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 1r5c_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 0.015 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 2.688 122.898 120.200 0.016 0.000 2.384 2 E HA 0.179 4.539 4.350 0.017 0.000 0.266 2 E C -0.377 176.237 176.600 0.024 0.000 1.012 2 E CA -0.119 56.292 56.400 0.019 0.000 0.901 2 E CB 0.613 30.324 29.700 0.018 0.000 0.967 2 E HN 0.627 nan 8.360 nan 0.000 0.435 3 S N 3.114 118.829 115.700 0.026 0.000 2.585 3 S HA 0.237 4.717 4.470 0.017 0.000 0.273 3 S C 1.121 175.749 174.600 0.045 0.000 1.339 3 S CA -0.162 58.056 58.200 0.030 0.000 1.028 3 S CB 1.639 64.855 63.200 0.026 0.000 0.906 3 S HN 0.659 nan 8.310 nan 0.000 0.528 4 A N 2.862 125.709 122.820 0.046 0.000 1.908 4 A HA 0.080 4.411 4.320 0.017 0.000 0.218 4 A C 2.444 180.088 177.584 0.099 0.000 1.181 4 A CA 1.969 54.046 52.037 0.066 0.000 0.627 4 A CB -1.722 17.305 19.000 0.045 0.000 0.818 4 A HN 1.437 nan 8.150 nan 0.000 0.445 5 A N -0.281 122.581 122.820 0.071 0.000 1.908 5 A HA 0.132 4.462 4.320 0.017 0.000 0.218 5 A C 2.498 180.166 177.584 0.140 0.000 1.181 5 A CA 2.227 54.317 52.037 0.089 0.000 0.627 5 A CB -0.975 18.049 19.000 0.041 0.000 0.818 5 A HN 1.093 nan 8.150 nan 0.000 0.445 6 A N -0.425 122.451 122.820 0.093 0.000 1.930 6 A HA -0.111 4.219 4.320 0.017 0.000 0.217 6 A C 2.119 179.752 177.584 0.081 0.000 1.175 6 A CA 1.846 53.928 52.037 0.075 0.000 0.627 6 A CB -0.414 18.611 19.000 0.042 0.000 0.815 6 A HN 0.551 nan 8.150 nan 0.000 0.443 7 K N -1.405 119.049 120.400 0.090 0.000 2.097 7 K HA -0.161 4.169 4.320 0.017 0.000 0.206 7 K C 1.761 178.424 176.600 0.105 0.000 1.049 7 K CA 1.638 57.970 56.287 0.075 0.000 0.933 7 K CB -0.317 32.230 32.500 0.079 0.000 0.717 7 K HN 0.425 nan 8.250 nan 0.000 0.442 8 F N 2.076 122.062 119.950 0.060 0.000 2.146 8 F HA -0.119 4.418 4.527 0.017 0.000 0.298 8 F C 1.782 177.643 175.800 0.101 0.000 1.096 8 F CA 1.556 59.632 58.000 0.127 0.000 1.275 8 F CB 0.078 39.137 39.000 0.099 0.000 1.008 8 F HN 0.113 nan 8.300 nan 0.000 0.480 9 E N 0.076 120.362 120.200 0.144 0.000 2.051 9 E HA -0.257 4.103 4.350 0.017 0.000 0.192 9 E C 2.307 178.857 176.600 -0.083 0.000 0.991 9 E CA 1.221 57.644 56.400 0.038 0.000 0.799 9 E CB -0.348 29.407 29.700 0.093 0.000 0.748 9 E HN 0.410 nan 8.360 nan 0.000 0.449 10 R N 1.131 121.589 120.500 -0.069 0.000 2.081 10 R HA -0.177 4.173 4.340 0.017 0.000 0.235 10 R C 2.080 178.268 176.300 -0.187 0.000 1.131 10 R CA 1.626 57.667 56.100 -0.099 0.000 0.960 10 R CB 0.029 30.291 30.300 -0.065 0.000 0.856 10 R HN 0.198 nan 8.270 nan 0.000 0.436 11 Q N -1.434 118.194 119.800 -0.286 0.000 2.269 11 Q HA -0.051 4.299 4.340 0.017 0.000 0.201 11 Q C 0.921 176.443 176.000 -0.797 0.000 0.946 11 Q CA 0.794 56.286 55.803 -0.519 0.000 0.877 11 Q CB 0.466 28.849 28.738 -0.592 0.000 0.963 11 Q HN 0.607 nan 8.270 nan 0.000 0.472 12 H N -1.912 116.900 119.070 -0.430 0.000 3.233 12 H HA 0.258 4.825 4.556 0.017 0.000 0.263 12 H C 0.001 175.124 175.328 -0.342 0.000 1.168 12 H CA -0.009 55.755 56.048 -0.474 0.000 1.159 12 H CB 0.980 30.232 29.762 -0.849 0.000 1.593 12 H HN 0.088 nan 8.280 nan 0.000 0.580 13 M N 1.286 120.776 119.600 -0.183 0.000 2.205 13 M HA 0.210 4.700 4.480 0.017 0.000 0.344 13 M C -0.465 175.806 176.300 -0.048 0.000 1.085 13 M CA -0.237 55.021 55.300 -0.069 0.000 1.001 13 M CB 1.739 34.334 32.600 -0.008 0.000 1.626 13 M HN -0.044 nan 8.290 nan 0.000 0.442 14 D N 1.756 122.142 120.400 -0.024 0.000 2.849 14 D HA 0.236 4.886 4.640 0.017 0.000 0.314 14 D C -0.882 175.416 176.300 -0.003 0.000 1.210 14 D CA 0.051 54.040 54.000 -0.019 0.000 0.756 14 D CB 0.755 41.540 40.800 -0.026 0.000 1.222 14 D HN 0.363 nan 8.370 nan 0.000 0.521 15 S N -0.365 115.337 115.700 0.004 0.000 2.564 15 S HA 0.489 4.969 4.470 0.017 0.000 0.278 15 S C 1.243 175.847 174.600 0.006 0.000 1.333 15 S CA 0.237 58.443 58.200 0.010 0.000 1.048 15 S CB 1.206 64.416 63.200 0.016 0.000 0.900 15 S HN 0.616 nan 8.310 nan 0.000 0.505 16 G N 2.210 111.014 108.800 0.007 0.000 2.338 16 G HA2 -0.268 3.703 3.960 0.017 0.000 0.296 16 G HA3 -0.268 3.703 3.960 0.017 0.000 0.296 16 G C -0.312 174.591 174.900 0.005 0.000 1.040 16 G CA 0.239 45.342 45.100 0.006 0.000 1.004 16 