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 3djv_1_A DATA FIRST_RESID 1 DATA SEQUENCE KESAAAKFER QHMDSGNSPS SSSNYcNLMM CCRKMTQGKc KPVNTFVHES DATA SEQUENCE LADVKAVcSQ KKVTcKNGQT NcYQSKSTMR ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QVEKHIIVAc GGKPSVPVHF DASV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.609 176.600 0.015 0.000 0.988 1 K CA 0.000 56.295 56.287 0.013 0.000 0.838 1 K CB 0.000 32.508 32.500 0.013 0.000 1.064 2 E N 2.346 122.555 120.200 0.015 0.000 2.558 2 E HA -0.017 4.332 4.350 -0.001 0.000 0.255 2 E C -0.316 176.298 176.600 0.023 0.000 0.968 2 E CA 0.275 56.685 56.400 0.018 0.000 0.939 2 E CB 0.523 30.232 29.700 0.015 0.000 0.921 2 E HN 0.529 nan 8.360 nan 0.000 0.477 3 S N 3.285 119.000 115.700 0.026 0.000 2.593 3 S HA 0.224 4.694 4.470 -0.001 0.000 0.269 3 S C 1.152 175.778 174.600 0.044 0.000 1.334 3 S CA -0.206 58.012 58.200 0.029 0.000 1.015 3 S CB 1.713 64.929 63.200 0.026 0.000 0.912 3 S HN 0.627 nan 8.310 nan 0.000 0.541 4 A N 2.642 125.489 122.820 0.045 0.000 1.908 4 A HA 0.102 4.421 4.320 -0.001 0.000 0.218 4 A C 2.427 180.070 177.584 0.099 0.000 1.181 4 A CA 1.901 53.978 52.037 0.067 0.000 0.627 4 A CB -1.697 17.332 19.000 0.049 0.000 0.818 4 A HN 1.396 nan 8.150 nan 0.000 0.445 5 A N -0.115 122.746 122.820 0.069 0.000 1.883 5 A HA 0.120 4.440 4.320 -0.001 0.000 0.217 5 A C 2.532 180.194 177.584 0.131 0.000 1.186 5 A CA 2.286 54.372 52.037 0.082 0.000 0.624 5 A CB -1.096 17.926 19.000 0.037 0.000 0.822 5 A HN 1.115 nan 8.150 nan 0.000 0.444 6 A N -0.406 122.466 122.820 0.086 0.000 1.933 6 A HA -0.157 4.163 4.320 -0.001 0.000 0.218 6 A C 2.132 179.760 177.584 0.073 0.000 1.175 6 A CA 1.998 54.077 52.037 0.070 0.000 0.628 6 A CB -0.447 18.575 19.000 0.038 0.000 0.814 6 A HN 0.578 nan 8.150 nan 0.000 0.444 7 K N -1.460 118.990 120.400 0.082 0.000 2.057 7 K HA -0.166 4.154 4.320 -0.001 0.000 0.207 7 K C 1.793 178.442 176.600 0.082 0.000 1.049 7 K CA 1.657 57.980 56.287 0.060 0.000 0.931 7 K CB -0.337 32.203 32.500 0.067 0.000 0.714 7 K HN 0.406 nan 8.250 nan 0.000 0.440 8 F N 2.206 122.188 119.950 0.052 0.000 2.134 8 F HA -0.152 4.373 4.527 -0.003 0.000 0.299 8 F C 1.859 177.711 175.800 0.088 0.000 1.097 8 F CA 1.692 59.772 58.000 0.134 0.000 1.264 8 F CB 0.012 39.085 39.000 0.121 0.000 1.001 8 F HN 0.129 nan 8.300 nan 0.000 0.479 9 E N -0.073 120.246 120.200 0.199 0.000 2.077 9 E HA -0.267 4.083 4.350 -0.001 0.000 0.193 9 E C 2.329 178.890 176.600 -0.065 0.000 0.989 9 E CA 1.214 57.663 56.400 0.081 0.000 0.800 9 E CB -0.312 29.454 29.700 0.111 0.000 0.746 9 E HN 0.417 nan 8.360 nan 0.000 0.452 10 R N 1.061 121.517 120.500 -0.073 0.000 2.066 10 R HA -0.161 4.178 4.340 -0.001 0.000 0.232 10 R C 2.174 178.346 176.300 -0.214 0.000 1.131 10 R CA 1.534 57.566 56.100 -0.112 0.000 0.955 10 R CB 0.043 30.295 30.300 -0.080 0.000 0.851 10 R HN 0.178 nan 8.270 nan 0.000 0.432 11 Q N -1.384 118.206 119.800 -0.349 0.000 2.187 11 Q HA -0.094 4.246 4.340 -0.001 0.000 0.199 11 Q C 0.971 176.491 176.000 -0.799 0.000 0.957 11 Q CA 0.932 56.360 55.803 -0.626 0.000 0.857 11 Q CB 0.368 28.572 28.738 -0.890 0.000 0.929 11 Q HN 0.603 nan 8.270 nan 0.000 0.453 12 H N -2.273 116.548 119.070 -0.415 0.000 3.360 12 H HA 0.253 4.809 4.556 0.000 0.000 0.262 12 H C 0.010 175.136 175.328 -0.336 0.000 1.149 12 H CA 0.000 55.749 56.048 -0.498 0.000 1.181 12 H CB 0.964 30.120 29.762 -1.010 0.000 1.564 12 H HN 0.078 nan 8.280 nan 0.000 0.565 13 M N 1.445 120.952 119.600 -0.156 0.000 2.149 13 M HA 0.226 4.705 4.480 -0.001 0.000 0.342 13 M C -0.610 175.668 176.300 -0.037 0.000 1.068 13 M CA -0.302 54.973 55.300 -0.043 0.000 0.991 13 M CB 1.604 34.219 32.600 0.025 0.000 1.596 13 M HN -0.021 nan 8.290 nan 0.000 0.439 14 D N 1.868 122.258 120.400 -0.016 0.000 2.621 14 D HA 0.230 4.870 4.640 -0.001 0.000 0.274 14 D C -0.926 175.374 176.300 0.000 0.000 1.215 14 D CA 0.010 54.002 54.000 -0.014 0.000 0.810 14 D CB 0.802 41.588 40.800 -0.024 0.000 1.248 14 D HN 0.358 nan 8.370 nan 0.000 0.517 15 S N 0.699 116.404 115.700 0.008 0.000 2.537 15 S HA 0.642 5.112 4.470 -0.001 0.000 0.286 15 S C 0.548 175.154 174.600 0.009 0.000 1.299 15 S CA 0.413 58.622 58.200 0.014 0.000 1.067 15 S CB 1.074 64.285 63.200 0.019 0.000 0.864 15 S HN 0.667 nan 8.310 nan 0.000 0.494 