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_B 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 0.012 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 1.943 122.151 120.200 0.013 0.000 2.417 2 E HA 0.053 4.399 4.350 -0.006 0.000 0.261 2 E C -0.334 176.276 176.600 0.017 0.000 1.000 2 E CA -0.015 56.394 56.400 0.015 0.000 0.919 2 E CB 0.570 30.279 29.700 0.014 0.000 0.955 2 E HN 0.516 nan 8.360 nan 0.000 0.455 3 S N 3.310 119.021 115.700 0.018 0.000 2.585 3 S HA 0.242 4.708 4.470 -0.006 0.000 0.273 3 S C 1.176 175.788 174.600 0.020 0.000 1.339 3 S CA -0.244 57.965 58.200 0.016 0.000 1.028 3 S CB 1.711 64.919 63.200 0.014 0.000 0.906 3 S HN 0.649 nan 8.310 nan 0.000 0.528 4 A N 2.495 125.318 122.820 0.005 0.000 1.940 4 A HA 0.086 4.402 4.320 -0.006 0.000 0.219 4 A C 2.403 180.004 177.584 0.028 0.000 1.176 4 A CA 1.857 53.888 52.037 -0.009 0.000 0.631 4 A CB -1.663 17.295 19.000 -0.070 0.000 0.814 4 A HN 1.368 nan 8.150 nan 0.000 0.446 5 A N -0.168 122.664 122.820 0.020 0.000 1.883 5 A HA 0.114 4.430 4.320 -0.006 0.000 0.217 5 A C 2.506 180.163 177.584 0.121 0.000 1.186 5 A CA 2.272 54.337 52.037 0.048 0.000 0.624 5 A CB -1.005 18.002 19.000 0.013 0.000 0.822 5 A HN 1.095 nan 8.150 nan 0.000 0.444 6 A N -0.469 122.400 122.820 0.081 0.000 1.929 6 A HA -0.092 4.225 4.320 -0.006 0.000 0.216 6 A C 2.109 179.741 177.584 0.079 0.000 1.176 6 A CA 1.826 53.910 52.037 0.080 0.000 0.628 6 A CB -0.415 18.613 19.000 0.046 0.000 0.816 6 A HN 0.573 nan 8.150 nan 0.000 0.444 7 K N -1.244 119.197 120.400 0.068 0.000 2.063 7 K HA -0.187 4.129 4.320 -0.006 0.000 0.208 7 K C 1.774 178.390 176.600 0.027 0.000 1.048 7 K CA 1.788 58.095 56.287 0.034 0.000 0.928 7 K CB -0.362 32.160 32.500 0.036 0.000 0.713 7 K HN 0.391 nan 8.250 nan 0.000 0.442 8 F N 2.106 122.057 119.950 0.003 0.000 2.216 8 F HA -0.122 4.402 4.527 -0.005 0.000 0.300 8 F C 1.714 177.559 175.800 0.075 0.000 1.085 8 F CA 1.619 59.669 58.000 0.083 0.000 1.326 8 F CB 0.078 39.146 39.000 0.114 0.000 1.027 8 F HN 0.147 nan 8.300 nan 0.000 0.497 9 E N -0.185 120.140 120.200 0.208 0.000 2.107 9 E HA -0.192 4.155 4.350 -0.006 0.000 0.191 9 E C 2.277 178.877 176.600 -0.001 0.000 0.982 9 E CA 0.833 57.317 56.400 0.139 0.000 0.809 9 E CB -0.211 29.594 29.700 0.176 0.000 0.756 9 E HN 0.388 nan 8.360 nan 0.000 0.459 10 R N 1.050 121.531 120.500 -0.031 0.000 2.075 10 R HA -0.135 4.201 4.340 -0.006 0.000 0.232 10 R C 2.109 178.337 176.300 -0.119 0.000 1.126 10 R CA 1.377 57.452 56.100 -0.041 0.000 0.963 10 R CB 0.090 30.368 30.300 -0.037 0.000 0.858 10 R HN 0.160 nan 8.270 nan 0.000 0.435 11 Q N -1.179 118.419 119.800 -0.337 0.000 2.123 11 Q HA -0.099 4.237 4.340 -0.006 0.000 0.199 11 Q C 1.022 176.433 176.000 -0.982 0.000 0.966 11 Q CA 1.006 56.394 55.803 -0.692 0.000 0.845 11 Q CB 0.315 28.454 28.738 -1.000 0.000 0.907 11 Q HN 0.592 nan 8.270 nan 0.000 0.439 12 H N -2.105 116.645 119.070 -0.534 0.000 3.170 12 H HA 0.260 4.812 4.556 -0.006 0.000 0.264 12 H C 0.069 175.280 175.328 -0.194 0.000 1.113 12 H CA 0.057 55.761 56.048 -0.575 0.000 1.194 12 H CB 0.837 30.054 29.762 -0.910 0.000 1.553 12 H HN 0.098 nan 8.280 nan 0.000 0.538 13 M N 1.112 120.744 119.600 0.055 0.000 2.336 13 M HA 0.242 4.718 4.480 -0.006 0.000 0.342 13 M C -0.482 175.942 176.300 0.207 0.000 1.128 13 M CA -0.237 55.155 55.300 0.153 0.000 1.016 13 M CB 1.966 34.659 32.600 0.155 0.000 1.665 13 M HN -0.023 nan 8.290 nan 0.000 0.445 14 D N 1.547 122.070 120.400 0.205 0.000 3.285 14 D HA 0.180 4.816 4.640 -0.006 0.000 0.273 14 D C -1.030 175.413 176.300 0.238 0.000 1.295 14 D CA -0.020 54.101 54.000 0.201 0.000 0.762 14 D CB 0.657 41.589 40.800 0.218 0.000 1.379 14 D HN 0.396 nan 8.370 nan 0.000 0.612 15 S N 0.308 116.106 115.700 0.164 0.000 2.537 15 S HA 0.630 5.097 4.470 -0.006 0.000 0.286 15 S C 0.662 175.326 174.600 0.107 0.000 1.299 15 S CA 0.489 58.776 58.200 0.145 0.000 1.067 15 S CB 1.228 64.491 63.200 0.104 0.000 0.864 15 S HN 0.647 nan 8.310 nan 0.000 0.494 23 S N 1.485 117.226 