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 1ogy_1_D DATA FIRST_RESID 2 DATA SEQUENCE DAPRLTGADR PMSEVAAPPL PETITDDRRV GRNYPEQPPV IPHSIEGYQL DATA SEQUENCE SVNANRCLEC HRRQYSGLVA APMISITHFQ DREGQMLADV SPRRYFCTAC DATA SEQUENCE HVPQTNAQPL VTNEFRDMLT LMPASNE 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.301 176.300 0.002 0.000 2.045 2 D CA 0.000 54.001 54.000 0.002 0.000 0.868 2 D CB 0.000 40.802 40.800 0.003 0.000 0.688 3 A N 2.025 124.846 122.820 0.002 0.000 2.548 3 A HA 0.933 5.253 4.320 -0.000 0.000 0.262 3 A C -2.497 175.088 177.584 0.002 0.000 1.271 3 A CA -1.434 50.604 52.037 0.002 0.000 0.839 3 A CB 0.248 19.249 19.000 0.001 0.000 1.381 3 A HN 0.362 nan 8.150 nan 0.000 0.468 4 P HA -0.109 nan 4.420 nan 0.000 0.243 4 P C -0.628 176.673 177.300 0.002 0.000 1.107 4 P CA 0.167 63.268 63.100 0.002 0.000 0.848 4 P CB -0.206 31.494 31.700 0.002 0.000 0.771 5 R N 3.314 123.816 120.500 0.003 0.000 4.509 5 R HA -0.159 4.181 4.340 -0.000 0.000 0.132 5 R C 1.485 177.786 176.300 0.003 0.000 0.287 5 R CA 0.378 56.480 56.100 0.003 0.000 0.855 5 R CB -1.030 29.273 30.300 0.004 0.000 1.022 5 R HN 0.568 nan 8.270 nan 0.000 0.241 6 L N 1.187 122.411 121.223 0.002 0.000 2.651 6 L HA -0.175 4.165 4.340 -0.000 0.000 0.236 6 L C 1.859 178.730 176.870 0.002 0.000 1.173 6 L CA 1.604 56.445 54.840 0.002 0.000 0.843 6 L CB -0.867 41.193 42.059 0.001 0.000 0.964 6 L HN 0.551 nan 8.230 nan 0.000 0.454 7 T N -3.888 110.668 114.554 0.003 0.000 2.983 7 T HA 0.083 4.433 4.350 -0.000 0.000 0.250 7 T C 1.757 176.459 174.700 0.003 0.000 1.037 7 T CA 0.747 62.849 62.100 0.003 0.000 1.142 7 T CB 0.001 68.871 68.868 0.004 0.000 0.876 7 T HN 0.358 nan 8.240 nan 0.000 0.455 8 G N 0.617 109.418 108.800 0.003 0.000 2.848 8 G HA2 0.509 4.469 3.960 -0.000 0.000 0.213 8 G HA3 0.509 4.469 3.960 -0.000 0.000 0.213 8 G C 0.446 175.347 174.900 0.002 0.000 1.101 8 G CA 0.109 45.211 45.100 0.003 0.000 0.778 8 G HN 1.050 nan 8.290 nan 0.000 0.536 9 A N 0.709 123.530 122.820 0.002 0.000 1.478 9 A HA -0.077 4.243 4.320 -0.000 0.000 0.209 9 A C -0.025 177.560 177.584 0.002 0.000 1.187 9 A CA 0.547 52.585 52.037 0.001 0.000 0.583 9 A CB -1.371 17.630 19.000 0.001 0.000 1.272 9 A HN 0.437 nan 8.150 nan 0.000 0.177 10 D N 1.661 122.062 120.400 0.002 0.000 2.472 10 D HA 0.458 5.098 4.640 -0.000 0.000 0.237 10 D C 1.397 177.698 176.300 0.001 0.000 1.141 10 D CA 1.280 55.281 54.000 0.002 0.000 0.875 10 D CB 0.440 41.241 40.800 0.001 0.000 1.192 10 D HN 1.889 nan 8.370 nan 0.000 0.450 11 R N 3.273 123.773 120.500 0.001 0.000 1.545 11 R HA -0.119 4.221 4.340 -0.000 0.000 0.183 11 R C -1.798 174.503 176.300 0.001 0.000 0.533 11 R CA 0.643 56.744 56.100 0.001 0.000 0.364 11 R CB -2.478 27.823 30.300 0.001 0.000 1.620 11 R HN 0.565 nan 8.270 nan 0.000 0.571 12 P HA -0.224 nan 4.420 nan 0.000 0.267 12 P C 0.807 178.107 177.300 0.001 0.000 1.145 12 P CA 1.393 64.494 63.100 0.001 0.000 0.753 12 P CB 0.148 31.848 31.700 0.001 0.000 0.748 13 M N -1.000 118.601 119.600 0.001 0.000 2.901 13 M HA -0.291 4.189 4.480 -0.000 0.000 0.182 13 M C 1.576 177.877 176.300 0.000 0.000 0.641 13 M CA 1.504 56.804 55.300 0.000 0.000 0.689 13 M CB -2.478 30.122 32.600 0.000 0.000 2.484 13 M HN 0.481 nan 8.290 nan 0.000 0.302 14 S N 1.250 116.950 115.700 0.001 0.000 2.359 14 S HA -0.134 4.336 4.470 -0.000 0.000 0.222 14 S C 0.589 175.190 174.600 0.001 0.000 1.038 14 S CA 2.505 60.705 58.200 0.001 0.000 1.051 14 S CB 0.124 63.324 63.200 0.001 0.000 0.944 14 S HN 0.721 nan 8.310 nan 0.000 0.433 15 E N -1.455 118.745 120.200 0.001 0.000 5.017 15 E HA 0.116 4.466 4.350 -0.000 0.000 0.366 15 E C -1.836 174.764 176.600 0.001 0.000 1.080 15 E CA -0.239 56.161 56.400 0.001 0.000 0.824 15 E CB -0.691 29.009 29.700 0.001 0.000 1.076 15 E HN 0.136 nan 8.360 nan 0.000 0.637 16 V N 2.513 122.427 119.914 0.001 0.000 2.735 16 V HA 0.937 5.057 4.120 -0.000 0.000 0.310 16 V C 0.395 176.489 176.094 0.001 0.000 1.061 16 V CA -0.325 61.975 62.300 0.001 0.000 0.913 16 V CB 1.778 33.601 31.823 0.001 0.000 1.005 16 V HN 0.884 nan 8.190 nan 0.000 0.428 17 A N 2.676 125.497 122.820 0.001 0.000 2.331 17 A HA 0.817 5.136 4.320 -0.000 0.000 0.283 17 A C 0.301 177.886 177.584 0.001 0.000 1.142 17 A CA -0.083 51.955 52.037 0.001 0.000 0.812 17 A CB 0.720 19.721 