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 1q0k_1_A 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 0.000 175.290 175.328 -0.062 0.000 0.993 1 H CA 0.000 55.843 56.048 -0.342 0.000 1.023 1 H CB 0.000 29.644 29.762 -0.197 0.000 1.292 2 C N 0.101 119.114 119.300 -0.478 0.000 2.697 2 C HA 0.299 4.769 4.460 0.017 0.000 0.267 2 C C 1.020 175.960 174.990 -0.083 0.000 1.278 2 C CA 0.525 59.390 59.018 -0.255 0.000 1.708 2 C CB -0.251 27.287 27.740 -0.337 0.000 1.860 2 C HN 0.578 nan 8.230 nan 0.000 0.589 3 D N -0.850 119.524 120.400 -0.042 0.000 3.090 3 D HA -0.174 4.476 4.640 0.017 0.000 0.215 3 D C 0.634 176.937 176.300 0.006 0.000 1.140 3 D CA 0.936 54.952 54.000 0.027 0.000 0.937 3 D CB -1.446 39.386 40.800 0.053 0.000 1.108 3 D HN 0.526 nan 8.370 nan 0.000 0.420 4 L N 0.658 121.862 121.223 -0.031 0.000 2.017 4 L HA 0.134 4.484 4.340 0.017 0.000 0.208 4 L C -1.034 175.836 176.870 0.000 0.000 1.073 4 L CA 1.621 56.447 54.840 -0.023 0.000 0.745 4 L CB -1.282 40.751 42.059 -0.044 0.000 0.894 4 L HN 0.189 nan 8.230 nan 0.000 0.432 5 P HA 0.153 nan 4.420 nan 0.000 0.278 5 P C 0.308 177.591 177.300 -0.029 0.000 1.258 5 P CA 0.012 63.117 63.100 0.010 0.000 0.811 5 P CB 1.325 33.077 31.700 0.088 0.000 1.063 6 C N -2.912 116.330 119.300 -0.096 0.000 3.019 6 C HA 0.561 5.031 4.460 0.017 0.000 0.295 6 C C 1.587 176.541 174.990 -0.060 0.000 1.256 6 C CA 0.486 59.442 59.018 -0.104 0.000 1.706 6 C CB -0.965 26.662 27.740 -0.190 0.000 2.153 6 C HN 0.800 nan 8.230 nan 0.000 0.618 7 G N 0.933 109.712 108.800 -0.036 0.000 2.159 7 G HA2 -0.185 3.785 3.960 0.017 0.000 0.256 7 G HA3 -0.185 3.785 3.960 0.017 0.000 0.256 7 G C -0.135 174.810 174.900 0.074 0.000 0.977 7 G CA 0.336 45.503 45.100 0.113 0.000 0.652 7 G HN 0.957 nan 8.290 nan 0.000 0.531 8 V N 0.898 120.712 119.914 -0.166 0.000 2.347 8 V HA 0.731 4.861 4.120 0.017 0.000 0.280 8 V C -0.301 175.662 176.094 -0.218 0.000 1.021 8 V CA -0.656 61.604 62.300 -0.067 0.000 0.847 8 V CB 0.619 32.450 31.823 0.014 0.000 0.990 8 V HN 0.280 nan 8.190 nan 0.000 0.444 9 Y N 2.063 122.394 120.300 0.053 0.000 2.562 9 Y HA 0.730 5.291 4.550 0.017 0.000 0.345 9 Y C -0.352 175.340 175.900 -0.347 0.000 1.045 9 Y CA -1.043 56.973 58.100 -0.140 0.000 1.028 9 Y CB 2.408 40.739 38.460 -0.216 0.000 1.297 9 Y HN 0.533 nan 8.280 nan 0.000 0.463 10 D N 1.663 121.805 120.400 -0.430 0.000 2.614 10 D HA 0.225 4.875 4.640 0.017 0.000 0.203 10 D C -2.580 173.357 176.300 -0.605 0.000 1.312 10 D CA -1.619 52.028 54.000 -0.589 0.000 0.889 10 D CB 2.564 43.240 40.800 -0.207 0.000 1.615 10 D HN 0.128 nan 8.370 nan 0.000 0.567 11 P HA -0.053 nan 4.420 nan 0.000 0.226 11 P C 1.089 178.246 177.300 -0.238 0.000 1.146 11 P CA 0.981 63.804 63.100 -0.461 0.000 0.773 11 P CB 0.306 31.750 31.700 -0.428 0.000 0.772 12 A N -0.267 122.440 122.820 -0.188 0.000 1.978 12 A HA -0.277 4.053 4.320 0.017 0.000 0.220 12 A C 2.191 179.677 177.584 -0.164 0.000 1.170 12 A CA 1.479 53.452 52.037 -0.106 0.000 0.636 12 A CB -1.022 17.948 19.000 -0.049 0.000 0.810 12 A HN 0.239 nan 8.150 nan 0.000 0.448 13 Q N -0.699 118.921 119.800 -0.299 0.000 2.084 13 Q HA -0.149 4.201 4.340 0.017 0.000 0.202 13 Q C 2.469 178.291 176.000 -0.297 0.000 0.978 13 Q CA 1.492 57.016 55.803 -0.466 0.000 0.844 13 Q CB -0.380 27.770 28.738 -0.979 0.000 0.898 13 Q HN 0.707 nan 8.270 nan 0.000 0.426 14 A N 1.235 123.952 122.820 -0.172 0.000 1.873 14 A HA -0.190 4.139 4.320 0.017 0.000 0.215 14 A C 2.058 179.659 177.584 0.028 0.000 1.186 14 A CA 1.295 53.360 52.037 0.046 0.000 0.616 14 A CB -0.518 18.513 19.000 0.052 0.000 0.823 14 A HN 0.216 nan 8.150 nan 0.000 0.442 15 R N -0.135 120.356 120.500 -0.014 0.000 2.094 15 R HA -0.162 4.188 4.340 0.017 0.000 0.239 15 R C 1.984 178.288 176.300 0.007 0.000 1.137 15 R CA 2.131 58.233 56.100 0.003 0.000 0.943 15 R CB -0.525 29.773 30.300 -0.004 0.000 0.850 15 R HN 0.556 nan 8.270 nan 0.000 0.433 16 I N 1.012 121.576 120.570 -0.009 0.000 2.248 16 I HA -0.282 