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 3fl3_1_B DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSPA SSSNYcNLMM XXRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF 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 0.000 176.606 176.600 0.009 0.000 0.988 1 K CA 0.000 56.291 56.287 0.007 0.000 0.838 1 K CB 0.000 32.504 32.500 0.007 0.000 1.064 2 E N 2.338 122.544 120.200 0.010 0.000 2.415 2 E HA 0.030 4.381 4.350 0.001 0.000 0.263 2 E C -0.285 176.327 176.600 0.020 0.000 0.995 2 E CA 0.054 56.463 56.400 0.015 0.000 0.915 2 E CB 0.645 30.352 29.700 0.013 0.000 0.951 2 E HN 0.521 nan 8.360 nan 0.000 0.449 3 T N 1.590 116.158 114.554 0.025 0.000 2.899 3 T HA 0.306 4.657 4.350 0.001 0.000 0.295 3 T C 1.275 176.001 174.700 0.043 0.000 1.033 3 T CA -0.238 61.879 62.100 0.029 0.000 1.084 3 T CB 1.609 70.492 68.868 0.026 0.000 0.979 3 T HN 0.529 nan 8.240 nan 0.000 0.532 4 A N 2.060 124.906 122.820 0.043 0.000 1.917 4 A HA 0.044 4.365 4.320 0.001 0.000 0.219 4 A C 2.659 180.300 177.584 0.097 0.000 1.182 4 A CA 2.101 54.177 52.037 0.064 0.000 0.633 4 A CB -1.562 17.467 19.000 0.048 0.000 0.819 4 A HN 1.287 nan 8.150 nan 0.000 0.448 5 A N -0.414 122.447 122.820 0.067 0.000 1.902 5 A HA 0.170 4.491 4.320 0.001 0.000 0.217 5 A C 2.490 180.158 177.584 0.140 0.000 1.181 5 A CA 2.110 54.197 52.037 0.082 0.000 0.623 5 A CB -0.940 18.079 19.000 0.031 0.000 0.818 5 A HN 1.102 nan 8.150 nan 0.000 0.443 6 A N -0.333 122.544 122.820 0.095 0.000 1.929 6 A HA -0.103 4.218 4.320 0.001 0.000 0.216 6 A C 2.102 179.738 177.584 0.087 0.000 1.176 6 A CA 1.834 53.921 52.037 0.084 0.000 0.628 6 A CB -0.406 18.622 19.000 0.047 0.000 0.816 6 A HN 0.557 nan 8.150 nan 0.000 0.444 7 K N -1.300 119.153 120.400 0.088 0.000 2.057 7 K HA -0.174 4.147 4.320 0.001 0.000 0.207 7 K C 1.771 178.422 176.600 0.084 0.000 1.049 7 K CA 1.728 58.050 56.287 0.060 0.000 0.931 7 K CB -0.343 32.195 32.500 0.064 0.000 0.714 7 K HN 0.413 nan 8.250 nan 0.000 0.440 8 F N 2.143 122.120 119.950 0.044 0.000 2.134 8 F HA -0.129 4.399 4.527 0.002 0.000 0.299 8 F C 1.784 177.637 175.800 0.088 0.000 1.097 8 F CA 1.648 59.723 58.000 0.125 0.000 1.264 8 F CB -0.032 39.043 39.000 0.124 0.000 1.001 8 F HN 0.118 nan 8.300 nan 0.000 0.479 9 E N 0.045 120.408 120.200 0.272 0.000 2.085 9 E HA -0.279 4.072 4.350 0.001 0.000 0.194 9 E C 2.316 178.894 176.600 -0.038 0.000 0.994 9 E CA 1.311 57.791 56.400 0.133 0.000 0.801 9 E CB -0.325 29.464 29.700 0.148 0.000 0.743 9 E HN 0.422 nan 8.360 nan 0.000 0.453 10 R N 1.105 121.576 120.500 -0.049 0.000 2.073 10 R HA -0.175 4.166 4.340 0.001 0.000 0.234 10 R C 2.213 178.395 176.300 -0.197 0.000 1.134 10 R CA 1.632 57.676 56.100 -0.092 0.000 0.952 10 R CB 0.016 30.277 30.300 -0.066 0.000 0.850 10 R HN 0.178 nan 8.270 nan 0.000 0.433 11 Q N -1.423 118.176 119.800 -0.334 0.000 2.230 11 Q HA -0.115 4.226 4.340 0.001 0.000 0.202 11 Q C 0.955 176.489 176.000 -0.776 0.000 0.963 11 Q CA 0.986 56.417 55.803 -0.621 0.000 0.866 11 Q CB 0.327 28.501 28.738 -0.940 0.000 0.931 11 Q HN 0.612 nan 8.270 nan 0.000 0.452 12 H N -2.451 116.380 119.070 -0.399 0.000 3.622 12 H HA 0.237 4.794 4.556 0.001 0.000 0.259 12 H C 0.078 175.228 175.328 -0.296 0.000 1.145 12 H CA -0.048 55.729 56.048 -0.451 0.000 1.178 12 H CB 0.886 30.100 29.762 -0.915 0.000 1.542 12 H HN 0.079 nan 8.280 nan 0.000 0.586 13 M N 1.545 121.075 119.600 -0.116 0.000 2.157 13 M HA 0.212 4.693 4.480 0.001 0.000 0.354 13 M C -0.520 175.769 176.300 -0.018 0.000 1.170 13 M CA -0.120 55.169 55.300 -0.017 0.000 1.060 13 M CB 1.318 33.948 32.600 0.050 0.000 1.615 13 M HN 0.021 nan 8.290 nan 0.000 0.460 14 D N 1.883 122.280 120.400 -0.005 0.000 2.714 14 D HA 0.214 4.855 4.640 0.001 0.000 0.264 14 D C -0.957 175.345 176.300 0.003 0.000 1.231 14 D CA -0.065 53.931 54.000 -0.007 0.000 0.802 14 D CB 0.759 41.548 40.800 -0.018 0.000 1.319 14 D HN 0.378 nan 8.370 nan 0.000 0.528 15 S N 0.730 116.438 115.700 0.013 0.000 2.537 15 S HA 0.251 4.721 4.470 0.001 0.000 0.286 15 S C 0.610 175.215 174.600 0.008 0.000 1.299 15 S CA -0.482 57.727 58.200 0.015 0.000 1.067 15 S CB 