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 1q0f_1_E 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 0.000 175.274 175.328 -0.089 0.000 0.993 1 H CA 0.000 55.789 56.048 -0.432 0.000 1.023 1 H CB 0.000 29.615 29.762 -0.245 0.000 1.292 2 C N -0.235 118.842 119.300 -0.371 0.000 2.906 2 C HA 0.343 4.803 4.460 0.000 0.000 0.274 2 C C 0.901 175.856 174.990 -0.059 0.000 1.257 2 C CA 0.438 59.344 59.018 -0.186 0.000 1.695 2 C CB -0.075 27.491 27.740 -0.290 0.000 1.958 2 C HN 0.528 nan 8.230 nan 0.000 0.619 3 D N -0.648 119.739 120.400 -0.022 0.000 3.077 3 D HA -0.171 4.469 4.640 0.000 0.000 0.212 3 D C 0.691 176.996 176.300 0.008 0.000 1.125 3 D CA 0.973 54.993 54.000 0.034 0.000 0.970 3 D CB -1.292 39.543 40.800 0.058 0.000 1.110 3 D HN 0.534 nan 8.370 nan 0.000 0.419 4 L N 0.809 122.014 121.223 -0.030 0.000 1.994 4 L HA 0.101 4.441 4.340 0.000 0.000 0.208 4 L C -1.018 175.851 176.870 -0.003 0.000 1.071 4 L CA 1.651 56.477 54.840 -0.024 0.000 0.745 4 L CB -1.251 40.779 42.059 -0.048 0.000 0.892 4 L HN 0.157 nan 8.230 nan 0.000 0.431 5 P HA 0.147 nan 4.420 nan 0.000 0.279 5 P C 0.313 177.591 177.300 -0.036 0.000 1.252 5 P CA -0.047 63.054 63.100 0.002 0.000 0.811 5 P CB 1.332 33.073 31.700 0.067 0.000 1.035 6 C N -2.196 117.043 119.300 -0.103 0.000 2.865 6 C HA 0.551 5.011 4.460 0.000 0.000 0.280 6 C C 1.596 176.543 174.990 -0.072 0.000 1.255 6 C CA 0.455 59.405 59.018 -0.114 0.000 1.705 6 C CB -1.011 26.604 27.740 -0.209 0.000 2.080 6 C HN 0.797 nan 8.230 nan 0.000 0.591 7 G N 0.908 109.681 108.800 -0.046 0.000 2.159 7 G HA2 -0.188 3.773 3.960 0.000 0.000 0.256 7 G HA3 -0.188 3.773 3.960 0.000 0.000 0.256 7 G C -0.126 174.819 174.900 0.075 0.000 0.977 7 G CA 0.363 45.515 45.100 0.087 0.000 0.652 7 G HN 0.934 nan 8.290 nan 0.000 0.531 8 V N 0.773 120.611 119.914 -0.125 0.000 2.347 8 V HA 0.747 4.867 4.120 0.000 0.000 0.280 8 V C -0.340 175.668 176.094 -0.144 0.000 1.021 8 V CA -0.670 61.611 62.300 -0.032 0.000 0.847 8 V CB 0.797 32.630 31.823 0.017 0.000 0.990 8 V HN 0.281 nan 8.190 nan 0.000 0.444 9 Y N 2.044 122.394 120.300 0.083 0.000 2.562 9 Y HA 0.707 5.258 4.550 0.001 0.000 0.345 9 Y C -0.398 175.322 175.900 -0.299 0.000 1.045 9 Y CA -1.009 57.039 58.100 -0.087 0.000 1.028 9 Y CB 2.391 40.758 38.460 -0.156 0.000 1.297 9 Y HN 0.533 nan 8.280 nan 0.000 0.463 10 D N 1.632 121.810 120.400 -0.370 0.000 2.804 10 D HA 0.244 4.884 4.640 0.000 0.000 0.209 10 D C -2.570 173.376 176.300 -0.590 0.000 1.314 10 D CA -1.682 51.996 54.000 -0.536 0.000 0.894 10 D CB 2.830 43.533 40.800 -0.162 0.000 1.615 10 D HN 0.139 nan 8.370 nan 0.000 0.571 11 P HA -0.012 nan 4.420 nan 0.000 0.226 11 P C 1.044 178.200 177.300 -0.241 0.000 1.146 11 P CA 0.778 63.594 63.100 -0.473 0.000 0.773 11 P CB 0.296 31.732 31.700 -0.440 0.000 0.772 12 A N -0.050 122.655 122.820 -0.192 0.000 1.978 12 A HA -0.277 4.043 4.320 0.000 0.000 0.220 12 A C 2.159 179.638 177.584 -0.175 0.000 1.170 12 A CA 1.526 53.491 52.037 -0.119 0.000 0.636 12 A CB -0.990 17.968 19.000 -0.069 0.000 0.810 12 A HN 0.260 nan 8.150 nan 0.000 0.448 13 Q N -0.578 119.039 119.800 -0.306 0.000 2.084 13 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 13 Q C 2.443 178.243 176.000 -0.333 0.000 0.978 13 Q CA 1.379 56.896 55.803 -0.476 0.000 0.844 13 Q CB -0.411 27.755 28.738 -0.954 0.000 0.898 13 Q HN 0.676 nan 8.270 nan 0.000 0.426 14 A N 1.527 124.229 122.820 -0.197 0.000 1.898 14 A HA -0.200 4.120 4.320 0.000 0.000 0.216 14 A C 2.105 179.700 177.584 0.018 0.000 1.181 14 A CA 1.406 53.460 52.037 0.029 0.000 0.620 14 A CB -0.515 18.510 19.000 0.042 0.000 0.819 14 A HN 0.220 nan 8.150 nan 0.000 0.442 15 R N -0.237 120.248 120.500 -0.026 0.000 2.073 15 R HA -0.111 4.229 4.340 0.000 0.000 0.234 15 R C 1.975 178.274 176.300 -0.001 0.000 1.134 15 R CA 1.892 57.989 56.100 -0.005 0.000 0.952 15 R CB -0.443 29.850 30.300 -0.012 0.000 0.850 15 R HN 0.551 nan 8.270 nan 0.000 0.433 16 I N 1.029 121.587 120.570 -0.021 0.000 2.208 16 