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 1wo8_1_E DATA FIRST_RESID 2 DATA SEQUENCE KALALIAHDA KKDEMVAFCL RHKDVLARYP LLATGTTGAR IQEATGLAVE DATA SEQUENCE RVLSGPLGGD LQIGARVAEG KVLAVVFLQD PLTAKPHEPD VQALMRVCNV DATA SEQUENCE HGVPLATNLV AAEALIAWIR KG 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.674 176.600 0.124 0.000 0.988 2 K CA 0.000 56.338 56.287 0.085 0.000 0.838 2 K CB 0.000 32.557 32.500 0.096 0.000 1.064 3 A N 2.322 125.198 122.820 0.093 0.000 2.256 3 A HA 0.785 5.107 4.320 0.003 0.000 0.318 3 A C -0.754 176.878 177.584 0.081 0.000 1.103 3 A CA -0.651 51.446 52.037 0.100 0.000 0.860 3 A CB 0.524 19.560 19.000 0.059 0.000 1.182 3 A HN 0.563 nan 8.150 nan 0.000 0.501 4 L N 1.118 122.381 121.223 0.065 0.000 2.287 4 L HA 0.564 4.906 4.340 0.003 0.000 0.287 4 L C 0.409 177.289 176.870 0.017 0.000 1.022 4 L CA -0.458 54.390 54.840 0.014 0.000 0.814 4 L CB 1.515 43.549 42.059 -0.042 0.000 1.217 4 L HN 0.780 nan 8.230 nan 0.000 0.420 5 A N 5.743 128.565 122.820 0.003 0.000 2.309 5 A HA 0.788 5.110 4.320 0.003 0.000 0.298 5 A C -0.613 176.950 177.584 -0.035 0.000 1.165 5 A CA -0.390 51.634 52.037 -0.022 0.000 0.821 5 A CB 0.536 19.514 19.000 -0.037 0.000 1.102 5 A HN 0.693 nan 8.150 nan 0.000 0.500 6 L N 3.454 124.646 121.223 -0.052 0.000 2.376 6 L HA 0.603 4.945 4.340 0.003 0.000 0.275 6 L C -0.929 175.857 176.870 -0.141 0.000 0.987 6 L CA -0.075 54.729 54.840 -0.059 0.000 0.828 6 L CB 1.362 43.426 42.059 0.009 0.000 1.249 6 L HN 0.593 nan 8.230 nan 0.000 0.409 7 I N 2.524 122.955 120.570 -0.231 0.000 2.619 7 I HA 0.807 4.979 4.170 0.003 0.000 0.292 7 I C -0.509 175.453 176.117 -0.259 0.000 1.100 7 I CA -0.615 60.445 61.300 -0.400 0.000 1.043 7 I CB 2.376 39.774 38.000 -1.003 0.000 1.239 7 I HN 0.645 nan 8.210 nan 0.000 0.420 8 A N 3.952 126.687 122.820 -0.142 0.000 2.427 8 A HA 0.593 4.915 4.320 0.003 0.000 0.298 8 A C -1.111 176.544 177.584 0.118 0.000 1.036 8 A CA -0.464 51.578 52.037 0.009 0.000 0.701 8 A CB 0.684 19.699 19.000 0.025 0.000 1.250 8 A HN 0.839 nan 8.150 nan 0.000 0.412 9 H N 0.907 120.100 119.070 0.204 0.000 2.757 9 H HA 0.040 4.598 4.556 0.003 0.000 0.370 9 H C 0.350 175.740 175.328 0.104 0.000 1.172 9 H CA -0.373 55.784 56.048 0.182 0.000 1.426 9 H CB 0.944 30.818 29.762 0.185 0.000 1.438 9 H HN 0.762 nan 8.280 nan 0.000 0.612 10 D N 1.835 122.366 120.400 0.218 0.000 2.133 10 D HA -0.206 4.436 4.640 0.003 0.000 0.192 10 D C 1.944 178.304 176.300 0.101 0.000 1.001 10 D CA 1.694 55.767 54.000 0.122 0.000 0.844 10 D CB -0.480 40.370 40.800 0.084 0.000 0.944 10 D HN 0.661 nan 8.370 nan 0.000 0.447 11 A N -0.082 122.802 122.820 0.106 0.000 2.216 11 A HA -0.106 4.216 4.320 0.003 0.000 0.214 11 A C 1.535 179.165 177.584 0.076 0.000 1.160 11 A CA 1.067 53.151 52.037 0.077 0.000 0.725 11 A CB 0.045 19.085 19.000 0.065 0.000 0.784 11 A HN -0.004 nan 8.150 nan 0.000 0.472 12 K N -0.735 119.722 120.400 0.095 0.000 2.447 12 K HA 0.195 4.517 4.320 0.003 0.000 0.205 12 K C 0.863 177.501 176.600 0.064 0.000 1.059 12 K CA 0.006 56.336 56.287 0.071 0.000 1.065 12 K CB 0.397 32.938 32.500 0.068 0.000 0.885 12 K HN 0.431 nan 8.250 nan 0.000 0.545 13 K N 1.029 121.471 120.400 0.069 0.000 2.097 13 K HA -0.103 4.219 4.320 0.003 0.000 0.205 13 K C 1.004 177.637 176.600 0.056 0.000 1.050 13 K CA 1.320 57.642 56.287 0.059 0.000 0.938 13 K CB 0.167 32.701 32.500 0.056 0.000 0.718 13 K HN 0.032 nan 8.250 nan 0.000 0.442 14 D N 0.666 121.098 120.400 0.052 0.000 2.144 14 D HA -0.169 4.473 4.640 0.003 0.000 0.200 14 D C 1.757 178.094 176.300 0.063 0.000 0.978 14 D CA 1.010 55.041 54.000 0.051 0.000 0.833 14 D CB 0.010 40.836 40.800 0.042 0.000 0.961 14 D HN 0.308 nan 8.370 nan 0.000 0.470 15 E N -0.186 120.052 120.200 0.062 0.000 2.077 15 E HA -0.191 4.161 4.350 0.003 0.000 0.193 15 E C 1.976 178.641 176.600 0.108 0.000 0.989 15 E CA 0.743 57.187 56.400 0.073 0.000 0.800 15 E CB 0.008 29.736 29.700 0.047 0.000 0.746 15 E HN 0.022 nan 8.360 nan 0.000 0.452 16 M N 0.151 119.803 119.600 0.087 0.000 2.117 16 M HA -0.119 4.363 4.480 0.003 0.000 0.262 16 M C 1.968 178.377 176.300 0.182 0.000 1.065 16 M CA 1.334 56.705 55.300 0.119 0.000 1.114 16 M CB -0.243 