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_B 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 0.001 0.000 0.868 2 D CB 0.000 40.801 40.800 0.002 0.000 0.688 3 A N 2.032 124.853 122.820 0.001 0.000 2.548 3 A HA 0.930 5.250 4.320 -0.000 0.000 0.262 3 A C -2.510 175.075 177.584 0.002 0.000 1.271 3 A CA -1.394 50.644 52.037 0.001 0.000 0.839 3 A CB 0.232 19.233 19.000 0.001 0.000 1.381 3 A HN 0.365 nan 8.150 nan 0.000 0.468 4 P HA -0.103 nan 4.420 nan 0.000 0.235 4 P C -0.634 176.667 177.300 0.002 0.000 1.068 4 P CA 0.150 63.251 63.100 0.002 0.000 0.934 4 P CB -0.233 31.468 31.700 0.001 0.000 0.863 5 R N 3.293 123.795 120.500 0.002 0.000 4.509 5 R HA -0.160 4.180 4.340 -0.000 0.000 0.132 5 R C 1.492 177.793 176.300 0.002 0.000 0.287 5 R CA 0.372 56.474 56.100 0.003 0.000 0.855 5 R CB -1.023 29.278 30.300 0.003 0.000 1.022 5 R HN 0.569 nan 8.270 nan 0.000 0.241 6 L N 1.163 122.387 121.223 0.002 0.000 2.651 6 L HA -0.181 4.159 4.340 -0.000 0.000 0.236 6 L C 1.853 178.723 176.870 0.001 0.000 1.173 6 L CA 1.646 56.486 54.840 0.001 0.000 0.843 6 L CB -0.882 41.177 42.059 0.001 0.000 0.964 6 L HN 0.553 nan 8.230 nan 0.000 0.454 7 T N -3.885 110.670 114.554 0.002 0.000 2.983 7 T HA 0.084 4.434 4.350 -0.000 0.000 0.250 7 T C 1.755 176.456 174.700 0.002 0.000 1.037 7 T CA 0.742 62.843 62.100 0.002 0.000 1.142 7 T CB 0.008 68.878 68.868 0.004 0.000 0.876 7 T HN 0.358 nan 8.240 nan 0.000 0.455 8 G N 0.620 109.421 108.800 0.002 0.000 2.848 8 G HA2 0.510 4.470 3.960 -0.000 0.000 0.213 8 G HA3 0.510 4.470 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 0.107 45.209 45.100 0.002 0.000 0.778 8 G HN 1.035 nan 8.290 nan 0.000 0.536 9 A N 0.728 123.549 122.820 0.001 0.000 1.574 9 A HA -0.081 4.239 4.320 -0.000 0.000 0.304 9 A C -0.008 177.577 177.584 0.001 0.000 0.927 9 A CA 0.558 52.596 52.037 0.001 0.000 0.514 9 A CB -1.333 17.668 19.000 0.001 0.000 1.812 9 A HN 0.435 nan 8.150 nan 0.000 0.245 10 D N 1.711 122.112 120.400 0.001 0.000 2.472 10 D HA 0.453 5.093 4.640 -0.000 0.000 0.237 10 D C 1.402 177.703 176.300 0.001 0.000 1.141 10 D CA 1.268 55.268 54.000 0.001 0.000 0.875 10 D CB 0.438 41.238 40.800 0.001 0.000 1.192 10 D HN 1.876 nan 8.370 nan 0.000 0.450 11 R N 3.315 123.815 120.500 0.001 0.000 1.545 11 R HA -0.120 4.220 4.340 -0.000 0.000 0.183 11 R C -1.781 174.519 176.300 0.001 0.000 0.533 11 R CA 0.648 56.749 56.100 0.001 0.000 0.364 11 R CB -2.482 27.819 30.300 0.001 0.000 1.620 11 R HN 0.570 nan 8.270 nan 0.000 0.571 12 P HA -0.230 nan 4.420 nan 0.000 0.268 12 P C 0.795 178.095 177.300 0.000 0.000 1.140 12 P CA 1.413 64.514 63.100 0.000 0.000 0.751 12 P CB 0.138 31.839 31.700 0.000 0.000 0.740 13 M N -0.984 118.617 119.600 0.000 0.000 2.901 13 M HA -0.291 4.189 4.480 -0.000 0.000 0.182 13 M C 1.567 177.867 176.300 0.000 0.000 0.641 13 M CA 1.515 56.815 55.300 0.000 0.000 0.689 13 M CB -2.502 30.098 32.600 0.000 0.000 2.484 13 M HN 0.481 nan 8.290 nan 0.000 0.302 14 S N 1.233 116.933 115.700 0.000 0.000 2.359 14 S HA -0.129 4.340 4.470 -0.000 0.000 0.223 14 S C 0.594 175.194 174.600 0.000 0.000 1.039 14 S CA 2.482 60.682 58.200 0.000 0.000 1.042 14 S CB 0.118 63.318 63.200 0.000 0.000 0.915 14 S HN 0.720 nan 8.310 nan 0.000 0.439 15 E N -1.429 118.771 120.200 0.000 0.000 5.283 15 E HA 0.074 4.424 4.350 -0.000 0.000 0.356 15 E C -1.834 174.766 176.600 0.000 0.000 1.060 15 E CA -0.208 56.192 56.400 0.000 0.000 0.937 15 E CB -0.799 28.901 29.700 0.000 0.000 1.033 15 E HN 0.129 nan 8.360 nan 0.000 0.636 16 V N 2.585 122.500 119.914 0.000 0.000 2.735 16 V HA 0.929 5.049 4.120 -0.000 0.000 0.310 16 V C 0.446 176.540 176.094 0.000 0.000 1.061 16 V CA -0.321 61.980 62.300 0.000 0.000 0.913 16 V CB 1.783 33.606 31.823 0.000 0.000 1.005 16 V HN 0.879 nan 8.190 nan 0.000 0.428 17 A N 2.774 125.594 122.820 0.000 0.000 2.331 17 A HA 0.800 5.120 4.320 -0.000 0.000 0.283 17 A C 0.337 177.921 177.584 0.000 0.000 1.142 17 A CA -0.039 51.999 52.037 0.000 0.000 0.812 17 A CB 0.636 19.636 19.000 0.000 0.000 1.074 17 A HN 1.420 nan 8.150 nan 0.000 0.497 18 A N 4.448 127.268 122.820 -0.000 0.000 2.252 18 A HA 0.640 4.960 4.320 -0.000 0.000 0.309 18 A C -2.058 175.526 177.584 -0.000 0.000 1.285 18 A CA -1.321 