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 1hkl_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASLGERVS LTcRASQEIN GYLGWLQQKP DGTIKRLIYA DATA SEQUENCE ASTLHSGVPK RFSGSRSGSD YSLTISSLES EDFADYYcLQ YASYPRTFGG DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 0.000 176.298 176.300 -0.004 0.000 2.045 1 D CA 0.000 54.002 54.000 0.003 0.000 0.868 1 D CB 0.000 40.807 40.800 0.012 0.000 0.688 2 I N 2.966 123.523 120.570 -0.020 0.000 2.556 2 I HA -0.089 nan 4.170 nan 0.000 0.284 2 I C -0.664 175.441 176.117 -0.021 0.000 1.114 2 I CA 0.539 61.824 61.300 -0.025 0.000 1.418 2 I CB 0.259 38.228 38.000 -0.051 0.000 1.394 2 I HN 0.587 8.779 8.210 -0.031 0.000 0.552 3 Q N 6.429 126.226 119.800 -0.005 0.000 2.307 3 Q HA 0.464 nan 4.340 nan 0.000 0.262 3 Q C -1.029 174.976 176.000 0.008 0.000 0.961 3 Q CA -1.135 54.673 55.803 0.008 0.000 0.882 3 Q CB 2.149 30.900 28.738 0.023 0.000 1.264 3 Q HN 0.366 8.635 8.270 -0.001 0.000 0.446 4 M N 3.157 122.763 119.600 0.010 0.000 2.080 4 M HA 0.360 nan 4.480 nan 0.000 0.350 4 M C -0.116 176.216 176.300 0.052 0.000 1.173 4 M CA -2.456 52.850 55.300 0.011 0.000 1.052 4 M CB -0.552 32.034 32.600 -0.025 0.000 1.577 4 M HN 0.642 8.942 8.290 0.018 0.000 0.455 5 T N 8.149 122.740 114.554 0.063 0.000 2.832 5 T HA 0.291 nan 4.350 nan 0.000 0.313 5 T C -1.313 173.449 174.700 0.103 0.000 1.035 5 T CA -0.515 61.632 62.100 0.079 0.000 0.950 5 T CB -0.685 68.224 68.868 0.069 0.000 0.984 5 T HN 0.798 8.967 8.240 0.060 0.107 0.486 6 Q N 7.551 127.423 119.800 0.120 0.000 2.259 6 Q HA 0.396 nan 4.340 nan 0.000 0.249 6 Q C -1.355 174.726 176.000 0.135 0.000 0.914 6 Q CA -0.262 55.635 55.803 0.156 0.000 0.904 6 Q CB 1.566 30.414 28.738 0.184 0.000 1.213 6 Q HN 0.372 8.711 8.270 0.116 0.000 0.428 7 S N 4.860 120.647 115.700 0.145 0.000 2.533 7 S HA 0.586 nan 4.470 nan 0.000 0.271 7 S C -2.763 171.897 174.600 0.100 0.000 1.143 7 S CA -3.135 55.128 58.200 0.106 0.000 0.891 7 S CB 1.528 64.779 63.200 0.085 0.000 1.105 7 S HN 0.703 9.124 8.310 0.184 0.000 0.468 8 P HA 0.391 nan 4.420 nan 0.000 0.284 8 P C 0.101 177.442 177.300 0.069 0.000 1.292 8 P CA -0.829 62.307 63.100 0.061 0.000 0.800 8 P CB 1.965 33.690 31.700 0.042 0.000 1.188 9 S N -1.006 114.730 115.700 0.060 0.000 2.371 9 S HA -0.246 nan 4.470 nan 0.000 0.221 9 S C -0.293 174.341 174.600 0.057 0.000 1.036 9 S CA 2.318 60.554 58.200 0.060 0.000 0.965 9 S CB 0.319 63.552 63.200 0.055 0.000 0.845 9 S HN 0.547 8.888 8.310 0.052 0.000 0.475 10 S N 0.206 115.936 115.700 0.050 0.000 2.568 10 S HA 0.773 nan 4.470 nan 0.000 0.302 10 S C -1.709 172.915 174.600 0.041 0.000 1.082 10 S CA -0.380 57.850 58.200 0.050 0.000 1.009 10 S CB 2.598 65.821 63.200 0.038 0.000 1.069 10 S HN -0.818 7.518 8.310 0.043 0.000 0.500 11 L N 3.686 124.934 121.223 0.041 0.000 2.565 11 L HA 0.437 nan 4.340 nan 0.000 0.261 11 L C -2.450 174.428 176.870 0.013 0.000 0.932 11 L CA 0.574 55.428 54.840 0.024 0.000 0.878 11 L CB 3.324 45.394 42.059 0.019 0.000 1.333 11 L HN 0.448 8.708 8.230 0.051 0.000 0.409 12 S N 5.797 121.505 115.700 0.013 0.000 2.530 12 S HA 0.785 nan 4.470 nan 0.000 0.322 12 S C -1.705 172.893 174.600 -0.004 0.000 1.085 12 S CA -1.040 57.169 58.200 0.016 0.000 1.096 12 S CB 0.626 63.879 63.200 0.089 0.000 0.988 12 S HN 0.148 8.468 8.310 0.016 0.000 0.466 13 A N 6.787 129.581 122.820 -0.045 0.000 2.435 13 A HA 0.644 nan 4.320 nan 0.000 0.296 13 A C -2.043 175.502 177.584 -0.066 0.000 1.147 13 A CA -1.628 50.381 52.037 -0.048 0.000 0.775 13 A CB 3.790 22.758 19.000 -0.054 0.000 1.340 13 A HN 0.828 8.929 8.150 -0.081 0.000 0.427 14 S N -1.272 114.393 115.700 -0.058 0.000 2.608 14 S HA 0.325 nan 4.470 nan 0.000 0.291 14 S C -0.758 173.806 174.600 -0.060 0.000 1.146 14 S CA -1.259 56.903 58.200 -0.064 0.000 1.043 14 S CB 1.159 64.328 63.200 -0.052 0.000 1.037 14 S HN -0.023 8.550 8.310 -0.049 -0.292 0.520 15 L N 1.087 122.276 121.223 -0.057 0.000 2.554 15 L HA -0.310 nan 4.340 nan 0.000 0.293 15 L C 1.331 178.172 176.870 -0.048 0.000 1.252 15 L CA 1.715 56.528 54.840 -0.046 0.000 0.862 15 L CB -0.444 41.593 42.059 -0.037 0.000 1.113 15 L HN 0.369 8.562 8.230 -0.062 0.000 0.510 16 G N 3.544 112.313 108.800 -0.052 0.000 2.168 16 G HA2 -0.353 nan 3.960 nan 0.000 0.257 16 G HA3 -0.353 nan 3.960 nan 0.000 0.257 16 G C -0.879 173.983 174.900 -0.064 0.000 0.997 16 G CA 0.407 45.472 45.100 -0.058 0.000 0.708 16 G HN 0.731 8.892 8.290 -0.050 0.100 0.520 17 E N -0.501 119.658 120.200 -0.068 0.000 2.277 17 E HA 0.108 nan 4.350 nan 0.000 0.274 17 E C -1.052 175.495 176.600 -0.087 0.000 1.022 17 E CA -1.943 54.416 56.400 -0.069 0.000 0.853 17 E CB 2.478 32.141 29.700 -0.061 0.000 1.086 17 E HN -0.699 7.577 8.360 -0.067 0.043 0.397 18 R N 4.489 124.939 120.500 -0.083 0.000 2.196 18 R HA 0.168 nan 4.340 nan 0.000 0.340 18 R C -0.688 175.554 176.300 -0.097 0.000 1.043 18 R CA -0.190 55.851 56.100 -0.097 0.000 0.883 18 R CB 0.235 30.486 30.300 -0.082 0.000 1.078 18 R HN 0.206 8.435 8.270 -0.069 0.000 0.462 19 V N 2.826 122.666 119.914 -0.123 0.000 2.815 19 V HA 0.557 nan 4.120 nan 0.000 0.314 19 V C -1.832 174.173 176.094 -0.148 0.000 1.064 19 V CA -2.621 59.606 62.300 -0.122 0.000 0.952 19 V CB 2.801 34.549 31.823 -0.126 0.000 1.020 19 V HN 0.235 8.335 8.190 -0.149 0.000 0.439 20 S N 0.284 115.906 115.700 -0.129 0.000 2.614 20 S HA 0.652 nan 4.470 nan 0.000 0.288 20 S C -1.203 173.321 174.600 -0.127 0.000 1.137 20 S CA -0.495 57.621 58.200 -0.141 0.000 0.992 20 S CB 1.696 64.841 63.200 -0.092 0.000 1.026 20 S HN -0.028 8.221 8.310 -0.101 0.000 0.486 21 L N 6.779 127.887 121.223 -0.193 0.000 2.325 21 L HA 0.522 nan 4.340 nan 0.000 0.278 21 L C -1.177 175.703 176.870 0.017 0.000 1.023 21 L CA -0.882 53.890 54.840 -0.114 0.000 0.811 21 L CB 2.424 44.341 42.059 -0.236 0.000 1.249 21 L HN 0.981 8.926 8.230 -0.291 0.110 0.431 22 T N 4.359 119.016 114.554 0.172 0.000 2.887 22 T HA 0.623 nan 4.350 nan 0.000 0.288 22 T C -2.026 172.892 174.700 0.363 0.000 1.021 22 T CA -0.500 61.761 62.100 0.268 0.000 1.000 22 T CB 2.561 71.519 68.868 0.150 0.000 1.034 22 T HN 0.764 9.093 8.240 0.149 0.000 0.467 23 c N 4.560 123.388 118.600 0.379 0.000 2.571 23 c HA 0.506 nan 4.570 nan 0.000 0.343 23 c C -1.586 172.630 174.090 0.210 0.000 1.082 23 c CA -0.367 56.107 56.329 0.242 0.000 1.339 23 c CB 2.080 44.643 42.510 0.089 0.000 1.893 23 c HN 0.819 9.294 8.230 0.410 0.000 0.445 24 R N 5.580 126.170 120.500 0.151 0.000 2.368 24 R HA 0.548 nan 4.340 nan 0.000 0.302 24 R C -1.977 174.384 176.300 0.102 0.000 1.002 24 R CA -1.515 54.669 56.100 0.140 0.000 0.929 24 R CB 3.005 33.365 30.300 0.099 0.000 1.073 24 R HN 0.612 8.960 8.270 0.130 0.000 0.464 25 A N 5.855 128.747 122.820 0.120 0.000 2.310 25 A HA 0.464 nan 4.320 nan 0.000 0.299 25 A C -0.993 176.622 177.584 0.052 0.000 1.147 25 A CA -1.482 50.593 52.037 0.064 0.000 0.818 25 A CB 1.178 20.222 19.000 0.074 0.000 1.096 25 A HN -0.123 8.136 8.150 0.181 0.000 0.495 26 S N 1.680 117.397 115.700 0.028 0.000 2.348 26 S HA -0.222 nan 4.470 nan 0.000 0.219 26 S C 0.387 175.001 174.600 0.022 0.000 1.033 26 S CA 1.667 59.882 58.200 0.024 0.000 0.974 26 S CB 0.458 63.668 63.200 0.017 0.000 0.868 26 S HN 0.039 8.358 8.310 0.014 0.000 0.459 27 Q N 0.398 120.206 119.800 0.013 0.000 2.204 27 Q HA 0.149 nan 4.340 nan 0.000 0.254 27 Q C -1.604 174.408 176.000 0.021 0.000 0.981 27 Q CA -1.457 54.353 55.803 0.012 0.000 0.897 27 Q CB 1.699 30.437 28.738 -0.000 0.000 1.273 27 Q HN -0.513 7.760 8.270 0.004 0.000 0.464 28 E N 1.506 121.721 120.200 0.025 0.000 2.161 28 E HA -0.124 nan 4.350 nan 0.000 0.263 28 E C -0.398 176.221 176.600 0.032 0.000 1.185 28 E CA 1.005 57.429 56.400 0.040 0.000 0.938 28 E CB -0.663 29.057 29.700 0.034 0.000 1.023 28 E HN 0.336 8.707 8.360 0.020 0.000 0.433 29 I N -0.187 120.401 120.570 0.030 0.000 3.793 29 I HA 0.096 nan 4.170 nan 0.000 0.315 29 I C -0.543 175.588 176.117 0.024 0.000 1.275 29 I CA -0.652 60.636 61.300 -0.020 0.000 1.214 29 I CB -0.128 37.778 38.000 -0.157 0.000 1.018 29 I HN -0.113 8.134 8.210 0.062 0.000 0.439 30 N N 0.045 118.785 118.700 0.067 0.000 2.816 30 N HA -0.445 nan 4.740 nan 0.000 0.308 30 N C 0.925 176.345 175.510 -0.149 0.000 1.147 30 N CA 0.169 53.238 53.050 0.031 0.000 0.763 30 N CB -1.588 36.906 38.487 0.011 0.000 1.008 30 N HN -0.043 8.301 8.380 0.085 0.087 0.582 31 G N 2.007 110.786 108.800 -0.035 0.000 2.412 31 G HA2 -0.524 nan 3.960 nan 0.000 0.252 31 G HA3 -0.524 nan 3.960 nan 0.000 0.252 31 G C 0.225 174.865 174.900 -0.433 0.000 1.038 31 G CA 1.261 46.243 45.100 -0.196 0.000 0.628 31 G HN 0.742 9.197 8.290 0.275 0.000 0.531 32 Y N 2.637 122.683 120.300 -0.423 0.000 2.937 32 Y HA -0.020 nan 4.550 nan 0.000 0.364 32 Y C -1.796 173.395 175.900 -1.182 0.000 1.164 32 Y CA -0.368 57.133 58.100 -0.998 0.000 2.025 32 Y CB -2.401 35.463 38.460 -0.994 0.000 2.155 32 Y HN -0.310 7.600 8.280 -0.447 0.102 0.409 33 L N -0.025 120.839 121.223 -0.598 0.000 2.401 33 L HA 0.815 nan 4.340 nan 0.000 0.266 33 L C -2.134 174.704 176.870 -0.053 0.000 0.991 33 L CA -1.428 53.156 54.840 -0.427 0.000 0.818 33 L CB 4.162 45.751 42.059 -0.783 0.000 1.321 33 L HN 0.003 7.927 8.230 -0.406 0.063 0.413 34 G N 1.462 110.249 108.800 -0.021 0.000 2.537 34 G HA2 0.740 nan 3.960 nan 0.000 0.308 34 G HA3 0.740 nan 3.960 nan 0.000 0.308 34 G C -2.659 172.161 174.900 -0.134 0.000 1.237 34 G CA -1.199 43.946 45.100 0.075 0.000 0.968 34 G HN 0.588 8.703 8.290 -0.101 0.115 0.481 35 W N -1.200 120.206 121.300 0.177 0.000 2.702 35 W HA 0.704 nan 4.660 nan 0.000 0.331 35 W C -1.272 175.374 176.519 0.211 0.000 1.049 35 W CA -1.028 56.438 57.345 0.202 0.000 1.230 35 W CB 3.018 32.586 29.460 0.181 0.000 1.408 35 W HN 0.717 9.013 8.180 0.380 0.113 0.492 36 L N 0.699 122.232 121.223 0.516 0.000 2.279 36 L HA 0.858 nan 4.340 nan 0.000 0.262 36 L C -1.695 175.390 176.870 0.359 0.000 1.019 36 L CA -1.985 53.080 54.840 0.375 0.000 0.823 36 L CB 3.343 45.611 42.059 0.349 0.000 1.358 36 L HN 0.786 9.385 8.230 0.614 0.000 0.432 37 Q N -0.923 118.979 119.800 0.169 0.000 2.315 37 Q HA 0.451 nan 4.340 nan 0.000 0.273 37 Q C -2.669 173.310 176.000 -0.035 0.000 1.053 37 Q CA -0.929 54.825 55.803 -0.081 0.000 0.817 37 Q CB 4.204 32.848 28.738 -0.158 0.000 1.326 37 Q HN 0.425 8.787 8.270 0.153 0.000 0.423 38 Q N 6.095 125.853 119.800 -0.071 0.000 2.339 38 Q HA 0.448 nan 4.340 nan 0.000 0.268 38 Q C -1.200 174.760 176.000 -0.066 0.000 1.027 38 Q CA -1.232 54.565 55.803 -0.010 0.000 0.759 38 Q CB 2.769 31.561 28.738 0.091 0.000 1.244 38 Q HN 0.941 8.985 8.270 -0.182 0.117 0.464 39 K N 6.881 127.242 120.400 -0.065 0.000 2.219 39 K HA 0.254 nan 4.320 nan 0.000 0.258 39 K C -1.831 174.716 176.600 -0.089 0.000 1.008 39 K CA -1.900 54.337 56.287 -0.083 0.000 0.928 39 K CB -1.027 31.437 32.500 -0.060 0.000 0.983 39 K HN 0.528 8.751 8.250 -0.045 0.000 0.484 40 P HA -0.071 nan 4.420 nan 0.000 0.265 40 P C -0.383 176.867 177.300 -0.083 0.000 1.193 40 P CA 1.155 64.174 63.100 -0.135 0.000 0.765 40 P CB 0.161 31.725 31.700 -0.227 0.000 0.823 41 D N 0.278 120.645 120.400 -0.056 0.000 2.954 41 D HA -0.250 nan 4.640 nan 0.000 0.200 41 D C 0.285 176.567 176.300 -0.030 0.000 1.022 41 D CA 0.933 54.910 54.000 -0.038 0.000 1.003 41 D CB -0.352 40.424 40.800 -0.040 0.000 1.073 41 D HN 0.269 8.609 8.370 -0.050 0.000 0.438 42 G N -4.170 104.613 108.800 -0.030 0.000 2.697 42 G HA2 -0.300 nan 3.960 nan 0.000 0.200 42 G HA3 -0.300 nan 3.960 nan 0.000 0.200 42 G C -0.363 174.523 174.900 -0.024 0.000 1.106 42 G CA 0.250 45.335 45.100 -0.026 0.000 0.748 42 G HN -0.435 7.788 8.290 -0.032 0.048 0.503 43 T N 5.730 120.270 114.554 -0.023 0.000 2.849 43 T HA -0.163 nan 4.350 nan 0.000 0.289 43 T C -1.265 173.429 174.700 -0.009 0.000 1.010 43 T CA 2.318 64.409 62.100 -0.015 0.000 1.161 43 T CB 0.198 69.057 68.868 -0.014 0.000 0.989 43 T HN 0.016 8.241 8.240 -0.026 0.000 0.523 44 I N 4.397 124.968 120.570 0.001 0.000 2.493 44 I HA 0.527 nan 4.170 nan 0.000 0.298 44 I C -1.405 174.733 176.117 0.036 0.000 0.998 44 I CA -1.423 59.888 61.300 0.019 0.000 1.137 44 I CB 1.968 39.974 38.000 0.010 0.000 1.310 44 I HN -0.012 8.198 8.210 -0.001 0.000 0.445 45 K N 5.939 126.372 120.400 0.056 0.000 2.513 45 K HA 0.282 nan 4.320 nan 0.000 0.251 45 K C -1.970 174.702 176.600 0.120 0.000 0.939 45 K CA -1.441 54.893 56.287 0.077 0.000 0.793 45 K CB 4.096 36.624 32.500 0.048 0.000 1.241 45 K HN 0.839 9.024 8.250 0.061 0.101 0.431 46 R N 7.037 127.629 120.500 0.154 0.000 2.288 46 R HA 0.047 nan 4.340 nan 0.000 0.330 46 R C -0.132 176.311 176.300 0.237 0.000 1.069 46 R CA 0.441 56.644 56.100 0.172 0.000 0.941 46 R CB -0.351 29.991 30.300 0.071 0.000 0.998 46 R HN 0.715 9.079 8.270 0.156 0.000 0.452 47 L N 6.448 127.791 121.223 0.200 0.000 2.071 47 L HA 0.036 nan 4.340 nan 0.000 0.201 47 L C -0.197 176.795 176.870 0.204 0.000 1.076 47 L CA 2.205 57.115 54.840 0.117 0.000 0.755 47 L CB 0.951 43.003 42.059 -0.011 0.000 0.915 47 L HN 0.197 8.565 8.230 0.230 0.000 0.445 48 I N -6.691 114.051 120.570 0.286 0.000 2.730 48 I HA 0.522 nan 4.170 nan 0.000 0.298 48 I C -2.022 174.300 176.117 0.342 0.000 1.089 48 I CA -1.519 59.957 61.300 0.293 0.000 1.041 48 I CB 3.651 41.844 38.000 0.323 0.000 1.235 48 I HN -0.733 7.683 8.210 0.343 0.000 0.423 49 Y N 1.412 121.818 120.300 0.175 0.000 2.576 49 Y HA 0.582 nan 4.550 nan 0.000 0.346 49 Y C -1.837 174.178 175.900 0.193 0.000 1.018 49 Y CA -2.268 55.930 58.100 0.165 0.000 1.050 49 Y CB 2.666 41.160 38.460 0.057 0.000 1.280 49 Y HN 0.904 9.200 8.280 0.026 0.000 0.474 50 A N -0.695 122.305 122.820 0.300 0.000 2.872 50 A HA -0.577 nan 4.320 nan 0.000 0.273 50 A C 0.411 178.004 177.584 0.015 0.000 1.442 50 A CA 0.966 53.054 52.037 0.086 0.000 0.801 50 A CB -2.321 16.640 19.000 -0.064 0.000 1.031 50 A HN 0.420 8.944 8.150 0.623 0.000 0.582 51 A N -4.262 118.613 122.820 0.092 0.000 4.320 51 A HA -0.393 nan 4.320 nan 0.000 0.253 51 A C -1.028 176.708 177.584 0.254 0.000 0.699 51 A CA 2.602 54.768 52.037 0.216 0.000 1.188 51 A CB -1.025 18.164 19.000 0.315 0.000 1.126 51 A HN 0.751 8.855 8.150 0.116 0.116 0.699 52 S N -6.542 109.223 115.700 0.108 0.000 2.800 52 S HA 0.049 nan 4.470 nan 0.000 0.266 52 S C -0.061 174.529 174.600 -0.017 0.000 1.029 52 S CA 0.173 58.417 58.200 0.072 0.000 1.302 52 S CB 2.428 65.659 63.200 0.052 0.000 1.212 52 S HN -0.248 7.966 8.310 0.023 0.110 0.683 53 T N 6.684 121.147 114.554 -0.151 0.000 2.723 53 T HA 0.184 nan 4.350 nan 0.000 0.297 53 T C -1.414 173.176 174.700 -0.183 0.000 0.925 53 T CA 0.466 62.387 62.100 -0.299 0.000 1.030 53 T CB -0.081 68.316 68.868 -0.785 0.000 0.905 53 T HN -0.206 7.924 8.240 -0.184 0.000 0.502 54 L N 6.511 127.732 121.223 -0.004 0.000 2.416 54 L HA 0.082 nan 4.340 nan 0.000 0.272 54 L C -0.376 176.629 176.870 0.225 0.000 1.161 54 L CA -0.065 54.843 54.840 0.114 0.000 0.845 54 L CB 0.392 42.520 42.059 0.116 0.000 1.119 54 