32.396 32.600 0.066 0.000 1.361 16 M HN 0.053 nan 8.290 nan 0.000 0.408 17 V N 0.675 120.660 119.914 0.117 0.000 2.295 17 V HA -0.262 3.860 4.120 0.003 0.000 0.246 17 V C 2.611 178.764 176.094 0.100 0.000 1.049 17 V CA 1.924 64.282 62.300 0.096 0.000 1.024 17 V CB -1.719 30.141 31.823 0.061 0.000 0.648 17 V HN 0.657 nan 8.190 nan 0.000 0.447 18 A N -0.575 122.307 122.820 0.103 0.000 1.902 18 A HA -0.245 4.077 4.320 0.003 0.000 0.217 18 A C 2.112 179.757 177.584 0.102 0.000 1.181 18 A CA 2.032 54.117 52.037 0.080 0.000 0.623 18 A CB -0.720 18.326 19.000 0.076 0.000 0.818 18 A HN 0.549 nan 8.150 nan 0.000 0.443 19 F N 0.516 120.487 119.950 0.034 0.000 2.102 19 F HA -0.242 4.286 4.527 0.002 0.000 0.298 19 F C 2.396 178.257 175.800 0.102 0.000 1.105 19 F CA 1.825 59.877 58.000 0.087 0.000 1.239 19 F CB -0.657 38.411 39.000 0.114 0.000 0.991 19 F HN 0.289 nan 8.300 nan 0.000 0.474 20 C N 0.457 119.838 119.300 0.134 0.000 2.435 20 C HA -0.099 4.363 4.460 0.003 0.000 0.279 20 C C 2.854 177.807 174.990 -0.062 0.000 1.321 20 C CA 0.755 59.783 59.018 0.015 0.000 1.752 20 C CB -1.420 26.387 27.740 0.112 0.000 1.959 20 C HN 0.541 nan 8.230 nan 0.000 0.500 21 L N 0.081 121.275 121.223 -0.048 0.000 2.027 21 L HA -0.142 4.200 4.340 0.003 0.000 0.206 21 L C 2.881 179.663 176.870 -0.146 0.000 1.074 21 L CA 1.431 56.231 54.840 -0.068 0.000 0.745 21 L CB -0.551 41.485 42.059 -0.039 0.000 0.898 21 L HN 0.273 nan 8.230 nan 0.000 0.433 22 R N -0.888 119.463 120.500 -0.247 0.000 2.096 22 R HA -0.159 4.183 4.340 0.003 0.000 0.240 22 R C 1.406 177.372 176.300 -0.555 0.000 1.139 22 R CA 1.332 57.166 56.100 -0.443 0.000 0.952 22 R CB -0.047 29.871 30.300 -0.636 0.000 0.854 22 R HN 0.416 nan 8.270 nan 0.000 0.436 23 H N -0.812 118.090 119.070 -0.280 0.000 2.487 23 H HA 0.089 4.647 4.556 0.003 0.000 0.290 23 H C 0.986 176.211 175.328 -0.170 0.000 1.081 23 H CA -0.032 55.853 56.048 -0.272 0.000 1.116 23 H CB 0.523 29.990 29.762 -0.492 0.000 1.560 23 H HN 0.229 nan 8.280 nan 0.000 0.548 24 K N 1.149 121.513 120.400 -0.061 0.000 2.059 24 K HA -0.181 4.141 4.320 0.003 0.000 0.212 24 K C 0.979 177.584 176.600 0.007 0.000 1.050 24 K CA 1.825 58.100 56.287 -0.021 0.000 0.927 24 K CB 0.248 32.731 32.500 -0.029 0.000 0.714 24 K HN 0.144 nan 8.250 nan 0.000 0.447 25 D N 0.168 120.570 120.400 0.004 0.000 2.123 25 D HA -0.150 4.492 4.640 0.003 0.000 0.196 25 D C 2.000 178.328 176.300 0.046 0.000 0.992 25 D CA 1.350 55.361 54.000 0.018 0.000 0.833 25 D CB -0.131 40.675 40.800 0.011 0.000 0.954 25 D HN 0.123 nan 8.370 nan 0.000 0.455 26 V N 1.110 121.061 119.914 0.061 0.000 2.407 26 V HA -0.149 3.973 4.120 0.003 0.000 0.245 26 V C 2.669 178.859 176.094 0.161 0.000 1.041 26 V CA 0.840 63.201 62.300 0.102 0.000 1.040 26 V CB -0.383 31.479 31.823 0.065 0.000 0.671 26 V HN 0.150 nan 8.190 nan 0.000 0.455 27 L N 0.467 121.749 121.223 0.098 0.000 2.083 27 L HA -0.138 4.204 4.340 0.003 0.000 0.209 27 L C 2.726 179.692 176.870 0.160 0.000 1.083 27 L CA 1.490 56.400 54.840 0.117 0.000 0.752 27 L CB -0.833 41.261 42.059 0.059 0.000 0.899 27 L HN 0.360 nan 8.230 nan 0.000 0.433 28 A N 0.303 123.183 122.820 0.100 0.000 2.084 28 A HA -0.212 4.110 4.320 0.003 0.000 0.221 28 A C 2.259 179.883 177.584 0.066 0.000 1.161 28 A CA 1.452 53.531 52.037 0.070 0.000 0.653 28 A CB -0.525 18.497 19.000 0.036 0.000 0.802 28 A HN 0.412 nan 8.150 nan 0.000 0.457 29 R N -2.277 118.280 120.500 0.095 0.000 2.307 29 R HA 0.107 4.449 4.340 0.003 0.000 0.199 29 R C -0.632 175.551 176.300 -0.194 0.000 1.000 29 R CA 0.312 56.382 56.100 -0.051 0.000 1.023 29 R CB -0.034 30.201 30.300 -0.107 0.000 0.908 29 R HN 0.586 nan 8.270 nan 0.000 0.473 30 Y N -0.168 120.133 120.300 0.001 0.000 2.562 30 Y HA 0.371 4.924 4.550 0.004 0.000 0.343 30 Y C -2.242 173.663 175.900 0.008 0.000 1.025 30 Y CA -3.592 54.511 58.100 0.005 0.000 1.082 30 Y CB 0.922 39.390 38.460 0.014 0.000 1.264 30 Y HN -0.236 nan 8.280 nan 0.000 0.478 31 P HA 0.214 nan 4.420 nan 0.000 0.271 31 P C -1.025 176.337 177.300 0.103 0.000 1.226 31 P CA 0.107 63.263 63.100 0.094 0.000 0.765 31 P CB 0.446 32.187 31.700 0.068 0.000 0.835 32 L N 3.890 125.156 121.223 0.072 0.000 2.309 32 L HA 