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 1yei_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPLT LSVTIGQPAS IScKSSSNGK TYLNWLLQRP GQSPKRLIHL DATA SEQUENCE VSKLDSGVPD RITGSGSGTD FTLKISRVEA ADLGVYYcVQ GTHFPYTFGG DATA SEQUENCE GTKLEILRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.294 176.300 -0.010 0.000 2.045 1 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 1 D CB 0.000 40.792 40.800 -0.012 0.000 0.688 2 I N 1.010 121.580 120.570 0.001 0.000 2.496 2 I HA 0.200 4.370 4.170 0.000 0.000 0.285 2 I C 0.435 176.567 176.117 0.024 0.000 1.080 2 I CA -0.405 60.900 61.300 0.008 0.000 1.404 2 I CB 0.340 38.376 38.000 0.059 0.000 1.403 2 I HN 0.117 nan 8.210 nan 0.000 0.539 3 V N 7.390 127.319 119.914 0.025 0.000 2.439 3 V HA 0.379 4.500 4.120 0.000 0.000 0.282 3 V C 0.387 176.509 176.094 0.046 0.000 1.039 3 V CA -0.589 61.732 62.300 0.036 0.000 0.913 3 V CB 1.429 33.271 31.823 0.032 0.000 0.983 3 V HN 0.537 nan 8.190 nan 0.000 0.460 4 M N 3.869 123.500 119.600 0.052 0.000 2.167 4 M HA 0.418 4.898 4.480 0.000 0.000 0.333 4 M C -0.297 176.045 176.300 0.069 0.000 1.030 4 M CA -0.179 55.152 55.300 0.052 0.000 0.963 4 M CB 1.383 33.998 32.600 0.025 0.000 1.589 4 M HN 0.540 nan 8.290 nan 0.000 0.431 5 T N 3.646 118.245 114.554 0.075 0.000 2.770 5 T HA 0.496 4.846 4.350 0.000 0.000 0.283 5 T C -0.082 174.678 174.700 0.100 0.000 0.988 5 T CA -0.583 61.566 62.100 0.081 0.000 0.957 5 T CB 1.541 70.452 68.868 0.071 0.000 0.930 5 T HN 0.494 nan 8.240 nan 0.000 0.443 6 Q N 1.594 121.458 119.800 0.107 0.000 2.274 6 Q HA 0.688 5.029 4.340 0.000 0.000 0.260 6 Q C -0.810 175.257 176.000 0.111 0.000 0.974 6 Q CA -0.742 55.142 55.803 0.136 0.000 0.876 6 Q CB 1.899 30.730 28.738 0.154 0.000 1.297 6 Q HN 0.559 nan 8.270 nan 0.000 0.446 7 S N 2.700 118.471 115.700 0.118 0.000 2.547 7 S HA 0.581 5.052 4.470 0.000 0.000 0.281 7 S C -2.505 172.139 174.600 0.073 0.000 1.118 7 S CA -0.995 57.253 58.200 0.081 0.000 0.947 7 S CB 1.921 65.161 63.200 0.067 0.000 1.053 7 S HN 0.464 nan 8.310 nan 0.000 0.482 8 P HA 0.377 nan 4.420 nan 0.000 0.297 8 P C 0.443 177.768 177.300 0.042 0.000 1.307 8 P CA -0.647 62.476 63.100 0.038 0.000 0.773 8 P CB 0.790 32.504 31.700 0.023 0.000 1.265 9 L N -0.776 120.467 121.223 0.032 0.000 2.072 9 L HA 0.038 4.378 4.340 0.000 0.000 0.205 9 L C 1.234 178.119 176.870 0.025 0.000 1.079 9 L CA 2.011 56.868 54.840 0.028 0.000 0.752 9 L CB -1.174 40.897 42.059 0.020 0.000 0.906 9 L HN 0.572 nan 8.230 nan 0.000 0.436 10 T N -2.335 112.234 114.554 0.025 0.000 2.909 10 T HA 0.574 4.924 4.350 0.000 0.000 0.299 10 T C -0.929 173.790 174.700 0.031 0.000 1.073 10 T CA -0.609 61.510 62.100 0.032 0.000 0.999 10 T CB 2.717 71.602 68.868 0.028 0.000 1.098 10 T HN -0.098 nan 8.240 nan 0.000 0.477 11 L N 1.360 122.606 121.223 0.037 0.000 2.410 11 L HA 0.784 5.124 4.340 0.000 0.000 0.270 11 L C -0.571 176.327 176.870 0.047 0.000 0.983 11 L CA -0.294 54.561 54.840 0.025 0.000 0.822 11 L CB 2.379 44.435 42.059 -0.005 0.000 1.285 11 L HN 0.881 nan 8.230 nan 0.000 0.409 12 S N 3.823 119.553 115.700 0.050 0.000 2.669 12 S HA 0.828 5.298 4.470 0.000 0.000 0.315 12 S C -1.166 173.466 174.600 0.053 0.000 1.106 12 S CA -0.413 57.835 58.200 0.080 0.000 1.107 12 S CB 0.555 63.822 63.200 0.112 0.000 0.990 12 S HN 0.408 nan 8.310 nan 0.000 0.471 13 V N 3.970 123.906 119.914 0.037 0.000 2.735 13 V HA 0.590 4.711 4.120 0.000 0.000 0.310 13 V C 0.413 176.506 176.094 -0.002 0.000 1.061 13 V CA -1.018 61.287 62.300 0.009 0.000 0.913 13 V CB 2.138 33.953 31.823 -0.013 0.000 1.005 13 V HN 0.882 nan 8.190 nan 0.000 0.428 14 T N 1.279 115.827 114.554 -0.011 0.000 2.897 14 T HA 0.620 4.970 4.350 0.000 0.000 0.294 14 T C 0.082 174.764 174.700 -0.030 0.000 1.004 14 T CA -0.453 61.630 62.100 -0.028 0.000 1.106 14 T CB 0.594 69.447 68.868 -0.025 0.000 0.949 14 T HN 0.415 nan 8.240 nan 0.000 0.520 15 I N 2.632 123.179 120.570 -0.038 0.000 2.845 15 I HA 0.227 4.397 4.170 0.000 0.000 0.296 15 I C 1.705 177.805 176.117 -0.028 0.000 1.216 15 I CA 1.460 62.740 61.300 -0.033 0.000 1.438 15 I CB -0.014 37.963 38.000 -0.037 0.000 1.342 15 I HN 1.163 nan 8.210 nan 0.000 0.577 16 G N 4.000 112.784 108.800 -0.026 0.000 2.234 16 G HA2 -0.182 3.778 3.960 0.000 0.000 0.235 16 G HA3 -0.182 3.778 3.960 0.000 0.000 0.235 16 G C 0.230 175.115 174.900 -0.026 0.000 0.997 16 G CA -0.460 44.625 45.100 -0.024 0.000 0.623 16 G HN 0.519 nan 8.290 nan 0.000 0.514 17 Q N 1.062 120.846 119.800 -0.028 0.000 2.193 17 Q HA 0.552 4.892 4.340 0.000 0.000 0.246 17 Q C -2.312 173.664 176.000 -0.039 0.000 0.959 17 Q CA -1.805 53.980 55.803 -0.030 0.000 0.904 17 Q CB 1.880 30.603 28.738 -0.025 0.000 1.238 17 Q HN 0.356 nan 8.270 nan 0.000 0.469 18 P HA 0.405 nan 4.420 nan 0.000 0.281 18 P C -1.481 175.776 177.300 -0.071 0.000 1.249 18 P CA -0.326 62.739 63.100 -0.059 0.000 0.810 18 P CB 1.193 32.860 31.700 -0.055 0.000 1.008 19 A N 0.941 123.700 122.820 -0.102 0.000 2.454 19 A HA 0.683 5.003 4.320 0.000 0.000 0.302 19 A C -0.819 176.669 177.584 -0.160 0.000 1.079 19 A CA -0.643 51.318 52.037 -0.126 0.000 0.731 19 A CB 1.528 20.433 19.000 -0.158 0.000 1.299 19 A HN 0.452 nan 8.150 nan 0.000 0.413 20 S N 0.488 116.098 115.700 -0.151 0.000 2.548 20 S HA 0.730 5.200 4.470 0.000 0.000 0.276 20 S C -1.308 173.202 174.600 -0.149 0.000 1.129 20 S CA -0.421 57.683 58.200 -0.161 0.000 0.931 20 S CB 0.550 63.688 63.200 -0.102 0.000 1.068 20 S HN 0.571 nan 8.310 nan 0.000 0.480 21 I N 2.646 123.100 120.570 -0.194 0.000 2.545 21 I HA 0.476 4.646 4.170 0.000 0.000 0.292 21 I C -0.129 176.014 176.117 0.043 0.000 1.040 21 I CA -0.657 60.584 61.300 -0.098 0.000 1.068 21 I CB 2.261 40.155 38.000 -0.178 0.000 1.251 21 I HN 0.536 nan 8.210 nan 0.000 0.424 22 S N 4.456 120.255 115.700 0.164 0.000 2.537 22 S HA 0.632 5.103 4.470 0.000 0.000 0.301 22 S C -1.150 173.661 174.600 0.351 0.000 1.092 22 S CA -0.412 57.934 58.200 0.243 0.000 1.048 22 S CB 1.535 64.816 63.200 0.135 0.000 1.053 22 S HN 0.767 nan 8.310 nan 0.000 0.501 23 c N 5.820 124.650 118.600 0.384 0.000 2.516 23 c HA 0.709 5.279 4.570 0.000 0.000 0.338 23 c C -1.103 173.149 174.090 0.269 0.000 1.132 23 c CA -0.681 55.813 56.329 0.274 0.000 1.310 23 c CB 0.797 43.382 42.510 0.125 0.000 1.898 23 c HN 0.907 nan 8.230 nan 0.000 0.452 24 K N 3.142 123.652 120.400 0.184 0.000 2.259 24 K HA 0.707 5.027 4.320 0.000 0.000 0.249 24 K C -0.355 176.334 176.600 0.148 0.000 0.942 24 K CA 0.012 56.399 56.287 0.168 0.000 0.816 24 K CB 2.307 34.870 32.500 0.106 0.000 1.155 24 K HN 0.929 nan 8.250 nan 0.000 0.428 25 S N -0.312 115.488 115.700 0.167 0.000 2.568 25 S HA 0.245 4.716 4.470 0.000 0.000 0.302 25 S C 0.904 175.561 174.600 0.095 0.000 1.082 25 S CA -0.560 57.718 58.200 0.131 0.000 1.009 25 S CB 1.559 64.864 63.200 0.176 0.000 1.069 25 S HN 0.547 nan 8.310 nan 0.000 0.500 26 S N 0.642 116.379 115.700 0.063 0.000 2.461 26 S HA 0.008 4.478 4.470 0.000 0.000 0.228 26 S C 1.229 175.840 174.600 0.020 0.000 1.005 26 S CA 0.739 58.960 58.200 0.035 0.000 0.942 26 S CB -0.588 62.622 63.200 0.016 0.000 0.776 26 S HN 1.248 nan 8.310 nan 0.000 0.514 27 S N 0.832 116.571 115.700 0.064 0.000 2.560 27 S HA 0.098 4.568 4.470 0.000 0.000 0.281 27 S C 0.948 175.573 174.600 0.042 0.000 1.075 27 S CA 0.048 58.280 58.200 0.053 0.000 1.295 27 S CB -0.678 62.556 63.200 0.056 0.000 1.156 27 S HN 0.544 nan 8.310 