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 3bbx_1_Q DATA FIRST_RESID 1 DATA SEQUENCE ARVKRGVIAR ARHKKILKQA KGYYGARSRV YRVAFQAVIK AGQYAYRDRR DATA SEQUENCE QRKRQFRQLW IARINAAARQ NGISYSKFIN GLKKASVEID RKILADIAVF DATA SEQUENCE DKVAFTALVE KAKAALA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.580 177.584 -0.006 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 R N 0.399 120.895 120.500 -0.006 0.000 2.435 2 R HA 0.458 4.798 4.340 -0.000 0.000 0.308 2 R C 0.781 177.076 176.300 -0.009 0.000 0.975 2 R CA -0.339 55.756 56.100 -0.008 0.000 0.867 2 R CB 1.820 32.115 30.300 -0.009 0.000 1.171 2 R HN 0.096 nan 8.270 nan 0.000 0.470 3 V N 1.689 121.597 119.914 -0.010 0.000 2.283 3 V HA -0.137 3.983 4.120 -0.000 0.000 0.243 3 V C 0.947 177.033 176.094 -0.013 0.000 1.039 3 V CA 0.723 63.017 62.300 -0.010 0.000 1.016 3 V CB -0.478 31.338 31.823 -0.012 0.000 0.650 3 V HN 0.792 nan 8.190 nan 0.000 0.449 4 K N 0.316 120.706 120.400 -0.016 0.000 3.602 4 K HA -0.274 4.046 4.320 -0.000 0.000 0.274 4 K C 1.139 177.724 176.600 -0.024 0.000 0.864 4 K CA 0.507 56.782 56.287 -0.020 0.000 0.682 4 K CB -1.071 31.418 32.500 -0.018 0.000 1.576 4 K HN 0.491 nan 8.250 nan 0.000 0.447 5 R N -0.885 119.600 120.500 -0.027 0.000 2.178 5 R HA -0.269 4.071 4.340 -0.000 0.000 0.257 5 R C 2.280 178.553 176.300 -0.045 0.000 1.163 5 R CA 1.674 57.755 56.100 -0.032 0.000 0.981 5 R CB -0.543 29.735 30.300 -0.036 0.000 0.878 5 R HN 0.650 nan 8.270 nan 0.000 0.454 6 G N 1.274 110.043 108.800 -0.051 0.000 2.597 6 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.222 6 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.222 6 G C 1.531 176.398 174.900 -0.054 0.000 1.135 6 G CA 1.635 46.697 45.100 -0.062 0.000 0.759 6 G HN 0.373 nan 8.290 nan 0.000 0.595 7 V N 0.583 120.475 119.914 -0.037 0.000 2.370 7 V HA -0.243 3.877 4.120 -0.000 0.000 0.252 7 V C 2.521 178.602 176.094 -0.022 0.000 1.068 7 V CA 2.456 64.740 62.300 -0.026 0.000 1.061 7 V CB -0.548 31.264 31.823 -0.018 0.000 0.656 7 V HN 0.715 nan 8.190 nan 0.000 0.455 8 I N -2.680 117.877 120.570 -0.021 0.000 4.312 8 I HA 0.589 4.759 4.170 -0.000 0.000 0.324 8 I C 2.388 178.496 176.117 -0.016 0.000 1.298 8 I CA 0.590 61.885 61.300 -0.007 0.000 1.231 8 I CB -0.235 37.769 38.000 0.008 0.000 1.152 8 I HN 0.176 nan 8.210 nan 0.000 0.421 9 A N 2.642 125.434 122.820 -0.048 0.000 1.893 9 A HA -0.387 3.933 4.320 -0.000 0.000 0.222 9 A C 2.454 179.938 177.584 -0.167 0.000 1.309 9 A CA 3.250 55.218 52.037 -0.114 0.000 0.681 9 A CB -0.999 17.906 19.000 -0.157 0.000 0.842 9 A HN 0.568 nan 8.150 nan 0.000 0.468 10 R N -0.454 119.957 120.500 -0.148 0.000 2.082 10 R HA -0.060 4.280 4.340 -0.000 0.000 0.234 10 R C 2.359 178.643 176.300 -0.026 0.000 1.136 10 R CA 2.328 58.353 56.100 -0.124 0.000 0.935 10 R CB -1.069 29.181 30.300 -0.083 0.000 0.842 10 R HN 0.513 nan 8.270 nan 0.000 0.430 11 A N 0.219 123.037 122.820 -0.002 0.000 1.927 11 A HA -0.265 4.055 4.320 -0.000 0.000 0.220 11 A C 2.267 179.893 177.584 0.070 0.000 1.185 11 A CA 2.086 54.140 52.037 0.029 0.000 0.639 11 A CB -0.602 18.411 19.000 0.021 0.000 0.820 11 A HN 0.376 nan 8.150 nan 0.000 0.451 12 R N -1.409 119.154 120.500 0.103 0.000 2.061 12 R HA -0.106 4.234 4.340 -0.000 0.000 0.230 12 R C 2.193 178.620 176.300 0.211 0.000 1.140 12 R CA 1.971 58.165 56.100 0.157 0.000 0.940 12 R CB -0.579 29.828 30.300 0.178 0.000 0.839 12 R HN 0.685 nan 8.270 nan 0.000 0.429 13 H N 0.208 119.265 119.070 -0.022 0.000 2.289 13 H HA -0.136 4.420 4.556 -0.000 0.000 0.296 13 H C 1.847 177.232 175.328 0.094 0.000 1.091 13 H CA 1.880 57.942 56.048 0.023 0.000 1.274 13 H CB -0.266 29.417 29.762 -0.131 0.000 1.364 13 H HN 0.144 nan 8.280 nan 0.000 0.490 14 K N 0.869 121.376 120.400 0.178 0.000 2.089 14 K HA -0.258 4.062 4.320 -0.000 0.000 0.210 14 K C 2.218 178.866 176.600 0.080 0.000 1.048 14 K CA 1.744 58.090 56.287 0.099 0.000 0.926 14 K CB -0.050 32.483 32.500 0.054 0.000 0.714 14 K HN 0.220 nan 8.250 nan 0.000 0.448 15 K N 0.869 121.318 120.400 0.083 0.000 1.987 15 K HA -0.220 4.100 4.320 -0.000 0.000 0.216 15 K C 2.143 178.766 176.600 