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 2wii_1_C DATA FIRST_RESID 3 DATA SEQUENCE cNELPPRRNT EILTGSWSDQ TYPEGTQAIY KcRPGYRSLG NIIMVcRKGE DATA SEQUENCE WVALNPLRKc QKRPcGHPGD TPFGTFTLTG GNVFEYGVKA VYTcNEGYQL DATA SEQUENCE LGEINYREcD TDGWTNDIPI cEVVKcLPVT APENGKIVSS AMEPDREYHF DATA SEQUENCE GQAVRFVcNS GYKIEGDEEM HcSDDGFWSK EKPKcVEISc KSPDVINGSP DATA SEQUENCE ISQKIIYKEN ERFQYKcNMG YEYSERGDAV cTESGWRPLP ScEEA 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 3 c HA 0.000 nan 4.570 nan 0.000 0.325 3 c C 0.000 174.077 174.090 -0.021 0.000 1.270 3 c CA 0.000 56.226 56.329 -0.172 0.000 1.963 3 c CB 0.000 42.292 42.510 -0.363 0.000 2.134 4 N N 1.528 120.241 118.700 0.021 0.000 2.660 4 N HA 0.413 5.154 4.740 0.001 0.000 0.316 4 N C -0.468 175.108 175.510 0.109 0.000 1.774 4 N CA -0.268 52.811 53.050 0.049 0.000 0.946 4 N CB 0.285 38.780 38.487 0.013 0.000 1.322 4 N HN 0.817 nan 8.380 nan 0.000 0.492 5 E N -1.055 119.273 120.200 0.213 0.000 2.299 5 E HA 0.286 4.636 4.350 0.001 0.000 0.260 5 E C -1.591 175.214 176.600 0.341 0.000 1.288 5 E CA -0.868 55.676 56.400 0.239 0.000 0.904 5 E CB 0.612 30.439 29.700 0.211 0.000 1.562 5 E HN -0.101 nan 8.360 nan 0.000 0.462 6 L N 0.351 121.703 121.223 0.215 0.000 2.329 6 L HA 0.548 4.889 4.340 0.001 0.000 0.279 6 L C -2.348 174.475 176.870 -0.078 0.000 1.014 6 L CA -2.412 52.458 54.840 0.051 0.000 0.814 6 L CB 1.129 43.263 42.059 0.125 0.000 1.257 6 L HN 0.380 nan 8.230 nan 0.000 0.424 7 P HA 0.005 nan 4.420 nan 0.000 0.261 7 P C -2.386 174.852 177.300 -0.103 0.000 1.165 7 P CA -0.393 62.302 63.100 -0.675 0.000 0.759 7 P CB -0.267 31.032 31.700 -0.669 0.000 0.772 8 P HA 0.056 nan 4.420 nan 0.000 0.268 8 P C -0.159 177.211 177.300 0.118 0.000 1.205 8 P CA -0.051 63.084 63.100 0.058 0.000 0.771 8 P CB 0.436 32.164 31.700 0.047 0.000 0.858 9 R N 4.168 124.714 120.500 0.076 0.000 2.272 9 R HA 0.158 4.499 4.340 0.001 0.000 0.334 9 R C -0.036 176.296 176.300 0.052 0.000 1.117 9 R CA -0.242 55.902 56.100 0.073 0.000 0.966 9 R CB 0.033 30.347 30.300 0.024 0.000 1.049 9 R HN 0.435 nan 8.270 nan 0.000 0.477 10 R N 2.384 122.928 120.500 0.074 0.000 2.738 10 R HA -0.047 4.294 4.340 0.001 0.000 0.268 10 R C 0.986 177.268 176.300 -0.031 0.000 1.062 10 R CA -0.340 55.749 56.100 -0.018 0.000 1.158 10 R CB 0.396 30.643 30.300 -0.088 0.000 1.046 10 R HN 0.621 nan 8.270 nan 0.000 0.493 11 N N 0.152 118.819 118.700 -0.055 0.000 2.331 11 N HA -0.101 4.640 4.740 0.001 0.000 0.180 11 N C 0.838 176.289 175.510 -0.099 0.000 1.019 11 N CA 1.612 54.629 53.050 -0.055 0.000 0.881 11 N CB 0.296 38.759 38.487 -0.041 0.000 0.972 11 N HN 0.681 nan 8.380 nan 0.000 0.435 12 T N -4.103 110.352 114.554 -0.165 0.000 3.043 12 T HA 0.383 4.733 4.350 0.001 0.000 0.272 12 T C 0.067 174.580 174.700 -0.311 0.000 0.990 12 T CA -0.421 61.479 62.100 -0.334 0.000 0.897 12 T CB 0.647 69.199 68.868 -0.528 0.000 1.111 12 T HN -0.131 nan 8.240 nan 0.000 0.529 13 E N 0.367 120.479 120.200 -0.146 0.000 2.299 13 E HA 0.840 5.190 4.350 0.001 0.000 0.260 13 E C -1.349 175.260 176.600 0.016 0.000 0.944 13 E CA -0.830 55.544 56.400 -0.043 0.000 0.815 13 E CB 1.895 31.627 29.700 0.053 0.000 1.252 13 E HN 0.178 nan 8.360 nan 0.000 0.418 14 I N 0.269 120.845 120.570 0.010 0.000 2.969 14 I HA 0.347 4.517 4.170 0.001 0.000 0.307 14 I C -1.516 174.421 176.117 -0.300 0.000 1.149 14 I CA -0.566 60.667 61.300 -0.112 0.000 1.008 14 I CB 1.563 39.483 38.000 -0.132 0.000 1.232 14 I HN 0.408 nan 8.210 nan 0.000 0.435 15 L N 3.597 124.541 121.223 -0.464 0.000 2.399 15 L HA 0.420 4.760 4.340 0.001 0.000 0.266 15 L C 0.995 177.507 176.870 -0.597 0.000 1.114 15 L CA -0.023 54.372 54.840 -0.741 0.000 0.804 15 L CB 1.438 42.982 42.059 -0.858 0.000 1.146 15 L HN 0.837 nan 8.230 nan 0.000 0.451 16 T N -2.496 111.663 114.554 -0.659 0.000 3.000 16 T HA 0.153 4.503 4.350 0.001 0.000 0.248 16 T C 0.832 175.177 174.700 -0.592 0.000 1.034 16 T CA 0.225 62.034 62.100 -0.485 0.000 1.060 16 T CB 0.146 68.821 68.868 -0.322 0.000 0.983 16 T HN 0.586 nan 8.240 nan 0.000 0.482 17 G N 1.316 109.483 108.800 -1.054 0.000 2.606 17 G HA2 0.399 4.360 3.960 0.001 0.000 0.252 17 G HA3 0.399 4.360 3.960 0.001 0.000 0.252 17 G C 1.026 175.411 174.900 -0.859 0.000 1.206 17 G CA 0.068 44.477 45.100 -1.152 0.000 0.861 17 G HN 0.359 nan 8.290 nan 0.000 0.561 18 S N -0.716 114.858 115.700 -0.209 0.000 2.377 18 S HA -0.082 4.389 4.470 0.001 0.000 0.223 18 S C 0.866 175.612 174.600 0.243 0.000 1.030 18 S CA 0.620 58.815 58.200 -0.010 0.000 0.970 18 S CB -0.536 62.712 63.200 0.080 0.000 0.830 18 S HN 0.942 nan 8.310 nan 0.000 0.473 19 W N 1.902 123.216 121.300 0.023 0.000 5.432 19 W HA -0.232 4.428 4.660 0.001 0.000 0.413 19 W C 0.979 177.576 176.519 0.129 0.000 1.618 19 W CA 0.056 57.459 57.345 0.098 0.000 0.942 19 W CB -2.072 27.380 29.460 -0.013 0.000 2.830 19 W HN 0.647 nan 8.180 nan 0.000 1.362 20 S N -2.176 113.725 115.700 0.333 0.000 2.483 20 S HA -0.001 4.470 4.470 0.001 0.000 0.221 20 S C 0.547 175.201 174.600 0.090 0.000 1.030 20 S CA 0.283 58.587 58.200 0.174 0.000 0.925 20 S CB 0.401 63.674 63.200 0.121 0.000 0.795 20 S HN 0.129 nan 8.310 nan 0.000 0.511 21 D N 1.747 122.176 120.400 0.047 0.000 2.357 21 D HA 0.262 4.903 4.640 0.001 0.000 0.242 21 D C 0.997 177.113 176.300 -0.306 0.000 1.153 21 D CA -0.033 53.830 54.000 -0.229 0.000 0.918 21 D CB 0.697 41.181 40.800 -0.527 0.000 1.181 21 D HN 0.271 nan 8.370 nan 0.000 0.435 22 Q N 0.454 120.057 119.800 -0.327 0.000 2.123 22 Q HA -0.002 4.338 4.340 0.001 0.000 0.193 22 Q C -0.009 175.825 176.000 -0.277 0.000 0.981 22 Q CA 1.025 56.709 55.803 -0.198 0.000 0.833 22 Q CB -0.308 28.364 28.738 -0.109 0.000 0.914 22 Q HN 0.550 nan 8.270 nan 0.000 0.484 23 T N -0.649 113.706 114.554 -0.331 0.000 2.795 23 T HA 0.573 4.923 4.350 0.001 0.000 0.282 23 T C -0.830 173.625 174.700 -0.409 0.000 0.980 23 T CA -0.662 61.295 62.100 -0.239 0.000 1.012 23 T CB 0.619 69.410 68.868 -0.129 0.000 0.936 23 T HN 0.162 nan 8.240 nan 0.000 0.457 24 Y N 2.195 122.460 120.300 -0.058 0.000 2.377 24 Y HA 0.501 5.052 4.550 0.001 0.000 0.339 24 Y C -2.040 173.798 175.900 -0.102 0.000 1.011 24 Y CA -2.449 55.609 58.100 -0.069 0.000 1.093 24 Y CB 1.176 39.623 38.460 -0.022 0.000 1.201 24 Y HN 0.541 nan 8.280 nan 0.000 0.455 25 P HA -0.025 nan 4.420 nan 0.000 0.272 25 P C -0.696 176.580 177.300 -0.040 0.000 1.248 25 P CA -0.308 62.790 63.100 -0.003 0.000 0.799 25 P CB 0.649 32.358 31.700 0.014 0.000 0.997 26 E N -0.452 119.715 120.200 -0.056 0.000 2.313 26 E HA 0.431 4.782 4.350 0.001 0.000 0.276 26 E C 1.043 177.611 176.600 -0.052 0.000 1.031 26 E CA 0.919 57.269 56.400 -0.083 0.000 0.857 26 E CB -0.190 29.467 29.700 -0.072 0.000 1.040 26 E HN 0.651 nan 8.360 nan 0.000 0.408 27 G N 2.908 111.670 108.800 -0.064 0.000 2.176 27 G HA2 -0.261 3.699 3.960 0.001 0.000 0.253 27 G HA3 -0.261 3.699 3.960 0.001 0.000 0.253 27 G C 0.320 175.235 174.900 0.025 0.000 0.979 27 G CA 0.247 45.337 45.100 -0.017 0.000 0.641 27 G HN 0.592 nan 8.290 nan 0.000 0.530 28 T N 1.952 116.521 114.554 0.026 0.000 2.853 28 T HA 0.419 4.770 4.350 0.001 0.000 0.298 28 T C 0.518 175.350 174.700 0.220 0.000 0.978 28 T CA 0.387 62.553 62.100 0.111 0.000 1.152 28 T CB 0.798 69.744 68.868 0.130 0.000 0.914 28 T HN 0.486 nan 8.240 nan 0.000 0.539 29 Q N 1.848 121.768 119.800 0.199 0.000 2.296 29 Q HA 0.556 4.897 4.340 0.001 0.000 0.257 29 Q C -0.352 175.799 176.000 0.252 0.000 0.942 29 Q CA -0.686 55.253 55.803 0.227 0.000 0.939 29 Q CB 1.211 30.040 28.738 0.151 0.000 1.198 29 Q HN 0.699 nan 8.270 nan 0.000 0.429 30 A N 4.775 127.766 122.820 0.286 0.000 2.444 30 A HA 0.350 4.670 4.320 0.001 0.000 0.332 30 A C -0.162 177.544 177.584 0.203 0.000 1.430 30 A CA -0.612 51.553 52.037 0.213 0.000 0.975 30 A CB -0.056 18.912 19.000 -0.054 0.000 1.147 30 A HN 0.801 nan 8.150 nan 0.000 0.524 31 I N 2.419 123.048 120.570 0.099 0.000 2.517 31 I HA 0.015 4.186 4.170 0.001 0.000 0.285 31 I C -0.653 175.419 176.117 -0.074 0.000 1.106 31 I CA 0.472 61.803 61.300 0.052 0.000 1.402 31 I CB 0.213 38.213 38.000 -0.000 0.000 1.399 31 I HN 0.571 nan 8.210 nan 0.000 0.535 32 Y N 6.049 126.304 120.300 -0.074 0.000 2.342 32 Y HA 0.292 4.843 4.550 0.001 0.000 0.338 32 Y C 0.374 176.215 175.900 -0.097 0.000 0.965 32 Y CA -0.750 57.286 58.100 -0.106 0.000 1.159 32 Y CB 1.274 39.677 38.460 -0.095 0.000 1.157 32 Y HN 0.442 nan 8.280 nan 0.000 0.486 33 K N 1.946 122.322 120.400 -0.040 0.000 2.168 