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 3f8g_1_B DATA FIRST_RESID 1 DATA SEQUENCE KESRAKKFQR QHMDSDSSPS SSSTYcNLMM CCRKMTQGRc KPVNTFVHEP DATA SEQUENCE LVDVQNVcFQ EKVTcKNGQG NcYKSNSSMH ITDcRLTNGS RYPNcAYRTS DATA SEQUENCE PKERHIIVAc GGSPYVPVHF DASVE 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 0.000 176.613 176.600 0.022 0.000 0.988 1 K CA 0.000 56.298 56.287 0.018 0.000 0.838 1 K CB 0.000 32.510 32.500 0.017 0.000 1.064 2 E N 1.802 122.017 120.200 0.024 0.000 2.134 2 E HA 0.317 4.666 4.350 -0.002 0.000 0.278 2 E C -0.953 175.670 176.600 0.037 0.000 0.959 2 E CA -0.654 55.764 56.400 0.031 0.000 0.783 2 E CB 1.187 30.905 29.700 0.030 0.000 1.095 2 E HN 0.499 nan 8.360 nan 0.000 0.399 3 S N 3.715 119.439 115.700 0.042 0.000 2.564 3 S HA 0.140 4.608 4.470 -0.002 0.000 0.278 3 S C 0.968 175.605 174.600 0.063 0.000 1.333 3 S CA -0.462 57.766 58.200 0.046 0.000 1.048 3 S CB 1.522 64.748 63.200 0.043 0.000 0.900 3 S HN 0.647 nan 8.310 nan 0.000 0.505 4 R N 2.311 122.848 120.500 0.062 0.000 2.113 4 R HA -0.164 4.175 4.340 -0.002 0.000 0.244 4 R C 2.620 178.990 176.300 0.116 0.000 1.142 4 R CA 1.867 58.019 56.100 0.087 0.000 0.953 4 R CB -1.133 29.204 30.300 0.062 0.000 0.860 4 R HN 0.880 nan 8.270 nan 0.000 0.438 5 A N 1.022 123.889 122.820 0.077 0.000 1.940 5 A HA -0.184 4.134 4.320 -0.002 0.000 0.219 5 A C 1.824 179.500 177.584 0.153 0.000 1.176 5 A CA 1.386 53.475 52.037 0.087 0.000 0.631 5 A CB -0.245 18.779 19.000 0.039 0.000 0.814 5 A HN 0.095 nan 8.150 nan 0.000 0.446 6 K N -0.293 120.176 120.400 0.115 0.000 2.062 6 K HA -0.095 4.224 4.320 -0.002 0.000 0.205 6 K C 2.081 178.749 176.600 0.113 0.000 1.051 6 K CA 1.485 57.836 56.287 0.106 0.000 0.941 6 K CB -0.289 32.253 32.500 0.069 0.000 0.719 6 K HN 0.606 nan 8.250 nan 0.000 0.440 7 K N 0.329 120.797 120.400 0.113 0.000 2.097 7 K HA -0.149 4.169 4.320 -0.002 0.000 0.206 7 K C 2.025 178.696 176.600 0.118 0.000 1.049 7 K CA 1.133 57.473 56.287 0.090 0.000 0.933 7 K CB -0.243 32.313 32.500 0.093 0.000 0.717 7 K HN 0.012 nan 8.250 nan 0.000 0.442 8 F N 1.645 121.640 119.950 0.075 0.000 2.234 8 F HA -0.120 4.406 4.527 -0.002 0.000 0.299 8 F C 2.095 177.959 175.800 0.107 0.000 1.087 8 F CA 1.336 59.423 58.000 0.145 0.000 1.340 8 F CB 0.097 39.180 39.000 0.140 0.000 1.031 8 F HN 0.135 nan 8.300 nan 0.000 0.500 9 Q N -0.076 119.858 119.800 0.224 0.000 2.049 9 Q HA -0.172 4.167 4.340 -0.002 0.000 0.198 9 Q C 2.391 178.399 176.000 0.013 0.000 0.971 9 Q CA 1.465 57.349 55.803 0.135 0.000 0.833 9 Q CB -0.267 28.566 28.738 0.159 0.000 0.896 9 Q HN 0.407 nan 8.270 nan 0.000 0.434 10 R N 0.546 121.047 120.500 0.001 0.000 2.115 10 R HA -0.149 4.189 4.340 -0.002 0.000 0.230 10 R C 1.755 178.001 176.300 -0.091 0.000 1.111 10 R CA 1.496 57.583 56.100 -0.022 0.000 0.976 10 R CB 0.099 30.390 30.300 -0.015 0.000 0.870 10 R HN 0.283 nan 8.270 nan 0.000 0.445 11 Q N -1.360 118.270 119.800 -0.283 0.000 2.302 11 Q HA -0.019 4.320 4.340 -0.002 0.000 0.202 11 Q C 0.765 176.079 176.000 -1.143 0.000 0.936 11 Q CA 0.727 56.136 55.803 -0.658 0.000 0.886 11 Q CB 0.551 28.792 28.738 -0.829 0.000 0.986 11 Q HN 0.560 nan 8.270 nan 0.000 0.487 12 H N -1.921 116.853 119.070 -0.493 0.000 3.233 12 H HA 0.264 4.818 4.556 -0.002 0.000 0.263 12 H C -0.133 175.056 175.328 -0.231 0.000 1.168 12 H CA 0.002 55.673 56.048 -0.629 0.000 1.159 12 H CB 0.954 30.085 29.762 -1.052 0.000 1.593 12 H HN 0.091 nan 8.280 nan 0.000 0.580 13 M N 1.347 120.966 119.600 0.031 0.000 2.149 13 M HA 0.211 4.690 4.480 -0.002 0.000 0.342 13 M C -0.587 175.809 176.300 0.160 0.000 1.068 13 M CA -0.294 55.069 55.300 0.106 0.000 0.991 13 M CB 1.733 34.394 32.600 0.101 0.000 1.596 13 M HN -0.041 nan 8.290 nan 0.000 0.439 14 D N 1.081 121.580 120.400 0.164 0.000 2.621 14 D HA 0.324 4.963 4.640 -0.002 0.000 0.274 14 D C 0.611 177.033 176.300 0.204 0.000 1.215 14 D CA 0.062 54.151 54.000 0.148 0.000 0.810 14 D CB 0.807 41.694 40.800 0.146 0.000 1.248 14 D HN 0.438 nan 8.370 nan 0.000 0.517 15 S N 0.452 116.232 115.700 0.134 0.000 2.368 15 S HA -0.156 4.312 4.470 -0.002 0.000 0.226 15 S C 0.788 175.456 174.600 0.114 0.000 1.044 15 S CA 1.054 59.329 58.200 0.125 0.000 1.062 15 S CB 0.016 63.270 63.200 0.091 0.000 0.931 15 S HN 0.489 nan 8.310 nan 0.000 0.440 16 D N 1.354 