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 1q0g_1_I 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 0.000 175.282 175.328 -0.077 0.000 0.993 1 H CA 0.000 55.817 56.048 -0.385 0.000 1.023 1 H CB 0.000 29.627 29.762 -0.225 0.000 1.292 2 C N -0.360 118.708 119.300 -0.385 0.000 2.791 2 C HA 0.329 4.789 4.460 0.000 0.000 0.270 2 C C 0.903 175.854 174.990 -0.065 0.000 1.257 2 C CA 0.439 59.332 59.018 -0.209 0.000 1.699 2 C CB -0.171 27.394 27.740 -0.292 0.000 1.904 2 C HN 0.548 nan 8.230 nan 0.000 0.603 3 D N -0.660 119.723 120.400 -0.029 0.000 3.068 3 D HA -0.161 4.479 4.640 0.000 0.000 0.218 3 D C 0.582 176.885 176.300 0.005 0.000 1.145 3 D CA 0.908 54.925 54.000 0.029 0.000 0.896 3 D CB -1.351 39.481 40.800 0.052 0.000 1.105 3 D HN 0.517 nan 8.370 nan 0.000 0.423 4 L N 0.663 121.868 121.223 -0.030 0.000 2.027 4 L HA 0.194 4.534 4.340 0.000 0.000 0.206 4 L C -1.037 175.832 176.870 -0.003 0.000 1.074 4 L CA 1.424 56.249 54.840 -0.024 0.000 0.745 4 L CB -1.201 40.830 42.059 -0.047 0.000 0.898 4 L HN 0.163 nan 8.230 nan 0.000 0.433 5 P HA 0.165 nan 4.420 nan 0.000 0.284 5 P C 0.306 177.586 177.300 -0.033 0.000 1.258 5 P CA -0.133 62.968 63.100 0.002 0.000 0.824 5 P CB 1.445 33.184 31.700 0.066 0.000 1.038 6 C N -1.862 117.379 119.300 -0.098 0.000 2.865 6 C HA 0.534 4.994 4.460 0.000 0.000 0.280 6 C C 1.596 176.545 174.990 -0.068 0.000 1.255 6 C CA 0.446 59.401 59.018 -0.105 0.000 1.705 6 C CB -1.075 26.555 27.740 -0.184 0.000 2.080 6 C HN 0.807 nan 8.230 nan 0.000 0.591 7 G N 0.837 109.604 108.800 -0.055 0.000 2.159 7 G HA2 -0.189 3.771 3.960 0.000 0.000 0.256 7 G HA3 -0.189 3.771 3.960 0.000 0.000 0.256 7 G C -0.123 174.801 174.900 0.040 0.000 0.977 7 G CA 0.344 45.486 45.100 0.069 0.000 0.652 7 G HN 0.923 nan 8.290 nan 0.000 0.531 8 V N 0.777 120.595 119.914 -0.160 0.000 2.347 8 V HA 0.741 4.861 4.120 0.000 0.000 0.280 8 V C -0.325 175.639 176.094 -0.217 0.000 1.021 8 V CA -0.674 61.585 62.300 -0.068 0.000 0.847 8 V CB 0.777 32.608 31.823 0.013 0.000 0.990 8 V HN 0.272 nan 8.190 nan 0.000 0.444 9 Y N 2.064 122.389 120.300 0.041 0.000 2.562 9 Y HA 0.711 5.262 4.550 0.001 0.000 0.345 9 Y C -0.399 175.277 175.900 -0.373 0.000 1.045 9 Y CA -1.037 56.960 58.100 -0.171 0.000 1.028 9 Y CB 2.407 40.714 38.460 -0.256 0.000 1.297 9 Y HN 0.553 nan 8.280 nan 0.000 0.463 10 D N 1.984 122.118 120.400 -0.443 0.000 2.548 10 D HA 0.243 4.884 4.640 0.000 0.000 0.214 10 D C -2.570 173.378 176.300 -0.588 0.000 1.345 10 D CA -1.693 51.982 54.000 -0.542 0.000 0.945 10 D CB 2.527 43.215 40.800 -0.187 0.000 1.499 10 D HN 0.121 nan 8.370 nan 0.000 0.579 11 P HA -0.048 nan 4.420 nan 0.000 0.226 11 P C 1.086 178.237 177.300 -0.248 0.000 1.146 11 P CA 0.946 63.763 63.100 -0.472 0.000 0.773 11 P CB 0.304 31.743 31.700 -0.436 0.000 0.772 12 A N -0.283 122.421 122.820 -0.193 0.000 1.978 12 A HA -0.281 4.040 4.320 0.000 0.000 0.220 12 A C 2.194 179.671 177.584 -0.178 0.000 1.170 12 A CA 1.512 53.480 52.037 -0.115 0.000 0.636 12 A CB -1.000 17.965 19.000 -0.059 0.000 0.810 12 A HN 0.242 nan 8.150 nan 0.000 0.448 13 Q N -0.716 118.893 119.800 -0.318 0.000 2.050 13 Q HA -0.134 4.207 4.340 0.000 0.000 0.202 13 Q C 2.499 178.278 176.000 -0.368 0.000 0.980 13 Q CA 1.479 56.980 55.803 -0.503 0.000 0.840 13 Q CB -0.391 27.759 28.738 -0.980 0.000 0.898 13 Q HN 0.693 nan 8.270 nan 0.000 0.424 14 A N 1.322 124.001 122.820 -0.235 0.000 1.902 14 A HA -0.210 4.110 4.320 0.000 0.000 0.217 14 A C 2.064 179.654 177.584 0.010 0.000 1.181 14 A CA 1.463 53.506 52.037 0.010 0.000 0.623 14 A CB -0.538 18.478 19.000 0.028 0.000 0.818 14 A HN 0.232 nan 8.150 nan 0.000 0.443 15 R N -0.185 120.296 120.500 -0.032 0.000 2.083 15 R HA -0.120 4.221 4.340 0.000 0.000 0.237 15 R C 1.955 178.256 176.300 0.001 0.000 1.137 15 R CA 1.925 58.022 56.100 -0.005 0.000 0.951 15 R CB -0.431 29.863 30.300 -0.010 0.000 0.851 15 R HN 0.565 nan 8.270 nan 0.000 0.434 16 I N 0.903 121.463 120.570 -0.018 0.000 2.226 16 I HA -0.242 