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 11ba_1_B 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 0.016 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 2.617 122.827 120.200 0.017 0.000 2.324 2 E HA 0.174 4.530 4.350 0.009 0.000 0.271 2 E C -0.438 176.178 176.600 0.026 0.000 1.028 2 E CA -0.100 56.313 56.400 0.021 0.000 0.890 2 E CB 0.641 30.353 29.700 0.021 0.000 1.004 2 E HN 0.676 nan 8.360 nan 0.000 0.431 3 S N 2.874 118.590 115.700 0.027 0.000 2.585 3 S HA 0.182 4.658 4.470 0.009 0.000 0.273 3 S C 1.152 175.779 174.600 0.045 0.000 1.339 3 S CA -0.154 58.064 58.200 0.030 0.000 1.028 3 S CB 1.719 64.935 63.200 0.026 0.000 0.906 3 S HN 0.600 nan 8.310 nan 0.000 0.528 4 A N 2.505 125.352 122.820 0.046 0.000 1.978 4 A HA 0.093 4.419 4.320 0.009 0.000 0.220 4 A C 2.353 179.995 177.584 0.098 0.000 1.170 4 A CA 1.839 53.916 52.037 0.066 0.000 0.636 4 A CB -1.578 17.451 19.000 0.048 0.000 0.810 4 A HN 1.329 nan 8.150 nan 0.000 0.448 5 A N -0.189 122.673 122.820 0.070 0.000 1.873 5 A HA 0.220 4.546 4.320 0.009 0.000 0.215 5 A C 2.532 180.195 177.584 0.131 0.000 1.186 5 A CA 1.947 54.034 52.037 0.082 0.000 0.616 5 A CB -1.097 17.924 19.000 0.034 0.000 0.823 5 A HN 1.065 nan 8.150 nan 0.000 0.442 6 A N -0.139 122.733 122.820 0.087 0.000 1.902 6 A HA -0.194 4.132 4.320 0.009 0.000 0.217 6 A C 2.132 179.769 177.584 0.088 0.000 1.181 6 A CA 2.090 54.173 52.037 0.078 0.000 0.623 6 A CB -0.506 18.521 19.000 0.044 0.000 0.818 6 A HN 0.570 nan 8.150 nan 0.000 0.443 7 K N -1.393 119.061 120.400 0.091 0.000 2.032 7 K HA -0.210 4.116 4.320 0.009 0.000 0.209 7 K C 1.818 178.488 176.600 0.117 0.000 1.048 7 K CA 1.879 58.214 56.287 0.079 0.000 0.927 7 K CB -0.379 32.169 32.500 0.080 0.000 0.712 7 K HN 0.416 nan 8.250 nan 0.000 0.441 8 F N 2.219 122.211 119.950 0.070 0.000 2.126 8 F HA -0.186 4.348 4.527 0.012 0.000 0.299 8 F C 1.879 177.753 175.800 0.124 0.000 1.096 8 F CA 1.800 59.889 58.000 0.149 0.000 1.255 8 F CB -0.067 39.000 39.000 0.111 0.000 0.997 8 F HN 0.160 nan 8.300 nan 0.000 0.479 9 E N -0.026 120.324 120.200 0.249 0.000 2.051 9 E HA -0.282 4.074 4.350 0.009 0.000 0.192 9 E C 2.349 178.927 176.600 -0.038 0.000 0.991 9 E CA 1.322 57.791 56.400 0.114 0.000 0.799 9 E CB -0.362 29.416 29.700 0.131 0.000 0.748 9 E HN 0.402 nan 8.360 nan 0.000 0.449 10 R N 1.070 121.550 120.500 -0.034 0.000 2.083 10 R HA -0.207 4.138 4.340 0.009 0.000 0.237 10 R C 2.180 178.374 176.300 -0.178 0.000 1.137 10 R CA 1.861 57.913 56.100 -0.081 0.000 0.951 10 R CB 0.003 30.271 30.300 -0.054 0.000 0.851 10 R HN 0.210 nan 8.270 nan 0.000 0.434 11 Q N -1.695 117.936 119.800 -0.281 0.000 2.311 11 Q HA -0.074 4.272 4.340 0.009 0.000 0.203 11 Q C 0.817 176.288 176.000 -0.881 0.000 0.954 11 Q CA 0.793 56.266 55.803 -0.551 0.000 0.885 11 Q CB 0.461 28.828 28.738 -0.618 0.000 0.963 11 Q HN 0.603 nan 8.270 nan 0.000 0.471 12 H N -1.957 116.854 119.070 -0.431 0.000 3.398 12 H HA 0.241 4.806 4.556 0.016 0.000 0.260 12 H C -0.104 175.045 175.328 -0.298 0.000 1.189 12 H CA -0.070 55.708 56.048 -0.450 0.000 1.145 12 H CB 0.979 30.191 29.762 -0.916 0.000 1.599 12 H HN 0.086 nan 8.280 nan 0.000 0.615 13 M N 1.521 121.043 119.600 -0.130 0.000 2.088 13 M HA 0.196 4.682 4.480 0.009 0.000 0.346 13 M C -0.418 175.866 176.300 -0.027 0.000 1.111 13 M CA -0.202 55.082 55.300 -0.026 0.000 1.017 13 M CB 1.204 33.825 32.600 0.035 0.000 1.568 13 M HN -0.007 nan 8.290 nan 0.000 0.445 14 D N 1.920 122.314 120.400 -0.011 0.000 2.656 14 D HA 0.222 4.867 4.640 0.009 0.000 0.303 14 D C -0.816 175.486 176.300 0.003 0.000 1.199 14 D CA -0.013 53.981 54.000 -0.010 0.000 0.797 14 D CB 0.746 41.533 40.800 -0.021 0.000 1.170 14 D HN 0.348 nan 8.370 nan 0.000 0.509 15 S N 0.644 116.351 115.700 0.011 0.000 2.525 15 S HA 0.600 5.075 4.470 0.009 0.000 0.285 15 S C 0.587 175.193 174.600 0.011 0.000 1.283 15 S CA 0.424 58.634 58.200 0.016 0.000 1.072 15 S CB 1.001 64.213 63.200 0.021 0.000 0.867 15 S HN 0.647 nan 8.310 nan 0.000 0.492 16 G N 2.357 111.164 108.800 0.011 0.000 2.336 16 G HA2 0.138 4.104 3.960 0.009 0.000 0.300 16 G HA3 0.138 4.104 3.960 0.009 0.000 0.300 16 G C -0.109 174.796 174.900 0.009 0.000 1.375 16 G CA -0.708 44.397 45.100 0.009 0.000 0.885 