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 1q0m_1_D DATA FIRST_RESID 1 DATA SEQUENCE HCDLPCGVYD PAQARIEAES VKAIQEKMAA NDDLHFQIRA TVIKEQRAEL DATA SEQUENCE AKHHLDVLWS DYFKPPHFES YPELHTLVNE AVKALSAAKA STDPATGQKA DATA SEQUENCE LDYIAQIDKI FWETKKA 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.255 175.328 -0.122 0.000 0.993 1 H CA 0.000 55.756 56.048 -0.486 0.000 1.023 1 H CB 0.000 29.567 29.762 -0.324 0.000 1.292 2 C N -0.080 118.980 119.300 -0.400 0.000 2.791 2 C HA 0.318 4.778 4.460 0.000 0.000 0.270 2 C C 0.921 175.873 174.990 -0.065 0.000 1.257 2 C CA 0.451 59.352 59.018 -0.195 0.000 1.699 2 C CB -0.221 27.349 27.740 -0.284 0.000 1.904 2 C HN 0.556 nan 8.230 nan 0.000 0.603 3 D N -0.685 119.693 120.400 -0.037 0.000 3.068 3 D HA -0.166 4.474 4.640 0.000 0.000 0.218 3 D C 0.603 176.906 176.300 0.005 0.000 1.145 3 D CA 0.911 54.927 54.000 0.026 0.000 0.896 3 D CB -1.362 39.471 40.800 0.054 0.000 1.105 3 D HN 0.522 nan 8.370 nan 0.000 0.423 4 L N 0.631 121.836 121.223 -0.031 0.000 2.027 4 L HA 0.167 4.508 4.340 0.000 0.000 0.206 4 L C -1.023 175.846 176.870 -0.001 0.000 1.074 4 L CA 1.456 56.282 54.840 -0.023 0.000 0.745 4 L CB -1.199 40.833 42.059 -0.046 0.000 0.898 4 L HN 0.170 nan 8.230 nan 0.000 0.433 5 P HA 0.153 nan 4.420 nan 0.000 0.279 5 P C 0.309 177.594 177.300 -0.025 0.000 1.252 5 P CA -0.081 63.025 63.100 0.010 0.000 0.811 5 P CB 1.386 33.133 31.700 0.078 0.000 1.035 6 C N -2.181 117.065 119.300 -0.090 0.000 2.865 6 C HA 0.542 5.002 4.460 0.000 0.000 0.280 6 C C 1.607 176.567 174.990 -0.049 0.000 1.255 6 C CA 0.440 59.396 59.018 -0.103 0.000 1.705 6 C CB -1.037 26.581 27.740 -0.204 0.000 2.080 6 C HN 0.801 nan 8.230 nan 0.000 0.591 7 G N 0.867 109.668 108.800 0.002 0.000 2.179 7 G HA2 -0.194 3.766 3.960 0.000 0.000 0.260 7 G HA3 -0.194 3.766 3.960 0.000 0.000 0.260 7 G C -0.106 174.879 174.900 0.142 0.000 0.977 7 G CA 0.365 45.555 45.100 0.150 0.000 0.641 7 G HN 0.907 nan 8.290 nan 0.000 0.533 8 V N 0.930 120.793 119.914 -0.085 0.000 2.347 8 V HA 0.734 4.854 4.120 0.000 0.000 0.280 8 V C -0.317 175.695 176.094 -0.137 0.000 1.021 8 V CA -0.634 61.656 62.300 -0.016 0.000 0.847 8 V CB 0.701 32.528 31.823 0.007 0.000 0.990 8 V HN 0.279 nan 8.190 nan 0.000 0.444 9 Y N 2.118 122.459 120.300 0.069 0.000 2.588 9 Y HA 0.738 5.288 4.550 0.000 0.000 0.343 9 Y C -0.351 175.349 175.900 -0.333 0.000 1.065 9 Y CA -1.142 56.886 58.100 -0.120 0.000 1.038 9 Y CB 2.318 40.643 38.460 -0.226 0.000 1.297 9 Y HN 0.530 nan 8.280 nan 0.000 0.467 10 D N 1.217 121.359 120.400 -0.431 0.000 2.614 10 D HA 0.237 4.877 4.640 0.000 0.000 0.203 10 D C -2.601 173.330 176.300 -0.616 0.000 1.312 10 D CA -1.636 52.014 54.000 -0.584 0.000 0.889 10 D CB 2.605 43.295 40.800 -0.184 0.000 1.615 10 D HN 0.129 nan 8.370 nan 0.000 0.567 11 P HA -0.014 nan 4.420 nan 0.000 0.226 11 P C 1.067 178.221 177.300 -0.243 0.000 1.146 11 P CA 0.877 63.694 63.100 -0.473 0.000 0.773 11 P CB 0.300 31.737 31.700 -0.438 0.000 0.772 12 A N -0.165 122.540 122.820 -0.191 0.000 1.978 12 A HA -0.281 4.039 4.320 0.000 0.000 0.220 12 A C 2.191 179.671 177.584 -0.174 0.000 1.170 12 A CA 1.512 53.482 52.037 -0.112 0.000 0.636 12 A CB -1.021 17.944 19.000 -0.059 0.000 0.810 12 A HN 0.237 nan 8.150 nan 0.000 0.448 13 Q N -0.693 118.922 119.800 -0.309 0.000 2.050 13 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 13 Q C 2.482 178.274 176.000 -0.347 0.000 0.980 13 Q CA 1.542 57.046 55.803 -0.498 0.000 0.840 13 Q CB -0.394 27.769 28.738 -0.958 0.000 0.898 13 Q HN 0.696 nan 8.270 nan 0.000 0.424 14 A N 1.284 123.987 122.820 -0.196 0.000 1.898 14 A HA -0.191 4.129 4.320 0.000 0.000 0.216 14 A C 2.068 179.665 177.584 0.021 0.000 1.181 14 A CA 1.357 53.414 52.037 0.033 0.000 0.620 14 A CB -0.515 18.512 19.000 0.045 0.000 0.819 14 A HN 0.227 nan 8.150 nan 0.000 0.442 15 R N -0.186 120.300 120.500 -0.023 0.000 2.083 15 R HA -0.115 4.225 4.340 0.000 0.000 0.237 15 R C 1.936 178.238 176.300 0.004 0.000 1.137 15 R CA 1.880 57.979 56.100 -0.001 