L HN 0.322 8.550 8.230 -0.003 0.000 0.464 55 H N 5.318 124.488 119.070 0.167 0.000 2.848 55 H HA 0.004 nan 4.556 nan 0.000 0.341 55 H C 0.206 175.607 175.328 0.123 0.000 1.060 55 H CA -0.871 55.295 56.048 0.197 0.000 1.444 55 H CB 1.705 31.555 29.762 0.148 0.000 1.446 55 H HN 0.739 9.215 8.280 0.326 0.000 0.583 56 S N 4.973 120.847 115.700 0.289 0.000 2.673 56 S HA -0.285 nan 4.470 nan 0.000 0.308 56 S C 0.611 175.145 174.600 -0.109 0.000 1.246 56 S CA 0.901 59.147 58.200 0.077 0.000 1.077 56 S CB 0.164 63.432 63.200 0.112 0.000 0.814 56 S HN 0.485 9.127 8.310 0.553 0.000 0.503 57 G N 4.586 113.363 108.800 -0.038 0.000 2.213 57 G HA2 -0.352 nan 3.960 nan 0.000 0.236 57 G HA3 -0.352 nan 3.960 nan 0.000 0.236 57 G C -0.684 174.201 174.900 -0.025 0.000 0.991 57 G CA -0.250 44.818 45.100 -0.052 0.000 0.629 57 G HN 0.134 8.433 8.290 0.015 0.000 0.517 58 V N 4.025 123.930 119.914 -0.016 0.000 2.521 58 V HA 0.126 nan 4.120 nan 0.000 0.286 58 V C -1.169 175.013 176.094 0.147 0.000 1.034 58 V CA -1.249 61.069 62.300 0.032 0.000 1.045 58 V CB -0.230 31.595 31.823 0.004 0.000 0.974 58 V HN -0.288 7.818 8.190 -0.020 0.072 0.480 59 P HA 0.010 nan 4.420 nan 0.000 0.264 59 P C -0.130 177.325 177.300 0.258 0.000 1.179 59 P CA -0.414 62.840 63.100 0.257 0.000 0.763 59 P CB 0.923 32.817 31.700 0.323 0.000 0.806 60 K N 2.876 123.350 120.400 0.124 0.000 2.574 60 K HA -0.151 nan 4.320 nan 0.000 0.193 60 K C 0.348 176.966 176.600 0.030 0.000 1.035 60 K CA 1.425 57.761 56.287 0.083 0.000 0.982 60 K CB -0.428 32.098 32.500 0.043 0.000 0.795 60 K HN 0.328 8.633 8.250 0.091 0.000 0.491 61 R N -4.831 115.646 120.500 -0.038 0.000 2.313 61 R HA -0.094 nan 4.340 nan 0.000 0.199 61 R C -0.509 175.585 176.300 -0.344 0.000 0.958 61 R CA 0.704 56.675 56.100 -0.214 0.000 1.047 61 R CB -0.480 29.629 30.300 -0.319 0.000 0.955 61 R HN -0.270 7.925 8.270 0.005 0.078 0.481 62 F N 1.632 121.564 119.950 -0.030 0.000 2.469 62 F HA 0.520 nan 4.527 nan 0.000 0.332 62 F C -0.928 174.842 175.800 -0.049 0.000 1.103 62 F CA -0.629 57.339 58.000 -0.054 0.000 0.979 62 F CB 2.143 41.133 39.000 -0.015 0.000 1.137 62 F HN -0.538 7.788 8.300 0.190 0.088 0.463 63 S N 2.271 118.028 115.700 0.095 0.000 2.556 63 S HA 0.477 nan 4.470 nan 0.000 0.271 63 S C -2.021 172.579 174.600 0.001 0.000 1.135 63 S CA -1.176 57.050 58.200 0.043 0.000 0.858 63 S CB 3.756 66.959 63.200 0.005 0.000 1.114 63 S HN 0.825 9.163 8.310 0.047 0.000 0.468 64 G N -0.569 108.256 108.800 0.043 0.000 2.452 64 G HA2 0.582 nan 3.960 nan 0.000 0.324 64 G HA3 0.582 nan 3.960 nan 0.000 0.324 64 G C -1.703 173.254 174.900 0.095 0.000 1.214 64 G CA -1.055 44.101 45.100 0.093 0.000 0.947 64 G HN 0.091 8.413 8.290 0.052 0.000 0.478 65 S N 1.553 117.322 115.700 0.116 0.000 2.704 65 S HA 0.420 nan 4.470 nan 0.000 0.296 65 S C -1.822 172.801 174.600 0.037 0.000 1.138 65 S CA -1.470 56.763 58.200 0.055 0.000 0.875 65 S CB 3.590 66.795 63.200 0.007 0.000 1.151 65 S HN 0.841 9.154 8.310 0.171 0.099 0.500 66 R N -0.339 120.103 120.500 -0.097 0.000 2.535 66 R HA 0.315 nan 4.340 nan 0.000 0.274 66 R C -1.709 174.443 176.300 -0.246 0.000 1.090 66 R CA 0.004 55.905 56.100 -0.332 0.000 0.930 66 R CB 2.948 32.945 30.300 -0.506 0.000 1.223 66 R HN 0.175 8.398 8.270 -0.077 0.000 0.441 67 S N 8.371 123.918 115.700 -0.254 0.000 2.389 67 S HA 0.309 nan 4.470 nan 0.000 0.201 67 S C -0.320 174.189 174.600 -0.153 0.000 1.422 67 S CA -0.757 57.352 58.200 -0.152 0.000 1.216 67 S CB 0.594 63.742 63.200 -0.087 0.000 1.130 67 S HN 0.827 8.945 8.310 -0.320 0.000 0.465 68 G N 7.214 115.919 108.800 -0.158 0.000 2.720 68 G HA2 -0.432 nan 3.960 nan 0.000 0.293 68 G HA3 -0.432 nan 3.960 nan 0.000 0.293 68 G C 0.247 175.070 174.900 -0.128 0.000 1.256 68 G CA 1.370 46.404 45.100 -0.110 0.000 0.974 68 G HN 0.449 8.639 8.290 -0.167 0.000 0.551 69 S N 5.074 120.737 115.700 -0.061 0.000 2.492 69 S HA 0.058 nan 4.470 nan 0.000 0.218 69 S C 0.083 174.722 174.600 0.065 0.000 1.016 69 S CA 0.238 58.454 58.200 0.028 0.000 0.916 69 S CB 1.173 64.406 63.200 0.054 0.000 0.791 69 S HN 0.019 8.303 8.310 -0.043 0.000 0.513 70 D N 4.111 124.499 120.400 -0.020 0.000 2.317 70 D HA 0.193 nan 4.640 nan 0.000 0.252 70 D C -1.703 174.576 176.300 -0.035 0.000 1.174 70 D CA 1.580 55.608 54.000 0.047 0.000 0.866 70 D CB 0.127 40.947 40.800 0.033 0.000 1.127 70 D HN -0.683 7.653 8.370 -0.057 0.000 0.467 71 Y N 4.424 124.801 120.300 0.129 0.000 2.335 71 Y HA 0.359 nan 4.550 nan 0.000 0.338 71 Y C -0.826 175.297 175.900 0.371 0.000 0.977 71 Y CA -1.075 57.149 58.100 0.208 0.000 1.114 71 Y CB 2.094 40.659 38.460 0.175 0.000 1.182 71 Y HN 0.653 9.088 8.280 0.448 0.114 0.463 72 S N 2.049 117.985 115.700 0.393 0.000 2.568 72 S HA 0.756 nan 4.470 nan 0.000 0.302 72 S C -2.254 172.338 174.600 -0.014 0.000 1.082 72 S CA -1.550 56.782 58.200 0.220 0.000 1.009 72 S CB 2.312 65.546 63.200 0.057 0.000 1.069 72 S HN 0.350 8.713 8.310 0.283 0.117 0.500 73 L N 3.767 124.686 121.223 -0.507 0.000 2.313 73 L HA 0.663 nan 4.340 nan 0.000 0.283 73 L C -2.269 174.332 176.870 -0.450 0.000 1.013 73 L CA -1.097 53.239 54.840 -0.839 0.000 0.816 73 L CB 3.014 44.033 42.059 -1.732 0.000 1.236 73 L HN 0.650 8.488 8.230 -0.469 0.110 0.419 74 T N 9.382 123.771 114.554 -0.275 0.000 2.861 74 T HA 0.657 nan 4.350 nan 0.000 0.287 74 T C -1.570 173.012 174.700 -0.197 0.000 1.003 74 T CA -0.329 61.648 62.100 -0.205 0.000 0.977 74 T CB 2.009 70.796 68.868 -0.135 0.000 0.996 74 T HN 0.961 9.067 8.240 -0.224 0.000 0.448 75 I N 5.609 126.031 120.570 -0.247 0.000 2.382 75 I HA 0.374 nan 4.170 nan 0.000 0.285 75 I C -0.117 175.843 176.117 -0.262 0.000 1.007 75 I CA -1.583 59.506 61.300 -0.351 0.000 1.142 75 I CB 0.967 38.712 38.000 -0.427 0.000 1.289 75 I HN 0.574 8.645 8.210 -0.231 0.000 0.453 76 S N 9.577 125.131 115.700 -0.242 0.000 2.380 76 S HA -0.270 nan 4.470 nan 0.000 0.217 76 S C -0.201 174.304 174.600 -0.159 0.000 1.036 76 S CA 3.388 61.488 58.200 -0.166 0.000 1.050 76 S CB 0.233 63.350 63.200 -0.138 0.000 1.016 76 S HN 0.431 8.471 8.310 -0.273 0.106 0.419 77 S N 0.893 116.488 115.700 -0.175 0.000 2.461 77 S HA 0.089 nan 4.470 nan 0.000 0.322 77 S C -1.619 172.882 174.600 -0.164 0.000 1.063 77 S CA -0.827 57.290 58.200 -0.139 0.000 1.120 77 S CB 0.640 63.777 63.200 -0.105 0.000 0.968 77 S HN -0.384 7.804 8.310 -0.204 0.000 0.467 78 L N 8.234 129.376 121.223 -0.134 0.000 2.617 78 L HA -0.067 nan 4.340 nan 0.000 0.282 78 L C -1.306 175.526 176.870 -0.064 0.000 1.174 78 L CA -0.258 54.514 54.840 -0.113 0.000 1.016 78 L CB -0.048 41.959 42.059 -0.087 0.000 1.337 78 L HN 0.165 8.394 8.230 -0.118 -0.070 0.460 79 E N 6.955 127.123 120.200 -0.054 0.000 2.318 79 E HA 0.155 nan 4.350 nan 0.000 0.265 79 E C 0.953 177.580 176.600 0.046 0.000 1.069 79 E CA -0.703 55.693 56.400 -0.007 0.000 0.893 79 E CB 1.391 31.090 29.700 -0.003 0.000 1.076 79 E HN 0.092 8.619 8.360 -0.097 -0.225 0.414 80 S N 2.517 118.249 115.700 0.053 0.000 2.392 80 S HA -0.361 nan 4.470 nan 0.000 0.232 80 S C 1.302 175.990 174.600 0.146 0.000 1.041 80 S CA 3.760 62.016 58.200 0.093 0.000 1.026 80 S CB -0.262 62.979 63.200 0.069 0.000 0.845 80 S HN 0.530 8.860 8.310 0.033 0.000 0.465 81 E N -2.388 117.888 120.200 0.127 0.000 2.485 81 E HA -0.091 nan 4.350 nan 0.000 0.194 81 E C 0.331 177.062 176.600 0.218 0.000 1.098 81 E CA 1.360 57.847 56.400 0.145 0.000 0.878 81 E CB -1.248 28.521 29.700 0.115 0.000 0.939 81 E HN 0.206 8.608 8.360 