I HA -0.260 3.910 4.170 0.000 0.000 0.245 16 I C 2.225 178.351 176.117 0.016 0.000 1.097 16 I CA 1.196 62.490 61.300 -0.010 0.000 1.363 16 I CB -0.264 37.718 38.000 -0.030 0.000 1.051 16 I HN 0.204 nan 8.210 nan 0.000 0.413 17 E N 0.893 121.116 120.200 0.039 0.000 2.072 17 E HA -0.128 4.223 4.350 0.000 0.000 0.190 17 E C 2.362 178.993 176.600 0.052 0.000 0.982 17 E CA 1.368 57.808 56.400 0.066 0.000 0.803 17 E CB -0.309 29.470 29.700 0.131 0.000 0.755 17 E HN 0.492 nan 8.360 nan 0.000 0.453 18 A N 1.212 124.062 122.820 0.050 0.000 2.015 18 A HA -0.176 4.145 4.320 0.000 0.000 0.219 18 A C 1.997 179.600 177.584 0.031 0.000 1.163 18 A CA 1.289 53.352 52.037 0.042 0.000 0.646 18 A CB -0.352 18.676 19.000 0.046 0.000 0.806 18 A HN 0.188 nan 8.150 nan 0.000 0.448 19 E N -0.328 119.887 120.200 0.025 0.000 2.106 19 E HA -0.087 4.264 4.350 0.000 0.000 0.192 19 E C 2.191 178.804 176.600 0.022 0.000 0.984 19 E CA 1.110 57.522 56.400 0.020 0.000 0.806 19 E CB -0.066 29.642 29.700 0.014 0.000 0.750 19 E HN 0.569 nan 8.360 nan 0.000 0.458 20 S N 0.233 115.947 115.700 0.025 0.000 2.383 20 S HA -0.114 4.356 4.470 0.000 0.000 0.227 20 S C 2.145 176.760 174.600 0.025 0.000 1.026 20 S CA 0.607 58.822 58.200 0.026 0.000 0.981 20 S CB -0.054 63.163 63.200 0.027 0.000 0.818 20 S HN 0.057 nan 8.310 nan 0.000 0.472 21 V N 1.945 121.873 119.914 0.025 0.000 2.255 21 V HA -0.227 3.893 4.120 0.000 0.000 0.247 21 V C 2.431 178.538 176.094 0.021 0.000 1.051 21 V CA 1.926 64.238 62.300 0.020 0.000 1.018 21 V CB -0.484 31.353 31.823 0.023 0.000 0.641 21 V HN 0.430 nan 8.190 nan 0.000 0.445 22 K N -0.192 120.222 120.400 0.023 0.000 2.057 22 K HA -0.141 4.179 4.320 0.000 0.000 0.206 22 K C 2.203 178.819 176.600 0.027 0.000 1.050 22 K CA 1.386 57.687 56.287 0.022 0.000 0.935 22 K CB -0.324 32.187 32.500 0.019 0.000 0.715 22 K HN 0.431 nan 8.250 nan 0.000 0.439 23 A N 1.212 124.049 122.820 0.029 0.000 1.940 23 A HA -0.156 4.164 4.320 0.000 0.000 0.219 23 A C 2.032 179.647 177.584 0.052 0.000 1.176 23 A CA 1.450 53.509 52.037 0.036 0.000 0.631 23 A CB -0.527 18.493 19.000 0.034 0.000 0.814 23 A HN 0.339 nan 8.150 nan 0.000 0.446 24 I N -0.802 119.797 120.570 0.047 0.000 2.315 24 I HA -0.281 3.889 4.170 0.000 0.000 0.248 24 I C 2.748 178.902 176.117 0.061 0.000 1.117 24 I CA 1.322 62.655 61.300 0.055 0.000 1.404 24 I CB -0.355 37.654 38.000 0.015 0.000 1.071 24 I HN 0.421 nan 8.210 nan 0.000 0.419 25 Q N 0.517 120.342 119.800 0.041 0.000 2.124 25 Q HA -0.239 4.101 4.340 0.000 0.000 0.202 25 Q C 2.053 178.089 176.000 0.059 0.000 0.977 25 Q CA 1.538 57.365 55.803 0.040 0.000 0.850 25 Q CB -0.098 28.656 28.738 0.026 0.000 0.901 25 Q HN 0.546 nan 8.270 nan 0.000 0.429 26 E N 0.699 120.932 120.200 0.056 0.000 2.110 26 E HA -0.168 4.182 4.350 0.000 0.000 0.193 26 E C 1.772 178.419 176.600 0.077 0.000 0.988 26 E CA 0.871 57.303 56.400 0.054 0.000 0.804 26 E CB 0.037 29.761 29.700 0.039 0.000 0.745 26 E HN 0.230 nan 8.360 nan 0.000 0.458 27 K N 0.119 120.590 120.400 0.120 0.000 2.288 27 K HA 0.000 4.320 4.320 0.000 0.000 0.201 27 K C 1.935 178.706 176.600 0.285 0.000 1.048 27 K CA 0.817 57.209 56.287 0.176 0.000 0.956 27 K CB 0.048 32.712 32.500 0.273 0.000 0.746 27 K HN 0.131 nan 8.250 nan 0.000 0.461 28 M N -0.095 119.670 119.600 0.275 0.000 2.492 28 M HA -0.013 4.467 4.480 0.000 0.000 0.262 28 M C 2.158 178.558 176.300 0.167 0.000 1.090 28 M CA 0.739 56.213 55.300 0.290 0.000 1.110 28 M CB 0.017 32.693 32.600 0.126 0.000 1.407 28 M HN 0.145 nan 8.290 nan 0.000 0.470 29 A N 0.444 123.328 122.820 0.106 0.000 1.929 29 A HA 0.062 4.382 4.320 0.000 0.000 0.216 29 A C 2.315 179.928 177.584 0.048 0.000 1.176 29 A CA 1.708 53.782 52.037 0.062 0.000 0.628 29 A CB -0.602 18.424 19.000 0.042 0.000 0.816 29 A HN 0.460 nan 8.150 nan 0.000 0.444 30 A N -0.964 121.880 122.820 0.040 0.000 2.021 30 A HA 0.110 4.430 4.320 0.000 0.000 0.216 30 A C 0.891 178.455 177.584 -0.034 0.000 1.163 30 A CA 1.070 53.104 52.037 -0.005 0.000 