16 G HN 0.463 nan 8.290 nan 0.000 0.599 17 N N -0.807 117.898 118.700 0.008 0.000 2.439 17 N HA 0.076 4.821 4.740 0.009 0.000 0.176 17 N C 0.930 176.444 175.510 0.008 0.000 1.029 17 N CA 1.347 54.402 53.050 0.008 0.000 0.886 17 N CB 0.333 38.825 38.487 0.007 0.000 1.057 17 N HN 0.691 nan 8.380 nan 0.000 0.437 18 S N 0.524 116.229 115.700 0.008 0.000 2.216 18 S HA 0.382 4.857 4.470 0.009 0.000 0.156 18 S C -2.293 172.313 174.600 0.009 0.000 1.665 18 S CA -1.027 57.177 58.200 0.008 0.000 1.262 18 S CB 1.743 64.948 63.200 0.009 0.000 1.207 18 S HN -0.029 nan 8.310 nan 0.000 0.427 19 P HA -0.046 nan 4.420 nan 0.000 0.222 19 P C 1.101 178.404 177.300 0.004 0.000 1.147 19 P CA 0.886 63.988 63.100 0.004 0.000 0.790 19 P CB -0.037 31.663 31.700 -0.000 0.000 0.780 20 S N -2.596 113.107 115.700 0.004 0.000 2.582 20 S HA 0.203 4.679 4.470 0.009 0.000 0.234 20 S C 0.694 175.301 174.600 0.012 0.000 0.961 20 S CA -0.512 57.691 58.200 0.005 0.000 0.953 20 S CB -0.818 62.383 63.200 0.001 0.000 0.800 20 S HN -0.032 nan 8.310 nan 0.000 0.471 21 S N 2.484 118.194 115.700 0.016 0.000 2.525 21 S HA 0.165 4.641 4.470 0.009 0.000 0.285 21 S C 1.613 176.234 174.600 0.035 0.000 1.283 21 S CA 0.244 58.457 58.200 0.021 0.000 1.072 21 S CB 0.449 63.662 63.200 0.021 0.000 0.867 21 S HN 0.712 nan 8.310 nan 0.000 0.492 22 S N 4.036 119.754 115.700 0.030 0.000 2.400 22 S HA -0.206 4.270 4.470 0.009 0.000 0.234 22 S C 1.953 176.596 174.600 0.073 0.000 1.049 22 S CA 1.863 60.088 58.200 0.041 0.000 1.039 22 S CB -1.137 62.064 63.200 0.001 0.000 0.856 22 S HN 1.101 nan 8.310 nan 0.000 0.465 23 S N 1.483 117.217 115.700 0.056 0.000 2.547 23 S HA 0.053 4.529 4.470 0.009 0.000 0.235 23 S C 1.380 176.036 174.600 0.094 0.000 0.980 23 S CA 0.647 58.890 58.200 0.071 0.000 0.941 23 S CB -0.614 62.616 63.200 0.050 0.000 0.763 23 S HN 0.591 nan 8.310 nan 0.000 0.532 24 N N 0.162 118.915 118.700 0.087 0.000 2.280 24 N HA 0.110 4.856 4.740 0.009 0.000 0.192 24 N C 0.822 176.378 175.510 0.076 0.000 1.109 24 N CA 0.110 53.205 53.050 0.075 0.000 0.855 24 N CB -0.292 38.219 38.487 0.040 0.000 0.974 24 N HN 0.572 nan 8.380 nan 0.000 0.482 25 Y N 1.354 121.647 120.300 -0.012 0.000 2.069 25 Y HA -0.373 4.188 4.550 0.018 0.000 0.278 25 Y C 2.337 178.204 175.900 -0.055 0.000 1.175 25 Y CA 1.744 59.816 58.100 -0.048 0.000 1.134 25 Y CB -0.495 37.936 38.460 -0.049 0.000 0.965 25 Y HN 0.071 nan 8.280 nan 0.000 0.498 26 c N 0.748 119.386 118.600 0.064 0.000 2.440 26 c HA -0.155 4.421 4.570 0.009 0.000 0.278 26 c C 2.492 176.542 174.090 -0.067 0.000 1.295 26 c CA 1.161 57.474 56.329 -0.027 0.000 1.738 26 c CB -1.328 41.267 42.510 0.142 0.000 1.987 26 c HN 0.642 nan 8.230 nan 0.000 0.492 27 N N 1.086 119.828 118.700 0.071 0.000 2.166 27 N HA -0.040 4.706 4.740 0.009 0.000 0.186 27 N C 1.619 177.126 175.510 -0.005 0.000 1.019 27 N CA 1.132 54.258 53.050 0.127 0.000 0.856 27 N CB -0.390 38.171 38.487 0.123 0.000 0.993 27 N HN 0.514 nan 8.380 nan 0.000 0.426 28 L N 0.038 121.201 121.223 -0.101 0.000 2.068 28 L HA -0.004 4.342 4.340 0.009 0.000 0.204 28 L C 2.379 179.114 176.870 -0.225 0.000 1.076 28 L CA 0.653 55.406 54.840 -0.145 0.000 0.753 28 L CB -0.257 41.702 42.059 -0.167 0.000 0.910 28 L HN 0.076 nan 8.230 nan 0.000 0.439 29 M N -0.663 118.691 119.600 -0.411 0.000 2.067 29 M HA -0.187 4.299 4.480 0.009 0.000 0.260 29 M C 2.403 178.561 176.300 -0.237 0.000 1.069 29 M CA 1.831 56.815 55.300 -0.527 0.000 1.117 29 M CB -0.702 31.231 32.600 -1.111 0.000 1.334 29 M HN 0.214 nan 8.290 nan 0.000 0.407 30 M N -1.119 118.380 119.600 -0.167 0.000 2.267 30 M HA -0.233 4.253 4.480 0.009 0.000 0.263 30 M C 2.531 178.817 176.300 -0.024 0.000 1.063 30 M CA 1.266 56.509 55.300 -0.095 0.000 1.090 30 M CB -1.860 30.532 32.600 -0.346 0.000 1.392 30 M HN 0.497 nan 8.290 nan 0.000 0.422 31 C N -0.505 118.779 119.300 -0.026 0.000 2.522 31 C HA -0.099 4.367 4.460 0.009 0.000 0.280 31 C C 3.189 178.168 174.990 -0.018 0.000 1.303 31 C CA 0.898 59.918 59.018 0.004 0.000 1.709 31 C CB -1.101 26.639 27.740 0.001 0.000 2.071 31 C HN 0.719 nan 8.230 nan 0.000 0.492 32 C N 2.076 121.341 119.300 -0.059 0.000 2.413 32 C HA -0.041 4.425 4.460 0.009 0.000 0.276 32 C C 2.604 177.577 174.990 -0.028 