0.580 4.922 4.340 0.003 0.000 0.282 32 L C -0.190 176.699 176.870 0.031 0.000 1.036 32 L CA -0.920 53.955 54.840 0.057 0.000 0.806 32 L CB 1.257 43.349 42.059 0.056 0.000 1.220 32 L HN 0.241 nan 8.230 nan 0.000 0.429 33 L N 3.381 124.614 121.223 0.017 0.000 2.409 33 L HA 0.905 5.247 4.340 0.003 0.000 0.272 33 L C -0.811 176.043 176.870 -0.025 0.000 0.980 33 L CA -0.057 54.780 54.840 -0.004 0.000 0.826 33 L CB 1.665 43.720 42.059 -0.007 0.000 1.268 33 L HN 0.713 nan 8.230 nan 0.000 0.407 34 A N 1.928 124.726 122.820 -0.036 0.000 2.587 34 A HA 0.760 5.082 4.320 0.003 0.000 0.293 34 A C -0.439 177.101 177.584 -0.073 0.000 1.087 34 A CA -0.137 51.863 52.037 -0.062 0.000 0.692 34 A CB 1.153 20.129 19.000 -0.041 0.000 1.291 34 A HN 0.784 nan 8.150 nan 0.000 0.407 35 T N -0.215 114.273 114.554 -0.109 0.000 2.900 35 T HA 0.410 4.762 4.350 0.003 0.000 0.307 35 T C 1.605 176.265 174.700 -0.067 0.000 1.065 35 T CA 0.184 62.222 62.100 -0.103 0.000 1.105 35 T CB 0.766 69.546 68.868 -0.145 0.000 0.979 35 T HN 1.626 nan 8.240 nan 0.000 0.544 36 G N 1.569 110.336 108.800 -0.055 0.000 2.681 36 G HA2 -0.303 3.659 3.960 0.003 0.000 0.220 36 G HA3 -0.303 3.659 3.960 0.003 0.000 0.220 36 G C 1.501 176.386 174.900 -0.025 0.000 1.210 36 G CA 1.581 46.659 45.100 -0.036 0.000 0.783 36 G HN 0.795 nan 8.290 nan 0.000 0.609 37 T N 0.336 114.875 114.554 -0.024 0.000 2.812 37 T HA -0.059 4.293 4.350 0.003 0.000 0.264 37 T C 2.593 177.290 174.700 -0.005 0.000 1.042 37 T CA 1.707 63.802 62.100 -0.009 0.000 1.140 37 T CB -0.547 68.320 68.868 -0.001 0.000 0.870 37 T HN 0.301 nan 8.240 nan 0.000 0.445 38 T N 1.361 115.906 114.554 -0.014 0.000 2.720 38 T HA -0.065 4.287 4.350 0.003 0.000 0.268 38 T C 2.289 176.986 174.700 -0.004 0.000 1.037 38 T CA 1.418 63.512 62.100 -0.010 0.000 1.144 38 T CB -0.858 67.987 68.868 -0.039 0.000 0.864 38 T HN 0.531 nan 8.240 nan 0.000 0.444 39 G N 0.952 109.744 108.800 -0.014 0.000 2.418 39 G HA2 -0.052 3.910 3.960 0.003 0.000 0.217 39 G HA3 -0.052 3.910 3.960 0.003 0.000 0.217 39 G C 1.829 176.731 174.900 0.003 0.000 1.158 39 G CA 0.932 46.029 45.100 -0.005 0.000 0.771 39 G HN 0.581 nan 8.290 nan 0.000 0.545 40 A N 0.768 123.589 122.820 0.001 0.000 1.902 40 A HA -0.032 4.290 4.320 0.003 0.000 0.217 40 A C 2.508 180.099 177.584 0.010 0.000 1.181 40 A CA 1.596 53.636 52.037 0.005 0.000 0.623 40 A CB -0.316 18.686 19.000 0.002 0.000 0.818 40 A HN 0.225 nan 8.150 nan 0.000 0.443 41 R N -0.320 120.188 120.500 0.014 0.000 2.096 41 R HA -0.017 4.325 4.340 0.003 0.000 0.235 41 R C 2.007 178.322 176.300 0.025 0.000 1.127 41 R CA 1.325 57.437 56.100 0.020 0.000 0.968 41 R CB -0.898 29.417 30.300 0.025 0.000 0.861 41 R HN 0.660 nan 8.270 nan 0.000 0.440 42 I N 1.251 121.837 120.570 0.027 0.000 2.179 42 I HA -0.303 3.869 4.170 0.003 0.000 0.242 42 I C 2.528 178.661 176.117 0.026 0.000 1.088 42 I CA 1.390 62.711 61.300 0.035 0.000 1.357 42 I CB -0.349 37.676 38.000 0.042 0.000 1.051 42 I HN 0.189 nan 8.210 nan 0.000 0.409 43 Q N 0.601 120.412 119.800 0.020 0.000 2.061 43 Q HA -0.251 4.091 4.340 0.003 0.000 0.204 43 Q C 2.083 178.091 176.000 0.013 0.000 0.984 43 Q CA 1.704 57.516 55.803 0.015 0.000 0.846 43 Q CB -0.230 28.515 28.738 0.011 0.000 0.902 43 Q HN 0.579 nan 8.270 nan 0.000 0.421 44 E N 0.353 120.561 120.200 0.013 0.000 2.150 44 E HA -0.132 4.220 4.350 0.003 0.000 0.193 44 E C 1.712 178.319 176.600 0.011 0.000 0.985 44 E CA 0.966 57.372 56.400 0.011 0.000 0.814 44 E CB -0.034 29.672 29.700 0.011 0.000 0.752 44 E HN 0.332 nan 8.360 nan 0.000 0.466 45 A N 0.931 123.760 122.820 0.014 0.000 2.095 45 A HA -0.020 4.302 4.320 0.003 0.000 0.212 45 A C 2.188 179.778 177.584 0.010 0.000 1.162 45 A CA 1.240 53.286 52.037 0.014 0.000 0.753 45 A CB -0.029 18.982 19.000 0.019 0.000 0.840 45 A HN 0.313 nan 8.150 nan 0.000 0.468 46 T N -6.451 108.110 114.554 0.012 0.000 2.955 46 T HA 0.424 4.776 4.350 0.003 0.000 0.251 46 T C 1.490 176.194 174.700 0.007 0.000 1.002 46 T CA 1.161 63.266 62.100 0.008 0.000 0.970 46 T CB 0.382 69.257 68.868 0.012 0.000 1.091 46 T HN 1.588 nan 8.240 nan 0.000 0.495 47 G N 1.664 110.469 108.800 0.009 0.000 2.199 47 G HA2 -0.207 3.755 3.960 0.003 0.000 