19.000 0.001 0.000 1.074 17 A HN 1.424 nan 8.150 nan 0.000 0.497 18 A N 4.339 127.160 122.820 0.000 0.000 2.252 18 A HA 0.644 4.964 4.320 -0.000 0.000 0.309 18 A C -2.050 175.534 177.584 0.000 0.000 1.285 18 A CA -1.327 50.710 52.037 0.000 0.000 0.900 18 A CB -0.589 18.412 19.000 0.000 0.000 1.157 18 A HN 0.714 nan 8.150 nan 0.000 0.536 19 P HA 0.210 nan 4.420 nan 0.000 0.270 19 P C -2.266 175.034 177.300 -0.000 0.000 1.221 19 P CA -0.448 62.652 63.100 0.000 0.000 0.788 19 P CB -0.064 31.636 31.700 0.000 0.000 0.904 20 P HA 0.148 nan 4.420 nan 0.000 0.278 20 P C -0.384 176.915 177.300 -0.001 0.000 1.238 20 P CA -0.307 62.792 63.100 -0.001 0.000 0.794 20 P CB 0.597 32.297 31.700 -0.001 0.000 0.955 21 L N 3.207 124.429 121.223 -0.002 0.000 2.653 21 L HA -0.016 4.324 4.340 -0.000 0.000 0.288 21 L C -1.609 175.259 176.870 -0.003 0.000 1.243 21 L CA -0.863 53.975 54.840 -0.002 0.000 0.906 21 L CB -0.925 41.133 42.059 -0.003 0.000 1.154 21 L HN 0.337 nan 8.230 nan 0.000 0.498 22 P HA 0.199 nan 4.420 nan 0.000 0.281 22 P C -1.191 176.107 177.300 -0.004 0.000 1.249 22 P CA -0.768 62.330 63.100 -0.003 0.000 0.810 22 P CB 0.698 32.396 31.700 -0.003 0.000 1.008 23 E N 0.032 120.229 120.200 -0.005 0.000 2.216 23 E HA 0.357 4.707 4.350 -0.000 0.000 0.279 23 E C -0.639 175.957 176.600 -0.007 0.000 0.997 23 E CA -0.825 55.571 56.400 -0.006 0.000 0.817 23 E CB 0.321 30.017 29.700 -0.005 0.000 1.096 23 E HN 0.218 nan 8.360 nan 0.000 0.393 24 T N 2.988 117.536 114.554 -0.010 0.000 2.906 24 T HA 0.078 4.428 4.350 -0.000 0.000 0.320 24 T C 0.495 175.190 174.700 -0.009 0.000 1.088 24 T CA 0.037 62.130 62.100 -0.011 0.000 1.120 24 T CB 0.185 69.044 68.868 -0.016 0.000 1.000 24 T HN 0.399 nan 8.240 nan 0.000 0.550 25 I N 2.690 123.255 120.570 -0.009 0.000 2.291 25 I HA 0.144 4.314 4.170 -0.000 0.000 0.290 25 I C 1.023 177.141 176.117 0.001 0.000 1.050 25 I CA -0.288 61.008 61.300 -0.005 0.000 1.245 25 I CB 1.063 39.058 38.000 -0.008 0.000 1.405 25 I HN 0.722 nan 8.210 nan 0.000 0.478 26 T N 2.011 116.570 114.554 0.009 0.000 3.060 26 T HA -0.015 4.335 4.350 -0.000 0.000 0.249 26 T C 0.450 175.171 174.700 0.034 0.000 1.079 26 T CA -0.131 61.984 62.100 0.026 0.000 1.013 26 T CB -0.435 68.443 68.868 0.015 0.000 0.975 26 T HN 0.720 nan 8.240 nan 0.000 0.518 27 D N 2.298 122.710 120.400 0.021 0.000 2.368 27 D HA -0.056 4.584 4.640 -0.000 0.000 0.268 27 D C 0.183 176.501 176.300 0.029 0.000 1.298 27 D CA -0.094 53.918 54.000 0.020 0.000 0.938 27 D CB 0.238 41.044 40.800 0.011 0.000 1.101 27 D HN 0.057 nan 8.370 nan 0.000 0.509 28 D N 3.559 123.985 120.400 0.044 0.000 2.489 28 D HA -0.068 4.572 4.640 -0.000 0.000 0.264 28 D C -0.014 176.311 176.300 0.042 0.000 1.294 28 D CA 0.419 54.457 54.000 0.063 0.000 0.938 28 D CB -0.019 40.824 40.800 0.072 0.000 0.985 28 D HN 0.454 nan 8.370 nan 0.000 0.492 29 R N 0.814 121.328 120.500 0.022 0.000 2.202 29 R HA 0.284 4.624 4.340 -0.000 0.000 0.334 29 R C 0.396 176.696 176.300 0.000 0.000 1.036 29 R CA -0.559 55.548 56.100 0.011 0.000 0.878 29 R CB 1.257 31.561 30.300 0.006 0.000 1.067 29 R HN -0.043 nan 8.270 nan 0.000 0.457 30 R N 1.212 121.712 120.500 -0.000 0.000 2.756 30 R HA -0.027 4.313 4.340 -0.000 0.000 0.264 30 R C 0.877 177.166 176.300 -0.018 0.000 1.026 30 R CA -0.112 55.979 56.100 -0.015 0.000 1.121 30 R CB 0.522 30.815 30.300 -0.011 0.000 0.999 30 R HN 0.413 nan 8.270 nan 0.000 0.449 31 V N 0.747 120.644 119.914 -0.029 0.000 2.795 31 V HA 0.229 4.349 4.120 -0.000 0.000 0.243 31 V C 0.723 176.806 176.094 -0.019 0.000 1.069 31 V CA 0.927 63.214 62.300 -0.023 0.000 1.089 31 V CB -0.070 31.737 31.823 -0.027 0.000 0.756 31 V HN 1.099 nan 8.190 nan 0.000 0.471 32 G N 1.278 110.062 108.800 -0.026 0.000 3.434 32 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.686 32 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.686 32 G C -0.667 174.216 174.900 -0.028 0.000 1.099 32 G CA -0.651 44.436 45.100 -0.021 0.000 0.931 32 G HN 0.468 nan 8.290 nan 0.000 0.520 33 R N 1.697 122.171 120.500 -0.043 0.000 2.810 33 R HA 0.702 5.042 4.340 -0.000 0.000 0.245 33 R C 1.124 177.399 176.300 -0.041 0.000 1.168 33 R CA -0.957 55.095 56.100 -0.080 0.000 1.096 33 R CB 0.782 30.989 30.300 -0.155 0.000 1.259 33 R HN 0.372 nan 8.270 nan 0.000 0.518 34 N N -0.785 117.879 