REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1q0g_1_D DATA FIRST_RESID 1 DATA SEQUENCE HCDLPCGVYD PAQARIEAES VKAIQEKMAA NDDLHFQIRA TVIKEQRAEL DATA SEQUENCE AKHHLDVLWS DYFKPPHFES YPELHTLVNE AVKALSAAKA STDPATGQKA DATA SEQUENCE LDYIAQIDKI FWETKKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.238 175.328 -0.150 0.000 0.993 1 H CA 0.000 55.719 56.048 -0.549 0.000 1.023 1 H CB 0.000 29.546 29.762 -0.361 0.000 1.292 2 C N -0.244 118.778 119.300 -0.464 0.000 2.906 2 C HA 0.342 4.802 4.460 0.000 0.000 0.274 2 C C 0.890 175.823 174.990 -0.095 0.000 1.257 2 C CA 0.425 59.293 59.018 -0.251 0.000 1.695 2 C CB -0.165 27.378 27.740 -0.328 0.000 1.958 2 C HN 0.529 nan 8.230 nan 0.000 0.619 3 D N -0.652 119.713 120.400 -0.058 0.000 3.090 3 D HA -0.167 4.474 4.640 0.000 0.000 0.215 3 D C 0.634 176.931 176.300 -0.004 0.000 1.140 3 D CA 0.937 54.945 54.000 0.012 0.000 0.937 3 D CB -1.327 39.496 40.800 0.040 0.000 1.108 3 D HN 0.527 nan 8.370 nan 0.000 0.420 4 L N 0.708 121.908 121.223 -0.039 0.000 2.027 4 L HA 0.147 4.487 4.340 0.000 0.000 0.206 4 L C -1.044 175.824 176.870 -0.004 0.000 1.074 4 L CA 1.500 56.324 54.840 -0.027 0.000 0.745 4 L CB -1.221 40.810 42.059 -0.047 0.000 0.898 4 L HN 0.153 nan 8.230 nan 0.000 0.433 5 P HA 0.145 nan 4.420 nan 0.000 0.281 5 P C 0.343 177.629 177.300 -0.023 0.000 1.249 5 P CA -0.069 63.035 63.100 0.007 0.000 0.810 5 P CB 1.356 33.099 31.700 0.072 0.000 1.008 6 C N -1.879 117.372 119.300 -0.081 0.000 2.865 6 C HA 0.530 4.990 4.460 0.000 0.000 0.280 6 C C 1.585 176.556 174.990 -0.031 0.000 1.255 6 C CA 0.445 59.411 59.018 -0.087 0.000 1.705 6 C CB -1.085 26.548 27.740 -0.177 0.000 2.080 6 C HN 0.803 nan 8.230 nan 0.000 0.591 7 G N 0.825 109.634 108.800 0.015 0.000 2.159 7 G HA2 -0.181 3.779 3.960 0.000 0.000 0.256 7 G HA3 -0.181 3.779 3.960 0.000 0.000 0.256 7 G C -0.141 174.849 174.900 0.151 0.000 0.977 7 G CA 0.354 45.543 45.100 0.147 0.000 0.652 7 G HN 0.945 nan 8.290 nan 0.000 0.531 8 V N 0.736 120.635 119.914 -0.024 0.000 2.357 8 V HA 0.748 4.868 4.120 0.000 0.000 0.284 8 V C -0.394 175.661 176.094 -0.065 0.000 1.018 8 V CA -0.731 61.593 62.300 0.040 0.000 0.841 8 V CB 0.861 32.723 31.823 0.065 0.000 0.991 8 V HN 0.280 nan 8.190 nan 0.000 0.437 9 Y N 2.033 122.367 120.300 0.058 0.000 2.562 9 Y HA 0.731 5.281 4.550 0.000 0.000 0.345 9 Y C -0.394 175.307 175.900 -0.331 0.000 1.045 9 Y CA -1.059 56.961 58.100 -0.134 0.000 1.028 9 Y CB 2.379 40.724 38.460 -0.191 0.000 1.297 9 Y HN 0.535 nan 8.280 nan 0.000 0.463 10 D N 1.466 121.619 120.400 -0.412 0.000 2.688 10 D HA 0.242 4.882 4.640 0.000 0.000 0.210 10 D C -2.584 173.351 176.300 -0.609 0.000 1.333 10 D CA -1.671 51.995 54.000 -0.557 0.000 0.920 10 D CB 2.655 43.341 40.800 -0.190 0.000 1.554 10 D HN 0.126 nan 8.370 nan 0.000 0.579 11 P HA -0.017 nan 4.420 nan 0.000 0.226 11 P C 1.040 178.190 177.300 -0.251 0.000 1.146 11 P CA 0.814 63.621 63.100 -0.489 0.000 0.773 11 P CB 0.295 31.718 31.700 -0.462 0.000 0.772 12 A N -0.318 122.383 122.820 -0.198 0.000 2.024 12 A HA -0.262 4.058 4.320 0.000 0.000 0.220 12 A C 2.192 179.668 177.584 -0.179 0.000 1.164 12 A CA 1.409 53.375 52.037 -0.118 0.000 0.643 12 A CB -0.951 18.012 19.000 -0.063 0.000 0.806 12 A HN 0.232 nan 8.150 nan 0.000 0.451 13 Q N -0.722 118.892 119.800 -0.311 0.000 2.050 13 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 13 Q C 2.487 178.262 176.000 -0.375 0.000 0.980 13 Q CA 1.471 56.974 55.803 -0.500 0.000 0.840 13 Q CB -0.361 27.828 28.738 -0.914 0.000 0.898 13 Q HN 0.696 nan 8.270 nan 0.000 0.424 14 A N 1.264 123.956 122.820 -0.213 0.000 1.898 14 A HA -0.197 4.123 4.320 0.000 0.000 0.216 14 A C 2.046 179.641 177.584 0.019 0.000 1.181 14 A CA 1.403 53.455 52.037 0.026 0.000 0.620 14 A CB -0.511 18.516 19.000 0.045 0.000 0.819 14 A HN 0.239 nan 8.150 nan 0.000 0.442 15 R N -0.080 120.405 120.500 -0.026 0.000 2.083 15 R HA -0.117 4.223 4.340 0.000 0.000 0.237 15 R C 1.911 178.212 176.300 0.003 0.000 1.137 15 R CA 1.941 58.039 56.100 -0.003 