3.928 4.170 0.000 0.000 0.245 16 I C 2.169 178.298 176.117 0.021 0.000 1.100 16 I CA 1.150 62.447 61.300 -0.005 0.000 1.374 16 I CB -0.312 37.675 38.000 -0.022 0.000 1.057 16 I HN 0.210 nan 8.210 nan 0.000 0.413 17 E N 0.996 121.222 120.200 0.044 0.000 2.106 17 E HA -0.142 4.208 4.350 0.000 0.000 0.192 17 E C 2.333 178.965 176.600 0.054 0.000 0.984 17 E CA 1.335 57.776 56.400 0.068 0.000 0.806 17 E CB -0.232 29.546 29.700 0.129 0.000 0.750 17 E HN 0.496 nan 8.360 nan 0.000 0.458 18 A N 1.297 124.148 122.820 0.051 0.000 1.969 18 A HA -0.174 4.146 4.320 0.000 0.000 0.218 18 A C 1.987 179.591 177.584 0.034 0.000 1.169 18 A CA 1.240 53.304 52.037 0.045 0.000 0.635 18 A CB -0.336 18.694 19.000 0.049 0.000 0.810 18 A HN 0.187 nan 8.150 nan 0.000 0.445 19 E N -0.302 119.915 120.200 0.029 0.000 2.150 19 E HA -0.089 4.262 4.350 0.000 0.000 0.193 19 E C 2.169 178.784 176.600 0.025 0.000 0.985 19 E CA 1.094 57.508 56.400 0.024 0.000 0.814 19 E CB -0.103 29.608 29.700 0.018 0.000 0.752 19 E HN 0.544 nan 8.360 nan 0.000 0.466 20 S N 0.298 116.015 115.700 0.027 0.000 2.383 20 S HA -0.112 4.359 4.470 0.000 0.000 0.227 20 S C 2.155 176.770 174.600 0.026 0.000 1.026 20 S CA 0.613 58.829 58.200 0.027 0.000 0.981 20 S CB -0.030 63.187 63.200 0.028 0.000 0.818 20 S HN 0.060 nan 8.310 nan 0.000 0.472 21 V N 1.970 121.900 119.914 0.026 0.000 2.255 21 V HA -0.217 3.904 4.120 0.000 0.000 0.247 21 V C 2.419 178.526 176.094 0.022 0.000 1.051 21 V CA 1.913 64.226 62.300 0.021 0.000 1.018 21 V CB -0.503 31.335 31.823 0.025 0.000 0.641 21 V HN 0.442 nan 8.190 nan 0.000 0.445 22 K N 0.030 120.446 120.400 0.025 0.000 2.057 22 K HA -0.165 4.155 4.320 0.000 0.000 0.207 22 K C 2.194 178.812 176.600 0.029 0.000 1.049 22 K CA 1.492 57.794 56.287 0.025 0.000 0.931 22 K CB -0.328 32.185 32.500 0.023 0.000 0.714 22 K HN 0.425 nan 8.250 nan 0.000 0.440 23 A N 1.298 124.137 122.820 0.031 0.000 1.940 23 A HA -0.145 4.176 4.320 0.000 0.000 0.219 23 A C 2.042 179.659 177.584 0.054 0.000 1.176 23 A CA 1.456 53.516 52.037 0.039 0.000 0.631 23 A CB -0.525 18.497 19.000 0.037 0.000 0.814 23 A HN 0.353 nan 8.150 nan 0.000 0.446 24 I N -0.707 119.890 120.570 0.045 0.000 2.315 24 I HA -0.284 3.886 4.170 0.000 0.000 0.248 24 I C 2.726 178.875 176.117 0.053 0.000 1.117 24 I CA 1.325 62.653 61.300 0.047 0.000 1.404 24 I CB -0.420 37.583 38.000 0.004 0.000 1.071 24 I HN 0.437 nan 8.210 nan 0.000 0.419 25 Q N 0.579 120.402 119.800 0.038 0.000 2.124 25 Q HA -0.226 4.115 4.340 0.000 0.000 0.202 25 Q C 2.050 178.085 176.000 0.057 0.000 0.977 25 Q CA 1.427 57.253 55.803 0.039 0.000 0.850 25 Q CB -0.125 28.629 28.738 0.027 0.000 0.901 25 Q HN 0.537 nan 8.270 nan 0.000 0.429 26 E N 0.871 121.104 120.200 0.056 0.000 2.077 26 E HA -0.165 4.185 4.350 0.000 0.000 0.193 26 E C 1.871 178.519 176.600 0.080 0.000 0.989 26 E CA 0.891 57.324 56.400 0.055 0.000 0.800 26 E CB 0.075 29.801 29.700 0.042 0.000 0.746 26 E HN 0.235 nan 8.360 nan 0.000 0.452 27 K N 0.139 120.611 120.400 0.121 0.000 2.097 27 K HA -0.048 4.272 4.320 0.000 0.000 0.205 27 K C 2.122 178.897 176.600 0.293 0.000 1.050 27 K CA 1.007 57.408 56.287 0.190 0.000 0.938 27 K CB -0.034 32.647 32.500 0.301 0.000 0.718 27 K HN 0.136 nan 8.250 nan 0.000 0.442 28 M N 0.244 120.004 119.600 0.266 0.000 2.175 28 M HA -0.111 4.369 4.480 0.000 0.000 0.264 28 M C 2.304 178.700 176.300 0.160 0.000 1.063 28 M CA 1.368 56.821 55.300 0.255 0.000 1.119 28 M CB -0.244 32.418 32.600 0.104 0.000 1.377 28 M HN 0.157 nan 8.290 nan 0.000 0.415 29 A N 0.005 122.886 122.820 0.102 0.000 2.121 29 A HA 0.118 4.439 4.320 0.000 0.000 0.218 29 A C 2.077 179.691 177.584 0.051 0.000 1.154 29 A CA 1.614 53.689 52.037 0.063 0.000 0.679 29 A CB -0.541 18.486 19.000 0.044 0.000 0.795 29 A HN 0.495 nan 8.150 nan 0.000 0.458 30 A N -1.279 121.573 122.820 0.052 0.000 2.348 30 A HA 0.311 4.632 4.320 0.000 0.000 0.224 30 A C 0.465 178.035 177.584 -0.022 0.000 1.227 30 A CA 0.125 52.169 52.037 0.010 0.000 0.885 30 A CB -0.012 18.985 19.000 -0.005 0.000 0.933 30 A HN 0.340 nan 8.150 nan 0.000 0.506 31 N N 0.701 119.407 118.700 0.011 0.000 2.571 31 N HA 0.153 4.893 4.740 0.000 0.000 0.286 31 N C -1.117 174.454 175.510 0.102 0.000 1.138 31 N CA -0.198 52.829 53.050 -0.038 0.000 0.859 31 N CB 1.378 39.660 38.487 -0.342 0.000 1.414 31 N HN 0.167 nan 8.380 nan 0.000 0.529 32 D N 0.810 121.250 120.400 0.067 0.000 2.319 32 D HA 0.020 4.661 4.640 0.000 0.000 0.230 32 D C 0.015 176.372 176.300 0.094 0.000 1.094 32 D CA -0.189 53.861 54.000 0.084 0.000 0.856 32 D CB -0.196 40.633 40.800 0.047 0.000 0.915 32 D HN 0.523 nan 8.370 nan 0.000 0.517 33 D N -0.005 120.465 120.400 0.117 0.000 2.493 33 D HA -0.060 4.581 4.640 0.000 0.000 0.240 33 D C 1.274 177.663 176.300 0.148 0.000 1.142 33 D CA -0.372 53.707 54.000 0.130 0.000 0.872 33 D CB 0.704 41.591 40.800 0.145 0.000 1.173 33 D HN -0.019 nan 8.370 nan 0.000 0.467 34 L N 4.702 125.968 121.223 0.072 0.000 1.989 34 L HA -0.203 4.137 4.340 0.000 0.000 0.211 34 L C 1.587 178.410 176.870 -0.079 0.000 1.071 34 L CA 2.054 56.870 54.840 -0.039 0.000 0.749 34 L CB -0.853 41.117 42.059 -0.149 0.000 0.890 34 L HN 0.678 nan 8.230 nan 0.000 0.431 35 H N -2.118 116.996 119.070 0.073 0.000 2.387 35 H HA -0.164 4.393 4.556 0.000 0.000 0.299 35 H C 1.771 177.148 175.328 0.081 0.000 1.090 35 H CA 2.146 58.232 56.048 0.064 0.000 1.332 35 H CB -0.379 29.421 29.762 0.064 0.000 1.386 35 H HN 0.439 nan 8.280 nan 0.000 0.516 36 F N 1.526 121.539 119.950 0.105 0.000 2.146 36 F HA -0.188 4.339 4.527 0.000 0.000 0.298 36 F C 2.132 177.950 175.800 0.029 0.000 1.096 36 F CA 1.123 59.159 58.000 0.059 0.000 1.275 36 F CB -0.047 38.980 39.000 0.045 0.000 1.008 36 F HN 0.044 nan 8.300 nan 0.000 0.480 37 Q N 0.548 120.354 119.800 0.009 0.000 2.084 37 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 37 Q C 2.488 178.401 176.000 -0.146 0.000 0.978 37 Q CA 2.038 57.790 55.803 -0.085 0.000 0.844 37 Q CB -0.553 28.188 28.738 0.005 0.000 0.898 37 Q HN 0.524 nan 8.270 nan 0.000 0.426 38 I N 0.240 120.746 120.570 -0.106 0.000 2.163 38 I HA -0.279 3.891 4.170 0.000 0.000 0.240 38 I C 2.532 178.579 176.117 -0.117 0.000 1.081 38 I CA 1.119 62.362 61.300 -0.095 0.000 1.353 38 I CB -0.269 37.688 38.000 -0.072 0.000 1.054 38 I HN 0.134 nan 8.210 nan 0.000 0.407 39 R N 0.835 121.254 120.500 -0.134 0.000 2.091 39 R HA -0.147 4.193 4.340 0.000 0.000 0.238 39 R C 2.450 178.610 176.300 -0.234 0.000 1.136 39 R CA 1.525 57.536 56.100 -0.148 0.000 0.959 39 R CB -0.547 29.682 30.300 -0.118 0.000 0.856 39 R HN 0.386 nan 8.270 nan 0.000 0.437 40 A N 0.521 123.090 122.820 -0.418 0.000 1.902 40 A HA -0.152 4.168 4.320 0.000 0.000 0.217 40 A C 2.193 179.653 177.584 -0.205 0.000 1.181 40 A CA 1.921 53.712 52.037 -0.410 0.000 0.623 40 A CB -0.780 17.845 19.000 -0.625 0.000 0.818 40 A HN 0.272 nan 8.150 nan 0.000 0.443 41 T N -0.296 114.159 114.554 -0.165 0.000 2.708 41 T HA -0.122 4.228 4.350 0.000 0.000 0.266 41 T C 1.903 176.557 174.700 -0.076 0.000 1.037 41 T CA 1.593 63.634 62.100 -0.097 0.000 1.146 41 T CB -0.486 68.335 68.868 -0.078 0.000 0.865 41 T HN 0.152 nan 8.240 nan 0.000 0.435 42 V N 1.453 121.320 119.914 -0.079 0.000 2.287 42 V HA -0.164 3.956 4.120 0.000 0.000 0.248 42 V C 2.391 178.454 176.094 -0.052 0.000 1.053 42 V CA 1.637 63.903 62.300 -0.056 0.000 1.027 42 V CB -0.597 31.195 31.823 -0.051 0.000 0.646 42 V HN 0.487 nan 8.190 nan 0.000 0.447 43 I N -0.280 120.251 120.570 -0.065 0.000 2.315 43 I HA -0.229 3.941 4.170 0.000 0.000 0.248 43 I C 2.541 178.635 176.117 -0.038 0.000 1.117 43 I CA 1.672 62.942 61.300 -0.049 0.000 1.404 43 I CB -0.408 37.557 38.000 -0.057 0.000 1.071 43 I HN 0.286 nan 8.210 nan 0.000 0.419 44 K N 1.245 121.616 120.400 -0.049 0.000 2.097 44 K HA -0.263 4.058 4.320 0.000 0.000 0.206 44 K C 2.036 178.624 176.600 -0.020 0.000 1.049 44 K CA 1.678 57.947 56.287 -0.030 0.000 0.933 44 K CB 0.025 32.503 32.500 -0.036 0.000 0.717 44 K HN 0.077 nan 8.250 nan 0.000 0.442 