0.101 0.019 0.503 82 D N -1.949 118.605 120.400 0.256 0.000 2.349 82 D HA 0.153 nan 4.640 nan 0.000 0.214 82 D C -0.487 176.072 176.300 0.431 0.000 1.063 82 D CA 0.014 54.235 54.000 0.369 0.000 0.847 82 D CB 0.455 41.410 40.800 0.259 0.000 0.933 82 D HN -0.169 8.122 8.370 0.206 0.203 0.513 83 F N 3.060 123.099 119.950 0.149 0.000 2.464 83 F HA -0.055 nan 4.527 nan 0.000 0.353 83 F C -1.911 173.935 175.800 0.077 0.000 1.191 83 F CA -0.871 57.200 58.000 0.118 0.000 1.147 83 F CB -1.358 37.684 39.000 0.069 0.000 1.294 83 F HN -0.792 7.675 8.300 0.389 0.067 0.583 84 A N 7.696 130.750 122.820 0.389 0.000 2.493 84 A HA 0.232 nan 4.320 nan 0.000 0.300 84 A C -2.639 174.878 177.584 -0.112 0.000 1.152 84 A CA -0.605 51.441 52.037 0.016 0.000 0.643 84 A CB 2.563 21.469 19.000 -0.155 0.000 1.316 84 A HN -0.448 8.006 8.150 0.505 0.000 0.469 85 D N -1.748 118.491 120.400 -0.268 0.000 2.163 85 D HA 0.785 nan 4.640 nan 0.000 0.248 85 D C -1.015 174.953 176.300 -0.552 0.000 1.035 85 D CA -1.122 52.712 54.000 -0.276 0.000 0.872 85 D CB 2.501 43.242 40.800 -0.097 0.000 1.183 85 D HN 0.020 8.152 8.370 -0.213 0.110 0.445 86 Y N 0.318 120.547 120.300 -0.120 0.000 2.446 86 Y HA 0.460 nan 4.550 nan 0.000 0.345 86 Y C -1.110 174.711 175.900 -0.131 0.000 0.984 86 Y CA -1.390 56.738 58.100 0.046 0.000 1.058 86 Y CB 3.799 42.349 38.460 0.151 0.000 1.220 86 Y HN 0.175 8.414 8.280 -0.069 0.000 0.455 87 Y N -0.834 119.757 120.300 0.485 0.000 2.504 87 Y HA 0.448 nan 4.550 nan 0.000 0.344 87 Y C -1.496 174.548 175.900 0.241 0.000 1.023 87 Y CA -1.480 56.832 58.100 0.354 0.000 1.020 87 Y CB 4.358 42.980 38.460 0.270 0.000 1.282 87 Y HN 0.130 8.800 8.280 0.649 0.000 0.454 88 c N 1.571 120.216 118.600 0.075 0.000 2.319 88 c HA 0.725 nan 4.570 nan 0.000 0.335 88 c C -1.882 172.093 174.090 -0.193 0.000 1.274 88 c CA -3.368 52.666 56.329 -0.490 0.000 1.806 88 c CB 0.273 42.168 42.510 -1.024 0.000 2.329 88 c HN 0.457 8.938 8.230 0.172 -0.148 0.524 89 L N 3.021 124.097 121.223 -0.245 0.000 2.298 89 L HA 0.467 nan 4.340 nan 0.000 0.284 89 L C -1.496 175.233 176.870 -0.235 0.000 1.013 89 L CA -0.790 53.858 54.840 -0.319 0.000 0.824 89 L CB 2.503 44.363 42.059 -0.332 0.000 1.221 89 L HN 0.647 8.591 8.230 -0.276 0.120 0.418 90 Q N 8.103 127.738 119.800 -0.275 0.000 2.288 90 Q HA 0.264 nan 4.340 nan 0.000 0.254 90 Q C -0.872 175.038 176.000 -0.151 0.000 0.932 90 Q CA -0.629 55.023 55.803 -0.252 0.000 0.902 90 Q CB 1.735 30.328 28.738 -0.241 0.000 1.203 90 Q HN 0.797 8.873 8.270 -0.323 0.000 0.415 91 Y N 0.597 120.751 120.300 -0.244 0.000 2.750 91 Y HA 0.343 nan 4.550 nan 0.000 0.247 91 Y C -1.634 174.049 175.900 -0.362 0.000 1.098 91 Y CA -1.943 55.974 58.100 -0.305 0.000 1.120 91 Y CB -0.856 37.446 38.460 -0.264 0.000 1.210 91 Y HN 0.607 8.595 8.280 -0.487 0.000 0.601 92 A N 2.291 124.887 122.820 -0.375 0.000 1.898 92 A HA -0.065 nan 4.320 nan 0.000 0.214 92 A C -0.011 177.361 177.584 -0.352 0.000 1.183 92 A CA 1.505 53.319 52.037 -0.371 0.000 0.622 92 A CB 0.391 19.306 19.000 -0.141 0.000 0.824 92 A HN 0.128 8.333 8.150 -0.311 -0.242 0.444 93 S N -2.311 113.210 115.700 -0.298 0.000 2.661 93 S HA 0.290 nan 4.470 nan 0.000 0.285 93 S C -1.462 172.951 174.600 -0.311 0.000 1.138 93 S CA -1.521 56.524 58.200 -0.258 0.000 0.855 93 S CB 2.053 65.187 63.200 -0.110 0.000 1.136 93 S HN -0.223 8.311 8.310 -0.266 -0.383 0.484 94 Y N 0.258 120.522 120.300 -0.061 0.000 2.310 94 Y HA 0.265 nan 4.550 nan 0.000 0.326 94 Y C -1.186 174.690 175.900 -0.041 0.000 1.151 94 Y CA -1.539 56.531 58.100 -0.051 0.000 1.195 94 Y CB 0.003 38.435 38.460 -0.045 0.000 1.210 94 Y HN 0.240 8.548 8.280 0.047 0.000 0.483 95 P HA 0.255 nan 4.420 nan 0.000 0.276 95 P C -1.879 175.419 177.300 -0.003 0.000 1.252 95 P CA -0.738 62.439 63.100 0.129 0.000 0.802 95 P CB 1.156 32.904 31.700 0.080 0.000 1.035 96 R N -1.448 119.035 120.500 -0.029 0.000 2.539 96 R HA 0.138 nan 4.340 nan 0.000 0.275 96 R C 0.078 176.274 176.300 -0.174 0.000 1.077 96 R CA -0.898 55.105 56.100 -0.162 0.000 1.097 96 R CB 0.657 30.835 30.300 -0.202 0.000 1.018 96 R HN 0.137 8.443 8.270 0.060 0.000 0.483 97 T N -0.286 114.125 114.554 -0.238 0.000 2.900 97 T HA 0.450 nan 4.350 nan 0.000 0.295 97 T C -1.637 172.898 174.700 -0.275 0.000 1.044 97 T CA -1.401 60.602 62.100 -0.162 0.000 0.995 97 T CB 2.916 71.745 68.868 -0.065 0.000 1.072 97 T HN -0.217 7.867 8.240 -0.259 0.000 0.473 98 F N 1.290 121.231 119.950 -0.015 0.000 2.452 98 F HA 0.549 nan 4.527 nan 0.000 0.353 98 F C -0.480 175.343 175.800 0.039 0.000 1.089 98 F CA -0.946 57.057 58.000 0.004 0.000 1.080 98 F CB 2.839 41.836 39.000 -0.006 0.000 1.399 98 F HN 0.291 8.729 8.300 0.230 0.000 0.492 99 G N -2.946 106.075 108.800 0.368 0.000 2.471 99 G HA2 0.095 nan 3.960 nan 0.000 0.332 99 G HA3 0.095 nan 3.960 nan 0.000 0.332 99 G C -0.659 174.445 174.900 0.340 0.000 1.176 99 G CA -1.172 44.082 45.100 0.256 0.000 0.949 99 G HN -0.477 8.136 8.290 0.538 0.000 0.488 100 G N -0.916 108.024 108.800 0.233 0.000 2.450 100 G HA2 -0.280 nan 3.960 nan 0.000 0.220 100 G HA3 -0.280 nan 3.960 nan 0.000 0.220 100 G C -0.226 174.820 174.900 0.243 0.000 1.130 100 G CA 0.182 45.414 45.100 0.220 0.000 0.760 100 G HN 0.399 8.798 8.290 0.181 0.000 0.557 101 G N -1.948 106.923 108.800 0.118 0.000 2.650 101 G HA2 -0.248 nan 3.960 nan 0.000 0.686 101 G HA3 -0.248 nan 3.960 nan 0.000 0.686 101 G C -1.615 173.227 174.900 -0.097 0.000 1.205 101 G CA -0.863 44.070 45.100 -0.278 0.000 0.781 101 G HN -0.872 7.650 8.290 0.165 -0.133 0.648 102 T N 2.087 116.589 114.554 -0.088 0.000 2.841 102 T HA 0.229 nan 4.350 nan 0.000 0.285 102 T C -1.627 173.126 174.700 0.088 0.000 0.991 102 T CA -0.256 61.879 62.100 0.059 0.000 0.966 102 T CB 2.877 71.826 68.868 0.135 0.000 0.962 102 T HN 0.146 8.272 8.240 -0.191 0.000 0.438 103 K N 6.764 127.222 120.400 0.097 0.000 2.292 103 K HA 0.530 nan 4.320 nan 0.000 0.270 103 K C -1.718 174.978 176.600 0.160 0.000 1.062 103 K CA -1.499 54.875 56.287 0.146 0.000 0.916 103 K CB 1.333 33.914 32.500 0.134 0.000 1.166 103 K HN 0.738 9.037 8.250 0.081 0.000 0.458 104 V N 2.963 123.008 119.914 0.219 0.000 2.348 104 V HA 0.560 nan 4.120 nan 0.000 0.270 104 V C -1.389 174.641 176.094 -0.107 0.000 1.037 104 V CA -2.959 59.410 62.300 0.113 0.000 0.872 104 V CB -1.222 30.712 31.823 0.185 0.000 1.002 104 V HN -0.347 8.027 8.190 0.307 0.000 0.464 105 E N 4.888 124.933 120.200 -0.257 0.000 2.232 105 E HA 0.666 nan 4.350 nan 0.000 0.264 105 E C -0.729 175.556 176.600 -0.526 0.000 0.973 105 E CA -3.083 52.908 56.400 -0.682 0.000 0.849 105 E CB 3.209 32.799 29.700 -0.183 0.000 1.198 105 E HN 0.574 8.766 8.360 -0.103 0.106 0.407 106 I N -0.374 119.821 120.570 -0.625 0.000 2.529 106 I HA 0.118 nan 4.170 nan 0.000 0.284 106 I C -0.552 175.453 176.117 -0.187 0.000 1.082 106 I CA 0.036 61.139 61.300 -0.329 0.000 1.406 106 I CB 0.435 38.270 38.000 -0.275 0.000 1.405 106 I HN 0.221 8.210 8.210 -0.894 -0.315 0.548 107 K N 7.972 128.284 120.400 -0.145 0.000 2.098 107 K HA 0.116 nan 4.320 nan 0.000 0.258 107 K C -2.044 174.380 176.600 -0.293 0.000 0.973 107 K CA -0.331 55.893 56.287 -0.105 0.000 0.898 107 K CB 1.658 34.153 32.500 -0.009 0.000 1.057 107 K HN 0.478 8.569 8.250 -0.139 0.076 0.447 108 R N 0.190 120.432 120.500 -0.429 0.000 2.752 108 R HA 0.099 nan 4.340 nan 0.000 0.277 108 R C -1.555 174.622 176.300 -0.205 0.000 1.024 108 R CA -0.971 54.894 56.100 -0.391 0.000 0.866 108 R CB 1.417 