50.715 52.037 -0.000 0.000 0.900 18 A CB -0.569 18.430 19.000 -0.000 0.000 1.157 18 A HN 0.714 nan 8.150 nan 0.000 0.536 19 P HA 0.223 nan 4.420 nan 0.000 0.269 19 P C -2.249 175.051 177.300 -0.001 0.000 1.211 19 P CA -0.458 62.642 63.100 -0.000 0.000 0.781 19 P CB -0.038 31.662 31.700 -0.000 0.000 0.877 20 P HA 0.138 nan 4.420 nan 0.000 0.275 20 P C -0.367 176.932 177.300 -0.002 0.000 1.228 20 P CA -0.279 62.821 63.100 -0.001 0.000 0.786 20 P CB 0.596 32.296 31.700 -0.001 0.000 0.927 21 L N 3.269 124.490 121.223 -0.002 0.000 2.653 21 L HA -0.013 4.327 4.340 -0.000 0.000 0.288 21 L C -1.612 175.256 176.870 -0.004 0.000 1.243 21 L CA -0.873 53.965 54.840 -0.003 0.000 0.906 21 L CB -0.895 41.162 42.059 -0.004 0.000 1.154 21 L HN 0.340 nan 8.230 nan 0.000 0.498 22 P HA 0.208 nan 4.420 nan 0.000 0.281 22 P C -1.222 176.075 177.300 -0.006 0.000 1.249 22 P CA -0.781 62.317 63.100 -0.004 0.000 0.810 22 P CB 0.721 32.419 31.700 -0.004 0.000 1.008 23 E N -0.038 120.159 120.200 -0.006 0.000 2.216 23 E HA 0.362 4.712 4.350 -0.000 0.000 0.279 23 E C -0.654 175.940 176.600 -0.009 0.000 0.997 23 E CA -0.829 55.567 56.400 -0.007 0.000 0.817 23 E CB 0.323 30.019 29.700 -0.006 0.000 1.096 23 E HN 0.213 nan 8.360 nan 0.000 0.393 24 T N 3.030 117.577 114.554 -0.012 0.000 2.906 24 T HA 0.076 4.426 4.350 -0.000 0.000 0.320 24 T C 0.493 175.186 174.700 -0.011 0.000 1.088 24 T CA 0.031 62.123 62.100 -0.014 0.000 1.120 24 T CB 0.178 69.035 68.868 -0.019 0.000 1.000 24 T HN 0.397 nan 8.240 nan 0.000 0.550 25 I N 2.872 123.435 120.570 -0.013 0.000 2.291 25 I HA 0.134 4.304 4.170 -0.000 0.000 0.290 25 I C 1.055 177.170 176.117 -0.003 0.000 1.050 25 I CA -0.257 61.038 61.300 -0.008 0.000 1.245 25 I CB 1.026 39.019 38.000 -0.011 0.000 1.405 25 I HN 0.731 nan 8.210 nan 0.000 0.478 26 T N 2.090 116.648 114.554 0.007 0.000 3.044 26 T HA -0.016 4.334 4.350 -0.000 0.000 0.250 26 T C 0.451 175.172 174.700 0.035 0.000 1.081 26 T CA -0.142 61.973 62.100 0.025 0.000 1.040 26 T CB -0.415 68.463 68.868 0.017 0.000 0.962 26 T HN 0.729 nan 8.240 nan 0.000 0.506 27 D N 2.361 122.774 120.400 0.021 0.000 2.389 27 D HA -0.063 4.577 4.640 -0.000 0.000 0.263 27 D C 0.131 176.450 176.300 0.031 0.000 1.255 27 D CA -0.052 53.961 54.000 0.021 0.000 0.914 27 D CB 0.232 41.039 40.800 0.011 0.000 1.116 27 D HN 0.075 nan 8.370 nan 0.000 0.502 28 D N 3.627 124.054 120.400 0.045 0.000 2.629 28 D HA -0.056 4.584 4.640 -0.000 0.000 0.259 28 D C -0.015 176.313 176.300 0.046 0.000 1.305 28 D CA 0.377 54.416 54.000 0.066 0.000 0.937 28 D CB -0.007 40.839 40.800 0.076 0.000 1.055 28 D HN 0.445 nan 8.370 nan 0.000 0.471 29 R N 0.818 121.333 120.500 0.026 0.000 2.221 29 R HA 0.284 4.624 4.340 -0.000 0.000 0.327 29 R C 0.358 176.662 176.300 0.006 0.000 1.033 29 R CA -0.562 55.547 56.100 0.015 0.000 0.887 29 R CB 1.268 31.573 30.300 0.008 0.000 1.057 29 R HN -0.040 nan 8.270 nan 0.000 0.455 30 R N 1.255 121.759 120.500 0.006 0.000 2.679 30 R HA -0.023 4.317 4.340 -0.000 0.000 0.268 30 R C 0.893 177.186 176.300 -0.011 0.000 1.044 30 R CA -0.143 55.953 56.100 -0.007 0.000 1.105 30 R CB 0.524 30.823 30.300 -0.003 0.000 0.989 30 R HN 0.413 nan 8.270 nan 0.000 0.447 31 V N 0.893 120.794 119.914 -0.021 0.000 2.672 31 V HA 0.214 4.334 4.120 -0.000 0.000 0.242 31 V C 0.765 176.851 176.094 -0.013 0.000 1.059 31 V CA 0.996 63.286 62.300 -0.017 0.000 1.081 31 V CB -0.193 31.617 31.823 -0.021 0.000 0.752 31 V HN 1.103 nan 8.190 nan 0.000 0.472 32 G N 1.219 110.007 108.800 -0.019 0.000 3.434 32 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.686 32 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.686 32 G C -0.649 174.238 174.900 -0.023 0.000 1.099 32 G CA -0.645 44.446 45.100 -0.015 0.000 0.931 32 G HN 0.469 nan 8.290 nan 0.000 0.520 33 R N 1.679 122.156 120.500 -0.038 0.000 2.843 33 R HA 0.698 5.038 4.340 -0.000 0.000 0.232 33 R C 1.145 177.422 176.300 -0.038 0.000 1.305 33 R CA -0.923 55.130 56.100 -0.077 0.000 1.096 33 R CB 0.788 30.996 30.300 -0.153 0.000 1.455 33 R HN 0.382 nan 8.270 nan 0.000 0.520 34 N N -0.804 117.861 118.700 -0.058 0.000 2.407 34 N HA 0.074 4.814 4.740 -0.000 0.000 0.182 34 N C -0.664 174.969 175.510 0.205 0.000 1.079 34 N CA 0.532 53.652 53.050 