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 3fl3_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSXX XSSNYcNLMM 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 56.292 56.287 0.008 0.000 0.838 1 K CB 0.000 32.505 32.500 0.008 0.000 1.064 2 E N 1.998 122.205 120.200 0.011 0.000 2.452 2 E HA 0.017 4.368 4.350 0.001 0.000 0.261 2 E C -0.098 176.515 176.600 0.022 0.000 0.987 2 E CA 0.316 56.725 56.400 0.016 0.000 0.926 2 E CB 0.641 30.349 29.700 0.014 0.000 0.934 2 E HN 0.537 nan 8.360 nan 0.000 0.452 3 T N 1.236 115.805 114.554 0.026 0.000 2.849 3 T HA 0.391 4.741 4.350 0.001 0.000 0.284 3 T C 1.203 175.930 174.700 0.045 0.000 1.004 3 T CA -0.246 61.872 62.100 0.030 0.000 1.021 3 T CB 1.545 70.429 68.868 0.027 0.000 1.013 3 T HN 0.531 nan 8.240 nan 0.000 0.527 4 A N 1.183 124.029 122.820 0.045 0.000 1.908 4 A HA 0.142 4.462 4.320 0.001 0.000 0.218 4 A C 2.638 180.281 177.584 0.099 0.000 1.181 4 A CA 1.886 53.962 52.037 0.065 0.000 0.627 4 A CB -1.553 17.474 19.000 0.045 0.000 0.818 4 A HN 1.243 nan 8.150 nan 0.000 0.445 5 A N -0.238 122.624 122.820 0.070 0.000 1.898 5 A HA 0.186 4.507 4.320 0.001 0.000 0.216 5 A C 2.494 180.165 177.584 0.145 0.000 1.181 5 A CA 2.000 54.087 52.037 0.085 0.000 0.620 5 A CB -0.966 18.054 19.000 0.033 0.000 0.819 5 A HN 1.060 nan 8.150 nan 0.000 0.442 6 A N -0.148 122.730 122.820 0.097 0.000 1.933 6 A HA -0.155 4.166 4.320 0.001 0.000 0.218 6 A C 2.128 179.764 177.584 0.088 0.000 1.175 6 A CA 1.935 54.022 52.037 0.085 0.000 0.628 6 A CB -0.432 18.597 19.000 0.049 0.000 0.814 6 A HN 0.570 nan 8.150 nan 0.000 0.444 7 K N -1.439 119.017 120.400 0.092 0.000 2.097 7 K HA -0.161 4.160 4.320 0.001 0.000 0.206 7 K C 1.805 178.456 176.600 0.085 0.000 1.049 7 K CA 1.580 57.906 56.287 0.064 0.000 0.933 7 K CB -0.334 32.206 32.500 0.066 0.000 0.717 7 K HN 0.404 nan 8.250 nan 0.000 0.442 8 F N 2.275 122.254 119.950 0.048 0.000 2.102 8 F HA -0.160 4.367 4.527 0.000 0.000 0.298 8 F C 1.880 177.731 175.800 0.085 0.000 1.105 8 F CA 1.764 59.838 58.000 0.123 0.000 1.239 8 F CB -0.022 39.048 39.000 0.116 0.000 0.991 8 F HN 0.129 nan 8.300 nan 0.000 0.474 9 E N -0.111 120.235 120.200 0.244 0.000 2.085 9 E HA -0.281 4.069 4.350 0.001 0.000 0.194 9 E C 2.303 178.868 176.600 -0.058 0.000 0.994 9 E CA 1.323 57.782 56.400 0.099 0.000 0.801 9 E CB -0.283 29.497 29.700 0.134 0.000 0.743 9 E HN 0.417 nan 8.360 nan 0.000 0.453 10 R N 0.912 121.371 120.500 -0.068 0.000 2.090 10 R HA -0.124 4.217 4.340 0.001 0.000 0.228 10 R C 2.014 178.186 176.300 -0.214 0.000 1.110 10 R CA 1.287 57.324 56.100 -0.105 0.000 0.973 10 R CB 0.118 30.375 30.300 -0.072 0.000 0.869 10 R HN 0.179 nan 8.270 nan 0.000 0.440 11 Q N -1.342 118.246 119.800 -0.353 0.000 2.331 11 Q HA -0.056 4.285 4.340 0.001 0.000 0.203 11 Q C 0.825 176.287 176.000 -0.897 0.000 0.944 11 Q CA 0.779 56.194 55.803 -0.648 0.000 0.892 11 Q CB 0.472 28.661 28.738 -0.915 0.000 0.983 11 Q HN 0.574 nan 8.270 nan 0.000 0.482 12 H N -2.077 116.750 119.070 -0.404 0.000 3.643 12 H HA 0.248 4.805 4.556 0.001 0.000 0.256 12 H C 0.117 175.267 175.328 -0.297 0.000 1.107 12 H CA -0.015 55.762 56.048 -0.451 0.000 1.175 12 H CB 0.929 30.149 29.762 -0.903 0.000 1.519 12 H HN 0.085 nan 8.280 nan 0.000 0.565 13 M N 1.368 120.887 119.600 -0.135 0.000 2.209 13 M HA 0.228 4.708 4.480 0.001 0.000 0.355 13 M C -0.499 175.787 176.300 -0.023 0.000 1.171 13 M CA -0.137 55.149 55.300 -0.024 0.000 1.069 13 M CB 1.456 34.081 32.600 0.042 0.000 1.622 13 M HN 0.001 nan 8.290 nan 0.000 0.459 14 D N 1.543 121.940 120.400 -0.004 0.000 2.978 14 D HA 0.206 4.847 4.640 0.001 0.000 0.268 14 D C -1.035 175.268 176.300 0.005 0.000 1.252 14 D CA 0.008 54.003 54.000 -0.008 0.000 0.771 14 D CB 0.742 41.531 40.800 -0.019 0.000 1.361 14 D HN 0.372 