0.000 0.951 15 R CB -0.443 29.851 30.300 -0.010 0.000 0.851 15 R HN 0.545 nan 8.270 nan 0.000 0.434 16 I N 0.957 121.517 120.570 -0.017 0.000 2.226 16 I HA -0.240 3.930 4.170 0.000 0.000 0.245 16 I C 2.157 178.288 176.117 0.022 0.000 1.100 16 I CA 1.147 62.444 61.300 -0.004 0.000 1.374 16 I CB -0.323 37.663 38.000 -0.023 0.000 1.057 16 I HN 0.229 nan 8.210 nan 0.000 0.413 17 E N 1.023 121.250 120.200 0.046 0.000 2.106 17 E HA -0.146 4.205 4.350 0.000 0.000 0.192 17 E C 2.341 178.974 176.600 0.056 0.000 0.984 17 E CA 1.368 57.811 56.400 0.072 0.000 0.806 17 E CB -0.251 29.531 29.700 0.136 0.000 0.750 17 E HN 0.493 nan 8.360 nan 0.000 0.458 18 A N 1.273 124.125 122.820 0.053 0.000 1.969 18 A HA -0.174 4.146 4.320 0.000 0.000 0.218 18 A C 2.007 179.612 177.584 0.034 0.000 1.169 18 A CA 1.231 53.295 52.037 0.046 0.000 0.635 18 A CB -0.340 18.690 19.000 0.049 0.000 0.810 18 A HN 0.185 nan 8.150 nan 0.000 0.445 19 E N -0.254 119.963 120.200 0.029 0.000 2.106 19 E HA -0.101 4.249 4.350 0.000 0.000 0.192 19 E C 2.219 178.835 176.600 0.026 0.000 0.984 19 E CA 1.193 57.607 56.400 0.023 0.000 0.806 19 E CB -0.097 29.613 29.700 0.017 0.000 0.750 19 E HN 0.567 nan 8.360 nan 0.000 0.458 20 S N 0.290 116.007 115.700 0.029 0.000 2.383 20 S HA -0.120 4.350 4.470 0.000 0.000 0.227 20 S C 2.163 176.780 174.600 0.029 0.000 1.026 20 S CA 0.660 58.877 58.200 0.030 0.000 0.981 20 S CB -0.082 63.136 63.200 0.031 0.000 0.818 20 S HN 0.059 nan 8.310 nan 0.000 0.472 21 V N 2.025 121.956 119.914 0.028 0.000 2.255 21 V HA -0.234 3.886 4.120 0.000 0.000 0.247 21 V C 2.435 178.544 176.094 0.025 0.000 1.051 21 V CA 1.957 64.271 62.300 0.024 0.000 1.018 21 V CB -0.503 31.336 31.823 0.026 0.000 0.641 21 V HN 0.448 nan 8.190 nan 0.000 0.445 22 K N -0.078 120.338 120.400 0.027 0.000 2.057 22 K HA -0.151 4.169 4.320 0.000 0.000 0.207 22 K C 2.187 178.806 176.600 0.032 0.000 1.049 22 K CA 1.439 57.742 56.287 0.026 0.000 0.931 22 K CB -0.305 32.208 32.500 0.022 0.000 0.714 22 K HN 0.430 nan 8.250 nan 0.000 0.440 23 A N 1.327 124.167 122.820 0.034 0.000 1.933 23 A HA -0.137 4.183 4.320 0.000 0.000 0.218 23 A C 2.042 179.663 177.584 0.061 0.000 1.175 23 A CA 1.395 53.457 52.037 0.042 0.000 0.628 23 A CB -0.515 18.509 19.000 0.040 0.000 0.814 23 A HN 0.343 nan 8.150 nan 0.000 0.444 24 I N -0.676 119.928 120.570 0.057 0.000 2.315 24 I HA -0.294 3.876 4.170 0.000 0.000 0.248 24 I C 2.743 178.906 176.117 0.075 0.000 1.117 24 I CA 1.379 62.720 61.300 0.069 0.000 1.404 24 I CB -0.415 37.598 38.000 0.021 0.000 1.071 24 I HN 0.442 nan 8.210 nan 0.000 0.419 25 Q N 0.367 120.197 119.800 0.050 0.000 2.124 25 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 25 Q C 2.118 178.157 176.000 0.064 0.000 0.977 25 Q CA 1.132 56.964 55.803 0.048 0.000 0.850 25 Q CB -0.050 28.706 28.738 0.031 0.000 0.901 25 Q HN 0.449 nan 8.270 nan 0.000 0.429 26 E N 1.079 121.315 120.200 0.060 0.000 2.077 26 E HA -0.161 4.190 4.350 0.000 0.000 0.193 26 E C 1.790 178.436 176.600 0.076 0.000 0.989 26 E CA 1.059 57.492 56.400 0.054 0.000 0.800 26 E CB -0.021 29.703 29.700 0.041 0.000 0.746 26 E HN 0.341 nan 8.360 nan 0.000 0.452 27 K N 0.183 120.654 120.400 0.118 0.000 2.097 27 K HA -0.001 4.320 4.320 0.000 0.000 0.205 27 K C 2.257 179.009 176.600 0.253 0.000 1.050 27 K CA 1.021 57.405 56.287 0.161 0.000 0.938 27 K CB -0.123 32.543 32.500 0.278 0.000 0.718 27 K HN 0.089 nan 8.250 nan 0.000 0.442 28 M N 0.262 120.035 119.600 0.289 0.000 2.296 28 M HA -0.105 4.375 4.480 0.000 0.000 0.265 28 M C 2.256 178.651 176.300 0.158 0.000 1.064 28 M CA 1.259 56.730 55.300 0.284 0.000 1.109 28 M CB -0.206 32.475 32.600 0.134 0.000 1.396 28 M HN 0.167 nan 8.290 nan 0.000 0.430 29 A N -0.023 122.858 122.820 0.101 0.000 2.066 29 A HA 0.145 4.465 4.320 0.000 0.000 0.218 29 A C 2.226 179.837 177.584 0.044 0.000 1.157 29 A CA 1.601 53.674 52.037 0.060 0.000 0.670 29 A CB -0.484 18.541 19.000 0.042 0.000 0.804 29 A HN 0.480 nan 8.150 nan 0.000 0.453 30 A N -0.907 121.937 122.820 