0.117 0.000 0.882 34 N CB 0.582 39.282 38.487 0.354 0.000 1.106 34 N HN 0.466 nan 8.380 nan 0.000 0.461 35 Y N -0.535 119.832 120.300 0.112 0.000 2.553 35 Y HA 0.670 5.220 4.550 -0.000 0.000 0.347 35 Y C -2.801 173.136 175.900 0.063 0.000 1.019 35 Y CA -2.681 55.472 58.100 0.089 0.000 1.032 35 Y CB 0.082 38.609 38.460 0.113 0.000 1.284 35 Y HN -0.212 nan 8.280 nan 0.000 0.466 36 P HA -0.011 nan 4.420 nan 0.000 0.278 36 P C -0.143 177.241 177.300 0.141 0.000 1.270 36 P CA 0.313 63.480 63.100 0.111 0.000 0.800 36 P CB 0.361 32.126 31.700 0.109 0.000 1.142 37 E N -2.954 117.306 120.200 0.099 0.000 2.960 37 E HA -0.306 4.044 4.350 -0.000 0.000 0.268 37 E C 0.230 176.881 176.600 0.086 0.000 1.104 37 E CA 0.818 57.282 56.400 0.107 0.000 0.773 37 E CB -1.046 28.737 29.700 0.138 0.000 1.383 37 E HN 0.532 nan 8.360 nan 0.000 0.451 38 Q N 1.258 120.993 119.800 -0.108 0.000 2.360 38 Q HA 0.225 4.565 4.340 -0.000 0.000 0.254 38 Q C -2.311 173.615 176.000 -0.125 0.000 0.975 38 Q CA -2.072 53.535 55.803 -0.327 0.000 0.912 38 Q CB 0.928 29.114 28.738 -0.919 0.000 1.212 38 Q HN -0.151 nan 8.270 nan 0.000 0.452 39 P HA 0.032 nan 4.420 nan 0.000 0.260 39 P C -2.471 174.892 177.300 0.105 0.000 1.185 39 P CA -0.676 62.462 63.100 0.064 0.000 0.763 39 P CB 0.074 31.758 31.700 -0.027 0.000 0.776 40 P HA 0.014 nan 4.420 nan 0.000 0.268 40 P C 0.145 177.471 177.300 0.044 0.000 1.208 40 P CA 0.105 63.220 63.100 0.025 0.000 0.777 40 P CB 0.383 32.045 31.700 -0.064 0.000 0.875 41 V N 3.875 123.774 119.914 -0.025 0.000 2.743 41 V HA 0.198 4.318 4.120 -0.000 0.000 0.301 41 V C 0.647 176.676 176.094 -0.109 0.000 1.057 41 V CA -0.514 61.765 62.300 -0.035 0.000 1.006 41 V CB 0.893 32.693 31.823 -0.037 0.000 1.024 41 V HN 0.344 nan 8.190 nan 0.000 0.473 42 I N 7.328 127.816 120.570 -0.138 0.000 2.363 42 I HA 0.200 4.370 4.170 -0.000 0.000 0.292 42 I C -1.200 174.750 176.117 -0.278 0.000 1.075 42 I CA -1.156 59.970 61.300 -0.290 0.000 1.333 42 I CB 1.163 38.982 38.000 -0.303 0.000 1.415 42 I HN 0.549 nan 8.210 nan 0.000 0.502 43 P HA -0.024 nan 4.420 nan 0.000 0.245 43 P C -0.323 176.943 177.300 -0.057 0.000 1.212 43 P CA 0.799 63.826 63.100 -0.122 0.000 0.774 43 P CB -0.070 31.603 31.700 -0.045 0.000 0.999 44 H N -2.917 116.165 119.070 0.020 0.000 2.927 44 H HA 0.651 5.207 4.556 0.000 0.000 0.316 44 H C -0.336 174.989 175.328 -0.004 0.000 1.403 44 H CA -1.137 54.923 56.048 0.021 0.000 1.288 44 H CB -0.003 29.796 29.762 0.061 0.000 1.944 44 H HN -0.268 nan 8.280 nan 0.000 0.629 45 S N -1.263 114.560 115.700 0.204 0.000 2.617 45 S HA 0.320 4.790 4.470 -0.000 0.000 0.269 45 S C 0.638 175.211 174.600 -0.045 0.000 1.292 45 S CA -0.546 57.667 58.200 0.021 0.000 1.010 45 S CB -0.010 63.142 63.200 -0.080 0.000 0.944 45 S HN 0.583 nan 8.310 nan 0.000 0.536 46 I N 1.101 121.572 120.570 -0.165 0.000 3.366 46 I HA 0.091 4.261 4.170 -0.000 0.000 0.267 46 I C 1.729 177.586 176.117 -0.434 0.000 1.149 46 I CA -0.057 61.108 61.300 -0.225 0.000 1.436 46 I CB -0.490 37.499 38.000 -0.020 0.000 1.379 46 I HN 0.604 nan 8.210 nan 0.000 0.460 47 E N 0.845 120.906 120.200 -0.232 0.000 3.620 47 E HA -0.362 3.988 4.350 -0.000 0.000 0.492 47 E C 1.653 178.183 176.600 -0.117 0.000 1.638 47 E CA 2.253 58.554 56.400 -0.165 0.000 1.200 47 E CB -1.597 28.004 29.700 -0.165 0.000 1.103 47 E HN 0.551 nan 8.360 nan 0.000 0.359 48 G N 0.240 108.957 108.800 -0.137 0.000 2.679 48 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.212 48 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.212 48 G C 0.503 175.517 174.900 0.190 0.000 1.137 48 G CA 0.184 45.298 45.100 0.023 0.000 0.787 48 G HN 0.304 nan 8.290 nan 0.000 0.534 49 Y N 0.742 121.057 120.300 0.025 0.000 2.650 49 Y HA 0.099 4.649 4.550 -0.000 0.000 0.331 49 Y C 0.951 176.865 175.900 0.022 0.000 1.165 49 Y CA -0.627 57.485 58.100 0.020 0.000 1.473 49 Y CB 0.444 38.923 38.460 0.031 0.000 1.224 49 Y HN 0.107 nan 8.280 nan 0.000 0.533 50 Q N 4.705 124.605 119.800 0.166 0.000 2.256 50 Q HA 0.533 4.873 4.340 -0.000 0.000 0.257 50 Q C -1.738 174.289 176.000 0.044 0.000 0.936 50 Q CA -0.766 55.098 55.803 0.101 0.000 0.903 50 Q CB 1.109 29.895 28.738 0.081 0.000 1.263 50 Q HN 0.728 nan 8.270 nan 0.000 0.440 51 L N 3.860 