nan 8.370 nan 0.000 0.558 15 S N 0.209 115.918 115.700 0.016 0.000 2.533 15 S HA 0.120 4.591 4.470 0.001 0.000 0.282 15 S C 1.402 176.011 174.600 0.015 0.000 1.304 15 S CA -0.236 57.977 58.200 0.022 0.000 1.063 15 S CB 1.484 64.702 63.200 0.029 0.000 0.881 15 S HN 0.310 nan 8.310 nan 0.000 0.493 16 S N 1.744 117.453 115.700 0.015 0.000 2.446 16 S HA -0.004 4.467 4.470 0.001 0.000 0.225 16 S C 1.391 176.000 174.600 0.016 0.000 1.016 16 S CA 0.448 58.655 58.200 0.012 0.000 0.943 16 S CB -0.013 63.193 63.200 0.010 0.000 0.786 16 S HN 0.932 nan 8.310 nan 0.000 0.508 17 T N -0.288 114.278 114.554 0.020 0.000 2.824 17 T HA 0.481 4.831 4.350 0.001 0.000 0.277 17 T C 0.585 175.298 174.700 0.021 0.000 0.975 17 T CA -0.587 61.526 62.100 0.022 0.000 0.966 17 T CB 0.912 69.794 68.868 0.023 0.000 1.054 17 T HN -0.012 nan 8.240 nan 0.000 0.533 23 S N 3.614 119.345 115.700 0.051 0.000 2.570 23 S HA -0.342 4.128 4.470 0.001 0.000 0.328 23 S C 1.390 176.045 174.600 0.093 0.000 1.282 23 S CA 2.689 60.928 58.200 0.066 0.000 1.204 23 S CB -0.700 62.525 63.200 0.041 0.000 1.271 23 S HN 0.923 nan 8.310 nan 0.000 0.449 24 N N -0.730 118.020 118.700 0.083 0.000 2.314 24 N HA 0.003 4.743 4.740 0.001 0.000 0.200 24 N C 1.413 176.975 175.510 0.087 0.000 1.135 24 N CA 0.409 53.507 53.050 0.080 0.000 0.835 24 N CB -0.296 38.218 38.487 0.044 0.000 0.989 24 N HN 0.691 nan 8.380 nan 0.000 0.478 25 Y N 1.334 121.624 120.300 -0.015 0.000 2.081 25 Y HA -0.335 4.215 4.550 0.000 0.000 0.280 25 Y C 2.262 178.128 175.900 -0.057 0.000 1.163 25 Y CA 1.804 59.871 58.100 -0.055 0.000 1.135 25 Y CB -0.459 37.963 38.460 -0.064 0.000 0.970 25 Y HN 0.176 nan 8.280 nan 0.000 0.498 26 c N 0.857 119.539 118.600 0.137 0.000 2.446 26 c HA -0.166 4.405 4.570 0.001 0.000 0.277 26 c C 2.493 176.542 174.090 -0.067 0.000 1.275 26 c CA 1.143 57.480 56.329 0.013 0.000 1.727 26 c CB -1.422 41.179 42.510 0.152 0.000 2.010 26 c HN 0.646 nan 8.230 nan 0.000 0.486 27 N N 1.190 119.943 118.700 0.088 0.000 2.061 27 N HA -0.108 4.632 4.740 0.001 0.000 0.193 27 N C 1.496 177.009 175.510 0.006 0.000 1.030 27 N CA 1.391 54.523 53.050 0.137 0.000 0.856 27 N CB -0.551 38.007 38.487 0.118 0.000 1.023 27 N HN 0.447 nan 8.380 nan 0.000 0.424 28 L N 0.153 121.324 121.223 -0.086 0.000 2.095 28 L HA 0.038 4.379 4.340 0.001 0.000 0.204 28 L C 2.316 179.055 176.870 -0.218 0.000 1.080 28 L CA 0.746 55.508 54.840 -0.132 0.000 0.759 28 L CB -0.233 41.736 42.059 -0.150 0.000 0.914 28 L HN 0.106 nan 8.230 nan 0.000 0.439 29 M N -1.222 118.131 119.600 -0.412 0.000 2.229 29 M HA -0.053 4.428 4.480 0.001 0.000 0.264 29 M C 1.214 177.402 176.300 -0.187 0.000 1.063 29 M CA 1.088 56.085 55.300 -0.504 0.000 1.114 29 M CB -0.545 31.355 32.600 -1.166 0.000 1.387 29 M HN 0.155 nan 8.290 nan 0.000 0.420 34 N N 0.846 119.563 118.700 0.029 0.000 2.776 34 N HA -0.169 4.571 4.740 0.001 0.000 0.249 34 N C 0.359 175.892 175.510 0.039 0.000 1.111 34 N CA 0.936 54.006 53.050 0.034 0.000 0.711 34 N CB -1.571 36.933 38.487 0.027 0.000 1.065 34 N HN 0.338 nan 8.380 nan 0.000 0.556 35 L N -0.048 121.199 121.223 0.039 0.000 2.653 35 L HA 0.145 4.486 4.340 0.001 0.000 0.231 35 L C 1.284 178.207 176.870 0.088 0.000 1.153 35 L CA 0.932 55.793 54.840 0.035 0.000 0.933 35 L CB -0.000 42.051 42.059 -0.013 0.000 1.175 35 L HN 0.269 nan 8.230 nan 0.000 0.473 36 T N -5.990 108.633 114.554 0.116 0.000 3.393 36 T HA 0.136 4.486 4.350 0.001 0.000 0.298 36 T C 1.149 175.987 174.700 0.230 0.000 1.004 36 T CA -0.469 61.749 62.100 0.197 0.000 0.956 36 T CB 0.404 69.405 68.868 0.222 0.000 1.182 36 T HN 0.007 nan 8.240 nan 0.000 0.497 37 K N 1.158 121.647 120.400 0.149 0.000 2.057 37 K HA -0.049 4.272 4.320 0.001 0.000 0.206 37 K C 0.877 177.578 176.600 0.168 0.000 1.050 37 K CA 1.598 57.977 