33 K HA 0.286 4.606 4.320 0.001 0.000 0.258 33 K C -0.904 175.679 176.600 -0.028 0.000 1.010 33 K CA -0.393 55.867 56.287 -0.046 0.000 0.929 33 K CB 0.686 33.130 32.500 -0.094 0.000 0.998 33 K HN 0.719 nan 8.250 nan 0.000 0.479 34 c N 4.498 123.081 118.600 -0.029 0.000 2.373 34 c HA 0.381 4.952 4.570 0.001 0.000 0.354 34 c C 0.118 174.182 174.090 -0.044 0.000 1.249 34 c CA -0.586 55.723 56.329 -0.033 0.000 1.784 34 c CB -0.835 41.677 42.510 0.003 0.000 2.408 34 c HN 0.767 nan 8.230 nan 0.000 0.542 35 R N 4.676 125.122 120.500 -0.090 0.000 2.756 35 R HA 0.163 4.504 4.340 0.001 0.000 0.264 35 R C -2.236 174.063 176.300 -0.001 0.000 1.026 35 R CA -0.576 55.479 56.100 -0.076 0.000 1.121 35 R CB 0.101 30.316 30.300 -0.141 0.000 0.999 35 R HN 0.524 nan 8.270 nan 0.000 0.449 36 P HA -0.051 nan 4.420 nan 0.000 0.262 36 P C 0.260 177.411 177.300 -0.249 0.000 1.182 36 P CA 1.018 64.052 63.100 -0.111 0.000 0.761 36 P CB 0.525 32.157 31.700 -0.114 0.000 0.795 37 G N 0.833 109.427 108.800 -0.343 0.000 2.132 37 G HA2 -0.223 3.738 3.960 0.001 0.000 0.234 37 G HA3 -0.223 3.738 3.960 0.001 0.000 0.234 37 G C -0.498 174.045 174.900 -0.595 0.000 0.989 37 G CA -0.409 44.272 45.100 -0.698 0.000 0.676 37 G HN 0.467 nan 8.290 nan 0.000 0.522 38 Y N -0.631 119.534 120.300 -0.224 0.000 2.553 38 Y HA 0.743 5.294 4.550 0.001 0.000 0.347 38 Y C 0.505 176.357 175.900 -0.079 0.000 1.019 38 Y CA -1.072 56.956 58.100 -0.120 0.000 1.032 38 Y CB 1.729 40.128 38.460 -0.101 0.000 1.284 38 Y HN 0.416 nan 8.280 nan 0.000 0.466 39 R N 0.266 120.830 120.500 0.106 0.000 2.867 39 R HA 0.962 5.303 4.340 0.001 0.000 0.268 39 R C -1.219 175.117 176.300 0.060 0.000 1.014 39 R CA -0.956 55.175 56.100 0.052 0.000 0.946 39 R CB 2.179 32.490 30.300 0.018 0.000 1.208 39 R HN 0.677 nan 8.270 nan 0.000 0.477 40 S N -0.196 115.526 115.700 0.036 0.000 2.636 40 S HA 0.241 4.712 4.470 0.001 0.000 0.266 40 S C -0.119 174.493 174.600 0.020 0.000 1.147 40 S CA -0.961 57.257 58.200 0.030 0.000 0.815 40 S CB 0.628 63.845 63.200 0.028 0.000 1.119 40 S HN 0.420 nan 8.310 nan 0.000 0.470 41 L N 1.130 122.364 121.223 0.018 0.000 2.156 41 L HA 0.495 4.836 4.340 0.001 0.000 0.208 41 L C 1.505 178.382 176.870 0.013 0.000 1.095 41 L CA 2.112 56.961 54.840 0.014 0.000 0.770 41 L CB -0.833 41.234 42.059 0.014 0.000 0.914 41 L HN 1.070 nan 8.230 nan 0.000 0.439 42 G N -2.690 106.119 108.800 0.014 0.000 2.554 42 G HA2 0.156 4.117 3.960 0.001 0.000 0.306 42 G HA3 0.156 4.117 3.960 0.001 0.000 0.306 42 G C -1.300 173.609 174.900 0.016 0.000 1.320 42 G CA -0.796 44.312 45.100 0.013 0.000 0.800 42 G HN -0.176 nan 8.290 nan 0.000 0.481 43 N N 0.680 119.391 118.700 0.018 0.000 2.452 43 N HA 0.086 4.827 4.740 0.001 0.000 0.266 43 N C 0.387 175.921 175.510 0.040 0.000 1.209 43 N CA 0.219 53.285 53.050 0.027 0.000 0.929 43 N CB 0.818 39.320 38.487 0.025 0.000 1.063 43 N HN 0.300 nan 8.380 nan 0.000 0.472 44 I N 4.663 125.258 120.570 0.041 0.000 2.573 44 I HA 0.000 4.171 4.170 0.001 0.000 0.295 44 I C 0.629 176.790 176.117 0.072 0.000 1.141 44 I CA 0.298 61.615 61.300 0.028 0.000 1.364 44 I CB -0.140 37.849 38.000 -0.018 0.000 1.447 44 I HN 0.241 nan 8.210 nan 0.000 0.571 45 I N 7.014 127.628 120.570 0.073 0.000 2.325 45 I HA 0.243 4.413 4.170 0.001 0.000 0.291 45 I C 0.453 176.643 176.117 0.121 0.000 1.019 45 I CA -0.271 61.103 61.300 0.123 0.000 1.302 45 I CB 0.899 38.960 38.000 0.101 0.000 1.401 45 I HN 0.449 nan 8.210 nan 0.000 0.485 46 M N 5.819 125.537 119.600 0.196 0.000 2.368 46 M HA 0.576 5.056 4.480 0.001 0.000 0.311 46 M C -0.470 176.024 176.300 0.323 0.000 1.168 46 M CA -0.652 54.776 55.300 0.213 0.000 1.044 46 M CB 2.029 34.759 32.600 0.216 0.000 1.506 46 M HN 0.238 nan 8.290 nan 0.000 0.475 47 V N 0.326 120.463 119.914 0.372 0.000 3.012 47 V HA 0.266 4.387 4.120 0.001 0.000 0.307 47 V C -1.205 174.997 176.094 0.180 0.000 1.166 47 V CA -1.076 61.417 62.300 0.321 0.000 0.974 47 V CB 2.454 34.361 31.823 0.140 0.000 1.040 47 V HN 1.032 nan 8.190 nan 0.000 0.428 48 c N 5.666 124.140 118.600 -0.209 0.000 2.265 48 c HA 0.874 5.445 4.570 0.001 0.000 0.332 48 c C 0.141 174.010 174.090 -0.368 0.000 1.248 48 c CA -0.396 55.483 56.329 -0.750 0.000 1.727 48 c CB -1.051 40.588 42.510 -1.450 0.000 2.348 48 c HN 1.013 nan 8.230 nan 0.000 0.519 49 R N 3.760 124.092 120.500 -0.280 0.000 2.594 49 R HA 0.505 4.845 4.340 0.001 0.000 0.265 49 R C -0.607 175.609 176.300 -0.140 0.000 1.070 49 R CA -0.775 55.222 56.100 -0.170 0.000 0.909 49 R CB 0.443 30.685 30.300 -0.096 0.000 1.243 49 R HN 0.566 nan 8.270 nan 0.000 0.455 50 K N 1.298 121.629 120.400 -0.115 0.000 3.162 50 K HA -0.176 4.144 4.320 0.001 0.000 0.268 50 K C 0.415 176.958 176.600 -0.094 0.000 1.062 50 K CA 0.865 57.101 56.287 -0.085 0.000 0.769 50 K CB -1.588 30.876 32.500 -0.059 0.000 1.274 50 K HN 1.243 nan 8.250 nan 0.000 0.478 51 G N 0.563 109.288 108.800 -0.125 0.000 2.323 51 G HA2 -0.321 3.640 3.960 0.001 0.000 0.292 51 G HA3 -0.321 3.640 3.960 0.001 0.000 0.292 51 G C -0.246 174.584 174.900 -0.116 0.000 1.040 51 G CA 1.226 46.255 45.100 -0.117 0.000 0.942 51 G HN 0.767 nan 8.290 nan 0.000 0.506 52 E N -2.649 117.438 120.200 -0.189 0.000 2.389 52 E HA 0.333 4.683 4.350 0.001 0.000 0.281 52 E C -1.206 175.268 176.600 -0.210 0.000 1.111 52 E CA -1.388 54.934 56.400 -0.130 0.000 0.869 52 E CB 0.269 29.952 29.700 -0.029 0.000 1.259 52 E HN 0.190 nan 8.360 nan 0.000 0.434 53 W N 2.856 124.158 121.300 0.004 0.000 2.360 53 W HA 0.406 5.066 4.660 0.000 0.000 0.344 53 W C 0.478 176.993 176.519 -0.008 0.000 1.025 53 W CA -0.495 56.854 57.345 0.006 0.000 1.480 53 W CB 1.058 30.535 29.460 0.027 0.000 1.350 53 W HN 0.471 nan 8.180 nan 0.000 0.382 54 V N 1.146 121.152 119.914 0.153 0.000 3.336 54 V HA 0.798 4.919 4.120 0.001 0.000 0.304 54 V C 0.338 176.491 176.094 0.097 0.000 1.073 54 V CA -1.228 61.125 62.300 0.090 0.000 1.074 54 V CB 0.966 32.811 31.823 0.037 0.000 1.161 54 V HN 0.440 nan 8.190 nan 0.000 0.460 55 A N 1.788 124.635 122.820 0.046 0.000 2.280 55 A HA 0.556 4.877 4.320 0.001 0.000 0.320 55 A C 0.719 178.322 177.584 0.031 0.000 1.366 55 A CA -0.407 51.645 52.037 0.025 0.000 0.938 55 A CB 0.373 19.366 19.000 -0.012 0.000 1.157 55 A HN 1.223 nan 8.150 nan 0.000 0.536 56 L N 2.410 123.664 121.223 0.050 0.000 2.131 56 L HA -0.073 4.267 4.340 0.001 0.000 0.210 56 L C 0.411 177.299 176.870 0.029 0.000 1.092 56 L CA 1.322 56.189 54.840 0.045 0.000 0.759 56 L CB -0.018 42.080 42.059 0.064 0.000 0.903 56 L HN 0.795 nan 8.230 nan 0.000 0.435 57 N N -0.371 118.342 118.700 0.022 0.000 2.976 57 N HA 0.190 4.930 4.740 0.001 0.000 0.255 57 N C -2.088 173.422 175.510 -0.001 0.000 1.312 57 N CA -1.095 51.962 53.050 0.012 0.000 0.897 57 N CB 1.166 39.661 38.487 0.014 0.000 1.184 57 N HN 0.047 nan 8.380 nan 0.000 0.497 58 P HA -0.110 nan 4.420 nan 0.000 0.216 58 P C 1.131 178.428 177.300 -0.005 0.000 1.153 58 P CA 0.827 63.924 63.100 -0.005 0.000 0.844 58 P CB 0.502 32.201 31.700 -0.001 0.000 0.787 59 L N -1.316 119.907 121.223 0.000 0.000 2.056 59 L HA -0.063 4.277 4.340 0.001 0.000 0.207 59 L C 1.725 178.596 176.870 0.002 0.000 1.078 59 L CA 0.564 55.406 54.840 0.002 0.000 0.749 59 L CB -0.526 41.536 42.059 0.005 0.000 0.901 59 L HN -0.076 nan 8.230 nan 0.000 0.433 60 R N 1.599 122.101 120.500 0.003 0.000 2.484 60 R HA 0.085 4.426 4.340 0.001 0.000 0.293 60 R C -0.922 175.377 176.300 -0.003 0.000 1.023 60 R CA 0.560 56.662 56.100 0.004 0.000 1.037 60 R CB 0.346 30.651 30.300 0.007 0.000 0.951 60 R HN 0.112 nan 8.270 nan 0.000 0.418 61 K N 3.166 123.568 120.400 0.003 0.000 2.532 61 K HA 0.337 4.658 4.320 0.001 0.000 0.265 61 K C -1.392 175.220 176.600 0.019 0.000 0.948 61 K CA -0.812 55.475 56.287 0.000 0.000 0.842 61 K CB 2.130 34.632 32.500 0.003 0.000 1.392 61 K HN 0.485 nan 8.250 nan 0.000 0.436 62 c N 2.529 121.139 118.600 0.018 0.000 2.325 62 c HA 0.354 4.925 4.570 0.001 0.000 0.347 62 c C -0.210 173.984 174.090 0.173 0.000 1.263 62 c CA -0.556 55.815 56.329 0.070 0.000 1.806 62 c CB 0.055 42.566 42.510 0.003 0.000 2.405 62 c HN 0.523 nan 8.230 nan 0.000 0.537 63 Q N 1.843 121.761 119.800 0.196 0.000 2.297 63 Q HA 0.356 4.696 4.340 0.001 0.000 0.268 63 Q C -0.419 175.659 176.000 0.130 0.000 1.045 63 Q CA -0.607 55.310 55.803 0.189 0.000 0.861 63 Q CB 1.487 30.273 28.738 0.081 0.000 1.344 63 Q HN 0.631 nan 8.270 nan 0.000 0.452 64 K N 1.463 121.827 120.400 -0.061 0.000 2.484 64 K HA -0.011 4.309 4.320 0.001 0.000 0.280 64 