115.700 0.068 0.000 2.559 23 S HA 0.320 4.786 4.470 -0.006 0.000 0.226 23 S C 0.695 175.352 174.600 0.095 0.000 1.030 23 S CA 0.202 58.448 58.200 0.076 0.000 0.956 23 S CB -0.681 62.550 63.200 0.051 0.000 0.900 23 S HN 0.525 nan 8.310 nan 0.000 0.510 24 N N 0.234 118.983 118.700 0.081 0.000 2.521 24 N HA 0.062 4.799 4.740 -0.006 0.000 0.188 24 N C 1.028 176.571 175.510 0.055 0.000 1.146 24 N CA 0.388 53.479 53.050 0.067 0.000 0.893 24 N CB -0.208 38.298 38.487 0.033 0.000 0.975 24 N HN 0.501 nan 8.380 nan 0.000 0.451 25 Y N 1.372 121.661 120.300 -0.018 0.000 2.069 25 Y HA -0.399 4.147 4.550 -0.006 0.000 0.278 25 Y C 2.304 178.163 175.900 -0.068 0.000 1.175 25 Y CA 1.572 59.634 58.100 -0.063 0.000 1.134 25 Y CB -0.511 37.906 38.460 -0.072 0.000 0.965 25 Y HN 0.107 nan 8.280 nan 0.000 0.498 26 c N 0.869 119.525 118.600 0.093 0.000 2.429 26 c HA -0.190 4.376 4.570 -0.006 0.000 0.277 26 c C 2.498 176.539 174.090 -0.081 0.000 1.262 26 c CA 1.244 57.560 56.329 -0.021 0.000 1.733 26 c CB -1.435 41.147 42.510 0.121 0.000 2.010 26 c HN 0.649 nan 8.230 nan 0.000 0.483 27 N N 0.782 119.530 118.700 0.080 0.000 2.094 27 N HA -0.160 4.576 4.740 -0.006 0.000 0.191 27 N C 1.785 177.298 175.510 0.005 0.000 1.023 27 N CA 1.438 54.575 53.050 0.144 0.000 0.857 27 N CB -0.479 38.078 38.487 0.116 0.000 1.013 27 N HN 0.681 nan 8.380 nan 0.000 0.426 28 Q N -0.501 119.231 119.800 -0.113 0.000 2.020 28 Q HA 0.079 4.415 4.340 -0.006 0.000 0.198 28 Q C 1.956 177.804 176.000 -0.253 0.000 0.974 28 Q CA 0.850 56.551 55.803 -0.170 0.000 0.829 28 Q CB -0.015 28.608 28.738 -0.193 0.000 0.894 28 Q HN 0.247 nan 8.270 nan 0.000 0.433 29 M N -0.111 119.199 119.600 -0.484 0.000 2.132 29 M HA -0.079 4.397 4.480 -0.006 0.000 0.263 29 M C 2.061 178.254 176.300 -0.177 0.000 1.065 29 M CA 1.272 56.244 55.300 -0.546 0.000 1.122 29 M CB -0.594 31.233 32.600 -1.289 0.000 1.365 29 M HN 0.303 nan 8.290 nan 0.000 0.411 30 M N -0.846 118.683 119.600 -0.118 0.000 2.213 30 M HA -0.213 4.264 4.480 -0.006 0.000 0.263 30 M C 2.566 178.865 176.300 -0.002 0.000 1.062 30 M CA 1.272 56.533 55.300 -0.065 0.000 1.105 30 M CB -1.706 30.630 32.600 -0.440 0.000 1.385 30 M HN 0.504 nan 8.290 nan 0.000 0.417 31 C N -0.326 118.972 119.300 -0.005 0.000 2.476 31 C HA -0.132 4.324 4.460 -0.006 0.000 0.278 31 C C 3.234 178.223 174.990 -0.002 0.000 1.274 31 C CA 1.139 60.172 59.018 0.026 0.000 1.713 31 C CB -1.200 26.550 27.740 0.017 0.000 2.039 31 C HN 0.731 nan 8.230 nan 0.000 0.484 32 C N 1.954 121.227 119.300 -0.045 0.000 2.425 32 C HA 0.049 4.505 4.460 -0.006 0.000 0.277 32 C C 2.546 177.523 174.990 -0.022 0.000 1.280 32 C CA 0.916 59.905 59.018 -0.048 0.000 1.744 32 C CB -1.495 26.186 27.740 -0.098 0.000 1.989 32 C HN 0.649 nan 8.230 nan 0.000 0.491 33 R N 0.681 121.180 120.500 -0.000 0.000 2.391 33 R HA 0.136 4.472 4.340 -0.006 0.000 0.249 33 R C 0.691 176.994 176.300 0.005 0.000 0.957 33 R CA 0.044 56.157 56.100 0.022 0.000 1.093 33 R CB -0.710 29.647 30.300 0.095 0.000 1.156 33 R HN 0.673 nan 8.270 nan 0.000 0.526 34 K N -0.297 120.109 120.400 0.011 0.000 3.129 34 K HA -0.185 4.132 4.320 -0.006 0.000 0.273 34 K C 0.355 176.966 176.600 0.018 0.000 1.123 34 K CA 0.899 57.197 56.287 0.018 0.000 0.800 34 K CB -1.397 31.109 32.500 0.011 0.000 1.238 34 K HN 0.199 nan 8.250 nan 0.000 0.492 35 M N 0.142 119.752 119.600 0.017 0.000 2.493 35 M HA -0.015 4.461 4.480 -0.006 0.000 0.244 35 M C 1.348 177.707 176.300 0.098 0.000 1.182 35 M CA 0.885 56.195 55.300 0.017 0.000 0.981 35 M CB 0.353 32.925 32.600 -0.046 0.000 1.551 35 M HN 0.291 nan 8.290 nan 0.000 0.476 36 T N -3.953 110.677 114.554 0.127 0.000 3.145 36 T HA 0.193 4.539 4.350 -0.006 0.000 0.281 36 T C 0.292 175.136 174.700 0.238 0.000 1.003 36 T CA -0.419 61.807 62.100 0.211 0.000 0.901 36 T CB 0.253 69.250 68.868 0.215 0.000 1.112 36 T HN 0.260 nan 8.240 nan 0.000 0.535 37 Q N 0.669 120.556 119.800 0.145 0.000 2.322 37 Q HA 0.483 4.819 4.340 -0.006 0.000 0.256 37 Q C 1.254 177.272 176.000 0.030 0.000 0.960 