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 3bcm_1_A DATA FIRST_RESID 1 DATA SEQUENCE KESAAAKFER QHMDSGXXXX XSSNYcNQMM CCRKMTQGKc KPVNTFVHES DATA SEQUENCE LADVKAVcSQ KKVTcKDGQT 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 0.000 176.607 176.600 0.011 0.000 0.988 1 K CA 0.000 56.293 56.287 0.010 0.000 0.838 1 K CB 0.000 32.507 32.500 0.011 0.000 1.064 2 E N 1.670 121.877 120.200 0.013 0.000 2.316 2 E HA 0.120 4.518 4.350 0.080 0.000 0.275 2 E C -0.443 176.167 176.600 0.018 0.000 1.029 2 E CA -0.213 56.196 56.400 0.015 0.000 0.871 2 E CB 0.780 30.488 29.700 0.015 0.000 1.022 2 E HN 0.546 nan 8.360 nan 0.000 0.418 3 S N 3.051 118.762 115.700 0.018 0.000 2.585 3 S HA 0.197 4.715 4.470 0.080 0.000 0.273 3 S C 1.136 175.749 174.600 0.021 0.000 1.339 3 S CA -0.157 58.052 58.200 0.015 0.000 1.028 3 S CB 1.675 64.882 63.200 0.012 0.000 0.906 3 S HN 0.627 nan 8.310 nan 0.000 0.528 4 A N 2.288 125.113 122.820 0.007 0.000 1.933 4 A HA 0.120 4.488 4.320 0.080 0.000 0.218 4 A C 2.358 179.965 177.584 0.037 0.000 1.175 4 A CA 1.717 53.752 52.037 -0.003 0.000 0.628 4 A CB -1.567 17.393 19.000 -0.067 0.000 0.814 4 A HN 1.336 nan 8.150 nan 0.000 0.444 5 A N -0.353 122.483 122.820 0.027 0.000 1.930 5 A HA 0.233 4.601 4.320 0.080 0.000 0.217 5 A C 2.416 180.069 177.584 0.114 0.000 1.175 5 A CA 1.832 53.902 52.037 0.055 0.000 0.627 5 A CB -0.785 18.220 19.000 0.008 0.000 0.815 5 A HN 1.015 nan 8.150 nan 0.000 0.443 6 A N -0.515 122.350 122.820 0.075 0.000 2.016 6 A HA -0.015 4.353 4.320 0.080 0.000 0.217 6 A C 2.064 179.692 177.584 0.074 0.000 1.162 6 A CA 1.581 53.662 52.037 0.073 0.000 0.662 6 A CB -0.317 18.708 19.000 0.042 0.000 0.812 6 A HN 0.527 nan 8.150 nan 0.000 0.450 7 K N -1.185 119.260 120.400 0.074 0.000 2.062 7 K HA -0.119 4.249 4.320 0.080 0.000 0.205 7 K C 1.769 178.393 176.600 0.039 0.000 1.051 7 K CA 1.431 57.745 56.287 0.044 0.000 0.941 7 K CB -0.314 32.218 32.500 0.052 0.000 0.719 7 K HN 0.396 nan 8.250 nan 0.000 0.440 8 F N 2.320 122.287 119.950 0.029 0.000 2.102 8 F HA -0.169 4.386 4.527 0.046 0.000 0.298 8 F C 1.854 177.709 175.800 0.092 0.000 1.105 8 F CA 1.751 59.822 58.000 0.118 0.000 1.239 8 F CB 0.023 39.100 39.000 0.129 0.000 0.991 8 F HN 0.122 nan 8.300 nan 0.000 0.474 9 E N -0.095 120.269 120.200 0.272 0.000 2.110 9 E HA -0.262 4.136 4.350 0.080 0.000 0.193 9 E C 2.281 178.889 176.600 0.013 0.000 0.988 9 E CA 1.176 57.679 56.400 0.173 0.000 0.804 9 E CB -0.287 29.523 29.700 0.183 0.000 0.745 9 E HN 0.435 nan 8.360 nan 0.000 0.458 10 R N 0.969 121.453 120.500 -0.026 0.000 2.090 10 R HA -0.118 4.271 4.340 0.080 0.000 0.228 10 R C 1.956 178.168 176.300 -0.145 0.000 1.110 10 R CA 1.249 57.320 56.100 -0.048 0.000 0.973 10 R CB 0.127 30.403 30.300 -0.041 0.000 0.869 10 R HN 0.177 nan 8.270 nan 0.000 0.440 11 Q N -1.304 118.263 119.800 -0.388 0.000 2.302 11 Q HA -0.038 4.350 4.340 0.080 0.000 0.202 11 Q C 0.966 176.318 176.000 -1.080 0.000 0.936 11 Q CA 0.728 56.080 55.803 -0.752 0.000 0.886 11 Q CB 0.479 28.580 28.738 -1.061 0.000 0.986 11 Q HN 0.552 nan 8.270 nan 0.000 0.487 12 H N -1.761 117.010 119.070 -0.499 0.000 3.058 12 H HA 0.251 4.850 4.556 0.071 0.000 0.258 12 H C 0.234 175.471 175.328 -0.152 0.000 1.015 12 H CA 0.116 55.842 56.048 -0.537 0.000 1.210 12 H CB 0.836 29.991 29.762 -1.011 0.000 1.481 12 H HN 0.088 nan 8.280 nan 0.000 0.492 13 M N 1.136 120.785 119.600 0.082 0.000 2.264 13 M HA 0.237 4.765 4.480 0.080 0.000 0.352 13 M C -0.496 175.931 176.300 0.212 0.000 1.173 13 M CA -0.153 55.259 55.300 0.186 0.000 1.075 13 M CB 1.637 34.356 32.600 0.198 0.000 1.621 13 M HN 0.008 nan 8.290 nan 0.000 0.457 14 D N 1.359 121.892 120.400 0.221 0.000 3.118 14 D HA 0.165 4.853 4.640 0.080 0.000 0.259 14 D C -1.118 175.348 176.300 0.278 0.000 1.292 14 D CA -0.033 54.100 54.000 0.223 0.000 0.784 14 D CB 0.642 41.591 40.800 0.249 0.000 1.413 14 D HN 0.392 nan 8.370 nan 0.000 0.583 15 S N 0.623 116.434 115.700 0.186 0.000 2.516 15 S HA 0.653 5.172 4.470 0.080 0.000 0.282 15 S C 0.621 