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_B 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 0.000 175.261 175.328 -0.112 0.000 0.993 1 H CA 0.000 55.774 56.048 -0.457 0.000 1.023 1 H CB 0.000 29.600 29.762 -0.269 0.000 1.292 2 C N -0.114 118.957 119.300 -0.382 0.000 2.791 2 C HA 0.333 4.792 4.460 -0.001 0.000 0.270 2 C C 0.900 175.850 174.990 -0.066 0.000 1.257 2 C CA 0.470 59.372 59.018 -0.192 0.000 1.699 2 C CB -0.112 27.454 27.740 -0.290 0.000 1.904 2 C HN 0.546 nan 8.230 nan 0.000 0.603 3 D N -0.699 119.679 120.400 -0.037 0.000 3.090 3 D HA -0.162 4.477 4.640 -0.001 0.000 0.215 3 D C 0.592 176.893 176.300 0.002 0.000 1.140 3 D CA 0.919 54.934 54.000 0.024 0.000 0.937 3 D CB -1.377 39.453 40.800 0.051 0.000 1.108 3 D HN 0.527 nan 8.370 nan 0.000 0.420 4 L N 0.675 121.877 121.223 -0.035 0.000 2.027 4 L HA 0.168 4.508 4.340 -0.001 0.000 0.206 4 L C -1.059 175.809 176.870 -0.004 0.000 1.074 4 L CA 1.393 56.217 54.840 -0.026 0.000 0.745 4 L CB -1.173 40.856 42.059 -0.050 0.000 0.898 4 L HN 0.153 nan 8.230 nan 0.000 0.433 5 P HA 0.143 nan 4.420 nan 0.000 0.281 5 P C 0.390 177.668 177.300 -0.037 0.000 1.249 5 P CA -0.102 63.000 63.100 0.003 0.000 0.810 5 P CB 1.313 33.057 31.700 0.073 0.000 1.008 6 C N -1.731 117.501 119.300 -0.113 0.000 2.865 6 C HA 0.538 4.998 4.460 -0.001 0.000 0.280 6 C C 1.612 176.555 174.990 -0.079 0.000 1.255 6 C CA 0.444 59.388 59.018 -0.124 0.000 1.705 6 C CB -1.084 26.523 27.740 -0.221 0.000 2.080 6 C HN 0.804 nan 8.230 nan 0.000 0.591 7 G N 0.822 109.590 108.800 -0.053 0.000 2.179 7 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.260 7 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.260 7 G C -0.093 174.852 174.900 0.075 0.000 0.977 7 G CA 0.357 45.514 45.100 0.095 0.000 0.641 7 G HN 0.889 nan 8.290 nan 0.000 0.533 8 V N 0.927 120.757 119.914 -0.139 0.000 2.347 8 V HA 0.723 4.843 4.120 -0.001 0.000 0.280 8 V C -0.307 175.700 176.094 -0.145 0.000 1.021 8 V CA -0.564 61.713 62.300 -0.039 0.000 0.847 8 V CB 0.701 32.529 31.823 0.008 0.000 0.990 8 V HN 0.280 nan 8.190 nan 0.000 0.444 9 Y N 2.229 122.561 120.300 0.054 0.000 2.562 9 Y HA 0.709 5.258 4.550 -0.001 0.000 0.345 9 Y C -0.363 175.328 175.900 -0.348 0.000 1.045 9 Y CA -1.048 56.971 58.100 -0.135 0.000 1.028 9 Y CB 2.390 40.712 38.460 -0.230 0.000 1.297 9 Y HN 0.519 nan 8.280 nan 0.000 0.463 10 D N 1.647 121.788 120.400 -0.433 0.000 2.688 10 D HA 0.241 4.881 4.640 -0.001 0.000 0.210 10 D C -2.571 173.358 176.300 -0.618 0.000 1.333 10 D CA -1.675 51.978 54.000 -0.578 0.000 0.920 10 D CB 2.627 43.308 40.800 -0.198 0.000 1.554 10 D HN 0.123 nan 8.370 nan 0.000 0.579 11 P HA -0.015 nan 4.420 nan 0.000 0.226 11 P C 1.039 178.188 177.300 -0.251 0.000 1.146 11 P CA 0.828 63.634 63.100 -0.489 0.000 0.773 11 P CB 0.308 31.731 31.700 -0.462 0.000 0.772 12 A N -0.281 122.422 122.820 -0.196 0.000 1.978 12 A HA -0.267 4.053 4.320 -0.001 0.000 0.220 12 A C 2.189 179.671 177.584 -0.171 0.000 1.170 12 A CA 1.445 53.415 52.037 -0.112 0.000 0.636 12 A CB -0.966 18.000 19.000 -0.055 0.000 0.810 12 A HN 0.231 nan 8.150 nan 0.000 0.448 13 Q N -0.653 118.963 119.800 -0.307 0.000 2.050 13 Q HA -0.142 4.198 4.340 -0.001 0.000 0.202 13 Q C 2.493 178.304 176.000 -0.315 0.000 0.980 13 Q CA 1.502 57.020 55.803 -0.475 0.000 0.840 13 Q CB -0.398 27.770 28.738 -0.949 0.000 0.898 13 Q HN 0.689 nan 8.270 nan 0.000 0.424 14 A N 1.305 124.006 122.820 -0.197 0.000 1.902 14 A HA -0.221 4.099 4.320 -0.001 0.000 0.217 14 A C 2.055 179.655 177.584 0.026 0.000 1.181 14 A CA 1.560 53.620 52.037 0.039 0.000 0.623 14 A CB -0.537 18.487 19.000 0.040 0.000 0.818 14 A HN 0.246 nan 8.150 nan 0.000 0.443 15 R N -0.205 120.282 120.500 -0.021 0.000 2.073 15 R HA -0.097 4.243 4.340 -0.001 0.000 0.234 15 R C 1.929 178.233 176.300 0.007 0.000 1.134 15 R CA 1.858 57.959 56.100 0.001 0.000 0.952 15 R CB -0.441 29.857 30.300 -0.004 0.000 0.850 15 R HN 0.542 nan 8.270 nan 0.000 0.433 16 I N 1.012 121.576 120.570 -0.010 0.000 2.264 16 I HA -0.253 3.917 4.170 -0.001 0.000 0.248 16 I C 2.140 178.272 176.117 0.024 0.000 1.111 16 I CA 1.160 62.460 61.300 0.000 0.000 1.382 16 I CB -0.269 37.720 38.000 -0.018 0.000 1.060 16 I HN 0.223 nan 8.210 nan 0.000 0.418 17 E N 0.962 121.191 120.200 0.048 0.000 2.072 17 E HA -0.129 4.220 4.350 -0.001 0.000 0.190 17 E C 2.378 179.008 176.600 0.051 0.000 0.982 17 E CA 1.373 57.813 56.400 0.067 0.000 0.803 17 E CB -0.348 29.425 29.700 0.122 0.000 0.755 17 E HN 0.482 nan 8.360 nan 0.000 0.453 18 A N 1.408 124.259 122.820 0.051 0.000 1.972 18 A HA -0.199 4.120 4.320 -0.001 0.000 0.219 18 A C 2.012 179.616 177.584 0.033 0.000 1.169 18 A CA 1.423 53.486 52.037 0.043 0.000 0.635 18 A CB -0.409 18.620 19.000 0.048 0.000 0.810 18 A HN 0.207 nan 8.150 nan 0.000 0.446 19 E N -0.338 119.879 120.200 0.029 0.000 2.106 19 E HA -0.098 4.251 4.350 -0.001 0.000 0.192 19 E C 2.228 178.843 176.600 0.025 0.000 0.984 19 E CA 1.144 57.558 56.400 0.024 0.000 0.806 19 E CB -0.107 29.605 29.700 0.019 0.000 0.750 19 E HN 0.570 nan 8.360 nan 0.000 0.458 20 S N 0.312 116.028 115.700 0.026 0.000 2.368 20 S HA -0.122 4.347 4.470 -0.001 0.000 0.224 20 S C 2.176 176.790 174.600 0.023 0.000 1.029 20 S CA 0.710 58.925 58.200 0.025 0.000 0.988 20 S CB -0.084 63.130 63.200 0.025 0.000 0.838 20 S HN 0.060 nan 8.310 nan 0.000 0.462 21 V N 1.989 121.916 119.914 0.022 0.000 2.255 21 V HA -0.239 3.880 4.120 -0.001 0.000 0.247 21 V C 2.412 178.518 176.094 0.020 0.000 1.051 21 V CA 2.018 64.329 62.300 0.018 0.000 1.018 21 V CB -0.531 31.305 31.823 0.021 0.000 0.641 21 V HN 0.446 nan 8.190 nan 0.000 0.445 22 K N 0.000 120.414 120.400 0.023 0.000 2.057 22 K HA -0.163 4.157 4.320 -0.001 0.000 0.207 22 K C 2.200 178.817 176.600 0.028 0.000 1.049 22 K CA 1.486 57.787 56.287 0.024 0.000 0.931 22 K CB -0.349 32.164 32.500 0.022 0.000 0.714 22 K HN 0.424 nan 8.250 nan 0.000 0.440 23 A N 1.260 124.099 122.820 0.030 0.000 1.908 23 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 23 A C 2.056 179.672 177.584 0.053 0.000 1.181 23 A CA 1.516 53.576 52.037 0.039 0.000 0.627 23 A CB -0.559 18.463 19.000 0.037 0.000 0.818 23 A HN 0.357 nan 8.150 nan 0.000 0.445 24 I N -0.724 119.872 120.570 0.043 0.000 2.315 24 I HA -0.294 3.875 4.170 -0.001 0.000 0.248 24 I C 2.755 178.901 176.117 0.048 0.000 1.117 24 I CA 1.374 62.699 61.300 0.042 0.000 1.404 24 I CB -0.415 37.583 38.000 -0.003 0.000 1.071 24 I HN 0.433 nan 8.210 nan 0.000 0.419 25 Q N 0.565 120.385 119.800 0.034 0.000 2.084 25 Q HA -0.230 4.110 4.340 -0.001 0.000 0.202 25 Q C 2.083 178.117 176.000 0.056 0.000 0.978 25 Q CA 1.521 57.345 55.803 0.036 0.000 0.844 25 Q CB -0.102 28.651 28.738 0.025 0.000 0.898 25 Q HN 0.557 nan 8.270 nan 0.000 0.426 26 E N 0.735 120.968 120.200 0.056 0.000 2.106 26 E HA -0.161 4.189 4.350 -0.001 0.000 0.192 26 E C 1.869 178.520 176.600 0.084 0.000 0.984 26 E CA 0.802 57.236 56.400 0.056 0.000 0.806 26 E CB 0.002 29.727 29.700 0.043 0.000 0.750 26 E HN 0.262 nan 8.360 nan 0.000 0.458 27 K N 0.342 120.817 120.400 0.126 0.000 2.148 27 K HA -0.044 4.275 4.320 -0.001 0.000 0.204 27 K C 2.145 178.929 176.600 0.307 0.000 1.050 27 K CA 1.017 57.424 56.287 0.199 0.000 0.942 27 K CB -0.047 32.641 32.500 0.314 0.000 0.724 27 K HN 0.118 nan 8.250 nan 0.000 0.446 28 M N 0.211 119.979 119.600 0.281 0.000 2.175 28 M HA -0.110 4.370 4.480 -0.001 0.000 0.264 28 M C 2.276 178.679 176.300 0.171 0.000 1.063 28 M CA 1.384 56.849 55.300 0.276 0.000 1.119 28 M CB -0.242 32.423 32.600 0.107 0.000 1.377 28 M HN 0.143 nan 8.290 nan 0.000 0.415 29 A N -0.010 122.874 122.820 0.107 0.000 2.172 29 A HA 0.118 4.438 4.320 -0.001 0.000 0.216 29 A C 2.104 179.719 177.584 0.052 0.000 1.154 29 A CA 1.632 53.709 52.037 0.065 0.000 0.701 29 A CB -0.572 18.455 19.000 0.045 0.000 0.789 29 A HN 0.505 nan 8.150 nan 0.000 0.465 30 A N -1.286 121.567 122.820 0.055 0.000 2.343 30 A HA 0.299 4.618 4.320 -0.001 0.000 0.223 30 A C 0.533 178.098 177.584 -0.030 0.000 1.214 30 A CA 0.270 52.312 52.037 0.007 0.000 0.900 