G HN 0.768 nan 8.290 nan 0.000 0.509 17 N N -0.857 117.846 118.700 0.004 0.000 2.578 17 N HA 0.503 5.254 4.740 0.017 0.000 0.282 17 N C -0.304 175.208 175.510 0.004 0.000 1.119 17 N CA 0.081 53.134 53.050 0.004 0.000 0.948 17 N CB 1.280 39.767 38.487 -0.000 0.000 1.546 17 N HN 0.441 nan 8.380 nan 0.000 0.525 18 S N 2.675 118.379 115.700 0.006 0.000 2.475 18 S HA 0.427 4.907 4.470 0.017 0.000 0.281 18 S C -1.838 172.764 174.600 0.004 0.000 1.198 18 S CA -0.985 57.218 58.200 0.005 0.000 1.063 18 S CB 1.708 64.912 63.200 0.006 0.000 0.972 18 S HN 0.409 nan 8.310 nan 0.000 0.486 19 P HA -0.030 nan 4.420 nan 0.000 0.220 19 P C 0.469 177.769 177.300 0.001 0.000 1.148 19 P CA 0.768 63.867 63.100 -0.001 0.000 0.803 19 P CB -0.076 31.622 31.700 -0.004 0.000 0.782 20 S N -1.439 114.262 115.700 0.002 0.000 3.700 20 S HA 0.451 4.931 4.470 0.017 0.000 0.192 20 S C 0.105 174.708 174.600 0.005 0.000 1.430 20 S CA -0.475 57.725 58.200 0.001 0.000 0.999 20 S CB -0.568 62.632 63.200 -0.001 0.000 1.411 20 S HN -0.091 nan 8.310 nan 0.000 0.491 21 S N 0.671 116.377 115.700 0.009 0.000 2.720 21 S HA 0.430 4.910 4.470 0.017 0.000 0.278 21 S C 0.621 175.236 174.600 0.025 0.000 1.172 21 S CA -0.640 57.569 58.200 0.016 0.000 1.019 21 S CB 1.333 64.545 63.200 0.019 0.000 1.049 21 S HN 0.400 nan 8.310 nan 0.000 0.483 22 S N 2.524 118.235 115.700 0.019 0.000 2.436 22 S HA -0.071 4.409 4.470 0.017 0.000 0.228 22 S C 2.102 176.733 174.600 0.053 0.000 1.014 22 S CA 1.128 59.341 58.200 0.021 0.000 0.950 22 S CB -0.111 63.082 63.200 -0.011 0.000 0.784 22 S HN 0.932 nan 8.310 nan 0.000 0.504 23 S N 2.215 117.946 115.700 0.052 0.000 2.474 23 S HA 0.018 4.498 4.470 0.017 0.000 0.235 23 S C 1.465 176.125 174.600 0.100 0.000 0.997 23 S CA 0.605 58.848 58.200 0.071 0.000 0.949 23 S CB -0.402 62.829 63.200 0.052 0.000 0.766 23 S HN 0.429 nan 8.310 nan 0.000 0.517 24 N N 0.067 118.820 118.700 0.090 0.000 2.494 24 N HA -0.028 4.723 4.740 0.017 0.000 0.182 24 N C 1.187 176.753 175.510 0.093 0.000 1.076 24 N CA 0.425 53.524 53.050 0.082 0.000 0.908 24 N CB -0.256 38.258 38.487 0.046 0.000 0.967 24 N HN 0.590 nan 8.380 nan 0.000 0.449 25 Y N 1.567 121.861 120.300 -0.010 0.000 2.030 25 Y HA -0.407 4.154 4.550 0.018 0.000 0.272 25 Y C 2.610 178.483 175.900 -0.045 0.000 1.185 25 Y CA 1.894 59.967 58.100 -0.045 0.000 1.120 25 Y CB -0.759 37.670 38.460 -0.051 0.000 0.955 25 Y HN 0.096 nan 8.280 nan 0.000 0.495 26 c N 0.913 119.566 118.600 0.088 0.000 2.398 26 c HA -0.245 4.335 4.570 0.017 0.000 0.276 26 c C 2.567 176.614 174.090 -0.071 0.000 1.222 26 c CA 1.419 57.741 56.329 -0.012 0.000 1.746 26 c CB -1.488 41.122 42.510 0.167 0.000 2.039 26 c HN 0.672 nan 8.230 nan 0.000 0.470 27 N N 1.015 119.766 118.700 0.085 0.000 2.069 27 N HA -0.093 4.657 4.740 0.017 0.000 0.191 27 N C 1.642 177.156 175.510 0.006 0.000 1.031 27 N CA 1.345 54.483 53.050 0.146 0.000 0.852 27 N CB -0.592 37.970 38.487 0.124 0.000 1.018 27 N HN 0.513 nan 8.380 nan 0.000 0.423 28 L N 0.095 121.263 121.223 -0.091 0.000 2.072 28 L HA -0.041 4.310 4.340 0.017 0.000 0.205 28 L C 2.403 179.133 176.870 -0.234 0.000 1.079 28 L CA 0.757 55.513 54.840 -0.140 0.000 0.752 28 L CB -0.320 41.651 42.059 -0.148 0.000 0.906 28 L HN 0.128 nan 8.230 nan 0.000 0.436 29 M N -0.813 118.522 119.600 -0.442 0.000 2.117 29 M HA -0.172 4.319 4.480 0.017 0.000 0.262 29 M C 2.390 178.533 176.300 -0.261 0.000 1.065 29 M CA 1.717 56.669 55.300 -0.579 0.000 1.114 29 M CB -0.651 31.174 32.600 -1.292 0.000 1.361 29 M HN 0.234 nan 8.290 nan 0.000 0.408 30 M N -0.969 118.530 119.600 -0.168 0.000 2.159 30 M HA -0.214 4.276 4.480 0.017 0.000 0.263 30 M C 2.572 178.864 176.300 -0.013 0.000 1.063 30 M CA 1.293 56.543 55.300 -0.083 0.000 1.110 30 M CB -1.798 30.590 32.600 -0.353 0.000 1.374 30 M HN 0.499 nan 8.290 nan 0.000 0.411 31 C N -0.284 119.007 119.300 -0.016 0.000 2.489 31 C HA -0.149 4.321 4.460 0.017 0.000 0.279 31 C C 3.233 178.213 174.990 -0.017 0.000 1.266 31 C CA 1.205 60.229 59.018 0.010 0.000 1.707 31 C CB -1.231 26.511 27.740 0.005 0.000 2.059 31 C HN 0.727 nan 8.230 nan 0.000 0.481 32 C N 2.073 121.336 119.300 -0.061 0.000 2.413 32 C HA -0.006 4.465 4.460 0.017 0.000 0.277 32 C C 2.556 177.526 174.990 -0.034 