0.254 47 G HA3 -0.207 3.755 3.960 0.003 0.000 0.254 47 G C 0.002 174.908 174.900 0.010 0.000 0.982 47 G CA 0.138 45.243 45.100 0.008 0.000 0.632 47 G HN 0.658 nan 8.290 nan 0.000 0.529 48 L N 1.197 122.429 121.223 0.015 0.000 2.485 48 L HA 0.470 4.812 4.340 0.003 0.000 0.275 48 L C 1.262 178.144 176.870 0.019 0.000 1.207 48 L CA 0.193 55.045 54.840 0.020 0.000 0.855 48 L CB 0.765 42.841 42.059 0.029 0.000 1.114 48 L HN 0.390 nan 8.230 nan 0.000 0.485 49 A N 4.205 127.037 122.820 0.020 0.000 2.362 49 A HA 0.581 4.903 4.320 0.003 0.000 0.276 49 A C -0.472 177.125 177.584 0.022 0.000 1.153 49 A CA -0.342 51.705 52.037 0.017 0.000 0.813 49 A CB 0.394 19.403 19.000 0.014 0.000 1.081 49 A HN 0.421 nan 8.150 nan 0.000 0.507 50 V N 2.956 122.880 119.914 0.017 0.000 2.638 50 V HA 0.289 4.411 4.120 0.003 0.000 0.306 50 V C 0.073 176.172 176.094 0.008 0.000 1.052 50 V CA -0.720 61.589 62.300 0.016 0.000 0.885 50 V CB 1.748 33.580 31.823 0.015 0.000 0.999 50 V HN 0.998 nan 8.190 nan 0.000 0.424 51 E N 4.584 124.788 120.200 0.007 0.000 2.180 51 E HA 0.297 4.649 4.350 0.003 0.000 0.283 51 E C -0.405 176.191 176.600 -0.007 0.000 1.061 51 E CA -0.494 55.906 56.400 0.001 0.000 0.861 51 E CB 0.571 30.272 29.700 0.002 0.000 1.056 51 E HN 0.512 nan 8.360 nan 0.000 0.407 52 R N 3.062 123.556 120.500 -0.010 0.000 2.265 52 R HA 0.269 4.611 4.340 0.003 0.000 0.319 52 R C 0.184 176.471 176.300 -0.022 0.000 1.006 52 R CA -0.600 55.489 56.100 -0.018 0.000 0.880 52 R CB 1.404 31.695 30.300 -0.015 0.000 1.077 52 R HN 0.392 nan 8.270 nan 0.000 0.454 53 V N 0.894 120.789 119.914 -0.031 0.000 3.488 53 V HA 0.518 4.640 4.120 0.003 0.000 0.291 53 V C 0.542 176.614 176.094 -0.037 0.000 1.163 53 V CA -1.146 61.134 62.300 -0.032 0.000 0.971 53 V CB 0.373 32.173 31.823 -0.038 0.000 1.245 53 V HN 0.512 nan 8.190 nan 0.000 0.456 54 L N 1.683 122.883 121.223 -0.038 0.000 2.474 54 L HA 0.331 4.673 4.340 0.003 0.000 0.259 54 L C 1.142 177.976 176.870 -0.060 0.000 1.232 54 L CA 0.271 55.086 54.840 -0.042 0.000 0.821 54 L CB 0.696 42.733 42.059 -0.037 0.000 1.108 54 L HN 1.038 nan 8.230 nan 0.000 0.495 55 S N 0.004 115.667 115.700 -0.063 0.000 2.589 55 S HA 0.107 4.579 4.470 0.003 0.000 0.265 55 S C 1.183 175.703 174.600 -0.135 0.000 1.342 55 S CA -0.304 57.844 58.200 -0.086 0.000 1.005 55 S CB 1.167 64.324 63.200 -0.071 0.000 0.909 55 S HN 0.778 nan 8.310 nan 0.000 0.555 56 G N 1.399 110.077 108.800 -0.204 0.000 2.446 56 G HA2 -0.113 3.849 3.960 0.003 0.000 0.217 56 G HA3 -0.113 3.849 3.960 0.003 0.000 0.217 56 G C -0.978 173.663 174.900 -0.432 0.000 1.168 56 G CA 0.817 45.711 45.100 -0.344 0.000 0.771 56 G HN 0.673 nan 8.290 nan 0.000 0.551 57 P HA -0.039 nan 4.420 nan 0.000 0.218 57 P C 1.724 178.981 177.300 -0.073 0.000 1.148 57 P CA 0.787 63.775 63.100 -0.188 0.000 0.822 57 P CB -0.082 31.575 31.700 -0.072 0.000 0.784 58 L N -3.103 118.074 121.223 -0.077 0.000 2.591 58 L HA 0.253 4.595 4.340 0.003 0.000 0.228 58 L C 1.402 178.253 176.870 -0.032 0.000 1.133 58 L CA 0.751 55.568 54.840 -0.039 0.000 0.880 58 L CB -0.618 41.420 42.059 -0.035 0.000 1.033 58 L HN 0.156 nan 8.230 nan 0.000 0.450 59 G N -0.951 107.823 108.800 -0.044 0.000 2.183 59 G HA2 -0.200 3.762 3.960 0.003 0.000 0.168 59 G HA3 -0.200 3.762 3.960 0.003 0.000 0.168 59 G C 0.894 175.775 174.900 -0.032 0.000 1.008 59 G CA -0.090 44.996 45.100 -0.022 0.000 0.677 59 G HN 0.347 nan 8.290 nan 0.000 0.498 60 G N 0.612 109.376 108.800 -0.059 0.000 2.450 60 G HA2 -0.084 3.878 3.960 0.003 0.000 0.220 60 G HA3 -0.084 3.878 3.960 0.003 0.000 0.220 60 G C 1.189 176.051 174.900 -0.063 0.000 1.130 60 G CA 1.783 46.844 45.100 -0.065 0.000 0.760 60 G HN 0.437 nan 8.290 nan 0.000 0.557 61 D N 0.350 120.721 120.400 -0.049 0.000 2.178 61 D HA -0.042 4.600 4.640 0.003 0.000 0.202 61 D C 2.596 178.903 176.300 0.012 0.000 0.974 61 D CA 0.368 54.359 54.000 -0.016 0.000 0.841 61 D CB -0.142 40.706 40.800 0.080 0.000 0.953 61 D HN 0.308 nan 8.370 nan 0.000 0.478 62 L N 0.254 121.485 121.223 0.015 0.000 2.156 62 L HA -0.106 4.236 4.340 0.003 0.000 0.208 62 L C 2.368 179.239 176.870 0.001 0.000 1.095 62 L CA 0.858 55.709 54.840 0.018 0.000 0.770 62 L CB -0.399 41.672 