56.287 0.154 0.000 0.935 37 K CB 0.153 32.701 32.500 0.080 0.000 0.715 37 K HN 0.266 nan 8.250 nan 0.000 0.439 38 D N -0.888 119.511 120.400 -0.003 0.000 2.479 38 D HA 0.029 4.670 4.640 0.001 0.000 0.221 38 D C 0.192 176.094 176.300 -0.664 0.000 1.104 38 D CA 0.205 54.060 54.000 -0.242 0.000 0.849 38 D CB 0.735 41.447 40.800 -0.146 0.000 1.072 38 D HN 0.225 nan 8.370 nan 0.000 0.502 39 R N -0.782 119.496 120.500 -0.370 0.000 2.728 39 R HA 0.324 4.665 4.340 0.001 0.000 0.274 39 R C -1.629 174.710 176.300 0.064 0.000 1.032 39 R CA -0.619 55.294 56.100 -0.311 0.000 0.866 39 R CB 0.248 30.424 30.300 -0.207 0.000 1.263 39 R HN -0.136 nan 8.270 nan 0.000 0.475 40 c N 1.958 120.643 118.600 0.142 0.000 2.482 40 c HA 0.301 4.872 4.570 0.001 0.000 0.378 40 c C 0.566 174.756 174.090 0.167 0.000 1.284 40 c CA -0.363 56.086 56.329 0.199 0.000 1.826 40 c CB 0.012 42.599 42.510 0.128 0.000 2.473 40 c HN 0.670 nan 8.230 nan 0.000 0.562 41 K N 5.105 125.629 120.400 0.206 0.000 2.383 41 K HA 0.105 4.425 4.320 0.001 0.000 0.286 41 K C -1.391 175.341 176.600 0.220 0.000 1.051 41 K CA -0.851 55.520 56.287 0.140 0.000 0.974 41 K CB 0.851 33.394 32.500 0.071 0.000 0.968 41 K HN 0.364 nan 8.250 nan 0.000 0.475 42 P HA -0.158 nan 4.420 nan 0.000 0.216 42 P C -0.044 177.365 177.300 0.182 0.000 1.150 42 P CA 0.840 64.024 63.100 0.140 0.000 0.837 42 P CB -0.033 31.709 31.700 0.070 0.000 0.786 43 V N -4.837 115.142 119.914 0.107 0.000 3.114 43 V HA 0.806 4.926 4.120 0.001 0.000 0.308 43 V C -1.091 174.973 176.094 -0.050 0.000 1.168 43 V CA -1.112 61.227 62.300 0.064 0.000 1.015 43 V CB 2.055 33.895 31.823 0.029 0.000 1.050 43 V HN -0.059 nan 8.190 nan 0.000 0.433 44 N N -0.159 118.458 118.700 -0.138 0.000 2.823 44 N HA 0.746 5.486 4.740 0.001 0.000 0.251 44 N C -1.429 173.837 175.510 -0.407 0.000 1.392 44 N CA -0.124 52.727 53.050 -0.332 0.000 0.864 44 N CB 2.760 40.968 38.487 -0.464 0.000 1.481 44 N HN 0.996 nan 8.380 nan 0.000 0.508 45 T N 1.349 115.507 114.554 -0.659 0.000 2.886 45 T HA 0.575 4.925 4.350 0.001 0.000 0.292 45 T C -1.330 172.909 174.700 -0.767 0.000 1.012 45 T CA -0.231 61.479 62.100 -0.650 0.000 0.982 45 T CB 0.353 68.645 68.868 -0.960 0.000 1.018 45 T HN 0.258 nan 8.240 nan 0.000 0.451 46 F N 1.540 121.309 119.950 -0.301 0.000 2.480 46 F HA 0.656 5.183 4.527 0.000 0.000 0.329 46 F C 0.037 175.545 175.800 -0.487 0.000 1.091 46 F CA -0.927 56.907 58.000 -0.276 0.000 0.972 46 F CB 1.560 40.543 39.000 -0.029 0.000 1.150 46 F HN 0.170 nan 8.300 nan 0.000 0.467 47 V N 3.179 122.961 119.914 -0.220 0.000 2.483 47 V HA 0.245 4.366 4.120 0.001 0.000 0.295 47 V C 0.162 176.052 176.094 -0.340 0.000 1.035 47 V CA -0.659 61.471 62.300 -0.282 0.000 0.896 47 V CB 1.416 33.214 31.823 -0.041 0.000 0.986 47 V HN 0.746 nan 8.190 nan 0.000 0.447 48 H N 1.201 120.305 119.070 0.056 0.000 2.586 48 H HA 0.308 4.865 4.556 0.000 0.000 0.273 48 H C 0.535 175.877 175.328 0.023 0.000 0.997 48 H CA -0.208 55.858 56.048 0.029 0.000 1.177 48 H CB 0.582 30.338 29.762 -0.011 0.000 1.471 48 H HN 0.585 nan 8.280 nan 0.000 0.538 49 E N 1.259 121.509 120.200 0.084 0.000 2.351 49 E HA 0.107 4.458 4.350 0.001 0.000 0.255 49 E C 0.737 177.370 176.600 0.056 0.000 1.188 49 E CA -0.276 56.162 56.400 0.064 0.000 0.940 49 E CB 0.950 30.677 29.700 0.045 0.000 1.094 49 E HN 0.226 nan 8.360 nan 0.000 0.474 50 S N 0.008 115.734 115.700 0.044 0.000 2.576 50 S HA -0.030 4.440 4.470 0.001 0.000 0.272 50 S C 1.129 175.748 174.600 0.032 0.000 1.352 50 S CA -0.530 57.692 58.200 0.037 0.000 1.021 50 S CB 0.487 63.704 63.200 0.029 0.000 0.887 50 S HN 0.494 nan 8.310 nan 0.000 0.542 51 L N 2.191 123.431 121.223 0.029 0.000 2.083 51 L HA 0.098 4.438 4.340 0.001 0.000 0.209 51 L C 2.568 179.447 176.870 0.016 0.000 1.083 51 L CA 2.301 57.155 