125.120 121.223 0.062 0.000 2.388 51 L HA 0.475 4.815 4.340 -0.000 0.000 0.267 51 L C -0.725 176.224 176.870 0.133 0.000 0.995 51 L CA -0.348 54.469 54.840 -0.039 0.000 0.864 51 L CB 1.522 43.556 42.059 -0.041 0.000 1.216 51 L HN 0.848 nan 8.230 nan 0.000 0.430 52 S N 0.826 116.600 115.700 0.124 0.000 2.840 52 S HA 0.465 4.935 4.470 -0.000 0.000 0.307 52 S C 0.800 175.565 174.600 0.274 0.000 1.180 52 S CA -0.548 57.808 58.200 0.260 0.000 0.846 52 S CB 1.401 64.705 63.200 0.174 0.000 1.233 52 S HN 0.103 nan 8.310 nan 0.000 0.548 53 V N 1.026 121.069 119.914 0.215 0.000 2.626 53 V HA -0.040 4.080 4.120 -0.000 0.000 0.252 53 V C 1.531 177.664 176.094 0.065 0.000 1.067 53 V CA 1.611 63.980 62.300 0.114 0.000 1.081 53 V CB -1.241 30.630 31.823 0.081 0.000 0.686 53 V HN 0.783 nan 8.190 nan 0.000 0.468 54 N N 0.343 119.095 118.700 0.088 0.000 2.322 54 N HA 0.420 5.160 4.740 -0.000 0.000 0.181 54 N C 0.445 175.999 175.510 0.073 0.000 1.088 54 N CA 0.972 54.059 53.050 0.061 0.000 0.885 54 N CB 1.292 39.807 38.487 0.047 0.000 1.013 54 N HN 0.581 nan 8.380 nan 0.000 0.472 55 A N 0.332 123.213 122.820 0.101 0.000 2.604 55 A HA 0.503 4.823 4.320 -0.000 0.000 0.295 55 A C -1.524 176.072 177.584 0.021 0.000 1.067 55 A CA -0.705 51.371 52.037 0.064 0.000 0.683 55 A CB 1.595 20.611 19.000 0.027 0.000 1.281 55 A HN 0.037 nan 8.150 nan 0.000 0.407 56 N N 0.452 119.115 118.700 -0.063 0.000 2.607 56 N HA 0.149 4.889 4.740 -0.000 0.000 0.271 56 N C 0.470 175.874 175.510 -0.177 0.000 1.142 56 N CA -0.428 52.477 53.050 -0.241 0.000 0.810 56 N CB 1.555 39.754 38.487 -0.479 0.000 1.306 56 N HN 0.695 nan 8.380 nan 0.000 0.536 57 R N 2.009 122.411 120.500 -0.163 0.000 2.103 57 R HA -0.084 4.256 4.340 -0.000 0.000 0.242 57 R C 1.536 177.677 176.300 -0.264 0.000 1.142 57 R CA 2.197 58.155 56.100 -0.236 0.000 0.960 57 R CB -0.873 29.232 30.300 -0.325 0.000 0.858 57 R HN 0.698 nan 8.270 nan 0.000 0.439 58 C N -0.145 119.046 119.300 -0.183 0.000 2.413 58 C HA -0.060 4.399 4.460 -0.000 0.000 0.276 58 C C 2.430 177.409 174.990 -0.019 0.000 1.236 58 C CA 0.544 59.525 59.018 -0.062 0.000 1.735 58 C CB -1.225 26.503 27.740 -0.021 0.000 2.031 58 C HN 0.461 nan 8.230 nan 0.000 0.474 59 L N 0.966 122.147 121.223 -0.070 0.000 2.642 59 L HA -0.104 4.236 4.340 -0.000 0.000 0.236 59 L C 2.498 179.341 176.870 -0.045 0.000 1.169 59 L CA 0.964 55.786 54.840 -0.030 0.000 0.851 59 L CB -0.676 41.359 42.059 -0.041 0.000 0.968 59 L HN 0.526 nan 8.230 nan 0.000 0.453 60 E N -1.028 119.117 120.200 -0.092 0.000 2.170 60 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 60 E C 1.948 178.467 176.600 -0.135 0.000 0.981 60 E CA 1.049 57.383 56.400 -0.111 0.000 0.830 60 E CB 0.174 29.786 29.700 -0.146 0.000 0.775 60 E HN 0.576 nan 8.360 nan 0.000 0.470 61 C N -0.417 118.774 119.300 -0.181 0.000 2.689 61 C HA 0.134 4.594 4.460 -0.000 0.000 0.336 61 C C 0.936 175.704 174.990 -0.368 0.000 1.304 61 C CA -0.382 58.460 59.018 -0.293 0.000 1.860 61 C CB -0.258 27.235 27.740 -0.411 0.000 2.405 61 C HN 0.301 nan 8.230 nan 0.000 0.557 62 H N 3.119 122.144 119.070 -0.075 0.000 2.818 62 H HA 0.419 4.975 4.556 -0.000 0.000 0.269 62 H C 0.165 175.478 175.328 -0.025 0.000 1.277 62 H CA 0.456 56.470 56.048 -0.057 0.000 1.290 62 H CB 0.103 29.824 29.762 -0.068 0.000 1.479 62 H HN 0.648 nan 8.280 nan 0.000 0.507 63 R N 1.192 121.721 120.500 0.048 0.000 2.781 63 R HA 0.615 4.955 4.340 -0.000 0.000 0.268 63 R C -1.050 175.290 176.300 0.067 0.000 1.047 63 R CA -1.129 55.026 56.100 0.092 0.000 0.925 63 R CB 2.159 32.489 30.300 0.049 0.000 1.246 63 R HN 0.181 nan 8.270 nan 0.000 0.456 64 R N -0.034 120.539 120.500 0.121 0.000 2.599 64 R HA 0.403 4.743 4.340 -0.000 0.000 0.295 64 R C -0.830 175.360 176.300 -0.182 0.000 0.963 64 R CA -0.615 55.456 56.100 -0.048 0.000 0.883 64 R CB 2.031 32.318 30.300 -0.022 0.000 1.171 64 R HN 0.757 nan 8.270 nan 0.000 0.450 65 Q N 2.169 121.779 119.800 -0.316 0.000 2.243 65 Q HA 0.384 4.724 4.340 -0.000 0.000 0.252 65 Q C -0.995 174.704 176.000 -0.501 0.000 0.909 65 Q CA -0.018 55.627 55.803 -0.262 0.000 0.922 65 Q CB 0.874 29.526 28.738 -0.142 0.000 1.215 65 Q HN 0.747 nan 8.270 nan 0.000 0.427 66 Y N 0.289 120.612 120.300 0.038 0.000 2.560 66 