K C 0.323 176.790 176.600 -0.222 0.000 1.013 64 K CA 0.218 56.266 56.287 -0.398 0.000 1.029 64 K CB 0.472 32.826 32.500 -0.243 0.000 0.902 64 K HN 0.328 nan 8.250 nan 0.000 0.481 65 R N 4.289 124.620 120.500 -0.280 0.000 2.484 65 R HA 0.035 4.376 4.340 0.001 0.000 0.293 65 R C -2.284 173.961 176.300 -0.092 0.000 1.023 65 R CA -1.227 54.787 56.100 -0.144 0.000 1.037 65 R CB 0.301 30.503 30.300 -0.163 0.000 0.951 65 R HN 0.258 nan 8.270 nan 0.000 0.418 66 P HA 0.120 nan 4.420 nan 0.000 0.282 66 P C -0.844 176.454 177.300 -0.003 0.000 1.274 66 P CA -0.423 62.679 63.100 0.004 0.000 0.770 66 P CB 0.772 32.495 31.700 0.040 0.000 0.867 67 c N 3.659 122.244 118.600 -0.024 0.000 2.365 67 c HA 0.646 5.216 4.570 0.001 0.000 0.351 67 c C 1.643 175.844 174.090 0.185 0.000 1.240 67 c CA -0.186 56.103 56.329 -0.067 0.000 2.062 67 c CB 0.774 42.957 42.510 -0.545 0.000 2.387 67 c HN 0.713 nan 8.230 nan 0.000 0.537 68 G N 0.822 109.762 108.800 0.232 0.000 2.661 68 G HA2 0.060 4.020 3.960 0.001 0.000 0.272 68 G HA3 0.060 4.020 3.960 0.001 0.000 0.272 68 G C 0.016 175.049 174.900 0.222 0.000 1.296 68 G CA -0.143 45.102 45.100 0.242 0.000 0.998 68 G HN 0.902 nan 8.290 nan 0.000 0.553 69 H N 1.341 120.362 119.070 -0.082 0.000 2.886 69 H HA 0.055 4.611 4.556 0.000 0.000 0.329 69 H C -0.917 173.998 175.328 -0.688 0.000 1.044 69 H CA -1.066 54.705 56.048 -0.462 0.000 1.456 69 H CB 1.593 31.227 29.762 -0.212 0.000 1.464 69 H HN 0.141 nan 8.280 nan 0.000 0.573 70 P HA -0.061 nan 4.420 nan 0.000 0.219 70 P C 0.255 177.019 177.300 -0.894 0.000 1.146 70 P CA 1.388 63.352 63.100 -1.893 0.000 0.808 70 P CB 0.303 30.632 31.700 -2.284 0.000 0.779 71 G N 0.198 108.766 108.800 -0.387 0.000 2.788 71 G HA2 -0.102 3.858 3.960 0.001 0.000 0.686 71 G HA3 -0.102 3.858 3.960 0.001 0.000 0.686 71 G C -1.429 173.492 174.900 0.035 0.000 1.147 71 G CA -0.738 44.344 45.100 -0.031 0.000 0.755 71 G HN 0.092 nan 8.290 nan 0.000 0.634 72 D N 0.282 120.771 120.400 0.148 0.000 2.168 72 D HA 0.635 5.276 4.640 0.001 0.000 0.246 72 D C 0.380 176.730 176.300 0.083 0.000 1.050 72 D CA 0.246 54.375 54.000 0.214 0.000 0.857 72 D CB 1.890 42.801 40.800 0.186 0.000 1.169 72 D HN 0.468 nan 8.370 nan 0.000 0.453 73 T N 1.541 116.165 114.554 0.117 0.000 2.829 73 T HA 0.449 4.799 4.350 0.001 0.000 0.282 73 T C -2.540 172.093 174.700 -0.112 0.000 0.990 73 T CA -2.135 59.957 62.100 -0.014 0.000 1.028 73 T CB 1.108 69.969 68.868 -0.013 0.000 0.951 73 T HN -0.000 nan 8.240 nan 0.000 0.460 74 P HA 0.157 nan 4.420 nan 0.000 0.262 74 P C -0.250 176.664 177.300 -0.643 0.000 1.182 74 P CA 0.297 62.999 63.100 -0.663 0.000 0.761 74 P CB -0.318 30.916 31.700 -0.777 0.000 0.795 75 F N 0.487 120.280 119.950 -0.262 0.000 3.080 75 F HA -0.142 4.386 4.527 0.002 0.000 0.292 75 F C 0.818 176.427 175.800 -0.319 0.000 0.891 75 F CA 0.950 58.654 58.000 -0.492 0.000 1.086 75 F CB -2.366 35.912 39.000 -1.202 0.000 1.095 75 F HN 0.510 nan 8.300 nan 0.000 0.633 76 G N -0.781 107.984 108.800 -0.058 0.000 2.720 76 G HA2 0.704 4.665 3.960 0.001 0.000 0.295 76 G HA3 0.704 4.665 3.960 0.001 0.000 0.295 76 G C -0.815 174.117 174.900 0.054 0.000 1.437 76 G CA -0.164 44.957 45.100 0.034 0.000 0.886 76 G HN 0.563 nan 8.290 nan 0.000 0.509 77 T N -1.760 112.826 114.554 0.054 0.000 2.916 77 T HA 0.849 5.199 4.350 0.001 0.000 0.292 77 T C -0.771 173.907 174.700 -0.036 0.000 1.064 77 T CA -0.854 61.231 62.100 -0.025 0.000 1.011 77 T CB 1.939 70.746 68.868 -0.101 0.000 1.152 77 T HN 1.519 nan 8.240 nan 0.000 0.510 78 F N -1.204 118.586 119.950 -0.268 0.000 2.613 78 F HA 0.876 5.403 4.527 0.000 0.000 0.314 78 F C -0.885 174.769 175.800 -0.244 0.000 1.075 78 F CA -0.939 56.794 58.000 -0.446 0.000 0.945 78 F CB 1.530 39.887 39.000 -1.072 0.000 1.310 78 F HN 0.705 nan 8.300 nan 0.000 0.467 79 T N 2.696 117.254 114.554 0.007 0.000 2.916 79 T HA 0.600 4.950 4.350 0.001 0.000 0.292 79 T C -1.531 173.264 174.700 0.158 0.000 1.055 79 T CA -0.580 61.526 62.100 0.009 0.000 1.009 79 T CB 2.027 70.885 68.868 -0.016 0.000 1.118 79 T HN 0.711 nan 8.240 nan 0.000 0.497 80 L N 1.946 123.251 121.223 0.136 0.000 2.309 80 L HA 0.623 4.964 4.340 0.001 0.000 0.282 80 L C -0.132 176.793 176.870 0.091 0.000 1.036 80 L CA 0.162 55.105 54.840 0.171 0.000 0.806 80 L CB 1.469 43.631 42.059 0.171 0.000 1.220 80 L HN 0.697 nan 8.230 nan 0.000 0.429 81 T N 2.828 117.438 114.554 0.094 0.000 2.807 81 T HA 0.578 4.928 4.350 0.001 0.000 0.279 81 T C 0.308 175.019 174.700 0.018 0.000 0.993 81 T CA 0.019 62.144 62.100 0.042 0.000 0.970 81 T CB 1.366 70.252 68.868 0.030 0.000 0.950 81 T HN 0.946 nan 8.240 nan 0.000 0.441 82 G N 1.672 110.469 108.800 -0.005 0.000 2.225 82 G HA2 0.271 4.231 3.960 0.001 0.000 0.264 82 G HA3 0.271 4.231 3.960 0.001 0.000 0.264 82 G C 0.421 175.306 174.900 -0.025 0.000 1.060 82 G CA 0.003 45.089 45.100 -0.024 0.000 0.833 82 G HN 1.513 nan 8.290 nan 0.000 0.498 83 G N -0.781 108.009 108.800 -0.017 0.000 2.369 83 G HA2 0.488 4.449 3.960 0.001 0.000 0.307 83 G HA3 0.488 4.449 3.960 0.001 0.000 0.307 83 G C -0.124 174.756 174.900 -0.034 0.000 1.327 83 G CA 0.233 45.316 45.100 -0.027 0.000 0.963 83 G HN 1.602 nan 8.290 nan 0.000 0.590 84 N N -1.411 117.251 118.700 -0.063 0.000 2.194 84 N HA 0.358 5.099 4.740 0.001 0.000 0.231 84 N C -0.313 175.081 175.510 -0.192 0.000 1.247 84 N CA 0.205 53.193 53.050 -0.103 0.000 0.884 84 N CB 1.203 39.640 38.487 -0.084 0.000 1.146 84 N HN 0.701 nan 8.380 nan 0.000 0.516 85 V N 0.825 120.633 119.914 -0.177 0.000 2.876 85 V HA 0.443 4.564 4.120 0.001 0.000 0.312 85 V C -0.758 175.252 176.094 -0.141 0.000 1.085 85 V CA -0.863 61.295 62.300 -0.237 0.000 0.945 85 V CB 1.672 33.429 31.823 -0.109 0.000 1.017 85 V HN -0.091 nan 8.190 nan 0.000 0.428 86 F N 2.281 122.287 119.950 0.094 0.000 2.678 86 F HA 0.380 4.908 4.527 0.001 0.000 0.358 86 F C 0.874 176.656 175.800 -0.030 0.000 1.256 86 F CA -0.176 57.895 58.000 0.118 0.000 1.278 86 F CB -0.848 38.311 39.000 0.265 0.000 1.681 86 F HN 0.504 nan 8.300 nan 0.000 0.661 87 E N -0.639 119.589 120.200 0.047 0.000 2.316 87 E HA 0.207 4.558 4.350 0.001 0.000 0.258 87 E C -1.137 175.383 176.600 -0.133 0.000 0.952 87 E CA -1.429 54.942 56.400 -0.048 0.000 0.818 87 E CB 1.502 31.174 29.700 -0.046 0.000 1.260 87 E HN 0.260 nan 8.360 nan 0.000 0.416 88 Y N 0.520 120.664 120.300 -0.261 0.000 2.677 88 Y HA 0.233 4.783 4.550 0.000 0.000 0.335 88 Y C 0.866 176.640 175.900 -0.210 0.000 1.162 88 Y CA 1.568 59.499 58.100 -0.281 0.000 1.483 88 Y CB -0.056 38.206 38.460 -0.331 0.000 1.209 88 Y HN 0.654 nan 8.280 nan 0.000 0.528 89 G N 3.557 111.908 108.800 -0.749 0.000 2.205 89 G HA2 -0.157 3.803 3.960 0.001 0.000 0.180 89 G HA3 -0.157 3.803 3.960 0.001 0.000 0.180 89 G C -0.502 174.217 174.900 -0.303 0.000 1.004 89 G CA -0.214 44.510 45.100 -0.626 0.000 0.670 89 G HN 1.365 nan 8.290 nan 0.000 0.496 90 V N -1.858 117.922 119.914 -0.223 0.000 2.713 90 V HA 0.894 5.015 4.120 0.001 0.000 0.307 90 V C -0.014 176.094 176.094 0.023 0.000 1.052 90 V CA -0.992 61.270 62.300 -0.064 0.000 0.967 90 V CB 2.048 33.893 31.823 0.036 0.000 1.019 90 V HN 0.353 nan 8.190 nan 0.000 0.459 91 K N 2.383 122.849 120.400 0.109 0.000 2.324 91 K HA 0.784 5.104 4.320 0.001 0.000 0.253 91 K C -0.756 176.005 176.600 0.268 0.000 0.932 91 K CA -0.577 55.822 56.287 0.186 0.000 0.799 91 K CB 2.032 34.550 32.500 0.031 0.000 1.154 91 K HN 1.136 nan 8.250 nan 0.000 0.425 92 A N 4.101 127.121 122.820 0.333 0.000 2.322 92 A HA 0.382 4.702 4.320 0.001 0.000 0.327 92 A C -0.673 177.018 177.584 0.177 0.000 1.394 92 A CA -0.654 51.469 52.037 0.142 0.000 0.921 92 A CB 0.499 19.342 19.000 -0.262 0.000 1.153 92 A HN 0.410 nan 8.150 nan 0.000 0.523 93 V N 3.549 123.555 119.914 0.153 0.000 2.461 93 V HA 0.240 4.361 4.120 0.001 0.000 0.275 93 V C -0.517 175.649 176.094 0.120 0.000 1.047 93 V CA -0.124 62.300 62.300 0.206 0.000 0.955 93 V CB 0.103 32.017 31.823 0.153 0.000 0.988 93 V HN 0.720 nan 8.190 nan 0.000 0.471 94 Y N 2.142 122.512 120.300 0.117 0.000 2.419 94 Y HA 0.654 5.205 4.550 0.001 0.000 0.328 94 Y C 0.692 176.636 175.900 0.073 0.000 1.162 94 Y CA -0.538 57.623 58.100 0.103 0.000 1.174 94 Y CB 2.113 40.599 38.460 0.042 0.000 1.228 94 Y HN 0.570 nan 8.280 nan 0.000 0.473 95 T N 1.719 116.390 114.554 0.194 0.000 2.971 95 T HA 0.325 4.676 4.350 0.001 0.000 0.304 95 T C -0.934 173.826 174.700 0.100 0.000 1.038 95 T CA -0.704 61.465 62.100 0.116 0.000 1.007 95 T CB 0.532 69.439 68.868 