16 G N 2.417 111.223 108.800 0.010 0.000 2.347 16 G HA2 0.106 4.065 3.960 -0.001 0.000 0.303 16 G HA3 0.106 4.065 3.960 -0.001 0.000 0.303 16 G C -0.141 174.764 174.900 0.009 0.000 1.481 16 G CA -0.819 44.286 45.100 0.009 0.000 0.914 16 G HN 0.451 nan 8.290 nan 0.000 0.638 17 N N -0.504 118.201 118.700 0.009 0.000 2.376 17 N HA 0.080 4.820 4.740 -0.001 0.000 0.177 17 N C 0.909 176.424 175.510 0.007 0.000 1.024 17 N CA 1.279 54.334 53.050 0.008 0.000 0.893 17 N CB 0.314 38.805 38.487 0.008 0.000 0.980 17 N HN 0.372 nan 8.380 nan 0.000 0.439 18 S N 0.889 116.594 115.700 0.008 0.000 2.235 18 S HA 0.230 4.700 4.470 -0.001 0.000 0.152 18 S C -1.935 172.671 174.600 0.010 0.000 1.649 18 S CA -0.865 57.340 58.200 0.009 0.000 1.277 18 S CB 1.907 65.113 63.200 0.010 0.000 1.299 18 S HN 0.174 nan 8.310 nan 0.000 0.388 19 P HA -0.094 nan 4.420 nan 0.000 0.218 19 P C 1.287 178.590 177.300 0.004 0.000 1.149 19 P CA 1.078 64.180 63.100 0.004 0.000 0.817 19 P CB 0.014 31.713 31.700 -0.001 0.000 0.785 20 S N -1.918 113.785 115.700 0.005 0.000 2.575 20 S HA 0.087 4.557 4.470 -0.001 0.000 0.215 20 S C 1.061 175.669 174.600 0.013 0.000 0.966 20 S CA -0.359 57.844 58.200 0.006 0.000 0.911 20 S CB -0.872 62.328 63.200 0.001 0.000 0.780 20 S HN 0.048 nan 8.310 nan 0.000 0.514 21 S N 2.220 117.929 115.700 0.016 0.000 2.558 21 S HA 0.106 4.576 4.470 -0.001 0.000 0.288 21 S C 1.545 176.166 174.600 0.034 0.000 1.318 21 S CA 0.227 58.439 58.200 0.020 0.000 1.056 21 S CB 0.455 63.668 63.200 0.021 0.000 0.853 21 S HN 0.666 nan 8.310 nan 0.000 0.505 22 S N 3.369 119.084 115.700 0.025 0.000 2.419 22 S HA -0.150 4.319 4.470 -0.001 0.000 0.235 22 S C 2.005 176.645 174.600 0.066 0.000 1.019 22 S CA 1.265 59.484 58.200 0.032 0.000 0.982 22 S CB -0.972 62.218 63.200 -0.017 0.000 0.789 22 S HN 1.003 nan 8.310 nan 0.000 0.490 23 S N 2.343 118.075 115.700 0.054 0.000 2.442 23 S HA -0.078 4.391 4.470 -0.001 0.000 0.236 23 S C 1.255 175.912 174.600 0.094 0.000 1.007 23 S CA 1.129 59.370 58.200 0.068 0.000 0.965 23 S CB -0.892 62.337 63.200 0.048 0.000 0.773 23 S HN 0.751 nan 8.310 nan 0.000 0.504 24 N N -0.402 118.350 118.700 0.088 0.000 2.336 24 N HA 0.185 4.925 4.740 -0.001 0.000 0.189 24 N C 0.972 176.533 175.510 0.084 0.000 1.113 24 N CA 0.119 53.216 53.050 0.078 0.000 0.858 24 N CB -0.133 38.380 38.487 0.043 0.000 0.970 24 N HN 0.484 nan 8.380 nan 0.000 0.471 25 Y N 1.141 121.434 120.300 -0.011 0.000 2.081 25 Y HA -0.365 4.184 4.550 -0.001 0.000 0.280 25 Y C 2.170 178.032 175.900 -0.063 0.000 1.163 25 Y CA 1.577 59.647 58.100 -0.051 0.000 1.135 25 Y CB -0.450 37.977 38.460 -0.054 0.000 0.970 25 Y HN 0.097 nan 8.280 nan 0.000 0.498 26 c N 1.031 119.686 118.600 0.092 0.000 2.429 26 c HA -0.201 4.369 4.570 -0.001 0.000 0.277 26 c C 2.500 176.526 174.090 -0.106 0.000 1.262 26 c CA 1.276 57.584 56.329 -0.035 0.000 1.733 26 c CB -1.435 41.144 42.510 0.116 0.000 2.010 26 c HN 0.655 nan 8.230 nan 0.000 0.483 27 N N 1.190 119.927 118.700 0.062 0.000 2.061 27 N HA -0.103 4.637 4.740 -0.001 0.000 0.193 27 N C 1.568 177.066 175.510 -0.020 0.000 1.030 27 N CA 1.343 54.461 53.050 0.114 0.000 0.856 27 N CB -0.582 37.971 38.487 0.110 0.000 1.023 27 N HN 0.504 nan 8.380 nan 0.000 0.424 28 L N -0.062 121.091 121.223 -0.117 0.000 2.044 28 L HA -0.009 4.330 4.340 -0.001 0.000 0.205 28 L C 2.382 179.098 176.870 -0.258 0.000 1.075 28 L CA 0.759 55.498 54.840 -0.168 0.000 0.747 28 L CB -0.264 41.685 42.059 -0.184 0.000 0.903 28 L HN 0.103 nan 8.230 nan 0.000 0.435 29 M N -1.000 118.322 119.600 -0.462 0.000 2.132 29 M HA -0.142 4.338 4.480 -0.001 0.000 0.263 29 M C 2.381 178.529 176.300 -0.253 0.000 1.065 29 M CA 1.629 56.579 55.300 -0.583 0.000 1.122 29 M CB -0.629 31.212 32.600 -1.265 0.000 1.365 29 M HN 0.237 nan 8.290 nan 0.000 0.411 30 M N -0.918 118.577 119.600 -0.175 0.000 2.159 30 M HA -0.215 4.265 4.480 -0.001 0.000 0.263 30 M C 2.556 178.842 176.300 -0.024 0.000 1.063 30 M CA 1.239 56.484 55.300 -0.091 0.000 1.110 30 M CB -1.767 30.608 32.600 -0.376 0.000 1.374 30 M HN 0.469 nan 8.290 nan 0.000 0.411 31 C N -0.162 119.118 119.300 -0.032 0.000 2.462 31 C HA -0.169 4.291 4.460 -0.001 0.000 0.278 31 C C 3.254 178.228 174.990 -0.026 0.000 1.253 31 C CA 1.299 60.314 59.018 -0.005 0.000 1.713 31 C CB -1.188 26.544 