0.039 0.000 1.051 15 K CA 2.382 58.702 56.287 0.054 0.000 0.942 15 K CB -0.372 32.162 32.500 0.057 0.000 0.722 15 K HN 0.237 nan 8.250 nan 0.000 0.444 16 I N -0.253 120.354 120.570 0.062 0.000 2.315 16 I HA -0.136 4.034 4.170 -0.000 0.000 0.248 16 I C 2.131 178.249 176.117 0.002 0.000 1.117 16 I CA 0.992 62.300 61.300 0.014 0.000 1.404 16 I CB -0.691 37.316 38.000 0.013 0.000 1.071 16 I HN 0.071 nan 8.210 nan 0.000 0.419 17 L N 0.946 122.205 121.223 0.060 0.000 2.351 17 L HA -0.110 4.230 4.340 -0.000 0.000 0.220 17 L C 1.854 178.709 176.870 -0.025 0.000 1.127 17 L CA 1.481 56.340 54.840 0.032 0.000 0.786 17 L CB -1.031 41.082 42.059 0.090 0.000 0.914 17 L HN 0.290 nan 8.230 nan 0.000 0.443 18 K N 0.158 120.546 120.400 -0.020 0.000 3.277 18 K HA -0.046 4.274 4.320 -0.000 0.000 0.291 18 K C -0.070 176.483 176.600 -0.078 0.000 0.994 18 K CA -0.051 56.214 56.287 -0.036 0.000 1.147 18 K CB -0.158 32.333 32.500 -0.015 0.000 1.185 18 K HN 0.183 nan 8.250 nan 0.000 0.422 19 Q N 0.470 120.183 119.800 -0.145 0.000 2.835 19 Q HA 0.134 4.474 4.340 -0.000 0.000 0.235 19 Q C 0.870 176.732 176.000 -0.231 0.000 1.313 19 Q CA -0.078 55.572 55.803 -0.255 0.000 1.053 19 Q CB 0.627 29.055 28.738 -0.517 0.000 1.443 19 Q HN 0.394 nan 8.270 nan 0.000 0.576 20 A N 2.646 125.399 122.820 -0.112 0.000 1.887 20 A HA -0.375 3.945 4.320 -0.000 0.000 0.225 20 A C 1.981 179.532 177.584 -0.056 0.000 1.464 20 A CA 2.376 54.377 52.037 -0.059 0.000 0.717 20 A CB -0.438 18.551 19.000 -0.018 0.000 0.848 20 A HN 0.618 nan 8.150 nan 0.000 0.477 21 K N -2.106 118.277 120.400 -0.028 0.000 2.207 21 K HA -0.244 4.076 4.320 -0.000 0.000 0.208 21 K C 1.556 178.185 176.600 0.049 0.000 1.046 21 K CA 1.648 57.978 56.287 0.071 0.000 0.929 21 K CB -0.539 32.130 32.500 0.282 0.000 0.720 21 K HN 1.143 nan 8.250 nan 0.000 0.463 22 G N -1.150 107.574 108.800 -0.126 0.000 2.377 22 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.250 22 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.250 22 G C 0.384 175.314 174.900 0.051 0.000 1.039 22 G CA 0.725 45.780 45.100 -0.075 0.000 0.625 22 G HN 0.256 nan 8.290 nan 0.000 0.526 23 Y N -2.580 117.760 120.300 0.066 0.000 2.709 23 Y HA -0.265 4.285 4.550 -0.000 0.000 0.481 23 Y C 0.737 176.758 175.900 0.202 0.000 1.059 23 Y CA 2.298 60.456 58.100 0.097 0.000 3.016 23 Y CB -1.756 36.746 38.460 0.071 0.000 1.024 23 Y HN 1.657 nan 8.280 nan 0.000 0.589 24 Y N -0.411 120.008 120.300 0.198 0.000 2.365 24 Y HA 0.426 4.976 4.550 -0.000 0.000 0.327 24 Y C 0.476 176.421 175.900 0.075 0.000 1.356 24 Y CA 0.264 58.426 58.100 0.102 0.000 1.331 24 Y CB 0.450 38.957 38.460 0.079 0.000 1.298 24 Y HN 1.132 nan 8.280 nan 0.000 0.456 25 G N 3.254 111.630 108.800 -0.707 0.000 2.632 25 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.322 25 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.322 25 G C 1.384 176.154 174.900 -0.217 0.000 1.326 25 G CA 1.503 46.276 45.100 -0.545 0.000 0.986 25 G HN 1.936 nan 8.290 nan 0.000 0.541 26 A N -0.500 122.226 122.820 -0.156 0.000 2.104 26 A HA -0.151 4.169 4.320 -0.000 0.000 0.223 26 A C 2.263 179.829 177.584 -0.030 0.000 1.164 26 A CA 2.316 54.313 52.037 -0.066 0.000 0.659 26 A CB -0.433 18.542 19.000 -0.041 0.000 0.808 26 A HN 0.652 nan 8.150 nan 0.000 0.465 27 R N -0.372 120.128 120.500 -0.000 0.000 2.366 27 R HA -0.034 4.306 4.340 -0.000 0.000 0.201 27 R C 1.055 177.338 176.300 -0.027 0.000 1.057 27 R CA 0.899 57.038 56.100 0.065 0.000 1.086 27 R CB -0.166 30.281 30.300 0.246 0.000 0.914 27 R HN 0.802 nan 8.270 nan 0.000 0.476 28 S N -2.314 113.354 115.700 -0.054 0.000 3.352 28 S HA 0.124 4.594 4.470 -0.000 0.000 0.242 28 S C 1.467 176.045 174.600 -0.037 0.000 1.075 28 S CA -0.728 57.419 58.200 -0.087 0.000 1.026 28 S CB 0.048 63.190 63.200 -0.098 0.000 1.009 28 S HN 0.016 nan 8.310 nan 0.000 0.429 29 R N 1.589 122.071 120.500 -0.031 0.000 2.081 29 R HA 0.226 4.566 4.340 -0.000 0.000 0.235 29 R C 0.365 176.678 176.300 0.021 0.000 1.131 29 R CA 0.949 57.043 56.100 -0.011 0.000 0.960 29 R CB -0.627 29.656 30.300 -0.030 0.000 0.856 29 R HN 0.421 nan 8.270 nan 0.000 0.436 30 