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_L 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 2.029 124.850 122.820 0.002 0.000 2.548 3 A HA 0.932 5.252 4.320 -0.000 0.000 0.262 3 A C -2.499 175.086 177.584 0.002 0.000 1.271 3 A CA -1.404 50.634 52.037 0.002 0.000 0.839 3 A CB 0.228 19.229 19.000 0.001 0.000 1.381 3 A HN 0.364 nan 8.150 nan 0.000 0.468 4 P HA -0.104 nan 4.420 nan 0.000 0.243 4 P C -0.637 176.664 177.300 0.002 0.000 1.107 4 P CA 0.152 63.253 63.100 0.002 0.000 0.848 4 P CB -0.214 31.487 31.700 0.001 0.000 0.771 5 R N 3.298 123.800 120.500 0.003 0.000 4.509 5 R HA -0.160 4.180 4.340 -0.000 0.000 0.132 5 R C 1.473 177.775 176.300 0.002 0.000 0.287 5 R CA 0.379 56.481 56.100 0.003 0.000 0.855 5 R CB -1.021 29.282 30.300 0.003 0.000 1.022 5 R HN 0.570 nan 8.270 nan 0.000 0.241 6 L N 1.223 122.447 121.223 0.002 0.000 2.651 6 L HA -0.173 4.167 4.340 -0.000 0.000 0.236 6 L C 1.846 178.717 176.870 0.001 0.000 1.173 6 L CA 1.591 56.432 54.840 0.001 0.000 0.843 6 L CB -0.857 41.203 42.059 0.001 0.000 0.964 6 L HN 0.558 nan 8.230 nan 0.000 0.454 7 T N -3.945 110.610 114.554 0.002 0.000 2.983 7 T HA 0.087 4.437 4.350 -0.000 0.000 0.250 7 T C 1.751 176.452 174.700 0.002 0.000 1.037 7 T CA 0.735 62.837 62.100 0.003 0.000 1.142 7 T CB 0.012 68.882 68.868 0.004 0.000 0.876 7 T HN 0.352 nan 8.240 nan 0.000 0.455 8 G N 0.614 109.416 108.800 0.003 0.000 2.848 8 G HA2 0.512 4.472 3.960 -0.000 0.000 0.213 8 G HA3 0.512 4.472 3.960 -0.000 0.000 0.213 8 G C 0.441 175.342 174.900 0.002 0.000 1.101 8 G CA 0.114 45.215 45.100 0.002 0.000 0.778 8 G HN 1.043 nan 8.290 nan 0.000 0.536 9 A N 0.707 123.528 122.820 0.002 0.000 1.574 9 A HA -0.078 4.242 4.320 -0.000 0.000 0.304 9 A C -0.027 177.558 177.584 0.001 0.000 0.927 9 A CA 0.544 52.582 52.037 0.001 0.000 0.514 9 A CB -1.332 17.668 19.000 0.001 0.000 1.812 9 A HN 0.429 nan 8.150 nan 0.000 0.245 10 D N 1.691 122.092 120.400 0.001 0.000 2.472 10 D HA 0.457 5.097 4.640 -0.000 0.000 0.237 10 D C 1.400 177.701 176.300 0.001 0.000 1.141 10 D CA 1.271 55.272 54.000 0.001 0.000 0.875 10 D CB 0.440 41.241 40.800 0.001 0.000 1.192 10 D HN 1.881 nan 8.370 nan 0.000 0.450 11 R N 3.323 123.824 120.500 0.001 0.000 1.545 11 R HA -0.120 4.220 4.340 -0.000 0.000 0.183 11 R C -1.790 174.511 176.300 0.001 0.000 0.533 11 R CA 0.635 56.736 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 -0.228 nan 4.420 nan 0.000 0.267 12 P C 0.813 178.114 177.300 0.001 0.000 1.145 12 P CA 1.410 64.510 63.100 0.001 0.000 0.753 12 P CB 0.137 31.837 31.700 0.001 0.000 0.748 13 M N -0.962 118.638 119.600 0.000 0.000 2.901 13 M HA -0.294 4.186 4.480 -0.000 0.000 0.182 13 M C 1.585 177.885 176.300 0.000 0.000 0.641 13 M CA 1.524 56.824 55.300 0.000 0.000 0.689 13 M CB -2.504 30.096 32.600 0.000 0.000 2.484 13 M HN 0.477 nan 8.290 nan 0.000 0.302 14 S N 1.264 116.964 115.700 0.000 0.000 2.359 14 S HA -0.141 4.329 4.470 -0.000 0.000 0.223 14 S C 0.597 175.197 174.600 0.000 0.000 1.039 14 S CA 2.526 60.726 58.200 0.001 0.000 1.042 14 S CB 0.107 63.307 63.200 0.001 0.000 0.915 14 S HN 0.728 nan 8.310 nan 0.000 0.439 15 E N -1.479 118.722 120.200 0.000 0.000 5.283 15 E HA 0.096 4.446 4.350 -0.000 0.000 0.356 15 E C -1.819 174.781 176.600 0.001 0.000 1.060 15 E CA -0.212 56.188 56.400 0.000 0.000 0.937 15 E CB -0.752 28.949 29.700 0.000 0.000 1.033 15 E HN 0.132 nan 8.360 nan 0.000 0.636 16 V N 2.547 122.461 119.914 0.001 0.000 2.680 16 V HA 0.935 5.055 4.120 -0.000 0.000 0.309 16 V C 0.411 176.506 176.094 0.001 0.000 1.052 16 V CA -0.326 61.975 62.300 0.001 0.000 0.908 16 V CB 1.794 33.617 31.823 0.001 0.000 1.001 16 V HN 0.882 nan 8.190 nan 0.000 0.431 17 A N 2.696 125.517 122.820 0.001 0.000 2.331 17 A HA 0.806 5.126 4.320 -0.000 0.000 0.283 17 A C 0.314 177.898 177.584 0.000 0.000 1.142 17 A CA -0.067 51.971 52.037 0.000 0.000 0.812 17 A CB 0.664 19.664 19.000 0.001 0.000 1.074 17 A HN 1.413 nan 8.150 nan 0.000 0.497 18 A N 4.447 127.267 122.820 0.000 0.000 2.252 18 A HA 0.641 4.961 4.320 -0.000 0.000 0.309 18 A C -2.038 175.546 177.584 0.000 0.000 1.285 18 A CA -1.316 50.721 52.037 0.000 0.000 0.900 18 A CB -0.588 18.412 19.000 0.000 0.000 1.157 18 A HN 0.716 nan 8.150 nan 0.000 