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_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 0.000 176.608 176.600 0.013 0.000 0.988 1 K CA 0.000 56.294 56.287 0.012 0.000 0.838 1 K CB 0.000 32.507 32.500 0.012 0.000 1.064 2 E N 2.268 122.476 120.200 0.013 0.000 2.608 2 E HA -0.021 4.341 4.350 0.019 0.000 0.259 2 E C -0.154 176.459 176.600 0.021 0.000 0.951 2 E CA 0.347 56.756 56.400 0.015 0.000 0.945 2 E CB 0.542 30.249 29.700 0.013 0.000 0.916 2 E HN 0.533 nan 8.360 nan 0.000 0.477 3 S N 3.237 118.951 115.700 0.024 0.000 2.593 3 S HA 0.258 4.740 4.470 0.019 0.000 0.269 3 S C 1.140 175.765 174.600 0.043 0.000 1.334 3 S CA -0.212 58.005 58.200 0.028 0.000 1.015 3 S CB 1.687 64.902 63.200 0.025 0.000 0.912 3 S HN 0.651 nan 8.310 nan 0.000 0.541 4 A N 2.539 125.386 122.820 0.045 0.000 1.940 4 A HA 0.098 4.430 4.320 0.019 0.000 0.219 4 A C 2.414 180.060 177.584 0.103 0.000 1.176 4 A CA 1.892 53.970 52.037 0.069 0.000 0.631 4 A CB -1.679 17.352 19.000 0.051 0.000 0.814 4 A HN 1.394 nan 8.150 nan 0.000 0.446 5 A N -0.160 122.703 122.820 0.072 0.000 1.877 5 A HA 0.141 4.473 4.320 0.019 0.000 0.216 5 A C 2.519 180.183 177.584 0.134 0.000 1.186 5 A CA 2.180 54.268 52.037 0.084 0.000 0.620 5 A CB -1.032 17.989 19.000 0.035 0.000 0.822 5 A HN 1.078 nan 8.150 nan 0.000 0.443 6 A N -0.276 122.596 122.820 0.088 0.000 1.898 6 A HA -0.149 4.182 4.320 0.019 0.000 0.216 6 A C 2.131 179.759 177.584 0.074 0.000 1.181 6 A CA 1.992 54.071 52.037 0.071 0.000 0.620 6 A CB -0.454 18.568 19.000 0.037 0.000 0.819 6 A HN 0.574 nan 8.150 nan 0.000 0.442 7 K N -1.420 119.028 120.400 0.080 0.000 2.057 7 K HA -0.176 4.155 4.320 0.019 0.000 0.207 7 K C 1.804 178.453 176.600 0.082 0.000 1.049 7 K CA 1.722 58.044 56.287 0.058 0.000 0.931 7 K CB -0.363 32.175 32.500 0.063 0.000 0.714 7 K HN 0.388 nan 8.250 nan 0.000 0.440 8 F N 2.195 122.176 119.950 0.052 0.000 2.134 8 F HA -0.168 4.370 4.527 0.020 0.000 0.299 8 F C 1.823 177.675 175.800 0.088 0.000 1.097 8 F CA 1.789 59.868 58.000 0.132 0.000 1.264 8 F CB 0.010 39.082 39.000 0.120 0.000 1.001 8 F HN 0.150 nan 8.300 nan 0.000 0.479 9 E N -0.136 120.196 120.200 0.220 0.000 2.072 9 E HA -0.252 4.110 4.350 0.019 0.000 0.191 9 E C 2.322 178.888 176.600 -0.057 0.000 0.985 9 E CA 1.112 57.572 56.400 0.099 0.000 0.801 9 E CB -0.312 29.460 29.700 0.119 0.000 0.750 9 E HN 0.407 nan 8.360 nan 0.000 0.452 10 R N 1.094 121.554 120.500 -0.067 0.000 2.073 10 R HA -0.178 4.174 4.340 0.019 0.000 0.234 10 R C 2.158 178.329 176.300 -0.215 0.000 1.134 10 R CA 1.626 57.659 56.100 -0.111 0.000 0.952 10 R CB 0.047 30.298 30.300 -0.081 0.000 0.850 10 R HN 0.191 nan 8.270 nan 0.000 0.433 11 Q N -1.538 118.049 119.800 -0.355 0.000 2.245 11 Q HA -0.079 4.273 4.340 0.019 0.000 0.201 11 Q C 0.916 176.441 176.000 -0.791 0.000 0.955 11 Q CA 0.867 56.294 55.803 -0.627 0.000 0.870 11 Q CB 0.427 28.618 28.738 -0.911 0.000 0.945 11 Q HN 0.595 nan 8.270 nan 0.000 0.461 12 H N -2.196 116.622 119.070 -0.420 0.000 3.360 12 H HA 0.255 4.822 4.556 0.019 0.000 0.262 12 H C -0.008 175.118 175.328 -0.338 0.000 1.149 12 H CA -0.009 55.739 56.048 -0.499 0.000 1.181 12 H CB 0.963 30.122 29.762 -1.006 0.000 1.564 12 H HN 0.078 nan 8.280 nan 0.000 0.565 13 M N 1.396 120.906 119.600 -0.151 0.000 2.205 13 M HA 0.224 4.716 4.480 0.019 0.000 0.344 13 M C -0.548 175.733 176.300 -0.031 0.000 1.085 13 M CA -0.271 55.008 55.300 -0.035 0.000 1.001 13 M CB 1.674 34.296 32.600 0.036 0.000 1.626 13 M HN -0.046 nan 8.290 nan 0.000 0.442 14 D N 1.146 121.539 120.400 -0.011 0.000 2.621 14 D HA 0.335 4.986 4.640 0.019 0.000 0.274 14 D C 0.408 176.710 176.300 0.003 0.000 1.215 14 D CA 0.035 54.028 54.000 -0.011 0.000 0.810 14 D CB 0.814 41.602 40.800 -0.020 0.000 1.248 14 D HN 0.426 nan 8.370 nan 0.000 0.517 15 S N 0.074 115.781 115.700 0.011 0.000 2.348 15 S HA 0.222 4.704 4.470 0.019 0.000 0.221 15 S C 1.700 176.307 174.600 0.011 0.000 1.033 15 S CA 1.119 59.329 58.200 0.016 0.000 1.010 15 S CB -0.113 63.100 63.200 0.022 0.000 0.891 15 S HN 0.744 nan 8.310 nan 0.000 0.442 16 G N 1.687 110.492 108.800 0.008 0.000 4.240 16 G HA2 -0.181 3.791 3.960 0.019 0.000 0.254 16 G HA3 -0.181 3.791 3.960 0.019 0.000 0.254 16 G C -0.200 174.704 174.900 0.005 