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 1xxf_1_D DATA FIRST_RESID 5 DATA SEQUENCE QPLEKIAPYP QAEKGMKRQV IQLTPQEDES TLKVELLIGQ TLEVDcNLHR DATA SEQUENCE LGGKLENKTL EGWGYDYYVF DKVSSPDFTR VVcPDGKKEK KFVTAYLGDA DATA SEQUENCE GMLRYNSKLP IVVYTPDNVD VKYRVWKAEE KIDNAVVR 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.995 176.000 -0.008 0.000 1.003 5 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 5 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 6 P HA -0.030 nan 4.420 nan 0.000 0.261 6 P C 0.838 178.138 177.300 -0.000 0.000 1.173 6 P CA 0.179 63.275 63.100 -0.007 0.000 0.760 6 P CB 0.578 32.278 31.700 -0.000 0.000 0.783 7 L N 3.923 125.139 121.223 -0.012 0.000 2.013 7 L HA -0.252 4.089 4.340 0.001 0.000 0.212 7 L C 1.950 178.875 176.870 0.092 0.000 1.073 7 L CA 2.105 56.950 54.840 0.007 0.000 0.753 7 L CB -1.034 40.986 42.059 -0.066 0.000 0.890 7 L HN 0.334 nan 8.230 nan 0.000 0.432 8 E N -0.450 119.788 120.200 0.063 0.000 2.331 8 E HA -0.227 4.123 4.350 0.001 0.000 0.199 8 E C 2.033 178.632 176.600 -0.002 0.000 1.008 8 E CA 0.942 57.363 56.400 0.035 0.000 0.843 8 E CB -0.407 29.299 29.700 0.009 0.000 0.761 8 E HN 0.473 nan 8.360 nan 0.000 0.507 9 K N 0.109 120.521 120.400 0.020 0.000 2.365 9 K HA 0.026 4.347 4.320 0.001 0.000 0.199 9 K C 1.400 178.022 176.600 0.038 0.000 1.045 9 K CA 0.586 56.888 56.287 0.025 0.000 0.962 9 K CB 0.118 32.635 32.500 0.028 0.000 0.759 9 K HN 0.188 nan 8.250 nan 0.000 0.469 10 I N -0.248 120.346 120.570 0.039 0.000 2.927 10 I HA 0.074 4.244 4.170 0.001 0.000 0.268 10 I C 0.471 176.553 176.117 -0.058 0.000 1.153 10 I CA -0.075 61.267 61.300 0.070 0.000 1.459 10 I CB 0.596 38.666 38.000 0.116 0.000 1.149 10 I HN -0.011 nan 8.210 nan 0.000 0.443 11 A N 0.530 123.170 122.820 -0.300 0.000 2.583 11 A HA 0.417 4.737 4.320 0.001 0.000 0.292 11 A C -2.508 174.614 177.584 -0.770 0.000 1.045 11 A CA -0.662 50.798 52.037 -0.961 0.000 0.672 11 A CB 0.312 18.577 19.000 -1.224 0.000 1.283 11 A HN -0.116 nan 8.150 nan 0.000 0.419 12 P HA 0.078 nan 4.420 nan 0.000 0.262 12 P C -0.683 176.389 177.300 -0.381 0.000 1.647 12 P CA 0.388 63.221 63.100 -0.444 0.000 0.865 12 P CB -0.967 30.539 31.700 -0.324 0.000 1.834 13 Y N 2.823 122.965 120.300 -0.263 0.000 2.721 13 Y HA 0.035 4.586 4.550 0.001 0.000 0.329 13 Y C -0.696 175.110 175.900 -0.157 0.000 1.211 13 Y CA -1.780 56.188 58.100 -0.219 0.000 1.512 13 Y CB -0.801 37.573 38.460 -0.144 0.000 1.249 13 Y HN 0.273 nan 8.280 nan 0.000 0.549 14 P HA -0.047 nan 4.420 nan 0.000 0.270 14 P C -0.720 176.619 177.300 0.064 0.000 1.227 14 P CA -0.148 62.912 63.100 -0.066 0.000 0.788 14 P CB 0.859 32.421 31.700 -0.229 0.000 0.926 15 Q N -0.470 119.355 119.800 0.042 0.000 2.221 15 Q HA 0.492 4.833 4.340 0.001 0.000 0.242 15 Q C -0.031 176.064 176.000 0.159 0.000 0.940 15 Q CA -0.758 55.106 55.803 0.101 0.000 0.896 15 Q CB 1.376 30.143 28.738 0.048 0.000 1.226 15 Q HN 0.560 nan 8.270 nan 0.000 0.463 16 A N 2.049 125.002 122.820 0.222 0.000 2.477 16 A HA 0.106 4.426 4.320 0.001 0.000 0.246 16 A C -0.002 177.651 177.584 0.116 0.000 1.078 16 A CA -0.098 52.092 52.037 0.255 0.000 0.770 16 A CB 0.190 19.311 19.000 0.201 0.000 1.011 16 A HN 0.677 nan 8.150 nan 0.000 0.494 17 E N 0.993 121.245 120.200 0.087 0.000 2.421 17 E HA 0.138 4.489 4.350 0.001 0.000 0.253 17 E C 0.010 176.641 176.600 0.052 0.000 1.277 17 E CA -0.610 55.816 56.400 0.045 0.000 0.968 17 E CB 0.481 30.195 29.700 0.023 0.000 1.040 17 E HN 0.634 nan 8.360 nan 0.000 0.512 18 K N 0.083 120.504 120.400 0.035 0.000 2.489 18 K HA 0.004 4.325 4.320 0.001 0.000 0.278 18 K C 0.477 177.100 176.600 0.040 0.000 1.000 18 K CA 0.992 57.299 56.287 0.033 0.000 1.012 18 K CB 0.002 32.516 32.500 0.023 0.000 0.903 18 K HN 0.720 nan 8.250 nan 0.000 0.485 19 G N 3.428 112.252 108.800 0.041 0.000 2.160 19 G HA2 -0.257 3.703 3.960 0.001 0.000 0.251 19 G HA3 -0.257 3.703 3.960 0.001 0.000 0.251 19 G C -0.246 174.692 174.900 0.063 0.000 1.008 19 G CA 0.617 45.744 45.100 0.045 0.000 0.724 19 G HN 0.538 nan 8.290 nan 0.000 0.514 20 M N -1.284 118.361 119.600 0.076 0.000 2.644 20 M HA 0.524 5.005 4.480 0.001 0.000 0.273 20 M C -0.495 175.866 176.300 0.102 0.000 1.253 20 M CA -0.956 54.408 55.300 0.106 0.000 0.852 20 M CB 2.480 35.167 32.600 0.145 0.000 1.708 20 M HN 0.251 nan 8.290 nan 0.000 0.471 21 K N 0.524 120.983 120.400 0.098 0.000 2.443 21 K HA 0.732 5.052 4.320 0.001 0.000 0.251 21 K C -1.266 175.319 176.600 -0.024 0.000 0.972 21 K CA -1.103 55.211 56.287 0.045 0.000 0.833 21 K CB 2.773 35.283 32.500 0.018 0.000 1.317 21 K HN 0.656 nan 8.250 nan 0.000 0.441 22 R N 1.901 122.325 120.500 -0.127 0.000 2.229 22 R HA 0.125 4.466 4.340 0.001 0.000 0.332 22 R C -0.830 175.292 176.300 -0.297 0.000 0.989 22 R CA -0.254 55.608 56.100 -0.397 0.000 0.842 22 R CB 0.924 30.982 30.300 -0.403 0.000 1.119 22 R HN 0.620 nan 8.270 nan 0.000 0.456 23 Q N 3.077 122.692 119.800 -0.308 0.000 2.271 23 Q HA 0.378 4.719 4.340 0.001 0.000 0.258 23 Q C -0.843 175.013 176.000 -0.241 0.000 0.936 23 Q CA -0.886 54.794 55.803 -0.205 0.000 0.909 23 Q CB 2.694 31.353 28.738 -0.131 0.000 1.253 23 Q HN 0.332 nan 8.270 nan 0.000 0.440 24 V N 3.498 123.288 119.914 -0.206 0.000 2.769 24 V HA 0.561 4.682 4.120 0.001 0.000 0.312 24 V C -0.323 175.638 176.094 -0.223 0.000 1.061 24 V CA -0.746 61.416 62.300 -0.230 0.000 0.931 24 V CB 2.035 33.726 31.823 -0.220 0.000 1.010 24 V HN 0.658 nan 8.190 nan 0.000 0.433 25 I N 3.155 123.555 120.570 -0.283 0.000 2.439 25 I HA 0.436 4.607 4.170 0.001 0.000 0.285 25 I C -0.913 175.012 176.117 -0.322 0.000 1.021 25 I CA -0.548 60.514 61.300 -0.397 0.000 1.091 25 I CB 1.991 39.604 38.000 -0.646 0.000 1.242 25 I HN 0.555 nan 8.210 nan 0.000 0.439 26 Q N 6.764 126.423 119.800 -0.234 0.000 2.413 26 Q HA 0.516 4.857 4.340 0.001 0.000 0.258 26 Q C -1.359 174.566 176.000 -0.126 0.000 1.037 26 Q CA -0.285 55.419 55.803 -0.164 0.000 0.764 26 Q CB 1.252 29.931 28.738 -0.098 0.000 1.217 26 Q HN 0.581 nan 8.270 nan 0.000 0.490 27 L N 2.383 123.495 121.223 -0.185 0.000 2.397 27 L HA 0.426 4.766 4.340 0.001 0.000 0.271 27 L C 0.631 177.512 176.870 0.018 0.000 1.148 27 L CA -0.606 54.155 54.840 -0.132 0.000 0.825 27 L CB 0.889 42.629 42.059 -0.532 0.000 1.117 27 L HN 0.637 nan 8.230 nan 0.000 0.456 28 T N 0.416 115.054 114.554 0.141 0.000 2.907 28 T HA 0.333 4.684 4.350 0.001 0.000 0.298 28 T C -2.404 172.417 174.700 0.202 0.000 1.017 28 T CA -1.741 60.440 62.100 0.135 0.000 1.118 28 T CB 0.827 69.763 68.868 0.114 0.000 0.948 28 T HN 0.265 nan 8.240 nan 0.000 0.531 29 P HA 0.196 nan 4.420 nan 0.000 0.266 29 P C -0.381 176.977 177.300 0.097 0.000 1.195 29 P CA -0.107 63.068 63.100 0.126 0.000 0.768 29 P CB 0.394 32.137 31.700 0.072 0.000 0.838 30 Q N 1.252 121.094 119.800 0.071 0.000 2.451 30 Q HA 0.161 4.502 4.340 0.001 0.000 0.281 30 Q C 0.758 176.753 176.000 -0.008 0.000 1.099 30 Q CA -0.669 55.129 55.803 -0.009 0.000 0.806 30 Q CB 1.572 30.232 28.738 -0.130 0.000 1.419 30 Q HN 0.325 nan 8.270 nan 0.000 0.427 31 E N 1.007 121.195 120.200 -0.020 0.000 2.058 31 E HA -0.167 4.184 4.350 0.001 0.000 0.194 31 E C -0.401 176.192 176.600 -0.012 0.000 0.997 31 E CA 1.586 57.979 56.400 -0.011 0.000 0.801 31 E CB 0.274 29.965 29.700 -0.014 0.000 0.746 31 E HN 0.452 nan 8.360 nan 0.000 0.450 32 D N -0.903 119.477 120.400 -0.033 0.000 2.358 32 D HA 0.132 4.773 4.640 0.001 0.000 0.253 32 D C -0.537 175.729 176.300 -0.056 0.000 1.288 32 D CA -0.131 53.854 54.000 -0.026 0.000 0.950 32 D CB 0.710 41.498 40.800 -0.021 0.000 1.197 32 D HN 0.092 nan 8.370 nan 0.000 0.550 33 E N 0.801 120.983 120.200 -0.031 0.000 2.435 33 E HA -0.054 4.297 4.350 0.001 0.000 0.195 33 E C 1.635 178.247 176.600 0.020 0.000 1.029 33 E CA 0.309 56.684 56.400 -0.043 0.000 0.865 33 E CB 0.269 30.039 29.700 0.116 0.000 0.833 33 E HN 0.471 nan 8.360 nan 0.000 0.510 34 S N 0.929 116.643 115.700 0.024 0.000 2.442 34 S HA -0.134 4.337 4.470 0.001 0.000 0.236 34 S C 2.063 176.679 174.600 0.028 0.000 1.007 34 S CA 1.435 59.657 58.200 0.036 0.000 0.965 34 S CB -0.565 62.652 63.200 0.028 0.000 0.773 34 S HN 0.299 nan 8.310 nan 0.000 0.504 35 T N -0.853 113.703 114.554 0.003 0.000 3.145 35 T HA 0.494 4.845 4.350 0.001 0.000 0.255 35 T C 0.184 174.886 174.700 0.004 0.000 1.039 35 T CA -0.551 61.553 62.100 0.007 0.000 0.928 35 T CB -0.361 68.504 68.868 -0.005 0.000 1.029 35 T HN 0.305 nan 8.240 nan 0.000 0.554 36 L N 0.703 121.917 121.223 -0.015 0.000 2.342 36 L HA 0.698 5.039 4.340 0.001 0.000 0.271 36 L C -0.242 176.727 176.870 0.165 0.000 1.008 36 L CA -1.080 53.747 54.840 -0.022 0.000 0.818 36 L CB 2.279 44.082 42.059 -0.427 0.000 1.296 36 L HN 0.021 nan 8.230 nan 0.000 0.427 37 K N 1.091 121.649 120.400 0.264 0.000 2.482 37 K HA 0.695 5.016 4.320 0.001 0.000 0.257 37 K C -1.648 175.165 176.600 0.356 0.000 0.969 37 K CA -0.735 55.712 56.287 0.266 0.000 0.842 37 K CB 3.062 35.644 32.500 0.135 0.000 1.359 37 K HN 0.193 nan 8.250 nan 0.000 0.441 38 V N 1.348 121.397 119.914 0.224 0.000 2.487 38 V HA 0.294 4.415 4.120 0.001 0.000 0.298 38 V C -0.479 175.690 176.094 0.125 0.000 1.028 38 V CA -0.793 61.639 62.300 0.219 0.000 0.860 38 V CB 1.450 33.312 31.823 0.065 0.000 0.991 38 V HN 0.736 nan 8.190 nan 0.000 0.427 39 E N 4.470 124.815 120.200 0.242 0.000 2.197 39 E HA 0.548 4.899 4.350 0.001 0.000 0.281 39 E C -1.353 175.319 176.600 0.119 0.000 0.995 39 E CA -0.647 55.834 56.400 0.135 0.000 0.808 39 E CB 1.374 31.274 29.700 0.332 0.000 1.093 