0.698 63.910 63.200 0.021 0.000 0.864 15 S HN 0.536 nan 8.310 nan 0.000 0.494 16 S N 2.869 118.573 115.700 0.007 0.000 2.562 16 S HA 0.280 4.751 4.470 0.001 0.000 0.281 16 S C 0.614 175.218 174.600 0.007 0.000 1.333 16 S CA -0.648 57.555 58.200 0.005 0.000 1.052 16 S CB 0.127 63.330 63.200 0.004 0.000 0.884 16 S HN 0.792 nan 8.310 nan 0.000 0.506 17 T N 0.220 114.778 114.554 0.006 0.000 2.754 17 T HA 0.279 4.630 4.350 0.001 0.000 0.286 17 T C 1.323 176.029 174.700 0.009 0.000 0.997 17 T CA -0.099 62.005 62.100 0.006 0.000 0.982 17 T CB 0.753 69.624 68.868 0.004 0.000 1.027 17 T HN 0.752 nan 8.240 nan 0.000 0.529 18 S N 0.943 116.648 115.700 0.010 0.000 2.355 18 S HA 0.012 4.483 4.470 0.001 0.000 0.222 18 S C -0.666 173.942 174.600 0.015 0.000 1.031 18 S CA 0.971 59.179 58.200 0.013 0.000 0.993 18 S CB -1.578 61.629 63.200 0.012 0.000 0.859 18 S HN 0.699 nan 8.310 nan 0.000 0.453 19 P HA 0.080 nan 4.420 nan 0.000 0.220 19 P C 0.880 178.187 177.300 0.011 0.000 1.148 19 P CA 1.336 64.442 63.100 0.010 0.000 0.803 19 P CB -0.182 31.520 31.700 0.004 0.000 0.782 20 A N -0.786 122.041 122.820 0.010 0.000 2.275 20 A HA 0.167 4.488 4.320 0.001 0.000 0.212 20 A C 1.004 178.598 177.584 0.017 0.000 1.201 20 A CA 0.053 52.096 52.037 0.011 0.000 0.843 20 A CB -0.895 18.107 19.000 0.004 0.000 0.873 20 A HN 0.280 nan 8.150 nan 0.000 0.492 21 S N 0.265 115.978 115.700 0.021 0.000 2.576 21 S HA 0.226 4.697 4.470 0.001 0.000 0.276 21 S C 1.217 175.840 174.600 0.039 0.000 1.339 21 S CA 0.186 58.400 58.200 0.023 0.000 1.039 21 S CB 1.135 64.349 63.200 0.023 0.000 0.902 21 S HN 0.767 nan 8.310 nan 0.000 0.516 22 S N 1.572 117.288 115.700 0.026 0.000 2.442 22 S HA -0.169 4.302 4.470 0.001 0.000 0.236 22 S C 1.878 176.519 174.600 0.069 0.000 1.007 22 S CA 0.967 59.186 58.200 0.032 0.000 0.965 22 S CB -1.254 61.927 63.200 -0.032 0.000 0.773 22 S HN 1.124 nan 8.310 nan 0.000 0.504 23 S N 2.197 117.931 115.700 0.057 0.000 2.469 23 S HA -0.000 4.470 4.470 0.001 0.000 0.238 23 S C 1.330 175.990 174.600 0.100 0.000 0.998 23 S CA 0.819 59.062 58.200 0.072 0.000 0.957 23 S CB -0.536 62.695 63.200 0.052 0.000 0.764 23 S HN 0.533 nan 8.310 nan 0.000 0.514 24 N N 0.116 118.874 118.700 0.097 0.000 2.230 24 N HA 0.182 4.923 4.740 0.001 0.000 0.202 24 N C 0.704 176.275 175.510 0.102 0.000 1.119 24 N CA 0.001 53.104 53.050 0.089 0.000 0.851 24 N CB -0.221 38.297 38.487 0.052 0.000 0.990 24 N HN 0.609 nan 8.380 nan 0.000 0.497 25 Y N 0.961 121.256 120.300 -0.009 0.000 2.128 25 Y HA -0.298 4.253 4.550 0.001 0.000 0.284 25 Y C 2.197 178.062 175.900 -0.058 0.000 1.154 25 Y CA 1.680 59.752 58.100 -0.047 0.000 1.149 25 Y CB -0.350 38.078 38.460 -0.052 0.000 0.976 25 Y HN 0.048 nan 8.280 nan 0.000 0.505 26 c N 0.946 119.616 118.600 0.117 0.000 2.429 26 c HA -0.174 4.397 4.570 0.001 0.000 0.277 26 c C 2.515 176.557 174.090 -0.079 0.000 1.262 26 c CA 1.235 57.558 56.329 -0.010 0.000 1.733 26 c CB -1.377 41.224 42.510 0.150 0.000 2.010 26 c HN 0.643 nan 8.230 nan 0.000 0.483 27 N N 1.053 119.796 118.700 0.071 0.000 2.094 27 N HA -0.136 4.605 4.740 0.001 0.000 0.191 27 N C 1.493 176.992 175.510 -0.018 0.000 1.023 27 N CA 1.213 54.334 53.050 0.119 0.000 0.857 27 N CB -0.637 37.920 38.487 0.117 0.000 1.013 27 N HN 0.449 nan 8.380 nan 0.000 0.426 28 L N 0.469 121.626 121.223 -0.109 0.000 2.044 28 L HA 0.021 4.362 4.340 0.001 0.000 0.205 28 L C 2.080 178.798 176.870 -0.253 0.000 1.075 28 L CA 1.395 56.137 54.840 -0.163 0.000 0.747 28 L CB -0.382 41.566 42.059 -0.186 0.000 0.903 28 L HN 0.027 nan 8.230 nan 0.000 0.435 29 M N -0.903 118.421 119.600 -0.460 0.000 2.175 29 M HA -0.047 4.434 4.480 0.001 0.000 0.264 29 M C 1.263 177.414 176.300 -0.249 0.000 1.063 29 M CA 0.874 55.836 55.300 -0.564 0.000 1.119 29 M CB -0.867 30.981 32.600 -1.254 0.000 1.377 29 M HN 0.217 nan 8.290 nan 0.000 0.415 34 N N 0.912 119.628 118.700 0.027 0.000 2.754 34 N HA -0.164 4.577 4.740 0.001 0.000 0.248 34 N C 0.309 175.844 175.510 0.042 0.000 1.093 34 N CA 0.873 53.945 53.050 0.036 0.000 0.699 34 N CB -1.510 36.995 38.487 0.029 0.000 1.016 34 N HN 0.348 nan 8.380 nan 0.000 