45 E N 0.808 120.993 120.200 -0.026 0.000 2.077 45 E HA -0.201 4.149 4.350 0.000 0.000 0.193 45 E C 1.975 178.565 176.600 -0.017 0.000 0.989 45 E CA 1.725 58.113 56.400 -0.020 0.000 0.800 45 E CB 0.055 29.740 29.700 -0.025 0.000 0.746 45 E HN 0.402 nan 8.360 nan 0.000 0.452 46 Q N -0.580 119.208 119.800 -0.019 0.000 2.084 46 Q HA -0.117 4.224 4.340 0.000 0.000 0.202 46 Q C 2.136 178.130 176.000 -0.009 0.000 0.978 46 Q CA 1.203 56.995 55.803 -0.018 0.000 0.844 46 Q CB -0.049 28.677 28.738 -0.019 0.000 0.898 46 Q HN 0.090 nan 8.270 nan 0.000 0.426 47 R N 0.455 120.954 120.500 -0.000 0.000 2.090 47 R HA 0.021 4.361 4.340 0.000 0.000 0.228 47 R C 2.050 178.364 176.300 0.024 0.000 1.110 47 R CA 1.236 57.346 56.100 0.017 0.000 0.973 47 R CB -1.092 29.220 30.300 0.020 0.000 0.869 47 R HN 0.269 nan 8.270 nan 0.000 0.440 48 A N 1.219 124.048 122.820 0.015 0.000 1.930 48 A HA -0.172 4.148 4.320 0.000 0.000 0.217 48 A C 2.165 179.759 177.584 0.017 0.000 1.175 48 A CA 1.605 53.653 52.037 0.019 0.000 0.627 48 A CB -0.293 18.714 19.000 0.011 0.000 0.815 48 A HN 0.295 nan 8.150 nan 0.000 0.443 49 E N 0.278 120.480 120.200 0.003 0.000 2.072 49 E HA -0.111 4.239 4.350 0.000 0.000 0.191 49 E C 1.787 178.385 176.600 -0.004 0.000 0.985 49 E CA 1.165 57.564 56.400 -0.003 0.000 0.801 49 E CB -0.406 29.283 29.700 -0.018 0.000 0.750 49 E HN 0.591 nan 8.360 nan 0.000 0.452 50 L N -0.147 121.064 121.223 -0.019 0.000 2.046 50 L HA -0.120 4.221 4.340 0.000 0.000 0.208 50 L C 2.505 179.344 176.870 -0.051 0.000 1.077 50 L CA 1.094 55.891 54.840 -0.073 0.000 0.747 50 L CB -0.559 41.481 42.059 -0.030 0.000 0.896 50 L HN 0.236 nan 8.230 nan 0.000 0.432 51 A N 0.076 122.936 122.820 0.067 0.000 1.902 51 A HA -0.218 4.103 4.320 0.000 0.000 0.217 51 A C 2.320 179.957 177.584 0.088 0.000 1.181 51 A CA 1.635 53.751 52.037 0.131 0.000 0.623 51 A CB -0.321 18.737 19.000 0.097 0.000 0.818 51 A HN 0.311 nan 8.150 nan 0.000 0.443 52 K N -1.438 118.992 120.400 0.050 0.000 2.057 52 K HA -0.198 4.122 4.320 0.000 0.000 0.207 52 K C 2.094 178.724 176.600 0.051 0.000 1.049 52 K CA 1.651 57.961 56.287 0.038 0.000 0.931 52 K CB -0.356 32.157 32.500 0.022 0.000 0.714 52 K HN 0.737 nan 8.250 nan 0.000 0.440 53 H N 0.754 119.788 119.070 -0.060 0.000 2.319 53 H HA -0.140 4.416 4.556 0.000 0.000 0.299 53 H C 1.992 177.308 175.328 -0.020 0.000 1.092 53 H CA 1.880 57.883 56.048 -0.075 0.000 1.302 53 H CB -0.041 29.610 29.762 -0.185 0.000 1.373 53 H HN 0.259 nan 8.280 nan 0.000 0.497 54 H N -0.033 119.011 119.070 -0.043 0.000 2.353 54 H HA -0.099 4.457 4.556 0.000 0.000 0.300 54 H C 2.602 177.889 175.328 -0.069 0.000 1.090 54 H CA 1.524 57.512 56.048 -0.099 0.000 1.327 54 H CB -0.302 29.438 29.762 -0.037 0.000 1.383 54 H HN 0.376 nan 8.280 nan 0.000 0.508 55 L N 0.351 121.636 121.223 0.103 0.000 2.093 55 L HA -0.145 4.196 4.340 0.000 0.000 0.208 55 L C 2.126 179.087 176.870 0.152 0.000 1.085 55 L CA 0.951 55.853 54.840 0.102 0.000 0.755 55 L CB -0.251 41.851 42.059 0.072 0.000 0.904 55 L HN 0.102 nan 8.230 nan 0.000 0.435 56 D N -0.185 120.275 120.400 0.101 0.000 2.149 56 D HA -0.154 4.486 4.640 0.000 0.000 0.198 56 D C 2.311 178.764 176.300 0.255 0.000 0.990 56 D CA 1.050 55.166 54.000 0.194 0.000 0.839 56 D CB -0.138 40.733 40.800 0.117 0.000 0.948 56 D HN 0.088 nan 8.370 nan 0.000 0.460 57 V N 0.971 120.932 119.914 0.077 0.000 2.358 57 V HA -0.200 3.921 4.120 0.000 0.000 0.246 57 V C 2.631 178.844 176.094 0.199 0.000 1.047 57 V CA 1.044 63.411 62.300 0.112 0.000 1.035 57 V CB -0.399 31.445 31.823 0.034 0.000 0.658 57 V HN 0.207 nan 8.190 nan 0.000 0.452 58 L N -1.541 119.782 121.223 0.167 0.000 2.046 58 L HA -0.224 4.116 4.340 0.000 0.000 0.208 58 L C 2.329 179.384 176.870 0.308 0.000 1.077 58 L CA 2.278 57.164 54.840 0.077 0.000 0.747 58 L CB -0.572 41.500 42.059 0.022 0.000 0.896 58 L HN 0.549 nan 8.230 nan 0.000 0.432 59 W N 1.067 122.552 121.300 0.310 0.000 2.379 59 W HA -0.230 4.430 4.660 0.000 0.000 0.307 59 W C 