39 E HN 0.625 nan 8.360 nan 0.000 0.394 40 L N 5.644 126.865 121.223 -0.003 0.000 2.275 40 L HA 0.352 4.692 4.340 0.001 0.000 0.288 40 L C -0.444 176.425 176.870 -0.001 0.000 1.046 40 L CA -0.630 54.194 54.840 -0.026 0.000 0.805 40 L CB 0.866 42.828 42.059 -0.163 0.000 1.193 40 L HN 0.471 nan 8.230 nan 0.000 0.426 41 L N 5.884 127.140 121.223 0.055 0.000 2.301 41 L HA 0.524 4.865 4.340 0.001 0.000 0.278 41 L C -0.476 176.471 176.870 0.130 0.000 1.022 41 L CA -0.204 54.703 54.840 0.111 0.000 0.854 41 L CB 1.108 43.265 42.059 0.164 0.000 1.226 41 L HN 0.514 nan 8.230 nan 0.000 0.429 42 I N 2.518 123.078 120.570 -0.017 0.000 2.378 42 I HA 0.818 4.989 4.170 0.001 0.000 0.291 42 I C 0.599 176.578 176.117 -0.231 0.000 0.992 42 I CA -0.283 60.899 61.300 -0.196 0.000 1.154 42 I CB 1.815 39.395 38.000 -0.699 0.000 1.315 42 I HN 0.692 nan 8.210 nan 0.000 0.448 43 G N 5.156 113.815 108.800 -0.236 0.000 2.364 43 G HA2 0.425 4.385 3.960 0.001 0.000 0.286 43 G HA3 0.425 4.385 3.960 0.001 0.000 0.286 43 G C -2.133 172.467 174.900 -0.501 0.000 1.241 43 G CA -0.610 44.187 45.100 -0.504 0.000 0.887 43 G HN 0.489 nan 8.290 nan 0.000 0.484 44 Q N -0.534 118.906 119.800 -0.601 0.000 2.389 44 Q HA 0.597 4.938 4.340 0.001 0.000 0.277 44 Q C -1.457 174.417 176.000 -0.211 0.000 1.082 44 Q CA -0.902 54.756 55.803 -0.241 0.000 0.810 44 Q CB 2.341 31.034 28.738 -0.076 0.000 1.374 44 Q HN 0.337 nan 8.270 nan 0.000 0.422 45 T N 3.226 117.832 114.554 0.086 0.000 2.739 45 T HA 0.480 4.830 4.350 0.001 0.000 0.298 45 T C -0.260 174.469 174.700 0.048 0.000 0.929 45 T CA -0.086 62.103 62.100 0.148 0.000 1.014 45 T CB -0.245 68.758 68.868 0.226 0.000 0.914 45 T HN 0.304 nan 8.240 nan 0.000 0.509 46 L N 2.079 123.304 121.223 0.004 0.000 2.250 46 L HA 0.626 4.967 4.340 0.001 0.000 0.252 46 L C -0.035 176.815 176.870 -0.033 0.000 1.054 46 L CA -1.292 53.535 54.840 -0.020 0.000 0.856 46 L CB 1.484 43.513 42.059 -0.050 0.000 1.443 46 L HN 0.359 nan 8.230 nan 0.000 0.427 47 E N 1.321 121.491 120.200 -0.050 0.000 2.102 47 E HA 0.489 4.840 4.350 0.001 0.000 0.263 47 E C -1.010 175.522 176.600 -0.114 0.000 0.894 47 E CA -0.516 55.850 56.400 -0.055 0.000 0.746 47 E CB 2.107 31.791 29.700 -0.028 0.000 1.129 47 E HN 0.426 nan 8.360 nan 0.000 0.416 48 V N -0.314 119.503 119.914 -0.162 0.000 3.166 48 V HA 0.533 4.654 4.120 0.001 0.000 0.317 48 V C -0.318 175.712 176.094 -0.106 0.000 1.136 48 V CA -0.965 61.157 62.300 -0.296 0.000 1.035 48 V CB 1.788 33.224 31.823 -0.646 0.000 1.110 48 V HN 0.560 nan 8.190 nan 0.000 0.450 49 D N -0.248 120.140 120.400 -0.021 0.000 2.539 49 D HA 0.225 4.866 4.640 0.001 0.000 0.276 49 D C 1.376 177.723 176.300 0.078 0.000 1.206 49 D CA 0.113 54.137 54.000 0.040 0.000 1.081 49 D CB 0.383 41.207 40.800 0.039 0.000 1.142 49 D HN 0.965 nan 8.370 nan 0.000 0.595 50 c N -1.343 117.285 118.600 0.047 0.000 2.401 50 c HA -0.084 4.487 4.570 0.001 0.000 0.286 50 c C 0.789 174.916 174.090 0.062 0.000 1.332 50 c CA -0.300 56.055 56.329 0.043 0.000 1.795 50 c CB -1.483 41.037 42.510 0.017 0.000 1.922 50 c HN 0.381 nan 8.230 nan 0.000 0.520 51 N N 1.946 120.690 118.700 0.074 0.000 2.416 51 N HA 0.301 5.042 4.740 0.001 0.000 0.246 51 N C -0.274 175.321 175.510 0.140 0.000 1.260 51 N CA 0.211 53.286 53.050 0.043 0.000 0.897 51 N CB 0.463 38.905 38.487 -0.075 0.000 1.110 51 N HN 0.649 nan 8.380 nan 0.000 0.439 52 L N 0.936 122.194 121.223 0.058 0.000 2.261 52 L HA 0.425 4.765 4.340 0.001 0.000 0.289 52 L C -0.356 176.548 176.870 0.056 0.000 1.059 52 L CA -0.751 54.149 54.840 0.100 0.000 0.816 52 L CB 0.152 42.242 42.059 0.053 0.000 1.191 52 L HN 0.304 nan 8.230 nan 0.000 0.431 53 H N 2.660 121.788 119.070 0.097 0.000 2.467 53 H HA 0.685 5.241 4.556 0.001 0.000 0.331 53 H C -0.508 174.849 175.328 0.048 0.000 1.120 53 H CA -0.535 55.573 56.048 0.101 0.000 1.270 53 H CB 1.611 31.433 29.762 0.101 0.000 1.466 53 H HN 0.590 nan 8.280 nan 0.000 0.504 54 R N 2.822 123.388 120.500 0.110 0.000 2.510 54 R HA 0.315 4.656 4.340 0.001 0.000 0.294 54 R C -1.679 174.651 176.300 0.051 0.000 1.056 54 R CA -0.988 55.154 56.100 0.071 0.000 0.918 54 R CB 0.697 31.028 30.300 0.052 0.000 1.187 54 R HN 0.511 nan 8.270 nan 0.000 0.437 55 L N 3.612 124.867 121.223 0.052 0.000 2.453 55 L HA 0.496 4.837 4.340 0.001 0.000 0.272 55 L C 0.122 177.042 176.870 0.084 0.000 1.182 55 L CA 0.759 55.634 54.840 0.058 0.000 0.858 55 L CB 1.084 43.182 42.059 0.065 0.000 1.120 55 L HN 0.781 nan 8.230 nan 0.000 0.474 56 G N 2.695 111.519 108.800 0.040 0.000 2.420 56 G HA2 0.630 4.591 3.960 0.001 0.000 0.284 56 G HA3 0.630 4.591 3.960 0.001 0.000 0.284 56 G C -0.300 174.580 174.900 -0.035 0.000 1.177 56 G CA 0.036 45.145 45.100 0.015 0.000 0.841 56 G HN 1.229 nan 8.290 