0.536 19 P HA 0.216 nan 4.420 nan 0.000 0.269 19 P C -2.250 175.050 177.300 -0.000 0.000 1.211 19 P CA -0.445 62.655 63.100 0.000 0.000 0.781 19 P CB -0.051 31.649 31.700 0.000 0.000 0.877 20 P HA 0.143 nan 4.420 nan 0.000 0.278 20 P C -0.377 176.922 177.300 -0.001 0.000 1.238 20 P CA -0.292 62.808 63.100 -0.001 0.000 0.794 20 P CB 0.599 32.298 31.700 -0.001 0.000 0.955 21 L N 3.372 124.594 121.223 -0.002 0.000 2.653 21 L HA -0.026 4.314 4.340 -0.000 0.000 0.288 21 L C -1.603 175.265 176.870 -0.003 0.000 1.243 21 L CA -0.824 54.015 54.840 -0.002 0.000 0.906 21 L CB -0.893 41.165 42.059 -0.003 0.000 1.154 21 L HN 0.340 nan 8.230 nan 0.000 0.498 22 P HA 0.200 nan 4.420 nan 0.000 0.281 22 P C -1.193 176.105 177.300 -0.004 0.000 1.249 22 P CA -0.760 62.338 63.100 -0.003 0.000 0.810 22 P CB 0.698 32.396 31.700 -0.002 0.000 1.008 23 E N -0.081 120.116 120.200 -0.004 0.000 2.216 23 E HA 0.368 4.718 4.350 -0.000 0.000 0.279 23 E C -0.648 175.948 176.600 -0.006 0.000 0.997 23 E CA -0.840 55.556 56.400 -0.006 0.000 0.817 23 E CB 0.337 30.034 29.700 -0.005 0.000 1.096 23 E HN 0.213 nan 8.360 nan 0.000 0.393 24 T N 2.950 117.499 114.554 -0.009 0.000 2.906 24 T HA 0.077 4.427 4.350 -0.000 0.000 0.320 24 T C 0.497 175.193 174.700 -0.007 0.000 1.088 24 T CA 0.032 62.126 62.100 -0.010 0.000 1.120 24 T CB 0.181 69.041 68.868 -0.014 0.000 1.000 24 T HN 0.395 nan 8.240 nan 0.000 0.550 25 I N 2.796 123.362 120.570 -0.007 0.000 2.291 25 I HA 0.140 4.310 4.170 -0.000 0.000 0.290 25 I C 1.036 177.156 176.117 0.004 0.000 1.050 25 I CA -0.280 61.018 61.300 -0.003 0.000 1.245 25 I CB 1.048 39.045 38.000 -0.006 0.000 1.405 25 I HN 0.726 nan 8.210 nan 0.000 0.478 26 T N 2.019 116.580 114.554 0.011 0.000 3.060 26 T HA -0.018 4.332 4.350 -0.000 0.000 0.249 26 T C 0.469 175.190 174.700 0.036 0.000 1.079 26 T CA -0.131 61.986 62.100 0.027 0.000 1.013 26 T CB -0.424 68.453 68.868 0.016 0.000 0.975 26 T HN 0.724 nan 8.240 nan 0.000 0.518 27 D N 2.438 122.851 120.400 0.022 0.000 2.368 27 D HA -0.065 4.575 4.640 -0.000 0.000 0.268 27 D C 0.184 176.502 176.300 0.030 0.000 1.298 27 D CA -0.054 53.959 54.000 0.021 0.000 0.938 27 D CB 0.188 40.995 40.800 0.012 0.000 1.101 27 D HN 0.075 nan 8.370 nan 0.000 0.509 28 D N 3.593 124.019 120.400 0.044 0.000 2.489 28 D HA -0.072 4.568 4.640 -0.000 0.000 0.264 28 D C -0.003 176.322 176.300 0.041 0.000 1.294 28 D CA 0.425 54.462 54.000 0.062 0.000 0.938 28 D CB -0.030 40.813 40.800 0.071 0.000 0.985 28 D HN 0.459 nan 8.370 nan 0.000 0.492 29 R N 0.850 121.364 120.500 0.023 0.000 2.202 29 R HA 0.275 4.615 4.340 -0.000 0.000 0.334 29 R C 0.378 176.681 176.300 0.004 0.000 1.036 29 R CA -0.559 55.548 56.100 0.013 0.000 0.878 29 R CB 1.211 31.516 30.300 0.008 0.000 1.067 29 R HN -0.038 nan 8.270 nan 0.000 0.457 30 R N 1.229 121.731 120.500 0.004 0.000 2.756 30 R HA -0.035 4.305 4.340 -0.000 0.000 0.264 30 R C 0.904 177.198 176.300 -0.010 0.000 1.026 30 R CA -0.120 55.976 56.100 -0.007 0.000 1.121 30 R CB 0.500 30.799 30.300 -0.002 0.000 0.999 30 R HN 0.411 nan 8.270 nan 0.000 0.449 31 V N 0.814 120.718 119.914 -0.017 0.000 2.672 31 V HA 0.220 4.340 4.120 -0.000 0.000 0.242 31 V C 0.754 176.842 176.094 -0.010 0.000 1.059 31 V CA 0.970 63.262 62.300 -0.013 0.000 1.081 31 V CB -0.146 31.667 31.823 -0.017 0.000 0.752 31 V HN 1.102 nan 8.190 nan 0.000 0.472 32 G N 1.240 110.032 108.800 -0.015 0.000 3.434 32 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.686 32 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.686 32 G C -0.662 174.226 174.900 -0.020 0.000 1.099 32 G CA -0.647 44.446 45.100 -0.012 0.000 0.931 32 G HN 0.469 nan 8.290 nan 0.000 0.520 33 R N 1.675 122.153 120.500 -0.035 0.000 2.843 33 R HA 0.704 5.044 4.340 -0.000 0.000 0.232 33 R C 1.133 177.409 176.300 -0.040 0.000 1.305 33 R CA -0.934 55.120 56.100 -0.076 0.000 1.096 33 R CB 0.779 30.987 30.300 -0.153 0.000 1.455 33 R HN 0.377 nan 8.270 nan 0.000 0.520 34 N N -0.822 117.840 118.700 -0.064 0.000 2.407 34 N HA 0.077 4.817 4.740 -0.000 0.000 0.182 34 N C -0.661 174.969 175.510 0.201 0.000 1.079 34 N CA 0.528 53.643 53.050 0.108 0.000 0.882 34 N CB 0.580 39.269 38.487 0.336 0.000 1.106 34 N HN 0.468 nan 8.380 nan 0.000 0.461 35 Y