118.700 -0.059 0.000 2.407 34 N HA 0.072 4.812 4.740 -0.000 0.000 0.182 34 N C -0.623 175.009 175.510 0.204 0.000 1.079 34 N CA 0.579 53.697 53.050 0.112 0.000 0.882 34 N CB 0.537 39.227 38.487 0.338 0.000 1.106 34 N HN 0.471 nan 8.380 nan 0.000 0.461 35 Y N -0.541 119.826 120.300 0.112 0.000 2.581 35 Y HA 0.682 5.232 4.550 0.000 0.000 0.345 35 Y C -2.785 173.151 175.900 0.061 0.000 1.036 35 Y CA -2.678 55.475 58.100 0.088 0.000 1.042 35 Y CB 0.045 38.573 38.460 0.112 0.000 1.289 35 Y HN -0.213 nan 8.280 nan 0.000 0.471 36 P HA 0.013 nan 4.420 nan 0.000 0.278 36 P C -0.146 177.243 177.300 0.149 0.000 1.270 36 P CA 0.282 63.450 63.100 0.114 0.000 0.800 36 P CB 0.366 32.130 31.700 0.107 0.000 1.142 37 E N -3.004 117.258 120.200 0.104 0.000 3.049 37 E HA -0.309 4.041 4.350 -0.000 0.000 0.272 37 E C 0.239 176.898 176.600 0.098 0.000 1.051 37 E CA 0.857 57.326 56.400 0.115 0.000 0.813 37 E CB -1.027 28.760 29.700 0.145 0.000 1.409 37 E HN 0.547 nan 8.360 nan 0.000 0.454 38 Q N 1.326 121.067 119.800 -0.099 0.000 2.349 38 Q HA 0.213 4.553 4.340 -0.000 0.000 0.254 38 Q C -2.296 173.636 176.000 -0.114 0.000 0.980 38 Q CA -2.001 53.607 55.803 -0.326 0.000 0.924 38 Q CB 0.898 29.085 28.738 -0.918 0.000 1.209 38 Q HN -0.146 nan 8.270 nan 0.000 0.445 39 P HA 0.039 nan 4.420 nan 0.000 0.260 39 P C -2.476 174.892 177.300 0.114 0.000 1.185 39 P CA -0.701 62.467 63.100 0.113 0.000 0.763 39 P CB 0.111 31.841 31.700 0.050 0.000 0.776 40 P HA 0.020 nan 4.420 nan 0.000 0.268 40 P C 0.090 177.381 177.300 -0.015 0.000 1.208 40 P CA 0.093 63.173 63.100 -0.033 0.000 0.777 40 P CB 0.387 31.998 31.700 -0.149 0.000 0.875 41 V N 3.637 123.517 119.914 -0.055 0.000 2.644 41 V HA 0.226 4.346 4.120 -0.000 0.000 0.295 41 V C 0.601 176.622 176.094 -0.122 0.000 1.053 41 V CA -0.593 61.677 62.300 -0.051 0.000 0.987 41 V CB 1.025 32.822 31.823 -0.043 0.000 1.006 41 V HN 0.344 nan 8.190 nan 0.000 0.472 42 I N 7.316 127.802 120.570 -0.138 0.000 2.363 42 I HA 0.196 4.366 4.170 -0.000 0.000 0.292 42 I C -1.173 174.789 176.117 -0.258 0.000 1.075 42 I CA -1.154 59.981 61.300 -0.275 0.000 1.333 42 I CB 1.162 38.997 38.000 -0.276 0.000 1.415 42 I HN 0.548 nan 8.210 nan 0.000 0.502 43 P HA -0.036 nan 4.420 nan 0.000 0.245 43 P C -0.276 176.996 177.300 -0.046 0.000 1.212 43 P CA 0.866 63.896 63.100 -0.117 0.000 0.774 43 P CB -0.057 31.613 31.700 -0.051 0.000 0.999 44 H N -2.605 116.475 119.070 0.017 0.000 3.024 44 H HA 0.654 5.210 4.556 -0.000 0.000 0.305 44 H C -0.276 175.042 175.328 -0.016 0.000 1.506 44 H CA -1.118 54.938 56.048 0.013 0.000 1.324 44 H CB -0.066 29.725 29.762 0.048 0.000 1.925 44 H HN -0.259 nan 8.280 nan 0.000 0.661 45 S N -1.348 114.476 115.700 0.208 0.000 2.652 45 S HA 0.350 4.820 4.470 -0.000 0.000 0.270 45 S C 0.597 175.161 174.600 -0.060 0.000 1.243 45 S CA -0.581 57.629 58.200 0.017 0.000 0.999 45 S CB 0.040 63.184 63.200 -0.094 0.000 0.973 45 S HN 0.586 nan 8.310 nan 0.000 0.544 46 I N 0.911 121.377 120.570 -0.172 0.000 3.366 46 I HA 0.097 4.267 4.170 -0.000 0.000 0.267 46 I C 1.714 177.575 176.117 -0.426 0.000 1.149 46 I CA -0.050 61.108 61.300 -0.236 0.000 1.436 46 I CB -0.484 37.504 38.000 -0.021 0.000 1.379 46 I HN 0.613 nan 8.210 nan 0.000 0.460 47 E N 0.832 120.898 120.200 -0.224 0.000 3.620 47 E HA -0.362 3.988 4.350 -0.000 0.000 0.492 47 E C 1.646 178.187 176.600 -0.099 0.000 1.638 47 E CA 2.246 58.554 56.400 -0.153 0.000 1.200 47 E CB -1.595 28.011 29.700 -0.155 0.000 1.103 47 E HN 0.551 nan 8.360 nan 0.000 0.359 48 G N 0.278 109.012 108.800 -0.110 0.000 2.679 48 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.212 48 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.212 48 G C 0.502 175.531 174.900 0.215 0.000 1.137 48 G CA 0.172 45.299 45.100 0.045 0.000 0.787 48 G HN 0.302 nan 8.290 nan 0.000 0.534 49 Y N 0.717 121.029 120.300 0.020 0.000 2.569 49 Y HA 0.103 4.652 4.550 -0.000 0.000 0.332 49 Y C 0.935 176.846 175.900 0.018 0.000 1.120 49 Y CA -0.632 57.477 58.100 0.016 0.000 1.416 49 Y CB 0.455 38.932 38.460 0.027 0.000 1.210 49 Y HN 0.103 nan 8.280 nan 0.000 0.528 50 Q N 4.783 124.674 119.800 0.153 0.000 2.256 50 Q HA 0.506 4.845 4.340 -0.000 0.000 0.257 50 Q C -1.718 174.300 176.000 0.030 0.000 0.936 50 Q CA -0.747 55.111 55.803 0.091 0.000 0.903 50 Q CB 1.076 