37 Q CA 0.647 56.529 55.803 0.131 0.000 0.934 37 Q CB 0.449 29.229 28.738 0.070 0.000 1.200 37 Q HN 0.594 nan 8.270 nan 0.000 0.435 38 G N 3.710 112.510 108.800 0.001 0.000 2.304 38 G HA2 -0.329 3.627 3.960 -0.006 0.000 0.252 38 G HA3 -0.329 3.627 3.960 -0.006 0.000 0.252 38 G C -0.206 174.140 174.900 -0.922 0.000 1.014 38 G CA 0.822 45.720 45.100 -0.336 0.000 0.619 38 G HN 0.647 nan 8.290 nan 0.000 0.525 39 K N -1.881 118.114 120.400 -0.676 0.000 2.735 39 K HA 0.560 4.876 4.320 -0.006 0.000 0.295 39 K C -1.262 175.338 176.600 0.001 0.000 1.052 39 K CA -0.607 55.369 56.287 -0.517 0.000 0.853 39 K CB 0.428 32.761 32.500 -0.277 0.000 1.535 39 K HN 0.350 nan 8.250 nan 0.000 0.383 40 c N 1.236 119.897 118.600 0.102 0.000 2.303 40 c HA 0.440 5.006 4.570 -0.006 0.000 0.326 40 c C -0.085 174.084 174.090 0.132 0.000 1.285 40 c CA -0.568 55.860 56.329 0.164 0.000 1.675 40 c CB 0.476 43.049 42.510 0.105 0.000 2.289 40 c HN 0.793 nan 8.230 nan 0.000 0.512 41 K N 4.142 124.657 120.400 0.190 0.000 2.349 41 K HA 0.189 4.506 4.320 -0.006 0.000 0.288 41 K C -1.727 175.000 176.600 0.211 0.000 1.058 41 K CA -0.898 55.472 56.287 0.139 0.000 0.953 41 K CB 0.879 33.426 32.500 0.079 0.000 0.997 41 K HN 0.309 nan 8.250 nan 0.000 0.477 42 P HA -0.200 nan 4.420 nan 0.000 0.215 42 P C -0.465 176.939 177.300 0.174 0.000 1.163 42 P CA 0.838 64.013 63.100 0.125 0.000 0.894 42 P CB 0.231 31.973 31.700 0.069 0.000 0.791 43 V N -1.553 118.433 119.914 0.121 0.000 2.925 43 V HA 0.558 4.674 4.120 -0.006 0.000 0.311 43 V C -0.683 175.420 176.094 0.015 0.000 1.104 43 V CA -0.585 61.769 62.300 0.090 0.000 0.954 43 V CB 2.053 33.917 31.823 0.069 0.000 1.022 43 V HN -0.017 nan 8.190 nan 0.000 0.427 44 N N 0.673 119.331 118.700 -0.070 0.000 2.516 44 N HA 0.562 5.299 4.740 -0.006 0.000 0.268 44 N C -1.310 173.995 175.510 -0.341 0.000 1.096 44 N CA -0.241 52.680 53.050 -0.215 0.000 0.954 44 N CB 2.383 40.654 38.487 -0.360 0.000 1.676 44 N HN 0.657 nan 8.380 nan 0.000 0.490 45 T N 2.316 116.554 114.554 -0.526 0.000 2.856 45 T HA 0.578 4.924 4.350 -0.006 0.000 0.283 45 T C -1.143 173.156 174.700 -0.668 0.000 1.008 45 T CA -0.171 61.534 62.100 -0.658 0.000 0.997 45 T CB 0.402 68.564 68.868 -1.176 0.000 0.992 45 T HN 0.259 nan 8.240 nan 0.000 0.454 46 F N 1.311 121.077 119.950 -0.307 0.000 2.508 46 F HA 0.621 5.144 4.527 -0.006 0.000 0.325 46 F C -0.092 175.434 175.800 -0.457 0.000 1.090 46 F CA -0.937 56.915 58.000 -0.246 0.000 0.945 46 F CB 1.660 40.643 39.000 -0.029 0.000 1.156 46 F HN 0.170 nan 8.300 nan 0.000 0.463 47 V N 3.479 123.289 119.914 -0.174 0.000 2.435 47 V HA 0.222 4.338 4.120 -0.006 0.000 0.290 47 V C 0.306 176.232 176.094 -0.280 0.000 1.030 47 V CA -0.650 61.506 62.300 -0.240 0.000 0.881 47 V CB 1.335 33.182 31.823 0.039 0.000 0.983 47 V HN 0.749 nan 8.190 nan 0.000 0.445 48 H N 1.338 120.450 119.070 0.070 0.000 2.539 48 H HA 0.270 4.822 4.556 -0.006 0.000 0.269 48 H C 0.676 176.032 175.328 0.047 0.000 0.980 48 H CA -0.169 55.905 56.048 0.044 0.000 1.152 48 H CB 0.493 30.250 29.762 -0.009 0.000 1.407 48 H HN 0.573 nan 8.280 nan 0.000 0.564 49 E N 1.437 121.701 120.200 0.107 0.000 2.397 49 E HA 0.068 4.414 4.350 -0.006 0.000 0.254 49 E C 0.767 177.422 176.600 0.092 0.000 1.231 49 E CA -0.194 56.260 56.400 0.089 0.000 0.954 49 E CB 0.765 30.507 29.700 0.069 0.000 1.024 49 E HN 0.261 nan 8.360 nan 0.000 0.481 50 S N 0.067 115.811 115.700 0.073 0.000 2.576 50 S HA -0.044 4.422 4.470 -0.006 0.000 0.272 50 S C 1.183 175.833 174.600 0.082 0.000 1.352 50 S CA -0.562 57.680 58.200 0.070 0.000 1.021 50 S CB 0.477 63.707 63.200 0.049 0.000 0.887 50 S HN 0.485 nan 8.310 nan 0.000 0.542 51 L N 1.933 123.206 121.223 0.084 0.000 2.083 51 L HA 0.038 4.374 4.340 -0.006 0.000 0.209 51 L C 2.535 179.445 176.870 0.066 0.000 1.083 51 L CA 2.303 57.201 54.840 0.096 0.000 0.752 51 L CB -1.559 40.553 42.059 0.088 0.000 0.899 51 L HN 0.942 nan 8.230 nan 0.000 0.433 52 A N -0.955 121.892 122.820 0.045 0.000 1.930 52 A HA -0.190 4.126 4.320 -0.006 