175.290 174.600 0.115 0.000 1.286 15 S CA 0.467 58.764 58.200 0.161 0.000 1.066 15 S CB 1.141 64.411 63.200 0.117 0.000 0.884 15 S HN 0.658 nan 8.310 nan 0.000 0.491 23 S N 2.083 117.819 115.700 0.059 0.000 2.489 23 S HA 0.204 4.722 4.470 0.080 0.000 0.228 23 S C 0.994 175.653 174.600 0.099 0.000 0.995 23 S CA 1.142 59.384 58.200 0.070 0.000 0.934 23 S CB -0.669 62.561 63.200 0.049 0.000 0.771 23 S HN 0.515 nan 8.310 nan 0.000 0.522 24 N N 0.160 118.917 118.700 0.095 0.000 2.235 24 N HA 0.281 5.069 4.740 0.080 0.000 0.209 24 N C 0.662 176.228 175.510 0.095 0.000 1.122 24 N CA -0.242 52.861 53.050 0.089 0.000 0.845 24 N CB -0.244 38.273 38.487 0.051 0.000 1.004 24 N HN 0.516 nan 8.380 nan 0.000 0.499 25 Y N 0.287 120.580 120.300 -0.010 0.000 2.081 25 Y HA -0.365 4.229 4.550 0.073 0.000 0.280 25 Y C 1.968 177.834 175.900 -0.057 0.000 1.163 25 Y CA 1.741 59.809 58.100 -0.052 0.000 1.135 25 Y CB -0.373 38.053 38.460 -0.056 0.000 0.970 25 Y HN 0.123 nan 8.280 nan 0.000 0.498 26 c N 0.880 119.584 118.600 0.173 0.000 2.446 26 c HA -0.165 4.453 4.570 0.080 0.000 0.277 26 c C 2.499 176.582 174.090 -0.012 0.000 1.275 26 c CA 1.138 57.496 56.329 0.049 0.000 1.727 26 c CB -1.390 41.223 42.510 0.171 0.000 2.010 26 c HN 0.645 nan 8.230 nan 0.000 0.486 27 N N 0.977 119.749 118.700 0.120 0.000 2.061 27 N HA -0.175 4.613 4.740 0.080 0.000 0.193 27 N C 1.733 177.258 175.510 0.025 0.000 1.030 27 N CA 1.563 54.707 53.050 0.157 0.000 0.856 27 N CB -0.527 38.033 38.487 0.123 0.000 1.023 27 N HN 0.674 nan 8.380 nan 0.000 0.424 28 Q N -0.718 119.034 119.800 -0.080 0.000 2.187 28 Q HA 0.155 4.543 4.340 0.080 0.000 0.199 28 Q C 1.878 177.742 176.000 -0.226 0.000 0.957 28 Q CA 0.658 56.383 55.803 -0.130 0.000 0.857 28 Q CB 0.100 28.757 28.738 -0.136 0.000 0.929 28 Q HN 0.287 nan 8.270 nan 0.000 0.453 29 M N -0.293 119.053 119.600 -0.424 0.000 2.236 29 M HA -0.003 4.525 4.480 0.080 0.000 0.266 29 M C 1.909 178.099 176.300 -0.184 0.000 1.070 29 M CA 1.035 56.020 55.300 -0.525 0.000 1.137 29 M CB -0.294 31.545 32.600 -1.268 0.000 1.378 29 M HN 0.312 nan 8.290 nan 0.000 0.426 30 M N -0.747 118.788 119.600 -0.108 0.000 2.279 30 M HA -0.205 4.323 4.480 0.080 0.000 0.264 30 M C 2.504 178.809 176.300 0.009 0.000 1.062 30 M CA 1.166 56.439 55.300 -0.045 0.000 1.099 30 M CB -1.642 30.767 32.600 -0.319 0.000 1.394 30 M HN 0.477 nan 8.290 nan 0.000 0.426 31 C N -0.368 118.935 119.300 0.005 0.000 2.518 31 C HA -0.114 4.394 4.460 0.080 0.000 0.279 31 C C 3.177 178.165 174.990 -0.005 0.000 1.279 31 C CA 0.998 60.032 59.018 0.028 0.000 1.703 31 C CB -1.156 26.604 27.740 0.034 0.000 2.072 31 C HN 0.715 nan 8.230 nan 0.000 0.487 32 C N 2.138 121.410 119.300 -0.047 0.000 2.401 32 C HA -0.043 4.465 4.460 0.080 0.000 0.276 32 C C 2.576 177.545 174.990 -0.035 0.000 1.233 32 C CA 1.145 60.130 59.018 -0.055 0.000 1.753 32 C CB -1.500 26.177 27.740 -0.106 0.000 2.029 32 C HN 0.663 nan 8.230 nan 0.000 0.478 33 R N 0.489 120.977 120.500 -0.021 0.000 2.356 33 R HA 0.089 4.477 4.340 0.080 0.000 0.234 33 R C 0.370 176.664 176.300 -0.011 0.000 0.929 33 R CA 0.109 56.212 56.100 0.004 0.000 1.084 33 R CB -0.295 30.053 30.300 0.080 0.000 1.105 33 R HN 0.559 nan 8.270 nan 0.000 0.515 34 K N -0.190 120.206 120.400 -0.006 0.000 3.125 34 K HA -0.181 4.188 4.320 0.080 0.000 0.268 34 K C 0.311 176.902 176.600 -0.014 0.000 1.078 34 K CA 0.781 57.066 56.287 -0.004 0.000 0.775 34 K CB -2.272 30.222 32.500 -0.010 0.000 1.253 34 K HN 0.319 nan 8.250 nan 0.000 0.486 35 M N -0.231 119.365 119.600 -0.006 0.000 2.475 35 M HA 0.017 4.545 4.480 0.080 0.000 0.283 35 M C 0.969 177.295 176.300 0.043 0.000 1.165 35 M CA 0.609 55.900 55.300 -0.015 0.000 0.976 35 M CB 0.465 33.025 32.600 -0.068 0.000 1.428 35 M HN 0.265 nan 8.290 nan 0.000 0.495 36 T N -4.183 110.409 114.554 0.063 0.000 3.170 36 T HA 0.236 4.634 4.350 0.080 0.000 0.288 36 T C 0.401 175.155 174.700 0.091 0.000 0.992 36 T CA -0.435 61.735 62.100 0.117 0.000 0.909 36 T CB 0.275 69.263 68.868 0.201 0.000 1.133 36 T HN -0.009 