nan 0.000 0.627 28 N N 2.154 120.882 118.700 0.048 0.000 2.336 28 N HA 0.292 5.033 4.740 0.000 0.000 0.189 28 N C 1.319 176.832 175.510 0.005 0.000 1.113 28 N CA 0.844 53.914 53.050 0.035 0.000 0.858 28 N CB -0.233 38.289 38.487 0.059 0.000 0.970 28 N HN 0.788 nan 8.380 nan 0.000 0.471 29 G N -0.373 108.423 108.800 -0.007 0.000 2.176 29 G HA2 -0.290 3.670 3.960 0.000 0.000 0.253 29 G HA3 -0.290 3.670 3.960 0.000 0.000 0.253 29 G C -0.206 174.649 174.900 -0.075 0.000 0.979 29 G CA 0.251 45.335 45.100 -0.025 0.000 0.641 29 G HN 0.475 nan 8.290 nan 0.000 0.530 30 K N 0.370 120.680 120.400 -0.150 0.000 2.098 30 K HA 0.597 4.917 4.320 0.000 0.000 0.258 30 K C -0.523 175.829 176.600 -0.414 0.000 0.973 30 K CA -0.289 55.809 56.287 -0.315 0.000 0.898 30 K CB 1.305 33.507 32.500 -0.497 0.000 1.057 30 K HN 0.062 nan 8.250 nan 0.000 0.447 31 T N 2.444 116.765 114.554 -0.390 0.000 2.809 31 T HA 0.234 4.584 4.350 0.000 0.000 0.296 31 T C -0.876 173.603 174.700 -0.369 0.000 1.015 31 T CA -0.535 61.401 62.100 -0.273 0.000 0.954 31 T CB -0.012 68.839 68.868 -0.028 0.000 0.950 31 T HN 0.291 nan 8.240 nan 0.000 0.450 32 Y N 3.694 123.916 120.300 -0.131 0.000 2.667 32 Y HA 0.348 4.899 4.550 0.000 0.000 0.340 32 Y C 0.254 175.992 175.900 -0.269 0.000 1.303 32 Y CA -0.974 57.020 58.100 -0.176 0.000 1.769 32 Y CB 0.047 38.389 38.460 -0.196 0.000 1.804 32 Y HN 0.341 nan 8.280 nan 0.000 0.451 33 L N 3.762 124.857 121.223 -0.214 0.000 2.325 33 L HA 0.538 4.878 4.340 0.000 0.000 0.281 33 L C -1.211 175.497 176.870 -0.269 0.000 1.004 33 L CA -0.203 54.391 54.840 -0.409 0.000 0.823 33 L CB 1.064 42.632 42.059 -0.819 0.000 1.236 33 L HN 0.477 nan 8.230 nan 0.000 0.415 34 N N 4.100 122.614 118.700 -0.309 0.000 2.362 34 N HA 0.452 5.192 4.740 0.000 0.000 0.299 34 N C -1.659 173.694 175.510 -0.261 0.000 1.170 34 N CA -0.286 52.671 53.050 -0.154 0.000 0.825 34 N CB 1.860 40.285 38.487 -0.103 0.000 1.299 34 N HN 0.523 nan 8.380 nan 0.000 0.502 35 W N 1.165 122.490 121.300 0.041 0.000 2.739 35 W HA 0.561 5.221 4.660 0.001 0.000 0.331 35 W C -0.495 176.107 176.519 0.139 0.000 1.049 35 W CA -0.539 56.872 57.345 0.110 0.000 1.234 35 W CB 1.221 30.753 29.460 0.120 0.000 1.404 35 W HN 0.097 nan 8.180 nan 0.000 0.477 36 L N 4.188 125.667 121.223 0.426 0.000 2.323 36 L HA 0.714 5.054 4.340 0.000 0.000 0.265 36 L C -1.020 176.010 176.870 0.266 0.000 1.012 36 L CA -1.509 53.516 54.840 0.308 0.000 0.820 36 L CB 1.627 43.851 42.059 0.276 0.000 1.334 36 L HN 0.199 nan 8.230 nan 0.000 0.427 37 L N 1.882 123.158 121.223 0.087 0.000 2.385 37 L HA 0.455 4.795 4.340 0.000 0.000 0.273 37 L C -0.806 176.031 176.870 -0.054 0.000 0.990 37 L CA -0.001 54.730 54.840 -0.181 0.000 0.821 37 L CB 1.872 43.733 42.059 -0.331 0.000 1.279 37 L HN 0.670 nan 8.230 nan 0.000 0.412 38 Q N 4.812 124.585 119.800 -0.044 0.000 2.413 38 Q HA 0.466 4.806 4.340 0.000 0.000 0.258 38 Q C -0.811 175.170 176.000 -0.032 0.000 1.037 38 Q CA -0.585 55.235 55.803 0.028 0.000 0.764 38 Q CB 0.915 29.747 28.738 0.156 0.000 1.217 38 Q HN 0.692 nan 8.270 nan 0.000 0.490 39 R N 3.333 123.810 120.500 -0.038 0.000 2.679 39 R HA 0.264 4.604 4.340 0.000 0.000 0.269 39 R C -2.276 174.020 176.300 -0.006 0.000 1.076 39 R CA -1.657 54.422 56.100 -0.034 0.000 1.160 39 R CB 0.087 30.371 30.300 -0.027 0.000 1.054 39 R HN 0.471 nan 8.270 nan 0.000 0.507 40 P HA -0.064 nan 4.420 nan 0.000 0.260 40 P C 0.312 177.619 177.300 0.012 0.000 1.185 40 P CA 1.118 64.226 63.100 0.013 0.000 0.763 40 P CB 0.378 32.086 31.700 0.012 0.000 0.776 41 G N 1.447 110.258 108.800 0.018 0.000 2.168 41 G HA2 -0.223 3.737 3.960 0.000 0.000 0.257 41 G HA3 -0.223 3.737 3.960 0.000 0.000 0.257 41 G C 0.084 174.989 174.900 0.009 0.000 0.997 41 G CA -0.180 44.928 45.100 0.014 0.000 0.708 41 G HN 0.517 nan 8.290 nan 0.000 0.520 42 Q N -0.361 119.444 119.800 0.009 0.000 2.416 42 Q HA 0.657 4.997 4.340 0.000 0.000 0.279 42 Q C 0.183 176.188 176.000 0.007 0.000 1.101 42 Q CA -0.471 55.336 55.803 0.006 0.000 0.830 42 Q CB 1.763 30.502 28.738 0.003 0.000 1.402 42 Q HN 0.236 nan 8.270 nan 0.000 0.445 43 S N 1.749 117.452 115.700 0.005 0.000 2.603 43 S HA 0.411 4.882 4.470 0.000 0.000 0.268 43 S C -2.159 172.449 174.600 0.012 0.000 1.317 43 S CA -0.763 57.439 58.200 0.003 0.000 1.012 43 S CB 0.168 63.370 63.200 0.002 0.000 0.926 43 S HN 0.343 nan 8.310 nan 0.000 0.539 44 P HA 0.371 nan 4.420 nan 0.000 0.272 44 P C -0.756 176.572 177.300 0.045 0.000 1.230 44 P CA -0.332 62.792 63.100 0.040 0.000 0.788 44 P CB 0.424 32.143 31.700 0.031 0.000 0.949 45 K N 0.956 121.393 120.400 0.061 0.000 2.501 45 K HA 0.372 4.692 4.320 0.000 0.000 0.252 45 K C -0.948 175.709 176.600 0.094 0.000 0.934 45 K CA -0.786 55.539 56.287 0.062 0.000 0.797 45 K CB 1.558 34.084 32.500 0.044 0.000 1.270 45 K HN 0.214 nan 8.250 nan 0.000 0.431 46 R N 4.007 124.566 120.500 0.100 0.000 2.389 46 R HA 0.211 4.551 4.340 0.000 0.000 0.295 46 R C -0.077 176.309 176.300 0.144 0.000 1.075 46 R CA -0.215 55.965 56.100 0.133 0.000 1.005 46 R CB 0.441 30.815 30.300 0.123 0.000 0.987 46 R HN 0.604 nan 8.270 nan 0.000 0.452 47 L N 4.735 126.066 121.223 0.180 0.000 2.362 47 L HA 0.328 4.668 4.340 0.000 0.000 0.204 47 L C 0.221 177.171 176.870 0.135 0.000 1.060 47 L CA 0.881 55.817 54.840 0.159 0.000 0.827 47 L CB 0.198 42.376 42.059 0.198 0.000 1.027 47 L HN 0.562 nan 8.230 nan 0.000 0.474 48 I N -0.471 120.209 120.570 0.183 0.000 2.769 48 I HA 0.303 4.473 4.170 0.000 0.000 0.298 48 I C -0.709 175.478 176.117 0.117 0.000 1.128 48 I CA -0.548 60.810 61.300 0.097 0.000 1.031 48 I CB 1.816 39.944 38.000 0.212 0.000 1.235 48 I HN 0.283 nan 8.210 nan 0.000 0.423 49 H N 4.200 123.328 119.070 0.096 0.000 2.894 49 H HA 0.552 5.108 4.556 0.000 0.000 0.368 49 H C -0.057 175.295 175.328 0.040 0.000 1.181 49 H CA -1.026 55.052 56.048 0.050 0.000 1.146 49 H CB 2.253 32.035 29.762 0.035 0.000 1.839 49 H HN 0.547 nan 8.280 nan 0.000 0.557 50 L N 1.192 122.500 121.223 0.142 0.000 3.678 50 L HA -0.391 3.949 4.340 0.000 0.000 0.425 50 L C 0.775 177.651 176.870 0.011 0.000 1.240 50 L CA 0.614 55.476 54.840 0.037 0.000 0.876 50 L CB -1.618 40.494 42.059 0.087 0.000 1.766 50 L HN 0.742 nan 8.230 nan 0.000 0.917 51 V N -3.366 116.565 119.914 0.029 0.000 0.449 51 V HA -0.464 3.656 4.120 0.000 0.000 0.092 51 V C 1.398 177.580 176.094 0.147 0.000 2.531 51 V CA 2.558 64.933 62.300 0.124 0.000 3.708 51 V CB -1.298 30.635 31.823 0.182 0.000 0.981 51 V HN 0.898 nan 8.190 nan 0.000 1.031 52 S N -2.441 113.289 115.700 0.051 0.000 2.787 52 S HA 0.397 4.867 4.470 0.000 0.000 0.255 52 S C -0.071 174.491 174.600 -0.062 0.000 1.051 52 S CA -0.237 57.971 58.200 0.014 0.000 1.124 52 S CB 0.688 63.903 63.200 0.025 0.000 1.104 52 S HN 0.587 nan 8.310 nan 0.000 0.623 53 K N 1.923 122.227 120.400 -0.160 0.000 2.248 53 K HA 0.562 4.882 4.320 0.000 0.000 0.281 53 K C -0.809 175.534 176.600 -0.428 0.000 1.054 53 K CA -0.464 55.653 56.287 -0.283 0.000 0.903 53 K CB 0.720 33.018 32.500 -0.336 0.000 1.077 53 K HN 0.127 nan 8.250 nan 0.000 0.474 54 L N 2.630 123.732 121.223 -0.203 0.000 2.397 54 L HA 0.141 4.481 4.340 0.000 0.000 0.271 54 L C 0.125 176.970 176.870 -0.042 0.000 1.148 54 L CA 0.303 55.078 54.840 -0.109 0.000 0.825 54 L CB 0.569 42.608 42.059 -0.035 0.000 1.117 54 L HN 0.617 nan 8.230 nan 0.000 0.456 55 D N 0.411 120.845 120.400 0.056 0.000 2.358 55 D HA 0.206 4.846 4.640 0.000 