30 A CB 0.065 19.058 19.000 -0.011 0.000 0.942 30 A HN 0.385 nan 8.150 nan 0.000 0.507 31 N N 0.680 119.377 118.700 -0.005 0.000 2.500 31 N HA 0.184 4.924 4.740 -0.001 0.000 0.291 31 N C -1.309 174.260 175.510 0.099 0.000 1.092 31 N CA -0.247 52.763 53.050 -0.068 0.000 0.890 31 N CB 1.664 39.893 38.487 -0.431 0.000 1.466 31 N HN 0.150 nan 8.380 nan 0.000 0.507 32 D N 1.320 121.761 120.400 0.068 0.000 2.388 32 D HA 0.047 4.687 4.640 -0.001 0.000 0.221 32 D C -0.241 176.119 176.300 0.100 0.000 1.133 32 D CA -0.313 53.744 54.000 0.094 0.000 0.831 32 D CB -0.300 40.532 40.800 0.053 0.000 0.962 32 D HN 0.568 nan 8.370 nan 0.000 0.502 33 D N 0.206 120.680 120.400 0.124 0.000 2.455 33 D HA -0.059 4.581 4.640 -0.001 0.000 0.241 33 D C 1.396 177.790 176.300 0.157 0.000 1.138 33 D CA -0.495 53.586 54.000 0.136 0.000 0.877 33 D CB 0.834 41.720 40.800 0.142 0.000 1.187 33 D HN -0.046 nan 8.370 nan 0.000 0.451 34 L N 4.396 125.676 121.223 0.095 0.000 2.012 34 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 34 L C 1.572 178.388 176.870 -0.089 0.000 1.073 34 L CA 2.045 56.866 54.840 -0.030 0.000 0.748 34 L CB -0.931 41.044 42.059 -0.140 0.000 0.891 34 L HN 0.668 nan 8.230 nan 0.000 0.431 35 H N -2.113 117.000 119.070 0.072 0.000 2.389 35 H HA -0.137 4.419 4.556 -0.001 0.000 0.299 35 H C 1.757 177.131 175.328 0.077 0.000 1.081 35 H CA 2.016 58.101 56.048 0.061 0.000 1.345 35 H CB -0.406 29.393 29.762 0.061 0.000 1.393 35 H HN 0.431 nan 8.280 nan 0.000 0.520 36 F N 1.598 121.610 119.950 0.103 0.000 2.146 36 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 36 F C 2.087 177.903 175.800 0.026 0.000 1.096 36 F CA 1.153 59.187 58.000 0.056 0.000 1.275 36 F CB -0.035 38.991 39.000 0.043 0.000 1.008 36 F HN 0.039 nan 8.300 nan 0.000 0.480 37 Q N 0.543 120.340 119.800 -0.005 0.000 2.124 37 Q HA -0.162 4.178 4.340 -0.001 0.000 0.202 37 Q C 2.477 178.383 176.000 -0.157 0.000 0.977 37 Q CA 1.923 57.664 55.803 -0.103 0.000 0.850 37 Q CB -0.481 28.257 28.738 -0.001 0.000 0.901 37 Q HN 0.530 nan 8.270 nan 0.000 0.429 38 I N 0.199 120.697 120.570 -0.120 0.000 2.163 38 I HA -0.269 3.901 4.170 -0.001 0.000 0.240 38 I C 2.518 178.561 176.117 -0.124 0.000 1.081 38 I CA 1.049 62.284 61.300 -0.108 0.000 1.353 38 I CB -0.261 37.684 38.000 -0.092 0.000 1.054 38 I HN 0.123 nan 8.210 nan 0.000 0.407 39 R N 0.915 121.335 120.500 -0.133 0.000 2.091 39 R HA -0.165 4.175 4.340 -0.001 0.000 0.238 39 R C 2.449 178.613 176.300 -0.227 0.000 1.136 39 R CA 1.599 57.614 56.100 -0.142 0.000 0.959 39 R CB -0.620 29.619 30.300 -0.103 0.000 0.856 39 R HN 0.387 nan 8.270 nan 0.000 0.437 40 A N 0.564 123.132 122.820 -0.418 0.000 1.902 40 A HA -0.160 4.159 4.320 -0.001 0.000 0.217 40 A C 2.197 179.652 177.584 -0.214 0.000 1.181 40 A CA 1.984 53.771 52.037 -0.417 0.000 0.623 40 A CB -0.787 17.808 19.000 -0.674 0.000 0.818 40 A HN 0.299 nan 8.150 nan 0.000 0.443 41 T N -0.463 113.986 114.554 -0.175 0.000 2.737 41 T HA -0.104 4.245 4.350 -0.001 0.000 0.265 41 T C 1.886 176.538 174.700 -0.080 0.000 1.038 41 T CA 1.495 63.532 62.100 -0.105 0.000 1.144 41 T CB -0.436 68.380 68.868 -0.086 0.000 0.866 41 T HN 0.147 nan 8.240 nan 0.000 0.434 42 V N 1.423 121.288 119.914 -0.082 0.000 2.295 42 V HA -0.138 3.982 4.120 -0.001 0.000 0.246 42 V C 2.385 178.447 176.094 -0.053 0.000 1.049 42 V CA 1.565 63.829 62.300 -0.059 0.000 1.024 42 V CB -0.547 31.245 31.823 -0.052 0.000 0.648 42 V HN 0.485 nan 8.190 nan 0.000 0.447 43 I N -0.221 120.310 120.570 -0.065 0.000 2.353 43 I HA -0.222 3.947 4.170 -0.001 0.000 0.248 43 I C 2.521 178.614 176.117 -0.040 0.000 1.119 43 I CA 1.622 62.892 61.300 -0.049 0.000 1.417 43 I CB -0.403 37.564 38.000 -0.055 0.000 1.078 43 I HN 0.287 nan 8.210 nan 0.000 0.421 44 K N 1.280 121.649 120.400 -0.051 0.000 2.097 44 K HA -0.256 4.064 4.320 -0.001 0.000 0.206 44 K C 2.016 178.602 176.600 -0.024 0.000 1.049 44 K CA 1.620 57.887 56.287 -0.033 0.000 0.933 44 K CB 0.040 32.517 32.500 -0.040 0.000 0.717 44 K HN 0.085 nan 8.250 nan 