0.000 0.951 15 R CB -0.425 29.871 30.300 -0.007 0.000 0.851 15 R HN 0.551 nan 8.270 nan 0.000 0.434 16 I N 0.958 121.519 120.570 -0.015 0.000 2.226 16 I HA -0.249 3.921 4.170 0.000 0.000 0.245 16 I C 2.189 178.319 176.117 0.021 0.000 1.100 16 I CA 1.183 62.480 61.300 -0.004 0.000 1.374 16 I CB -0.255 37.731 38.000 -0.023 0.000 1.057 16 I HN 0.216 nan 8.210 nan 0.000 0.413 17 E N 0.880 121.106 120.200 0.044 0.000 2.106 17 E HA -0.136 4.214 4.350 0.000 0.000 0.192 17 E C 2.339 178.970 176.600 0.051 0.000 0.984 17 E CA 1.330 57.769 56.400 0.066 0.000 0.806 17 E CB -0.263 29.512 29.700 0.124 0.000 0.750 17 E HN 0.487 nan 8.360 nan 0.000 0.458 18 A N 1.350 124.200 122.820 0.049 0.000 1.969 18 A HA -0.186 4.135 4.320 0.000 0.000 0.218 18 A C 2.010 179.613 177.584 0.031 0.000 1.169 18 A CA 1.334 53.397 52.037 0.042 0.000 0.635 18 A CB -0.380 18.647 19.000 0.046 0.000 0.810 18 A HN 0.190 nan 8.150 nan 0.000 0.445 19 E N -0.275 119.940 120.200 0.026 0.000 2.106 19 E HA -0.102 4.248 4.350 0.000 0.000 0.192 19 E C 2.213 178.827 176.600 0.022 0.000 0.984 19 E CA 1.154 57.567 56.400 0.021 0.000 0.806 19 E CB -0.099 29.610 29.700 0.016 0.000 0.750 19 E HN 0.565 nan 8.360 nan 0.000 0.458 20 S N 0.219 115.934 115.700 0.025 0.000 2.368 20 S HA -0.117 4.353 4.470 0.000 0.000 0.224 20 S C 2.156 176.769 174.600 0.022 0.000 1.029 20 S CA 0.666 58.880 58.200 0.024 0.000 0.988 20 S CB -0.057 63.158 63.200 0.025 0.000 0.838 20 S HN 0.063 nan 8.310 nan 0.000 0.462 21 V N 1.993 121.920 119.914 0.022 0.000 2.287 21 V HA -0.227 3.894 4.120 0.000 0.000 0.248 21 V C 2.419 178.524 176.094 0.017 0.000 1.053 21 V CA 1.937 64.247 62.300 0.017 0.000 1.027 21 V CB -0.502 31.333 31.823 0.020 0.000 0.646 21 V HN 0.442 nan 8.190 nan 0.000 0.447 22 K N -0.030 120.382 120.400 0.020 0.000 2.057 22 K HA -0.140 4.180 4.320 0.000 0.000 0.206 22 K C 2.210 178.824 176.600 0.024 0.000 1.050 22 K CA 1.393 57.692 56.287 0.020 0.000 0.935 22 K CB -0.320 32.191 32.500 0.017 0.000 0.715 22 K HN 0.421 nan 8.250 nan 0.000 0.439 23 A N 1.332 124.168 122.820 0.027 0.000 1.940 23 A HA -0.157 4.163 4.320 0.000 0.000 0.219 23 A C 2.041 179.653 177.584 0.048 0.000 1.176 23 A CA 1.483 53.541 52.037 0.035 0.000 0.631 23 A CB -0.537 18.483 19.000 0.034 0.000 0.814 23 A HN 0.350 nan 8.150 nan 0.000 0.446 24 I N -0.752 119.841 120.570 0.038 0.000 2.252 24 I HA -0.287 3.883 4.170 0.000 0.000 0.245 24 I C 2.750 178.892 176.117 0.041 0.000 1.102 24 I CA 1.385 62.707 61.300 0.037 0.000 1.385 24 I CB -0.435 37.563 38.000 -0.003 0.000 1.064 24 I HN 0.428 nan 8.210 nan 0.000 0.414 25 Q N 0.553 120.369 119.800 0.028 0.000 2.124 25 Q HA -0.230 4.111 4.340 0.000 0.000 0.202 25 Q C 2.067 178.097 176.000 0.049 0.000 0.977 25 Q CA 1.467 57.287 55.803 0.029 0.000 0.850 25 Q CB -0.138 28.611 28.738 0.019 0.000 0.901 25 Q HN 0.552 nan 8.270 nan 0.000 0.429 26 E N 0.903 121.133 120.200 0.050 0.000 2.072 26 E HA -0.160 4.190 4.350 0.000 0.000 0.191 26 E C 1.892 178.540 176.600 0.079 0.000 0.985 26 E CA 0.840 57.271 56.400 0.052 0.000 0.801 26 E CB 0.002 29.726 29.700 0.040 0.000 0.750 26 E HN 0.275 nan 8.360 nan 0.000 0.452 27 K N 0.363 120.833 120.400 0.116 0.000 2.148 27 K HA -0.050 4.270 4.320 0.000 0.000 0.204 27 K C 2.095 178.867 176.600 0.286 0.000 1.050 27 K CA 1.002 57.400 56.287 0.185 0.000 0.942 27 K CB -0.077 32.591 32.500 0.281 0.000 0.724 27 K HN 0.122 nan 8.250 nan 0.000 0.446 28 M N 0.131 119.883 119.600 0.254 0.000 2.358 28 M HA -0.114 4.366 4.480 0.000 0.000 0.264 28 M C 2.103 178.505 176.300 0.170 0.000 1.064 28 M CA 1.131 56.584 55.300 0.254 0.000 1.093 28 M CB -0.113 32.541 32.600 0.090 0.000 1.401 28 M HN 0.163 nan 8.290 nan 0.000 0.440 29 A N -0.270 122.616 122.820 0.110 0.000 2.123 29 A HA 0.265 4.585 4.320 0.000 0.000 0.214 29 A C 2.135 179.750 177.584 0.053 0.000 1.152 29 A CA 1.234 53.311 52.037 0.068 0.000 0.728 29 A CB -0.383 18.644 19.000 0.045 0.000 0.814 29 A HN 0.450 nan 8.150 nan 0.000 0.464 30 A N -0.962 121.890 122.820 0.052 0.000 2.220 30 