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 3djp_1_A DATA FIRST_RESID 1 DATA SEQUENCE KESAAAKFER QHMDSGNSPS SSSNYcNLMM CCRKMTQGKc KPVNTFVHES DATA SEQUENCE LADVKAVcSQ KKVTcKNGQT NcYQSKSTMR ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QVEKHIIVAc GGKPSVPVHF DASV 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.609 176.600 0.015 0.000 0.988 1 K CA 0.000 56.295 56.287 0.014 0.000 0.838 1 K CB 0.000 32.508 32.500 0.013 0.000 1.064 2 E N 2.929 123.139 120.200 0.016 0.000 2.493 2 E HA 0.051 4.401 4.350 -0.001 0.000 0.255 2 E C -0.374 176.241 176.600 0.023 0.000 0.999 2 E CA 0.236 56.646 56.400 0.018 0.000 0.934 2 E CB 0.447 30.157 29.700 0.016 0.000 0.940 2 E HN 0.606 nan 8.360 nan 0.000 0.473 3 S N 3.355 119.071 115.700 0.026 0.000 2.584 3 S HA 0.207 4.677 4.470 -0.001 0.000 0.270 3 S C 1.169 175.796 174.600 0.044 0.000 1.346 3 S CA -0.185 58.033 58.200 0.030 0.000 1.018 3 S CB 1.687 64.903 63.200 0.026 0.000 0.899 3 S HN 0.623 nan 8.310 nan 0.000 0.542 4 A N 2.338 125.185 122.820 0.045 0.000 1.933 4 A HA 0.142 4.462 4.320 -0.001 0.000 0.218 4 A C 2.414 180.057 177.584 0.099 0.000 1.175 4 A CA 1.782 53.859 52.037 0.067 0.000 0.628 4 A CB -1.666 17.364 19.000 0.050 0.000 0.814 4 A HN 1.373 nan 8.150 nan 0.000 0.444 5 A N -0.118 122.744 122.820 0.069 0.000 1.877 5 A HA 0.156 4.475 4.320 -0.001 0.000 0.216 5 A C 2.508 180.169 177.584 0.129 0.000 1.186 5 A CA 2.113 54.198 52.037 0.081 0.000 0.620 5 A CB -1.021 18.000 19.000 0.035 0.000 0.822 5 A HN 1.069 nan 8.150 nan 0.000 0.443 6 A N -0.286 122.586 122.820 0.086 0.000 1.930 6 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 6 A C 2.120 179.749 177.584 0.075 0.000 1.175 6 A CA 1.955 54.035 52.037 0.071 0.000 0.627 6 A CB -0.427 18.596 19.000 0.038 0.000 0.815 6 A HN 0.581 nan 8.150 nan 0.000 0.443 7 K N -1.457 118.993 120.400 0.084 0.000 2.057 7 K HA -0.155 4.164 4.320 -0.001 0.000 0.207 7 K C 1.785 178.431 176.600 0.078 0.000 1.049 7 K CA 1.588 57.910 56.287 0.059 0.000 0.931 7 K CB -0.341 32.198 32.500 0.065 0.000 0.714 7 K HN 0.383 nan 8.250 nan 0.000 0.440 8 F N 2.297 122.277 119.950 0.051 0.000 2.134 8 F HA -0.157 4.368 4.527 -0.003 0.000 0.299 8 F C 1.843 177.694 175.800 0.086 0.000 1.097 8 F CA 1.755 59.833 58.000 0.129 0.000 1.264 8 F CB -0.000 39.071 39.000 0.119 0.000 1.001 8 F HN 0.138 nan 8.300 nan 0.000 0.479 9 E N -0.129 120.205 120.200 0.223 0.000 2.077 9 E HA -0.277 4.073 4.350 -0.001 0.000 0.193 9 E C 2.319 178.886 176.600 -0.055 0.000 0.989 9 E CA 1.297 57.755 56.400 0.097 0.000 0.800 9 E CB -0.307 29.460 29.700 0.113 0.000 0.746 9 E HN 0.419 nan 8.360 nan 0.000 0.452 10 R N 1.047 121.505 120.500 -0.069 0.000 2.066 10 R HA -0.153 4.187 4.340 -0.001 0.000 0.232 10 R C 2.166 178.339 176.300 -0.211 0.000 1.131 10 R CA 1.522 57.557 56.100 -0.109 0.000 0.955 10 R CB 0.049 30.302 30.300 -0.079 0.000 0.851 10 R HN 0.170 nan 8.270 nan 0.000 0.432 11 Q N -1.373 118.218 119.800 -0.347 0.000 2.245 11 Q HA -0.091 4.249 4.340 -0.001 0.000 0.201 11 Q C 0.922 176.448 176.000 -0.791 0.000 0.955 11 Q CA 0.920 56.348 55.803 -0.625 0.000 0.870 11 Q CB 0.374 28.569 28.738 -0.906 0.000 0.945 11 Q HN 0.590 nan 8.270 nan 0.000 0.461 12 H N -2.245 116.577 119.070 -0.413 0.000 3.535 12 H HA 0.254 4.810 4.556 0.000 0.000 0.260 12 H C -0.021 175.111 175.328 -0.327 0.000 1.173 12 H CA -0.003 55.751 56.048 -0.490 0.000 1.168 12 H CB 0.949 30.108 29.762 -1.005 0.000 1.568 12 H HN 0.082 nan 8.280 nan 0.000 0.602 13 M N 1.399 120.914 119.600 -0.142 0.000 2.205 13 M HA 0.227 4.707 4.480 -0.001 0.000 0.344 13 M C -0.572 175.711 176.300 -0.029 0.000 1.085 13 M CA -0.279 55.004 55.300 -0.029 0.000 1.001 13 M CB 1.657 34.281 32.600 0.041 0.000 1.626 13 M HN -0.030 nan 8.290 nan 0.000 0.442 14 D N 1.911 122.305 120.400 -0.010 0.000 2.621 14 D HA 0.238 4.878 4.640 -0.001 0.000 0.274 14 D C -0.923 175.380 176.300 0.004 0.000 1.215 14 D CA -0.006 53.989 54.000 -0.010 0.000 0.810 14 D CB 0.795 41.583 40.800 -0.019 0.000 1.248 14 D HN 0.365 nan 8.370 nan 0.000 0.517 15 S N 0.667 116.375 115.700 0.012 0.000 2.533 15 S HA 0.665 5.135 4.470 -0.001 0.000 0.282 15 S C 0.566 175.173 174.600 0.012 0.000 1.304 15 S CA 0.319 58.529 58.200 0.017 0.000 1.063 15 S CB 1.158 64.371 63.200 0.022 0.000 0.881 15 S HN 0.666 nan 8.310 nan 