0.000 0.217 52 A C 1.973 179.568 177.584 0.018 0.000 1.175 52 A CA 1.744 53.794 52.037 0.023 0.000 0.627 52 A CB -0.721 18.289 19.000 0.016 0.000 0.815 52 A HN 0.503 nan 8.150 nan 0.000 0.443 53 D N -0.275 120.143 120.400 0.031 0.000 2.097 53 D HA -0.094 4.542 4.640 -0.006 0.000 0.197 53 D C 2.098 178.416 176.300 0.029 0.000 0.984 53 D CA 1.418 55.433 54.000 0.026 0.000 0.826 53 D CB -0.443 40.377 40.800 0.034 0.000 0.973 53 D HN 0.203 nan 8.370 nan 0.000 0.460 54 V N 0.978 120.927 119.914 0.059 0.000 2.295 54 V HA -0.234 3.883 4.120 -0.006 0.000 0.246 54 V C 2.249 178.340 176.094 -0.004 0.000 1.049 54 V CA 1.612 63.956 62.300 0.073 0.000 1.024 54 V CB -0.373 31.560 31.823 0.183 0.000 0.648 54 V HN 0.167 nan 8.190 nan 0.000 0.447 55 K N 0.359 120.751 120.400 -0.013 0.000 2.209 55 K HA -0.109 4.207 4.320 -0.006 0.000 0.204 55 K C 2.173 178.722 176.600 -0.086 0.000 1.048 55 K CA 1.337 57.580 56.287 -0.073 0.000 0.940 55 K CB -0.394 32.077 32.500 -0.048 0.000 0.729 55 K HN 0.490 nan 8.250 nan 0.000 0.451 56 A N 0.936 123.724 122.820 -0.053 0.000 2.067 56 A HA -0.086 4.230 4.320 -0.006 0.000 0.219 56 A C 2.209 179.741 177.584 -0.086 0.000 1.158 56 A CA 0.996 52.995 52.037 -0.063 0.000 0.661 56 A CB -0.463 18.518 19.000 -0.033 0.000 0.801 56 A HN 0.069 nan 8.150 nan 0.000 0.452 57 V N -0.732 119.138 119.914 -0.073 0.000 2.469 57 V HA -0.344 3.773 4.120 -0.006 0.000 0.251 57 V C 2.377 178.377 176.094 -0.157 0.000 1.064 57 V CA 1.894 64.153 62.300 -0.068 0.000 1.066 57 V CB -1.301 30.503 31.823 -0.032 0.000 0.667 57 V HN 0.712 nan 8.190 nan 0.000 0.461 58 c N -0.027 118.414 118.600 -0.265 0.000 2.413 58 c HA -0.062 4.504 4.570 -0.006 0.000 0.292 58 c C 2.354 176.018 174.090 -0.710 0.000 1.435 58 c CA 1.131 57.126 56.329 -0.558 0.000 1.791 58 c CB -1.427 40.844 42.510 -0.398 0.000 1.784 58 c HN 0.565 nan 8.230 nan 0.000 0.548 59 S N -0.616 114.865 115.700 -0.366 0.000 2.602 59 S HA 0.134 4.600 4.470 -0.006 0.000 0.240 59 S C 0.721 175.239 174.600 -0.137 0.000 0.992 59 S CA -0.137 57.907 58.200 -0.261 0.000 0.971 59 S CB 0.247 63.356 63.200 -0.152 0.000 0.855 59 S HN 0.687 nan 8.310 nan 0.000 0.481 60 Q N 1.331 121.069 119.800 -0.103 0.000 3.065 60 Q HA 0.356 4.692 4.340 -0.006 0.000 0.207 60 Q C 0.133 176.208 176.000 0.125 0.000 1.165 60 Q CA -0.611 55.205 55.803 0.022 0.000 0.371 60 Q CB 0.274 29.029 28.738 0.028 0.000 5.665 60 Q HN 0.072 nan 8.270 nan 0.000 0.313 61 K N 1.841 122.319 120.400 0.130 0.000 2.312 61 K HA 0.087 4.403 4.320 -0.006 0.000 0.287 61 K C -0.790 175.897 176.600 0.145 0.000 1.062 61 K CA -0.196 56.160 56.287 0.115 0.000 0.934 61 K CB 0.635 33.164 32.500 0.048 0.000 1.027 61 K HN 0.057 nan 8.250 nan 0.000 0.478 62 K N 3.475 123.934 120.400 0.098 0.000 2.412 62 K HA 0.099 4.416 4.320 -0.006 0.000 0.281 62 K C -0.896 175.606 176.600 -0.164 0.000 1.027 62 K CA -0.217 55.985 56.287 -0.142 0.000 0.989 62 K CB 0.547 32.985 32.500 -0.104 0.000 0.935 62 K HN 0.402 nan 8.250 nan 0.000 0.475 63 V N -0.112 119.652 119.914 -0.251 0.000 3.159 63 V HA 0.577 4.694 4.120 -0.006 0.000 0.308 63 V C -0.402 175.585 176.094 -0.178 0.000 1.190 63 V CA -1.109 61.096 62.300 -0.159 0.000 1.037 63 V CB 1.655 33.409 31.823 -0.114 0.000 1.060 63 V HN 0.743 nan 8.190 nan 0.000 0.437 64 T N 0.382 114.863 114.554 -0.122 0.000 2.882 64 T HA 0.454 4.801 4.350 -0.006 0.000 0.287 64 T C 0.030 174.669 174.700 -0.103 0.000 1.014 64 T CA -0.150 61.884 62.100 -0.110 0.000 1.049 64 T CB 0.913 69.735 68.868 -0.077 0.000 1.001 64 T HN 0.962 nan 8.240 nan 0.000 0.525 65 c N 2.366 120.911 118.600 -0.091 0.000 2.398 65 c HA 0.329 4.896 4.570 -0.006 0.000 0.364 65 c C 2.185 176.241 174.090 -0.057 0.000 1.219 65 c CA -0.981 55.302 56.329 -0.077 0.000 2.312 65 c CB 0.715 43.184 42.510 -0.069 0.000 2.428 65 c HN 0.875 nan 8.230 nan 0.000 0.564 66 K N 1.727 122.098 120.400 -0.048 0.000 2.127 66 K HA -0.183 4.133 4.320 -0.006 0.000 0.208 66 K C 1.086 177.666 176.600 -0.033 0.000 1.047 66 K CA 1.990 58.257 56.287 -0.034 0.000 0.927 