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 3fl0_1_B DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAX XXSNYcNLMM XXRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.606 176.600 0.010 0.000 0.988 1 K CA 0.000 56.291 56.287 0.007 0.000 0.838 1 K CB 0.000 32.505 32.500 0.008 0.000 1.064 2 E N 1.643 121.849 120.200 0.011 0.000 2.384 2 E HA 0.089 4.438 4.350 -0.003 0.000 0.266 2 E C -0.210 176.402 176.600 0.021 0.000 1.012 2 E CA 0.020 56.429 56.400 0.015 0.000 0.901 2 E CB 0.641 30.349 29.700 0.013 0.000 0.967 2 E HN 0.546 nan 8.360 nan 0.000 0.435 3 T N 1.170 115.739 114.554 0.025 0.000 2.828 3 T HA 0.336 4.684 4.350 -0.003 0.000 0.290 3 T C 1.166 175.892 174.700 0.043 0.000 1.019 3 T CA -0.208 61.910 62.100 0.029 0.000 1.031 3 T CB 1.563 70.448 68.868 0.028 0.000 1.001 3 T HN 0.499 nan 8.240 nan 0.000 0.531 4 A N 1.155 124.002 122.820 0.044 0.000 1.933 4 A HA 0.207 4.525 4.320 -0.003 0.000 0.218 4 A C 2.623 180.265 177.584 0.097 0.000 1.175 4 A CA 1.651 53.727 52.037 0.065 0.000 0.628 4 A CB -1.503 17.526 19.000 0.048 0.000 0.814 4 A HN 1.210 nan 8.150 nan 0.000 0.444 5 A N -0.015 122.849 122.820 0.072 0.000 1.877 5 A HA 0.141 4.459 4.320 -0.003 0.000 0.216 5 A C 2.513 180.182 177.584 0.141 0.000 1.186 5 A CA 2.162 54.253 52.037 0.090 0.000 0.620 5 A CB -1.052 17.974 19.000 0.043 0.000 0.822 5 A HN 1.063 nan 8.150 nan 0.000 0.443 6 A N -0.365 122.511 122.820 0.093 0.000 1.930 6 A HA -0.132 4.186 4.320 -0.003 0.000 0.217 6 A C 2.137 179.768 177.584 0.079 0.000 1.175 6 A CA 1.886 53.970 52.037 0.079 0.000 0.627 6 A CB -0.428 18.599 19.000 0.045 0.000 0.815 6 A HN 0.567 nan 8.150 nan 0.000 0.443 7 K N -1.257 119.193 120.400 0.083 0.000 2.097 7 K HA -0.171 4.147 4.320 -0.003 0.000 0.206 7 K C 1.819 178.467 176.600 0.080 0.000 1.049 7 K CA 1.654 57.976 56.287 0.058 0.000 0.933 7 K CB -0.346 32.190 32.500 0.059 0.000 0.717 7 K HN 0.418 nan 8.250 nan 0.000 0.442 8 F N 2.362 122.341 119.950 0.049 0.000 2.134 8 F HA -0.144 4.380 4.527 -0.004 0.000 0.299 8 F C 1.814 177.668 175.800 0.090 0.000 1.097 8 F CA 1.684 59.762 58.000 0.130 0.000 1.264 8 F CB -0.020 39.055 39.000 0.125 0.000 1.001 8 F HN 0.125 nan 8.300 nan 0.000 0.479 9 E N 0.087 120.390 120.200 0.173 0.000 2.077 9 E HA -0.274 4.074 4.350 -0.003 0.000 0.193 9 E C 2.313 178.864 176.600 -0.081 0.000 0.989 9 E CA 1.335 57.769 56.400 0.057 0.000 0.800 9 E CB -0.357 29.413 29.700 0.116 0.000 0.746 9 E HN 0.449 nan 8.360 nan 0.000 0.452 10 R N 1.047 121.501 120.500 -0.078 0.000 2.090 10 R HA -0.132 4.206 4.340 -0.003 0.000 0.228 10 R C 2.094 178.267 176.300 -0.211 0.000 1.110 10 R CA 1.311 57.344 56.100 -0.110 0.000 0.973 10 R CB 0.082 30.337 30.300 -0.075 0.000 0.869 10 R HN 0.185 nan 8.270 nan 0.000 0.440 11 Q N -1.147 118.447 119.800 -0.343 0.000 2.187 11 Q HA -0.078 4.260 4.340 -0.003 0.000 0.199 11 Q C 0.944 176.447 176.000 -0.828 0.000 0.957 11 Q CA 0.915 56.348 55.803 -0.617 0.000 0.857 11 Q CB 0.365 28.574 28.738 -0.882 0.000 0.929 11 Q HN 0.606 nan 8.270 nan 0.000 0.453 12 H N -2.006 116.814 119.070 -0.417 0.000 3.170 12 H HA 0.252 4.806 4.556 -0.003 0.000 0.264 12 H C 0.055 175.184 175.328 -0.330 0.000 1.113 12 H CA -0.015 55.758 56.048 -0.458 0.000 1.194 12 H CB 0.901 30.168 29.762 -0.824 0.000 1.553 12 H HN 0.092 nan 8.280 nan 0.000 0.538 13 M N 1.474 120.972 119.600 -0.170 0.000 2.180 13 M HA 0.205 4.684 4.480 -0.003 0.000 0.350 13 M C -0.489 175.788 176.300 -0.039 0.000 1.125 13 M CA -0.198 55.068 55.300 -0.058 0.000 1.031 13 M CB 1.481 34.082 32.600 0.002 0.000 1.623 13 M HN -0.019 nan 8.290 nan 0.000 0.451 14 D N 1.917 122.306 120.400 -0.018 0.000 2.714 14 D HA 0.199 4.837 4.640 -0.003 0.000 0.264 14 D C -0.892 175.407 176.300 -0.002 0.000 1.231 14 D CA -0.085 53.906 54.000 -0.016 0.000 0.802 14 D CB 0.740 41.525 40.800 -0.025 0.000 1.319 14 D HN 0.388 nan 8.370 nan 0.000 0.528 15 S N 0.611 116.316 115.700 0.008 0.000 2.555 15 S HA -0.002 4.466 4.470 -0.003 0.000 0.293 15 