3.898 4.170 0.017 0.000 0.248 16 I C 2.202 178.332 176.117 0.022 0.000 1.107 16 I CA 1.268 62.568 61.300 0.000 0.000 1.373 16 I CB -0.315 37.675 38.000 -0.016 0.000 1.055 16 I HN 0.253 nan 8.210 nan 0.000 0.418 17 E N 0.889 121.116 120.200 0.045 0.000 2.107 17 E HA -0.106 4.254 4.350 0.017 0.000 0.191 17 E C 2.382 179.009 176.600 0.046 0.000 0.982 17 E CA 1.306 57.743 56.400 0.062 0.000 0.809 17 E CB -0.272 29.495 29.700 0.113 0.000 0.756 17 E HN 0.501 nan 8.360 nan 0.000 0.459 18 A N 1.450 124.297 122.820 0.045 0.000 1.969 18 A HA -0.189 4.141 4.320 0.017 0.000 0.218 18 A C 2.006 179.605 177.584 0.025 0.000 1.169 18 A CA 1.327 53.385 52.037 0.036 0.000 0.635 18 A CB -0.383 18.640 19.000 0.039 0.000 0.810 18 A HN 0.192 nan 8.150 nan 0.000 0.445 19 E N -0.269 119.944 120.200 0.022 0.000 2.106 19 E HA -0.102 4.258 4.350 0.017 0.000 0.192 19 E C 2.187 178.798 176.600 0.019 0.000 0.984 19 E CA 1.203 57.614 56.400 0.017 0.000 0.806 19 E CB -0.112 29.596 29.700 0.013 0.000 0.750 19 E HN 0.564 nan 8.360 nan 0.000 0.458 20 S N 0.276 115.989 115.700 0.021 0.000 2.402 20 S HA -0.098 4.382 4.470 0.017 0.000 0.229 20 S C 2.140 176.750 174.600 0.018 0.000 1.021 20 S CA 0.514 58.727 58.200 0.021 0.000 0.974 20 S CB 0.013 63.225 63.200 0.021 0.000 0.800 20 S HN 0.056 nan 8.310 nan 0.000 0.484 21 V N 1.914 121.838 119.914 0.017 0.000 2.295 21 V HA -0.185 3.945 4.120 0.017 0.000 0.246 21 V C 2.420 178.521 176.094 0.012 0.000 1.049 21 V CA 1.770 64.077 62.300 0.012 0.000 1.024 21 V CB -0.442 31.390 31.823 0.015 0.000 0.648 21 V HN 0.429 nan 8.190 nan 0.000 0.447 22 K N -0.074 120.335 120.400 0.015 0.000 2.097 22 K HA -0.120 4.210 4.320 0.017 0.000 0.205 22 K C 2.204 178.816 176.600 0.020 0.000 1.050 22 K CA 1.344 57.639 56.287 0.014 0.000 0.938 22 K CB -0.273 32.233 32.500 0.011 0.000 0.718 22 K HN 0.419 nan 8.250 nan 0.000 0.442 23 A N 1.479 124.313 122.820 0.023 0.000 1.902 23 A HA -0.149 4.181 4.320 0.017 0.000 0.217 23 A C 2.055 179.667 177.584 0.046 0.000 1.181 23 A CA 1.444 53.501 52.037 0.033 0.000 0.623 23 A CB -0.564 18.456 19.000 0.032 0.000 0.818 23 A HN 0.332 nan 8.150 nan 0.000 0.443 24 I N -0.529 120.063 120.570 0.036 0.000 2.226 24 I HA -0.326 3.854 4.170 0.017 0.000 0.245 24 I C 2.768 178.909 176.117 0.040 0.000 1.100 24 I CA 1.579 62.900 61.300 0.035 0.000 1.374 24 I CB -0.496 37.500 38.000 -0.007 0.000 1.057 24 I HN 0.451 nan 8.210 nan 0.000 0.413 25 Q N 0.476 120.291 119.800 0.026 0.000 2.124 25 Q HA -0.244 4.106 4.340 0.017 0.000 0.202 25 Q C 2.070 178.098 176.000 0.047 0.000 0.977 25 Q CA 1.516 57.336 55.803 0.027 0.000 0.850 25 Q CB -0.143 28.604 28.738 0.016 0.000 0.901 25 Q HN 0.555 nan 8.270 nan 0.000 0.429 26 E N 0.743 120.973 120.200 0.049 0.000 2.106 26 E HA -0.146 4.214 4.350 0.017 0.000 0.192 26 E C 1.859 178.506 176.600 0.079 0.000 0.984 26 E CA 0.803 57.234 56.400 0.051 0.000 0.806 26 E CB 0.115 29.838 29.700 0.038 0.000 0.750 26 E HN 0.236 nan 8.360 nan 0.000 0.458 27 K N 0.248 120.720 120.400 0.120 0.000 2.097 27 K HA -0.064 4.266 4.320 0.017 0.000 0.205 27 K C 2.090 178.864 176.600 0.291 0.000 1.050 27 K CA 1.104 57.507 56.287 0.193 0.000 0.938 27 K CB -0.061 32.627 32.500 0.313 0.000 0.718 27 K HN 0.125 nan 8.250 nan 0.000 0.442 28 M N 0.294 120.052 119.600 0.263 0.000 2.279 28 M HA -0.136 4.354 4.480 0.017 0.000 0.264 28 M C 2.257 178.655 176.300 0.164 0.000 1.062 28 M CA 1.320 56.771 55.300 0.252 0.000 1.099 28 M CB -0.232 32.422 32.600 0.089 0.000 1.394 28 M HN 0.194 nan 8.290 nan 0.000 0.426 29 A N -0.031 122.852 122.820 0.105 0.000 2.014 29 A HA 0.142 4.472 4.320 0.017 0.000 0.218 29 A C 2.230 179.845 177.584 0.052 0.000 1.163 29 A CA 1.528 53.604 52.037 0.064 0.000 0.652 29 A CB -0.511 18.515 19.000 0.043 0.000 0.808 29 A HN 0.474 nan 8.150 nan 0.000 0.449 30 A N -1.110 121.740 122.820 0.050 0.000 2.195 30 A HA 0.171 4.501 4.320 0.017 0.000 0.210 30 A C 0.776 178.346 177.584 -0.022 0.000 1.165 30 A CA 0.440 52.481 52.037 0.008 0.000 0.806 30 