0.000 1.265 32 C CA 1.016 59.996 59.018 -0.064 0.000 1.752 32 C CB -1.536 26.136 27.740 -0.113 0.000 1.998 32 C HN 0.656 nan 8.230 nan 0.000 0.489 33 R N 0.637 121.127 120.500 -0.016 0.000 2.363 33 R HA 0.095 4.445 4.340 0.017 0.000 0.236 33 R C 0.537 176.859 176.300 0.037 0.000 0.966 33 R CA 0.087 56.207 56.100 0.033 0.000 1.100 33 R CB -0.452 29.920 30.300 0.121 0.000 1.125 33 R HN 0.571 nan 8.270 nan 0.000 0.514 34 K N -0.243 120.172 120.400 0.025 0.000 3.117 34 K HA -0.186 4.145 4.320 0.017 0.000 0.269 34 K C 0.346 176.969 176.600 0.037 0.000 1.098 34 K CA 0.851 57.156 56.287 0.031 0.000 0.785 34 K CB -1.860 30.655 32.500 0.025 0.000 1.242 34 K HN 0.318 nan 8.250 nan 0.000 0.491 35 M N -0.258 119.367 119.600 0.043 0.000 2.475 35 M HA 0.008 4.498 4.480 0.017 0.000 0.283 35 M C 0.910 177.265 176.300 0.091 0.000 1.165 35 M CA 0.560 55.885 55.300 0.041 0.000 0.976 35 M CB 0.494 33.094 32.600 0.001 0.000 1.428 35 M HN 0.211 nan 8.290 nan 0.000 0.495 36 T N -3.335 111.291 114.554 0.119 0.000 3.288 36 T HA 0.309 4.669 4.350 0.017 0.000 0.293 36 T C 0.057 174.894 174.700 0.227 0.000 1.008 36 T CA -0.515 61.702 62.100 0.196 0.000 0.929 36 T CB 0.147 69.153 68.868 0.229 0.000 1.152 36 T HN 0.230 nan 8.240 nan 0.000 0.517 37 Q N 0.592 120.475 119.800 0.138 0.000 2.271 37 Q HA 0.558 4.908 4.340 0.017 0.000 0.258 37 Q C 1.071 177.094 176.000 0.039 0.000 0.936 37 Q CA -0.228 55.657 55.803 0.136 0.000 0.909 37 Q CB 1.622 30.409 28.738 0.081 0.000 1.253 37 Q HN 0.462 nan 8.270 nan 0.000 0.440 38 G N 2.979 111.793 108.800 0.023 0.000 2.640 38 G HA2 -0.342 3.628 3.960 0.017 0.000 0.226 38 G HA3 -0.342 3.628 3.960 0.017 0.000 0.226 38 G C 0.034 174.500 174.900 -0.724 0.000 1.222 38 G CA 0.656 45.643 45.100 -0.189 0.000 0.729 38 G HN 0.681 nan 8.290 nan 0.000 0.516 39 K N -1.502 118.499 120.400 -0.665 0.000 2.711 39 K HA 0.574 4.904 4.320 0.017 0.000 0.294 39 K C -0.830 175.666 176.600 -0.174 0.000 1.037 39 K CA -0.535 55.285 56.287 -0.779 0.000 0.858 39 K CB 0.287 32.514 32.500 -0.453 0.000 1.521 39 K HN 0.447 nan 8.250 nan 0.000 0.386 40 c N 1.508 120.104 118.600 -0.006 0.000 2.499 40 c HA 0.321 4.901 4.570 0.017 0.000 0.386 40 c C 0.180 174.346 174.090 0.127 0.000 1.293 40 c CA -0.407 56.009 56.329 0.145 0.000 1.884 40 c CB -0.283 42.297 42.510 0.116 0.000 2.509 40 c HN 0.754 nan 8.230 nan 0.000 0.566 41 K N 4.394 124.907 120.400 0.189 0.000 2.378 41 K HA 0.117 4.447 4.320 0.017 0.000 0.288 41 K C -1.554 175.175 176.600 0.214 0.000 1.057 41 K CA -0.904 55.460 56.287 0.128 0.000 0.971 41 K CB 0.729 33.265 32.500 0.060 0.000 0.975 41 K HN 0.361 nan 8.250 nan 0.000 0.475 42 P HA -0.202 nan 4.420 nan 0.000 0.215 42 P C -0.459 176.944 177.300 0.173 0.000 1.163 42 P CA 0.892 64.072 63.100 0.132 0.000 0.894 42 P CB 0.217 31.959 31.700 0.069 0.000 0.791 43 V N -1.571 118.401 119.914 0.097 0.000 2.925 43 V HA 0.569 4.700 4.120 0.017 0.000 0.311 43 V C -0.691 175.364 176.094 -0.064 0.000 1.104 43 V CA -0.640 61.687 62.300 0.044 0.000 0.954 43 V CB 1.963 33.807 31.823 0.034 0.000 1.022 43 V HN -0.002 nan 8.190 nan 0.000 0.427 44 N N 0.602 119.200 118.700 -0.171 0.000 2.521 44 N HA 0.488 5.238 4.740 0.017 0.000 0.269 44 N C -1.235 173.957 175.510 -0.531 0.000 1.079 44 N CA -0.273 52.552 53.050 -0.375 0.000 0.980 44 N CB 2.191 40.406 38.487 -0.454 0.000 1.667 44 N HN 0.680 nan 8.380 nan 0.000 0.498 45 T N 2.584 116.680 114.554 -0.763 0.000 2.824 45 T HA 0.527 4.887 4.350 0.017 0.000 0.280 45 T C -0.947 173.196 174.700 -0.927 0.000 0.995 45 T CA -0.082 61.522 62.100 -0.828 0.000 1.009 45 T CB 0.296 68.380 68.868 -1.306 0.000 0.955 45 T HN 0.248 nan 8.240 nan 0.000 0.452 46 F N 1.636 121.387 119.950 -0.333 0.000 2.458 46 F HA 0.542 5.079 4.527 0.016 0.000 0.336 46 F C -0.027 175.489 175.800 -0.475 0.000 1.114 46 F CA -1.034 56.802 58.000 -0.273 0.000 0.987 46 F CB 1.492 40.478 39.000 -0.022 0.000 1.130 46 F HN 0.186 nan 8.300 nan 0.000 0.458 47 V N 4.018 123.808 119.914 -0.207 0.000 2.394 47 V HA 0.211 4.342 4.120 0.017 0.000 0.282 47 V C 0.395 176.338 176.094 -0.252 0.000 1.031 47 V CA -0.619 61.531 62.300 -0.251 0.000 0.881 47 V CB 1.170 32.969 31.823 -0.041 0.000 0.982 47 V HN 0.740 nan 8.190 nan 0.000 0.451 48 H N 1.150 120.254 