0.064 0.000 1.055 95 T HN 0.635 nan 8.240 nan 0.000 0.451 96 c N 3.195 121.846 118.600 0.086 0.000 2.604 96 c HA 0.337 4.908 4.570 0.001 0.000 0.396 96 c C 1.365 175.490 174.090 0.058 0.000 1.282 96 c CA -0.722 55.654 56.329 0.079 0.000 2.292 96 c CB -0.562 42.009 42.510 0.102 0.000 2.633 96 c HN 0.870 nan 8.230 nan 0.000 0.620 97 N N 0.608 119.337 118.700 0.048 0.000 2.354 97 N HA 0.126 4.867 4.740 0.001 0.000 0.246 97 N C -0.135 175.422 175.510 0.078 0.000 1.285 97 N CA -0.467 52.614 53.050 0.051 0.000 0.925 97 N CB 0.394 38.898 38.487 0.028 0.000 1.174 97 N HN 0.727 nan 8.380 nan 0.000 0.478 98 E N -0.091 120.125 120.200 0.027 0.000 2.465 98 E HA -0.011 4.340 4.350 0.001 0.000 0.260 98 E C 0.658 177.085 176.600 -0.288 0.000 0.980 98 E CA 0.490 56.829 56.400 -0.103 0.000 0.927 98 E CB 0.080 29.741 29.700 -0.064 0.000 0.934 98 E HN 0.779 nan 8.360 nan 0.000 0.459 99 G N 3.395 111.785 108.800 -0.683 0.000 2.179 99 G HA2 -0.297 3.663 3.960 0.001 0.000 0.260 99 G HA3 -0.297 3.663 3.960 0.001 0.000 0.260 99 G C -0.586 173.918 174.900 -0.660 0.000 0.977 99 G CA 0.384 44.745 45.100 -1.231 0.000 0.641 99 G HN 0.536 nan 8.290 nan 0.000 0.533 100 Y N 0.124 120.243 120.300 -0.302 0.000 2.376 100 Y HA 0.667 5.218 4.550 0.002 0.000 0.340 100 Y C 0.301 176.127 175.900 -0.124 0.000 0.965 100 Y CA -0.727 57.268 58.100 -0.175 0.000 1.078 100 Y CB 1.888 40.288 38.460 -0.100 0.000 1.193 100 Y HN 0.205 nan 8.280 nan 0.000 0.452 101 Q N 2.582 122.395 119.800 0.021 0.000 2.306 101 Q HA 0.488 4.829 4.340 0.001 0.000 0.265 101 Q C -1.529 174.492 176.000 0.034 0.000 1.022 101 Q CA -1.268 54.534 55.803 -0.002 0.000 0.853 101 Q CB 1.717 30.421 28.738 -0.056 0.000 1.327 101 Q HN 0.717 nan 8.270 nan 0.000 0.449 102 L N 4.513 125.750 121.223 0.023 0.000 2.361 102 L HA 0.233 4.573 4.340 0.001 0.000 0.278 102 L C -1.159 175.710 176.870 -0.001 0.000 1.113 102 L CA -0.141 54.712 54.840 0.020 0.000 0.849 102 L CB 0.576 42.646 42.059 0.018 0.000 1.155 102 L HN 0.620 nan 8.230 nan 0.000 0.452 103 L N 7.361 128.580 121.223 -0.006 0.000 2.315 103 L HA 0.703 5.043 4.340 0.001 0.000 0.283 103 L C 0.473 177.319 176.870 -0.039 0.000 1.089 103 L CA 1.197 56.025 54.840 -0.020 0.000 0.833 103 L CB -0.314 41.735 42.059 -0.016 0.000 1.170 103 L HN 0.959 nan 8.230 nan 0.000 0.442 104 G N 4.470 113.248 108.800 -0.037 0.000 2.631 104 G HA2 -0.168 3.792 3.960 0.001 0.000 0.504 104 G HA3 -0.168 3.792 3.960 0.001 0.000 0.504 104 G C 0.022 174.896 174.900 -0.043 0.000 1.306 104 G CA 0.087 45.158 45.100 -0.047 0.000 0.897 104 G HN 0.697 nan 8.290 nan 0.000 0.520 105 E N -1.111 119.058 120.200 -0.051 0.000 2.541 105 E HA 0.319 4.670 4.350 0.001 0.000 0.219 105 E C 1.061 177.623 176.600 -0.063 0.000 0.922 105 E CA -0.087 56.292 56.400 -0.035 0.000 1.095 105 E CB 0.288 29.979 29.700 -0.016 0.000 1.112 105 E HN 0.532 nan 8.360 nan 0.000 0.516 106 I N 3.091 123.581 120.570 -0.134 0.000 2.308 106 I HA 0.101 4.271 4.170 0.001 0.000 0.293 106 I C 0.390 176.344 176.117 -0.271 0.000 1.078 106 I CA -0.210 60.920 61.300 -0.284 0.000 1.292 106 I CB 0.467 38.245 38.000 -0.370 0.000 1.423 106 I HN 0.054 nan 8.210 nan 0.000 0.493 107 N N 6.437 125.032 118.700 -0.174 0.000 2.214 107 N HA -0.014 4.727 4.740 0.001 0.000 0.214 107 N C -0.515 175.067 175.510 0.121 0.000 1.132 107 N CA -0.264 52.772 53.050 -0.023 0.000 0.856 107 N CB 0.084 38.625 38.487 0.089 0.000 1.020 107 N HN 0.517 nan 8.380 nan 0.000 0.509 108 Y N -1.389 118.963 120.300 0.087 0.000 2.562 108 Y HA 0.719 5.269 4.550 0.000 0.000 0.343 108 Y C -0.516 175.451 175.900 0.111 0.000 1.025 108 Y CA -1.600 56.592 58.100 0.154 0.000 1.082 108 Y CB 1.299 39.831 38.460 0.121 0.000 1.264 108 Y HN -0.227 nan 8.280 nan 0.000 0.478 109 R N 2.049 122.822 120.500 0.456 0.000 2.473 109 R HA 0.237 4.578 4.340 0.001 0.000 0.303 109 R C -1.434 175.220 176.300 0.589 0.000 1.002 109 R CA -0.636 55.704 56.100 0.400 0.000 0.884 109 R CB 1.775 32.176 30.300 0.168 0.000 1.173 109 R HN 0.933 nan 8.270 nan 0.000 0.464 110 E N 2.744 123.228 120.200 0.473 0.000 2.146 110 E HA 0.079 4.430 4.350 0.001 0.000 0.282 110 E C -0.753 175.891 176.600 0.072 0.000 0.989 110 E CA -0.462 56.088 56.400 0.250 0.000 0.799 110 E CB 1.091 30.857 29.700 0.110 0.000 1.088 110 E HN 0.508 nan 8.360 nan 0.000 0.397 111 c N 5.965 124.396 118.600 -0.281 0.000 2.663 111 c HA 0.156 4.727 4.570 0.001 0.000 0.398 111 c C 0.122 174.019 174.090 -0.322 0.000 1.356 111 c CA -0.207 55.683 56.329 -0.732 0.000 1.629 111 c CB -1.006 40.806 42.510 -1.163 0.000 2.402 111 c HN 0.745 nan 8.230 nan 0.000 0.598 112 D N 2.267 122.571 120.400 -0.160 0.000 2.592 112 D HA 0.280 4.920 4.640 0.001 0.000 0.259 112 D C 1.485 177.857 176.300 0.119 0.000 1.144 112 D CA 0.389 54.432 54.000 0.072 0.000 1.080 112 D CB 1.979 42.814 40.800 0.057 0.000 1.225 112 D HN 0.622 nan 8.370 nan 0.000 0.619 113 T N -1.817 112.805 114.554 0.115 0.000 2.737 113 T HA -0.221 4.129 4.350 0.001 0.000 0.269 113 T C 1.226 175.876 174.700 -0.085 0.000 1.040 113 T CA 1.540 63.575 62.100 -0.108 0.000 1.142 113 T CB -0.010 68.767 68.868 -0.153 0.000 0.861 113 T HN 0.255 nan 8.240 nan 0.000 0.456 114 D N 1.708 122.082 120.400 -0.043 0.000 2.262 114 D HA 0.301 4.942 4.640 0.001 0.000 0.212 114 D C 1.043 177.317 176.300 -0.044 0.000 0.964 114 D CA 1.213 55.190 54.000 -0.038 0.000 0.875 114 D CB 0.446 41.236 40.800 -0.017 0.000 0.996 114 D HN 0.678 nan 8.370 nan 0.000 0.497 115 G N -1.368 107.397 108.800 -0.058 0.000 2.325 115 G HA2 0.226 4.186 3.960 0.001 0.000 0.295 115 G HA3 0.226 4.186 3.960 0.001 0.000 0.295 115 G C -1.652 173.185 174.900 -0.105 0.000 1.274 115 G CA -0.856 44.191 45.100 -0.088 0.000 0.857 115 G HN 0.038 nan 8.290 nan 0.000 0.499 116 W N 1.080 122.369 121.300 -0.019 0.000 2.210 116 W HA 0.479 5.139 4.660 -0.001 0.000 0.330 116 W C 0.902 177.414 176.519 -0.011 0.000 1.334 116 W CA 0.326 57.655 57.345 -0.026 0.000 1.227 116 W CB 0.783 30.199 29.460 -0.072 0.000 1.178 116 W HN 0.349 nan 8.180 nan 0.000 0.560 117 T N 6.019 120.727 114.554 0.256 0.000 2.913 117 T HA 0.109 4.459 4.350 0.001 0.000 0.297 117 T C 0.212 174.988 174.700 0.126 0.000 1.029 117 T CA -0.039 62.160 62.100 0.165 0.000 1.104 117 T CB 0.257 69.228 68.868 0.172 0.000 0.964 117 T HN 0.521 nan 8.240 nan 0.000 0.532 118 N N 1.393 120.124 118.700 0.052 0.000 5.393 118 N HA -0.150 4.591 4.740 0.001 0.000 0.330 118 N C -1.263 174.220 175.510 -0.045 0.000 0.915 118 N CA 0.511 53.548 53.050 -0.022 0.000 1.070 118 N CB -0.544 37.890 38.487 -0.088 0.000 0.848 118 N HN 0.613 nan 8.380 nan 0.000 0.486 119 D N 0.187 120.521 120.400 -0.109 0.000 2.414 119 D HA 0.558 5.198 4.640 0.001 0.000 0.241 119 D C 0.149 176.302 176.300 -0.246 0.000 1.008 119 D CA -0.525 53.391 54.000 -0.140 0.000 1.001 119 D CB 0.711 41.440 40.800 -0.117 0.000 1.277 119 D HN 0.406 nan 8.370 nan 0.000 0.538 120 I N 2.134 122.536 120.570 -0.280 0.000 2.664 120 I HA 0.066 4.236 4.170 0.001 0.000 0.284 120 I C -1.894 173.958 176.117 -0.443 0.000 1.154 120 I CA -1.179 59.853 61.300 -0.448 0.000 1.402 120 I CB -0.172 37.632 38.000 -0.326 0.000 1.395 120 I HN 0.008 nan 8.210 nan 0.000 0.545 121 P HA 0.054 nan 4.420 nan 0.000 0.265 121 P C -0.603 176.547 177.300 -0.249 0.000 1.187 121 P CA 0.152 63.005 63.100 -0.411 0.000 0.766 121 P CB 0.402 31.818 31.700 -0.473 0.000 0.820 122 I N 2.973 123.462 120.570 -0.134 0.000 2.412 122 I HA 0.216 4.386 4.170 0.001 0.000 0.296 122 I C -0.044 176.079 176.117 0.009 0.000 0.987 122 I CA -0.650 60.617 61.300 -0.054 0.000 1.180 122 I CB 0.978 38.954 38.000 -0.039 0.000 1.340 122 I HN 0.299 nan 8.210 nan 0.000 0.455 123 c N 5.195 123.840 118.600 0.075 0.000 2.329 123 c HA 0.517 5.088 4.570 0.001 0.000 0.329 123 c C 0.322 174.558 174.090 0.243 0.000 1.275 123 c CA -0.661 55.757 56.329 0.148 0.000 1.726 123 c CB 0.752 43.353 42.510 0.152 0.000 2.291 123 c HN 0.693 nan 8.230 nan 0.000 0.514 124 E N 0.997 121.318 120.200 0.200 0.000 2.222 124 E HA 0.372 4.722 4.350 0.001 0.000 0.267 124 E C -0.772 175.828 176.600 -0.001 0.000 0.884 124 E CA -0.547 55.933 56.400 0.133 0.000 0.764 124 E CB 2.234 31.951 29.700 0.029 0.000 1.169 124 E HN 0.507 nan 8.360 nan 0.000 0.413 125 V N 4.142 123.878 119.914 -0.296 0.000 2.599 125 V HA 0.001 4.121 4.120 0.001 0.000 0.300 125 V C 0.285 176.154 176.094 -0.375 0.000 1.034 125 V CA -0.174 61.642 62.300 -0.806 0.000 1.115 125 V CB 0.602 31.846 31.823 -0.964 0.000 0.934 125 V HN 0.512 nan 8.190 nan 0.000 0.485 