nan 8.240 nan 0.000 0.530 37 Q N 1.551 121.360 119.800 0.016 0.000 2.281 37 Q HA 0.466 4.854 4.340 0.080 0.000 0.267 37 Q C 1.551 177.448 176.000 -0.171 0.000 1.053 37 Q CA 1.254 57.061 55.803 0.006 0.000 0.905 37 Q CB 0.600 29.337 28.738 -0.002 0.000 1.195 37 Q HN 0.684 nan 8.270 nan 0.000 0.398 38 G N 3.370 111.997 108.800 -0.288 0.000 2.353 38 G HA2 -0.358 3.650 3.960 0.080 0.000 0.258 38 G HA3 -0.358 3.650 3.960 0.080 0.000 0.258 38 G C 0.098 174.204 174.900 -1.323 0.000 1.013 38 G CA 1.177 45.883 45.100 -0.656 0.000 0.622 38 G HN 0.621 nan 8.290 nan 0.000 0.535 39 K N -1.800 117.974 120.400 -1.043 0.000 2.642 39 K HA 0.611 4.979 4.320 0.080 0.000 0.290 39 K C -1.013 175.436 176.600 -0.253 0.000 1.006 39 K CA -0.649 55.236 56.287 -0.671 0.000 0.869 39 K CB 0.568 32.880 32.500 -0.313 0.000 1.499 39 K HN 0.274 nan 8.250 nan 0.000 0.403 40 c N 1.762 120.327 118.600 -0.058 0.000 2.265 40 c HA 0.354 4.972 4.570 0.080 0.000 0.332 40 c C 0.068 174.210 174.090 0.086 0.000 1.248 40 c CA -0.518 55.854 56.329 0.071 0.000 1.727 40 c CB -0.113 42.425 42.510 0.047 0.000 2.348 40 c HN 0.804 nan 8.230 nan 0.000 0.519 41 K N 4.457 124.945 120.400 0.147 0.000 2.419 41 K HA 0.056 4.424 4.320 0.080 0.000 0.282 41 K C -1.506 175.215 176.600 0.202 0.000 1.056 41 K CA -0.733 55.618 56.287 0.107 0.000 1.035 41 K CB 0.726 33.248 32.500 0.037 0.000 0.921 41 K HN 0.383 nan 8.250 nan 0.000 0.472 42 P HA -0.171 nan 4.420 nan 0.000 0.215 42 P C -0.476 176.936 177.300 0.185 0.000 1.157 42 P CA 0.814 63.987 63.100 0.121 0.000 0.874 42 P CB 0.275 32.009 31.700 0.057 0.000 0.790 43 V N -1.227 118.756 119.914 0.114 0.000 2.808 43 V HA 0.518 4.686 4.120 0.080 0.000 0.308 43 V C -0.807 175.266 176.094 -0.037 0.000 1.099 43 V CA -0.615 61.724 62.300 0.065 0.000 0.920 43 V CB 2.038 33.885 31.823 0.041 0.000 1.014 43 V HN -0.031 nan 8.190 nan 0.000 0.425 44 N N 1.092 119.708 118.700 -0.139 0.000 2.371 44 N HA 0.594 5.382 4.740 0.080 0.000 0.280 44 N C -1.199 174.044 175.510 -0.445 0.000 1.084 44 N CA -0.259 52.613 53.050 -0.297 0.000 0.892 44 N CB 2.435 40.663 38.487 -0.431 0.000 1.653 44 N HN 0.637 nan 8.380 nan 0.000 0.480 45 T N 2.403 116.584 114.554 -0.621 0.000 2.824 45 T HA 0.530 4.928 4.350 0.080 0.000 0.280 45 T C -1.021 173.269 174.700 -0.683 0.000 0.995 45 T CA -0.126 61.528 62.100 -0.744 0.000 1.009 45 T CB 0.278 68.295 68.868 -1.418 0.000 0.955 45 T HN 0.263 nan 8.240 nan 0.000 0.452 46 F N 1.589 121.387 119.950 -0.254 0.000 2.458 46 F HA 0.544 5.110 4.527 0.065 0.000 0.336 46 F C 0.046 175.612 175.800 -0.390 0.000 1.114 46 F CA -0.984 56.899 58.000 -0.195 0.000 0.987 46 F CB 1.437 40.433 39.000 -0.007 0.000 1.130 46 F HN 0.185 nan 8.300 nan 0.000 0.458 47 V N 3.984 123.838 119.914 -0.101 0.000 2.481 47 V HA 0.193 4.361 4.120 0.080 0.000 0.286 47 V C 0.448 176.414 176.094 -0.213 0.000 1.042 47 V CA -0.527 61.685 62.300 -0.147 0.000 0.928 47 V CB 1.221 33.119 31.823 0.125 0.000 0.986 47 V HN 0.747 nan 8.190 nan 0.000 0.462 48 H N 1.194 120.335 119.070 0.118 0.000 2.586 48 H HA 0.272 4.869 4.556 0.069 0.000 0.273 48 H C 0.738 176.109 175.328 0.071 0.000 0.997 48 H CA -0.226 55.871 56.048 0.081 0.000 1.177 48 H CB 0.533 30.314 29.762 0.031 0.000 1.471 48 H HN 0.573 nan 8.280 nan 0.000 0.538 49 E N 1.570 121.858 120.200 0.148 0.000 2.416 49 E HA 0.036 4.434 4.350 0.080 0.000 0.254 49 E C 0.735 177.402 176.600 0.111 0.000 1.241 49 E CA -0.092 56.375 56.400 0.112 0.000 0.969 49 E CB 0.677 30.429 29.700 0.087 0.000 0.999 49 E HN 0.265 nan 8.360 nan 0.000 0.481 50 S N 0.090 115.841 115.700 0.084 0.000 2.576 50 S HA 0.022 4.540 4.470 0.080 0.000 0.276 50 S C 1.184 175.835 174.600 0.085 0.000 1.339 50 S CA -0.660 57.587 58.200 0.078 0.000 1.039 50 S CB 0.689 63.922 63.200 0.054 0.000 0.902 50 S HN 0.487 nan 8.310 nan 0.000 0.516 51 L N 2.603 123.879 121.223 0.088 0.000 2.081 51 L HA -0.070 4.318 4.340 0.080 0.000 0.212 51 L C 2.535 179.439 176.870 0.057 0.000 1.080 51 L CA 2.464 57.360 54.840 0.094 0.000 0.754 51 L CB -1.425 40.684 