31.381 30.300 -0.560 0.000 1.278 108 R HN -0.253 7.815 8.270 -0.337 0.000 0.473 109 T N -3.407 111.091 114.554 -0.094 0.000 2.900 109 T HA 0.022 nan 4.350 nan 0.000 0.307 109 T C 0.300 175.081 174.700 0.135 0.000 1.065 109 T CA -0.614 61.504 62.100 0.031 0.000 1.105 109 T CB 0.448 69.326 68.868 0.018 0.000 0.979 109 T HN -0.191 7.979 8.240 -0.116 0.000 0.544 110 V N 1.425 121.452 119.914 0.188 0.000 2.509 110 V HA -0.153 nan 4.120 nan 0.000 0.297 110 V C -0.762 175.472 176.094 0.233 0.000 1.014 110 V CA 0.592 63.046 62.300 0.256 0.000 1.127 110 V CB -0.709 31.216 31.823 0.170 0.000 0.925 110 V HN 0.167 8.441 8.190 0.141 0.000 0.480 111 A N 8.192 131.206 122.820 0.323 0.000 2.291 111 A HA 0.430 nan 4.320 nan 0.000 0.311 111 A C -1.735 176.011 177.584 0.269 0.000 1.224 111 A CA -1.783 50.401 52.037 0.244 0.000 0.821 111 A CB 2.735 21.863 19.000 0.213 0.000 1.172 111 A HN 0.588 8.902 8.150 0.460 0.112 0.494 112 A N 4.393 127.322 122.820 0.181 0.000 2.450 112 A HA 0.232 nan 4.320 nan 0.000 0.255 112 A C -2.133 175.474 177.584 0.039 0.000 1.096 112 A CA -3.036 49.076 52.037 0.125 0.000 0.778 112 A CB -0.669 18.381 19.000 0.083 0.000 1.031 112 A HN 0.298 8.534 8.150 0.142 0.000 0.494 113 P HA 0.122 nan 4.420 nan 0.000 0.272 113 P C -1.809 175.438 177.300 -0.087 0.000 1.223 113 P CA -0.599 62.454 63.100 -0.077 0.000 0.784 113 P CB 1.108 32.585 31.700 -0.372 0.000 0.923 114 S N 0.994 116.666 115.700 -0.047 0.000 2.422 114 S HA 0.209 nan 4.470 nan 0.000 0.308 114 S C -1.095 173.305 174.600 -0.333 0.000 1.097 114 S CA -0.946 57.147 58.200 -0.178 0.000 1.099 114 S CB 0.980 64.170 63.200 -0.017 0.000 0.976 114 S HN -0.121 8.224 8.310 0.059 0.000 0.471 115 V N 7.602 127.194 119.914 -0.538 0.000 2.483 115 V HA 0.595 nan 4.120 nan 0.000 0.295 115 V C -0.894 174.745 176.094 -0.758 0.000 1.035 115 V CA -0.530 61.484 62.300 -0.477 0.000 0.896 115 V CB 1.403 33.047 31.823 -0.299 0.000 0.986 115 V HN 0.366 8.239 8.190 -0.528 0.000 0.447 116 F N 5.155 125.053 119.950 -0.088 0.000 2.599 116 F HA 0.441 nan 4.527 nan 0.000 0.311 116 F C -1.826 173.816 175.800 -0.263 0.000 1.076 116 F CA -1.560 56.308 58.000 -0.220 0.000 0.937 116 F CB 4.295 43.124 39.000 -0.285 0.000 1.282 116 F HN 0.643 8.945 8.300 0.004 0.000 0.460 117 I N 0.799 121.252 120.570 -0.196 0.000 2.569 117 I HA 0.596 nan 4.170 nan 0.000 0.290 117 I C -2.019 173.953 176.117 -0.242 0.000 1.088 117 I CA -2.047 59.235 61.300 -0.030 0.000 1.047 117 I CB 2.729 40.846 38.000 0.194 0.000 1.237 117 I HN 0.123 8.192 8.210 -0.235 0.000 0.421 118 F N 6.423 126.507 119.950 0.223 0.000 2.467 118 F HA 0.532 nan 4.527 nan 0.000 0.336 118 F C -2.327 173.455 175.800 -0.031 0.000 1.123 118 F CA -3.200 54.834 58.000 0.056 0.000 0.964 118 F CB 1.560 40.584 39.000 0.040 0.000 1.136 118 F HN 0.587 9.191 8.300 0.507 0.000 0.447 119 P HA 0.289 nan 4.420 nan 0.000 0.276 119 P C -2.336 174.865 177.300 -0.166 0.000 1.244 119 P CA -1.630 61.207 63.100 -0.439 0.000 0.801 119 P CB -0.600 30.534 31.700 -0.944 0.000 1.006 120 P HA 0.082 nan 4.420 nan 0.000 0.274 120 P C -1.193 176.010 177.300 -0.161 0.000 1.231 120 P CA -0.400 62.572 63.100 -0.213 0.000 0.790 120 P CB 0.912 32.373 31.700 -0.398 0.000 0.951 121 S N 1.287 116.913 115.700 -0.122 0.000 2.592 121 S HA -0.007 nan 4.470 nan 0.000 0.271 121 S C 1.246 175.797 174.600 -0.081 0.000 1.326 121 S CA -0.234 57.914 58.200 -0.086 0.000 1.024 121 S CB 1.669 64.826 63.200 -0.072 0.000 0.921 121 S HN 0.196 8.433 8.310 -0.122 0.000 0.527 122 D N 3.448 123.817 120.400 -0.051 0.000 2.123 122 D HA -0.330 nan 4.640 nan 0.000 0.196 122 D C 1.935 178.212 176.300 -0.038 0.000 0.992 122 D CA 4.045 58.025 54.000 -0.034 0.000 0.833 122 D CB -0.265 40.526 40.800 -0.015 0.000 0.954 122 D HN 0.797 9.141 8.370 -0.043 0.000 0.455 123 E N -2.325 117.851 120.200 -0.040 0.000 2.160 123 E HA -0.342 nan 4.350 nan 0.000 0.195 123 E C 2.244 178.816 176.600 -0.047 0.000 0.991 123 E CA 2.537 58.915 56.400 -0.037 0.000 0.810 123 E CB -0.947 28.731 29.700 -0.035 0.000 0.742 123 E HN 0.460 8.796 8.360 -0.039 0.000 0.466 124 Q N 0.768 120.529 119.800 -0.064 0.000 2.083 124 Q HA -0.214 nan 4.340 nan 0.000 0.198 124 Q C 2.655 178.607 176.000 -0.079 0.000 0.969 124 Q CA 2.465 58.222 55.803 -0.076 0.000 0.838 124 Q CB 0.038 28.716 28.738 -0.100 0.000 0.900 124 Q HN -0.746 7.364 8.270 -0.070 0.118 0.436 125 L N -0.230 120.940 121.223 -0.089 0.000 2.127 125 L HA -0.389 nan 4.340 nan 0.000 0.211 125 L C 2.143 178.990 176.870 -0.039 0.000 1.089 125 L CA 2.799 57.593 54.840 -0.076 0.000 0.757 125 L CB -0.480 41.544 42.059 -0.057 0.000 0.899 125 L HN -0.288 7.885 8.230 -0.095 0.000 0.434 126 K N -0.267 120.114 120.400 -0.031 0.000 2.209 126 K HA -0.269 nan 4.320 nan 0.000 0.204 126 K C 0.996 177.583 176.600 -0.021 0.000 1.048 126 K CA 2.544 58.819 56.287 -0.020 0.000 0.940 126 K CB -0.086 32.403 32.500 -0.018 0.000 0.729 126 K HN -0.359 7.850 8.250 -0.037 0.019 0.451 127 S N -2.561 113.121 115.700 -0.030 0.000 2.614 127 S HA 0.128 nan 4.470 nan 0.000 0.230 127 S C 0.542 175.124 174.600 -0.029 0.000 0.952 127 S CA -0.103 58.080 58.200 -0.028 0.000 0.949 127 S CB 0.565 63.745 63.200 -0.033 0.000 0.786 127 S HN -0.390 7.733 8.310 -0.039 0.164 0.478 128 G N 1.901 110.684 108.800 -0.028 0.000 3.444 128 G HA2 -0.473 nan 3.960 nan 0.000 0.222 128 G HA3 -0.473 nan 3.960 nan 0.000 0.222 128 G C -0.827 174.048 174.900 -0.041 0.000 1.358 128 G CA 1.461 46.546 45.100 -0.025 0.000 0.880 128 G HN 0.333 8.410 8.290 -0.027 0.197 0.555 129 T N 6.337 120.860 114.554 -0.052 0.000 2.928 129 T HA -0.109 nan 4.350 nan 0.000 0.305 129 T C -0.867 173.756 174.700 -0.127 0.000 1.035 129 T CA 1.814 63.870 62.100 -0.072 0.000 1.145 129 T CB -0.105 68.725 68.868 -0.064 0.000 0.963 129 T HN -0.423 7.716 8.240 -0.045 0.074 0.545 130 A N 7.926 130.646 122.820 -0.167 0.000 2.323 130 A HA 0.388 nan 4.320 nan 0.000 0.305 130 A C -1.747 175.677 177.584 -0.266 0.000 1.275 130 A CA -1.446 50.397 52.037 -0.324 0.000 0.804 130 A CB 1.680 20.358 19.000 -0.537 0.000 1.152 130 A HN 0.128 8.206 8.150 -0.120 0.000 0.487 131 S N 5.084 120.649 115.700 -0.225 0.000 2.508 131 S HA 0.768 nan 4.470 nan 0.000 0.284 131 S C -0.275 174.234 174.600 -0.152 0.000 1.192 131 S CA -0.830 57.274 58.200 -0.160 0.000 1.070 131 S CB 1.569 64.707 63.200 -0.103 0.000 1.004 131 S HN 0.095 8.611 8.310 -0.225 -0.340 0.493 132 V N 3.481 123.312 119.914 -0.138 0.000 2.656 132 V HA 0.539 nan 4.120 nan 0.000 0.307 132 V C -1.544 174.611 176.094 0.102 0.000 1.051 132 V CA -1.167 61.115 62.300 -0.030 0.000 0.893 132 V CB 3.029 34.749 31.823 -0.171 0.000 0.999 132 V HN 0.770 8.850 8.190 -0.184 0.000 0.426 133 V N 3.865 124.020 119.914 0.402 0.000 2.876 133 V HA 0.704 nan 4.120 nan 0.000 0.312 133 V C -2.282 174.256 176.094 0.740 0.000 1.085 133 V CA -1.900 60.726 62.300 0.544 0.000 0.945 133 V CB 3.907 35.944 31.823 0.357 0.000 1.017 133 V HN 0.030 8.492 8.190 0.453 0.000 0.428 134 c N 5.371 124.349 118.600 0.631 0.000 2.396 134 c HA 0.876 nan 4.570 nan 0.000 0.321 134 c C -2.150 172.115 174.090 0.291 0.000 1.233 134 c CA -1.492 55.023 56.329 0.310 0.000 1.440 134 c CB 1.204 43.640 42.510 -0.123 0.000 2.110 134 c HN 0.498 9.102 8.230 0.623 0.000 0.473 135 L N 8.293 129.714 121.223 0.330 0.000 2.296 135 L HA 0.960 nan 4.340 nan 0.000 0.286 135 L C -2.426 174.588 176.870 0.240 0.000 1.023 135 L CA -1.302 53.751 54.840 0.355 0.000 0.812 135 L CB 2.776 45.169 42.059 