0.000 1.236 32 C CA 1.115 60.097 59.018 -0.059 0.000 1.735 32 C CB -1.431 26.245 27.740 -0.105 0.000 2.031 32 C HN 0.642 nan 8.230 nan 0.000 0.474 33 R N 0.615 121.108 120.500 -0.011 0.000 2.325 33 R HA 0.079 4.425 4.340 0.009 0.000 0.214 33 R C 0.575 176.894 176.300 0.032 0.000 0.961 33 R CA 0.201 56.322 56.100 0.034 0.000 1.086 33 R CB -0.455 29.916 30.300 0.118 0.000 1.037 33 R HN 0.564 nan 8.270 nan 0.000 0.493 34 K N -0.615 119.797 120.400 0.021 0.000 3.192 34 K HA -0.177 4.149 4.320 0.009 0.000 0.278 34 K C 0.344 176.961 176.600 0.027 0.000 1.164 34 K CA 0.848 57.150 56.287 0.025 0.000 0.816 34 K CB -2.239 30.273 32.500 0.019 0.000 1.256 34 K HN 0.311 nan 8.250 nan 0.000 0.497 35 M N -0.011 119.607 119.600 0.030 0.000 2.475 35 M HA 0.021 4.507 4.480 0.009 0.000 0.261 35 M C 0.843 177.184 176.300 0.069 0.000 1.177 35 M CA 0.620 55.935 55.300 0.026 0.000 0.979 35 M CB 0.372 32.966 32.600 -0.009 0.000 1.482 35 M HN 0.214 nan 8.290 nan 0.000 0.484 36 T N -3.227 111.385 114.554 0.097 0.000 3.339 36 T HA 0.289 4.645 4.350 0.009 0.000 0.292 36 T C 0.042 174.861 174.700 0.198 0.000 1.012 36 T CA -0.554 61.648 62.100 0.171 0.000 0.937 36 T CB 0.196 69.187 68.868 0.206 0.000 1.164 36 T HN 0.188 nan 8.240 nan 0.000 0.509 37 Q N 0.771 120.629 119.800 0.097 0.000 2.314 37 Q HA 0.528 4.874 4.340 0.009 0.000 0.259 37 Q C 1.077 177.023 176.000 -0.090 0.000 0.951 37 Q CA 0.003 55.856 55.803 0.084 0.000 0.909 37 Q CB 1.575 30.341 28.738 0.047 0.000 1.236 37 Q HN 0.549 nan 8.270 nan 0.000 0.444 38 G N 2.665 111.328 108.800 -0.229 0.000 2.417 38 G HA2 -0.285 3.680 3.960 0.009 0.000 0.233 38 G HA3 -0.285 3.680 3.960 0.009 0.000 0.233 38 G C 0.313 174.642 174.900 -0.952 0.000 1.103 38 G CA 0.619 45.451 45.100 -0.447 0.000 0.647 38 G HN 0.485 nan 8.290 nan 0.000 0.512 39 K N -0.932 118.993 120.400 -0.791 0.000 2.607 39 K HA 0.503 4.828 4.320 0.009 0.000 0.287 39 K C -1.224 175.249 176.600 -0.211 0.000 0.996 39 K CA -0.250 55.703 56.287 -0.557 0.000 0.876 39 K CB 1.324 33.675 32.500 -0.248 0.000 1.496 39 K HN 0.261 nan 8.250 nan 0.000 0.415 40 c N 2.307 120.892 118.600 -0.025 0.000 2.285 40 c HA 0.339 4.915 4.570 0.009 0.000 0.335 40 c C 0.272 174.432 174.090 0.118 0.000 1.267 40 c CA -0.764 55.636 56.329 0.120 0.000 1.762 40 c CB -0.018 42.562 42.510 0.117 0.000 2.365 40 c HN 0.620 nan 8.230 nan 0.000 0.527 41 K N 4.030 124.527 120.400 0.162 0.000 2.416 41 K HA 0.099 4.424 4.320 0.009 0.000 0.283 41 K C -1.545 175.183 176.600 0.215 0.000 1.037 41 K CA -0.735 55.625 56.287 0.121 0.000 0.995 41 K CB 0.834 33.367 32.500 0.057 0.000 0.938 41 K HN 0.376 nan 8.250 nan 0.000 0.475 42 P HA -0.069 nan 4.420 nan 0.000 0.217 42 P C -0.511 176.887 177.300 0.163 0.000 1.154 42 P CA 0.521 63.703 63.100 0.136 0.000 0.841 42 P CB 0.347 32.086 31.700 0.065 0.000 0.788 43 V N -0.560 119.403 119.914 0.082 0.000 2.789 43 V HA 0.564 4.689 4.120 0.009 0.000 0.311 43 V C -0.676 175.366 176.094 -0.086 0.000 1.073 43 V CA -0.657 61.655 62.300 0.021 0.000 0.921 43 V CB 1.815 33.640 31.823 0.004 0.000 1.009 43 V HN -0.029 nan 8.190 nan 0.000 0.426 44 N N 0.992 119.580 118.700 -0.186 0.000 2.554 44 N HA 0.477 5.223 4.740 0.009 0.000 0.271 44 N C -1.221 173.963 175.510 -0.543 0.000 1.081 44 N CA -0.263 52.556 53.050 -0.385 0.000 0.994 44 N CB 2.057 40.294 38.487 -0.417 0.000 1.641 44 N HN 0.697 nan 8.380 nan 0.000 0.511 45 T N 2.725 116.806 114.554 -0.788 0.000 2.824 45 T HA 0.514 4.870 4.350 0.009 0.000 0.280 45 T C -0.818 173.355 174.700 -0.878 0.000 0.995 45 T CA -0.153 61.447 62.100 -0.832 0.000 1.009 45 T CB 0.333 68.418 68.868 -1.305 0.000 0.955 45 T HN 0.242 nan 8.240 nan 0.000 0.452 46 F N 1.469 121.232 119.950 -0.311 0.000 2.443 46 F HA 0.583 5.111 4.527 0.001 0.000 0.335 46 F C 0.060 175.603 175.800 -0.428 0.000 1.104 46 F CA -0.981 56.865 58.000 -0.256 0.000 1.013 46 F CB 1.463 40.424 39.000 -0.064 0.000 1.136 46 F HN 0.186 nan 8.300 nan 0.000 0.470 47 V N 3.492 123.313 119.914 -0.155 0.000 2.459 47 V HA 0.229 4.355 4.120 0.009 0.000 0.295 47 V C 0.252 176.195 176.094 -0.251 0.000 1.029 47 V CA -0.646 61.531 62.300 -0.206 0.000 0.874 47 V CB 1.339 33.172 31.823 0.016 0.000 0.985 47 V HN 0.761 nan 8.190 nan 0.000 0.438 48 H N 1.118 