.082 168 A CA -0.181 51.965 52.037 0.182 0.000 0.789 168 A CB -0.043 19.044 19.000 0.145 0.000 1.025 168 A HN 0.472 nan 8.150 nan 0.000 0.490 169 V N 0.337 120.382 119.914 0.217 0.000 2.680 169 V HA 0.713 4.833 4.120 0.000 0.000 0.309 169 V C -0.480 175.724 176.094 0.184 0.000 1.052 169 V CA -1.035 61.374 62.300 0.181 0.000 0.908 169 V CB 1.381 33.257 31.823 0.089 0.000 1.001 169 V HN 0.905 nan 8.190 nan 0.000 0.431 170 L N 4.416 125.699 121.223 0.100 0.000 2.278 170 L HA 0.491 4.831 4.340 0.000 0.000 0.287 170 L C 0.393 177.181 176.870 -0.136 0.000 1.072 170 L CA 0.507 55.232 54.840 -0.191 0.000 0.819 170 L CB 0.800 42.726 42.059 -0.222 0.000 1.176 170 L HN 0.906 nan 8.230 nan 0.000 0.435 171 Q N 2.132 121.829 119.800 -0.171 0.000 2.317 171 Q HA 0.205 4.545 4.340 0.000 0.000 0.229 171 Q C 1.291 177.225 176.000 -0.110 0.000 0.984 171 Q CA 0.266 56.005 55.803 -0.106 0.000 0.911 171 Q CB 0.828 29.513 28.738 -0.088 0.000 1.217 171 Q HN 0.829 nan 8.270 nan 0.000 0.501 172 S N -0.327 115.329 115.700 -0.074 0.000 2.440 172 S HA -0.201 4.269 4.470 0.000 0.000 0.238 172 S C 1.736 176.287 174.600 -0.080 0.000 1.010 172 S CA 1.462 59.622 58.200 -0.067 0.000 0.972 172 S CB -0.414 62.758 63.200 -0.046 0.000 0.774 172 S HN 0.677 nan 8.310 nan 0.000 0.501 173 S N 0.636 116.282 115.700 -0.088 0.000 2.481 173 S HA 0.361 4.831 4.470 0.000 0.000 0.231 173 S C 1.740 176.259 174.600 -0.136 0.000 0.996 173 S CA 0.585 58.729 58.200 -0.093 0.000 0.942 173 S CB -0.811 62.344 63.200 -0.076 0.000 0.768 173 S HN 1.524 nan 8.310 nan 0.000 0.520 174 G N 0.412 109.107 108.800 -0.175 0.000 2.175 174 G HA2 -0.189 3.771 3.960 0.000 0.000 0.244 174 G HA3 -0.189 3.771 3.960 0.000 0.000 0.244 174 G C -0.158 174.565 174.900 -0.296 0.000 0.982 174 G CA 0.171 45.128 45.100 -0.238 0.000 0.641 174 G HN 0.517 nan 8.290 nan 0.000 0.527 175 L N -0.216 120.854 121.223 -0.255 0.000 2.330 175 L HA 0.719 5.059 4.340 0.000 0.000 0.271 175 L C 0.377 177.018 176.870 -0.382 0.000 1.013 175 L CA -1.576 53.129 54.840 -0.224 0.000 0.816 175 L CB 1.108 43.102 42.059 -0.109 0.000 1.287 175 L HN 0.059 nan 8.230 nan 0.000 0.435 176 Y N 0.236 120.327 120.300 -0.347 0.000 2.354 176 Y HA 0.490 5.040 4.550 0.000 0.000 0.322 176 Y C 0.509 176.022 175.900 -0.645 0.000 1.253 176 Y CA -0.357 57.410 58.100 -0.555 0.000 1.272 176 Y CB 1.796 39.758 38.460 -0.830 0.000 1.255 176 Y HN 0.547 nan 8.280 nan 0.000 0.500 177 S N 2.424 118.063 115.700 -0.102 0.000 2.533 177 S HA 0.819 5.289 4.470 0.000 0.000 0.271 177 S C -1.645 173.073 174.600 0.196 0.000 1.143 177 S CA -0.840 57.404 58.200 0.072 0.000 0.891 177 S CB 1.573 64.813 63.200 0.066 0.000 1.105 177 S HN 0.708 nan 8.310 