A CB -0.063 18.930 19.000 -0.011 0.000 0.847 30 A HN 0.386 nan 8.150 nan 0.000 0.482 31 N N 0.771 119.472 118.700 0.002 0.000 2.504 31 N HA 0.111 4.861 4.740 0.017 0.000 0.280 31 N C -1.009 174.565 175.510 0.107 0.000 1.052 31 N CA -0.215 52.804 53.050 -0.051 0.000 0.887 31 N CB 1.449 39.695 38.487 -0.402 0.000 1.323 31 N HN 0.273 nan 8.380 nan 0.000 0.509 32 D N 1.265 121.708 120.400 0.072 0.000 2.325 32 D HA -0.026 4.624 4.640 0.017 0.000 0.225 32 D C -0.256 176.108 176.300 0.106 0.000 1.096 32 D CA -0.305 53.751 54.000 0.094 0.000 0.844 32 D CB -0.070 40.762 40.800 0.053 0.000 0.925 32 D HN 0.472 nan 8.370 nan 0.000 0.513 33 D N 0.583 121.061 120.400 0.130 0.000 2.458 33 D HA -0.067 4.583 4.640 0.017 0.000 0.243 33 D C 1.454 177.859 176.300 0.175 0.000 1.146 33 D CA -0.493 53.594 54.000 0.146 0.000 0.877 33 D CB 0.821 41.709 40.800 0.147 0.000 1.176 33 D HN -0.076 nan 8.370 nan 0.000 0.461 34 L N 4.932 126.226 121.223 0.119 0.000 1.997 34 L HA -0.244 4.106 4.340 0.017 0.000 0.216 34 L C 1.509 178.347 176.870 -0.053 0.000 1.074 34 L CA 2.131 56.977 54.840 0.009 0.000 0.763 34 L CB -1.030 40.989 42.059 -0.067 0.000 0.890 34 L HN 0.675 nan 8.230 nan 0.000 0.434 35 H N -2.144 116.970 119.070 0.073 0.000 2.389 35 H HA -0.136 4.430 4.556 0.017 0.000 0.299 35 H C 1.742 177.120 175.328 0.083 0.000 1.081 35 H CA 1.985 58.071 56.048 0.063 0.000 1.345 35 H CB -0.418 29.383 29.762 0.064 0.000 1.393 35 H HN 0.463 nan 8.280 nan 0.000 0.520 36 F N 1.460 121.471 119.950 0.102 0.000 2.186 36 F HA -0.164 4.373 4.527 0.016 0.000 0.299 36 F C 2.089 177.904 175.800 0.025 0.000 1.090 36 F CA 1.069 59.102 58.000 0.056 0.000 1.307 36 F CB -0.019 39.007 39.000 0.044 0.000 1.019 36 F HN 0.028 nan 8.300 nan 0.000 0.489 37 Q N 0.614 120.402 119.800 -0.020 0.000 2.084 37 Q HA -0.169 4.181 4.340 0.017 0.000 0.202 37 Q C 2.512 178.411 176.000 -0.168 0.000 0.978 37 Q CA 1.994 57.727 55.803 -0.115 0.000 0.844 37 Q CB -0.525 28.210 28.738 -0.004 0.000 0.898 37 Q HN 0.525 nan 8.270 nan 0.000 0.426 38 I N 0.282 120.776 120.570 -0.126 0.000 2.179 38 I HA -0.291 3.889 4.170 0.017 0.000 0.242 38 I C 2.535 178.574 176.117 -0.130 0.000 1.088 38 I CA 1.163 62.393 61.300 -0.117 0.000 1.357 38 I CB -0.252 37.680 38.000 -0.113 0.000 1.051 38 I HN 0.152 nan 8.210 nan 0.000 0.409 39 R N 0.787 121.200 120.500 -0.145 0.000 2.073 39 R HA -0.132 4.218 4.340 0.017 0.000 0.234 39 R C 2.468 178.634 176.300 -0.223 0.000 1.134 39 R CA 1.513 57.525 56.100 -0.147 0.000 0.952 39 R CB -0.544 29.691 30.300 -0.109 0.000 0.850 39 R HN 0.368 nan 8.270 nan 0.000 0.433 40 A N 0.521 123.096 122.820 -0.408 0.000 1.940 40 A HA -0.164 4.166 4.320 0.017 0.000 0.219 40 A C 2.180 179.637 177.584 -0.210 0.000 1.176 40 A CA 1.966 53.763 52.037 -0.400 0.000 0.631 40 A CB -0.771 17.844 19.000 -0.642 0.000 0.814 40 A HN 0.282 nan 8.150 nan 0.000 0.446 41 T N -0.433 114.016 114.554 -0.175 0.000 2.701 41 T HA -0.111 4.249 4.350 0.017 0.000 0.263 41 T C 1.898 176.549 174.700 -0.082 0.000 1.040 41 T CA 1.570 63.606 62.100 -0.106 0.000 1.147 41 T CB -0.462 68.353 68.868 -0.088 0.000 0.865 41 T HN 0.147 nan 8.240 nan 0.000 0.426 42 V N 1.468 121.332 119.914 -0.083 0.000 2.332 42 V HA -0.151 3.979 4.120 0.017 0.000 0.248 42 V C 2.366 178.428 176.094 -0.053 0.000 1.055 42 V CA 1.543 63.808 62.300 -0.060 0.000 1.038 42 V CB -0.599 31.192 31.823 -0.053 0.000 0.651 42 V HN 0.491 nan 8.190 nan 0.000 0.450 43 I N -0.244 120.287 120.570 -0.066 0.000 2.286 43 I HA -0.213 3.967 4.170 0.017 0.000 0.245 43 I C 2.530 178.623 176.117 -0.040 0.000 1.104 43 I CA 1.633 62.904 61.300 -0.049 0.000 1.397 43 I CB -0.445 37.522 38.000 -0.055 0.000 1.072 43 I HN 0.271 nan 8.210 nan 0.000 0.417 44 K N 1.307 121.676 120.400 -0.050 0.000 2.147 44 K HA -0.264 4.066 4.320 0.017 0.000 0.205 44 K C 2.004 178.590 176.600 -0.024 0.000 1.049 44 K CA 1.687 57.954 56.287 -0.034 0.000 0.936 44 K CB 0.035 32.511 32.500 -0.041 0.000 0.722 44 K HN 0.105 nan 8.250 nan 0.000 0.446 