0.676 30 A CB -0.180 18.800 19.000 -0.033 0.000 0.818 30 A HN 0.485 nan 8.150 nan 0.000 0.453 31 N N -0.076 118.615 118.700 -0.016 0.000 2.480 31 N HA 0.228 4.968 4.740 0.000 0.000 0.289 31 N C -1.257 174.321 175.510 0.114 0.000 1.073 31 N CA -0.465 52.555 53.050 -0.050 0.000 0.885 31 N CB 1.415 39.680 38.487 -0.371 0.000 1.421 31 N HN -0.041 nan 8.380 nan 0.000 0.503 32 D N 1.072 121.520 120.400 0.079 0.000 2.328 32 D HA -0.021 4.619 4.640 0.000 0.000 0.226 32 D C -0.530 175.837 176.300 0.111 0.000 1.066 32 D CA 0.140 54.199 54.000 0.098 0.000 0.861 32 D CB -0.028 40.805 40.800 0.055 0.000 0.912 32 D HN 0.669 nan 8.370 nan 0.000 0.521 33 D N 0.497 120.979 120.400 0.136 0.000 2.493 33 D HA -0.101 4.539 4.640 0.000 0.000 0.240 33 D C 1.469 177.867 176.300 0.163 0.000 1.142 33 D CA -0.267 53.822 54.000 0.148 0.000 0.872 33 D CB 0.804 41.703 40.800 0.164 0.000 1.173 33 D HN -0.144 nan 8.370 nan 0.000 0.467 34 L N 4.870 126.150 121.223 0.095 0.000 1.971 34 L HA -0.222 4.118 4.340 0.000 0.000 0.215 34 L C 1.617 178.437 176.870 -0.083 0.000 1.072 34 L CA 2.081 56.908 54.840 -0.020 0.000 0.758 34 L CB -0.935 41.061 42.059 -0.104 0.000 0.889 34 L HN 0.684 nan 8.230 nan 0.000 0.433 35 H N -1.971 117.138 119.070 0.065 0.000 2.387 35 H HA -0.180 4.376 4.556 0.000 0.000 0.299 35 H C 1.771 177.136 175.328 0.062 0.000 1.099 35 H CA 2.222 58.302 56.048 0.053 0.000 1.315 35 H CB -0.440 29.356 29.762 0.056 0.000 1.380 35 H HN 0.472 nan 8.280 nan 0.000 0.513 36 F N 1.521 121.529 119.950 0.097 0.000 2.113 36 F HA -0.197 4.330 4.527 0.001 0.000 0.297 36 F C 2.148 177.962 175.800 0.023 0.000 1.103 36 F CA 1.232 59.264 58.000 0.053 0.000 1.248 36 F CB -0.140 38.885 39.000 0.041 0.000 0.999 36 F HN 0.037 nan 8.300 nan 0.000 0.475 37 Q N 0.593 120.329 119.800 -0.108 0.000 2.124 37 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 37 Q C 2.505 178.375 176.000 -0.217 0.000 0.977 37 Q CA 2.006 57.692 55.803 -0.194 0.000 0.850 37 Q CB -0.530 28.191 28.738 -0.028 0.000 0.901 37 Q HN 0.539 nan 8.270 nan 0.000 0.429 38 I N 0.186 120.660 120.570 -0.160 0.000 2.202 38 I HA -0.280 3.890 4.170 0.000 0.000 0.242 38 I C 2.527 178.557 176.117 -0.145 0.000 1.091 38 I CA 1.112 62.330 61.300 -0.135 0.000 1.368 38 I CB -0.214 37.713 38.000 -0.121 0.000 1.058 38 I HN 0.129 nan 8.210 nan 0.000 0.410 39 R N 0.701 121.106 120.500 -0.159 0.000 2.081 39 R HA -0.127 4.213 4.340 0.000 0.000 0.235 39 R C 2.454 178.617 176.300 -0.228 0.000 1.131 39 R CA 1.465 57.476 56.100 -0.149 0.000 0.960 39 R CB -0.511 29.733 30.300 -0.093 0.000 0.856 39 R HN 0.371 nan 8.270 nan 0.000 0.436 40 A N 0.546 123.107 122.820 -0.432 0.000 1.902 40 A HA -0.161 4.159 4.320 0.000 0.000 0.217 40 A C 2.185 179.641 177.584 -0.213 0.000 1.181 40 A CA 1.977 53.768 52.037 -0.410 0.000 0.623 40 A CB -0.820 17.771 19.000 -0.683 0.000 0.818 40 A HN 0.278 nan 8.150 nan 0.000 0.443 41 T N -0.358 114.083 114.554 -0.188 0.000 2.708 41 T HA -0.124 4.226 4.350 0.000 0.000 0.266 41 T C 1.890 176.540 174.700 -0.083 0.000 1.037 41 T CA 1.576 63.609 62.100 -0.112 0.000 1.146 41 T CB -0.489 68.320 68.868 -0.098 0.000 0.865 41 T HN 0.147 nan 8.240 nan 0.000 0.435 42 V N 1.312 121.175 119.914 -0.085 0.000 2.287 42 V HA -0.147 3.974 4.120 0.000 0.000 0.248 42 V C 2.382 178.446 176.094 -0.050 0.000 1.053 42 V CA 1.606 63.871 62.300 -0.059 0.000 1.027 42 V CB -0.543 31.248 31.823 -0.053 0.000 0.646 42 V HN 0.480 nan 8.190 nan 0.000 0.447 43 I N -0.332 120.202 120.570 -0.059 0.000 2.353 43 I HA -0.212 3.959 4.170 0.000 0.000 0.248 43 I C 2.519 178.616 176.117 -0.032 0.000 1.119 43 I CA 1.545 62.821 61.300 -0.040 0.000 1.417 43 I CB -0.369 37.607 38.000 -0.040 0.000 1.078 43 I HN 0.279 nan 8.210 nan 0.000 0.421 44 K N 1.267 121.641 120.400 -0.044 0.000 2.097 44 K HA -0.266 4.054 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 1.714 57.984 56.287 -0.028 0.000 0.933 44 K CB 0.014 32.492 32.500 -0.036 0.000 0.717 44 K HN 0.072 nan 8.250 nan 0.000 0.442 45 E