27.740 -0.013 0.000 2.049 31 C HN 0.737 nan 8.230 nan 0.000 0.477 32 C N 1.982 121.240 119.300 -0.070 0.000 2.413 32 C HA -0.020 4.439 4.460 -0.001 0.000 0.276 32 C C 2.574 177.542 174.990 -0.037 0.000 1.248 32 C CA 1.065 60.041 59.018 -0.070 0.000 1.742 32 C CB -1.478 26.190 27.740 -0.121 0.000 2.017 32 C HN 0.652 nan 8.230 nan 0.000 0.481 33 R N 0.579 121.068 120.500 -0.018 0.000 2.363 33 R HA 0.128 4.468 4.340 -0.001 0.000 0.236 33 R C 0.548 176.869 176.300 0.036 0.000 0.966 33 R CA 0.108 56.228 56.100 0.034 0.000 1.100 33 R CB -0.701 29.676 30.300 0.128 0.000 1.125 33 R HN 0.686 nan 8.270 nan 0.000 0.514 34 K N -0.244 120.171 120.400 0.025 0.000 3.167 34 K HA -0.162 4.157 4.320 -0.001 0.000 0.272 34 K C 0.262 176.885 176.600 0.038 0.000 1.137 34 K CA 0.780 57.085 56.287 0.031 0.000 0.800 34 K CB -1.417 31.097 32.500 0.024 0.000 1.253 34 K HN 0.173 nan 8.250 nan 0.000 0.497 35 M N 0.051 119.677 119.600 0.043 0.000 2.484 35 M HA 0.016 4.496 4.480 -0.001 0.000 0.307 35 M C 0.930 177.291 176.300 0.103 0.000 1.149 35 M CA 0.447 55.775 55.300 0.045 0.000 0.972 35 M CB 0.681 33.281 32.600 0.001 0.000 1.400 35 M HN 0.284 nan 8.290 nan 0.000 0.508 36 T N -3.713 110.919 114.554 0.130 0.000 3.231 36 T HA 0.290 4.640 4.350 -0.001 0.000 0.292 36 T C 0.153 175.014 174.700 0.268 0.000 1.001 36 T CA -0.463 61.767 62.100 0.216 0.000 0.920 36 T CB 0.157 69.157 68.868 0.220 0.000 1.140 36 T HN 0.235 nan 8.240 nan 0.000 0.525 37 Q N 0.838 120.741 119.800 0.171 0.000 2.296 37 Q HA 0.527 4.867 4.340 -0.001 0.000 0.257 37 Q C 1.204 177.245 176.000 0.069 0.000 0.942 37 Q CA 0.150 56.054 55.803 0.169 0.000 0.939 37 Q CB 1.318 30.112 28.738 0.093 0.000 1.198 37 Q HN 0.519 nan 8.270 nan 0.000 0.429 38 G N 2.379 111.195 108.800 0.027 0.000 2.498 38 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.229 38 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.229 38 G C 0.037 174.399 174.900 -0.897 0.000 1.156 38 G CA 0.651 45.571 45.100 -0.300 0.000 0.680 38 G HN 0.588 nan 8.290 nan 0.000 0.512 39 K N -0.008 120.023 120.400 -0.616 0.000 2.579 39 K HA 0.569 4.889 4.320 -0.001 0.000 0.284 39 K C -0.918 175.651 176.600 -0.051 0.000 0.990 39 K CA -0.191 55.780 56.287 -0.527 0.000 0.880 39 K CB 0.701 33.033 32.500 -0.280 0.000 1.488 39 K HN 0.505 nan 8.250 nan 0.000 0.425 40 c N 1.968 120.623 118.600 0.090 0.000 2.464 40 c HA 0.328 4.898 4.570 -0.001 0.000 0.370 40 c C 0.588 174.767 174.090 0.148 0.000 1.267 40 c CA -0.535 55.906 56.329 0.187 0.000 1.781 40 c CB -0.712 41.872 42.510 0.123 0.000 2.431 40 c HN 0.758 nan 8.230 nan 0.000 0.556 41 K N 5.742 126.257 120.400 0.191 0.000 2.436 41 K HA 0.053 4.373 4.320 -0.001 0.000 0.282 41 K C -1.152 175.581 176.600 0.222 0.000 1.044 41 K CA -0.695 55.676 56.287 0.141 0.000 1.028 41 K CB 0.815 33.361 32.500 0.078 0.000 0.919 41 K HN 0.429 nan 8.250 nan 0.000 0.474 42 P HA -0.074 nan 4.420 nan 0.000 0.219 42 P C -0.303 177.103 177.300 0.175 0.000 1.150 42 P CA 0.573 63.754 63.100 0.135 0.000 0.814 42 P CB 0.329 32.069 31.700 0.066 0.000 0.787 43 V N -0.068 119.911 119.914 0.109 0.000 2.733 43 V HA 0.479 4.599 4.120 -0.001 0.000 0.306 43 V C -0.841 175.222 176.094 -0.051 0.000 1.084 43 V CA -0.580 61.752 62.300 0.055 0.000 0.905 43 V CB 1.759 33.605 31.823 0.038 0.000 1.010 43 V HN 0.002 nan 8.190 nan 0.000 0.424 44 N N 1.393 120.005 118.700 -0.147 0.000 2.371 44 N HA 0.592 5.332 4.740 -0.001 0.000 0.280 44 N C -1.171 174.039 175.510 -0.499 0.000 1.084 44 N CA -0.275 52.557 53.050 -0.363 0.000 0.892 44 N CB 2.394 40.612 38.487 -0.448 0.000 1.653 44 N HN 0.618 nan 8.380 nan 0.000 0.480 45 T N 2.604 116.706 114.554 -0.754 0.000 2.794 45 T HA 0.505 4.855 4.350 -0.001 0.000 0.280 45 T C -0.952 173.185 174.700 -0.938 0.000 0.987 45 T CA -0.124 61.491 62.100 -0.808 0.000 0.993 45 T CB 0.147 68.299 68.868 -1.193 0.000 0.939 45 T HN 0.240 nan 8.240 nan 0.000 0.449 46 F N 1.706 121.450 119.950 -0.344 0.000 2.443 46 F HA 0.576 5.103 4.527 0.001 0.000 0.335 46 F C 0.100 175.613 175.800 -0.479 0.000 1.104 46 F CA -1.024 56.782 58.000 -0.323 0.000 1.013 46 F CB 1.357 40.277 39.000 -0.135 0.000 1.136 46 F HN 0.168 nan 8.300 nan 0.000 0.470 47 V N 3.521 123.300 119.914 -0.226 0.000 2.398 47 V HA 0.219 4.339 4.120 -0.001 0.000 0.286 47 V C 0.328 176.251 176.094 -0.285 0.000 1.026 47 V CA -0.665 61.494 62.300 -0.234 0.000 0.868 47 V CB 1.240 33.045 31.823 -0.029 0.000 0.982 47 V HN 0.762 nan 8.190 nan 0.000 0.443 48 H N 1.432 120.532 119.070 0.051 0.000 2.551 48 H HA 0.275 4.830 4.556 -0.000 0.000 0.271 48 H C 0.503 175.842 175.328 0.019 0.000 0.984 48 H CA -0.153 55.909 56.048 0.024 0.000 1.164 48 H CB 0.623 30.375 29.762 -0.017 0.000 1.437 48 H HN 0.587 nan 8.280 nan 0.000 0.550 49 E N 1.073 121.326 120.200 0.087 0.000 2.345 49 E HA 0.061 4.411 4.350 -0.001 0.000 0.259 49 E C 0.392 177.023 176.600 0.051 0.000 1.117 49 E CA -0.298 56.139 56.400 0.061 0.000 0.913 49 E CB 1.459 31.185 29.700 0.044 0.000 1.057 49 E HN 0.007 nan 8.360 nan 0.000 0.432 50 S N 0.650 116.373 115.700 0.039 0.000 2.558 50 S HA -0.092 4.378 4.470 -0.001 0.000 0.291 50 S C 1.236 175.854 174.600 0.029 0.000 1.306 50 S CA -0.496 57.723 58.200 0.032 0.000 1.056 50 S CB 0.216 63.430 63.200 0.022 0.000 0.836 50 S HN 0.477 nan 8.310 nan 0.000 0.504 51 L N 5.702 126.942 121.223 0.028 0.000 2.187 51 L HA 0.013 4.353 4.340 -0.001 0.000 0.213 51 L C 2.419 179.299 176.870 0.015 0.000 1.100 51 L CA 2.435 57.289 54.840 0.024 0.000 0.765 51 L CB -1.363 40.710 42.059 0.023 0.000 0.904 51 L HN 0.888 nan 8.230 nan 0.000 0.437 52 A N -0.875 121.952 122.820 0.012 0.000 1.908 52 A HA -0.226 4.094 4.320 -0.001 0.000 0.218 52 A C 2.007 179.593 177.584 0.003 0.000 1.181 52 A CA 1.942 53.982 52.037 0.005 0.000 0.627 52 A CB -0.738 18.265 19.000 0.005 0.000 0.818 52 A HN 0.501 nan 8.150 nan 0.000 0.445 53 D N -0.446 119.960 120.400 0.010 0.000 2.144 53 D HA -0.072 4.567 4.640 -0.001 0.000 0.200 53 D C 2.075 178.382 176.300 0.012 0.000 0.978 53 D CA 1.338 55.344 54.000 0.011 0.000 0.833 53 D CB -0.308 40.503 40.800 0.017 0.000 0.961 53 D HN 0.238 nan 8.370 nan 0.000 0.470 54 V N 0.970 120.895 119.914 0.018 0.000 2.379 54 V HA -0.187 3.932 4.120 -0.001 0.000 0.245 54 V C 2.299 178.394 176.094 0.002 0.000 1.044 54 V CA 1.358 63.672 62.300 0.023 0.000 1.036 54 V CB -0.333 31.515 31.823 0.041 0.000 0.664 54 V HN 0.135 nan 8.190 nan 0.000 0.453 55 K N 0.502 120.898 120.400 -0.006 0.000 2.103 55 K HA -0.137 4.182 4.320 -0.001 0.000 0.207 55 K C 2.227 178.794 176.600 -0.055 0.000 1.048 55 K CA 1.443 57.713 56.287 -0.028 0.000 0.930 55 K CB -0.418 32.069 32.500 -0.021 0.000 0.716 55 K HN 0.475 nan 8.250 nan 0.000 0.444 56 A N 0.963 123.759 122.820 -0.039 0.000 2.070 56 A HA -0.101 4.219 4.320 -0.001 0.000 0.220 56 A C 2.204 179.747 177.584 -0.069 0.000 1.159 56 A CA 1.116 53.124 52.037 -0.048 0.000 0.656 56 A CB -0.474 18.513 19.000 -0.022 0.000 0.800 56 A HN 0.078 nan 8.150 nan 0.000 0.453 57 V N -0.938 118.942 119.914 -0.057 0.000 2.490 57 V HA -0.304 3.816 4.120 -0.001 0.000 0.250 57 V C 2.350 178.337 176.094 -0.178 0.000 1.061 57 V CA 1.816 64.088 62.300 -0.047 0.000 1.064 57 V CB -1.161 30.662 31.823 0.000 0.000 0.670 57 V HN 0.712 nan 8.190 nan 0.000 0.461 58 c N 0.006 118.419 118.600 -0.311 0.000 2.430 58 c HA -0.038 4.532 4.570 -0.001 0.000 0.288 58 c C 2.339 175.918 174.090 -0.851 0.000 1.448 58 c CA 1.036 56.930 56.329 -0.724 0.000 1.784 58 c CB -1.358 40.904 42.510 -0.413 0.000 1.776 58 c HN 0.563 nan 8.230 nan 0.000 0.547 59 S N -0.625 114.840 115.700 -0.391 0.000 2.650 59 S HA 0.129 4.599 4.470 -0.001 0.000 0.240 59 S C 0.693 175.261 174.600 -0.053 0.000 1.007 59 S CA -0.165 57.912 58.200 -0.204 0.000 0.984 59 S CB 0.244 63.378 63.200 -0.110 0.000 0.910 59 S HN 0.688 nan 8.310 nan 0.000 0.509 60 Q N 1.369 121.166 119.800 -0.005 0.000 3.042 60 Q HA 0.348 4.687 4.340 -0.001 0.000 0.201 60 Q C 0.084 176.210 176.000 0.211 0.000 1.156 60 Q CA -0.695 55.166 55.803 0.097 0.000 0.440 60 Q CB 0.303 29.082 28.738 0.069 0.000 5.406 60 Q HN 0.072 nan 8.270 nan 0.000 0.316 61 K N 1.895 122.390 120.400 0.158 0.000 2.349 61 K HA 0.086 4.406 4.320 -0.001 0.000 0.289 61 K C -0.909 175.726 176.600 0.059 0.000 1.064 61 K CA 0.078 56.420 56.287 0.092 0.000 0.947 61 K CB 0.345 32.860 32.500 0.025 0.000 1.007 61 K HN 0.182 nan 8.250 nan 0.000 0.478 62 K N 3.010 123.383 120.400 -0.044 0.000 2.412 62 K HA 0.071 4.391 4.320 -0.001 0.000 0.281 62 K C -0.191 176.281 176.600 -0.212 0.000 1.027 62 K CA -0.278 55.822 56.287 -0.312 0.000 0.989 62 K CB 0.746 33.078 32.500 -0.281 0.000 0.935 62 