A HA 0.241 4.562 4.320 0.000 0.000 0.211 30 A C 0.608 178.170 177.584 -0.036 0.000 1.176 30 A CA 0.314 52.353 52.037 0.003 0.000 0.834 30 A CB -0.021 18.969 19.000 -0.017 0.000 0.868 30 A HN 0.356 nan 8.150 nan 0.000 0.488 31 N N 0.623 119.317 118.700 -0.010 0.000 2.558 31 N HA 0.157 4.897 4.740 0.000 0.000 0.285 31 N C -1.034 174.541 175.510 0.108 0.000 1.112 31 N CA -0.236 52.773 53.050 -0.069 0.000 0.857 31 N CB 1.496 39.705 38.487 -0.463 0.000 1.376 31 N HN 0.190 nan 8.380 nan 0.000 0.526 32 D N 1.224 121.668 120.400 0.073 0.000 2.328 32 D HA -0.002 4.638 4.640 0.000 0.000 0.221 32 D C -0.125 176.240 176.300 0.108 0.000 1.072 32 D CA -0.250 53.808 54.000 0.097 0.000 0.850 32 D CB -0.276 40.556 40.800 0.055 0.000 0.922 32 D HN 0.554 nan 8.370 nan 0.000 0.516 33 D N 0.221 120.697 120.400 0.128 0.000 2.493 33 D HA -0.078 4.562 4.640 0.000 0.000 0.240 33 D C 1.436 177.837 176.300 0.168 0.000 1.142 33 D CA -0.403 53.682 54.000 0.142 0.000 0.872 33 D CB 0.700 41.587 40.800 0.145 0.000 1.173 33 D HN -0.048 nan 8.370 nan 0.000 0.467 34 L N 4.816 126.104 121.223 0.108 0.000 1.990 34 L HA -0.231 4.109 4.340 0.000 0.000 0.213 34 L C 1.566 178.408 176.870 -0.048 0.000 1.072 34 L CA 2.086 56.928 54.840 0.004 0.000 0.755 34 L CB -0.936 41.076 42.059 -0.078 0.000 0.889 34 L HN 0.683 nan 8.230 nan 0.000 0.432 35 H N -2.074 117.040 119.070 0.073 0.000 2.421 35 H HA -0.146 4.410 4.556 0.000 0.000 0.298 35 H C 1.734 177.112 175.328 0.084 0.000 1.087 35 H CA 2.001 58.087 56.048 0.063 0.000 1.330 35 H CB -0.395 29.404 29.762 0.062 0.000 1.388 35 H HN 0.466 nan 8.280 nan 0.000 0.526 36 F N 1.489 121.500 119.950 0.101 0.000 2.146 36 F HA -0.174 4.353 4.527 0.000 0.000 0.298 36 F C 2.078 177.894 175.800 0.026 0.000 1.096 36 F CA 1.127 59.160 58.000 0.056 0.000 1.275 36 F CB -0.044 38.982 39.000 0.043 0.000 1.008 36 F HN 0.033 nan 8.300 nan 0.000 0.480 37 Q N 0.536 120.318 119.800 -0.030 0.000 2.124 37 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 37 Q C 2.499 178.396 176.000 -0.172 0.000 0.977 37 Q CA 1.847 57.572 55.803 -0.130 0.000 0.850 37 Q CB -0.452 28.281 28.738 -0.009 0.000 0.901 37 Q HN 0.530 nan 8.270 nan 0.000 0.429 38 I N 0.177 120.670 120.570 -0.128 0.000 2.202 38 I HA -0.266 3.904 4.170 0.000 0.000 0.242 38 I C 2.500 178.541 176.117 -0.128 0.000 1.091 38 I CA 1.035 62.266 61.300 -0.115 0.000 1.368 38 I CB -0.219 37.719 38.000 -0.104 0.000 1.058 38 I HN 0.134 nan 8.210 nan 0.000 0.410 39 R N 0.808 121.224 120.500 -0.140 0.000 2.081 39 R HA -0.135 4.205 4.340 0.000 0.000 0.235 39 R C 2.451 178.617 176.300 -0.223 0.000 1.131 39 R CA 1.501 57.516 56.100 -0.142 0.000 0.960 39 R CB -0.528 29.715 30.300 -0.096 0.000 0.856 39 R HN 0.368 nan 8.270 nan 0.000 0.436 40 A N 0.547 123.120 122.820 -0.411 0.000 1.902 40 A HA -0.159 4.161 4.320 0.000 0.000 0.217 40 A C 2.194 179.652 177.584 -0.210 0.000 1.181 40 A CA 1.966 53.762 52.037 -0.403 0.000 0.623 40 A CB -0.808 17.805 19.000 -0.644 0.000 0.818 40 A HN 0.275 nan 8.150 nan 0.000 0.443 41 T N -0.396 114.053 114.554 -0.176 0.000 2.746 41 T HA -0.108 4.242 4.350 0.000 0.000 0.267 41 T C 1.891 176.542 174.700 -0.081 0.000 1.039 41 T CA 1.537 63.573 62.100 -0.106 0.000 1.142 41 T CB -0.421 68.394 68.868 -0.088 0.000 0.866 41 T HN 0.154 nan 8.240 nan 0.000 0.444 42 V N 1.389 121.253 119.914 -0.084 0.000 2.295 42 V HA -0.133 3.987 4.120 0.000 0.000 0.246 42 V C 2.379 178.442 176.094 -0.052 0.000 1.049 42 V CA 1.545 63.809 62.300 -0.059 0.000 1.024 42 V CB -0.551 31.240 31.823 -0.052 0.000 0.648 42 V HN 0.485 nan 8.190 nan 0.000 0.447 43 I N -0.216 120.316 120.570 -0.064 0.000 2.315 43 I HA -0.228 3.942 4.170 0.000 0.000 0.248 43 I C 2.537 178.631 176.117 -0.038 0.000 1.117 43 I CA 1.625 62.897 61.300 -0.047 0.000 1.404 43 I CB -0.399 37.571 38.000 -0.050 0.000 1.071 43 I HN 0.284 nan 8.210 nan 0.000 0.419 44 K N 1.252 121.623 120.400 -0.049 0.000 2.097 44 K HA -0.266 4.054 4.320 0.000 0.000 0.206 44 K C 2.033 178.619 176.600 -0.022 0.000 1.049 44 K CA 1.709 