N 0.793 120.977 120.200 -0.027 0.000 2.077 45 E HA -0.207 4.143 4.350 0.000 0.000 0.193 45 E C 1.982 178.572 176.600 -0.017 0.000 0.989 45 E CA 1.750 58.138 56.400 -0.021 0.000 0.800 45 E CB 0.052 29.736 29.700 -0.027 0.000 0.746 45 E HN 0.411 nan 8.360 nan 0.000 0.452 46 Q N -0.621 119.168 119.800 -0.018 0.000 2.079 46 Q HA -0.111 4.230 4.340 0.000 0.000 0.200 46 Q C 2.123 178.120 176.000 -0.006 0.000 0.974 46 Q CA 1.197 56.990 55.803 -0.015 0.000 0.840 46 Q CB -0.035 28.694 28.738 -0.015 0.000 0.898 46 Q HN 0.090 nan 8.270 nan 0.000 0.430 47 R N 0.412 120.913 120.500 0.003 0.000 2.115 47 R HA 0.032 4.372 4.340 0.000 0.000 0.226 47 R C 2.025 178.340 176.300 0.025 0.000 1.100 47 R CA 1.194 57.306 56.100 0.019 0.000 0.980 47 R CB -1.051 29.263 30.300 0.023 0.000 0.875 47 R HN 0.265 nan 8.270 nan 0.000 0.445 48 A N 1.221 124.050 122.820 0.015 0.000 1.930 48 A HA -0.171 4.149 4.320 0.000 0.000 0.217 48 A C 2.167 179.761 177.584 0.017 0.000 1.175 48 A CA 1.584 53.633 52.037 0.020 0.000 0.627 48 A CB -0.285 18.722 19.000 0.012 0.000 0.815 48 A HN 0.281 nan 8.150 nan 0.000 0.443 49 E N 0.324 120.526 120.200 0.003 0.000 2.077 49 E HA -0.126 4.224 4.350 0.000 0.000 0.193 49 E C 1.794 178.390 176.600 -0.007 0.000 0.989 49 E CA 1.291 57.688 56.400 -0.005 0.000 0.800 49 E CB -0.432 29.255 29.700 -0.021 0.000 0.746 49 E HN 0.579 nan 8.360 nan 0.000 0.452 50 L N -0.126 121.085 121.223 -0.021 0.000 2.083 50 L HA -0.132 4.208 4.340 0.000 0.000 0.209 50 L C 2.499 179.336 176.870 -0.056 0.000 1.083 50 L CA 1.122 55.917 54.840 -0.075 0.000 0.752 50 L CB -0.544 41.503 42.059 -0.021 0.000 0.899 50 L HN 0.235 nan 8.230 nan 0.000 0.433 51 A N 0.091 122.951 122.820 0.066 0.000 1.902 51 A HA -0.219 4.101 4.320 0.000 0.000 0.217 51 A C 2.313 179.948 177.584 0.084 0.000 1.181 51 A CA 1.664 53.777 52.037 0.127 0.000 0.623 51 A CB -0.312 18.745 19.000 0.095 0.000 0.818 51 A HN 0.326 nan 8.150 nan 0.000 0.443 52 K N -1.468 118.962 120.400 0.048 0.000 2.057 52 K HA -0.173 4.147 4.320 0.000 0.000 0.206 52 K C 2.088 178.717 176.600 0.048 0.000 1.050 52 K CA 1.537 57.847 56.287 0.038 0.000 0.935 52 K CB -0.336 32.177 32.500 0.022 0.000 0.715 52 K HN 0.717 nan 8.250 nan 0.000 0.439 53 H N 0.844 119.872 119.070 -0.069 0.000 2.319 53 H HA -0.137 4.420 4.556 0.001 0.000 0.299 53 H C 1.970 177.276 175.328 -0.037 0.000 1.092 53 H CA 1.864 57.859 56.048 -0.089 0.000 1.302 53 H CB -0.038 29.601 29.762 -0.204 0.000 1.373 53 H HN 0.253 nan 8.280 nan 0.000 0.497 54 H N -0.050 118.994 119.070 -0.042 0.000 2.353 54 H HA -0.097 4.459 4.556 0.000 0.000 0.300 54 H C 2.616 177.910 175.328 -0.056 0.000 1.090 54 H CA 1.504 57.495 56.048 -0.095 0.000 1.327 54 H CB -0.327 29.414 29.762 -0.035 0.000 1.383 54 H HN 0.370 nan 8.280 nan 0.000 0.508 55 L N 0.365 121.652 121.223 0.107 0.000 2.056 55 L HA -0.153 4.188 4.340 0.000 0.000 0.207 55 L C 2.173 179.139 176.870 0.161 0.000 1.078 55 L CA 1.032 55.940 54.840 0.113 0.000 0.749 55 L CB -0.283 41.826 42.059 0.083 0.000 0.901 55 L HN 0.101 nan 8.230 nan 0.000 0.433 56 D N -0.166 120.295 120.400 0.102 0.000 2.149 56 D HA -0.160 4.480 4.640 0.000 0.000 0.198 56 D C 2.302 178.757 176.300 0.258 0.000 0.990 56 D CA 1.096 55.206 54.000 0.184 0.000 0.839 56 D CB -0.173 40.690 40.800 0.106 0.000 0.948 56 D HN 0.097 nan 8.370 nan 0.000 0.460 57 V N 0.915 120.880 119.914 0.085 0.000 2.358 57 V HA -0.189 3.931 4.120 0.000 0.000 0.246 57 V C 2.620 178.847 176.094 0.220 0.000 1.047 57 V CA 0.975 63.352 62.300 0.129 0.000 1.035 57 V CB -0.378 31.473 31.823 0.047 0.000 0.658 57 V HN 0.203 nan 8.190 nan 0.000 0.452 58 L N -1.519 119.818 121.223 0.190 0.000 2.017 58 L HA -0.229 4.112 4.340 0.000 0.000 0.208 58 L C 2.333 179.396 176.870 0.321 0.000 1.073 58 L CA 2.340 57.239 54.840 0.099 0.000 0.745 58 L CB -0.587 41.501 42.059 0.048 0.000 0.894 58 L HN 0.533 nan 8.230 nan 0.000 0.432 59 W N 1.080 122.576 121.300 0.326 0.000 2.355 59 W HA -0.255 4.405 4.660 0.000 0.000 0.309 59 W C 2.962 