2.910 179.672 176.519 0.406 0.000 1.200 59 W CA 1.908 59.532 57.345 0.465 0.000 1.297 59 W CB -0.207 29.445 29.460 0.320 0.000 1.140 59 W HN 0.225 nan 8.180 nan 0.000 0.507 60 S N -1.059 114.765 115.700 0.208 0.000 2.406 60 S HA -0.073 4.397 4.470 0.000 0.000 0.224 60 S C 1.267 175.863 174.600 -0.007 0.000 1.030 60 S CA 1.387 59.542 58.200 -0.074 0.000 0.958 60 S CB -0.366 62.898 63.200 0.106 0.000 0.811 60 S HN 0.176 nan 8.310 nan 0.000 0.489 61 D N -0.156 120.294 120.400 0.084 0.000 2.566 61 D HA 0.165 4.805 4.640 0.000 0.000 0.253 61 D C 1.608 177.889 176.300 -0.032 0.000 0.992 61 D CA 0.720 54.779 54.000 0.098 0.000 0.940 61 D CB -0.601 40.360 40.800 0.269 0.000 1.095 61 D HN 0.422 nan 8.370 nan 0.000 0.480 62 Y N 0.891 120.947 120.300 -0.408 0.000 2.130 62 Y HA 0.046 4.596 4.550 0.000 0.000 0.287 62 Y C 0.192 175.825 175.900 -0.445 0.000 1.124 62 Y CA 0.677 58.284 58.100 -0.821 0.000 1.118 62 Y CB -0.336 37.259 38.460 -1.442 0.000 0.994 62 Y HN -0.260 nan 8.280 nan 0.000 0.497 63 F N 3.265 123.031 119.950 -0.306 0.000 2.543 63 F HA 0.178 4.705 4.527 0.000 0.000 0.375 63 F C 0.369 175.979 175.800 -0.318 0.000 1.075 63 F CA -0.186 57.591 58.000 -0.372 0.000 1.225 63 F CB 0.202 38.907 39.000 -0.492 0.000 1.099 63 F HN -0.067 nan 8.300 nan 0.000 0.561 64 K N 4.838 125.149 120.400 -0.149 0.000 2.211 64 K HA 0.367 4.687 4.320 0.000 0.000 0.237 64 K C -1.795 174.698 176.600 -0.178 0.000 1.002 64 K CA -2.085 54.058 56.287 -0.240 0.000 0.885 64 K CB 0.627 32.874 32.500 -0.421 0.000 1.136 64 K HN 0.083 nan 8.250 nan 0.000 0.448 65 P HA -0.153 nan 4.420 nan 0.000 0.218 65 P C -1.508 175.801 177.300 0.014 0.000 1.154 65 P CA 1.850 65.024 63.100 0.123 0.000 0.872 65 P CB -0.561 31.166 31.700 0.045 0.000 0.790 66 P HA -0.163 nan 4.420 nan 0.000 0.216 66 P C 1.175 178.419 177.300 -0.093 0.000 1.150 66 P CA 1.496 64.506 63.100 -0.150 0.000 0.837 66 P CB -0.491 31.064 31.700 -0.242 0.000 0.786 67 H N -2.509 116.484 119.070 -0.128 0.000 2.357 67 H HA -0.060 4.497 4.556 0.000 0.000 0.301 67 H C 1.506 176.727 175.328 -0.178 0.000 1.082 67 H CA 0.742 56.699 56.048 -0.153 0.000 1.342 67 H CB -0.542 29.045 29.762 -0.292 0.000 1.389 67 H HN 0.095 nan 8.280 nan 0.000 0.511 68 F N 0.874 120.858 119.950 0.056 0.000 2.407 68 F HA -0.100 4.427 4.527 0.000 0.000 0.299 68 F C 2.484 178.290 175.800 0.010 0.000 1.097 68 F CA 0.747 58.712 58.000 -0.058 0.000 1.422 68 F CB -0.022 38.885 39.000 -0.155 0.000 1.067 68 F HN 0.210 nan 8.300 nan 0.000 0.539 69 E N 0.111 120.405 120.200 0.156 0.000 2.076 69 E HA -0.099 4.251 4.350 0.000 0.000 0.190 69 E C 2.139 178.744 176.600 0.008 0.000 0.979 69 E CA 1.061 57.509 56.400 0.080 0.000 0.807 69 E CB 0.011 29.736 29.700 0.041 0.000 0.761 69 E HN 0.250 nan 8.360 nan 0.000 0.454 70 S N -0.459 115.218 115.700 -0.040 0.000 2.428 70 S HA -0.070 4.401 4.470 0.000 0.000 0.230 70 S C 0.086 174.422 174.600 -0.441 0.000 1.014 70 S CA 0.564 58.621 58.200 -0.238 0.000 0.957 70 S CB -0.070 62.958 63.200 -0.286 0.000 0.784 70 S HN 0.220 nan 8.310 nan 0.000 0.499 71 Y N 0.472 120.766 120.300 -0.011 0.000 2.837 71 Y HA 0.366 4.917 4.550 0.000 0.000 0.356 71 Y C -2.264 173.647 175.900 0.019 0.000 1.035 71 Y CA -2.434 55.653 58.100 -0.022 0.000 1.165 71 Y CB 0.729 39.130 38.460 -0.098 0.000 1.147 71 Y HN 0.081 nan 8.280 nan 0.000 0.628 72 P HA -0.178 nan 4.420 nan 0.000 0.220 72 P C 0.918 178.307 177.300 0.149 0.000 1.144 72 P CA 1.536 64.715 63.100 0.131 0.000 0.800 72 P CB 0.466 32.214 31.700 0.081 0.000 0.772 73 E N -1.643 118.642 120.200 0.142 0.000 2.474 73 E HA 0.052 4.402 4.350 0.000 0.000 0.195 73 E C 1.597 178.265 176.600 0.113 0.000 1.039 73 E CA -0.122 56.352 56.400 0.123 0.000 0.881 73 E CB -0.456 29.307 29.700 0.104 0.000 0.970 73 E HN 0.203 nan 8.360 nan 0.000 0.486 74 L N 1.373 122.663 121.223 0.113 0.000 2.012 74 L HA -0.187 4.153 4.340 0.000 0.000 0.210 74 L C 2.091 179.041 176.870 0.133 0.000 1.073 74 L CA 1.899 56.758 54.840 0.030 0.000 0.748 74 L CB -0.569 