V N 0.946 120.871 119.914 0.019 0.000 2.472 30 V HA 0.024 4.144 4.120 -0.000 0.000 0.290 30 V C 0.884 177.026 176.094 0.081 0.000 1.037 30 V CA -0.639 61.695 62.300 0.057 0.000 0.908 30 V CB 1.372 33.214 31.823 0.031 0.000 0.985 30 V HN 0.223 nan 8.190 nan 0.000 0.454 31 Y N 5.486 125.799 120.300 0.022 0.000 2.298 31 Y HA -0.287 4.263 4.550 -0.000 0.000 0.287 31 Y C 2.396 178.293 175.900 -0.005 0.000 1.164 31 Y CA 2.218 60.316 58.100 -0.004 0.000 1.229 31 Y CB -0.261 38.181 38.460 -0.030 0.000 0.977 31 Y HN 0.793 nan 8.280 nan 0.000 0.538 32 R N 0.260 120.713 120.500 -0.078 0.000 2.154 32 R HA -0.196 4.144 4.340 -0.000 0.000 0.248 32 R C 2.091 178.296 176.300 -0.159 0.000 1.155 32 R CA 1.832 57.857 56.100 -0.125 0.000 0.979 32 R CB -1.890 28.390 30.300 -0.033 0.000 0.869 32 R HN 0.336 nan 8.270 nan 0.000 0.452 33 V N 0.696 120.536 119.914 -0.124 0.000 2.214 33 V HA -0.214 3.906 4.120 -0.000 0.000 0.245 33 V C 2.067 178.093 176.094 -0.112 0.000 1.047 33 V CA 2.392 64.646 62.300 -0.076 0.000 0.998 33 V CB -1.226 30.572 31.823 -0.042 0.000 0.633 33 V HN 0.743 nan 8.190 nan 0.000 0.446 34 A N 0.228 122.934 122.820 -0.189 0.000 2.765 34 A HA -0.380 3.940 4.320 -0.000 0.000 0.248 34 A C 1.799 179.327 177.584 -0.093 0.000 1.114 34 A CA 3.029 54.959 52.037 -0.179 0.000 1.090 34 A CB -1.849 16.980 19.000 -0.285 0.000 0.541 34 A HN 0.750 nan 8.150 nan 0.000 0.446 35 F N -0.431 119.363 119.950 -0.260 0.000 2.481 35 F HA -0.167 4.360 4.527 -0.000 0.000 0.297 35 F C 2.578 178.300 175.800 -0.131 0.000 1.095 35 F CA 1.479 59.383 58.000 -0.159 0.000 1.465 35 F CB -0.231 38.686 39.000 -0.138 0.000 1.098 35 F HN 0.467 nan 8.300 nan 0.000 0.585 36 Q N 0.004 119.821 119.800 0.028 0.000 2.084 36 Q HA 0.097 4.437 4.340 -0.000 0.000 0.194 36 Q C 2.264 178.243 176.000 -0.034 0.000 0.969 36 Q CA 1.433 57.230 55.803 -0.009 0.000 0.829 36 Q CB -0.215 28.508 28.738 -0.026 0.000 0.904 36 Q HN 0.258 nan 8.270 nan 0.000 0.464 37 A N -0.945 121.865 122.820 -0.017 0.000 1.909 37 A HA 0.059 4.379 4.320 -0.000 0.000 0.209 37 A C 2.031 179.635 177.584 0.033 0.000 1.247 37 A CA 0.661 52.705 52.037 0.011 0.000 0.660 37 A CB -0.900 18.177 19.000 0.128 0.000 0.910 37 A HN 0.236 nan 8.150 nan 0.000 0.465 38 V N 0.369 120.308 119.914 0.042 0.000 2.546 38 V HA -0.240 3.880 4.120 -0.000 0.000 0.254 38 V C 2.166 178.222 176.094 -0.064 0.000 1.076 38 V CA 1.999 64.307 62.300 0.014 0.000 1.087 38 V CB -0.393 31.382 31.823 -0.080 0.000 0.674 38 V HN 0.560 nan 8.190 nan 0.000 0.470 39 I N -1.128 119.379 120.570 -0.104 0.000 2.333 39 I HA -0.103 4.067 4.170 -0.000 0.000 0.246 39 I C 2.563 178.609 176.117 -0.120 0.000 1.106 39 I CA 0.963 62.188 61.300 -0.125 0.000 1.411 39 I CB -0.258 37.682 38.000 -0.099 0.000 1.082 39 I HN 0.193 nan 8.210 nan 0.000 0.420 40 K N 1.029 121.330 120.400 -0.164 0.000 2.026 40 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 40 K C 2.122 178.536 176.600 -0.310 0.000 1.048 40 K CA 1.586 57.672 56.287 -0.335 0.000 0.929 40 K CB -0.510 31.717 32.500 -0.456 0.000 0.713 40 K HN 0.302 nan 8.250 nan 0.000 0.439 41 A N 0.639 123.361 122.820 -0.163 0.000 1.903 41 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 41 A C 2.441 180.031 177.584 0.010 0.000 1.191 41 A CA 2.477 54.488 52.037 -0.042 0.000 0.638 41 A CB -1.241 17.792 19.000 0.055 0.000 0.823 41 A HN 0.436 nan 8.150 nan 0.000 0.451 42 G N -1.158 107.637 108.800 -0.008 0.000 2.422 42 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 42 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 42 G C 1.615 176.562 174.900 0.078 0.000 1.146 42 G CA 1.028 46.143 45.100 0.026 0.000 0.769 42 G HN 0.694 nan 8.290 nan 0.000 0.547 43 Q N -0.648 119.175 119.800 0.039 0.000 1.994 43 Q HA -0.018 4.322 4.340 -0.000 0.000 0.198 43 Q C 2.328 178.470 176.000 0.237 0.000 0.976 43 Q CA 1.047 56.916 55.803 0.110 0.000 0.828 43 Q CB -0.388 28.363 28.738 0.022 0.000 0.894 43 Q HN 0.664 nan 8.270 nan 0.000 0.432 44 Y N 0.566 120.883 120.300 0.027 0.000 2.256 44 Y HA -0.272 4.278 4.550 -0.000 0.000 0.288 44 Y C 2.500 178.394 175.900 -0.009 0.000 1.155 44 Y CA 0.099 58.198 58.100 -0.001 0.000 1.203 44 Y CB -0.036 38.406 38.460 -0.030 0.000 0.980 44 Y HN 0.239 nan 8.280 nan 0.000 0.530 45 A N -0.246 122.682 122.820 0.179 0.000 1.854 45 A HA -0.244 4.076 4.320 -0.000 0.000 0.214 45 A C 1.863 179.471 177.584 0.039 0.000 1.192 45 A CA 1.206 53.294 52.037 0.085 0.000 0.611 45 A CB -1.383 17.665 19.000 0.079 0.000 0.832 45 A HN 0.550 nan 8.150 nan 0.000 0.442 46 Y N 0.577 120.901 120.300 0.040 0.000 2.132 46 Y HA -0.304 4.246 4.550 -0.000 0.000 0.280 46 Y C 2.387 178.298 175.900 0.020 0.000 1.193 46 Y CA 2.454 60.570 58.100 0.026 0.000 1.157 46 Y CB -0.061 38.414 38.460 0.024 0.000 0.966 46 Y HN 0.167 nan 8.280 nan 0.000 0.511 47 R N 0.025 120.428 120.500 -0.161 0.000 2.112 47 R HA 0.004 4.344 4.340 -0.000 0.000 0.216 47 R C 1.777 177.968 176.300 -0.182 0.000 1.080 47 R CA 1.236 57.222 56.100 -0.189 0.000 0.996 47 R CB -0.895 29.398 30.300 -0.011 0.000 0.902 47 R HN 0.365 nan 8.270 nan 0.000 0.449 48 D N 0.141 120.462 120.400 -0.133 0.000 2.144 48 D HA -0.143 4.497 4.640 -0.000 0.000 0.199 48 D C 1.915 178.122 176.300 -0.155 0.000 0.984 48 D CA 1.084 54.999 54.000 -0.141 0.000 0.834 48 D CB -0.039 40.690 40.800 -0.118 0.000 0.955 48 D HN -0.031 nan 8.370 nan 0.000 0.465 49 R N 0.490 120.899 120.500 -0.152 0.000 2.081 49 R HA 0.004 4.344 4.340 -0.000 0.000 0.235 49 R C 2.122 178.342 176.300 -0.134 0.000 1.131 49 R CA 1.267 57.289 56.100 -0.130 0.000 0.960 49 R CB -0.067 30.170 30.300 -0.106 0.000 0.856 49 R HN 0.063 nan 8.270 nan 0.000 0.436 50 R N 0.106 120.499 120.500 -0.179 0.000 2.119 50 R HA -0.102 4.238 4.340 -0.000 0.000 0.222 50 R C 2.051 178.285 176.300 -0.111 0.000 1.088 50 R CA 1.482 57.496 56.100 -0.142 0.000 0.984 50 R CB -0.021 30.164 30.300 -0.193 0.000 0.884 50 R HN 0.479 nan 8.270 nan 0.000 0.447 51 Q N -0.850 118.871 119.800 -0.132 0.000 2.378 51 Q HA -0.068 4.272 4.340 -0.000 0.000 0.205 51 Q C 1.736 177.656 176.000 -0.133 0.000 0.954 51 Q CA 0.696 56.432 55.803 -0.111 0.000 0.901 51 Q CB 0.069 28.738 28.738 -0.114 0.000 0.981 51 Q HN 0.022 nan 8.270 nan 0.000 0.483 52 R N 1.055 121.455 120.500 -0.167 0.000 2.115 52 R HA 0.004 4.344 4.340 -0.000 0.000 0.226 52 R C 1.444 177.622 176.300 -0.204 0.000 1.100 52 R CA 1.218 57.164 56.100 -0.257 0.000 0.980 52 R CB 0.028 30.141 30.300 -0.311 0.000 0.875 52 R HN 0.150 nan 8.270 nan 0.000 0.445 53 K N 0.313 120.674 120.400 -0.065 0.000 2.144 53 K HA -0.217 4.103 4.320 -0.000 0.000 0.209 53 K C 1.934 178.595 176.600 0.101 0.000 1.047 53 K CA 2.120 58.444 56.287 0.063 0.000 0.927 53 K CB -0.214 32.330 32.500 0.073 0.000 0.716 53 K HN 0.346 nan 8.250 nan 0.000 0.454 54 R N 0.007 120.522 120.500 0.023 0.000 2.112 54 R HA -0.011 4.329 4.340 -0.000 0.000 0.216 54 R C 2.093 178.390 176.300 -0.005 0.000 1.080 54 R CA 1.064 57.192 56.100 0.046 0.000 0.996 54 R CB -0.433 29.878 30.300 0.017 0.000 0.902 54 R HN 0.099 nan 8.270 nan 0.000 0.449 55 Q N 0.101 119.826 119.800 -0.126 0.000 2.234 55 Q HA -0.104 4.236 4.340 -0.000 0.000 0.206 55 Q C 1.174 177.074 176.000 -0.167 0.000 0.980 55 Q CA 1.665 57.351 55.803 -0.194 0.000 0.869 55 Q CB -0.036 28.502 28.738 -0.332 0.000 0.912 55 Q HN 0.307 nan 8.270 nan 0.000 0.436 56 F N -0.917 118.901 119.950 -0.218 0.000 2.317 56 F HA 0.145 4.672 4.527 -0.000 0.000 0.293 56 F C 2.247 177.780 175.800 -0.446 0.000 1.085 56 F CA 0.777 58.476 58.000 -0.501 0.000 1.390 56 F CB -0.421 38.114 39.000 -0.774 0.000 1.077 56 F HN 0.029 nan 8.300 nan 0.000 0.517 57 R N 0.489 121.116 120.500 0.210 0.000 2.091 57 R HA -0.197 4.143 4.340 -0.000 0.000 0.238 57 R C 2.241 178.700 176.300 0.265 0.000 1.136 57 R CA 1.640 58.056 56.100 0.526 0.000 0.959 57 R CB -0.485 30.063 30.300 0.412 0.000 0.856 57 R HN 0.278 nan 8.270 nan 0.000 0.437 58 Q N -0.072 119.796 119.800 0.113 0.000 2.181 58 Q HA -0.197 4.143 4.340 -0.000 0.000 0.205 58 Q C 1.897 177.904 176.000 0.012 0.000 0.980 58 Q CA 1.599 57.425 55.803 0.038 0.000 0.862 58 Q CB -0.000 28.735 28.738 -0.005 0.000 0.905 58 Q HN 0.377 nan 8.270 nan 0.000 0.429 59 L N -0.693 120.530 121.223 0.000 0.000 2.102 59 L HA -0.064 4.276 4.340 -0.000 0.000 0.202 59 L C 1.892 