0.000 0.442 45 E N 0.810 120.992 120.200 -0.030 0.000 2.077 45 E HA -0.195 4.155 4.350 -0.001 0.000 0.193 45 E C 1.961 178.548 176.600 -0.020 0.000 0.989 45 E CA 1.716 58.102 56.400 -0.024 0.000 0.800 45 E CB 0.076 29.760 29.700 -0.028 0.000 0.746 45 E HN 0.419 nan 8.360 nan 0.000 0.452 46 Q N -0.536 119.251 119.800 -0.023 0.000 2.079 46 Q HA -0.101 4.239 4.340 -0.001 0.000 0.200 46 Q C 2.141 178.132 176.000 -0.014 0.000 0.974 46 Q CA 1.118 56.909 55.803 -0.021 0.000 0.840 46 Q CB -0.061 28.664 28.738 -0.021 0.000 0.898 46 Q HN 0.080 nan 8.270 nan 0.000 0.430 47 R N 0.695 121.192 120.500 -0.005 0.000 2.092 47 R HA 0.002 4.342 4.340 -0.001 0.000 0.231 47 R C 2.099 178.409 176.300 0.016 0.000 1.119 47 R CA 1.311 57.417 56.100 0.010 0.000 0.970 47 R CB -1.183 29.127 30.300 0.015 0.000 0.864 47 R HN 0.288 nan 8.270 nan 0.000 0.440 48 A N 1.255 124.080 122.820 0.008 0.000 1.933 48 A HA -0.183 4.137 4.320 -0.001 0.000 0.218 48 A C 2.173 179.762 177.584 0.008 0.000 1.175 48 A CA 1.668 53.713 52.037 0.012 0.000 0.628 48 A CB -0.299 18.704 19.000 0.006 0.000 0.814 48 A HN 0.307 nan 8.150 nan 0.000 0.444 49 E N 0.290 120.487 120.200 -0.005 0.000 2.072 49 E HA -0.097 4.252 4.350 -0.001 0.000 0.191 49 E C 1.782 178.371 176.600 -0.018 0.000 0.985 49 E CA 1.164 57.557 56.400 -0.011 0.000 0.801 49 E CB -0.427 29.259 29.700 -0.023 0.000 0.750 49 E HN 0.586 nan 8.360 nan 0.000 0.452 50 L N -0.048 121.153 121.223 -0.036 0.000 2.046 50 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 50 L C 2.534 179.345 176.870 -0.097 0.000 1.077 50 L CA 1.105 55.884 54.840 -0.102 0.000 0.747 50 L CB -0.604 41.421 42.059 -0.057 0.000 0.896 50 L HN 0.225 nan 8.230 nan 0.000 0.432 51 A N 0.164 123.006 122.820 0.037 0.000 1.902 51 A HA -0.230 4.089 4.320 -0.001 0.000 0.217 51 A C 2.332 179.956 177.584 0.067 0.000 1.181 51 A CA 1.745 53.845 52.037 0.106 0.000 0.623 51 A CB -0.347 18.703 19.000 0.083 0.000 0.818 51 A HN 0.325 nan 8.150 nan 0.000 0.443 52 K N -1.510 118.910 120.400 0.033 0.000 2.057 52 K HA -0.195 4.124 4.320 -0.001 0.000 0.207 52 K C 2.107 178.727 176.600 0.034 0.000 1.049 52 K CA 1.645 57.948 56.287 0.026 0.000 0.931 52 K CB -0.361 32.147 32.500 0.014 0.000 0.714 52 K HN 0.728 nan 8.250 nan 0.000 0.440 53 H N 0.758 119.780 119.070 -0.080 0.000 2.319 53 H HA -0.145 4.411 4.556 -0.001 0.000 0.299 53 H C 1.996 177.303 175.328 -0.035 0.000 1.092 53 H CA 1.903 57.895 56.048 -0.092 0.000 1.302 53 H CB -0.030 29.611 29.762 -0.202 0.000 1.373 53 H HN 0.266 nan 8.280 nan 0.000 0.497 54 H N -0.017 119.025 119.070 -0.046 0.000 2.353 54 H HA -0.099 4.457 4.556 -0.000 0.000 0.300 54 H C 2.630 177.915 175.328 -0.072 0.000 1.090 54 H CA 1.516 57.504 56.048 -0.100 0.000 1.327 54 H CB -0.381 29.356 29.762 -0.042 0.000 1.383 54 H HN 0.371 nan 8.280 nan 0.000 0.508 55 L N 0.397 121.679 121.223 0.098 0.000 2.093 55 L HA -0.159 4.180 4.340 -0.001 0.000 0.208 55 L C 2.146 179.103 176.870 0.145 0.000 1.085 55 L CA 1.032 55.931 54.840 0.099 0.000 0.755 55 L CB -0.294 41.808 42.059 0.072 0.000 0.904 55 L HN 0.110 nan 8.230 nan 0.000 0.435 56 D N -0.175 120.277 120.400 0.087 0.000 2.123 56 D HA -0.160 4.480 4.640 -0.001 0.000 0.196 56 D C 2.311 178.753 176.300 0.237 0.000 0.992 56 D CA 1.068 55.168 54.000 0.166 0.000 0.833 56 D CB -0.190 40.659 40.800 0.081 0.000 0.954 56 D HN 0.071 nan 8.370 nan 0.000 0.455 57 V N 0.844 120.794 119.914 0.059 0.000 2.358 57 V HA -0.196 3.924 4.120 -0.001 0.000 0.246 57 V C 2.607 178.815 176.094 0.191 0.000 1.047 57 V CA 1.029 63.390 62.300 0.102 0.000 1.035 57 V CB -0.384 31.454 31.823 0.024 0.000 0.658 57 V HN 0.213 nan 8.190 nan 0.000 0.452 58 L N -1.552 119.764 121.223 0.156 0.000 2.017 58 L HA -0.228 4.111 4.340 -0.001 0.000 0.208 58 L C 2.321 179.340 176.870 0.248 0.000 1.073 58 L CA 2.320 57.193 54.840 0.055 0.000 0.745 58 L CB -0.556 41.506 42.059 0.004 0.000 0.894 58 L HN 0.552 nan 8.230 nan 0.000 0.432 59 W N 0.920 122.388 121.300 0.281 0.000 2.379 59 W HA -0.235 4.425 4.660 -0.001 0.000 