41.415 42.059 -0.124 0.000 0.891 74 L HN 0.158 nan 8.230 nan 0.000 0.431 75 H N -0.961 118.267 119.070 0.264 0.000 2.319 75 H HA -0.132 4.424 4.556 0.000 0.000 0.299 75 H C 2.107 177.438 175.328 0.006 0.000 1.092 75 H CA 2.068 58.224 56.048 0.180 0.000 1.302 75 H CB -0.692 29.119 29.762 0.080 0.000 1.373 75 H HN 0.364 nan 8.280 nan 0.000 0.497 76 T N 1.835 116.473 114.554 0.140 0.000 2.746 76 T HA -0.132 4.218 4.350 0.000 0.000 0.267 76 T C 2.236 176.910 174.700 -0.044 0.000 1.039 76 T CA 1.133 63.247 62.100 0.024 0.000 1.142 76 T CB -0.484 68.408 68.868 0.040 0.000 0.866 76 T HN 0.086 nan 8.240 nan 0.000 0.444 77 L N 1.404 122.620 121.223 -0.010 0.000 2.017 77 L HA -0.048 4.293 4.340 0.000 0.000 0.208 77 L C 2.427 179.221 176.870 -0.127 0.000 1.073 77 L CA 1.619 56.430 54.840 -0.049 0.000 0.745 77 L CB -0.796 41.274 42.059 0.018 0.000 0.894 77 L HN 0.087 nan 8.230 nan 0.000 0.432 78 V N 0.284 120.157 119.914 -0.070 0.000 2.343 78 V HA -0.282 3.838 4.120 0.000 0.000 0.247 78 V C 2.531 178.490 176.094 -0.226 0.000 1.051 78 V CA 1.979 64.221 62.300 -0.097 0.000 1.036 78 V CB -1.066 30.750 31.823 -0.011 0.000 0.654 78 V HN 0.625 nan 8.190 nan 0.000 0.451 79 N N 0.325 118.865 118.700 -0.266 0.000 2.120 79 N HA -0.212 4.529 4.740 0.000 0.000 0.188 79 N C 1.860 177.201 175.510 -0.282 0.000 1.024 79 N CA 1.793 54.668 53.050 -0.292 0.000 0.852 79 N CB 0.044 38.378 38.487 -0.255 0.000 1.003 79 N HN 0.635 nan 8.380 nan 0.000 0.424 80 E N 0.313 120.305 120.200 -0.347 0.000 2.106 80 E HA -0.104 4.247 4.350 0.000 0.000 0.192 80 E C 2.012 178.182 176.600 -0.717 0.000 0.984 80 E CA 0.992 57.073 56.400 -0.532 0.000 0.806 80 E CB -0.094 29.180 29.700 -0.709 0.000 0.750 80 E HN 0.411 nan 8.360 nan 0.000 0.458 81 A N 1.257 123.703 122.820 -0.624 0.000 1.898 81 A HA -0.153 4.167 4.320 0.000 0.000 0.216 81 A C 2.569 180.066 177.584 -0.146 0.000 1.181 81 A CA 1.644 53.479 52.037 -0.337 0.000 0.620 81 A CB -0.853 18.076 19.000 -0.118 0.000 0.819 81 A HN 0.230 nan 8.150 nan 0.000 0.442 82 V N -2.148 117.675 119.914 -0.153 0.000 2.515 82 V HA -0.159 3.961 4.120 0.000 0.000 0.250 82 V C 1.976 178.018 176.094 -0.087 0.000 1.058 82 V CA 2.190 64.432 62.300 -0.097 0.000 1.064 82 V CB -0.872 30.882 31.823 -0.115 0.000 0.675 82 V HN 0.468 nan 8.190 nan 0.000 0.461 83 K N 1.068 121.393 120.400 -0.125 0.000 2.148 83 K HA 0.092 4.413 4.320 0.000 0.000 0.204 83 K C 2.397 178.974 176.600 -0.038 0.000 1.050 83 K CA 1.348 57.584 56.287 -0.086 0.000 0.942 83 K CB -0.435 32.002 32.500 -0.106 0.000 0.724 83 K HN 0.582 nan 8.250 nan 0.000 0.446 84 A N 1.193 123.998 122.820 -0.025 0.000 1.930 84 A HA -0.108 4.212 4.320 0.000 0.000 0.217 84 A C 2.036 179.653 177.584 0.054 0.000 1.175 84 A CA 1.139 53.221 52.037 0.075 0.000 0.627 84 A CB -0.471 18.667 19.000 0.230 0.000 0.815 84 A HN 0.151 nan 8.150 nan 0.000 0.443 85 L N -0.677 120.564 121.223 0.030 0.000 2.093 85 L HA -0.121 4.219 4.340 0.000 0.000 0.208 85 L C 2.800 179.677 176.870 0.012 0.000 1.085 85 L CA 1.278 56.134 54.840 0.026 0.000 0.755 85 L CB -0.340 41.732 42.059 0.021 0.000 0.904 85 L HN 0.302 nan 8.230 nan 0.000 0.435 86 S N -0.053 115.646 115.700 -0.002 0.000 2.382 86 S HA -0.157 4.314 4.470 0.000 0.000 0.228 86 S C 2.183 176.783 174.600 0.000 0.000 1.027 86 S CA 1.193 59.389 58.200 -0.007 0.000 0.991 86 S CB -0.241 62.948 63.200 -0.018 0.000 0.823 86 S HN 0.497 nan 8.310 nan 0.000 0.469 87 A N 1.364 124.188 122.820 0.008 0.000 1.969 87 A HA 0.158 4.479 4.320 0.000 0.000 0.218 87 A C 2.301 179.894 177.584 0.016 0.000 1.169 87 A CA 1.567 53.613 52.037 0.014 0.000 0.635 87 A CB -0.884 18.132 19.000 0.026 0.000 0.810 87 A HN 0.506 nan 8.150 nan 0.000 0.445 88 A N -0.155 122.678 122.820 0.021 0.000 1.969 88 A HA -0.110 4.210 4.320 0.000 0.000 0.218 88 A C 2.071 179.660 177.584 0.009 0.000 1.169 88 A CA 1.644 53.692 52.037 0.019 0.000 0.635 88 A CB -0.365 18.651 19.000 0.026 0.000 0.810 88 A HN 0.533 nan 8.150 nan 0.000 0.445 89 K N -0.281 120.122 