42.059 0.020 0.000 0.914 62 L HN 0.032 nan 8.230 nan 0.000 0.439 63 Q N 0.189 119.982 119.800 -0.012 0.000 2.084 63 Q HA -0.169 4.173 4.340 0.003 0.000 0.202 63 Q C 2.317 178.304 176.000 -0.022 0.000 0.978 63 Q CA 1.399 57.192 55.803 -0.018 0.000 0.844 63 Q CB -0.016 28.708 28.738 -0.024 0.000 0.898 63 Q HN 0.525 nan 8.270 nan 0.000 0.426 64 I N 0.081 120.633 120.570 -0.030 0.000 2.353 64 I HA -0.150 4.022 4.170 0.003 0.000 0.248 64 I C 2.294 178.400 176.117 -0.018 0.000 1.119 64 I CA 0.964 62.244 61.300 -0.033 0.000 1.417 64 I CB -0.524 37.441 38.000 -0.059 0.000 1.078 64 I HN 0.275 nan 8.210 nan 0.000 0.421 65 G N 0.641 109.439 108.800 -0.003 0.000 2.422 65 G HA2 -0.233 3.729 3.960 0.003 0.000 0.218 65 G HA3 -0.233 3.729 3.960 0.003 0.000 0.218 65 G C 1.857 176.750 174.900 -0.012 0.000 1.146 65 G CA 0.834 45.940 45.100 0.011 0.000 0.769 65 G HN 0.482 nan 8.290 nan 0.000 0.547 66 A N 0.880 123.691 122.820 -0.016 0.000 1.898 66 A HA -0.000 4.322 4.320 0.003 0.000 0.216 66 A C 2.490 180.042 177.584 -0.054 0.000 1.181 66 A CA 1.447 53.466 52.037 -0.029 0.000 0.620 66 A CB -0.338 18.651 19.000 -0.018 0.000 0.819 66 A HN 0.250 nan 8.150 nan 0.000 0.442 67 R N -0.364 120.111 120.500 -0.042 0.000 2.094 67 R HA -0.151 4.191 4.340 0.003 0.000 0.239 67 R C 2.129 178.385 176.300 -0.073 0.000 1.137 67 R CA 1.663 57.736 56.100 -0.045 0.000 0.943 67 R CB -1.355 28.928 30.300 -0.027 0.000 0.850 67 R HN 0.414 nan 8.270 nan 0.000 0.433 68 V N 1.405 121.279 119.914 -0.068 0.000 2.282 68 V HA -0.283 3.839 4.120 0.003 0.000 0.249 68 V C 2.612 178.548 176.094 -0.264 0.000 1.057 68 V CA 2.077 64.323 62.300 -0.090 0.000 1.032 68 V CB -0.930 30.876 31.823 -0.029 0.000 0.645 68 V HN 0.426 nan 8.190 nan 0.000 0.447 69 A N -0.456 122.173 122.820 -0.318 0.000 1.972 69 A HA -0.229 4.093 4.320 0.003 0.000 0.219 69 A C 2.021 179.282 177.584 -0.537 0.000 1.169 69 A CA 1.751 53.390 52.037 -0.662 0.000 0.635 69 A CB -0.452 18.414 19.000 -0.224 0.000 0.810 69 A HN 0.685 nan 8.150 nan 0.000 0.446 70 E N -1.217 118.835 120.200 -0.245 0.000 2.502 70 E HA 0.257 4.609 4.350 0.003 0.000 0.194 70 E C 1.023 177.562 176.600 -0.102 0.000 1.062 70 E CA 0.206 56.527 56.400 -0.132 0.000 0.867 70 E CB -0.197 29.460 29.700 -0.070 0.000 0.888 70 E HN 0.728 nan 8.360 nan 0.000 0.510 71 G N 2.217 110.932 108.800 -0.142 0.000 2.160 71 G HA2 -0.336 3.626 3.960 0.003 0.000 0.251 71 G HA3 -0.336 3.626 3.960 0.003 0.000 0.251 71 G C 0.571 175.463 174.900 -0.013 0.000 1.008 71 G CA 0.496 45.565 45.100 -0.051 0.000 0.724 71 G HN 0.278 nan 8.290 nan 0.000 0.514 72 K N -0.702 119.684 120.400 -0.023 0.000 2.397 72 K HA 0.423 4.745 4.320 0.003 0.000 0.202 72 K C 0.241 176.851 176.600 0.017 0.000 1.022 72 K CA 0.050 56.338 56.287 0.001 0.000 1.141 72 K CB 1.347 33.843 32.500 -0.007 0.000 0.857 72 K HN 0.259 nan 8.250 nan 0.000 0.514 73 V N 1.887 121.813 119.914 0.019 0.000 2.531 73 V HA 0.094 4.216 4.120 0.003 0.000 0.301 73 V C 0.480 176.613 176.094 0.065 0.000 1.034 73 V CA -0.586 61.736 62.300 0.036 0.000 0.865 73 V CB 1.790 33.623 31.823 0.017 0.000 0.995 73 V HN 0.077 nan 8.190 nan 0.000 0.424 74 L N 4.693 125.969 121.223 0.088 0.000 2.127 74 L HA 0.620 4.962 4.340 0.003 0.000 0.203 74 L C 0.747 177.701 176.870 0.140 0.000 1.080 74 L CA 1.955 56.874 54.840 0.131 0.000 0.768 74 L CB 0.055 42.201 42.059 0.145 0.000 0.924 74 L HN 0.834 nan 8.230 nan 0.000 0.444 75 A N -1.948 120.923 122.820 0.086 0.000 2.608 75 A HA 0.662 4.984 4.320 0.003 0.000 0.292 75 A C -1.655 175.946 177.584 0.028 0.000 1.066 75 A CA -0.446 51.630 52.037 0.064 0.000 0.676 75 A CB 1.207 20.269 19.000 0.103 0.000 1.277 75 A HN -0.167 nan 8.150 nan 0.000 0.413 76 V N 0.757 120.681 119.914 0.016 0.000 2.588 76 V HA 0.562 4.684 4.120 0.003 0.000 0.304 76 V C -0.700 175.399 176.094 0.008 0.000 1.042 76 V CA -0.590 61.719 62.300 0.014 0.000 0.877 76 V CB 1.703 33.547 31.823 0.035 0.000 0.996 76 V HN 0.740 nan 8.190 nan 0.000 0.425 77 V N 5.654 125.562 119.914 -0.009 0.000 2.313 77 V HA 0.431 4.553 4.120 0.003 0.000 0.278 77 V C -0.863 175.234 176.094 0.003 0.000 1.017 77 V CA -0.334 61.938 62.300 -0.047 0.000 0.823 77 V CB 1.262 33.011 31.823 -0.123 0.000 