0.307 59 W C 2.937 179.690 176.519 0.390 0.000 1.200 59 W CA 1.901 59.517 57.345 0.451 0.000 1.297 59 W CB -0.203 29.447 29.460 0.317 0.000 1.140 59 W HN 0.227 nan 8.180 nan 0.000 0.507 60 S N -0.968 114.879 115.700 0.244 0.000 2.406 60 S HA -0.087 4.383 4.470 -0.001 0.000 0.224 60 S C 1.280 175.876 174.600 -0.007 0.000 1.030 60 S CA 1.449 59.627 58.200 -0.037 0.000 0.958 60 S CB -0.383 62.919 63.200 0.169 0.000 0.811 60 S HN 0.195 nan 8.310 nan 0.000 0.489 61 D N -0.308 120.140 120.400 0.080 0.000 2.566 61 D HA 0.162 4.802 4.640 -0.001 0.000 0.253 61 D C 1.603 177.871 176.300 -0.053 0.000 0.992 61 D CA 0.701 54.755 54.000 0.090 0.000 0.940 61 D CB -0.688 40.271 40.800 0.265 0.000 1.095 61 D HN 0.426 nan 8.370 nan 0.000 0.480 62 Y N 1.067 121.108 120.300 -0.432 0.000 2.130 62 Y HA 0.033 4.582 4.550 -0.001 0.000 0.287 62 Y C 0.212 175.805 175.900 -0.511 0.000 1.124 62 Y CA 0.635 58.208 58.100 -0.877 0.000 1.118 62 Y CB -0.356 37.242 38.460 -1.437 0.000 0.994 62 Y HN -0.268 nan 8.280 nan 0.000 0.497 63 F N 3.263 122.989 119.950 -0.374 0.000 2.543 63 F HA 0.173 4.699 4.527 -0.001 0.000 0.375 63 F C 0.414 176.035 175.800 -0.299 0.000 1.075 63 F CA -0.206 57.520 58.000 -0.457 0.000 1.225 63 F CB 0.169 38.821 39.000 -0.581 0.000 1.099 63 F HN -0.065 nan 8.300 nan 0.000 0.561 64 K N 4.896 125.290 120.400 -0.010 0.000 2.258 64 K HA 0.375 4.694 4.320 -0.001 0.000 0.236 64 K C -1.808 174.736 176.600 -0.095 0.000 1.008 64 K CA -1.987 54.218 56.287 -0.136 0.000 0.869 64 K CB 0.650 32.956 32.500 -0.323 0.000 1.171 64 K HN 0.080 nan 8.250 nan 0.000 0.447 65 P HA -0.136 nan 4.420 nan 0.000 0.216 65 P C -1.520 175.783 177.300 0.006 0.000 1.157 65 P CA 1.841 65.018 63.100 0.128 0.000 0.880 65 P CB -0.593 31.136 31.700 0.048 0.000 0.791 66 P HA -0.186 nan 4.420 nan 0.000 0.216 66 P C 1.141 178.356 177.300 -0.141 0.000 1.150 66 P CA 1.587 64.578 63.100 -0.181 0.000 0.843 66 P CB -0.547 30.982 31.700 -0.285 0.000 0.787 67 H N -2.734 116.258 119.070 -0.129 0.000 2.389 67 H HA -0.068 4.488 4.556 -0.001 0.000 0.299 67 H C 1.554 176.767 175.328 -0.191 0.000 1.081 67 H CA 0.808 56.759 56.048 -0.162 0.000 1.345 67 H CB -0.623 28.948 29.762 -0.319 0.000 1.393 67 H HN 0.115 nan 8.280 nan 0.000 0.520 68 F N 1.087 121.059 119.950 0.037 0.000 2.325 68 F HA -0.063 4.464 4.527 -0.001 0.000 0.299 68 F C 2.117 177.920 175.800 0.005 0.000 1.090 68 F CA 0.918 58.878 58.000 -0.067 0.000 1.392 68 F CB -0.171 38.730 39.000 -0.164 0.000 1.053 68 F HN 0.191 nan 8.300 nan 0.000 0.521 69 E N -0.527 119.766 120.200 0.154 0.000 2.107 69 E HA -0.110 4.239 4.350 -0.001 0.000 0.191 69 E C 2.233 178.839 176.600 0.010 0.000 0.982 69 E CA 1.299 57.745 56.400 0.078 0.000 0.809 69 E CB -0.222 29.502 29.700 0.040 0.000 0.756 69 E HN 0.190 nan 8.360 nan 0.000 0.459 70 S N -0.137 115.547 115.700 -0.027 0.000 2.428 70 S HA -0.041 4.428 4.470 -0.001 0.000 0.230 70 S C -0.037 174.307 174.600 -0.428 0.000 1.014 70 S CA 0.736 58.804 58.200 -0.219 0.000 0.957 70 S CB 0.061 63.114 63.200 -0.244 0.000 0.784 70 S HN 0.221 nan 8.310 nan 0.000 0.499 71 Y N 0.574 120.862 120.300 -0.021 0.000 2.787 71 Y HA 0.359 4.908 4.550 -0.001 0.000 0.352 71 Y C -2.293 173.615 175.900 0.013 0.000 1.027 71 Y CA -2.453 55.630 58.100 -0.029 0.000 1.219 71 Y CB 0.892 39.290 38.460 -0.104 0.000 1.110 71 Y HN 0.070 nan 8.280 nan 0.000 0.614 72 P HA -0.194 nan 4.420 nan 0.000 0.223 72 P C 1.109 178.499 177.300 0.150 0.000 1.144 72 P CA 1.366 64.546 63.100 0.133 0.000 0.783 72 P CB 0.428 32.178 31.700 0.083 0.000 0.771 73 E N -0.501 119.784 120.200 0.141 0.000 2.474 73 E HA -0.006 4.344 4.350 -0.001 0.000 0.195 73 E C 1.601 178.272 176.600 0.118 0.000 1.039 73 E CA -0.025 56.449 56.400 0.124 0.000 0.881 73 E CB -0.788 28.977 29.700 0.108 0.000 0.970 73 E HN 0.135 nan 8.360 nan 0.000 0.486 74 L N 1.819 123.112 121.223 0.116 0.000 2.017 74 L HA -0.149 4.191 4.340 -0.001 0.000 0.208 74 L C 2.292 179.251 176.870 0.148 0.000 1.073 74 L CA 1.832 56.693 54.840 0.035 0.000 0.745 74 L CB -0.804 