0.552 35 L N -0.560 120.690 121.223 0.044 0.000 2.628 35 L HA 0.147 4.488 4.340 0.001 0.000 0.229 35 L C 1.357 178.278 176.870 0.085 0.000 1.137 35 L CA 0.997 55.861 54.840 0.040 0.000 0.909 35 L CB 0.026 42.088 42.059 0.005 0.000 1.137 35 L HN 0.293 nan 8.230 nan 0.000 0.470 36 T N -6.366 108.260 114.554 0.120 0.000 3.275 36 T HA 0.171 4.521 4.350 0.001 0.000 0.298 36 T C 1.368 176.223 174.700 0.258 0.000 0.988 36 T CA -0.492 61.732 62.100 0.207 0.000 0.936 36 T CB 0.332 69.338 68.868 0.230 0.000 1.159 36 T HN -0.145 nan 8.240 nan 0.000 0.519 37 K N 1.844 122.345 120.400 0.168 0.000 2.062 37 K HA 0.037 4.358 4.320 0.001 0.000 0.205 37 K C 0.960 177.694 176.600 0.222 0.000 1.051 37 K CA 1.321 57.716 56.287 0.180 0.000 0.941 37 K CB -0.040 32.515 32.500 0.092 0.000 0.719 37 K HN 0.381 nan 8.250 nan 0.000 0.440 38 D N -0.443 119.976 120.400 0.031 0.000 2.423 38 D HA 0.004 4.645 4.640 0.001 0.000 0.212 38 D C 0.714 176.590 176.300 -0.707 0.000 1.060 38 D CA 0.286 54.179 54.000 -0.179 0.000 0.872 38 D CB 0.798 41.535 40.800 -0.106 0.000 1.012 38 D HN 0.123 nan 8.370 nan 0.000 0.503 39 R N -0.451 119.731 120.500 -0.529 0.000 2.780 39 R HA 0.214 4.555 4.340 0.001 0.000 0.280 39 R C -1.757 174.511 176.300 -0.053 0.000 1.016 39 R CA -0.548 55.184 56.100 -0.615 0.000 0.854 39 R CB -0.005 30.060 30.300 -0.391 0.000 1.293 39 R HN -0.085 nan 8.270 nan 0.000 0.483 40 c N 1.803 120.452 118.600 0.081 0.000 2.482 40 c HA 0.369 4.940 4.570 0.001 0.000 0.378 40 c C 0.693 174.876 174.090 0.155 0.000 1.284 40 c CA -0.399 56.044 56.329 0.189 0.000 1.826 40 c CB -0.194 42.402 42.510 0.144 0.000 2.473 40 c HN 0.680 nan 8.230 nan 0.000 0.562 41 K N 4.533 125.052 120.400 0.197 0.000 2.379 41 K HA 0.111 4.432 4.320 0.001 0.000 0.284 41 K C -1.674 175.059 176.600 0.222 0.000 1.044 41 K CA -0.790 55.580 56.287 0.137 0.000 0.974 41 K CB 0.702 33.248 32.500 0.075 0.000 0.962 41 K HN 0.323 nan 8.250 nan 0.000 0.474 42 P HA -0.175 nan 4.420 nan 0.000 0.215 42 P C -0.574 176.836 177.300 0.185 0.000 1.157 42 P CA 0.814 63.995 63.100 0.135 0.000 0.874 42 P CB 0.292 32.035 31.700 0.072 0.000 0.790 43 V N -1.939 118.049 119.914 0.124 0.000 3.087 43 V HA 0.526 4.647 4.120 0.001 0.000 0.306 43 V C -0.744 175.331 176.094 -0.033 0.000 1.187 43 V CA -0.573 61.773 62.300 0.077 0.000 0.999 43 V CB 2.380 34.233 31.823 0.050 0.000 1.049 43 V HN -0.068 nan 8.190 nan 0.000 0.431 44 N N 0.191 118.817 118.700 -0.123 0.000 2.710 44 N HA 0.659 5.400 4.740 0.001 0.000 0.257 44 N C -1.491 173.753 175.510 -0.444 0.000 1.327 44 N CA -0.268 52.586 53.050 -0.326 0.000 0.861 44 N CB 2.594 40.816 38.487 -0.442 0.000 1.532 44 N HN 0.653 nan 8.380 nan 0.000 0.499 45 T N 1.585 115.695 114.554 -0.740 0.000 2.848 45 T HA 0.554 4.905 4.350 0.001 0.000 0.285 45 T C -1.294 172.830 174.700 -0.961 0.000 0.995 45 T CA -0.222 61.414 62.100 -0.773 0.000 0.970 45 T CB 0.279 68.492 68.868 -1.092 0.000 0.976 45 T HN 0.250 nan 8.240 nan 0.000 0.441 46 F N 1.686 121.431 119.950 -0.342 0.000 2.450 46 F HA 0.628 5.156 4.527 0.001 0.000 0.332 46 F C 0.081 175.576 175.800 -0.508 0.000 1.093 46 F CA -0.941 56.864 58.000 -0.324 0.000 1.003 46 F CB 1.482 40.426 39.000 -0.093 0.000 1.151 46 F HN 0.165 nan 8.300 nan 0.000 0.474 47 V N 3.466 123.229 119.914 -0.251 0.000 2.435 47 V HA 0.231 4.352 4.120 0.001 0.000 0.290 47 V C 0.252 176.169 176.094 -0.295 0.000 1.030 47 V CA -0.654 61.486 62.300 -0.267 0.000 0.881 47 V CB 1.271 33.063 31.823 -0.052 0.000 0.983 47 V HN 0.759 nan 8.190 nan 0.000 0.445 48 H N 1.244 120.349 119.070 0.058 0.000 2.586 48 H HA 0.286 4.842 4.556 0.001 0.000 0.273 48 H C 0.642 175.987 175.328 0.028 0.000 0.997 48 H CA -0.210 55.860 56.048 0.037 0.000 1.177 48 H CB 0.628 30.390 29.762 -0.000 0.000 1.471 48 H HN 0.591 nan 8.280 nan 0.000 0.538 49 E N 1.508 121.763 120.200 0.092 0.000 2.397 49 E HA 0.059 4.410 4.350 0.001 0.000 0.254 49 E C 0.783 177.418 176.600 0.059 0.000 1.231 49 E CA -0.141 56.300 56.400 0.068 0.000 0.954 49 E CB 0.872 30.601 29.700 0.049 0.000 1.024 49 E HN 0.256 nan 8.360 nan 0.000 0.481 50 S N 0.026 115.754 115.700 0.047 0.000 2.589 50 