S C 1.602 176.207 174.600 0.009 0.000 1.248 15 S CA -0.156 58.052 58.200 0.014 0.000 1.096 15 S CB 1.298 64.511 63.200 0.021 0.000 0.881 15 S HN 0.309 nan 8.310 nan 0.000 0.498 16 S N 3.158 118.863 115.700 0.008 0.000 2.368 16 S HA -0.105 4.364 4.470 -0.003 0.000 0.225 16 S C 2.054 176.660 174.600 0.009 0.000 1.030 16 S CA 1.469 59.671 58.200 0.004 0.000 0.999 16 S CB -0.250 62.951 63.200 0.001 0.000 0.844 16 S HN 0.836 nan 8.310 nan 0.000 0.459 17 T N 1.092 115.656 114.554 0.016 0.000 2.995 17 T HA 0.044 4.392 4.350 -0.003 0.000 0.269 17 T C 1.998 176.711 174.700 0.021 0.000 1.091 17 T CA 0.870 62.982 62.100 0.021 0.000 1.128 17 T CB -0.144 68.738 68.868 0.024 0.000 0.891 17 T HN 0.260 nan 8.240 nan 0.000 0.492 18 S N 1.178 116.889 115.700 0.018 0.000 2.371 18 S HA 0.272 4.740 4.470 -0.003 0.000 0.224 18 S C 1.564 176.173 174.600 0.014 0.000 1.029 18 S CA 0.375 58.585 58.200 0.017 0.000 0.978 18 S CB -0.274 62.936 63.200 0.015 0.000 0.833 18 S HN 0.668 nan 8.310 nan 0.000 0.466 24 N N 0.551 119.304 118.700 0.088 0.000 2.398 24 N HA 0.157 4.895 4.740 -0.003 0.000 0.188 24 N C 1.109 176.665 175.510 0.077 0.000 1.122 24 N CA 0.460 53.555 53.050 0.076 0.000 0.866 24 N CB -0.354 38.157 38.487 0.041 0.000 0.970 24 N HN 0.602 nan 8.380 nan 0.000 0.462 25 Y N 0.187 120.481 120.300 -0.010 0.000 2.081 25 Y HA -0.362 4.185 4.550 -0.004 0.000 0.280 25 Y C 2.179 178.052 175.900 -0.046 0.000 1.163 25 Y CA 1.905 59.979 58.100 -0.044 0.000 1.135 25 Y CB -0.582 37.849 38.460 -0.047 0.000 0.970 25 Y HN 0.142 nan 8.280 nan 0.000 0.498 26 c N 0.869 119.520 118.600 0.086 0.000 2.429 26 c HA -0.189 4.380 4.570 -0.003 0.000 0.277 26 c C 2.507 176.545 174.090 -0.085 0.000 1.262 26 c CA 1.320 57.640 56.329 -0.014 0.000 1.733 26 c CB -1.412 41.193 42.510 0.159 0.000 2.010 26 c HN 0.644 nan 8.230 nan 0.000 0.483 27 N N 0.910 119.639 118.700 0.049 0.000 2.120 27 N HA -0.059 4.679 4.740 -0.003 0.000 0.188 27 N C 1.565 177.063 175.510 -0.020 0.000 1.024 27 N CA 1.205 54.317 53.050 0.104 0.000 0.852 27 N CB -0.461 38.090 38.487 0.107 0.000 1.003 27 N HN 0.482 nan 8.380 nan 0.000 0.424 28 L N -0.356 120.799 121.223 -0.114 0.000 2.068 28 L HA -0.020 4.319 4.340 -0.003 0.000 0.204 28 L C 2.286 179.010 176.870 -0.244 0.000 1.076 28 L CA 0.700 55.447 54.840 -0.155 0.000 0.753 28 L CB -0.223 41.736 42.059 -0.167 0.000 0.910 28 L HN 0.075 nan 8.230 nan 0.000 0.439 29 M N -0.975 118.355 119.600 -0.450 0.000 2.132 29 M HA -0.088 4.390 4.480 -0.003 0.000 0.263 29 M C 1.204 177.350 176.300 -0.256 0.000 1.065 29 M CA 1.434 56.393 55.300 -0.568 0.000 1.122 29 M CB -0.028 31.825 32.600 -1.244 0.000 1.365 29 M HN -0.019 nan 8.290 nan 0.000 0.411 34 N N 0.785 119.504 118.700 0.030 0.000 2.776 34 N HA -0.158 4.580 4.740 -0.003 0.000 0.250 34 N C 0.326 175.863 175.510 0.046 0.000 1.112 34 N CA 0.929 54.002 53.050 0.038 0.000 0.733 34 N CB -1.365 37.140 38.487 0.031 0.000 1.097 34 N HN 0.327 nan 8.380 nan 0.000 0.558 35 L N -0.080 121.171 121.223 0.047 0.000 2.629 35 L HA 0.133 4.471 4.340 -0.003 0.000 0.230 35 L C 1.461 178.389 176.870 0.097 0.000 1.151 35 L CA 1.117 55.984 54.840 0.044 0.000 0.924 35 L CB -0.153 41.906 42.059 -0.000 0.000 1.137 35 L HN 0.250 nan 8.230 nan 0.000 0.457 36 T N -6.629 108.001 114.554 0.127 0.000 3.111 36 T HA 0.146 4.494 4.350 -0.003 0.000 0.284 36 T C 1.510 176.354 174.700 0.241 0.000 0.983 36 T CA -0.491 61.734 62.100 0.209 0.000 0.900 36 T CB 0.410 69.411 68.868 0.221 0.000 1.132 36 T HN -0.129 nan 8.240 nan 0.000 0.531 37 K N 2.333 122.827 120.400 0.156 0.000 1.978 37 K HA -0.059 4.260 4.320 -0.003 0.000 0.214 37 K C 1.154 177.877 176.600 0.204 0.000 1.049 37 K CA 1.772 58.153 56.287 0.157 0.000 0.939 37 K CB -0.292 32.258 32.500 0.083 0.000 0.721 37 K HN 0.422 nan 8.250 nan 0.000 0.441 38 D N -0.132 120.295 120.400 0.046 0.000 2.407 38 D HA 0.025 4.663 4.640 -0.003 0.000 0.208 38 D C 0.497 176.424 176.300 -0.622 0.000 1.083 38 D CA 0.101 54.023 54.000 -0.131 0.000 