119.070 0.057 0.000 2.575 48 H HA 0.264 4.830 4.556 0.016 0.000 0.267 48 H C 0.759 176.101 175.328 0.022 0.000 0.966 48 H CA -0.146 55.920 56.048 0.030 0.000 1.165 48 H CB 0.524 30.280 29.762 -0.009 0.000 1.433 48 H HN 0.585 nan 8.280 nan 0.000 0.544 49 E N 1.466 121.716 120.200 0.083 0.000 2.397 49 E HA 0.068 4.428 4.350 0.017 0.000 0.254 49 E C 0.728 177.361 176.600 0.054 0.000 1.231 49 E CA -0.150 56.285 56.400 0.059 0.000 0.954 49 E CB 0.778 30.501 29.700 0.038 0.000 1.024 49 E HN 0.248 nan 8.360 nan 0.000 0.481 50 S N 0.130 115.854 115.700 0.040 0.000 2.584 50 S HA 0.002 4.482 4.470 0.017 0.000 0.270 50 S C 1.139 175.758 174.600 0.032 0.000 1.346 50 S CA -0.653 57.568 58.200 0.034 0.000 1.018 50 S CB 0.636 63.850 63.200 0.024 0.000 0.899 50 S HN 0.476 nan 8.310 nan 0.000 0.542 51 L N 2.283 123.525 121.223 0.031 0.000 2.042 51 L HA 0.016 4.367 4.340 0.017 0.000 0.210 51 L C 2.587 179.468 176.870 0.019 0.000 1.076 51 L CA 2.362 57.219 54.840 0.028 0.000 0.749 51 L CB -1.673 40.402 42.059 0.026 0.000 0.893 51 L HN 0.957 nan 8.230 nan 0.000 0.432 52 A N -0.767 122.061 122.820 0.014 0.000 1.883 52 A HA -0.254 4.076 4.320 0.017 0.000 0.217 52 A C 2.015 179.603 177.584 0.005 0.000 1.186 52 A CA 2.050 54.091 52.037 0.007 0.000 0.624 52 A CB -0.916 18.087 19.000 0.006 0.000 0.822 52 A HN 0.525 nan 8.150 nan 0.000 0.444 53 D N -0.628 119.778 120.400 0.011 0.000 2.178 53 D HA -0.067 4.583 4.640 0.017 0.000 0.202 53 D C 1.989 178.297 176.300 0.012 0.000 0.974 53 D CA 1.201 55.208 54.000 0.011 0.000 0.841 53 D CB -0.223 40.586 40.800 0.015 0.000 0.953 53 D HN 0.235 nan 8.370 nan 0.000 0.478 54 V N 0.679 120.604 119.914 0.018 0.000 2.379 54 V HA -0.155 3.976 4.120 0.017 0.000 0.245 54 V C 2.267 178.365 176.094 0.006 0.000 1.044 54 V CA 1.256 63.569 62.300 0.023 0.000 1.036 54 V CB -0.247 31.600 31.823 0.040 0.000 0.664 54 V HN 0.140 nan 8.190 nan 0.000 0.453 55 K N 0.415 120.814 120.400 -0.001 0.000 2.147 55 K HA -0.118 4.212 4.320 0.017 0.000 0.205 55 K C 2.187 178.760 176.600 -0.045 0.000 1.049 55 K CA 1.402 57.677 56.287 -0.019 0.000 0.936 55 K CB -0.351 32.141 32.500 -0.015 0.000 0.722 55 K HN 0.472 nan 8.250 nan 0.000 0.446 56 A N 0.930 123.730 122.820 -0.033 0.000 2.067 56 A HA -0.077 4.253 4.320 0.017 0.000 0.219 56 A C 2.168 179.717 177.584 -0.059 0.000 1.158 56 A CA 0.943 52.954 52.037 -0.044 0.000 0.661 56 A CB -0.378 18.609 19.000 -0.022 0.000 0.801 56 A HN 0.066 nan 8.150 nan 0.000 0.452 57 V N -0.943 118.946 119.914 -0.042 0.000 2.594 57 V HA -0.300 3.831 4.120 0.017 0.000 0.253 57 V C 2.318 178.345 176.094 -0.113 0.000 1.069 57 V CA 1.786 64.070 62.300 -0.027 0.000 1.082 57 V CB -1.168 30.660 31.823 0.009 0.000 0.680 57 V HN 0.709 nan 8.190 nan 0.000 0.469 58 c N 0.787 119.251 118.600 -0.226 0.000 2.443 58 c HA -0.038 4.543 4.570 0.017 0.000 0.290 58 c C 2.517 176.156 174.090 -0.752 0.000 1.476 58 c CA 1.141 57.121 56.329 -0.582 0.000 1.772 58 c CB -1.517 40.770 42.510 -0.372 0.000 1.714 58 c HN 0.736 nan 8.230 nan 0.000 0.562 59 S N -1.513 113.978 115.700 -0.348 0.000 2.602 59 S HA 0.233 4.713 4.470 0.017 0.000 0.240 59 S C 0.305 174.859 174.600 -0.077 0.000 0.992 59 S CA -0.376 57.695 58.200 -0.216 0.000 0.971 59 S CB 0.044 63.170 63.200 -0.123 0.000 0.855 59 S HN 0.701 nan 8.310 nan 0.000 0.481 60 Q N 1.331 121.116 119.800 -0.025 0.000 2.997 60 Q HA 0.399 4.749 4.340 0.017 0.000 0.195 60 Q C -0.440 175.673 176.000 0.188 0.000 1.138 60 Q CA -0.884 54.965 55.803 0.077 0.000 0.552 60 Q CB 0.284 29.059 28.738 0.062 0.000 4.881 60 Q HN 0.262 nan 8.270 nan 0.000 0.330 61 K N 2.124 122.609 120.400 0.142 0.000 2.351 61 K HA -0.017 4.313 4.320 0.017 0.000 0.287 61 K C -0.635 176.009 176.600 0.074 0.000 1.068 61 K CA 0.050 56.394 56.287 0.096 0.000 0.998 61 K CB 0.318 32.834 32.500 0.026 0.000 0.968 61 K HN 0.100 nan 8.250 nan 0.000 0.464 62 K N 4.064 124.472 120.400 0.013 0.000 2.412 62 K HA 0.055 4.386 4.320 0.017 0.000 0.284 62 K C -0.339 176.134 176.600 -0.212 0.000 1.046 62 K CA -0.003 56.136 56.287 -0.247 0.000 0.999 62 K CB 0.474 32.883 32.500 -0.152 0.000 0.941 62 K HN 0.506 nan 8.250 nan 0.000 0.474 63 V N 0.238 119.985 119.914 -0.277 0.000 3.160 63 V HA 0.556 4.687 4.120 0.017 0.000 0.310 63 