29.857 28.738 0.071 0.000 1.263 50 Q HN 0.725 nan 8.270 nan 0.000 0.440 51 L N 3.959 125.211 121.223 0.047 0.000 2.353 51 L HA 0.479 4.819 4.340 -0.000 0.000 0.270 51 L C -0.689 176.248 176.870 0.111 0.000 1.003 51 L CA -0.347 54.455 54.840 -0.063 0.000 0.862 51 L CB 1.444 43.467 42.059 -0.061 0.000 1.221 51 L HN 0.838 nan 8.230 nan 0.000 0.430 52 S N 0.819 116.582 115.700 0.104 0.000 2.819 52 S HA 0.456 4.926 4.470 -0.000 0.000 0.299 52 S C 0.808 175.568 174.600 0.268 0.000 1.192 52 S CA -0.562 57.788 58.200 0.250 0.000 0.847 52 S CB 1.397 64.697 63.200 0.166 0.000 1.224 52 S HN 0.104 nan 8.310 nan 0.000 0.537 53 V N 1.000 121.042 119.914 0.213 0.000 2.626 53 V HA -0.062 4.058 4.120 -0.000 0.000 0.252 53 V C 1.582 177.718 176.094 0.069 0.000 1.067 53 V CA 1.687 64.058 62.300 0.118 0.000 1.081 53 V CB -1.238 30.635 31.823 0.083 0.000 0.686 53 V HN 0.794 nan 8.190 nan 0.000 0.468 54 N N 0.403 119.156 118.700 0.088 0.000 2.322 54 N HA 0.409 5.149 4.740 -0.000 0.000 0.181 54 N C 0.458 176.010 175.510 0.071 0.000 1.088 54 N CA 0.974 54.061 53.050 0.061 0.000 0.885 54 N CB 1.224 39.738 38.487 0.045 0.000 1.013 54 N HN 0.584 nan 8.380 nan 0.000 0.472 55 A N 0.372 123.250 122.820 0.097 0.000 2.594 55 A HA 0.494 4.814 4.320 -0.000 0.000 0.295 55 A C -1.490 176.098 177.584 0.007 0.000 1.071 55 A CA -0.708 51.363 52.037 0.057 0.000 0.685 55 A CB 1.620 20.632 19.000 0.020 0.000 1.285 55 A HN 0.038 nan 8.150 nan 0.000 0.405 56 N N 0.562 119.216 118.700 -0.077 0.000 2.609 56 N HA 0.151 4.890 4.740 -0.000 0.000 0.268 56 N C 0.495 175.894 175.510 -0.187 0.000 1.106 56 N CA -0.435 52.460 53.050 -0.259 0.000 0.823 56 N CB 1.544 39.740 38.487 -0.486 0.000 1.263 56 N HN 0.695 nan 8.380 nan 0.000 0.533 57 R N 2.061 122.455 120.500 -0.177 0.000 2.117 57 R HA -0.092 4.248 4.340 -0.000 0.000 0.243 57 R C 1.532 177.670 176.300 -0.270 0.000 1.143 57 R CA 2.187 58.136 56.100 -0.252 0.000 0.968 57 R CB -0.891 29.193 30.300 -0.359 0.000 0.863 57 R HN 0.704 nan 8.270 nan 0.000 0.444 58 C N -0.177 119.014 119.300 -0.182 0.000 2.413 58 C HA -0.058 4.402 4.460 -0.000 0.000 0.277 58 C C 2.446 177.424 174.990 -0.021 0.000 1.228 58 C CA 0.525 59.512 59.018 -0.051 0.000 1.731 58 C CB -1.291 26.452 27.740 0.004 0.000 2.042 58 C HN 0.457 nan 8.230 nan 0.000 0.468 59 L N 1.055 122.238 121.223 -0.066 0.000 2.642 59 L HA -0.122 4.218 4.340 -0.000 0.000 0.236 59 L C 2.496 179.339 176.870 -0.045 0.000 1.169 59 L CA 1.029 55.851 54.840 -0.029 0.000 0.851 59 L CB -0.705 41.331 42.059 -0.039 0.000 0.968 59 L HN 0.533 nan 8.230 nan 0.000 0.453 60 E N -1.308 118.835 120.200 -0.095 0.000 2.299 60 E HA -0.094 4.256 4.350 -0.000 0.000 0.193 60 E C 1.825 178.346 176.600 -0.132 0.000 0.998 60 E CA 0.799 57.132 56.400 -0.111 0.000 0.851 60 E CB 0.222 29.832 29.700 -0.150 0.000 0.795 60 E HN 0.554 nan 8.360 nan 0.000 0.492 61 C N -0.573 118.623 119.300 -0.174 0.000 3.123 61 C HA 0.144 4.604 4.460 -0.000 0.000 0.399 61 C C 0.697 175.497 174.990 -0.317 0.000 1.320 61 C CA -0.358 58.497 59.018 -0.272 0.000 1.949 61 C CB -0.020 27.481 27.740 -0.399 0.000 2.692 61 C HN 0.301 nan 8.230 nan 0.000 0.623 62 H N 3.004 122.039 119.070 -0.059 0.000 2.746 62 H HA 0.436 4.992 4.556 -0.000 0.000 0.269 62 H C 0.106 175.426 175.328 -0.013 0.000 1.248 62 H CA 0.432 56.454 56.048 -0.043 0.000 1.258 62 H CB 0.190 29.919 29.762 -0.056 0.000 1.441 62 H HN 0.634 nan 8.280 nan 0.000 0.508 63 R N 1.318 121.865 120.500 0.078 0.000 2.781 63 R HA 0.627 4.967 4.340 -0.000 0.000 0.268 63 R C -0.994 175.360 176.300 0.090 0.000 1.047 63 R CA -1.139 55.029 56.100 0.113 0.000 0.925 63 R CB 2.184 32.523 30.300 0.066 0.000 1.246 63 R HN 0.191 nan 8.270 nan 0.000 0.456 64 R N -0.106 120.478 120.500 0.141 0.000 2.599 64 R HA 0.410 4.750 4.340 -0.000 0.000 0.295 64 R C -0.839 175.360 176.300 -0.168 0.000 0.963 64 R CA -0.619 55.463 56.100 -0.031 0.000 0.883 64 R CB 2.033 32.331 30.300 -0.004 0.000 1.171 64 R HN 0.754 nan 8.270 nan 0.000 0.450 65 Q N 2.074 121.690 119.800 -0.307 0.000 2.230 65 Q HA 0.403 4.743 4.340 -0.000 0.000 0.253 65 Q C -1.018 174.682 176.000 -0.500 0.000 0.919 65 Q CA -0.096 55.555 55.803 -0.254 0.000 0.908 65 Q CB 0.953 29.614 28.738 -0.129 0.000 1.245 65 Q HN 0.744 nan 8.270 nan 0.000 0.437 66 Y N 0.248 120.574 120.300 0.044 0.000 