1.010 77 V HN 0.695 nan 8.190 nan 0.000 0.443 78 F N 6.603 126.468 119.950 -0.143 0.000 2.443 78 F HA 0.543 5.071 4.527 0.003 0.000 0.369 78 F C -0.205 175.482 175.800 -0.189 0.000 1.090 78 F CA -1.661 56.245 58.000 -0.157 0.000 1.129 78 F CB 1.081 39.999 39.000 -0.136 0.000 1.367 78 F HN 0.296 nan 8.300 nan 0.000 0.465 79 L N 6.344 127.676 121.223 0.183 0.000 2.454 79 L HA 0.231 4.573 4.340 0.003 0.000 0.284 79 L C 0.224 177.105 176.870 0.018 0.000 1.139 79 L CA -0.032 54.827 54.840 0.031 0.000 0.911 79 L CB 0.102 42.151 42.059 -0.018 0.000 1.262 79 L HN 0.500 nan 8.230 nan 0.000 0.453 80 Q N 1.534 121.252 119.800 -0.136 0.000 2.260 80 Q HA 0.218 4.560 4.340 0.003 0.000 0.242 80 Q C -0.533 175.524 176.000 0.094 0.000 0.932 80 Q CA -0.690 54.994 55.803 -0.198 0.000 0.891 80 Q CB 1.685 30.191 28.738 -0.387 0.000 1.222 80 Q HN 0.306 nan 8.270 nan 0.000 0.453 81 D N 1.960 122.590 120.400 0.384 0.000 2.443 81 D HA 0.152 4.794 4.640 0.003 0.000 0.221 81 D C -1.807 174.542 176.300 0.081 0.000 1.097 81 D CA -2.285 51.823 54.000 0.180 0.000 0.865 81 D CB 1.100 41.992 40.800 0.154 0.000 1.034 81 D HN 0.243 nan 8.370 nan 0.000 0.511 82 P HA 0.025 nan 4.420 nan 0.000 0.245 82 P C 0.869 178.160 177.300 -0.015 0.000 1.212 82 P CA 0.249 63.344 63.100 -0.007 0.000 0.774 82 P CB 0.389 32.078 31.700 -0.019 0.000 0.999 83 L N -0.435 120.783 121.223 -0.009 0.000 2.640 83 L HA 0.197 4.539 4.340 0.003 0.000 0.230 83 L C 0.785 177.639 176.870 -0.027 0.000 1.123 83 L CA 0.227 55.058 54.840 -0.015 0.000 0.900 83 L CB -0.045 42.011 42.059 -0.006 0.000 1.146 83 L HN 0.032 nan 8.230 nan 0.000 0.484 84 T N -2.706 111.822 114.554 -0.043 0.000 2.909 84 T HA 0.753 5.105 4.350 0.003 0.000 0.299 84 T C -0.512 174.126 174.700 -0.104 0.000 1.073 84 T CA -0.669 61.391 62.100 -0.066 0.000 0.999 84 T CB 2.679 71.505 68.868 -0.070 0.000 1.098 84 T HN 0.006 nan 8.240 nan 0.000 0.477 85 A N 2.982 125.742 122.820 -0.101 0.000 2.301 85 A HA 0.762 5.084 4.320 0.003 0.000 0.312 85 A C 0.121 177.603 177.584 -0.170 0.000 1.182 85 A CA -0.849 51.114 52.037 -0.122 0.000 0.826 85 A CB 0.566 19.517 19.000 -0.083 0.000 1.134 85 A HN 1.029 nan 8.150 nan 0.000 0.501 86 K N 2.667 122.918 120.400 -0.248 0.000 2.435 86 K HA 0.528 4.850 4.320 0.003 0.000 0.251 86 K C -2.691 173.736 176.600 -0.290 0.000 0.954 86 K CA -1.633 54.446 56.287 -0.346 0.000 0.820 86 K CB 2.038 34.107 32.500 -0.718 0.000 1.292 86 K HN 0.312 nan 8.250 nan 0.000 0.436 87 P HA -0.144 nan 4.420 nan 0.000 0.223 87 P C 0.324 177.623 177.300 -0.001 0.000 1.151 87 P CA 1.322 64.394 63.100 -0.048 0.000 0.787 87 P CB -0.229 31.491 31.700 0.033 0.000 0.788 88 H N -2.152 116.928 119.070 0.017 0.000 2.567 88 H HA 0.307 4.865 4.556 0.003 0.000 0.294 88 H C 1.634 177.002 175.328 0.067 0.000 1.050 88 H CA -0.265 55.811 56.048 0.047 0.000 1.168 88 H CB -0.257 29.547 29.762 0.070 0.000 1.422 88 H HN 0.007 nan 8.280 nan 0.000 0.562 89 E N 2.511 122.667 120.200 -0.075 0.000 2.085 89 E HA -0.094 4.258 4.350 0.003 0.000 0.194 89 E C -0.373 176.247 176.600 0.033 0.000 0.994 89 E CA 1.080 57.456 56.400 -0.039 0.000 0.801 89 E CB -0.794 28.860 29.700 -0.076 0.000 0.743 89 E HN 0.480 nan 8.360 nan 0.000 0.453 90 P HA -0.107 nan 4.420 nan 0.000 0.216 90 P C 0.430 177.777 177.300 0.078 0.000 1.153 90 P CA 1.645 64.773 63.100 0.047 0.000 0.848 90 P CB -0.056 31.669 31.700 0.041 0.000 0.787 91 D N -0.181 120.290 120.400 0.119 0.000 2.117 91 D HA -0.119 4.523 4.640 0.003 0.000 0.197 91 D C 2.078 178.486 176.300 0.179 0.000 0.987 91 D CA 0.878 54.965 54.000 0.144 0.000 0.829 91 D CB -1.064 39.844 40.800 0.180 0.000 0.961 91 D HN -0.004 nan 8.370 nan 0.000 0.460 92 V N 0.783 120.828 119.914 0.219 0.000 2.261 92 V HA -0.238 3.884 4.120 0.003 0.000 0.246 92 V C 2.400 178.554 176.094 0.100 0.000 1.047 92 V CA 1.494 63.931 62.300 0.227 0.000 1.015 92 V CB -0.476 31.439 31.823 0.154 0.000 0.642 92 V HN 0.189 nan 8.190 nan 0.000 0.446 93 Q N -0.134 119.699 119.800 0.054 0.000 2.124 93 Q HA -0.130 4.212 4.340 0.003 0.000 0.202 93 Q C 2.408 178.432 176.000 0.040 0.000 0.977 93 Q CA 1.917 57.733 55.803 0.022 0.000 0.850 93 Q CB -0.711 28.032 28.738 0.010 0.000 0.901 93 Q HN 0.664 nan 