126 V N 5.236 124.941 119.914 -0.348 0.000 2.999 126 V HA 0.392 4.513 4.120 0.001 0.000 0.307 126 V C 0.087 176.095 176.094 -0.143 0.000 1.084 126 V CA -0.325 61.846 62.300 -0.217 0.000 1.155 126 V CB 0.211 31.895 31.823 -0.232 0.000 0.975 126 V HN 0.968 nan 8.190 nan 0.000 0.490 127 K N 2.693 123.005 120.400 -0.146 0.000 2.435 127 K HA 0.724 5.045 4.320 0.001 0.000 0.251 127 K C -1.426 175.058 176.600 -0.194 0.000 0.954 127 K CA -0.581 55.637 56.287 -0.114 0.000 0.820 127 K CB 2.177 34.645 32.500 -0.054 0.000 1.292 127 K HN 0.845 nan 8.250 nan 0.000 0.436 128 c N 1.582 120.049 118.600 -0.223 0.000 2.493 128 c HA 0.440 5.011 4.570 0.001 0.000 0.326 128 c C -0.198 173.898 174.090 0.010 0.000 1.200 128 c CA -1.098 55.035 56.329 -0.326 0.000 1.739 128 c CB 0.285 42.178 42.510 -1.027 0.000 2.300 128 c HN 0.656 nan 8.230 nan 0.000 0.500 129 L N 3.789 125.104 121.223 0.154 0.000 2.525 129 L HA 0.173 4.514 4.340 0.001 0.000 0.278 129 L C -1.919 175.246 176.870 0.491 0.000 1.218 129 L CA -0.269 54.745 54.840 0.291 0.000 0.878 129 L CB -0.436 41.791 42.059 0.280 0.000 1.127 129 L HN 0.452 nan 8.230 nan 0.000 0.492 130 P HA 0.082 nan 4.420 nan 0.000 0.267 130 P C -1.147 176.342 177.300 0.316 0.000 1.200 130 P CA -0.177 63.164 63.100 0.402 0.000 0.772 130 P CB 0.498 32.331 31.700 0.223 0.000 0.855 131 V N -0.628 119.448 119.914 0.269 0.000 2.495 131 V HA 0.710 4.830 4.120 0.001 0.000 0.298 131 V C 0.107 176.249 176.094 0.081 0.000 1.031 131 V CA -0.695 61.639 62.300 0.056 0.000 0.871 131 V CB 1.152 32.844 31.823 -0.218 0.000 0.988 131 V HN 0.638 nan 8.190 nan 0.000 0.432 132 T N 1.700 116.283 114.554 0.047 0.000 2.927 132 T HA 0.795 5.146 4.350 0.001 0.000 0.281 132 T C 0.347 175.080 174.700 0.055 0.000 0.998 132 T CA -0.098 62.029 62.100 0.045 0.000 1.019 132 T CB 1.534 70.414 68.868 0.020 0.000 1.061 132 T HN 1.702 nan 8.240 nan 0.000 0.518 133 A N 2.768 125.617 122.820 0.048 0.000 2.454 133 A HA 0.545 4.865 4.320 0.001 0.000 0.260 133 A C -2.179 175.406 177.584 0.001 0.000 1.106 133 A CA -1.294 50.777 52.037 0.057 0.000 0.780 133 A CB -0.958 18.060 19.000 0.030 0.000 1.044 133 A HN 0.716 nan 8.150 nan 0.000 0.498 134 P HA 0.174 nan 4.420 nan 0.000 0.269 134 P C -0.108 177.132 177.300 -0.101 0.000 1.209 134 P CA -0.177 62.859 63.100 -0.106 0.000 0.776 134 P CB 0.467 32.062 31.700 -0.175 0.000 0.876 135 E N 2.765 122.895 120.200 -0.117 0.000 2.465 135 E HA -0.056 4.295 4.350 0.001 0.000 0.260 135 E C 0.305 176.771 176.600 -0.222 0.000 0.980 135 E CA 0.510 56.828 56.400 -0.137 0.000 0.927 135 E CB -0.510 29.121 29.700 -0.115 0.000 0.934 135 E HN 0.314 nan 8.360 nan 0.000 0.459 136 N N 1.792 120.325 118.700 -0.279 0.000 2.741 136 N HA -0.171 4.569 4.740 0.001 0.000 0.251 136 N C -0.446 174.860 175.510 -0.340 0.000 1.112 136 N CA 1.416 54.175 53.050 -0.485 0.000 0.750 136 N CB -1.321 36.513 38.487 -1.089 0.000 1.119 136 N HN 0.540 nan 8.380 nan 0.000 0.561 137 G N -1.026 107.670 108.800 -0.173 0.000 2.708 137 G HA2 0.726 4.687 3.960 0.001 0.000 0.289 137 G HA3 0.726 4.687 3.960 0.001 0.000 0.289 137 G C -1.035 173.853 174.900 -0.019 0.000 1.416 137 G CA -0.612 44.442 45.100 -0.076 0.000 0.829 137 G HN 0.056 nan 8.290 nan 0.000 0.480 138 K N -0.791 119.625 120.400 0.027 0.000 2.495 138 K HA 0.523 4.843 4.320 0.001 0.000 0.268 138 K C -1.087 175.537 176.600 0.040 0.000 1.008 138 K CA -0.870 55.434 56.287 0.028 0.000 0.882 138 K CB 2.884 35.383 32.500 -0.002 0.000 1.443 138 K HN 0.316 nan 8.250 nan 0.000 0.447 139 I N 2.982 123.540 120.570 -0.020 0.000 2.347 139 I HA 0.039 4.209 4.170 0.001 0.000 0.283 139 I C 1.494 177.535 176.117 -0.125 0.000 1.058 139 I CA -0.467 60.743 61.300 -0.151 0.000 1.202 139 I CB 0.986 38.870 38.000 -0.192 0.000 1.386 139 I HN 0.514 nan 8.210 nan 0.000 0.475 140 V N 2.239 122.079 119.914 -0.124 0.000 2.343 140 V HA -0.134 3.987 4.120 0.001 0.000 0.247 140 V C 1.525 177.566 176.094 -0.087 0.000 1.051 140 V CA 1.432 63.683 62.300 -0.082 0.000 1.036 140 V CB -0.940 30.845 31.823 -0.064 0.000 0.654 140 V HN 0.754 nan 8.190 nan 0.000 0.451 141 S N 0.910 116.529 115.700 -0.135 0.000 2.546 141 S HA 0.484 4.955 4.470 0.001 0.000 0.265 141 S C 0.475 175.033 174.600 -0.070 0.000 1.190 141 S CA 0.500 58.637 58.200 -0.105 0.000 1.014 141 S CB 0.713 63.831 63.200 -0.138 0.000 1.087 141 S HN 2.531 nan 8.310 nan 0.000 0.525 142 S N -2.165 113.526 115.700 -0.016 0.000 3.175 142 S HA 0.070 4.541 4.470 0.001 0.000 0.852 142 S C -0.207 174.439 174.600 0.077 0.000 1.047 142 S CA -0.298 57.970 58.200 0.112 0.000 1.220 142 S CB -1.664 61.636 63.200 0.168 0.000 0.858 142 S HN 2.366 nan 8.310 nan 0.000 0.254 143 A N 4.563 127.435 122.820 0.086 0.000 3.074 143 A HA 0.542 4.863 4.320 0.001 0.000 0.251 143 A C 1.270 178.845 177.584 -0.015 0.000 1.695 143 A CA 0.442 52.487 52.037 0.014 0.000 1.343 143 A CB -1.246 17.751 19.000 -0.006 0.000 1.078 143 A HN 1.768 nan 8.150 nan 0.000 0.644 144 M N -0.885 118.716 119.600 0.001 0.000 7.319 144 M HA -0.181 4.299 4.480 0.001 0.000 0.173 144 M C 0.033 176.316 176.300 -0.029 0.000 0.480 144 M CA 1.096 56.391 55.300 -0.009 0.000 1.311 144 M CB -1.732 30.860 32.600 -0.013 0.000 0.421 144 M HN 0.738 nan 8.290 nan 0.000 0.185 145 E N -0.515 119.667 120.200 -0.029 0.000 6.621 145 E HA -0.124 4.226 4.350 0.001 0.000 0.289 145 E C -2.395 174.190 176.600 -0.025 0.000 1.257 145 E CA 0.377 56.753 56.400 -0.039 0.000 1.311 145 E CB -1.347 28.308 29.700 -0.076 0.000 0.936 145 E HN 0.442 nan 8.360 nan 0.000 0.298 146 P HA 0.122 nan 4.420 nan 0.000 0.266 146 P C -0.430 176.885 177.300 0.024 0.000 1.215 146 P CA 0.089 63.199 63.100 0.018 0.000 0.763 146 P CB 0.416 32.124 31.700 0.013 0.000 0.806 147 D N 0.790 121.226 120.400 0.060 0.000 2.737 147 D HA -0.208 4.433 4.640 0.001 0.000 0.238 147 D C -0.006 176.316 176.300 0.037 0.000 1.157 147 D CA 1.004 55.053 54.000 0.080 0.000 0.694 147 D CB -0.792 40.048 40.800 0.065 0.000 1.021 147 D HN 0.397 nan 8.370 nan 0.000 0.420 148 R N 0.960 121.442 120.500 -0.030 0.000 2.295 148 R HA 0.308 4.649 4.340 0.001 0.000 0.324 148 R C -0.124 176.084 176.300 -0.154 0.000 0.968 148 R CA -0.645 55.390 56.100 -0.107 0.000 0.837 148 R CB 0.906 31.101 30.300 -0.176 0.000 1.133 148 R HN 0.097 nan 8.270 nan 0.000 0.450 149 E N 3.391 123.574 120.200 -0.029 0.000 2.606 149 E HA -0.111 4.239 4.350 0.001 0.000 0.248 149 E C -0.862 175.726 176.600 -0.020 0.000 1.005 149 E CA 0.471 56.901 56.400 0.050 0.000 0.946 149 E CB 0.330 30.055 29.700 0.042 0.000 0.928 149 E HN 0.383 nan 8.360 nan 0.000 0.494 150 Y N 2.646 122.961 120.300 0.024 0.000 2.281 150 Y HA 0.195 4.745 4.550 0.001 0.000 0.337 150 Y C 0.685 176.484 175.900 -0.167 0.000 1.304 150 Y CA -0.041 57.996 58.100 -0.104 0.000 1.465 150 Y CB 0.634 39.060 38.460 -0.057 0.000 1.350 150 Y HN 0.616 nan 8.280 nan 0.000 0.575 151 H N -1.701 117.385 119.070 0.027 0.000 2.855 151 H HA 0.348 4.905 4.556 0.001 0.000 0.363 151 H C -1.346 173.937 175.328 -0.075 0.000 1.185 151 H CA -1.764 54.238 56.048 -0.076 0.000 1.174 151 H CB 0.290 29.985 29.762 -0.110 0.000 1.857 151 H HN 0.495 nan 8.280 nan 0.000 0.565 152 F N 1.425 121.340 119.950 -0.058 0.000 2.580 152 F HA 0.219 4.746 4.527 0.001 0.000 0.398 152 F C 1.457 177.249 175.800 -0.013 0.000 1.023 152 F CA 2.469 60.408 58.000 -0.101 0.000 1.188 152 F CB -0.404 38.487 39.000 -0.181 0.000 1.005 152 F HN 1.070 nan 8.300 nan 0.000 0.546 153 G N 3.907 112.314 108.800 -0.656 0.000 2.424 153 G HA2 -0.238 3.722 3.960 0.001 0.000 0.207 153 G HA3 -0.238 3.722 3.960 0.001 0.000 0.207 153 G C 0.229 174.982 174.900 -0.246 0.000 1.061 153 G CA -0.114 44.682 45.100 -0.506 0.000 0.657 153 G HN 0.674 nan 8.290 nan 0.000 0.508 154 Q N 1.466 121.162 119.800 -0.173 0.000 2.315 154 Q HA 0.482 4.822 4.340 0.001 0.000 0.289 154 Q C 0.411 176.424 176.000 0.021 0.000 1.044 154 Q CA 0.575 56.337 55.803 -0.068 0.000 0.920 154 Q CB 0.948 29.674 28.738 -0.020 0.000 1.214 154 Q HN 0.914 nan 8.270 nan 0.000 0.392 155 A N 2.575 125.413 122.820 0.030 0.000 2.337 155 A HA 0.743 5.064 4.320 0.001 0.000 0.331 155 A C -0.957 176.608 177.584 -0.032 0.000 1.137 155 A CA -0.598 51.476 52.037 0.061 0.000 0.807 155 A CB 1.397 20.409 19.000 0.020 0.000 1.250 155 A HN 0.478 nan 8.150 nan 0.000 0.468 156 V N 1.648 121.497 119.914 -0.108 0.000 2.709 156 V HA 0.587 4.708 4.120 0.001 0.000 0.308 156 V C -0.025 175.814 176.094 -0.424 0.000 1.062 156 V CA -0.694 61.386 62.300 -0.366 0.000 0.901 156 V CB 1.757 33.183 