45 E N 0.831 121.013 120.200 -0.030 0.000 2.051 45 E HA -0.195 4.165 4.350 0.017 0.000 0.192 45 E C 1.941 178.530 176.600 -0.018 0.000 0.991 45 E CA 1.736 58.122 56.400 -0.023 0.000 0.799 45 E CB 0.066 29.750 29.700 -0.028 0.000 0.748 45 E HN 0.429 nan 8.360 nan 0.000 0.449 46 Q N -0.521 119.267 119.800 -0.021 0.000 2.119 46 Q HA -0.096 4.253 4.340 0.017 0.000 0.201 46 Q C 2.098 178.092 176.000 -0.010 0.000 0.972 46 Q CA 1.017 56.809 55.803 -0.019 0.000 0.847 46 Q CB -0.049 28.677 28.738 -0.020 0.000 0.903 46 Q HN 0.085 nan 8.270 nan 0.000 0.433 47 R N 0.741 121.240 120.500 -0.002 0.000 2.090 47 R HA 0.035 4.385 4.340 0.017 0.000 0.228 47 R C 2.112 178.425 176.300 0.021 0.000 1.110 47 R CA 1.271 57.379 56.100 0.014 0.000 0.973 47 R CB -1.151 29.158 30.300 0.015 0.000 0.869 47 R HN 0.281 nan 8.270 nan 0.000 0.440 48 A N 1.355 124.182 122.820 0.012 0.000 1.898 48 A HA -0.182 4.148 4.320 0.017 0.000 0.216 48 A C 2.176 179.770 177.584 0.016 0.000 1.181 48 A CA 1.665 53.712 52.037 0.017 0.000 0.620 48 A CB -0.334 18.672 19.000 0.009 0.000 0.819 48 A HN 0.286 nan 8.150 nan 0.000 0.442 49 E N 0.370 120.572 120.200 0.004 0.000 2.077 49 E HA -0.129 4.231 4.350 0.017 0.000 0.193 49 E C 1.780 178.378 176.600 -0.002 0.000 0.989 49 E CA 1.319 57.718 56.400 -0.001 0.000 0.800 49 E CB -0.446 29.244 29.700 -0.016 0.000 0.746 49 E HN 0.602 nan 8.360 nan 0.000 0.452 50 L N -0.248 120.965 121.223 -0.016 0.000 2.093 50 L HA -0.071 4.278 4.340 0.017 0.000 0.208 50 L C 2.511 179.358 176.870 -0.039 0.000 1.085 50 L CA 1.005 55.808 54.840 -0.062 0.000 0.755 50 L CB -0.584 41.460 42.059 -0.026 0.000 0.904 50 L HN 0.204 nan 8.230 nan 0.000 0.435 51 A N 0.283 123.142 122.820 0.064 0.000 1.902 51 A HA -0.214 4.115 4.320 0.017 0.000 0.217 51 A C 2.332 179.968 177.584 0.087 0.000 1.181 51 A CA 1.644 53.756 52.037 0.125 0.000 0.623 51 A CB -0.314 18.741 19.000 0.091 0.000 0.818 51 A HN 0.317 nan 8.150 nan 0.000 0.443 52 K N -1.446 118.984 120.400 0.050 0.000 2.057 52 K HA -0.183 4.147 4.320 0.017 0.000 0.207 52 K C 2.087 178.712 176.600 0.041 0.000 1.049 52 K CA 1.584 57.894 56.287 0.038 0.000 0.931 52 K CB -0.351 32.164 32.500 0.025 0.000 0.714 52 K HN 0.734 nan 8.250 nan 0.000 0.440 53 H N 0.830 119.859 119.070 -0.068 0.000 2.319 53 H HA -0.143 4.423 4.556 0.017 0.000 0.299 53 H C 1.970 177.276 175.328 -0.037 0.000 1.092 53 H CA 1.890 57.884 56.048 -0.089 0.000 1.302 53 H CB -0.049 29.590 29.762 -0.205 0.000 1.373 53 H HN 0.258 nan 8.280 nan 0.000 0.497 54 H N -0.059 118.985 119.070 -0.043 0.000 2.387 54 H HA -0.092 4.473 4.556 0.015 0.000 0.299 54 H C 2.584 177.877 175.328 -0.059 0.000 1.090 54 H CA 1.507 57.501 56.048 -0.090 0.000 1.332 54 H CB -0.275 29.469 29.762 -0.030 0.000 1.386 54 H HN 0.380 nan 8.280 nan 0.000 0.516 55 L N 0.285 121.569 121.223 0.102 0.000 2.109 55 L HA -0.133 4.217 4.340 0.017 0.000 0.207 55 L C 2.125 179.084 176.870 0.148 0.000 1.086 55 L CA 0.859 55.761 54.840 0.103 0.000 0.760 55 L CB -0.217 41.885 42.059 0.072 0.000 0.910 55 L HN 0.085 nan 8.230 nan 0.000 0.437 56 D N -0.126 120.329 120.400 0.091 0.000 2.117 56 D HA -0.153 4.497 4.640 0.017 0.000 0.197 56 D C 2.320 178.774 176.300 0.257 0.000 0.987 56 D CA 1.091 55.194 54.000 0.171 0.000 0.829 56 D CB -0.133 40.721 40.800 0.090 0.000 0.961 56 D HN 0.076 nan 8.370 nan 0.000 0.460 57 V N 0.950 120.916 119.914 0.086 0.000 2.427 57 V HA -0.187 3.943 4.120 0.017 0.000 0.248 57 V C 2.625 178.851 176.094 0.221 0.000 1.051 57 V CA 0.969 63.346 62.300 0.128 0.000 1.048 57 V CB -0.362 31.490 31.823 0.049 0.000 0.666 57 V HN 0.209 nan 8.190 nan 0.000 0.456 58 L N -1.538 119.803 121.223 0.197 0.000 2.046 58 L HA -0.223 4.127 4.340 0.017 0.000 0.208 58 L C 2.315 179.386 176.870 0.336 0.000 1.077 58 L CA 2.279 57.193 54.840 0.124 0.000 0.747 58 L CB -0.502 41.595 42.059 0.063 0.000 0.896 58 L HN 0.558 nan 8.230 nan 0.000 0.432 59 W N 0.823 122.313 121.300 0.317 0.000 2.381 59 W HA -0.228 4.442 4.660 0.016 0.000 0.301 59 W C 