57.977 56.287 -0.033 0.000 0.933 44 K CB 0.022 32.497 32.500 -0.040 0.000 0.717 44 K HN 0.079 nan 8.250 nan 0.000 0.442 45 E N 0.777 120.960 120.200 -0.028 0.000 2.077 45 E HA -0.199 4.151 4.350 0.000 0.000 0.193 45 E C 1.972 178.562 176.600 -0.018 0.000 0.989 45 E CA 1.720 58.106 56.400 -0.022 0.000 0.800 45 E CB 0.059 29.743 29.700 -0.027 0.000 0.746 45 E HN 0.404 nan 8.360 nan 0.000 0.452 46 Q N -0.550 119.238 119.800 -0.020 0.000 2.079 46 Q HA -0.094 4.247 4.340 0.000 0.000 0.200 46 Q C 2.236 178.230 176.000 -0.010 0.000 0.974 46 Q CA 1.056 56.848 55.803 -0.018 0.000 0.840 46 Q CB -0.061 28.666 28.738 -0.018 0.000 0.898 46 Q HN 0.086 nan 8.270 nan 0.000 0.430 47 R N 0.423 120.922 120.500 -0.002 0.000 2.092 47 R HA -0.017 4.323 4.340 0.000 0.000 0.231 47 R C 2.126 178.438 176.300 0.020 0.000 1.119 47 R CA 1.260 57.368 56.100 0.014 0.000 0.970 47 R CB -0.822 29.488 30.300 0.016 0.000 0.864 47 R HN 0.271 nan 8.270 nan 0.000 0.440 48 A N 1.099 123.926 122.820 0.011 0.000 1.930 48 A HA -0.188 4.132 4.320 0.000 0.000 0.217 48 A C 2.142 179.734 177.584 0.013 0.000 1.175 48 A CA 1.643 53.690 52.037 0.016 0.000 0.627 48 A CB -0.312 18.693 19.000 0.008 0.000 0.815 48 A HN 0.268 nan 8.150 nan 0.000 0.443 49 E N 0.302 120.502 120.200 0.000 0.000 2.077 49 E HA -0.133 4.218 4.350 0.000 0.000 0.193 49 E C 1.799 178.393 176.600 -0.010 0.000 0.989 49 E CA 1.281 57.678 56.400 -0.006 0.000 0.800 49 E CB -0.427 29.261 29.700 -0.020 0.000 0.746 49 E HN 0.592 nan 8.360 nan 0.000 0.452 50 L N -0.218 120.991 121.223 -0.024 0.000 2.046 50 L HA -0.127 4.213 4.340 0.000 0.000 0.208 50 L C 2.497 179.331 176.870 -0.060 0.000 1.077 50 L CA 1.076 55.869 54.840 -0.078 0.000 0.747 50 L CB -0.569 41.472 42.059 -0.030 0.000 0.896 50 L HN 0.233 nan 8.230 nan 0.000 0.432 51 A N 0.159 123.013 122.820 0.055 0.000 1.902 51 A HA -0.232 4.088 4.320 0.000 0.000 0.217 51 A C 2.314 179.944 177.584 0.077 0.000 1.181 51 A CA 1.735 53.841 52.037 0.114 0.000 0.623 51 A CB -0.347 18.705 19.000 0.086 0.000 0.818 51 A HN 0.319 nan 8.150 nan 0.000 0.443 52 K N -1.479 118.947 120.400 0.042 0.000 2.057 52 K HA -0.201 4.119 4.320 0.000 0.000 0.207 52 K C 2.095 178.721 176.600 0.042 0.000 1.049 52 K CA 1.658 57.965 56.287 0.033 0.000 0.931 52 K CB -0.355 32.157 32.500 0.020 0.000 0.714 52 K HN 0.746 nan 8.250 nan 0.000 0.440 53 H N 0.724 119.750 119.070 -0.073 0.000 2.321 53 H HA -0.131 4.425 4.556 0.000 0.000 0.300 53 H C 1.981 177.287 175.328 -0.037 0.000 1.087 53 H CA 1.841 57.835 56.048 -0.091 0.000 1.319 53 H CB -0.023 29.616 29.762 -0.205 0.000 1.379 53 H HN 0.255 nan 8.280 nan 0.000 0.501 54 H N -0.022 119.014 119.070 -0.057 0.000 2.353 54 H HA -0.093 4.464 4.556 0.000 0.000 0.300 54 H C 2.590 177.877 175.328 -0.069 0.000 1.090 54 H CA 1.518 57.499 56.048 -0.112 0.000 1.327 54 H CB -0.300 29.435 29.762 -0.045 0.000 1.383 54 H HN 0.374 nan 8.280 nan 0.000 0.508 55 L N 0.344 121.628 121.223 0.102 0.000 2.093 55 L HA -0.143 4.197 4.340 0.000 0.000 0.208 55 L C 2.140 179.104 176.870 0.156 0.000 1.085 55 L CA 0.949 55.853 54.840 0.107 0.000 0.755 55 L CB -0.256 41.848 42.059 0.075 0.000 0.904 55 L HN 0.097 nan 8.230 nan 0.000 0.435 56 D N -0.139 120.321 120.400 0.101 0.000 2.149 56 D HA -0.158 4.482 4.640 0.000 0.000 0.198 56 D C 2.314 178.774 176.300 0.268 0.000 0.990 56 D CA 1.080 55.194 54.000 0.190 0.000 0.839 56 D CB -0.157 40.712 40.800 0.115 0.000 0.948 56 D HN 0.089 nan 8.370 nan 0.000 0.460 57 V N 0.959 120.929 119.914 0.093 0.000 2.343 57 V HA -0.198 3.922 4.120 0.000 0.000 0.247 57 V C 2.622 178.865 176.094 0.248 0.000 1.051 57 V CA 1.029 63.409 62.300 0.134 0.000 1.036 57 V CB -0.380 31.463 31.823 0.033 0.000 0.654 57 V HN 0.210 nan 8.190 nan 0.000 0.451 58 L N -1.585 119.774 121.223 0.226 0.000 2.046 58 L HA -0.216 4.125 4.340 0.000 0.000 0.208 58 L C 2.320 179.425 176.870 0.391 0.000 1.077 58 L CA 2.238 57.183 54.840 0.175 0.000 0.747 58 L CB -0.544 41.585 42.059 0.117 0.000 0.896 58 L HN 0.547 nan 8.230 nan 0.000 0.432 59 W N 