31.823 -0.662 0.000 1.003 156 V HN 0.986 nan 8.190 nan 0.000 0.425 157 R N 2.463 122.659 120.500 -0.506 0.000 2.778 157 R HA 0.740 5.081 4.340 0.001 0.000 0.277 157 R C -1.970 173.943 176.300 -0.646 0.000 0.977 157 R CA -0.528 55.335 56.100 -0.396 0.000 0.950 157 R CB 1.873 32.065 30.300 -0.181 0.000 1.165 157 R HN 0.550 nan 8.270 nan 0.000 0.474 158 F N 1.481 121.382 119.950 -0.082 0.000 2.520 158 F HA 0.498 5.025 4.527 0.001 0.000 0.322 158 F C -0.441 175.324 175.800 -0.057 0.000 1.103 158 F CA -0.781 57.169 58.000 -0.082 0.000 0.926 158 F CB 2.313 41.252 39.000 -0.102 0.000 1.154 158 F HN 0.017 nan 8.300 nan 0.000 0.453 159 V N 2.286 122.272 119.914 0.120 0.000 2.577 159 V HA 0.347 4.468 4.120 0.001 0.000 0.303 159 V C -0.553 175.571 176.094 0.050 0.000 1.042 159 V CA -0.944 61.393 62.300 0.062 0.000 0.872 159 V CB 1.808 33.645 31.823 0.022 0.000 0.998 159 V HN 0.917 nan 8.190 nan 0.000 0.423 160 c N 4.047 122.673 118.600 0.043 0.000 2.443 160 c HA 0.425 4.996 4.570 0.001 0.000 0.369 160 c C 0.845 174.961 174.090 0.043 0.000 1.241 160 c CA -0.735 55.611 56.329 0.029 0.000 2.413 160 c CB 0.377 42.927 42.510 0.066 0.000 2.451 160 c HN 0.886 nan 8.230 nan 0.000 0.595 161 N N 0.997 119.711 118.700 0.023 0.000 2.317 161 N HA 0.163 4.903 4.740 0.001 0.000 0.245 161 N C 0.026 175.642 175.510 0.177 0.000 1.294 161 N CA -0.018 53.071 53.050 0.066 0.000 0.924 161 N CB 0.228 38.719 38.487 0.007 0.000 1.186 161 N HN 0.827 nan 8.380 nan 0.000 0.495 162 S N -1.217 114.565 115.700 0.137 0.000 2.546 162 S HA 0.331 4.801 4.470 0.001 0.000 0.290 162 S C 1.214 175.896 174.600 0.137 0.000 1.290 162 S CA 0.085 58.349 58.200 0.108 0.000 1.069 162 S CB 0.130 63.367 63.200 0.062 0.000 0.846 162 S HN 0.928 nan 8.310 nan 0.000 0.495 163 G N 1.446 110.257 108.800 0.019 0.000 2.157 163 G HA2 -0.219 3.741 3.960 0.001 0.000 0.248 163 G HA3 -0.219 3.741 3.960 0.001 0.000 0.248 163 G C -0.325 174.354 174.900 -0.368 0.000 0.979 163 G CA 0.268 45.271 45.100 -0.163 0.000 0.650 163 G HN 0.827 nan 8.290 nan 0.000 0.529 164 Y N 0.239 120.521 120.300 -0.029 0.000 2.512 164 Y HA 0.622 5.172 4.550 0.001 0.000 0.348 164 Y C 0.307 176.186 175.900 -0.035 0.000 0.990 164 Y CA -0.778 57.302 58.100 -0.032 0.000 1.033 164 Y CB 1.886 40.330 38.460 -0.027 0.000 1.259 164 Y HN 0.283 nan 8.280 nan 0.000 0.461 165 K N 3.170 123.632 120.400 0.104 0.000 2.316 165 K HA 0.694 5.015 4.320 0.001 0.000 0.251 165 K C -0.713 175.911 176.600 0.039 0.000 0.934 165 K CA -0.868 55.445 56.287 0.042 0.000 0.802 165 K CB 2.336 34.828 32.500 -0.013 0.000 1.171 165 K HN 0.759 nan 8.250 nan 0.000 0.426 166 I N -1.191 119.391 120.570 0.019 0.000 2.836 166 I HA 0.176 4.347 4.170 0.001 0.000 0.285 166 I C -0.599 175.506 176.117 -0.020 0.000 1.174 166 I CA 0.044 61.342 61.300 -0.004 0.000 1.405 166 I CB 0.794 38.795 38.000 0.001 0.000 1.385 166 I HN 0.840 nan 8.210 nan 0.000 0.594 167 E N 4.101 124.275 120.200 -0.043 0.000 2.267 167 E HA 0.576 4.927 4.350 0.001 0.000 0.248 167 E C -0.287 176.274 176.600 -0.066 0.000 0.899 167 E CA -0.237 56.136 56.400 -0.045 0.000 0.764 167 E CB 1.015 30.690 29.700 -0.041 0.000 1.227 167 E HN 1.133 nan 8.360 nan 0.000 0.421 168 G N 3.489 112.258 108.800 -0.051 0.000 2.318 168 G HA2 -0.150 3.811 3.960 0.001 0.000 0.367 168 G HA3 -0.150 3.811 3.960 0.001 0.000 0.367 168 G C -1.176 173.701 174.900 -0.038 0.000 1.260 168 G CA -0.897 44.169 45.100 -0.057 0.000 1.055 168 G HN 0.494 nan 8.290 nan 0.000 0.484 169 D N 0.219 120.598 120.400 -0.035 0.000 2.382 169 D HA 0.223 4.864 4.640 0.001 0.000 0.245 169 D C 1.207 177.525 176.300 0.030 0.000 1.120 169 D CA 0.257 54.257 54.000 -0.000 0.000 0.890 169 D CB 1.966 42.770 40.800 0.008 0.000 1.201 169 D HN 0.572 nan 8.370 nan 0.000 0.433 170 E N 1.065 121.298 120.200 0.055 0.000 2.122 170 E HA -0.038 4.313 4.350 0.001 0.000 0.190 170 E C 0.018 176.701 176.600 0.138 0.000 0.977 170 E CA 0.602 57.059 56.400 0.095 0.000 0.820 170 E CB 0.559 30.292 29.700 0.055 0.000 0.770 170 E HN 0.444 nan 8.360 nan 0.000 0.462 171 E N -0.086 120.169 120.200 0.093 0.000 2.299 171 E HA 0.455 4.805 4.350 0.001 0.000 0.265 171 E C -0.608 176.048 176.600 0.093 0.000 0.911 171 E CA -0.674 55.768 56.400 0.071 0.000 0.789 171 E CB 2.079 31.805 29.700 0.043 0.000 1.246 171 E HN 0.095 nan 8.360 nan 0.000 0.427 172 M N 0.253 119.904 119.600 0.086 0.000 2.682 172 M HA 0.504 4.984 4.480 0.001 0.000 0.272 172 M C -1.643 174.787 176.300 0.217 0.000 1.232 172 M CA -0.848 54.522 55.300 0.117 0.000 0.849 172 M CB 2.840 35.503 32.600 0.106 0.000 1.695 172 M HN 0.562 nan 8.290 nan 0.000 0.481 173 H N -0.656 118.557 119.070 0.239 0.000 3.012 173 H HA 0.426 4.983 4.556 0.001 0.000 0.367 173 H C -1.509 173.851 175.328 0.053 0.000 1.211 173 H CA -0.845 55.304 56.048 0.169 0.000 1.139 173 H CB 1.507 31.259 29.762 -0.017 0.000 1.838 173 H HN 1.086 nan 8.280 nan 0.000 0.550 174 c N 3.032 121.533 118.600 -0.166 0.000 2.662 174 c HA 0.192 4.763 4.570 0.001 0.000 0.402 174 c C 1.297 175.291 174.090 -0.161 0.000 1.397 174 c CA 0.546 56.578 56.329 -0.495 0.000 1.575 174 c CB -1.434 40.745 42.510 -0.552 0.000 2.406 174 c HN 0.718 nan 8.230 nan 0.000 0.609 175 S N 3.058 118.690 115.700 -0.113 0.000 2.652 175 S HA 0.103 4.573 4.470 0.001 0.000 0.267 175 S C 1.290 176.083 174.600 0.322 0.000 1.201 175 S CA -0.093 58.174 58.200 0.112 0.000 0.996 175 S CB 0.656 63.894 63.200 0.064 0.000 1.054 175 S HN 0.919 nan 8.310 nan 0.000 0.561 176 D N 0.172 120.788 120.400 0.360 0.000 2.178 176 D HA -0.065 4.576 4.640 0.001 0.000 0.202 176 D C 1.068 177.329 176.300 -0.065 0.000 0.974 176 D CA 0.989 55.073 54.000 0.140 0.000 0.841 176 D CB -0.122 40.716 40.800 0.064 0.000 0.953 176 D HN 0.527 nan 8.370 nan 0.000 0.478 177 D N -1.189 119.180 120.400 -0.051 0.000 2.328 177 D HA 0.081 4.722 4.640 0.001 0.000 0.221 177 D C 1.051 177.031 176.300 -0.534 0.000 1.072 177 D CA 0.763 54.649 54.000 -0.190 0.000 0.850 177 D CB 0.367 41.166 40.800 -0.002 0.000 0.922 177 D HN 0.346 nan 8.370 nan 0.000 0.516 178 G N 0.334 108.881 108.800 -0.421 0.000 2.157 178 G HA2 -0.250 3.711 3.960 0.001 0.000 0.239 178 G HA3 -0.250 3.711 3.960 0.001 0.000 0.239 178 G C 0.014 174.526 174.900 -0.646 0.000 0.982 178 G CA -0.092 44.687 45.100 -0.535 0.000 0.650 178 G HN 0.208 nan 8.290 nan 0.000 0.527 179 F N -0.459 119.400 119.950 -0.152 0.000 2.458 179 F HA 0.735 5.263 4.527 0.001 0.000 0.330 179 F C 0.635 176.321 175.800 -0.191 0.000 1.082 179 F CA -1.851 56.066 58.000 -0.139 0.000 0.995 179 F CB 0.642 39.627 39.000 -0.026 0.000 1.170 179 F HN 0.085 nan 8.300 nan 0.000 0.478 180 W N 1.375 122.759 121.300 0.139 0.000 2.181 180 W HA 0.233 4.894 4.660 0.001 0.000 0.335 180 W C 1.669 178.150 176.519 -0.064 0.000 1.310 180 W CA 0.140 57.478 57.345 -0.010 0.000 1.226 180 W CB 0.563 30.014 29.460 -0.016 0.000 1.155 180 W HN 0.676 nan 8.180 nan 0.000 0.565 181 S N 0.969 116.676 115.700 0.012 0.000 2.399 181 S HA -0.071 4.400 4.470 0.001 0.000 0.231 181 S C 0.552 175.146 174.600 -0.009 0.000 1.022 181 S CA 0.893 59.014 58.200 -0.132 0.000 0.983 181 S CB -0.020 62.856 63.200 -0.540 0.000 0.803 181 S HN 0.367 nan 8.310 nan 0.000 0.480 182 K N 0.783 121.211 120.400 0.047 0.000 2.444 182 K HA 0.484 4.805 4.320 0.001 0.000 0.252 182 K C -0.661 175.955 176.600 0.026 0.000 0.993 182 K CA -0.649 55.657 56.287 0.031 0.000 0.847 182 K CB 1.239 33.752 32.500 0.022 0.000 1.340 182 K HN 0.125 nan 8.250 nan 0.000 0.446 183 E N 1.574 121.762 120.200 -0.020 0.000 2.366 183 E HA 0.065 4.415 4.350 0.001 0.000 0.266 183 E C -0.110 176.400 176.600 -0.150 0.000 1.051 183 E CA -0.212 56.150 56.400 -0.064 0.000 0.884 183 E CB 1.063 30.724 29.700 -0.065 0.000 1.006 183 E HN 0.282 nan 8.360 nan 0.000 0.417 184 K N 3.599 123.863 120.400 -0.226 0.000 2.451 184 K HA 0.088 4.408 4.320 0.001 0.000 0.280 184 K C -2.056 174.296 176.600 -0.413 0.000 1.020 184 K CA -1.036 54.994 56.287 -0.427 0.000 1.008 184 K CB 0.306 32.561 32.500 -0.408 0.000 0.917 184 K HN 0.195 nan 8.250 nan 0.000 0.478 185 P HA 0.258 nan 4.420 nan 0.000 0.278 185 P C -1.271 175.830 177.300 -0.333 0.000 1.266 185 P CA -0.515 62.361 63.100 -0.374 0.000 0.807 185 P CB 0.920 32.413 31.700 -0.346 0.000 1.094 186 K N -0.178 120.102 120.400 -0.200 0.000 2.267 186 K HA 0.451 4.771 4.320 0.001 0.000 0.246 186 K C -0.962 175.580 176.600 -0.097 0.000 0.954 186 K CA -0.537 55.661 56.287 -0.147 0.000 0.824 186 K CB 1.615 34.055 32.500 -0.101 0.000 1.167 186 K HN 