N -0.471 119.895 120.300 0.111 0.000 2.581 35 Y HA 0.676 5.226 4.550 -0.000 0.000 0.345 35 Y C -2.773 173.163 175.900 0.060 0.000 1.036 35 Y CA -2.669 55.483 58.100 0.087 0.000 1.042 35 Y CB 0.069 38.595 38.460 0.110 0.000 1.289 35 Y HN -0.211 nan 8.280 nan 0.000 0.471 36 P HA -0.004 nan 4.420 nan 0.000 0.278 36 P C -0.148 177.236 177.300 0.139 0.000 1.270 36 P CA 0.283 63.448 63.100 0.109 0.000 0.800 36 P CB 0.365 32.127 31.700 0.104 0.000 1.142 37 E N -3.028 117.229 120.200 0.094 0.000 3.049 37 E HA -0.306 4.044 4.350 -0.000 0.000 0.272 37 E C 0.245 176.892 176.600 0.078 0.000 1.051 37 E CA 0.832 57.292 56.400 0.100 0.000 0.813 37 E CB -1.021 28.759 29.700 0.132 0.000 1.409 37 E HN 0.534 nan 8.360 nan 0.000 0.454 38 Q N 1.276 121.008 119.800 -0.113 0.000 2.322 38 Q HA 0.224 4.564 4.340 -0.000 0.000 0.256 38 Q C -2.311 173.608 176.000 -0.134 0.000 0.960 38 Q CA -2.040 53.566 55.803 -0.329 0.000 0.934 38 Q CB 0.960 29.160 28.738 -0.898 0.000 1.200 38 Q HN -0.148 nan 8.270 nan 0.000 0.435 39 P HA 0.065 nan 4.420 nan 0.000 0.261 39 P C -2.480 174.864 177.300 0.072 0.000 1.203 39 P CA -0.770 62.327 63.100 -0.004 0.000 0.767 39 P CB 0.133 31.764 31.700 -0.114 0.000 0.785 40 P HA -0.004 nan 4.420 nan 0.000 0.266 40 P C 0.187 177.546 177.300 0.099 0.000 1.193 40 P CA 0.143 63.288 63.100 0.075 0.000 0.770 40 P CB 0.361 32.070 31.700 0.015 0.000 0.836 41 V N 3.901 123.818 119.914 0.006 0.000 2.785 41 V HA 0.182 4.302 4.120 -0.000 0.000 0.300 41 V C 0.712 176.754 176.094 -0.087 0.000 1.062 41 V CA -0.466 61.825 62.300 -0.014 0.000 1.029 41 V CB 0.838 32.645 31.823 -0.027 0.000 1.024 41 V HN 0.345 nan 8.190 nan 0.000 0.477 42 I N 7.117 127.615 120.570 -0.119 0.000 2.363 42 I HA 0.204 4.374 4.170 -0.000 0.000 0.292 42 I C -1.176 174.790 176.117 -0.251 0.000 1.075 42 I CA -1.198 59.938 61.300 -0.273 0.000 1.333 42 I CB 1.268 39.095 38.000 -0.288 0.000 1.415 42 I HN 0.553 nan 8.210 nan 0.000 0.502 43 P HA -0.037 nan 4.420 nan 0.000 0.245 43 P C -0.233 177.047 177.300 -0.032 0.000 1.212 43 P CA 0.884 63.919 63.100 -0.108 0.000 0.774 43 P CB -0.027 31.644 31.700 -0.048 0.000 0.999 44 H N -2.338 116.741 119.070 0.015 0.000 2.995 44 H HA 0.654 5.210 4.556 -0.000 0.000 0.305 44 H C -0.228 175.091 175.328 -0.016 0.000 1.510 44 H CA -1.123 54.933 56.048 0.014 0.000 1.376 44 H CB -0.121 29.672 29.762 0.052 0.000 1.918 44 H HN -0.258 nan 8.280 nan 0.000 0.709 45 S N -1.386 114.447 115.700 0.223 0.000 2.632 45 S HA 0.351 4.821 4.470 -0.000 0.000 0.271 45 S C 0.624 175.198 174.600 -0.043 0.000 1.260 45 S CA -0.586 57.631 58.200 0.028 0.000 1.010 45 S CB 0.026 63.169 63.200 -0.094 0.000 0.965 45 S HN 0.585 nan 8.310 nan 0.000 0.534 46 I N 0.923 121.397 120.570 -0.160 0.000 3.366 46 I HA 0.096 4.266 4.170 -0.000 0.000 0.267 46 I C 1.728 177.595 176.117 -0.415 0.000 1.149 46 I CA -0.051 61.118 61.300 -0.218 0.000 1.436 46 I CB -0.483 37.507 38.000 -0.016 0.000 1.379 46 I HN 0.610 nan 8.210 nan 0.000 0.460 47 E N 0.858 120.923 120.200 -0.226 0.000 3.620 47 E HA -0.361 3.989 4.350 -0.000 0.000 0.492 47 E C 1.648 178.182 176.600 -0.112 0.000 1.638 47 E CA 2.261 58.564 56.400 -0.162 0.000 1.200 47 E CB -1.584 28.017 29.700 -0.165 0.000 1.103 47 E HN 0.551 nan 8.360 nan 0.000 0.359 48 G N 0.198 108.918 108.800 -0.133 0.000 2.679 48 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.212 48 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.212 48 G C 0.474 175.492 174.900 0.196 0.000 1.137 48 G CA 0.102 45.218 45.100 0.026 0.000 0.787 48 G HN 0.292 nan 8.290 nan 0.000 0.534 49 Y N 0.719 121.027 120.300 0.014 0.000 2.569 49 Y HA 0.115 4.665 4.550 -0.000 0.000 0.332 49 Y C 0.930 176.837 175.900 0.012 0.000 1.120 49 Y CA -0.659 57.447 58.100 0.008 0.000 1.416 49 Y CB 0.481 38.950 38.460 0.016 0.000 1.210 49 Y HN 0.098 nan 8.280 nan 0.000 0.528 50 Q N 4.701 124.592 119.800 0.153 0.000 2.256 50 Q HA 0.518 4.858 4.340 -0.000 0.000 0.257 50 Q C -1.710 174.306 176.000 0.027 0.000 0.936 50 Q CA -0.741 55.115 55.803 0.089 0.000 0.903 50 Q CB 1.073 29.853 28.738 0.070 0.000 1.263 50 Q HN 0.720 nan 8.270 nan 0.000 0.440 51 L N 3.889 125.139 121.223 0.044 0.000 2.377 51 L HA 0.489 4.829 4.340 -0.000 0.000 0.270 51 L C -0.747 176.190 