2.915 179.679 176.519 0.408 0.000 1.205 59 W CA 1.867 59.496 57.345 0.474 0.000 1.285 59 W CB -0.192 29.470 29.460 0.336 0.000 1.133 59 W HN 0.227 nan 8.180 nan 0.000 0.521 60 S N -0.860 115.008 115.700 0.280 0.000 2.388 60 S HA -0.099 4.381 4.470 0.017 0.000 0.223 60 S C 1.326 175.943 174.600 0.029 0.000 1.034 60 S CA 1.469 59.671 58.200 0.003 0.000 0.963 60 S CB -0.499 62.795 63.200 0.157 0.000 0.827 60 S HN 0.174 nan 8.310 nan 0.000 0.481 61 D N -0.380 120.084 120.400 0.107 0.000 2.338 61 D HA 0.168 4.818 4.640 0.017 0.000 0.224 61 D C 1.571 177.837 176.300 -0.056 0.000 0.967 61 D CA 0.706 54.767 54.000 0.102 0.000 0.896 61 D CB -0.402 40.564 40.800 0.276 0.000 1.028 61 D HN 0.483 nan 8.370 nan 0.000 0.493 62 Y N 0.456 120.516 120.300 -0.400 0.000 2.201 62 Y HA 0.124 4.683 4.550 0.015 0.000 0.292 62 Y C 0.139 175.761 175.900 -0.462 0.000 1.119 62 Y CA 0.445 58.073 58.100 -0.787 0.000 1.127 62 Y CB -0.143 37.558 38.460 -1.265 0.000 1.019 62 Y HN -0.280 nan 8.280 nan 0.000 0.514 63 F N 3.262 123.069 119.950 -0.239 0.000 2.495 63 F HA 0.210 4.748 4.527 0.018 0.000 0.365 63 F C 0.323 175.945 175.800 -0.297 0.000 1.090 63 F CA -0.228 57.567 58.000 -0.341 0.000 1.235 63 F CB 0.303 39.001 39.000 -0.505 0.000 1.119 63 F HN -0.093 nan 8.300 nan 0.000 0.562 64 K N 4.556 124.907 120.400 -0.082 0.000 2.258 64 K HA 0.368 4.698 4.320 0.017 0.000 0.236 64 K C -1.866 174.654 176.600 -0.133 0.000 1.008 64 K CA -1.967 54.215 56.287 -0.175 0.000 0.869 64 K CB 0.707 32.999 32.500 -0.346 0.000 1.171 64 K HN 0.083 nan 8.250 nan 0.000 0.447 65 P HA -0.139 nan 4.420 nan 0.000 0.217 65 P C -1.563 175.742 177.300 0.009 0.000 1.151 65 P CA 1.742 64.918 63.100 0.128 0.000 0.849 65 P CB -0.520 31.213 31.700 0.054 0.000 0.787 66 P HA -0.151 nan 4.420 nan 0.000 0.217 66 P C 1.172 178.405 177.300 -0.113 0.000 1.150 66 P CA 1.475 64.475 63.100 -0.166 0.000 0.832 66 P CB -0.469 31.070 31.700 -0.268 0.000 0.787 67 H N -2.409 116.586 119.070 -0.125 0.000 2.353 67 H HA -0.077 4.490 4.556 0.019 0.000 0.300 67 H C 1.498 176.724 175.328 -0.171 0.000 1.090 67 H CA 0.794 56.764 56.048 -0.130 0.000 1.327 67 H CB -0.554 29.072 29.762 -0.227 0.000 1.383 67 H HN 0.096 nan 8.280 nan 0.000 0.508 68 F N 0.749 120.736 119.950 0.061 0.000 2.325 68 F HA -0.069 4.465 4.527 0.012 0.000 0.299 68 F C 2.460 178.255 175.800 -0.009 0.000 1.090 68 F CA 0.942 58.902 58.000 -0.067 0.000 1.392 68 F CB -0.154 38.745 39.000 -0.167 0.000 1.053 68 F HN 0.250 nan 8.300 nan 0.000 0.521 69 E N 0.001 120.285 120.200 0.139 0.000 2.046 69 E HA -0.134 4.226 4.350 0.017 0.000 0.190 69 E C 2.136 178.730 176.600 -0.009 0.000 0.982 69 E CA 1.297 57.735 56.400 0.063 0.000 0.800 69 E CB -0.017 29.698 29.700 0.025 0.000 0.756 69 E HN 0.230 nan 8.360 nan 0.000 0.449 70 S N -0.475 115.185 115.700 -0.067 0.000 2.423 70 S HA -0.093 4.387 4.470 0.017 0.000 0.231 70 S C -0.160 174.142 174.600 -0.497 0.000 1.014 70 S CA 0.774 58.804 58.200 -0.283 0.000 0.965 70 S CB -0.068 62.925 63.200 -0.346 0.000 0.785 70 S HN 0.280 nan 8.310 nan 0.000 0.495 71 Y N 0.887 121.179 120.300 -0.013 0.000 2.787 71 Y HA 0.320 4.880 4.550 0.016 0.000 0.352 71 Y C -1.995 173.910 175.900 0.008 0.000 1.027 71 Y CA -2.498 55.587 58.100 -0.026 0.000 1.219 71 Y CB 0.958 39.361 38.460 -0.095 0.000 1.110 71 Y HN 0.054 nan 8.280 nan 0.000 0.614 72 P HA -0.219 nan 4.420 nan 0.000 0.223 72 P C 0.829 178.207 177.300 0.131 0.000 1.144 72 P CA 1.533 64.705 63.100 0.121 0.000 0.783 72 P CB 0.503 32.248 31.700 0.076 0.000 0.771 73 E N -0.346 119.929 120.200 0.125 0.000 2.474 73 E HA -0.034 4.326 4.350 0.017 0.000 0.194 73 E C 1.816 178.463 176.600 0.078 0.000 1.041 73 E CA -0.077 56.381 56.400 0.096 0.000 0.874 73 E CB -0.826 28.924 29.700 0.083 0.000 0.914 73 E HN 0.113 nan 8.360 nan 0.000 0.498 74 L N 2.058 123.330 121.223 0.081 0.000 2.012 74 L HA -0.184 4.166 4.340 0.017 0.000 0.210 74 L C 2.318 179.252 176.870 0.106 0.000 1.073 74 L CA 1.905 56.746 54.840 0.002 0.000 0.748 74 L