nan 0.000 0.527 57 G N 0.384 109.144 108.800 -0.066 0.000 2.337 57 G HA2 0.418 4.379 3.960 0.001 0.000 0.310 57 G HA3 0.418 4.379 3.960 0.001 0.000 0.310 57 G C -1.635 173.195 174.900 -0.117 0.000 1.534 57 G CA -0.911 44.008 45.100 -0.301 0.000 0.982 57 G HN 0.623 nan 8.290 nan 0.000 0.672 58 K N -0.237 120.054 120.400 -0.182 0.000 2.469 58 K HA 0.611 4.932 4.320 0.001 0.000 0.254 58 K C -1.053 175.617 176.600 0.117 0.000 0.939 58 K CA -1.001 55.306 56.287 0.033 0.000 0.812 58 K CB 2.535 35.043 32.500 0.013 0.000 1.301 58 K HN 0.480 nan 8.250 nan 0.000 0.433 59 L N 2.229 123.578 121.223 0.210 0.000 2.313 59 L HA 0.209 4.550 4.340 0.001 0.000 0.282 59 L C -0.134 176.844 176.870 0.179 0.000 1.092 59 L CA 0.108 55.097 54.840 0.247 0.000 0.831 59 L CB 0.577 42.738 42.059 0.170 0.000 1.159 59 L HN 0.512 nan 8.230 nan 0.000 0.442 60 E N 3.950 124.257 120.200 0.179 0.000 2.133 60 E HA 0.241 4.592 4.350 0.001 0.000 0.274 60 E C -0.746 175.888 176.600 0.057 0.000 0.930 60 E CA -0.376 56.079 56.400 0.091 0.000 0.770 60 E CB 0.658 30.382 29.700 0.039 0.000 1.104 60 E HN 0.490 nan 8.360 nan 0.000 0.403 61 N N 4.338 123.033 118.700 -0.008 0.000 2.422 61 N HA 0.198 4.939 4.740 0.001 0.000 0.264 61 N C -1.191 174.121 175.510 -0.330 0.000 1.063 61 N CA -0.015 52.902 53.050 -0.221 0.000 0.959 61 N CB 0.551 38.982 38.487 -0.095 0.000 1.087 61 N HN 0.434 nan 8.380 nan 0.000 0.483 62 K N 1.424 121.464 120.400 -0.600 0.000 2.395 62 K HA 0.440 4.761 4.320 0.001 0.000 0.247 62 K C -0.762 175.502 176.600 -0.560 0.000 0.973 62 K CA -0.759 55.158 56.287 -0.616 0.000 0.828 62 K CB 1.874 33.850 32.500 -0.872 0.000 1.272 62 K HN 0.326 nan 8.250 nan 0.000 0.439 63 T N 1.517 115.943 114.554 -0.215 0.000 2.855 63 T HA 0.260 4.611 4.350 0.001 0.000 0.281 63 T C -0.879 173.949 174.700 0.213 0.000 1.007 63 T CA -0.670 61.439 62.100 0.014 0.000 1.009 63 T CB 0.908 69.790 68.868 0.024 0.000 0.983 63 T HN 0.226 nan 8.240 nan 0.000 0.455 64 L N 3.824 125.222 121.223 0.293 0.000 2.363 64 L HA 0.239 4.579 4.340 0.001 0.000 0.286 64 L C 0.737 177.721 176.870 0.190 0.000 1.106 64 L CA -0.162 54.818 54.840 0.232 0.000 0.859 64 L CB -0.384 41.716 42.059 0.068 0.000 1.223 64 L HN 0.671 nan 8.230 nan 0.000 0.446 65 E N 4.390 124.683 120.200 0.155 0.000 3.025 65 E HA 0.041 4.392 4.350 0.001 0.000 0.248 65 E C 1.197 177.886 176.600 0.148 0.000 0.938 65 E CA 0.978 57.448 56.400 0.118 0.000 0.958 65 E CB 0.078 29.827 29.700 0.083 0.000 0.898 65 E HN 0.955 nan 8.360 nan 0.000 0.537 66 G N 3.600 112.431 108.800 0.051 0.000 2.179 66 G HA2 -0.274 3.687 3.960 0.001 0.000 0.260 66 G HA3 -0.274 3.687 3.960 0.001 0.000 0.260 66 G C 0.201 174.955 174.900 -0.243 0.000 0.977 66 G CA 0.398 45.449 45.100 -0.082 0.000 0.641 66 G HN 0.689 nan 8.290 nan 0.000 0.533 67 W N -0.850 120.328 121.300 -0.203 0.000 2.873 67 W HA 0.444 5.104 4.660 0.001 0.000 0.282 67 W C 1.982 178.253 176.519 -0.413 0.000 1.118 67 W CA 0.888 57.994 57.345 -0.398 0.000 1.480 67 W CB 0.404 29.543 29.460 -0.534 0.000 0.954 67 W HN 1.100 nan 8.180 nan 0.000 0.591 68 G N -0.449 108.380 108.800 0.047 0.000 2.212 68 G HA2 -0.321 3.640 3.960 0.001 0.000 0.266 68 G HA3 -0.321 3.640 3.960 0.001 0.000 0.266 68 G C -0.074 174.997 174.900 0.285 0.000 0.978 68 G CA 0.358 45.520 45.100 0.104 0.000 0.632 68 G HN 0.093 nan 8.290 nan 0.000 0.537 69 Y N 2.000 122.405 120.300 0.176 0.000 2.304 69 Y HA 0.539 5.089 4.550 0.001 0.000 0.327 69 Y C 0.694 176.699 175.900 0.174 0.000 1.209 69 Y CA -1.658 56.538 58.100 0.160 0.000 1.299 69 Y CB 0.646 39.175 38.460 0.114 0.000 1.249 69 Y HN 0.120 nan 8.280 nan 0.000 0.519 70 D N 1.379 121.962 120.400 0.305 0.000 2.299 70 D HA 0.435 5.076 4.640 0.001 0.000 0.243 70 D C -1.109 175.304 176.300 0.188 0.000 0.982 70 D CA -0.247 53.819 54.000 0.109 0.000 0.924 70 D CB 2.131 42.865 40.800 -0.109 0.000 1.238 70 D HN 0.543 nan 8.370 nan 0.000 0.484 71 Y N -2.002 118.214 120.300 -0.142 0.000 2.521 71 Y HA 0.552 5.103 4.550 0.001 0.000 0.332 71 Y C -1.846 173.913 175.900 -0.235 0.000 1.121 71 Y CA -1.306 56.754 58.100 -0.068 0.000 1.037 71 Y CB 0.486 39.080 38.460 0.223 0.000 1.330 71 Y HN 0.197 nan 8.280 nan 0.000 0.452 72 Y N 1.568 121.979 120.300 0.185 0.000 2.453 72 Y HA 0.741 5.291 4.550 0.001 0.000 0.326 72 Y C -0.492 175.586 175.900 0.297 0.000 1.186 72 Y CA -1.418 56.751 58.100 0.116 0.000 1.200 72 Y CB 1.988 40.491 38.460 0.072 0.000 1.247 72 Y HN 0.540 nan 8.280 nan 0.000 0.482 73 V N 2.707 122.837 119.914 0.361 0.000 2.482 73 V HA 0.173 4.294 4.120 0.001 0.000 0.295 73 V C -1.141 175.157 176.094 0.339 0.000 1.026 73 V CA -0.923 61.593 62.300 0.359 0.000 0.856 73 V CB 1.468 33.422 31.823 0.218 0.000 1.001 73 V HN 0.547 nan 8.190 nan 0.000 0.424 74 F N 4.360 124.408 