121.796 120.400 0.071 0.000 2.881 16 D HA 0.303 4.941 4.640 -0.002 0.000 0.240 16 D C -0.348 175.941 176.300 -0.018 0.000 1.249 16 D CA 0.181 54.199 54.000 0.030 0.000 0.839 16 D CB 0.299 41.108 40.800 0.015 0.000 1.042 16 D HN 0.079 nan 8.370 nan 0.000 0.475 17 S N -0.627 115.043 115.700 -0.050 0.000 2.570 17 S HA 0.512 4.980 4.470 -0.002 0.000 0.286 17 S C -0.634 173.636 174.600 -0.550 0.000 1.099 17 S CA -0.473 57.580 58.200 -0.243 0.000 0.913 17 S CB 1.667 64.740 63.200 -0.211 0.000 1.085 17 S HN -0.096 nan 8.310 nan 0.000 0.480 18 S N 3.410 118.813 115.700 -0.495 0.000 2.312 18 S HA 0.395 4.864 4.470 -0.002 0.000 0.173 18 S C -2.669 171.650 174.600 -0.469 0.000 1.488 18 S CA -0.707 57.175 58.200 -0.530 0.000 1.239 18 S CB 0.777 63.781 63.200 -0.328 0.000 1.215 18 S HN 0.566 nan 8.310 nan 0.000 0.438 19 P HA 0.141 nan 4.420 nan 0.000 0.265 19 P C -0.335 176.782 177.300 -0.305 0.000 1.187 19 P CA 0.147 62.866 63.100 -0.636 0.000 0.766 19 P CB 0.567 31.581 31.700 -1.143 0.000 0.820 20 S N 1.089 116.691 115.700 -0.163 0.000 2.617 20 S HA 0.388 4.856 4.470 -0.002 0.000 0.283 20 S C -0.146 174.433 174.600 -0.036 0.000 1.189 20 S CA -0.682 57.467 58.200 -0.084 0.000 1.036 20 S CB 0.167 63.339 63.200 -0.046 0.000 1.014 20 S HN 0.502 nan 8.310 nan 0.000 0.522 21 S N 3.381 119.069 115.700 -0.019 0.000 2.546 21 S HA 0.129 4.598 4.470 -0.002 0.000 0.290 21 S C 0.666 175.285 174.600 0.031 0.000 1.290 21 S CA 0.067 58.275 58.200 0.013 0.000 1.069 21 S CB 0.481 63.688 63.200 0.011 0.000 0.846 21 S HN 1.121 nan 8.310 nan 0.000 0.495 22 S N 1.463 117.197 115.700 0.057 0.000 3.405 22 S HA -0.214 4.255 4.470 -0.002 0.000 0.378 22 S C 0.854 175.492 174.600 0.063 0.000 1.012 22 S CA 0.629 58.870 58.200 0.068 0.000 1.144 22 S CB -1.941 61.292 63.200 0.054 0.000 0.903 22 S HN 1.246 nan 8.310 nan 0.000 0.470 23 S N 0.320 116.062 115.700 0.070 0.000 2.484 23 S HA 0.400 4.868 4.470 -0.002 0.000 0.256 23 S C 1.425 176.080 174.600 0.091 0.000 1.223 23 S CA 0.185 58.425 58.200 0.065 0.000 1.002 23 S CB 0.042 63.280 63.200 0.064 0.000 1.043 23 S HN 0.704 nan 8.310 nan 0.000 0.517 24 T N -3.062 111.543 114.554 0.086 0.000 3.092 24 T HA 0.145 4.493 4.350 -0.002 0.000 0.258 24 T C 1.127 175.871 174.700 0.072 0.000 1.031 24 T CA -0.134 62.012 62.100 0.076 0.000 0.925 24 T CB -0.728 68.165 68.868 0.042 0.000 1.036 24 T HN 0.536 nan 8.240 nan 0.000 0.544 25 Y N 1.986 122.278 120.300 -0.014 0.000 2.029 25 Y HA -0.380 4.169 4.550 -0.002 0.000 0.269 25 Y C 2.373 178.243 175.900 -0.050 0.000 1.201 25 Y CA 1.570 59.641 58.100 -0.048 0.000 1.115 25 Y CB -1.043 37.385 38.460 -0.053 0.000 0.945 25 Y HN 0.349 nan 8.280 nan 0.000 0.497 26 c N 0.875 119.462 118.600 -0.022 0.000 2.413 26 c HA -0.196 4.372 4.570 -0.002 0.000 0.277 26 c C 2.544 176.529 174.090 -0.175 0.000 1.265 26 c CA 1.306 57.561 56.329 -0.123 0.000 1.752 26 c CB -1.469 41.102 42.510 0.102 0.000 1.998 26 c HN 0.663 nan 8.230 nan 0.000 0.489 27 N N 1.030 119.726 118.700 -0.006 0.000 2.120 27 N HA -0.045 4.694 4.740 -0.002 0.000 0.188 27 N C 1.587 177.071 175.510 -0.043 0.000 1.024 27 N CA 1.246 54.339 53.050 0.073 0.000 0.852 27 N CB -0.443 38.107 38.487 0.105 0.000 1.003 27 N HN 0.510 nan 8.380 nan 0.000 0.424 28 L N -0.200 120.948 121.223 -0.126 0.000 2.179 28 L HA 0.059 4.397 4.340 -0.002 0.000 0.208 28 L C 2.231 178.952 176.870 -0.248 0.000 1.096 28 L CA 0.480 55.228 54.840 -0.154 0.000 0.779 28 L CB -0.243 41.734 42.059 -0.137 0.000 0.922 28 L HN 0.073 nan 8.230 nan 0.000 0.443 29 M N -0.587 118.750 119.600 -0.438 0.000 2.123 29 M HA -0.115 4.363 4.480 -0.002 0.000 0.263 29 M C 2.419 178.575 176.300 -0.241 0.000 1.069 29 M CA 1.644 56.639 55.300 -0.509 0.000 1.133 29 M CB -0.621 31.353 32.600 -1.042 0.000 1.356 29 M HN 0.228 nan 8.290 nan 0.000 0.415 30 M N -0.594 118.879 119.600 -0.211 0.000 2.149 30 M HA -0.238 4.240 4.480 -0.002 0.000 0.261 30 M C 2.583 178.832 176.300 -0.085 0.000 1.064 30 M CA 1.412 56.607 55.300 -0.175 0.000 1.102 30 M CB -1.813 30.501 32.600 -0.476 0.000 1.369 30 M HN 0.506 nan 8.290 nan 0.000 0.408 31 C N -0.084 119.172 119.300 -0.072 0.000 2.496 31 C HA -0.169 4.290 4.460 -0.002 0.000 0.281 31 C C 3.232 178.199 174.990 -0.038 0.000 1.250 31 C CA 1.322 60.327 59.018 -0.022 0.000 1.717 31 C CB -1.260 26.470 27.740 -0.016 0.000 2.082 31 C HN 0.738 nan 8.230 nan 0.000 0.472 32 C N 2.145 121.401 119.300 -0.074 0.000 2.403 32 C HA -0.033 4.426 4.460 -0.002 0.000 0.277 32 C C 2.530 177.485 174.990 -0.059 0.000 1.248 32 C CA 1.141 60.115 59.018 -0.073 0.000 1.762 32 C CB -1.583 26.090 27.740 -0.112 0.000 2.014 32 C HN 0.679 nan 8.230 nan 0.000 0.486 33 R N 0.712 121.178 120.500 -0.057 0.000 2.391 33 R HA 0.123 4.461 4.340 -0.002 0.000 0.249 33 R C 0.558 176.845 176.300 -0.021 0.000 0.957 33 R CA 0.048 56.133 56.100 -0.025 0.000 1.093 33 R CB -0.772 29.545 30.300 0.029 0.000 1.156 33 R HN 0.701 nan 8.270 nan 0.000 0.526 34 K N 0.029 120.419 120.400 -0.017 0.000 3.150 34 K HA -0.184 4.135 4.320 -0.002 0.000 0.267 34 K C 0.295 176.892 176.600 -0.005 0.000 1.028 34 K CA 0.755 57.040 56.287 -0.004 0.000 0.753 34 K CB -1.456 31.042 32.500 -0.003 0.000 1.288 34 K HN 0.205 nan 8.250 nan 0.000 0.473 35 M N 0.109 119.704 119.600 -0.008 0.000 2.484 35 M HA 0.002 4.481 4.480 -0.002 0.000 0.307 35 M C 0.940 177.274 176.300 0.057 0.000 1.149 35 M CA 0.457 55.752 55.300 -0.009 0.000 0.972 35 M CB 0.715 33.273 32.600 -0.071 0.000 1.400 35 M HN 0.323 nan 8.290 nan 0.000 0.508 36 T N -3.279 111.328 114.554 0.089 0.000 3.231 36 T HA 0.278 4.627 4.350 -0.002 0.000 0.292 36 T C 0.186 175.029 174.700 0.238 0.000 1.001 36 T CA -0.534 61.675 62.100 0.182 0.000 0.920 36 T CB 0.277 69.271 68.868 0.210 0.000 1.140 36 T HN 0.091 nan 8.240 nan 0.000 0.525 37 Q N 0.951 120.836 119.800 0.142 0.000 2.261 37 Q HA 0.497 4.836 4.340 -0.002 0.000 0.252 37 Q C 1.411 177.422 176.000 0.018 0.000 0.915 37 Q CA 0.622 56.513 55.803 0.146 0.000 0.915 37 Q CB 1.341 30.121 28.738 0.069 0.000 1.204 37 Q HN 0.525 nan 8.270 nan 0.000 0.421 38 G N 3.327 112.102 108.800 -0.042 0.000 2.855 38 G HA2 -0.344 3.615 3.960 -0.002 0.000 0.231 38 G HA3 -0.344 3.615 3.960 -0.002 0.000 0.231 38 G C 0.453 174.651 174.900 -1.170 0.000 1.242 38 G CA 0.774 45.587 45.100 -0.478 0.000 0.789 38 G HN 0.535 nan 8.290 nan 0.000 0.517 39 R N -1.304 118.792 120.500 -0.674 0.000 2.817 39 R HA 0.604 4.942 4.340 -0.002 0.000 0.268 39 R C -1.183 175.061 176.300 -0.093 0.000 1.027 39 R CA -0.299 55.504 56.100 -0.495 0.000 0.928 39 R CB 1.602 31.760 30.300 -0.238 0.000 1.228 39 R HN 0.255 nan 8.270 nan 0.000 0.469 40 c N 1.511 120.149 118.600 0.064 0.000 2.281 40 c HA 0.339 4.907 4.570 -0.002 0.000 0.325 40 c C 0.308 174.492 174.090 0.157 0.000 1.282 40 c CA -0.805 55.639 56.329 0.191 0.000 1.640 40 c CB 0.605 43.221 42.510 0.177 0.000 2.288 40 c HN 0.625 nan 8.230 nan 0.000 0.507 41 K N 3.463 123.977 120.400 0.190 0.000 2.451 41 K HA 0.072 4.390 4.320 -0.002 0.000 0.280 41 K C -1.555 175.182 176.600 0.229 0.000 1.020 41 K CA -0.685 55.687 56.287 0.141 0.000 1.008 41 K CB 0.824 33.365 32.500 0.067 0.000 0.917 41 K HN 0.369 nan 8.250 nan 0.000 0.478 42 P HA -0.167 nan 4.420 nan 0.000 0.214 42 P C -0.351 177.060 177.300 0.184 0.000 1.163 42 P CA 0.849 64.026 63.100 0.129 0.000 0.883 42 P CB 0.144 31.888 31.700 0.073 0.000 0.788 43 V N -4.504 115.492 119.914 0.136 0.000 2.971 43 V HA 0.776 4.895 4.120 -0.002 0.000 0.309 43 V C -1.229 174.880 176.094 0.024 0.000 1.130 43 V CA -1.092 61.271 62.300 0.105 0.000 0.964 43 V CB 2.109 33.980 31.823 0.080 0.000 1.029 43 V HN -0.017 nan 8.190 nan 0.000 0.427 44 N N 0.621 119.283 118.700 -0.062 0.000 2.598 44 N HA 0.736 5.474 4.740 -0.002 0.000 0.263 44 N C -1.299 174.015 175.510 -0.328 0.000 1.254 44 N CA -0.159 52.763 53.050 -0.213 0.000 0.863 44 N CB 2.788 41.041 38.487 -0.390 0.000 1.586 44 N HN 0.969 nan 8.380 nan 0.000 0.491 45 T N 1.690 115.966 114.554 -0.464 0.000 2.863 45 T HA 0.565 4.914 4.350 -0.002 0.000 0.285 45 T C -1.340 172.927 174.700 -0.722 0.000 1.009 45 T CA -0.194 61.551 62.100 -0.592 0.000 0.989 45 T CB 0.368 68.723 68.868 -0.855 0.000 1.004 45 T HN 0.264 nan 8.240 nan 0.000 0.455 46 F N 1.532 121.317 119.950 -0.274 0.000 2.480 46 F HA 0.646 5.172 4.527 -0.002 0.000 0.329 46 F C -0.113 175.423 175.800 -0.440 0.000 1.091 46 F CA -1.026 56.817 58.000 -0.262 0.000 0.972 46 F CB 1.666 40.645 39.000 -0.035 0.000 1.150 46 F HN 0.162 nan 8.300 nan 0.000 0.467 47 V N 3.151 122.967 119.914 -0.164 0.000 2.409 47 V HA 0.284 4.403 4.120 -0.002 0.000 0.291 47 V C -0.524 175.441 176.094 -0.215 0.000 1.020 47 V CA -0.876 61.277 62.300 -0.244 0.000 0.848 47 V CB 1.227 33.027 31.823 -0.039 0.000 0.990 47 V HN 0.598 nan 8.190 nan 0.000 0.430 48 H N 3.908 123.041 119.070 0.104 0.000 2.565 48 H HA 0.597 5.152 4.556 -0.002 0.000 0.231 48 H C -0.321 175.077 175.328 0.116 0.000 1.692 48 H CA -0.324 55.782 56.048 0.097 0.000 1.269 48 H CB 0.283 30.094 29.762 0.082 0.000 1.615 48 H HN 0.606 nan 8.280 nan 0.000 0.554 49 E N 1.140 121.428 120.200 0.146 0.000 2.433 49 E HA 0.368 4.717 4.350 -0.002 0.000 0.278 49 E C -2.827 173.831 176.600 0.098 0.000 0.976 49 E CA -2.332 54.130 56.400 0.104 0.000 0.793 49 E CB 2.218 31.949 29.700 0.052 0.000 1.311 49 E HN 0.130 nan 8.360 nan 0.000 0.460 50 P HA 0.095 nan 4.420 nan 0.000 0.275 50 P C 1.026 178.376 177.300 0.083 0.000 1.227 50 P CA -0.424 62.722 63.100 0.076 0.000 0.781 50 P CB 0.628 32.365 31.700 0.061 0.000 0.906 51 L N 5.304 126.581 121.223 0.089 0.000 2.034 51 L HA -0.226 4.112 4.340 -0.002 0.000 0.217 51 L C 2.079 179.002 176.870 0.088 0.000 1.077 51 L CA 2.122 57.024 54.840 0.103 0.000 0.769 51 L CB -1.218 40.898 42.059 0.094 0.000 0.890 51 L HN 0.225 nan 8.230 nan 0.000 0.435 52 V N -0.222 119.734 119.914 0.070 0.000 2.343 52 V HA -0.278 3.841 4.120 -0.002 0.000 0.247 52 V C 2.416 178.548 176.094 0.065 0.000 1.051 52 V CA 2.218 64.556 62.300 0.064 0.000 1.036 52 V CB -0.540 31.314 31.823 0.051 0.000 0.654 52 V HN 0.811 nan 8.190 nan 0.000 0.451 53 D N -0.373 120.063 120.400 0.060 0.000 2.104 53 D HA -0.151 4.487 4.640 -0.002 0.000 0.194 53 D C 2.012 178.346 176.300 0.057 0.000 0.994 53 D CA 2.133 56.165 54.000 0.053 0.000 0.830 53 D CB -0.318 40.509 40.800 0.045 0.000 0.959 53 D HN 0.358 nan 8.370 nan 0.000 0.452 54 V N 0.365 120.323 119.914 0.073 0.000 2.427 54 V HA -0.197 3.921 4.120 -0.002 0.000 0.248 54 V C 2.654 178.769 176.094 0.036 0.000 1.051 54 V CA 1.674 64.027 62.300 0.087 0.000 1.048 54 V CB -0.533 31.391 31.823 0.168 0.000 0.666 54 V HN 0.257 nan 8.190 nan 0.000 0.456 55 Q N 0.047 119.868 119.800 0.035 0.000 2.119 55 Q HA -0.152 4.186 4.340 -0.002 0.000 0.201 55 Q C 1.840 177.841 176.000 0.003 0.000 0.972 55 Q CA 1.323 57.115 55.803 -0.018 0.000 0.847 55 Q CB -0.232 28.524 28.738 0.029 0.000 0.903 55 Q HN 0.594 nan 8.270 nan 0.000 0.433 56 N N 0.170 118.921 118.700 0.085 0.000 2.635 56 N HA -0.083 4.656 4.740 -0.002 0.000 0.191 56 N C 1.186 176.726 175.510 0.050 0.000 1.155 56 N CA 0.420 53.571 53.050 0.169 0.000 0.927 56 N CB 0.104 38.681 38.487 0.150 0.000 0.976 56 N HN 0.078 nan 8.380 nan 0.000 0.448 57 V N -0.250 119.628 119.914 -0.059 0.000 2.970 57 V HA -0.156 3.963 4.120 -0.002 0.000 0.260 57 V C 2.015 177.930 176.094 -0.299 0.000 1.100 57 V CA 0.795 63.047 62.300 -0.080 0.000 1.122 57 V CB -0.460 31.340 31.823 -0.039 0.000 0.721 57 V HN 0.385 nan 8.190 nan 0.000 0.483 58 c N -0.299 117.952 118.600 -0.582 0.000 2.449 58 c HA -0.025 4.543 4.570 -0.002 0.000 0.283 58 c C 1.669 174.862 174.090 -1.495 0.000 1.453 58 c CA 0.493 56.073 56.329 -1.247 0.000 1.779 58 c CB -1.436 40.351 42.510 -1.205 0.000 1.779 58 c HN 0.587 nan 8.230 nan 0.000 0.546 59 F N 0.034 119.814 119.950 -0.283 0.000 2.735 59 F HA 0.259 4.785 4.527 -0.002 0.000 0.304 59 F C 1.183 176.991 175.800 0.014 0.000 1.119 59 F CA -0.243 57.696 58.000 -0.102 0.000 1.280 59 F CB -0.411 38.565 39.000 -0.040 0.000 0.994 59 F HN 0.278 nan 8.300 nan 0.000 0.520 60 Q N -0.110 119.746 119.800 0.092 0.000 2.994 60 Q HA 0.221 4.559 4.340 -0.002 0.000 0.189 60 Q C -0.048 176.112 176.000 0.266 0.000 1.108 60 Q CA -1.053 54.860 55.803 0.183 0.000 0.683 60 Q CB 0.440 29.254 28.738 0.127 0.000 3.959 60 Q HN 0.212 nan 8.270 nan 0.000 0.357 61 E N 1.472 121.775 120.200 0.172 0.000 2.465 61 E HA -0.052 4.296 4.350 -0.002 0.000 0.260 61 E C -1.020 175.604 176.600 0.040 0.000 0.980 61 E CA 0.215 56.675 56.400 0.100 0.000 0.927 61 E CB 0.482 30.203 29.700 0.034 0.000 0.934 61 E HN 0.126 nan 8.360 nan 0.000 0.459 62 K N 3.863 124.220 120.400 -0.071 0.000 2.201 62 K HA 0.333 4.651 4.320 -0.002 0.000 0.278 62 K C -0.214 176.252 176.600 -0.224 0.000 1.027 62 K CA -0.611 55.493 56.287 -0.305 0.000 0.909 62 K CB 1.442 33.803 32.500 -0.230 0.000 1.062 62 K HN 0.462 nan 8.250 nan 0.000 0.465 63 V N -1.255 118.492 119.914 -0.278 0.000 3.080 63 V HA 0.518 4.637 4.120 -0.002 0.000 0.311 63 V