176.870 0.111 0.000 0.991 51 L CA -0.361 54.437 54.840 -0.070 0.000 0.851 51 L CB 1.502 43.518 42.059 -0.073 0.000 1.218 51 L HN 0.841 nan 8.230 nan 0.000 0.420 52 S N 0.788 116.551 115.700 0.105 0.000 2.776 52 S HA 0.447 4.917 4.470 -0.000 0.000 0.292 52 S C 0.796 175.561 174.600 0.275 0.000 1.187 52 S CA -0.577 57.777 58.200 0.257 0.000 0.834 52 S CB 1.419 64.721 63.200 0.170 0.000 1.199 52 S HN 0.109 nan 8.310 nan 0.000 0.514 53 V N 1.002 121.051 119.914 0.225 0.000 2.594 53 V HA -0.077 4.043 4.120 -0.000 0.000 0.253 53 V C 1.581 177.720 176.094 0.076 0.000 1.069 53 V CA 1.758 64.133 62.300 0.126 0.000 1.082 53 V CB -1.249 30.627 31.823 0.087 0.000 0.680 53 V HN 0.797 nan 8.190 nan 0.000 0.469 54 N N 0.243 118.999 118.700 0.094 0.000 2.322 54 N HA 0.418 5.158 4.740 -0.000 0.000 0.181 54 N C 0.449 176.002 175.510 0.072 0.000 1.088 54 N CA 0.974 54.062 53.050 0.064 0.000 0.885 54 N CB 1.268 39.783 38.487 0.048 0.000 1.013 54 N HN 0.584 nan 8.380 nan 0.000 0.472 55 A N 0.313 123.191 122.820 0.096 0.000 2.606 55 A HA 0.512 4.832 4.320 -0.000 0.000 0.293 55 A C -1.494 176.089 177.584 -0.002 0.000 1.082 55 A CA -0.696 51.374 52.037 0.054 0.000 0.685 55 A CB 1.620 20.631 19.000 0.018 0.000 1.284 55 A HN 0.038 nan 8.150 nan 0.000 0.408 56 N N 0.424 119.071 118.700 -0.089 0.000 2.640 56 N HA 0.148 4.888 4.740 -0.000 0.000 0.262 56 N C 0.478 175.869 175.510 -0.198 0.000 1.174 56 N CA -0.421 52.466 53.050 -0.272 0.000 0.791 56 N CB 1.537 39.718 38.487 -0.510 0.000 1.279 56 N HN 0.692 nan 8.380 nan 0.000 0.535 57 R N 1.948 122.337 120.500 -0.185 0.000 2.103 57 R HA -0.105 4.235 4.340 -0.000 0.000 0.242 57 R C 1.639 177.772 176.300 -0.278 0.000 1.142 57 R CA 2.376 58.322 56.100 -0.257 0.000 0.960 57 R CB -0.912 29.175 30.300 -0.356 0.000 0.858 57 R HN 0.715 nan 8.270 nan 0.000 0.439 58 C N -0.266 118.914 119.300 -0.201 0.000 2.429 58 C HA -0.005 4.455 4.460 -0.000 0.000 0.277 58 C C 2.432 177.405 174.990 -0.029 0.000 1.262 58 C CA 0.262 59.236 59.018 -0.073 0.000 1.733 58 C CB -1.284 26.435 27.740 -0.035 0.000 2.010 58 C HN 0.432 nan 8.230 nan 0.000 0.483 59 L N 1.144 122.315 121.223 -0.086 0.000 2.642 59 L HA -0.098 4.242 4.340 -0.000 0.000 0.236 59 L C 2.545 179.387 176.870 -0.047 0.000 1.169 59 L CA 0.998 55.813 54.840 -0.041 0.000 0.851 59 L CB -0.673 41.354 42.059 -0.054 0.000 0.968 59 L HN 0.516 nan 8.230 nan 0.000 0.453 60 E N -1.222 118.924 120.200 -0.090 0.000 2.230 60 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 60 E C 1.926 178.454 176.600 -0.119 0.000 0.987 60 E CA 0.875 57.213 56.400 -0.103 0.000 0.841 60 E CB 0.197 29.812 29.700 -0.141 0.000 0.783 60 E HN 0.552 nan 8.360 nan 0.000 0.481 61 C N -0.512 118.700 119.300 -0.147 0.000 2.628 61 C HA 0.113 4.573 4.460 -0.000 0.000 0.393 61 C C 0.967 175.761 174.990 -0.326 0.000 1.328 61 C CA -0.313 58.557 59.018 -0.247 0.000 2.079 61 C CB -0.145 27.398 27.740 -0.327 0.000 2.663 61 C HN 0.325 nan 8.230 nan 0.000 0.557 62 H N 3.051 122.079 119.070 -0.070 0.000 2.914 62 H HA 0.350 4.906 4.556 -0.000 0.000 0.264 62 H C 0.156 175.472 175.328 -0.020 0.000 1.433 62 H CA 0.469 56.484 56.048 -0.055 0.000 1.342 62 H CB -0.032 29.683 29.762 -0.078 0.000 1.582 62 H HN 0.647 nan 8.280 nan 0.000 0.525 63 R N 0.976 121.503 120.500 0.044 0.000 2.810 63 R HA 0.627 4.967 4.340 -0.000 0.000 0.266 63 R C -0.942 175.403 176.300 0.075 0.000 1.061 63 R CA -1.142 55.017 56.100 0.098 0.000 0.943 63 R CB 2.198 32.530 30.300 0.054 0.000 1.237 63 R HN 0.156 nan 8.270 nan 0.000 0.459 64 R N -0.024 120.559 120.500 0.138 0.000 2.599 64 R HA 0.389 4.729 4.340 -0.000 0.000 0.295 64 R C -0.793 175.410 176.300 -0.163 0.000 0.963 64 R CA -0.588 55.495 56.100 -0.027 0.000 0.883 64 R CB 2.026 32.336 30.300 0.017 0.000 1.171 64 R HN 0.759 nan 8.270 nan 0.000 0.450 65 Q N 2.122 121.737 119.800 -0.309 0.000 2.230 65 Q HA 0.390 4.730 4.340 -0.000 0.000 0.253 65 Q C -0.997 174.698 176.000 -0.508 0.000 0.919 65 Q CA -0.043 55.608 55.803 -0.253 0.000 0.908 65 Q CB 0.916 29.571 28.738 -0.138 0.000 1.245 65 Q HN 0.747 nan 8.270 nan 0.000 0.437 66 Y N 0.232 120.556 120.300 0.040 0.000 2.560 66 Y HA 0.277 4.827 4.550 -0.000 0.000 0.101 66 Y C 1.866 177.781 175.900 0.024 0.000 0.908 66 Y CA 