K HN 0.449 nan 8.250 nan 0.000 0.475 63 V N -0.716 119.048 119.914 -0.250 0.000 3.049 63 V HA 0.365 4.484 4.120 -0.001 0.000 0.309 63 V C -0.221 175.777 176.094 -0.161 0.000 1.148 63 V CA -1.119 61.087 62.300 -0.158 0.000 0.990 63 V CB 1.892 33.649 31.823 -0.110 0.000 1.039 63 V HN 0.650 nan 8.190 nan 0.000 0.430 64 T N 2.307 116.793 114.554 -0.113 0.000 2.901 64 T HA 0.273 4.622 4.350 -0.001 0.000 0.301 64 T C 0.384 175.038 174.700 -0.077 0.000 1.012 64 T CA 0.019 62.063 62.100 -0.094 0.000 1.135 64 T CB 0.225 69.051 68.868 -0.069 0.000 0.936 64 T HN 0.997 nan 8.240 nan 0.000 0.539 65 c N 3.663 122.222 118.600 -0.069 0.000 2.703 65 c HA 0.092 4.661 4.570 -0.001 0.000 0.411 65 c C 2.271 176.343 174.090 -0.030 0.000 1.290 65 c CA -0.660 55.643 56.329 -0.043 0.000 2.054 65 c CB -0.161 42.328 42.510 -0.036 0.000 2.732 65 c HN 0.933 nan 8.230 nan 0.000 0.650 66 K N 1.729 122.122 120.400 -0.011 0.000 2.152 66 K HA -0.174 4.145 4.320 -0.001 0.000 0.206 66 K C 1.440 178.036 176.600 -0.007 0.000 1.048 66 K CA 1.892 58.178 56.287 -0.003 0.000 0.933 66 K CB -0.167 32.345 32.500 0.020 0.000 0.721 66 K HN 0.798 nan 8.250 nan 0.000 0.447 67 N N -0.516 118.176 118.700 -0.014 0.000 2.383 67 N HA 0.001 4.741 4.740 -0.001 0.000 0.192 67 N C 0.891 176.381 175.510 -0.033 0.000 1.141 67 N CA 0.925 53.960 53.050 -0.025 0.000 0.851 67 N CB 0.623 39.084 38.487 -0.043 0.000 0.976 67 N HN 0.240 nan 8.380 nan 0.000 0.465 68 G N -0.653 108.127 108.800 -0.034 0.000 2.176 68 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.253 68 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.253 68 G C -0.158 174.717 174.900 -0.043 0.000 0.979 68 G CA 0.142 45.221 45.100 -0.036 0.000 0.641 68 G HN 0.497 nan 8.290 nan 0.000 0.530 69 Q N 0.216 119.987 119.800 -0.049 0.000 2.454 69 Q HA 0.460 4.800 4.340 -0.001 0.000 0.247 69 Q C 1.033 176.998 176.000 -0.059 0.000 1.028 69 Q CA 0.954 56.727 55.803 -0.051 0.000 0.910 69 Q CB 0.479 29.182 28.738 -0.057 0.000 1.276 69 Q HN 0.500 nan 8.270 nan 0.000 0.489 70 T N -1.826 112.692 114.554 -0.059 0.000 3.355 70 T HA 0.148 4.498 4.350 -0.001 0.000 0.276 70 T C 0.047 174.689 174.700 -0.097 0.000 1.003 70 T CA -0.629 61.423 62.100 -0.081 0.000 0.943 70 T CB -0.285 68.544 68.868 -0.065 0.000 1.158 70 T HN 0.628 nan 8.240 nan 0.000 0.513 71 N N -0.223 118.430 118.700 -0.078 0.000 2.365 71 N HA 0.182 4.921 4.740 -0.001 0.000 0.257 71 N C -0.478 175.016 175.510 -0.027 0.000 1.287 71 N CA -0.397 52.633 53.050 -0.034 0.000 0.882 71 N CB -0.541 37.972 38.487 0.045 0.000 1.250 71 N HN 0.295 nan 8.380 nan 0.000 0.507 72 c N 0.569 119.071 118.600 -0.163 0.000 2.351 72 c HA 0.617 5.187 4.570 -0.001 0.000 0.359 72 c C -0.689 173.192 174.090 -0.349 0.000 1.193 72 c CA -0.182 56.078 56.329 -0.114 0.000 2.270 72 c CB -0.353 42.105 42.510 -0.086 0.000 2.369 72 c HN 0.409 nan 8.230 nan 0.000 0.553 73 Y N 0.427 120.697 120.300 -0.049 0.000 2.470 73 Y HA 0.420 4.969 4.550 -0.001 0.000 0.341 73 Y C -0.079 175.787 175.900 -0.057 0.000 1.021 73 Y CA -0.456 57.618 58.100 -0.043 0.000 1.025 73 Y CB 1.180 39.621 38.460 -0.030 0.000 1.266 73 Y HN 0.596 nan 8.280 nan 0.000 0.448 74 Q N 2.119 121.972 119.800 0.088 0.000 2.256 74 Q HA 0.473 4.812 4.340 -0.001 0.000 0.257 74 Q C -0.507 175.543 176.000 0.083 0.000 0.936 74 Q CA -0.798 55.030 55.803 0.041 0.000 0.903 74 Q CB 1.421 30.149 28.738 -0.017 0.000 1.263 74 Q HN 0.823 nan 8.270 nan 0.000 0.440 75 S N 3.052 118.812 115.700 0.100 0.000 2.549 75 S HA 0.087 4.557 4.470 -0.001 0.000 0.283 75 S C 0.656 175.377 174.600 0.202 0.000 1.320 75 S CA -0.307 57.970 58.200 0.129 0.000 1.058 75 S CB 1.144 64.412 63.200 0.113 0.000 0.882 75 S HN 0.738 nan 8.310 nan 0.000 0.498 76 K N 1.538 122.024 120.400 0.143 0.000 2.097 76 K HA 0.013 4.332 4.320 -0.001 0.000 0.205 76 K C 0.454 177.198 176.600 0.240 0.000 1.050 76 K CA 0.908 57.280 56.287 0.141 0.000 0.938 76 K CB -0.058 32.490 32.500 0.080 0.000 0.718 76 K HN 0.590 nan 8.250 nan 0.000 0.442 77 S N 0.177 115.979 115.700 0.170 0.000 2.664 77 S HA 0.196 4.665 4.470 -0.001 0.000 0.304 77 S C -0.199 174.281 174.600 -0.200 0.000 1.099 77 S CA -0.953 57.276 58.200 0.048 0.000 1.003 77 S CB 1.877 65.084 63.200 0.011 0.000 1.092 77 S HN 0.302 nan 8.310 nan 0.000 0.525 78 T N 0.021 114.310 114.554 -0.442 