1.012 122.521 121.300 0.347 0.000 2.381 59 W HA -0.225 4.435 4.660 0.000 0.000 0.301 59 W C 2.902 179.672 176.519 0.419 0.000 1.205 59 W CA 1.861 59.494 57.345 0.479 0.000 1.285 59 W CB -0.186 29.470 29.460 0.328 0.000 1.133 59 W HN 0.217 nan 8.180 nan 0.000 0.521 60 S N -1.067 114.791 115.700 0.263 0.000 2.425 60 S HA -0.073 4.397 4.470 0.000 0.000 0.225 60 S C 1.227 175.842 174.600 0.025 0.000 1.024 60 S CA 1.405 59.591 58.200 -0.023 0.000 0.951 60 S CB -0.325 62.965 63.200 0.151 0.000 0.796 60 S HN 0.187 nan 8.310 nan 0.000 0.498 61 D N -0.315 120.158 120.400 0.121 0.000 2.725 61 D HA 0.174 4.814 4.640 0.000 0.000 0.269 61 D C 1.564 177.856 176.300 -0.012 0.000 1.018 61 D CA 0.600 54.678 54.000 0.131 0.000 0.956 61 D CB -0.637 40.349 40.800 0.310 0.000 1.141 61 D HN 0.404 nan 8.370 nan 0.000 0.478 62 Y N 1.050 121.134 120.300 -0.360 0.000 2.130 62 Y HA 0.047 4.597 4.550 0.000 0.000 0.287 62 Y C 0.197 175.817 175.900 -0.468 0.000 1.124 62 Y CA 0.664 58.256 58.100 -0.848 0.000 1.118 62 Y CB -0.370 37.258 38.460 -1.386 0.000 0.994 62 Y HN -0.265 nan 8.280 nan 0.000 0.497 63 F N 3.134 122.863 119.950 -0.367 0.000 2.538 63 F HA 0.184 4.711 4.527 0.000 0.000 0.371 63 F C 0.394 175.989 175.800 -0.341 0.000 1.087 63 F CA -0.142 57.598 58.000 -0.434 0.000 1.250 63 F CB 0.225 38.898 39.000 -0.545 0.000 1.110 63 F HN -0.077 nan 8.300 nan 0.000 0.570 64 K N 4.688 125.002 120.400 -0.144 0.000 2.211 64 K HA 0.372 4.693 4.320 0.000 0.000 0.237 64 K C -1.804 174.699 176.600 -0.161 0.000 1.002 64 K CA -2.115 54.036 56.287 -0.227 0.000 0.885 64 K CB 0.620 32.873 32.500 -0.412 0.000 1.136 64 K HN 0.084 nan 8.250 nan 0.000 0.448 65 P HA -0.155 nan 4.420 nan 0.000 0.217 65 P C -1.504 175.808 177.300 0.021 0.000 1.158 65 P CA 1.901 65.078 63.100 0.129 0.000 0.887 65 P CB -0.576 31.151 31.700 0.045 0.000 0.792 66 P HA -0.172 nan 4.420 nan 0.000 0.216 66 P C 1.188 178.431 177.300 -0.096 0.000 1.150 66 P CA 1.523 64.535 63.100 -0.147 0.000 0.837 66 P CB -0.507 31.049 31.700 -0.240 0.000 0.786 67 H N -2.552 116.437 119.070 -0.134 0.000 2.353 67 H HA -0.076 4.481 4.556 0.000 0.000 0.300 67 H C 1.547 176.764 175.328 -0.186 0.000 1.090 67 H CA 0.769 56.723 56.048 -0.158 0.000 1.327 67 H CB -0.548 29.038 29.762 -0.294 0.000 1.383 67 H HN 0.099 nan 8.280 nan 0.000 0.508 68 F N 1.109 121.086 119.950 0.044 0.000 2.293 68 F HA -0.079 4.448 4.527 0.000 0.000 0.300 68 F C 2.164 177.954 175.800 -0.015 0.000 1.086 68 F CA 0.907 58.856 58.000 -0.085 0.000 1.375 68 F CB -0.118 38.767 39.000 -0.192 0.000 1.045 68 F HN 0.216 nan 8.300 nan 0.000 0.516 69 E N -0.649 119.635 120.200 0.141 0.000 2.170 69 E HA -0.083 4.267 4.350 0.000 0.000 0.191 69 E C 2.238 178.833 176.600 -0.009 0.000 0.981 69 E CA 1.062 57.502 56.400 0.068 0.000 0.830 69 E CB -0.159 29.563 29.700 0.037 0.000 0.775 69 E HN 0.233 nan 8.360 nan 0.000 0.470 70 S N 0.101 115.769 115.700 -0.054 0.000 2.406 70 S HA -0.067 4.403 4.470 0.000 0.000 0.228 70 S C 0.117 174.422 174.600 -0.492 0.000 1.020 70 S CA 0.867 58.908 58.200 -0.265 0.000 0.965 70 S CB 0.011 63.035 63.200 -0.292 0.000 0.798 70 S HN 0.224 nan 8.310 nan 0.000 0.488 71 Y N 0.215 120.504 120.300 -0.018 0.000 2.787 71 Y HA 0.367 4.917 4.550 0.000 0.000 0.352 71 Y C -2.342 173.561 175.900 0.003 0.000 1.027 71 Y CA -2.347 55.735 58.100 -0.029 0.000 1.219 71 Y CB 0.878 39.279 38.460 -0.098 0.000 1.110 71 Y HN 0.070 nan 8.280 nan 0.000 0.614 72 P HA -0.208 nan 4.420 nan 0.000 0.221 72 P C 1.304 178.686 177.300 0.137 0.000 1.145 72 P CA 1.447 64.621 63.100 0.122 0.000 0.795 72 P CB 0.416 32.163 31.700 0.078 0.000 0.775 73 E N -0.448 119.829 120.200 0.128 0.000 2.489 73 E HA -0.043 4.308 4.350 0.000 0.000 0.193 73 E C 1.678 178.336 176.600 0.096 0.000 1.057 73 E CA 0.188 56.653 56.400 0.109 0.000 0.866 73 E CB -0.932 28.826 29.700 0.096 0.000 0.916 73 E HN 0.170 nan 8.360 nan 0.000 0.500 74 L N 1.842 123.121 121.223 0.093 0.000 2.046 74 L HA -0.172 4.168 4.340 0.000 0.000 0.208 74 L C 2.292 179.231 176.870 0.115 