0.844 38 D CB 0.872 41.621 40.800 -0.086 0.000 0.967 38 D HN 0.292 nan 8.370 nan 0.000 0.506 39 R N -1.189 119.053 120.500 -0.429 0.000 2.728 39 R HA 0.385 4.723 4.340 -0.003 0.000 0.274 39 R C -1.573 174.712 176.300 -0.025 0.000 1.030 39 R CA -0.699 55.119 56.100 -0.469 0.000 0.876 39 R CB 0.385 30.515 30.300 -0.283 0.000 1.259 39 R HN -0.185 nan 8.270 nan 0.000 0.468 40 c N 1.755 120.400 118.600 0.075 0.000 2.373 40 c HA 0.327 4.895 4.570 -0.003 0.000 0.354 40 c C 0.440 174.621 174.090 0.153 0.000 1.249 40 c CA -0.403 56.035 56.329 0.182 0.000 1.784 40 c CB -0.100 42.486 42.510 0.125 0.000 2.408 40 c HN 0.651 nan 8.230 nan 0.000 0.542 41 K N 4.039 124.552 120.400 0.188 0.000 2.447 41 K HA 0.056 4.374 4.320 -0.003 0.000 0.281 41 K C -1.438 175.288 176.600 0.210 0.000 1.031 41 K CA -0.729 55.634 56.287 0.126 0.000 1.019 41 K CB 0.798 33.328 32.500 0.050 0.000 0.918 41 K HN 0.395 nan 8.250 nan 0.000 0.476 42 P HA -0.126 nan 4.420 nan 0.000 0.216 42 P C -0.503 176.898 177.300 0.169 0.000 1.153 42 P CA 0.756 63.932 63.100 0.127 0.000 0.848 42 P CB 0.327 32.062 31.700 0.060 0.000 0.787 43 V N -1.507 118.468 119.914 0.102 0.000 3.012 43 V HA 0.526 4.645 4.120 -0.003 0.000 0.307 43 V C -0.891 175.162 176.094 -0.068 0.000 1.166 43 V CA -0.651 61.679 62.300 0.051 0.000 0.974 43 V CB 2.217 34.056 31.823 0.027 0.000 1.040 43 V HN -0.085 nan 8.190 nan 0.000 0.428 44 N N 0.385 118.979 118.700 -0.178 0.000 2.367 44 N HA 0.649 5.388 4.740 -0.003 0.000 0.278 44 N C -1.309 173.884 175.510 -0.528 0.000 1.117 44 N CA -0.248 52.560 53.050 -0.403 0.000 0.867 44 N CB 2.518 40.676 38.487 -0.548 0.000 1.649 44 N HN 0.708 nan 8.380 nan 0.000 0.479 45 T N 2.183 116.280 114.554 -0.763 0.000 2.829 45 T HA 0.550 4.899 4.350 -0.003 0.000 0.280 45 T C -1.061 173.118 174.700 -0.869 0.000 0.999 45 T CA -0.182 61.466 62.100 -0.754 0.000 0.983 45 T CB 0.284 68.521 68.868 -1.052 0.000 0.968 45 T HN 0.233 nan 8.240 nan 0.000 0.446 46 F N 1.626 121.388 119.950 -0.313 0.000 2.469 46 F HA 0.598 5.123 4.527 -0.005 0.000 0.332 46 F C 0.025 175.537 175.800 -0.479 0.000 1.103 46 F CA -0.999 56.837 58.000 -0.274 0.000 0.979 46 F CB 1.481 40.465 39.000 -0.027 0.000 1.137 46 F HN 0.174 nan 8.300 nan 0.000 0.463 47 V N 3.505 123.293 119.914 -0.211 0.000 2.435 47 V HA 0.241 4.359 4.120 -0.003 0.000 0.290 47 V C 0.275 176.205 176.094 -0.274 0.000 1.030 47 V CA -0.663 61.478 62.300 -0.265 0.000 0.881 47 V CB 1.344 33.144 31.823 -0.037 0.000 0.983 47 V HN 0.752 nan 8.190 nan 0.000 0.445 48 H N 1.043 120.146 119.070 0.054 0.000 2.586 48 H HA 0.281 4.835 4.556 -0.004 0.000 0.273 48 H C 0.629 175.970 175.328 0.022 0.000 0.997 48 H CA -0.198 55.867 56.048 0.028 0.000 1.177 48 H CB 0.581 30.336 29.762 -0.012 0.000 1.471 48 H HN 0.588 nan 8.280 nan 0.000 0.538 49 E N 1.538 121.794 120.200 0.094 0.000 2.391 49 E HA 0.066 4.414 4.350 -0.003 0.000 0.255 49 E C 0.730 177.364 176.600 0.058 0.000 1.187 49 E CA -0.163 56.276 56.400 0.065 0.000 0.941 49 E CB 0.872 30.598 29.700 0.044 0.000 1.010 49 E HN 0.248 nan 8.360 nan 0.000 0.458 50 S N 0.243 115.970 115.700 0.045 0.000 2.579 50 S HA -0.026 4.443 4.470 -0.003 0.000 0.275 50 S C 1.167 175.787 174.600 0.034 0.000 1.345 50 S CA -0.624 57.599 58.200 0.038 0.000 1.031 50 S CB 0.569 63.787 63.200 0.030 0.000 0.892 50 S HN 0.489 nan 8.310 nan 0.000 0.529 51 L N 2.336 123.578 121.223 0.032 0.000 2.042 51 L HA -0.003 4.336 4.340 -0.003 0.000 0.210 51 L C 2.576 179.458 176.870 0.019 0.000 1.076 51 L CA 2.430 57.286 54.840 0.027 0.000 0.749 51 L CB -1.601 40.473 42.059 0.024 0.000 0.893 51 L HN 0.956 nan 8.230 nan 0.000 0.432 52 A N -1.037 121.794 122.820 0.018 0.000 1.933 52 A HA -0.204 4.114 4.320 -0.003 0.000 0.218 52 A C 1.989 179.582 177.584 0.015 0.000 1.175 52 A CA 1.806 53.851 52.037 0.015 0.000 0.628 52 A CB -0.762 18.248 19.000 0.016 0.000 0.814 52 A HN 0.515 nan 8.150 nan 0.000 0.444 53 D N -0.444 119.968 120.400 0.020 0.000 2.178 53 D HA -0.070 4.569 4.640 -0.003 0.000 0.202 53 D C 2.019 178.328 176.300 0.015 0.000 0.974 53 D CA 1.213 55.226 54.000 0.022 0.000 0.841 53 D CB -0.205 40.612 40.800 0.028 0.000 0.953 53 D HN 0.234 nan 8.370 nan 0.000 0.478 54 V N 0.643 120.567 119.914 0.015 0.000 2.379 54 V HA -0.205 3.914 4.120 -0.003 0.000 0.245 54 V C 2.382 178.468 176.094 -0.013 0.000 1.044 54 V CA 1.366 63.672 62.300 0.009 0.000 1.036 54 V CB -0.487 31.351 31.823 0.024 0.000 0.664 54 V HN 0.166 nan 8.190 nan 0.000 0.453 55 Q N 0.024 119.817 119.800 -0.012 0.000 2.181 55 Q HA -0.165 4.173 4.340 -0.003 0.000 0.205 55 Q C 2.334 178.308 176.000 -0.042 0.000 0.980 55 Q CA 1.654 57.439 55.803 -0.031 0.000 0.862 55 Q CB -0.398 28.331 28.738 -0.016 0.000 0.905 55 Q HN 0.677 nan 8.270 nan 0.000 0.429 56 A N 0.219 123.025 122.820 -0.023 0.000 2.067 56 A HA -0.099 4.220 4.320 -0.003 0.000 0.219 56 A C 2.199 179.752 177.584 -0.052 0.000 1.158 56 A CA 0.846 52.870 52.037 -0.023 0.000 0.661 56 A CB -0.381 18.623 19.000 0.007 0.000 0.801 56 A HN 0.214 nan 8.150 nan 0.000 0.452 57 V N -0.832 119.046 119.914 -0.061 0.000 2.568 57 V HA -0.316 3.802 4.120 -0.003 0.000 0.253 57 V C 2.341 178.343 176.094 -0.153 0.000 1.072 57 V CA 1.819 64.069 62.300 -0.083 0.000 1.084 57 V CB -1.187 30.603 31.823 -0.055 0.000 0.676 57 V HN 0.717 nan 8.190 nan 0.000 0.469 58 c N 0.858 119.320 118.600 -0.231 0.000 2.430 58 c HA -0.048 4.521 4.570 -0.003 0.000 0.288 58 c C 2.239 175.940 174.090 -0.649 0.000 1.448 58 c CA 1.144 57.158 56.329 -0.525 0.000 1.784 58 c CB -1.609 40.690 42.510 -0.352 0.000 1.776 58 c HN 0.727 nan 8.230 nan 0.000 0.547 59 S N -1.590 113.936 115.700 -0.289 0.000 2.741 59 S HA 0.257 4.725 4.470 -0.003 0.000 0.247 59 S C 0.163 174.743 174.600 -0.034 0.000 1.050 59 S CA -0.463 57.642 58.200 -0.158 0.000 1.025 59 S CB 0.006 63.175 63.200 -0.053 0.000 0.897 59 S HN 0.684 nan 8.310 nan 0.000 0.508 60 Q N 1.503 121.250 119.800 -0.087 0.000 3.042 60 Q HA 0.392 4.730 4.340 -0.003 0.000 0.201 60 Q C -0.316 175.568 176.000 -0.194 0.000 1.156 60 Q CA -0.819 54.822 55.803 -0.269 0.000 0.440 60 Q CB 0.276 28.681 28.738 -0.556 0.000 5.406 60 Q HN 0.277 nan 8.270 nan 0.000 0.316 61 K N 2.109 122.195 120.400 -0.523 0.000 2.378 61 K HA 0.038 4.356 4.320 -0.003 0.000 0.288 61 K C -0.546 176.032 176.600 -0.036 0.000 1.057 61 K CA 0.135 56.340 56.287 -0.136 0.000 0.971 61 K CB 0.122 32.538 32.500 -0.140 0.000 0.975 61 K HN 0.347 nan 8.250 nan 0.000 0.475 62 N N 3.712 122.401 118.700 -0.018 0.000 2.442 62 N HA 0.120 4.858 4.740 -0.003 0.000 0.265 62 N C -0.670 174.696 175.510 -0.241 0.000 1.138 62 N CA -0.544 52.332 53.050 -0.289 0.000 0.956 62 N CB 0.652 39.057 38.487 -0.138 0.000 1.067 62 N HN 0.348 nan 8.380 nan 0.000 0.474 63 V N 0.610 120.333 119.914 -0.319 0.000 3.167 63 V HA 0.849 4.967 4.120 -0.003 0.000 0.310 63 V C -0.293 175.689 176.094 -0.187 0.000 1.207 63 V CA -1.134 61.049 62.300 -0.195 0.000 1.059 63 V CB 1.023 32.755 31.823 -0.151 0.000 1.079 63 V HN 0.643 nan 8.190 nan 0.000 0.446 64 A N 0.374 123.121 122.820 -0.121 0.000 2.388 64 A HA 0.630 4.948 4.320 -0.003 0.000 0.257 64 A C 0.330 177.863 177.584 -0.085 0.000 1.095 64 A CA -0.147 51.834 52.037 -0.094 0.000 0.791 64 A CB -0.041 18.921 19.000 -0.063 0.000 1.029 64 A HN 1.186 nan 8.150 nan 0.000 0.489 65 c N 1.309 119.869 118.600 -0.068 0.000 2.500 65 c HA 0.262 4.831 4.570 -0.003 0.000 0.367 65 c C 2.026 176.103 174.090 -0.023 0.000 1.283 65 c CA -0.532 55.774 56.329 -0.038 0.000 2.456 65 c CB 0.570 43.067 42.510 -0.021 0.000 2.457 65 c HN 1.073 nan 8.230 nan 0.000 0.632 66 K N 1.621 122.022 120.400 0.001 0.000 2.113 66 K HA -0.177 4.141 4.320 -0.003 0.000 0.208 66 K C 1.492 178.087 176.600 -0.008 0.000 1.047 66 K CA 2.011 58.300 56.287 0.003 0.000 0.928 66 K CB -0.161 32.356 32.500 0.028 0.000 0.716 66 K HN 0.775 nan 8.250 nan 0.000 0.446 67 N N -0.471 118.219 118.700 -0.017 0.000 2.449 67 N HA -0.008 4.731 4.740 -0.003 0.000 0.191 67 N C 0.908 176.400 175.510 -0.029 0.000 