178.766 176.870 0.006 0.000 1.076 59 L CA 1.249 56.062 54.840 -0.045 0.000 0.761 59 L CB -0.655 41.343 42.059 -0.102 0.000 0.921 59 L HN 0.288 nan 8.230 nan 0.000 0.444 60 W N 1.107 122.427 121.300 0.033 0.000 2.302 60 W HA -0.267 4.393 4.660 -0.000 0.000 0.320 60 W C 2.673 179.199 176.519 0.012 0.000 1.241 60 W CA 2.426 59.787 57.345 0.025 0.000 1.264 60 W CB -0.931 28.568 29.460 0.065 0.000 1.154 60 W HN 0.424 nan 8.180 nan 0.000 0.483 61 I N -1.625 119.077 120.570 0.219 0.000 2.439 61 I HA -0.034 4.136 4.170 -0.000 0.000 0.251 61 I C 2.223 178.220 176.117 -0.201 0.000 1.139 61 I CA 1.743 63.003 61.300 -0.068 0.000 1.438 61 I CB -1.084 36.732 38.000 -0.307 0.000 1.085 61 I HN -0.163 nan 8.210 nan 0.000 0.427 62 A N 2.905 125.667 122.820 -0.096 0.000 1.978 62 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 62 A C 2.575 180.122 177.584 -0.062 0.000 1.170 62 A CA 2.061 54.041 52.037 -0.094 0.000 0.636 62 A CB -0.686 18.277 19.000 -0.060 0.000 0.810 62 A HN 0.738 nan 8.150 nan 0.000 0.448 63 R N -0.673 119.811 120.500 -0.027 0.000 2.112 63 R HA 0.207 4.547 4.340 -0.000 0.000 0.216 63 R C 1.784 178.059 176.300 -0.041 0.000 1.080 63 R CA 1.099 57.175 56.100 -0.040 0.000 0.996 63 R CB -0.588 29.688 30.300 -0.041 0.000 0.902 63 R HN 0.413 nan 8.270 nan 0.000 0.449 64 I N 2.755 123.351 120.570 0.044 0.000 2.226 64 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 64 I C 2.218 178.461 176.117 0.209 0.000 1.100 64 I CA 1.686 63.083 61.300 0.162 0.000 1.374 64 I CB -0.528 37.745 38.000 0.454 0.000 1.057 64 I HN 0.309 nan 8.210 nan 0.000 0.413 65 N N 1.541 120.317 118.700 0.126 0.000 2.309 65 N HA -0.137 4.603 4.740 -0.000 0.000 0.182 65 N C 1.574 177.118 175.510 0.056 0.000 1.018 65 N CA 1.562 54.678 53.050 0.111 0.000 0.876 65 N CB 0.002 38.434 38.487 -0.091 0.000 0.972 65 N HN 0.318 nan 8.380 nan 0.000 0.434 66 A N -1.052 121.773 122.820 0.008 0.000 2.147 66 A HA 0.554 4.874 4.320 -0.000 0.000 0.211 66 A C 2.063 179.632 177.584 -0.024 0.000 1.160 66 A CA 0.797 52.826 52.037 -0.014 0.000 0.781 66 A CB -0.335 18.642 19.000 -0.037 0.000 0.842 66 A HN 0.433 nan 8.150 nan 0.000 0.475 67 A N -0.395 122.402 122.820 -0.039 0.000 1.909 67 A HA 0.513 4.833 4.320 -0.000 0.000 0.209 67 A C 2.364 180.020 177.584 0.121 0.000 1.247 67 A CA 1.155 53.155 52.037 -0.062 0.000 0.660 67 A CB -0.983 17.798 19.000 -0.364 0.000 0.910 67 A HN 0.855 nan 8.150 nan 0.000 0.465 68 A N 1.120 124.067 122.820 0.212 0.000 1.933 68 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 68 A C 2.195 179.750 177.584 -0.048 0.000 1.175 68 A CA 1.862 53.934 52.037 0.058 0.000 0.628 68 A CB -0.550 18.255 19.000 -0.325 0.000 0.814 68 A HN 0.682 nan 8.150 nan 0.000 0.444 69 R N -0.228 120.280 120.500 0.014 0.000 2.115 69 R HA -0.115 4.225 4.340 -0.000 0.000 0.226 69 R C 2.139 178.442 176.300 0.005 0.000 1.100 69 R CA 1.428 57.537 56.100 0.015 0.000 0.980 69 R CB -0.652 29.674 30.300 0.043 0.000 0.875 69 R HN 0.605 nan 8.270 nan 0.000 0.445 70 Q N 1.386 121.191 119.800 0.010 0.000 2.234 70 Q HA -0.121 4.219 4.340 -0.000 0.000 0.206 70 Q C -0.074 175.924 176.000 -0.003 0.000 0.980 70 Q CA 1.384 57.189 55.803 0.004 0.000 0.869 70 Q CB 0.018 28.759 28.738 0.006 0.000 0.912 70 Q HN 0.499 nan 8.270 nan 0.000 0.436 71 N N 0.507 119.199 118.700 -0.012 0.000 2.635 71 N HA 0.268 5.008 4.740 -0.000 0.000 0.307 71 N C -0.552 174.929 175.510 -0.048 0.000 1.433 71 N CA 0.688 53.720 53.050 -0.030 0.000 0.973 71 N CB 0.904 39.370 38.487 -0.036 0.000 1.304 71 N HN 0.323 nan 8.380 nan 0.000 0.507 72 G N 1.062 109.843 108.800 -0.031 0.000 2.850 72 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.686 72 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.686 72 G C -0.490 174.391 174.900 -0.030 0.000 1.164 72 G CA -0.873 44.211 45.100 -0.026 0.000 0.826 72 G HN 0.306 nan 8.290 nan 0.000 0.586 73 I N -0.286 120.282 120.570 -0.003 0.000 8.587 73 I HA -0.131 4.039 4.170 -0.000 0.000 0.126 73 I C 1.249 177.387 176.117 0.035 0.000 1.857 73 I CA 1.054 62.367 61.300 0.020 0.000 2.041 73 I CB -1.104 36.913 38.000 0.029 0.000 3.855 73 I HN 2.003 nan 8.210 