42.059 0.085 0.000 0.893 51 L HN 0.963 nan 8.230 nan 0.000 0.433 52 A N -0.974 121.869 122.820 0.039 0.000 1.877 52 A HA -0.214 4.154 4.320 0.080 0.000 0.216 52 A C 2.008 179.598 177.584 0.011 0.000 1.186 52 A CA 1.813 53.860 52.037 0.017 0.000 0.620 52 A CB -0.837 18.172 19.000 0.014 0.000 0.822 52 A HN 0.507 nan 8.150 nan 0.000 0.443 53 D N -0.339 120.076 120.400 0.026 0.000 2.144 53 D HA -0.097 4.592 4.640 0.080 0.000 0.199 53 D C 2.045 178.357 176.300 0.021 0.000 0.984 53 D CA 1.385 55.399 54.000 0.023 0.000 0.834 53 D CB -0.281 40.540 40.800 0.035 0.000 0.955 53 D HN 0.245 nan 8.370 nan 0.000 0.465 54 V N 0.703 120.641 119.914 0.040 0.000 2.323 54 V HA -0.190 3.978 4.120 0.080 0.000 0.244 54 V C 2.283 178.346 176.094 -0.051 0.000 1.041 54 V CA 1.373 63.693 62.300 0.034 0.000 1.025 54 V CB -0.374 31.523 31.823 0.124 0.000 0.656 54 V HN 0.122 nan 8.190 nan 0.000 0.451 55 K N 0.565 120.930 120.400 -0.058 0.000 2.103 55 K HA -0.167 4.201 4.320 0.080 0.000 0.207 55 K C 2.210 178.739 176.600 -0.118 0.000 1.048 55 K CA 1.515 57.734 56.287 -0.114 0.000 0.930 55 K CB -0.453 32.000 32.500 -0.079 0.000 0.716 55 K HN 0.481 nan 8.250 nan 0.000 0.444 56 A N 0.887 123.664 122.820 -0.072 0.000 2.070 56 A HA -0.099 4.269 4.320 0.080 0.000 0.220 56 A C 2.180 179.718 177.584 -0.077 0.000 1.159 56 A CA 1.103 53.100 52.037 -0.068 0.000 0.656 56 A CB -0.479 18.502 19.000 -0.032 0.000 0.800 56 A HN 0.085 nan 8.150 nan 0.000 0.453 57 V N -0.911 118.960 119.914 -0.072 0.000 2.568 57 V HA -0.317 3.851 4.120 0.080 0.000 0.253 57 V C 2.288 178.318 176.094 -0.106 0.000 1.072 57 V CA 1.838 64.113 62.300 -0.041 0.000 1.084 57 V CB -1.210 30.595 31.823 -0.031 0.000 0.676 57 V HN 0.715 nan 8.190 nan 0.000 0.469 58 c N -0.143 118.289 118.600 -0.281 0.000 2.466 58 c HA 0.003 4.621 4.570 0.080 0.000 0.283 58 c C 2.341 176.024 174.090 -0.678 0.000 1.472 58 c CA 0.883 56.802 56.329 -0.684 0.000 1.765 58 c CB -1.358 40.816 42.510 -0.560 0.000 1.724 58 c HN 0.558 nan 8.230 nan 0.000 0.560 59 S N -0.562 114.984 115.700 -0.256 0.000 2.650 59 S HA 0.127 4.645 4.470 0.080 0.000 0.240 59 S C 0.652 175.269 174.600 0.028 0.000 1.007 59 S CA -0.144 57.991 58.200 -0.108 0.000 0.984 59 S CB 0.299 63.451 63.200 -0.080 0.000 0.910 59 S HN 0.682 nan 8.310 nan 0.000 0.509 60 Q N 1.281 121.141 119.800 0.100 0.000 2.846 60 Q HA 0.350 4.738 4.340 0.080 0.000 0.185 60 Q C 0.068 176.179 176.000 0.184 0.000 1.105 60 Q CA -0.659 55.220 55.803 0.127 0.000 0.724 60 Q CB 0.347 29.138 28.738 0.089 0.000 4.033 60 Q HN 0.044 nan 8.270 nan 0.000 0.373 61 K N 1.985 122.447 120.400 0.102 0.000 2.383 61 K HA 0.002 4.370 4.320 0.080 0.000 0.286 61 K C -0.624 175.924 176.600 -0.086 0.000 1.051 61 K CA -0.042 56.258 56.287 0.023 0.000 0.974 61 K CB 0.432 32.927 32.500 -0.008 0.000 0.968 61 K HN 0.135 nan 8.250 nan 0.000 0.475 62 K N 4.198 124.475 120.400 -0.205 0.000 2.339 62 K HA 0.116 4.484 4.320 0.080 0.000 0.286 62 K C -0.517 175.901 176.600 -0.303 0.000 1.050 62 K CA -0.172 55.817 56.287 -0.497 0.000 0.956 62 K CB 0.567 32.840 32.500 -0.378 0.000 0.990 62 K HN 0.487 nan 8.250 nan 0.000 0.475 63 V N 0.146 119.867 119.914 -0.321 0.000 3.158 63 V HA 0.568 4.736 4.120 0.080 0.000 0.311 63 V C -0.105 175.882 176.094 -0.177 0.000 1.181 63 V CA -1.038 61.147 62.300 -0.191 0.000 1.054 63 V CB 1.689 33.424 31.823 -0.147 0.000 1.085 63 V HN 0.602 nan 8.190 nan 0.000 0.446 64 T N 1.070 115.553 114.554 -0.118 0.000 2.845 64 T HA 0.402 4.801 4.350 0.080 0.000 0.288 64 T C 0.178 174.830 174.700 -0.079 0.000 0.980 64 T CA -0.111 61.932 62.100 -0.095 0.000 1.071 64 T CB 0.674 69.502 68.868 -0.067 0.000 0.941 64 T HN 0.982 nan 8.240 nan 0.000 0.487 65 c N 2.916 121.477 118.600 -0.065 0.000 2.745 65 c HA 0.105 4.723 4.570 0.080 0.000 0.387 65 c C 2.307 176.375 174.090 -0.037 0.000 1.312 65 c CA -0.598 55.704 56.329 -0.046 0.000 2.204 65 c CB -0.173 42.323 42.510 -0.023 0.000 2.686 65 c HN 0.938 nan 8.230 nan 0.000 0.705 66 K N 0.745 121.126 120.400 -0.031 0.000 2.209 66 K HA -0.157 