CB -0.921 41.056 42.059 -0.136 0.000 0.891 74 L HN 0.164 nan 8.230 nan 0.000 0.431 75 H N -0.939 118.276 119.070 0.242 0.000 2.289 75 H HA -0.149 4.417 4.556 0.016 0.000 0.296 75 H C 2.113 177.434 175.328 -0.012 0.000 1.091 75 H CA 2.121 58.272 56.048 0.170 0.000 1.274 75 H CB -0.732 29.078 29.762 0.080 0.000 1.364 75 H HN 0.361 nan 8.280 nan 0.000 0.490 76 T N 1.762 116.383 114.554 0.113 0.000 2.746 76 T HA -0.120 4.240 4.350 0.017 0.000 0.267 76 T C 2.233 176.866 174.700 -0.111 0.000 1.039 76 T CA 1.057 63.148 62.100 -0.016 0.000 1.142 76 T CB -0.459 68.408 68.868 -0.002 0.000 0.866 76 T HN 0.089 nan 8.240 nan 0.000 0.444 77 L N 1.440 122.606 121.223 -0.094 0.000 2.017 77 L HA -0.044 4.305 4.340 0.017 0.000 0.208 77 L C 2.393 179.126 176.870 -0.228 0.000 1.073 77 L CA 1.627 56.356 54.840 -0.186 0.000 0.745 77 L CB -0.789 41.216 42.059 -0.090 0.000 0.894 77 L HN 0.084 nan 8.230 nan 0.000 0.432 78 V N 0.216 120.055 119.914 -0.125 0.000 2.358 78 V HA -0.270 3.860 4.120 0.017 0.000 0.246 78 V C 2.518 178.476 176.094 -0.227 0.000 1.047 78 V CA 1.973 64.198 62.300 -0.126 0.000 1.035 78 V CB -1.046 30.752 31.823 -0.042 0.000 0.658 78 V HN 0.624 nan 8.190 nan 0.000 0.452 79 N N 0.127 118.665 118.700 -0.269 0.000 2.166 79 N HA -0.203 4.547 4.740 0.017 0.000 0.186 79 N C 1.878 177.248 175.510 -0.235 0.000 1.019 79 N CA 1.559 54.442 53.050 -0.278 0.000 0.856 79 N CB 0.082 38.419 38.487 -0.251 0.000 0.993 79 N HN 0.617 nan 8.380 nan 0.000 0.426 80 E N 0.221 120.240 120.200 -0.303 0.000 2.072 80 E HA -0.097 4.263 4.350 0.017 0.000 0.191 80 E C 1.984 178.372 176.600 -0.353 0.000 0.985 80 E CA 0.934 57.096 56.400 -0.398 0.000 0.801 80 E CB -0.072 29.178 29.700 -0.750 0.000 0.750 80 E HN 0.400 nan 8.360 nan 0.000 0.452 81 A N 1.090 123.705 122.820 -0.342 0.000 1.902 81 A HA -0.160 4.170 4.320 0.017 0.000 0.217 81 A C 2.523 180.107 177.584 0.000 0.000 1.181 81 A CA 1.684 53.691 52.037 -0.051 0.000 0.623 81 A CB -0.821 18.176 19.000 -0.004 0.000 0.818 81 A HN 0.242 nan 8.150 nan 0.000 0.443 82 V N -2.306 117.569 119.914 -0.064 0.000 2.548 82 V HA -0.139 3.991 4.120 0.017 0.000 0.249 82 V C 1.962 178.036 176.094 -0.032 0.000 1.055 82 V CA 2.187 64.460 62.300 -0.045 0.000 1.065 82 V CB -0.808 30.962 31.823 -0.088 0.000 0.681 82 V HN 0.468 nan 8.190 nan 0.000 0.462 83 K N 1.037 121.408 120.400 -0.048 0.000 2.155 83 K HA 0.156 4.486 4.320 0.017 0.000 0.203 83 K C 2.394 179.006 176.600 0.021 0.000 1.052 83 K CA 1.279 57.551 56.287 -0.025 0.000 0.948 83 K CB -0.405 32.069 32.500 -0.042 0.000 0.728 83 K HN 0.572 nan 8.250 nan 0.000 0.448 84 A N 1.181 124.040 122.820 0.065 0.000 1.969 84 A HA -0.100 4.230 4.320 0.017 0.000 0.218 84 A C 2.032 179.657 177.584 0.069 0.000 1.169 84 A CA 1.123 53.229 52.037 0.115 0.000 0.635 84 A CB -0.451 18.702 19.000 0.255 0.000 0.810 84 A HN 0.146 nan 8.150 nan 0.000 0.445 85 L N -0.813 120.443 121.223 0.054 0.000 2.109 85 L HA -0.114 4.236 4.340 0.017 0.000 0.207 85 L C 2.830 179.712 176.870 0.020 0.000 1.086 85 L CA 1.271 56.133 54.840 0.037 0.000 0.760 85 L CB -0.336 41.743 42.059 0.034 0.000 0.910 85 L HN 0.306 nan 8.230 nan 0.000 0.437 86 S N -0.096 115.610 115.700 0.012 0.000 2.368 86 S HA -0.177 4.303 4.470 0.017 0.000 0.225 86 S C 2.169 176.772 174.600 0.006 0.000 1.030 86 S CA 1.242 59.443 58.200 0.003 0.000 0.999 86 S CB -0.251 62.946 63.200 -0.006 0.000 0.844 86 S HN 0.499 nan 8.310 nan 0.000 0.459 87 A N 1.357 124.185 122.820 0.013 0.000 1.933 87 A HA 0.123 4.452 4.320 0.017 0.000 0.218 87 A C 2.307 179.897 177.584 0.010 0.000 1.175 87 A CA 1.638 53.683 52.037 0.013 0.000 0.628 87 A CB -0.929 18.084 19.000 0.022 0.000 0.814 87 A HN 0.515 nan 8.150 nan 0.000 0.444 88 A N -0.312 122.517 122.820 0.014 0.000 1.969 88 A HA -0.112 4.218 4.320 0.017 0.000 0.218 88 A C 2.072 179.657 177.584 0.002 0.000 1.169 88 A CA 1.649 53.691 52.037 0.010 0.000 0.635 88 A CB -0.361 18.648 19.000 0.015 0.000 0.810 88 A HN 0.539 nan 8.150 nan 0.000 0.445 89 K N -0.340 