0.425 nan 8.250 nan 0.000 0.431 187 c N 2.178 120.732 118.600 -0.077 0.000 2.225 187 c HA 0.382 4.953 4.570 0.001 0.000 0.323 187 c C 0.257 174.406 174.090 0.099 0.000 1.164 187 c CA -0.809 55.509 56.329 -0.017 0.000 1.565 187 c CB -0.289 42.156 42.510 -0.107 0.000 2.124 187 c HN 0.343 nan 8.230 nan 0.000 0.461 188 V N 3.565 123.558 119.914 0.133 0.000 2.532 188 V HA 0.269 4.390 4.120 0.001 0.000 0.295 188 V C 0.345 176.530 176.094 0.153 0.000 1.041 188 V CA -0.631 61.758 62.300 0.149 0.000 0.926 188 V CB 1.393 33.242 31.823 0.043 0.000 0.992 188 V HN 0.770 nan 8.190 nan 0.000 0.457 189 E N 3.143 123.370 120.200 0.046 0.000 2.502 189 E HA 0.056 4.406 4.350 0.001 0.000 0.261 189 E C -0.336 176.157 176.600 -0.179 0.000 0.974 189 E CA 0.146 56.377 56.400 -0.281 0.000 0.936 189 E CB 0.496 30.030 29.700 -0.276 0.000 0.926 189 E HN 0.453 nan 8.360 nan 0.000 0.459 190 I N 3.098 123.533 120.570 -0.223 0.000 2.668 190 I HA -0.081 4.090 4.170 0.001 0.000 0.285 190 I C 0.538 176.571 176.117 -0.141 0.000 1.168 190 I CA 0.636 61.842 61.300 -0.155 0.000 1.424 190 I CB -0.053 37.852 38.000 -0.158 0.000 1.377 190 I HN 0.475 nan 8.210 nan 0.000 0.560 191 S N 5.229 120.854 115.700 -0.126 0.000 2.579 191 S HA 0.730 5.201 4.470 0.001 0.000 0.272 191 S C -1.138 173.381 174.600 -0.135 0.000 1.141 191 S CA -0.890 57.249 58.200 -0.102 0.000 0.843 191 S CB 1.981 65.147 63.200 -0.056 0.000 1.122 191 S HN 0.624 nan 8.310 nan 0.000 0.468 192 c N 1.997 120.540 118.600 -0.095 0.000 2.608 192 c HA 0.684 5.254 4.570 0.001 0.000 0.325 192 c C -0.294 173.919 174.090 0.205 0.000 1.147 192 c CA -1.046 55.209 56.329 -0.124 0.000 1.359 192 c CB 1.650 43.728 42.510 -0.719 0.000 1.912 192 c HN 0.879 nan 8.230 nan 0.000 0.466 193 K N 0.997 121.537 120.400 0.233 0.000 2.168 193 K HA 0.291 4.612 4.320 0.001 0.000 0.258 193 K C 0.430 177.233 176.600 0.337 0.000 1.010 193 K CA 0.030 56.468 56.287 0.252 0.000 0.929 193 K CB 1.030 33.609 32.500 0.132 0.000 0.998 193 K HN 0.732 nan 8.250 nan 0.000 0.479 194 S N 2.547 118.358 115.700 0.184 0.000 2.498 194 S HA 0.132 4.602 4.470 0.001 0.000 0.281 194 S C -2.233 172.155 174.600 -0.354 0.000 1.265 194 S CA -1.136 57.012 58.200 -0.086 0.000 1.071 194 S CB -0.052 63.181 63.200 0.055 0.000 0.894 194 S HN 0.171 nan 8.310 nan 0.000 0.491 195 P HA 0.219 nan 4.420 nan 0.000 0.271 195 P C -1.059 175.934 177.300 -0.512 0.000 1.216 195 P CA -0.321 62.320 63.100 -0.764 0.000 0.776 195 P CB 0.356 31.276 31.700 -1.300 0.000 0.881 196 D N 1.505 121.724 120.400 -0.301 0.000 2.393 196 D HA 0.127 4.767 4.640 0.001 0.000 0.232 196 D C -0.423 175.745 176.300 -0.219 0.000 1.192 196 D CA -0.041 53.837 54.000 -0.202 0.000 0.882 196 D CB 0.208 40.930 40.800 -0.129 0.000 1.038 196 D HN -0.029 nan 8.370 nan 0.000 0.499 197 V N 5.205 124.983 119.914 -0.226 0.000 2.405 197 V HA 0.219 4.339 4.120 0.001 0.000 0.264 197 V C 0.176 176.157 176.094 -0.188 0.000 1.048 197 V CA -0.512 61.634 62.300 -0.257 0.000 0.966 197 V CB -0.052 31.564 31.823 -0.346 0.000 1.015 197 V HN 0.390 nan 8.190 nan 0.000 0.477 198 I N 7.993 128.453 120.570 -0.184 0.000 2.618 198 I HA 0.196 4.366 4.170 0.001 0.000 0.284 198 I C 1.043 177.009 176.117 -0.251 0.000 1.146 198 I CA 0.058 61.249 61.300 -0.182 0.000 1.425 198 I CB 0.214 38.121 38.000 -0.155 0.000 1.383 198 I HN 0.806 nan 8.210 nan 0.000 0.562 199 N N 3.597 122.118 118.700 -0.299 0.000 2.741 199 N HA -0.144 4.596 4.740 0.001 0.000 0.251 199 N C -0.214 175.121 175.510 -0.291 0.000 1.112 199 N CA 1.077 53.843 53.050 -0.474 0.000 0.750 199 N CB -1.276 36.575 38.487 -1.060 0.000 1.119 199 N HN 0.949 nan 8.380 nan 0.000 0.561 200 G N -1.620 107.082 108.800 -0.164 0.000 2.687 200 G HA2 0.722 4.682 3.960 0.001 0.000 0.291 200 G HA3 0.722 4.682 3.960 0.001 0.000 0.291 200 G C -1.204 173.680 174.900 -0.026 0.000 1.420 200 G CA 0.222 45.283 45.100 -0.066 0.000 0.796 200 G HN 0.577 nan 8.290 nan 0.000 0.485 201 S N -0.424 115.299 115.700 0.038 0.000 2.546 201 S HA 0.798 5.269 4.470 0.001 0.000 0.274 201 S C -3.341 171.327 174.600 0.113 0.000 1.121 201 S CA -1.390 56.843 58.200 0.055 0.000 0.887 201 S CB 2.541 65.760 63.200 0.032 0.000 1.094 201 S HN 0.386 nan 8.310 nan 0.000 0.474 202 P HA 0.356 nan 4.420 nan 0.000 0.271 202 P C 0.324 177.643 177.300 0.031 0.000 1.216 202 P CA -0.443 62.747 63.100 0.151 0.000 0.771 202 P CB 0.406 32.306 31.700 0.333 0.000 0.864 203 I N 0.395 120.916 120.570 -0.080 0.000 2.480 203 I HA -0.084 4.087 4.170 0.001 0.000 0.251 203 I C 1.154 177.255 176.117 -0.027 0.000 1.124 203 I CA 0.877 62.144 61.300 -0.056 0.000 1.444 203 I CB -0.233 37.711 38.000 -0.093 0.000 1.098 203 I HN 0.376 nan 8.210 nan 0.000 0.428 204 S N 0.586 116.263 115.700 -0.037 0.000 2.617 204 S HA 0.173 4.643 4.470 0.001 0.000 0.269 204 S C 0.629 175.301 174.600 0.119 0.000 1.292 204 S CA -0.660 57.574 58.200 0.056 0.000 1.010 204 S CB 1.565 64.840 63.200 0.126 0.000 0.944 204 S HN 0.149 nan 8.310 nan 0.000 0.536 205 Q N 0.237 120.094 119.800 0.095 0.000 2.391 205 Q HA 0.175 4.515 4.340 0.001 0.000 0.211 205 Q C 0.363 176.419 176.000 0.093 0.000 0.908 205 Q CA 0.361 56.215 55.803 0.085 0.000 0.920 205 Q CB -0.095 28.670 28.738 0.045 0.000 1.056 205 Q HN 0.772 nan 8.270 nan 0.000 0.523 206 K N 0.898 121.344 120.400 0.077 0.000 2.448 206 K HA -0.001 4.320 4.320 0.001 0.000 0.278 206 K C 0.546 177.192 176.600 0.077 0.000 1.009 206 K CA 0.003 56.276 56.287 -0.023 0.000 0.995 206 K CB 0.477 32.845 32.500 -0.220 0.000 0.917 206 K HN -0.153 nan 8.250 nan 0.000 0.481 207 I N 4.101 124.692 120.570 0.036 0.000 3.039 207 I HA 0.097 4.267 4.170 0.001 0.000 0.270 207 I C 0.368 176.606 176.117 0.202 0.000 1.150 207 I CA -0.026 61.371 61.300 0.163 0.000 1.448 207 I CB 0.134 38.193 38.000 0.098 0.000 1.197 207 I HN 0.596 nan 8.210 nan 0.000 0.450 208 I N 0.378 120.954 120.570 0.010 0.000 2.365 208 I HA 0.216 4.387 4.170 0.001 0.000 0.291 208 I C -1.199 174.858 176.117 -0.101 0.000 1.004 208 I CA -0.212 61.115 61.300 0.046 0.000 1.311 208 I CB 0.213 38.213 38.000 0.000 0.000 1.401 208 I HN -0.034 nan 8.210 nan 0.000 0.491 209 Y N 6.300 126.665 120.300 0.109 0.000 2.462 209 Y HA 0.508 5.059 4.550 0.001 0.000 0.346 209 Y C 0.123 176.006 175.900 -0.029 0.000 0.976 209 Y CA -0.860 57.299 58.100 0.099 0.000 1.044 209 Y CB 1.646 40.260 38.460 0.257 0.000 1.230 209 Y HN 0.415 nan 8.280 nan 0.000 0.455 210 K N 0.789 121.249 120.400 0.099 0.000 2.209 210 K HA 0.209 4.530 4.320 0.001 0.000 0.238 210 K C -0.375 176.209 176.600 -0.027 0.000 1.028 210 K CA -1.073 55.213 56.287 -0.001 0.000 0.935 210 K CB 0.823 33.312 32.500 -0.018 0.000 1.162 210 K HN 0.653 nan 8.250 nan 0.000 0.485 211 E N 1.192 121.348 120.200 -0.074 0.000 2.452 211 E HA -0.144 4.206 4.350 0.001 0.000 0.261 211 E C -0.474 176.104 176.600 -0.038 0.000 0.987 211 E CA 0.277 56.624 56.400 -0.088 0.000 0.926 211 E CB 0.161 29.804 29.700 -0.096 0.000 0.934 211 E HN 0.495 nan 8.360 nan 0.000 0.452 212 N N 1.877 120.555 118.700 -0.037 0.000 2.909 212 N HA -0.184 4.557 4.740 0.001 0.000 0.242 212 N C -1.108 174.442 175.510 0.067 0.000 0.975 212 N CA 1.245 54.301 53.050 0.010 0.000 0.921 212 N CB -0.953 37.538 38.487 0.007 0.000 1.112 212 N HN 0.607 nan 8.380 nan 0.000 0.581 213 E N 0.664 120.928 120.200 0.107 0.000 2.331 213 E HA 0.237 4.587 4.350 0.001 0.000 0.272 213 E C 0.210 177.000 176.600 0.318 0.000 1.036 213 E CA -0.186 56.355 56.400 0.236 0.000 0.864 213 E CB 0.980 30.896 29.700 0.360 0.000 1.035 213 E HN 0.096 nan 8.360 nan 0.000 0.408 214 R N 2.020 122.707 120.500 0.312 0.000 2.346 214 R HA 0.294 4.635 4.340 0.001 0.000 0.311 214 R C -0.817 175.665 176.300 0.304 0.000 0.983 214 R CA -0.636 55.633 56.100 0.282 0.000 0.880 214 R CB 0.927 31.320 30.300 0.156 0.000 1.100 214 R HN 0.405 nan 8.270 nan 0.000 0.453 215 F N 3.300 123.265 119.950 0.024 0.000 2.385 215 F HA 0.245 4.773 4.527 0.001 0.000 0.360 215 F C -0.481 175.304 175.800 -0.025 0.000 1.122 215 F CA -0.613 57.278 58.000 -0.182 0.000 1.090 215 F CB 1.074 39.587 39.000 -0.812 0.000 1.150 215 F HN 0.270 nan 8.300 nan 0.000 0.472 216 Q N 6.605 126.020 119.800 -0.641 0.000 2.222 216 Q HA 0.344 4.684 4.340 0.001 0.000 0.252 216 Q C -1.314 174.231 176.000 -0.760 0.000 0.926 216 Q CA -0.482 54.992 55.803 -0.548 0.000 0.899 216 Q CB 2.216 30.779 28.738 -0.291 0.000 1.250 216 Q HN 0.839 nan 8.270 nan 0.000 0.441 217 Y N -1.933 118.098 120.300 -0.447 0.000 2.624 217 Y HA 0.603 5.154 4.550 0.001 0.000 0.334 217 Y C -1.110 174.800 175.900 0.016 0.000 1.155 217 Y CA -1.336 56.606 58.100 -0.264 0.000 1.046 217 Y CB 1.255 39.610 38.460 -0.176 0.000 1.316 217 Y HN 0.530 nan 8.280 nan 0.000 0.457 218 K N 0.973 121.458 120.400 0.142 0.000 2.295 218 K HA 0.898 5.219 4.320 0.001 0.000 0.239 218 K C -1.470 175.157 176.600 0.045 0.000 0.991 218 K CA -0.711 55.604 56.287 0.047 0.000 0.845 218 K CB 2.029 34.533 32.500 0.006 0.000 1.197 218 K HN 0.734 nan 8.250 nan 0.000 0.441 219 c N 1.549 120.066 118.600 -0.137 0.000 2.382 219 c HA 0.382 4.952 4.570 0.001 0.000 0.327 219 c C -0.396 173.670 174.090 -0.040 0.000 1.250 219 c CA -0.927 55.340 56.329 -0.104 0.000 1.707 219 c CB 0.496 42.871 42.510 -0.225 0.000 2.272 219 c HN 0.808 nan 8.230 nan 0.000 0.506 220 N N 2.689 121.389 118.700 -0.001 0.000 2.454 220 N HA 0.113 4.853 4.740 0.001 0.000 0.254 220 N C 0.111 175.690 175.510 0.115 0.000 1.228 220 N CA -0.003 53.075 53.050 0.046 0.000 0.900 220 N CB 0.294 38.802 38.487 0.036 0.000 1.089 220 N HN 0.530 nan 8.380 nan 0.000 0.449 221 M N 1.005 120.648 119.600 0.072 0.000 2.248 221 M HA 0.017 4.498 4.480 0.001 0.000 0.343 221 M C 1.518 177.856 176.300 0.063 0.000 1.243 221 M CA 0.867 56.196 55.300 0.047 0.000 1.025 221 M CB -0.834 31.778 32.600 0.020 0.000 1.759 221 M HN 0.893 nan 8.290 nan 0.000 0.452 222 G N 2.678 111.460 108.800 -0.031 0.000 2.213 222 G HA2 -0.238 3.722 3.960 0.001 0.000 0.236 222 G HA3 -0.238 3.722 3.960 0.001 0.000 0.236 222 G C -0.405 174.241 174.900 -0.423 0.000 0.991 222 G CA -0.325 44.653 45.100 -0.204 0.000 0.629 222 G HN 0.623 nan 8.290 nan 0.000 0.517 223 Y N -0.114 120.157 120.300 -0.049 0.000 2.602 223 Y HA 0.788 5.339 4.550 0.001 0.000 0.342 223 Y C 0.324 176.166 175.900 -0.096 0.000 1.029 223 Y CA -0.870 57.196 58.100 -0.057 0.000 1.080 223 Y CB 2.033 40.461 38.460 -0.053 0.000 1.284 223 Y HN 0.199 nan 8.280 nan 0.000 0.485 224 E N -0.487 119.756 120.200 0.072 0.000 2.449 224 E HA 0.391 4.742 4.350 0.001 0.000 0.278 224 E C -1.801 174.792 176.600 -0.012 0.000 0.992 224 E CA -0.950 55.416 56.400 -0.056 0.000 0.807 224 E CB 1.435 31.129 29.700 -0.010 0.000 1.350 224 E HN 0.464 nan 8.360 nan 0.000 0.462 225 Y N 0.614 120.964 120.300 0.084 0.000 2.717 225 Y HA 0.030 4.581 4.550 0.001 0.000 0.330 225 Y C 0.458 176.410 175.900 0.086 0.000 1.217 225 Y CA 0.418 58.574 58.100 0.093 0.000 1.506 225 Y CB 0.565 39.044 38.460 0.031 0.000 1.268 225 Y HN 0.183 nan 8.280 nan 0.000 0.561 226 S N 4.175 120.036 115.700 0.268 0.000 2.485 226 S HA 0.249 4.719 4.470 0.001 0.000 0.312 226 S C 0.339 175.033 174.600 0.155 0.000 1.102 226 S CA -0.464 57.839 58.200 0.172 0.000 1.066 226 S CB -0.048 63.233 63.200 0.134 0.000 1.102 226 S HN 0.781 nan 8.310 nan 0.000 0.519 227 E N 1.339 121.611 120.200 0.121 0.000 3.092 227 E HA -0.270 4.081 4.350 0.001 0.000 0.398 227 E C 0.441 177.071 176.600 0.050 0.000 1.486 227 E CA 1.518 57.964 56.400 0.077 0.000 1.183 227 E CB -0.599 29.139 29.700 0.063 0.000 1.571 227 E HN 0.572 nan 8.360 nan 0.000 0.502 228 R N -0.068 120.451 120.500 0.031 0.000 2.726 228 R HA 0.491 4.831 4.340 0.001 0.000 0.272 228 R C 1.130 177.326 176.300 -0.172 0.000 1.097 228 R CA 1.121 57.189 56.100 -0.055 0.000 1.198 228 R CB 0.427 30.721 30.300 -0.010 0.000 1.114 228 R HN 0.512 nan 8.270 nan 0.000 0.550 229 G N 0.407 108.941 108.800 -0.445 0.000 3.651 229 G HA2 0.178 4.138 3.960 0.001 0.000 0.279 229 G HA3 0.178 4.138 3.960 0.001 0.000 0.279 229 G C -1.164 173.261 174.900 -0.792 0.000 1.024 229 G CA 0.110 44.574 45.100 -1.061 0.000 0.813 229 G HN 0.689 nan 8.290 nan 0.000 0.518 230 D N -1.047 119.186 120.400 -0.279 0.000 2.671 230 D HA 0.625 5.265 4.640 0.001 0.000 0.273 230 D C -0.737 175.682 176.300 0.198 0.000 1.264 230 D CA -0.558 53.407 54.000 -0.058 0.000 0.788 230 D CB 1.145 41.864 40.800 -0.135 0.000 1.324 230 D HN 0.186 nan 8.370 nan 0.000 0.424 231 A N -0.271 122.716 122.820 0.279 0.000 2.384 231 A HA 0.772 5.092 4.320 0.001 0.000 0.312 231 A C -1.093 176.733 177.584 0.403 0.000 1.113 231 A CA -0.700 51.525 52.037 0.313 0.000 0.779 231 A CB 1.812 20.948 19.000 0.227 0.000 1.307 231 A HN 0.481 nan 8.150 nan 0.000 0.436 232 V N 0.183 120.356 119.914 0.432 0.000 2.656 232 V HA 0.361 4.481 4.120 0.001 0.000 0.307 232 V C -0.080 176.096 176.094 0.137 0.000 1.051 232 V CA -0.813 61.671 62.300 0.307 0.000 0.893 232 V CB 1.449 33.358 31.823 0.144 0.000 0.999 232 V HN 1.086 nan 8.190 nan 0.000 0.426 233 c N 4.762 123.270 118.600 -0.154 0.000 2.576 233 c HA 0.674 5.244 4.570 0.001 0.000 0.401 233 c C 0.685 174.595 174.090 -0.300 0.000 1.314 233 c CA 0.414 56.384 56.329 -0.598 0.000 1.855 233 c CB -0.997 41.144 42.510 -0.615 0.000 2.537 233 c HN 1.026 nan 8.230 nan 0.000 0.578 234 T N 4.407 118.774 114.554 -0.312 0.000 2.887 234 T HA 0.307 4.658 4.350 0.001 0.000 0.292 234 T C 0.957 175.552 174.700 -0.175 0.000 1.087 234 T CA -0.523 61.472 62.100 -0.174 0.000 1.009 234 T CB 1.592 70.400 68.868 -0.100 0.000 1.203 234 T HN 0.725 nan 8.240 nan 0.000 0.518 235 E N 0.263 120.397 120.200 -0.110 0.000 2.333 235 E HA -0.086 4.264 4.350 0.001 0.000 0.198 235 E C 1.152 177.704 176.600 -0.080 0.000 1.007 235 E CA 1.157 57.505 56.400 -0.087 0.000 0.845 235 E CB -0.118 29.556 29.700 -0.044 0.000 0.766 235 E HN 0.325 nan 8.360 nan 0.000 0.507 236 S N -0.224 115.427 115.700 -0.081 0.000 2.524 236 S HA 0.398 4.868 4.470 0.001 0.000 0.215 236 S C 0.584 175.136 174.600 -0.080 0.000 0.986 236 S CA 0.063 58.227 58.200 -0.060 0.000 0.911 236 S CB 1.154 64.334 63.200 -0.033 0.000 0.805 236 S HN 0.663 nan 8.310 nan 0.000 0.501 237 G N 0.842 109.552 108.800 -0.151 0.000 2.280 237 G HA2 -0.056 3.905 3.960 0.001 0.000 0.277 237 G HA3 -0.056 3.905 3.960 0.001 0.000 0.277 237 G C -1.891 172.852 174.900 -0.261 0.000 1.288 237 G CA -1.101 43.870 45.100 -0.214 0.000 1.075 237 G HN 0.272 nan 8.290 nan 0.000 0.480 238 W N 0.959 122.223 121.300 -0.060 0.000 2.437 238 W HA 0.716 5.377 4.660 0.001 0.000 0.312 238 W C 0.535 177.036 176.519 -0.030 0.000 1.242 238 W CA -0.260 57.047 57.345 -0.063 0.000 1.340 238 W CB 0.958 30.352 29.460 -0.110 0.000 1.327 238 W HN 0.342 nan 8.180 nan 0.000 0.476 239 R N 4.141 124.754 120.500 0.190 0.000 2.388 239 R HA 0.434 4.775 4.340 0.001 0.000 0.314 239 R C -2.416 173.968 176.300 0.141 0.000 0.959 239 R CA -2.085 54.091 56.100 0.127 0.000 0.851 239 R CB 0.605 30.941 30.300 0.060 0.000 1.168 239 R HN 0.134 nan 8.270 nan 0.000 0.472 240 P HA 0.265 nan 4.420 nan 0.000 0.282 240 P C -0.519 176.873 177.300 0.154 0.000 1.287 240 P CA -0.651 62.524 63.100 0.124 0.000 0.792 240 P CB 0.726 32.488 31.700 0.102 0.000 1.163 241 L N 1.251 122.538 121.223 0.107 0.000 2.349 241 L HA 0.334 4.674 4.340 0.001 0.000 0.275 241 L C -1.959 174.915 176.870 0.007 0.000 1.115 241 L CA -1.903 52.970 54.840 0.056 0.000 0.820 241 L CB -0.021 42.056 42.059 0.029 0.000 1.135 241 L HN 0.221 nan 8.230 nan 0.000 0.445 242 P HA 0.050 nan 4.420 nan 0.000 0.264 242 P C -0.747 176.430 177.300 -0.205 0.000 1.193 242 P CA 0.181 63.093 63.100 -0.313 0.000 0.763 242 P CB 0.875 32.146 31.700 -0.715 0.000 0.810 243 S N 2.088 117.762 115.700 -0.044 0.000 2.537 243 S HA 0.594 5.065 4.470 0.001 0.000 0.270 243 S C -1.687 172.982 174.600 0.115 0.000 1.142 243 S CA -0.491 57.718 58.200 0.015 0.000 0.870 243 S CB 0.685 63.918 63.200 0.055 0.000 1.112 243 S HN 0.440 nan 8.310 nan 0.000 0.466 244 c N 3.661 122.287 118.600 0.042 0.000 2.442 244 c HA 0.615 5.186 4.570 0.001 0.000 0.335 244 c C -0.328 173.834 174.090 0.120 0.000 1.134 244 c CA -0.793 55.578 56.329 0.069 0.000 1.344 244 c CB 0.306 42.804 42.510 -0.021 0.000 1.956 244 c HN 0.945 nan 8.230 nan 0.000 0.438 245 E N 1.996 122.300 120.200 0.173 0.000 2.222 245 E HA 0.504 4.855 4.350 0.001 0.000 0.272 245 E C -0.424 176.311 176.600 0.225 0.000 0.982 245 E CA -0.464 56.056 56.400 0.200 0.000 0.842 245 E CB 1.086 30.856 29.700 0.116 0.000 1.144 245 E HN 0.766 nan 8.360 nan 0.000 0.397 246 E N 1.553 121.844 120.200 0.153 0.000 2.366 246 E HA 0.399 4.749 4.350 0.001 0.000 0.266 246 E C -0.603 175.943 176.600 -0.091 0.000 1.015 246 E CA -0.478 55.837 56.400 -0.141 0.000 0.906 246 E CB 0.763 30.328 29.700 -0.224 0.000 0.979 246 E HN 0.649 nan 8.360 nan 0.000 0.443 247 A N 0.000 122.747 122.820 -0.121 0.000 2.254 247 A HA 0.000 4.321 4.320 0.001 0.000 0.244 247 A CA 0.000 51.996 52.037 -0.068 0.000 0.836 247 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 247 A HN 0.000 nan 8.150 nan 0.000 0.486