C -0.655 175.334 176.094 -0.175 0.000 1.389 63 V CA -0.979 61.216 62.300 -0.175 0.000 1.049 63 V CB 1.864 33.606 31.823 -0.134 0.000 1.078 63 V HN 0.667 nan 8.190 nan 0.000 0.468 64 T N 0.417 114.899 114.554 -0.120 0.000 2.824 64 T HA 0.505 4.854 4.350 -0.002 0.000 0.280 64 T C -0.058 174.594 174.700 -0.080 0.000 0.995 64 T CA -0.181 61.860 62.100 -0.098 0.000 1.009 64 T CB 0.996 69.819 68.868 -0.074 0.000 0.955 64 T HN 0.988 nan 8.240 nan 0.000 0.452 65 c N 3.221 121.782 118.600 -0.064 0.000 2.727 65 c HA 0.060 4.628 4.570 -0.002 0.000 0.401 65 c C 2.387 176.463 174.090 -0.024 0.000 1.294 65 c CA -0.533 55.778 56.329 -0.030 0.000 2.134 65 c CB -0.127 42.387 42.510 0.007 0.000 2.724 65 c HN 1.037 nan 8.230 nan 0.000 0.677 66 K N 2.264 122.658 120.400 -0.009 0.000 2.173 66 K HA -0.239 4.080 4.320 -0.002 0.000 0.207 66 K C 1.213 177.808 176.600 -0.008 0.000 1.046 66 K CA 2.223 58.504 56.287 -0.010 0.000 0.929 66 K CB -0.534 31.968 32.500 0.002 0.000 0.720 66 K HN 0.783 nan 8.250 nan 0.000 0.453 67 N N 1.246 119.943 118.700 -0.006 0.000 2.609 67 N HA -0.061 4.677 4.740 -0.002 0.000 0.190 67 N C 1.074 176.572 175.510 -0.020 0.000 1.157 67 N CA 1.102 54.145 53.050 -0.013 0.000 0.918 67 N CB -0.239 38.236 38.487 -0.019 0.000 0.978 67 N HN 0.507 nan 8.380 nan 0.000 0.448 68 G N -0.097 108.688 108.800 -0.024 0.000 2.179 68 G HA2 -0.373 3.586 3.960 -0.002 0.000 0.257 68 G HA3 -0.373 3.586 3.960 -0.002 0.000 0.257 68 G C 0.412 175.293 174.900 -0.032 0.000 1.010 68 G CA 0.895 45.978 45.100 -0.029 0.000 0.736 68 G HN 0.661 nan 8.290 nan 0.000 0.513 69 Q N -1.153 118.626 119.800 -0.035 0.000 2.570 69 Q HA 0.360 4.699 4.340 -0.002 0.000 0.222 69 Q C 1.562 177.537 176.000 -0.042 0.000 0.769 69 Q CA 0.780 56.562 55.803 -0.035 0.000 0.934 69 Q CB -0.003 28.717 28.738 -0.031 0.000 1.309 69 Q HN 0.816 nan 8.270 nan 0.000 0.565 70 G N 1.123 109.896 108.800 -0.045 0.000 2.594 70 G HA2 0.206 4.164 3.960 -0.002 0.000 0.243 70 G HA3 0.206 4.164 3.960 -0.002 0.000 0.243 70 G C -0.851 174.010 174.900 -0.065 0.000 1.229 70 G CA -0.458 44.613 45.100 -0.048 0.000 0.843 70 G HN 0.426 nan 8.290 nan 0.000 0.578 71 N N -0.693 117.966 118.700 -0.068 0.000 2.472 71 N HA 0.452 5.191 4.740 -0.002 0.000 0.277 71 N C -0.566 174.851 175.510 -0.154 0.000 1.081 71 N CA -0.325 52.647 53.050 -0.131 0.000 0.973 71 N CB 1.287 39.709 38.487 -0.109 0.000 1.105 71 N HN 0.377 nan 8.380 nan 0.000 0.470 72 c N 1.616 120.050 118.600 -0.277 0.000 3.259 72 c HA 0.556 5.125 4.570 -0.002 0.000 0.328 72 c C -1.497 172.296 174.090 -0.496 0.000 1.425 72 c CA -0.644 55.557 56.329 -0.213 0.000 1.465 72 c CB 0.873 43.315 42.510 -0.113 0.000 1.890 72 c HN 0.639 nan 8.230 nan 0.000 0.450 73 Y N 0.691 120.925 120.300 -0.110 0.000 2.457 73 Y HA 0.513 5.061 4.550 -0.002 0.000 0.343 73 Y C -0.138 175.704 175.900 -0.096 0.000 0.994 73 Y CA -0.551 57.491 58.100 -0.096 0.000 1.031 73 Y CB 1.323 39.712 38.460 -0.119 0.000 1.246 73 Y HN 0.447 nan 8.280 nan 0.000 0.449 74 K N 2.307 122.747 120.400 0.067 0.000 2.274 74 K HA 0.509 4.827 4.320 -0.002 0.000 0.262 74 K C -0.277 176.382 176.600 0.098 0.000 0.961 74 K CA -0.593 55.717 56.287 0.039 0.000 0.833 74 K CB 0.987 33.475 32.500 -0.019 0.000 1.102 74 K HN 0.798 nan 8.250 nan 0.000 0.436 75 S N 3.247 119.020 115.700 0.121 0.000 2.563 75 S HA 0.001 4.469 4.470 -0.002 0.000 0.284 75 S C 0.666 175.406 174.600 0.235 0.000 1.331 75 S CA -0.320 57.966 58.200 0.143 0.000 1.047 75 S CB 0.659 63.922 63.200 0.105 0.000 0.859 75 S HN 0.708 nan 8.310 nan 0.000 0.514 76 N N 1.253 120.055 118.700 0.170 0.000 2.331 76 N HA 0.016 4.755 4.740 -0.002 0.000 0.180 76 N C 0.274 175.943 175.510 0.265 0.000 1.019 76 N CA 0.965 54.120 53.050 0.175 0.000 0.881 76 N CB -0.271 38.280 38.487 0.107 0.000 0.972 76 N HN 0.843 nan 8.380 nan 0.000 0.435 77 S N -1.097 114.689 115.700 0.144 0.000 2.570 77 S HA 0.511 4.980 4.470 -0.002 0.000 0.286 77 S C -0.037 174.248 174.600 -0.524 0.000 1.099 77 S CA -1.010 57.154 58.200 -0.059 0.000 0.913 77 S CB 2.190 65.368 63.200 -0.036 0.000 1.085 77 S HN 0.179 nan 8.310 nan 0.000 0.480 78 S N 1.693 116.877 115.700 -0.860 0.000 2.569 78 S HA 0.436 4.904 4.470 -0.002 0.000 0.274 78 S C -0.084 174.303 174.600 -0.355 0.000 1.353 78 S CA -0.311 57.487 58.200 -0.670 0.000 1.023 78 S CB -0.394 62.577 63.200 -0.382 0.000 0.876 78 S HN 0.766 nan 8.310 nan 0.000 0.540 79 M N 1.227 120.663 119.600 -0.273 0.000 2.691 79 M HA 0.380 4.858 4.480 -0.002 0.000 0.293 79 M C -0.966 175.210 176.300 -0.207 0.000 1.259 79 M CA -0.769 54.358 55.300 -0.288 0.000 0.827 79 M CB 1.991 34.504 32.600 -0.144 0.000 1.753 79 M HN 0.683 nan 8.290 nan 0.000 0.465 80 H N 2.511 121.592 119.070 0.019 0.000 2.620 80 H HA 0.620 5.174 4.556 -0.002 0.000 0.313 80 H C -0.651 174.681 175.328 0.007 0.000 1.075 80 H CA -0.043 56.046 56.048 0.068 0.000 1.397 80 H CB 0.151 30.000 29.762 0.145 0.000 1.446 80 H HN 0.593 nan 8.280 nan 0.000 0.493 81 I N -1.012 119.630 120.570 0.121 0.000 3.279 81 I HA 0.643 4.812 4.170 -0.002 0.000 0.315 81 I C -0.838 175.310 176.117 0.052 0.000 1.187 81 I CA -0.988 60.254 61.300 -0.096 0.000 0.953 81 I CB 2.684 40.646 38.000 -0.064 0.000 1.279 81 I HN 0.233 nan 8.210 nan 0.000 0.465 82 T N 0.704 115.276 114.554 0.031 0.000 2.991 82 T HA 0.336 4.684 4.350 -0.002 0.000 0.303 82 T C -1.417 173.356 174.700 0.122 0.000 1.015 82 T CA -0.492 61.705 62.100 0.162 0.000 1.007 82 T CB 1.501 70.551 68.868 0.304 0.000 1.034 82 T HN 0.495 nan 8.240 nan 0.000 0.446 83 D N 1.895 122.355 120.400 0.100 0.000 2.232 83 D HA 0.378 5.017 4.640 -0.002 0.000 0.242 83 D C -0.430 175.940 176.300 0.117 0.000 1.093 83 D CA -0.138 53.903 54.000 0.068 0.000 0.845 83 D CB 1.209 42.047 40.800 0.063 0.000 1.124 83 D HN 0.503 nan 8.370 nan 0.000 0.467 84 c N 3.032 121.684 118.600 0.087 0.000 2.322 84 c HA 0.551 5.120 4.570 -0.002 0.000 0.324 84 c C 0.520 174.736 174.090 0.211 0.000 1.284 84 c CA -0.823 55.584 56.329 0.131 0.000 1.606 84 c CB 0.402 42.895 42.510 -0.027 0.000 2.251 84 c HN 0.528 nan 8.230 nan 0.000 0.502 85 R N 2.776 123.466 120.500 0.318 0.000 2.532 85 R HA 0.605 4.944 4.340 -0.002 0.000 0.297 85 R C -0.934 175.499 176.300 0.222 0.000 0.984 85 R CA -0.706 55.555 56.100 0.268 0.000 0.884 85 R CB 0.852 31.233 30.300 0.136 0.000 1.182 85 R HN 0.699 nan 8.270 nan 0.000 0.442 86 L N 3.738 124.987 121.223 0.044 0.000 2.514 86 L HA 0.123 4.462 4.340 -0.002 0.000 0.280 86 L C 0.131 176.874 176.870 -0.212 0.000 1.223 86 L CA 0.912 55.508 54.840 -0.406 0.000 0.864 86 L CB 1.009 42.887 42.059 -0.302 0.000 1.118 86 L HN 0.858 nan 8.230 nan 0.000 0.494 87 T N 0.624 115.028 114.554 -0.249 0.000 2.882 87 T HA 0.221 4.570 4.350 -0.002 0.000 0.287 87 T C 1.077 175.720 174.700 -0.095 0.000 1.014 87 T CA 0.070 62.101 62.100 -0.115 0.000 1.049 87 T CB 0.359 69.175 68.868 -0.087 0.000 1.001 87 T HN 0.723 nan 8.240 nan 0.000 0.525 88 N N 1.225 119.893 118.700 -0.052 0.000 2.084 88 N HA -0.027 4.712 4.740 -0.002 0.000 0.190 88 N C 2.229 177.717 175.510 -0.037 0.000 1.030 88 N CA 1.017 54.045 53.050 -0.036 0.000 0.849 88 N CB -0.444 38.031 38.487 -0.020 0.000 1.012 88 N HN 0.868 nan 8.380 nan 0.000 0.423 89 G N 0.084 108.861 108.800 -0.037 0.000 2.470 89 G HA2 -0.135 3.823 3.960 -0.002 0.000 0.220 89 G HA3 -0.135 3.823 3.960 -0.002 0.000 0.220 89 G C 0.401 175.276 174.900 -0.042 0.000 1.121 89 G CA 0.210 45.290 45.100 -0.033 0.000 0.766 89 G HN 0.155 nan 8.290 nan 0.000 0.553 90 S N 0.472 116.134 115.700 -0.064 0.000 2.546 90 S HA 0.224 4.693 4.470 -0.002 0.000 0.290 90 S C 0.388 174.966 174.600 -0.037 0.000 1.262 90 S CA 0.052 58.208 58.200 -0.074 0.000 1.083 90 S CB 0.694 63.809 63.200 -0.142 0.000 0.859 90 S HN 0.441 nan 8.310 nan 0.000 0.495 91 R N 3.352 123.836 120.500 -0.026 0.000 2.473 91 R HA 0.153 4.491 4.340 -0.002 0.000 0.303 91 R C -1.196 175.109 176.300 0.008 0.000 1.002 91 R CA -0.676 55.429 56.100 0.008 0.000 0.884 91 R CB 0.598 30.897 30.300 -0.001 0.000 1.173 91 R HN 0.673 nan 8.270 nan 0.000 0.464 92 Y N 6.854 127.140 120.300 -0.023 0.000 2.969 92 Y HA -0.040 4.510 4.550 -0.001 0.000 0.339 92 Y C -1.225 174.671 175.900 -0.007 0.000 1.272 92 Y CA -0.352 57.741 58.100 -0.011 0.000 1.577 92 Y CB 0.872 39.330 38.460 -0.004 0.000 1.234 92 Y HN 0.532 nan 8.280 nan 0.000 0.590 93 P HA -0.056 nan 4.420 nan 0.000 0.245 93 P C -0.769 176.266 177.300 -0.442 0.000 1.212 93 P CA 0.459 62.804 63.100 -1.257 0.000 0.774 93 P CB 0.184 31.313 31.700 -0.951 0.000 0.999 94 N N 0.810 119.365 118.700 -0.241 0.000 2.405 94 N HA 0.084 4.823 4.740 -0.002 0.000 0.260 94 N C -0.493 174.971 175.510 -0.077 0.000 