nan 0.000 0.468 178 L N -1.138 120.254 121.223 0.282 0.000 2.479 178 L HA 0.999 5.339 4.340 0.000 0.000 0.255 178 L C -0.930 176.090 176.870 0.250 0.000 1.026 178 L CA -0.635 54.364 54.840 0.265 0.000 0.842 178 L CB 1.426 43.660 42.059 0.291 0.000 1.444 178 L HN 0.644 nan 8.230 nan 0.000 0.409 179 S N 0.231 116.111 115.700 0.299 0.000 2.542 179 S HA 0.808 5.278 4.470 0.000 0.000 0.293 179 S C -0.919 173.928 174.600 0.412 0.000 1.089 179 S CA -0.624 57.771 58.200 0.325 0.000 0.961 179 S CB 1.657 65.031 63.200 0.291 0.000 1.062 179 S HN 0.862 nan 8.310 nan 0.000 0.483 180 S N 2.038 117.956 115.700 0.364 0.000 2.605 180 S HA 0.717 5.187 4.470 0.000 0.000 0.308 180 S C -0.499 174.378 174.600 0.461 0.000 1.113 180 S CA -0.604 57.829 58.200 0.388 0.000 1.049 180 S CB 0.166 63.604 63.200 0.397 0.000 1.001 180 S HN 0.724 nan 8.310 nan 0.000 0.480 181 V N 2.560 122.644 119.914 0.284 0.000 3.113 181 V HA 1.028 5.148 4.120 0.000 0.000 0.316 181 V C -0.507 175.476 176.094 -0.183 0.000 1.125 181 V CA -0.729 61.636 62.300 0.108 0.000 1.026 181 V CB 1.536 33.477 31.823 0.197 0.000 1.080 181 V HN 0.792 nan 8.190 nan 0.000 0.444 182 V N 1.261 120.952 119.914 -0.372 0.000 3.023 182 V HA 0.689 4.809 4.120 0.000 0.000 0.294 182 V C -0.387 175.472 176.094 -0.391 0.000 1.324 182 V CA 0.496 62.497 62.300 -0.497 0.000 0.979 182 V CB 2.579 33.849 31.823 -0.921 0.000 1.093 182 V HN 1.517 nan 8.190 nan 0.000 0.434 183 T N 3.575 117.960 114.554 -0.282 0.000 2.767 183 T HA 0.806 5.156 4.350 0.000 0.000 0.284 183 T C -0.400 174.161 174.700 -0.232 0.000 0.973 183 T CA -0.203 61.771 62.100 -0.211 0.000 0.996 183 T CB 1.226 70.028 68.868 -0.110 0.000 0.927 183 T HN 1.648 nan 8.240 nan 0.000 0.456 184 V N -0.348 119.424 119.914 -0.236 0.000 3.040 184 V HA 0.785 4.905 4.120 0.000 0.000 0.312 184 V C -3.224 172.817 176.094 -0.089 0.000 1.115 184 V CA -3.443 58.747 62.300 -0.184 0.000 0.998 184 V CB 1.647 33.282 31.823 -0.314 0.000 1.042 184 V HN 0.585 nan 8.190 nan 0.000 0.433 185 P HA 0.203 nan 4.420 nan 0.000 0.263 185 P C 0.865 178.173 177.300 0.015 0.000 1.195 185 P CA 0.478 63.577 63.100 -0.002 0.000 0.762 185 P CB 0.885 32.594 31.700 0.016 0.000 0.799 186 S N 2.001 117.704 115.700 0.005 0.000 2.402 186 S HA -0.181 4.289 4.470 0.000 0.000 0.233 186 S C 1.910 176.532 174.600 0.036 0.000 1.030 186 S CA 1.952 60.162 58.200 0.016 0.000 1.003 186 S CB -0.712 62.492 63.200 0.008 0.000 0.813 186 S HN 0.667 nan 8.310 nan 0.000 0.477 187 S N 2.189 117.908 115.700 0.032 0.000 2.382 187 S HA -0.142 4.328 4.470 0.000 0.000 0.228 187 S C 1.984 176.613 174.600 0.048 0.000 1.027 187 S CA 1.349 59.569 58.200 0.033 0.000 0.991 187 S CB -0.810 62.404 