120.234 119.070 0.076 0.000 2.551 48 H HA 0.271 4.832 4.556 0.008 0.000 0.271 48 H C 0.663 176.011 175.328 0.034 0.000 0.984 48 H CA -0.174 55.902 56.048 0.047 0.000 1.164 48 H CB 0.611 30.376 29.762 0.005 0.000 1.437 48 H HN 0.584 nan 8.280 nan 0.000 0.550 49 E N 1.511 121.769 120.200 0.096 0.000 2.391 49 E HA 0.058 4.414 4.350 0.009 0.000 0.255 49 E C 0.792 177.426 176.600 0.057 0.000 1.187 49 E CA -0.121 56.318 56.400 0.064 0.000 0.941 49 E CB 0.883 30.607 29.700 0.039 0.000 1.010 49 E HN 0.255 nan 8.360 nan 0.000 0.458 50 S N 0.160 115.885 115.700 0.041 0.000 2.600 50 S HA 0.023 4.499 4.470 0.009 0.000 0.265 50 S C 1.131 175.749 174.600 0.031 0.000 1.325 50 S CA -0.644 57.578 58.200 0.036 0.000 1.002 50 S CB 0.598 63.813 63.200 0.025 0.000 0.921 50 S HN 0.446 nan 8.310 nan 0.000 0.554 51 L N 1.655 122.895 121.223 0.029 0.000 2.083 51 L HA 0.064 4.410 4.340 0.009 0.000 0.209 51 L C 2.631 179.509 176.870 0.012 0.000 1.083 51 L CA 2.276 57.130 54.840 0.024 0.000 0.752 51 L CB -1.598 40.474 42.059 0.022 0.000 0.899 51 L HN 0.958 nan 8.230 nan 0.000 0.433 52 A N -0.940 121.885 122.820 0.009 0.000 1.902 52 A HA -0.213 4.113 4.320 0.009 0.000 0.217 52 A C 1.947 179.531 177.584 -0.001 0.000 1.181 52 A CA 1.837 53.875 52.037 0.001 0.000 0.623 52 A CB -0.765 18.236 19.000 0.002 0.000 0.818 52 A HN 0.483 nan 8.150 nan 0.000 0.443 53 D N -0.524 119.879 120.400 0.005 0.000 2.178 53 D HA -0.071 4.575 4.640 0.009 0.000 0.201 53 D C 1.900 178.201 176.300 0.001 0.000 0.980 53 D CA 1.202 55.204 54.000 0.004 0.000 0.842 53 D CB -0.161 40.645 40.800 0.009 0.000 0.948 53 D HN 0.254 nan 8.370 nan 0.000 0.472 54 V N 0.478 120.395 119.914 0.005 0.000 2.535 54 V HA -0.106 4.020 4.120 0.009 0.000 0.246 54 V C 2.222 178.307 176.094 -0.016 0.000 1.045 54 V CA 1.067 63.368 62.300 0.002 0.000 1.058 54 V CB -0.219 31.615 31.823 0.019 0.000 0.689 54 V HN 0.122 nan 8.190 nan 0.000 0.461 55 K N 0.599 120.988 120.400 -0.018 0.000 2.097 55 K HA -0.121 4.204 4.320 0.009 0.000 0.206 55 K C 2.239 178.803 176.600 -0.059 0.000 1.049 55 K CA 1.403 57.668 56.287 -0.036 0.000 0.933 55 K CB -0.371 32.113 32.500 -0.026 0.000 0.717 55 K HN 0.460 nan 8.250 nan 0.000 0.442 56 A N 1.005 123.798 122.820 -0.044 0.000 2.076 56 A HA -0.109 4.216 4.320 0.009 0.000 0.220 56 A C 2.180 179.728 177.584 -0.059 0.000 1.160 56 A CA 1.154 53.163 52.037 -0.047 0.000 0.653 56 A CB -0.457 18.529 19.000 -0.023 0.000 0.801 56 A HN 0.082 nan 8.150 nan 0.000 0.455 57 V N -1.167 118.715 119.914 -0.053 0.000 2.759 57 V HA -0.256 3.869 4.120 0.009 0.000 0.256 57 V C 2.156 178.182 176.094 -0.114 0.000 1.080 57 V CA 1.621 63.900 62.300 -0.035 0.000 1.101 57 V CB -0.965 30.851 31.823 -0.012 0.000 0.698 57 V HN 0.708 nan 8.190 nan 0.000 0.477 58 c N -0.046 118.410 118.600 -0.239 0.000 2.511 58 c HA 0.024 4.600 4.570 0.009 0.000 0.277 58 c C 2.192 175.885 174.090 -0.662 0.000 1.451 58 c CA 0.779 56.750 56.329 -0.598 0.000 1.735 58 c CB -1.391 40.877 42.510 -0.403 0.000 1.704 58 c HN 0.551 nan 8.230 nan 0.000 0.571 59 S N -0.538 114.987 115.700 -0.291 0.000 2.650 59 S HA 0.147 4.622 4.470 0.009 0.000 0.240 59 S C 0.564 175.160 174.600 -0.008 0.000 1.007 59 S CA -0.187 57.931 58.200 -0.137 0.000 0.984 59 S CB 0.309 63.460 63.200 -0.081 0.000 0.910 59 S HN 0.683 nan 8.310 nan 0.000 0.509 60 Q N 1.253 121.086 119.800 0.056 0.000 3.036 60 Q HA 0.373 4.719 4.340 0.009 0.000 0.195 60 Q C -0.095 176.025 176.000 0.200 0.000 1.139 60 Q CA -0.819 55.053 55.803 0.115 0.000 0.544 60 Q CB 0.406 29.192 28.738 0.081 0.000 4.824 60 Q HN 0.057 nan 8.270 nan 0.000 0.325 61 K N 2.059 122.540 120.400 0.134 0.000 2.382 61 K HA 0.015 4.341 4.320 0.009 0.000 0.286 61 K C -0.635 175.970 176.600 0.008 0.000 1.062 61 K CA 0.202 56.529 56.287 0.068 0.000 1.000 61 K CB 0.312 32.822 32.500 0.017 0.000 0.954 61 K HN 0.193 nan 8.250 nan 0.000 0.470 62 K N 3.784 124.131 120.400 -0.089 0.000 2.368 62 K HA 0.122 4.447 4.320 0.009 0.000 0.282 62 K C -0.524 175.914 176.600 -0.271 0.000 1.035 62 K CA -0.469 55.575 56.287 -0.405 0.000 0.973 62 K CB 0.643 32.938 32.500 -0.341 0.000 0.957 62 K HN 0.473 nan 8.250 nan 0.000 0.474 63 V N -0.183 119.544 119.914 -0.312 0.000 3.159 63 V HA 0.461 4.586 4.120 0.009 0.000 0.308 