179.730 176.519 0.415 0.000 1.206 59 W CA 2.092 59.728 57.345 0.484 0.000 1.284 59 W CB -0.208 29.457 29.460 0.342 0.000 1.145 59 W HN 0.247 nan 8.180 nan 0.000 0.502 60 S N -0.959 114.921 115.700 0.300 0.000 2.406 60 S HA -0.099 4.371 4.470 0.000 0.000 0.224 60 S C 1.314 175.931 174.600 0.028 0.000 1.030 60 S CA 1.453 59.662 58.200 0.015 0.000 0.958 60 S CB -0.447 62.867 63.200 0.191 0.000 0.811 60 S HN 0.193 nan 8.310 nan 0.000 0.489 61 D N -0.225 120.240 120.400 0.108 0.000 2.414 61 D HA 0.156 4.797 4.640 0.000 0.000 0.237 61 D C 1.634 177.903 176.300 -0.051 0.000 0.975 61 D CA 0.768 54.830 54.000 0.103 0.000 0.917 61 D CB -0.617 40.351 40.800 0.280 0.000 1.061 61 D HN 0.452 nan 8.370 nan 0.000 0.480 62 Y N 0.845 120.895 120.300 -0.416 0.000 2.130 62 Y HA 0.055 4.605 4.550 0.000 0.000 0.287 62 Y C 0.208 175.845 175.900 -0.437 0.000 1.124 62 Y CA 0.627 58.232 58.100 -0.825 0.000 1.118 62 Y CB -0.287 37.341 38.460 -1.387 0.000 0.994 62 Y HN -0.271 nan 8.280 nan 0.000 0.497 63 F N 3.155 122.927 119.950 -0.297 0.000 2.538 63 F HA 0.201 4.728 4.527 0.000 0.000 0.371 63 F C 0.354 175.990 175.800 -0.273 0.000 1.087 63 F CA -0.219 57.568 58.000 -0.355 0.000 1.250 63 F CB 0.269 38.988 39.000 -0.469 0.000 1.110 63 F HN -0.072 nan 8.300 nan 0.000 0.570 64 K N 4.422 124.783 120.400 -0.064 0.000 2.258 64 K HA 0.380 4.700 4.320 0.000 0.000 0.236 64 K C -1.863 174.651 176.600 -0.143 0.000 1.008 64 K CA -2.015 54.164 56.287 -0.180 0.000 0.869 64 K CB 0.629 32.918 32.500 -0.352 0.000 1.171 64 K HN 0.073 nan 8.250 nan 0.000 0.447 65 P HA -0.145 nan 4.420 nan 0.000 0.216 65 P C -1.538 175.758 177.300 -0.008 0.000 1.154 65 P CA 1.840 65.003 63.100 0.104 0.000 0.865 65 P CB -0.586 31.136 31.700 0.037 0.000 0.789 66 P HA -0.146 nan 4.420 nan 0.000 0.220 66 P C 1.112 178.334 177.300 -0.130 0.000 1.148 66 P CA 1.461 64.458 63.100 -0.172 0.000 0.803 66 P CB -0.471 31.074 31.700 -0.258 0.000 0.782 67 H N -2.518 116.459 119.070 -0.154 0.000 2.363 67 H HA -0.021 4.535 4.556 0.000 0.000 0.301 67 H C 1.457 176.634 175.328 -0.253 0.000 1.074 67 H CA 0.698 56.626 56.048 -0.201 0.000 1.354 67 H CB -0.487 29.063 29.762 -0.353 0.000 1.397 67 H HN 0.081 nan 8.280 nan 0.000 0.516 68 F N 1.141 121.103 119.950 0.020 0.000 2.325 68 F HA -0.098 4.429 4.527 0.000 0.000 0.299 68 F C 2.273 178.061 175.800 -0.019 0.000 1.090 68 F CA 0.703 58.647 58.000 -0.094 0.000 1.392 68 F CB -0.020 38.870 39.000 -0.185 0.000 1.053 68 F HN 0.143 nan 8.300 nan 0.000 0.521 69 E N -0.101 120.172 120.200 0.122 0.000 2.046 69 E HA -0.097 4.253 4.350 0.000 0.000 0.190 69 E C 2.362 178.955 176.600 -0.011 0.000 0.982 69 E CA 1.246 57.680 56.400 0.056 0.000 0.800 69 E CB -0.482 29.230 29.700 0.020 0.000 0.756 69 E HN 0.248 nan 8.360 nan 0.000 0.449 70 S N -0.015 115.652 115.700 -0.054 0.000 2.402 70 S HA -0.104 4.367 4.470 0.000 0.000 0.229 70 S C 0.300 174.611 174.600 -0.482 0.000 1.021 70 S CA 0.842 58.891 58.200 -0.252 0.000 0.974 70 S CB -0.116 62.922 63.200 -0.269 0.000 0.800 70 S HN 0.218 nan 8.310 nan 0.000 0.484 71 Y N 0.566 120.847 120.300 -0.033 0.000 2.787 71 Y HA 0.356 4.906 4.550 0.001 0.000 0.352 71 Y C -2.283 173.614 175.900 -0.005 0.000 1.027 71 Y CA -2.481 55.595 58.100 -0.040 0.000 1.219 71 Y CB 0.853 39.246 38.460 -0.111 0.000 1.110 71 Y HN 0.089 nan 8.280 nan 0.000 0.614 72 P HA -0.198 nan 4.420 nan 0.000 0.226 72 P C 1.099 178.479 177.300 0.133 0.000 1.146 72 P CA 1.350 64.519 63.100 0.116 0.000 0.773 72 P CB 0.411 32.154 31.700 0.072 0.000 0.772 73 E N -0.521 119.756 120.200 0.130 0.000 2.472 73 E HA -0.008 4.343 4.350 0.000 0.000 0.196 73 E C 1.636 178.299 176.600 0.105 0.000 1.033 73 E CA -0.024 56.443 56.400 0.113 0.000 0.886 73 E CB -0.825 28.936 29.700 0.102 0.000 0.944 73 E HN 0.127 nan 8.360 nan 0.000 0.492 74 L N 2.048 123.331 121.223 0.100 0.000 2.012 74 L HA -0.184 4.156 4.340 0.000 0.000 0.210 74 L C 2.295 179.250 176.870 0.141 0.000 1.073 74 L CA 1.911 56.767 54.840 0.027 0.000 0.748 74 L CB -0.861 