120.400 0.005 0.000 2.057 89 K HA -0.069 4.251 4.320 0.000 0.000 0.207 89 K C 1.777 178.374 176.600 -0.006 0.000 1.049 89 K CA 1.229 57.514 56.287 -0.003 0.000 0.931 89 K CB -0.255 32.242 32.500 -0.006 0.000 0.714 89 K HN 0.416 nan 8.250 nan 0.000 0.440 90 A N 0.666 123.484 122.820 -0.003 0.000 2.302 90 A HA 0.071 4.391 4.320 0.000 0.000 0.219 90 A C 0.481 178.064 177.584 -0.002 0.000 1.243 90 A CA 0.068 52.102 52.037 -0.004 0.000 0.856 90 A CB 0.111 19.109 19.000 -0.003 0.000 0.893 90 A HN 0.125 nan 8.150 nan 0.000 0.491 91 S N -1.681 114.020 115.700 0.001 0.000 2.595 91 S HA 0.482 4.953 4.470 0.000 0.000 0.281 91 S C 0.683 175.285 174.600 0.004 0.000 1.117 91 S CA 0.320 58.523 58.200 0.004 0.000 0.873 91 S CB 1.516 64.722 63.200 0.009 0.000 1.108 91 S HN 0.536 nan 8.310 nan 0.000 0.477 92 T N -0.806 113.753 114.554 0.008 0.000 3.044 92 T HA 0.265 4.616 4.350 0.000 0.000 0.260 92 T C -0.083 174.628 174.700 0.018 0.000 1.019 92 T CA -0.208 61.900 62.100 0.012 0.000 0.921 92 T CB -0.102 68.776 68.868 0.015 0.000 1.053 92 T HN 0.453 nan 8.240 nan 0.000 0.533 93 D N 2.740 123.150 120.400 0.015 0.000 2.339 93 D HA 0.274 4.914 4.640 0.000 0.000 0.241 93 D C -1.752 174.558 176.300 0.016 0.000 1.183 93 D CA -2.457 51.553 54.000 0.016 0.000 0.859 93 D CB 1.921 42.729 40.800 0.013 0.000 1.067 93 D HN -0.006 nan 8.370 nan 0.000 0.484 94 P HA -0.127 nan 4.420 nan 0.000 0.220 94 P C 0.873 178.181 177.300 0.013 0.000 1.144 94 P CA 1.081 64.192 63.100 0.018 0.000 0.800 94 P CB 0.244 31.955 31.700 0.019 0.000 0.772 95 A N -0.448 122.378 122.820 0.010 0.000 2.019 95 A HA -0.181 4.140 4.320 0.000 0.000 0.219 95 A C 2.218 179.807 177.584 0.007 0.000 1.164 95 A CA 2.278 54.317 52.037 0.004 0.000 0.644 95 A CB -1.820 17.182 19.000 0.003 0.000 0.805 95 A HN 0.344 nan 8.150 nan 0.000 0.449 96 T N -2.996 111.567 114.554 0.015 0.000 2.857 96 T HA 0.055 4.405 4.350 0.000 0.000 0.266 96 T C 1.917 176.636 174.700 0.031 0.000 1.048 96 T CA 1.457 63.571 62.100 0.025 0.000 1.139 96 T CB -0.826 68.057 68.868 0.025 0.000 0.874 96 T HN 0.359 nan 8.240 nan 0.000 0.455 97 G N 0.869 109.684 108.800 0.025 0.000 2.408 97 G HA2 -0.192 3.769 3.960 0.000 0.000 0.217 97 G HA3 -0.192 3.769 3.960 0.000 0.000 0.217 97 G C 1.653 176.568 174.900 0.025 0.000 1.150 97 G CA 0.896 46.013 45.100 0.029 0.000 0.776 97 G HN 0.533 nan 8.290 nan 0.000 0.542 98 Q N 0.662 120.469 119.800 0.012 0.000 2.119 98 Q HA 0.010 4.351 4.340 0.000 0.000 0.201 98 Q C 2.341 178.330 176.000 -0.019 0.000 0.972 98 Q CA 1.672 57.474 55.803 -0.002 0.000 0.847 98 Q CB -0.317 28.415 28.738 -0.010 0.000 0.903 98 Q HN 0.531 nan 8.270 nan 0.000 0.433 99 K N -0.791 119.598 120.400 -0.018 0.000 2.057 99 K HA -0.137 4.183 4.320 0.000 0.000 0.207 99 K C 1.826 178.424 176.600 -0.003 0.000 1.049 99 K CA 1.259 57.509 56.287 -0.062 0.000 0.931 99 K CB -0.267 32.228 32.500 -0.009 0.000 0.714 99 K HN 0.257 nan 8.250 nan 0.000 0.440 100 A N 1.247 124.126 122.820 0.099 0.000 1.898 100 A HA -0.107 4.213 4.320 0.000 0.000 0.216 100 A C 2.103 179.763 177.584 0.127 0.000 1.181 100 A CA 1.180 53.323 52.037 0.176 0.000 0.620 100 A CB -0.553 18.515 19.000 0.114 0.000 0.819 100 A HN 0.317 nan 8.150 nan 0.000 0.442 101 L N -0.395 120.863 121.223 0.059 0.000 2.083 101 L HA -0.194 4.146 4.340 0.000 0.000 0.209 101 L C 1.994 178.880 176.870 0.025 0.000 1.083 101 L CA 1.327 56.192 54.840 0.041 0.000 0.752 101 L CB -0.584 41.488 42.059 0.021 0.000 0.899 101 L HN 0.323 nan 8.230 nan 0.000 0.433 102 D N -0.818 119.564 120.400 -0.031 0.000 2.117 102 D HA -0.197 4.443 4.640 0.000 0.000 0.197 102 D C 2.083 178.353 176.300 -0.050 0.000 0.987 102 D CA 1.417 55.365 54.000 -0.086 0.000 0.829 102 D CB -0.193 40.488 40.800 -0.200 0.000 0.961 102 D HN 0.275 nan 8.370 nan 0.000 0.460 103 Y N 1.015 121.324 120.300 0.016 0.000 2.200 103 Y HA -0.042 4.508 4.550 0.000 0.000 0.290 103 Y C 2.465 178.377 175.900 0.020 0.000 1.137 103 Y CA 0.345 58.455 58.100 0.016 0.000 1.163 103 Y CB -0.542 