66 K CB -0.368 32.119 32.500 -0.022 0.000 0.716 66 K HN 0.878 nan 8.250 nan 0.000 0.450 67 D N -0.950 119.426 120.400 -0.040 0.000 2.352 67 D HA 0.064 4.700 4.640 -0.006 0.000 0.236 67 D C 1.044 177.323 176.300 -0.036 0.000 1.148 67 D CA 0.643 54.620 54.000 -0.038 0.000 0.844 67 D CB -0.004 40.767 40.800 -0.049 0.000 0.933 67 D HN 0.300 nan 8.370 nan 0.000 0.507 68 G N -0.211 108.567 108.800 -0.038 0.000 2.284 68 G HA2 -0.355 3.601 3.960 -0.006 0.000 0.261 68 G HA3 -0.355 3.601 3.960 -0.006 0.000 0.261 68 G C 0.386 175.262 174.900 -0.040 0.000 0.997 68 G CA 0.387 45.465 45.100 -0.036 0.000 0.621 68 G HN 0.501 nan 8.290 nan 0.000 0.534 69 Q N 0.017 119.793 119.800 -0.041 0.000 2.584 69 Q HA 0.416 4.753 4.340 -0.006 0.000 0.235 69 Q C 1.390 177.354 176.000 -0.060 0.000 1.079 69 Q CA 1.039 56.819 55.803 -0.038 0.000 0.977 69 Q CB 0.317 29.040 28.738 -0.025 0.000 1.293 69 Q HN 0.555 nan 8.270 nan 0.000 0.553 70 T N -2.416 112.101 114.554 -0.063 0.000 3.228 70 T HA 0.091 4.438 4.350 -0.006 0.000 0.278 70 T C 0.211 174.825 174.700 -0.143 0.000 1.014 70 T CA -0.510 61.531 62.100 -0.099 0.000 0.904 70 T CB -0.182 68.642 68.868 -0.073 0.000 1.110 70 T HN 0.579 nan 8.240 nan 0.000 0.541 71 N N 0.421 119.048 118.700 -0.122 0.000 2.458 71 N HA 0.198 4.935 4.740 -0.006 0.000 0.274 71 N C -0.581 174.800 175.510 -0.216 0.000 1.242 71 N CA -0.474 52.503 53.050 -0.122 0.000 0.904 71 N CB -0.670 37.830 38.487 0.023 0.000 1.206 71 N HN 0.266 nan 8.380 nan 0.000 0.510 72 c N 0.672 119.047 118.600 -0.376 0.000 2.366 72 c HA 0.590 5.156 4.570 -0.006 0.000 0.345 72 c C -0.609 173.121 174.090 -0.601 0.000 1.209 72 c CA -0.360 55.777 56.329 -0.320 0.000 2.050 72 c CB -0.438 41.961 42.510 -0.185 0.000 2.359 72 c HN 0.430 nan 8.230 nan 0.000 0.527 73 Y N 0.705 120.957 120.300 -0.080 0.000 2.492 73 Y HA 0.490 5.037 4.550 -0.007 0.000 0.346 73 Y C -0.027 175.827 175.900 -0.076 0.000 0.997 73 Y CA -0.535 57.523 58.100 -0.070 0.000 1.025 73 Y CB 1.225 39.643 38.460 -0.070 0.000 1.263 73 Y HN 0.589 nan 8.280 nan 0.000 0.454 74 Q N 2.098 121.953 119.800 0.092 0.000 2.316 74 Q HA 0.461 4.797 4.340 -0.006 0.000 0.264 74 Q C -0.568 175.483 176.000 0.086 0.000 0.987 74 Q CA -0.854 54.979 55.803 0.049 0.000 0.852 74 Q CB 1.366 30.113 28.738 0.014 0.000 1.287 74 Q HN 0.831 nan 8.270 nan 0.000 0.448 75 S N 3.408 119.164 115.700 0.093 0.000 2.568 75 S HA 0.093 4.559 4.470 -0.006 0.000 0.282 75 S C 0.715 175.429 174.600 0.191 0.000 1.338 75 S CA -0.466 57.799 58.200 0.108 0.000 1.045 75 S CB 0.982 64.231 63.200 0.083 0.000 0.873 75 S HN 0.654 nan 8.310 nan 0.000 0.516 76 K N 1.387 121.869 120.400 0.138 0.000 2.167 76 K HA 0.159 4.475 4.320 -0.006 0.000 0.203 76 K C 0.541 177.275 176.600 0.224 0.000 1.052 76 K CA 0.573 56.959 56.287 0.165 0.000 0.956 76 K CB -0.391 32.160 32.500 0.086 0.000 0.735 76 K HN 0.627 nan 8.250 nan 0.000 0.451 77 S N 0.538 116.281 115.700 0.072 0.000 2.651 77 S HA 0.202 4.668 4.470 -0.006 0.000 0.291 77 S C 0.033 174.357 174.600 -0.459 0.000 1.141 77 S CA -0.726 57.418 58.200 -0.094 0.000 1.027 77 S CB 1.976 65.147 63.200 -0.048 0.000 1.043 77 S HN 0.362 nan 8.310 nan 0.000 0.530 78 T N 0.846 115.026 114.554 -0.622 0.000 2.913 78 T HA 0.569 4.916 4.350 -0.006 0.000 0.297 78 T C -0.272 174.296 174.700 -0.220 0.000 1.029 78 T CA -0.420 61.318 62.100 -0.604 0.000 1.104 78 T CB -0.054 68.551 68.868 -0.439 0.000 0.964 78 T HN 0.480 nan 8.240 nan 0.000 0.532 79 M N 1.998 121.524 119.600 -0.123 0.000 2.591 79 M HA 0.449 4.925 4.480 -0.006 0.000 0.306 79 M C -0.121 176.183 176.300 0.006 0.000 1.190 79 M CA -0.969 54.313 55.300 -0.029 0.000 0.889 79 M CB 2.551 35.158 32.600 0.011 0.000 1.728 79 M HN 0.544 nan 8.290 nan 0.000 0.458 80 R N 2.421 122.944 120.500 0.039 0.000 2.242 80 R HA 0.524 4.860 4.340 -0.006 0.000 0.334 80 R C -0.562 175.792 176.300 0.090 0.000 1.071 80 R CA 0.072 56.224 56.100 0.088 0.000 0.922 80 R CB -0.034 30.339 30.300 0.122 0.000 1.023 80 R HN 0.595 nan 8.270 nan 0.000 0.458 81 I N -2.194 118.406 