41.113 42.059 -0.141 0.000 0.891 74 L HN 0.161 nan 8.230 nan 0.000 0.431 75 H N -0.929 118.305 119.070 0.274 0.000 2.290 75 H HA -0.139 4.417 4.556 0.000 0.000 0.298 75 H C 2.120 177.460 175.328 0.019 0.000 1.087 75 H CA 2.101 58.275 56.048 0.210 0.000 1.291 75 H CB -0.754 29.076 29.762 0.113 0.000 1.369 75 H HN 0.362 nan 8.280 nan 0.000 0.492 76 T N 1.868 116.507 114.554 0.143 0.000 2.746 76 T HA -0.129 4.222 4.350 0.000 0.000 0.267 76 T C 2.230 176.884 174.700 -0.077 0.000 1.039 76 T CA 1.112 63.218 62.100 0.010 0.000 1.142 76 T CB -0.478 68.404 68.868 0.023 0.000 0.866 76 T HN 0.078 nan 8.240 nan 0.000 0.444 77 L N 1.454 122.653 121.223 -0.039 0.000 1.994 77 L HA -0.043 4.297 4.340 0.000 0.000 0.208 77 L C 2.429 179.211 176.870 -0.147 0.000 1.071 77 L CA 1.649 56.431 54.840 -0.096 0.000 0.745 77 L CB -0.863 41.197 42.059 0.002 0.000 0.892 77 L HN 0.092 nan 8.230 nan 0.000 0.431 78 V N 0.263 120.143 119.914 -0.057 0.000 2.427 78 V HA -0.272 3.848 4.120 0.000 0.000 0.248 78 V C 2.520 178.498 176.094 -0.195 0.000 1.051 78 V CA 1.945 64.205 62.300 -0.066 0.000 1.048 78 V CB -1.047 30.798 31.823 0.037 0.000 0.666 78 V HN 0.620 nan 8.190 nan 0.000 0.456 79 N N 0.183 118.740 118.700 -0.238 0.000 2.166 79 N HA -0.197 4.543 4.740 0.000 0.000 0.186 79 N C 1.862 177.219 175.510 -0.255 0.000 1.019 79 N CA 1.560 54.449 53.050 -0.270 0.000 0.856 79 N CB 0.086 38.430 38.487 -0.239 0.000 0.993 79 N HN 0.622 nan 8.380 nan 0.000 0.426 80 E N 0.237 120.231 120.200 -0.343 0.000 2.106 80 E HA -0.086 4.265 4.350 0.000 0.000 0.192 80 E C 1.978 178.263 176.600 -0.524 0.000 0.984 80 E CA 0.856 56.943 56.400 -0.520 0.000 0.806 80 E CB -0.050 29.097 29.700 -0.922 0.000 0.750 80 E HN 0.391 nan 8.360 nan 0.000 0.458 81 A N 1.228 123.794 122.820 -0.422 0.000 1.873 81 A HA -0.151 4.170 4.320 0.000 0.000 0.215 81 A C 2.551 180.111 177.584 -0.040 0.000 1.186 81 A CA 1.627 53.600 52.037 -0.107 0.000 0.616 81 A CB -0.846 18.157 19.000 0.005 0.000 0.823 81 A HN 0.230 nan 8.150 nan 0.000 0.442 82 V N -2.144 117.718 119.914 -0.086 0.000 2.515 82 V HA -0.163 3.957 4.120 0.000 0.000 0.250 82 V C 1.988 178.050 176.094 -0.053 0.000 1.058 82 V CA 2.248 64.512 62.300 -0.059 0.000 1.064 82 V CB -0.855 30.913 31.823 -0.091 0.000 0.675 82 V HN 0.467 nan 8.190 nan 0.000 0.461 83 K N 0.968 121.320 120.400 -0.081 0.000 2.148 83 K HA 0.115 4.436 4.320 0.000 0.000 0.204 83 K C 2.377 178.973 176.600 -0.008 0.000 1.050 83 K CA 1.326 57.580 56.287 -0.055 0.000 0.942 83 K CB -0.415 32.038 32.500 -0.078 0.000 0.724 83 K HN 0.585 nan 8.250 nan 0.000 0.446 84 A N 1.048 123.882 122.820 0.023 0.000 1.969 84 A HA -0.088 4.233 4.320 0.000 0.000 0.218 84 A C 2.000 179.621 177.584 0.063 0.000 1.169 84 A CA 1.062 53.155 52.037 0.093 0.000 0.635 84 A CB -0.404 18.736 19.000 0.235 0.000 0.810 84 A HN 0.150 nan 8.150 nan 0.000 0.445 85 L N -0.777 120.472 121.223 0.043 0.000 2.109 85 L HA -0.108 4.232 4.340 0.000 0.000 0.207 85 L C 2.778 179.658 176.870 0.017 0.000 1.086 85 L CA 1.244 56.103 54.840 0.033 0.000 0.760 85 L CB -0.308 41.768 42.059 0.030 0.000 0.910 85 L HN 0.296 nan 8.230 nan 0.000 0.437 86 S N -0.077 115.626 115.700 0.005 0.000 2.382 86 S HA -0.154 4.316 4.470 0.000 0.000 0.228 86 S C 2.154 176.756 174.600 0.003 0.000 1.027 86 S CA 1.182 59.381 58.200 -0.002 0.000 0.991 86 S CB -0.214 62.979 63.200 -0.013 0.000 0.823 86 S HN 0.496 nan 8.310 nan 0.000 0.469 87 A N 1.245 124.072 122.820 0.011 0.000 1.969 87 A HA 0.205 4.525 4.320 0.000 0.000 0.218 87 A C 2.273 179.865 177.584 0.014 0.000 1.169 87 A CA 1.485 53.531 52.037 0.014 0.000 0.635 87 A CB -0.802 18.214 19.000 0.026 0.000 0.810 87 A HN 0.502 nan 8.150 nan 0.000 0.445 88 A N -0.238 122.594 122.820 0.019 0.000 2.014 88 A HA -0.066 4.254 4.320 0.000 0.000 0.218 88 A C 2.054 179.641 177.584 0.006 0.000 1.163 88 A CA 1.527 53.573 52.037 0.016 0.000 0.652 88 A CB -0.316 18.697 19.000 0.022 0.000 0.808 88 A HN 0.522 nan 8.150 nan 0.000 0.449 89 K N -0.227 120.174 120.400 