nan 0.000 0.170 74 S N 5.832 121.574 115.700 0.070 0.000 2.624 74 S HA 0.351 4.821 4.470 -0.000 0.000 0.263 74 S C 1.070 175.786 174.600 0.193 0.000 1.287 74 S CA 0.217 58.486 58.200 0.115 0.000 0.990 74 S CB 0.516 63.784 63.200 0.112 0.000 0.950 74 S HN 0.765 nan 8.310 nan 0.000 0.561 75 Y N 1.342 121.713 120.300 0.119 0.000 2.241 75 Y HA -0.178 4.372 4.550 -0.000 0.000 0.286 75 Y C 2.415 178.422 175.900 0.178 0.000 1.166 75 Y CA 2.066 60.286 58.100 0.199 0.000 1.203 75 Y CB -0.716 37.839 38.460 0.158 0.000 0.977 75 Y HN 0.675 nan 8.280 nan 0.000 0.529 76 S N 0.077 115.905 115.700 0.213 0.000 2.368 76 S HA -0.175 4.295 4.470 -0.000 0.000 0.225 76 S C 1.774 176.385 174.600 0.019 0.000 1.030 76 S CA 1.754 60.014 58.200 0.100 0.000 0.999 76 S CB -0.164 63.107 63.200 0.118 0.000 0.844 76 S HN 0.526 nan 8.310 nan 0.000 0.459 77 K N -0.217 120.218 120.400 0.057 0.000 2.211 77 K HA 0.077 4.397 4.320 -0.000 0.000 0.201 77 K C 1.709 178.348 176.600 0.065 0.000 1.052 77 K CA 0.378 56.691 56.287 0.045 0.000 0.973 77 K CB -0.239 32.295 32.500 0.057 0.000 0.766 77 K HN 0.217 nan 8.250 nan 0.000 0.466 78 F N 2.902 122.791 119.950 -0.102 0.000 2.011 78 F HA -0.217 4.310 4.527 -0.000 0.000 0.296 78 F C 1.895 177.599 175.800 -0.160 0.000 1.144 78 F CA 1.340 59.265 58.000 -0.124 0.000 1.185 78 F CB -0.656 38.281 39.000 -0.104 0.000 0.961 78 F HN -0.159 nan 8.300 nan 0.000 0.485 79 I N 0.222 120.518 120.570 -0.457 0.000 2.502 79 I HA -0.356 3.814 4.170 -0.000 0.000 0.258 79 I C 2.301 178.229 176.117 -0.315 0.000 1.172 79 I CA 1.615 62.601 61.300 -0.524 0.000 1.430 79 I CB -0.838 36.889 38.000 -0.455 0.000 1.086 79 I HN 0.385 nan 8.210 nan 0.000 0.440 80 N N 0.788 119.367 118.700 -0.202 0.000 2.216 80 N HA -0.111 4.629 4.740 -0.000 0.000 0.183 80 N C 2.021 177.462 175.510 -0.115 0.000 1.017 80 N CA 0.956 53.931 53.050 -0.125 0.000 0.861 80 N CB -0.015 38.429 38.487 -0.071 0.000 0.986 80 N HN 0.371 nan 8.380 nan 0.000 0.428 81 G N 1.771 110.505 108.800 -0.110 0.000 2.524 81 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.215 81 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.215 81 G C 1.499 176.315 174.900 -0.139 0.000 1.239 81 G CA 0.506 45.556 45.100 -0.084 0.000 0.798 81 G HN 0.179 nan 8.290 nan 0.000 0.557 82 L N 0.296 121.370 121.223 -0.248 0.000 2.085 82 L HA -0.266 4.074 4.340 -0.000 0.000 0.218 82 L C 2.853 179.607 176.870 -0.193 0.000 1.080 82 L CA 1.903 56.575 54.840 -0.280 0.000 0.776 82 L CB -0.520 41.239 42.059 -0.500 0.000 0.891 82 L HN 0.215 nan 8.230 nan 0.000 0.437 83 K N 0.442 120.732 120.400 -0.183 0.000 2.127 83 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 83 K C 0.572 177.117 176.600 -0.092 0.000 1.047 83 K CA 1.307 57.517 56.287 -0.128 0.000 0.927 83 K CB -0.012 32.422 32.500 -0.111 0.000 0.716 83 K HN 0.129 nan 8.250 nan 0.000 0.450 84 K N 0.259 120.609 120.400 -0.083 0.000 2.284 84 K HA 0.313 4.633 4.320 -0.000 0.000 0.287 84 K C -1.097 175.468 176.600 -0.058 0.000 1.081 84 K CA -0.213 56.038 56.287 -0.061 0.000 0.910 84 K CB 1.652 34.122 32.500 -0.050 0.000 1.088 84 K HN 0.193 nan 8.250 nan 0.000 0.478 85 A N 1.589 124.379 122.820 -0.050 0.000 2.549 85 A HA 0.358 4.678 4.320 -0.000 0.000 0.291 85 A C -0.068 177.494 177.584 -0.037 0.000 1.034 85 A CA -0.741 51.269 52.037 -0.045 0.000 0.655 85 A CB 0.810 19.777 19.000 -0.054 0.000 1.299 85 A HN 0.427 nan 8.150 nan 0.000 0.427 86 S N -0.959 114.723 115.700 -0.031 0.000 2.468 86 S HA 0.150 4.620 4.470 -0.000 0.000 0.226 86 S C 1.181 175.766 174.600 -0.026 0.000 1.051 86 S CA 1.585 59.770 58.200 -0.026 0.000 0.943 86 S CB 0.219 63.406 63.200 -0.021 0.000 0.810 86 S HN 1.044 nan 8.310 nan 0.000 0.509 87 V N 0.169 120.066 119.914 -0.028 0.000 3.368 87 V HA 0.193 4.313 4.120 -0.000 0.000 0.255 87 V C 0.029 176.103 176.094 -0.033 0.000 1.466 87 V CA -0.172 62.112 62.300 -0.027 0.000 1.095 87 V CB -0.168 31.643 31.823 -0.020 0.000 0.899 87 V HN 0.215 nan 8.190 nan 0.000 0.440 88 E N 1.462 121.640 120.200 -0.037 0.000 2.175 88 E HA 0.137 4.487 4.350 -0.000 0.000 0.247 88 E C 0.182 176.744 176.600 -0.065 0.000 1.259 88 E CA 0.631 