1.152 94 N CA 0.109 53.087 53.050 -0.121 0.000 0.948 94 N CB 0.027 38.463 38.487 -0.085 0.000 1.111 94 N HN 0.103 nan 8.380 nan 0.000 0.485 95 c N 2.067 120.646 118.600 -0.035 0.000 2.291 95 c HA 0.762 5.330 4.570 -0.002 0.000 0.322 95 c C 0.624 174.676 174.090 -0.064 0.000 1.205 95 c CA -1.005 55.306 56.329 -0.031 0.000 1.495 95 c CB -0.524 42.079 42.510 0.155 0.000 2.127 95 c HN 0.714 nan 8.230 nan 0.000 0.452 96 A N 3.070 125.751 122.820 -0.232 0.000 2.337 96 A HA 0.951 5.270 4.320 -0.002 0.000 0.331 96 A C -1.518 175.848 177.584 -0.362 0.000 1.137 96 A CA -0.343 51.610 52.037 -0.140 0.000 0.807 96 A CB 0.888 19.846 19.000 -0.070 0.000 1.250 96 A HN 0.768 nan 8.150 nan 0.000 0.468 97 Y N 0.290 120.607 120.300 0.028 0.000 2.492 97 Y HA 0.500 5.048 4.550 -0.003 0.000 0.346 97 Y C 0.249 176.179 175.900 0.049 0.000 0.997 97 Y CA -0.904 57.220 58.100 0.041 0.000 1.025 97 Y CB 1.660 40.150 38.460 0.050 0.000 1.263 97 Y HN 0.553 nan 8.280 nan 0.000 0.454 98 R N 1.587 122.213 120.500 0.211 0.000 2.234 98 R HA 0.316 4.654 4.340 -0.002 0.000 0.324 98 R C -0.742 175.669 176.300 0.185 0.000 1.054 98 R CA -0.317 55.873 56.100 0.150 0.000 0.912 98 R CB 0.760 31.122 30.300 0.103 0.000 1.030 98 R HN 0.622 nan 8.270 nan 0.000 0.455 99 T N 1.979 116.633 114.554 0.167 0.000 2.728 99 T HA 0.203 4.552 4.350 -0.002 0.000 0.296 99 T C 0.032 174.809 174.700 0.128 0.000 0.940 99 T CA 0.009 62.218 62.100 0.183 0.000 1.013 99 T CB 0.566 69.551 68.868 0.195 0.000 0.912 99 T HN 0.296 nan 8.240 nan 0.000 0.484 100 S N 6.060 121.836 115.700 0.125 0.000 2.542 100 S HA 0.374 4.842 4.470 -0.002 0.000 0.245 100 S C -2.518 172.129 174.600 0.079 0.000 1.325 100 S CA -1.127 57.126 58.200 0.088 0.000 1.176 100 S CB 0.901 64.150 63.200 0.082 0.000 1.045 100 S HN 0.431 nan 8.310 nan 0.000 0.481 101 P HA 0.326 nan 4.420 nan 0.000 0.272 101 P C -0.483 176.853 177.300 0.061 0.000 1.223 101 P CA -0.343 62.790 63.100 0.054 0.000 0.784 101 P CB 0.472 32.171 31.700 -0.000 0.000 0.923 102 K N -0.754 119.695 120.400 0.082 0.000 2.685 102 K HA 0.539 4.858 4.320 -0.002 0.000 0.290 102 K C -1.519 175.141 176.600 0.100 0.000 1.018 102 K CA -1.027 55.306 56.287 0.077 0.000 0.860 102 K CB 0.795 33.334 32.500 0.066 0.000 1.498 102 K HN 0.082 nan 8.250 nan 0.000 0.390 103 E N 1.388 121.641 120.200 0.088 0.000 2.073 103 E HA 0.394 4.742 4.350 -0.002 0.000 0.269 103 E C -1.276 175.341 176.600 0.028 0.000 0.917 103 E CA -0.243 56.204 56.400 0.080 0.000 0.757 103 E CB 0.949 30.705 29.700 0.093 0.000 1.111 103 E HN 0.525 nan 8.360 nan 0.000 0.410 104 R N 2.000 122.496 120.500 -0.007 0.000 2.766 104 R HA 0.398 4.737 4.340 -0.002 0.000 0.270 104 R C -0.672 175.581 176.300 -0.078 0.000 1.035 104 R CA -0.945 55.152 56.100 -0.005 0.000 0.911 104 R CB 1.263 31.608 30.300 0.076 0.000 1.243 104 R HN 0.559 nan 8.270 nan 0.000 0.460 105 H N 1.452 120.537 119.070 0.024 0.000 2.525 105 H HA 0.345 4.899 4.556 -0.002 0.000 0.339 105 H C 0.012 175.353 175.328 0.021 0.000 1.109 105 H CA -0.130 55.927 56.048 0.015 0.000 1.352 105 H CB 1.242 31.005 29.762 0.002 0.000 1.461 105 H HN 0.399 nan 8.280 nan 0.000 0.533 106 I N 0.208 120.849 120.570 0.118 0.000 2.607 106 I HA 0.513 4.682 4.170 -0.002 0.000 0.305 106 I C -0.630 175.444 176.117 -0.070 0.000 0.995 106 I CA -0.998 60.329 61.300 0.045 0.000 1.148 106 I CB 1.541 39.640 38.000 0.166 0.000 1.323 106 I HN 0.282 nan 8.210 nan 0.000 0.461 107 I N 5.504 125.902 120.570 -0.287 0.000 2.465 107 I HA 0.622 4.790 4.170 -0.002 0.000 0.291 107 I C -0.309 175.549 176.117 -0.433 0.000 1.014 107 I CA -0.783 60.358 61.300 -0.265 0.000 1.093 107 I CB 2.000 39.859 38.000 -0.235 0.000 1.267 107 I HN 0.607 nan 8.210 nan 0.000 0.431 108 V N 2.312 122.083 119.914 -0.238 0.000 3.114 108 V HA 0.978 5.096 4.120 -0.002 0.000 0.308 108 V C -0.714 175.329 176.094 -0.085 0.000 1.168 108 V CA -0.821 61.331 62.300 -0.246 0.000 1.015 108 V CB 1.806 33.502 31.823 -0.211 0.000 1.050 108 V HN 0.804 nan 8.190 nan 0.000 0.433 109 A N 1.459 124.261 122.820 -0.031 0.000 2.304 109 A HA 0.835 5.153 4.320 -0.002 0.000 0.323 109 A C -0.179 177.331 177.584 -0.123 0.000 1.195 109 A CA -0.373 51.695 52.037 0.051 0.000 0.826 109 A CB 0.727 19.849 19.000 0.204 0.000 1.184 109 A HN 1.226 nan 8.150 nan 0.000 0.496 110 c N 1.020 119.494 