V C -0.110 175.876 176.094 -0.180 0.000 1.181 63 V CA -0.985 61.209 62.300 -0.175 0.000 1.047 63 V CB 1.830 33.576 31.823 -0.129 0.000 1.068 63 V HN 0.583 nan 8.190 nan 0.000 0.441 64 T N 1.177 115.660 114.554 -0.120 0.000 2.889 64 T HA 0.429 4.790 4.350 0.017 0.000 0.291 64 T C 0.162 174.816 174.700 -0.078 0.000 0.995 64 T CA -0.103 61.939 62.100 -0.097 0.000 1.092 64 T CB 0.690 69.518 68.868 -0.068 0.000 0.954 64 T HN 0.994 nan 8.240 nan 0.000 0.506 65 c N 2.640 121.203 118.600 -0.061 0.000 2.649 65 c HA 0.191 4.771 4.570 0.017 0.000 0.377 65 c C 2.281 176.362 174.090 -0.014 0.000 1.321 65 c CA -0.724 55.591 56.329 -0.024 0.000 2.368 65 c CB -0.022 42.488 42.510 -0.000 0.000 2.597 65 c HN 0.944 nan 8.230 nan 0.000 0.678 66 K N 1.410 121.817 120.400 0.011 0.000 2.147 66 K HA -0.148 4.182 4.320 0.017 0.000 0.205 66 K C 1.406 178.006 176.600 0.001 0.000 1.049 66 K CA 1.720 58.012 56.287 0.009 0.000 0.936 66 K CB -0.175 32.344 32.500 0.031 0.000 0.722 66 K HN 0.773 nan 8.250 nan 0.000 0.446 67 N N -0.420 118.278 118.700 -0.004 0.000 2.370 67 N HA -0.006 4.744 4.740 0.017 0.000 0.198 67 N C 0.911 176.405 175.510 -0.027 0.000 1.156 67 N CA 0.960 53.998 53.050 -0.021 0.000 0.839 67 N CB 0.528 38.990 38.487 -0.041 0.000 0.989 67 N HN 0.243 nan 8.380 nan 0.000 0.468 68 G N -0.770 108.014 108.800 -0.027 0.000 2.253 68 G HA2 -0.322 3.648 3.960 0.017 0.000 0.251 68 G HA3 -0.322 3.648 3.960 0.017 0.000 0.251 68 G C -0.064 174.814 174.900 -0.037 0.000 0.998 68 G CA 0.204 45.285 45.100 -0.030 0.000 0.621 68 G HN 0.508 nan 8.290 nan 0.000 0.524 69 Q N 0.290 120.065 119.800 -0.041 0.000 2.454 69 Q HA 0.430 4.780 4.340 0.017 0.000 0.247 69 Q C 1.550 177.518 176.000 -0.054 0.000 1.028 69 Q CA 0.946 56.723 55.803 -0.044 0.000 0.910 69 Q CB 0.478 29.187 28.738 -0.048 0.000 1.276 69 Q HN 0.499 nan 8.270 nan 0.000 0.489 70 T N -2.594 111.927 114.554 -0.056 0.000 3.134 70 T HA 0.044 4.405 4.350 0.017 0.000 0.260 70 T C 0.415 175.042 174.700 -0.121 0.000 1.027 70 T CA -0.352 61.698 62.100 -0.084 0.000 0.913 70 T CB -0.068 68.760 68.868 -0.066 0.000 1.046 70 T HN 0.573 nan 8.240 nan 0.000 0.553 71 N N 0.652 119.301 118.700 -0.085 0.000 2.378 71 N HA 0.155 4.905 4.740 0.017 0.000 0.243 71 N C -0.493 174.944 175.510 -0.121 0.000 1.137 71 N CA -0.517 52.496 53.050 -0.061 0.000 0.862 71 N CB -0.900 37.622 38.487 0.058 0.000 1.116 71 N HN 0.293 nan 8.380 nan 0.000 0.499 72 c N 0.702 119.131 118.600 -0.284 0.000 2.366 72 c HA 0.559 5.139 4.570 0.017 0.000 0.345 72 c C -0.579 173.158 174.090 -0.588 0.000 1.209 72 c CA -0.446 55.732 56.329 -0.252 0.000 2.050 72 c CB -0.530 41.901 42.510 -0.132 0.000 2.359 72 c HN 0.415 nan 8.230 nan 0.000 0.527 73 Y N 0.888 121.159 120.300 -0.049 0.000 2.477 73 Y HA 0.515 5.075 4.550 0.016 0.000 0.347 73 Y C 0.002 175.861 175.900 -0.070 0.000 0.981 73 Y CA -0.527 57.544 58.100 -0.049 0.000 1.033 73 Y CB 1.191 39.630 38.460 -0.036 0.000 1.245 73 Y HN 0.613 nan 8.280 nan 0.000 0.455 74 Q N 1.913 121.751 119.800 0.064 0.000 2.312 74 Q HA 0.530 4.881 4.340 0.017 0.000 0.263 74 Q C -0.691 175.348 176.000 0.064 0.000 0.995 74 Q CA -0.915 54.900 55.803 0.019 0.000 0.853 74 Q CB 1.440 30.157 28.738 -0.034 0.000 1.300 74 Q HN 0.816 nan 8.270 nan 0.000 0.448 75 S N 2.476 118.226 115.700 0.084 0.000 2.562 75 S HA 0.061 4.542 4.470 0.017 0.000 0.281 75 S C 0.775 175.487 174.600 0.187 0.000 1.333 75 S CA -0.094 58.175 58.200 0.115 0.000 1.052 75 S CB 1.052 64.313 63.200 0.101 0.000 0.884 75 S HN 0.848 nan 8.310 nan 0.000 0.506 76 K N 1.613 122.092 120.400 0.133 0.000 2.148 76 K HA 0.046 4.377 4.320 0.017 0.000 0.204 76 K C 0.456 177.189 176.600 0.223 0.000 1.050 76 K CA 0.750 57.118 56.287 0.135 0.000 0.942 76 K CB -0.191 32.353 32.500 0.075 0.000 0.724 76 K HN 0.425 nan 8.250 nan 0.000 0.446 77 S N 0.710 116.499 115.700 0.149 0.000 2.689 77 S HA 0.264 4.744 4.470 0.017 0.000 0.306 77 S C -0.571 173.885 174.600 -0.240 0.000 1.104 77 S CA -0.799 57.412 58.200 0.018 0.000 0.973 77 S CB 1.825 65.023 63.200 -0.003 0.000 1.121 77 S HN 0.427 nan 8.310 nan 0.000 0.523 78 T N 0.097 114.410 114.554 -0.402 0.000 2.899 78 T HA 0.603 4.963 4.350 0.017 0.000 0.295 78 T C -0.202 174.401 174.700 -0.161 0.000 1.033 78 T CA -0.398 