0.000 0.493 16 G N 2.355 111.162 108.800 0.012 0.000 2.350 16 G HA2 0.106 4.066 3.960 -0.001 0.000 0.305 16 G HA3 0.106 4.066 3.960 -0.001 0.000 0.305 16 G C -0.171 174.735 174.900 0.010 0.000 1.479 16 G CA -0.821 44.285 45.100 0.010 0.000 0.949 16 G HN 0.453 nan 8.290 nan 0.000 0.651 17 N N -0.481 118.225 118.700 0.010 0.000 2.333 17 N HA 0.088 4.828 4.740 -0.001 0.000 0.178 17 N C 0.942 176.457 175.510 0.008 0.000 1.018 17 N CA 1.312 54.367 53.050 0.009 0.000 0.882 17 N CB 0.328 38.820 38.487 0.008 0.000 0.984 17 N HN 0.373 nan 8.380 nan 0.000 0.434 18 S N 1.025 116.731 115.700 0.009 0.000 2.300 18 S HA 0.235 4.704 4.470 -0.001 0.000 0.172 18 S C -1.907 172.700 174.600 0.011 0.000 1.484 18 S CA -0.877 57.329 58.200 0.009 0.000 1.265 18 S CB 1.851 65.057 63.200 0.011 0.000 1.313 18 S HN 0.160 nan 8.310 nan 0.000 0.387 19 P HA -0.123 nan 4.420 nan 0.000 0.216 19 P C 1.328 178.632 177.300 0.007 0.000 1.150 19 P CA 1.225 64.329 63.100 0.006 0.000 0.837 19 P CB -0.016 31.684 31.700 0.001 0.000 0.786 20 S N -1.941 113.763 115.700 0.006 0.000 2.575 20 S HA 0.086 4.556 4.470 -0.001 0.000 0.215 20 S C 1.075 175.684 174.600 0.015 0.000 0.966 20 S CA -0.333 57.872 58.200 0.008 0.000 0.911 20 S CB -0.864 62.337 63.200 0.002 0.000 0.780 20 S HN 0.081 nan 8.310 nan 0.000 0.514 21 S N 2.207 117.917 115.700 0.017 0.000 2.558 21 S HA 0.070 4.539 4.470 -0.001 0.000 0.287 21 S C 1.588 176.208 174.600 0.034 0.000 1.321 21 S CA 0.282 58.494 58.200 0.019 0.000 1.048 21 S CB 0.448 63.660 63.200 0.020 0.000 0.844 21 S HN 0.681 nan 8.310 nan 0.000 0.512 22 S N 3.116 118.830 115.700 0.023 0.000 2.400 22 S HA -0.150 4.319 4.470 -0.001 0.000 0.232 22 S C 2.030 176.669 174.600 0.065 0.000 1.025 22 S CA 1.325 59.541 58.200 0.027 0.000 0.993 22 S CB -1.088 62.099 63.200 -0.022 0.000 0.808 22 S HN 1.056 nan 8.310 nan 0.000 0.478 23 S N 1.871 117.604 115.700 0.054 0.000 2.469 23 S HA -0.049 4.421 4.470 -0.001 0.000 0.238 23 S C 1.341 175.997 174.600 0.094 0.000 0.998 23 S CA 1.188 59.429 58.200 0.070 0.000 0.957 23 S CB -0.819 62.410 63.200 0.049 0.000 0.764 23 S HN 0.653 nan 8.310 nan 0.000 0.514 24 N N -0.420 118.333 118.700 0.088 0.000 2.336 24 N HA 0.217 4.957 4.740 -0.001 0.000 0.189 24 N C 0.984 176.544 175.510 0.083 0.000 1.113 24 N CA 0.019 53.115 53.050 0.077 0.000 0.858 24 N CB -0.169 38.344 38.487 0.044 0.000 0.970 24 N HN 0.523 nan 8.380 nan 0.000 0.471 25 Y N 0.569 120.860 120.300 -0.015 0.000 2.081 25 Y HA -0.368 4.181 4.550 -0.001 0.000 0.280 25 Y C 2.060 177.919 175.900 -0.069 0.000 1.163 25 Y CA 1.630 59.697 58.100 -0.055 0.000 1.135 25 Y CB -0.523 37.902 38.460 -0.058 0.000 0.970 25 Y HN 0.115 nan 8.280 nan 0.000 0.498 26 c N 1.029 119.657 118.600 0.046 0.000 2.429 26 c HA -0.197 4.373 4.570 -0.001 0.000 0.277 26 c C 2.510 176.519 174.090 -0.134 0.000 1.262 26 c CA 1.263 57.545 56.329 -0.079 0.000 1.733 26 c CB -1.427 41.144 42.510 0.101 0.000 2.010 26 c HN 0.655 nan 8.230 nan 0.000 0.483 27 N N 1.247 119.970 118.700 0.039 0.000 2.061 27 N HA -0.103 4.636 4.740 -0.001 0.000 0.193 27 N C 1.599 177.086 175.510 -0.039 0.000 1.030 27 N CA 1.341 54.444 53.050 0.090 0.000 0.856 27 N CB -0.611 37.936 38.487 0.100 0.000 1.023 27 N HN 0.511 nan 8.380 nan 0.000 0.424 28 L N -0.045 121.103 121.223 -0.125 0.000 2.072 28 L HA -0.025 4.315 4.340 -0.001 0.000 0.205 28 L C 2.350 179.064 176.870 -0.260 0.000 1.079 28 L CA 0.787 55.526 54.840 -0.168 0.000 0.752 28 L CB -0.284 41.669 42.059 -0.176 0.000 0.906 28 L HN 0.124 nan 8.230 nan 0.000 0.436 29 M N -1.016 118.306 119.600 -0.463 0.000 2.156 29 M HA -0.120 4.359 4.480 -0.001 0.000 0.264 29 M C 2.376 178.524 176.300 -0.253 0.000 1.067 29 M CA 1.531 56.486 55.300 -0.575 0.000 1.131 29 M CB -0.602 31.247 32.600 -1.252 0.000 1.368 29 M HN 0.235 nan 8.290 nan 0.000 0.416 30 M N -0.772 118.708 119.600 -0.201 0.000 2.159 30 M HA -0.210 4.270 4.480 -0.001 0.000 0.263 30 M C 2.557 178.831 176.300 -0.044 0.000 1.063 30 M CA 1.246 56.467 55.300 -0.131 0.000 1.110 30 M CB -1.741 30.575 32.600 -0.473 0.000 1.374 30 M HN 0.470 nan 8.290 nan 0.000 0.411 31 C N -0.193 119.080 119.300 -0.045 0.000 2.473 31 C HA -0.167 4.292 4.460 -0.001 0.000 0.279 31 C C 3.255 178.229 174.990 -0.027 0.000 1.250 31 C CA 1.306 60.318 59.018 -0.010 0.000 1.713 31 C CB -1.194 