0.000 2.856 78 T HA 0.551 4.900 4.350 -0.001 0.000 0.306 78 T C -0.178 174.426 174.700 -0.161 0.000 1.062 78 T CA -0.319 61.514 62.100 -0.446 0.000 1.083 78 T CB -0.023 68.633 68.868 -0.352 0.000 0.984 78 T HN 0.474 nan 8.240 nan 0.000 0.542 79 M N 0.892 120.436 119.600 -0.093 0.000 2.518 79 M HA 0.399 4.878 4.480 -0.001 0.000 0.300 79 M C -0.186 176.119 176.300 0.007 0.000 1.175 79 M CA -0.868 54.421 55.300 -0.018 0.000 0.890 79 M CB 2.805 35.416 32.600 0.019 0.000 1.710 79 M HN 0.562 nan 8.290 nan 0.000 0.453 80 R N 2.732 123.253 120.500 0.034 0.000 2.296 80 R HA 0.492 4.832 4.340 -0.001 0.000 0.323 80 R C -0.565 175.800 176.300 0.109 0.000 1.067 80 R CA 0.146 56.291 56.100 0.074 0.000 0.946 80 R CB -0.093 30.259 30.300 0.087 0.000 0.991 80 R HN 0.582 nan 8.270 nan 0.000 0.448 81 I N -1.965 118.660 120.570 0.093 0.000 3.042 81 I HA 0.586 4.756 4.170 -0.001 0.000 0.310 81 I C -0.792 175.373 176.117 0.080 0.000 1.117 81 I CA -0.863 60.445 61.300 0.014 0.000 1.003 81 I CB 2.880 40.875 38.000 -0.007 0.000 1.228 81 I HN 0.207 nan 8.210 nan 0.000 0.443 82 T N 1.972 116.553 114.554 0.044 0.000 2.812 82 T HA 0.258 4.608 4.350 -0.001 0.000 0.282 82 T C -0.985 173.768 174.700 0.088 0.000 0.990 82 T CA -0.265 61.916 62.100 0.135 0.000 0.960 82 T CB 0.974 69.998 68.868 0.260 0.000 0.948 82 T HN 0.645 nan 8.240 nan 0.000 0.438 83 D N 2.579 123.019 120.400 0.067 0.000 2.274 83 D HA 0.276 4.915 4.640 -0.001 0.000 0.239 83 D C -0.681 175.669 176.300 0.083 0.000 1.104 83 D CA -0.372 53.646 54.000 0.030 0.000 0.840 83 D CB 0.810 41.631 40.800 0.036 0.000 1.100 83 D HN 0.468 nan 8.370 nan 0.000 0.477 84 c N 4.912 123.543 118.600 0.051 0.000 2.298 84 c HA 0.566 5.135 4.570 -0.001 0.000 0.323 84 c C 0.189 174.376 174.090 0.161 0.000 1.284 84 c CA -0.773 55.615 56.329 0.098 0.000 1.577 84 c CB 0.114 42.603 42.510 -0.034 0.000 2.249 84 c HN 0.542 nan 8.230 nan 0.000 0.497 85 R N 1.756 122.429 120.500 0.288 0.000 2.574 85 R HA 0.315 4.655 4.340 -0.001 0.000 0.288 85 R C -0.639 175.810 176.300 0.248 0.000 1.004 85 R CA -0.543 55.711 56.100 0.257 0.000 0.895 85 R CB 1.744 32.121 30.300 0.128 0.000 1.191 85 R HN 0.744 nan 8.270 nan 0.000 0.444 86 E N 1.807 122.065 120.200 0.097 0.000 2.502 86 E HA -0.056 4.294 4.350 -0.001 0.000 0.261 86 E C 0.245 176.791 176.600 -0.090 0.000 0.974 86 E CA 0.641 56.913 56.400 -0.213 0.000 0.936 86 E CB 0.694 30.272 29.700 -0.203 0.000 0.926 86 E HN 0.509 nan 8.360 nan 0.000 0.459 87 T N -0.163 114.319 114.554 -0.120 0.000 2.788 87 T HA 0.196 4.545 4.350 -0.001 0.000 0.287 87 T C 1.353 176.022 174.700 -0.052 0.000 1.007 87 T CA -0.414 61.654 62.100 -0.053 0.000 1.005 87 T CB 1.414 70.257 68.868 -0.042 0.000 1.012 87 T HN 0.485 nan 8.240 nan 0.000 0.530 88 G N 0.074 108.859 108.800 -0.026 0.000 2.470 88 G HA2 -0.093 3.867 3.960 -0.001 0.000 0.220 88 G HA3 -0.093 3.867 3.960 -0.001 0.000 0.220 88 G C 1.464 176.349 174.900 -0.025 0.000 1.121 88 G CA 0.508 45.596 45.100 -0.020 0.000 0.766 88 G HN 0.692 nan 8.290 nan 0.000 0.553 89 S N -0.409 115.273 115.700 -0.031 0.000 2.524 89 S HA 0.187 4.657 4.470 -0.001 0.000 0.216 89 S C 1.317 175.891 174.600 -0.044 0.000 0.987 89 S CA -0.153 58.029 58.200 -0.030 0.000 0.909 89 S CB 0.215 63.402 63.200 -0.023 0.000 0.781 89 S HN 0.315 nan 8.310 nan 0.000 0.521 90 S N 2.329 117.985 115.700 -0.073 0.000 2.544 90 S HA 0.171 4.641 4.470 -0.001 0.000 0.290 90 S C -0.320 174.245 174.600 -0.058 0.000 1.276 90 S CA 0.150 58.289 58.200 -0.103 0.000 1.075 90 S CB 0.093 63.169 63.200 -0.207 0.000 0.849 90 S HN 0.345 nan 8.310 nan 0.000 0.494 91 K N 4.316 124.695 120.400 -0.035 0.000 2.652 91 K HA 0.145 4.464 4.320 -0.001 0.000 0.249 91 K C -1.413 175.210 176.600 0.038 0.000 0.986 91 K CA -0.699 55.595 56.287 0.011 0.000 0.867 91 K CB 0.834 33.337 32.500 0.005 0.000 1.201 91 K HN 0.733 nan 8.250 nan 0.000 0.450 92 Y N 5.605 125.888 120.300 -0.029 0.000 2.811 92 Y HA -0.023 4.527 4.550 -0.000 0.000 0.334 92 Y C -1.387 174.509 175.900 -0.007 0.000 1.247 92 Y CA -0.334 57.758 58.100 -0.012 0.000 1.526 92 Y CB 0.822 39.281 38.460 -0.003 0.000 1.284 92 Y HN 0.535 nan 8.280 nan 0.000 0.586 93 P HA 0.053 nan 4.420 nan 0.000 0.253 93 P C -1.086 175.957 177.300 -0.427 0.000 1.260 93 P CA 0.488 62.925 63.100 -1.103 0.000 0.800 93 P CB 