4.212 4.320 0.080 0.000 0.204 66 K C 1.207 177.794 176.600 -0.021 0.000 1.048 66 K CA 1.977 58.251 56.287 -0.023 0.000 0.940 66 K CB -0.185 32.306 32.500 -0.014 0.000 0.729 66 K HN 0.834 nan 8.250 nan 0.000 0.451 67 D N -1.496 118.890 120.400 -0.023 0.000 2.340 67 D HA 0.028 4.716 4.640 0.080 0.000 0.220 67 D C 1.022 177.312 176.300 -0.018 0.000 1.039 67 D CA 0.730 54.717 54.000 -0.022 0.000 0.866 67 D CB 0.460 41.243 40.800 -0.029 0.000 0.913 67 D HN 0.234 nan 8.370 nan 0.000 0.523 68 G N -0.519 108.269 108.800 -0.020 0.000 2.213 68 G HA2 -0.289 3.719 3.960 0.080 0.000 0.236 68 G HA3 -0.289 3.719 3.960 0.080 0.000 0.236 68 G C 0.176 175.066 174.900 -0.018 0.000 0.991 68 G CA -0.063 45.026 45.100 -0.020 0.000 0.629 68 G HN 0.442 nan 8.290 nan 0.000 0.517 69 Q N 0.916 120.709 119.800 -0.012 0.000 2.392 69 Q HA 0.422 4.810 4.340 0.080 0.000 0.262 69 Q C 0.886 176.876 176.000 -0.018 0.000 1.003 69 Q CA 0.975 56.777 55.803 -0.003 0.000 0.888 69 Q CB 0.573 29.322 28.738 0.019 0.000 1.260 69 Q HN 0.470 nan 8.270 nan 0.000 0.435 70 T N -0.898 113.644 114.554 -0.021 0.000 3.221 70 T HA 0.166 4.564 4.350 0.080 0.000 0.246 70 T C 0.068 174.733 174.700 -0.059 0.000 0.952 70 T CA -0.701 61.368 62.100 -0.052 0.000 0.994 70 T CB -0.404 68.436 68.868 -0.047 0.000 1.127 70 T HN 0.611 nan 8.240 nan 0.000 0.549 71 N N -0.222 118.460 118.700 -0.030 0.000 2.451 71 N HA 0.175 4.963 4.740 0.080 0.000 0.271 71 N C -0.642 174.895 175.510 0.044 0.000 1.410 71 N CA -0.413 52.659 53.050 0.037 0.000 0.884 71 N CB -0.524 38.026 38.487 0.105 0.000 1.332 71 N HN 0.301 nan 8.380 nan 0.000 0.498 72 c N 0.561 119.072 118.600 -0.149 0.000 2.365 72 c HA 0.612 5.231 4.570 0.080 0.000 0.349 72 c C -0.779 173.031 174.090 -0.468 0.000 1.191 72 c CA -0.209 56.038 56.329 -0.136 0.000 2.114 72 c CB -0.220 42.227 42.510 -0.104 0.000 2.367 72 c HN 0.424 nan 8.230 nan 0.000 0.530 73 Y N 0.796 121.045 120.300 -0.084 0.000 2.421 73 Y HA 0.430 5.030 4.550 0.083 0.000 0.339 73 Y C -0.027 175.821 175.900 -0.087 0.000 0.996 73 Y CA -0.356 57.697 58.100 -0.078 0.000 1.046 73 Y CB 1.165 39.575 38.460 -0.084 0.000 1.226 73 Y HN 0.630 nan 8.280 nan 0.000 0.445 74 Q N 2.191 121.992 119.800 0.001 0.000 2.241 74 Q HA 0.501 4.889 4.340 0.080 0.000 0.254 74 Q C -0.469 175.566 176.000 0.059 0.000 0.917 74 Q CA -0.798 55.005 55.803 0.001 0.000 0.919 74 Q CB 1.146 29.863 28.738 -0.036 0.000 1.237 74 Q HN 0.764 nan 8.270 nan 0.000 0.434 75 S N 2.686 118.432 115.700 0.076 0.000 2.531 75 S HA 0.086 4.604 4.470 0.080 0.000 0.279 75 S C 0.738 175.445 174.600 0.178 0.000 1.305 75 S CA -0.238 58.021 58.200 0.099 0.000 1.058 75 S CB 1.104 64.349 63.200 0.075 0.000 0.899 75 S HN 0.850 nan 8.310 nan 0.000 0.493 76 K N 2.281 122.757 120.400 0.127 0.000 2.211 76 K HA 0.021 4.389 4.320 0.080 0.000 0.203 76 K C 0.381 177.088 176.600 0.178 0.000 1.050 76 K CA 0.800 57.173 56.287 0.142 0.000 0.945 76 K CB -0.145 32.401 32.500 0.078 0.000 0.732 76 K HN 0.443 nan 8.250 nan 0.000 0.451 77 S N 0.671 116.409 115.700 0.064 0.000 2.648 77 S HA 0.267 4.785 4.470 0.080 0.000 0.305 77 S C -0.520 173.868 174.600 -0.354 0.000 1.094 77 S CA -0.760 57.384 58.200 -0.093 0.000 0.983 77 S CB 1.831 65.003 63.200 -0.047 0.000 1.101 77 S HN 0.433 nan 8.310 nan 0.000 0.514 78 T N -0.070 114.183 114.554 -0.502 0.000 2.766 78 T HA 0.608 5.006 4.350 0.080 0.000 0.295 78 T C -0.204 174.394 174.700 -0.170 0.000 1.024 78 T CA -0.398 61.419 62.100 -0.473 0.000 1.018 78 T CB 0.051 68.718 68.868 -0.336 0.000 1.002 78 T HN 0.488 nan 8.240 nan 0.000 0.532 79 M N 0.591 120.144 119.600 -0.077 0.000 2.433 79 M HA 0.399 4.927 4.480 0.080 0.000 0.290 79 M C -0.750 175.571 176.300 0.036 0.000 1.173 79 M CA -0.886 54.416 55.300 0.002 0.000 0.905 79 M CB 2.818 35.444 32.600 0.043 0.000 1.692 79 M HN 0.513 nan 8.290 nan 0.000 0.462 80 R N 2.706 123.244 120.500 0.064 0.000 2.296 80 R HA 0.518 4.906 4.340 0.080 0.000 0.323 80 R C -0.516 175.846 176.300 0.103 0.000 1.067 80 R CA 0.207 56.372 56.100 0.108 0.000 0.946 80 R CB -0.158 30.234 30.300 0.153 0.000 0.991 80 R HN 0.592 nan 8.270 nan 0.000 0.448 81 I N -2.435 118.175 120.570 0.067 0.000 3.145 81 I HA 0.659 4.877 4.170 0.080 0.000 0.313 81 I C -0.763 175.359 176.117 0.008 0.000 1.122 81 I CA -0.863 60.394 61.300 -0.073 0.000 0.987 81 I CB 2.918 40.900 38.000 -0.030 0.000 1.236 81 I HN 0.240 nan 8.210 nan 0.000 0.453 82 T N 1.519 116.059 114.554 -0.022 0.000 2.824 82 T HA 0.328 4.726 4.350 0.080 0.000 0.282 82 T C -1.188 173.546 174.700 0.057 0.000 0.993 82 T CA -0.175 61.975 62.100 0.083 0.000 0.967 82 T CB 1.369 70.325 68.868 0.146 0.000 0.960 82 T HN 0.752 nan 8.240 nan 0.000 0.441 83 D N 1.292 121.719 120.400 0.045 0.000 2.232 83 D HA 0.430 5.118 4.640 0.080 0.000 0.242 83 D C -0.811 175.535 176.300 0.076 0.000 1.093 83 D CA -0.349 53.657 54.000 0.011 0.000 0.845 83 D CB 0.579 41.389 40.800 0.016 0.000 1.124 83 D HN 0.457 nan 8.370 nan 0.000 0.467 84 c N 4.646 123.271 118.600 0.042 0.000 2.298 84 c HA 0.641 5.259 4.570 0.080 0.000 0.323 84 c C 0.001 174.161 174.090 0.117 0.000 1.284 84 c CA -0.720 55.652 56.329 0.071 0.000 1.577 84 c CB -0.001 42.465 42.510 -0.074 0.000 2.249 84 c HN 0.631 nan 8.230 nan 0.000 0.497 85 R N 1.704 122.365 120.500 0.267 0.000 2.686 85 R HA 0.343 4.732 4.340 0.080 0.000 0.283 85 R C -0.546 175.952 176.300 0.331 0.000 0.978 85 R CA -0.445 55.811 56.100 0.260 0.000 0.897 85 R CB 1.213 31.595 30.300 0.137 0.000 1.192 85 R HN 0.772 nan 8.270 nan 0.000 0.457 86 E N 1.673 121.972 120.200 0.165 0.000 2.376 86 E HA -0.015 4.383 4.350 0.080 0.000 0.266 86 E C 0.075 176.625 176.600 -0.082 0.000 1.009 86 E CA 0.285 56.592 56.400 -0.156 0.000 0.902 86 E CB 0.905 30.502 29.700 -0.173 0.000 0.972 86 E HN 0.606 nan 8.360 nan 0.000 0.439 87 T N 0.022 114.504 114.554 -0.119 0.000 2.698 87 T HA 0.142 4.540 4.350 0.080 0.000 0.295 87 T C 1.296 175.965 174.700 -0.051 0.000 1.007 87 T CA -0.250 61.822 62.100 -0.047 0.000 0.980 87 T CB 1.163 70.011 68.868 -0.034 0.000 1.036 87 T HN 0.467 nan 8.240 nan 0.000 0.526 88 G N -0.329 108.455 108.800 -0.027 0.000 2.572 88 G HA2 0.014 4.022 3.960 0.080 0.000 0.216 88 G HA3 0.014 4.022 3.960 0.080 0.000 0.216 88 G C 1.434 176.316 174.900 -0.030 0.000 1.133 88 G CA 0.393 45.479 45.100 -0.023 0.000 0.791 88 G HN 0.706 nan 8.290 nan 0.000 0.538 89 S N -0.080 115.598 115.700 -0.036 0.000 2.524 89 S HA 0.171 4.689 4.470 0.080 0.000 0.216 89 S C 1.289 175.858 174.600 -0.052 0.000 0.987 89 S CA -0.223 57.955 58.200 -0.036 0.000 0.909 89 S CB 0.281 63.463 63.200 -0.030 0.000 0.781 89 S HN 0.244 nan 8.310 nan 0.000 0.521 90 S N 2.576 118.228 115.700 -0.081 0.000 2.544 90 S HA 0.158 4.676 4.470 0.080 0.000 0.290 90 S C -0.173 174.390 174.600 -0.062 0.000 1.276 90 S CA 0.110 58.244 58.200 -0.110 0.000 1.075 90 S CB 0.039 63.111 63.200 -0.215 0.000 0.849 90 S HN 0.371 nan 8.310 nan 0.000 0.494 91 K N 5.013 125.391 120.400 -0.036 0.000 2.729 91 K HA 0.067 4.435 4.320 0.080 0.000 0.269 91 K C -1.341 175.275 176.600 0.027 0.000 1.065 91 K CA -0.638 55.650 56.287 0.002 0.000 1.000 91 K CB 0.569 33.062 32.500 -0.012 0.000 1.283 91 K HN 0.690 nan 8.250 nan 0.000 0.491 92 Y N 5.925 126.204 120.300 -0.035 0.000 2.993 92 Y HA -0.053 4.545 4.550 0.080 0.000 0.340 92 Y C -1.457 174.434 175.900 -0.015 0.000 1.273 92 Y CA -0.328 57.760 58.100 -0.020 0.000 1.545 92 Y CB 0.747 39.201 38.460 -0.009 0.000 1.275 92 Y HN 0.495 nan 8.280 nan 0.000 0.617 93 P HA 0.027 nan 4.420 nan 0.000 0.255 93 P C -1.140 175.996 177.300 -0.273 0.000 1.301 93 P CA 0.507 63.024 63.100 -0.971 0.000 0.817 93 P CB -0.088 31.075 31.700 -0.895 0.000 1.259 94 N N -0.092 118.525 118.700 -0.139 0.000 3.112 94 N HA 0.172 4.960 4.740 0.080 0.000 0.270 94 N C -0.614 174.879 175.510 -0.028 0.000 1.385 94 N CA -0.405 52.609 53.050 -0.061 0.000 0.986 94 N CB 0.069 38.516 38.487 -0.067 0.000 1.261 94 N HN 0.048 nan 8.380 nan 0.000 0.495 95 c N 1.600 120.213 118.600 0.020 0.000 2.632 95 c HA 0.661 5.279 4.570 0.080 0.000 0.415 95 c C 0.941 174.970 174.090 -0.100 0.000 1.332 95 c CA -0.605 55.697 56.329 -0.045 0.000 1.874 95 c CB -1.208 41.346 42.510 0.073 0.000 2.596 95 c HN 0.608 nan 8.230 nan 0.000 0.590 96 A N 3.320 125.981 122.820 -0.266 0.000 2.414 96 A HA 0.855 5.223 4.320 0.080 0.000 0.306 96 A C -1.399 175.954 177.584 -0.385 0.000 1.054 96 A CA -0.393 51.544 52.037 -0.166 0.000 0.724 96 A CB 0.805 19.755 19.000 -0.083 0.000 1.267 96 A HN 0.793 nan 8.150 nan 0.000 0.418 97 Y N 0.366 120.694 120.300 0.046 0.000 2.602 97 Y HA 0.588 5.190 4.550 0.086 0.000 0.342 97 Y C 0.317 176.253 175.900 0.060 0.000 1.029 97 Y CA -0.699 57.435 58.100 0.056 0.000 1.080 97 Y CB 2.021 40.527 38.460 0.076 0.000 1.284 97 Y HN 0.654 nan 8.280 nan 0.000 0.485 98 K N 0.677 121.229 120.400 0.254 0.000 2.159 98 K HA 0.480 4.848 4.320 0.080 0.000 0.266 98 K C -1.182 175.527 176.600 0.182 0.000 0.975 98 K CA -0.374 56.012 56.287 0.165 0.000 0.865 98 K CB 1.108 33.675 32.500 0.112 0.000 1.087 98 K HN 0.694 nan 8.250 nan 0.000 0.446 99 T N 2.677 117.320 114.554 0.149 0.000 2.758 99 T HA 0.300 4.698 4.350 0.080 0.000 0.285 99 T C -1.004 173.749 174.700 0.088 0.000 0.981 99 T CA -0.346 61.841 62.100 0.146 0.000 0.965 99 T CB 1.263 70.231 68.868 0.166 0.000 0.927 99 T HN 0.505 nan 8.240 nan 0.000 0.448 100 T N 4.385 118.984 114.554 0.076 0.000 2.879 100 T HA 0.382 4.780 4.350 0.080 0.000 0.290 100 T C -0.537 174.181 174.700 0.030 0.000 0.993 100 T CA -0.848 61.279 62.100 0.046 0.000 0.975 100 T CB 1.536 70.433 68.868 0.048 0.000 0.981 100 T HN 0.466 nan 8.240 nan 0.000 0.439 101 Q N 1.966 121.773 119.800 0.011 0.000 2.271 101 Q HA 0.757 5.145 4.340 0.080 0.000 0.258 101 Q C -0.270 175.744 176.000 0.023 0.000 0.936 101 Q CA -0.913 54.896 55.803 0.010 0.000 0.909 101 Q CB 2.017 30.738 28.738 -0.027 0.000 1.253 101 Q HN 0.636 nan 8.270 nan 0.000 0.440 102 V N -1.316 118.619 119.914 0.036 0.000 3.206 102 V HA 0.547 4.715 4.120 0.080 0.000 0.305 102 V C -1.201 174.918 176.094 0.043 0.000 1.257 102 V CA -1.163 61.159 62.300 0.037 0.000 1.057 102 V CB 2.384 34.232 31.823 0.043 0.000 1.075 102 V HN 0.737 nan 8.190 nan 0.000 0.443 103 E N 1.134 121.355 120.200 0.036 0.000 2.155 103 E HA 0.687 5.085 4.350 0.080 0.000 0.264 103 E C -1.072 175.544 176.600 0.027 0.000 0.886 103 E CA -0.633 55.782 56.400 0.024 0.000 0.752 103 E CB 1.921 31.626 29.700 0.008 0.000 1.133 103 E HN 0.637 nan 8.360 nan 0.000 0.414 104 K N 1.309 121.727 120.400 0.030 0.000 2.555 104 K HA 0.359 4.727 4.320 0.080 0.000 0.279 104 K C -0.917 175.715 176.600 0.053 0.000 0.986 104 K CA -0.922 55.410 56.287 0.075 0.000 0.880 104 K CB 1.769 34.343 32.500 0.123 0.000 1.474 104 K HN 0.471 nan 8.250 nan 0.000 0.433 105 H N 1.384 120.483 119.070 0.048 0.000 2.562 105 H HA 0.288 4.895 4.556 0.085 0.000 0.352 105 H C 0.046 175.397 175.328 0.039 0.000 1.125 105 H CA -0.163 55.906 56.048 0.036 0.000 1.379 105 H CB 0.970 30.742 29.762 0.016 0.000 1.464 105 H HN 0.455 nan 8.280 nan 0.000 0.563 106 I N -0.038 120.604 120.570 0.120 0.000 2.648 106 I HA 0.506 4.724 4.170 0.080 0.000 0.304 106 I C -0.649 175.393 176.117 -0.126 0.000 1.009 106 I CA -0.967 60.329 61.300 -0.007 0.000 1.114 106 I CB 1.764 39.774 38.000 0.017 0.000 1.293 106 I HN 0.348 nan 8.210 nan 0.000 0.449 107 I N 5.682 126.070 120.570 -0.304 0.000 2.406 107 I HA 0.507 4.725 4.170 0.080 0.000 0.290 107 I C -0.273 175.598 176.117 -0.410 0.000 0.999 107 I CA -0.847 60.306 61.300 -0.244 0.000 1.124 107 I CB 1.917 39.814 38.000 -0.171 0.000 1.289 107 I HN 0.564 nan 8.210 nan 0.000 0.441 108 V N 2.782 122.557 119.914 -0.232 0.000 3.126 108 V HA 0.956 5.124 4.120 0.080 0.000 0.314 108 V C -0.265 175.809 176.094 -0.034 0.000 1.138 108 V CA -0.802 61.378 62.300 -0.199 0.000 1.034 108 V CB 1.710 33.409 31.823 -0.207 0.000 1.075 108 V HN 0.724 nan 8.190 nan 0.000 0.442 109 A N 0.244 123.077 122.820 0.022 0.000 2.320 109 A HA 0.867 5.235 4.320 0.080 0.000 0.334 109 A C -0.414 177.175 177.584 0.007 0.000 1.147 109 A CA -0.421 51.670 52.037 0.091 0.000 0.820 109 A CB 1.188 20.302 19.000 0.190 0.000 1.218 109 A