63 V C -0.438 175.555 176.094 -0.169 0.000 1.190 63 V CA -1.100 61.092 62.300 -0.180 0.000 1.037 63 V CB 1.682 33.430 31.823 -0.125 0.000 1.060 63 V HN 0.693 nan 8.190 nan 0.000 0.437 64 T N 0.979 115.467 114.554 -0.109 0.000 2.910 64 T HA 0.428 4.784 4.350 0.009 0.000 0.293 64 T C 0.184 174.845 174.700 -0.065 0.000 1.015 64 T CA -0.126 61.921 62.100 -0.087 0.000 1.094 64 T CB 0.802 69.632 68.868 -0.062 0.000 0.968 64 T HN 0.977 nan 8.240 nan 0.000 0.521 65 c N 2.370 120.938 118.600 -0.053 0.000 2.580 65 c HA 0.201 4.776 4.570 0.009 0.000 0.371 65 c C 2.162 176.247 174.090 -0.008 0.000 1.308 65 c CA -0.696 55.623 56.329 -0.018 0.000 2.428 65 c CB 0.023 42.521 42.510 -0.020 0.000 2.529 65 c HN 0.944 nan 8.230 nan 0.000 0.657 66 K N 1.383 121.795 120.400 0.021 0.000 2.211 66 K HA -0.115 4.211 4.320 0.009 0.000 0.203 66 K C 1.276 177.878 176.600 0.004 0.000 1.050 66 K CA 1.399 57.696 56.287 0.016 0.000 0.945 66 K CB -0.117 32.405 32.500 0.037 0.000 0.732 66 K HN 0.733 nan 8.250 nan 0.000 0.451 67 N N -0.422 118.273 118.700 -0.007 0.000 2.370 67 N HA 0.029 4.775 4.740 0.009 0.000 0.198 67 N C 0.867 176.360 175.510 -0.030 0.000 1.156 67 N CA 0.793 53.830 53.050 -0.022 0.000 0.839 67 N CB 0.640 39.103 38.487 -0.040 0.000 0.989 67 N HN 0.203 nan 8.380 nan 0.000 0.468 68 G N -0.795 107.987 108.800 -0.029 0.000 2.195 68 G HA2 -0.297 3.669 3.960 0.009 0.000 0.246 68 G HA3 -0.297 3.669 3.960 0.009 0.000 0.246 68 G C -0.117 174.759 174.900 -0.040 0.000 0.984 68 G CA 0.053 45.134 45.100 -0.032 0.000 0.633 68 G HN 0.482 nan 8.290 nan 0.000 0.525 69 Q N 0.011 119.781 119.800 -0.049 0.000 2.492 69 Q HA 0.471 4.816 4.340 0.009 0.000 0.238 69 Q C 1.508 177.474 176.000 -0.057 0.000 1.045 69 Q CA 0.902 56.673 55.803 -0.053 0.000 0.934 69 Q CB 0.463 29.162 28.738 -0.066 0.000 1.276 69 Q HN 0.468 nan 8.270 nan 0.000 0.521 70 T N -3.172 111.348 114.554 -0.056 0.000 3.040 70 T HA 0.021 4.376 4.350 0.009 0.000 0.266 70 T C 0.519 175.152 174.700 -0.112 0.000 1.005 70 T CA -0.317 61.735 62.100 -0.080 0.000 0.906 70 T CB -0.001 68.829 68.868 -0.063 0.000 1.082 70 T HN 0.590 nan 8.240 nan 0.000 0.531 71 N N 1.126 119.789 118.700 -0.061 0.000 2.484 71 N HA 0.132 4.877 4.740 0.009 0.000 0.245 71 N C -0.476 175.026 175.510 -0.014 0.000 1.184 71 N CA -0.431 52.617 53.050 -0.004 0.000 0.884 71 N CB -1.000 37.538 38.487 0.086 0.000 1.182 71 N HN 0.313 nan 8.380 nan 0.000 0.493 72 c N 0.489 118.964 118.600 -0.209 0.000 2.391 72 c HA 0.594 5.169 4.570 0.009 0.000 0.339 72 c C -0.656 173.152 174.090 -0.470 0.000 1.205 72 c CA -0.536 55.708 56.329 -0.143 0.000 1.937 72 c CB -0.182 42.283 42.510 -0.074 0.000 2.341 72 c HN 0.423 nan 8.230 nan 0.000 0.516 73 Y N 0.714 120.991 120.300 -0.039 0.000 2.492 73 Y HA 0.506 5.062 4.550 0.009 0.000 0.346 73 Y C -0.064 175.801 175.900 -0.059 0.000 0.997 73 Y CA -0.528 57.548 58.100 -0.040 0.000 1.025 73 Y CB 1.247 39.687 38.460 -0.033 0.000 1.263 73 Y HN 0.604 nan 8.280 nan 0.000 0.454 74 Q N 2.217 122.060 119.800 0.073 0.000 2.322 74 Q HA 0.485 4.830 4.340 0.009 0.000 0.265 74 Q C -0.604 175.439 176.000 0.072 0.000 0.985 74 Q CA -0.853 54.970 55.803 0.032 0.000 0.849 74 Q CB 1.343 30.076 28.738 -0.010 0.000 1.274 74 Q HN 0.836 nan 8.270 nan 0.000 0.449 75 S N 3.050 118.796 115.700 0.077 0.000 2.563 75 S HA 0.001 4.477 4.470 0.009 0.000 0.284 75 S C 0.766 175.476 174.600 0.184 0.000 1.331 75 S CA -0.243 58.016 58.200 0.097 0.000 1.047 75 S CB 1.279 64.515 63.200 0.059 0.000 0.859 75 S HN 0.857 nan 8.310 nan 0.000 0.514 76 K N 1.284 121.763 120.400 0.133 0.000 2.116 76 K HA 0.026 4.352 4.320 0.009 0.000 0.203 76 K C 0.218 176.945 176.600 0.211 0.000 1.052 76 K CA 0.702 57.073 56.287 0.141 0.000 0.952 76 K CB -0.030 32.515 32.500 0.076 0.000 0.729 76 K HN 0.698 nan 8.250 nan 0.000 0.446 77 S N 0.395 116.161 115.700 0.109 0.000 2.681 77 S HA 0.185 4.661 4.470 0.009 0.000 0.299 77 S C -0.375 174.042 174.600 -0.305 0.000 1.113 77 S CA -0.896 57.288 58.200 -0.028 0.000 1.013 77 S CB 1.812 64.996 63.200 -0.027 0.000 1.076 77 S HN 0.355 nan 8.310 nan 0.000 0.534 78 T N 0.061 114.330 114.554 -0.475 0.000 2.899 78 T HA 0.598 4.954 4.350 0.009 0.000 0.295 78 T C -0.222 174.359 174.700 -0.199 0.000 1.033 78 T CA -0.457 61.338 62.100 -0.509 0.000 1.084 78 T CB 0.051 68.710 68.868 -0.348 0.000 0.979 78 T HN 0.473 nan 8.240 nan 0.000 0.532 79 M N 1.147 120.673 119.600 -0.123 0.000 2.518 79 M HA 0.385 4.870 4.480 0.009 0.000 0.300 79 M C -0.066 176.235 176.300 0.001 0.000 1.175 79 M CA -0.831 54.446 55.300 -0.037 0.000 0.890 79 M CB 2.865 35.460 32.600 -0.007 0.000 1.710 79 M HN 0.570 nan 8.290 nan 0.000 0.453 80 R N 2.878 123.396 120.500 0.031 0.000 2.343 80 R HA 0.435 4.780 4.340 0.009 0.000 0.326 80 R C -0.697 175.652 176.300 0.082 0.000 1.055 80 R CA 0.265 56.414 56.100 0.083 0.000 0.961 80 R CB -0.386 29.989 30.300 0.124 0.000 0.978 80 R HN 0.562 nan 8.270 nan 0.000 0.443 81 I N -1.843 118.766 120.570 0.065 0.000 3.174 81 I HA 0.567 4.743 4.170 0.009 0.000 0.313 81 I C -0.708 175.430 176.117 0.034 0.000 1.155 81 I CA -0.943 60.321 61.300 -0.061 0.000 0.977 81 I CB 2.791 40.778 38.000 -0.022 0.000 1.248 81 I HN 0.130 nan 8.210 nan 0.000 0.453 82 T N 1.266 115.823 114.554 0.005 0.000 2.841 82 T HA 0.356 4.712 4.350 0.009 0.000 0.285 82 T C -1.205 173.538 174.700 0.072 0.000 0.991 82 T CA -0.372 61.797 62.100 0.115 0.000 0.966 82 T CB 1.169 70.186 68.868 0.248 0.000 0.962 82 T HN 0.501 nan 8.240 nan 0.000 0.438 83 D N 1.847 122.273 120.400 0.044 0.000 2.225 83 D HA 0.348 4.994 4.640 0.009 0.000 0.248 83 D C -0.470 175.874 176.300 0.073 0.000 1.096 83 D CA -0.252 53.748 54.000 0.001 0.000 0.863 83 D CB 1.077 41.876 40.800 -0.001 0.000 1.156 83 D HN 0.505 nan 8.370 nan 0.000 0.450 84 c N 4.035 122.664 118.600 0.049 0.000 2.271 84 c HA 0.459 5.035 4.570 0.009 0.000 0.323 84 c C 0.320 174.513 174.090 0.172 0.000 1.245 84 c CA -0.897 55.494 56.329 0.103 0.000 1.548 84 c CB -0.323 42.154 42.510 -0.054 0.000 2.214 84 c HN 0.327 nan 8.230 nan 0.000 0.477 85 R N 1.904 122.563 120.500 0.264 0.000 2.534 85 R HA 0.426 4.771 4.340 0.009 0.000 0.301 85 R C -0.337 176.113 176.300 0.251 0.000 0.961 85 R CA -0.544 55.700 56.100 0.240 0.000 0.871 85 R CB 1.804 32.174 30.300 0.117 0.000 1.170 85 R HN 0.703 nan 8.270 nan 0.000 0.446 86 E N 2.082 122.363 120.200 0.135 0.000 2.452 86 E HA -0.044 4.311 4.350 0.009 0.000 0.261 86 E C 0.052 176.587 176.600 -0.109 0.000 0.987 86 E CA 0.408 56.676 56.400 -0.219 0.000 0.926 86 E CB 0.773 30.370 29.700 -0.171 0.000 0.934 86 E HN 0.542 nan 8.360 nan 0.000 0.452 87 T N 0.302 114.765 114.554 -0.151 0.000 2.847 87 T HA 0.292 4.648 4.350 0.009 0.000 0.279 87 T C 1.319 175.981 174.700 -0.063 0.000 0.984 87 T CA -0.416 61.642 62.100 -0.069 0.000 0.988 87 T CB 1.495 70.330 68.868 -0.056 0.000 1.040 87 T HN 0.480 nan 8.240 nan 0.000 0.528 88 G N 0.300 109.079 108.800 -0.034 0.000 2.432 88 G HA2 -0.158 3.808 3.960 0.009 0.000 0.219 88 G HA3 -0.158 3.808 3.960 0.009 0.000 0.219 88 G C 1.589 176.470 174.900 -0.031 0.000 1.135 88 G CA 0.709 45.794 45.100 -0.026 0.000 0.767 88 G HN 0.757 nan 8.290 nan 0.000 0.550 89 S N 0.088 115.767 115.700 -0.035 0.000 2.453 89 S HA 0.070 4.545 4.470 0.009 0.000 0.231 89 S C 1.441 176.014 174.600 -0.045 0.000 1.005 89 S CA 0.346 58.526 58.200 -0.033 0.000 0.949 89 S CB -0.042 63.140 63.200 -0.030 0.000 0.774 89 S HN 0.280 nan 8.310 nan 0.000 0.510 90 S N 1.830 117.487 115.700 -0.072 0.000 2.516 90 S HA 0.288 4.764 4.470 0.009 0.000 0.282 90 S C -0.480 174.090 174.600 -0.050 0.000 1.286 90 S CA -0.101 58.042 58.200 -0.095 0.000 1.066 90 S CB 0.019 63.105 63.200 -0.191 0.000 0.884 90 S HN 0.336 nan 8.310 nan 0.000 0.491 91 K N 3.545 123.930 120.400 -0.024 0.000 2.619 91 K HA 0.127 4.453 4.320 0.009 0.000 0.251 91 K C -1.507 175.123 176.600 0.050 0.000 0.987 91 K CA -0.633 55.665 56.287 0.019 0.000 0.844 91 K CB 1.187 33.692 32.500 0.008 0.000 1.237 91 K HN 0.659 nan 8.250 nan 0.000 0.447 92 Y N 4.204 124.491 120.300 -0.022 0.000 2.805 92 Y HA 0.003 4.550 4.550 -0.005 0.000 0.337 92 Y C -1.540 174.357 175.900 -0.004 0.000 1.252 92 Y CA -0.642 57.453 58.100 -0.008 0.000 1.515 92 Y CB 0.676 39.137 38.460 0.002 0.000 1.305 92 Y HN 0.504 nan 8.280 nan 0.000 0.600 93 P HA 0.058 nan 4.420 nan 0.000 0.253 93 P C -0.827 176.313 177.300 -0.267 0.000 1.260 93 P CA 0.621 63.198 63.100 -0.871 0.000 0.800 93 P CB 0.243 31.471 31.700 -0.786 0.000 1.162 94 N N 0.344 118.962 118.700 -0.137 