0.000 1.077 74 L CA 1.845 56.692 54.840 0.012 0.000 0.747 74 L CB -0.796 41.176 42.059 -0.144 0.000 0.896 74 L HN 0.138 nan 8.230 nan 0.000 0.432 75 H N -0.899 118.316 119.070 0.243 0.000 2.290 75 H HA -0.140 4.416 4.556 0.000 0.000 0.298 75 H C 2.104 177.430 175.328 -0.003 0.000 1.087 75 H CA 2.113 58.272 56.048 0.185 0.000 1.291 75 H CB -0.710 29.112 29.762 0.100 0.000 1.369 75 H HN 0.359 nan 8.280 nan 0.000 0.492 76 T N 1.838 116.467 114.554 0.125 0.000 2.788 76 T HA -0.119 4.231 4.350 0.000 0.000 0.268 76 T C 2.218 176.865 174.700 -0.089 0.000 1.044 76 T CA 0.989 63.086 62.100 -0.004 0.000 1.139 76 T CB -0.437 68.440 68.868 0.014 0.000 0.867 76 T HN 0.076 nan 8.240 nan 0.000 0.454 77 L N 1.476 122.667 121.223 -0.054 0.000 1.989 77 L HA -0.048 4.292 4.340 0.000 0.000 0.211 77 L C 2.412 179.170 176.870 -0.186 0.000 1.071 77 L CA 1.680 56.452 54.840 -0.115 0.000 0.749 77 L CB -0.849 41.196 42.059 -0.024 0.000 0.890 77 L HN 0.089 nan 8.230 nan 0.000 0.431 78 V N 0.289 120.143 119.914 -0.099 0.000 2.427 78 V HA -0.264 3.856 4.120 0.000 0.000 0.248 78 V C 2.525 178.479 176.094 -0.233 0.000 1.051 78 V CA 1.918 64.153 62.300 -0.110 0.000 1.048 78 V CB -1.068 30.751 31.823 -0.006 0.000 0.666 78 V HN 0.625 nan 8.190 nan 0.000 0.456 79 N N 0.345 118.879 118.700 -0.277 0.000 2.120 79 N HA -0.199 4.541 4.740 0.000 0.000 0.188 79 N C 1.841 177.187 175.510 -0.275 0.000 1.024 79 N CA 1.644 54.513 53.050 -0.301 0.000 0.852 79 N CB 0.064 38.391 38.487 -0.268 0.000 1.003 79 N HN 0.623 nan 8.380 nan 0.000 0.424 80 E N 0.209 120.198 120.200 -0.352 0.000 2.152 80 E HA -0.071 4.280 4.350 0.000 0.000 0.192 80 E C 1.959 178.221 176.600 -0.564 0.000 0.983 80 E CA 0.717 56.829 56.400 -0.480 0.000 0.818 80 E CB -0.038 29.240 29.700 -0.703 0.000 0.758 80 E HN 0.401 nan 8.360 nan 0.000 0.467 81 A N 1.427 123.928 122.820 -0.531 0.000 1.873 81 A HA -0.150 4.170 4.320 0.000 0.000 0.215 81 A C 2.572 180.110 177.584 -0.077 0.000 1.186 81 A CA 1.625 53.531 52.037 -0.219 0.000 0.616 81 A CB -0.838 18.112 19.000 -0.083 0.000 0.823 81 A HN 0.224 nan 8.150 nan 0.000 0.442 82 V N -2.097 117.748 119.914 -0.114 0.000 2.515 82 V HA -0.167 3.953 4.120 0.000 0.000 0.250 82 V C 1.983 178.039 176.094 -0.063 0.000 1.058 82 V CA 2.237 64.493 62.300 -0.074 0.000 1.064 82 V CB -0.879 30.880 31.823 -0.105 0.000 0.675 82 V HN 0.471 nan 8.190 nan 0.000 0.461 83 K N 1.031 121.376 120.400 -0.091 0.000 2.148 83 K HA 0.111 4.432 4.320 0.000 0.000 0.204 83 K C 2.398 178.992 176.600 -0.009 0.000 1.050 83 K CA 1.327 57.579 56.287 -0.058 0.000 0.942 83 K CB -0.431 32.023 32.500 -0.077 0.000 0.724 83 K HN 0.585 nan 8.250 nan 0.000 0.446 84 A N 1.185 124.017 122.820 0.021 0.000 1.930 84 A HA -0.107 4.213 4.320 0.000 0.000 0.217 84 A C 2.037 179.659 177.584 0.063 0.000 1.175 84 A CA 1.133 53.228 52.037 0.097 0.000 0.627 84 A CB -0.480 18.667 19.000 0.246 0.000 0.815 84 A HN 0.153 nan 8.150 nan 0.000 0.443 85 L N -0.594 120.654 121.223 0.043 0.000 2.093 85 L HA -0.126 4.214 4.340 0.000 0.000 0.208 85 L C 2.784 179.664 176.870 0.015 0.000 1.085 85 L CA 1.283 56.141 54.840 0.031 0.000 0.755 85 L CB -0.296 41.779 42.059 0.027 0.000 0.904 85 L HN 0.307 nan 8.230 nan 0.000 0.435 86 S N -0.160 115.542 115.700 0.005 0.000 2.383 86 S HA -0.136 4.334 4.470 0.000 0.000 0.227 86 S C 2.173 176.774 174.600 0.002 0.000 1.026 86 S CA 1.137 59.336 58.200 -0.003 0.000 0.981 86 S CB -0.204 62.988 63.200 -0.013 0.000 0.818 86 S HN 0.497 nan 8.310 nan 0.000 0.472 87 A N 1.391 124.217 122.820 0.011 0.000 1.930 87 A HA 0.177 4.498 4.320 0.000 0.000 0.217 87 A C 2.298 179.890 177.584 0.013 0.000 1.175 87 A CA 1.532 53.577 52.037 0.013 0.000 0.627 87 A CB -0.882 18.133 19.000 0.025 0.000 0.815 87 A HN 0.502 nan 8.150 nan 0.000 0.443 88 A N -0.218 122.612 122.820 0.017 0.000 1.969 88 A HA -0.102 4.218 4.320 0.000 0.000 0.218 88 A C 2.061 179.648 177.584 0.004 0.000 1.169 88 A CA 1.621 53.666 52.037 0.014 0.000 0.635 88 A CB -0.352 18.660 19.000 0.021 0.000 0.810 88 A HN 0.534 nan 