120.570 0.050 0.000 3.145 81 I HA 0.642 4.809 4.170 -0.006 0.000 0.313 81 I C -0.759 175.360 176.117 0.003 0.000 1.122 81 I CA -0.857 60.377 61.300 -0.110 0.000 0.987 81 I CB 2.892 40.844 38.000 -0.079 0.000 1.236 81 I HN 0.203 nan 8.210 nan 0.000 0.453 82 T N 1.504 116.040 114.554 -0.029 0.000 2.841 82 T HA 0.337 4.683 4.350 -0.006 0.000 0.285 82 T C -1.216 173.524 174.700 0.066 0.000 0.991 82 T CA -0.177 61.968 62.100 0.074 0.000 0.966 82 T CB 1.228 70.140 68.868 0.074 0.000 0.962 82 T HN 0.625 nan 8.240 nan 0.000 0.438 83 D N 1.406 121.837 120.400 0.052 0.000 2.198 83 D HA 0.502 5.139 4.640 -0.006 0.000 0.245 83 D C -0.688 175.668 176.300 0.094 0.000 1.079 83 D CA -0.076 53.943 54.000 0.032 0.000 0.854 83 D CB 0.625 41.442 40.800 0.028 0.000 1.148 83 D HN 0.495 nan 8.370 nan 0.000 0.456 84 c N 3.717 122.361 118.600 0.072 0.000 2.379 84 c HA 0.649 5.215 4.570 -0.006 0.000 0.323 84 c C -0.340 173.835 174.090 0.143 0.000 1.262 84 c CA -0.827 55.565 56.329 0.105 0.000 1.581 84 c CB 0.332 42.836 42.510 -0.011 0.000 2.221 84 c HN 0.558 nan 8.230 nan 0.000 0.497 85 R N 1.934 122.588 120.500 0.256 0.000 2.564 85 R HA 0.368 4.704 4.340 -0.006 0.000 0.284 85 R C -0.858 175.606 176.300 0.273 0.000 1.031 85 R CA -0.588 55.656 56.100 0.240 0.000 0.904 85 R CB 1.818 32.196 30.300 0.130 0.000 1.199 85 R HN 0.724 nan 8.270 nan 0.000 0.443 86 E N 1.989 122.290 120.200 0.168 0.000 2.442 86 E HA -0.029 4.318 4.350 -0.006 0.000 0.262 86 E C 0.262 176.840 176.600 -0.038 0.000 1.004 86 E CA 0.596 56.931 56.400 -0.108 0.000 0.928 86 E CB 0.753 30.369 29.700 -0.139 0.000 0.937 86 E HN 0.518 nan 8.360 nan 0.000 0.446 87 T N -0.488 114.020 114.554 -0.076 0.000 2.874 87 T HA 0.246 4.593 4.350 -0.006 0.000 0.281 87 T C 1.345 176.020 174.700 -0.041 0.000 0.994 87 T CA -0.440 61.643 62.100 -0.029 0.000 1.015 87 T CB 1.494 70.345 68.868 -0.029 0.000 1.028 87 T HN 0.482 nan 8.240 nan 0.000 0.523 88 G N 0.193 108.980 108.800 -0.021 0.000 2.501 88 G HA2 -0.124 3.832 3.960 -0.006 0.000 0.220 88 G HA3 -0.124 3.832 3.960 -0.006 0.000 0.220 88 G C 1.336 176.219 174.900 -0.028 0.000 1.114 88 G CA 0.698 45.785 45.100 -0.020 0.000 0.757 88 G HN 0.904 nan 8.290 nan 0.000 0.559 89 S N -0.606 115.072 115.700 -0.036 0.000 2.540 89 S HA 0.321 4.788 4.470 -0.006 0.000 0.218 89 S C 0.994 175.563 174.600 -0.053 0.000 0.977 89 S CA 0.110 58.288 58.200 -0.036 0.000 0.918 89 S CB 0.382 63.564 63.200 -0.030 0.000 0.806 89 S HN 0.192 nan 8.310 nan 0.000 0.496 90 S N 2.562 118.214 115.700 -0.081 0.000 2.544 90 S HA 0.220 4.686 4.470 -0.006 0.000 0.290 90 S C -0.286 174.270 174.600 -0.073 0.000 1.276 90 S CA 0.008 58.136 58.200 -0.120 0.000 1.075 90 S CB -0.002 63.069 63.200 -0.215 0.000 0.849 90 S HN 0.494 nan 8.310 nan 0.000 0.494 91 K N 4.923 125.289 120.400 -0.056 0.000 2.635 91 K HA 0.046 4.362 4.320 -0.006 0.000 0.266 91 K C -1.426 175.175 176.600 0.002 0.000 1.033 91 K CA -0.628 55.655 56.287 -0.006 0.000 0.919 91 K CB 0.656 33.152 32.500 -0.007 0.000 1.289 91 K HN 0.737 nan 8.250 nan 0.000 0.463 92 Y N 6.149 126.428 120.300 -0.035 0.000 3.032 92 Y HA -0.107 4.442 4.550 -0.002 0.000 0.344 92 Y C -1.319 174.572 175.900 -0.015 0.000 1.273 92 Y CA 0.077 58.166 58.100 -0.019 0.000 1.588 92 Y CB 0.774 39.229 38.460 -0.009 0.000 1.209 92 Y HN 0.492 nan 8.280 nan 0.000 0.597 93 P HA 0.009 nan 4.420 nan 0.000 0.249 93 P C -0.981 176.071 177.300 -0.414 0.000 1.229 93 P CA 0.503 62.940 63.100 -1.104 0.000 0.788 93 P CB 0.097 31.229 31.700 -0.946 0.000 1.072 94 N N 0.296 118.853 118.700 -0.239 0.000 2.868 94 N HA 0.156 4.892 4.740 -0.006 0.000 0.252 94 N C -0.253 175.196 175.510 -0.101 0.000 1.130 94 N CA -0.315 52.655 53.050 -0.132 0.000 1.026 94 N CB -0.228 38.198 38.487 -0.101 0.000 1.335 94 N HN 0.077 nan 8.380 nan 0.000 0.516 95 c N 1.499 120.056 118.600 -0.072 0.000 2.605 95 c HA 0.748 5.315 4.570 -0.006 0.000 0.404 95 c C 0.885 174.871 174.090 -0.173 0.000 1.284 95 c CA -0.597 55.660 56.329 -0.119 0.000 2.199 95 c CB -0.510 42.011 42.510 0.019 