0.557 0.000 1.223 135 L HN 1.030 9.331 8.230 0.317 0.119 0.421 136 L N 7.071 128.408 121.223 0.189 0.000 2.324 136 L HA 0.413 nan 4.340 nan 0.000 0.274 136 L C -1.849 175.208 176.870 0.312 0.000 1.012 136 L CA -1.061 53.841 54.840 0.103 0.000 0.859 136 L CB 0.306 42.292 42.059 -0.122 0.000 1.224 136 L HN 0.984 9.346 8.230 0.220 0.000 0.429 137 N N 4.166 123.047 118.700 0.301 0.000 2.509 137 N HA 0.286 nan 4.740 nan 0.000 0.287 137 N C -0.535 175.151 175.510 0.294 0.000 1.121 137 N CA -0.937 52.302 53.050 0.315 0.000 0.977 137 N CB 1.766 40.448 38.487 0.325 0.000 1.167 137 N HN 0.807 9.225 8.380 0.234 0.102 0.476 138 N N 1.734 120.558 118.700 0.206 0.000 2.684 138 N HA -0.464 nan 4.740 nan 0.000 0.284 138 N C -1.286 174.319 175.510 0.158 0.000 1.067 138 N CA 1.656 54.772 53.050 0.111 0.000 0.791 138 N CB -1.821 36.718 38.487 0.086 0.000 0.934 138 N HN -0.256 8.231 8.380 0.177 0.000 0.566 139 F N -3.289 116.712 119.950 0.086 0.000 2.631 139 F HA 0.625 nan 4.527 nan 0.000 0.328 139 F C -2.542 173.426 175.800 0.280 0.000 1.067 139 F CA -2.447 55.580 58.000 0.046 0.000 0.969 139 F CB 3.234 42.074 39.000 -0.267 0.000 1.332 139 F HN 0.126 8.152 8.300 -0.277 0.108 0.490 140 Y N -1.448 119.063 120.300 0.351 0.000 2.521 140 Y HA 0.341 nan 4.550 nan 0.000 0.326 140 Y C -2.838 173.383 175.900 0.535 0.000 1.176 140 Y CA -1.369 56.956 58.100 0.375 0.000 1.079 140 Y CB 3.372 41.918 38.460 0.144 0.000 1.341 140 Y HN 0.227 8.879 8.280 0.621 0.000 0.456 141 P HA 0.150 nan 4.420 nan 0.000 0.274 141 P C -0.967 176.341 177.300 0.013 0.000 1.256 141 P CA -0.366 62.321 63.100 -0.688 0.000 0.795 141 P CB 1.074 32.480 31.700 -0.491 0.000 1.038 142 R N -2.612 117.758 120.500 -0.216 0.000 2.159 142 R HA -0.312 nan 4.340 nan 0.000 0.237 142 R C -0.195 176.208 176.300 0.171 0.000 1.131 142 R CA 2.403 58.368 56.100 -0.224 0.000 0.982 142 R CB -0.385 29.324 30.300 -0.985 0.000 0.868 142 R HN 0.444 8.477 8.270 -0.394 0.000 0.453 143 E N -0.491 119.741 120.200 0.052 0.000 2.463 143 E HA -0.172 nan 4.350 nan 0.000 0.248 143 E C -1.389 175.283 176.600 0.120 0.000 1.106 143 E CA 0.993 57.417 56.400 0.040 0.000 0.946 143 E CB -1.399 28.274 29.700 -0.045 0.000 0.971 143 E HN -0.417 7.881 8.360 -0.048 0.033 0.478 144 A N 4.268 127.140 122.820 0.087 0.000 2.414 144 A HA 0.676 nan 4.320 nan 0.000 0.278 144 A C -1.519 176.042 177.584 -0.038 0.000 1.228 144 A CA -1.001 51.032 52.037 -0.006 0.000 0.857 144 A CB 3.015 21.878 19.000 -0.229 0.000 1.389 144 A HN -0.326 7.866 8.150 0.069 0.000 0.452 145 K N -0.413 119.938 120.400 -0.082 0.000 2.707 145 K HA 0.143 nan 4.320 nan 0.000 0.283 145 K C -1.998 174.541 176.600 -0.102 0.000 1.105 145 K CA 0.323 56.571 56.287 -0.066 0.000 1.018 145 K CB 2.151 34.620 32.500 -0.052 0.000 1.315 145 K HN 0.059 8.230 8.250 -0.132 0.000 0.495 146 V N 6.682 126.539 119.914 -0.095 0.000 2.311 146 V HA 0.414 nan 4.120 nan 0.000 0.275 146 V C -1.418 174.598 176.094 -0.130 0.000 1.022 146 V CA -1.119 61.081 62.300 -0.167 0.000 0.830 146 V CB -0.447 31.268 31.823 -0.180 0.000 1.012 146 V HN 0.288 8.592 8.190 -0.051 -0.145 0.452 147 Q N 8.020 127.730 119.800 -0.151 0.000 2.398 147 Q HA 0.275 nan 4.340 nan 0.000 0.251 147 Q C -1.581 174.377 176.000 -0.069 0.000 0.999 147 Q CA -2.269 53.500 55.803 -0.057 0.000 0.874 147 Q CB 1.590 30.303 28.738 -0.042 0.000 1.215 147 Q HN 0.421 8.581 8.270 -0.184 0.000 0.470 148 W N 7.371 128.680 121.300 0.015 0.000 2.311 148 W HA 0.104 nan 4.660 nan 0.000 0.310 148 W C -0.972 175.546 176.519 -0.002 0.000 1.274 148 W CA -0.348 57.014 57.345 0.028 0.000 1.215 148 W CB 1.238 30.733 29.460 0.059 0.000 1.227 148 W HN 0.477 8.830 8.180 0.288 0.000 0.523 149 K N 2.548 123.109 120.400 0.268 0.000 2.545 149 K HA 0.644 nan 4.320 nan 0.000 0.252 149 K C -1.726 174.889 176.600 0.025 0.000 0.948 149 K CA -0.824 55.520 56.287 0.096 0.000 0.827 149 K CB 2.854 35.362 32.500 0.013 0.000 1.128 149 K HN 0.514 8.951 8.250 0.311 0.000 0.429 150 V N 4.785 124.642 119.914 -0.096 0.000 2.370 150 V HA 0.275 nan 4.120 nan 0.000 0.279 150 V C -0.091 175.798 176.094 -0.343 0.000 1.029 150 V CA -0.868 61.224 62.300 -0.346 0.000 0.870 150 V CB 0.510 32.058 31.823 -0.458 0.000 0.984 150 V HN 0.569 8.713 8.190 -0.077 0.000 0.451 151 D N 9.807 130.005 120.400 -0.337 0.000 2.811 151 D HA -0.482 nan 4.640 nan 0.000 0.231 151 D C -0.678 175.525 176.300 -0.161 0.000 1.157 151 D CA 1.900 55.759 54.000 -0.236 0.000 0.716 151 D CB -1.397 39.254 40.800 -0.247 0.000 1.077 151 D HN 1.127 9.156 8.370 -0.385 0.110 0.428 152 N N -8.448 110.173 118.700 -0.133 0.000 2.946 152 N HA -0.440 nan 4.740 nan 0.000 0.207 152 N C -0.896 174.566 175.510 -0.080 0.000 0.906 152 N CA 1.615 54.612 53.050 -0.088 0.000 1.035 152 N CB -1.178 37.264 38.487 -0.074 0.000 0.998 152 N HN 0.451 8.722 8.380 -0.143 0.023 0.595 153 A N 0.873 123.626 122.820 -0.112 0.000 2.484 153 A HA -0.069 nan 4.320 nan 0.000 0.268 153 A C -0.661 176.889 177.584 -0.057 0.000 1.114 153 A CA 0.194 52.174 52.037 -0.096 0.000 0.780 153 A CB 0.263 19.174 19.000 -0.148 0.000 1.061 153 A HN -0.027 7.839 8.150 -0.154 0.192 0.505 154 L N 3.121 124.329 121.223 -0.025 0.000 2.490 154 L HA -0.118 nan 4.340 nan 0.000 0.274 154 L C 0.022 176.908 176.870 0.026 0.000 1.201 154 L CA 1.190 56.037 54.840 0.013 0.000 0.869 154 L CB 0.060 42.126 42.059 0.012 0.000 1.123 154 L HN 0.296 8.508 8.230 -0.030 0.000 0.484 155 Q N 4.291 124.137 119.800 0.077 0.000 2.222 155 Q HA 0.203 nan 4.340 nan 0.000 0.252 155 Q C -1.162 174.888 176.000 0.083 0.000 0.926 155 Q CA -1.387 54.462 55.803 0.076 0.000 0.899 155 Q CB 1.956 30.759 28.738 0.108 0.000 1.250 155 Q HN 0.491 8.834 8.270 0.122 0.000 0.441 156 S N 0.745 116.478 115.700 0.056 0.000 2.536 156 S HA 0.098 nan 4.470 nan 0.000 0.271 156 S C 0.077 174.701 174.600 0.041 0.000 1.134 156 S CA -0.075 58.156 58.200 0.053 0.000 0.897 156 S CB 2.068 65.292 63.200 0.039 0.000 1.094 156 S HN 0.118 8.452 8.310 0.040 0.000 0.473 157 G N 3.141 111.967 108.800 0.044 0.000 2.187 157 G HA2 -0.336 nan 3.960 nan 0.000 0.261 157 G HA3 -0.336 nan 3.960 nan 0.000 0.261 157 G C -0.736 174.179 174.900 0.025 0.000 1.000 157 G CA 0.556 45.676 45.100 0.034 0.000 0.718 157 G HN 0.378 8.700 8.290 0.054 0.000 0.519 158 N N -2.350 116.364 118.700 0.022 0.000 2.377 158 N HA 0.045 nan 4.740 nan 0.000 0.259 158 N C -1.634 173.852 175.510 -0.039 0.000 1.332 158 N CA -0.852 52.195 53.050 -0.006 0.000 0.877 158 N CB 0.554 39.035 38.487 -0.011 0.000 1.299 158 N HN 0.390 8.748 8.380 0.036 0.044 0.501 159 S N -2.249 113.455 115.700 0.007 0.000 2.556 159 S HA 0.432 nan 4.470 nan 0.000 0.271 159 S C -1.491 173.155 174.600 0.076 0.000 1.135 159 S CA -0.962 57.251 58.200 0.022 0.000 0.858 159 S CB 2.739 66.003 63.200 0.106 0.000 1.114 159 S HN -0.682 7.650 8.310 0.037 0.000 0.468 160 Q N 1.704 121.559 119.800 0.092 0.000 2.290 160 Q HA 0.297 nan 4.340 nan 0.000 0.269 160 Q C -0.851 175.225 176.000 0.127 0.000 1.016 160 Q CA -0.867 54.991 55.803 0.092 0.000 0.754 160 Q CB 3.315 32.089 28.738 0.061 0.000 1.247 160 Q HN 0.581 8.800 8.270 0.091 0.106 0.451 161 E N 5.003 125.277 120.200 0.124 0.000 2.313 161 E HA 0.392 nan 4.350 nan 0.000 0.272 161 E C -1.234 175.431 176.600 0.107 0.000 1.038 161 E CA -0.056 56.422 56.400 0.130 0.000 0.863 161 E CB 1.456 31.224 29.700 0.113 0.000 1.060 161 E HN 0.333 8.757 8.360 0.107 0.000 0.402 162 S N 2.729 118.499 115.700 0.117 0.000 2.619 162 S HA 0.274 nan 4.470 