119.950 0.164 0.000 2.464 74 F HA 0.481 5.009 4.527 0.001 0.000 0.353 74 F C 0.229 176.078 175.800 0.082 0.000 1.191 74 F CA -0.501 57.561 58.000 0.103 0.000 1.147 74 F CB 0.128 39.181 39.000 0.087 0.000 1.294 74 F HN 0.534 nan 8.300 nan 0.000 0.583 75 D N 4.096 124.398 120.400 -0.163 0.000 2.272 75 D HA 0.387 5.028 4.640 0.001 0.000 0.247 75 D C -0.444 175.638 176.300 -0.363 0.000 0.990 75 D CA -0.047 53.832 54.000 -0.202 0.000 0.931 75 D CB 0.878 41.636 40.800 -0.070 0.000 1.195 75 D HN 0.242 nan 8.370 nan 0.000 0.477 76 K N 0.405 120.655 120.400 -0.251 0.000 3.200 76 K HA -0.068 4.253 4.320 0.001 0.000 0.272 76 K C -0.998 175.431 176.600 -0.285 0.000 1.150 76 K CA 0.166 56.320 56.287 -0.221 0.000 0.801 76 K CB -2.423 29.973 32.500 -0.173 0.000 1.269 76 K HN 0.230 nan 8.250 nan 0.000 0.500 77 V N 1.750 121.493 119.914 -0.286 0.000 2.397 77 V HA 0.226 4.346 4.120 0.001 0.000 0.262 77 V C 1.038 177.071 176.094 -0.102 0.000 1.047 77 V CA 0.061 62.229 62.300 -0.221 0.000 1.003 77 V CB 0.850 32.594 31.823 -0.132 0.000 1.037 77 V HN 0.478 nan 8.190 nan 0.000 0.480 78 S N 2.910 118.562 115.700 -0.081 0.000 2.566 78 S HA 0.601 5.071 4.470 0.001 0.000 0.298 78 S C -0.132 174.445 174.600 -0.038 0.000 1.083 78 S CA -0.719 57.448 58.200 -0.055 0.000 0.978 78 S CB 1.730 64.893 63.200 -0.061 0.000 1.073 78 S HN 0.506 nan 8.310 nan 0.000 0.491 79 S N 2.939 118.615 115.700 -0.040 0.000 2.571 79 S HA 0.139 4.610 4.470 0.001 0.000 0.298 79 S C -2.241 172.324 174.600 -0.058 0.000 1.280 79 S CA -0.062 58.113 58.200 -0.042 0.000 1.052 79 S CB -0.486 62.681 63.200 -0.055 0.000 0.799 79 S HN 0.604 nan 8.310 nan 0.000 0.501 80 P HA 0.161 nan 4.420 nan 0.000 0.271 80 P C -0.607 176.611 177.300 -0.138 0.000 1.216 80 P CA -0.372 62.715 63.100 -0.022 0.000 0.771 80 P CB 0.423 32.162 31.700 0.064 0.000 0.864 81 D N 2.783 123.077 120.400 -0.177 0.000 2.506 81 D HA 0.700 5.341 4.640 0.001 0.000 0.272 81 D C -0.247 175.844 176.300 -0.349 0.000 1.214 81 D CA -0.556 53.210 54.000 -0.389 0.000 1.067 81 D CB 0.571 41.230 40.800 -0.234 0.000 1.117 81 D HN 0.414 nan 8.370 nan 0.000 0.578 82 F N -4.278 115.543 119.950 -0.216 0.000 2.817 82 F HA 0.510 5.038 4.527 0.001 0.000 0.317 82 F C -0.619 175.051 175.800 -0.216 0.000 1.168 82 F CA -1.436 56.332 58.000 -0.387 0.000 0.911 82 F CB 1.148 39.657 39.000 -0.817 0.000 1.337 82 F HN 0.449 nan 8.300 nan 0.000 0.464 83 T N -1.245 113.373 114.554 0.106 0.000 2.816 83 T HA 0.444 4.794 4.350 0.001 0.000 0.282 83 T C -0.028 174.636 174.700 -0.060 0.000 0.993 83 T CA -0.814 61.305 62.100 0.032 0.000 0.994 83 T CB 1.366 70.221 68.868 -0.022 0.000 1.025 83 T HN 0.710 nan 8.240 nan 0.000 0.529 84 R N 0.490 120.966 120.500 -0.040 0.000 3.534 84 R HA 0.478 4.819 4.340 0.001 0.000 0.312 84 R C -0.715 175.531 176.300 -0.089 0.000 1.419 84 R CA -0.224 55.829 56.100 -0.080 0.000 1.262 84 R CB -0.278 30.013 30.300 -0.014 0.000 1.437 84 R HN 0.486 nan 8.270 nan 0.000 0.627 85 V N -0.071 119.775 119.914 -0.112 0.000 2.881 85 V HA 0.504 4.625 4.120 0.001 0.000 0.316 85 V C 0.155 176.192 176.094 -0.095 0.000 1.070 85 V CA -1.211 61.041 62.300 -0.081 0.000 0.976 85 V CB 2.098 33.887 31.823 -0.057 0.000 1.038 85 V HN 0.014 nan 8.190 nan 0.000 0.446 86 V N -0.860 119.015 119.914 -0.065 0.000 2.472 86 V HA 0.598 4.718 4.120 0.001 0.000 0.290 86 V C -0.147 175.922 176.094 -0.042 0.000 1.037 86 V CA -0.623 61.641 62.300 -0.059 0.000 0.908 86 V CB 0.955 32.751 31.823 -0.045 0.000 0.985 86 V HN 0.930 nan 8.190 nan 0.000 0.454 87 c N 5.994 124.572 118.600 -0.038 0.000 2.358 87 c HA 0.510 5.081 4.570 0.001 0.000 0.342 87 c C 0.141 174.221 174.090 -0.017 0.000 1.234 87 c CA -0.626 55.690 56.329 -0.022 0.000 1.969 87 c CB 1.173 43.673 42.510 -0.017 0.000 2.346 87 c HN 0.894 nan 8.230 nan 0.000 0.525 88 P HA -0.185 nan 4.420 nan 0.000 0.216 88 P C -0.053 177.242 177.300 -0.009 0.000 1.167 88 P CA 1.832 64.926 63.100 -0.010 0.000 0.914 88 P CB -0.031 31.665 31.700 -0.006 0.000 0.793 89 D N -1.907 118.489 120.400 -0.007 0.000 2.340 89 D HA 0.397 5.037 4.640 0.001 0.000 0.240 89 D C 0.433 176.729 176.300 -0.007 0.000 1.001 89 D CA -0.980 53.016 54.000 -0.006 0.000 0.888 89 D CB 0.824 41.622 40.800 -0.004 0.000 1.310 89 D HN 0.027 nan 8.370 nan 0.000 0.474 90 G N 2.066 110.862 108.800 -0.007 0.000 2.991 90 G HA2 0.036 3.996 3.960 0.001 0.000 0.262 90 G HA3 0.036 3.996 3.960 0.001 0.000 0.262 90 G C 0.300 175.198 174.900 -0.005 0.000 0.765 90 G CA -0.574 44.522 45.100 -0.007 0.000 2.051 90 G HN 0.552 nan 8.290 nan 0.000 0.602 91 K N 0.675 121.073 120.400 -0.004 0.000 2.401 91 K HA 0.241 4.562 4.320 0.001 0.000 0.278 91 K C -0.497 176.100 176.600 -0.004 0.000 1.018 91 K CA 0.113 56.399 56.287 -0.002 0.000 0.981 91 K