54.840 0.024 0.000 0.752 51 L CB -1.515 40.558 42.059 0.022 0.000 0.899 51 L HN 0.943 nan 8.230 nan 0.000 0.433 52 A N -0.846 121.983 122.820 0.016 0.000 1.933 52 A HA -0.210 4.110 4.320 0.001 0.000 0.218 52 A C 1.989 179.579 177.584 0.010 0.000 1.175 52 A CA 1.845 53.889 52.037 0.011 0.000 0.628 52 A CB -0.789 18.219 19.000 0.013 0.000 0.814 52 A HN 0.510 nan 8.150 nan 0.000 0.444 53 D N -0.370 120.040 120.400 0.017 0.000 2.117 53 D HA -0.088 4.553 4.640 0.001 0.000 0.198 53 D C 2.054 178.360 176.300 0.010 0.000 0.982 53 D CA 1.331 55.342 54.000 0.018 0.000 0.828 53 D CB -0.311 40.505 40.800 0.027 0.000 0.967 53 D HN 0.216 nan 8.370 nan 0.000 0.464 54 V N 0.726 120.647 119.914 0.012 0.000 2.358 54 V HA -0.235 3.886 4.120 0.001 0.000 0.246 54 V C 2.390 178.472 176.094 -0.021 0.000 1.047 54 V CA 1.521 63.824 62.300 0.005 0.000 1.035 54 V CB -0.511 31.324 31.823 0.021 0.000 0.658 54 V HN 0.200 nan 8.190 nan 0.000 0.452 55 Q N -0.081 119.707 119.800 -0.020 0.000 2.170 55 Q HA -0.136 4.205 4.340 0.001 0.000 0.203 55 Q C 2.333 178.297 176.000 -0.060 0.000 0.976 55 Q CA 1.552 57.330 55.803 -0.041 0.000 0.858 55 Q CB -0.408 28.316 28.738 -0.024 0.000 0.907 55 Q HN 0.675 nan 8.270 nan 0.000 0.433 56 A N 0.321 123.116 122.820 -0.041 0.000 2.125 56 A HA -0.107 4.214 4.320 0.001 0.000 0.219 56 A C 2.178 179.705 177.584 -0.095 0.000 1.156 56 A CA 0.882 52.889 52.037 -0.049 0.000 0.671 56 A CB -0.403 18.589 19.000 -0.014 0.000 0.794 56 A HN 0.214 nan 8.150 nan 0.000 0.459 57 V N -1.090 118.764 119.914 -0.100 0.000 2.594 57 V HA -0.286 3.835 4.120 0.001 0.000 0.253 57 V C 2.263 178.230 176.094 -0.213 0.000 1.069 57 V CA 1.734 63.958 62.300 -0.127 0.000 1.082 57 V CB -1.079 30.700 31.823 -0.074 0.000 0.680 57 V HN 0.712 nan 8.190 nan 0.000 0.469 58 c N -0.548 117.877 118.600 -0.290 0.000 2.466 58 c HA -0.008 4.562 4.570 0.001 0.000 0.283 58 c C 2.379 176.004 174.090 -0.775 0.000 1.472 58 c CA 1.206 57.168 56.329 -0.611 0.000 1.765 58 c CB -1.259 41.020 42.510 -0.385 0.000 1.724 58 c HN 0.548 nan 8.230 nan 0.000 0.560 59 S N -1.066 114.397 115.700 -0.394 0.000 2.754 59 S HA 0.206 4.676 4.470 0.001 0.000 0.247 59 S C 0.763 175.285 174.600 -0.130 0.000 1.031 59 S CA -0.291 57.763 58.200 -0.244 0.000 1.014 59 S CB -0.083 63.058 63.200 -0.098 0.000 0.918 59 S HN 0.650 nan 8.310 nan 0.000 0.519 60 Q N 0.873 120.551 119.800 -0.203 0.000 3.073 60 Q HA 0.374 4.714 4.340 0.001 0.000 0.219 60 Q C -0.289 175.580 176.000 -0.219 0.000 1.167 60 Q CA -0.493 54.992 55.803 -0.530 0.000 0.334 60 Q CB -0.031 28.119 28.738 -0.980 0.000 5.769 60 Q HN 0.009 nan 8.270 nan 0.000 0.319 61 K N 2.399 122.625 120.400 -0.290 0.000 2.285 61 K HA 0.121 4.441 4.320 0.001 0.000 0.286 61 K C -0.966 175.597 176.600 -0.062 0.000 1.072 61 K CA 0.131 56.420 56.287 0.003 0.000 0.913 61 K CB -0.219 32.310 32.500 0.049 0.000 1.067 61 K HN 0.460 nan 8.250 nan 0.000 0.479 62 N N 3.544 122.164 118.700 -0.132 0.000 2.470 62 N HA 0.199 4.939 4.740 0.001 0.000 0.268 62 N C -0.497 174.822 175.510 -0.319 0.000 1.136 62 N CA -0.288 52.440 53.050 -0.537 0.000 0.961 62 N CB 0.570 38.864 38.487 -0.323 0.000 1.067 62 N HN 0.383 nan 8.380 nan 0.000 0.468 63 V N 0.197 119.895 119.914 -0.361 0.000 3.181 63 V HA 0.804 4.925 4.120 0.001 0.000 0.308 63 V C -0.426 175.563 176.094 -0.174 0.000 1.214 63 V CA -1.219 60.964 62.300 -0.194 0.000 1.053 63 V CB 0.991 32.729 31.823 -0.142 0.000 1.069 63 V HN 0.662 nan 8.190 nan 0.000 0.441 64 A N 0.511 123.265 122.820 -0.110 0.000 2.401 64 A HA 0.618 4.939 4.320 0.001 0.000 0.259 64 A C 0.417 177.958 177.584 -0.072 0.000 1.103 64 A CA -0.146 51.841 52.037 -0.084 0.000 0.789 64 A CB -0.112 18.854 19.000 -0.058 0.000 1.035 64 A HN 1.200 nan 8.150 nan 0.000 0.491 65 c N 1.601 120.165 118.600 -0.060 0.000 