63.200 0.024 0.000 0.823 187 S HN 0.663 nan 8.310 nan 0.000 0.469 188 S N 2.213 117.956 115.700 0.071 0.000 2.474 188 S HA 0.132 4.602 4.470 0.000 0.000 0.235 188 S C 1.729 176.407 174.600 0.129 0.000 0.997 188 S CA 0.546 58.803 58.200 0.095 0.000 0.949 188 S CB -0.951 62.338 63.200 0.148 0.000 0.766 188 S HN 0.503 nan 8.310 nan 0.000 0.517 189 L N 0.988 122.305 121.223 0.156 0.000 2.263 189 L HA -0.070 4.270 4.340 0.000 0.000 0.216 189 L C 2.570 179.499 176.870 0.098 0.000 1.111 189 L CA 1.218 56.165 54.840 0.179 0.000 0.773 189 L CB -0.685 41.447 42.059 0.122 0.000 0.906 189 L HN 0.604 nan 8.230 nan 0.000 0.439 190 G N -1.934 106.899 108.800 0.055 0.000 2.833 190 G HA2 -0.072 3.888 3.960 0.000 0.000 0.210 190 G HA3 -0.072 3.888 3.960 0.000 0.000 0.210 190 G C 1.478 176.380 174.900 0.003 0.000 1.139 190 G CA 0.785 45.902 45.100 0.028 0.000 0.771 190 G HN 0.408 nan 8.290 nan 0.000 0.535 191 T N -2.992 111.556 114.554 -0.009 0.000 2.969 191 T HA 0.255 4.605 4.350 0.000 0.000 0.250 191 T C 0.820 175.470 174.700 -0.083 0.000 1.021 191 T CA -0.008 62.072 62.100 -0.032 0.000 1.003 191 T CB 0.408 69.266 68.868 -0.018 0.000 1.040 191 T HN 0.107 nan 8.240 nan 0.000 0.492 192 Q N 2.451 122.167 119.800 -0.139 0.000 2.290 192 Q HA 0.491 4.831 4.340 0.000 0.000 0.259 192 Q C -1.017 174.641 176.000 -0.570 0.000 0.941 192 Q CA -0.173 55.430 55.803 -0.332 0.000 0.912 192 Q CB 1.330 29.848 28.738 -0.368 0.000 1.244 192 Q HN 0.239 nan 8.270 nan 0.000 0.441 193 T N 4.369 118.649 114.554 -0.456 0.000 2.856 193 T HA 0.373 4.723 4.350 0.000 0.000 0.292 193 T C -0.974 173.436 174.700 -0.485 0.000 0.980 193 T CA 0.069 61.965 62.100 -0.340 0.000 1.091 193 T CB 0.202 68.989 68.868 -0.135 0.000 0.936 193 T HN 0.359 nan 8.240 nan 0.000 0.503 194 Y N 2.180 122.553 120.300 0.123 0.000 2.326 194 Y HA 0.576 5.126 4.550 0.000 0.000 0.331 194 Y C -0.006 176.053 175.900 0.265 0.000 0.962 194 Y CA -1.303 56.930 58.100 0.222 0.000 1.167 194 Y CB 0.835 39.421 38.460 0.209 0.000 1.148 194 Y HN 0.458 nan 8.280 nan 0.000 0.463 195 I N 3.629 124.430 120.570 0.386 0.000 2.533 195 I HA 0.436 4.606 4.170 0.000 0.000 0.290 195 I C -0.629 175.420 176.117 -0.114 0.000 1.056 195 I CA -0.989 60.394 61.300 0.138 0.000 1.057 195 I CB 1.621 39.651 38.000 0.050 0.000 1.240 195 I HN 0.619 nan 8.210 nan 0.000 0.423 196 c N 2.505 120.812 118.600 -0.489 0.000 2.330 196 c HA 0.597 5.167 4.570 0.000 0.000 0.344 196 c C -0.182 173.611 174.090 -0.495 0.000 1.273 196 c CA -0.826 54.895 56.329 -1.012 0.000 1.879 196 c CB -0.367 41.322 42.510 -1.368 0.000 2.376 196 c HN 0.792 nan 8.230 nan 0.000 0.534 197 N N 2.154 120.601 118.700 -0.423 0.000 2.485 197 N HA 0.507 5.247 