0.001 31.145 31.700 -0.928 0.000 1.162 94 N N 0.115 118.689 118.700 -0.211 0.000 3.083 94 N HA 0.156 4.895 4.740 -0.001 0.000 0.260 94 N C -0.520 174.949 175.510 -0.067 0.000 1.163 94 N CA -0.369 52.616 53.050 -0.108 0.000 1.060 94 N CB -0.164 38.277 38.487 -0.077 0.000 1.345 94 N HN 0.055 nan 8.380 nan 0.000 0.515 95 c N 1.778 120.356 118.600 -0.036 0.000 2.585 95 c HA 0.625 5.195 4.570 -0.001 0.000 0.406 95 c C 0.927 174.954 174.090 -0.105 0.000 1.312 95 c CA -0.673 55.623 56.329 -0.056 0.000 1.924 95 c CB -1.110 41.465 42.510 0.107 0.000 2.578 95 c HN 0.612 nan 8.230 nan 0.000 0.580 96 A N 3.367 126.009 122.820 -0.297 0.000 2.393 96 A HA 0.826 5.146 4.320 -0.001 0.000 0.306 96 A C -1.472 175.866 177.584 -0.410 0.000 1.050 96 A CA -0.370 51.547 52.037 -0.200 0.000 0.724 96 A CB 0.764 19.705 19.000 -0.099 0.000 1.248 96 A HN 0.794 nan 8.150 nan 0.000 0.424 97 Y N 1.031 121.354 120.300 0.037 0.000 2.462 97 Y HA 0.481 5.030 4.550 -0.001 0.000 0.346 97 Y C 0.344 176.276 175.900 0.052 0.000 0.976 97 Y CA -0.864 57.265 58.100 0.049 0.000 1.044 97 Y CB 1.979 40.478 38.460 0.065 0.000 1.230 97 Y HN 0.520 nan 8.280 nan 0.000 0.455 98 K N 2.024 122.547 120.400 0.205 0.000 2.276 98 K HA 0.309 4.628 4.320 -0.001 0.000 0.285 98 K C -0.856 175.848 176.600 0.174 0.000 1.062 98 K CA -0.069 56.306 56.287 0.148 0.000 0.918 98 K CB 0.869 33.428 32.500 0.099 0.000 1.055 98 K HN 0.731 nan 8.250 nan 0.000 0.477 99 T N 3.364 118.010 114.554 0.153 0.000 2.743 99 T HA 0.275 4.625 4.350 -0.001 0.000 0.293 99 T C -0.434 174.325 174.700 0.098 0.000 0.945 99 T CA -0.184 62.008 62.100 0.153 0.000 1.030 99 T CB 0.726 69.698 68.868 0.172 0.000 0.912 99 T HN 0.391 nan 8.240 nan 0.000 0.483 100 T N 4.544 119.151 114.554 0.089 0.000 2.840 100 T HA 0.322 4.672 4.350 -0.001 0.000 0.287 100 T C -0.298 174.429 174.700 0.044 0.000 0.991 100 T CA -0.814 61.319 62.100 0.056 0.000 0.964 100 T CB 1.322 70.223 68.868 0.055 0.000 0.954 100 T HN 0.474 nan 8.240 nan 0.000 0.438 101 Q N 2.353 122.164 119.800 0.018 0.000 2.294 101 Q HA 0.622 4.962 4.340 -0.001 0.000 0.257 101 Q C -0.052 175.959 176.000 0.018 0.000 0.955 101 Q CA -0.716 55.093 55.803 0.010 0.000 0.936 101 Q CB 1.395 30.112 28.738 -0.035 0.000 1.188 101 Q HN 0.642 nan 8.270 nan 0.000 0.420 102 V N -0.685 119.248 119.914 0.031 0.000 3.130 102 V HA 0.565 4.684 4.120 -0.001 0.000 0.310 102 V C -1.001 175.109 176.094 0.026 0.000 1.158 102 V CA -1.181 61.135 62.300 0.027 0.000 1.029 102 V CB 2.408 34.252 31.823 0.034 0.000 1.057 102 V HN 0.692 nan 8.190 nan 0.000 0.436 103 E N 1.252 121.460 120.200 0.012 0.000 2.155 103 E HA 0.659 5.008 4.350 -0.001 0.000 0.264 103 E C -1.111 175.477 176.600 -0.019 0.000 0.886 103 E CA -0.634 55.762 56.400 -0.007 0.000 0.752 103 E CB 2.091 31.778 29.700 -0.022 0.000 1.133 103 E HN 0.634 nan 8.360 nan 0.000 0.414 104 K N 1.295 121.682 120.400 -0.022 0.000 2.512 104 K HA 0.366 4.685 4.320 -0.001 0.000 0.263 104 K C -0.801 175.764 176.600 -0.059 0.000 0.966 104 K CA -0.948 55.334 56.287 -0.008 0.000 0.851 104 K CB 1.802 34.346 32.500 0.073 0.000 1.395 104 K HN 0.453 nan 8.250 nan 0.000 0.440 105 H N 1.627 120.721 119.070 0.040 0.000 2.707 105 H HA 0.171 4.727 4.556 -0.000 0.000 0.359 105 H C 0.134 175.479 175.328 0.027 0.000 1.113 105 H CA 0.206 56.271 56.048 0.028 0.000 1.422 105 H CB 0.620 30.389 29.762 0.012 0.000 1.443 105 H HN 0.475 nan 8.280 nan 0.000 0.591 106 I N 0.142 120.780 120.570 0.113 0.000 2.525 106 I HA 0.506 4.675 4.170 -0.001 0.000 0.301 106 I C -0.532 175.509 176.117 -0.127 0.000 0.992 106 I CA -0.890 60.401 61.300 -0.016 0.000 1.162 106 I CB 1.545 39.570 38.000 0.042 0.000 1.332 106 I HN 0.319 nan 8.210 nan 0.000 0.458 107 I N 6.107 126.472 120.570 -0.342 0.000 2.418 107 I HA 0.485 4.654 4.170 -0.001 0.000 0.287 107 I C -0.429 175.436 176.117 -0.420 0.000 1.008 107 I CA -0.926 60.216 61.300 -0.263 0.000 1.104 107 I CB 1.939 39.831 38.000 -0.180 0.000 1.264 107 I HN 0.570 nan 8.210 nan 0.000 0.438 108 V N 2.778 122.571 119.914 -0.202 0.000 2.914 108 V HA 0.911 5.031 4.120 -0.001 0.000 0.314 108 V C -0.019 176.094 176.094 0.032 0.000 1.084 108 V CA -0.754 61.465 62.300 -0.136 0.000 0.963 108 V CB 1.712 33.489 31.823 -0.076 0.000 1.025 108 V HN 0.742 nan 8.190 nan 0.000 0.432 109 A N 2.084 124.953 