CB 1.180 33.681 32.500 0.001 0.000 0.933 91 K HN 0.120 nan 8.250 nan 0.000 0.477 92 K N 3.364 123.760 120.400 -0.006 0.000 2.740 92 K HA 0.087 4.408 4.320 0.001 0.000 0.246 92 K C -1.034 175.559 176.600 -0.011 0.000 1.021 92 K CA -0.422 55.857 56.287 -0.014 0.000 1.021 92 K CB 1.548 34.038 32.500 -0.015 0.000 1.233 92 K HN 0.777 nan 8.250 nan 0.000 0.497 93 E N 2.345 122.539 120.200 -0.010 0.000 2.179 93 E HA 0.296 4.646 4.350 0.001 0.000 0.275 93 E C -0.870 175.730 176.600 -0.001 0.000 0.945 93 E CA -1.021 55.378 56.400 -0.001 0.000 0.792 93 E CB 1.864 31.568 29.700 0.007 0.000 1.125 93 E HN 0.102 nan 8.360 nan 0.000 0.397 94 K N 2.686 123.091 120.400 0.009 0.000 2.250 94 K HA 0.019 4.339 4.320 0.001 0.000 0.277 94 K C -0.342 176.283 176.600 0.041 0.000 1.091 94 K CA 0.339 56.639 56.287 0.021 0.000 1.046 94 K CB 0.252 32.767 32.500 0.025 0.000 0.982 94 K HN 0.347 nan 8.250 nan 0.000 0.429 95 K N 2.950 123.376 120.400 0.044 0.000 2.259 95 K HA 0.226 4.547 4.320 0.001 0.000 0.252 95 K C -1.057 175.616 176.600 0.121 0.000 0.936 95 K CA -0.813 55.521 56.287 0.078 0.000 0.810 95 K CB 0.730 33.263 32.500 0.055 0.000 1.143 95 K HN 0.225 nan 8.250 nan 0.000 0.427 96 F N 5.281 125.236 119.950 0.008 0.000 2.566 96 F HA 0.184 4.711 4.527 0.001 0.000 0.349 96 F C -0.630 175.187 175.800 0.028 0.000 1.245 96 F CA -0.389 57.617 58.000 0.011 0.000 1.169 96 F CB 0.159 39.160 39.000 0.002 0.000 1.470 96 F HN 0.110 nan 8.300 nan 0.000 0.634 97 V N 5.947 125.708 119.914 -0.254 0.000 2.403 97 V HA 0.076 4.196 4.120 0.001 0.000 0.265 97 V C 0.846 176.715 176.094 -0.375 0.000 1.034 97 V CA 0.333 62.514 62.300 -0.199 0.000 1.036 97 V CB 0.016 31.792 31.823 -0.078 0.000 1.032 97 V HN 0.819 nan 8.190 nan 0.000 0.478 98 T N 3.373 117.778 114.554 -0.248 0.000 2.867 98 T HA 0.810 5.161 4.350 0.001 0.000 0.286 98 T C -0.027 174.660 174.700 -0.022 0.000 1.022 98 T CA -0.216 61.761 62.100 -0.205 0.000 0.933 98 T CB 1.798 70.636 68.868 -0.050 0.000 1.280 98 T HN 0.828 nan 8.240 nan 0.000 0.566 99 A N 0.077 122.921 122.820 0.040 0.000 2.350 99 A HA 0.586 4.907 4.320 0.001 0.000 0.324 99 A C -1.152 176.532 177.584 0.166 0.000 1.118 99 A CA -0.821 51.310 52.037 0.157 0.000 0.783 99 A CB 0.535 19.730 19.000 0.325 0.000 1.236 99 A HN 0.841 nan 8.150 nan 0.000 0.457 100 Y N 2.853 123.197 120.300 0.073 0.000 2.587 100 Y HA 0.272 4.822 4.550 0.001 0.000 0.344 100 Y C 0.583 176.524 175.900 0.069 0.000 1.061 100 Y CA -0.207 57.927 58.100 0.056 0.000 1.370 100 Y CB 0.352 38.836 38.460 0.040 0.000 1.163 100 Y HN 0.545 nan 8.280 nan 0.000 0.527 101 L N 5.604 126.591 121.223 -0.394 0.000 2.567 101 L HA 0.238 4.579 4.340 0.001 0.000 0.225 101 L C 1.565 178.188 176.870 -0.410 0.000 1.119 101 L CA 0.375 55.054 54.840 -0.268 0.000 0.871 101 L CB -0.810 41.145 42.059 -0.174 0.000 1.036 101 L HN 1.011 nan 8.230 nan 0.000 0.459 102 G N 1.122 109.363 108.800 -0.932 0.000 2.552 102 G HA2 -0.323 3.638 3.960 0.001 0.000 0.265 102 G HA3 -0.323 3.638 3.960 0.001 0.000 0.265 102 G C 0.197 174.910 174.900 -0.311 0.000 1.234 102 G CA 0.258 45.016 45.100 -0.571 0.000 0.944 102 G HN 0.262 nan 8.290 nan 0.000 0.568 103 D N 0.995 121.305 120.400 -0.150 0.000 2.355 103 D HA 0.257 4.898 4.640 0.001 0.000 0.218 103 D C 2.326 178.558 176.300 -0.113 0.000 1.004 103 D CA 1.158 55.086 54.000 -0.120 0.000 0.880 103 D CB -0.250 40.512 40.800 -0.064 0.000 0.911 103 D HN 0.785 nan 8.370 nan 0.000 0.528 104 A N 0.577 123.334 122.820 -0.106 0.000 2.238 104 A HA 0.231 4.552 4.320 0.001 0.000 0.208 104 A C 2.094 179.596 177.584 -0.137 0.000 1.177 104 A CA 0.769 52.762 52.037 -0.073 0.000 0.804 104 A CB -0.263 18.725 19.000 -0.020 0.000 0.823 104 A HN 0.232 nan 8.150 nan 0.000 0.482 105 G N -1.447 107.246 108.800 -0.179 0.000 2.939 105 G HA2 0.274 4.235 3.960 0.001 0.000 0.210 105 G HA3 0.274 4.235 3.960 0.001 0.000 0.210 105 G C 0.508 175.293 174.900 -0.192 0.000 1.160 105 G CA -0.063 44.917 45.100 -0.200 0.000 0.770 105 G HN 0.315 nan 8.290 nan 0.000 0.543 106 M N 1.212 120.701 119.600 -0.184 0.000 2.205 106 M HA 0.535 5.016 4.480 0.001 0.000 0.344 106 M C -0.923 175.309 176.300 -0.114 0.000 1.085 106 M CA -0.251 54.943 55.300 -0.176 0.000 1.001 106 M CB 1.416 33.873 32.600 -0.238 0.000 1.626 106 M HN -0.121 nan 8.290 nan 0.000 0.442 107 L N 2.940 124.117 121.223 -0.078 0.000 2.371 107 L HA 0.656 4.996 4.340 0.001 0.000 0.262 107 L C 0.241 177.123 176.870 0.020 0.000 1.006 107 L CA -1.322 53.502 54.840 -0.026 0.000 0.818 107 L CB 1.788 43.823 42.059 -0.039 0.000 1.354 107 L HN 0.677 nan 8.230 nan 0.000 0.415 108 R N -0.046 120.482 120.500 0.045 0.000 2.784 108 R HA 0.116 4.456 4.340 0.001 0.000 0.266 108 R C -1.128 175.239 176.300 0.111 0.000 1.044 108 R CA -0.379 55.772 