26.537 27.740 -0.014 0.000 2.066 31 C HN 0.734 nan 8.230 nan 0.000 0.474 32 C N 2.085 121.344 119.300 -0.069 0.000 2.413 32 C HA -0.016 4.443 4.460 -0.001 0.000 0.276 32 C C 2.592 177.561 174.990 -0.035 0.000 1.248 32 C CA 1.043 60.022 59.018 -0.066 0.000 1.742 32 C CB -1.502 26.172 27.740 -0.110 0.000 2.017 32 C HN 0.650 nan 8.230 nan 0.000 0.481 33 R N 0.675 121.163 120.500 -0.020 0.000 2.325 33 R HA 0.077 4.416 4.340 -0.001 0.000 0.214 33 R C 0.401 176.720 176.300 0.033 0.000 0.961 33 R CA 0.184 56.303 56.100 0.032 0.000 1.086 33 R CB -0.410 29.964 30.300 0.124 0.000 1.037 33 R HN 0.567 nan 8.270 nan 0.000 0.493 34 K N -0.448 119.965 120.400 0.022 0.000 3.161 34 K HA -0.178 4.142 4.320 -0.001 0.000 0.270 34 K C 0.335 176.955 176.600 0.035 0.000 1.115 34 K CA 0.802 57.106 56.287 0.029 0.000 0.789 34 K CB -2.234 30.280 32.500 0.023 0.000 1.256 34 K HN 0.315 nan 8.250 nan 0.000 0.492 35 M N -0.338 119.285 119.600 0.038 0.000 2.484 35 M HA 0.021 4.501 4.480 -0.001 0.000 0.307 35 M C 0.919 177.278 176.300 0.099 0.000 1.149 35 M CA 0.591 55.916 55.300 0.041 0.000 0.972 35 M CB 0.600 33.198 32.600 -0.004 0.000 1.400 35 M HN 0.233 nan 8.290 nan 0.000 0.508 36 T N -3.313 111.317 114.554 0.126 0.000 3.288 36 T HA 0.282 4.632 4.350 -0.001 0.000 0.293 36 T C 0.065 174.923 174.700 0.264 0.000 1.008 36 T CA -0.536 61.693 62.100 0.215 0.000 0.929 36 T CB 0.169 69.170 68.868 0.222 0.000 1.152 36 T HN 0.211 nan 8.240 nan 0.000 0.517 37 Q N 0.900 120.798 119.800 0.164 0.000 2.296 37 Q HA 0.521 4.860 4.340 -0.001 0.000 0.257 37 Q C 1.150 177.174 176.000 0.039 0.000 0.942 37 Q CA 0.096 55.992 55.803 0.156 0.000 0.939 37 Q CB 1.436 30.225 28.738 0.085 0.000 1.198 37 Q HN 0.541 nan 8.270 nan 0.000 0.429 38 G N 2.659 111.425 108.800 -0.055 0.000 2.579 38 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.222 38 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.222 38 G C 0.095 174.395 174.900 -0.999 0.000 1.201 38 G CA 0.621 45.478 45.100 -0.405 0.000 0.710 38 G HN 0.619 nan 8.290 nan 0.000 0.516 39 K N -0.047 119.993 120.400 -0.600 0.000 2.548 39 K HA 0.577 4.896 4.320 -0.001 0.000 0.282 39 K C -1.011 175.591 176.600 0.003 0.000 1.006 39 K CA -0.171 55.859 56.287 -0.427 0.000 0.892 39 K CB 0.968 33.330 32.500 -0.229 0.000 1.499 39 K HN 0.481 nan 8.250 nan 0.000 0.433 40 c N 1.931 120.606 118.600 0.127 0.000 2.373 40 c HA 0.316 4.886 4.570 -0.001 0.000 0.354 40 c C 0.544 174.730 174.090 0.160 0.000 1.249 40 c CA -0.564 55.884 56.329 0.199 0.000 1.784 40 c CB -0.672 41.917 42.510 0.133 0.000 2.408 40 c HN 0.782 nan 8.230 nan 0.000 0.542 41 K N 4.463 124.978 120.400 0.191 0.000 2.472 41 K HA 0.021 4.340 4.320 -0.001 0.000 0.280 41 K C -1.525 175.207 176.600 0.221 0.000 1.028 41 K CA -0.542 55.831 56.287 0.143 0.000 1.045 41 K CB 0.706 33.253 32.500 0.078 0.000 0.902 41 K HN 0.381 nan 8.250 nan 0.000 0.478 42 P HA -0.074 nan 4.420 nan 0.000 0.217 42 P C -0.575 176.824 177.300 0.166 0.000 1.151 42 P CA 0.488 63.663 63.100 0.126 0.000 0.828 42 P CB 0.388 32.126 31.700 0.064 0.000 0.788 43 V N -0.525 119.454 119.914 0.109 0.000 2.686 43 V HA 0.517 4.637 4.120 -0.001 0.000 0.306 43 V C -0.827 175.245 176.094 -0.037 0.000 1.065 43 V CA -0.557 61.780 62.300 0.061 0.000 0.894 43 V CB 1.941 33.789 31.823 0.042 0.000 1.004 43 V HN -0.050 nan 8.190 nan 0.000 0.424 44 N N 1.269 119.892 118.700 -0.128 0.000 2.446 44 N HA 0.602 5.342 4.740 -0.001 0.000 0.272 44 N C -1.275 173.954 175.510 -0.469 0.000 1.127 44 N CA -0.272 52.574 53.050 -0.341 0.000 0.896 44 N CB 2.430 40.663 38.487 -0.424 0.000 1.658 44 N HN 0.623 nan 8.380 nan 0.000 0.483 45 T N 2.405 116.521 114.554 -0.730 0.000 2.807 45 T HA 0.533 4.882 4.350 -0.001 0.000 0.279 45 T C -1.043 173.107 174.700 -0.916 0.000 0.993 45 T CA -0.182 61.459 62.100 -0.765 0.000 0.970 45 T CB 0.237 68.437 68.868 -1.113 0.000 0.950 45 T HN 0.243 nan 8.240 nan 0.000 0.441 46 F N 1.592 121.339 119.950 -0.338 0.000 2.450 46 F HA 0.609 5.136 4.527 0.001 0.000 0.332 46 F C 0.058 175.575 175.800 -0.473 0.000 1.093 46 F CA -1.005 56.801 58.000 -0.324 0.000 1.003 46 F CB 1.460 40.368 39.000 -0.153 0.000 1.151 46 F HN 0.171 nan 8.300 nan 0.000 0.474 47 V N 3.260 123.042 119.914 -0.220 0.000 2.417 47 V HA 0.233 4.352 4.120 -0.001 0.000 0.291 47 V C 0.161 176.097 176.094 -0.263 0.000 1.024 47 V CA -0.725 61.446 62.300 -0.215 0.000 0.861 47 V CB 1.275 33.089 31.823 -0.016 0.000 0.985 47 V HN 0.731 nan 8.190 nan 0.000 0.436 48 H N 2.114 121.218 119.070 0.057 0.000 2.519 48 H HA 0.341 4.897 4.556 -0.000 0.000 0.289 48 H C 0.286 175.627 175.328 0.021 0.000 1.040 48 H CA -0.151 55.914 56.048 0.028 0.000 1.165 48 H CB 0.524 30.278 29.762 -0.014 0.000 1.462 48 H HN 0.593 nan 8.280 nan 0.000 0.555 49 E N 1.051 121.305 120.200 0.091 0.000 2.239 49 E HA 0.176 4.526 4.350 -0.001 0.000 0.261 49 E C 0.452 177.084 176.600 0.053 0.000 1.016 49 E CA -0.547 55.892 56.400 0.065 0.000 0.882 49 E CB 1.593 31.322 29.700 0.049 0.000 1.190 49 E HN 0.202 nan 8.360 nan 0.000 0.415 50 S N 0.311 116.035 115.700 0.040 0.000 2.573 50 S HA -0.031 4.439 4.470 -0.001 0.000 0.277 50 S C 1.168 175.786 174.600 0.031 0.000 1.346 50 S CA -0.535 57.685 58.200 0.033 0.000 1.034 50 S CB 0.503 63.717 63.200 0.024 0.000 0.879 50 S HN 0.511 nan 8.310 nan 0.000 0.528 51 L N 2.967 124.207 121.223 0.029 0.000 2.079 51 L HA 0.003 4.342 4.340 -0.001 0.000 0.210 51 L C 2.597 179.476 176.870 0.016 0.000 1.081 51 L CA 2.394 57.249 54.840 0.025 0.000 0.752 51 L CB -1.528 40.545 42.059 0.023 0.000 0.896 51 L HN 0.969 nan 8.230 nan 0.000 0.433 52 A N -0.880 121.947 122.820 0.012 0.000 1.908 52 A HA -0.235 4.084 4.320 -0.001 0.000 0.218 52 A C 2.001 179.587 177.584 0.004 0.000 1.181 52 A CA 1.958 53.998 52.037 0.005 0.000 0.627 52 A CB -0.819 18.184 19.000 0.004 0.000 0.818 52 A HN 0.514 nan 8.150 nan 0.000 0.445 53 D N -0.446 119.961 120.400 0.011 0.000 2.144 53 D HA -0.082 4.558 4.640 -0.001 0.000 0.200 53 D C 2.047 178.355 176.300 0.014 0.000 0.978 53 D CA 1.364 55.372 54.000 0.013 0.000 0.833 53 D CB -0.306 40.505 40.800 0.019 0.000 0.961 53 D HN 0.237 nan 8.370 nan 0.000 0.470 54 V N 0.868 120.794 119.914 0.020 0.000 2.379 54 V HA -0.184 3.935 4.120 -0.001 0.000 0.245 54 V C 2.250 178.345 176.094 0.002 0.000 1.044 54 V CA 1.345 63.659 62.300 0.024 0.000 1.036 54 V CB -0.346 31.502 31.823 0.042 0.000 0.664 54 V HN 0.154 nan 8.190 nan 0.000 0.453 55 K N 0.586 120.982 120.400 -0.006 0.000 2.103 55 K HA -0.139 4.181 4.320 -0.001 0.000 0.207 55 K C 2.272 178.840 176.600 -0.054 0.000 1.048 55 K CA 1.427 57.697 56.287 -0.029 0.000 0.930 55 K CB -0.435 32.052 32.500 -0.022 0.000 0.716 55 K HN 0.474 nan 8.250 nan 0.000 0.444 56 A N 1.091 123.889 122.820 -0.037 0.000 2.024 56 A HA -0.125 4.194 4.320 -0.001 0.000 0.220 56 A C 2.266 179.813 177.584 -0.061 0.000 1.164 56 A CA 1.287 53.298 52.037 -0.043 0.000 0.643 56 A CB -0.588 18.402 19.000 -0.017 0.000 0.806 56 A HN 0.083 nan 8.150 nan 0.000 0.451 57 V N -0.849 119.036 119.914 -0.048 0.000 2.469 57 V HA -0.324 3.796 4.120 -0.001 0.000 0.251 57 V C 2.366 178.373 176.094 -0.145 0.000 1.064 57 V CA 1.859 64.139 62.300 -0.034 0.000 1.066 57 V CB -1.201 30.626 31.823 0.007 0.000 0.667 57 V HN 0.713 nan 8.190 nan 0.000 0.461 58 c N 0.849 119.278 118.600 -0.286 0.000 2.443 58 c HA -0.033 4.537 4.570 -0.001 0.000 0.290 58 c C 2.347 175.973 174.090 -0.774 0.000 1.476 58 c CA 1.101 57.010 56.329 -0.699 0.000 1.772 58 c CB -1.627 40.622 42.510 -0.434 0.000 1.714 58 c HN 0.736 nan 8.230 nan 0.000 0.562 59 S N -1.664 113.833 115.700 -0.338 0.000 2.663 59 S HA 0.245 4.715 4.470 -0.001 0.000 0.243 59 S C 0.212 174.798 174.600 -0.022 0.000 1.009 59 S CA -0.426 57.672 58.200 -0.170 0.000 0.988 59 S CB 0.057 63.197 63.200 -0.101 0.000 0.896 59 S HN 0.691 nan 8.310 nan 0.000 0.502 60 Q N 1.532 121.351 119.800 0.030 0.000 2.997 60 Q HA 0.390 4.730 4.340 -0.001 0.000 0.195 60 Q C -0.284 175.833 176.000 0.194 0.000 1.138 60 Q CA -0.845 55.018 55.803 0.100 0.000 0.552 60 Q CB 0.297 29.078 28.738 0.073 0.000 4.881 60 Q HN 0.288 nan 8.270 nan 0.000 0.330 61 K N 1.986 122.470 120.400 0.140 0.000 2.338 61 K HA 0.051 4.371 4.320 -0.001 0.000 0.290 61 K C -0.728 175.896 176.600 0.041 0.000 1.069 61 K CA 0.037 56.371 56.287 0.078 0.000 0.941 61 K CB 0.328 32.837 32.500 0.015 0.000 1.023 61 K HN 0.184 nan 8.250 nan 0.000 0.477 62 K N 3.276 123.647 120.400 -0.050 0.000 2.472 62 K HA 0.007 4.327 4.320 -0.001 0.000 0.280 62 K C -0.089 176.383 176.600 -0.214 0.000 1.028 62 K CA 0.106 56.208 56.287 -0.308 0.000 1.045 62 K CB 0.584 32.919 32.500 -0.275 0.000 0.902 62 K HN 