S HA -0.011 4.459 4.470 0.001 0.000 0.265 50 S C 1.114 175.735 174.600 0.034 0.000 1.342 50 S CA -0.568 57.655 58.200 0.039 0.000 1.005 50 S CB 0.540 63.759 63.200 0.032 0.000 0.909 50 S HN 0.490 nan 8.310 nan 0.000 0.555 51 L N 1.807 123.048 121.223 0.031 0.000 2.141 51 L HA 0.109 4.450 4.340 0.001 0.000 0.209 51 L C 2.499 179.380 176.870 0.018 0.000 1.094 51 L CA 2.148 57.003 54.840 0.025 0.000 0.763 51 L CB -1.453 40.620 42.059 0.024 0.000 0.908 51 L HN 0.932 nan 8.230 nan 0.000 0.437 52 A N -0.820 122.012 122.820 0.019 0.000 1.902 52 A HA -0.209 4.112 4.320 0.001 0.000 0.217 52 A C 1.989 179.581 177.584 0.014 0.000 1.181 52 A CA 1.871 53.917 52.037 0.015 0.000 0.623 52 A CB -0.755 18.255 19.000 0.017 0.000 0.818 52 A HN 0.491 nan 8.150 nan 0.000 0.443 53 D N -0.715 119.697 120.400 0.021 0.000 2.183 53 D HA -0.044 4.597 4.640 0.001 0.000 0.203 53 D C 1.970 178.279 176.300 0.015 0.000 0.969 53 D CA 1.049 55.062 54.000 0.023 0.000 0.842 53 D CB -0.045 40.773 40.800 0.030 0.000 0.957 53 D HN 0.224 nan 8.370 nan 0.000 0.484 54 V N 0.456 120.380 119.914 0.016 0.000 2.446 54 V HA -0.159 3.961 4.120 0.001 0.000 0.244 54 V C 2.325 178.411 176.094 -0.013 0.000 1.039 54 V CA 1.195 63.501 62.300 0.011 0.000 1.045 54 V CB -0.401 31.439 31.823 0.027 0.000 0.681 54 V HN 0.152 nan 8.190 nan 0.000 0.459 55 Q N 0.148 119.941 119.800 -0.013 0.000 2.181 55 Q HA -0.187 4.154 4.340 0.001 0.000 0.205 55 Q C 2.339 178.312 176.000 -0.046 0.000 0.980 55 Q CA 1.654 57.438 55.803 -0.032 0.000 0.862 55 Q CB -0.410 28.318 28.738 -0.016 0.000 0.905 55 Q HN 0.669 nan 8.270 nan 0.000 0.429 56 A N 0.393 123.195 122.820 -0.029 0.000 2.070 56 A HA -0.121 4.200 4.320 0.001 0.000 0.220 56 A C 2.222 179.763 177.584 -0.072 0.000 1.159 56 A CA 1.025 53.043 52.037 -0.032 0.000 0.656 56 A CB -0.463 18.536 19.000 -0.001 0.000 0.800 56 A HN 0.223 nan 8.150 nan 0.000 0.453 57 V N -0.961 118.904 119.914 -0.081 0.000 2.720 57 V HA -0.292 3.829 4.120 0.001 0.000 0.256 57 V C 2.199 178.184 176.094 -0.182 0.000 1.082 57 V CA 1.699 63.931 62.300 -0.113 0.000 1.101 57 V CB -1.196 30.583 31.823 -0.073 0.000 0.693 57 V HN 0.710 nan 8.190 nan 0.000 0.479 58 c N 0.752 119.204 118.600 -0.246 0.000 2.511 58 c HA 0.016 4.587 4.570 0.001 0.000 0.277 58 c C 2.259 175.965 174.090 -0.639 0.000 1.451 58 c CA 0.957 56.970 56.329 -0.526 0.000 1.735 58 c CB -1.632 40.656 42.510 -0.369 0.000 1.704 58 c HN 0.730 nan 8.230 nan 0.000 0.571 59 S N -1.677 113.831 115.700 -0.320 0.000 2.846 59 S HA 0.233 4.704 4.470 0.001 0.000 0.249 59 S C 0.264 174.816 174.600 -0.080 0.000 1.028 59 S CA -0.439 57.649 58.200 -0.187 0.000 1.043 59 S CB 0.001 63.159 63.200 -0.070 0.000 0.990 59 S HN 0.676 nan 8.310 nan 0.000 0.564 60 Q N 1.189 120.893 119.800 -0.160 0.000 3.060 60 Q HA 0.416 4.757 4.340 0.001 0.000 0.211 60 Q C -0.464 175.438 176.000 -0.164 0.000 1.164 60 Q CA -0.716 54.840 55.803 -0.411 0.000 0.373 60 Q CB 0.060 28.310 28.738 -0.814 0.000 5.666 60 Q HN 0.177 nan 8.270 nan 0.000 0.318 61 K N 2.101 122.317 120.400 -0.307 0.000 2.292 61 K HA 0.084 4.405 4.320 0.001 0.000 0.290 61 K C -0.769 175.834 176.600 0.005 0.000 1.083 61 K CA -0.027 56.260 56.287 0.000 0.000 0.918 61 K CB -0.077 32.428 32.500 0.009 0.000 1.089 61 K HN 0.249 nan 8.250 nan 0.000 0.473 62 N N 3.299 121.997 118.700 -0.003 0.000 2.468 62 N HA 0.122 4.863 4.740 0.001 0.000 0.265 62 N C -0.958 174.411 175.510 -0.235 0.000 1.199 62 N CA -0.080 52.764 53.050 -0.342 0.000 0.928 62 N CB 0.436 38.808 38.487 -0.191 0.000 1.059 62 N HN 0.350 nan 8.380 nan 0.000 0.467 63 V N 0.123 119.854 119.914 -0.305 0.000 3.130 63 V HA 0.896 5.016 4.120 0.001 0.000 0.310 63 V C -0.090 175.894 176.094 -0.183 0.000 1.158 63 V CA -1.393 60.797 62.300 -0.182 0.000 1.029 63 V CB 1.033 32.771 31.823 -0.141 0.000 1.057 63 V HN 0.709 nan 8.190 nan 0.000 0.436 64 A N 0.699 123.448 122.820 -0.119 0.000 2.425 64 A HA 0.557 4.878 4.320 0.001 0.000 0.249 64 A C 0.402 177.931 177.584 -0.091 0.000 1.084 64 A CA -0.078 51.900 52.037 -0.097 0.000 0.781 64 A CB -0.190 18.772 19.000 -0.065 0.000 1.019 64 A HN 1.174 nan 8.150 nan 0.000 0.490 