118.600 -0.209 0.000 2.470 110 c HA 1.034 5.602 4.570 -0.002 0.000 0.341 110 c C 0.883 174.617 174.090 -0.594 0.000 1.190 110 c CA 0.373 56.332 56.329 -0.617 0.000 1.904 110 c CB 1.259 43.051 42.510 -1.197 0.000 2.354 110 c HN 1.366 nan 8.230 nan 0.000 0.509 111 G N -0.338 108.091 108.800 -0.618 0.000 2.342 111 G HA2 0.676 4.634 3.960 -0.002 0.000 0.297 111 G HA3 0.676 4.634 3.960 -0.002 0.000 0.297 111 G C -0.433 174.467 174.900 0.000 0.000 1.313 111 G CA 0.576 45.590 45.100 -0.143 0.000 0.830 111 G HN 1.967 nan 8.290 nan 0.000 0.506 112 G N -1.073 107.799 108.800 0.120 0.000 2.752 112 G HA2 0.419 4.377 3.960 -0.002 0.000 0.234 112 G HA3 0.419 4.377 3.960 -0.002 0.000 0.234 112 G C 0.209 175.198 174.900 0.148 0.000 1.367 112 G CA 0.719 45.878 45.100 0.099 0.000 0.879 112 G HN 2.513 nan 8.290 nan 0.000 0.563 113 S N 0.298 116.059 115.700 0.101 0.000 2.614 113 S HA 0.731 5.200 4.470 -0.002 0.000 0.275 113 S C -1.713 172.933 174.600 0.076 0.000 1.161 113 S CA 0.128 58.393 58.200 0.108 0.000 0.969 113 S CB 2.047 65.298 63.200 0.085 0.000 1.059 113 S HN 1.382 nan 8.310 nan 0.000 0.482 114 P HA 0.118 nan 4.420 nan 0.000 0.266 114 P C -0.922 176.476 177.300 0.163 0.000 1.195 114 P CA -0.248 62.926 63.100 0.123 0.000 0.768 114 P CB 0.131 31.893 31.700 0.104 0.000 0.838 115 Y N 3.387 123.717 120.300 0.049 0.000 2.754 115 Y HA 0.247 4.796 4.550 -0.002 0.000 0.349 115 Y C 0.383 176.237 175.900 -0.077 0.000 1.179 115 Y CA 0.075 58.167 58.100 -0.014 0.000 1.538 115 Y CB -0.326 38.134 38.460 -0.001 0.000 1.200 115 Y HN 0.296 nan 8.280 nan 0.000 0.522 116 V N 4.007 123.754 119.914 -0.277 0.000 3.156 116 V HA 0.745 4.864 4.120 -0.002 0.000 0.310 116 V C -2.961 172.831 176.094 -0.503 0.000 1.234 116 V CA -3.344 58.759 62.300 -0.328 0.000 1.065 116 V CB 1.955 33.696 31.823 -0.136 0.000 1.088 116 V HN 0.454 nan 8.190 nan 0.000 0.451 117 P HA 0.335 nan 4.420 nan 0.000 0.271 117 P C 0.350 177.214 177.300 -0.728 0.000 1.220 117 P CA 0.225 62.852 63.100 -0.788 0.000 0.768 117 P CB 0.914 31.897 31.700 -1.195 0.000 0.848 118 V N -0.181 119.467 119.914 -0.443 0.000 3.432 118 V HA 0.389 4.507 4.120 -0.002 0.000 0.298 118 V C -0.027 176.175 176.094 0.180 0.000 1.464 118 V CA 0.066 62.300 62.300 -0.111 0.000 1.046 118 V CB -0.970 30.818 31.823 -0.058 0.000 0.887 118 V HN 0.645 nan 8.190 nan 0.000 0.441 119 H N -0.246 118.853 119.070 0.048 0.000 3.151 119 H HA 0.517 5.072 4.556 -0.002 0.000 0.333 119 H C -2.122 173.349 175.328 0.237 0.000 1.093 119 H CA -0.859 55.321 56.048 0.221 0.000 1.342 119 H CB 1.479 31.281 29.762 0.066 0.000 1.983 119 H HN 0.104 nan 8.280 nan 0.000 0.503 120 F N 4.837 124.584 119.950 -0.339 0.000 2.391 120 F HA 0.265 4.790 4.527 -0.002 0.000 0.359 120 F C 0.444 175.749 175.800 -0.825 0.000 1.122 120 F CA -0.170 57.524 58.000 -0.509 0.000 1.120 120 F CB 1.088 39.498 39.000 -0.983 0.000 1.142 120 F HN 0.833 nan 8.300 nan 0.000 0.483 121 D N 3.764 123.438 120.400 -1.210 0.000 2.338 121 D HA 0.431 5.070 4.640 -0.002 0.000 0.224 121 D C -0.074 175.924 176.300 -0.504 0.000 0.967 121 D CA 1.054 54.631 54.000 -0.705 0.000 0.896 121 D CB 0.487 41.069 40.800 -0.363 0.000 1.028 121 D HN 0.655 nan 8.370 nan 0.000 0.493 122 A N -1.219 121.114 122.820 -0.811 0.000 2.410 122 A HA 0.547 4.865 4.320 -0.002 0.000 0.300 122 A C -1.345 176.089 177.584 -0.251 0.000 1.077 122 A CA -0.497 51.338 52.037 -0.338 0.000 0.610 122 A CB 0.680 19.597 19.000 -0.139 0.000 1.371 122 A HN -0.041 nan 8.150 nan 0.000 0.510 123 S N -1.290 114.421 115.700 0.018 0.000 2.566 123 S HA 0.845 5.313 4.470 -0.002 0.000 0.298 123 S C -1.170 173.470 174.600 0.066 0.000 1.083 123 S CA -0.015 58.245 58.200 0.099 0.000 0.978 123 S CB 1.430 64.734 63.200 0.174 0.000 1.073 123 S HN 1.774 nan 8.310 nan 0.000 0.491 124 V N 1.920 121.893 119.914 0.099 0.000 3.048 124 V HA 0.778 4.896 4.120 -0.002 0.000 0.303 124 V C -0.580 175.606 176.094 0.153 0.000 1.214 124 V CA -0.798 61.560 62.300 0.096 0.000 0.984 124 V CB 1.557 33.409 31.823 0.048 0.000 1.054 124 V HN 0.954 nan 8.190 nan 0.000 0.430 125 E N 0.000 120.263 120.200 0.105 0.000 2.725 125 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 125 E CA 0.000 56.464 56.400 0.107 0.000 0.976 125 E CB 0.000 29.819 29.700 0.198 0.000 0.812 125 E HN 0.000 nan 8.360 nan 0.000 0.440