0.490 58.613 58.100 0.038 0.000 1.810 66 Y CB -0.018 38.475 38.460 0.055 0.000 1.135 66 Y HN 0.989 nan 8.280 nan 0.000 0.244 67 S N 0.893 116.727 115.700 0.222 0.000 3.262 67 S HA -0.196 4.274 4.470 -0.000 0.000 0.384 67 S C 1.181 175.828 174.600 0.079 0.000 0.928 67 S CA 1.231 59.501 58.200 0.116 0.000 1.224 67 S CB -1.980 61.267 63.200 0.079 0.000 0.875 67 S HN 1.846 nan 8.310 nan 0.000 0.462 68 G N -0.704 108.151 108.800 0.091 0.000 2.284 68 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.247 68 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.247 68 G C 0.083 175.001 174.900 0.030 0.000 1.012 68 G CA 0.214 45.348 45.100 0.057 0.000 0.618 68 G HN 0.973 nan 8.290 nan 0.000 0.521 69 L N 0.566 121.799 121.223 0.017 0.000 2.456 69 L HA 0.680 5.020 4.340 -0.000 0.000 0.257 69 L C 0.452 177.299 176.870 -0.038 0.000 1.162 69 L CA -1.091 53.743 54.840 -0.009 0.000 0.808 69 L CB 1.458 43.509 42.059 -0.013 0.000 1.136 69 L HN -0.034 nan 8.230 nan 0.000 0.466 70 V N 0.855 120.744 119.914 -0.042 0.000 2.444 70 V HA 0.803 4.923 4.120 -0.000 0.000 0.294 70 V C -0.043 176.014 176.094 -0.063 0.000 1.022 70 V CA -0.379 61.886 62.300 -0.059 0.000 0.850 70 V CB 1.147 32.946 31.823 -0.040 0.000 0.992 70 V HN 0.899 nan 8.190 nan 0.000 0.426 71 A N 3.576 126.345 122.820 -0.086 0.000 2.532 71 A HA 0.989 5.309 4.320 -0.000 0.000 0.290 71 A C -0.157 177.376 177.584 -0.084 0.000 1.143 71 A CA -0.390 51.600 52.037 -0.078 0.000 0.728 71 A CB 1.615 20.566 19.000 -0.082 0.000 1.317 71 A HN 1.380 nan 8.150 nan 0.000 0.414 72 A N 1.937 124.714 122.820 -0.071 0.000 2.409 72 A HA 0.611 4.931 4.320 -0.000 0.000 0.262 72 A C -2.019 175.520 177.584 -0.075 0.000 1.113 72 A CA -1.086 50.912 52.037 -0.065 0.000 0.790 72 A CB -0.652 18.316 19.000 -0.053 0.000 1.046 72 A HN 0.593 nan 8.150 nan 0.000 0.496 73 P HA 0.143 nan 4.420 nan 0.000 0.271 73 P C -0.115 177.162 177.300 -0.038 0.000 1.216 73 P CA 0.027 63.089 63.100 -0.065 0.000 0.771 73 P CB 0.848 32.511 31.700 -0.062 0.000 0.864 74 M N 1.925 121.513 119.600 -0.021 0.000 2.300 74 M HA 0.243 4.723 4.480 -0.000 0.000 0.313 74 M C 0.330 176.712 176.300 0.137 0.000 0.988 74 M CA 0.215 55.529 55.300 0.025 0.000 1.012 74 M CB -0.086 32.451 32.600 -0.105 0.000 1.586 74 M HN 0.330 nan 8.290 nan 0.000 0.562 75 I N -1.552 119.048 120.570 0.049 0.000 2.841 75 I HA 0.424 4.594 4.170 -0.000 0.000 0.298 75 I C 0.022 176.126 176.117 -0.022 0.000 1.304 75 I CA -1.030 60.252 61.300 -0.031 0.000 1.019 75 I CB 1.835 39.816 38.000 -0.032 0.000 1.282 75 I HN -0.031 nan 8.210 nan 0.000 0.432 76 S N 3.384 119.097 115.700 0.021 0.000 2.565 76 S HA 0.444 4.914 4.470 -0.000 0.000 0.276 76 S C 0.731 175.352 174.600 0.036 0.000 1.326 76 S CA -0.620 57.624 58.200 0.072 0.000 1.045 76 S CB 1.393 64.694 63.200 0.169 0.000 0.918 76 S HN 0.729 nan 8.310 nan 0.000 0.505 77 I N 2.026 122.494 120.570 -0.169 0.000 3.164 77 I HA -0.153 4.017 4.170 -0.000 0.000 0.278 77 I C 2.261 178.305 176.117 -0.122 0.000 1.320 77 I CA 0.997 62.028 61.300 -0.447 0.000 1.422 77 I CB -0.471 37.272 38.000 -0.429 0.000 1.066 77 I HN 0.974 nan 8.210 nan 0.000 0.503 78 T N -3.691 110.889 114.554 0.043 0.000 3.035 78 T HA -0.166 4.184 4.350 -0.000 0.000 0.268 78 T C 1.370 176.109 174.700 0.065 0.000 1.109 78 T CA 0.949 63.070 62.100 0.036 0.000 1.119 78 T CB -0.515 68.343 68.868 -0.017 0.000 0.900 78 T HN 0.381 nan 8.240 nan 0.000 0.503 79 H N -0.544 118.623 119.070 0.163 0.000 2.543 79 H HA 0.377 4.933 4.556 -0.000 0.000 0.269 79 H C 0.835 176.443 175.328 0.466 0.000 1.005 79 H CA 0.004 56.213 56.048 0.268 0.000 1.146 79 H CB -0.462 29.462 29.762 0.269 0.000 1.353 79 H HN 0.498 nan 8.280 nan 0.000 0.595 80 F N 0.213 120.251 119.950 0.146 0.000 2.720 80 F HA 0.114 4.641 4.527 0.000 0.000 0.301 80 F C 0.632 176.468 175.800 0.060 0.000 1.103 80 F CA -0.498 57.563 58.000 0.101 0.000 1.291 80 F CB 0.566 39.619 39.000 0.088 0.000 1.086 80 F HN 0.102 nan 8.300 nan 0.000 0.592 81 Q N 1.947 121.884 119.800 0.228 0.000 2.293 81 Q HA 0.156 4.496 4.340 -0.000 0.000 0.251 81 Q C -0.810 175.243 176.000 0.088 0.000 0.930 81 Q CA -0.640 55.238 55.803 0.126 0.000 0.893 81 Q CB 0.869 29.655 28.738 0.079 0.000 1.215 81 Q HN 0.128 nan 8.270 nan 