0.000 3.324 94 N HA 0.082 4.828 4.740 0.009 0.000 0.302 94 N C -0.478 175.010 175.510 -0.037 0.000 1.360 94 N CA -0.131 52.879 53.050 -0.068 0.000 1.190 94 N CB -0.102 38.348 38.487 -0.061 0.000 1.462 94 N HN 0.111 nan 8.380 nan 0.000 0.532 95 c N 1.198 119.797 118.600 -0.001 0.000 2.637 95 c HA 0.616 5.191 4.570 0.009 0.000 0.418 95 c C 1.030 175.048 174.090 -0.121 0.000 1.319 95 c CA -0.640 55.662 56.329 -0.045 0.000 1.949 95 c CB -0.568 42.002 42.510 0.100 0.000 2.639 95 c HN 0.573 nan 8.230 nan 0.000 0.594 96 A N 2.888 125.512 122.820 -0.326 0.000 2.455 96 A HA 0.795 5.120 4.320 0.009 0.000 0.300 96 A C -1.557 175.758 177.584 -0.448 0.000 1.040 96 A CA -0.401 51.498 52.037 -0.230 0.000 0.697 96 A CB 0.796 19.731 19.000 -0.109 0.000 1.265 96 A HN 0.770 nan 8.150 nan 0.000 0.407 97 Y N 0.801 121.123 120.300 0.037 0.000 2.485 97 Y HA 0.521 5.075 4.550 0.006 0.000 0.345 97 Y C 0.416 176.346 175.900 0.050 0.000 0.998 97 Y CA -0.619 57.509 58.100 0.046 0.000 1.059 97 Y CB 2.088 40.585 38.460 0.062 0.000 1.234 97 Y HN 0.662 nan 8.280 nan 0.000 0.461 98 K N 1.336 121.853 120.400 0.196 0.000 2.205 98 K HA 0.353 4.679 4.320 0.009 0.000 0.279 98 K C -0.917 175.790 176.600 0.177 0.000 1.027 98 K CA -0.226 56.148 56.287 0.145 0.000 0.932 98 K CB 0.742 33.300 32.500 0.095 0.000 1.032 98 K HN 0.714 nan 8.250 nan 0.000 0.466 99 T N 3.036 117.683 114.554 0.155 0.000 2.744 99 T HA 0.226 4.582 4.350 0.009 0.000 0.291 99 T C -0.691 174.069 174.700 0.100 0.000 0.957 99 T CA -0.319 61.876 62.100 0.159 0.000 1.002 99 T CB 1.126 70.098 68.868 0.174 0.000 0.919 99 T HN 0.458 nan 8.240 nan 0.000 0.468 100 T N 4.354 118.961 114.554 0.088 0.000 2.841 100 T HA 0.367 4.722 4.350 0.009 0.000 0.285 100 T C -0.388 174.338 174.700 0.043 0.000 0.991 100 T CA -0.769 61.363 62.100 0.054 0.000 0.966 100 T CB 1.553 70.451 68.868 0.051 0.000 0.962 100 T HN 0.462 nan 8.240 nan 0.000 0.438 101 Q N 2.299 122.112 119.800 0.022 0.000 2.314 101 Q HA 0.668 5.013 4.340 0.009 0.000 0.259 101 Q C -0.246 175.767 176.000 0.023 0.000 0.951 101 Q CA -0.711 55.102 55.803 0.018 0.000 0.909 101 Q CB 1.483 30.208 28.738 -0.021 0.000 1.236 101 Q HN 0.638 nan 8.270 nan 0.000 0.444 102 V N -0.680 119.255 119.914 0.035 0.000 3.167 102 V HA 0.591 4.717 4.120 0.009 0.000 0.310 102 V C -0.850 175.263 176.094 0.032 0.000 1.207 102 V CA -1.140 61.179 62.300 0.031 0.000 1.059 102 V CB 2.390 34.234 31.823 0.036 0.000 1.079 102 V HN 0.669 nan 8.190 nan 0.000 0.446 103 E N 0.719 120.932 120.200 0.021 0.000 2.186 103 E HA 0.622 4.978 4.350 0.009 0.000 0.255 103 E C -1.113 175.482 176.600 -0.008 0.000 0.881 103 E CA -0.482 55.920 56.400 0.003 0.000 0.752 103 E CB 1.873 31.567 29.700 -0.008 0.000 1.176 103 E HN 0.625 nan 8.360 nan 0.000 0.421 104 K N 1.004 121.397 120.400 -0.013 0.000 2.509 104 K HA 0.406 4.732 4.320 0.009 0.000 0.266 104 K C -1.210 175.354 176.600 -0.059 0.000 0.987 104 K CA -1.005 55.286 56.287 0.007 0.000 0.868 104 K CB 1.595 34.143 32.500 0.080 0.000 1.421 104 K HN 0.387 nan 8.250 nan 0.000 0.444 105 H N 1.085 120.170 119.070 0.026 0.000 2.683 105 H HA 0.209 4.771 4.556 0.009 0.000 0.339 105 H C 0.004 175.329 175.328 -0.006 0.000 1.081 105 H CA -0.136 55.917 56.048 0.009 0.000 1.432 105 H CB 0.336 30.097 29.762 -0.001 0.000 1.462 105 H HN 0.365 nan 8.280 nan 0.000 0.557 106 I N 0.406 121.005 120.570 0.048 0.000 2.676 106 I HA 0.515 4.691 4.170 0.009 0.000 0.309 106 I C -0.654 175.356 176.117 -0.179 0.000 0.990 106 I CA -0.855 60.382 61.300 -0.104 0.000 1.168 106 I CB 1.570 39.464 38.000 -0.177 0.000 1.343 106 I HN 0.414 nan 8.210 nan 0.000 0.482 107 I N 5.506 125.861 120.570 -0.359 0.000 2.439 107 I HA 0.382 4.558 4.170 0.009 0.000 0.283 107 I C -0.328 175.540 176.117 -0.414 0.000 1.023 107 I CA -0.851 60.289 61.300 -0.267 0.000 1.100 107 I CB 1.778 39.683 38.000 -0.159 0.000 1.238 107 I HN 0.520 nan 8.210 nan 0.000 0.445 108 V N 2.699 122.470 119.914 -0.237 0.000 2.881 108 V HA 0.905 5.030 4.120 0.009 0.000 0.316 108 V C 0.239 176.368 176.094 0.057 0.000 1.070 108 V CA -0.751 61.443 62.300 -0.176 0.000 0.976 108 V CB 1.697 33.441 31.823 -0.130 0.000 1.038 108 V HN 0.707 nan 8.190 nan 0.000 0.446 109 A N 1.414 124.334 122.820 0.166 0.000 2.309 109 A HA 