0.000 0.244 55 D C -0.224 176.140 176.300 0.106 0.000 1.163 55 D CA 0.003 54.111 54.000 0.179 0.000 0.945 55 D CB 0.707 41.619 40.800 0.187 0.000 1.152 55 D HN 0.516 nan 8.370 nan 0.000 0.451 56 S N 0.127 115.888 115.700 0.101 0.000 2.549 56 S HA 0.373 4.843 4.470 0.000 0.000 0.286 56 S C 1.302 175.932 174.600 0.050 0.000 1.314 56 S CA 0.374 58.612 58.200 0.064 0.000 1.062 56 S CB 0.806 64.038 63.200 0.053 0.000 0.865 56 S HN 0.763 nan 8.310 nan 0.000 0.498 57 G N 1.446 110.268 108.800 0.038 0.000 2.184 57 G HA2 -0.239 3.722 3.960 0.000 0.000 0.264 57 G HA3 -0.239 3.722 3.960 0.000 0.000 0.264 57 G C 0.054 174.973 174.900 0.032 0.000 0.975 57 G CA 0.084 45.203 45.100 0.031 0.000 0.642 57 G HN 0.719 nan 8.290 nan 0.000 0.536 58 V N 1.772 121.708 119.914 0.037 0.000 2.439 58 V HA 0.472 4.592 4.120 0.000 0.000 0.282 58 V C -1.401 174.707 176.094 0.023 0.000 1.039 58 V CA -1.569 60.753 62.300 0.036 0.000 0.913 58 V CB 1.424 33.275 31.823 0.046 0.000 0.983 58 V HN 0.137 nan 8.190 nan 0.000 0.460 59 P HA 0.113 nan 4.420 nan 0.000 0.268 59 P C -0.018 177.282 177.300 0.001 0.000 1.204 59 P CA -0.183 62.923 63.100 0.010 0.000 0.768 59 P CB 0.366 32.072 31.700 0.011 0.000 0.842 60 D N 1.954 122.351 120.400 -0.005 0.000 2.338 60 D HA -0.067 4.573 4.640 0.000 0.000 0.239 60 D C 1.123 177.409 176.300 -0.023 0.000 1.095 60 D CA 0.384 54.376 54.000 -0.014 0.000 0.888 60 D CB -0.326 40.467 40.800 -0.013 0.000 0.899 60 D HN 0.250 nan 8.370 nan 0.000 0.525 61 R N -0.165 120.322 120.500 -0.022 0.000 2.189 61 R HA 0.162 4.503 4.340 0.000 0.000 0.218 61 R C 0.444 176.713 176.300 -0.051 0.000 1.074 61 R CA 0.414 56.495 56.100 -0.032 0.000 0.991 61 R CB 0.043 30.327 30.300 -0.026 0.000 0.883 61 R HN 0.288 nan 8.270 nan 0.000 0.457 62 I N 1.287 121.828 120.570 -0.048 0.000 2.353 62 I HA 0.111 4.282 4.170 0.000 0.000 0.293 62 I C 0.273 176.341 176.117 -0.081 0.000 0.992 62 I CA -0.269 60.986 61.300 -0.076 0.000 1.268 62 I CB 1.720 39.692 38.000 -0.047 0.000 1.387 62 I HN 0.026 nan 8.210 nan 0.000 0.478 63 T N 1.743 116.227 114.554 -0.117 0.000 2.896 63 T HA 0.812 5.162 4.350 0.000 0.000 0.297 63 T C -0.463 174.154 174.700 -0.138 0.000 1.108 63 T CA -0.870 61.171 62.100 -0.098 0.000 1.004 63 T CB 1.991 70.815 68.868 -0.073 0.000 1.159 63 T HN 0.745 nan 8.240 nan 0.000 0.499 64 G N 0.231 108.984 108.800 -0.078 0.000 2.563 64 G HA2 0.738 4.698 3.960 0.000 0.000 0.302 64 G HA3 0.738 4.698 3.960 0.000 0.000 0.302 64 G C -0.806 174.126 174.900 0.052 0.000 1.301 64 G CA -0.488 44.588 45.100 -0.041 0.000 0.965 64 G HN 1.451 nan 8.290 nan 0.000 0.480 65 S N -0.942 114.831 115.700 0.122 0.000 2.688 65 S HA 0.968 5.438 4.470 0.000 0.000 0.275 65 S C -0.015 174.704 174.600 0.198 0.000 1.175 65 S CA 0.051 58.325 58.200 0.124 0.000 0.818 65 S CB 1.585 64.808 63.200 0.039 0.000 1.157 65 S HN 2.655 nan 8.310 nan 0.000 0.482 66 G N -0.213 108.629 108.800 0.071 0.000 2.371 66 G HA2 0.482 4.442 3.960 0.000 0.000 0.663 66 G HA3 0.482 4.442 3.960 0.000 0.000 0.663 66 G C -0.587 174.178 174.900 -0.224 0.000 1.311 66 G CA 0.291 45.292 45.100 -0.165 0.000 0.985 66 G HN 2.485 nan 8.290 nan 0.000 0.566 67 S N -1.805 113.501 115.700 -0.656 0.000 2.645 67 S HA 0.871 5.341 4.470 0.000 0.000 0.268 67 S C 1.184 175.553 174.600 -0.385 0.000 1.110 67 S CA 0.712 58.734 58.200 -0.297 0.000 0.823 67 S CB 1.083 64.239 63.200 -0.072 0.000 1.091 67 S HN 3.131 nan 8.310 nan 0.000 0.466 68 G N 1.606 110.397 108.800 -0.016 0.000 2.846 68 G HA2 -0.348 3.612 3.960 0.000 0.000 0.317 68 G HA3 -0.348 3.612 3.960 0.000 0.000 0.317 68 G C 0.877 175.850 174.900 0.122 0.000 1.210 68 G CA 1.749 46.870 45.100 0.036 0.000 0.972 68 G HN 2.348 nan 8.290 nan 0.000 0.567 69 T N -1.947 112.596 114.554 -0.018 0.000 3.040 69 T HA 0.506 4.857 4.350 0.000 0.000 0.266 69 T C -0.027 174.673 174.700 -0.001 0.000 1.005 69 T CA 1.004 63.172 62.100 0.112 0.000 0.906 69 T CB 0.657 69.573 68.868 0.079 0.000 1.082 69 T HN 0.482 nan 8.240 nan 0.000 0.531 70 D N 0.688 120.834 120.400 -0.423 0.000 2.492 70 D HA 0.626 5.266 4.640 0.000 0.000 0.248 70 D C -1.313 174.533 176.300 -0.756 0.000 1.101 70 D CA -0.344 53.443 54.000 -0.355 0.000 0.840 70 D CB 1.226 41.910 40.800 -0.193 0.000 1.209 70 D HN 0.194 nan 8.370 nan 0.000 0.524 71 F N 0.443 120.471 119.950 0.130 0.000 2.588 71 F HA 0.679 5.206 4.527 0.000 0.000 0.314 71 F C 0.167 176.145 175.800 0.297 0.000 1.069 71 F CA -0.735 57.392 58.000 0.212 0.000 0.931 71 F CB 2.470 41.615 39.000 0.242 0.000 1.260 71 F HN -0.000 nan 8.300 nan 0.000 0.465 72 T N 2.677 117.481 114.554 0.418 0.000 2.952 72 T HA 0.523 4.873 4.350 0.000 0.000 0.305 72 T C -1.562 173.082 174.700 -0.093 0.000 1.064 72 T CA -0.513 61.694 62.100 0.177 0.000 1.008 72 T CB 1.824 70.719 68.868 0.044 0.000 1.078 72 T HN 0.611 nan 8.240 nan 0.000 0.459 73 L N 3.053 123.960 121.223 -0.526 0.000 2.322 73 L HA 0.708 5.048 4.340 0.000 0.000 0.281 73 L C -0.887 175.691 176.870 -0.486 0.000 1.014 73 L CA -0.532 53.808 54.840 -0.834 0.000 0.815 73 L CB 0.899 41.962 42.059 -1.661 0.000 1.247 73 L HN 0.502 nan 8.230 nan 0.000 0.421 74 K N 5.984 126.177 120.400 -0.346 0.000 2.378 74 K HA 0.578 4.898 4.320 0.000 0.000 0.252 74 K C -1.350 175.118 176.600 -0.220 0.000 0.931 74 K CA -0.540 55.600 56.287 -0.244 0.000 0.794 74 K CB 2.535 34.940 32.500 -0.157 0.000 1.181 74 K HN 0.523 nan 8.250 nan 0.000 0.425 75 I N 2.469 122.920 120.570 -0.199 0.000 2.382 75 I HA 0.036 4.207 4.170 0.000 0.000 0.285 75 I C 1.351 177.405 176.117 -0.106 0.000 1.007 75 I CA -0.295 60.914 61.300 -0.152 0.000 1.142 75 I CB 1.781 39.681 38.000 -0.167 0.000 1.289 75 I HN 0.772 nan 8.210 nan 0.000 0.453 76 S N 5.530 121.181 115.700 -0.081 0.000 2.368 76 S HA -0.082 4.389 4.470 0.000 0.000 0.225 76 S C 1.069 175.638 174.600 -0.051 0.000 1.030 76 S CA 0.758 58.922 58.200 -0.061 0.000 0.999 76 S CB 0.078 63.249 63.200 -0.049 0.000 0.844 76 S HN 0.713 nan 8.310 nan 0.000 0.459 77 R N 0.578 121.050 120.500 -0.046 0.000 2.531 77 R HA 0.462 4.802 4.340 0.000 0.000 0.293 77 R C -1.863 174.416 176.300 -0.034 0.000 1.124 77 R CA -0.403 55.675 56.100 -0.037 0.000 0.945 77 R CB 1.857 32.140 30.300 -0.028 0.000 1.195 77 R HN 0.179 nan 8.270 nan 0.000 0.433 78 V N 4.744 124.637 119.914 -0.035 0.000 2.637 78 V HA 0.151 4.272 4.120 0.000 0.000 0.296 78 V C 0.300 176.383 176.094 -0.018 0.000 1.046 78 V CA 0.251 62.535 62.300 -0.027 0.000 1.066 78 V CB 1.261 33.066 31.823 -0.030 0.000 0.968 78 V HN 0.678 nan 8.190 nan 0.000 0.483 79 E N 2.781 122.977 120.200 -0.007 0.000 2.320 79 E HA 0.547 4.897 4.350 0.000 0.000 0.264 79 E C 0.883 177.481 176.600 -0.003 0.000 0.923 79 E CA -0.451 55.944 56.400 -0.008 0.000 0.796 79 E CB 1.921 31.619 29.700 -0.003 0.000 1.262 79 E HN 0.520 nan 8.360 nan 0.000 0.428 80 A N 1.030 123.842 122.820 -0.012 0.000 1.978 80 A HA -0.145 4.175 4.320 0.000 0.000 0.220 80 A C 1.904 179.486 177.584 -0.003 0.000 1.170 80 A CA 2.146 54.173 52.037 -0.016 0.000 0.636 80 A CB -0.608 18.374 19.000 -0.030 0.000 0.810 80 A HN 0.582 nan 8.150 nan 0.000 0.448 81 A N -0.326 122.497 122.820 0.005 0.000 2.172 81 A HA -0.051 4.269 4.320 0.000 0.000 0.216 81 A C 1.276 178.881 177.584 0.035 0.000 1.154 81 A CA 1.396 53.440 52.037 0.012 0.000 0.701 81 A CB -0.350 18.656 19.000 0.011 0.000 0.789 81 A HN 0.440 nan 8.150 nan 0.000 0.465 82 D N -0.629 119.807 120.400 0.060 0.000 2.355 82 D HA 0.059 