Y HA 0.278 4.828 4.550 -0.000 0.000 0.101 66 Y C 1.868 177.782 175.900 0.023 0.000 0.908 66 Y CA 0.472 58.593 58.100 0.036 0.000 1.810 66 Y CB 0.005 38.497 38.460 0.053 0.000 1.135 66 Y HN 0.989 nan 8.280 nan 0.000 0.244 67 S N 0.878 116.709 115.700 0.218 0.000 3.262 67 S HA -0.200 4.270 4.470 -0.000 0.000 0.384 67 S C 1.171 175.818 174.600 0.079 0.000 0.928 67 S CA 1.210 59.478 58.200 0.114 0.000 1.224 67 S CB -2.004 61.243 63.200 0.078 0.000 0.875 67 S HN 1.852 nan 8.310 nan 0.000 0.462 68 G N -0.825 108.030 108.800 0.092 0.000 2.253 68 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.251 68 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.251 68 G C 0.063 174.982 174.900 0.031 0.000 0.998 68 G CA 0.245 45.380 45.100 0.058 0.000 0.621 68 G HN 0.971 nan 8.290 nan 0.000 0.524 69 L N 0.495 121.729 121.223 0.019 0.000 2.439 69 L HA 0.692 5.032 4.340 -0.000 0.000 0.259 69 L C 0.450 177.298 176.870 -0.037 0.000 1.129 69 L CA -1.152 53.682 54.840 -0.009 0.000 0.803 69 L CB 1.554 43.605 42.059 -0.013 0.000 1.161 69 L HN -0.048 nan 8.230 nan 0.000 0.462 70 V N 0.975 120.864 119.914 -0.041 0.000 2.444 70 V HA 0.806 4.926 4.120 -0.000 0.000 0.294 70 V C -0.032 176.025 176.094 -0.062 0.000 1.022 70 V CA -0.368 61.898 62.300 -0.057 0.000 0.850 70 V CB 1.113 32.913 31.823 -0.039 0.000 0.992 70 V HN 0.896 nan 8.190 nan 0.000 0.426 71 A N 3.628 126.397 122.820 -0.086 0.000 2.532 71 A HA 0.985 5.305 4.320 -0.000 0.000 0.290 71 A C -0.173 177.360 177.584 -0.085 0.000 1.143 71 A CA -0.383 51.608 52.037 -0.078 0.000 0.728 71 A CB 1.604 20.554 19.000 -0.083 0.000 1.317 71 A HN 1.370 nan 8.150 nan 0.000 0.414 72 A N 1.918 124.695 122.820 -0.071 0.000 2.450 72 A HA 0.612 4.932 4.320 -0.000 0.000 0.255 72 A C -2.029 175.510 177.584 -0.074 0.000 1.096 72 A CA -1.069 50.929 52.037 -0.065 0.000 0.778 72 A CB -0.648 18.321 19.000 -0.052 0.000 1.031 72 A HN 0.591 nan 8.150 nan 0.000 0.494 73 P HA 0.145 nan 4.420 nan 0.000 0.271 73 P C -0.112 177.166 177.300 -0.037 0.000 1.216 73 P CA 0.026 63.086 63.100 -0.067 0.000 0.771 73 P CB 0.849 32.509 31.700 -0.066 0.000 0.864 74 M N 1.957 121.547 119.600 -0.017 0.000 2.300 74 M HA 0.249 4.729 4.480 -0.000 0.000 0.313 74 M C 0.375 176.747 176.300 0.120 0.000 0.988 74 M CA 0.224 55.551 55.300 0.046 0.000 1.012 74 M CB -0.126 32.447 32.600 -0.046 0.000 1.586 74 M HN 0.324 nan 8.290 nan 0.000 0.562 75 I N -1.575 119.006 120.570 0.018 0.000 2.841 75 I HA 0.435 4.605 4.170 -0.000 0.000 0.298 75 I C 0.009 176.073 176.117 -0.087 0.000 1.304 75 I CA -1.045 60.196 61.300 -0.097 0.000 1.019 75 I CB 1.844 39.788 38.000 -0.095 0.000 1.282 75 I HN -0.046 nan 8.210 nan 0.000 0.432 76 S N 2.987 118.637 115.700 -0.084 0.000 2.580 76 S HA 0.452 4.922 4.470 -0.000 0.000 0.274 76 S C 0.724 175.316 174.600 -0.012 0.000 1.329 76 S CA -0.632 57.577 58.200 0.015 0.000 1.036 76 S CB 1.448 64.731 63.200 0.138 0.000 0.919 76 S HN 0.716 nan 8.310 nan 0.000 0.515 77 I N 1.815 122.282 120.570 -0.172 0.000 3.083 77 I HA -0.148 4.022 4.170 -0.000 0.000 0.273 77 I C 2.282 178.335 176.117 -0.106 0.000 1.297 77 I CA 0.988 62.028 61.300 -0.433 0.000 1.452 77 I CB -0.446 37.301 38.000 -0.422 0.000 1.078 77 I HN 0.971 nan 8.210 nan 0.000 0.484 78 T N -3.710 110.888 114.554 0.074 0.000 3.072 78 T HA -0.163 4.187 4.350 -0.000 0.000 0.266 78 T C 1.338 176.126 174.700 0.146 0.000 1.127 78 T CA 0.960 63.117 62.100 0.095 0.000 1.107 78 T CB -0.508 68.395 68.868 0.060 0.000 0.910 78 T HN 0.372 nan 8.240 nan 0.000 0.513 79 H N -0.708 118.466 119.070 0.172 0.000 2.539 79 H HA 0.396 4.952 4.556 -0.000 0.000 0.267 79 H C 0.854 176.458 175.328 0.460 0.000 0.982 79 H CA -0.187 56.025 56.048 0.273 0.000 1.146 79 H CB -0.349 29.576 29.762 0.271 0.000 1.382 79 H HN 0.507 nan 8.280 nan 0.000 0.577 80 F N 0.246 120.289 119.950 0.154 0.000 2.731 80 F HA 0.116 4.643 4.527 -0.000 0.000 0.298 80 F C 0.598 176.435 175.800 0.063 0.000 1.106 80 F CA -0.453 57.609 58.000 0.103 0.000 1.329 80 F CB 0.550 39.604 39.000 0.090 0.000 1.100 80 F HN 0.083 nan 8.300 nan 0.000 0.592 81 Q N 2.048 121.986 119.800 0.229 0.000 2.288 81 Q HA 0.143 4.483 4.340 -0.000 0.000 0.254 81 Q C -0.759 175.293 176.000 0.088 0.000 0.932 81 Q CA -0.628 55.251 55.803 