0.699 5.025 4.320 0.009 0.000 0.298 109 A C -0.090 177.593 177.584 0.166 0.000 1.165 109 A CA -0.305 51.855 52.037 0.206 0.000 0.821 109 A CB 0.357 19.479 19.000 0.203 0.000 1.102 109 A HN 1.074 nan 8.150 nan 0.000 0.500 110 c N 1.307 120.025 118.600 0.196 0.000 2.435 110 c HA 0.957 5.532 4.570 0.009 0.000 0.333 110 c C 0.863 174.996 174.090 0.073 0.000 1.202 110 c CA 0.164 56.543 56.329 0.084 0.000 1.830 110 c CB 1.074 43.555 42.510 -0.049 0.000 2.326 110 c HN 1.199 nan 8.230 nan 0.000 0.507 111 G N 0.356 109.175 108.800 0.031 0.000 2.682 111 G HA2 0.766 4.732 3.960 0.009 0.000 0.290 111 G HA3 0.766 4.732 3.960 0.009 0.000 0.290 111 G C -0.354 174.551 174.900 0.009 0.000 1.425 111 G CA 0.468 45.584 45.100 0.027 0.000 0.807 111 G HN 1.744 nan 8.290 nan 0.000 0.482 112 G N -0.425 108.380 108.800 0.008 0.000 2.698 112 G HA2 0.329 4.294 3.960 0.009 0.000 0.233 112 G HA3 0.329 4.294 3.960 0.009 0.000 0.233 112 G C -0.614 174.284 174.900 -0.004 0.000 1.352 112 G CA 0.424 45.525 45.100 0.003 0.000 0.879 112 G HN 1.451 nan 8.290 nan 0.000 0.567 113 K N 1.168 121.565 120.400 -0.005 0.000 2.637 113 K HA 0.619 4.944 4.320 0.009 0.000 0.248 113 K C -1.820 174.774 176.600 -0.009 0.000 0.971 113 K CA -1.326 54.956 56.287 -0.009 0.000 0.858 113 K CB 0.887 33.385 32.500 -0.005 0.000 1.170 113 K HN 0.708 nan 8.250 nan 0.000 0.443 114 P HA 0.136 nan 4.420 nan 0.000 0.271 114 P C -0.614 176.669 177.300 -0.027 0.000 1.233 114 P CA -0.488 62.599 63.100 -0.022 0.000 0.789 114 P CB 0.648 32.334 31.700 -0.024 0.000 0.951 115 S N 0.065 115.739 115.700 -0.043 0.000 2.448 115 S HA 0.414 4.889 4.470 0.009 0.000 0.279 115 S C -0.035 174.522 174.600 -0.073 0.000 1.195 115 S CA -0.625 57.540 58.200 -0.058 0.000 1.051 115 S CB -0.821 62.322 63.200 -0.093 0.000 0.948 115 S HN 0.383 nan 8.310 nan 0.000 0.493 116 V N 3.273 123.159 119.914 -0.047 0.000 3.102 116 V HA 0.790 4.916 4.120 0.009 0.000 0.312 116 V C -3.000 173.081 176.094 -0.021 0.000 1.135 116 V CA -3.052 59.224 62.300 -0.040 0.000 1.022 116 V CB 1.230 33.041 31.823 -0.020 0.000 1.056 116 V HN 0.538 nan 8.190 nan 0.000 0.436 117 P HA 0.275 nan 4.420 nan 0.000 0.267 117 P C 0.449 177.772 177.300 0.038 0.000 1.205 117 P CA 0.299 63.407 63.100 0.013 0.000 0.765 117 P CB 0.957 32.660 31.700 0.005 0.000 0.828 118 V N -0.194 119.761 119.914 0.069 0.000 3.485 118 V HA 0.369 4.495 4.120 0.009 0.000 0.280 118 V C 0.086 176.269 176.094 0.149 0.000 1.495 118 V CA 0.280 62.630 62.300 0.085 0.000 1.018 118 V CB -0.856 31.010 31.823 0.072 0.000 0.818 118 V HN 0.612 nan 8.190 nan 0.000 0.436 119 H N -0.417 118.673 119.070 0.035 0.000 3.038 119 H HA 0.613 5.173 4.556 0.008 0.000 0.362 119 H C -2.084 173.289 175.328 0.075 0.000 1.167 119 H CA -0.855 55.224 56.048 0.051 0.000 1.197 119 H CB 1.996 31.779 29.762 0.034 0.000 1.840 119 H HN 0.103 nan 8.280 nan 0.000 0.540 120 F N 3.954 123.528 119.950 -0.626 0.000 2.415 120 F HA 0.262 4.795 4.527 0.010 0.000 0.348 120 F C 0.301 175.612 175.800 -0.815 0.000 1.119 120 F CA -0.305 57.389 58.000 -0.511 0.000 1.069 120 F CB 1.445 40.258 39.000 -0.311 0.000 1.124 120 F HN 0.819 nan 8.300 nan 0.000 0.472 121 D N 3.218 123.284 120.400 -0.557 0.000 2.394 121 D HA 0.467 5.113 4.640 0.009 0.000 0.226 121 D C -0.446 175.858 176.300 0.007 0.000 0.990 121 D CA 0.924 54.815 54.000 -0.182 0.000 0.902 121 D CB 0.597 41.427 40.800 0.049 0.000 1.038 121 D HN 0.644 nan 8.370 nan 0.000 0.499 122 A N -0.992 121.794 122.820 -0.056 0.000 2.489 122 A HA 0.562 4.887 4.320 0.009 0.000 0.293 122 A C -1.454 176.185 177.584 0.091 0.000 1.004 122 A CA -0.348 51.749 52.037 0.101 0.000 0.626 122 A CB 0.565 19.592 19.000 0.045 0.000 1.345 122 A HN 0.162 nan 8.150 nan 0.000 0.447 123 S N -0.715 115.086 115.700 0.167 0.000 2.548 123 S HA 0.913 5.388 4.470 0.009 0.000 0.286 123 S C -0.280 174.381 174.600 0.102 0.000 1.098 123 S CA -0.068 58.219 58.200 0.146 0.000 0.930 123 S CB 1.280 64.613 63.200 0.221 0.000 1.070 123 S HN 2.184 nan 8.310 nan 0.000 0.480 124 V N 0.000 119.979 119.914 0.108 0.000 2.409 124 V HA 0.000 4.126 4.120 0.009 0.000 0.244 124 V CA 0.000 62.356 62.300 0.093 0.000 1.235 124 V CB 0.000 31.846 31.823 0.038 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556