2.420 66 Y HA 0.287 4.837 4.550 -0.000 0.000 0.099 66 Y C 1.849 177.765 175.900 0.026 0.000 1.023 66 Y CA 0.475 58.599 58.100 0.040 0.000 1.758 66 Y CB 0.019 38.513 38.460 0.057 0.000 1.102 66 Y HN 0.994 nan 8.280 nan 0.000 0.246 67 S N 0.815 116.651 115.700 0.227 0.000 3.262 67 S HA -0.203 4.267 4.470 -0.000 0.000 0.384 67 S C 1.178 175.827 174.600 0.082 0.000 0.928 67 S CA 1.205 59.476 58.200 0.118 0.000 1.224 67 S CB -2.031 61.217 63.200 0.081 0.000 0.875 67 S HN 1.863 nan 8.310 nan 0.000 0.462 68 G N -0.740 108.117 108.800 0.095 0.000 2.253 68 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.251 68 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.251 68 G C 0.075 174.995 174.900 0.034 0.000 0.998 68 G CA 0.237 45.374 45.100 0.060 0.000 0.621 68 G HN 0.980 nan 8.290 nan 0.000 0.524 69 L N 0.552 121.787 121.223 0.021 0.000 2.456 69 L HA 0.682 5.022 4.340 -0.000 0.000 0.257 69 L C 0.463 177.313 176.870 -0.033 0.000 1.162 69 L CA -1.121 53.716 54.840 -0.006 0.000 0.808 69 L CB 1.488 43.542 42.059 -0.009 0.000 1.136 69 L HN -0.040 nan 8.230 nan 0.000 0.466 70 V N 0.904 120.796 119.914 -0.038 0.000 2.444 70 V HA 0.807 4.927 4.120 -0.000 0.000 0.294 70 V C -0.020 176.039 176.094 -0.058 0.000 1.022 70 V CA -0.375 61.893 62.300 -0.054 0.000 0.850 70 V CB 1.123 32.925 31.823 -0.036 0.000 0.992 70 V HN 0.899 nan 8.190 nan 0.000 0.426 71 A N 3.591 126.363 122.820 -0.080 0.000 2.532 71 A HA 0.985 5.305 4.320 -0.000 0.000 0.290 71 A C -0.163 177.375 177.584 -0.076 0.000 1.143 71 A CA -0.391 51.604 52.037 -0.071 0.000 0.728 71 A CB 1.605 20.561 19.000 -0.074 0.000 1.317 71 A HN 1.377 nan 8.150 nan 0.000 0.414 72 A N 1.933 124.716 122.820 -0.062 0.000 2.450 72 A HA 0.610 4.930 4.320 -0.000 0.000 0.255 72 A C -2.035 175.512 177.584 -0.060 0.000 1.096 72 A CA -1.071 50.933 52.037 -0.054 0.000 0.778 72 A CB -0.657 18.318 19.000 -0.042 0.000 1.031 72 A HN 0.587 nan 8.150 nan 0.000 0.494 73 P HA 0.144 nan 4.420 nan 0.000 0.271 73 P C -0.105 177.185 177.300 -0.018 0.000 1.216 73 P CA 0.017 63.085 63.100 -0.053 0.000 0.771 73 P CB 0.850 32.515 31.700 -0.058 0.000 0.864 74 M N 1.977 121.583 119.600 0.009 0.000 2.306 74 M HA 0.243 4.723 4.480 -0.000 0.000 0.292 74 M C 0.374 176.758 176.300 0.139 0.000 1.018 74 M CA 0.212 55.564 55.300 0.086 0.000 1.007 74 M CB -0.137 32.484 32.600 0.035 0.000 1.510 74 M HN 0.330 nan 8.290 nan 0.000 0.537 75 I N -1.682 118.908 120.570 0.033 0.000 2.841 75 I HA 0.437 4.607 4.170 -0.000 0.000 0.298 75 I C -0.050 176.041 176.117 -0.043 0.000 1.304 75 I CA -1.034 60.223 61.300 -0.072 0.000 1.019 75 I CB 1.853 39.812 38.000 -0.068 0.000 1.282 75 I HN -0.046 nan 8.210 nan 0.000 0.432 76 S N 3.049 118.748 115.700 -0.001 0.000 2.565 76 S HA 0.470 4.940 4.470 -0.000 0.000 0.274 76 S C 0.719 175.335 174.600 0.027 0.000 1.309 76 S CA -0.652 57.583 58.200 0.058 0.000 1.043 76 S CB 1.494 64.785 63.200 0.153 0.000 0.939 76 S HN 0.727 nan 8.310 nan 0.000 0.504 77 I N 1.983 122.450 120.570 -0.172 0.000 3.164 77 I HA -0.157 4.013 4.170 -0.000 0.000 0.278 77 I C 2.239 178.286 176.117 -0.118 0.000 1.320 77 I CA 1.007 62.044 61.300 -0.438 0.000 1.422 77 I CB -0.445 37.305 38.000 -0.417 0.000 1.066 77 I HN 0.966 nan 8.210 nan 0.000 0.503 78 T N -3.843 110.733 114.554 0.037 0.000 3.072 78 T HA -0.157 4.193 4.350 -0.000 0.000 0.266 78 T C 1.375 176.111 174.700 0.060 0.000 1.127 78 T CA 0.918 63.039 62.100 0.035 0.000 1.107 78 T CB -0.496 68.365 68.868 -0.011 0.000 0.910 78 T HN 0.381 nan 8.240 nan 0.000 0.513 79 H N -0.628 118.537 119.070 0.159 0.000 2.547 79 H HA 0.383 4.939 4.556 -0.000 0.000 0.266 79 H C 0.875 176.474 175.328 0.451 0.000 0.988 79 H CA 0.050 56.255 56.048 0.263 0.000 1.147 79 H CB -0.361 29.561 29.762 0.268 0.000 1.365 79 H HN 0.498 nan 8.280 nan 0.000 0.589 80 F N 0.290 120.325 119.950 0.142 0.000 2.731 80 F HA 0.109 4.636 4.527 -0.000 0.000 0.298 80 F C 0.609 176.444 175.800 0.057 0.000 1.106 80 F CA -0.479 57.580 58.000 0.099 0.000 1.329 80 F CB 0.525 39.578 39.000 0.089 0.000 1.100 80 F HN 0.105 nan 8.300 nan 0.000 0.592 81 Q N 1.900 121.833 119.800 0.223 0.000 2.293 81 Q HA 0.159 4.499 4.340 -0.000 0.000 0.251 81 Q C -0.795 175.255 176.000 0.084 0.000 0.930 81 Q CA -0.676 55.200 55.803 0.122 0.000 0.893 81 Q CB 0.914 29.698 28.738 0.077 0.000 