61.451 62.100 -0.417 0.000 1.084 78 T CB 0.025 68.707 68.868 -0.311 0.000 0.979 78 T HN 0.453 nan 8.240 nan 0.000 0.532 79 M N 1.057 120.597 119.600 -0.100 0.000 2.591 79 M HA 0.419 4.909 4.480 0.017 0.000 0.306 79 M C -0.279 176.016 176.300 -0.009 0.000 1.190 79 M CA -0.934 54.348 55.300 -0.030 0.000 0.889 79 M CB 2.767 35.368 32.600 0.002 0.000 1.728 79 M HN 0.547 nan 8.290 nan 0.000 0.458 80 R N 2.481 122.992 120.500 0.018 0.000 2.248 80 R HA 0.573 4.923 4.340 0.017 0.000 0.328 80 R C -0.556 175.763 176.300 0.032 0.000 1.067 80 R CA 0.017 56.151 56.100 0.056 0.000 0.924 80 R CB -0.024 30.334 30.300 0.098 0.000 1.013 80 R HN 0.601 nan 8.270 nan 0.000 0.454 81 I N -2.284 118.291 120.570 0.008 0.000 3.174 81 I HA 0.600 4.781 4.170 0.017 0.000 0.313 81 I C -0.816 175.288 176.117 -0.021 0.000 1.155 81 I CA -0.885 60.332 61.300 -0.139 0.000 0.977 81 I CB 2.909 40.859 38.000 -0.084 0.000 1.248 81 I HN 0.204 nan 8.210 nan 0.000 0.453 82 T N 1.826 116.360 114.554 -0.033 0.000 2.809 82 T HA 0.256 4.616 4.350 0.017 0.000 0.284 82 T C -1.014 173.736 174.700 0.083 0.000 0.992 82 T CA -0.239 61.943 62.100 0.137 0.000 0.957 82 T CB 0.917 69.979 68.868 0.323 0.000 0.942 82 T HN 0.635 nan 8.240 nan 0.000 0.439 83 D N 2.558 122.994 120.400 0.060 0.000 2.280 83 D HA 0.274 4.924 4.640 0.017 0.000 0.243 83 D C -0.710 175.637 176.300 0.077 0.000 1.129 83 D CA -0.324 53.688 54.000 0.021 0.000 0.848 83 D CB 0.798 41.615 40.800 0.029 0.000 1.107 83 D HN 0.461 nan 8.370 nan 0.000 0.471 84 c N 4.799 123.425 118.600 0.044 0.000 2.319 84 c HA 0.573 5.153 4.570 0.017 0.000 0.323 84 c C 0.203 174.374 174.090 0.136 0.000 1.277 84 c CA -0.737 55.647 56.329 0.091 0.000 1.517 84 c CB 0.216 42.712 42.510 -0.024 0.000 2.206 84 c HN 0.569 nan 8.230 nan 0.000 0.486 85 R N 1.612 122.266 120.500 0.257 0.000 2.621 85 R HA 0.340 4.691 4.340 0.017 0.000 0.284 85 R C -0.614 175.840 176.300 0.258 0.000 0.998 85 R CA -0.542 55.710 56.100 0.253 0.000 0.895 85 R CB 1.623 32.000 30.300 0.128 0.000 1.195 85 R HN 0.737 nan 8.270 nan 0.000 0.450 86 E N 1.524 121.812 120.200 0.146 0.000 2.481 86 E HA -0.040 4.320 4.350 0.017 0.000 0.263 86 E C 0.189 176.754 176.600 -0.058 0.000 0.992 86 E CA 0.628 56.951 56.400 -0.129 0.000 0.938 86 E CB 0.654 30.278 29.700 -0.127 0.000 0.933 86 E HN 0.536 nan 8.360 nan 0.000 0.453 87 T N -0.540 113.954 114.554 -0.100 0.000 2.810 87 T HA 0.273 4.633 4.350 0.017 0.000 0.277 87 T C 1.314 175.989 174.700 -0.042 0.000 0.973 87 T CA -0.433 61.641 62.100 -0.043 0.000 0.949 87 T CB 1.286 70.129 68.868 -0.041 0.000 1.075 87 T HN 0.482 nan 8.240 nan 0.000 0.537 88 G N 0.293 109.080 108.800 -0.022 0.000 2.394 88 G HA2 -0.129 3.841 3.960 0.017 0.000 0.215 88 G HA3 -0.129 3.841 3.960 0.017 0.000 0.215 88 G C 1.561 176.447 174.900 -0.024 0.000 1.165 88 G CA 0.628 45.718 45.100 -0.017 0.000 0.784 88 G HN 0.876 nan 8.290 nan 0.000 0.535 89 S N 0.001 115.685 115.700 -0.027 0.000 2.660 89 S HA 0.208 4.688 4.470 0.017 0.000 0.223 89 S C 1.104 175.678 174.600 -0.044 0.000 0.963 89 S CA 0.282 58.465 58.200 -0.028 0.000 0.932 89 S CB -0.017 63.170 63.200 -0.022 0.000 0.775 89 S HN 0.204 nan 8.310 nan 0.000 0.531 90 S N 2.157 117.817 115.700 -0.066 0.000 2.510 90 S HA 0.367 4.848 4.470 0.017 0.000 0.279 90 S C -0.375 174.195 174.600 -0.051 0.000 1.284 90 S CA -0.309 57.834 58.200 -0.096 0.000 1.059 90 S CB 0.162 63.255 63.200 -0.178 0.000 0.901 90 S HN 0.281 nan 8.310 nan 0.000 0.491 91 K N 4.370 124.750 120.400 -0.033 0.000 2.615 91 K HA 0.148 4.478 4.320 0.017 0.000 0.249 91 K C -1.499 175.121 176.600 0.034 0.000 0.977 91 K CA -0.658 55.635 56.287 0.010 0.000 0.833 91 K CB 1.018 33.517 32.500 -0.003 0.000 1.208 91 K HN 0.770 nan 8.250 nan 0.000 0.443 92 Y N 5.948 126.229 120.300 -0.031 0.000 2.712 92 Y HA 0.048 4.607 4.550 0.017 0.000 0.333 92 Y C -1.146 174.748 175.900 -0.010 0.000 1.225 92 Y CA -0.635 57.455 58.100 -0.016 0.000 1.499 92 Y CB 0.814 39.270 38.460 -0.006 0.000 1.288 92 Y HN 0.445 nan 8.280 nan 0.000 0.575 93 P HA 0.056 nan 4.420 nan 0.000 0.257 93 P C -1.013 176.102 177.300 -0.309 0.000 1.325 93 P CA 0.394 62.913 63.100 -0.968 0.000 0.850 93 P CB -0.061 31.052 31.700 -0.978 0.000 1.324 94 N N 0.233 118.830 118.700 -0.170 