4.699 4.640 0.000 0.000 0.218 82 D C 0.678 177.077 176.300 0.165 0.000 1.004 82 D CA 0.007 54.090 54.000 0.139 0.000 0.880 82 D CB -0.203 40.678 40.800 0.135 0.000 0.911 82 D HN 0.476 nan 8.370 nan 0.000 0.528 83 L N 0.587 121.859 121.223 0.082 0.000 2.499 83 L HA 0.339 4.680 4.340 0.000 0.000 0.273 83 L C 0.761 177.649 176.870 0.031 0.000 1.195 83 L CA 0.518 55.399 54.840 0.069 0.000 0.882 83 L CB 0.114 42.186 42.059 0.022 0.000 1.133 83 L HN 0.221 nan 8.230 nan 0.000 0.483 84 G N 3.116 111.940 108.800 0.039 0.000 2.350 84 G HA2 0.164 4.124 3.960 0.000 0.000 0.282 84 G HA3 0.164 4.124 3.960 0.000 0.000 0.282 84 G C -1.855 173.012 174.900 -0.055 0.000 1.314 84 G CA -0.469 44.606 45.100 -0.042 0.000 0.915 84 G HN 0.499 nan 8.290 nan 0.000 0.499 85 V N 0.624 120.452 119.914 -0.143 0.000 2.459 85 V HA 0.621 4.742 4.120 0.000 0.000 0.295 85 V C -0.966 174.930 176.094 -0.331 0.000 1.029 85 V CA -0.632 61.560 62.300 -0.180 0.000 0.874 85 V CB 1.176 32.865 31.823 -0.224 0.000 0.985 85 V HN 0.583 nan 8.190 nan 0.000 0.438 86 Y N 3.979 124.186 120.300 -0.156 0.000 2.342 86 Y HA 0.660 5.210 4.550 0.000 0.000 0.334 86 Y C -0.426 175.449 175.900 -0.041 0.000 1.067 86 Y CA -0.509 57.609 58.100 0.029 0.000 1.128 86 Y CB 1.373 39.908 38.460 0.125 0.000 1.200 86 Y HN 0.530 nan 8.280 nan 0.000 0.464 87 Y N 1.251 121.788 120.300 0.396 0.000 2.462 87 Y HA 0.547 5.097 4.550 0.000 0.000 0.346 87 Y C -0.208 175.763 175.900 0.118 0.000 0.976 87 Y CA -1.462 56.800 58.100 0.270 0.000 1.044 87 Y CB 1.494 40.100 38.460 0.245 0.000 1.230 87 Y HN 0.710 nan 8.280 nan 0.000 0.455 88 c N 1.329 119.888 118.600 -0.068 0.000 2.358 88 c HA 0.919 5.490 4.570 0.000 0.000 0.342 88 c C -0.361 173.527 174.090 -0.337 0.000 1.234 88 c CA -1.145 54.767 56.329 -0.695 0.000 1.969 88 c CB 0.748 42.517 42.510 -1.234 0.000 2.346 88 c HN 0.741 nan 8.230 nan 0.000 0.525 89 V N 4.201 123.845 119.914 -0.450 0.000 2.668 89 V HA 0.636 4.756 4.120 0.000 0.000 0.304 89 V C -0.962 174.853 176.094 -0.464 0.000 1.071 89 V CA -0.041 61.946 62.300 -0.522 0.000 0.894 89 V CB 2.089 33.381 31.823 -0.885 0.000 1.008 89 V HN 1.182 nan 8.190 nan 0.000 0.425 90 Q N 4.914 124.490 119.800 -0.372 0.000 2.256 90 Q HA 0.742 5.082 4.340 0.000 0.000 0.257 90 Q C 0.289 176.153 176.000 -0.227 0.000 0.936 90 Q CA 0.185 55.826 55.803 -0.270 0.000 0.903 90 Q CB 1.837 30.480 28.738 -0.158 0.000 1.263 90 Q HN 0.766 nan 8.270 nan 0.000 0.440 91 G N 1.232 109.888 108.800 -0.240 0.000 3.377 91 G HA2 0.056 4.016 3.960 0.000 0.000 0.257 91 G HA3 0.056 4.016 3.960 0.000 0.000 0.257 91 G C 0.443 175.253 174.900 -0.149 0.000 1.038 91 G CA 0.066 44.928 45.100 -0.396 0.000 0.809 91 G HN 0.654 nan 8.290 nan 0.000 0.526 92 T N 0.758 115.275 114.554 -0.062 0.000 2.857 92 T HA 0.030 4.380 4.350 0.000 0.000 0.266 92 T C 0.550 175.105 174.700 -0.243 0.000 1.048 92 T CA 0.681 62.699 62.100 -0.137 0.000 1.139 92 T CB -0.107 68.550 68.868 -0.350 0.000 0.874 92 T HN 0.304 nan 8.240 nan 0.000 0.455 93 H N -0.591 118.580 119.070 0.168 0.000 2.489 93 H HA 0.353 4.909 4.556 0.000 0.000 0.343 93 H C -1.139 174.297 175.328 0.179 0.000 1.086 93 H CA -1.255 54.889 56.048 0.160 0.000 1.198 93 H CB 0.906 30.727 29.762 0.098 0.000 1.490 93 H HN 0.130 nan 8.280 nan 0.000 0.504 94 F N 5.571 125.585 119.950 0.107 0.000 2.427 94 F HA 0.263 4.791 4.527 0.000 0.000 0.352 94 F C -1.721 174.045 175.800 -0.057 0.000 1.100 94 F CA -1.396 56.552 58.000 -0.087 0.000 1.191 94 F CB 0.877 39.804 39.000 -0.121 0.000 1.128 94 F HN 0.378 nan 8.300 nan 0.000 0.533 95 P HA 0.166 nan 4.420 nan 0.000 0.279 95 P C -1.529 175.465 177.300 -0.510 0.000 1.252 95 P CA -0.351 62.128 63.100 -1.036 0.000 0.811 95 P CB 0.640 31.874 31.700 -0.777 0.000 1.035 96 Y N 0.276 120.338 120.300 -0.397 0.000 2.610 96 Y HA 0.318 4.868 4.550 0.000 0.000 0.332 96 Y C 1.517 177.282 175.900 -0.224 0.000 1.201 96 Y CA -0.175 57.761 58.100 -0.274 0.000 1.465 96 Y CB -0.419 37.860 38.460 -0.302 0.000 1.283 96 Y HN 0.330 nan 8.280 nan 0.000 0.563 97 T N 0.175 114.688 114.554 -0.068 0.000 2.900 97 T HA 0.780 5.131 4.350 0.000 0.000 0.295 97 T C -0.972 173.647 174.700 -0.134 0.000 1.044 97 T CA -0.931 61.157 62.100 -0.020 0.000 0.995 97 T CB 1.292 70.174 68.868 0.024 0.000 1.072 97 T HN 0.204 nan 8.240 nan 0.000 0.473 98 F N 0.390 120.317 119.950 -0.038 0.000 2.483 98 F HA 0.732 5.260 4.527 0.000 0.000 0.329 98 F C 1.223 177.031 175.800 0.014 0.000 1.064 98 F CA -0.562 57.416 58.000 -0.037 0.000 0.986 98 F CB 1.437 40.391 39.000 -0.077 0.000 1.218 98 F HN 1.001 nan 8.300 nan 0.000 0.484 99 G N -0.193 108.760 108.800 0.256 0.000 2.580 99 G HA2 0.403 4.363 3.960 0.000 0.000 0.278 99 G HA3 0.403 4.363 3.960 0.000 0.000 0.278 99 G C 0.917 175.996 174.900 0.299 0.000 1.212 99 G CA -0.314 44.906 45.100 0.200 0.000 0.939 99 G HN 0.913 nan 8.290 nan 0.000 0.513 100 G N -1.429 107.497 108.800 0.210 0.000 2.598 100 G HA2 0.456 4.417 3.960 0.000 0.000 0.215 100 G HA3 0.456 4.417 3.960 0.000 0.000 0.215 100 G C 0.989 176.008 174.900 0.197 0.000 1.131 100 G CA 1.001 46.223 45.100 0.203 0.000 0.785 100 G HN 1.978 nan 8.290 nan 0.000 0.539 101 G N -2.052 106.807 108.800 0.100 0.000 2.675 101 G HA2 0.201 4.161 3.960 0.000 0.000 0.686 101 G HA3 0.201 4.161 3.960 0.000 0.000 0.686 101 G C -0.646 174.188 174.900 -0.110 0.000 1.215 101 G CA -0.370 44.549 45.100 -0.301 0.000 0.777 101 G HN 0.659 nan 8.290 nan 0.000 0.638 102 T N 1.476 115.970 114.554 -0.099 0.000 2.937 102 T HA 0.507 4.857 4.350 0.000 0.000 0.297 102 T C 0.049 174.778 174.700 0.048 0.000 0.991 102 T CA -0.630 61.484 62.100 0.024 0.000 0.990 102 T CB 1.657 70.581 68.868 0.094 0.000 0.991 102 T HN 0.720 nan 8.240 nan 0.000 0.440 103 K N 3.739 124.161 120.400 0.037 0.000 2.258 103 K HA 0.501 4.821 4.320 0.000 0.000 0.284 103 K C -0.752 175.911 176.600 0.105 0.000 1.051 103 K CA -0.644 55.682 56.287 0.065 0.000 0.923 103 K CB 0.711 33.238 32.500 0.045 0.000 1.046 103 K HN 0.514 nan 8.250 nan 0.000 0.474 104 L N 4.896 126.214 121.223 0.158 0.000 2.272 104 L HA 0.312 4.652 4.340 0.000 0.000 0.289 104 L C -0.743 176.199 176.870 0.120 0.000 1.032 104 L CA -0.367 54.556 54.840 0.138 0.000 0.810 104 L CB 0.943 43.126 42.059 0.206 0.000 1.205 104 L HN 0.773 nan 8.230 nan 0.000 0.422 105 E N 5.752 126.018 120.200 0.110 0.000 2.212 105 E HA 0.413 4.764 4.350 0.000 0.000 0.268 105 E C -1.163 175.497 176.600 0.100 0.000 0.902 105 E CA -0.885 55.592 56.400 0.130 0.000 0.779 105 E CB 1.803 31.628 29.700 0.208 0.000 1.172 105 E HN 0.383 nan 8.360 nan 0.000 0.409 106 I N 3.969 124.574 120.570 0.057 0.000 2.379 106 I HA 0.096 4.266 4.170 0.000 0.000 0.290 106 I C -0.135 175.959 176.117 -0.039 0.000 1.063 106 I CA -0.638 60.659 61.300 -0.005 0.000 1.351 106 I CB 0.195 38.161 38.000 -0.057 0.000 1.410 106 I HN 0.666 nan 8.210 nan 0.000 0.505 107 L N 9.505 130.714 121.223 -0.023 0.000 2.325 107 L HA 0.311 4.652 4.340 0.000 0.000 0.284 107 L C 0.295 177.022 176.870 -0.238 0.000 1.089 107 L CA 0.183 54.998 54.840 -0.043 0.000 0.836 107 L CB -0.020 42.076 42.059 0.062 0.000 1.184 107 L HN 0.715 nan 8.230 nan 0.000 0.444 108 R N 4.652 124.780 120.500 -0.620 0.000 3.029 108 R HA 0.951 5.291 4.340 0.000 0.000 0.239 108 R C -0.639 175.476 176.300 -0.308 0.000 1.351 108 R CA -0.440 55.384 56.100 -0.461 0.000 1.052 108 R CB 0.072 30.084 30.300 -0.480 0.000 1.354 108 R HN 0.579 nan 8.270 nan 0.000 0.499 109 