0.000 1.712 16 G CA 0.054 45.156 45.100 0.005 0.000 1.374 16 G HN 0.465 nan 8.290 nan 0.000 0.631 17 N N -0.240 118.462 118.700 0.004 0.000 2.934 17 N HA 0.623 5.374 4.740 0.019 0.000 0.253 17 N C -0.902 174.610 175.510 0.003 0.000 1.466 17 N CA 0.251 53.304 53.050 0.005 0.000 0.858 17 N CB 1.852 40.340 38.487 0.002 0.000 1.459 17 N HN 1.134 nan 8.380 nan 0.000 0.532 18 S N -0.968 114.735 115.700 0.004 0.000 2.599 18 S HA 0.585 5.067 4.470 0.019 0.000 0.294 18 S C -2.263 172.338 174.600 0.001 0.000 1.094 18 S CA -1.063 57.139 58.200 0.002 0.000 0.931 18 S CB 2.435 65.637 63.200 0.003 0.000 1.093 18 S HN 0.223 nan 8.310 nan 0.000 0.488 19 P HA -0.047 nan 4.420 nan 0.000 0.219 19 P C 1.349 178.648 177.300 -0.001 0.000 1.146 19 P CA 1.286 64.383 63.100 -0.004 0.000 0.808 19 P CB -0.085 31.611 31.700 -0.006 0.000 0.779 20 S N -2.287 113.413 115.700 -0.000 0.000 2.607 20 S HA 0.051 4.532 4.470 0.019 0.000 0.224 20 S C 1.093 175.694 174.600 0.002 0.000 0.969 20 S CA -0.263 57.937 58.200 -0.001 0.000 0.927 20 S CB -0.858 62.341 63.200 -0.002 0.000 0.772 20 S HN 0.040 nan 8.310 nan 0.000 0.533 21 S N 0.688 116.392 115.700 0.007 0.000 2.572 21 S HA 0.319 4.801 4.470 0.019 0.000 0.279 21 S C 0.921 175.531 174.600 0.017 0.000 1.341 21 S CA -0.389 57.819 58.200 0.014 0.000 1.043 21 S CB 0.785 63.998 63.200 0.020 0.000 0.887 21 S HN 0.438 nan 8.310 nan 0.000 0.516 22 S N 2.104 117.814 115.700 0.016 0.000 2.502 22 S HA 0.020 4.501 4.470 0.019 0.000 0.215 22 S C 1.720 176.348 174.600 0.045 0.000 1.009 22 S CA 0.366 58.574 58.200 0.014 0.000 0.908 22 S CB 0.222 63.415 63.200 -0.012 0.000 0.801 22 S HN 0.864 nan 8.310 nan 0.000 0.505 23 S N 1.373 117.104 115.700 0.051 0.000 2.548 23 S HA 0.155 4.637 4.470 0.019 0.000 0.215 23 S C 1.146 175.802 174.600 0.094 0.000 0.976 23 S CA 0.118 58.360 58.200 0.070 0.000 0.908 23 S CB -0.298 62.933 63.200 0.051 0.000 0.781 23 S HN 0.306 nan 8.310 nan 0.000 0.519 24 N N 0.654 119.404 118.700 0.084 0.000 2.398 24 N HA 0.081 4.833 4.740 0.019 0.000 0.188 24 N C 0.934 176.488 175.510 0.073 0.000 1.122 24 N CA -0.101 52.991 53.050 0.070 0.000 0.866 24 N CB -0.575 37.934 38.487 0.037 0.000 0.970 24 N HN 0.555 nan 8.380 nan 0.000 0.462 25 Y N 0.325 120.614 120.300 -0.018 0.000 2.081 25 Y HA -0.343 4.219 4.550 0.020 0.000 0.280 25 Y C 2.200 178.059 175.900 -0.067 0.000 1.163 25 Y CA 1.933 59.999 58.100 -0.057 0.000 1.135 25 Y CB -0.668 37.755 38.460 -0.061 0.000 0.970 25 Y HN 0.144 nan 8.280 nan 0.000 0.498 26 c N 0.943 119.575 118.600 0.054 0.000 2.425 26 c HA -0.181 4.401 4.570 0.019 0.000 0.277 26 c C 2.514 176.524 174.090 -0.133 0.000 1.280 26 c CA 1.212 57.500 56.329 -0.068 0.000 1.744 26 c CB -1.420 41.163 42.510 0.122 0.000 1.989 26 c HN 0.650 nan 8.230 nan 0.000 0.491 27 N N 1.180 119.899 118.700 0.031 0.000 2.094 27 N HA -0.092 4.659 4.740 0.019 0.000 0.191 27 N C 1.603 177.090 175.510 -0.039 0.000 1.023 27 N CA 1.324 54.425 53.050 0.086 0.000 0.857 27 N CB -0.531 38.012 38.487 0.092 0.000 1.013 27 N HN 0.510 nan 8.380 nan 0.000 0.426 28 L N -0.291 120.852 121.223 -0.135 0.000 2.095 28 L HA 0.029 4.381 4.340 0.019 0.000 0.204 28 L C 2.247 178.954 176.870 -0.271 0.000 1.080 28 L CA 0.633 55.368 54.840 -0.176 0.000 0.759 28 L CB -0.248 41.705 42.059 -0.176 0.000 0.914 28 L HN 0.120 nan 8.230 nan 0.000 0.439 29 M N -0.710 118.600 119.600 -0.484 0.000 2.200 29 M HA -0.114 4.378 4.480 0.019 0.000 0.265 29 M C 2.342 178.470 176.300 -0.288 0.000 1.066 29 M CA 1.563 56.497 55.300 -0.611 0.000 1.127 29 M CB -0.522 31.280 32.600 -1.330 0.000 1.379 29 M HN 0.210 nan 8.290 nan 0.000 0.420 30 M N -1.074 118.403 119.600 -0.205 0.000 2.159 30 M HA -0.219 4.272 4.480 0.019 0.000 0.263 30 M C 2.574 178.852 176.300 -0.035 0.000 1.063 30 M CA 1.281 56.518 55.300 -0.105 0.000 1.110 30 M CB -1.841 30.520 32.600 -0.397 0.000 1.374 30 M HN 0.471 nan 8.290 nan 0.000 0.411 31 C N -0.064 119.209 119.300 -0.045 0.000 2.462 31 C HA -0.171 4.301 4.460 0.019 0.000 0.278 31 C C 3.248 178.216 174.990 -0.036 0.000 1.253 31 C CA 1.269 60.277 59.018 -0.016 0.000 1.713 31 C CB -1.240 26.486 27.740 -0.023 0.000 2.049 31 C HN 0.736 nan 8.230 nan 0.000 0.477 32 C N 1.953 121.204 119.300 -0.081 0.000 2.401 32 C HA -0.047 4.424 