56.100 0.085 0.000 1.151 108 R CB 0.222 30.568 30.300 0.076 0.000 1.037 108 R HN 0.529 nan 8.270 nan 0.000 0.478 109 Y N 1.563 121.882 120.300 0.032 0.000 2.350 109 Y HA 0.173 4.723 4.550 0.001 0.000 0.340 109 Y C -0.659 175.255 175.900 0.024 0.000 1.006 109 Y CA -0.442 57.677 58.100 0.033 0.000 1.166 109 Y CB 0.938 39.426 38.460 0.048 0.000 1.168 109 Y HN 0.706 nan 8.280 nan 0.000 0.502 110 N N 2.694 121.365 118.700 -0.047 0.000 2.581 110 N HA 0.078 4.819 4.740 0.001 0.000 0.279 110 N C -0.070 175.391 175.510 -0.082 0.000 1.124 110 N CA 0.089 53.147 53.050 0.013 0.000 0.833 110 N CB 1.088 39.577 38.487 0.004 0.000 1.338 110 N HN 0.555 nan 8.380 nan 0.000 0.533 111 S N 2.500 118.209 115.700 0.015 0.000 2.481 111 S HA -0.031 4.440 4.470 0.001 0.000 0.231 111 S C 1.298 175.885 174.600 -0.022 0.000 0.996 111 S CA 0.633 58.824 58.200 -0.015 0.000 0.942 111 S CB -0.047 63.215 63.200 0.103 0.000 0.768 111 S HN 0.530 nan 8.310 nan 0.000 0.520 112 K N 0.298 120.694 120.400 -0.007 0.000 2.211 112 K HA 0.201 4.521 4.320 0.001 0.000 0.203 112 K C 0.145 176.709 176.600 -0.061 0.000 1.050 112 K CA 0.646 56.925 56.287 -0.013 0.000 0.945 112 K CB -0.151 32.355 32.500 0.011 0.000 0.732 112 K HN 0.399 nan 8.250 nan 0.000 0.451 113 L N 1.141 122.304 121.223 -0.099 0.000 2.388 113 L HA 0.393 4.733 4.340 0.001 0.000 0.264 113 L C -2.469 174.311 176.870 -0.151 0.000 0.998 113 L CA -2.466 52.277 54.840 -0.161 0.000 0.817 113 L CB 2.196 44.114 42.059 -0.235 0.000 1.338 113 L HN -0.119 nan 8.230 nan 0.000 0.414 114 P HA 0.309 nan 4.420 nan 0.000 0.279 114 P C -0.950 176.239 177.300 -0.185 0.000 1.252 114 P CA -0.339 62.651 63.100 -0.183 0.000 0.811 114 P CB 1.439 33.025 31.700 -0.190 0.000 1.035 115 I N 1.202 121.647 120.570 -0.208 0.000 2.331 115 I HA 0.242 4.413 4.170 0.001 0.000 0.292 115 I C -0.019 175.994 176.117 -0.174 0.000 0.998 115 I CA -0.867 60.349 61.300 -0.139 0.000 1.267 115 I CB 1.552 39.444 38.000 -0.180 0.000 1.386 115 I HN -0.007 nan 8.210 nan 0.000 0.476 116 V N 7.529 127.378 119.914 -0.108 0.000 2.409 116 V HA 0.442 4.562 4.120 0.001 0.000 0.291 116 V C -0.191 175.901 176.094 -0.003 0.000 1.020 116 V CA -0.582 61.595 62.300 -0.205 0.000 0.848 116 V CB 1.940 33.499 31.823 -0.440 0.000 0.990 116 V HN 0.407 nan 8.190 nan 0.000 0.430 117 V N 5.152 124.989 119.914 -0.129 0.000 2.656 117 V HA 0.510 4.630 4.120 0.001 0.000 0.307 117 V C -1.258 174.740 176.094 -0.161 0.000 1.051 117 V CA -0.918 61.392 62.300 0.016 0.000 0.893 117 V CB 1.983 33.819 31.823 0.023 0.000 0.999 117 V HN 0.722 nan 8.190 nan 0.000 0.426 118 Y N 2.605 123.004 120.300 0.166 0.000 2.331 118 Y HA 0.683 5.234 4.550 0.001 0.000 0.338 118 Y C 0.721 176.728 175.900 0.180 0.000 0.992 118 Y CA -0.358 57.828 58.100 0.144 0.000 1.121 118 Y CB 2.052 40.607 38.460 0.160 0.000 1.184 118 Y HN 0.811 nan 8.280 nan 0.000 0.469 119 T N 1.005 115.708 114.554 0.249 0.000 2.816 119 T HA 0.592 4.943 4.350 0.001 0.000 0.299 119 T C -3.172 171.650 174.700 0.202 0.000 1.230 119 T CA -2.861 59.403 62.100 0.272 0.000 1.007 119 T CB 2.125 71.120 68.868 0.210 0.000 1.289 119 T HN 0.087 nan 8.240 nan 0.000 0.508 120 P HA 0.225 nan 4.420 nan 0.000 0.270 120 P C 0.313 177.678 177.300 0.108 0.000 1.223 120 P CA -0.146 63.036 63.100 0.136 0.000 0.785 120 P CB 0.332 32.110 31.700 0.130 0.000 0.923 121 D N 0.829 121.278 120.400 0.080 0.000 2.190 121 D HA -0.154 4.487 4.640 0.001 0.000 0.200 121 D C 0.979 177.316 176.300 0.062 0.000 0.992 121 D CA 1.426 55.464 54.000 0.062 0.000 0.854 121 D CB -0.526 40.303 40.800 0.049 0.000 0.936 121 D HN 0.497 nan 8.370 nan 0.000 0.462 122 N N 0.431 119.172 118.700 0.069 0.000 2.378 122 N HA 0.021 4.761 4.740 0.001 0.000 0.243 122 N C -0.774 174.786 175.510 0.083 0.000 1.137 122 N CA -0.070 53.019 53.050 0.066 0.000 0.862 122 N CB 0.563 39.083 38.487 0.054 0.000 1.116 122 N HN -0.115 nan 8.380 nan 0.000 0.499 123 V N 0.433 120.405 119.914 0.097 0.000 2.638 123 V HA 0.303 4.424 4.120 0.001 0.000 0.306 123 V C -0.870 175.283 176.094 0.098 0.000 1.052 123 V CA -0.924 61.439 62.300 0.105 0.000 0.885 123 V CB 2.178 34.093 31.823 0.153 0.000 0.999 123 V HN 0.131 nan 8.190 nan 0.000 0.424 124 D N 2.544 123.036 120.400 0.153 0.000 2.181 124 D HA 0.575 5.216 4.640 0.001 0.000 0.248 124 D C -0.746 175.648 176.300 0.158 0.000 1.020 124 D CA -0.235 53.863 54.000 0.164 0.000 0.891 124 D CB 2.747 43.685 40.800 0.230 0.000 1.187 124 D HN 0.250 nan 8.370 nan 0.000 0.443 125 V N 2.355 122.303 119.914 0.056 0.000 2.378 125 V HA 0.288 4.409 4.120 0.001 0.000 0.288 125 V C 0.164 176.273 176.094 0.026 0.000 1.016 125 V CA -0.637 61.676 62.300 0.023 0.000 0.840 125 V CB 1.392 33.195 31.823 -0.034 0.000 0.994 125 V HN 0.307 nan 8.190 nan 0.000 0.431 