0.000 0.425 82 D N 0.947 121.385 120.400 0.063 0.000 2.387 82 D HA 0.164 4.804 4.640 -0.000 0.000 0.255 82 D C -0.262 176.058 176.300 0.033 0.000 1.081 82 D CA -0.901 53.126 54.000 0.045 0.000 0.994 82 D CB 0.754 41.573 40.800 0.032 0.000 1.127 82 D HN 0.368 nan 8.370 nan 0.000 0.513 83 R N -0.220 120.296 120.500 0.027 0.000 2.619 83 R HA -0.076 4.264 4.340 -0.000 0.000 0.268 83 R C -0.145 176.166 176.300 0.018 0.000 0.990 83 R CA 0.972 57.084 56.100 0.020 0.000 1.092 83 R CB 0.001 30.311 30.300 0.017 0.000 0.935 83 R HN 0.661 nan 8.270 nan 0.000 0.415 84 E N 0.798 121.007 120.200 0.015 0.000 4.289 84 E HA -0.175 4.175 4.350 -0.000 0.000 0.375 84 E C 0.660 177.271 176.600 0.017 0.000 0.624 84 E CA 0.847 57.256 56.400 0.014 0.000 1.443 84 E CB -1.418 28.290 29.700 0.013 0.000 1.807 84 E HN 1.053 nan 8.360 nan 0.000 0.378 85 G N -0.276 108.537 108.800 0.022 0.000 2.196 85 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.268 85 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.268 85 G C 0.226 175.146 174.900 0.033 0.000 0.975 85 G CA 0.844 45.959 45.100 0.026 0.000 0.648 85 G HN 0.215 nan 8.290 nan 0.000 0.538 86 Q N -0.418 119.402 119.800 0.032 0.000 2.395 86 Q HA 0.346 4.686 4.340 -0.000 0.000 0.271 86 Q C 0.608 176.642 176.000 0.056 0.000 1.026 86 Q CA 0.241 56.066 55.803 0.036 0.000 0.900 86 Q CB 0.766 29.521 28.738 0.027 0.000 1.266 86 Q HN 0.555 nan 8.270 nan 0.000 0.430 87 M N 3.628 123.266 119.600 0.063 0.000 2.069 87 M HA 0.234 4.714 4.480 -0.000 0.000 0.349 87 M C -0.826 175.536 176.300 0.104 0.000 1.194 87 M CA -0.388 54.976 55.300 0.106 0.000 1.081 87 M CB 0.334 32.996 32.600 0.103 0.000 1.500 87 M HN 0.507 nan 8.290 nan 0.000 0.438 88 L N 3.089 124.378 121.223 0.110 0.000 2.474 88 L HA 0.233 4.573 4.340 -0.000 0.000 0.259 88 L C 1.146 178.045 176.870 0.048 0.000 1.232 88 L CA -0.015 54.851 54.840 0.043 0.000 0.821 88 L CB 0.590 42.644 42.059 -0.007 0.000 1.108 88 L HN 0.807 nan 8.230 nan 0.000 0.495 89 A N 0.519 123.314 122.820 -0.042 0.000 2.412 89 A HA 0.233 4.553 4.320 -0.000 0.000 0.253 89 A C -0.184 177.272 177.584 -0.212 0.000 1.334 89 A CA 0.408 52.403 52.037 -0.070 0.000 0.929 89 A CB -0.738 18.215 19.000 -0.078 0.000 0.983 89 A HN 0.738 nan 8.150 nan 0.000 0.508 90 D N -2.583 117.480 120.400 -0.561 0.000 2.997 90 D HA 0.017 4.657 4.640 -0.000 0.000 0.276 90 D C -0.856 174.717 176.300 -1.211 0.000 1.141 90 D CA -0.432 52.940 54.000 -1.047 0.000 0.727 90 D CB 0.517 41.076 40.800 -0.401 0.000 1.306 90 D HN -0.041 nan 8.370 nan 0.000 0.439 91 V N 1.763 121.019 119.914 -1.098 0.000 2.726 91 V HA 0.180 4.300 4.120 -0.000 0.000 0.304 91 V C 1.018 177.031 176.094 -0.134 0.000 1.115 91 V CA 1.028 63.117 62.300 -0.350 0.000 1.264 91 V CB 0.200 32.003 31.823 -0.032 0.000 0.867 91 V HN 0.570 nan 8.190 nan 0.000 0.498 92 S N 5.632 121.343 115.700 0.018 0.000 2.610 92 S HA 0.378 4.848 4.470 -0.000 0.000 0.273 92 S C -1.612 173.035 174.600 0.079 0.000 1.274 92 S CA -1.255 56.963 58.200 0.031 0.000 1.023 92 S CB 1.478 64.712 63.200 0.056 0.000 0.962 92 S HN 0.528 nan 8.310 nan 0.000 0.523 93 P HA -0.106 nan 4.420 nan 0.000 0.218 93 P C 0.314 177.692 177.300 0.130 0.000 1.148 93 P CA 1.036 64.165 63.100 0.048 0.000 0.822 93 P CB -0.032 31.645 31.700 -0.037 0.000 0.784 94 R N -0.131 120.435 120.500 0.109 0.000 2.490 94 R HA 0.245 4.585 4.340 -0.000 0.000 0.280 94 R C 0.289 176.684 176.300 0.159 0.000 1.077 94 R CA -0.125 56.052 56.100 0.127 0.000 1.065 94 R CB 0.415 30.764 30.300 0.082 0.000 1.003 94 R HN -0.033 nan 8.270 nan 0.000 0.470 95 R N 0.462 121.076 120.500 0.189 0.000 2.977 95 R HA -0.236 4.104 4.340 -0.000 0.000 0.441 95 R C 1.109 177.542 176.300 0.220 0.000 0.457 95 R CA 1.453 57.677 56.100 0.206 0.000 1.432 95 R CB -2.255 28.182 30.300 0.229 0.000 2.015 95 R HN 0.864 nan 8.270 nan 0.000 0.316 96 Y N 1.286 121.626 120.300 0.067 0.000 2.081 96 Y HA -0.079 4.471 4.550 -0.000 0.000 0.280 96 Y C 0.971 176.772 175.900 -0.165 0.000 1.163 96 Y CA 2.027 60.083 58.100 -0.074 0.000 1.135 96 Y CB -0.176 38.199 38.460 -0.142 0.000 0.970 96 Y HN 0.040 nan 8.280 nan 0.000 0.498 97 F N 0.513 120.548 119.950 0.141 0.000 2.439 97 F HA 0.123 4.650 4.527 -0.000 0.000 0.356 97 F C 1.219 177.039 