nan 0.000 0.280 162 S C -2.423 172.250 174.600 0.122 0.000 1.150 162 S CA -0.462 57.799 58.200 0.103 0.000 0.978 162 S CB 2.025 65.281 63.200 0.092 0.000 1.041 162 S HN 0.464 8.857 8.310 0.137 0.000 0.485 163 V N 5.190 125.171 119.914 0.111 0.000 2.459 163 V HA 0.574 nan 4.120 nan 0.000 0.295 163 V C 0.201 176.373 176.094 0.130 0.000 1.029 163 V CA -2.127 60.252 62.300 0.131 0.000 0.874 163 V CB 0.926 32.803 31.823 0.091 0.000 0.985 163 V HN 0.159 8.404 8.190 0.091 0.000 0.438 164 T N 8.615 123.263 114.554 0.156 0.000 2.860 164 T HA 0.105 nan 4.350 nan 0.000 0.299 164 T C 0.272 175.088 174.700 0.194 0.000 1.045 164 T CA -0.185 61.999 62.100 0.141 0.000 1.071 164 T CB 1.079 70.021 68.868 0.122 0.000 0.985 164 T HN 0.562 8.801 8.240 0.177 0.108 0.537 165 E N 3.301 123.589 120.200 0.147 0.000 2.343 165 E HA 0.036 nan 4.350 nan 0.000 0.269 165 E C -0.393 176.293 176.600 0.143 0.000 1.047 165 E CA -0.743 55.764 56.400 0.179 0.000 0.874 165 E CB 0.698 30.449 29.700 0.084 0.000 1.033 165 E HN 0.117 8.537 8.360 0.099 0.000 0.409 166 Q N 1.839 121.739 119.800 0.168 0.000 2.320 166 Q HA -0.233 nan 4.340 nan 0.000 0.311 166 Q C 0.074 176.050 176.000 -0.039 0.000 1.083 166 Q CA 0.538 56.260 55.803 -0.134 0.000 1.001 166 Q CB 0.342 29.093 28.738 0.022 0.000 1.074 166 Q HN 0.098 8.587 8.270 0.364 0.000 0.379 167 D N 6.243 126.576 120.400 -0.111 0.000 2.455 167 D HA -0.042 nan 4.640 nan 0.000 0.241 167 D C 1.292 177.577 176.300 -0.024 0.000 1.138 167 D CA 0.569 54.538 54.000 -0.053 0.000 0.877 167 D CB 1.838 42.601 40.800 -0.061 0.000 1.187 167 D HN -0.040 8.204 8.370 -0.209 0.000 0.451 168 S N 5.145 120.841 115.700 -0.007 0.000 2.353 168 S HA -0.275 nan 4.470 nan 0.000 0.222 168 S C 0.746 175.343 174.600 -0.003 0.000 1.035 168 S CA 2.693 60.899 58.200 0.009 0.000 1.025 168 S CB 0.162 63.360 63.200 -0.002 0.000 0.902 168 S HN 0.324 8.625 8.310 -0.014 0.000 0.440 169 K N 1.463 121.854 120.400 -0.016 0.000 1.969 169 K HA -0.218 nan 4.320 nan 0.000 0.216 169 K C 1.271 177.848 176.600 -0.038 0.000 1.048 169 K CA 2.130 58.404 56.287 -0.021 0.000 0.948 169 K CB 0.418 32.908 32.500 -0.017 0.000 0.726 169 K HN -0.458 7.951 8.250 -0.015 -0.168 0.442 170 D N -5.942 114.426 120.400 -0.053 0.000 2.395 170 D HA 0.176 nan 4.640 nan 0.000 0.213 170 D C -0.195 176.024 176.300 -0.135 0.000 1.110 170 D CA -0.851 53.102 54.000 -0.078 0.000 0.835 170 D CB -0.053 40.713 40.800 -0.056 0.000 0.965 170 D HN -0.454 8.193 8.370 -0.047 -0.305 0.505 171 S N -2.981 112.634 115.700 -0.143 0.000 3.445 171 S HA -0.472 nan 4.470 nan 0.000 0.319 171 S C 0.067 174.464 174.600 -0.339 0.000 1.209 171 S CA 1.402 59.467 58.200 -0.225 0.000 0.934 171 S CB -2.148 60.891 63.200 -0.267 0.000 0.999 171 S HN 0.088 8.211 8.310 -0.096 0.129 0.582 172 T N -4.808 109.587 114.554 -0.265 0.000 2.849 172 T HA 0.508 nan 4.350 nan 0.000 0.276 172 T C -1.802 172.623 174.700 -0.459 0.000 0.971 172 T CA -1.003 60.941 62.100 -0.261 0.000 0.949 172 T CB 2.335 71.140 68.868 -0.105 0.000 1.093 172 T HN -0.682 7.632 8.240 -0.186 -0.186 0.545 173 Y N -1.553 118.545 120.300 -0.337 0.000 2.598 173 Y HA 0.331 nan 4.550 nan 0.000 0.340 173 Y C -1.098 174.505 175.900 -0.494 0.000 1.038 173 Y CA -1.867 55.942 58.100 -0.486 0.000 1.100 173 Y CB 4.440 42.422 38.460 -0.797 0.000 1.281 173 Y HN 0.704 8.714 8.280 -0.383 0.040 0.488 174 S N -0.859 114.871 115.700 0.050 0.000 2.548 174 S HA 0.732 nan 4.470 nan 0.000 0.276 174 S C -2.523 172.292 174.600 0.359 0.000 1.129 174 S CA -0.355 58.003 58.200 0.264 0.000 0.931 174 S CB 2.664 65.978 63.200 0.189 0.000 1.068 174 S HN 0.556 8.952 8.310 0.143 0.000 0.480 175 L N 3.780 125.276 121.223 0.455 0.000 2.408 175 L HA 0.992 nan 4.340 nan 0.000 0.268 175 L C -2.735 174.273 176.870 0.229 0.000 0.986 175 L CA -1.480 53.548 54.840 0.313 0.000 0.820 175 L CB 3.842 46.082 42.059 0.302 0.000 1.303 175 L HN 0.887 9.312 8.230 0.507 0.109 0.411 176 S N 4.558 120.376 115.700 0.197 0.000 2.519 176 S HA 0.607 nan 4.470 nan 0.000 0.309 176 S C -2.075 172.651 174.600 0.211 0.000 1.100 176 S CA -1.671 56.651 58.200 0.204 0.000 1.059 176 S CB 1.428 64.730 63.200 0.171 0.000 1.008 176 S HN 0.904 9.322 8.310 0.181 0.000 0.478 177 S N 3.898 119.765 115.700 0.278 0.000 2.530 177 S HA 0.510 nan 4.470 nan 0.000 0.322 177 S C -1.105 173.793 174.600 0.497 0.000 1.085 177 S CA -1.923 56.503 58.200 0.376 0.000 1.096 177 S CB 0.958 64.402 63.200 0.407 0.000 0.988 177 S HN 0.598 9.086 8.310 0.297 0.000 0.466 178 T N 8.998 123.725 114.554 0.290 0.000 2.771 178 T HA 0.505 nan 4.350 nan 0.000 0.281 178 T C -1.674 172.989 174.700 -0.062 0.000 0.982 178 T CA -0.263 61.920 62.100 0.137 0.000 0.978 178 T CB 1.052 69.962 68.868 0.069 0.000 0.930 178 T HN 0.584 8.959 8.240 0.225 0.000 0.447 179 L N 7.216 128.216 121.223 -0.373 0.000 2.307 179 L HA 0.697 nan 4.340 nan 0.000 0.282 179 L C -2.000 174.693 176.870 -0.296 0.000 1.051 179 L CA -1.444 53.047 54.840 -0.581 0.000 0.804 179 L CB 3.143 44.435 42.059 -1.278 0.000 1.197 179 L HN 0.957 8.849 8.230 -0.371 0.115 0.431 180 T N 8.514 122.960 114.554 -0.180 0.000 2.881 180 T HA 0.614 nan 4.350 nan 0.000 0.291 180 T C -1.169 173.502 174.700 -0.049 0.000 0.990 180 T CA -0.276 61.761 62.100 -0.105 0.000 0.976 180 T CB 0.934 69.761 68.868 -0.070 0.000 0.970 180 T HN 0.349 8.490 8.240 -0.166 0.000 0.438 181 L N 4.548 125.758 121.223 -0.022 0.000 2.216 181 L HA 0.648 nan 4.340 nan 0.000 0.260 181 L C -1.048 175.840 176.870 0.031 0.000 1.036 181 L CA -2.741 52.131 54.840 0.054 0.000 0.914 181 L CB 3.877 46.045 42.059 0.181 0.000 1.501 181 L HN 0.562 8.755 8.230 -0.062 0.000 0.485 182 S N -2.294 113.445 115.700 0.066 0.000 2.537 182 S HA 0.451 nan 4.470 nan 0.000 0.301 182 S C 0.646 175.290 174.600 0.074 0.000 1.092 182 S CA -1.570 56.654 58.200 0.040 0.000 1.048 182 S CB 2.875 66.097 63.200 0.036 0.000 1.053 182 S HN -0.054 8.317 8.310 0.100 0.000 0.501 183 K N 4.182 124.609 120.400 0.044 0.000 2.293 183 K HA -0.445 nan 4.320 nan 0.000 0.204 183 K C 1.309 177.968 176.600 0.097 0.000 1.045 183 K CA 3.729 60.065 56.287 0.082 0.000 0.933 183 K CB -0.161 32.361 32.500 0.036 0.000 0.736 183 K HN 0.602 8.761 8.250 0.011 0.097 0.463 184 A N -1.592 121.260 122.820 0.053 0.000 1.840 184 A HA -0.190 nan 4.320 nan 0.000 0.214 184 A C 1.682 179.257 177.584 -0.016 0.000 1.198 184 A CA 2.781 54.830 52.037 0.020 0.000 0.608 184 A CB -0.885 18.122 19.000 0.012 0.000 0.839 184 A HN -0.071 8.059 8.150 0.045 0.047 0.443 185 D N -1.439 118.964 120.400 0.005 0.000 2.097 185 D HA -0.241 nan 4.640 nan 0.000 0.195 185 D C 2.639 178.836 176.300 -0.173 0.000 0.989 185 D CA 3.040 57.002 54.000 -0.065 0.000 0.827 185 D CB 0.044 40.907 40.800 0.105 0.000 0.966 185 D HN -0.511 7.885 8.370 0.043 0.000 0.456 186 Y N 1.384 121.673 120.300 -0.018 0.000 2.053 186 Y HA -0.494 nan 4.550 nan 0.000 0.277 186 Y C 1.497 177.434 175.900 0.062 0.000 1.159 186 Y CA 3.531 61.695 58.100 0.107 0.000 1.125 186 Y CB 0.191 38.675 38.460 0.041 0.000 0.969 186 Y HN 0.376 8.793 8.280 0.229 0.000 0.492 187 E N -3.097 117.108 120.200 0.008 0.000 2.515 187 E HA -0.232 nan 4.350 nan 0.000 0.201 187 E C 0.519 177.029 176.600 -0.149 0.000 1.071 187 E CA 1.736 58.097 56.400 -0.065 0.000 0.880 187 E CB -0.239 29.490 29.700 0.048 0.000 0.828 187 E HN -0.510 7.942 8.360 0.154 0.000 0.540 188 K N -1.953 118.262 120.400 -0.308 0.000 2.440 188 K HA 0.091 nan 4.320 nan 0.000 0.206 188 K C -1.360 175.018 176.600 -0.370 0.000 1.025 188 K CA -0.319 55.766 56.287 -0.336 0.000 1.135 188 K CB 1.039 33.330 32.500 -0.348 0.000 0.856 188 K HN -0.571 7.230 8.250 -0.397 0.210 0.502 189 H N -1.089 117.927 119.070 -0.090 0.000 2.771 189 H HA 0.347 nan 4.556 nan 0.000 0.361 189 H C 0.190 175.398 175.328 -0.199 0.000 1.108 189 H CA -2.066 53.866 56.048 -0.194 0.000 1.201 189 H CB 2.805 32.373 29.762 -0.323 0.000 1.681 189 H HN -0.269 7.788 8.280 -0.250 0.072 0.534 190 K N 3.263 123.605 120.400 -0.097 0.000 2.157 190 K HA 0.082 nan 4.320 nan 0.000 0.207 190 K C -0.355 176.167 176.600 -0.131 0.000 1.030 190 K CA 2.084 58.334 56.287 -0.063 0.000 0.965 190 K CB 0.800 33.280 32.500 -0.033 0.000 0.877 190 K HN 0.055 8.431 8.250 -0.103 -0.188 0.460 191 V N -2.967 116.798 119.914 -0.248 0.000 2.432 191 V HA 0.304 nan 4.120 nan 0.000 0.271 191 V C -1.327 174.487 176.094 -0.467 0.000 1.046 191 V CA -1.497 60.646 62.300 -0.261 0.000 0.945 191 V CB -0.949 30.780 31.823 -0.158 0.000 0.992 191 V HN -0.794 7.422 8.190 -0.235 -0.167 0.471 192 Y N 7.406 127.441 120.300 -0.442 0.000 2.464 192 Y HA 0.510 nan 4.550 nan 0.000 0.326 192 Y C -1.279 174.527 175.900 -0.157 0.000 0.969 192 Y CA -1.779 56.121 58.100 -0.334 0.000 1.270 192 Y CB 0.555 38.649 38.460 -0.610 0.000 1.103 192 Y HN 0.474 8.513 8.280 -0.401 0.000 0.491 193 A N 4.081 126.957 122.820 0.093 0.000 2.311 193 A HA 0.793 nan 4.320 nan 0.000 0.334 193 A C -2.445 175.137 177.584 -0.003 0.000 1.139 193 A CA -2.723 49.341 52.037 0.045 0.000 0.830 193 A CB 3.269 22.253 19.000 -0.027 0.000 1.234 193 A HN 1.047 9.236 8.150 0.065 0.000 0.483 194 c N 1.276 119.748 118.600 -0.213 0.000 2.397 194 c HA 0.539 nan 4.570 nan 0.000 0.325 194 c C -1.882 172.011 174.090 -0.328 0.000 1.201 194 c CA -1.672 54.334 56.329 -0.539 0.000 1.377 194 c CB 1.571 43.607 42.510 -0.790 0.000 2.038 194 c HN 0.552 8.601 8.230 -0.145 0.094 0.457 195 E N 8.215 128.240 120.200 -0.291 0.000 2.114 195 E HA 0.617 nan 4.350 nan 0.000 0.266 195 E C -2.023 174.457 176.600 -0.200 0.000 0.896 195 E CA -1.499 54.785 56.400 -0.193 0.000 0.750 195 E CB 2.806 32.429 29.700 -0.128 0.000 1.121 195 E HN 0.378 8.542 8.360 -0.327 0.000 0.413 196 V N 2.721 122.522 119.914 -0.188 0.000 2.472 196 V HA 0.790 nan 4.120 nan 0.000 0.290 196 V C -1.934 174.085 176.094 -0.124 0.000 1.037 196 V CA -2.842 59.350 62.300 -0.181 0.000 0.908 196 V CB 1.398 33.085 31.823 -0.226 0.000 0.985 196 V HN 0.502 8.585 8.190 -0.177 0.000 0.454 197 T N 9.062 123.556 114.554 -0.100 0.000 2.812 197 T HA 0.511 nan 4.350 nan 0.000 0.282 197 T C -2.280 172.417 174.700 -0.005 0.000 0.990 197 T CA -0.138 61.929 62.100 -0.054 0.000 0.960 197 T CB 1.248 70.082 68.868 -0.055 0.000 0.948 197 T HN 0.121 8.291 8.240 -0.117 0.000 0.438 198 H N 4.174 123.179 119.070 -0.110 0.000 2.996 198 H HA 0.239 nan 4.556 nan 0.000 0.368 198 H C 0.006 175.309 175.328 -0.041 0.000 1.185 198 H CA -0.494 55.499 56.048 -0.092 0.000 1.160 198 H CB 3.068 32.754 29.762 -0.127 0.000 1.820 198 H HN 0.059 8.358 8.280 0.032 0.000 0.547 199 Q N 7.267 126.806 119.800 -0.434 0.000 2.291 199 Q HA -0.159 nan 4.340 nan 0.000 0.206 199 Q C 0.790 176.744 176.000 -0.077 0.000 0.976 199 Q CA 2.494 58.166 55.803 -0.218 0.000 0.875 199 Q CB -0.201 28.402 28.738 -0.225 0.000 0.927 199 Q HN 0.763 8.553 8.270 -0.799 0.000 0.450 200 G N -1.737 107.082 108.800 0.031 0.000 2.920 200 G HA2 -0.029 nan 3.960 nan 0.000 0.208 200 G HA3 -0.029 nan 3.960 nan 0.000 0.208 200 G C -0.960 174.012 174.900 0.120 0.000 1.159 200 G CA -0.232 44.969 45.100 0.169 0.000 0.784 200 G HN 0.245 8.468 8.290 -0.034 0.046 0.535 201 L N -0.660 120.612 121.223 0.082 0.000 2.346 201 L HA 0.289 nan 4.340 nan 0.000 0.276 201 L C 0.136 177.012 176.870 0.009 0.000 1.006 201 L CA -0.783 54.080 54.840 0.038 0.000 0.817 201 L CB 2.152 44.227 42.059 0.027 0.000 1.272 201 L HN -0.652 7.432 8.230 0.063 0.184 0.421 202 S N 3.568 119.268 115.700 0.001 0.000 2.355 202 S HA -0.101 nan 4.470 nan 0.000 0.222 202 S C 0.373 174.964 174.600 -0.015 0.000 1.031 202 S CA 1.713 59.909 58.200 -0.007 0.000 0.993 202 S CB 0.428 63.624 63.200 -0.006 0.000 0.859 202 S HN 0.321 8.632 8.310 0.003 0.000 0.453 203 S N 1.763 117.451 115.700 -0.019 0.000 2.542 203 S HA 0.332 nan 4.470 nan 0.000 0.293 203 S C -2.525 172.054 174.600 -0.035 0.000 1.089 203 S CA -1.649 56.535 58.200 -0.026 0.000 0.961 203 S CB 1.379 64.563 63.200 -0.026 0.000 1.062 203 S HN -0.672 7.627 8.310 -0.018 0.000 0.483 204 P HA -0.023 nan 4.420 nan 0.000 0.264 204 P C -0.952 176.308 177.300 -0.067 0.000 1.229 204 P CA -0.115 62.951 63.100 -0.057 0.000 0.780 204 P CB -0.047 31.618 31.700 -0.057 0.000 0.808 205 V N 2.910 122.776 119.914 -0.081 0.000 3.003 205 V HA 0.265 nan 4.120 nan 0.000 0.305 205 V C -1.188 174.840 176.094 -0.110 0.000 1.078 205 V CA -0.995 61.250 62.300 -0.091 0.000 1.083 205 V CB 1.356 33.117 31.823 -0.102 0.000 1.039 205 V HN -0.193 7.948 8.190 -0.082 0.000 0.481 206 T N 3.682 118.174 114.554 -0.103 0.000 2.952 206 T HA 0.429 nan 4.350 nan 0.000 0.305 206 T C -1.452 173.190 174.700 -0.096 0.000 1.064 206 T CA -0.262 61.772 62.100 -0.110 0.000 1.008 206 T CB 2.048 70.865 68.868 -0.085 0.000 1.078 206 T HN -0.123 8.063 8.240 -0.090 0.000 0.459 207 K N 5.144 125.482 120.400 -0.103 0.000 2.345 207 K HA 0.548 nan 4.320 nan 0.000 0.255 207 K C -1.606 174.997 176.600 0.005 0.000 0.934 207 K CA -2.311 53.943 56.287 -0.054 0.000 0.801 207 K CB 3.059 35.512 32.500 -0.079 0.000 1.137 207 K HN 0.658 8.824 8.250 -0.140 0.000 0.424 208 S N -0.212 115.526 115.700 0.062 0.000 2.638 208 S HA 0.678 nan 4.470 nan 0.000 0.274 208 S C -1.494 173.232 174.600 0.209 0.000 1.157 208 S CA -1.036 57.220 58.200 0.094 0.000 0.826 208 S CB 3.001 66.206 63.200 0.008 0.000 1.139 208 S HN -0.038 8.308 8.310 0.061 0.000 0.474 209 F N -3.688 116.356 119.950 0.157 0.000 2.662 209 F HA 0.447 nan 4.527 nan 0.000 0.312 209 F C -2.766 173.141 175.800 0.178 0.000 1.113 209 F CA -1.202 56.884 58.000 0.144 0.000 0.951 209 F CB 2.139 41.225 39.000 0.144 0.000 1.344 209 F HN -0.048 8.133 8.300 -0.200 0.000 0.462 210 N N -0.123 118.799 118.700 0.370 0.000 2.443 210 N HA 0.257 nan 4.740 nan 0.000 0.295 210 N C -1.372 174.387 175.510 0.414 0.000 1.076 210 N CA -1.081 52.112 53.050 0.238 0.000 0.919 210 N CB 1.710 40.287 38.487 0.150 0.000 1.176 210 N HN 0.206 8.845 8.380 0.431 0.000 0.487 211 R N 2.705 123.380 120.500 0.293 0.000 2.413 211 R HA -0.159 nan 4.340 nan 0.000 0.333 211 R C -0.046 176.369 176.300 0.192 0.000 1.074 211 R CA 0.972 57.239 56.100 0.279 0.000 0.982 211 R CB -0.559 29.797 30.300 0.093 0.000 0.981 211 R HN 0.291 8.554 8.270 0.182 0.116 0.452 212 G N 5.444 114.368 108.800 0.207 0.000 4.412 212 G HA2 -0.071 nan 3.960 nan 0.000 0.262 212 G HA3 -0.071 nan 3.960 nan 0.000 0.262 212 G C -1.231 173.733 174.900 0.108 0.000 1.142 212 G CA -0.149 45.030 45.100 0.131 0.000 0.783 212 G HN -0.055 8.396 8.290 0.269 0.000 0.533 213 E N 0.859 121.129 120.200 0.116 0.000 3.434 213 E HA -0.212 nan 4.350 nan 0.000 0.248 213 E C -0.340 176.291 176.600 0.052 0.000 0.895 213 E CA 0.778 57.232 56.400 0.090 0.000 0.953 213 E CB -0.289 29.466 29.700 0.092 0.000 0.893 213 E HN 0.209 8.649 8.360 0.134 0.000 0.570 214 C N 0.000 119.319 119.300 0.031 0.000 2.653 214 C HA 0.000 nan 4.460 nan 0.000 0.325 214 C CA 0.000 59.028 59.018 0.017 0.000 1.963 214 C CB 0.000 27.748 27.740 0.014 0.000 2.134 214 C HN 0.000 8.243 8.230 0.022 0.000 0.568