120.060 120.400 0.001 0.000 2.057 89 K HA -0.070 4.260 4.320 0.017 0.000 0.207 89 K C 1.813 178.407 176.600 -0.010 0.000 1.049 89 K CA 1.232 57.515 56.287 -0.006 0.000 0.931 89 K CB -0.247 32.249 32.500 -0.007 0.000 0.714 89 K HN 0.419 nan 8.250 nan 0.000 0.440 90 A N 0.664 123.480 122.820 -0.006 0.000 2.302 90 A HA 0.059 4.389 4.320 0.017 0.000 0.219 90 A C 0.545 178.125 177.584 -0.006 0.000 1.243 90 A CA 0.098 52.130 52.037 -0.008 0.000 0.856 90 A CB 0.088 19.084 19.000 -0.006 0.000 0.893 90 A HN 0.138 nan 8.150 nan 0.000 0.491 91 S N -1.722 113.975 115.700 -0.005 0.000 2.599 91 S HA 0.484 4.964 4.470 0.017 0.000 0.287 91 S C 0.733 175.331 174.600 -0.004 0.000 1.105 91 S CA 0.337 58.536 58.200 -0.003 0.000 0.899 91 S CB 1.557 64.757 63.200 0.001 0.000 1.100 91 S HN 0.549 nan 8.310 nan 0.000 0.482 92 T N -0.840 113.714 114.554 -0.000 0.000 3.044 92 T HA 0.254 4.614 4.350 0.017 0.000 0.260 92 T C -0.023 174.683 174.700 0.010 0.000 1.019 92 T CA -0.163 61.939 62.100 0.004 0.000 0.921 92 T CB -0.132 68.740 68.868 0.007 0.000 1.053 92 T HN 0.468 nan 8.240 nan 0.000 0.533 93 D N 2.869 123.273 120.400 0.007 0.000 2.339 93 D HA 0.255 4.905 4.640 0.017 0.000 0.256 93 D C -1.736 174.568 176.300 0.006 0.000 1.214 93 D CA -2.440 51.564 54.000 0.007 0.000 0.877 93 D CB 1.836 42.638 40.800 0.004 0.000 1.111 93 D HN 0.009 nan 8.370 nan 0.000 0.478 94 P HA -0.117 nan 4.420 nan 0.000 0.222 94 P C 0.801 178.101 177.300 -0.001 0.000 1.142 94 P CA 1.038 64.142 63.100 0.006 0.000 0.788 94 P CB 0.247 31.953 31.700 0.009 0.000 0.767 95 A N -0.396 122.422 122.820 -0.004 0.000 1.930 95 A HA -0.174 4.156 4.320 0.017 0.000 0.217 95 A C 2.245 179.820 177.584 -0.015 0.000 1.175 95 A CA 2.292 54.322 52.037 -0.012 0.000 0.627 95 A CB -1.840 17.153 19.000 -0.011 0.000 0.815 95 A HN 0.333 nan 8.150 nan 0.000 0.443 96 T N -2.683 111.868 114.554 -0.006 0.000 2.777 96 T HA 0.020 4.379 4.350 0.017 0.000 0.266 96 T C 1.927 176.627 174.700 -0.001 0.000 1.040 96 T CA 1.552 63.650 62.100 -0.002 0.000 1.141 96 T CB -0.935 67.937 68.868 0.005 0.000 0.868 96 T HN 0.384 nan 8.240 nan 0.000 0.444 97 G N 0.950 109.750 108.800 0.001 0.000 2.422 97 G HA2 -0.220 3.750 3.960 0.017 0.000 0.218 97 G HA3 -0.220 3.750 3.960 0.017 0.000 0.218 97 G C 1.653 176.550 174.900 -0.005 0.000 1.146 97 G CA 0.953 46.055 45.100 0.004 0.000 0.769 97 G HN 0.544 nan 8.290 nan 0.000 0.547 98 Q N 0.431 120.221 119.800 -0.016 0.000 2.167 98 Q HA -0.011 4.339 4.340 0.017 0.000 0.202 98 Q C 2.328 178.289 176.000 -0.064 0.000 0.970 98 Q CA 1.564 57.348 55.803 -0.031 0.000 0.855 98 Q CB -0.207 28.512 28.738 -0.031 0.000 0.911 98 Q HN 0.400 nan 8.270 nan 0.000 0.438 99 K N -0.297 120.058 120.400 -0.075 0.000 2.097 99 K HA 0.039 4.369 4.320 0.017 0.000 0.205 99 K C 1.730 178.241 176.600 -0.149 0.000 1.050 99 K CA 1.397 57.590 56.287 -0.155 0.000 0.938 99 K CB -0.615 31.819 32.500 -0.110 0.000 0.718 99 K HN 0.219 nan 8.250 nan 0.000 0.442 100 A N 0.528 123.339 122.820 -0.015 0.000 1.898 100 A HA -0.049 4.281 4.320 0.017 0.000 0.216 100 A C 2.175 179.789 177.584 0.051 0.000 1.181 100 A CA 1.341 53.421 52.037 0.072 0.000 0.620 100 A CB -0.641 18.400 19.000 0.068 0.000 0.819 100 A HN 0.310 nan 8.150 nan 0.000 0.442 101 L N -0.361 120.867 121.223 0.009 0.000 2.131 101 L HA -0.197 4.153 4.340 0.017 0.000 0.210 101 L C 1.996 178.864 176.870 -0.002 0.000 1.092 101 L CA 1.281 56.127 54.840 0.010 0.000 0.759 101 L CB -0.548 41.510 42.059 -0.001 0.000 0.903 101 L HN 0.361 nan 8.230 nan 0.000 0.435 102 D N -0.729 119.630 120.400 -0.067 0.000 2.097 102 D HA -0.201 4.449 4.640 0.017 0.000 0.197 102 D C 2.099 178.378 176.300 -0.035 0.000 0.984 102 D CA 1.461 55.398 54.000 -0.105 0.000 0.826 102 D CB -0.165 40.490 40.800 -0.243 0.000 0.973 102 D HN 0.266 nan 8.370 nan 0.000 0.460 103 Y N 1.179 121.487 120.300 0.013 0.000 2.242 103 Y HA -0.042 4.520 4.550 0.019 0.000 0.291 103 Y C 2.483 178.393 175.900 0.017 0.000 1.137 103 Y CA 0.102 58.210 58.100 0.013 