8.150 nan 0.000 0.445 89 K N -0.324 120.077 120.400 0.002 0.000 2.097 89 K HA -0.050 4.270 4.320 0.000 0.000 0.206 89 K C 1.731 178.325 176.600 -0.010 0.000 1.049 89 K CA 1.187 57.470 56.287 -0.006 0.000 0.933 89 K CB -0.226 32.269 32.500 -0.008 0.000 0.717 89 K HN 0.414 nan 8.250 nan 0.000 0.442 90 A N 0.676 123.492 122.820 -0.006 0.000 2.302 90 A HA 0.082 4.402 4.320 0.000 0.000 0.219 90 A C 0.407 177.988 177.584 -0.005 0.000 1.243 90 A CA 0.017 52.049 52.037 -0.008 0.000 0.856 90 A CB 0.143 19.140 19.000 -0.006 0.000 0.893 90 A HN 0.117 nan 8.150 nan 0.000 0.491 91 S N -1.658 114.040 115.700 -0.004 0.000 2.569 91 S HA 0.470 4.941 4.470 0.000 0.000 0.280 91 S C 0.742 175.341 174.600 -0.002 0.000 1.111 91 S CA 0.328 58.527 58.200 -0.001 0.000 0.887 91 S CB 1.484 64.686 63.200 0.004 0.000 1.095 91 S HN 0.531 nan 8.310 nan 0.000 0.476 92 T N -0.754 113.800 114.554 0.001 0.000 3.054 92 T HA 0.243 4.593 4.350 0.000 0.000 0.255 92 T C 0.082 174.789 174.700 0.011 0.000 1.035 92 T CA -0.132 61.971 62.100 0.005 0.000 0.941 92 T CB -0.151 68.721 68.868 0.007 0.000 1.026 92 T HN 0.480 nan 8.240 nan 0.000 0.533 93 D N 2.965 123.371 120.400 0.009 0.000 2.339 93 D HA 0.228 4.868 4.640 0.000 0.000 0.256 93 D C -1.727 174.579 176.300 0.010 0.000 1.214 93 D CA -2.404 51.602 54.000 0.010 0.000 0.877 93 D CB 1.808 42.612 40.800 0.008 0.000 1.111 93 D HN 0.013 nan 8.370 nan 0.000 0.478 94 P HA -0.119 nan 4.420 nan 0.000 0.220 94 P C 0.857 178.161 177.300 0.006 0.000 1.144 94 P CA 1.072 64.179 63.100 0.012 0.000 0.800 94 P CB 0.234 31.942 31.700 0.014 0.000 0.772 95 A N -0.389 122.433 122.820 0.003 0.000 1.972 95 A HA -0.182 4.138 4.320 0.000 0.000 0.219 95 A C 2.230 179.812 177.584 -0.003 0.000 1.169 95 A CA 2.303 54.337 52.037 -0.004 0.000 0.635 95 A CB -1.843 17.155 19.000 -0.004 0.000 0.810 95 A HN 0.341 nan 8.150 nan 0.000 0.446 96 T N -2.914 111.643 114.554 0.005 0.000 2.857 96 T HA 0.044 4.394 4.350 0.000 0.000 0.266 96 T C 1.903 176.613 174.700 0.017 0.000 1.048 96 T CA 1.495 63.602 62.100 0.013 0.000 1.139 96 T CB -0.819 68.058 68.868 0.016 0.000 0.874 96 T HN 0.367 nan 8.240 nan 0.000 0.455 97 G N 0.803 109.612 108.800 0.014 0.000 2.408 97 G HA2 -0.179 3.781 3.960 0.000 0.000 0.217 97 G HA3 -0.179 3.781 3.960 0.000 0.000 0.217 97 G C 1.654 176.561 174.900 0.013 0.000 1.150 97 G CA 0.851 45.962 45.100 0.018 0.000 0.776 97 G HN 0.526 nan 8.290 nan 0.000 0.542 98 Q N 0.665 120.465 119.800 0.000 0.000 2.119 98 Q HA 0.016 4.356 4.340 0.000 0.000 0.201 98 Q C 2.340 178.317 176.000 -0.038 0.000 0.972 98 Q CA 1.657 57.451 55.803 -0.014 0.000 0.847 98 Q CB -0.311 28.415 28.738 -0.019 0.000 0.903 98 Q HN 0.537 nan 8.270 nan 0.000 0.433 99 K N -0.799 119.575 120.400 -0.044 0.000 2.057 99 K HA -0.132 4.188 4.320 0.000 0.000 0.207 99 K C 1.825 178.386 176.600 -0.066 0.000 1.049 99 K CA 1.273 57.498 56.287 -0.104 0.000 0.931 99 K CB -0.270 32.197 32.500 -0.054 0.000 0.714 99 K HN 0.245 nan 8.250 nan 0.000 0.440 100 A N 1.242 124.094 122.820 0.052 0.000 1.898 100 A HA -0.101 4.219 4.320 0.000 0.000 0.216 100 A C 2.106 179.751 177.584 0.102 0.000 1.181 100 A CA 1.175 53.294 52.037 0.138 0.000 0.620 100 A CB -0.564 18.495 19.000 0.099 0.000 0.819 100 A HN 0.322 nan 8.150 nan 0.000 0.442 101 L N -0.434 120.814 121.223 0.042 0.000 2.083 101 L HA -0.199 4.141 4.340 0.000 0.000 0.209 101 L C 2.018 178.898 176.870 0.018 0.000 1.083 101 L CA 1.360 56.219 54.840 0.032 0.000 0.752 101 L CB -0.580 41.487 42.059 0.014 0.000 0.899 101 L HN 0.317 nan 8.230 nan 0.000 0.433 102 D N -0.871 119.504 120.400 -0.041 0.000 2.117 102 D HA -0.197 4.443 4.640 0.000 0.000 0.197 102 D C 2.077 178.354 176.300 -0.040 0.000 0.987 102 D CA 1.374 55.322 54.000 -0.086 0.000 0.829 102 D CB -0.179 40.502 40.800 -0.198 0.000 0.961 102 D HN 0.253 nan 8.370 nan 0.000 0.460 103 Y N 0.952 121.261 120.300 0.016 0.000 2.181 103 Y HA -0.037 4.513 4.550 0.000 0.000 0.288 103 Y C 2.436 178.348 175.900 0.020 0.000 1.146 103 Y CA 0.289 58.399 58.100 0.016 0.000 