57.004 56.400 -0.046 0.000 0.969 88 E CB 0.553 30.224 29.700 -0.049 0.000 1.051 88 E HN 0.549 nan 8.360 nan 0.000 0.448 89 I N 1.055 121.587 120.570 -0.063 0.000 4.661 89 I HA -0.034 4.136 4.170 -0.000 0.000 0.372 89 I C -0.325 175.746 176.117 -0.077 0.000 1.209 89 I CA -0.196 61.056 61.300 -0.080 0.000 1.313 89 I CB 0.728 38.687 38.000 -0.069 0.000 1.949 89 I HN 0.127 nan 8.210 nan 0.000 0.651 90 D N 3.935 124.301 120.400 -0.057 0.000 3.061 90 D HA -0.090 4.550 4.640 -0.000 0.000 0.226 90 D C 0.649 176.911 176.300 -0.064 0.000 1.168 90 D CA 0.574 54.546 54.000 -0.047 0.000 0.822 90 D CB 0.634 41.421 40.800 -0.022 0.000 1.152 90 D HN 0.133 nan 8.370 nan 0.000 0.555 91 R N 2.747 123.201 120.500 -0.077 0.000 3.325 91 R HA -0.044 4.296 4.340 -0.000 0.000 0.269 91 R C 1.475 177.708 176.300 -0.112 0.000 1.073 91 R CA -0.077 55.963 56.100 -0.099 0.000 1.142 91 R CB -0.313 29.921 30.300 -0.110 0.000 1.050 91 R HN 0.414 nan 8.270 nan 0.000 0.513 92 K N 0.672 120.975 120.400 -0.162 0.000 3.323 92 K HA 0.067 4.387 4.320 -0.000 0.000 0.227 92 K C 1.657 177.978 176.600 -0.465 0.000 1.136 92 K CA 0.581 56.736 56.287 -0.219 0.000 1.540 92 K CB -0.941 31.467 32.500 -0.154 0.000 2.096 92 K HN 0.676 nan 8.250 nan 0.000 0.579 93 I N -0.897 119.013 120.570 -1.100 0.000 4.740 93 I HA -0.379 3.791 4.170 -0.000 0.000 0.046 93 I C 1.471 177.331 176.117 -0.428 0.000 0.628 93 I CA 2.470 62.884 61.300 -1.476 0.000 0.634 93 I CB -1.211 36.212 38.000 -0.963 0.000 0.604 93 I HN 0.517 nan 8.210 nan 0.000 0.157 94 L N 1.073 122.181 121.223 -0.192 0.000 2.456 94 L HA 0.073 4.413 4.340 -0.000 0.000 0.224 94 L C 2.569 179.506 176.870 0.111 0.000 1.148 94 L CA 1.917 56.786 54.840 0.048 0.000 0.825 94 L CB -2.507 39.584 42.059 0.053 0.000 0.937 94 L HN 0.613 nan 8.230 nan 0.000 0.450 95 A N 0.563 123.374 122.820 -0.016 0.000 2.204 95 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 95 A C 1.762 179.376 177.584 0.050 0.000 1.165 95 A CA 1.619 53.701 52.037 0.074 0.000 0.671 95 A CB -0.774 18.260 19.000 0.056 0.000 0.792 95 A HN 0.441 nan 8.150 nan 0.000 0.473 96 D N 0.203 120.662 120.400 0.100 0.000 2.379 96 D HA -0.054 4.586 4.640 -0.000 0.000 0.243 96 D C 1.512 177.595 176.300 -0.362 0.000 1.088 96 D CA 0.182 54.198 54.000 0.026 0.000 0.925 96 D CB -0.195 40.753 40.800 0.248 0.000 0.888 96 D HN 0.438 nan 8.370 nan 0.000 0.529 97 I N 0.629 120.940 120.570 -0.431 0.000 2.381 97 I HA -0.291 3.879 4.170 -0.000 0.000 0.255 97 I C 2.323 177.883 176.117 -0.928 0.000 1.140 97 I CA 0.702 61.413 61.300 -0.981 0.000 1.404 97 I CB -1.364 36.551 38.000 -0.142 0.000 1.075 97 I HN -0.014 nan 8.210 nan 0.000 0.433 98 A N 0.865 123.230 122.820 -0.758 0.000 2.186 98 A HA -0.106 4.214 4.320 -0.000 0.000 0.219 98 A C 2.360 179.681 177.584 -0.439 0.000 1.159 98 A CA 1.918 53.542 52.037 -0.689 0.000 0.680 98 A CB -0.713 17.734 19.000 -0.922 0.000 0.787 98 A HN 0.448 nan 8.150 nan 0.000 0.467 99 V N -3.898 115.732 119.914 -0.475 0.000 2.949 99 V HA 0.133 4.253 4.120 -0.000 0.000 0.245 99 V C 1.939 177.962 176.094 -0.120 0.000 1.086 99 V CA 1.194 63.359 62.300 -0.224 0.000 1.097 99 V CB -0.913 30.873 31.823 -0.061 0.000 0.762 99 V HN 0.561 nan 8.190 nan 0.000 0.470 100 F N 0.460 120.404 119.950 -0.011 0.000 2.557 100 F HA 0.542 5.069 4.527 -0.000 0.000 0.278 100 F C 1.033 176.845 175.800 0.020 0.000 1.051 100 F CA 0.206 58.209 58.000 0.005 0.000 1.357 100 F CB -0.319 38.686 39.000 0.008 0.000 1.104 100 F HN 0.095 nan 8.300 nan 0.000 0.654 101 D N 1.680 121.976 120.400 -0.173 0.000 3.088 101 D HA 0.127 4.767 4.640 -0.000 0.000 0.310 101 D C 1.517 177.800 176.300 -0.029 0.000 1.351 101 D CA -0.117 53.910 54.000 0.044 0.000 0.921 101 D CB 0.336 41.274 40.800 0.230 0.000 1.045 101 D HN 0.087 nan 8.370 nan 0.000 0.504 102 K N -0.208 120.165 120.400 -0.045 0.000 2.077 102 K HA -0.223 4.097 4.320 -0.000 0.000 0.213 102 K C 1.719 178.362 176.600 0.071 0.000 1.051 102 K CA 2.069 58.364 56.287 0.013 0.000 0.929 102 K CB -1.654 30.844 32.500 -0.003 0.000 0.715 102 K HN 0.294 nan 8.250 nan 0.000 0.451 103 V N -0.227 119.716 119.914 0.048 0.000 2.332 103 