2.649 65 c HA 0.174 4.745 4.570 0.001 0.000 0.377 65 c C 2.084 176.160 174.090 -0.023 0.000 1.321 65 c CA -0.450 55.858 56.329 -0.034 0.000 2.368 65 c CB 0.153 42.647 42.510 -0.027 0.000 2.597 65 c HN 1.054 nan 8.230 nan 0.000 0.678 66 K N 1.479 121.878 120.400 -0.002 0.000 2.103 66 K HA -0.163 4.157 4.320 0.001 0.000 0.207 66 K C 1.434 178.030 176.600 -0.007 0.000 1.048 66 K CA 1.949 58.237 56.287 0.003 0.000 0.930 66 K CB -0.183 32.333 32.500 0.027 0.000 0.716 66 K HN 0.770 nan 8.250 nan 0.000 0.444 67 N N -0.559 118.130 118.700 -0.018 0.000 2.449 67 N HA 0.007 4.747 4.740 0.001 0.000 0.191 67 N C 0.884 176.376 175.510 -0.030 0.000 1.161 67 N CA 0.963 53.996 53.050 -0.028 0.000 0.863 67 N CB 0.660 39.118 38.487 -0.049 0.000 0.980 67 N HN 0.266 nan 8.380 nan 0.000 0.458 68 G N -0.886 107.896 108.800 -0.030 0.000 2.213 68 G HA2 -0.276 3.685 3.960 0.001 0.000 0.226 68 G HA3 -0.276 3.685 3.960 0.001 0.000 0.226 68 G C -0.216 174.664 174.900 -0.033 0.000 0.992 68 G CA -0.064 45.018 45.100 -0.029 0.000 0.632 68 G HN 0.475 nan 8.290 nan 0.000 0.511 69 Q N 0.550 120.327 119.800 -0.039 0.000 2.421 69 Q HA 0.436 4.777 4.340 0.001 0.000 0.255 69 Q C 1.538 177.514 176.000 -0.040 0.000 1.013 69 Q CA 0.801 56.583 55.803 -0.035 0.000 0.895 69 Q CB 0.617 29.331 28.738 -0.040 0.000 1.271 69 Q HN 0.459 nan 8.270 nan 0.000 0.460 70 T N -2.509 112.028 114.554 -0.029 0.000 3.122 70 T HA 0.016 4.366 4.350 0.001 0.000 0.250 70 T C 0.537 175.207 174.700 -0.049 0.000 1.067 70 T CA -0.219 61.853 62.100 -0.046 0.000 0.966 70 T CB -0.084 68.769 68.868 -0.025 0.000 1.002 70 T HN 0.601 nan 8.240 nan 0.000 0.542 71 N N 0.385 119.081 118.700 -0.007 0.000 2.376 71 N HA 0.155 4.896 4.740 0.001 0.000 0.249 71 N C -0.458 175.066 175.510 0.023 0.000 1.140 71 N CA -0.505 52.592 53.050 0.079 0.000 0.870 71 N CB -0.813 37.774 38.487 0.167 0.000 1.124 71 N HN 0.266 nan 8.380 nan 0.000 0.505 72 c N 0.475 118.984 118.600 -0.150 0.000 2.364 72 c HA 0.564 5.134 4.570 0.001 0.000 0.356 72 c C -0.662 173.160 174.090 -0.447 0.000 1.201 72 c CA -0.267 55.975 56.329 -0.144 0.000 2.227 72 c CB -0.271 42.173 42.510 -0.110 0.000 2.387 72 c HN 0.439 nan 8.230 nan 0.000 0.546 73 Y N 0.837 121.084 120.300 -0.087 0.000 2.433 73 Y HA 0.416 4.967 4.550 0.001 0.000 0.337 73 Y C -0.059 175.762 175.900 -0.132 0.000 1.026 73 Y CA -0.370 57.669 58.100 -0.101 0.000 1.037 73 Y CB 1.230 39.626 38.460 -0.106 0.000 1.245 73 Y HN 0.623 nan 8.280 nan 0.000 0.443 74 Q N 2.366 122.145 119.800 -0.034 0.000 2.256 74 Q HA 0.501 4.841 4.340 0.001 0.000 0.257 74 Q C -0.529 175.442 176.000 -0.049 0.000 0.936 74 Q CA -0.833 54.940 55.803 -0.050 0.000 0.903 74 Q CB 1.202 29.899 28.738 -0.068 0.000 1.263 74 Q HN 0.785 nan 8.270 nan 0.000 0.440 75 S N 3.095 118.801 115.700 0.010 0.000 2.562 75 S HA 0.041 4.512 4.470 0.001 0.000 0.281 75 S C 0.391 175.105 174.600 0.191 0.000 1.333 75 S CA -0.384 57.841 58.200 0.041 0.000 1.052 75 S CB 0.356 63.611 63.200 0.091 0.000 0.884 75 S HN 0.666 nan 8.310 nan 0.000 0.506 76 Y N 1.884 122.269 120.300 0.141 0.000 2.293 76 Y HA 0.094 4.644 4.550 0.001 0.000 0.291 76 Y C 1.553 177.599 175.900 0.242 0.000 1.137 76 Y CA 0.180 58.362 58.100 0.137 0.000 1.202 76 Y CB -0.582 37.929 38.460 0.086 0.000 0.990 76 Y HN 0.581 nan 8.280 nan 0.000 0.537 77 S N -0.628 115.285 115.700 0.356 0.000 2.638 77 S HA 0.373 4.844 4.470 0.001 0.000 0.298 77 S C 0.168 174.736 174.600 -0.054 0.000 1.111 77 S CA -0.755 57.553 58.200 0.181 0.000 1.027 77 S CB 1.444 64.708 63.200 0.106 0.000 1.064 77 S HN 0.289 nan 8.310 nan 0.000 0.525 78 T N 0.245 114.605 114.554 -0.324 0.000 2.860 78 T HA 0.547 4.898 4.350 0.001 0.000 0.299 78 T C -0.158 174.464 174.700 -0.130 0.000 1.045 78 T CA -0.361 61.488 62.100 -0.418 0.000 1.071 78 T CB -0.022 68.631 