126 K N 4.197 124.613 120.400 0.026 0.000 2.295 126 K HA 0.818 5.138 4.320 0.001 0.000 0.239 126 K C -1.404 175.284 176.600 0.146 0.000 0.991 126 K CA -0.832 55.452 56.287 -0.006 0.000 0.845 126 K CB 2.625 34.972 32.500 -0.254 0.000 1.197 126 K HN 0.695 nan 8.250 nan 0.000 0.441 127 Y N -1.732 118.526 120.300 -0.072 0.000 2.609 127 Y HA 0.609 5.159 4.550 0.001 0.000 0.336 127 Y C -1.363 174.537 175.900 -0.000 0.000 1.129 127 Y CA -1.317 56.767 58.100 -0.026 0.000 1.040 127 Y CB 1.551 39.986 38.460 -0.041 0.000 1.310 127 Y HN 0.542 nan 8.280 nan 0.000 0.460 128 R N 2.154 122.741 120.500 0.145 0.000 2.564 128 R HA 0.724 5.065 4.340 0.001 0.000 0.284 128 R C -2.012 174.421 176.300 0.222 0.000 1.031 128 R CA -0.817 55.310 56.100 0.045 0.000 0.904 128 R CB 2.290 32.591 30.300 0.002 0.000 1.199 128 R HN 0.767 nan 8.270 nan 0.000 0.443 129 V N 3.732 123.731 119.914 0.141 0.000 2.775 129 V HA 0.301 4.421 4.120 0.001 0.000 0.299 129 V C -0.640 175.515 176.094 0.103 0.000 1.062 129 V CA 0.044 62.490 62.300 0.244 0.000 1.063 129 V CB 0.813 32.760 31.823 0.206 0.000 0.994 129 V HN 0.657 nan 8.190 nan 0.000 0.483 130 W N 3.091 124.438 121.300 0.078 0.000 2.656 130 W HA 0.639 5.300 4.660 0.001 0.000 0.327 130 W C -0.076 176.451 176.519 0.013 0.000 1.041 130 W CA -0.691 56.676 57.345 0.037 0.000 1.229 130 W CB 1.553 31.037 29.460 0.039 0.000 1.397 130 W HN 0.384 nan 8.180 nan 0.000 0.479 131 K N 2.193 122.690 120.400 0.161 0.000 2.270 131 K HA 0.822 5.142 4.320 0.001 0.000 0.255 131 K C -0.299 176.362 176.600 0.102 0.000 0.936 131 K CA -0.655 55.682 56.287 0.084 0.000 0.809 131 K CB 1.397 33.898 32.500 0.002 0.000 1.131 131 K HN 0.535 nan 8.250 nan 0.000 0.427 132 A N 3.358 126.223 122.820 0.076 0.000 2.388 132 A HA 0.194 4.515 4.320 0.001 0.000 0.257 132 A C -0.407 177.203 177.584 0.042 0.000 1.095 132 A CA -0.275 51.802 52.037 0.068 0.000 0.791 132 A CB 0.297 19.327 19.000 0.050 0.000 1.029 132 A HN 0.867 nan 8.150 nan 0.000 0.489 133 E N 0.281 120.507 120.200 0.043 0.000 2.373 133 E HA 0.065 4.416 4.350 0.001 0.000 0.263 133 E C 0.650 177.262 176.600 0.020 0.000 1.073 133 E CA -0.150 56.267 56.400 0.028 0.000 0.894 133 E CB 0.905 30.623 29.700 0.030 0.000 1.008 133 E HN 0.845 nan 8.360 nan 0.000 0.420 134 E N 1.910 122.118 120.200 0.013 0.000 2.150 134 E HA -0.142 4.209 4.350 0.001 0.000 0.193 134 E C 0.228 176.835 176.600 0.011 0.000 0.985 134 E CA 0.781 57.187 56.400 0.010 0.000 0.814 134 E CB 0.281 29.984 29.700 0.005 0.000 0.752 134 E HN 0.055 nan 8.360 nan 0.000 0.466 135 K N 0.778 121.185 120.400 0.012 0.000 2.237 135 K HA 0.194 4.515 4.320 0.001 0.000 0.270 135 K C -0.769 175.840 176.600 0.015 0.000 1.015 135 K CA 0.178 56.473 56.287 0.012 0.000 0.949 135 K CB 0.621 33.128 32.500 0.012 0.000 0.976 135 K HN 0.017 nan 8.250 nan 0.000 0.472 136 I N 4.524 125.102 120.570 0.013 0.000 2.583 136 I HA 0.152 4.322 4.170 0.001 0.000 0.276 136 I C -0.668 175.456 176.117 0.012 0.000 1.089 136 I CA -0.760 60.548 61.300 0.014 0.000 1.103 136 I CB 1.350 39.358 38.000 0.013 0.000 1.209 136 I HN 0.590 nan 8.210 nan 0.000 0.484 137 D N 5.029 125.437 120.400 0.013 0.000 2.344 137 D HA 0.250 4.891 4.640 0.001 0.000 0.244 137 D C -0.236 176.070 176.300 0.011 0.000 1.134 137 D CA -0.182 53.825 54.000 0.012 0.000 0.930 137 D CB 1.289 42.097 40.800 0.013 0.000 1.175 137 D HN 0.376 nan 8.370 nan 0.000 0.437 138 N N -0.310 118.396 118.700 0.010 0.000 2.466 138 N HA 0.418 5.159 4.740 0.001 0.000 0.294 138 N C -0.366 175.150 175.510 0.009 0.000 1.129 138 N CA -0.511 52.545 53.050 0.009 0.000 0.931 138 N CB 1.871 40.362 38.487 0.008 0.000 1.193 138 N HN 0.400 nan 8.380 nan 0.000 0.500 139 A N 0.866 123.692 122.820 0.009 0.000 2.366 139 A HA 0.406 4.727 4.320 0.001 0.000 0.249 139 A C -0.015 177.573 177.584 0.008 0.000 1.084 139 A CA -0.337 51.705 52.037 0.009 0.000 0.794 139 A CB 0.349 19.354 19.000 0.008 0.000 1.034 139 A HN 0.402 nan 8.150 nan 0.000 0.491 140 V N 1.869 121.787 119.914 0.008 0.000 2.417 140 V HA 0.289 4.410 4.120 0.001 0.000 0.291 140 V C 0.050 176.147 176.094 0.006 0.000 1.024 140 V CA -0.657 61.648 62.300 0.007 0.000 0.861 140 V CB 1.336 33.163 31.823 0.007 0.000 0.985 140 V HN 0.605 nan 8.190 nan 0.000 0.436 141 V N 7.449 127.367 119.914 0.006 0.000 2.508 141 V HA 0.602 4.723 4.120 0.001 0.000 0.281 141 V C 0.426 176.523 176.094 0.005 0.000 1.041 141 V CA 0.204 62.508 62.300 0.005 0.000 1.016 141 V CB 0.291 32.117 31.823 0.005 0.000 0.984 141 V HN 1.125 nan 8.190 nan 0.000 0.478 142 R N 0.000 120.503 120.500 0.005 0.000 2.786 142 R HA 0.000 4.341 4.340 0.001 0.000 0.208 142 R CA 0.000 56.103 56.100 0.005 0.000 0.921 142 R CB 0.000 30.303 30.300 0.005 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535