65 c N 1.928 120.481 118.600 -0.078 0.000 2.595 65 c HA 0.220 4.791 4.570 0.001 0.000 0.384 65 c C 2.006 176.076 174.090 -0.033 0.000 1.289 65 c CA -0.631 55.666 56.329 -0.052 0.000 2.372 65 c CB 0.494 42.981 42.510 -0.039 0.000 2.593 65 c HN 0.997 nan 8.230 nan 0.000 0.639 66 K N 1.663 122.055 120.400 -0.013 0.000 2.152 66 K HA -0.177 4.144 4.320 0.001 0.000 0.206 66 K C 1.500 178.093 176.600 -0.012 0.000 1.048 66 K CA 1.993 58.278 56.287 -0.005 0.000 0.933 66 K CB -0.354 32.158 32.500 0.020 0.000 0.721 66 K HN 0.821 nan 8.250 nan 0.000 0.447 67 N N -0.716 117.971 118.700 -0.021 0.000 2.467 67 N HA -0.050 4.691 4.740 0.001 0.000 0.184 67 N C 1.147 176.637 175.510 -0.032 0.000 1.106 67 N CA 0.599 53.629 53.050 -0.034 0.000 0.892 67 N CB 0.475 38.925 38.487 -0.061 0.000 0.969 67 N HN 0.176 nan 8.380 nan 0.000 0.454 68 G N -0.002 108.780 108.800 -0.031 0.000 2.238 68 G HA2 -0.259 3.702 3.960 0.001 0.000 0.217 68 G HA3 -0.259 3.702 3.960 0.001 0.000 0.217 68 G C -0.037 174.844 174.900 -0.031 0.000 0.996 68 G CA -0.238 44.844 45.100 -0.029 0.000 0.632 68 G HN 0.407 nan 8.290 nan 0.000 0.503 69 Q N 0.109 119.889 119.800 -0.034 0.000 2.500 69 Q HA 0.497 4.838 4.340 0.001 0.000 0.215 69 Q C 0.961 176.936 176.000 -0.041 0.000 1.062 69 Q CA 0.842 56.628 55.803 -0.028 0.000 0.996 69 Q CB 0.399 29.123 28.738 -0.022 0.000 1.239 69 Q HN 0.316 nan 8.270 nan 0.000 0.578 70 T N -1.589 112.945 114.554 -0.033 0.000 3.215 70 T HA 0.064 4.415 4.350 0.001 0.000 0.271 70 T C 0.278 174.934 174.700 -0.073 0.000 1.012 70 T CA -0.428 61.635 62.100 -0.062 0.000 0.899 70 T CB -0.224 68.617 68.868 -0.045 0.000 1.089 70 T HN 0.535 nan 8.240 nan 0.000 0.552 71 N N 0.461 119.148 118.700 -0.022 0.000 2.376 71 N HA 0.143 4.884 4.740 0.001 0.000 0.249 71 N C -0.450 175.049 175.510 -0.018 0.000 1.140 71 N CA -0.483 52.619 53.050 0.087 0.000 0.870 71 N CB -0.714 37.888 38.487 0.192 0.000 1.124 71 N HN 0.250 nan 8.380 nan 0.000 0.505 72 c N 0.592 119.034 118.600 -0.264 0.000 2.366 72 c HA 0.579 5.150 4.570 0.001 0.000 0.345 72 c C -0.648 173.042 174.090 -0.667 0.000 1.209 72 c CA -0.429 55.739 56.329 -0.269 0.000 2.050 72 c CB -0.379 42.026 42.510 -0.175 0.000 2.359 72 c HN 0.406 nan 8.230 nan 0.000 0.527 73 Y N 0.806 121.046 120.300 -0.099 0.000 2.492 73 Y HA 0.476 5.028 4.550 0.002 0.000 0.346 73 Y C 0.004 175.813 175.900 -0.151 0.000 0.997 73 Y CA -0.477 57.557 58.100 -0.111 0.000 1.025 73 Y CB 1.158 39.555 38.460 -0.105 0.000 1.263 73 Y HN 0.594 nan 8.280 nan 0.000 0.454 74 Q N 2.033 121.803 119.800 -0.050 0.000 2.282 74 Q HA 0.495 4.836 4.340 0.001 0.000 0.260 74 Q C -0.609 175.324 176.000 -0.112 0.000 0.964 74 Q CA -0.842 54.911 55.803 -0.084 0.000 0.880 74 Q CB 1.435 30.113 28.738 -0.099 0.000 1.286 74 Q HN 0.837 nan 8.270 nan 0.000 0.445 75 S N 2.771 118.447 115.700 -0.041 0.000 2.562 75 S HA 0.056 4.526 4.470 0.001 0.000 0.281 75 S C 0.530 175.186 174.600 0.093 0.000 1.333 75 S CA -0.377 57.804 58.200 -0.032 0.000 1.052 75 S CB 0.308 63.543 63.200 0.059 0.000 0.884 75 S HN 0.641 nan 8.310 nan 0.000 0.506 76 Y N 2.115 122.497 120.300 0.137 0.000 2.274 76 Y HA -0.020 4.530 4.550 0.001 0.000 0.290 76 Y C 1.727 177.793 175.900 0.277 0.000 1.145 76 Y CA 0.813 58.995 58.100 0.136 0.000 1.203 76 Y CB -0.806 37.705 38.460 0.085 0.000 0.984 76 Y HN 0.835 nan 8.280 nan 0.000 0.533 77 S N -1.607 114.316 115.700 0.372 0.000 2.715 77 S HA 0.527 4.998 4.470 0.001 0.000 0.307 77 S C -0.027 174.482 174.600 -0.152 0.000 1.119 77 S CA -0.668 57.635 58.200 0.172 0.000 0.937 77 S CB 1.597 64.851 63.200 0.090 0.000 1.150 77 S HN 0.195 nan 8.310 nan 0.000 0.521 78 T N -0.743 113.563 114.554 -0.414 0.000 2.899 78 T HA 0.583 4.934 4.350 0.001 0.000 0.295 78 T C -0.133 174.490 174.700 -0.127 0.000 1.033 78 T CA -0.526 61.331 62.100 -0.405 0.000 1.084 78 T CB -0.110 68.549 68.868 -0.347 0.000 0.979 78 T HN 0.611 nan 8.240 nan 0.000 0.532 79 M N 1.627 121.185 119.600 -0.071 0.000 2.591 79 M HA 0.374 4.855 4.480 0.001 0.000 0.306 79 M C 0.161 176.471 176.300 0.017 0.000 1.190 79 M CA -0.941 54.357 55.300 -0.004 0.000 0.889 79 M CB 2.538 35.153 32.600 