1.164 103 Y CB -0.559 37.907 38.460 0.010 0.000 0.982 103 Y HN -0.014 nan 8.280 nan 0.000 0.515 104 I N -0.712 119.968 120.570 0.184 0.000 2.361 104 I HA -0.305 3.865 4.170 0.000 0.000 0.251 104 I C 2.473 178.644 176.117 0.090 0.000 1.133 104 I CA 1.090 62.457 61.300 0.112 0.000 1.413 104 I CB -0.529 37.517 38.000 0.078 0.000 1.073 104 I HN 0.159 nan 8.210 nan 0.000 0.424 105 A N 0.312 123.181 122.820 0.081 0.000 1.930 105 A HA -0.224 4.096 4.320 0.000 0.000 0.217 105 A C 2.239 179.877 177.584 0.090 0.000 1.175 105 A CA 1.366 53.449 52.037 0.075 0.000 0.627 105 A CB -0.437 18.593 19.000 0.050 0.000 0.815 105 A HN 0.471 nan 8.150 nan 0.000 0.443 106 Q N -0.547 119.310 119.800 0.095 0.000 2.123 106 Q HA 0.003 4.344 4.340 0.000 0.000 0.199 106 Q C 1.938 177.984 176.000 0.077 0.000 0.966 106 Q CA 1.292 57.150 55.803 0.091 0.000 0.845 106 Q CB -0.256 28.551 28.738 0.115 0.000 0.907 106 Q HN 0.722 nan 8.270 nan 0.000 0.439 107 I N 0.845 121.469 120.570 0.089 0.000 2.252 107 I HA -0.251 3.920 4.170 0.000 0.000 0.245 107 I C 1.956 178.142 176.117 0.115 0.000 1.102 107 I CA 1.275 62.627 61.300 0.086 0.000 1.385 107 I CB -0.198 37.866 38.000 0.107 0.000 1.064 107 I HN 0.214 nan 8.210 nan 0.000 0.414 108 D N 1.065 121.529 120.400 0.106 0.000 2.123 108 D HA -0.217 4.423 4.640 0.000 0.000 0.196 108 D C 2.142 178.604 176.300 0.271 0.000 0.992 108 D CA 1.580 55.669 54.000 0.149 0.000 0.833 108 D CB 0.143 41.053 40.800 0.183 0.000 0.954 108 D HN 0.118 nan 8.370 nan 0.000 0.455 109 K N -0.252 120.272 120.400 0.205 0.000 2.026 109 K HA -0.058 4.262 4.320 0.000 0.000 0.208 109 K C 2.214 178.886 176.600 0.120 0.000 1.048 109 K CA 1.080 57.484 56.287 0.196 0.000 0.929 109 K CB -0.101 32.472 32.500 0.123 0.000 0.713 109 K HN 0.260 nan 8.250 nan 0.000 0.439 110 I N 0.129 120.699 120.570 -0.001 0.000 2.226 110 I HA -0.261 3.909 4.170 0.000 0.000 0.245 110 I C 2.132 178.188 176.117 -0.102 0.000 1.100 110 I CA 0.974 62.133 61.300 -0.234 0.000 1.374 110 I CB -0.232 37.478 38.000 -0.484 0.000 1.057 110 I HN 0.094 nan 8.210 nan 0.000 0.413 111 F N 1.106 120.993 119.950 -0.104 0.000 2.065 111 F HA -0.272 4.255 4.527 0.000 0.000 0.298 111 F C 2.098 177.671 175.800 -0.378 0.000 1.112 111 F CA 1.771 59.601 58.000 -0.283 0.000 1.212 111 F CB -0.626 38.023 39.000 -0.586 0.000 0.975 111 F HN -0.006 nan 8.300 nan 0.000 0.476 112 W N 0.813 122.104 121.300 -0.015 0.000 2.425 112 W HA -0.074 4.586 4.660 0.000 0.000 0.277 112 W C 2.396 178.847 176.519 -0.114 0.000 1.231 112 W CA 1.082 58.365 57.345 -0.104 0.000 1.248 112 W CB -0.423 29.068 29.460 0.052 0.000 1.117 112 W HN 0.087 nan 8.180 nan 0.000 0.568 113 E N -0.405 119.863 120.200 0.112 0.000 2.106 113 E HA -0.198 4.152 4.350 0.000 0.000 0.192 113 E C 2.238 178.869 176.600 0.052 0.000 0.984 113 E CA 1.975 58.437 56.400 0.103 0.000 0.806 113 E CB -0.318 29.460 29.700 0.131 0.000 0.750 113 E HN 0.285 nan 8.360 nan 0.000 0.458 114 T N -0.680 113.834 114.554 -0.067 0.000 2.951 114 T HA -0.009 4.341 4.350 0.000 0.000 0.268 114 T C 1.693 176.327 174.700 -0.110 0.000 1.073 114 T CA 0.437 62.483 62.100 -0.090 0.000 1.134 114 T CB 0.081 68.748 68.868 -0.335 0.000 0.884 114 T HN -0.111 nan 8.240 nan 0.000 0.479 115 K N 1.737 122.001 120.400 -0.227 0.000 2.288 115 K HA -0.005 4.316 4.320 0.000 0.000 0.201 115 K C 2.309 178.913 176.600 0.007 0.000 1.048 115 K CA 1.226 57.412 56.287 -0.168 0.000 0.956 115 K CB -0.072 32.264 32.500 -0.272 0.000 0.746 115 K HN 0.753 nan 8.250 nan 0.000 0.461 116 K N 0.147 120.574 120.400 0.045 0.000 2.099 116 K HA 0.172 4.492 4.320 0.000 0.000 0.203 116 K C 1.337 177.968 176.600 0.051 0.000 1.047 116 K CA 0.406 56.730 56.287 0.062 0.000 0.963 116 K CB -0.335 32.210 32.500 0.075 0.000 0.759 116 K HN -0.091 nan 8.250 nan 0.000 0.451 117 A N 0.000 122.854 122.820 0.056 0.000 2.254 117 A HA 0.000 4.320 4.320 0.000 0.000 0.244 117 A CA 0.000 52.072 52.037 0.058 0.000 0.836 117 A CB 0.000 19.049 19.000 0.082 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486