A N 0.802 123.539 122.820 -0.139 0.000 2.462 109 A HA 0.209 4.529 4.320 0.000 0.000 0.243 109 A C -0.615 177.040 177.584 0.119 0.000 1.076 109 A CA -0.345 51.697 52.037 0.007 0.000 0.773 109 A CB -0.257 18.750 19.000 0.011 0.000 1.010 109 A HN 0.677 nan 8.150 nan 0.000 0.493 110 D N 0.536 121.065 120.400 0.215 0.000 2.506 110 D HA 0.372 5.012 4.640 0.000 0.000 0.234 110 D C 0.167 176.631 176.300 0.272 0.000 1.143 110 D CA 1.583 55.771 54.000 0.313 0.000 0.871 110 D CB 0.718 41.644 40.800 0.210 0.000 1.190 110 D HN 0.735 nan 8.370 nan 0.000 0.459 111 A N 1.079 124.121 122.820 0.369 0.000 2.381 111 A HA 0.664 4.984 4.320 0.000 0.000 0.299 111 A C -0.446 177.330 177.584 0.321 0.000 1.049 111 A CA -0.685 51.523 52.037 0.285 0.000 0.715 111 A CB 1.506 20.653 19.000 0.246 0.000 1.222 111 A HN 0.537 nan 8.150 nan 0.000 0.428 112 A N 3.454 126.403 122.820 0.216 0.000 2.354 112 A HA 0.744 5.064 4.320 0.000 0.000 0.269 112 A C -2.522 175.124 177.584 0.102 0.000 1.109 112 A CA -1.392 50.736 52.037 0.152 0.000 0.800 112 A CB -0.349 18.723 19.000 0.120 0.000 1.045 112 A HN 0.549 nan 8.150 nan 0.000 0.489 113 P HA 0.252 nan 4.420 nan 0.000 0.271 113 P C -0.436 176.902 177.300 0.064 0.000 1.218 113 P CA 0.151 63.289 63.100 0.064 0.000 0.780 113 P CB 0.619 32.232 31.700 -0.145 0.000 0.901 114 T N 2.085 116.702 114.554 0.106 0.000 2.756 114 T HA 0.352 4.702 4.350 0.000 0.000 0.290 114 T C -0.155 174.602 174.700 0.094 0.000 0.985 114 T CA -0.361 61.788 62.100 0.082 0.000 0.955 114 T CB 0.262 69.182 68.868 0.086 0.000 0.930 114 T HN 0.016 nan 8.240 nan 0.000 0.451 115 V N 3.514 123.461 119.914 0.056 0.000 2.427 115 V HA 0.585 4.705 4.120 0.000 0.000 0.286 115 V C 0.108 176.232 176.094 0.051 0.000 1.034 115 V CA -0.676 61.655 62.300 0.052 0.000 0.893 115 V CB 1.746 33.558 31.823 -0.018 0.000 0.982 115 V HN 0.905 nan 8.190 nan 0.000 0.452 116 S N 4.889 120.649 115.700 0.101 0.000 2.521 116 S HA 0.703 5.174 4.470 0.000 0.000 0.295 116 S C -0.630 173.914 174.600 -0.094 0.000 1.098 116 S CA -0.415 57.789 58.200 0.007 0.000 0.999 116 S CB 1.863 65.196 63.200 0.222 0.000 1.034 116 S HN 0.682 nan 8.310 nan 0.000 0.483 117 I N 2.771 123.148 120.570 -0.322 0.000 2.530 117 I HA 0.650 4.821 4.170 0.000 0.000 0.297 117 I C -1.914 173.874 176.117 -0.549 0.000 1.011 117 I CA -1.088 60.104 61.300 -0.180 0.000 1.107 117 I CB 1.008 39.065 38.000 0.095 0.000 1.285 117 I HN 0.559 nan 8.210 nan 0.000 0.436 118 F N 6.943 126.904 119.950 0.019 0.000 2.536 118 F HA 0.551 5.079 4.527 0.000 0.000 0.322 118 F C -2.369 173.325 175.800 -0.176 0.000 1.144 118 F CA -2.045 55.893 58.000 -0.104 0.000 0.924 118 F CB 1.425 40.376 39.000 -0.082 0.000 1.181 118 F HN 0.246 nan 8.300 nan 0.000 0.438 119 P HA 0.282 nan 4.420 nan 0.000 0.276 119 P C -2.601 174.569 177.300 -0.217 0.000 1.261 119 P CA -1.333 61.537 63.100 -0.383 0.000 0.800 119 P CB 0.187 31.477 31.700 -0.684 0.000 1.066 120 P HA 0.052 nan 4.420 nan 0.000 0.269 120 P C -0.222 176.963 177.300 -0.193 0.000 1.209 120 P CA 0.151 63.060 63.100 -0.318 0.000 0.776 120 P CB 0.160 31.524 31.700 -0.560 0.000 0.876 121 S N 0.650 116.266 115.700 -0.139 0.000 2.617 121 S HA 0.158 4.629 4.470 0.000 0.000 0.269 121 S C 1.192 175.743 174.600 -0.081 0.000 1.292 121 S CA -0.318 57.828 58.200 -0.089 0.000 1.010 121 S CB 0.579 63.736 63.200 -0.071 0.000 0.944 121 S HN 0.331 nan 8.310 nan 0.000 0.536 122 S N 1.483 117.152 115.700 -0.051 0.000 2.370 122 S HA -0.144 4.326 4.470 0.000 0.000 0.226 122 S C 1.676 176.253 174.600 -0.038 0.000 1.033 122 S CA 1.656 59.835 58.200 -0.035 0.000 1.011 122 S CB -0.646 62.541 63.200 -0.020 0.000 0.852 122 S HN 0.843 nan 8.310 nan 0.000 0.457 123 E N 1.437 121.613 120.200 -0.040 0.000 2.049 123 E HA -0.222 4.129 4.350 0.000 0.000 0.198 123 E C 2.218 178.791 176.600 -0.045 0.000 1.007 123 E CA 1.413 57.791 56.400 -0.037 0.000 0.809 123 E CB -0.252 29.426 29.700 -0.037 0.000 0.749 123 E HN 0.572 nan 8.360 nan 0.000 0.450 124 Q N 0.166 119.928 119.800 -0.063 0.000 2.079 124 Q HA -0.129 4.211 4.340 0.000 0.000 0.200 124 Q C 2.193 178.150 176.000 -0.071 0.000 0.974 124 Q CA 0.953 56.712 55.803 -0.073 0.000 0.840 124 Q CB -0.059 28.618 28.738 -0.102 0.000 0.898 124 Q HN 0.296 nan 8.270 nan 0.000 0.430 125 L N 0.101 121.277 121.223 -0.077 0.000 2.042 125 L HA -0.230 4.110 4.340 0.000 0.000 0.210 125 L C 2.477 179.331 176.870 -0.027 0.000 1.076 125 L CA 1.619 56.426 54.840 -0.056 0.000 0.749 125 L CB -0.748 41.287 42.059 -0.040 0.000 0.893 125 L HN 0.301 nan 8.230 nan 0.000 0.432 126 T N -0.807 113.732 114.554 -0.025 0.000 2.699 126 T HA -0.191 4.160 4.350 0.000 0.000 0.268 126 T C 1.843 176.533 174.700 -0.016 0.000 1.036 126 T CA 1.839 63.930 62.100 -0.016 0.000 1.147 126 T CB -0.191 68.667 68.868 -0.017 0.000 0.862 126 T HN 0.328 nan 8.240 nan 0.000 0.446 127 S N 0.032 115.718 115.700 -0.024 0.000 2.607 127 S HA 0.317 4.787 4.470 0.000 0.000 0.224 127 S C 1.700 176.288 174.600 -0.020 0.000 0.969 127 S CA 0.515 58.702 58.200 -0.022 0.000 0.927 127 S CB -0.175 63.008 63.200 -0.027 0.000 0.772 127 S HN 0.796 nan 8.310 nan 0.000 0.533 128 G N 0.767 109.556 108.800 -0.018 0.000 2.136 128 G HA2 -0.118 3.842 3.960 0.000 0.000 0.242 128 G HA3 -0.118 3.842 3.960 0.000 0.000 0.242 128 G C 0.142 175.031 174.900 -0.018 0.000 0.989 128 G CA -0.236 44.857 45.100 -0.011 0.000 0.682 128 G HN 0.878 nan 8.290 nan 0.000 0.522 129 G N -1.241 107.536 108.800 -0.039 0.000 2.537 129 G HA2 0.951 4.911 3.960 0.000 0.000 0.308 129 G HA3 0.951 4.911 3.960 0.000 0.000 0.308 129 G C -0.534 174.304 174.900 -0.105 0.000 1.237 129 G CA -0.121 44.945 45.100 -0.057 0.000 0.968 129 G HN 1.699 nan 8.290 nan 0.000 0.481 130 A N 0.420 123.157 122.820 -0.138 0.000 2.442 130 A HA 0.738 5.058 4.320 0.000 0.000 0.284 130 A C -0.483 176.938 177.584 -0.271 0.000 1.058 130 A CA -0.449 51.421 52.037 -0.278 0.000 0.738 130 A CB 1.416 20.191 19.000 -0.374 0.000 1.242 130 A HN 0.779 nan 8.150 nan 0.000 0.421 131 S N 0.898 116.431 115.700 -0.279 0.000 2.473 131 S HA 0.617 5.087 4.470 0.000 0.000 0.307 131 S C -0.358 174.087 174.600 -0.258 0.000 1.094 131 S CA -0.485 57.570 58.200 -0.243 0.000 1.070 131 S CB 1.560 64.655 63.200 -0.176 0.000 1.019 131 S HN 0.693 nan 8.310 nan 0.000 0.480 132 V N 3.886 123.634 119.914 -0.277 0.000 2.370 132 V HA 0.488 4.608 4.120 0.000 0.000 0.283 132 V C -0.264 175.777 176.094 -0.088 0.000 1.023 132 V CA -0.644 61.562 62.300 -0.157 0.000 0.857 132 V CB 1.391 33.117 31.823 -0.162 0.000 0.985 132 V HN 0.649 nan 8.190 nan 0.000 0.443 133 V N 3.933 123.899 119.914 0.086 0.000 2.513 133 V HA 0.459 4.579 4.120 0.000 0.000 0.299 133 V C -0.212 175.982 176.094 0.166 0.000 1.035 133 V CA -0.448 61.886 62.300 0.056 0.000 0.889 133 V CB 1.820 33.521 31.823 -0.204 0.000 0.988 133 V HN 1.003 nan 8.190 nan 0.000 0.440 134 c N 6.164 124.820 118.600 0.094 0.000 2.396 134 c HA 0.739 5.309 4.570 0.000 0.000 0.321 134 c C -0.914 173.093 174.090 -0.138 0.000 1.233 134 c CA -0.650 55.681 56.329 0.002 0.000 1.440 134 c CB 0.027 42.491 42.510 -0.077 0.000 2.110 134 c HN 0.684 nan 8.230 nan 0.000 0.473 135 F N 5.905 125.965 119.950 0.184 0.000 2.427 135 F HA 0.652 5.180 4.527 0.000 0.000 0.346 135 F C -0.101 175.755 175.800 0.092 0.000 1.120 135 F CA -0.911 57.173 58.000 0.140 0.000 1.033 135 F CB 1.395 40.511 39.000 0.194 0.000 1.126 135 F HN 0.284 nan 8.300 nan 0.000 0.462 136 L N 