0.039 0.000 2.063 30 A HA 0.184 4.504 4.320 0.000 0.000 0.211 30 A C 0.856 178.426 177.584 -0.023 0.000 1.177 30 A CA 0.478 52.516 52.037 0.001 0.000 0.759 30 A CB -0.024 18.964 19.000 -0.020 0.000 0.857 30 A HN 0.401 nan 8.150 nan 0.000 0.468 31 N N 0.906 119.592 118.700 -0.023 0.000 2.518 31 N HA 0.208 4.948 4.740 0.000 0.000 0.254 31 N C -1.030 174.528 175.510 0.081 0.000 0.979 31 N CA -0.391 52.618 53.050 -0.068 0.000 0.930 31 N CB 1.029 39.285 38.487 -0.384 0.000 1.152 31 N HN 0.066 nan 8.380 nan 0.000 0.505 32 D N 1.106 121.542 120.400 0.060 0.000 2.328 32 D HA -0.058 4.583 4.640 0.000 0.000 0.226 32 D C -0.362 175.998 176.300 0.099 0.000 1.066 32 D CA 0.158 54.209 54.000 0.084 0.000 0.861 32 D CB 0.029 40.858 40.800 0.048 0.000 0.912 32 D HN 0.659 nan 8.370 nan 0.000 0.521 33 D N 0.729 121.200 120.400 0.119 0.000 2.493 33 D HA -0.093 4.547 4.640 0.000 0.000 0.240 33 D C 1.451 177.847 176.300 0.160 0.000 1.142 33 D CA -0.300 53.783 54.000 0.137 0.000 0.872 33 D CB 0.830 41.720 40.800 0.149 0.000 1.173 33 D HN -0.165 nan 8.370 nan 0.000 0.467 34 L N 4.774 126.056 121.223 0.099 0.000 2.013 34 L HA -0.202 4.138 4.340 0.000 0.000 0.212 34 L C 1.547 178.385 176.870 -0.053 0.000 1.073 34 L CA 2.052 56.890 54.840 -0.004 0.000 0.753 34 L CB -0.888 41.119 42.059 -0.086 0.000 0.890 34 L HN 0.675 nan 8.230 nan 0.000 0.432 35 H N -2.112 117.001 119.070 0.070 0.000 2.423 35 H HA -0.142 4.415 4.556 0.002 0.000 0.297 35 H C 1.727 177.100 175.328 0.074 0.000 1.075 35 H CA 2.038 58.122 56.048 0.059 0.000 1.342 35 H CB -0.331 29.466 29.762 0.059 0.000 1.395 35 H HN 0.461 nan 8.280 nan 0.000 0.530 36 F N 1.424 121.434 119.950 0.100 0.000 2.146 36 F HA -0.172 4.354 4.527 -0.001 0.000 0.298 36 F C 2.113 177.929 175.800 0.027 0.000 1.096 36 F CA 1.066 59.099 58.000 0.056 0.000 1.275 36 F CB -0.049 38.977 39.000 0.043 0.000 1.008 36 F HN 0.020 nan 8.300 nan 0.000 0.480 37 Q N 0.696 120.485 119.800 -0.018 0.000 2.135 37 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 37 Q C 2.490 178.384 176.000 -0.177 0.000 0.981 37 Q CA 2.054 57.787 55.803 -0.115 0.000 0.856 37 Q CB -0.584 28.153 28.738 -0.001 0.000 0.902 37 Q HN 0.535 nan 8.270 nan 0.000 0.425 38 I N 0.234 120.724 120.570 -0.132 0.000 2.113 38 I HA -0.291 3.879 4.170 0.000 0.000 0.238 38 I C 2.532 178.565 176.117 -0.139 0.000 1.070 38 I CA 1.183 62.411 61.300 -0.119 0.000 1.332 38 I CB -0.289 37.650 38.000 -0.102 0.000 1.044 38 I HN 0.153 nan 8.210 nan 0.000 0.402 39 R N 0.805 121.213 120.500 -0.153 0.000 2.091 39 R HA -0.151 4.189 4.340 0.000 0.000 0.238 39 R C 2.436 178.587 176.300 -0.248 0.000 1.136 39 R CA 1.517 57.522 56.100 -0.158 0.000 0.959 39 R CB -0.534 29.699 30.300 -0.111 0.000 0.856 39 R HN 0.393 nan 8.270 nan 0.000 0.437 40 A N 0.477 123.020 122.820 -0.461 0.000 1.902 40 A HA -0.149 4.171 4.320 0.000 0.000 0.217 40 A C 2.179 179.628 177.584 -0.225 0.000 1.181 40 A CA 1.900 53.667 52.037 -0.449 0.000 0.623 40 A CB -0.738 17.822 19.000 -0.732 0.000 0.818 40 A HN 0.268 nan 8.150 nan 0.000 0.443 41 T N -0.390 114.052 114.554 -0.186 0.000 2.777 41 T HA -0.101 4.249 4.350 0.000 0.000 0.266 41 T C 1.895 176.544 174.700 -0.084 0.000 1.040 41 T CA 1.505 63.540 62.100 -0.109 0.000 1.141 41 T CB -0.409 68.406 68.868 -0.089 0.000 0.868 41 T HN 0.153 nan 8.240 nan 0.000 0.444 42 V N 1.409 121.271 119.914 -0.087 0.000 2.287 42 V HA -0.143 3.977 4.120 0.000 0.000 0.248 42 V C 2.367 178.429 176.094 -0.054 0.000 1.053 42 V CA 1.580 63.843 62.300 -0.062 0.000 1.027 42 V CB -0.555 31.234 31.823 -0.056 0.000 0.646 42 V HN 0.483 nan 8.190 nan 0.000 0.447 43 I N -0.286 120.245 120.570 -0.066 0.000 2.353 43 I HA -0.212 3.958 4.170 0.000 0.000 0.248 43 I C 2.531 178.626 176.117 -0.037 0.000 1.119 43 I CA 1.563 62.835 61.300 -0.047 0.000 1.417 43 I CB -0.388 37.582 38.000 -0.051 0.000 1.078 43 I HN 0.272 nan 8.210 nan 0.000 0.421 44 K N 1.253 121.624 120.400 -0.048 0.000 2.097 44 K HA -0.268 4.052 4.320 0.000 0.000 0.206 44 K C 2.035 178.624 176.600 -0.020 