4.460 0.019 0.000 0.276 32 C C 2.587 177.553 174.990 -0.041 0.000 1.233 32 C CA 1.194 60.164 59.018 -0.079 0.000 1.753 32 C CB -1.480 26.179 27.740 -0.135 0.000 2.029 32 C HN 0.668 nan 8.230 nan 0.000 0.478 33 R N 0.535 121.024 120.500 -0.019 0.000 2.391 33 R HA 0.139 4.490 4.340 0.019 0.000 0.249 33 R C 0.571 176.893 176.300 0.037 0.000 0.957 33 R CA 0.061 56.181 56.100 0.034 0.000 1.093 33 R CB -0.684 29.692 30.300 0.126 0.000 1.156 33 R HN 0.689 nan 8.270 nan 0.000 0.526 34 K N -0.154 120.261 120.400 0.024 0.000 3.117 34 K HA -0.173 4.159 4.320 0.019 0.000 0.269 34 K C 0.325 176.950 176.600 0.041 0.000 1.098 34 K CA 0.781 57.087 56.287 0.032 0.000 0.785 34 K CB -1.394 31.121 32.500 0.026 0.000 1.242 34 K HN 0.185 nan 8.250 nan 0.000 0.491 35 M N -0.004 119.624 119.600 0.045 0.000 2.404 35 M HA 0.002 4.494 4.480 0.019 0.000 0.271 35 M C 1.096 177.459 176.300 0.104 0.000 1.128 35 M CA 0.577 55.906 55.300 0.049 0.000 0.982 35 M CB 0.565 33.168 32.600 0.006 0.000 1.445 35 M HN 0.293 nan 8.290 nan 0.000 0.495 36 T N -3.486 111.145 114.554 0.129 0.000 3.145 36 T HA 0.281 4.643 4.350 0.019 0.000 0.281 36 T C 0.239 175.099 174.700 0.266 0.000 1.003 36 T CA -0.475 61.751 62.100 0.210 0.000 0.901 36 T CB 0.178 69.168 68.868 0.204 0.000 1.112 36 T HN 0.251 nan 8.240 nan 0.000 0.535 37 Q N 0.704 120.614 119.800 0.183 0.000 2.241 37 Q HA 0.542 4.893 4.340 0.019 0.000 0.254 37 Q C 1.168 177.232 176.000 0.107 0.000 0.917 37 Q CA -0.162 55.756 55.803 0.192 0.000 0.919 37 Q CB 1.544 30.347 28.738 0.108 0.000 1.237 37 Q HN 0.404 nan 8.270 nan 0.000 0.434 38 G N 2.918 111.769 108.800 0.084 0.000 2.990 38 G HA2 -0.371 3.601 3.960 0.019 0.000 0.225 38 G HA3 -0.371 3.601 3.960 0.019 0.000 0.225 38 G C 0.095 174.544 174.900 -0.752 0.000 1.304 38 G CA 0.901 45.874 45.100 -0.211 0.000 0.816 38 G HN 0.699 nan 8.290 nan 0.000 0.528 39 K N -1.108 119.002 120.400 -0.482 0.000 2.578 39 K HA 0.640 4.971 4.320 0.019 0.000 0.287 39 K C -0.793 175.807 176.600 -0.001 0.000 1.010 39 K CA -0.528 55.473 56.287 -0.477 0.000 0.889 39 K CB 0.764 33.088 32.500 -0.293 0.000 1.514 39 K HN 0.395 nan 8.250 nan 0.000 0.424 40 c N 1.739 120.406 118.600 0.111 0.000 2.482 40 c HA 0.299 4.880 4.570 0.019 0.000 0.378 40 c C 0.230 174.409 174.090 0.148 0.000 1.284 40 c CA -0.503 55.941 56.329 0.192 0.000 1.826 40 c CB -0.522 42.062 42.510 0.125 0.000 2.473 40 c HN 0.802 nan 8.230 nan 0.000 0.562 41 K N 5.623 126.136 120.400 0.187 0.000 2.436 41 K HA 0.055 4.387 4.320 0.019 0.000 0.282 41 K C -1.139 175.589 176.600 0.214 0.000 1.044 41 K CA -0.700 55.669 56.287 0.136 0.000 1.028 41 K CB 0.799 33.345 32.500 0.076 0.000 0.919 41 K HN 0.430 nan 8.250 nan 0.000 0.474 42 P HA -0.088 nan 4.420 nan 0.000 0.217 42 P C -0.295 177.110 177.300 0.174 0.000 1.151 42 P CA 0.620 63.796 63.100 0.127 0.000 0.828 42 P CB 0.317 32.053 31.700 0.060 0.000 0.788 43 V N -0.079 119.900 119.914 0.109 0.000 2.668 43 V HA 0.472 4.604 4.120 0.019 0.000 0.304 43 V C -0.824 175.238 176.094 -0.053 0.000 1.071 43 V CA -0.571 61.763 62.300 0.056 0.000 0.894 43 V CB 1.788 33.632 31.823 0.036 0.000 1.008 43 V HN 0.011 nan 8.190 nan 0.000 0.425 44 N N 1.521 120.131 118.700 -0.151 0.000 2.367 44 N HA 0.627 5.379 4.740 0.019 0.000 0.278 44 N C -1.210 173.992 175.510 -0.514 0.000 1.117 44 N CA -0.264 52.563 53.050 -0.373 0.000 0.867 44 N CB 2.461 40.677 38.487 -0.451 0.000 1.649 44 N HN 0.608 nan 8.380 nan 0.000 0.479 45 T N 2.458 116.549 114.554 -0.772 0.000 2.797 45 T HA 0.516 4.878 4.350 0.019 0.000 0.279 45 T C -1.007 173.145 174.700 -0.914 0.000 0.991 45 T CA -0.182 61.438 62.100 -0.800 0.000 0.979 45 T CB 0.207 68.372 68.868 -1.172 0.000 0.943 45 T HN 0.246 nan 8.240 nan 0.000 0.444 46 F N 1.645 121.400 119.950 -0.324 0.000 2.443 46 F HA 0.593 5.131 4.527 0.018 0.000 0.335 46 F C 0.124 175.626 175.800 -0.496 0.000 1.104 46 F CA -0.998 56.824 58.000 -0.296 0.000 1.013 46 F CB 1.366 40.323 39.000 -0.071 0.000 1.136 46 F HN 0.175 nan 8.300 nan 0.000 0.470 47 V N 3.440 123.210 119.914 -0.240 0.000 2.435 47 V HA 0.245 4.376 4.120 0.019 0.000 0.290 47 V C 0.214 176.113 176.094 -0.325 0.000 1.030 47 V CA -0.621 61.514 62.300 -0.275 0.000 0.881 47 V CB 1.359 33.162 31.823 -0.033 0.000 0.983 47 V HN 0.767 