4.978 126.374 121.223 0.288 0.000 2.337 136 L HA 0.406 4.746 4.340 0.000 0.000 0.269 136 L C -0.361 176.736 176.870 0.377 0.000 1.018 136 L CA -0.278 54.685 54.840 0.204 0.000 0.876 136 L CB 0.359 42.423 42.059 0.009 0.000 1.236 136 L HN 0.433 nan 8.230 nan 0.000 0.436 137 N N 2.183 121.060 118.700 0.293 0.000 2.487 137 N HA 0.290 5.030 4.740 0.000 0.000 0.292 137 N C -0.230 175.418 175.510 0.230 0.000 1.108 137 N CA -0.664 52.526 53.050 0.234 0.000 0.956 137 N CB 1.170 39.729 38.487 0.120 0.000 1.176 137 N HN 0.464 nan 8.380 nan 0.000 0.484 138 N N -0.026 118.733 118.700 0.098 0.000 2.642 138 N HA -0.223 4.517 4.740 0.000 0.000 0.269 138 N C -1.267 174.322 175.510 0.131 0.000 1.073 138 N CA 0.512 53.584 53.050 0.037 0.000 0.748 138 N CB -1.472 37.042 38.487 0.046 0.000 0.894 138 N HN 0.435 nan 8.380 nan 0.000 0.548 139 F N -1.606 118.417 119.950 0.122 0.000 2.598 139 F HA 0.856 5.383 4.527 0.000 0.000 0.327 139 F C -0.402 175.589 175.800 0.319 0.000 1.057 139 F CA -1.480 56.581 58.000 0.101 0.000 0.957 139 F CB 1.320 40.208 39.000 -0.187 0.000 1.278 139 F HN 0.031 nan 8.300 nan 0.000 0.484 140 Y N 1.300 121.882 120.300 0.469 0.000 2.436 140 Y HA 0.518 5.068 4.550 0.000 0.000 0.327 140 Y C -3.066 173.124 175.900 0.483 0.000 1.138 140 Y CA -2.377 55.987 58.100 0.440 0.000 1.042 140 Y CB 2.422 41.024 38.460 0.237 0.000 1.302 140 Y HN 0.424 nan 8.280 nan 0.000 0.439 141 P HA 0.129 nan 4.420 nan 0.000 0.274 141 P C -0.118 177.174 177.300 -0.014 0.000 1.260 141 P CA -0.028 62.672 63.100 -0.666 0.000 0.793 141 P CB 0.744 32.196 31.700 -0.415 0.000 1.048 142 K N -0.131 120.110 120.400 -0.265 0.000 2.211 142 K HA -0.046 4.274 4.320 0.000 0.000 0.203 142 K C -0.236 176.404 176.600 0.068 0.000 1.050 142 K CA 1.111 57.232 56.287 -0.277 0.000 0.945 142 K CB -0.568 31.331 32.500 -1.001 0.000 0.732 142 K HN 0.335 nan 8.250 nan 0.000 0.451 143 D N 2.097 122.485 120.400 -0.019 0.000 2.389 143 D HA 0.089 4.729 4.640 0.000 0.000 0.263 143 D C -0.274 176.091 176.300 0.108 0.000 1.255 143 D CA 0.652 54.650 54.000 -0.002 0.000 0.914 143 D CB 0.743 41.500 40.800 -0.071 0.000 1.116 143 D HN 0.279 nan 8.370 nan 0.000 0.502 144 I N 1.787 122.416 120.570 0.097 0.000 2.841 144 I HA 0.200 4.370 4.170 0.000 0.000 0.298 144 I C -1.640 174.509 176.117 0.053 0.000 1.304 144 I CA -0.836 60.495 61.300 0.053 0.000 1.019 144 I CB 2.624 40.520 38.000 -0.174 0.000 1.282 144 I HN 0.059 nan 8.210 nan 0.000 0.432 145 N N 5.255 123.960 118.700 0.008 0.000 2.407 145 N HA 0.582 5.322 4.740 0.000 0.000 0.277 145 N C -1.871 173.617 175.510 -0.036 0.000 0.995 145 N CA -0.315 52.744 53.050 0.016 0.000 0.903 145 N CB 1.922 40.412 38.487 0.006 0.000 1.218 145 N HN 0.276 nan 8.380 nan 0.000 0.487 146 V N 3.616 123.513 119.914 -0.029 0.000 2.417 146 V HA 0.561 4.681 4.120 0.000 0.000 0.291 146 V C -0.250 175.780 176.094 -0.107 0.000 1.024 146 V CA -0.636 61.591 62.300 -0.123 0.000 0.861 146 V CB 1.402 33.126 31.823 -0.164 0.000 0.985 146 V HN 0.539 nan 8.190 nan 0.000 0.436 147 K N 2.771 123.067 120.400 -0.173 0.000 2.375 147 K HA 0.528 4.848 4.320 0.000 0.000 0.249 147 K C -1.499 174.994 176.600 -0.179 0.000 0.942 147 K CA -0.571 55.663 56.287 -0.089 0.000 0.806 147 K CB 2.288 34.768 32.500 -0.033 0.000 1.227 147 K HN 0.608 nan 8.250 nan 0.000 0.430 148 W N 1.817 123.107 121.300 -0.017 0.000 2.520 148 W HA 0.461 5.122 4.660 0.000 0.000 0.323 148 W C 0.130 176.622 176.519 -0.045 0.000 1.062 148 W CA -0.486 56.848 57.345 -0.019 0.000 1.215 148 W CB 1.384 30.846 29.460 0.003 0.000 1.340 148 W HN 0.129 nan 8.180 nan 0.000 0.516 149 K N 3.861 124.371 120.400 0.183 0.000 2.443 149 K HA 0.554 4.874 4.320 0.000 0.000 0.252 149 K C -1.105 175.469 176.600 -0.044 0.000 0.933 149 K CA -0.750 55.557 56.287 0.033 0.000 0.792 149 K CB 2.014 34.498 32.500 -0.027 0.000 1.185 149 K HN 0.358 nan 8.250 nan 0.000 0.425 150 I N 3.011 123.480 120.570 -0.168 0.000 2.382 150 I HA 0.129 4.300 4.170 0.000 0.000 0.286 150 I C -0.512 175.384 176.117 -0.369 0.000 1.002 150 I CA -0.447 60.609 61.300 -0.406 0.000 1.135 150 I CB 1.532 39.183 38.000 -0.582 0.000 1.288 150 I HN 0.682 nan 8.210 nan 0.000 0.448 151 D N 5.421 125.615 120.400 -0.343 0.000 2.772 151 D HA -0.194 4.447 4.640 0.000 0.000 0.233 151 D C 1.137 177.345 176.300 -0.154 0.000 1.143 151 D CA 1.626 55.490 54.000 -0.227 0.000 0.700 151 D CB -0.898 39.776 40.800 -0.211 0.000 1.076 151 D HN 1.151 nan 8.370 nan 0.000 0.430 152 G N -1.117 107.601 108.800 -0.136 0.000 2.179 152 G HA2 -0.285 3.676 3.960 0.000 0.000 0.260 152 G HA3 -0.285 3.676 3.960 0.000 0.000 0.260 152 G C 0.292 175.143 174.900 -0.081 0.000 0.977 152 G CA 0.800 45.844 45.100 -0.093 0.000 0.641 152 G HN 1.241 nan 8.290 nan 0.000 0.533 153 S N -0.473 115.168 115.700 -0.099 0.000 2.503 153 S HA 0.679 5.149 4.470 0.000 0.000 0.301 153 S C -0.308 174.256 174.600 -0.060 0.000 1.087 153 S CA -0.305 57.851 58.200 -0.074 0.000 1.042 153 S CB 2.674 65.827 63.200 -0.077 0.000 1.043 153 S HN 0.522 nan 8.310 nan 0.000 0.489 154 E N 0.913 121.097 120.200 -0.028 0.000 2.344 154 E HA 0.182 4.533 4.350 0.000 0.000 0.270 154 E C -0.389 176.219 176.600 0.012 0.000 1.021 154 E CA -0.394 56.009 56.400 0.005 0.000 0.887 154 E CB 0.518 30.225 29.700 0.013 0.000 0.997 154 E HN 0.526 nan 8.360 nan 0.000 0.429 155 R N 3.138 123.669 120.500 0.052 0.000 2.310 155 R HA 0.141 4.481 4.340 0.000 0.000 0.324 155 R C -0.061 176.287 176.300 0.079 0.000 0.955 155 R CA 0.045 56.170 56.100 0.042 0.000 0.830 155 R CB 0.884 31.199 30.300 0.025 0.000 1.154 155 R HN 0.627 nan 8.270 nan 0.000 0.458 156 Q N 1.769 121.600 119.800 0.052 0.000 2.378 156 Q HA 0.156 4.496 4.340 0.000 0.000 0.229 156 Q C -0.160 175.866 176.000 0.043 0.000 0.882 156 Q CA 0.025 55.865 55.803 0.062 0.000 0.936 156 Q CB 0.392 29.160 28.738 0.051 0.000 1.092 156 Q HN 0.641 nan 8.270 nan 0.000 0.535 157 N N 0.137 118.850 118.700 0.022 0.000 2.499 157 N HA 0.228 4.969 4.740 0.000 0.000 0.281 157 N C 0.622 176.124 175.510 -0.013 0.000 1.098 157 N CA 0.689 53.745 53.050 0.010 0.000 0.979 157 N CB 1.362 39.855 38.487 0.010 0.000 1.121 157 N HN 0.214 nan 8.380 nan 0.000 0.466 158 G N -0.071 108.718 108.800 -0.018 0.000 2.132 158 G HA2 -0.217 3.744 3.960 0.000 0.000 0.234 158 G HA3 -0.217 3.744 3.960 0.000 0.000 0.234 158 G C -0.559 174.291 174.900 -0.084 0.000 0.989 158 G CA 0.181 45.252 45.100 -0.050 0.000 0.676 158 G HN 0.593 nan 8.290 nan 0.000 0.522 159 V N 1.771 121.661 119.914 -0.040 0.000 2.439 159 V HA 0.729 4.849 4.120 0.000 0.000 0.282 159 V C 0.221 176.325 176.094 0.017 0.000 1.039 159 V CA -0.918 61.369 62.300 -0.021 0.000 0.913 159 V CB 1.880 33.757 31.823 0.090 0.000 0.983 159 V HN 0.330 nan 8.190 nan 0.000 0.460 160 L N 5.531 126.758 121.223 0.008 0.000 2.372 160 L HA 0.642 4.982 4.340 0.000 0.000 0.274 160 L C -0.918 175.944 176.870 -0.014 0.000 0.988 160 L CA -0.123 54.722 54.840 0.008 0.000 0.833 160 L CB 1.581 43.633 42.059 -0.012 0.000 1.236 160 L HN 0.618 nan 8.230 nan 0.000 0.410 161 N N 2.412 121.081 118.700 -0.052 0.000 2.370 161 N HA 0.568 5.309 4.740 0.000 0.000 0.303 161 N C -1.008 174.285 175.510 -0.361 0.000 1.103 161 N CA -0.267 52.609 53.050 -0.289 0.000 0.848 161 N CB 2.236 40.451 38.487 -0.453 0.000 1.235 161 N HN 0.546 nan 8.380 nan 0.000 0.496 162 S N 0.635 116.015 115.700 -0.534 0.000 2.536 162 S HA 0.671 5.141 4.470 0.000 0.000 0.271 162 S C -1.808 