0.000 1.049 44 K CA 1.716 57.985 56.287 -0.029 0.000 0.933 44 K CB 0.019 32.498 32.500 -0.036 0.000 0.717 44 K HN 0.078 nan 8.250 nan 0.000 0.442 45 E N 0.794 120.977 120.200 -0.027 0.000 2.077 45 E HA -0.206 4.144 4.350 0.000 0.000 0.193 45 E C 1.964 178.554 176.600 -0.017 0.000 0.989 45 E CA 1.740 58.128 56.400 -0.021 0.000 0.800 45 E CB 0.058 29.742 29.700 -0.026 0.000 0.746 45 E HN 0.412 nan 8.360 nan 0.000 0.452 46 Q N -0.609 119.179 119.800 -0.019 0.000 2.046 46 Q HA -0.102 4.238 4.340 0.000 0.000 0.200 46 Q C 2.147 178.143 176.000 -0.007 0.000 0.975 46 Q CA 1.150 56.943 55.803 -0.016 0.000 0.836 46 Q CB -0.051 28.677 28.738 -0.017 0.000 0.896 46 Q HN 0.089 nan 8.270 nan 0.000 0.428 47 R N 0.528 121.029 120.500 0.002 0.000 2.115 47 R HA 0.015 4.355 4.340 0.000 0.000 0.230 47 R C 2.053 178.368 176.300 0.026 0.000 1.111 47 R CA 1.225 57.336 56.100 0.019 0.000 0.976 47 R CB -1.091 29.223 30.300 0.023 0.000 0.870 47 R HN 0.273 nan 8.270 nan 0.000 0.445 48 A N 1.229 124.058 122.820 0.016 0.000 1.930 48 A HA -0.182 4.139 4.320 0.000 0.000 0.217 48 A C 2.170 179.764 177.584 0.017 0.000 1.175 48 A CA 1.632 53.681 52.037 0.020 0.000 0.627 48 A CB -0.317 18.690 19.000 0.012 0.000 0.815 48 A HN 0.295 nan 8.150 nan 0.000 0.443 49 E N 0.275 120.477 120.200 0.003 0.000 2.110 49 E HA -0.126 4.224 4.350 0.000 0.000 0.193 49 E C 1.789 178.385 176.600 -0.007 0.000 0.988 49 E CA 1.228 57.625 56.400 -0.004 0.000 0.804 49 E CB -0.402 29.287 29.700 -0.019 0.000 0.745 49 E HN 0.600 nan 8.360 nan 0.000 0.458 50 L N -0.218 120.993 121.223 -0.020 0.000 2.056 50 L HA -0.103 4.238 4.340 0.000 0.000 0.207 50 L C 2.513 179.342 176.870 -0.068 0.000 1.078 50 L CA 1.042 55.835 54.840 -0.077 0.000 0.749 50 L CB -0.578 41.466 42.059 -0.024 0.000 0.901 50 L HN 0.234 nan 8.230 nan 0.000 0.433 51 A N 0.232 123.090 122.820 0.063 0.000 1.902 51 A HA -0.227 4.093 4.320 0.000 0.000 0.217 51 A C 2.317 179.952 177.584 0.085 0.000 1.181 51 A CA 1.718 53.832 52.037 0.127 0.000 0.623 51 A CB -0.342 18.716 19.000 0.096 0.000 0.818 51 A HN 0.316 nan 8.150 nan 0.000 0.443 52 K N -1.462 118.967 120.400 0.049 0.000 2.057 52 K HA -0.202 4.118 4.320 0.000 0.000 0.207 52 K C 2.108 178.739 176.600 0.052 0.000 1.049 52 K CA 1.661 57.972 56.287 0.040 0.000 0.931 52 K CB -0.367 32.148 32.500 0.024 0.000 0.714 52 K HN 0.727 nan 8.250 nan 0.000 0.440 53 H N 0.764 119.793 119.070 -0.068 0.000 2.352 53 H HA -0.136 4.420 4.556 0.000 0.000 0.299 53 H C 1.971 177.281 175.328 -0.030 0.000 1.097 53 H CA 1.836 57.834 56.048 -0.083 0.000 1.311 53 H CB -0.031 29.616 29.762 -0.191 0.000 1.377 53 H HN 0.264 nan 8.280 nan 0.000 0.504 54 H N -0.072 118.971 119.070 -0.045 0.000 2.353 54 H HA -0.092 4.464 4.556 -0.000 0.000 0.300 54 H C 2.595 177.888 175.328 -0.058 0.000 1.090 54 H CA 1.500 57.488 56.048 -0.099 0.000 1.327 54 H CB -0.310 29.429 29.762 -0.038 0.000 1.383 54 H HN 0.373 nan 8.280 nan 0.000 0.508 55 L N 0.374 121.663 121.223 0.111 0.000 2.056 55 L HA -0.148 4.192 4.340 0.000 0.000 0.207 55 L C 2.135 179.107 176.870 0.170 0.000 1.078 55 L CA 0.985 55.896 54.840 0.118 0.000 0.749 55 L CB -0.255 41.857 42.059 0.087 0.000 0.901 55 L HN 0.101 nan 8.230 nan 0.000 0.433 56 D N -0.198 120.271 120.400 0.114 0.000 2.149 56 D HA -0.156 4.484 4.640 0.000 0.000 0.198 56 D C 2.310 178.775 176.300 0.276 0.000 0.990 56 D CA 1.068 55.191 54.000 0.204 0.000 0.839 56 D CB -0.159 40.718 40.800 0.128 0.000 0.948 56 D HN 0.098 nan 8.370 nan 0.000 0.460 57 V N 0.952 120.924 119.914 0.096 0.000 2.358 57 V HA -0.195 3.925 4.120 0.000 0.000 0.246 57 V C 2.629 178.872 176.094 0.247 0.000 1.047 57 V CA 1.030 63.412 62.300 0.136 0.000 1.035 57 V CB -0.400 31.446 31.823 0.038 0.000 0.658 57 V HN 0.201 nan 8.190 nan 0.000 0.452 58 L N -1.544 119.808 121.223 0.215 0.000 2.046 58 L HA -0.221 4.119 4.340 0.000 0.000 0.208 58 L C 2.326 179.394 176.870 0.331 0.000 1.077 58 L CA 2.253 57.171 54.840 0.130 0.000 0.747 58 L CB -0.563 41.525 42.059 0.048 0.000 0.896 58 L HN 0.541 nan 