68.868 -0.359 0.000 0.985 78 T HN 0.490 nan 8.240 nan 0.000 0.537 79 M N 1.493 121.044 119.600 -0.081 0.000 2.572 79 M HA 0.377 4.858 4.480 0.001 0.000 0.299 79 M C 0.058 176.364 176.300 0.009 0.000 1.205 79 M CA -0.920 54.373 55.300 -0.012 0.000 0.876 79 M CB 2.598 35.210 32.600 0.020 0.000 1.728 79 M HN 0.749 nan 8.290 nan 0.000 0.458 80 S N 3.222 118.946 115.700 0.040 0.000 2.488 80 S HA 0.602 5.072 4.470 0.001 0.000 0.278 80 S C -0.629 174.026 174.600 0.091 0.000 1.259 80 S CA -0.533 57.721 58.200 0.089 0.000 1.061 80 S CB -0.294 62.983 63.200 0.128 0.000 0.910 80 S HN 0.562 nan 8.310 nan 0.000 0.491 81 I N 1.471 122.092 120.570 0.086 0.000 3.191 81 I HA 0.700 4.871 4.170 0.001 0.000 0.313 81 I C -0.880 175.279 176.117 0.070 0.000 1.193 81 I CA -0.865 60.407 61.300 -0.047 0.000 0.968 81 I CB 2.326 40.308 38.000 -0.029 0.000 1.262 81 I HN 0.337 nan 8.210 nan 0.000 0.456 82 T N 1.323 115.909 114.554 0.053 0.000 2.848 82 T HA 0.396 4.746 4.350 0.001 0.000 0.285 82 T C -1.252 173.498 174.700 0.084 0.000 0.995 82 T CA -0.398 61.778 62.100 0.126 0.000 0.970 82 T CB 1.422 70.406 68.868 0.192 0.000 0.976 82 T HN 0.515 nan 8.240 nan 0.000 0.441 83 D N 1.574 122.010 120.400 0.060 0.000 2.168 83 D HA 0.437 5.077 4.640 0.001 0.000 0.246 83 D C -0.543 175.808 176.300 0.085 0.000 1.050 83 D CA -0.205 53.810 54.000 0.026 0.000 0.857 83 D CB 1.396 42.209 40.800 0.022 0.000 1.169 83 D HN 0.481 nan 8.370 nan 0.000 0.453 84 c N 2.433 121.073 118.600 0.065 0.000 2.351 84 c HA 0.639 5.210 4.570 0.001 0.000 0.326 84 c C 0.381 174.576 174.090 0.175 0.000 1.272 84 c CA -0.789 55.612 56.329 0.119 0.000 1.650 84 c CB 0.658 43.156 42.510 -0.021 0.000 2.257 84 c HN 0.539 nan 8.230 nan 0.000 0.505 85 R N 2.060 122.733 120.500 0.288 0.000 2.574 85 R HA 0.359 4.700 4.340 0.001 0.000 0.288 85 R C -0.660 175.784 176.300 0.240 0.000 1.004 85 R CA -0.343 55.902 56.100 0.241 0.000 0.895 85 R CB 1.265 31.639 30.300 0.123 0.000 1.191 85 R HN 0.899 nan 8.270 nan 0.000 0.444 86 E N 2.013 122.273 120.200 0.101 0.000 2.413 86 E HA 0.008 4.359 4.350 0.001 0.000 0.263 86 E C -0.207 176.322 176.600 -0.119 0.000 1.015 86 E CA 0.167 56.422 56.400 -0.242 0.000 0.916 86 E CB 0.792 30.367 29.700 -0.209 0.000 0.947 86 E HN 0.636 nan 8.360 nan 0.000 0.440 87 T N 0.579 115.040 114.554 -0.155 0.000 2.814 87 T HA 0.323 4.674 4.350 0.001 0.000 0.284 87 T C 1.254 175.914 174.700 -0.066 0.000 0.998 87 T CA -0.326 61.732 62.100 -0.069 0.000 0.935 87 T CB 1.275 70.111 68.868 -0.054 0.000 1.167 87 T HN 0.488 nan 8.240 nan 0.000 0.545 88 G N -0.236 108.542 108.800 -0.037 0.000 2.448 88 G HA2 -0.056 3.905 3.960 0.001 0.000 0.218 88 G HA3 -0.056 3.905 3.960 0.001 0.000 0.218 88 G C 1.628 176.507 174.900 -0.035 0.000 1.135 88 G CA 0.434 45.517 45.100 -0.029 0.000 0.784 88 G HN 0.657 nan 8.290 nan 0.000 0.543 89 S N 0.053 115.730 115.700 -0.039 0.000 2.481 89 S HA 0.091 4.562 4.470 0.001 0.000 0.231 89 S C 1.506 176.075 174.600 -0.052 0.000 0.996 89 S CA 0.116 58.294 58.200 -0.037 0.000 0.942 89 S CB -0.061 63.119 63.200 -0.033 0.000 0.768 89 S HN 0.341 nan 8.310 nan 0.000 0.520 90 S N 2.053 117.703 115.700 -0.083 0.000 2.563 90 S HA 0.140 4.610 4.470 0.001 0.000 0.294 90 S C -0.278 174.284 174.600 -0.063 0.000 1.279 90 S CA 0.201 58.333 58.200 -0.113 0.000 1.069 90 S CB 0.115 63.186 63.200 -0.215 0.000 0.828 90 S HN 0.382 nan 8.310 nan 0.000 0.497 91 K N 4.190 124.565 120.400 -0.041 0.000 2.606 91 K HA 0.084 4.405 4.320 0.001 0.000 0.259 91 K C -1.536 175.083 176.600 0.032 0.000 1.001 91 K CA -0.659 55.634 56.287 0.009 0.000 0.881 91 K CB 0.723 33.223 32.500 0.001 0.000 1.288 91 K HN 0.724 nan 8.250 nan 0.000 0.452 92 Y N 5.946 126.232 120.300 -0.023 0.000 2.811 92 Y HA 0.021 4.571 4.550 -0.000 0.000 0.334 92 Y C -1.443 174.454 