172.605 174.600 -0.310 0.000 1.134 162 S CA -0.719 57.352 58.200 -0.213 0.000 0.897 162 S CB 0.789 63.984 63.200 -0.008 0.000 1.094 162 S HN 0.424 nan 8.310 nan 0.000 0.473 163 W N 2.312 123.689 121.300 0.128 0.000 2.864 163 W HA 0.411 5.071 4.660 0.000 0.000 0.343 163 W C 0.242 176.837 176.519 0.127 0.000 1.109 163 W CA -0.813 56.620 57.345 0.146 0.000 1.192 163 W CB 1.706 31.243 29.460 0.129 0.000 1.426 163 W HN 0.792 nan 8.180 nan 0.000 0.529 164 T N -1.577 113.191 114.554 0.357 0.000 2.912 164 T HA 0.214 4.565 4.350 0.000 0.000 0.280 164 T C -0.188 174.681 174.700 0.282 0.000 0.989 164 T CA -0.476 61.765 62.100 0.235 0.000 0.995 164 T CB 2.185 71.135 68.868 0.136 0.000 1.077 164 T HN 0.205 nan 8.240 nan 0.000 0.531 165 D N -0.381 120.131 120.400 0.188 0.000 2.433 165 D HA 0.120 4.760 4.640 0.000 0.000 0.255 165 D C 0.028 176.370 176.300 0.071 0.000 1.226 165 D CA -0.458 53.658 54.000 0.193 0.000 1.015 165 D CB 0.935 41.800 40.800 0.110 0.000 1.091 165 D HN 0.683 nan 8.370 nan 0.000 0.527 166 Q N 0.864 120.622 119.800 -0.070 0.000 2.300 166 Q HA 0.003 4.343 4.340 0.000 0.000 0.280 166 Q C -0.795 175.050 176.000 -0.259 0.000 1.033 166 Q CA -0.199 55.299 55.803 -0.508 0.000 0.903 166 Q CB 0.552 29.003 28.738 -0.477 0.000 1.195 166 Q HN 0.266 nan 8.270 nan 0.000 0.386 167 D N 1.613 121.845 120.400 -0.279 0.000 2.390 167 D HA -0.008 4.633 4.640 0.000 0.000 0.249 167 D C 0.786 177.008 176.300 -0.131 0.000 1.144 167 D CA 0.334 54.239 54.000 -0.158 0.000 0.880 167 D CB 1.107 41.824 40.800 -0.139 0.000 1.182 167 D HN 0.592 nan 8.370 nan 0.000 0.451 168 S N 4.207 119.855 115.700 -0.086 0.000 2.368 168 S HA -0.180 4.290 4.470 0.000 0.000 0.225 168 S C 1.611 176.172 174.600 -0.065 0.000 1.030 168 S CA 0.542 58.702 58.200 -0.066 0.000 0.999 168 S CB -0.181 62.992 63.200 -0.044 0.000 0.844 168 S HN 0.416 nan 8.310 nan 0.000 0.459 169 K N 2.129 122.492 120.400 -0.061 0.000 2.097 169 K HA -0.069 4.251 4.320 0.000 0.000 0.206 169 K C 0.961 177.524 176.600 -0.061 0.000 1.049 169 K CA 1.744 57.999 56.287 -0.053 0.000 0.933 169 K CB -0.501 31.972 32.500 -0.045 0.000 0.717 169 K HN 0.827 nan 8.250 nan 0.000 0.442 170 D N -2.936 117.416 120.400 -0.080 0.000 2.530 170 D HA 0.097 4.737 4.640 0.000 0.000 0.253 170 D C -0.345 175.882 176.300 -0.121 0.000 1.338 170 D CA -0.122 53.828 54.000 -0.084 0.000 0.806 170 D CB 0.232 40.995 40.800 -0.062 0.000 1.160 170 D HN -0.153 nan 8.370 nan 0.000 0.514 171 S N -0.483 115.126 115.700 -0.152 0.000 3.521 171 S HA -0.174 4.297 4.470 0.000 0.000 0.328 171 S C 0.552 175.008 174.600 -0.240 0.000 1.165 171 S CA 1.192 59.265 58.200 -0.212 0.000 0.941 171 S CB -2.378 60.689 63.200 -0.221 0.000 0.951 171 S HN 0.877 nan 8.310 nan 0.000 0.539 172 T N -1.532 112.892 114.554 -0.218 0.000 2.923 172 T HA 0.778 5.128 4.350 0.000 0.000 0.281 172 T C -0.353 174.099 174.700 -0.413 0.000 0.995 172 T CA -0.666 61.328 62.100 -0.176 0.000 0.985 172 T CB 1.131 69.952 68.868 -0.079 0.000 1.114 172 T HN 0.146 nan 8.240 nan 0.000 0.548 173 Y N -0.700 119.400 120.300 -0.333 0.000 2.549 173 Y HA 0.680 5.230 4.550 0.000 0.000 0.339 173 Y C 0.477 175.952 175.900 -0.707 0.000 1.053 173 Y CA -0.810 57.007 58.100 -0.472 0.000 1.105 173 Y CB 2.598 40.724 38.460 -0.557 0.000 1.258 173 Y HN 0.773 nan 8.280 nan 0.000 0.478 174 S N 2.204 117.835 115.700 -0.115 0.000 2.569 174 S HA 0.697 5.167 4.470 0.000 0.000 0.280 174 S C -1.333 173.440 174.600 0.288 0.000 1.111 174 S CA -0.875 57.374 58.200 0.082 0.000 0.887 174 S CB 1.913 65.151 63.200 0.064 0.000 1.095 174 S HN 0.645 nan 8.310 nan 0.000 0.476 175 M N 1.916 121.739 119.600 0.372 0.000 2.501 175 M HA 0.622 5.102 4.480 0.000 0.000 0.293 175 M C -1.510 174.866 176.300 0.127 0.000 1.192 175 M CA -0.331 55.048 55.300 0.131 0.000 0.886 175 M CB 2.146 34.788 32.600 0.069 0.000 1.710 175 M HN 0.627 nan 8.290 nan 0.000 0.457 176 S N 1.619 117.311 115.700 -0.013 0.000 2.521 176 S HA 0.719 5.189 4.470 0.000 0.000 0.295 176 S C -1.543 173.003 174.600 -0.091 0.000 1.098 176 S CA -0.441 57.813 58.200 0.089 0.000 0.999 176 S CB 1.754 65.085 63.200 0.218 0.000 1.034 176 S HN 0.703 nan 8.310 nan 0.000 0.483 177 S N 3.009 118.693 115.700 -0.026 0.000 2.672 177 S HA 0.661 5.131 4.470 0.000 0.000 0.291 177 S C -1.188 173.554 174.600 0.238 0.000 1.145 177 S CA -0.393 57.865 58.200 0.098 0.000 1.013 177 S CB 1.216 64.505 63.200 0.148 0.000 1.017 177 S HN 0.719 nan 8.310 nan 0.000 0.487 178 T N 4.995 119.613 114.554 0.107 0.000 2.792 178 T HA 0.504 4.855 4.350 0.000 0.000 0.280 178 T C -1.027 173.532 174.700 -0.234 0.000 0.990 178 T CA -0.432 61.642 62.100 -0.044 0.000 0.960 178 T CB 1.158 69.978 68.868 -0.081 0.000 0.939 178 T HN 0.533 nan 8.240 nan 0.000 0.439 179 L N 3.801 124.671 121.223 -0.587 0.000 2.287 179 L HA 0.649 4.990 4.340 0.000 0.000 0.287 179 L C -0.401 176.229 176.870 -0.400 0.000 1.022 179 L CA 0.154 54.568 54.840 -0.710 0.000 0.814 179 L CB 1.218 42.436 42.059 -1.401 0.000 1.217 179 L HN 0.586 nan 8.230 nan 0.000 0.420 180 T N 6.384 120.793 114.554 -0.242 0.000 2.807 180 T HA 0.787 5.137 4.350 0.000 0.000 0.279 180 T C -0.601 174.043 174.700 -0.093 0.000 0.993 180 T CA -0.287 61.718 62.100 -0.158 0.000 0.970 180 T CB 1.159 69.958 68.868 -0.116 0.000 0.950 180 T HN 0.449 nan 8.240 nan 0.000 0.441 181 L N 1.045 122.234 121.223 -0.056 0.000 2.301 181 L HA 0.722 5.062 4.340 0.000 0.000 0.249 181 L C 0.668 177.547 176.870 0.016 0.000 1.069 181 L CA -1.341 53.508 54.840 0.016 0.000 0.865 181 L CB 0.689 42.814 42.059 0.111 0.000 1.467 181 L HN 0.635 nan 8.230 nan 0.000 0.419 182 T N -3.209 111.372 114.554 0.044 0.000 2.828 182 T HA 0.205 4.555 4.350 0.000 0.000 0.290 182 T C 0.823 175.563 174.700 0.068 0.000 1.019 182 T CA -0.289 61.832 62.100 0.034 0.000 1.031 182 T CB 1.025 69.912 68.868 0.031 0.000 1.001 182 T HN 0.771 nan 8.240 nan 0.000 0.531 183 K N 0.466 120.895 120.400 0.049 0.000 2.057 183 K HA -0.176 4.144 4.320 0.000 0.000 0.207 183 K C 1.418 178.087 176.600 0.116 0.000 1.049 183 K CA 1.683 58.022 56.287 0.087 0.000 0.931 183 K CB -0.286 32.241 32.500 0.045 0.000 0.714 183 K HN 0.611 nan 8.250 nan 0.000 0.440 184 D N 0.812 121.247 120.400 0.058 0.000 2.097 184 D HA -0.188 4.452 4.640 0.000 0.000 0.195 184 D C 1.808 178.106 176.300 -0.004 0.000 0.989 184 D CA 1.145 55.160 54.000 0.025 0.000 0.827 184 D CB -0.071 40.734 40.800 0.007 0.000 0.966 184 D HN 0.431 nan 8.370 nan 0.000 0.456 185 E N -0.580 119.629 120.200 0.015 0.000 2.107 185 E HA -0.182 4.168 4.350 0.000 0.000 0.191 185 E C 2.055 178.616 176.600 -0.067 0.000 0.982 185 E CA 0.324 56.693 56.400 -0.052 0.000 0.809 185 E CB -0.068 29.666 29.700 0.057 0.000 0.756 185 E HN 0.271 nan 8.360 nan 0.000 0.459 186 Y N 1.894 122.214 120.300 0.032 0.000 2.165 186 Y HA -0.184 4.366 4.550 0.000 0.000 0.286 186 Y C 1.531 177.502 175.900 0.117 0.000 1.155 186 Y CA 1.939 60.126 58.100 0.145 0.000 1.164 186 Y CB -0.043 38.442 38.460 0.041 0.000 0.978 186 Y HN 0.027 nan 8.280 nan 0.000 0.513 187 E N -0.405 119.733 120.200 -0.102 0.000 2.511 187 E HA -0.080 4.270 4.350 0.000 0.000 0.196 187 E C 1.822 178.313 176.600 -0.181 0.000 1.066 187 E CA 0.072 56.377 56.400 -0.157 0.000 0.871 187 E CB 0.033 29.727 29.700 -0.010 0.000 0.863 187 E HN 0.393 nan 8.360 nan 0.000 0.520 188 R N -0.095 120.229 120.500 -0.294 0.000 2.282 188 R HA 0.052 4.392 4.340 0.000 0.000 0.195 188 R C 0.424 176.521 