0.003 0.000 2.057 89 K HA -0.042 4.278 4.320 0.000 0.000 0.207 89 K C 1.849 178.443 176.600 -0.010 0.000 1.049 89 K CA 1.163 57.446 56.287 -0.006 0.000 0.931 89 K CB -0.238 32.257 32.500 -0.007 0.000 0.714 89 K HN 0.409 nan 8.250 nan 0.000 0.440 90 A N 0.684 123.501 122.820 -0.006 0.000 2.259 90 A HA 0.043 4.363 4.320 0.000 0.000 0.208 90 A C 0.630 178.210 177.584 -0.005 0.000 1.201 90 A CA 0.209 52.242 52.037 -0.007 0.000 0.824 90 A CB 0.056 19.053 19.000 -0.005 0.000 0.838 90 A HN 0.143 nan 8.150 nan 0.000 0.485 91 S N -1.945 113.753 115.700 -0.003 0.000 2.595 91 S HA 0.472 4.943 4.470 0.000 0.000 0.281 91 S C 0.729 175.329 174.600 -0.000 0.000 1.117 91 S CA 0.326 58.526 58.200 -0.000 0.000 0.873 91 S CB 1.503 64.706 63.200 0.006 0.000 1.108 91 S HN 0.526 nan 8.310 nan 0.000 0.477 92 T N -0.888 113.668 114.554 0.003 0.000 3.054 92 T HA 0.249 4.599 4.350 0.000 0.000 0.255 92 T C 0.026 174.736 174.700 0.016 0.000 1.035 92 T CA -0.127 61.978 62.100 0.008 0.000 0.941 92 T CB -0.155 68.720 68.868 0.012 0.000 1.026 92 T HN 0.471 nan 8.240 nan 0.000 0.533 93 D N 2.897 123.305 120.400 0.013 0.000 2.325 93 D HA 0.253 4.893 4.640 0.000 0.000 0.251 93 D C -1.748 174.560 176.300 0.014 0.000 1.196 93 D CA -2.489 51.519 54.000 0.014 0.000 0.866 93 D CB 1.842 42.648 40.800 0.011 0.000 1.101 93 D HN 0.003 nan 8.370 nan 0.000 0.476 94 P HA -0.101 nan 4.420 nan 0.000 0.223 94 P C 0.861 178.166 177.300 0.008 0.000 1.144 94 P CA 1.011 64.120 63.100 0.014 0.000 0.783 94 P CB 0.208 31.917 31.700 0.015 0.000 0.771 95 A N -0.290 122.533 122.820 0.005 0.000 1.972 95 A HA -0.193 4.127 4.320 0.000 0.000 0.219 95 A C 2.233 179.818 177.584 0.001 0.000 1.169 95 A CA 2.355 54.392 52.037 -0.001 0.000 0.635 95 A CB -1.850 17.149 19.000 -0.001 0.000 0.810 95 A HN 0.349 nan 8.150 nan 0.000 0.446 96 T N -3.048 111.511 114.554 0.009 0.000 2.857 96 T HA 0.062 4.412 4.350 0.000 0.000 0.266 96 T C 1.905 176.618 174.700 0.021 0.000 1.048 96 T CA 1.477 63.587 62.100 0.017 0.000 1.139 96 T CB -0.799 68.081 68.868 0.019 0.000 0.874 96 T HN 0.363 nan 8.240 nan 0.000 0.455 97 G N 0.836 109.647 108.800 0.017 0.000 2.408 97 G HA2 -0.171 3.789 3.960 0.000 0.000 0.217 97 G HA3 -0.171 3.789 3.960 0.000 0.000 0.217 97 G C 1.644 176.553 174.900 0.014 0.000 1.150 97 G CA 0.881 45.993 45.100 0.020 0.000 0.776 97 G HN 0.536 nan 8.290 nan 0.000 0.542 98 Q N 0.757 120.558 119.800 0.002 0.000 2.084 98 Q HA -0.027 4.314 4.340 0.000 0.000 0.202 98 Q C 2.361 178.339 176.000 -0.037 0.000 0.978 98 Q CA 1.901 57.695 55.803 -0.014 0.000 0.844 98 Q CB -0.358 28.368 28.738 -0.019 0.000 0.898 98 Q HN 0.513 nan 8.270 nan 0.000 0.426 99 K N -0.870 119.505 120.400 -0.041 0.000 2.097 99 K HA -0.123 4.197 4.320 0.000 0.000 0.206 99 K C 1.845 178.413 176.600 -0.053 0.000 1.049 99 K CA 1.231 57.460 56.287 -0.096 0.000 0.933 99 K CB -0.289 32.184 32.500 -0.046 0.000 0.717 99 K HN 0.267 nan 8.250 nan 0.000 0.442 100 A N 1.120 123.973 122.820 0.055 0.000 1.898 100 A HA -0.102 4.218 4.320 0.000 0.000 0.216 100 A C 2.080 179.721 177.584 0.095 0.000 1.181 100 A CA 1.137 53.253 52.037 0.133 0.000 0.620 100 A CB -0.549 18.510 19.000 0.098 0.000 0.819 100 A HN 0.314 nan 8.150 nan 0.000 0.442 101 L N -0.447 120.799 121.223 0.039 0.000 2.131 101 L HA -0.195 4.145 4.340 0.000 0.000 0.210 101 L C 2.009 178.886 176.870 0.012 0.000 1.092 101 L CA 1.304 56.161 54.840 0.028 0.000 0.759 101 L CB -0.530 41.536 42.059 0.012 0.000 0.903 101 L HN 0.317 nan 8.230 nan 0.000 0.435 102 D N -0.851 119.520 120.400 -0.048 0.000 2.097 102 D HA -0.200 4.440 4.640 0.000 0.000 0.195 102 D C 2.067 178.331 176.300 -0.058 0.000 0.989 102 D CA 1.416 55.356 54.000 -0.100 0.000 0.827 102 D CB -0.211 40.458 40.800 -0.218 0.000 0.966 102 D HN 0.244 nan 8.370 nan 0.000 0.456 103 Y N 0.856 121.168 120.300 0.019 0.000 2.224 103 Y HA -0.039 4.511 4.550 0.000 0.000 0.289 103 Y C 2.412 178.328 175.900 0.027 0.000 1.146 103 Y CA 0.268 58.381 58.100 0.021 0.000 1.182 103 Y CB -0.550 