0.000 3.298 94 N HA 0.138 4.889 4.740 0.017 0.000 0.292 94 N C -0.315 175.159 175.510 -0.059 0.000 1.271 94 N CA -0.500 52.497 53.050 -0.088 0.000 1.184 94 N CB -0.171 38.273 38.487 -0.072 0.000 1.452 94 N HN 0.121 nan 8.380 nan 0.000 0.534 95 c N 1.616 120.198 118.600 -0.030 0.000 2.648 95 c HA 0.498 5.078 4.570 0.017 0.000 0.419 95 c C 0.975 174.958 174.090 -0.179 0.000 1.352 95 c CA -0.720 55.551 56.329 -0.096 0.000 1.816 95 c CB -1.077 41.453 42.510 0.034 0.000 2.598 95 c HN 0.527 nan 8.230 nan 0.000 0.598 96 A N 3.391 125.995 122.820 -0.361 0.000 2.374 96 A HA 0.798 5.128 4.320 0.017 0.000 0.305 96 A C -1.328 175.984 177.584 -0.454 0.000 1.053 96 A CA -0.382 51.502 52.037 -0.255 0.000 0.726 96 A CB 0.650 19.577 19.000 -0.122 0.000 1.229 96 A HN 0.792 nan 8.150 nan 0.000 0.431 97 Y N 1.097 121.421 120.300 0.040 0.000 2.524 97 Y HA 0.569 5.128 4.550 0.015 0.000 0.344 97 Y C 0.414 176.346 175.900 0.054 0.000 1.012 97 Y CA -0.837 57.293 58.100 0.050 0.000 1.068 97 Y CB 1.802 40.301 38.460 0.065 0.000 1.249 97 Y HN 0.547 nan 8.280 nan 0.000 0.468 98 K N 1.415 121.943 120.400 0.212 0.000 2.185 98 K HA 0.411 4.742 4.320 0.017 0.000 0.269 98 K C -1.116 175.587 176.600 0.171 0.000 0.987 98 K CA -0.238 56.136 56.287 0.145 0.000 0.865 98 K CB 1.265 33.824 32.500 0.098 0.000 1.090 98 K HN 0.773 nan 8.250 nan 0.000 0.450 99 T N 3.015 117.659 114.554 0.149 0.000 2.749 99 T HA 0.323 4.683 4.350 0.017 0.000 0.287 99 T C -0.702 174.060 174.700 0.102 0.000 0.970 99 T CA -0.250 61.944 62.100 0.157 0.000 0.980 99 T CB 0.965 69.939 68.868 0.176 0.000 0.924 99 T HN 0.435 nan 8.240 nan 0.000 0.456 100 T N 4.226 118.836 114.554 0.094 0.000 2.847 100 T HA 0.324 4.684 4.350 0.017 0.000 0.291 100 T C -0.280 174.450 174.700 0.051 0.000 0.998 100 T CA -0.696 61.441 62.100 0.061 0.000 0.967 100 T CB 1.441 70.343 68.868 0.057 0.000 0.954 100 T HN 0.469 nan 8.240 nan 0.000 0.441 101 Q N 2.309 122.125 119.800 0.027 0.000 2.295 101 Q HA 0.566 4.916 4.340 0.017 0.000 0.259 101 Q C -0.086 175.929 176.000 0.025 0.000 0.976 101 Q CA -0.498 55.316 55.803 0.019 0.000 0.923 101 Q CB 1.095 29.824 28.738 -0.015 0.000 1.185 101 Q HN 0.639 nan 8.270 nan 0.000 0.410 102 V N -0.048 119.886 119.914 0.033 0.000 3.130 102 V HA 0.588 4.718 4.120 0.017 0.000 0.310 102 V C -1.153 174.954 176.094 0.022 0.000 1.158 102 V CA -0.846 61.470 62.300 0.027 0.000 1.029 102 V CB 2.490 34.332 31.823 0.033 0.000 1.057 102 V HN 0.776 nan 8.190 nan 0.000 0.436 103 E N 1.961 122.166 120.200 0.009 0.000 2.331 103 E HA 0.565 4.925 4.350 0.017 0.000 0.243 103 E C -1.083 175.498 176.600 -0.033 0.000 0.925 103 E CA -0.495 55.898 56.400 -0.013 0.000 0.760 103 E CB 1.511 31.200 29.700 -0.020 0.000 1.254 103 E HN 0.739 nan 8.360 nan 0.000 0.419 104 K N 0.988 121.367 120.400 -0.034 0.000 2.495 104 K HA 0.424 4.755 4.320 0.017 0.000 0.268 104 K C -0.772 175.781 176.600 -0.079 0.000 1.008 104 K CA -1.005 55.261 56.287 -0.036 0.000 0.882 104 K CB 1.636 34.170 32.500 0.057 0.000 1.443 104 K HN 0.386 nan 8.250 nan 0.000 0.447 105 H N 1.417 120.501 119.070 0.024 0.000 2.652 105 H HA 0.216 4.776 4.556 0.008 0.000 0.349 105 H C 0.063 175.390 175.328 -0.002 0.000 1.099 105 H CA -0.017 56.037 56.048 0.010 0.000 1.417 105 H CB 0.705 30.464 29.762 -0.004 0.000 1.457 105 H HN 0.468 nan 8.280 nan 0.000 0.568 106 I N 0.278 120.897 120.570 0.082 0.000 2.607 106 I HA 0.510 4.690 4.170 0.017 0.000 0.305 106 I C -0.497 175.513 176.117 -0.178 0.000 0.995 106 I CA -0.884 60.379 61.300 -0.062 0.000 1.148 106 I CB 1.518 39.511 38.000 -0.011 0.000 1.323 106 I HN 0.327 nan 8.210 nan 0.000 0.461 107 I N 5.783 126.106 120.570 -0.411 0.000 2.418 107 I HA 0.502 4.682 4.170 0.017 0.000 0.287 107 I C -0.430 175.391 176.117 -0.494 0.000 1.008 107 I CA -0.916 60.193 61.300 -0.319 0.000 1.104 107 I CB 1.952 39.814 38.000 -0.229 0.000 1.264 107 I HN 0.575 nan 8.210 nan 0.000 0.438 108 V N 2.622 122.380 119.914 -0.260 0.000 3.001 108 V HA 0.940 5.071 4.120 0.017 0.000 0.314 108 V C -0.181 175.916 176.094 0.005 0.000 1.099 108 V CA -0.748 61.427 62.300 -0.208 0.000 0.989 108 V CB 1.761 33.520 31.823 -0.108 0.000 1.040 108 V HN 0.744 nan 8.190 nan 0.000 0.434 109 A N 1.529 124.401 122.820 0.087 0.000 2.301 109 A