nan 8.190 nan 0.000 0.445 48 H N 1.033 120.136 119.070 0.056 0.000 2.652 48 H HA 0.294 4.860 4.556 0.018 0.000 0.274 48 H C 0.565 175.905 175.328 0.020 0.000 1.021 48 H CA -0.268 55.796 56.048 0.027 0.000 1.187 48 H CB 0.679 30.432 29.762 -0.015 0.000 1.505 48 H HN 0.580 nan 8.280 nan 0.000 0.530 49 E N 1.673 121.925 120.200 0.086 0.000 2.391 49 E HA 0.054 4.415 4.350 0.019 0.000 0.255 49 E C 0.740 177.372 176.600 0.053 0.000 1.187 49 E CA -0.135 56.301 56.400 0.060 0.000 0.941 49 E CB 0.818 30.543 29.700 0.040 0.000 1.010 49 E HN 0.254 nan 8.360 nan 0.000 0.458 50 S N 0.218 115.942 115.700 0.040 0.000 2.573 50 S HA -0.034 4.448 4.470 0.019 0.000 0.277 50 S C 1.178 175.797 174.600 0.032 0.000 1.346 50 S CA -0.593 57.627 58.200 0.034 0.000 1.034 50 S CB 0.540 63.754 63.200 0.024 0.000 0.879 50 S HN 0.496 nan 8.310 nan 0.000 0.528 51 L N 2.342 123.583 121.223 0.031 0.000 2.079 51 L HA 0.003 4.355 4.340 0.019 0.000 0.210 51 L C 2.580 179.461 176.870 0.019 0.000 1.081 51 L CA 2.377 57.233 54.840 0.028 0.000 0.752 51 L CB -1.532 40.543 42.059 0.026 0.000 0.896 51 L HN 0.956 nan 8.230 nan 0.000 0.433 52 A N -0.819 122.010 122.820 0.014 0.000 1.902 52 A HA -0.239 4.092 4.320 0.019 0.000 0.217 52 A C 2.012 179.600 177.584 0.006 0.000 1.181 52 A CA 1.942 53.984 52.037 0.007 0.000 0.623 52 A CB -0.891 18.113 19.000 0.006 0.000 0.818 52 A HN 0.514 nan 8.150 nan 0.000 0.443 53 D N -0.378 120.029 120.400 0.012 0.000 2.123 53 D HA -0.105 4.546 4.640 0.019 0.000 0.196 53 D C 2.044 178.353 176.300 0.014 0.000 0.992 53 D CA 1.471 55.479 54.000 0.013 0.000 0.833 53 D CB -0.350 40.461 40.800 0.018 0.000 0.954 53 D HN 0.231 nan 8.370 nan 0.000 0.455 54 V N 0.734 120.661 119.914 0.021 0.000 2.358 54 V HA -0.196 3.935 4.120 0.019 0.000 0.246 54 V C 2.240 178.340 176.094 0.009 0.000 1.047 54 V CA 1.409 63.725 62.300 0.026 0.000 1.035 54 V CB -0.355 31.494 31.823 0.043 0.000 0.658 54 V HN 0.158 nan 8.190 nan 0.000 0.452 55 K N 0.626 121.027 120.400 0.002 0.000 2.103 55 K HA -0.132 4.200 4.320 0.019 0.000 0.207 55 K C 2.247 178.823 176.600 -0.041 0.000 1.048 55 K CA 1.443 57.719 56.287 -0.018 0.000 0.930 55 K CB -0.444 32.048 32.500 -0.014 0.000 0.716 55 K HN 0.473 nan 8.250 nan 0.000 0.444 56 A N 1.020 123.823 122.820 -0.028 0.000 2.070 56 A HA -0.113 4.219 4.320 0.019 0.000 0.220 56 A C 2.229 179.783 177.584 -0.050 0.000 1.159 56 A CA 1.199 53.214 52.037 -0.037 0.000 0.656 56 A CB -0.551 18.439 19.000 -0.016 0.000 0.800 56 A HN 0.083 nan 8.150 nan 0.000 0.453 57 V N -0.924 118.969 119.914 -0.035 0.000 2.594 57 V HA -0.316 3.816 4.120 0.019 0.000 0.253 57 V C 2.370 178.399 176.094 -0.108 0.000 1.069 57 V CA 1.849 64.136 62.300 -0.020 0.000 1.082 57 V CB -1.209 30.623 31.823 0.016 0.000 0.680 57 V HN 0.719 nan 8.190 nan 0.000 0.469 58 c N 0.666 119.134 118.600 -0.221 0.000 2.449 58 c HA -0.038 4.544 4.570 0.019 0.000 0.283 58 c C 2.629 176.308 174.090 -0.686 0.000 1.453 58 c CA 1.100 57.090 56.329 -0.564 0.000 1.779 58 c CB -1.387 40.904 42.510 -0.363 0.000 1.779 58 c HN 0.732 nan 8.230 nan 0.000 0.546 59 S N -1.293 114.219 115.700 -0.313 0.000 2.568 59 S HA 0.211 4.693 4.470 0.019 0.000 0.232 59 S C 0.390 174.950 174.600 -0.067 0.000 0.975 59 S CA -0.310 57.777 58.200 -0.189 0.000 0.949 59 S CB 0.021 63.155 63.200 -0.109 0.000 0.829 59 S HN 0.711 nan 8.310 nan 0.000 0.479 60 Q N 1.183 120.970 119.800 -0.023 0.000 2.997 60 Q HA 0.406 4.757 4.340 0.019 0.000 0.195 60 Q C -0.468 175.638 176.000 0.177 0.000 1.138 60 Q CA -0.898 54.948 55.803 0.071 0.000 0.552 60 Q CB 0.337 29.110 28.738 0.059 0.000 4.881 60 Q HN 0.215 nan 8.270 nan 0.000 0.330 61 K N 2.098 122.583 120.400 0.141 0.000 2.378 61 K HA 0.020 4.352 4.320 0.019 0.000 0.288 61 K C -0.629 176.025 176.600 0.090 0.000 1.057 61 K CA -0.034 56.311 56.287 0.097 0.000 0.971 61 K CB 0.404 32.920 32.500 0.026 0.000 0.975 61 K HN 0.149 nan 8.250 nan 0.000 0.475 62 K N 3.784 124.200 120.400 0.028 0.000 2.447 62 K HA 0.044 4.376 4.320 0.019 0.000 0.281 62 K C -0.246 176.240 176.600 -0.191 0.000 1.031 62 K CA 0.057 56.208 56.287 -0.227 0.000 1.019 62 K CB 0.457 32.850 32.500 -0.179 0.000 0.918 62 K HN 0.505 nan 8.250 nan 0.000 0.476 63 V N -0.334 119.428 119.914 -0.253 0.000 3.160 63 V HA 