41.165 42.059 -0.149 0.000 0.894 74 L HN 0.148 nan 8.230 nan 0.000 0.432 75 H N -0.841 118.399 119.070 0.283 0.000 2.265 75 H HA -0.156 4.399 4.556 -0.001 0.000 0.295 75 H C 2.098 177.445 175.328 0.031 0.000 1.084 75 H CA 2.180 58.362 56.048 0.223 0.000 1.261 75 H CB -0.737 29.092 29.762 0.113 0.000 1.360 75 H HN 0.349 nan 8.280 nan 0.000 0.487 76 T N 1.835 116.480 114.554 0.153 0.000 2.788 76 T HA -0.122 4.227 4.350 -0.001 0.000 0.268 76 T C 2.221 176.888 174.700 -0.054 0.000 1.044 76 T CA 1.055 63.168 62.100 0.021 0.000 1.139 76 T CB -0.449 68.439 68.868 0.033 0.000 0.867 76 T HN 0.084 nan 8.240 nan 0.000 0.454 77 L N 1.419 122.632 121.223 -0.015 0.000 2.017 77 L HA -0.034 4.306 4.340 -0.001 0.000 0.208 77 L C 2.391 179.176 176.870 -0.141 0.000 1.073 77 L CA 1.648 56.447 54.840 -0.068 0.000 0.745 77 L CB -0.810 41.260 42.059 0.019 0.000 0.894 77 L HN 0.084 nan 8.230 nan 0.000 0.432 78 V N 0.297 120.176 119.914 -0.059 0.000 2.427 78 V HA -0.263 3.856 4.120 -0.001 0.000 0.248 78 V C 2.525 178.496 176.094 -0.204 0.000 1.051 78 V CA 1.912 64.168 62.300 -0.073 0.000 1.048 78 V CB -1.068 30.787 31.823 0.053 0.000 0.666 78 V HN 0.626 nan 8.190 nan 0.000 0.456 79 N N 0.294 118.846 118.700 -0.247 0.000 2.120 79 N HA -0.212 4.527 4.740 -0.001 0.000 0.188 79 N C 1.865 177.217 175.510 -0.264 0.000 1.024 79 N CA 1.706 54.587 53.050 -0.281 0.000 0.852 79 N CB 0.052 38.390 38.487 -0.249 0.000 1.003 79 N HN 0.617 nan 8.380 nan 0.000 0.424 80 E N 0.298 120.298 120.200 -0.332 0.000 2.106 80 E HA -0.110 4.239 4.350 -0.001 0.000 0.192 80 E C 2.006 178.245 176.600 -0.601 0.000 0.984 80 E CA 0.836 56.946 56.400 -0.483 0.000 0.806 80 E CB -0.076 29.210 29.700 -0.690 0.000 0.750 80 E HN 0.412 nan 8.360 nan 0.000 0.458 81 A N 1.375 123.859 122.820 -0.560 0.000 1.877 81 A HA -0.169 4.151 4.320 -0.001 0.000 0.216 81 A C 2.584 180.104 177.584 -0.107 0.000 1.186 81 A CA 1.805 53.680 52.037 -0.269 0.000 0.620 81 A CB -0.934 18.009 19.000 -0.096 0.000 0.822 81 A HN 0.229 nan 8.150 nan 0.000 0.443 82 V N -2.120 117.720 119.914 -0.124 0.000 2.515 82 V HA -0.182 3.937 4.120 -0.001 0.000 0.250 82 V C 2.008 178.058 176.094 -0.072 0.000 1.058 82 V CA 2.266 64.518 62.300 -0.080 0.000 1.064 82 V CB -0.904 30.857 31.823 -0.102 0.000 0.675 82 V HN 0.476 nan 8.190 nan 0.000 0.461 83 K N 0.997 121.334 120.400 -0.105 0.000 2.148 83 K HA 0.086 4.406 4.320 -0.001 0.000 0.204 83 K C 2.379 178.963 176.600 -0.027 0.000 1.050 83 K CA 1.363 57.606 56.287 -0.073 0.000 0.942 83 K CB -0.424 32.021 32.500 -0.093 0.000 0.724 83 K HN 0.591 nan 8.250 nan 0.000 0.446 84 A N 1.047 123.862 122.820 -0.008 0.000 1.969 84 A HA -0.085 4.235 4.320 -0.001 0.000 0.218 84 A C 2.011 179.627 177.584 0.053 0.000 1.169 84 A CA 1.046 53.127 52.037 0.074 0.000 0.635 84 A CB -0.412 18.716 19.000 0.213 0.000 0.810 84 A HN 0.149 nan 8.150 nan 0.000 0.445 85 L N -0.621 120.621 121.223 0.031 0.000 2.093 85 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 85 L C 2.774 179.651 176.870 0.011 0.000 1.085 85 L CA 1.248 56.103 54.840 0.025 0.000 0.755 85 L CB -0.274 41.798 42.059 0.021 0.000 0.904 85 L HN 0.300 nan 8.230 nan 0.000 0.435 86 S N -0.149 115.550 115.700 -0.001 0.000 2.382 86 S HA -0.147 4.323 4.470 -0.001 0.000 0.228 86 S C 2.164 176.763 174.600 -0.000 0.000 1.027 86 S CA 1.177 59.373 58.200 -0.007 0.000 0.991 86 S CB -0.217 62.973 63.200 -0.017 0.000 0.823 86 S HN 0.501 nan 8.310 nan 0.000 0.469 87 A N 1.315 124.139 122.820 0.007 0.000 1.969 87 A HA 0.216 4.536 4.320 -0.001 0.000 0.218 87 A C 2.290 179.882 177.584 0.013 0.000 1.169 87 A CA 1.469 53.513 52.037 0.012 0.000 0.635 87 A CB -0.847 18.166 19.000 0.023 0.000 0.810 87 A HN 0.496 nan 8.150 nan 0.000 0.445 88 A N -0.076 122.755 122.820 0.018 0.000 1.969 88 A HA -0.115 4.204 4.320 -0.001 0.000 0.218 88 A C 2.071 179.659 177.584 0.006 0.000 1.169 88 A CA 1.674 53.721 52.037 0.016 0.000 0.635 88 A CB -0.354 18.660 19.000 0.024 0.000 0.810 88 A HN 0.536 nan 8.150 nan 0.000 0.445 89 K N -0.269 120.132 