4.740 0.000 0.000 0.243 197 N C -0.785 174.588 175.510 -0.229 0.000 0.987 197 N CA -0.386 52.519 53.050 -0.242 0.000 0.940 197 N CB 1.465 39.855 38.487 -0.160 0.000 1.122 197 N HN 0.650 nan 8.380 nan 0.000 0.509 198 V N 2.229 122.026 119.914 -0.195 0.000 2.407 198 V HA 0.348 4.468 4.120 0.000 0.000 0.278 198 V C 0.016 176.036 176.094 -0.124 0.000 1.037 198 V CA -0.764 61.434 62.300 -0.170 0.000 0.900 198 V CB 1.035 32.755 31.823 -0.172 0.000 0.983 198 V HN 0.742 nan 8.190 nan 0.000 0.459 199 N N 2.462 121.095 118.700 -0.112 0.000 2.352 199 N HA 0.358 5.098 4.740 0.000 0.000 0.291 199 N C -1.142 174.340 175.510 -0.047 0.000 1.040 199 N CA -0.587 52.419 53.050 -0.074 0.000 0.864 199 N CB 1.302 39.747 38.487 -0.069 0.000 1.440 199 N HN 0.915 nan 8.380 nan 0.000 0.483 200 H N 4.137 123.115 119.070 -0.153 0.000 2.541 200 H HA 0.173 4.729 4.556 0.000 0.000 0.246 200 H C 0.413 175.682 175.328 -0.098 0.000 1.341 200 H CA -0.356 55.591 56.048 -0.168 0.000 1.469 200 H CB 0.706 30.358 29.762 -0.184 0.000 1.472 200 H HN 0.658 nan 8.280 nan 0.000 0.503 201 K N 2.226 122.503 120.400 -0.205 0.000 2.107 201 K HA -0.170 4.150 4.320 0.000 0.000 0.211 201 K C -0.983 175.449 176.600 -0.281 0.000 1.049 201 K CA 1.974 58.141 56.287 -0.199 0.000 0.927 201 K CB -0.586 31.830 32.500 -0.140 0.000 0.714 201 K HN 0.469 nan 8.250 nan 0.000 0.452 202 P HA -0.176 nan 4.420 nan 0.000 0.216 202 P C 1.060 178.203 177.300 -0.263 0.000 1.153 202 P CA 1.785 64.652 63.100 -0.389 0.000 0.858 202 P CB 0.068 31.464 31.700 -0.507 0.000 0.789 203 S N -3.200 112.317 115.700 -0.305 0.000 2.568 203 S HA 0.164 4.634 4.470 0.000 0.000 0.232 203 S C 0.397 174.980 174.600 -0.028 0.000 0.975 203 S CA -0.316 57.855 58.200 -0.047 0.000 0.949 203 S CB -1.085 62.199 63.200 0.140 0.000 0.829 203 S HN -0.009 nan 8.310 nan 0.000 0.479 204 N N 0.907 119.561 118.700 -0.075 0.000 2.725 204 N HA -0.132 4.608 4.740 0.000 0.000 0.249 204 N C -0.917 174.583 175.510 -0.017 0.000 1.103 204 N CA 1.357 54.380 53.050 -0.044 0.000 0.707 204 N CB -2.178 36.292 38.487 -0.028 0.000 1.043 204 N HN 0.501 nan 8.380 nan 0.000 0.553 205 T N 0.761 115.317 114.554 0.004 0.000 2.799 205 T HA 0.379 4.729 4.350 0.000 0.000 0.286 205 T C 0.305 175.000 174.700 -0.008 0.000 0.973 205 T CA -0.304 61.808 62.100 0.021 0.000 1.035 205 T CB 1.644 70.556 68.868 0.074 0.000 0.932 205 T HN 0.034 nan 8.240 nan 0.000 0.469 206 K N 3.314 123.699 120.400 -0.026 0.000 2.716 206 K HA 0.409 4.729 4.320 0.000 0.000 0.249 206 K C -1.706 174.863 176.600 -0.052 0.000 1.004 206 K CA -0.497 55.764 56.287 -0.044 0.000 0.968 206 K CB 1.573 34.049 32.500 -0.041 0.000 1.214 206 K HN 0.517 nan 8.250 nan 0.000 0.476 