0.500 nan 8.250 nan 0.000 0.478 63 V N -0.158 119.604 119.914 -0.252 0.000 3.007 63 V HA 0.379 4.499 4.120 -0.001 0.000 0.311 63 V C -0.114 175.881 176.094 -0.164 0.000 1.120 63 V CA -1.055 61.149 62.300 -0.161 0.000 0.980 63 V CB 1.865 33.622 31.823 -0.111 0.000 1.033 63 V HN 0.617 nan 8.190 nan 0.000 0.429 64 T N 2.269 116.754 114.554 -0.115 0.000 2.901 64 T HA 0.288 4.637 4.350 -0.001 0.000 0.301 64 T C 0.337 174.992 174.700 -0.076 0.000 1.012 64 T CA 0.023 62.066 62.100 -0.095 0.000 1.135 64 T CB 0.257 69.084 68.868 -0.069 0.000 0.936 64 T HN 0.997 nan 8.240 nan 0.000 0.539 65 c N 3.564 122.124 118.600 -0.066 0.000 2.689 65 c HA 0.108 4.678 4.570 -0.001 0.000 0.409 65 c C 2.262 176.336 174.090 -0.027 0.000 1.293 65 c CA -0.669 55.637 56.329 -0.038 0.000 2.136 65 c CB -0.132 42.360 42.510 -0.030 0.000 2.719 65 c HN 0.947 nan 8.230 nan 0.000 0.644 66 K N 1.786 122.183 120.400 -0.006 0.000 2.113 66 K HA -0.195 4.125 4.320 -0.001 0.000 0.208 66 K C 1.494 178.090 176.600 -0.007 0.000 1.047 66 K CA 2.087 58.375 56.287 0.001 0.000 0.928 66 K CB -0.170 32.346 32.500 0.027 0.000 0.716 66 K HN 0.802 nan 8.250 nan 0.000 0.446 67 N N -0.524 118.166 118.700 -0.017 0.000 2.383 67 N HA 0.007 4.747 4.740 -0.001 0.000 0.192 67 N C 0.885 176.373 175.510 -0.036 0.000 1.141 67 N CA 0.932 53.964 53.050 -0.030 0.000 0.851 67 N CB 0.593 39.048 38.487 -0.054 0.000 0.976 67 N HN 0.264 nan 8.380 nan 0.000 0.465 68 G N -0.647 108.132 108.800 -0.035 0.000 2.199 68 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.254 68 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.254 68 G C -0.116 174.758 174.900 -0.043 0.000 0.982 68 G CA 0.226 45.303 45.100 -0.037 0.000 0.632 68 G HN 0.513 nan 8.290 nan 0.000 0.529 69 Q N 0.212 119.982 119.800 -0.049 0.000 2.454 69 Q HA 0.441 4.780 4.340 -0.001 0.000 0.247 69 Q C 1.253 177.219 176.000 -0.057 0.000 1.028 69 Q CA 0.972 56.745 55.803 -0.050 0.000 0.910 69 Q CB 0.437 29.143 28.738 -0.055 0.000 1.276 69 Q HN 0.512 nan 8.270 nan 0.000 0.489 70 T N -2.358 112.162 114.554 -0.057 0.000 3.228 70 T HA 0.100 4.450 4.350 -0.001 0.000 0.278 70 T C 0.160 174.799 174.700 -0.102 0.000 1.014 70 T CA -0.550 61.502 62.100 -0.080 0.000 0.904 70 T CB -0.180 68.651 68.868 -0.063 0.000 1.110 70 T HN 0.601 nan 8.240 nan 0.000 0.541 71 N N 0.257 118.913 118.700 -0.073 0.000 2.401 71 N HA 0.213 4.953 4.740 -0.001 0.000 0.264 71 N C -0.516 174.979 175.510 -0.026 0.000 1.238 71 N CA -0.470 52.564 53.050 -0.026 0.000 0.889 71 N CB -0.676 37.855 38.487 0.073 0.000 1.196 71 N HN 0.272 nan 8.380 nan 0.000 0.511 72 c N 0.315 118.797 118.600 -0.197 0.000 2.358 72 c HA 0.639 5.209 4.570 -0.001 0.000 0.354 72 c C -0.750 173.091 174.090 -0.415 0.000 1.183 72 c CA -0.255 55.994 56.329 -0.134 0.000 2.150 72 c CB -0.131 42.328 42.510 -0.087 0.000 2.361 72 c HN 0.456 nan 8.230 nan 0.000 0.535 73 Y N 0.390 120.662 120.300 -0.046 0.000 2.479 73 Y HA 0.418 4.968 4.550 -0.001 0.000 0.338 73 Y C -0.168 175.699 175.900 -0.056 0.000 1.055 73 Y CA -0.448 57.627 58.100 -0.041 0.000 1.023 73 Y CB 1.213 39.656 38.460 -0.029 0.000 1.287 73 Y HN 0.607 nan 8.280 nan 0.000 0.447 74 Q N 2.143 121.995 119.800 0.087 0.000 2.282 74 Q HA 0.515 4.854 4.340 -0.001 0.000 0.260 74 Q C -0.543 175.504 176.000 0.078 0.000 0.964 74 Q CA -0.852 54.973 55.803 0.037 0.000 0.880 74 Q CB 1.472 30.196 28.738 -0.023 0.000 1.286 74 Q HN 0.808 nan 8.270 nan 0.000 0.445 75 S N 2.582 118.340 115.700 0.097 0.000 2.549 75 S HA 0.024 4.493 4.470 -0.001 0.000 0.286 75 S C 0.865 175.581 174.600 0.193 0.000 1.314 75 S CA -0.034 58.240 58.200 0.125 0.000 1.062 75 S CB 0.998 64.266 63.200 0.112 0.000 0.865 75 S HN 0.836 nan 8.310 nan 0.000 0.498 76 K N 1.994 122.476 120.400 0.138 0.000 2.097 76 K HA 0.008 4.328 4.320 -0.001 0.000 0.205 76 K C 0.361 177.101 176.600 0.233 0.000 1.050 76 K CA 0.863 57.232 56.287 0.138 0.000 0.938 76 K CB -0.215 32.333 32.500 0.079 0.000 0.718 76 K HN 0.462 nan 8.250 nan 0.000 0.442 77 S N 0.944 116.742 115.700 0.164 0.000 2.648 77 S HA 0.238 4.707 4.470 -0.001 0.000 0.305 77 S C -0.519 173.977 174.600 -0.173 0.000 1.094 77 S CA -0.743 57.485 58.200 0.046 0.000 0.983 77 S CB 1.790 64.998 63.200 0.014 0.000 1.101 77 S HN 0.448 nan 8.310 nan 0.000 0.514 78 T N 0.073 114.379 114.554 -0.414 0.000 2.900 