0.026 0.000 1.728 79 M HN 0.751 nan 8.290 nan 0.000 0.458 80 S N 3.267 118.995 115.700 0.047 0.000 2.465 80 S HA 0.536 5.007 4.470 0.001 0.000 0.280 80 S C -0.602 174.067 174.600 0.115 0.000 1.232 80 S CA -0.551 57.705 58.200 0.093 0.000 1.066 80 S CB -0.382 62.893 63.200 0.126 0.000 0.929 80 S HN 0.558 nan 8.310 nan 0.000 0.494 81 I N 1.736 122.367 120.570 0.102 0.000 3.074 81 I HA 0.709 4.880 4.170 0.001 0.000 0.310 81 I C -0.933 175.236 176.117 0.087 0.000 1.153 81 I CA -0.809 60.485 61.300 -0.011 0.000 0.993 81 I CB 2.376 40.363 38.000 -0.023 0.000 1.237 81 I HN 0.324 nan 8.210 nan 0.000 0.443 82 T N 1.839 116.431 114.554 0.064 0.000 2.848 82 T HA 0.297 4.648 4.350 0.001 0.000 0.285 82 T C -1.169 173.593 174.700 0.102 0.000 0.995 82 T CA -0.318 61.869 62.100 0.145 0.000 0.970 82 T CB 1.305 70.313 68.868 0.233 0.000 0.976 82 T HN 0.681 nan 8.240 nan 0.000 0.441 83 D N 1.982 122.428 120.400 0.077 0.000 2.193 83 D HA 0.355 4.996 4.640 0.001 0.000 0.244 83 D C -0.766 175.595 176.300 0.101 0.000 1.064 83 D CA -0.362 53.663 54.000 0.042 0.000 0.845 83 D CB 1.117 41.939 40.800 0.037 0.000 1.148 83 D HN 0.472 nan 8.370 nan 0.000 0.464 84 c N 4.450 123.099 118.600 0.082 0.000 2.345 84 c HA 0.593 5.163 4.570 0.001 0.000 0.323 84 c C -0.084 174.120 174.090 0.190 0.000 1.276 84 c CA -0.852 55.560 56.329 0.138 0.000 1.543 84 c CB 0.508 43.016 42.510 -0.004 0.000 2.211 84 c HN 0.512 nan 8.230 nan 0.000 0.493 85 R N 2.010 122.685 120.500 0.292 0.000 2.575 85 R HA 0.401 4.742 4.340 0.001 0.000 0.293 85 R C -0.749 175.694 176.300 0.237 0.000 0.983 85 R CA -0.549 55.695 56.100 0.240 0.000 0.887 85 R CB 1.778 32.152 30.300 0.123 0.000 1.184 85 R HN 0.714 nan 8.270 nan 0.000 0.445 86 E N 2.328 122.592 120.200 0.107 0.000 2.452 86 E HA -0.022 4.329 4.350 0.001 0.000 0.261 86 E C 0.203 176.725 176.600 -0.129 0.000 0.987 86 E CA 0.510 56.763 56.400 -0.245 0.000 0.926 86 E CB 0.884 30.457 29.700 -0.211 0.000 0.934 86 E HN 0.518 nan 8.360 nan 0.000 0.452 87 T N 0.068 114.518 114.554 -0.173 0.000 2.868 87 T HA 0.180 4.531 4.350 0.001 0.000 0.292 87 T C 1.347 176.005 174.700 -0.070 0.000 1.028 87 T CA -0.389 61.664 62.100 -0.080 0.000 1.059 87 T CB 1.474 70.302 68.868 -0.065 0.000 0.991 87 T HN 0.482 nan 8.240 nan 0.000 0.531 88 G N 0.570 109.348 108.800 -0.037 0.000 2.432 88 G HA2 -0.177 3.783 3.960 0.001 0.000 0.219 88 G HA3 -0.177 3.783 3.960 0.001 0.000 0.219 88 G C 1.615 176.495 174.900 -0.033 0.000 1.135 88 G CA 0.749 45.832 45.100 -0.028 0.000 0.767 88 G HN 0.973 nan 8.290 nan 0.000 0.550 89 S N -0.257 115.421 115.700 -0.036 0.000 2.603 89 S HA 0.240 4.711 4.470 0.001 0.000 0.220 89 S C 1.192 175.764 174.600 -0.047 0.000 0.967 89 S CA 0.397 58.577 58.200 -0.033 0.000 0.920 89 S CB -0.023 63.162 63.200 -0.025 0.000 0.773 89 S HN 0.237 nan 8.310 nan 0.000 0.529 90 S N 2.009 117.663 115.700 -0.076 0.000 2.558 90 S HA 0.258 4.729 4.470 0.001 0.000 0.288 90 S C -0.342 174.227 174.600 -0.052 0.000 1.318 90 S CA -0.011 58.128 58.200 -0.101 0.000 1.056 90 S CB 0.107 63.184 63.200 -0.204 0.000 0.853 90 S HN 0.401 nan 8.310 nan 0.000 0.505 91 K N 3.821 124.203 120.400 -0.030 0.000 2.651 91 K HA 0.074 4.395 4.320 0.001 0.000 0.259 91 K C -1.521 175.102 176.600 0.040 0.000 1.017 91 K CA -0.546 55.750 56.287 0.015 0.000 0.897 91 K CB 0.961 33.462 32.500 0.001 0.000 1.262 91 K HN 0.798 nan 8.250 nan 0.000 0.460 92 Y N 5.936 126.224 120.300 -0.019 0.000 2.904 92 Y HA -0.029 4.522 4.550 0.001 0.000 0.336 92 Y C -1.155 174.745 175.900 -0.001 0.000 1.263 92 Y CA -0.284 57.814 58.100 -0.002 0.000 1.547 92 Y CB 0.760 39.224 38.460 0.005 0.000 1.272 92 Y HN 0.448 nan 8.280 nan 0.000 0.596 93 P HA 0.064 nan 4.420 nan 0.000 0.257 93 P C -0.988 176.125 177.300 -0.311 0.000 1.281 93 P CA 0.395 62.914 63.100 -0.967 0.000 0.826 93 P CB 0.028 31.166 31.700 -0.935 0.000 1.237 94 N N 0.107 118.703 118.700 -0.174 0.000 3.188 94 N HA 0.136 4.877 4.740 0.001 0.000 0.279 94 N C -0.310 175.175 175.510 -0.042 0.000 1.213 94 N CA -0.282 52.719 53.050 -0.080 0.000 1.138 94 N CB -0.310 38.136 38.487 -0.068 0.000 1.417 94 N HN 0.099 nan 8.380 nan 0.000 