8.230 nan 0.000 0.432 59 W N 1.051 122.556 121.300 0.341 0.000 2.355 59 W HA -0.235 4.425 4.660 -0.000 0.000 0.309 59 W C 2.921 179.700 176.519 0.434 0.000 1.206 59 W CA 1.939 59.587 57.345 0.504 0.000 1.284 59 W CB -0.199 29.476 29.460 0.358 0.000 1.145 59 W HN 0.225 nan 8.180 nan 0.000 0.502 60 S N -1.075 114.796 115.700 0.285 0.000 2.425 60 S HA -0.074 4.396 4.470 0.000 0.000 0.225 60 S C 1.242 175.863 174.600 0.034 0.000 1.024 60 S CA 1.411 59.611 58.200 -0.000 0.000 0.951 60 S CB -0.339 62.967 63.200 0.175 0.000 0.796 60 S HN 0.185 nan 8.310 nan 0.000 0.498 61 D N -0.256 120.220 120.400 0.127 0.000 2.566 61 D HA 0.173 4.813 4.640 0.000 0.000 0.253 61 D C 1.580 177.880 176.300 0.000 0.000 0.992 61 D CA 0.648 54.730 54.000 0.136 0.000 0.940 61 D CB -0.616 40.370 40.800 0.310 0.000 1.095 61 D HN 0.406 nan 8.370 nan 0.000 0.480 62 Y N 0.993 121.089 120.300 -0.339 0.000 2.130 62 Y HA 0.037 4.587 4.550 0.000 0.000 0.287 62 Y C 0.186 175.826 175.900 -0.433 0.000 1.124 62 Y CA 0.708 58.320 58.100 -0.814 0.000 1.118 62 Y CB -0.361 37.265 38.460 -1.390 0.000 0.994 62 Y HN -0.259 nan 8.280 nan 0.000 0.497 63 F N 3.268 123.044 119.950 -0.290 0.000 2.543 63 F HA 0.165 4.692 4.527 0.000 0.000 0.375 63 F C 0.406 176.003 175.800 -0.338 0.000 1.075 63 F CA -0.193 57.594 58.000 -0.355 0.000 1.225 63 F CB 0.155 38.864 39.000 -0.485 0.000 1.099 63 F HN -0.058 nan 8.300 nan 0.000 0.561 64 K N 4.907 125.174 120.400 -0.220 0.000 2.211 64 K HA 0.369 4.689 4.320 0.000 0.000 0.237 64 K C -1.768 174.711 176.600 -0.201 0.000 1.002 64 K CA -2.073 54.039 56.287 -0.291 0.000 0.885 64 K CB 0.531 32.738 32.500 -0.487 0.000 1.136 64 K HN 0.084 nan 8.250 nan 0.000 0.448 65 P HA -0.151 nan 4.420 nan 0.000 0.216 65 P C -1.501 175.804 177.300 0.009 0.000 1.157 65 P CA 1.902 65.061 63.100 0.098 0.000 0.880 65 P CB -0.602 31.114 31.700 0.026 0.000 0.791 66 P HA -0.165 nan 4.420 nan 0.000 0.218 66 P C 1.182 178.439 177.300 -0.072 0.000 1.148 66 P CA 1.493 64.513 63.100 -0.132 0.000 0.822 66 P CB -0.509 31.068 31.700 -0.205 0.000 0.784 67 H N -2.474 116.514 119.070 -0.137 0.000 2.357 67 H HA -0.069 4.488 4.556 0.000 0.000 0.301 67 H C 1.546 176.754 175.328 -0.199 0.000 1.082 67 H CA 0.727 56.677 56.048 -0.163 0.000 1.342 67 H CB -0.522 29.062 29.762 -0.295 0.000 1.389 67 H HN 0.096 nan 8.280 nan 0.000 0.511 68 F N 1.147 121.119 119.950 0.038 0.000 2.293 68 F HA -0.110 4.417 4.527 -0.000 0.000 0.300 68 F C 2.285 178.068 175.800 -0.028 0.000 1.086 68 F CA 0.706 58.655 58.000 -0.085 0.000 1.375 68 F CB -0.028 38.867 39.000 -0.175 0.000 1.045 68 F HN 0.137 nan 8.300 nan 0.000 0.516 69 E N -0.199 120.075 120.200 0.125 0.000 2.072 69 E HA -0.087 4.263 4.350 0.000 0.000 0.190 69 E C 2.373 178.944 176.600 -0.049 0.000 0.982 69 E CA 1.146 57.573 56.400 0.045 0.000 0.803 69 E CB -0.529 29.181 29.700 0.016 0.000 0.755 69 E HN 0.237 nan 8.360 nan 0.000 0.453 70 S N -0.015 115.608 115.700 -0.128 0.000 2.402 70 S HA -0.095 4.375 4.470 0.000 0.000 0.229 70 S C 0.221 174.413 174.600 -0.680 0.000 1.021 70 S CA 0.827 58.780 58.200 -0.412 0.000 0.974 70 S CB -0.089 62.809 63.200 -0.503 0.000 0.800 70 S HN 0.220 nan 8.310 nan 0.000 0.484 71 Y N 0.052 120.337 120.300 -0.025 0.000 2.748 71 Y HA 0.375 4.925 4.550 0.000 0.000 0.359 71 Y C -2.345 173.555 175.900 -0.000 0.000 1.030 71 Y CA -2.460 55.618 58.100 -0.036 0.000 1.169 71 Y CB 0.619 39.015 38.460 -0.107 0.000 1.127 71 Y HN 0.065 nan 8.280 nan 0.000 0.644 72 P HA -0.174 nan 4.420 nan 0.000 0.220 72 P C 1.036 178.418 177.300 0.136 0.000 1.144 72 P CA 1.514 64.685 63.100 0.119 0.000 0.800 72 P CB 0.476 32.221 31.700 0.074 0.000 0.772 73 E N -1.543 118.732 120.200 0.125 0.000 2.479 73 E HA 0.043 4.393 4.350 0.000 0.000 0.193 73 E C 1.593 178.254 176.600 0.103 0.000 1.049 73 E CA -0.088 56.378 56.400 0.110 0.000 0.870 73 E CB -0.418 29.337 29.700 0.092 0.000 0.944 73 E HN 0.199 nan 8.360 nan 0.000 0.492 74 L N 1.239 122.521 121.223 0.099 0.000 2.042 74 L HA -0.186 4.154 4.340 0.000 0.000 0.210 