122.820 0.081 0.000 2.331 109 A HA 0.700 5.020 4.320 -0.001 0.000 0.283 109 A C -0.025 177.637 177.584 0.130 0.000 1.142 109 A CA -0.270 51.840 52.037 0.122 0.000 0.812 109 A CB 0.265 19.332 19.000 0.112 0.000 1.074 109 A HN 1.165 nan 8.150 nan 0.000 0.497 110 c N 1.680 120.381 118.600 0.169 0.000 2.379 110 c HA 0.916 5.486 4.570 -0.001 0.000 0.323 110 c C 0.822 174.967 174.090 0.091 0.000 1.262 110 c CA 0.046 56.438 56.329 0.106 0.000 1.581 110 c CB 0.705 43.240 42.510 0.043 0.000 2.221 110 c HN 1.186 nan 8.230 nan 0.000 0.497 111 G N 0.921 109.752 108.800 0.052 0.000 2.682 111 G HA2 0.810 4.770 3.960 -0.001 0.000 0.290 111 G HA3 0.810 4.770 3.960 -0.001 0.000 0.290 111 G C -0.407 174.508 174.900 0.024 0.000 1.425 111 G CA 0.404 45.528 45.100 0.041 0.000 0.807 111 G HN 1.718 nan 8.290 nan 0.000 0.482 112 G N -0.661 108.151 108.800 0.020 0.000 2.760 112 G HA2 0.067 4.027 3.960 -0.001 0.000 0.246 112 G HA3 0.067 4.027 3.960 -0.001 0.000 0.246 112 G C -0.686 174.219 174.900 0.008 0.000 1.359 112 G CA -0.080 45.028 45.100 0.013 0.000 0.861 112 G HN 0.863 nan 8.290 nan 0.000 0.541 113 K N 1.314 121.717 120.400 0.005 0.000 2.613 113 K HA 0.457 4.776 4.320 -0.001 0.000 0.248 113 K C -2.023 174.577 176.600 -0.000 0.000 0.959 113 K CA -1.313 54.974 56.287 0.002 0.000 0.855 113 K CB 2.205 34.707 32.500 0.003 0.000 1.143 113 K HN 0.659 nan 8.250 nan 0.000 0.437 114 P HA 0.022 nan 4.420 nan 0.000 0.270 114 P C -0.417 176.876 177.300 -0.012 0.000 1.223 114 P CA -0.449 62.645 63.100 -0.010 0.000 0.785 114 P CB 0.952 32.644 31.700 -0.013 0.000 0.923 115 S N 0.583 116.270 115.700 -0.022 0.000 2.430 115 S HA 0.372 4.841 4.470 -0.001 0.000 0.282 115 S C 0.076 174.650 174.600 -0.043 0.000 1.186 115 S CA -0.628 57.556 58.200 -0.026 0.000 1.060 115 S CB -0.950 62.227 63.200 -0.039 0.000 0.966 115 S HN 0.392 nan 8.310 nan 0.000 0.501 116 V N 3.158 123.059 119.914 -0.021 0.000 3.102 116 V HA 0.775 4.895 4.120 -0.001 0.000 0.312 116 V C -2.993 173.102 176.094 0.002 0.000 1.135 116 V CA -3.061 59.228 62.300 -0.019 0.000 1.022 116 V CB 1.142 32.962 31.823 -0.005 0.000 1.056 116 V HN 0.526 nan 8.190 nan 0.000 0.436 117 P HA 0.228 nan 4.420 nan 0.000 0.267 117 P C 0.514 177.846 177.300 0.054 0.000 1.205 117 P CA 0.406 63.527 63.100 0.036 0.000 0.765 117 P CB 0.879 32.602 31.700 0.038 0.000 0.828 118 V N -0.155 119.808 119.914 0.080 0.000 3.548 118 V HA 0.318 4.437 4.120 -0.001 0.000 0.279 118 V C 0.333 176.526 176.094 0.166 0.000 1.446 118 V CA 0.512 62.870 62.300 0.096 0.000 1.023 118 V CB -0.409 31.461 31.823 0.078 0.000 0.820 118 V HN 0.556 nan 8.190 nan 0.000 0.438 119 H N -0.519 118.577 119.070 0.044 0.000 3.038 119 H HA 0.430 4.986 4.556 -0.000 0.000 0.362 119 H C -2.244 173.130 175.328 0.076 0.000 1.167 119 H CA -0.574 55.508 56.048 0.057 0.000 1.197 119 H CB 2.613 32.394 29.762 0.032 0.000 1.840 119 H HN 0.211 nan 8.280 nan 0.000 0.540 120 F N 4.021 123.670 119.950 -0.502 0.000 2.391 120 F HA 0.126 4.653 4.527 -0.000 0.000 0.359 120 F C 0.733 176.323 175.800 -0.350 0.000 1.122 120 F CA -0.145 57.660 58.000 -0.325 0.000 1.120 120 F CB 0.838 39.666 39.000 -0.286 0.000 1.142 120 F HN 0.676 nan 8.300 nan 0.000 0.483 121 D N 3.578 123.751 120.400 -0.379 0.000 2.197 121 D HA 0.362 5.001 4.640 -0.001 0.000 0.212 121 D C -0.339 175.916 176.300 -0.075 0.000 0.963 121 D CA 1.093 55.042 54.000 -0.085 0.000 0.864 121 D CB 0.439 41.211 40.800 -0.047 0.000 1.009 121 D HN 0.568 nan 8.370 nan 0.000 0.479 122 A N -0.997 121.655 122.820 -0.280 0.000 2.586 122 A HA 0.573 4.892 4.320 -0.001 0.000 0.291 122 A C -1.277 176.269 177.584 -0.062 0.000 1.062 122 A CA -0.387 51.623 52.037 -0.045 0.000 0.666 122 A CB 1.037 20.023 19.000 -0.024 0.000 1.281 122 A HN 0.149 nan 8.150 nan 0.000 0.421 123 S N -0.142 115.656 115.700 0.163 0.000 2.503 123 S HA 0.874 5.344 4.470 -0.001 0.000 0.301 123 S C -0.059 174.605 174.600 0.106 0.000 1.087 123 S CA 0.029 58.328 58.200 0.164 0.000 1.042 123 S CB 1.110 64.465 63.200 0.257 0.000 1.043 123 S HN 2.213 nan 8.310 nan 0.000 0.489 124 V N 0.000 119.980 119.914 0.110 0.000 2.409 124 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 124 V CA 0.000 62.358 62.300 0.097 0.000 1.235 124 V CB 0.000 31.853 31.823 0.050 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556