0.526 95 c N 1.317 119.917 118.600 -0.001 0.000 2.652 95 c HA 0.706 5.277 4.570 0.001 0.000 0.412 95 c C 0.882 174.931 174.090 -0.068 0.000 1.294 95 c CA -0.541 55.779 56.329 -0.015 0.000 2.127 95 c CB -0.575 42.032 42.510 0.162 0.000 2.691 95 c HN 0.614 nan 8.230 nan 0.000 0.615 96 A N 2.365 124.996 122.820 -0.315 0.000 2.488 96 A HA 0.789 5.110 4.320 0.001 0.000 0.298 96 A C -1.642 175.647 177.584 -0.491 0.000 1.044 96 A CA -0.390 51.522 52.037 -0.208 0.000 0.693 96 A CB 0.788 19.724 19.000 -0.105 0.000 1.272 96 A HN 0.781 nan 8.150 nan 0.000 0.402 97 Y N 0.728 121.053 120.300 0.041 0.000 2.512 97 Y HA 0.563 5.114 4.550 0.002 0.000 0.348 97 Y C 0.247 176.180 175.900 0.055 0.000 0.990 97 Y CA -0.694 57.437 58.100 0.052 0.000 1.033 97 Y CB 2.228 40.729 38.460 0.069 0.000 1.259 97 Y HN 0.703 nan 8.280 nan 0.000 0.461 98 K N 1.449 121.969 120.400 0.201 0.000 2.172 98 K HA 0.466 4.787 4.320 0.001 0.000 0.276 98 K C -1.011 175.695 176.600 0.177 0.000 1.013 98 K CA -0.270 56.105 56.287 0.147 0.000 0.913 98 K CB 0.867 33.425 32.500 0.096 0.000 1.055 98 K HN 0.735 nan 8.250 nan 0.000 0.461 99 T N 2.785 117.430 114.554 0.152 0.000 2.795 99 T HA 0.269 4.620 4.350 0.001 0.000 0.282 99 T C -0.871 173.888 174.700 0.098 0.000 0.980 99 T CA -0.338 61.854 62.100 0.154 0.000 1.012 99 T CB 1.392 70.363 68.868 0.171 0.000 0.936 99 T HN 0.535 nan 8.240 nan 0.000 0.457 100 T N 4.337 118.944 114.554 0.088 0.000 2.890 100 T HA 0.314 4.665 4.350 0.001 0.000 0.295 100 T C -0.335 174.390 174.700 0.041 0.000 0.993 100 T CA -0.820 61.313 62.100 0.055 0.000 0.979 100 T CB 1.210 70.111 68.868 0.055 0.000 0.967 100 T HN 0.498 nan 8.240 nan 0.000 0.441 101 Q N 1.636 121.444 119.800 0.013 0.000 2.259 101 Q HA 0.791 5.132 4.340 0.001 0.000 0.246 101 Q C -0.353 175.658 176.000 0.019 0.000 0.920 101 Q CA -0.839 54.966 55.803 0.004 0.000 0.895 101 Q CB 1.757 30.469 28.738 -0.043 0.000 1.220 101 Q HN 0.778 nan 8.270 nan 0.000 0.439 102 A N 2.430 125.269 122.820 0.032 0.000 2.581 102 A HA 0.531 4.852 4.320 0.001 0.000 0.290 102 A C -1.529 176.072 177.584 0.028 0.000 1.119 102 A CA -0.880 51.173 52.037 0.027 0.000 0.670 102 A CB 1.583 20.602 19.000 0.033 0.000 1.280 102 A HN 0.768 nan 8.150 nan 0.000 0.425 103 N N 1.144 119.853 118.700 0.014 0.000 2.531 103 N HA 0.414 5.155 4.740 0.001 0.000 0.268 103 N C -1.487 174.008 175.510 -0.024 0.000 1.023 103 N CA -0.506 52.542 53.050 -0.004 0.000 0.896 103 N CB 1.484 39.963 38.487 -0.014 0.000 1.233 103 N HN 0.458 nan 8.380 nan 0.000 0.512 104 K N 1.244 121.627 120.400 -0.028 0.000 2.512 104 K HA 0.364 4.685 4.320 0.001 0.000 0.263 104 K C -0.754 175.805 176.600 -0.069 0.000 0.966 104 K CA -0.748 55.521 56.287 -0.030 0.000 0.851 104 K CB 1.470 34.004 32.500 0.056 0.000 1.395 104 K HN 0.478 nan 8.250 nan 0.000 0.440 105 H N 0.675 119.769 119.070 0.040 0.000 2.707 105 H HA 0.272 4.829 4.556 0.002 0.000 0.359 105 H C 0.448 175.781 175.328 0.010 0.000 1.113 105 H CA -0.004 56.058 56.048 0.024 0.000 1.422 105 H CB 0.429 30.199 29.762 0.013 0.000 1.443 105 H HN 0.441 nan 8.280 nan 0.000 0.591 106 I N -0.185 120.439 120.570 0.090 0.000 2.750 106 I HA 0.547 4.718 4.170 0.001 0.000 0.308 106 I C -0.755 175.260 176.117 -0.170 0.000 1.016 106 I CA -0.992 60.281 61.300 -0.045 0.000 1.098 106 I CB 1.864 39.864 38.000 0.001 0.000 1.279 106 I HN 0.383 nan 8.210 nan 0.000 0.454 107 I N 4.853 125.181 120.570 -0.403 0.000 2.418 107 I HA 0.490 4.660 4.170 0.001 0.000 0.287 107 I C -0.414 175.408 176.117 -0.491 0.000 1.008 107 I CA -0.831 60.270 61.300 -0.332 0.000 1.104 107 I CB 1.972 39.824 38.000 -0.247 0.000 1.264 107 I HN 0.535 nan 8.210 nan 0.000 0.438 108 V N 2.722 122.465 119.914 -0.284 0.000 3.074 108 V HA 0.942 5.063 4.120 0.001 0.000 0.314 108 V C -0.109 175.939 176.094 -0.076 0.000 1.117 108 V CA -0.834 61.317 62.300 -0.248 0.000 1.014 108 V CB 1.708 33.430 31.823 -0.168 0.000 1.057 108 V HN 0.711 nan 8.190 nan 0.000 0.438 109 A N 0.677 123.482 122.820 -0.026 0.000 2.312 109 A HA 0.810 5.131 4.320 0.001 0.000 0.326 109 A C -0.238 177.311 177.584 -0.058 0.000 1.172 109 A CA -0.366 51.680 52.037 0.014 