0.127 0.000 0.902 81 Q CB 0.881 29.669 28.738 0.084 0.000 1.203 81 Q HN 0.140 nan 8.270 nan 0.000 0.415 82 D N 1.172 121.610 120.400 0.063 0.000 2.387 82 D HA 0.154 4.794 4.640 -0.000 0.000 0.255 82 D C -0.229 176.090 176.300 0.032 0.000 1.081 82 D CA -0.879 53.147 54.000 0.043 0.000 0.994 82 D CB 0.742 41.561 40.800 0.031 0.000 1.127 82 D HN 0.353 nan 8.370 nan 0.000 0.513 83 R N -0.288 120.227 120.500 0.025 0.000 2.619 83 R HA -0.067 4.273 4.340 -0.000 0.000 0.268 83 R C -0.151 176.160 176.300 0.018 0.000 0.990 83 R CA 0.924 57.036 56.100 0.019 0.000 1.092 83 R CB 0.004 30.313 30.300 0.015 0.000 0.935 83 R HN 0.649 nan 8.270 nan 0.000 0.415 84 E N 0.827 121.036 120.200 0.015 0.000 4.289 84 E HA -0.172 4.178 4.350 -0.000 0.000 0.375 84 E C 0.659 177.270 176.600 0.018 0.000 0.624 84 E CA 0.846 57.255 56.400 0.015 0.000 1.443 84 E CB -1.422 28.286 29.700 0.013 0.000 1.807 84 E HN 1.053 nan 8.360 nan 0.000 0.378 85 G N -0.292 108.522 108.800 0.023 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 0.209 175.131 174.900 0.036 0.000 0.975 85 G CA 0.807 45.924 45.100 0.028 0.000 0.648 85 G HN 0.214 nan 8.290 nan 0.000 0.538 86 Q N -0.335 119.485 119.800 0.034 0.000 2.361 86 Q HA 0.320 4.660 4.340 -0.000 0.000 0.276 86 Q C 0.624 176.659 176.000 0.058 0.000 1.022 86 Q CA 0.268 56.093 55.803 0.037 0.000 0.898 86 Q CB 0.771 29.526 28.738 0.028 0.000 1.246 86 Q HN 0.569 nan 8.270 nan 0.000 0.410 87 M N 3.897 123.536 119.600 0.065 0.000 2.069 87 M HA 0.222 4.702 4.480 -0.000 0.000 0.349 87 M C -0.822 175.541 176.300 0.106 0.000 1.194 87 M CA -0.353 55.011 55.300 0.107 0.000 1.081 87 M CB 0.280 32.942 32.600 0.103 0.000 1.500 87 M HN 0.509 nan 8.290 nan 0.000 0.438 88 L N 3.284 124.575 121.223 0.113 0.000 2.474 88 L HA 0.238 4.578 4.340 -0.000 0.000 0.259 88 L C 1.157 178.062 176.870 0.058 0.000 1.232 88 L CA -0.068 54.801 54.840 0.049 0.000 0.821 88 L CB 0.659 42.718 42.059 -0.001 0.000 1.108 88 L HN 0.814 nan 8.230 nan 0.000 0.495 89 A N 0.618 123.420 122.820 -0.032 0.000 2.310 89 A HA 0.200 4.520 4.320 -0.000 0.000 0.230 89 A C -0.140 177.329 177.584 -0.191 0.000 1.294 89 A CA 0.452 52.455 52.037 -0.057 0.000 0.898 89 A CB -0.742 18.215 19.000 -0.071 0.000 0.917 89 A HN 0.745 nan 8.150 nan 0.000 0.491 90 D N -2.628 117.448 120.400 -0.541 0.000 2.997 90 D HA 0.026 4.666 4.640 -0.000 0.000 0.276 90 D C -0.836 174.744 176.300 -1.200 0.000 1.141 90 D CA -0.432 52.950 54.000 -1.030 0.000 0.727 90 D CB 0.548 41.112 40.800 -0.393 0.000 1.306 90 D HN -0.049 nan 8.370 nan 0.000 0.439 91 V N 1.723 120.997 119.914 -1.067 0.000 2.726 91 V HA 0.178 4.298 4.120 -0.000 0.000 0.304 91 V C 1.006 177.021 176.094 -0.131 0.000 1.115 91 V CA 0.988 63.080 62.300 -0.346 0.000 1.264 91 V CB 0.228 32.031 31.823 -0.034 0.000 0.867 91 V HN 0.567 nan 8.190 nan 0.000 0.498 92 S N 5.479 121.189 115.700 0.017 0.000 2.610 92 S HA 0.389 4.859 4.470 -0.000 0.000 0.273 92 S C -1.636 173.007 174.600 0.071 0.000 1.274 92 S CA -1.301 56.915 58.200 0.027 0.000 1.023 92 S CB 1.502 64.733 63.200 0.052 0.000 0.962 92 S HN 0.528 nan 8.310 nan 0.000 0.523 93 P HA -0.116 nan 4.420 nan 0.000 0.218 93 P C 0.335 177.708 177.300 0.122 0.000 1.148 93 P CA 1.059 64.186 63.100 0.045 0.000 0.822 93 P CB -0.044 31.633 31.700 -0.039 0.000 0.784 94 R N -0.055 120.504 120.500 0.098 0.000 2.490 94 R HA 0.238 4.578 4.340 -0.000 0.000 0.280 94 R C 0.270 176.652 176.300 0.137 0.000 1.077 94 R CA -0.122 56.045 56.100 0.112 0.000 1.065 94 R CB 0.366 30.707 30.300 0.069 0.000 1.003 94 R HN -0.032 nan 8.270 nan 0.000 0.470 95 R N 0.490 121.085 120.500 0.159 0.000 3.004 95 R HA -0.230 4.110 4.340 -0.000 0.000 0.465 95 R C 0.982 177.399 176.300 0.194 0.000 0.527 95 R CA 1.407 57.606 56.100 0.164 0.000 1.419 95 R CB -2.302 28.102 30.300 0.174 0.000 2.058 95 R HN 0.868 nan 8.270 nan 0.000 0.353 96 Y N 1.240 121.572 120.300 0.053 0.000 2.097 96 Y HA -0.041 4.509 4.550 -0.000 0.000 0.282 96 Y C 1.013 176.822 175.900 -0.152 0.000 1.152 96 Y CA 1.912 59.966 58.100 -0.076 0.000 1.136 96 Y CB -0.173 38.194 38.460 -0.154 0.000 0.975 96 Y HN 0.033 nan 8.280 nan 0.000 0.498 97 F N 0.708 120.732 119.950 0.123 0.000 2.494 97 F HA 0.098 4.625 4.527 -0.000 0.000 0.351 97 F C 1.268 