1.161 67 N CA 1.032 54.065 53.050 -0.028 0.000 0.863 67 N CB 0.544 39.001 38.487 -0.050 0.000 0.980 67 N HN 0.279 nan 8.380 nan 0.000 0.458 68 G N -0.879 107.904 108.800 -0.028 0.000 2.217 68 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.246 68 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.246 68 G C -0.121 174.760 174.900 -0.031 0.000 0.990 68 G CA 0.102 45.185 45.100 -0.028 0.000 0.627 68 G HN 0.496 nan 8.290 nan 0.000 0.522 69 Q N 0.368 120.147 119.800 -0.034 0.000 2.454 69 Q HA 0.448 4.786 4.340 -0.003 0.000 0.247 69 Q C 1.370 177.344 176.000 -0.042 0.000 1.028 69 Q CA 0.949 56.733 55.803 -0.031 0.000 0.910 69 Q CB 0.525 29.244 28.738 -0.031 0.000 1.276 69 Q HN 0.496 nan 8.270 nan 0.000 0.489 70 T N -2.345 112.186 114.554 -0.038 0.000 3.228 70 T HA 0.076 4.424 4.350 -0.003 0.000 0.278 70 T C 0.262 174.906 174.700 -0.093 0.000 1.014 70 T CA -0.508 61.549 62.100 -0.070 0.000 0.904 70 T CB -0.132 68.704 68.868 -0.053 0.000 1.110 70 T HN 0.585 nan 8.240 nan 0.000 0.541 71 N N 0.500 119.176 118.700 -0.041 0.000 2.376 71 N HA 0.171 4.909 4.740 -0.003 0.000 0.249 71 N C -0.447 175.040 175.510 -0.039 0.000 1.140 71 N CA -0.471 52.605 53.050 0.044 0.000 0.870 71 N CB -0.759 37.825 38.487 0.163 0.000 1.124 71 N HN 0.290 nan 8.380 nan 0.000 0.505 72 c N 0.542 118.987 118.600 -0.258 0.000 2.365 72 c HA 0.583 5.151 4.570 -0.003 0.000 0.349 72 c C -0.712 172.991 174.090 -0.645 0.000 1.191 72 c CA -0.376 55.806 56.329 -0.245 0.000 2.114 72 c CB -0.236 42.181 42.510 -0.155 0.000 2.367 72 c HN 0.433 nan 8.230 nan 0.000 0.530 73 Y N 0.840 121.087 120.300 -0.087 0.000 2.457 73 Y HA 0.469 5.017 4.550 -0.003 0.000 0.343 73 Y C -0.041 175.767 175.900 -0.154 0.000 0.994 73 Y CA -0.440 57.595 58.100 -0.110 0.000 1.031 73 Y CB 1.170 39.574 38.460 -0.094 0.000 1.246 73 Y HN 0.614 nan 8.280 nan 0.000 0.449 74 Q N 2.130 121.889 119.800 -0.068 0.000 2.256 74 Q HA 0.514 4.853 4.340 -0.003 0.000 0.257 74 Q C -0.517 175.404 176.000 -0.132 0.000 0.936 74 Q CA -0.860 54.882 55.803 -0.102 0.000 0.903 74 Q CB 1.268 29.931 28.738 -0.124 0.000 1.263 74 Q HN 0.805 nan 8.270 nan 0.000 0.440 75 S N 2.934 118.608 115.700 -0.043 0.000 2.562 75 S HA 0.040 4.508 4.470 -0.003 0.000 0.281 75 S C 0.384 175.036 174.600 0.086 0.000 1.333 75 S CA -0.325 57.864 58.200 -0.019 0.000 1.052 75 S CB 0.361 63.594 63.200 0.055 0.000 0.884 75 S HN 0.675 nan 8.310 nan 0.000 0.506 76 Y N 2.052 122.445 120.300 0.154 0.000 2.293 76 Y HA 0.066 4.614 4.550 -0.003 0.000 0.291 76 Y C 1.550 177.613 175.900 0.271 0.000 1.137 76 Y CA 0.480 58.671 58.100 0.152 0.000 1.202 76 Y CB -0.454 38.060 38.460 0.089 0.000 0.990 76 Y HN 0.592 nan 8.280 nan 0.000 0.537 77 S N -0.681 115.217 115.700 0.330 0.000 2.638 77 S HA 0.381 4.849 4.470 -0.003 0.000 0.298 77 S C 0.105 174.613 174.600 -0.154 0.000 1.111 77 S CA -0.794 57.494 58.200 0.146 0.000 1.027 77 S CB 1.405 64.659 63.200 0.090 0.000 1.064 77 S HN 0.263 nan 8.310 nan 0.000 0.525 78 T N 0.172 114.485 114.554 -0.401 0.000 2.898 78 T HA 0.589 4.937 4.350 -0.003 0.000 0.301 78 T C -0.186 174.415 174.700 -0.166 0.000 1.049 78 T CA -0.434 61.381 62.100 -0.475 0.000 1.095 78 T CB 0.004 68.655 68.868 -0.362 0.000 0.976 78 T HN 0.482 nan 8.240 nan 0.000 0.539 79 M N 1.723 121.260 119.600 -0.106 0.000 2.591 79 M HA 0.391 4.869 4.480 -0.003 0.000 0.306 79 M C 0.161 176.460 176.300 -0.002 0.000 1.190 79 M CA -0.935 54.349 55.300 -0.027 0.000 0.889 79 M CB 2.597 35.198 32.600 0.001 0.000 1.728 79 M HN 0.773 nan 8.290 nan 0.000 0.458 80 S N 3.280 118.998 115.700 0.030 0.000 2.481 80 S HA 0.606 5.075 4.470 -0.003 0.000 0.276 80 S C -0.628 174.014 174.600 0.070 0.000 1.247 80 S CA -0.570 57.676 58.200 0.076 0.000 1.053 80 S CB -0.243 63.026 63.200 0.116 0.000 0.925 80 S HN 0.574 nan 8.310 nan 0.000 0.491 81 I N 1.408 122.014 120.570 0.061 0.000 3.191 81 I HA 0.716 4.884 4.170 -0.003 0.000 0.313 81 I C -0.974 175.169 176.117 0.043 0.000 1.193 81 I CA -0.840 60.409 61.300 -0.085 0.000 0.968 81 I CB 2.270 40.239 38.000 -0.052 0.000 1.262 81 I HN 0.374 nan 8.210 nan 0.000 0.456 82 T N 1.447 116.015 114.554 0.024 0.000 2.879 82 T HA 0.362 4.710 4.350 -0.003 0.000 0.290 82 T C -1.311 173.447 174.700 0.096 0.000 0.993 82 T CA -0.190 61.997 62.100 0.145 0.000 0.975 82 T CB 1.426 70.444 68.868 0.250 0.000 0.981 82 T HN 0.633 nan 8.240 nan 0.000 0.439 83 D N 1.229 121.670 120.400 0.068 0.000 2.177 83 D HA 0.524 5.163 4.640 -0.003 0.000 0.247 83 D C -0.724 175.628 176.300 0.087 0.000 1.063 83 D CA -0.075 53.940 54.000 0.025 0.000 0.867 83 D CB 0.699 41.512 40.800 0.022 0.000 1.168 83 D HN 0.487 nan 8.370 nan 0.000 0.445 84 c N 3.340 121.969 118.600 0.048 0.000 2.345 84 c HA 0.644 5.212 4.570 -0.003 0.000 0.323 84 c C 0.077 174.267 174.090 0.166 0.000 1.276 84 c CA -0.729 55.664 56.329 0.107 0.000 1.543 84 c CB 0.336 42.834 42.510 -0.020 0.000 2.211 84 c HN 0.552 nan 8.230 nan 0.000 0.493 85 R N 1.604 122.275 120.500 0.286 0.000 2.628 85 R HA 0.363 4.702 4.340 -0.003 0.000 0.288 85 R C -0.476 175.970 176.300 0.243 0.000 0.980 85 R CA -0.415 55.828 56.100 0.239 0.000 0.891 85 R CB 1.345 31.718 30.300 0.122 0.000 1.188 85 R HN 0.772 nan 8.270 nan 0.000 0.450 86 E N 1.115 121.365 120.200 0.084 0.000 2.415 86 E HA -0.001 4.348 4.350 -0.003 0.000 0.262 86 E C 0.050 176.587 176.600 -0.104 0.000 1.038 86 E CA 0.298 56.562 56.400 -0.227 0.000 0.921 86 E CB 0.786 30.345 29.700 -0.235 0.000 0.950 86 E HN 0.579 nan 8.360 nan 0.000 0.438 87 T N -0.892 113.577 114.554 -0.142 0.000 2.788 87 T HA 0.197 4.545 4.350 -0.003 0.000 0.287 87 T C 1.299 175.962 174.700 -0.062 0.000 1.007 87 T CA -0.400 61.660 62.100 -0.066 0.000 1.005 87 T CB 1.339 70.171 68.868 -0.059 0.000 1.012 87 T HN 0.505 nan 8.240 nan 0.000 0.530 88 G N -0.022 108.758 108.800 -0.033 0.000 2.443 88 G HA2 -0.081 3.877 3.960 -0.003 0.000 0.219 88 G HA3 -0.081 3.877 3.960 -0.003 0.000 0.219 88 G C 1.530 176.412 174.900 -0.031 0.000 1.131 88 G CA 0.420 45.504 45.100 -0.026 0.000 0.775 88 G HN 0.677 nan 8.290 nan 0.000 0.547 89 S N -0.276 115.402 115.700 -0.036 0.000 2.524 89 S HA 0.203 4.671 4.470 -0.003 0.000 0.216 89 S C 1.340 175.911 174.600 -0.048 0.000 0.987 89 S CA -0.172 58.007 58.200 -0.034 0.000 0.909 89 S CB 0.078 63.262 63.200 -0.026 0.000 0.781 89 S HN 0.333 nan 8.310 nan 0.000 0.521 90 S N 2.435 118.088 115.700 -0.079 0.000 2.558 90 S HA 0.093 4.562 4.470 -0.003 0.000 0.293 90 S C -0.242 174.322 174.600 -0.059 0.000 1.292 90 S CA 0.267 58.401 58.200 -0.110 0.000 1.063 90 S CB 0.117 63.188 63.200 -0.214 0.000 0.831 90 S HN 0.428 nan 8.310 nan 0.000 0.499 91 K N 4.486 124.867 120.400 -0.032 0.000 2.670 91 K HA 0.102 4.420 4.320 -0.003 0.000 0.274 91 K C -1.412 175.215 176.600 0.046 0.000 1.068 91 K CA -0.680 55.617 56.287 0.016 0.000 0.967 91 K CB 0.483 32.984 32.500 0.003 0.000 1.297 91 K HN 0.692 nan 8.250 nan 0.000 0.477 92 Y N 5.818 126.102 120.300 -0.026 0.000 2.904 92 Y HA -0.017 4.530 4.550 -0.005 0.000 0.336 92 Y C -1.375 174.521 175.900 -0.007 0.000 1.263 92 Y CA -0.302 57.793 58.100 -0.009 0.000 1.547 92 Y CB 0.812 39.272 38.460 -0.000 0.000 1.272 92 Y HN 0.531 nan 8.280 nan 0.000 0.596 93 P HA 0.053 nan 4.420 nan 0.000 0.253 93 P C -1.047 176.065 177.300 -0.313 0.000 1.260 93 P CA 0.496 63.085 63.100 -0.851 0.000 0.800 93 P CB 0.009 31.237 31.700 -0.786 0.000 1.162 94 N N -0.057 118.545 118.700 -0.162 0.000 3.228 94 N HA 0.157 4.895 4.740 -0.003 0.000 0.289 94 N C -0.443 175.038 175.510 -0.049 0.000 1.419 94 N CA -0.372 52.628 53.050 -0.083 0.000 1.088 94 N CB -0.110 38.337 38.487 -0.067 0.000 1.357 94 N HN 0.066 nan 8.380 nan 0.000 0.504 95 c N 1.305 119.894 118.600 -0.018 0.000 2.652 95 c HA 0.667 5.235 4.570 -0.003 0.000 0.412 95 c C 0.928 174.956 174.090 -0.102 0.000 1.294 95 c CA -0.537 55.762 56.329 -0.049 0.000 2.127 95 c CB -0.713 41.853 42.510 0.094 0.000 2.691 95 c HN 0.597 nan 8.230 nan 0.000 0.615 96 A N 2.381 125.018 122.820 -0.305 0.000 2.455 96 A