37.925 38.460 0.011 0.000 0.988 103 Y HN -0.036 nan 8.280 nan 0.000 0.518 104 I N -0.614 120.068 120.570 0.186 0.000 2.286 104 I HA -0.337 3.833 4.170 0.000 0.000 0.248 104 I C 2.526 178.696 176.117 0.088 0.000 1.115 104 I CA 1.158 62.525 61.300 0.111 0.000 1.392 104 I CB -0.588 37.458 38.000 0.077 0.000 1.065 104 I HN 0.176 nan 8.210 nan 0.000 0.418 105 A N 0.202 123.068 122.820 0.078 0.000 1.933 105 A HA -0.254 4.066 4.320 0.000 0.000 0.218 105 A C 2.258 179.893 177.584 0.085 0.000 1.175 105 A CA 1.537 53.617 52.037 0.072 0.000 0.628 105 A CB -0.540 18.488 19.000 0.046 0.000 0.814 105 A HN 0.474 nan 8.150 nan 0.000 0.444 106 Q N -0.673 119.180 119.800 0.088 0.000 2.119 106 Q HA -0.059 4.282 4.340 0.000 0.000 0.201 106 Q C 1.982 178.027 176.000 0.075 0.000 0.972 106 Q CA 1.388 57.242 55.803 0.085 0.000 0.847 106 Q CB -0.264 28.538 28.738 0.106 0.000 0.903 106 Q HN 0.753 nan 8.270 nan 0.000 0.433 107 I N 0.866 121.489 120.570 0.089 0.000 2.315 107 I HA -0.241 3.930 4.170 0.000 0.000 0.248 107 I C 2.277 178.463 176.117 0.115 0.000 1.117 107 I CA 0.968 62.321 61.300 0.088 0.000 1.404 107 I CB -0.293 37.771 38.000 0.107 0.000 1.071 107 I HN 0.265 nan 8.210 nan 0.000 0.419 108 D N 1.499 121.963 120.400 0.107 0.000 2.117 108 D HA -0.255 4.386 4.640 0.000 0.000 0.197 108 D C 2.127 178.594 176.300 0.278 0.000 0.987 108 D CA 1.354 55.448 54.000 0.156 0.000 0.829 108 D CB 0.124 41.033 40.800 0.182 0.000 0.961 108 D HN 0.262 nan 8.370 nan 0.000 0.460 109 K N 0.371 120.892 120.400 0.202 0.000 2.026 109 K HA -0.126 4.194 4.320 0.000 0.000 0.208 109 K C 2.498 179.173 176.600 0.125 0.000 1.048 109 K CA 0.962 57.363 56.287 0.189 0.000 0.929 109 K CB -0.111 32.458 32.500 0.116 0.000 0.713 109 K HN 0.171 nan 8.250 nan 0.000 0.439 110 I N 0.495 121.070 120.570 0.008 0.000 2.252 110 I HA -0.238 3.932 4.170 0.000 0.000 0.245 110 I C 2.227 178.288 176.117 -0.093 0.000 1.102 110 I CA 0.897 62.066 61.300 -0.218 0.000 1.385 110 I CB -0.313 37.397 38.000 -0.483 0.000 1.064 110 I HN 0.185 nan 8.210 nan 0.000 0.414 111 F N 1.176 121.068 119.950 -0.096 0.000 2.065 111 F HA -0.271 4.256 4.527 0.000 0.000 0.298 111 F C 2.078 177.662 175.800 -0.360 0.000 1.112 111 F CA 1.762 59.601 58.000 -0.269 0.000 1.212 111 F CB -0.644 38.011 39.000 -0.574 0.000 0.975 111 F HN -0.005 nan 8.300 nan 0.000 0.476 112 W N 0.926 122.204 121.300 -0.037 0.000 2.425 112 W HA -0.077 4.583 4.660 0.000 0.000 0.277 112 W C 2.364 178.808 176.519 -0.123 0.000 1.231 112 W CA 1.089 58.358 57.345 -0.128 0.000 1.248 112 W CB -0.384 29.097 29.460 0.034 0.000 1.117 112 W HN 0.108 nan 8.180 nan 0.000 0.568 113 E N -0.384 119.879 120.200 0.104 0.000 2.072 113 E HA -0.189 4.162 4.350 0.000 0.000 0.191 113 E C 2.249 178.879 176.600 0.050 0.000 0.985 113 E CA 1.935 58.396 56.400 0.103 0.000 0.801 113 E CB -0.515 29.272 29.700 0.146 0.000 0.750 113 E HN 0.293 nan 8.360 nan 0.000 0.452 114 T N -0.225 114.293 114.554 -0.061 0.000 2.915 114 T HA -0.063 4.287 4.350 0.000 0.000 0.269 114 T C 1.735 176.372 174.700 -0.105 0.000 1.071 114 T CA 0.651 62.694 62.100 -0.094 0.000 1.132 114 T CB 0.061 68.706 68.868 -0.371 0.000 0.878 114 T HN -0.104 nan 8.240 nan 0.000 0.479 115 K N 1.945 122.223 120.400 -0.203 0.000 2.076 115 K HA 0.038 4.358 4.320 0.000 0.000 0.204 115 K C 2.219 178.827 176.600 0.013 0.000 1.051 115 K CA 1.371 57.570 56.287 -0.147 0.000 0.949 115 K CB -0.242 32.089 32.500 -0.281 0.000 0.726 115 K HN 0.705 nan 8.250 nan 0.000 0.443 116 K N 0.415 120.851 120.400 0.061 0.000 2.505 116 K HA 0.232 4.552 4.320 0.000 0.000 0.192 116 K C 0.598 177.233 176.600 0.059 0.000 1.025 116 K CA -0.013 56.320 56.287 0.076 0.000 1.086 116 K CB 0.306 32.862 32.500 0.093 0.000 0.840 116 K HN -0.075 nan 8.250 nan 0.000 0.514 117 A N 0.000 122.852 122.820 0.054 0.000 2.254 117 A HA 0.000 4.320 4.320 0.000 0.000 0.244 117 A CA 0.000 52.070 52.037 0.055 0.000 0.836 117 A CB 0.000 19.043 19.000 0.072 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486