0.000 2.647 95 c HN 0.680 nan 8.230 nan 0.000 0.604 96 A N 2.220 124.793 122.820 -0.412 0.000 2.488 96 A HA 0.818 5.134 4.320 -0.006 0.000 0.298 96 A C -1.610 175.679 177.584 -0.492 0.000 1.044 96 A CA -0.405 51.470 52.037 -0.271 0.000 0.693 96 A CB 0.806 19.726 19.000 -0.133 0.000 1.272 96 A HN 0.792 nan 8.150 nan 0.000 0.402 97 Y N 0.425 120.746 120.300 0.036 0.000 2.576 97 Y HA 0.620 5.165 4.550 -0.008 0.000 0.346 97 Y C 0.124 176.056 175.900 0.054 0.000 1.018 97 Y CA -0.816 57.314 58.100 0.050 0.000 1.050 97 Y CB 2.207 40.709 38.460 0.070 0.000 1.280 97 Y HN 0.672 nan 8.280 nan 0.000 0.474 98 K N 1.261 121.803 120.400 0.237 0.000 2.235 98 K HA 0.480 4.796 4.320 -0.006 0.000 0.266 98 K C -1.138 175.566 176.600 0.172 0.000 0.980 98 K CA -0.330 56.050 56.287 0.155 0.000 0.849 98 K CB 1.055 33.620 32.500 0.108 0.000 1.098 98 K HN 0.745 nan 8.250 nan 0.000 0.445 99 T N 2.905 117.551 114.554 0.153 0.000 2.806 99 T HA 0.276 4.622 4.350 -0.006 0.000 0.290 99 T C -0.845 173.915 174.700 0.100 0.000 0.966 99 T CA -0.168 62.026 62.100 0.156 0.000 1.060 99 T CB 1.188 70.163 68.868 0.177 0.000 0.927 99 T HN 0.580 nan 8.240 nan 0.000 0.485 100 T N 4.079 118.683 114.554 0.084 0.000 3.050 100 T HA 0.275 4.621 4.350 -0.006 0.000 0.310 100 T C -0.501 174.219 174.700 0.034 0.000 0.978 100 T CA -0.772 61.359 62.100 0.052 0.000 1.013 100 T CB 1.250 70.149 68.868 0.053 0.000 1.000 100 T HN 0.467 nan 8.240 nan 0.000 0.447 101 Q N 2.144 121.950 119.800 0.009 0.000 2.286 101 Q HA 0.658 4.994 4.340 -0.006 0.000 0.257 101 Q C -0.599 175.412 176.000 0.018 0.000 0.941 101 Q CA -0.443 55.361 55.803 0.002 0.000 0.912 101 Q CB 1.668 30.384 28.738 -0.037 0.000 1.192 101 Q HN 0.423 nan 8.270 nan 0.000 0.410 102 V N 2.058 121.991 119.914 0.031 0.000 3.188 102 V HA 0.252 4.369 4.120 -0.006 0.000 0.305 102 V C -1.118 174.998 176.094 0.037 0.000 1.232 102 V CA -0.832 61.487 62.300 0.032 0.000 1.043 102 V CB 2.646 34.492 31.823 0.038 0.000 1.068 102 V HN 0.728 nan 8.190 nan 0.000 0.439 103 E N 2.056 122.275 120.200 0.031 0.000 2.121 103 E HA 0.560 4.906 4.350 -0.006 0.000 0.255 103 E C -1.007 175.608 176.600 0.024 0.000 0.906 103 E CA -0.321 56.092 56.400 0.021 0.000 0.745 103 E CB 1.214 30.920 29.700 0.010 0.000 1.155 103 E HN 0.461 nan 8.360 nan 0.000 0.424 104 K N 0.868 121.286 120.400 0.029 0.000 2.466 104 K HA 0.418 4.734 4.320 -0.006 0.000 0.260 104 K C -0.805 175.816 176.600 0.035 0.000 1.011 104 K CA -0.940 55.389 56.287 0.070 0.000 0.871 104 K CB 1.611 34.177 32.500 0.110 0.000 1.404 104 K HN 0.386 nan 8.250 nan 0.000 0.450 105 H N 1.356 120.458 119.070 0.053 0.000 2.582 105 H HA 0.230 4.782 4.556 -0.006 0.000 0.345 105 H C -0.059 175.303 175.328 0.055 0.000 1.104 105 H CA -0.117 55.958 56.048 0.045 0.000 1.390 105 H CB 0.800 30.578 29.762 0.026 0.000 1.461 105 H HN 0.471 nan 8.280 nan 0.000 0.551 106 I N 0.431 121.081 120.570 0.134 0.000 2.676 106 I HA 0.492 4.658 4.170 -0.006 0.000 0.309 106 I C -0.556 175.521 176.117 -0.066 0.000 0.990 106 I CA -0.894 60.443 61.300 0.062 0.000 1.168 106 I CB 1.574 39.653 38.000 0.132 0.000 1.343 106 I HN 0.360 nan 8.210 nan 0.000 0.482 107 I N 5.895 126.310 120.570 -0.260 0.000 2.411 107 I HA 0.404 4.570 4.170 -0.006 0.000 0.284 107 I C -0.354 175.507 176.117 -0.426 0.000 1.012 107 I CA -0.834 60.323 61.300 -0.239 0.000 1.119 107 I CB 1.772 39.670 38.000 -0.169 0.000 1.261 107 I HN 0.555 nan 8.210 nan 0.000 0.448 108 V N 2.785 122.540 119.914 -0.265 0.000 2.919 108 V HA 0.923 5.039 4.120 -0.006 0.000 0.316 108 V C 0.044 176.094 176.094 -0.072 0.000 1.077 108 V CA -0.730 61.429 62.300 -0.234 0.000 0.977 108 V CB 1.799 33.502 31.823 -0.201 0.000 1.039 108 V HN 0.701 nan 8.190 nan 0.000 0.441 109 A N 1.653 124.470 122.820 -0.005 0.000 2.290 109 A HA 0.723 5.040 4.320 -0.006 0.000 0.310 109 A C -0.055 177.540 177.584 0.018 0.000 1.202 109 A CA -0.333 51.740 52.037 0.060 0.000 0.837 109 A CB 0.259 19.357 19.000 0.164 0.000 1.139 109 A HN 1.100 nan 8.150 nan 0.000 0.509 110 c N 1.337 