HA 0.789 5.107 4.320 -0.003 0.000 0.300 96 A C -1.597 175.732 177.584 -0.426 0.000 1.040 96 A CA -0.380 51.540 52.037 -0.195 0.000 0.697 96 A CB 0.785 19.724 19.000 -0.101 0.000 1.265 96 A HN 0.773 nan 8.150 nan 0.000 0.407 97 Y N 0.661 120.984 120.300 0.038 0.000 2.499 97 Y HA 0.563 5.116 4.550 0.006 0.000 0.347 97 Y C 0.284 176.216 175.900 0.053 0.000 0.987 97 Y CA -0.611 57.518 58.100 0.049 0.000 1.044 97 Y CB 2.255 40.754 38.460 0.065 0.000 1.245 97 Y HN 0.704 nan 8.280 nan 0.000 0.461 98 K N 1.356 121.879 120.400 0.204 0.000 2.201 98 K HA 0.459 4.777 4.320 -0.003 0.000 0.278 98 K C -1.012 175.695 176.600 0.178 0.000 1.027 98 K CA -0.283 56.091 56.287 0.145 0.000 0.909 98 K CB 0.825 33.384 32.500 0.097 0.000 1.062 98 K HN 0.707 nan 8.250 nan 0.000 0.465 99 T N 3.040 117.686 114.554 0.153 0.000 2.767 99 T HA 0.279 4.627 4.350 -0.003 0.000 0.284 99 T C -0.997 173.767 174.700 0.107 0.000 0.973 99 T CA -0.334 61.863 62.100 0.161 0.000 0.996 99 T CB 1.316 70.292 68.868 0.179 0.000 0.927 99 T HN 0.560 nan 8.240 nan 0.000 0.456 100 T N 3.476 118.089 114.554 0.098 0.000 2.949 100 T HA 0.375 4.723 4.350 -0.003 0.000 0.300 100 T C -0.484 174.246 174.700 0.050 0.000 0.988 100 T CA -0.773 61.364 62.100 0.062 0.000 0.993 100 T CB 1.772 70.675 68.868 0.058 0.000 0.984 100 T HN 0.512 nan 8.240 nan 0.000 0.442 101 Q N 2.357 122.172 119.800 0.025 0.000 2.259 101 Q HA 0.761 5.099 4.340 -0.003 0.000 0.246 101 Q C -0.838 175.177 176.000 0.026 0.000 0.920 101 Q CA -0.300 55.514 55.803 0.019 0.000 0.895 101 Q CB 0.973 29.702 28.738 -0.014 0.000 1.220 101 Q HN 0.906 nan 8.270 nan 0.000 0.439 102 A N 3.302 126.143 122.820 0.035 0.000 2.599 102 A HA 0.706 5.024 4.320 -0.003 0.000 0.290 102 A C -1.599 176.000 177.584 0.026 0.000 1.101 102 A CA -0.986 51.068 52.037 0.028 0.000 0.674 102 A CB 1.545 20.564 19.000 0.033 0.000 1.277 102 A HN 0.848 nan 8.150 nan 0.000 0.419 103 N N 0.400 119.107 118.700 0.011 0.000 2.540 103 N HA 0.527 5.265 4.740 -0.003 0.000 0.275 103 N C -1.216 174.275 175.510 -0.031 0.000 1.053 103 N CA -0.443 52.601 53.050 -0.010 0.000 0.876 103 N CB 1.694 40.172 38.487 -0.016 0.000 1.284 103 N HN 0.564 nan 8.380 nan 0.000 0.518 104 K N 0.552 120.930 120.400 -0.038 0.000 2.466 104 K HA 0.414 4.732 4.320 -0.003 0.000 0.260 104 K C -1.163 175.379 176.600 -0.096 0.000 1.011 104 K CA -0.931 55.332 56.287 -0.041 0.000 0.871 104 K CB 1.550 34.077 32.500 0.046 0.000 1.404 104 K HN 0.414 nan 8.250 nan 0.000 0.450 105 H N 0.963 120.049 119.070 0.027 0.000 2.683 105 H HA 0.209 4.763 4.556 -0.003 0.000 0.339 105 H C 0.011 175.328 175.328 -0.018 0.000 1.081 105 H CA -0.193 55.858 56.048 0.006 0.000 1.432 105 H CB 0.402 30.162 29.762 -0.004 0.000 1.462 105 H HN 0.379 nan 8.280 nan 0.000 0.557 106 I N 0.707 121.306 120.570 0.049 0.000 2.607 106 I HA 0.524 4.693 4.170 -0.003 0.000 0.305 106 I C -0.703 175.288 176.117 -0.210 0.000 0.995 106 I CA -0.819 60.421 61.300 -0.101 0.000 1.148 106 I CB 1.645 39.606 38.000 -0.064 0.000 1.323 106 I HN 0.409 nan 8.210 nan 0.000 0.461 107 I N 5.766 126.075 120.570 -0.436 0.000 2.466 107 I HA 0.492 4.660 4.170 -0.003 0.000 0.289 107 I C -0.453 175.375 176.117 -0.482 0.000 1.026 107 I CA -0.933 60.165 61.300 -0.335 0.000 1.078 107 I CB 2.011 39.861 38.000 -0.250 0.000 1.249 107 I HN 0.566 nan 8.210 nan 0.000 0.429 108 V N 2.577 122.328 119.914 -0.271 0.000 2.914 108 V HA 0.915 5.033 4.120 -0.003 0.000 0.314 108 V C -0.090 175.980 176.094 -0.040 0.000 1.084 108 V CA -0.753 61.414 62.300 -0.222 0.000 0.963 108 V CB 1.750 33.481 31.823 -0.153 0.000 1.025 108 V HN 0.757 nan 8.190 nan 0.000 0.432 109 A N 1.868 124.701 122.820 0.022 0.000 2.309 109 A HA 0.745 5.063 4.320 -0.003 0.000 0.298 109 A C -0.078 177.508 177.584 0.003 0.000 1.165 109 A CA -0.285 51.798 52.037 0.078 0.000 0.821 109 A CB 0.310 19.404 19.000 0.157 0.000 1.102 109 A HN 1.150 nan 8.150 nan 0.000 0.500 110 c N 1.582 120.149 118.600 -0.056 0.000 2.493 110 c HA 0.894 5.462 4.570 -0.003 0.000 0.326 110 c C -0.065 173.704 174.090 -0.535 0.000 1.200 110 c CA -0.356 55.715 56.329 -0.430 0.000 1.739 110 c CB 0.930 42.936 42.510 -0.840 0.000 2.300 110 c HN 1.022 nan 8.230 nan 0.000 0.500 111 E N 1.064 120.958 120.200 -0.510 0.000 2.416 111 E HA 0.606 4.954 4.350 -0.003 0.000 0.280 111 E C -0.434 176.154 176.600 -0.019 0.000 1.055 111 E CA -0.228 56.092 56.400 -0.134 0.000 0.825 111 E CB 1.282 30.981 29.700 -0.001 0.000 1.312 111 E HN 1.630 nan 8.360 nan 0.000 0.452 112 G N 1.237 110.130 108.800 0.155 0.000 2.655 112 G HA2 -0.021 3.937 3.960 -0.003 0.000 0.680 112 G HA3 -0.021 3.937 3.960 -0.003 0.000 0.680 112 G C -1.436 173.559 174.900 0.158 0.000 1.302 112 G CA -0.376 44.794 45.100 0.116 0.000 0.872 112 G HN 1.097 nan 8.290 nan 0.000 0.540 113 N N 1.034 119.789 118.700 0.092 0.000 2.531 113 N HA 0.534 5.272 4.740 -0.003 0.000 0.268 113 N C -2.176 173.365 175.510 0.052 0.000 1.023 113 N CA -1.148 51.949 53.050 0.078 0.000 0.896 113 N CB 1.815 40.332 38.487 0.049 0.000 1.233 113 N HN 0.758 nan 8.380 nan 0.000 0.512 114 P HA 0.086 nan 4.420 nan 0.000 0.272 114 P C -0.958 176.407 177.300 0.109 0.000 1.230 114 P CA -0.191 62.951 63.100 0.070 0.000 0.788 114 P CB 0.821 32.546 31.700 0.043 0.000 0.949 115 Y N 2.318 122.602 120.300 -0.028 0.000 2.613 115 Y HA 0.331 4.879 4.550 -0.002 0.000 0.354 115 Y C 0.209 176.077 175.900 -0.053 0.000 1.063 115 Y CA -0.284 57.792 58.100 -0.040 0.000 1.384 115 Y CB -0.380 38.044 38.460 -0.060 0.000 1.199 115 Y HN 0.233 nan 8.280 nan 0.000 0.517 116 V N 3.592 123.382 119.914 -0.207 0.000 3.155 116 V HA 0.765 4.884 4.120 -0.003 0.000 0.313 116 V C -2.904 173.056 176.094 -0.224 0.000 1.162 116 V CA -3.433 58.760 62.300 -0.177 0.000 1.048 116 V CB 1.903 33.684 31.823 -0.070 0.000 1.092 116 V HN 0.411 nan 8.190 nan 0.000 0.447 117 P HA 0.333 nan 4.420 nan 0.000 0.271 117 P C 0.347 177.616 177.300 -0.050 0.000 1.216 117 P CA 0.243 63.285 63.100 -0.097 0.000 0.771 117 P CB 1.006 32.675 31.700 -0.052 0.000 0.864 118 V N -0.717 119.187 119.914 -0.018 0.000 3.411 118 V HA 0.382 4.501 4.120 -0.003 0.000 0.287 118 V C -0.124 176.039 176.094 0.115 0.000 1.543 118 V CA 0.200 62.517 62.300 0.029 0.000 1.028 118 V CB -0.725 31.105 31.823 0.012 0.000 0.840 118 V HN 0.585 nan 8.190 nan 0.000 0.435 119 H N -0.130 118.934 119.070 -0.010 0.000 3.029 119 H HA 0.576 5.130 4.556 -0.003 0.000 0.358 119 H C -1.956 173.395 175.328 0.038 0.000 1.129 119 H CA -0.964 55.094 56.048 0.018 0.000 1.230 119 H CB 1.814 31.573 29.762 -0.005 0.000 1.827 119 H HN 0.133 nan 8.280 nan 0.000 0.530 120 F N 4.517 124.093 119.950 -0.623 0.000 2.404 120 F HA 0.219 4.745 4.527 -0.002 0.000 0.358 120 F C 0.521 175.839 175.800 -0.803 0.000 1.120 120 F CA -0.074 57.612 58.000 -0.522 0.000 1.144 120 F CB 0.915 39.728 39.000 -0.312 0.000 1.133 120 F HN 0.790 nan 8.300 nan 0.000 0.495 121 D N 3.505 123.442 120.400 -0.772 0.000 2.262 121 D HA 0.384 5.023 4.640 -0.003 0.000 0.212 121 D C -0.315 175.874 176.300 -0.185 0.000 0.964 121 D CA 1.056 54.844 54.000 -0.353 0.000 0.875 121 D CB 0.505 41.217 40.800 -0.147 0.000 0.996 121 D HN 0.605 nan 8.370 nan 0.000 0.497 122 A N -1.060 121.525 122.820 -0.392 0.000 2.522 122 A HA 0.543 4.861 4.320 -0.003 0.000 0.291 122 A C -1.336 176.164 177.584 -0.141 0.000 1.039 122 A CA -0.302 51.675 52.037 -0.099 0.000 0.643 122 A CB 0.561 19.528 19.000 -0.054 0.000 1.310 122 A HN 0.141 nan 8.150 nan 0.000 0.436 123 S N -0.290 115.469 115.700 0.097 0.000 2.513 123 S HA 0.890 5.358 4.470 -0.003 0.000 0.299 123 S C -0.715 173.931 174.600 0.077 0.000 1.087 123 S CA -0.544 57.724 58.200 0.113 0.000 1.012 123 S CB 1.571 64.905 63.200 0.222 0.000 1.044 123 S HN 1.771 nan 8.310 nan 0.000 0.485 124 V N 0.000 119.967 119.914 0.089 0.000 2.409 124 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 124 V CA 0.000 62.356 62.300 0.093 0.000 1.235 124 V CB 0.000 31.853 31.823 0.050 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556