78 T HA 0.520 4.870 4.350 -0.001 0.000 0.307 78 T C -0.158 174.456 174.700 -0.144 0.000 1.065 78 T CA -0.277 61.576 62.100 -0.411 0.000 1.105 78 T CB -0.086 68.576 68.868 -0.343 0.000 0.979 78 T HN 0.479 nan 8.240 nan 0.000 0.544 79 M N 1.077 120.629 119.600 -0.079 0.000 2.591 79 M HA 0.407 4.886 4.480 -0.001 0.000 0.306 79 M C -0.076 176.235 176.300 0.018 0.000 1.190 79 M CA -0.899 54.397 55.300 -0.007 0.000 0.889 79 M CB 2.745 35.363 32.600 0.030 0.000 1.728 79 M HN 0.560 nan 8.290 nan 0.000 0.458 80 R N 2.639 123.166 120.500 0.046 0.000 2.296 80 R HA 0.523 4.863 4.340 -0.001 0.000 0.323 80 R C -0.605 175.773 176.300 0.130 0.000 1.067 80 R CA 0.046 56.197 56.100 0.086 0.000 0.946 80 R CB -0.046 30.311 30.300 0.096 0.000 0.991 80 R HN 0.594 nan 8.270 nan 0.000 0.448 81 I N -1.875 118.765 120.570 0.116 0.000 3.042 81 I HA 0.591 4.761 4.170 -0.001 0.000 0.310 81 I C -0.805 175.379 176.117 0.113 0.000 1.117 81 I CA -0.828 60.503 61.300 0.052 0.000 1.003 81 I CB 2.890 40.901 38.000 0.019 0.000 1.228 81 I HN 0.216 nan 8.210 nan 0.000 0.443 82 T N 2.074 116.678 114.554 0.083 0.000 2.812 82 T HA 0.363 4.713 4.350 -0.001 0.000 0.282 82 T C -1.022 173.742 174.700 0.108 0.000 0.990 82 T CA -0.369 61.826 62.100 0.157 0.000 0.960 82 T CB 1.175 70.224 68.868 0.302 0.000 0.948 82 T HN 0.507 nan 8.240 nan 0.000 0.438 83 D N 1.775 122.223 120.400 0.080 0.000 2.210 83 D HA 0.375 5.015 4.640 -0.001 0.000 0.249 83 D C -0.480 175.884 176.300 0.106 0.000 1.078 83 D CA -0.235 53.791 54.000 0.043 0.000 0.875 83 D CB 1.195 42.018 40.800 0.039 0.000 1.175 83 D HN 0.486 nan 8.370 nan 0.000 0.440 84 c N 3.273 121.919 118.600 0.076 0.000 2.301 84 c HA 0.506 5.076 4.570 -0.001 0.000 0.323 84 c C 0.286 174.497 174.090 0.201 0.000 1.265 84 c CA -0.846 55.559 56.329 0.128 0.000 1.503 84 c CB 0.113 42.610 42.510 -0.021 0.000 2.195 84 c HN 0.354 nan 8.230 nan 0.000 0.477 85 R N 1.978 122.655 120.500 0.296 0.000 2.561 85 R HA 0.361 4.700 4.340 -0.001 0.000 0.297 85 R C -0.530 175.898 176.300 0.214 0.000 0.969 85 R CA -0.543 55.707 56.100 0.249 0.000 0.879 85 R CB 1.827 32.201 30.300 0.124 0.000 1.178 85 R HN 0.727 nan 8.270 nan 0.000 0.445 86 E N 2.111 122.341 120.200 0.050 0.000 2.502 86 E HA -0.056 4.293 4.350 -0.001 0.000 0.261 86 E C 0.384 176.921 176.600 -0.105 0.000 0.974 86 E CA 0.645 56.897 56.400 -0.245 0.000 0.936 86 E CB 0.730 30.297 29.700 -0.222 0.000 0.926 86 E HN 0.517 nan 8.360 nan 0.000 0.459 87 T N -0.054 114.425 114.554 -0.125 0.000 2.754 87 T HA 0.208 4.557 4.350 -0.001 0.000 0.286 87 T C 1.393 176.061 174.700 -0.053 0.000 0.997 87 T CA -0.382 61.683 62.100 -0.058 0.000 0.982 87 T CB 1.317 70.159 68.868 -0.043 0.000 1.027 87 T HN 0.465 nan 8.240 nan 0.000 0.529 88 G N 0.375 109.158 108.800 -0.028 0.000 2.418 88 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.217 88 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.217 88 G C 1.753 176.637 174.900 -0.028 0.000 1.158 88 G CA 0.857 45.943 45.100 -0.022 0.000 0.771 88 G HN 0.732 nan 8.290 nan 0.000 0.545 89 S N 0.307 115.989 115.700 -0.030 0.000 2.370 89 S HA -0.068 4.402 4.470 -0.001 0.000 0.226 89 S C 1.642 176.217 174.600 -0.042 0.000 1.033 89 S CA 0.761 58.943 58.200 -0.030 0.000 1.011 89 S CB -0.360 62.824 63.200 -0.026 0.000 0.852 89 S HN 0.397 nan 8.310 nan 0.000 0.457 90 S N 1.843 117.501 115.700 -0.070 0.000 2.593 90 S HA 0.120 4.590 4.470 -0.001 0.000 0.300 90 S C -0.302 174.263 174.600 -0.058 0.000 1.267 90 S CA 0.175 58.316 58.200 -0.098 0.000 1.065 90 S CB -0.006 63.076 63.200 -0.195 0.000 0.807 90 S HN 0.415 nan 8.310 nan 0.000 0.499 91 K N 3.947 124.325 120.400 -0.036 0.000 2.561 91 K HA 0.164 4.484 4.320 -0.001 0.000 0.254 91 K C -1.498 175.125 176.600 0.039 0.000 0.942 91 K CA -0.778 55.516 56.287 0.011 0.000 0.818 91 K CB 0.909 33.414 32.500 0.010 0.000 1.306 91 K HN 0.676 nan 8.250 nan 0.000 0.435 92 Y N 5.352 125.638 120.300 -0.023 0.000 2.702 92 Y HA 0.057 4.607 4.550 -0.000 0.000 0.336 92 Y C -1.489 174.408 175.900 -0.004 0.000 1.235 92 Y CA -0.493 57.603 58.100 -0.008 0.000 1.492 92 Y CB 0.859 39.319 38.460 0.001 0.000 1.308 92 Y HN 0.505 nan 8.280 nan 0.000 0.589 93 P HA 0.100 nan 4.420 nan 0.000 0.257 93 P C -1.205 175.848 177.300 -0.412 0.000 1.325 93 P CA 0.326 62.751 63.100 -1.124 0.000 0.850 93 