176.300 -0.339 0.000 0.909 188 R CA 0.204 56.102 56.100 -0.336 0.000 1.039 188 R CB 0.450 30.499 30.300 -0.418 0.000 1.015 188 R HN 0.097 nan 8.270 nan 0.000 0.513 189 H N -1.473 117.536 119.070 -0.102 0.000 2.630 189 H HA 0.295 4.852 4.556 0.000 0.000 0.343 189 H C -0.036 175.189 175.328 -0.172 0.000 1.232 189 H CA -0.585 55.357 56.048 -0.177 0.000 1.294 189 H CB 1.510 31.082 29.762 -0.317 0.000 1.746 189 H HN 0.002 nan 8.280 nan 0.000 0.593 190 N N -0.544 118.106 118.700 -0.082 0.000 2.684 190 N HA 0.028 4.768 4.740 0.000 0.000 0.220 190 N C -0.395 175.037 175.510 -0.130 0.000 1.037 190 N CA -0.031 52.980 53.050 -0.066 0.000 0.975 190 N CB 0.391 38.847 38.487 -0.050 0.000 1.426 190 N HN 0.198 nan 8.380 nan 0.000 0.450 191 S N 0.224 115.760 115.700 -0.273 0.000 2.457 191 S HA 0.385 4.855 4.470 0.000 0.000 0.289 191 S C -1.356 172.912 174.600 -0.553 0.000 1.163 191 S CA -0.430 57.589 58.200 -0.302 0.000 1.078 191 S CB 0.362 63.446 63.200 -0.194 0.000 0.987 191 S HN 0.169 nan 8.310 nan 0.000 0.482 192 Y N 1.286 121.320 120.300 -0.444 0.000 2.328 192 Y HA 0.409 4.959 4.550 0.000 0.000 0.333 192 Y C 0.519 176.315 175.900 -0.174 0.000 0.958 192 Y CA -0.603 57.303 58.100 -0.323 0.000 1.167 192 Y CB 1.641 39.776 38.460 -0.543 0.000 1.151 192 Y HN 0.460 nan 8.280 nan 0.000 0.470 193 T N 2.682 117.286 114.554 0.083 0.000 2.824 193 T HA 0.265 4.615 4.350 0.000 0.000 0.282 193 T C -1.053 173.594 174.700 -0.088 0.000 0.993 193 T CA -0.548 61.558 62.100 0.011 0.000 0.967 193 T CB 1.018 69.853 68.868 -0.056 0.000 0.960 193 T HN 0.721 nan 8.240 nan 0.000 0.441 194 c N 4.221 122.633 118.600 -0.314 0.000 2.255 194 c HA 0.610 5.180 4.570 0.000 0.000 0.326 194 c C 0.077 173.921 174.090 -0.411 0.000 1.258 194 c CA -0.407 55.476 56.329 -0.742 0.000 1.676 194 c CB -1.034 41.045 42.510 -0.717 0.000 2.314 194 c HN 0.990 nan 8.230 nan 0.000 0.509 195 E N 4.009 123.977 120.200 -0.387 0.000 2.210 195 E HA 0.703 5.053 4.350 0.000 0.000 0.266 195 E C -0.978 175.495 176.600 -0.212 0.000 0.883 195 E CA -0.341 55.922 56.400 -0.228 0.000 0.761 195 E CB 1.829 31.436 29.700 -0.156 0.000 1.156 195 E HN 0.902 nan 8.360 nan 0.000 0.412 196 A N 2.937 125.659 122.820 -0.164 0.000 2.374 196 A HA 0.667 4.987 4.320 0.000 0.000 0.317 196 A C -0.778 176.755 177.584 -0.085 0.000 1.094 196 A CA -0.596 51.355 52.037 -0.144 0.000 0.765 196 A CB 2.070 20.956 19.000 -0.190 0.000 1.268 196 A HN 0.519 nan 8.150 nan 0.000 0.438 197 T N 2.217 116.736 114.554 -0.059 0.000 2.786 197 T HA 0.592 4.942 4.350 0.000 0.000 0.283 197 T C -0.844 173.877 174.700 0.035 0.000 0.992 197 T CA -0.078 62.011 62.100 -0.018 0.000 0.954 197 T CB 0.248 69.102 68.868 -0.022 0.000 0.934 197 T HN 0.672 nan 8.240 nan 0.000 0.440 198 H N 1.588 120.608 119.070 -0.083 0.000 3.012 198 H HA 0.305 4.862 4.556 0.000 0.000 0.367 198 H C 0.706 176.014 175.328 -0.034 0.000 1.211 198 H CA -0.677 55.325 56.048 -0.077 0.000 1.139 198 H CB 1.996 31.692 29.762 -0.110 0.000 1.838 198 H HN 0.555 nan 8.280 nan 0.000 0.550 199 K N 0.680 120.751 120.400 -0.548 0.000 2.113 199 K HA -0.137 4.183 4.320 0.000 0.000 0.208 199 K C 1.283 177.799 176.600 -0.140 0.000 1.047 199 K CA 2.238 58.325 56.287 -0.333 0.000 0.928 199 K CB -0.152 32.099 32.500 -0.415 0.000 0.716 199 K HN 0.641 nan 8.250 nan 0.000 0.446 200 T N -1.976 112.557 114.554 -0.035 0.000 3.227 200 T HA 0.026 4.376 4.350 0.000 0.000 0.257 200 T C 0.508 175.258 174.700 0.082 0.000 1.162 200 T CA 0.085 62.253 62.100 0.112 0.000 1.051 200 T CB 0.077 69.106 68.868 0.269 0.000 0.953 200 T HN 0.047 nan 8.240 nan 0.000 0.535 201 S N 0.168 115.897 115.700 0.048 0.000 2.543 201 S HA 0.439 4.909 4.470 0.000 0.000 0.271 201 S C 0.969 175.574 174.600 0.008 0.000 1.148 201 S CA -0.171 58.048 58.200 0.031 0.000 0.914 201 S CB 1.627 64.849 63.200 0.036 0.000 1.096 201 S HN 0.393 nan 8.310 nan 0.000 0.471 202 T N 0.659 115.215 114.554 0.003 0.000 3.023 202 T HA 0.158 4.509 4.350 0.000 0.000 0.266 202 T C 0.793 175.488 174.700 -0.007 0.000 1.093 202 T CA 0.800 62.898 62.100 -0.004 0.000 1.129 202 T CB -0.372 68.494 68.868 -0.003 0.000 0.899 202 T HN 0.687 nan 8.240 nan 0.000 0.491 203 S N 1.581 117.277 115.700 -0.005 0.000 2.607 203 S HA 0.668 5.138 4.470 0.000 0.000 0.303 203 S C -3.117 171.474 174.600 -0.014 0.000 1.086 203 S CA -1.920 56.273 58.200 -0.011 0.000 0.995 203 S CB 1.661 64.855 63.200 -0.011 0.000 1.084 203 S HN 0.109 nan 8.310 nan 0.000 0.507 204 P HA 0.228 nan 4.420 nan 0.000 0.268 204 P C -0.849 176.428 177.300 -0.038 0.000 1.205 204 P CA -0.144 62.935 63.100 -0.035 0.000 0.771 204 P CB 0.248 31.921 31.700 -0.045 0.000 0.858 205 I N 2.384 122.925 120.570 -0.049 0.000 2.325 205 I HA 0.197 4.367 4.170 0.000 0.000 0.291 205 I C 0.407 176.477 176.117 -0.078 0.000 1.019 205 I CA -0.508 60.760 61.300 -0.053 0.000 1.302 205 I CB 1.073 39.038 38.000 -0.057 0.000 1.401 205 I HN 0.020 nan 8.210 nan 0.000 0.485 206 V N 6.254 126.129 119.914 -0.064 0.000 2.715 206 V HA 0.564 4.684 4.120 0.000 0.000 0.310 206 V C -0.352 175.705 176.094 -0.062 0.000 1.054 206 V CA -0.714 61.541 62.300 -0.075 0.000 0.928 206 V CB 2.223 34.011 31.823 -0.059 0.000 1.007 206 V HN 0.572 nan 8.190 nan 0.000 0.437 207 K N 2.384 122.740 120.400 -0.073 0.000 2.581 207 K HA 0.729 5.049 4.320 0.000 0.000 0.249 207 K C -0.919 175.676 176.600 -0.008 0.000 0.966 207 K CA -0.148 56.116 56.287 -0.038 0.000 0.811 207 K CB 2.019 34.488 32.500 -0.052 0.000 1.223 207 K HN 0.936 nan 8.250 nan 0.000 0.438 208 S N 1.761 117.488 115.700 0.044 0.000 2.671 208 S HA 0.868 5.338 4.470 0.000 0.000 0.277 208 S C -1.170 173.545 174.600 0.192 0.000 1.165 208 S CA -0.989 57.255 58.200 0.073 0.000 0.822 208 S CB 1.036 64.230 63.200 -0.009 0.000 1.150 208 S HN 0.580 nan 8.310 nan 0.000 0.479 209 F N -1.086 118.931 119.950 0.113 0.000 2.654 209 F HA 0.811 5.338 4.527 0.000 0.000 0.308 209 F C -1.755 174.137 175.800 0.154 0.000 1.108 209 F CA -1.009 57.054 58.000 0.106 0.000 0.957 209 F CB 0.921 39.977 39.000 0.094 0.000 1.309 209 F HN 0.504 nan 8.300 nan 0.000 0.446 210 N N 1.544 120.408 118.700 0.274 0.000 2.392 210 N HA 0.491 5.231 4.740 0.000 0.000 0.283 210 N C -1.283 174.426 175.510 0.331 0.000 1.003 210 N CA -1.013 52.140 53.050 0.171 0.000 0.892 210 N CB 1.601 40.144 38.487 0.093 0.000 1.193 210 N HN 0.754 nan 8.380 nan 0.000 0.487 211 R N 0.963 121.658 120.500 0.325 0.000 2.457 211 R HA 0.598 4.938 4.340 0.000 0.000 0.284 211 R C -0.590 175.799 176.300 0.148 0.000 1.024 211 R CA -0.439 55.846 56.100 0.308 0.000 1.025 211 R CB 0.875 31.360 30.300 0.308 0.000 1.063 211 R HN 0.569 nan 8.270 nan 0.000 0.493 212 N N -0.370 118.401 118.700 0.118 0.000 3.667 212 N HA 0.294 5.034 4.740 0.000 0.000 0.347 212 N C -1.683 173.863 175.510 0.061 0.000 1.550 212 N CA -0.947 52.145 53.050 0.070 0.000 0.731 212 N CB 1.373 39.896 38.487 0.060 0.000 2.741 212 N HN 0.547 nan 8.380 nan 0.000 0.555 213 E N 0.504 120.731 120.200 0.045 0.000 2.321 213 E HA 0.545 4.895 4.350 0.000 0.000 0.281 213 E C -1.531 175.087 176.600 0.030 0.000 0.910 213 E CA -0.290 56.133 56.400 0.038 0.000 0.770 213 E CB 2.187 31.905 29.700 0.031 0.000 1.225 213 E HN 0.691 nan 8.360 nan 0.000 0.417 214 C N 0.000 119.317 119.300 0.028 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.031 59.018 0.022 0.000 1.963 214 C CB 0.000 27.752 27.740 0.020 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568