HA 0.789 5.119 4.320 0.017 0.000 0.312 109 A C -0.160 177.527 177.584 0.172 0.000 1.182 109 A CA -0.351 51.797 52.037 0.185 0.000 0.826 109 A CB 0.616 19.784 19.000 0.281 0.000 1.134 109 A HN 1.172 nan 8.150 nan 0.000 0.501 110 c N 1.101 119.828 118.600 0.212 0.000 2.493 110 c HA 0.983 5.563 4.570 0.017 0.000 0.326 110 c C 0.810 174.968 174.090 0.113 0.000 1.200 110 c CA 0.080 56.492 56.329 0.140 0.000 1.739 110 c CB 1.134 43.695 42.510 0.085 0.000 2.300 110 c HN 1.250 nan 8.230 nan 0.000 0.500 111 G N 0.132 108.971 108.800 0.064 0.000 2.645 111 G HA2 0.818 4.788 3.960 0.017 0.000 0.292 111 G HA3 0.818 4.788 3.960 0.017 0.000 0.292 111 G C -0.519 174.398 174.900 0.028 0.000 1.415 111 G CA 0.408 45.538 45.100 0.049 0.000 0.785 111 G HN 1.871 nan 8.290 nan 0.000 0.483 112 G N -0.706 108.107 108.800 0.021 0.000 2.746 112 G HA2 0.285 4.256 3.960 0.017 0.000 0.685 112 G HA3 0.285 4.256 3.960 0.017 0.000 0.685 112 G C -1.077 173.827 174.900 0.007 0.000 1.350 112 G CA -0.384 44.724 45.100 0.013 0.000 0.837 112 G HN 0.848 nan 8.290 nan 0.000 0.564 113 K N 1.401 121.803 120.400 0.004 0.000 2.604 113 K HA 0.449 4.780 4.320 0.017 0.000 0.247 113 K C -2.054 174.544 176.600 -0.002 0.000 0.956 113 K CA -1.203 55.084 56.287 -0.000 0.000 0.896 113 K CB 1.383 33.884 32.500 0.001 0.000 1.131 113 K HN 0.564 nan 8.250 nan 0.000 0.440 114 P HA 0.111 nan 4.420 nan 0.000 0.270 114 P C -0.241 177.049 177.300 -0.016 0.000 1.223 114 P CA -0.362 62.730 63.100 -0.014 0.000 0.785 114 P CB 0.588 32.278 31.700 -0.017 0.000 0.923 115 S N 0.824 116.506 115.700 -0.029 0.000 2.443 115 S HA 0.354 4.834 4.470 0.017 0.000 0.284 115 S C -0.043 174.529 174.600 -0.046 0.000 1.206 115 S CA -0.645 57.534 58.200 -0.035 0.000 1.074 115 S CB -0.954 62.206 63.200 -0.067 0.000 0.963 115 S HN 0.326 nan 8.310 nan 0.000 0.501 116 V N 3.607 123.510 119.914 -0.018 0.000 3.046 116 V HA 0.762 4.892 4.120 0.017 0.000 0.316 116 V C -2.929 173.170 176.094 0.009 0.000 1.104 116 V CA -3.096 59.197 62.300 -0.012 0.000 1.006 116 V CB 1.168 32.992 31.823 0.001 0.000 1.058 116 V HN 0.505 nan 8.190 nan 0.000 0.440 117 P HA 0.268 nan 4.420 nan 0.000 0.271 117 P C 0.393 177.729 177.300 0.061 0.000 1.226 117 P CA 0.195 63.321 63.100 0.042 0.000 0.765 117 P CB 0.984 32.708 31.700 0.039 0.000 0.835 118 V N 0.258 120.225 119.914 0.088 0.000 3.398 118 V HA 0.419 4.549 4.120 0.017 0.000 0.298 118 V C -0.157 176.040 176.094 0.172 0.000 1.496 118 V CA 0.101 62.462 62.300 0.101 0.000 1.044 118 V CB -0.879 30.992 31.823 0.081 0.000 0.880 118 V HN 0.638 nan 8.190 nan 0.000 0.443 119 H N -0.531 118.569 119.070 0.051 0.000 3.140 119 H HA 0.532 5.098 4.556 0.018 0.000 0.336 119 H C -2.240 173.138 175.328 0.085 0.000 1.142 119 H CA -0.754 55.331 56.048 0.062 0.000 1.308 119 H CB 1.444 31.227 29.762 0.034 0.000 1.970 119 H HN 0.118 nan 8.280 nan 0.000 0.521 120 F N 4.310 123.918 119.950 -0.571 0.000 2.405 120 F HA 0.265 4.799 4.527 0.012 0.000 0.355 120 F C 0.429 175.715 175.800 -0.857 0.000 1.121 120 F CA -0.102 57.580 58.000 -0.531 0.000 1.112 120 F CB 1.228 40.056 39.000 -0.285 0.000 1.126 120 F HN 0.816 nan 8.300 nan 0.000 0.481 121 D N 3.323 123.192 120.400 -0.885 0.000 2.414 121 D HA 0.425 5.076 4.640 0.017 0.000 0.237 121 D C -0.459 175.711 176.300 -0.216 0.000 0.975 121 D CA 1.093 54.831 54.000 -0.438 0.000 0.917 121 D CB 0.516 41.180 40.800 -0.228 0.000 1.061 121 D HN 0.612 nan 8.370 nan 0.000 0.480 122 A N -1.045 121.537 122.820 -0.396 0.000 2.567 122 A HA 0.559 4.889 4.320 0.017 0.000 0.291 122 A C -1.411 176.105 177.584 -0.114 0.000 1.048 122 A CA -0.333 51.649 52.037 -0.092 0.000 0.661 122 A CB 0.779 19.754 19.000 -0.042 0.000 1.288 122 A HN 0.149 nan 8.150 nan 0.000 0.424 123 S N -0.209 115.552 115.700 0.103 0.000 2.482 123 S HA 0.849 5.329 4.470 0.017 0.000 0.303 123 S C -0.578 174.073 174.600 0.085 0.000 1.091 123 S CA -0.313 57.960 58.200 0.122 0.000 1.057 123 S CB 1.341 64.673 63.200 0.220 0.000 1.031 123 S HN 2.229 nan 8.310 nan 0.000 0.485 124 V N 0.000 119.972 119.914 0.097 0.000 2.409 124 V HA 0.000 4.130 4.120 0.017 0.000 0.244 124 V CA 0.000 62.354 62.300 0.090 0.000 1.235 124 V CB 0.000 31.843 31.823 0.033 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556