177.078 175.800 0.017 0.000 1.205 97 F CA -0.517 57.497 58.000 0.023 0.000 1.125 97 F CB -0.074 38.978 39.000 0.087 0.000 1.268 97 F HN 0.178 nan 8.300 nan 0.000 0.593 98 C N -0.812 118.531 119.300 0.071 0.000 2.446 98 C HA -0.170 4.290 4.460 -0.000 0.000 0.277 98 C C 2.783 177.844 174.990 0.118 0.000 1.275 98 C CA 1.159 60.244 59.018 0.112 0.000 1.727 98 C CB -1.523 26.289 27.740 0.120 0.000 2.010 98 C HN 0.849 nan 8.230 nan 0.000 0.486 99 T N 0.825 115.458 114.554 0.131 0.000 2.946 99 T HA -0.179 4.171 4.350 -0.000 0.000 0.270 99 T C 1.649 176.395 174.700 0.077 0.000 1.129 99 T CA 1.620 63.788 62.100 0.113 0.000 1.103 99 T CB -0.467 68.476 68.868 0.125 0.000 0.839 99 T HN 0.656 nan 8.240 nan 0.000 0.544 100 A N -0.257 122.608 122.820 0.075 0.000 2.016 100 A HA 0.172 4.492 4.320 -0.000 0.000 0.217 100 A C 2.497 180.067 177.584 -0.024 0.000 1.162 100 A CA 0.999 53.054 52.037 0.031 0.000 0.662 100 A CB -0.685 18.345 19.000 0.050 0.000 0.812 100 A HN 0.697 nan 8.150 nan 0.000 0.450 101 C N -1.841 117.409 119.300 -0.084 0.000 2.937 101 C HA 0.301 4.761 4.460 -0.000 0.000 0.426 101 C C 0.432 175.276 174.990 -0.243 0.000 1.321 101 C CA -0.564 58.331 59.018 -0.204 0.000 2.082 101 C CB -0.539 26.988 27.740 -0.355 0.000 2.834 101 C HN 0.529 nan 8.230 nan 0.000 0.593 102 H N 0.845 119.923 119.070 0.014 0.000 2.519 102 H HA 0.544 5.100 4.556 -0.000 0.000 0.316 102 H C -0.597 174.718 175.328 -0.020 0.000 1.065 102 H CA 0.241 56.280 56.048 -0.014 0.000 1.264 102 H CB 1.144 30.887 29.762 -0.032 0.000 1.413 102 H HN 0.018 nan 8.280 nan 0.000 0.465 103 V N 6.841 126.809 119.914 0.089 0.000 2.555 103 V HA 0.283 4.403 4.120 -0.000 0.000 0.302 103 V C -1.852 174.241 176.094 -0.002 0.000 1.038 103 V CA -1.631 60.688 62.300 0.032 0.000 0.887 103 V CB 2.589 34.420 31.823 0.014 0.000 0.991 103 V HN 0.666 nan 8.190 nan 0.000 0.434 104 P HA 0.410 nan 4.420 nan 0.000 0.284 104 P C -1.425 175.855 177.300 -0.033 0.000 1.292 104 P CA -0.588 62.483 63.100 -0.049 0.000 0.800 104 P CB 1.422 33.095 31.700 -0.045 0.000 1.188 105 Q N -1.150 118.629 119.800 -0.036 0.000 2.456 105 Q HA 0.486 4.826 4.340 -0.000 0.000 0.284 105 Q C -0.342 175.647 176.000 -0.019 0.000 1.061 105 Q CA -0.663 55.126 55.803 -0.024 0.000 0.799 105 Q CB 2.352 31.076 28.738 -0.023 0.000 1.445 105 Q HN 0.539 nan 8.270 nan 0.000 0.411 106 T N -1.936 112.611 114.554 -0.013 0.000 2.905 106 T HA 0.385 4.735 4.350 -0.000 0.000 0.283 106 T C -0.206 174.490 174.700 -0.007 0.000 1.031 106 T CA -0.867 61.227 62.100 -0.010 0.000 1.002 106 T CB 1.032 69.895 68.868 -0.008 0.000 1.200 106 T HN 0.579 nan 8.240 nan 0.000 0.560 107 N N 0.529 119.226 118.700 -0.005 0.000 2.482 107 N HA 0.488 5.228 4.740 -0.000 0.000 0.242 107 N C -0.899 174.610 175.510 -0.002 0.000 1.100 107 N CA -0.444 52.604 53.050 -0.003 0.000 0.946 107 N CB -0.096 38.390 38.487 -0.002 0.000 1.227 107 N HN 0.970 nan 8.380 nan 0.000 0.508 108 A N 2.904 125.723 122.820 -0.001 0.000 2.427 108 A HA 0.383 4.703 4.320 -0.000 0.000 0.298 108 A C -0.717 176.869 177.584 0.002 0.000 1.036 108 A CA -0.763 51.274 52.037 -0.000 0.000 0.701 108 A CB 1.224 20.224 19.000 -0.001 0.000 1.250 108 A HN 0.646 nan 8.150 nan 0.000 0.412 109 Q N 2.076 121.877 119.800 0.003 0.000 2.294 109 Q HA 0.335 4.675 4.340 -0.000 0.000 0.257 109 Q C -2.224 173.779 176.000 0.006 0.000 0.955 109 Q CA -1.665 54.141 55.803 0.005 0.000 0.936 109 Q CB 0.717 29.458 28.738 0.005 0.000 1.188 109 Q HN 0.460 nan 8.270 nan 0.000 0.420 110 P HA -0.067 nan 4.420 nan 0.000 0.264 110 P C -0.015 177.291 177.300 0.009 0.000 1.193 110 P CA 0.367 63.472 63.100 0.009 0.000 0.763 110 P CB 0.508 32.216 31.700 0.014 0.000 0.810 111 L N 1.817 123.044 121.223 0.008 0.000 2.549 111 L HA 0.063 4.403 4.340 -0.000 0.000 0.229 111 L C 0.723 177.599 176.870 0.010 0.000 1.158 111 L CA 0.582 55.427 54.840 0.008 0.000 0.842 111 L CB -0.203 41.860 42.059 0.006 0.000 0.952 111 L HN 0.168 nan 8.230 nan 0.000 0.452 112 V N -1.171 118.750 119.914 0.012 0.000 2.950 112 V HA 0.147 4.267 4.120 -0.000 0.000 0.295 112 V C -0.188 175.918 176.094 0.021 0.000 1.297 112 V CA -0.882 61.427 62.300 0.015 0.000 0.962 112 V CB 2.507 34.338 31.823 0.014 0.000 1.081 112 V HN 0.240 nan 8.190 nan 0.000 0.432 