0.507 4.639 4.120 0.019 0.000 0.310 63 V C 0.023 176.017 176.094 -0.168 0.000 1.181 63 V CA -1.152 61.051 62.300 -0.162 0.000 1.047 63 V CB 1.402 33.155 31.823 -0.117 0.000 1.068 63 V HN 0.761 nan 8.190 nan 0.000 0.441 64 T N -0.492 113.994 114.554 -0.114 0.000 2.888 64 T HA 0.336 4.698 4.350 0.019 0.000 0.301 64 T C 0.227 174.874 174.700 -0.088 0.000 1.001 64 T CA -0.199 61.844 62.100 -0.095 0.000 1.147 64 T CB -0.161 68.667 68.868 -0.067 0.000 0.931 64 T HN 0.955 nan 8.240 nan 0.000 0.541 65 c N 4.422 122.972 118.600 -0.083 0.000 2.605 65 c HA 0.273 4.855 4.570 0.019 0.000 0.404 65 c C 2.217 176.284 174.090 -0.039 0.000 1.284 65 c CA -0.805 55.489 56.329 -0.060 0.000 2.199 65 c CB 0.225 42.702 42.510 -0.056 0.000 2.647 65 c HN 0.988 nan 8.230 nan 0.000 0.604 66 K N 2.060 122.448 120.400 -0.019 0.000 2.152 66 K HA -0.151 4.180 4.320 0.019 0.000 0.206 66 K C 1.402 177.997 176.600 -0.009 0.000 1.048 66 K CA 1.595 57.879 56.287 -0.005 0.000 0.933 66 K CB -0.146 32.365 32.500 0.018 0.000 0.721 66 K HN 0.796 nan 8.250 nan 0.000 0.447 67 N N -0.359 118.331 118.700 -0.017 0.000 2.383 67 N HA -0.017 4.735 4.740 0.019 0.000 0.192 67 N C 0.956 176.443 175.510 -0.038 0.000 1.141 67 N CA 0.961 53.992 53.050 -0.030 0.000 0.851 67 N CB 0.449 38.902 38.487 -0.055 0.000 0.976 67 N HN 0.234 nan 8.380 nan 0.000 0.465 68 G N -0.505 108.273 108.800 -0.038 0.000 2.179 68 G HA2 -0.328 3.644 3.960 0.019 0.000 0.260 68 G HA3 -0.328 3.644 3.960 0.019 0.000 0.260 68 G C -0.053 174.819 174.900 -0.046 0.000 0.977 68 G CA 0.366 45.443 45.100 -0.039 0.000 0.641 68 G HN 0.519 nan 8.290 nan 0.000 0.533 69 Q N -0.051 119.718 119.800 -0.052 0.000 2.535 69 Q HA 0.453 4.805 4.340 0.019 0.000 0.228 69 Q C 1.198 177.159 176.000 -0.064 0.000 1.062 69 Q CA 0.928 56.699 55.803 -0.053 0.000 0.967 69 Q CB 0.349 29.054 28.738 -0.056 0.000 1.273 69 Q HN 0.508 nan 8.270 nan 0.000 0.554 70 T N -1.941 112.575 114.554 -0.063 0.000 3.293 70 T HA 0.141 4.503 4.350 0.019 0.000 0.276 70 T C 0.052 174.686 174.700 -0.110 0.000 1.003 70 T CA -0.592 61.455 62.100 -0.088 0.000 0.916 70 T CB -0.301 68.527 68.868 -0.066 0.000 1.134 70 T HN 0.599 nan 8.240 nan 0.000 0.530 71 N N -0.105 118.538 118.700 -0.094 0.000 2.351 71 N HA 0.189 4.941 4.740 0.019 0.000 0.254 71 N C -0.526 174.941 175.510 -0.072 0.000 1.241 71 N CA -0.451 52.577 53.050 -0.037 0.000 0.883 71 N CB -0.588 37.935 38.487 0.060 0.000 1.202 71 N HN 0.299 nan 8.380 nan 0.000 0.512 72 c N 0.693 119.127 118.600 -0.276 0.000 2.366 72 c HA 0.624 5.205 4.570 0.019 0.000 0.345 72 c C -0.756 173.005 174.090 -0.548 0.000 1.209 72 c CA -0.320 55.874 56.329 -0.224 0.000 2.050 72 c CB -0.489 41.937 42.510 -0.139 0.000 2.359 72 c HN 0.399 nan 8.230 nan 0.000 0.527 73 Y N 0.520 120.791 120.300 -0.048 0.000 2.470 73 Y HA 0.472 5.033 4.550 0.019 0.000 0.341 73 Y C -0.080 175.786 175.900 -0.056 0.000 1.021 73 Y CA -0.508 57.566 58.100 -0.043 0.000 1.025 73 Y CB 1.201 39.643 38.460 -0.030 0.000 1.266 73 Y HN 0.617 nan 8.280 nan 0.000 0.448 74 Q N 1.872 121.724 119.800 0.087 0.000 2.256 74 Q HA 0.522 4.873 4.340 0.019 0.000 0.257 74 Q C -0.504 175.544 176.000 0.080 0.000 0.936 74 Q CA -0.856 54.971 55.803 0.038 0.000 0.903 74 Q CB 1.299 30.028 28.738 -0.016 0.000 1.263 74 Q HN 0.807 nan 8.270 nan 0.000 0.440 75 S N 2.292 118.052 115.700 0.099 0.000 2.562 75 S HA 0.041 4.522 4.470 0.019 0.000 0.281 75 S C 0.532 175.255 174.600 0.205 0.000 1.333 75 S CA -0.239 58.038 58.200 0.127 0.000 1.052 75 S CB 0.994 64.258 63.200 0.107 0.000 0.884 75 S HN 0.764 nan 8.310 nan 0.000 0.506 76 K N 1.791 122.278 120.400 0.145 0.000 2.211 76 K HA 0.133 4.465 4.320 0.019 0.000 0.203 76 K C 0.349 177.096 176.600 0.245 0.000 1.050 76 K CA 0.697 57.073 56.287 0.148 0.000 0.945 76 K CB -0.314 32.235 32.500 0.082 0.000 0.732 76 K HN 0.420 nan 8.250 nan 0.000 0.451 77 S N 0.100 115.901 115.700 0.168 0.000 2.638 77 S HA 0.383 4.864 4.470 0.019 0.000 0.302 77 S C -0.723 173.691 174.600 -0.311 0.000 1.096 77 S CA -0.730 57.478 58.200 0.014 0.000 0.953 77 S CB 1.604 64.801 63.200 -0.006 0.000 1.107 77 S HN 0.440 nan 8.310 nan 0.000 0.503 78 T N 0.118 114.314 114.554 -0.596 0.000 2.903 78 T HA 0.468 4.829 4.350 0.019 0.000 0.314 78 T C -0.143 174.447 174.700 -0.185 0.000 1.078 78 T CA -0.158 61.642 62.100 -0.500 0.000 1.114 78 T CB -0.149 68.504 68.868 -0.360 0.000 0.987 78 T HN 0.475 nan 8.240 nan 0.000 0.548 79 M N 1.294 120.833 119.600 -0.101 0.000 2.591 79 M HA 0.395 4.886 4.480 0.019 0.000 0.306 79 M C -0.004 176.298 176.300 0.004 0.000 1.190 79 M CA -0.907 54.378 55.300 -0.024 0.000 0.889 79 M CB 2.694 35.301 32.600 0.012 0.000 1.728 79 M HN 0.586 nan 8.290 nan 0.000 0.458 80 R N 2.849 123.368 120.500 0.032 0.000 2.288 80 R HA 0.472 4.823 4.340 0.019 0.000 0.330 80 R C -0.497 175.861 176.300 0.097 0.000 1.069 80 R CA 0.118 56.265 56.100 0.078 0.000 0.941 80 R CB -0.232 30.128 30.300 0.100 0.000 0.998 80 R HN 0.597 nan 8.270 nan 0.000 0.452 81 I N -1.908 118.709 120.570 0.080 0.000 3.042 81 I HA 0.597 4.778 4.170 0.019 0.000 0.310 81 I C -0.865 175.290 176.117 0.064 0.000 1.117 81 I CA -0.846 60.440 61.300 -0.023 0.000 1.003 81 I CB 2.951 40.940 38.000 -0.018 0.000 1.228 81 I HN 0.206 nan 8.210 nan 0.000 0.443 82 T N 1.880 116.459 114.554 0.041 0.000 2.840 82 T HA 0.355 4.717 4.350 0.019 0.000 0.287 82 T C -1.083 173.671 174.700 0.090 0.000 0.991 82 T CA -0.349 61.834 62.100 0.139 0.000 0.964 82 T CB 1.157 70.184 68.868 0.264 0.000 0.954 82 T HN 0.494 nan 8.240 nan 0.000 0.438 83 D N 1.854 122.291 120.400 0.062 0.000 2.225 83 D HA 0.352 5.003 4.640 0.019 0.000 0.248 83 D C -0.436 175.920 176.300 0.093 0.000 1.096 83 D CA -0.284 53.731 54.000 0.026 0.000 0.863 83 D CB 0.988 41.804 40.800 0.026 0.000 1.156 83 D HN 0.485 nan 8.370 nan 0.000 0.450 84 c N 3.641 122.278 118.600 0.063 0.000 2.281 84 c HA 0.485 5.067 4.570 0.019 0.000 0.323 84 c C 0.411 174.619 174.090 0.197 0.000 1.270 84 c CA -0.813 55.586 56.329 0.115 0.000 1.559 84 c CB -0.065 42.422 42.510 -0.037 0.000 2.239 84 c HN 0.317 nan 8.230 nan 0.000 0.488 85 R N 1.922 122.604 120.500 0.304 0.000 2.476 85 R HA 0.330 4.681 4.340 0.019 0.000 0.305 85 R C -0.376 176.065 176.300 0.235 0.000 0.965 85 R CA -0.466 55.785 56.100 0.251 0.000 0.867 85 R CB 1.949 32.325 30.300 0.126 0.000 1.176 85 R HN 0.807 nan 8.270 nan 0.000 0.447 86 E N 2.433 122.688 120.200 0.092 0.000 2.465 86 E HA -0.028 4.334 4.350 0.019 0.000 0.260 86 E C -0.144 176.378 176.600 -0.130 0.000 0.980 86 E CA 0.031 56.261 56.400 -0.284 0.000 0.927 86 E CB 0.752 30.290 29.700 -0.271 0.000 0.934 86 E HN 0.531 nan 8.360 nan 0.000 0.459 87 T N 1.249 115.711 114.554 -0.153 0.000 2.828 87 T HA 0.266 4.628 4.350 0.019 0.000 0.290 87 T C 1.299 175.962 174.700 -0.063 0.000 1.019 87 T CA -0.367 61.692 62.100 -0.069 0.000 1.031 87 T CB 1.520 70.357 68.868 -0.052 0.000 1.001 87 T HN 0.513 nan 8.240 nan 0.000 0.531 88 G N 0.333 109.114 108.800 -0.033 0.000 2.443 88 G HA2 -0.125 3.846 3.960 0.019 0.000 0.219 88 G HA3 -0.125 3.846 3.960 0.019 0.000 0.219 88 G C 1.597 176.481 174.900 -0.027 0.000 1.131 88 G CA 0.603 45.688 45.100 -0.025 0.000 0.775 88 G HN 0.739 nan 8.290 nan 0.000 0.547 89 S N 0.233 115.915 115.700 -0.030 0.000 2.406 89 S HA 0.043 4.524 4.470 0.019 0.000 0.228 89 S C 1.557 176.133 174.600 -0.039 0.000 1.020 89 S CA 0.441 58.624 58.200 -0.027 0.000 0.965 89 S CB -0.132 63.054 63.200 -0.022 0.000 0.798 89 S HN 0.359 nan 8.310 nan 0.000 0.488 90 S N 2.296 117.956 115.700 -0.066 0.000 2.575 90 S HA 0.119 4.600 4.470 0.019 0.000 0.295 90 S C -0.320 174.250 174.600 -0.051 0.000 1.267 90 S CA 0.093 58.239 58.200 -0.090 0.000 1.074 90 S CB 0.023 63.112 63.200 -0.185 0.000 0.829 90 S HN 0.102 nan 8.310 nan 0.000 0.497 91 K N 4.274 124.657 120.400 -0.029 0.000 2.541 91 K HA 0.176 4.507 4.320 0.019 0.000 0.250 91 K C -1.279 175.343 176.600 0.037 0.000 0.950 91 K CA -0.708 55.587 56.287 0.013 0.000 0.805 91 K CB 1.156 33.661 32.500 0.008 0.000 1.166 91 K HN 0.791 nan 8.250 nan 0.000 0.430 92 Y N 5.661 125.944 120.300 -0.028 0.000 2.712 92 Y HA 0.015 4.576 4.550 0.019 0.000 0.333 92 Y C -1.107 174.789 175.900 -0.006 0.000 1.225 92 Y CA -0.381 57.711 58.100 -0.013 0.000 1.499 92 Y CB 0.812 39.269 38.460 -0.005 0.000 1.288 92 Y HN 0.478 nan 8.280 nan 0.000 0.575 93 P HA 0.062 nan 4.420 nan 0.000 0.255 93 P C -0.952 176.108 177.300 -0.401 0.000 1.248 93 P CA 0.480 62.901 63.100 -1.131 0.000 0.807 93 P CB 0.053 31.150 31.700 -1.005 0.000 1.150 94 N N 0.225 