8.270 nan 0.000 0.429 94 A N 0.803 123.659 122.820 0.060 0.000 1.898 94 A HA -0.143 4.179 4.320 0.003 0.000 0.216 94 A C 2.121 179.749 177.584 0.073 0.000 1.181 94 A CA 1.225 53.298 52.037 0.060 0.000 0.620 94 A CB -0.602 18.434 19.000 0.061 0.000 0.819 94 A HN 0.332 nan 8.150 nan 0.000 0.442 95 L N -0.388 120.895 121.223 0.101 0.000 2.017 95 L HA -0.138 4.204 4.340 0.003 0.000 0.208 95 L C 2.437 179.366 176.870 0.098 0.000 1.073 95 L CA 2.255 57.163 54.840 0.114 0.000 0.745 95 L CB -0.603 41.565 42.059 0.181 0.000 0.894 95 L HN 0.447 nan 8.230 nan 0.000 0.432 96 M N -1.111 118.538 119.600 0.081 0.000 2.159 96 M HA -0.205 4.277 4.480 0.003 0.000 0.263 96 M C 2.469 178.788 176.300 0.032 0.000 1.063 96 M CA 1.722 57.047 55.300 0.041 0.000 1.110 96 M CB -0.419 32.177 32.600 -0.007 0.000 1.374 96 M HN 0.253 nan 8.290 nan 0.000 0.411 97 R N 0.271 120.791 120.500 0.033 0.000 2.081 97 R HA -0.119 4.223 4.340 0.003 0.000 0.235 97 R C 1.894 178.221 176.300 0.045 0.000 1.131 97 R CA 1.449 57.565 56.100 0.026 0.000 0.960 97 R CB -0.185 30.129 30.300 0.024 0.000 0.856 97 R HN 0.217 nan 8.270 nan 0.000 0.436 98 V N 0.038 119.998 119.914 0.077 0.000 2.515 98 V HA -0.275 3.847 4.120 0.003 0.000 0.250 98 V C 2.437 178.633 176.094 0.170 0.000 1.058 98 V CA 1.396 63.781 62.300 0.141 0.000 1.064 98 V CB -0.378 31.528 31.823 0.140 0.000 0.675 98 V HN 0.524 nan 8.190 nan 0.000 0.461 99 C N 0.413 119.774 119.300 0.102 0.000 2.429 99 C HA -0.119 4.343 4.460 0.003 0.000 0.277 99 C C 2.715 177.742 174.990 0.061 0.000 1.262 99 C CA 1.031 60.100 59.018 0.085 0.000 1.733 99 C CB -1.300 26.471 27.740 0.051 0.000 2.010 99 C HN 0.629 nan 8.230 nan 0.000 0.483 100 N N 0.884 119.601 118.700 0.029 0.000 2.188 100 N HA -0.085 4.657 4.740 0.003 0.000 0.184 100 N C 1.696 177.192 175.510 -0.024 0.000 1.018 100 N CA 1.017 54.064 53.050 -0.004 0.000 0.858 100 N CB -0.582 37.896 38.487 -0.016 0.000 0.989 100 N HN 0.331 nan 8.380 nan 0.000 0.426 101 V N 1.057 120.950 119.914 -0.036 0.000 2.343 101 V HA -0.186 3.936 4.120 0.003 0.000 0.247 101 V C 1.379 177.298 176.094 -0.293 0.000 1.051 101 V CA 1.455 63.656 62.300 -0.165 0.000 1.036 101 V CB -0.501 31.193 31.823 -0.214 0.000 0.654 101 V HN 0.456 nan 8.190 nan 0.000 0.451 102 H N -0.415 118.659 119.070 0.006 0.000 2.517 102 H HA 0.278 4.836 4.556 0.003 0.000 0.282 102 H C 1.797 177.131 175.328 0.010 0.000 1.023 102 H CA 0.694 56.748 56.048 0.011 0.000 1.169 102 H CB 0.061 29.833 29.762 0.016 0.000 1.454 102 H HN 0.513 nan 8.280 nan 0.000 0.556 103 G N 1.595 110.427 108.800 0.053 0.000 2.283 103 G HA2 -0.279 3.683 3.960 0.003 0.000 0.280 103 G HA3 -0.279 3.683 3.960 0.003 0.000 0.280 103 G C 0.129 175.048 174.900 0.031 0.000 1.029 103 G CA 0.398 45.514 45.100 0.026 0.000 0.840 103 G HN 0.234 nan 8.290 nan 0.000 0.505 104 V N 2.584 122.525 119.914 0.045 0.000 2.364 104 V HA 0.383 4.505 4.120 0.003 0.000 0.272 104 V C -1.015 175.064 176.094 -0.025 0.000 1.036 104 V CA -1.490 60.830 62.300 0.032 0.000 0.880 104 V CB 1.460 33.318 31.823 0.058 0.000 0.991 104 V HN 0.322 nan 8.190 nan 0.000 0.460 105 P HA 0.145 nan 4.420 nan 0.000 0.267 105 P C -0.810 176.438 177.300 -0.086 0.000 1.205 105 P CA 0.024 63.028 63.100 -0.160 0.000 0.765 105 P CB 1.264 32.750 31.700 -0.356 0.000 0.828 106 L N 2.856 124.033 121.223 -0.077 0.000 2.381 106 L HA 0.698 5.040 4.340 0.003 0.000 0.274 106 L C -0.779 176.056 176.870 -0.059 0.000 0.988 106 L CA -0.746 54.072 54.840 -0.038 0.000 0.824 106 L CB 1.819 43.874 42.059 -0.006 0.000 1.263 106 L HN 0.393 nan 8.230 nan 0.000 0.410 107 A N 1.956 124.744 122.820 -0.052 0.000 2.288 107 A HA 0.538 4.860 4.320 0.003 0.000 0.320 107 A C 0.607 178.150 177.584 -0.068 0.000 1.217 107 A CA 0.058 52.050 52.037 -0.075 0.000 0.840 107 A CB 0.956 19.899 19.000 -0.096 0.000 1.179 107 A HN 0.825 nan 8.150 nan 0.000 0.504 108 T N -1.025 113.476 114.554 -0.088 0.000 3.040 108 T HA 0.196 4.548 4.350 0.003 0.000 0.250 108 T C 0.326 174.963 174.700 -0.106 0.000 1.058 108 T CA 0.451 62.482 62.100 -0.115 0.000 0.988 108 T CB -0.610 68.169 68.868 -0.149 0.000 0.993 108 T HN 0.806 nan 8.240 nan 0.000 0.519 109 N N -0.481 118.162 118.700 -0.096 0.000 2.647 109 