HN 1.181 nan 8.150 nan 0.000 0.482 110 c N 0.216 118.847 118.600 0.052 0.000 2.712 110 c HA 0.980 5.598 4.570 0.080 0.000 0.308 110 c C 0.623 174.685 174.090 -0.046 0.000 1.201 110 c CA 0.027 56.309 56.329 -0.079 0.000 1.554 110 c CB 1.296 43.677 42.510 -0.214 0.000 2.117 110 c HN 1.338 nan 8.230 nan 0.000 0.480 111 G N 0.314 109.057 108.800 -0.094 0.000 2.608 111 G HA2 0.827 4.835 3.960 0.080 0.000 0.291 111 G HA3 0.827 4.835 3.960 0.080 0.000 0.291 111 G C -0.513 174.345 174.900 -0.070 0.000 1.425 111 G CA 0.505 45.569 45.100 -0.059 0.000 0.787 111 G HN 1.931 nan 8.290 nan 0.000 0.484 112 G N -0.678 108.094 108.800 -0.047 0.000 2.757 112 G HA2 0.173 4.181 3.960 0.080 0.000 0.638 112 G HA3 0.173 4.181 3.960 0.080 0.000 0.638 112 G C -0.810 174.063 174.900 -0.046 0.000 1.344 112 G CA -0.222 44.852 45.100 -0.043 0.000 0.855 112 G HN 0.896 nan 8.290 nan 0.000 0.537 113 K N 1.272 121.649 120.400 -0.039 0.000 2.613 113 K HA 0.421 4.789 4.320 0.080 0.000 0.248 113 K C -2.125 174.453 176.600 -0.036 0.000 0.959 113 K CA -1.337 54.928 56.287 -0.038 0.000 0.855 113 K CB 2.510 34.994 32.500 -0.027 0.000 1.143 113 K HN 0.649 nan 8.250 nan 0.000 0.437 114 P HA 0.045 nan 4.420 nan 0.000 0.272 114 P C -0.334 176.919 177.300 -0.079 0.000 1.230 114 P CA -0.429 62.636 63.100 -0.058 0.000 0.788 114 P CB 0.946 32.611 31.700 -0.058 0.000 0.949 115 S N 0.508 116.146 115.700 -0.104 0.000 2.465 115 S HA 0.326 4.844 4.470 0.080 0.000 0.280 115 S C 0.179 174.672 174.600 -0.179 0.000 1.232 115 S CA -0.640 57.476 58.200 -0.140 0.000 1.066 115 S CB -0.850 62.243 63.200 -0.179 0.000 0.929 115 S HN 0.377 nan 8.310 nan 0.000 0.494 116 V N 3.277 123.087 119.914 -0.174 0.000 3.126 116 V HA 0.818 4.986 4.120 0.080 0.000 0.314 116 V C -2.974 172.947 176.094 -0.288 0.000 1.138 116 V CA -3.065 59.107 62.300 -0.214 0.000 1.034 116 V CB 1.224 32.954 31.823 -0.155 0.000 1.075 116 V HN 0.562 nan 8.190 nan 0.000 0.442 117 P HA 0.343 nan 4.420 nan 0.000 0.276 117 P C 0.337 177.289 177.300 -0.580 0.000 1.235 117 P CA 0.136 62.828 63.100 -0.680 0.000 0.772 117 P CB 1.113 32.024 31.700 -1.314 0.000 0.871 118 V N -0.524 119.217 119.914 -0.288 0.000 3.502 118 V HA 0.402 4.570 4.120 0.080 0.000 0.288 118 V C -0.140 175.905 176.094 -0.082 0.000 1.461 118 V CA 0.457 62.667 62.300 -0.151 0.000 1.029 118 V CB -0.580 31.040 31.823 -0.338 0.000 0.843 118 V HN 0.463 nan 8.190 nan 0.000 0.438 119 H N -0.093 119.203 119.070 0.376 0.000 3.123 119 H HA 0.406 5.010 4.556 0.081 0.000 0.346 119 H C -1.931 173.609 175.328 0.353 0.000 1.138 119 H CA -0.874 55.407 56.048 0.387 0.000 1.273 119 H CB 1.876 31.750 29.762 0.187 0.000 1.926 119 H HN 0.215 nan 8.280 nan 0.000 0.524 120 F N 2.548 122.642 119.950 0.240 0.000 2.390 120 F HA 0.143 4.707 4.527 0.062 0.000 0.361 120 F C 0.960 176.746 175.800 -0.024 0.000 1.124 120 F CA -0.284 57.670 58.000 -0.076 0.000 1.149 120 F CB 0.545 38.963 39.000 -0.970 0.000 1.160 120 F HN 0.554 nan 8.300 nan 0.000 0.501 121 D N 3.623 123.900 120.400 -0.205 0.000 2.149 121 D HA 0.337 5.025 4.640 0.080 0.000 0.206 121 D C -0.081 176.212 176.300 -0.012 0.000 0.967 121 D CA 1.365 55.324 54.000 -0.069 0.000 0.848 121 D CB 0.392 41.136 40.800 -0.093 0.000 0.998 121 D HN 0.611 nan 8.370 nan 0.000 0.474 122 A N -1.300 121.433 122.820 -0.145 0.000 2.515 122 A HA 0.557 4.925 4.320 0.080 0.000 0.292 122 A C -1.495 176.142 177.584 0.089 0.000 1.065 122 A CA -0.333 51.755 52.037 0.085 0.000 0.641 122 A CB 0.732 19.748 19.000 0.026 0.000 1.306 122 A HN 0.146 nan 8.150 nan 0.000 0.441 123 S N 0.047 115.872 115.700 0.209 0.000 2.519 123 S HA 0.652 5.171 4.470 0.080 0.000 0.309 123 S C 0.038 174.703 174.600 0.109 0.000 1.100 123 S CA -0.155 58.160 58.200 0.192 0.000 1.059 123 S CB 1.030 64.393 63.200 0.272 0.000 1.008 123 S HN 2.134 nan 8.310 nan 0.000 0.478 124 V N 0.000 119.965 119.914 0.085 0.000 2.409 124 V HA 0.000 4.168 4.120 0.080 0.000 0.244 124 V CA 0.000 62.328 62.300 0.047 0.000 1.235 124 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556