118.800 118.700 -0.209 0.000 3.050 94 N HA 0.104 4.856 4.740 0.019 0.000 0.289 94 N C -0.511 174.963 175.510 -0.060 0.000 1.209 94 N CA -0.211 52.778 53.050 -0.102 0.000 1.154 94 N CB -0.587 37.855 38.487 -0.075 0.000 1.444 94 N HN 0.069 nan 8.380 nan 0.000 0.529 95 c N 1.999 120.584 118.600 -0.024 0.000 2.619 95 c HA 0.433 5.015 4.570 0.019 0.000 0.389 95 c C 1.124 175.174 174.090 -0.067 0.000 1.314 95 c CA -0.914 55.399 56.329 -0.026 0.000 1.678 95 c CB -1.916 40.682 42.510 0.148 0.000 2.398 95 c HN 0.571 nan 8.230 nan 0.000 0.582 96 A N 4.281 126.968 122.820 -0.221 0.000 2.317 96 A HA 0.814 5.146 4.320 0.019 0.000 0.327 96 A C -1.091 176.256 177.584 -0.394 0.000 1.178 96 A CA -0.304 51.638 52.037 -0.158 0.000 0.817 96 A CB 0.552 19.500 19.000 -0.087 0.000 1.189 96 A HN 0.802 nan 8.150 nan 0.000 0.489 97 Y N 0.639 120.959 120.300 0.033 0.000 2.499 97 Y HA 0.474 5.034 4.550 0.017 0.000 0.347 97 Y C 0.341 176.270 175.900 0.049 0.000 0.987 97 Y CA -0.662 57.465 58.100 0.045 0.000 1.044 97 Y CB 2.067 40.563 38.460 0.060 0.000 1.245 97 Y HN 0.674 nan 8.280 nan 0.000 0.461 98 K N 1.316 121.837 120.400 0.200 0.000 2.172 98 K HA 0.425 4.756 4.320 0.019 0.000 0.276 98 K C -1.003 175.705 176.600 0.180 0.000 1.013 98 K CA -0.245 56.132 56.287 0.150 0.000 0.913 98 K CB 0.846 33.406 32.500 0.099 0.000 1.055 98 K HN 0.732 nan 8.250 nan 0.000 0.461 99 T N 2.847 117.493 114.554 0.153 0.000 2.749 99 T HA 0.242 4.604 4.350 0.019 0.000 0.287 99 T C -0.852 173.909 174.700 0.102 0.000 0.970 99 T CA -0.338 61.857 62.100 0.158 0.000 0.980 99 T CB 1.284 70.257 68.868 0.176 0.000 0.924 99 T HN 0.483 nan 8.240 nan 0.000 0.456 100 T N 4.619 119.229 114.554 0.093 0.000 2.847 100 T HA 0.298 4.659 4.350 0.019 0.000 0.291 100 T C -0.237 174.491 174.700 0.047 0.000 0.998 100 T CA -0.797 61.339 62.100 0.060 0.000 0.967 100 T CB 1.125 70.028 68.868 0.058 0.000 0.954 100 T HN 0.474 nan 8.240 nan 0.000 0.441 101 Q N 2.237 122.050 119.800 0.022 0.000 2.294 101 Q HA 0.572 4.924 4.340 0.019 0.000 0.257 101 Q C -0.247 175.766 176.000 0.022 0.000 0.955 101 Q CA -0.596 55.214 55.803 0.011 0.000 0.936 101 Q CB 1.912 30.632 28.738 -0.031 0.000 1.188 101 Q HN 0.541 nan 8.270 nan 0.000 0.420 102 V N 0.959 120.894 119.914 0.036 0.000 2.962 102 V HA 0.482 4.614 4.120 0.019 0.000 0.313 102 V C -1.399 174.714 176.094 0.032 0.000 1.099 102 V CA -0.695 61.626 62.300 0.034 0.000 0.971 102 V CB 2.500 34.348 31.823 0.043 0.000 1.028 102 V HN 0.820 nan 8.190 nan 0.000 0.430 103 E N 3.866 124.077 120.200 0.018 0.000 2.331 103 E HA 0.544 4.905 4.350 0.019 0.000 0.243 103 E C -1.170 175.422 176.600 -0.014 0.000 0.925 103 E CA -0.505 55.894 56.400 -0.001 0.000 0.760 103 E CB 1.820 31.512 29.700 -0.014 0.000 1.254 103 E HN 0.667 nan 8.360 nan 0.000 0.419 104 K N 0.976 121.370 120.400 -0.010 0.000 2.480 104 K HA 0.392 4.723 4.320 0.019 0.000 0.258 104 K C -0.692 175.885 176.600 -0.039 0.000 0.990 104 K CA -0.952 55.337 56.287 0.004 0.000 0.857 104 K CB 1.784 34.331 32.500 0.078 0.000 1.384 104 K HN 0.397 nan 8.250 nan 0.000 0.446 105 H N 1.728 120.818 119.070 0.034 0.000 2.815 105 H HA 0.127 4.688 4.556 0.010 0.000 0.350 105 H C 0.145 175.481 175.328 0.013 0.000 1.080 105 H CA 0.302 56.362 56.048 0.021 0.000 1.433 105 H CB 0.449 30.215 29.762 0.007 0.000 1.432 105 H HN 0.462 nan 8.280 nan 0.000 0.592 106 I N 0.396 121.022 120.570 0.094 0.000 2.577 106 I HA 0.503 4.684 4.170 0.019 0.000 0.305 106 I C -0.445 175.591 176.117 -0.134 0.000 0.986 106 I CA -0.911 60.364 61.300 -0.042 0.000 1.189 106 I CB 1.504 39.498 38.000 -0.010 0.000 1.355 106 I HN 0.320 nan 8.210 nan 0.000 0.476 107 I N 5.733 126.101 120.570 -0.336 0.000 2.418 107 I HA 0.473 4.655 4.170 0.019 0.000 0.287 107 I C -0.380 175.496 176.117 -0.400 0.000 1.008 107 I CA -0.912 60.234 61.300 -0.255 0.000 1.104 107 I CB 1.923 39.813 38.000 -0.184 0.000 1.264 107 I HN 0.558 nan 8.210 nan 0.000 0.438 108 V N 2.715 122.515 119.914 -0.190 0.000 2.864 108 V HA 0.919 5.051 4.120 0.019 0.000 0.314 108 V C 0.002 176.121 176.094 0.041 0.000 1.073 108 V CA -0.767 61.459 62.300 -0.123 0.000 0.956 108 V CB 1.713 33.500 31.823 -0.061 0.000 1.023 108 V HN 0.742 nan 8.190 nan 0.000 0.435 109 A N 1.798 124.672 122.820 0.090 0.000 2.331 