175.900 -0.005 0.000 1.247 92 Y CA -0.327 57.769 58.100 -0.007 0.000 1.526 92 Y CB 0.816 39.277 38.460 0.001 0.000 1.284 92 Y HN 0.477 nan 8.280 nan 0.000 0.586 93 P HA 0.109 nan 4.420 nan 0.000 0.253 93 P C -1.260 175.785 177.300 -0.425 0.000 1.459 93 P CA 0.290 62.722 63.100 -1.113 0.000 0.908 93 P CB -0.148 30.951 31.700 -1.001 0.000 1.470 94 N N -0.110 118.455 118.700 -0.226 0.000 3.114 94 N HA 0.171 4.912 4.740 0.001 0.000 0.289 94 N C -0.460 175.004 175.510 -0.077 0.000 1.519 94 N CA -0.447 52.532 53.050 -0.117 0.000 1.026 94 N CB 0.016 38.450 38.487 -0.087 0.000 1.306 94 N HN 0.068 nan 8.380 nan 0.000 0.495 95 c N 1.396 119.968 118.600 -0.047 0.000 2.644 95 c HA 0.642 5.213 4.570 0.001 0.000 0.417 95 c C 0.950 174.979 174.090 -0.102 0.000 1.304 95 c CA -0.489 55.807 56.329 -0.056 0.000 2.035 95 c CB -0.761 41.808 42.510 0.098 0.000 2.673 95 c HN 0.580 nan 8.230 nan 0.000 0.602 96 A N 2.618 125.253 122.820 -0.308 0.000 2.455 96 A HA 0.825 5.146 4.320 0.001 0.000 0.300 96 A C -1.566 175.744 177.584 -0.457 0.000 1.040 96 A CA -0.359 51.554 52.037 -0.205 0.000 0.697 96 A CB 0.835 19.767 19.000 -0.113 0.000 1.265 96 A HN 0.781 nan 8.150 nan 0.000 0.407 97 Y N 0.292 120.614 120.300 0.037 0.000 2.545 97 Y HA 0.587 5.140 4.550 0.005 0.000 0.348 97 Y C 0.148 176.079 175.900 0.053 0.000 1.002 97 Y CA -0.645 57.485 58.100 0.049 0.000 1.039 97 Y CB 2.379 40.879 38.460 0.066 0.000 1.271 97 Y HN 0.733 nan 8.280 nan 0.000 0.467 98 K N 0.728 121.255 120.400 0.212 0.000 2.156 98 K HA 0.534 4.854 4.320 0.001 0.000 0.271 98 K C -1.015 175.690 176.600 0.175 0.000 0.995 98 K CA -0.260 56.116 56.287 0.148 0.000 0.890 98 K CB 0.866 33.426 32.500 0.100 0.000 1.073 98 K HN 0.671 nan 8.250 nan 0.000 0.454 99 T N 3.078 117.718 114.554 0.144 0.000 2.758 99 T HA 0.299 4.649 4.350 0.001 0.000 0.285 99 T C -1.024 173.727 174.700 0.087 0.000 0.981 99 T CA -0.486 61.700 62.100 0.143 0.000 0.965 99 T CB 1.311 70.271 68.868 0.154 0.000 0.927 99 T HN 0.561 nan 8.240 nan 0.000 0.448 100 T N 3.592 118.193 114.554 0.077 0.000 2.840 100 T HA 0.391 4.742 4.350 0.001 0.000 0.287 100 T C -0.344 174.375 174.700 0.032 0.000 0.991 100 T CA -0.736 61.392 62.100 0.046 0.000 0.964 100 T CB 1.737 70.634 68.868 0.048 0.000 0.954 100 T HN 0.497 nan 8.240 nan 0.000 0.438 101 Q N 2.298 122.102 119.800 0.007 0.000 2.259 101 Q HA 0.724 5.065 4.340 0.001 0.000 0.246 101 Q C -0.833 175.178 176.000 0.018 0.000 0.920 101 Q CA -0.281 55.524 55.803 0.003 0.000 0.895 101 Q CB 0.882 29.597 28.738 -0.038 0.000 1.220 101 Q HN 0.890 nan 8.270 nan 0.000 0.439 102 A N 3.476 126.314 122.820 0.031 0.000 2.602 102 A HA 0.709 5.029 4.320 0.001 0.000 0.290 102 A C -1.536 176.064 177.584 0.027 0.000 1.114 102 A CA -0.973 51.081 52.037 0.028 0.000 0.683 102 A CB 1.579 20.600 19.000 0.035 0.000 1.281 102 A HN 0.856 nan 8.150 nan 0.000 0.416 103 N N 0.422 119.130 118.700 0.012 0.000 2.540 103 N HA 0.519 5.260 4.740 0.001 0.000 0.275 103 N C -1.228 174.262 175.510 -0.033 0.000 1.053 103 N CA -0.465 52.580 53.050 -0.009 0.000 0.876 103 N CB 1.613 40.089 38.487 -0.019 0.000 1.284 103 N HN 0.542 nan 8.380 nan 0.000 0.518 104 K N 0.753 121.129 120.400 -0.041 0.000 2.522 104 K HA 0.385 4.705 4.320 0.001 0.000 0.275 104 K C -1.210 175.333 176.600 -0.095 0.000 1.006 104 K CA -0.915 55.343 56.287 -0.048 0.000 0.890 104 K CB 1.522 34.053 32.500 0.051 0.000 1.475 104 K HN 0.423 nan 8.250 nan 0.000 0.441 105 H N 0.720 119.814 119.070 0.041 0.000 2.562 105 H HA 0.293 4.850 4.556 0.001 0.000 0.352 105 H C 0.121 175.452 175.328 0.005 0.000 1.125 105 H CA -0.296 55.769 56.048 0.027 0.000 1.379 105 H CB 0.523 30.299 29.762 0.022 0.000 1.464 105 H HN 0.402 nan 8.280 nan 0.000 0.563 106 I N -0.096 120.528 120.570 0.089 0.000 2.750 106 I HA 0.558 4.729 4.170 