120.400 0.002 0.000 2.057 89 K HA -0.050 4.270 4.320 -0.001 0.000 0.207 89 K C 1.911 178.506 176.600 -0.009 0.000 1.049 89 K CA 1.197 57.480 56.287 -0.006 0.000 0.931 89 K CB -0.270 32.224 32.500 -0.009 0.000 0.714 89 K HN 0.411 nan 8.250 nan 0.000 0.440 90 A N 0.687 123.504 122.820 -0.006 0.000 2.235 90 A HA 0.026 4.346 4.320 -0.001 0.000 0.208 90 A C 0.677 178.259 177.584 -0.004 0.000 1.172 90 A CA 0.279 52.312 52.037 -0.006 0.000 0.786 90 A CB 0.021 19.018 19.000 -0.005 0.000 0.804 90 A HN 0.148 nan 8.150 nan 0.000 0.479 91 S N -1.801 113.898 115.700 -0.002 0.000 2.570 91 S HA 0.457 4.927 4.470 -0.001 0.000 0.286 91 S C 0.782 175.383 174.600 0.001 0.000 1.099 91 S CA 0.276 58.477 58.200 0.002 0.000 0.913 91 S CB 1.520 64.725 63.200 0.007 0.000 1.085 91 S HN 0.497 nan 8.310 nan 0.000 0.480 92 T N -0.673 113.884 114.554 0.005 0.000 3.069 92 T HA 0.236 4.585 4.350 -0.001 0.000 0.252 92 T C 0.087 174.796 174.700 0.016 0.000 1.053 92 T CA -0.155 61.950 62.100 0.009 0.000 0.964 92 T CB -0.169 68.706 68.868 0.012 0.000 1.005 92 T HN 0.479 nan 8.240 nan 0.000 0.532 93 D N 2.979 123.387 120.400 0.013 0.000 2.338 93 D HA 0.232 4.872 4.640 -0.001 0.000 0.255 93 D C -1.702 174.607 176.300 0.015 0.000 1.237 93 D CA -2.433 51.576 54.000 0.014 0.000 0.883 93 D CB 1.835 42.642 40.800 0.012 0.000 1.087 93 D HN 0.018 nan 8.370 nan 0.000 0.485 94 P HA -0.130 nan 4.420 nan 0.000 0.218 94 P C 0.912 178.220 177.300 0.013 0.000 1.146 94 P CA 1.121 64.231 63.100 0.017 0.000 0.813 94 P CB 0.220 31.931 31.700 0.019 0.000 0.778 95 A N -0.335 122.491 122.820 0.010 0.000 1.972 95 A HA -0.193 4.127 4.320 -0.001 0.000 0.219 95 A C 2.231 179.819 177.584 0.007 0.000 1.169 95 A CA 2.344 54.383 52.037 0.004 0.000 0.635 95 A CB -1.897 17.104 19.000 0.002 0.000 0.810 95 A HN 0.354 nan 8.150 nan 0.000 0.446 96 T N -3.000 111.563 114.554 0.014 0.000 2.857 96 T HA 0.051 4.401 4.350 -0.001 0.000 0.266 96 T C 1.882 176.598 174.700 0.028 0.000 1.048 96 T CA 1.491 63.604 62.100 0.022 0.000 1.139 96 T CB -0.755 68.127 68.868 0.022 0.000 0.874 96 T HN 0.365 nan 8.240 nan 0.000 0.455 97 G N 0.828 109.642 108.800 0.023 0.000 2.408 97 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.217 97 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.217 97 G C 1.644 176.558 174.900 0.024 0.000 1.150 97 G CA 0.850 45.965 45.100 0.026 0.000 0.776 97 G HN 0.529 nan 8.290 nan 0.000 0.542 98 Q N 0.688 120.495 119.800 0.012 0.000 2.119 98 Q HA -0.013 4.327 4.340 -0.001 0.000 0.201 98 Q C 2.348 178.338 176.000 -0.016 0.000 0.972 98 Q CA 1.789 57.592 55.803 -0.001 0.000 0.847 98 Q CB -0.329 28.404 28.738 -0.009 0.000 0.903 98 Q HN 0.533 nan 8.270 nan 0.000 0.433 99 K N -0.785 119.606 120.400 -0.015 0.000 2.063 99 K HA -0.161 4.159 4.320 -0.001 0.000 0.208 99 K C 1.861 178.469 176.600 0.013 0.000 1.048 99 K CA 1.355 57.613 56.287 -0.048 0.000 0.928 99 K CB -0.327 32.173 32.500 0.000 0.000 0.713 99 K HN 0.258 nan 8.250 nan 0.000 0.442 100 A N 1.201 124.078 122.820 0.095 0.000 1.877 100 A HA -0.129 4.191 4.320 -0.001 0.000 0.216 100 A C 2.125 179.784 177.584 0.126 0.000 1.186 100 A CA 1.339 53.473 52.037 0.162 0.000 0.620 100 A CB -0.630 18.432 19.000 0.104 0.000 0.822 100 A HN 0.331 nan 8.150 nan 0.000 0.443 101 L N -0.428 120.832 121.223 0.062 0.000 2.083 101 L HA -0.204 4.136 4.340 -0.001 0.000 0.209 101 L C 2.063 178.951 176.870 0.030 0.000 1.083 101 L CA 1.394 56.261 54.840 0.045 0.000 0.752 101 L CB -0.618 41.456 42.059 0.025 0.000 0.899 101 L HN 0.331 nan 8.230 nan 0.000 0.433 102 D N -0.814 119.571 120.400 -0.025 0.000 2.117 102 D HA -0.205 4.435 4.640 -0.001 0.000 0.197 102 D C 2.080 178.356 176.300 -0.039 0.000 0.987 102 D CA 1.434 55.387 54.000 -0.078 0.000 0.829 102 D CB -0.214 40.472 40.800 -0.189 0.000 0.961 102 D HN 0.268 nan 8.370 nan 0.000 0.460 103 Y N 0.967 121.279 120.300 0.021 0.000 2.181 103 Y HA -0.048 4.501 4.550 -0.001 0.000 0.288 103 Y C 2.469 178.385 175.900 0.026 0.000 1.146 103 Y CA 0.314 58.427 58.100 0.022 0.000 1.164 