0.000 0.821 109 A CB 0.824 19.864 19.000 0.066 0.000 1.166 109 A HN 1.120 nan 8.150 nan 0.000 0.493 110 c N 1.054 119.562 118.600 -0.154 0.000 2.614 110 c HA 0.933 5.504 4.570 0.001 0.000 0.320 110 c C -0.321 173.452 174.090 -0.528 0.000 1.200 110 c CA -0.541 55.486 56.329 -0.503 0.000 1.700 110 c CB 1.339 43.208 42.510 -1.068 0.000 2.275 110 c HN 0.931 nan 8.230 nan 0.000 0.492 111 E N 0.133 120.083 120.200 -0.417 0.000 2.401 111 E HA 0.600 4.951 4.350 0.001 0.000 0.280 111 E C -0.268 176.364 176.600 0.053 0.000 1.039 111 E CA 0.168 56.534 56.400 -0.056 0.000 0.814 111 E CB 1.951 31.662 29.700 0.018 0.000 1.275 111 E HN 1.373 nan 8.360 nan 0.000 0.448 112 G N 1.331 110.243 108.800 0.188 0.000 2.566 112 G HA2 -0.154 3.806 3.960 0.001 0.000 0.599 112 G HA3 -0.154 3.806 3.960 0.001 0.000 0.599 112 G C -0.934 174.059 174.900 0.156 0.000 1.292 112 G CA -0.396 44.782 45.100 0.130 0.000 0.922 112 G HN 0.532 nan 8.290 nan 0.000 0.514 113 N N 1.134 119.887 118.700 0.088 0.000 2.549 113 N HA 0.627 5.368 4.740 0.001 0.000 0.281 113 N C -1.635 173.903 175.510 0.048 0.000 1.084 113 N CA -1.019 52.072 53.050 0.068 0.000 0.862 113 N CB 1.333 39.844 38.487 0.040 0.000 1.333 113 N HN 0.709 nan 8.380 nan 0.000 0.523 114 P HA 0.016 nan 4.420 nan 0.000 0.270 114 P C -1.206 176.167 177.300 0.122 0.000 1.223 114 P CA -0.042 63.100 63.100 0.069 0.000 0.785 114 P CB 0.502 32.228 31.700 0.045 0.000 0.923 115 Y N 2.053 122.332 120.300 -0.034 0.000 2.539 115 Y HA 0.345 4.896 4.550 0.001 0.000 0.352 115 Y C 0.223 176.088 175.900 -0.057 0.000 1.004 115 Y CA -0.425 57.648 58.100 -0.045 0.000 1.278 115 Y CB -0.196 38.222 38.460 -0.071 0.000 1.136 115 Y HN 0.246 nan 8.280 nan 0.000 0.528 116 V N 3.920 123.752 119.914 -0.138 0.000 3.158 116 V HA 0.747 4.868 4.120 0.001 0.000 0.311 116 V C -2.950 173.029 176.094 -0.192 0.000 1.181 116 V CA -3.402 58.814 62.300 -0.141 0.000 1.054 116 V CB 1.960 33.751 31.823 -0.053 0.000 1.085 116 V HN 0.463 nan 8.190 nan 0.000 0.446 117 P HA 0.280 nan 4.420 nan 0.000 0.271 117 P C 0.459 177.729 177.300 -0.050 0.000 1.220 117 P CA 0.341 63.384 63.100 -0.095 0.000 0.768 117 P CB 0.985 32.657 31.700 -0.048 0.000 0.848 118 V N -0.044 119.850 119.914 -0.032 0.000 3.548 118 V HA 0.304 4.425 4.120 0.001 0.000 0.279 118 V C 0.291 176.441 176.094 0.094 0.000 1.446 118 V CA 0.466 62.775 62.300 0.015 0.000 1.023 118 V CB -0.486 31.339 31.823 0.003 0.000 0.820 118 V HN 0.560 nan 8.190 nan 0.000 0.438 119 H N -0.460 118.598 119.070 -0.019 0.000 2.974 119 H HA 0.448 5.005 4.556 0.002 0.000 0.366 119 H C -2.252 173.090 175.328 0.023 0.000 1.155 119 H CA -0.645 55.408 56.048 0.009 0.000 1.186 119 H CB 2.626 32.380 29.762 -0.014 0.000 1.799 119 H HN 0.214 nan 8.280 nan 0.000 0.541 120 F N 4.330 123.897 119.950 -0.638 0.000 2.391 120 F HA 0.148 4.675 4.527 0.001 0.000 0.359 120 F C 0.548 175.946 175.800 -0.670 0.000 1.122 120 F CA -0.208 57.510 58.000 -0.470 0.000 1.120 120 F CB 0.973 39.768 39.000 -0.342 0.000 1.142 120 F HN 0.647 nan 8.300 nan 0.000 0.483 121 D N 3.516 123.525 120.400 -0.652 0.000 2.262 121 D HA 0.376 5.017 4.640 0.001 0.000 0.212 121 D C -0.307 175.872 176.300 -0.200 0.000 0.964 121 D CA 1.052 54.877 54.000 -0.292 0.000 0.875 121 D CB 0.522 41.255 40.800 -0.113 0.000 0.996 121 D HN 0.594 nan 8.370 nan 0.000 0.497 122 A N -1.025 121.549 122.820 -0.410 0.000 2.567 122 A HA 0.559 4.880 4.320 0.001 0.000 0.291 122 A C -1.226 176.288 177.584 -0.117 0.000 1.048 122 A CA -0.347 51.624 52.037 -0.110 0.000 0.661 122 A CB 0.758 19.719 19.000 -0.065 0.000 1.288 122 A HN 0.097 nan 8.150 nan 0.000 0.424 123 S N -0.265 115.512 115.700 0.128 0.000 2.532 123 S HA 0.920 5.391 4.470 0.001 0.000 0.301 123 S C -0.653 174.002 174.600 0.092 0.000 1.083 123 S CA -0.458 57.834 58.200 0.154 0.000 1.025 123 S CB 1.567 64.906 63.200 0.233 0.000 1.056 123 S HN 2.010 nan 8.310 nan 0.000 0.494 124 V N 0.000 119.976 119.914 0.104 0.000 2.409 124 V HA 0.000 4.121 4.120 0.001 0.000 0.244 124 V CA 0.000 62.362 62.300 0.103 0.000 1.235 124 V CB 0.000 31.856 31.823 0.056 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556