175.800 0.033 0.000 1.161 97 F CA -0.603 57.418 58.000 0.035 0.000 1.151 97 F CB 0.036 39.093 39.000 0.096 0.000 1.222 97 F HN 0.160 nan 8.300 nan 0.000 0.558 98 C N -1.013 118.336 119.300 0.082 0.000 2.466 98 C HA -0.142 4.318 4.460 -0.000 0.000 0.278 98 C C 2.711 177.780 174.990 0.132 0.000 1.288 98 C CA 0.973 60.065 59.018 0.125 0.000 1.722 98 C CB -1.533 26.271 27.740 0.107 0.000 2.017 98 C HN 0.845 nan 8.230 nan 0.000 0.488 99 T N 0.795 115.430 114.554 0.135 0.000 3.003 99 T HA -0.146 4.204 4.350 -0.000 0.000 0.270 99 T C 1.631 176.384 174.700 0.088 0.000 1.153 99 T CA 1.565 63.736 62.100 0.118 0.000 1.089 99 T CB -0.462 68.482 68.868 0.127 0.000 0.838 99 T HN 0.665 nan 8.240 nan 0.000 0.562 100 A N -0.375 122.500 122.820 0.092 0.000 2.016 100 A HA 0.204 4.524 4.320 -0.000 0.000 0.217 100 A C 2.500 180.081 177.584 -0.004 0.000 1.162 100 A CA 0.868 52.934 52.037 0.050 0.000 0.662 100 A CB -0.688 18.355 19.000 0.072 0.000 0.812 100 A HN 0.674 nan 8.150 nan 0.000 0.450 101 C N -1.759 117.511 119.300 -0.050 0.000 2.478 101 C HA 0.288 4.748 4.460 -0.000 0.000 0.397 101 C C 0.578 175.430 174.990 -0.229 0.000 1.360 101 C CA -0.525 58.390 59.018 -0.172 0.000 2.191 101 C CB -0.547 27.022 27.740 -0.285 0.000 2.654 101 C HN 0.533 nan 8.230 nan 0.000 0.548 102 H N 0.861 119.938 119.070 0.011 0.000 2.562 102 H HA 0.492 5.048 4.556 -0.000 0.000 0.314 102 H C -0.528 174.786 175.328 -0.024 0.000 1.079 102 H CA 0.438 56.474 56.048 -0.020 0.000 1.349 102 H CB 0.991 30.724 29.762 -0.049 0.000 1.432 102 H HN 0.054 nan 8.280 nan 0.000 0.479 103 V N 6.821 126.784 119.914 0.082 0.000 2.555 103 V HA 0.265 4.385 4.120 -0.000 0.000 0.302 103 V C -1.843 174.253 176.094 0.003 0.000 1.038 103 V CA -1.634 60.685 62.300 0.032 0.000 0.887 103 V CB 2.603 34.433 31.823 0.011 0.000 0.991 103 V HN 0.677 nan 8.190 nan 0.000 0.434 104 P HA 0.397 nan 4.420 nan 0.000 0.293 104 P C -1.401 175.884 177.300 -0.025 0.000 1.304 104 P CA -0.556 62.522 63.100 -0.037 0.000 0.767 104 P CB 1.345 33.026 31.700 -0.031 0.000 1.247 105 Q N -1.237 118.547 119.800 -0.027 0.000 2.416 105 Q HA 0.484 4.824 4.340 -0.000 0.000 0.281 105 Q C -0.391 175.601 176.000 -0.013 0.000 1.067 105 Q CA -0.660 55.133 55.803 -0.017 0.000 0.809 105 Q CB 2.361 31.089 28.738 -0.018 0.000 1.418 105 Q HN 0.539 nan 8.270 nan 0.000 0.411 106 T N -1.887 112.662 114.554 -0.009 0.000 2.927 106 T HA 0.377 4.727 4.350 -0.000 0.000 0.286 106 T C -0.186 174.511 174.700 -0.004 0.000 1.040 106 T CA -0.876 61.220 62.100 -0.007 0.000 1.010 106 T CB 1.067 69.932 68.868 -0.006 0.000 1.177 106 T HN 0.581 nan 8.240 nan 0.000 0.546 107 N N 0.615 119.313 118.700 -0.003 0.000 2.448 107 N HA 0.473 5.213 4.740 -0.000 0.000 0.250 107 N C -0.849 174.661 175.510 -0.000 0.000 1.136 107 N CA -0.402 52.647 53.050 -0.001 0.000 0.953 107 N CB -0.195 38.291 38.487 -0.001 0.000 1.251 107 N HN 0.968 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 0.378 4.698 4.320 -0.000 0.000 0.298 108 A C -0.721 176.865 177.584 0.003 0.000 1.036 108 A CA -0.768 51.269 52.037 0.001 0.000 0.701 108 A CB 1.227 20.227 19.000 0.000 0.000 1.250 108 A HN 0.647 nan 8.150 nan 0.000 0.412 109 Q N 2.064 121.866 119.800 0.004 0.000 2.294 109 Q HA 0.332 4.672 4.340 -0.000 0.000 0.257 109 Q C -2.231 173.773 176.000 0.007 0.000 0.955 109 Q CA -1.656 54.150 55.803 0.006 0.000 0.936 109 Q CB 0.730 29.472 28.738 0.006 0.000 1.188 109 Q HN 0.455 nan 8.270 nan 0.000 0.420 110 P HA -0.067 nan 4.420 nan 0.000 0.264 110 P C -0.001 177.305 177.300 0.010 0.000 1.193 110 P CA 0.368 63.474 63.100 0.010 0.000 0.763 110 P CB 0.514 32.222 31.700 0.015 0.000 0.810 111 L N 1.894 123.122 121.223 0.008 0.000 2.456 111 L HA 0.053 4.393 4.340 -0.000 0.000 0.224 111 L C 0.747 177.623 176.870 0.010 0.000 1.148 111 L CA 0.625 55.469 54.840 0.008 0.000 0.825 111 L CB -0.204 41.859 42.059 0.006 0.000 0.937 111 L HN 0.168 nan 8.230 nan 0.000 0.450 112 V N -1.152 118.769 119.914 0.013 0.000 2.950 112 V HA 0.165 4.285 4.120 -0.000 0.000 0.295 112 V C -0.168 175.939 176.094 0.021 0.000 1.297 112 V CA -0.875 61.434 62.300 0.015 0.000 0.962 112 V CB 2.500 34.332 31.823 0.014 0.000 1.081 112 V HN 0.236 nan 8.190 nan 0.000 0.432 113 T N 1.143 115.711 114.554 