74 L C 2.068 179.025 176.870 0.146 0.000 1.076 74 L CA 1.875 56.736 54.840 0.036 0.000 0.749 74 L CB -0.544 41.447 42.059 -0.113 0.000 0.893 74 L HN 0.162 nan 8.230 nan 0.000 0.432 75 H N -0.939 118.291 119.070 0.267 0.000 2.290 75 H HA -0.132 4.424 4.556 0.000 0.000 0.298 75 H C 2.112 177.453 175.328 0.023 0.000 1.087 75 H CA 2.081 58.250 56.048 0.201 0.000 1.291 75 H CB -0.714 29.108 29.762 0.099 0.000 1.369 75 H HN 0.356 nan 8.280 nan 0.000 0.492 76 T N 1.841 116.481 114.554 0.143 0.000 2.746 76 T HA -0.128 4.222 4.350 0.000 0.000 0.267 76 T C 2.230 176.892 174.700 -0.063 0.000 1.039 76 T CA 1.069 63.179 62.100 0.017 0.000 1.142 76 T CB -0.466 68.418 68.868 0.028 0.000 0.866 76 T HN 0.072 nan 8.240 nan 0.000 0.444 77 L N 1.387 122.594 121.223 -0.026 0.000 1.989 77 L HA -0.052 4.289 4.340 0.000 0.000 0.211 77 L C 2.436 179.223 176.870 -0.139 0.000 1.071 77 L CA 1.642 56.436 54.840 -0.077 0.000 0.749 77 L CB -0.821 41.243 42.059 0.009 0.000 0.890 77 L HN 0.087 nan 8.230 nan 0.000 0.431 78 V N 0.213 120.095 119.914 -0.054 0.000 2.358 78 V HA -0.279 3.841 4.120 0.000 0.000 0.246 78 V C 2.518 178.492 176.094 -0.200 0.000 1.047 78 V CA 1.975 64.233 62.300 -0.069 0.000 1.035 78 V CB -1.024 30.814 31.823 0.026 0.000 0.658 78 V HN 0.618 nan 8.190 nan 0.000 0.452 79 N N 0.213 118.768 118.700 -0.242 0.000 2.166 79 N HA -0.200 4.540 4.740 0.000 0.000 0.186 79 N C 1.861 177.217 175.510 -0.256 0.000 1.019 79 N CA 1.649 54.537 53.050 -0.270 0.000 0.856 79 N CB 0.062 38.407 38.487 -0.237 0.000 0.993 79 N HN 0.625 nan 8.380 nan 0.000 0.426 80 E N 0.330 120.329 120.200 -0.335 0.000 2.106 80 E HA -0.104 4.246 4.350 0.000 0.000 0.192 80 E C 2.012 178.275 176.600 -0.562 0.000 0.984 80 E CA 0.899 56.996 56.400 -0.504 0.000 0.806 80 E CB -0.080 29.125 29.700 -0.824 0.000 0.750 80 E HN 0.398 nan 8.360 nan 0.000 0.458 81 A N 1.364 123.894 122.820 -0.484 0.000 1.877 81 A HA -0.169 4.152 4.320 0.000 0.000 0.216 81 A C 2.588 180.132 177.584 -0.068 0.000 1.186 81 A CA 1.789 53.719 52.037 -0.180 0.000 0.620 81 A CB -0.943 18.030 19.000 -0.045 0.000 0.822 81 A HN 0.231 nan 8.150 nan 0.000 0.443 82 V N -2.075 117.778 119.914 -0.102 0.000 2.427 82 V HA -0.190 3.930 4.120 0.000 0.000 0.248 82 V C 2.004 178.063 176.094 -0.058 0.000 1.051 82 V CA 2.273 64.533 62.300 -0.067 0.000 1.048 82 V CB -0.916 30.848 31.823 -0.098 0.000 0.666 82 V HN 0.480 nan 8.190 nan 0.000 0.456 83 K N 1.039 121.386 120.400 -0.089 0.000 2.148 83 K HA 0.090 4.411 4.320 0.000 0.000 0.204 83 K C 2.387 178.980 176.600 -0.012 0.000 1.050 83 K CA 1.352 57.603 56.287 -0.059 0.000 0.942 83 K CB -0.438 32.015 32.500 -0.079 0.000 0.724 83 K HN 0.590 nan 8.250 nan 0.000 0.446 84 A N 1.116 123.944 122.820 0.013 0.000 1.969 84 A HA -0.092 4.228 4.320 0.000 0.000 0.218 84 A C 2.021 179.643 177.584 0.063 0.000 1.169 84 A CA 1.081 53.173 52.037 0.092 0.000 0.635 84 A CB -0.419 18.724 19.000 0.238 0.000 0.810 84 A HN 0.149 nan 8.150 nan 0.000 0.445 85 L N -0.741 120.507 121.223 0.043 0.000 2.109 85 L HA -0.109 4.231 4.340 0.000 0.000 0.207 85 L C 2.785 179.666 176.870 0.018 0.000 1.086 85 L CA 1.227 56.087 54.840 0.034 0.000 0.760 85 L CB -0.290 41.787 42.059 0.030 0.000 0.910 85 L HN 0.300 nan 8.230 nan 0.000 0.437 86 S N -0.092 115.611 115.700 0.006 0.000 2.382 86 S HA -0.157 4.313 4.470 0.000 0.000 0.228 86 S C 2.172 176.775 174.600 0.004 0.000 1.027 86 S CA 1.187 59.386 58.200 -0.001 0.000 0.991 86 S CB -0.224 62.969 63.200 -0.012 0.000 0.823 86 S HN 0.498 nan 8.310 nan 0.000 0.469 87 A N 1.378 124.205 122.820 0.012 0.000 1.930 87 A HA 0.156 4.476 4.320 0.000 0.000 0.217 87 A C 2.306 179.900 177.584 0.016 0.000 1.175 87 A CA 1.571 53.617 52.037 0.016 0.000 0.627 87 A CB -0.903 18.113 19.000 0.027 0.000 0.815 87 A HN 0.506 nan 8.150 nan 0.000 0.443 88 A N -0.173 122.660 122.820 0.021 0.000 1.969 88 A HA -0.118 4.202 4.320 0.000 0.000 0.218 88 A C 2.070 179.659 177.584 0.009 0.000 1.169 88 A CA 1.657 53.705 52.037 0.018 0.000 0.635 88 A CB -0.372 18.643 19.000 