119.988 118.600 0.084 0.000 2.397 110 c HA 1.004 5.571 4.570 -0.006 0.000 0.343 110 c C 0.882 174.986 174.090 0.023 0.000 1.188 110 c CA 0.334 56.667 56.329 0.008 0.000 1.992 110 c CB 1.073 43.588 42.510 0.007 0.000 2.358 110 c HN 1.287 nan 8.230 nan 0.000 0.518 111 G N -0.097 108.680 108.800 -0.037 0.000 2.451 111 G HA2 0.717 4.673 3.960 -0.006 0.000 0.292 111 G HA3 0.717 4.673 3.960 -0.006 0.000 0.292 111 G C -0.606 174.271 174.900 -0.039 0.000 1.427 111 G CA 0.586 45.674 45.100 -0.020 0.000 0.792 111 G HN 1.927 nan 8.290 nan 0.000 0.498 112 G N -0.755 108.031 108.800 -0.023 0.000 2.757 112 G HA2 0.192 4.148 3.960 -0.006 0.000 0.638 112 G HA3 0.192 4.148 3.960 -0.006 0.000 0.638 112 G C -0.795 174.090 174.900 -0.024 0.000 1.344 112 G CA -0.161 44.924 45.100 -0.024 0.000 0.855 112 G HN 0.852 nan 8.290 nan 0.000 0.537 113 K N 1.503 121.890 120.400 -0.022 0.000 2.535 113 K HA 0.390 4.706 4.320 -0.006 0.000 0.253 113 K C -1.788 174.798 176.600 -0.023 0.000 0.953 113 K CA -1.238 55.036 56.287 -0.022 0.000 0.863 113 K CB 2.336 34.827 32.500 -0.014 0.000 1.111 113 K HN 0.690 nan 8.250 nan 0.000 0.431 114 P HA 0.047 nan 4.420 nan 0.000 0.272 114 P C -0.302 176.965 177.300 -0.055 0.000 1.230 114 P CA -0.390 62.685 63.100 -0.041 0.000 0.788 114 P CB 0.900 32.575 31.700 -0.042 0.000 0.949 115 S N 0.494 116.152 115.700 -0.070 0.000 2.429 115 S HA 0.325 4.791 4.470 -0.006 0.000 0.292 115 S C 0.228 174.753 174.600 -0.124 0.000 1.183 115 S CA -0.667 57.480 58.200 -0.089 0.000 1.088 115 S CB -1.145 61.993 63.200 -0.104 0.000 1.018 115 S HN 0.400 nan 8.310 nan 0.000 0.511 116 V N 3.433 123.271 119.914 -0.127 0.000 3.158 116 V HA 0.791 4.907 4.120 -0.006 0.000 0.315 116 V C -2.962 172.977 176.094 -0.258 0.000 1.148 116 V CA -3.085 59.112 62.300 -0.172 0.000 1.042 116 V CB 1.090 32.835 31.823 -0.129 0.000 1.101 116 V HN 0.463 nan 8.190 nan 0.000 0.448 117 P HA 0.243 nan 4.420 nan 0.000 0.267 117 P C 0.464 177.351 177.300 -0.689 0.000 1.209 117 P CA 0.384 63.017 63.100 -0.779 0.000 0.763 117 P CB 0.936 31.683 31.700 -1.589 0.000 0.816 118 V N 0.253 119.937 119.914 -0.383 0.000 3.502 118 V HA 0.355 4.471 4.120 -0.006 0.000 0.288 118 V C 0.106 176.073 176.094 -0.212 0.000 1.461 118 V CA 0.554 62.707 62.300 -0.246 0.000 1.029 118 V CB -0.428 31.212 31.823 -0.304 0.000 0.843 118 V HN 0.446 nan 8.190 nan 0.000 0.438 119 H N -0.327 118.918 119.070 0.291 0.000 3.046 119 H HA 0.456 5.008 4.556 -0.007 0.000 0.363 119 H C -1.912 173.635 175.328 0.366 0.000 1.203 119 H CA -0.856 55.426 56.048 0.389 0.000 1.169 119 H CB 2.228 32.098 29.762 0.181 0.000 1.851 119 H HN 0.224 nan 8.280 nan 0.000 0.546 120 F N 1.955 122.082 119.950 0.295 0.000 2.404 120 F HA 0.127 4.651 4.527 -0.005 0.000 0.358 120 F C 0.939 176.733 175.800 -0.009 0.000 1.120 120 F CA -0.165 57.791 58.000 -0.072 0.000 1.144 120 F CB 0.664 39.083 39.000 -0.967 0.000 1.133 120 F HN 0.576 nan 8.300 nan 0.000 0.495 121 D N 3.521 123.709 120.400 -0.354 0.000 2.269 121 D HA 0.398 5.034 4.640 -0.006 0.000 0.220 121 D C -0.245 176.013 176.300 -0.070 0.000 0.962 121 D CA 1.154 55.069 54.000 -0.141 0.000 0.884 121 D CB 0.444 41.156 40.800 -0.147 0.000 1.023 121 D HN 0.620 nan 8.370 nan 0.000 0.484 122 A N -1.143 121.551 122.820 -0.210 0.000 2.522 122 A HA 0.547 4.863 4.320 -0.006 0.000 0.291 122 A C -1.366 176.273 177.584 0.092 0.000 1.039 122 A CA -0.327 51.750 52.037 0.066 0.000 0.643 122 A CB 0.585 19.595 19.000 0.018 0.000 1.310 122 A HN 0.165 nan 8.150 nan 0.000 0.436 123 S N -0.594 115.229 115.700 0.204 0.000 2.536 123 S HA 0.892 5.359 4.470 -0.006 0.000 0.298 123 S C -0.608 174.061 174.600 0.115 0.000 1.083 123 S CA -0.267 58.047 58.200 0.189 0.000 0.995 123 S CB 1.496 64.841 63.200 0.241 0.000 1.058 123 S HN 2.252 nan 8.310 nan 0.000 0.488 124 V N 0.000 119.983 119.914 0.114 0.000 2.409 124 V HA 0.000 4.116 4.120 -0.006 0.000 0.244 124 V CA 0.000 62.350 62.300 0.083 0.000 1.235 124 V CB 0.000 31.843 31.823 0.034 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556