0.023 0.000 2.918 113 T HA 0.276 4.626 4.350 -0.000 0.000 0.302 113 T C -0.089 174.635 174.700 0.041 0.000 1.045 113 T CA -0.325 61.793 62.100 0.031 0.000 1.114 113 T CB 0.737 69.622 68.868 0.029 0.000 0.965 113 T HN 0.600 nan 8.240 nan 0.000 0.540 114 N N 1.558 120.292 118.700 0.057 0.000 2.444 114 N HA 0.128 4.868 4.740 -0.000 0.000 0.262 114 N C -0.247 175.328 175.510 0.108 0.000 0.974 114 N CA -0.430 52.668 53.050 0.081 0.000 0.933 114 N CB 1.360 39.900 38.487 0.089 0.000 1.137 114 N HN 0.709 nan 8.380 nan 0.000 0.498 115 E N 2.843 123.100 120.200 0.095 0.000 2.330 115 E HA 0.010 4.360 4.350 -0.000 0.000 0.210 115 E C -0.323 176.342 176.600 0.108 0.000 1.256 115 E CA -0.266 56.181 56.400 0.079 0.000 1.346 115 E CB -0.261 29.466 29.700 0.045 0.000 1.308 115 E HN 0.398 nan 8.360 nan 0.000 0.441 116 F N 2.334 122.298 119.950 0.024 0.000 2.484 116 F HA 0.128 4.655 4.527 0.000 0.000 0.360 116 F C 0.246 176.067 175.800 0.034 0.000 1.101 116 F CA -0.710 57.308 58.000 0.030 0.000 1.251 116 F CB 0.505 39.534 39.000 0.049 0.000 1.132 116 F HN -0.138 nan 8.300 nan 0.000 0.570 117 R N 4.072 124.100 120.500 -0.787 0.000 2.668 117 R HA 0.238 4.578 4.340 -0.000 0.000 0.279 117 R C -1.134 174.642 176.300 -0.874 0.000 0.976 117 R CA -0.987 54.730 56.100 -0.638 0.000 0.978 117 R CB 1.130 31.246 30.300 -0.306 0.000 1.133 117 R HN 0.708 nan 8.270 nan 0.000 0.484 118 D N 1.143 121.274 120.400 -0.448 0.000 2.341 118 D HA 0.061 4.700 4.640 -0.000 0.000 0.245 118 D C 1.520 177.733 176.300 -0.145 0.000 1.106 118 D CA -0.240 53.611 54.000 -0.248 0.000 0.905 118 D CB 0.934 41.673 40.800 -0.101 0.000 1.202 118 D HN 0.419 nan 8.370 nan 0.000 0.426 119 M N 1.578 121.152 119.600 -0.044 0.000 2.065 119 M HA -0.087 4.393 4.480 -0.000 0.000 0.259 119 M C 0.282 176.570 176.300 -0.021 0.000 1.069 119 M CA 1.193 56.483 55.300 -0.017 0.000 1.110 119 M CB -0.661 31.962 32.600 0.037 0.000 1.328 119 M HN 0.217 nan 8.290 nan 0.000 0.405 120 L N 1.470 122.688 121.223 -0.009 0.000 2.312 120 L HA 0.289 4.629 4.340 -0.000 0.000 0.281 120 L C 0.532 177.388 176.870 -0.024 0.000 1.070 120 L CA -0.182 54.652 54.840 -0.010 0.000 0.805 120 L CB 0.908 42.968 42.059 0.001 0.000 1.174 120 L HN 0.517 nan 8.230 nan 0.000 0.434 121 T N 0.434 114.973 114.554 -0.026 0.000 3.389 121 T HA -0.197 4.153 4.350 -0.000 0.000 0.422 121 T C 0.023 174.693 174.700 -0.051 0.000 0.767 121 T CA -0.071 62.011 62.100 -0.031 0.000 2.199 121 T CB -2.064 66.790 68.868 -0.024 0.000 1.700 121 T HN 0.487 nan 8.240 nan 0.000 0.698 122 L N 1.741 122.930 121.223 -0.058 0.000 5.009 122 L HA 0.117 4.457 4.340 -0.000 0.000 0.250 122 L C 1.564 178.383 176.870 -0.085 0.000 1.560 122 L CA 0.616 55.405 54.840 -0.086 0.000 0.930 122 L CB -0.512 41.504 42.059 -0.072 0.000 1.457 122 L HN 0.704 nan 8.230 nan 0.000 0.414 123 M N 1.328 120.880 119.600 -0.080 0.000 2.318 123 M HA 0.418 4.898 4.480 -0.000 0.000 0.347 123 M C -2.382 173.866 176.300 -0.086 0.000 1.175 123 M CA -1.708 53.555 55.300 -0.063 0.000 1.075 123 M CB 1.652 34.228 32.600 -0.040 0.000 1.614 123 M HN -0.140 nan 8.290 nan 0.000 0.456 124 P HA 0.016 nan 4.420 nan 0.000 0.260 124 P C -0.964 176.316 177.300 -0.034 0.000 1.185 124 P CA 0.223 63.291 63.100 -0.053 0.000 0.763 124 P CB 0.191 31.884 31.700 -0.011 0.000 0.776 125 A N 3.783 126.580 122.820 -0.038 0.000 2.561 125 A HA 0.364 4.684 4.320 -0.000 0.000 0.234 125 A C 0.562 178.184 177.584 0.064 0.000 1.055 125 A CA 0.686 52.743 52.037 0.034 0.000 0.756 125 A CB -0.348 18.753 19.000 0.168 0.000 0.986 125 A HN 0.546 nan 8.150 nan 0.000 0.505 126 S N 1.817 117.548 115.700 0.050 0.000 2.668 126 S HA 0.471 4.941 4.470 -0.000 0.000 0.277 126 S C -0.037 174.585 174.600 0.036 0.000 1.170 126 S CA -0.791 57.434 58.200 0.042 0.000 0.994 126 S CB 1.210 64.425 63.200 0.025 0.000 1.051 126 S HN 0.689 nan 8.310 nan 0.000 0.484 127 N N 2.559 121.280 118.700 0.034 0.000 2.591 127 N HA 0.402 5.142 4.740 -0.000 0.000 0.200 127 N C 0.741 176.260 175.510 0.013 0.000 1.040 127 N CA 1.118 54.182 53.050 0.023 0.000 0.911 127 N CB -0.001 38.498 38.487 0.020 0.000 1.259 127 N HN 1.047 nan 8.380 nan 0.000 0.438 128 E N 0.000 120.208 120.200 0.013 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