113 T N 1.221 115.789 114.554 0.023 0.000 2.918 113 T HA 0.287 4.637 4.350 -0.000 0.000 0.302 113 T C -0.107 174.618 174.700 0.041 0.000 1.045 113 T CA -0.305 61.813 62.100 0.031 0.000 1.114 113 T CB 0.756 69.642 68.868 0.029 0.000 0.965 113 T HN 0.599 nan 8.240 nan 0.000 0.540 114 N N 1.567 120.302 118.700 0.058 0.000 2.444 114 N HA 0.140 4.880 4.740 -0.000 0.000 0.262 114 N C -0.229 175.346 175.510 0.108 0.000 0.974 114 N CA -0.453 52.645 53.050 0.081 0.000 0.933 114 N CB 1.465 40.005 38.487 0.089 0.000 1.137 114 N HN 0.720 nan 8.380 nan 0.000 0.498 115 E N 2.778 123.036 120.200 0.097 0.000 2.296 115 E HA 0.026 4.376 4.350 -0.000 0.000 0.196 115 E C -0.322 176.342 176.600 0.106 0.000 1.143 115 E CA -0.338 56.110 56.400 0.079 0.000 1.145 115 E CB -0.195 29.532 29.700 0.044 0.000 1.215 115 E HN 0.405 nan 8.360 nan 0.000 0.447 116 F N 2.468 122.432 119.950 0.023 0.000 2.529 116 F HA 0.091 4.618 4.527 -0.000 0.000 0.365 116 F C 0.263 176.083 175.800 0.033 0.000 1.102 116 F CA -0.583 57.435 58.000 0.030 0.000 1.271 116 F CB 0.497 39.526 39.000 0.048 0.000 1.120 116 F HN -0.137 nan 8.300 nan 0.000 0.579 117 R N 4.089 124.109 120.500 -0.800 0.000 2.668 117 R HA 0.241 4.581 4.340 -0.000 0.000 0.279 117 R C -1.155 174.611 176.300 -0.891 0.000 0.976 117 R CA -1.005 54.708 56.100 -0.644 0.000 0.978 117 R CB 1.126 31.239 30.300 -0.312 0.000 1.133 117 R HN 0.701 nan 8.270 nan 0.000 0.484 118 D N 1.169 121.297 120.400 -0.453 0.000 2.341 118 D HA 0.060 4.700 4.640 -0.000 0.000 0.245 118 D C 1.536 177.750 176.300 -0.143 0.000 1.106 118 D CA -0.242 53.612 54.000 -0.243 0.000 0.905 118 D CB 0.937 41.678 40.800 -0.098 0.000 1.202 118 D HN 0.426 nan 8.370 nan 0.000 0.426 119 M N 1.641 121.215 119.600 -0.042 0.000 2.065 119 M HA -0.087 4.393 4.480 -0.000 0.000 0.259 119 M C 0.265 176.553 176.300 -0.020 0.000 1.069 119 M CA 1.198 56.488 55.300 -0.016 0.000 1.110 119 M CB -0.671 31.952 32.600 0.038 0.000 1.328 119 M HN 0.212 nan 8.290 nan 0.000 0.405 120 L N 1.478 122.697 121.223 -0.008 0.000 2.312 120 L HA 0.300 4.640 4.340 -0.000 0.000 0.281 120 L C 0.525 177.381 176.870 -0.023 0.000 1.070 120 L CA -0.193 54.641 54.840 -0.010 0.000 0.805 120 L CB 0.938 42.998 42.059 0.002 0.000 1.174 120 L HN 0.516 nan 8.230 nan 0.000 0.434 121 T N 0.368 114.907 114.554 -0.025 0.000 3.389 121 T HA -0.197 4.153 4.350 -0.000 0.000 0.422 121 T C 0.033 174.702 174.700 -0.050 0.000 0.767 121 T CA -0.067 62.015 62.100 -0.030 0.000 2.199 121 T CB -2.079 66.776 68.868 -0.023 0.000 1.700 121 T HN 0.487 nan 8.240 nan 0.000 0.698 122 L N 1.668 122.856 121.223 -0.058 0.000 5.009 122 L HA 0.110 4.450 4.340 -0.000 0.000 0.250 122 L C 1.568 178.387 176.870 -0.085 0.000 1.560 122 L CA 0.644 55.433 54.840 -0.086 0.000 0.930 122 L CB -0.524 41.492 42.059 -0.072 0.000 1.457 122 L HN 0.710 nan 8.230 nan 0.000 0.414 123 M N 1.189 120.741 119.600 -0.079 0.000 2.318 123 M HA 0.422 4.902 4.480 -0.000 0.000 0.347 123 M C -2.381 173.869 176.300 -0.083 0.000 1.175 123 M CA -1.695 53.568 55.300 -0.062 0.000 1.075 123 M CB 1.627 34.203 32.600 -0.039 0.000 1.614 123 M HN -0.145 nan 8.290 nan 0.000 0.456 124 P HA 0.009 nan 4.420 nan 0.000 0.261 124 P C -0.992 176.289 177.300 -0.031 0.000 1.183 124 P CA 0.249 63.318 63.100 -0.051 0.000 0.761 124 P CB 0.217 31.911 31.700 -0.010 0.000 0.785 125 A N 3.739 126.541 122.820 -0.031 0.000 2.565 125 A HA 0.365 4.685 4.320 -0.000 0.000 0.237 125 A C 0.556 178.182 177.584 0.070 0.000 1.053 125 A CA 0.665 52.728 52.037 0.043 0.000 0.755 125 A CB -0.366 18.747 19.000 0.187 0.000 0.980 125 A HN 0.537 nan 8.150 nan 0.000 0.506 126 S N 2.043 117.775 115.700 0.053 0.000 2.668 126 S HA 0.462 4.932 4.470 -0.000 0.000 0.277 126 S C -0.008 174.615 174.600 0.038 0.000 1.170 126 S CA -0.817 57.409 58.200 0.044 0.000 0.994 126 S CB 1.179 64.395 63.200 0.026 0.000 1.051 126 S HN 0.688 nan 8.310 nan 0.000 0.484 127 N N 2.660 121.381 118.700 0.036 0.000 2.511 127 N HA 0.396 5.136 4.740 -0.000 0.000 0.190 127 N C 0.757 176.275 175.510 0.013 0.000 1.037 127 N CA 1.136 54.200 53.050 0.023 0.000 0.895 127 N CB -0.059 38.440 38.487 0.020 0.000 1.149 127 N HN 1.040 nan 8.380 nan 0.000 0.437 128 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