37.920 38.460 0.017 0.000 0.983 103 Y HN -0.010 nan 8.280 nan 0.000 0.524 104 I N -0.701 119.976 120.570 0.178 0.000 2.286 104 I HA -0.318 3.852 4.170 0.000 0.000 0.248 104 I C 2.519 178.690 176.117 0.091 0.000 1.115 104 I CA 1.159 62.527 61.300 0.113 0.000 1.392 104 I CB -0.529 37.518 38.000 0.078 0.000 1.065 104 I HN 0.164 nan 8.210 nan 0.000 0.418 105 A N 0.015 122.881 122.820 0.077 0.000 1.933 105 A HA -0.246 4.074 4.320 0.000 0.000 0.218 105 A C 2.253 179.890 177.584 0.088 0.000 1.175 105 A CA 1.461 53.541 52.037 0.071 0.000 0.628 105 A CB -0.524 18.503 19.000 0.044 0.000 0.814 105 A HN 0.460 nan 8.150 nan 0.000 0.444 106 Q N -0.709 119.147 119.800 0.094 0.000 2.119 106 Q HA -0.073 4.267 4.340 0.000 0.000 0.201 106 Q C 1.965 178.016 176.000 0.085 0.000 0.972 106 Q CA 1.400 57.261 55.803 0.096 0.000 0.847 106 Q CB -0.250 28.564 28.738 0.128 0.000 0.903 106 Q HN 0.757 nan 8.270 nan 0.000 0.433 107 I N 0.801 121.432 120.570 0.101 0.000 2.353 107 I HA -0.240 3.930 4.170 0.000 0.000 0.248 107 I C 2.286 178.481 176.117 0.130 0.000 1.119 107 I CA 0.970 62.331 61.300 0.102 0.000 1.417 107 I CB -0.287 37.790 38.000 0.129 0.000 1.078 107 I HN 0.273 nan 8.210 nan 0.000 0.421 108 D N 1.502 121.972 120.400 0.117 0.000 2.117 108 D HA -0.263 4.378 4.640 0.000 0.000 0.197 108 D C 2.126 178.594 176.300 0.280 0.000 0.987 108 D CA 1.354 55.449 54.000 0.159 0.000 0.829 108 D CB 0.103 41.004 40.800 0.168 0.000 0.961 108 D HN 0.258 nan 8.370 nan 0.000 0.460 109 K N 0.385 120.907 120.400 0.204 0.000 2.026 109 K HA -0.136 4.185 4.320 0.000 0.000 0.208 109 K C 2.539 179.212 176.600 0.122 0.000 1.048 109 K CA 0.916 57.318 56.287 0.191 0.000 0.929 109 K CB -0.130 32.441 32.500 0.118 0.000 0.713 109 K HN 0.188 nan 8.250 nan 0.000 0.439 110 I N 0.585 121.154 120.570 -0.002 0.000 2.226 110 I HA -0.262 3.908 4.170 0.000 0.000 0.245 110 I C 2.240 178.285 176.117 -0.120 0.000 1.100 110 I CA 1.002 62.152 61.300 -0.250 0.000 1.374 110 I CB -0.304 37.390 38.000 -0.511 0.000 1.057 110 I HN 0.184 nan 8.210 nan 0.000 0.413 111 F N 1.048 120.936 119.950 -0.104 0.000 2.043 111 F HA -0.283 4.244 4.527 0.000 0.000 0.297 111 F C 2.086 177.645 175.800 -0.401 0.000 1.121 111 F CA 1.817 59.644 58.000 -0.288 0.000 1.199 111 F CB -0.624 38.026 39.000 -0.584 0.000 0.968 111 F HN -0.006 nan 8.300 nan 0.000 0.478 112 W N 0.927 122.249 121.300 0.037 0.000 2.392 112 W HA -0.085 4.575 4.660 0.000 0.000 0.279 112 W C 2.387 178.848 176.519 -0.096 0.000 1.225 112 W CA 1.219 58.528 57.345 -0.060 0.000 1.233 112 W CB -0.461 29.046 29.460 0.079 0.000 1.122 112 W HN 0.106 nan 8.180 nan 0.000 0.561 113 E N -0.458 119.807 120.200 0.108 0.000 2.077 113 E HA -0.201 4.149 4.350 0.000 0.000 0.193 113 E C 2.201 178.825 176.600 0.041 0.000 0.989 113 E CA 1.954 58.414 56.400 0.100 0.000 0.800 113 E CB -0.490 29.291 29.700 0.134 0.000 0.746 113 E HN 0.286 nan 8.360 nan 0.000 0.452 114 T N -0.569 113.934 114.554 -0.086 0.000 3.007 114 T HA -0.023 4.327 4.350 0.000 0.000 0.270 114 T C 1.607 176.235 174.700 -0.121 0.000 1.107 114 T CA 0.531 62.567 62.100 -0.106 0.000 1.118 114 T CB 0.076 68.728 68.868 -0.360 0.000 0.889 114 T HN -0.101 nan 8.240 nan 0.000 0.506 115 K N 1.027 121.303 120.400 -0.207 0.000 2.365 115 K HA 0.177 4.498 4.320 0.000 0.000 0.197 115 K C 2.080 178.694 176.600 0.023 0.000 1.042 115 K CA 0.423 56.630 56.287 -0.134 0.000 0.987 115 K CB 0.050 32.439 32.500 -0.185 0.000 0.779 115 K HN 0.465 nan 8.250 nan 0.000 0.484 116 K N 0.940 121.371 120.400 0.051 0.000 2.044 116 K HA 0.057 4.378 4.320 0.000 0.000 0.204 116 K C 1.243 177.877 176.600 0.056 0.000 1.049 116 K CA 0.415 56.744 56.287 0.070 0.000 0.945 116 K CB -0.108 32.441 32.500 0.081 0.000 0.724 116 K HN 0.037 nan 8.250 nan 0.000 0.440 117 A N 0.000 122.855 122.820 0.058 0.000 2.254 117 A HA 0.000 4.320 4.320 0.000 0.000 0.244 117 A CA 0.000 52.069 52.037 0.054 0.000 0.836 117 A CB 0.000 19.044 19.000 0.073 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486