0.025 0.000 0.810 88 A HN 0.535 nan 8.150 nan 0.000 0.445 89 K N -0.349 120.054 120.400 0.005 0.000 2.097 89 K HA -0.067 4.254 4.320 0.000 0.000 0.206 89 K C 1.810 178.406 176.600 -0.007 0.000 1.049 89 K CA 1.208 57.493 56.287 -0.003 0.000 0.933 89 K CB -0.238 32.259 32.500 -0.005 0.000 0.717 89 K HN 0.427 nan 8.250 nan 0.000 0.442 90 A N 0.584 123.402 122.820 -0.003 0.000 2.278 90 A HA 0.068 4.388 4.320 0.000 0.000 0.212 90 A C 0.576 178.159 177.584 -0.002 0.000 1.213 90 A CA 0.045 52.079 52.037 -0.005 0.000 0.840 90 A CB 0.171 19.169 19.000 -0.003 0.000 0.866 90 A HN 0.127 nan 8.150 nan 0.000 0.489 91 S N -1.578 114.122 115.700 0.001 0.000 2.570 91 S HA 0.476 4.946 4.470 0.000 0.000 0.286 91 S C 0.760 175.363 174.600 0.004 0.000 1.099 91 S CA 0.318 58.520 58.200 0.004 0.000 0.913 91 S CB 1.533 64.738 63.200 0.009 0.000 1.085 91 S HN 0.502 nan 8.310 nan 0.000 0.480 92 T N -0.747 113.812 114.554 0.008 0.000 3.054 92 T HA 0.247 4.598 4.350 0.000 0.000 0.255 92 T C 0.005 174.717 174.700 0.019 0.000 1.035 92 T CA -0.198 61.910 62.100 0.013 0.000 0.941 92 T CB -0.139 68.738 68.868 0.016 0.000 1.026 92 T HN 0.475 nan 8.240 nan 0.000 0.533 93 D N 2.817 123.227 120.400 0.016 0.000 2.325 93 D HA 0.253 4.893 4.640 0.000 0.000 0.251 93 D C -1.747 174.562 176.300 0.016 0.000 1.196 93 D CA -2.472 51.538 54.000 0.016 0.000 0.866 93 D CB 1.855 42.662 40.800 0.012 0.000 1.101 93 D HN -0.008 nan 8.370 nan 0.000 0.476 94 P HA -0.116 nan 4.420 nan 0.000 0.220 94 P C 0.846 178.153 177.300 0.011 0.000 1.144 94 P CA 1.085 64.195 63.100 0.017 0.000 0.800 94 P CB 0.236 31.947 31.700 0.018 0.000 0.772 95 A N -0.383 122.442 122.820 0.008 0.000 1.972 95 A HA -0.183 4.137 4.320 0.000 0.000 0.219 95 A C 2.234 179.820 177.584 0.003 0.000 1.169 95 A CA 2.320 54.358 52.037 0.002 0.000 0.635 95 A CB -1.846 17.154 19.000 0.000 0.000 0.810 95 A HN 0.341 nan 8.150 nan 0.000 0.446 96 T N -2.924 111.636 114.554 0.011 0.000 2.857 96 T HA 0.052 4.402 4.350 0.000 0.000 0.266 96 T C 1.909 176.623 174.700 0.024 0.000 1.048 96 T CA 1.483 63.595 62.100 0.019 0.000 1.139 96 T CB -0.819 68.062 68.868 0.021 0.000 0.874 96 T HN 0.366 nan 8.240 nan 0.000 0.455 97 G N 0.899 109.711 108.800 0.020 0.000 2.402 97 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 97 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 97 G C 1.653 176.564 174.900 0.019 0.000 1.162 97 G CA 0.912 46.026 45.100 0.024 0.000 0.777 97 G HN 0.532 nan 8.290 nan 0.000 0.539 98 Q N 0.661 120.465 119.800 0.006 0.000 2.119 98 Q HA -0.007 4.333 4.340 0.000 0.000 0.201 98 Q C 2.349 178.332 176.000 -0.029 0.000 0.972 98 Q CA 1.766 57.564 55.803 -0.008 0.000 0.847 98 Q CB -0.330 28.400 28.738 -0.014 0.000 0.903 98 Q HN 0.539 nan 8.270 nan 0.000 0.433 99 K N -0.823 119.558 120.400 -0.032 0.000 2.063 99 K HA -0.139 4.181 4.320 0.000 0.000 0.208 99 K C 1.833 178.409 176.600 -0.040 0.000 1.048 99 K CA 1.278 57.516 56.287 -0.082 0.000 0.928 99 K CB -0.285 32.194 32.500 -0.035 0.000 0.713 99 K HN 0.257 nan 8.250 nan 0.000 0.442 100 A N 1.172 124.031 122.820 0.065 0.000 1.898 100 A HA -0.105 4.215 4.320 0.000 0.000 0.216 100 A C 2.092 179.738 177.584 0.104 0.000 1.181 100 A CA 1.174 53.296 52.037 0.142 0.000 0.620 100 A CB -0.542 18.520 19.000 0.102 0.000 0.819 100 A HN 0.320 nan 8.150 nan 0.000 0.442 101 L N -0.445 120.805 121.223 0.045 0.000 2.083 101 L HA -0.191 4.149 4.340 0.000 0.000 0.209 101 L C 1.999 178.880 176.870 0.018 0.000 1.083 101 L CA 1.316 56.175 54.840 0.033 0.000 0.752 101 L CB -0.562 41.507 42.059 0.016 0.000 0.899 101 L HN 0.315 nan 8.230 nan 0.000 0.433 102 D N -0.853 119.523 120.400 -0.040 0.000 2.117 102 D HA -0.197 4.443 4.640 0.000 0.000 0.198 102 D C 2.080 178.349 176.300 -0.051 0.000 0.982 102 D CA 1.392 55.336 54.000 -0.093 0.000 0.828 102 D CB -0.191 40.483 40.800 -0.209 0.000 0.967 102 D HN 0.249 nan 8.370 nan 0.000 0.464 103 Y N 1.006 121.318 120.300 0.019 0.000 2.181 103 Y HA -0.045 4.505 4.550 -0.000 0.000 0.288 103 Y C 2.452 178.368 175.900 