0.000 1.181 103 Y CB -0.634 37.830 38.460 0.007 0.000 0.989 103 Y HN -0.012 nan 8.280 nan 0.000 0.527 104 I N -0.674 120.001 120.570 0.175 0.000 2.286 104 I HA -0.315 3.865 4.170 0.017 0.000 0.248 104 I C 2.493 178.664 176.117 0.091 0.000 1.115 104 I CA 1.187 62.551 61.300 0.107 0.000 1.392 104 I CB -0.586 37.457 38.000 0.072 0.000 1.065 104 I HN 0.149 nan 8.210 nan 0.000 0.418 105 A N 0.223 123.093 122.820 0.083 0.000 1.969 105 A HA -0.219 4.111 4.320 0.017 0.000 0.218 105 A C 2.247 179.888 177.584 0.096 0.000 1.169 105 A CA 1.358 53.443 52.037 0.080 0.000 0.635 105 A CB -0.428 18.604 19.000 0.053 0.000 0.810 105 A HN 0.481 nan 8.150 nan 0.000 0.445 106 Q N -0.585 119.278 119.800 0.105 0.000 2.083 106 Q HA -0.003 4.347 4.340 0.017 0.000 0.198 106 Q C 1.992 178.039 176.000 0.078 0.000 0.969 106 Q CA 1.286 57.149 55.803 0.100 0.000 0.838 106 Q CB -0.250 28.568 28.738 0.133 0.000 0.900 106 Q HN 0.722 nan 8.270 nan 0.000 0.436 107 I N 0.947 121.569 120.570 0.086 0.000 2.226 107 I HA -0.262 3.918 4.170 0.017 0.000 0.245 107 I C 1.973 178.160 176.117 0.117 0.000 1.100 107 I CA 1.287 62.633 61.300 0.077 0.000 1.374 107 I CB -0.238 37.819 38.000 0.095 0.000 1.057 107 I HN 0.205 nan 8.210 nan 0.000 0.413 108 D N 1.146 121.614 120.400 0.114 0.000 2.104 108 D HA -0.271 4.379 4.640 0.017 0.000 0.194 108 D C 2.195 178.674 176.300 0.300 0.000 0.994 108 D CA 1.540 55.642 54.000 0.171 0.000 0.830 108 D CB 0.000 40.917 40.800 0.194 0.000 0.959 108 D HN 0.121 nan 8.370 nan 0.000 0.452 109 K N -0.041 120.491 120.400 0.219 0.000 2.032 109 K HA -0.149 4.181 4.320 0.017 0.000 0.209 109 K C 2.220 178.903 176.600 0.139 0.000 1.048 109 K CA 1.367 57.776 56.287 0.203 0.000 0.927 109 K CB -0.232 32.341 32.500 0.122 0.000 0.712 109 K HN 0.240 nan 8.250 nan 0.000 0.441 110 I N 0.482 121.060 120.570 0.014 0.000 2.315 110 I HA -0.234 3.946 4.170 0.017 0.000 0.248 110 I C 2.195 178.270 176.117 -0.069 0.000 1.117 110 I CA 0.835 62.011 61.300 -0.208 0.000 1.404 110 I CB -0.283 37.418 38.000 -0.499 0.000 1.071 110 I HN 0.200 nan 8.210 nan 0.000 0.419 111 F N 1.162 121.060 119.950 -0.087 0.000 2.046 111 F HA -0.267 4.266 4.527 0.011 0.000 0.297 111 F C 2.063 177.644 175.800 -0.364 0.000 1.123 111 F CA 1.750 59.587 58.000 -0.272 0.000 1.199 111 F CB -0.680 37.984 39.000 -0.559 0.000 0.972 111 F HN -0.005 nan 8.300 nan 0.000 0.474 112 W N 0.918 122.201 121.300 -0.029 0.000 2.392 112 W HA -0.086 4.578 4.660 0.006 0.000 0.279 112 W C 2.366 178.819 176.519 -0.110 0.000 1.225 112 W CA 1.122 58.396 57.345 -0.118 0.000 1.233 112 W CB -0.434 29.049 29.460 0.039 0.000 1.122 112 W HN 0.109 nan 8.180 nan 0.000 0.561 113 E N -0.459 119.811 120.200 0.118 0.000 2.106 113 E HA -0.178 4.181 4.350 0.017 0.000 0.192 113 E C 2.203 178.845 176.600 0.069 0.000 0.984 113 E CA 1.831 58.301 56.400 0.116 0.000 0.806 113 E CB -0.396 29.399 29.700 0.158 0.000 0.750 113 E HN 0.299 nan 8.360 nan 0.000 0.458 114 T N -0.547 113.984 114.554 -0.039 0.000 3.035 114 T HA -0.012 4.348 4.350 0.017 0.000 0.268 114 T C 1.621 176.269 174.700 -0.087 0.000 1.109 114 T CA 0.471 62.538 62.100 -0.055 0.000 1.119 114 T CB 0.094 68.797 68.868 -0.275 0.000 0.900 114 T HN -0.099 nan 8.240 nan 0.000 0.503 115 K N 1.377 121.672 120.400 -0.175 0.000 2.305 115 K HA 0.167 4.497 4.320 0.017 0.000 0.199 115 K C 1.980 178.595 176.600 0.025 0.000 1.047 115 K CA 0.594 56.810 56.287 -0.118 0.000 0.976 115 K CB -0.010 32.395 32.500 -0.159 0.000 0.765 115 K HN 0.452 nan 8.250 nan 0.000 0.474 116 K N 0.349 120.782 120.400 0.056 0.000 2.418 116 K HA 0.105 4.435 4.320 0.017 0.000 0.195 116 K C 0.880 177.513 176.600 0.056 0.000 1.035 116 K CA 0.157 56.486 56.287 0.070 0.000 1.003 116 K CB 0.464 33.014 32.500 0.083 0.000 0.793 116 K HN 0.015 nan 8.250 nan 0.000 0.494 117 A N 0.000 122.854 122.820 0.056 0.000 2.254 117 A HA 0.000 4.330 4.320 0.017 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 0.071 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486