P CB -0.083 30.985 31.700 -1.052 0.000 1.324 94 N N 0.091 118.666 118.700 -0.209 0.000 3.105 94 N HA 0.158 4.897 4.740 -0.001 0.000 0.256 94 N C -0.573 174.898 175.510 -0.066 0.000 1.174 94 N CA -0.342 52.644 53.050 -0.106 0.000 1.030 94 N CB -0.159 38.282 38.487 -0.077 0.000 1.305 94 N HN 0.059 nan 8.380 nan 0.000 0.509 95 c N 1.703 120.284 118.600 -0.033 0.000 2.576 95 c HA 0.641 5.210 4.570 -0.001 0.000 0.401 95 c C 0.940 174.980 174.090 -0.083 0.000 1.314 95 c CA -0.756 55.545 56.329 -0.046 0.000 1.855 95 c CB -1.239 41.345 42.510 0.123 0.000 2.537 95 c HN 0.603 nan 8.230 nan 0.000 0.578 96 A N 3.599 126.258 122.820 -0.269 0.000 2.371 96 A HA 0.837 5.157 4.320 -0.001 0.000 0.311 96 A C -1.398 175.941 177.584 -0.408 0.000 1.068 96 A CA -0.358 51.572 52.037 -0.178 0.000 0.744 96 A CB 0.725 19.667 19.000 -0.097 0.000 1.239 96 A HN 0.800 nan 8.150 nan 0.000 0.435 97 Y N 0.969 121.289 120.300 0.034 0.000 2.499 97 Y HA 0.492 5.041 4.550 -0.001 0.000 0.347 97 Y C 0.325 176.254 175.900 0.050 0.000 0.987 97 Y CA -0.823 57.304 58.100 0.045 0.000 1.044 97 Y CB 2.006 40.501 38.460 0.059 0.000 1.245 97 Y HN 0.539 nan 8.280 nan 0.000 0.461 98 K N 1.909 122.430 120.400 0.202 0.000 2.227 98 K HA 0.361 4.681 4.320 -0.001 0.000 0.280 98 K C -0.957 175.748 176.600 0.175 0.000 1.041 98 K CA -0.122 56.253 56.287 0.147 0.000 0.905 98 K CB 1.026 33.584 32.500 0.097 0.000 1.068 98 K HN 0.757 nan 8.250 nan 0.000 0.470 99 T N 3.049 117.695 114.554 0.154 0.000 2.767 99 T HA 0.314 4.664 4.350 -0.001 0.000 0.288 99 T C -0.509 174.254 174.700 0.105 0.000 0.963 99 T CA -0.167 62.030 62.100 0.161 0.000 1.019 99 T CB 0.959 69.935 68.868 0.180 0.000 0.923 99 T HN 0.418 nan 8.240 nan 0.000 0.468 100 T N 4.246 118.859 114.554 0.098 0.000 2.928 100 T HA 0.349 4.698 4.350 -0.001 0.000 0.296 100 T C -0.556 174.176 174.700 0.053 0.000 1.000 100 T CA -0.753 61.385 62.100 0.064 0.000 0.989 100 T CB 1.553 70.458 68.868 0.061 0.000 1.005 100 T HN 0.477 nan 8.240 nan 0.000 0.442 101 Q N 2.058 121.874 119.800 0.027 0.000 2.271 101 Q HA 0.726 5.066 4.340 -0.001 0.000 0.258 101 Q C -0.261 175.753 176.000 0.024 0.000 0.936 101 Q CA -0.812 55.003 55.803 0.020 0.000 0.909 101 Q CB 1.850 30.573 28.738 -0.025 0.000 1.253 101 Q HN 0.620 nan 8.270 nan 0.000 0.440 102 V N -1.106 118.830 119.914 0.037 0.000 3.181 102 V HA 0.572 4.692 4.120 -0.001 0.000 0.308 102 V C -1.173 174.940 176.094 0.031 0.000 1.214 102 V CA -1.102 61.217 62.300 0.031 0.000 1.053 102 V CB 2.448 34.294 31.823 0.038 0.000 1.069 102 V HN 0.720 nan 8.190 nan 0.000 0.441 103 E N 1.277 121.487 120.200 0.016 0.000 2.145 103 E HA 0.638 4.988 4.350 -0.001 0.000 0.262 103 E C -1.202 175.387 176.600 -0.019 0.000 0.883 103 E CA -0.644 55.754 56.400 -0.003 0.000 0.748 103 E CB 2.122 31.811 29.700 -0.018 0.000 1.140 103 E HN 0.642 nan 8.360 nan 0.000 0.417 104 K N 1.359 121.746 120.400 -0.021 0.000 2.512 104 K HA 0.361 4.680 4.320 -0.001 0.000 0.263 104 K C -0.731 175.832 176.600 -0.060 0.000 0.966 104 K CA -0.955 55.323 56.287 -0.015 0.000 0.851 104 K CB 1.868 34.410 32.500 0.070 0.000 1.395 104 K HN 0.444 nan 8.250 nan 0.000 0.440 105 H N 1.765 120.858 119.070 0.039 0.000 2.815 105 H HA 0.135 4.691 4.556 -0.000 0.000 0.350 105 H C 0.194 175.535 175.328 0.022 0.000 1.080 105 H CA 0.308 56.372 56.048 0.026 0.000 1.433 105 H CB 0.498 30.267 29.762 0.011 0.000 1.432 105 H HN 0.476 nan 8.280 nan 0.000 0.592 106 I N 0.305 120.943 120.570 0.112 0.000 2.607 106 I HA 0.515 4.685 4.170 -0.001 0.000 0.305 106 I C -0.493 175.554 176.117 -0.117 0.000 0.995 106 I CA -0.928 60.361 61.300 -0.018 0.000 1.148 106 I CB 1.546 39.562 38.000 0.027 0.000 1.323 106 I HN 0.319 nan 8.210 nan 0.000 0.461 107 I N 5.886 126.264 120.570 -0.321 0.000 2.418 107 I HA 0.501 4.670 4.170 -0.001 0.000 0.287 107 I C -0.436 175.442 176.117 -0.397 0.000 1.008 107 I CA -0.919 60.233 61.300 -0.248 0.000 1.104 107 I CB 1.937 39.833 38.000 -0.174 0.000 1.264 107 I HN 0.568 nan 8.210 nan 0.000 0.438 108 V N 2.622 122.422 119.914 -0.190 0.000 2.914 108 V HA 0.918 5.038 4.120 -0.001 0.000 0.314 108 V C -0.050 176.070 176.094 0.044 0.000 1.084 108 V CA -0.785 61.433 62.300 -0.137 0.000 0.963 108 V CB 1.720 33.494 31.823 -0.082 0.000 1.025 108 V HN 0.748 nan 8.190 nan 0.000 0.432 109 A N 1.824 124.703 