0.027 0.000 1.146 103 Y CA 0.272 58.385 58.100 0.022 0.000 1.164 103 Y CB -0.589 37.882 38.460 0.018 0.000 0.982 103 Y HN -0.024 nan 8.280 nan 0.000 0.515 104 I N -0.634 120.048 120.570 0.187 0.000 2.264 104 I HA -0.343 3.828 4.170 0.000 0.000 0.248 104 I C 2.517 178.691 176.117 0.094 0.000 1.111 104 I CA 1.218 62.588 61.300 0.116 0.000 1.382 104 I CB -0.592 37.456 38.000 0.080 0.000 1.060 104 I HN 0.166 nan 8.210 nan 0.000 0.418 105 A N 0.082 122.951 122.820 0.081 0.000 1.933 105 A HA -0.241 4.079 4.320 0.000 0.000 0.218 105 A C 2.258 179.895 177.584 0.088 0.000 1.175 105 A CA 1.453 53.534 52.037 0.073 0.000 0.628 105 A CB -0.498 18.529 19.000 0.046 0.000 0.814 105 A HN 0.474 nan 8.150 nan 0.000 0.444 106 Q N -0.638 119.220 119.800 0.096 0.000 2.079 106 Q HA -0.069 4.271 4.340 0.000 0.000 0.200 106 Q C 2.005 178.058 176.000 0.087 0.000 0.974 106 Q CA 1.418 57.278 55.803 0.095 0.000 0.840 106 Q CB -0.271 28.544 28.738 0.127 0.000 0.898 106 Q HN 0.751 nan 8.270 nan 0.000 0.430 107 I N 0.691 121.325 120.570 0.105 0.000 2.315 107 I HA -0.256 3.915 4.170 0.000 0.000 0.248 107 I C 1.973 178.173 176.117 0.138 0.000 1.117 107 I CA 1.271 62.639 61.300 0.112 0.000 1.404 107 I CB -0.227 37.854 38.000 0.135 0.000 1.071 107 I HN 0.210 nan 8.210 nan 0.000 0.419 108 D N 1.089 121.560 120.400 0.119 0.000 2.123 108 D HA -0.208 4.432 4.640 0.000 0.000 0.196 108 D C 2.163 178.633 176.300 0.285 0.000 0.992 108 D CA 1.499 55.595 54.000 0.159 0.000 0.833 108 D CB 0.135 41.042 40.800 0.180 0.000 0.954 108 D HN 0.170 nan 8.370 nan 0.000 0.455 109 K N -0.236 120.286 120.400 0.204 0.000 2.057 109 K HA -0.062 4.258 4.320 0.000 0.000 0.206 109 K C 2.256 178.913 176.600 0.096 0.000 1.050 109 K CA 0.979 57.376 56.287 0.183 0.000 0.935 109 K CB -0.065 32.498 32.500 0.105 0.000 0.715 109 K HN 0.290 nan 8.250 nan 0.000 0.439 110 I N 0.374 120.937 120.570 -0.013 0.000 2.315 110 I HA -0.249 3.921 4.170 0.000 0.000 0.248 110 I C 2.216 178.262 176.117 -0.118 0.000 1.117 110 I CA 0.888 62.038 61.300 -0.250 0.000 1.404 110 I CB -0.227 37.516 38.000 -0.429 0.000 1.071 110 I HN 0.065 nan 8.210 nan 0.000 0.419 111 F N 1.203 121.103 119.950 -0.082 0.000 2.043 111 F HA -0.275 4.253 4.527 0.001 0.000 0.297 111 F C 2.078 177.661 175.800 -0.362 0.000 1.121 111 F CA 1.779 59.634 58.000 -0.242 0.000 1.199 111 F CB -0.650 38.027 39.000 -0.539 0.000 0.968 111 F HN -0.008 nan 8.300 nan 0.000 0.478 112 W N 0.640 121.922 121.300 -0.030 0.000 2.392 112 W HA -0.113 4.547 4.660 -0.000 0.000 0.279 112 W C 2.424 178.853 176.519 -0.151 0.000 1.225 112 W CA 0.772 58.039 57.345 -0.129 0.000 1.233 112 W CB -0.300 29.181 29.460 0.035 0.000 1.122 112 W HN 0.004 nan 8.180 nan 0.000 0.561 113 E N -0.168 120.060 120.200 0.047 0.000 2.072 113 E HA -0.160 4.190 4.350 0.000 0.000 0.191 113 E C 2.263 178.853 176.600 -0.016 0.000 0.985 113 E CA 2.114 58.534 56.400 0.032 0.000 0.801 113 E CB -0.837 28.871 29.700 0.014 0.000 0.750 113 E HN 0.351 nan 8.360 nan 0.000 0.452 114 T N -0.573 113.893 114.554 -0.146 0.000 2.867 114 T HA -0.052 4.298 4.350 0.000 0.000 0.268 114 T C 1.711 176.321 174.700 -0.149 0.000 1.057 114 T CA 0.708 62.702 62.100 -0.176 0.000 1.136 114 T CB 0.060 68.640 68.868 -0.480 0.000 0.874 114 T HN -0.077 nan 8.240 nan 0.000 0.466 115 K N 1.480 121.727 120.400 -0.255 0.000 2.097 115 K HA 0.057 4.377 4.320 0.000 0.000 0.205 115 K C 2.238 178.833 176.600 -0.008 0.000 1.050 115 K CA 1.025 57.202 56.287 -0.184 0.000 0.938 115 K CB -0.135 32.185 32.500 -0.300 0.000 0.718 115 K HN 0.483 nan 8.250 nan 0.000 0.442 116 K N 0.545 120.964 120.400 0.032 0.000 2.305 116 K HA 0.094 4.414 4.320 0.000 0.000 0.199 116 K C 1.176 177.804 176.600 0.047 0.000 1.047 116 K CA 0.117 56.439 56.287 0.058 0.000 0.976 116 K CB 0.104 32.648 32.500 0.074 0.000 0.765 116 K HN 0.040 nan 8.250 nan 0.000 0.474 117 A N 0.000 122.847 122.820 0.045 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 19.046 19.000 0.077 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486