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 103 V C 2.697 178.818 176.094 0.045 0.000 1.055 103 V CA 2.050 64.375 62.300 0.041 0.000 1.038 103 V CB -1.484 30.360 31.823 0.036 0.000 0.651 103 V HN 0.401 nan 8.190 nan 0.000 0.450 104 A N 0.374 123.234 122.820 0.068 0.000 1.841 104 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 104 A C 2.132 179.757 177.584 0.069 0.000 1.199 104 A CA 2.128 54.209 52.037 0.074 0.000 0.621 104 A CB -1.098 17.970 19.000 0.114 0.000 0.835 104 A HN 0.625 nan 8.150 nan 0.000 0.445 105 F N 0.817 120.740 119.950 -0.045 0.000 2.063 105 F HA -0.212 4.315 4.527 -0.000 0.000 0.298 105 F C 2.695 178.462 175.800 -0.055 0.000 1.109 105 F CA 2.457 60.424 58.000 -0.054 0.000 1.212 105 F CB -0.747 38.183 39.000 -0.118 0.000 0.973 105 F HN 0.252 nan 8.300 nan 0.000 0.480 106 T N -0.626 113.888 114.554 -0.067 0.000 2.962 106 T HA -0.026 4.324 4.350 -0.000 0.000 0.270 106 T C 1.823 176.432 174.700 -0.151 0.000 1.088 106 T CA 1.031 63.040 62.100 -0.152 0.000 1.127 106 T CB -0.521 68.331 68.868 -0.027 0.000 0.883 106 T HN 0.328 nan 8.240 nan 0.000 0.493 107 A N 0.370 123.135 122.820 -0.092 0.000 2.208 107 A HA 0.326 4.646 4.320 -0.000 0.000 0.209 107 A C 2.010 179.546 177.584 -0.079 0.000 1.161 107 A CA 0.304 52.304 52.037 -0.062 0.000 0.782 107 A CB -0.294 18.695 19.000 -0.019 0.000 0.816 107 A HN 0.504 nan 8.150 nan 0.000 0.477 108 L N 0.069 121.200 121.223 -0.152 0.000 2.515 108 L HA 0.051 4.391 4.340 -0.000 0.000 0.223 108 L C 2.318 179.117 176.870 -0.119 0.000 1.079 108 L CA 1.533 56.302 54.840 -0.118 0.000 0.857 108 L CB 0.122 42.123 42.059 -0.096 0.000 1.050 108 L HN 0.376 nan 8.230 nan 0.000 0.476 109 V N -2.623 117.091 119.914 -0.333 0.000 2.667 109 V HA -0.114 4.006 4.120 -0.000 0.000 0.252 109 V C 1.931 177.975 176.094 -0.083 0.000 1.065 109 V CA 1.191 63.308 62.300 -0.305 0.000 1.083 109 V CB -0.493 31.030 31.823 -0.501 0.000 0.692 109 V HN 0.361 nan 8.190 nan 0.000 0.468 110 E N 0.813 120.964 120.200 -0.082 0.000 2.158 110 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 110 E C 2.130 178.722 176.600 -0.014 0.000 0.982 110 E CA 0.911 57.287 56.400 -0.041 0.000 0.823 110 E CB -0.272 29.403 29.700 -0.043 0.000 0.766 110 E HN 0.634 nan 8.360 nan 0.000 0.468 111 K N 0.314 120.709 120.400 -0.009 0.000 2.442 111 K HA -0.091 4.229 4.320 -0.000 0.000 0.198 111 K C 1.454 178.053 176.600 -0.001 0.000 1.044 111 K CA 1.045 57.328 56.287 -0.007 0.000 0.948 111 K CB 0.097 32.590 32.500 -0.012 0.000 0.762 111 K HN 0.155 nan 8.250 nan 0.000 0.472 112 A N 0.115 122.963 122.820 0.047 0.000 1.988 112 A HA 0.059 4.379 4.320 -0.000 0.000 0.198 112 A C 1.785 179.398 177.584 0.048 0.000 1.507 112 A CA 0.148 52.217 52.037 0.054 0.000 0.901 112 A CB -0.192 18.923 19.000 0.193 0.000 1.007 112 A HN 0.148 nan 8.150 nan 0.000 0.502 113 K N 0.390 120.821 120.400 0.051 0.000 2.001 113 K HA -0.130 4.190 4.320 -0.000 0.000 0.214 113 K C 1.977 178.579 176.600 0.005 0.000 1.050 113 K CA 1.758 58.057 56.287 0.020 0.000 0.934 113 K CB -0.336 32.160 32.500 -0.006 0.000 0.718 113 K HN 0.355 nan 8.250 nan 0.000 0.443 114 A N 0.204 123.022 122.820 -0.003 0.000 2.121 114 A HA -0.015 4.305 4.320 -0.000 0.000 0.218 114 A C 2.101 179.679 177.584 -0.009 0.000 1.154 114 A CA 1.634 53.667 52.037 -0.008 0.000 0.679 114 A CB -0.572 18.421 19.000 -0.012 0.000 0.795 114 A HN 0.494 nan 8.150 nan 0.000 0.458 115 A N -0.338 122.477 122.820 -0.009 0.000 1.898 115 A HA 0.247 4.567 4.320 -0.000 0.000 0.214 115 A C 1.067 178.641 177.584 -0.017 0.000 1.183 115 A CA 0.104 52.131 52.037 -0.017 0.000 0.622 115 A CB -0.437 18.547 19.000 -0.027 0.000 0.824 115 A HN 0.414 nan 8.150 nan 0.000 0.444 116 L N 1.425 122.642 121.223 -0.011 0.000 2.700 116 L HA 0.108 4.448 4.340 -0.000 0.000 0.272 116 L C 1.215 178.079 176.870 -0.010 0.000 1.176 116 L CA -0.370 54.464 54.840 -0.011 0.000 0.961 116 L CB -0.101 41.957 42.059 -0.001 0.000 1.249 116 L HN 0.489 nan 8.230 nan 0.000 0.487 117 A N 0.000 122.812 122.820 -0.013 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 117 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486