122.820 0.098 0.000 2.331 109 A HA 0.713 5.033 4.320 -0.001 0.000 0.283 109 A C -0.026 177.645 177.584 0.144 0.000 1.142 109 A CA -0.270 51.854 52.037 0.145 0.000 0.812 109 A CB 0.267 19.352 19.000 0.141 0.000 1.074 109 A HN 1.173 nan 8.150 nan 0.000 0.497 110 c N 1.509 120.220 118.600 0.185 0.000 2.417 110 c HA 0.934 5.504 4.570 -0.001 0.000 0.324 110 c C 0.816 174.960 174.090 0.091 0.000 1.240 110 c CA 0.038 56.428 56.329 0.100 0.000 1.632 110 c CB 0.824 43.332 42.510 -0.004 0.000 2.241 110 c HN 1.200 nan 8.230 nan 0.000 0.499 111 G N 0.687 109.515 108.800 0.048 0.000 2.682 111 G HA2 0.816 4.775 3.960 -0.001 0.000 0.290 111 G HA3 0.816 4.775 3.960 -0.001 0.000 0.290 111 G C -0.427 174.485 174.900 0.020 0.000 1.425 111 G CA 0.416 45.539 45.100 0.039 0.000 0.807 111 G HN 1.760 nan 8.290 nan 0.000 0.482 112 G N -0.706 108.104 108.800 0.017 0.000 2.760 112 G HA2 0.074 4.034 3.960 -0.001 0.000 0.246 112 G HA3 0.074 4.034 3.960 -0.001 0.000 0.246 112 G C -0.699 174.204 174.900 0.005 0.000 1.359 112 G CA -0.107 44.999 45.100 0.010 0.000 0.861 112 G HN 0.798 nan 8.290 nan 0.000 0.541 113 K N 1.083 121.484 120.400 0.002 0.000 2.613 113 K HA 0.436 4.756 4.320 -0.001 0.000 0.248 113 K C -2.235 174.363 176.600 -0.003 0.000 0.959 113 K CA -1.297 54.989 56.287 -0.002 0.000 0.855 113 K CB 1.904 34.404 32.500 0.000 0.000 1.143 113 K HN 0.533 nan 8.250 nan 0.000 0.437 114 P HA 0.002 nan 4.420 nan 0.000 0.268 114 P C -0.436 176.852 177.300 -0.019 0.000 1.208 114 P CA -0.359 62.732 63.100 -0.015 0.000 0.777 114 P CB 0.650 32.339 31.700 -0.017 0.000 0.875 115 S N 0.878 116.559 115.700 -0.031 0.000 2.465 115 S HA 0.379 4.848 4.470 -0.001 0.000 0.280 115 S C -0.045 174.520 174.600 -0.058 0.000 1.232 115 S CA -0.587 57.588 58.200 -0.041 0.000 1.066 115 S CB -0.861 62.301 63.200 -0.065 0.000 0.929 115 S HN 0.352 nan 8.310 nan 0.000 0.494 116 V N 3.186 123.080 119.914 -0.033 0.000 3.102 116 V HA 0.774 4.893 4.120 -0.001 0.000 0.312 116 V C -2.995 173.095 176.094 -0.007 0.000 1.135 116 V CA -3.049 59.234 62.300 -0.028 0.000 1.022 116 V CB 1.170 32.987 31.823 -0.010 0.000 1.056 116 V HN 0.531 nan 8.190 nan 0.000 0.436 117 P HA 0.236 nan 4.420 nan 0.000 0.267 117 P C 0.505 177.835 177.300 0.050 0.000 1.205 117 P CA 0.394 63.512 63.100 0.030 0.000 0.765 117 P CB 0.913 32.633 31.700 0.033 0.000 0.828 118 V N 0.068 120.028 119.914 0.077 0.000 3.548 118 V HA 0.371 4.491 4.120 -0.001 0.000 0.279 118 V C 0.097 176.285 176.094 0.158 0.000 1.446 118 V CA 0.392 62.748 62.300 0.092 0.000 1.023 118 V CB -0.650 31.218 31.823 0.076 0.000 0.820 118 V HN 0.530 nan 8.190 nan 0.000 0.438 119 H N -0.346 118.750 119.070 0.044 0.000 3.038 119 H HA 0.578 5.134 4.556 -0.000 0.000 0.362 119 H C -1.935 173.437 175.328 0.073 0.000 1.167 119 H CA -0.857 55.225 56.048 0.056 0.000 1.197 119 H CB 2.005 31.787 29.762 0.032 0.000 1.840 119 H HN 0.142 nan 8.280 nan 0.000 0.540 120 F N 4.347 123.930 119.950 -0.610 0.000 2.391 120 F HA 0.219 4.746 4.527 -0.000 0.000 0.359 120 F C 0.521 175.980 175.800 -0.569 0.000 1.122 120 F CA -0.172 57.569 58.000 -0.431 0.000 1.120 120 F CB 0.940 39.749 39.000 -0.319 0.000 1.142 120 F HN 0.784 nan 8.300 nan 0.000 0.483 121 D N 3.591 123.685 120.400 -0.510 0.000 2.197 121 D HA 0.370 5.010 4.640 -0.001 0.000 0.212 121 D C -0.273 175.963 176.300 -0.106 0.000 0.963 121 D CA 1.194 55.105 54.000 -0.148 0.000 0.864 121 D CB 0.430 41.203 40.800 -0.045 0.000 1.009 121 D HN 0.592 nan 8.370 nan 0.000 0.479 122 A N -1.125 121.508 122.820 -0.311 0.000 2.567 122 A HA 0.571 4.891 4.320 -0.001 0.000 0.291 122 A C -1.282 176.246 177.584 -0.094 0.000 1.048 122 A CA -0.329 51.671 52.037 -0.062 0.000 0.661 122 A CB 0.852 19.833 19.000 -0.031 0.000 1.288 122 A HN 0.160 nan 8.150 nan 0.000 0.424 123 S N -0.477 115.293 115.700 0.117 0.000 2.566 123 S HA 0.886 5.355 4.470 -0.001 0.000 0.298 123 S C -0.578 174.077 174.600 0.092 0.000 1.083 123 S CA -0.219 58.056 58.200 0.125 0.000 0.978 123 S CB 1.461 64.794 63.200 0.221 0.000 1.073 123 S HN 2.271 nan 8.310 nan 0.000 0.491 124 V N 0.000 119.977 119.914 0.106 0.000 2.409 124 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 124 V CA 0.000 62.358 62.300 0.097 0.000 1.235 124 V CB 0.000 31.851 31.823 0.047 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556