1.215 81 Q HN 0.127 nan 8.270 nan 0.000 0.425 82 D N 0.948 121.383 120.400 0.060 0.000 2.387 82 D HA 0.166 4.806 4.640 -0.000 0.000 0.255 82 D C -0.283 176.035 176.300 0.031 0.000 1.081 82 D CA -0.917 53.108 54.000 0.041 0.000 0.994 82 D CB 0.755 41.572 40.800 0.029 0.000 1.127 82 D HN 0.364 nan 8.370 nan 0.000 0.513 83 R N -0.235 120.280 120.500 0.024 0.000 2.566 83 R HA -0.063 4.277 4.340 -0.000 0.000 0.273 83 R C -0.173 176.137 176.300 0.016 0.000 0.981 83 R CA 0.945 57.055 56.100 0.018 0.000 1.091 83 R CB -0.008 30.300 30.300 0.015 0.000 0.924 83 R HN 0.650 nan 8.270 nan 0.000 0.411 84 E N 0.925 121.133 120.200 0.014 0.000 4.289 84 E HA -0.165 4.185 4.350 -0.000 0.000 0.375 84 E C 0.653 177.263 176.600 0.017 0.000 0.624 84 E CA 0.815 57.222 56.400 0.013 0.000 1.443 84 E CB -1.420 28.288 29.700 0.012 0.000 1.807 84 E HN 1.052 nan 8.360 nan 0.000 0.378 85 G N -0.247 108.565 108.800 0.021 0.000 2.196 85 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.268 85 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.268 85 G C 0.219 175.138 174.900 0.032 0.000 0.975 85 G CA 0.847 45.962 45.100 0.025 0.000 0.648 85 G HN 0.216 nan 8.290 nan 0.000 0.538 86 Q N -0.390 119.429 119.800 0.031 0.000 2.361 86 Q HA 0.337 4.677 4.340 -0.000 0.000 0.276 86 Q C 0.602 176.635 176.000 0.056 0.000 1.022 86 Q CA 0.259 56.083 55.803 0.035 0.000 0.898 86 Q CB 0.788 29.542 28.738 0.026 0.000 1.246 86 Q HN 0.555 nan 8.270 nan 0.000 0.410 87 M N 3.813 123.451 119.600 0.063 0.000 2.069 87 M HA 0.225 4.705 4.480 -0.000 0.000 0.349 87 M C -0.775 175.586 176.300 0.102 0.000 1.194 87 M CA -0.368 54.995 55.300 0.106 0.000 1.081 87 M CB 0.313 32.976 32.600 0.105 0.000 1.500 87 M HN 0.511 nan 8.290 nan 0.000 0.438 88 L N 3.056 124.342 121.223 0.105 0.000 2.468 88 L HA 0.222 4.561 4.340 -0.000 0.000 0.253 88 L C 1.176 178.073 176.870 0.044 0.000 1.237 88 L CA -0.007 54.857 54.840 0.040 0.000 0.823 88 L CB 0.555 42.608 42.059 -0.010 0.000 1.124 88 L HN 0.805 nan 8.230 nan 0.000 0.504 89 A N 0.315 123.109 122.820 -0.044 0.000 2.359 89 A HA 0.211 4.531 4.320 -0.000 0.000 0.240 89 A C -0.147 177.315 177.584 -0.204 0.000 1.306 89 A CA 0.414 52.409 52.037 -0.071 0.000 0.898 89 A CB -0.675 18.277 19.000 -0.080 0.000 0.956 89 A HN 0.739 nan 8.150 nan 0.000 0.497 90 D N -2.653 117.422 120.400 -0.540 0.000 2.926 90 D HA 0.055 4.695 4.640 -0.000 0.000 0.272 90 D C -0.878 174.711 176.300 -1.184 0.000 1.172 90 D CA -0.415 52.980 54.000 -1.009 0.000 0.731 90 D CB 0.646 41.213 40.800 -0.389 0.000 1.282 90 D HN -0.072 nan 8.370 nan 0.000 0.430 91 V N 1.724 121.012 119.914 -1.043 0.000 2.681 91 V HA 0.187 4.307 4.120 -0.000 0.000 0.306 91 V C 0.977 176.989 176.094 -0.136 0.000 1.077 91 V CA 0.896 62.984 62.300 -0.353 0.000 1.224 91 V CB 0.271 32.076 31.823 -0.031 0.000 0.879 91 V HN 0.564 nan 8.190 nan 0.000 0.494 92 S N 5.614 121.320 115.700 0.009 0.000 2.610 92 S HA 0.371 4.841 4.470 -0.000 0.000 0.273 92 S C -1.621 173.020 174.600 0.069 0.000 1.274 92 S CA -1.249 56.965 58.200 0.023 0.000 1.023 92 S CB 1.451 64.682 63.200 0.051 0.000 0.962 92 S HN 0.532 nan 8.310 nan 0.000 0.523 93 P HA -0.111 nan 4.420 nan 0.000 0.218 93 P C 0.311 177.683 177.300 0.119 0.000 1.148 93 P CA 1.050 64.173 63.100 0.037 0.000 0.822 93 P CB -0.040 31.635 31.700 -0.041 0.000 0.784 94 R N -0.050 120.510 120.500 0.100 0.000 2.438 94 R HA 0.247 4.586 4.340 -0.000 0.000 0.287 94 R C 0.259 176.646 176.300 0.146 0.000 1.077 94 R CA -0.126 56.044 56.100 0.116 0.000 1.034 94 R CB 0.382 30.726 30.300 0.073 0.000 0.993 94 R HN -0.035 nan 8.270 nan 0.000 0.459 95 R N 0.643 121.248 120.500 0.175 0.000 2.977 95 R HA -0.225 4.114 4.340 -0.000 0.000 0.441 95 R C 0.979 177.404 176.300 0.208 0.000 0.457 95 R CA 1.383 57.596 56.100 0.187 0.000 1.432 95 R CB -2.265 28.160 30.300 0.209 0.000 2.015 95 R HN 0.866 nan 8.270 nan 0.000 0.316 96 Y N 1.229 121.565 120.300 0.060 0.000 2.097 96 Y HA -0.038 4.512 4.550 -0.000 0.000 0.282 96 Y C 0.991 176.800 175.900 -0.151 0.000 1.152 96 Y CA 1.917 59.973 58.100 -0.074 0.000 1.136 96 Y CB -0.157 38.211 38.460 -0.152 0.000 0.975 96 Y HN 0.030 nan 8.280 nan 0.000 0.498 97 F N 0.739 120.768 119.950 0.132 0.000 2.509 97 F HA 0.108 4.635 4.527 -0.000 0.000 0.350 97 F C 1.281 177.089 175.800 0.012 0.000 1.220 97 F CA -0.555 57.459 58.000 0.024 0.000 1.151 97 F CB -0.115 38.937 39.000 0.087 0.000 1.379 97 F HN 0.180 nan 8.300 nan 0.000 0.610 98 C N -0.996 118.345 119.300 0.068 0.000 2.446 98 C HA -0.167 4.292 4.460 -0.000 0.000 0.277 98 C C 2.738 177.782 174.990 0.090 0.000 1.275 98 C CA 1.125 60.196 59.018 0.088 0.000 1.727 98 C CB -1.580 26.218 27.740 0.098 0.000 2.010 98 C HN 0.832 nan 8.230 nan 0.000 0.486 99 T N 0.650 115.274 114.554 0.117 0.000 3.026 99 T HA -0.113 4.237 4.350 -0.000 0.000 0.271 99 T C 1.639 176.380 174.700 0.069 0.000 1.149 99 T CA 1.494 63.657 62.100 0.104 0.000 1.088 99 T CB -0.439 68.501 68.868 0.120 0.000 0.857 99 T HN 0.660 nan 8.240 nan 0.000 0.551 100 A N -0.162 122.698 122.820 0.066 0.000 2.016 100 A HA 0.180 4.500 4.320 -0.000 0.000 0.217 100 A C 2.453 180.020 177.584 -0.028 0.000 1.162 100 A CA 0.943 52.996 52.037 0.027 0.000 0.662 100 A CB -0.637 18.392 19.000 0.049 0.000 0.812 100 A HN 0.705 nan 8.150 nan 0.000 0.450 101 C N -1.855 117.388 119.300 -0.095 0.000 2.735 101 C HA 0.310 4.770 4.460 -0.000 0.000 0.444 101 C C 0.465 175.310 174.990 -0.243 0.000 1.331 101 C CA -0.637 58.256 59.018 -0.209 0.000 2.225 101 C CB -0.618 26.917 27.740 -0.343 0.000 2.917 101 C HN 0.526 nan 8.230 nan 0.000 0.567 102 H N 0.855 119.935 119.070 0.017 0.000 2.517 102 H HA 0.571 5.127 4.556 -0.000 0.000 0.317 102 H C -0.574 174.744 175.328 -0.017 0.000 1.080 102 H CA 0.244 56.284 56.048 -0.013 0.000 1.301 102 H CB 1.177 30.917 29.762 -0.037 0.000 1.425 102 H HN 0.016 nan 8.280 nan 0.000 0.471 103 V N 6.585 126.556 119.914 0.096 0.000 2.555 103 V HA 0.284 4.404 4.120 -0.000 0.000 0.302 103 V C -1.889 174.207 176.094 0.004 0.000 1.038 103 V CA -1.667 60.656 62.300 0.037 0.000 0.887 103 V CB 2.663 34.498 31.823 0.019 0.000 0.991 103 V HN 0.679 nan 8.190 nan 0.000 0.434 104 P HA 0.401 nan 4.420 nan 0.000 0.282 104 P C -1.426 175.859 177.300 -0.026 0.000 1.287 104 P CA -0.566 62.511 63.100 -0.039 0.000 0.792 104 P CB 1.395 33.075 31.700 -0.033 0.000 1.163 105 Q N -1.075 118.707 119.800 -0.030 0.000 2.416 105 Q HA 0.483 4.823 4.340 -0.000 0.000 0.281 105 Q C -0.346 175.645 176.000 -0.015 0.000 1.067 105 Q CA -0.672 55.119 55.803 -0.019 0.000 0.809 105 Q CB 2.370 31.096 28.738 -0.020 0.000 1.418 105 Q HN 0.537 nan 8.270 nan 0.000 0.411 106 T N -1.857 112.691 114.554 -0.010 0.000 2.927 106 T HA 0.375 4.725 4.350 -0.000 0.000 0.286 106 T C -0.173 174.524 174.700 -0.005 0.000 1.040 106 T CA -0.877 61.218 62.100 -0.008 0.000 1.010 106 T CB 1.054 69.918 68.868 -0.006 0.000 1.177 106 T HN 0.584 nan 8.240 nan 0.000 0.546 107 N N 0.604 119.302 118.700 -0.004 0.000 2.448 107 N HA 0.475 5.215 4.740 -0.000 0.000 0.250 107 N C -0.864 174.646 175.510 -0.001 0.000 1.136 107 N CA -0.418 52.631 53.050 -0.002 0.000 0.953 107 N CB -0.159 38.327 38.487 -0.001 0.000 1.251 107 N HN 0.970 nan 8.380 nan 0.000 0.502 108 A N 2.963 125.783 122.820 0.000 0.000 2.427 108 A HA 0.376 4.696 4.320 -0.000 0.000 0.298 108 A C -0.725 176.861 177.584 0.003 0.000 1.036 108 A CA -0.768 51.270 52.037 0.001 0.000 0.701 108 A CB 1.223 20.223 19.000 0.000 0.000 1.250 108 A HN 0.649 nan 8.150 nan 0.000 0.412 109 Q N 2.111 121.913 119.800 0.004 0.000 2.294 109 Q HA 0.328 4.668 4.340 -0.000 0.000 0.257 109 Q C -2.218 173.786 176.000 0.007 0.000 0.955 109 Q CA -1.648 54.158 55.803 0.006 0.000 0.936 109 Q CB 0.694 29.436 28.738 0.006 0.000 1.188 109 Q HN 0.458 nan 8.270 nan 0.000 0.420 110 P HA -0.073 nan 4.420 nan 0.000 0.262 110 P C -0.011 177.296 177.300 0.010 0.000 1.182 110 P CA 0.383 63.489 63.100 0.011 0.000 0.761 110 P CB 0.523 32.232 31.700 0.015 0.000 0.795 111 L N 1.772 123.000 121.223 0.009 0.000 2.551 111 L HA 0.074 4.414 4.340 -0.000 0.000 0.228 111 L C 0.715 177.591 176.870 0.010 0.000 1.153 111 L CA 0.561 55.406 54.840 0.008 0.000 0.851 111 L CB -0.171 41.892 42.059 0.007 0.000 0.959 111 L HN 0.162 nan 8.230 nan 0.000 0.451 112 V N -1.090 118.831 119.914 0.013 0.000 2.950 112 V HA 0.153 4.273 4.120 -0.000 0.000 0.295 112 V C -0.177 175.930 176.094 0.021 0.000 1.297 112 V CA -0.880 61.430 62.300 0.016 0.000 0.962 112 V CB 2.500 34.332 31.823 0.015 0.000 1.081 112 V HN 0.241 nan 8.190 nan 0.000 0.432 113 T N 1.206 115.774 114.554 0.024 0.000 2.918 113 T HA 0.275 4.625 4.350 -0.000 0.000 0.302 113 T C -0.090 174.635 174.700 0.042 0.000 1.045 113 T CA -0.307 61.812 62.100 0.032 0.000 1.114 113 T CB 0.734 69.619 68.868 0.029 0.000 0.965 113 T HN 0.602 nan 8.240 nan 0.000 0.540 114 N N 1.547 120.282 118.700 0.058 0.000 2.444 114 N HA 0.134 4.873 4.740 -0.000 0.000 0.262 114 N C -0.250 175.325 175.510 0.109 0.000 0.974 114 N CA -0.453 52.646 53.050 0.082 0.000 0.933 114 N CB 1.399 39.940 38.487 0.091 0.000 1.137 114 N HN 0.713 nan 8.380 nan 0.000 0.498 115 E N 2.831 123.089 120.200 0.096 0.000 2.303 115 E HA 0.018 4.368 4.350 -0.000 0.000 0.211 115 E C -0.318 176.346 176.600 0.107 0.000 1.223 115 E CA -0.306 56.141 56.400 0.079 0.000 1.344 115 E CB -0.251 29.475 29.700 0.044 0.000 1.299 115 E HN 0.401 nan 8.360 nan 0.000 0.441 116 F N 2.473 122.437 119.950 0.024 0.000 2.529 116 F HA 0.089 4.616 4.527 -0.000 0.000 0.365 116 F C 0.285 176.106 175.800 0.034 0.000 1.102 116 F CA -0.635 57.384 58.000 0.031 0.000 1.271 116 F CB 0.491 39.521 39.000 0.049 0.000 1.120 116 F HN -0.126 nan 8.300 nan 0.000 0.579 117 R N 4.110 124.144 120.500 -0.777 0.000 2.668 117 R HA 0.238 4.578 4.340 -0.000 0.000 0.279 117 R C -1.106 174.670 176.300 -0.874 0.000 0.976 117 R CA -0.986 54.733 56.100 -0.635 0.000 0.978 117 R CB 1.061 31.179 30.300 -0.303 0.000 1.133 117 R HN 0.701 nan 8.270 nan 0.000 0.484 118 D N 1.147 121.277 120.400 -0.450 0.000 2.341 118 D HA 0.057 4.697 4.640 -0.000 0.000 0.245 118 D C 1.519 177.732 176.300 -0.145 0.000 1.106 118 D CA -0.242 53.609 54.000 -0.248 0.000 0.905 118 D CB 0.929 41.666 40.800 -0.105 0.000 1.202 118 D HN 0.426 nan 8.370 nan 0.000 0.426 119 M N 1.620 121.194 119.600 -0.044 0.000 2.080 119 M HA -0.087 4.393 4.480 -0.000 0.000 0.260 119 M C 0.255 176.543 176.300 -0.021 0.000 1.068 119 M CA 1.198 56.488 55.300 -0.017 0.000 1.109 119 M CB -0.652 31.970 32.600 0.037 0.000 1.342 119 M HN 0.212 nan 8.290 nan 0.000 0.405 120 L N 1.481 122.698 121.223 -0.010 0.000 2.312 120 L HA 0.304 4.644 4.340 -0.000 0.000 0.281 120 L C 0.499 177.354 176.870 -0.024 0.000 1.070 120 L CA -0.207 54.626 54.840 -0.011 0.000 0.805 120 L CB 0.978 43.037 42.059 0.000 0.000 1.174 120 L HN 0.510 nan 8.230 nan 0.000 0.434 121 T N 0.414 114.952 114.554 -0.026 0.000 3.389 121 T HA -0.196 4.154 4.350 -0.000 0.000 0.422 121 T C 0.016 174.685 174.700 -0.051 0.000 0.767 121 T CA -0.091 61.991 62.100 -0.031 0.000 2.199 121 T CB -2.094 66.759 68.868 -0.024 0.000 1.700 121 T HN 0.484 nan 8.240 nan 0.000 0.698 122 L N 1.651 122.840 121.223 -0.058 0.000 5.009 122 L HA 0.111 4.451 4.340 -0.000 0.000 0.250 122 L C 1.541 178.360 176.870 -0.085 0.000 1.560 122 L CA 0.649 55.438 54.840 -0.085 0.000 0.930 122 L CB -0.506 41.510 42.059 -0.071 0.000 1.457 122 L HN 0.704 nan 8.230 nan 0.000 0.414 123 M N 1.316 120.867 119.600 -0.082 0.000 2.318 123 M HA 0.426 4.906 4.480 -0.000 0.000 0.347 123 M C -2.394 173.853 176.300 -0.089 0.000 1.175 123 M CA -1.725 53.536 55.300 -0.065 0.000 1.075 123 M CB 1.696 34.271 32.600 -0.042 0.000 1.614 123 M HN -0.137 nan 8.290 nan 0.000 0.456 124 P HA 0.010 nan 4.420 nan 0.000 0.261 124 P C -0.988 176.287 177.300 -0.041 0.000 1.183 124 P CA 0.237 63.302 63.100 -0.059 0.000 0.761 124 P CB 0.233 31.924 31.700 -0.015 0.000 0.785 125 A N 3.734 126.525 122.820 -0.048 0.000 2.565 125 A HA 0.366 4.686 4.320 -0.000 0.000 0.237 125 A C 0.554 178.174 177.584 0.060 0.000 1.053 125 A CA 0.688 52.740 52.037 0.026 0.000 0.755 125 A CB -0.379 18.714 19.000 0.154 0.000 0.980 125 A HN 0.539 nan 8.150 nan 0.000 0.506 126 S N 2.031 117.758 115.700 0.046 0.000 2.668 126 S HA 0.464 4.934 4.470 -0.000 0.000 0.277 126 S C -0.017 174.603 174.600 0.033 0.000 1.170 126 S CA -0.817 57.406 58.200 0.038 0.000 0.994 126 S CB 1.194 64.407 63.200 0.022 0.000 1.051 126 S HN 0.684 nan 8.310 nan 0.000 0.484 127 N N 2.644 121.363 118.700 0.032 0.000 2.513 127 N HA 0.404 5.144 4.740 -0.000 0.000 0.196 127 N C 0.761 176.277 175.510 0.010 0.000 1.041 127 N CA 1.160 54.222 53.050 0.020 0.000 0.916 127 N CB -0.094 38.404 38.487 0.017 0.000 1.172 127 N HN 1.050 nan 8.380 nan 0.000 0.444 128 E N 0.000 120.206 120.200 0.010 0.000 2.725 128 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 128 E CA 0.000 nan 56.400 nan 0.000 0.976 128 E CB 0.000 nan 29.700 nan 0.000 0.812 128 E HN 0.000 nan 8.360 nan 0.000 0.440