207 V N 3.917 123.789 119.914 -0.070 0.000 2.531 207 V HA 0.538 4.658 4.120 0.000 0.000 0.301 207 V C -1.224 174.812 176.094 -0.097 0.000 1.034 207 V CA -0.631 61.624 62.300 -0.075 0.000 0.865 207 V CB 1.668 33.443 31.823 -0.080 0.000 0.995 207 V HN 0.702 nan 8.190 nan 0.000 0.424 208 D N 5.614 125.964 120.400 -0.083 0.000 2.373 208 D HA 0.333 4.973 4.640 0.000 0.000 0.227 208 D C -0.586 175.666 176.300 -0.080 0.000 1.091 208 D CA -0.554 53.386 54.000 -0.099 0.000 0.840 208 D CB 1.781 42.536 40.800 -0.075 0.000 1.060 208 D HN 0.339 nan 8.370 nan 0.000 0.502 209 K N 2.211 122.549 120.400 -0.103 0.000 2.183 209 K HA 0.235 4.555 4.320 0.000 0.000 0.274 209 K C -0.042 176.553 176.600 -0.007 0.000 1.009 209 K CA -0.579 55.676 56.287 -0.053 0.000 0.888 209 K CB 1.901 34.367 32.500 -0.056 0.000 1.078 209 K HN 0.366 nan 8.250 nan 0.000 0.459 210 K N 2.274 122.697 120.400 0.038 0.000 2.276 210 K HA 0.247 4.567 4.320 0.000 0.000 0.285 210 K C -0.562 176.117 176.600 0.130 0.000 1.062 210 K CA -0.521 55.818 56.287 0.085 0.000 0.918 210 K CB 1.205 33.745 32.500 0.066 0.000 1.055 210 K HN 0.185 nan 8.250 nan 0.000 0.477 211 V N 5.031 125.071 119.914 0.209 0.000 2.313 211 V HA 0.146 4.266 4.120 0.000 0.000 0.278 211 V C -0.179 176.050 176.094 0.224 0.000 1.017 211 V CA -0.670 61.770 62.300 0.233 0.000 0.823 211 V CB 0.864 32.888 31.823 0.336 0.000 1.010 211 V HN 0.767 nan 8.190 nan 0.000 0.443 212 E N 6.266 126.561 120.200 0.159 0.000 2.244 212 E HA 0.605 4.955 4.350 0.000 0.000 0.266 212 E C -2.840 173.825 176.600 0.110 0.000 0.914 212 E CA -2.495 53.987 56.400 0.138 0.000 0.794 212 E CB 1.737 31.496 29.700 0.100 0.000 1.210 212 E HN 0.356 nan 8.360 nan 0.000 0.414 213 P HA -0.128 nan 4.420 nan 0.000 0.264 213 P C -0.465 176.870 177.300 0.058 0.000 1.179 213 P CA 0.243 63.386 63.100 0.072 0.000 0.763 213 P CB 0.446 32.185 31.700 0.066 0.000 0.806 214 K N 1.429 121.858 120.400 0.049 0.000 2.511 214 K HA 0.031 4.351 4.320 0.000 0.000 0.280 214 K C 0.863 177.484 176.600 0.034 0.000 1.008 214 K CA 0.037 56.349 56.287 0.040 0.000 1.050 214 K CB -0.077 32.442 32.500 0.032 0.000 0.889 214 K HN 0.395 nan 8.250 nan 0.000 0.484 215 S N 2.403 118.122 115.700 0.033 0.000 2.607 215 S HA -0.061 4.409 4.470 0.000 0.000 0.224 215 S C 1.310 175.923 174.600 0.022 0.000 0.969 215 S CA -0.115 58.102 58.200 0.028 0.000 0.927 215 S CB -1.222 61.995 63.200 0.028 0.000 0.772 215 S HN 0.721 nan 8.310 nan 0.000 0.533 216 C N 0.000 119.312 119.300 0.019 0.000 2.653 216 C HA 0.000 4.460 4.460 0.000 0.000 0.325 216 C CA 0.000 59.027 59.018 0.015 0.000 1.963 216 C CB 0.000 27.747 27.740 0.013 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568