109 A HA 0.731 5.062 4.320 0.019 0.000 0.283 109 A C -0.026 177.646 177.584 0.145 0.000 1.142 109 A CA -0.283 51.833 52.037 0.131 0.000 0.812 109 A CB 0.324 19.396 19.000 0.121 0.000 1.074 109 A HN 1.150 nan 8.150 nan 0.000 0.497 110 c N 1.051 119.763 118.600 0.186 0.000 2.493 110 c HA 0.985 5.567 4.570 0.019 0.000 0.326 110 c C 0.805 174.949 174.090 0.091 0.000 1.200 110 c CA 0.162 56.557 56.329 0.110 0.000 1.739 110 c CB 1.169 43.695 42.510 0.027 0.000 2.300 110 c HN 1.258 nan 8.230 nan 0.000 0.500 111 G N 0.062 108.892 108.800 0.049 0.000 2.608 111 G HA2 0.778 4.750 3.960 0.019 0.000 0.291 111 G HA3 0.778 4.750 3.960 0.019 0.000 0.291 111 G C -0.525 174.388 174.900 0.020 0.000 1.425 111 G CA 0.503 45.626 45.100 0.038 0.000 0.787 111 G HN 1.870 nan 8.290 nan 0.000 0.484 112 G N -0.591 108.219 108.800 0.017 0.000 2.796 112 G HA2 0.252 4.223 3.960 0.019 0.000 0.571 112 G HA3 0.252 4.223 3.960 0.019 0.000 0.571 112 G C -0.979 173.924 174.900 0.004 0.000 1.370 112 G CA -0.282 44.824 45.100 0.010 0.000 0.856 112 G HN 0.878 nan 8.290 nan 0.000 0.538 113 K N 1.558 121.958 120.400 0.001 0.000 2.640 113 K HA 0.391 4.722 4.320 0.019 0.000 0.245 113 K C -1.732 174.866 176.600 -0.004 0.000 0.962 113 K CA -1.134 55.152 56.287 -0.003 0.000 0.896 113 K CB 1.899 34.398 32.500 -0.000 0.000 1.147 113 K HN 0.744 nan 8.250 nan 0.000 0.445 114 P HA 0.123 nan 4.420 nan 0.000 0.272 114 P C -0.179 177.110 177.300 -0.019 0.000 1.230 114 P CA -0.384 62.707 63.100 -0.016 0.000 0.788 114 P CB 0.821 32.510 31.700 -0.019 0.000 0.949 115 S N 0.490 116.171 115.700 -0.033 0.000 2.465 115 S HA 0.341 4.822 4.470 0.019 0.000 0.280 115 S C 0.135 174.703 174.600 -0.052 0.000 1.232 115 S CA -0.625 57.550 58.200 -0.041 0.000 1.066 115 S CB -0.852 62.306 63.200 -0.069 0.000 0.929 115 S HN 0.399 nan 8.310 nan 0.000 0.494 116 V N 3.237 123.136 119.914 -0.026 0.000 3.074 116 V HA 0.774 4.905 4.120 0.019 0.000 0.314 116 V C -2.977 173.119 176.094 0.003 0.000 1.117 116 V CA -3.056 59.233 62.300 -0.019 0.000 1.014 116 V CB 1.158 32.979 31.823 -0.004 0.000 1.057 116 V HN 0.548 nan 8.190 nan 0.000 0.438 117 P HA 0.227 nan 4.420 nan 0.000 0.267 117 P C 0.505 177.839 177.300 0.057 0.000 1.205 117 P CA 0.410 63.534 63.100 0.040 0.000 0.765 117 P CB 0.906 32.631 31.700 0.042 0.000 0.828 118 V N -0.048 119.917 119.914 0.084 0.000 3.548 118 V HA 0.381 4.512 4.120 0.019 0.000 0.279 118 V C 0.069 176.263 176.094 0.167 0.000 1.446 118 V CA 0.416 62.776 62.300 0.099 0.000 1.023 118 V CB -0.609 31.262 31.823 0.081 0.000 0.820 118 V HN 0.507 nan 8.190 nan 0.000 0.438 119 H N -0.337 118.762 119.070 0.048 0.000 3.038 119 H HA 0.568 5.135 4.556 0.019 0.000 0.362 119 H C -1.884 173.492 175.328 0.080 0.000 1.167 119 H CA -0.762 55.323 56.048 0.062 0.000 1.197 119 H CB 2.019 31.803 29.762 0.037 0.000 1.840 119 H HN 0.170 nan 8.280 nan 0.000 0.540 120 F N 4.192 123.866 119.950 -0.459 0.000 2.404 120 F HA 0.207 4.743 4.527 0.014 0.000 0.358 120 F C 0.577 176.190 175.800 -0.311 0.000 1.120 120 F CA -0.123 57.701 58.000 -0.293 0.000 1.144 120 F CB 0.927 39.764 39.000 -0.272 0.000 1.133 120 F HN 0.772 nan 8.300 nan 0.000 0.495 121 D N 3.617 123.800 120.400 -0.362 0.000 2.269 121 D HA 0.389 5.041 4.640 0.019 0.000 0.220 121 D C -0.263 175.993 176.300 -0.073 0.000 0.962 121 D CA 1.178 55.132 54.000 -0.077 0.000 0.884 121 D CB 0.437 41.206 40.800 -0.050 0.000 1.023 121 D HN 0.627 nan 8.370 nan 0.000 0.484 122 A N -1.151 121.487 122.820 -0.303 0.000 2.522 122 A HA 0.545 4.876 4.320 0.019 0.000 0.291 122 A C -1.267 176.255 177.584 -0.103 0.000 1.039 122 A CA -0.299 51.715 52.037 -0.038 0.000 0.643 122 A CB 0.538 19.529 19.000 -0.015 0.000 1.310 122 A HN 0.174 nan 8.150 nan 0.000 0.436 123 S N -0.622 115.148 115.700 0.116 0.000 2.607 123 S HA 0.905 5.387 4.470 0.019 0.000 0.303 123 S C -0.537 174.111 174.600 0.080 0.000 1.086 123 S CA -0.213 58.056 58.200 0.115 0.000 0.995 123 S CB 1.530 64.858 63.200 0.214 0.000 1.084 123 S HN 2.276 nan 8.310 nan 0.000 0.507 124 V N 0.000 119.968 119.914 0.089 0.000 2.409 124 V HA 0.000 4.132 4.120 0.019 0.000 0.244 124 V CA 0.000 62.345 62.300 0.076 0.000 1.235 124 V CB 0.000 31.839 31.823 0.027 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556