103 Y CB -0.547 37.923 38.460 0.017 0.000 0.982 103 Y HN -0.029 nan 8.280 nan 0.000 0.515 104 I N -0.662 120.022 120.570 0.190 0.000 2.286 104 I HA -0.336 3.833 4.170 -0.001 0.000 0.248 104 I C 2.500 178.674 176.117 0.094 0.000 1.115 104 I CA 1.193 62.562 61.300 0.115 0.000 1.392 104 I CB -0.541 37.507 38.000 0.080 0.000 1.065 104 I HN 0.174 nan 8.210 nan 0.000 0.418 105 A N 0.016 122.887 122.820 0.084 0.000 1.972 105 A HA -0.238 4.081 4.320 -0.001 0.000 0.219 105 A C 2.232 179.872 177.584 0.094 0.000 1.169 105 A CA 1.439 53.523 52.037 0.079 0.000 0.635 105 A CB -0.465 18.567 19.000 0.053 0.000 0.810 105 A HN 0.486 nan 8.150 nan 0.000 0.446 106 Q N -0.869 118.991 119.800 0.100 0.000 2.172 106 Q HA 0.006 4.345 4.340 -0.001 0.000 0.200 106 Q C 1.877 177.931 176.000 0.090 0.000 0.964 106 Q CA 1.181 57.045 55.803 0.101 0.000 0.855 106 Q CB -0.183 28.630 28.738 0.126 0.000 0.918 106 Q HN 0.743 nan 8.270 nan 0.000 0.444 107 I N 0.548 121.178 120.570 0.100 0.000 2.353 107 I HA -0.218 3.951 4.170 -0.001 0.000 0.248 107 I C 1.925 178.111 176.117 0.115 0.000 1.119 107 I CA 1.093 62.448 61.300 0.093 0.000 1.417 107 I CB -0.091 37.977 38.000 0.114 0.000 1.078 107 I HN 0.155 nan 8.210 nan 0.000 0.421 108 D N 1.134 121.597 120.400 0.105 0.000 2.104 108 D HA -0.279 4.360 4.640 -0.001 0.000 0.194 108 D C 2.216 178.680 176.300 0.274 0.000 0.994 108 D CA 1.555 55.643 54.000 0.147 0.000 0.830 108 D CB 0.017 40.925 40.800 0.179 0.000 0.959 108 D HN 0.100 nan 8.370 nan 0.000 0.452 109 K N -0.064 120.464 120.400 0.214 0.000 2.032 109 K HA -0.141 4.178 4.320 -0.001 0.000 0.209 109 K C 2.252 178.937 176.600 0.142 0.000 1.048 109 K CA 1.326 57.736 56.287 0.205 0.000 0.927 109 K CB -0.203 32.377 32.500 0.133 0.000 0.712 109 K HN 0.253 nan 8.250 nan 0.000 0.441 110 I N 0.472 121.057 120.570 0.025 0.000 2.226 110 I HA -0.250 3.919 4.170 -0.001 0.000 0.245 110 I C 2.260 178.320 176.117 -0.095 0.000 1.100 110 I CA 0.989 62.168 61.300 -0.202 0.000 1.374 110 I CB -0.334 37.382 38.000 -0.473 0.000 1.057 110 I HN 0.190 nan 8.210 nan 0.000 0.413 111 F N 1.105 120.992 119.950 -0.105 0.000 2.065 111 F HA -0.270 4.256 4.527 -0.001 0.000 0.298 111 F C 2.111 177.701 175.800 -0.350 0.000 1.112 111 F CA 1.740 59.583 58.000 -0.262 0.000 1.212 111 F CB -0.603 38.057 39.000 -0.567 0.000 0.975 111 F HN -0.007 nan 8.300 nan 0.000 0.476 112 W N 0.901 122.209 121.300 0.013 0.000 2.374 112 W HA -0.094 4.565 4.660 -0.000 0.000 0.288 112 W C 2.421 178.873 176.519 -0.112 0.000 1.218 112 W CA 1.187 58.475 57.345 -0.095 0.000 1.245 112 W CB -0.416 29.078 29.460 0.058 0.000 1.126 112 W HN 0.086 nan 8.180 nan 0.000 0.545 113 E N -0.421 119.855 120.200 0.127 0.000 2.072 113 E HA -0.203 4.147 4.350 -0.001 0.000 0.191 113 E C 2.236 178.875 176.600 0.064 0.000 0.985 113 E CA 1.994 58.464 56.400 0.117 0.000 0.801 113 E CB -0.392 29.405 29.700 0.162 0.000 0.750 113 E HN 0.291 nan 8.360 nan 0.000 0.452 114 T N -0.485 114.042 114.554 -0.045 0.000 2.915 114 T HA -0.043 4.306 4.350 -0.001 0.000 0.269 114 T C 1.720 176.371 174.700 -0.081 0.000 1.071 114 T CA 0.570 62.640 62.100 -0.051 0.000 1.132 114 T CB 0.067 68.772 68.868 -0.270 0.000 0.878 114 T HN -0.104 nan 8.240 nan 0.000 0.479 115 K N 1.310 121.584 120.400 -0.210 0.000 2.155 115 K HA 0.113 4.433 4.320 -0.001 0.000 0.203 115 K C 2.278 178.886 176.600 0.014 0.000 1.052 115 K CA 0.822 57.011 56.287 -0.164 0.000 0.948 115 K CB -0.080 32.231 32.500 -0.316 0.000 0.728 115 K HN 0.468 nan 8.250 nan 0.000 0.448 116 K N 0.614 121.049 120.400 0.059 0.000 2.186 116 K HA 0.078 4.398 4.320 -0.001 0.000 0.202 116 K C 1.258 177.893 176.600 0.060 0.000 1.052 116 K CA 0.191 56.523 56.287 0.075 0.000 0.965 116 K CB 0.051 32.605 32.500 0.089 0.000 0.746 116 K HN 0.023 nan 8.250 nan 0.000 0.457 117 A N 0.000 122.858 122.820 0.064 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 117 A CA 0.000 52.075 52.037 0.063 0.000 0.836 117 A CB 0.000 19.053 19.000 0.089 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486