N HA 0.456 5.198 4.740 0.003 0.000 0.266 109 N C 0.305 175.752 175.510 -0.104 0.000 1.373 109 N CA -1.051 51.948 53.050 -0.085 0.000 0.807 109 N CB 0.843 39.294 38.487 -0.060 0.000 1.513 109 N HN -0.103 nan 8.380 nan 0.000 0.505 110 L N 0.361 121.533 121.223 -0.085 0.000 2.013 110 L HA -0.064 4.278 4.340 0.003 0.000 0.212 110 L C 1.540 178.389 176.870 -0.035 0.000 1.073 110 L CA 1.749 56.540 54.840 -0.083 0.000 0.753 110 L CB -0.601 41.450 42.059 -0.013 0.000 0.890 110 L HN 0.598 nan 8.230 nan 0.000 0.432 111 V N -0.073 119.835 119.914 -0.010 0.000 2.332 111 V HA -0.312 3.810 4.120 0.003 0.000 0.248 111 V C 2.768 178.862 176.094 -0.001 0.000 1.055 111 V CA 1.708 64.016 62.300 0.013 0.000 1.038 111 V CB -1.411 30.417 31.823 0.008 0.000 0.651 111 V HN 0.623 nan 8.190 nan 0.000 0.450 112 A N -0.165 122.634 122.820 -0.034 0.000 1.972 112 A HA -0.066 4.256 4.320 0.003 0.000 0.219 112 A C 2.406 179.959 177.584 -0.051 0.000 1.169 112 A CA 1.917 53.926 52.037 -0.046 0.000 0.635 112 A CB -0.656 18.304 19.000 -0.067 0.000 0.810 112 A HN 0.570 nan 8.150 nan 0.000 0.446 113 A N -0.370 122.392 122.820 -0.098 0.000 1.902 113 A HA -0.131 4.191 4.320 0.003 0.000 0.217 113 A C 1.951 179.570 177.584 0.059 0.000 1.181 113 A CA 1.600 53.539 52.037 -0.163 0.000 0.623 113 A CB -0.385 18.273 19.000 -0.570 0.000 0.818 113 A HN 0.443 nan 8.150 nan 0.000 0.443 114 E N -0.015 120.264 120.200 0.132 0.000 2.110 114 E HA -0.132 4.220 4.350 0.003 0.000 0.193 114 E C 2.321 178.980 176.600 0.100 0.000 0.988 114 E CA 1.236 57.755 56.400 0.198 0.000 0.804 114 E CB -0.532 29.285 29.700 0.195 0.000 0.745 114 E HN 0.578 nan 8.360 nan 0.000 0.458 115 A N 1.011 123.872 122.820 0.068 0.000 1.930 115 A HA -0.130 4.192 4.320 0.003 0.000 0.217 115 A C 2.206 179.841 177.584 0.085 0.000 1.175 115 A CA 0.979 53.052 52.037 0.059 0.000 0.627 115 A CB -0.433 18.581 19.000 0.023 0.000 0.815 115 A HN 0.217 nan 8.150 nan 0.000 0.443 116 L N -0.736 120.527 121.223 0.065 0.000 2.072 116 L HA -0.018 4.324 4.340 0.003 0.000 0.205 116 L C 2.132 179.109 176.870 0.179 0.000 1.079 116 L CA 1.694 56.598 54.840 0.106 0.000 0.752 116 L CB -0.514 41.565 42.059 0.033 0.000 0.906 116 L HN 0.348 nan 8.230 nan 0.000 0.436 117 I N -0.225 120.406 120.570 0.102 0.000 2.361 117 I HA -0.191 3.981 4.170 0.003 0.000 0.251 117 I C 2.354 178.463 176.117 -0.013 0.000 1.133 117 I CA 1.477 62.776 61.300 -0.002 0.000 1.413 117 I CB -0.590 37.282 38.000 -0.213 0.000 1.073 117 I HN 0.275 nan 8.210 nan 0.000 0.424 118 A N -0.659 122.183 122.820 0.036 0.000 1.930 118 A HA -0.247 4.075 4.320 0.003 0.000 0.217 118 A C 2.219 179.866 177.584 0.104 0.000 1.175 118 A CA 1.541 53.611 52.037 0.055 0.000 0.627 118 A CB -1.488 17.556 19.000 0.075 0.000 0.815 118 A HN 0.714 nan 8.150 nan 0.000 0.443 119 W N 0.695 121.982 121.300 -0.023 0.000 2.381 119 W HA -0.124 4.537 4.660 0.003 0.000 0.301 119 W C 1.687 178.199 176.519 -0.011 0.000 1.205 119 W CA 1.809 59.147 57.345 -0.012 0.000 1.285 119 W CB -0.211 29.241 29.460 -0.013 0.000 1.133 119 W HN 0.283 nan 8.180 nan 0.000 0.521 120 I N 0.389 120.973 120.570 0.024 0.000 2.179 120 I HA -0.321 3.851 4.170 0.003 0.000 0.242 120 I C 2.844 178.862 176.117 -0.164 0.000 1.088 120 I CA 1.532 62.705 61.300 -0.213 0.000 1.357 120 I CB -0.808 37.110 38.000 -0.136 0.000 1.051 120 I HN -0.066 nan 8.210 nan 0.000 0.409 121 R N 1.083 121.541 120.500 -0.070 0.000 2.136 121 R HA -0.296 4.046 4.340 0.003 0.000 0.242 121 R C 2.325 178.588 176.300 -0.061 0.000 1.131 121 R CA 2.186 58.273 56.100 -0.021 0.000 0.937 121 R CB -0.322 29.972 30.300 -0.011 0.000 0.863 121 R HN 0.062 nan 8.270 nan 0.000 0.435 122 K N -0.206 120.129 120.400 -0.108 0.000 2.211 122 K HA -0.064 4.258 4.320 0.003 0.000 0.204 122 K C 0.696 177.187 176.600 -0.181 0.000 1.047 122 K CA 1.345 57.558 56.287 -0.123 0.000 0.935 122 K CB -0.512 31.917 32.500 -0.118 0.000 0.728 122 K HN 0.338 nan 8.250 nan 0.000 0.452 123 G N 0.000 108.624 108.800 -0.293 0.000 5.446 123 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 123 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 123 G CA 0.000 44.925 45.100 -0.292 0.000 0.502 123 G HN 0.000 nan 8.290 nan 0.000 0.925