0.001 0.000 0.308 106 I C -0.769 175.245 176.117 -0.172 0.000 1.016 106 I CA -0.921 60.336 61.300 -0.072 0.000 1.098 106 I CB 1.801 39.762 38.000 -0.065 0.000 1.279 106 I HN 0.391 nan 8.210 nan 0.000 0.454 107 I N 5.037 125.369 120.570 -0.396 0.000 2.466 107 I HA 0.520 4.690 4.170 0.001 0.000 0.289 107 I C -0.551 175.293 176.117 -0.455 0.000 1.026 107 I CA -0.923 60.193 61.300 -0.307 0.000 1.078 107 I CB 2.047 39.915 38.000 -0.221 0.000 1.249 107 I HN 0.566 nan 8.210 nan 0.000 0.429 108 V N 2.494 122.256 119.914 -0.254 0.000 3.001 108 V HA 0.938 5.059 4.120 0.001 0.000 0.314 108 V C -0.217 175.855 176.094 -0.036 0.000 1.099 108 V CA -0.756 61.422 62.300 -0.203 0.000 0.989 108 V CB 1.761 33.489 31.823 -0.158 0.000 1.040 108 V HN 0.752 nan 8.190 nan 0.000 0.434 109 A N 1.444 124.285 122.820 0.036 0.000 2.301 109 A HA 0.801 5.122 4.320 0.001 0.000 0.312 109 A C -0.163 177.400 177.584 -0.035 0.000 1.182 109 A CA -0.355 51.713 52.037 0.052 0.000 0.826 109 A CB 0.656 19.715 19.000 0.098 0.000 1.134 109 A HN 1.170 nan 8.150 nan 0.000 0.501 110 c N 1.399 119.918 118.600 -0.135 0.000 2.493 110 c HA 0.896 5.467 4.570 0.001 0.000 0.326 110 c C -0.144 173.641 174.090 -0.507 0.000 1.200 110 c CA -0.437 55.615 56.329 -0.462 0.000 1.739 110 c CB 0.960 42.893 42.510 -0.962 0.000 2.300 110 c HN 0.994 nan 8.230 nan 0.000 0.500 111 E N 0.979 120.939 120.200 -0.400 0.000 2.401 111 E HA 0.639 4.990 4.350 0.001 0.000 0.280 111 E C -0.467 176.158 176.600 0.042 0.000 1.039 111 E CA -0.347 56.017 56.400 -0.059 0.000 0.814 111 E CB 1.545 31.255 29.700 0.017 0.000 1.275 111 E HN 1.563 nan 8.360 nan 0.000 0.448 112 G N 1.207 110.119 108.800 0.187 0.000 2.525 112 G HA2 -0.076 3.885 3.960 0.001 0.000 0.685 112 G HA3 -0.076 3.885 3.960 0.001 0.000 0.685 112 G C -1.451 173.544 174.900 0.158 0.000 1.290 112 G CA -0.365 44.812 45.100 0.130 0.000 0.915 112 G HN 0.792 nan 8.290 nan 0.000 0.548 113 N N 1.002 119.755 118.700 0.089 0.000 2.549 113 N HA 0.481 5.221 4.740 0.001 0.000 0.281 113 N C -1.895 173.644 175.510 0.048 0.000 1.084 113 N CA -1.035 52.057 53.050 0.069 0.000 0.862 113 N CB 1.572 40.084 38.487 0.041 0.000 1.333 113 N HN 0.708 nan 8.380 nan 0.000 0.523 114 P HA 0.016 nan 4.420 nan 0.000 0.270 114 P C -1.085 176.285 177.300 0.117 0.000 1.223 114 P CA -0.010 63.130 63.100 0.066 0.000 0.785 114 P CB 0.677 32.401 31.700 0.040 0.000 0.923 115 Y N 2.131 122.409 120.300 -0.037 0.000 2.486 115 Y HA 0.347 4.898 4.550 0.001 0.000 0.348 115 Y C 0.222 176.086 175.900 -0.060 0.000 1.000 115 Y CA -0.410 57.661 58.100 -0.048 0.000 1.253 115 Y CB -0.098 38.317 38.460 -0.075 0.000 1.140 115 Y HN 0.255 nan 8.280 nan 0.000 0.526 116 V N 4.004 123.821 119.914 -0.162 0.000 3.160 116 V HA 0.733 4.854 4.120 0.001 0.000 0.310 116 V C -2.968 173.010 176.094 -0.192 0.000 1.181 116 V CA -3.310 58.902 62.300 -0.147 0.000 1.047 116 V CB 1.965 33.754 31.823 -0.056 0.000 1.068 116 V HN 0.474 nan 8.190 nan 0.000 0.441 117 P HA 0.317 nan 4.420 nan 0.000 0.271 117 P C 0.452 177.724 177.300 -0.046 0.000 1.216 117 P CA 0.233 63.276 63.100 -0.095 0.000 0.771 117 P CB 1.062 32.731 31.700 -0.053 0.000 0.864 118 V N -0.311 119.591 119.914 -0.021 0.000 3.548 118 V HA 0.358 4.479 4.120 0.001 0.000 0.279 118 V C 0.062 176.222 176.094 0.110 0.000 1.446 118 V CA 0.349 62.665 62.300 0.028 0.000 1.023 118 V CB -0.793 31.037 31.823 0.013 0.000 0.820 118 V HN 0.569 nan 8.190 nan 0.000 0.438 119 H N -0.298 118.763 119.070 -0.015 0.000 2.954 119 H HA 0.595 5.152 4.556 0.001 0.000 0.361 119 H C -1.881 173.468 175.328 0.034 0.000 1.122 119 H CA -0.939 55.117 56.048 0.014 0.000 1.217 119 H CB 1.959 31.717 29.762 -0.006 0.000 1.776 119 H HN 0.131 nan 8.280 nan 0.000 0.533 120 F N 4.459 124.022 119.950 -0.645 0.000 2.404 120 F HA 0.213 4.741 4.527 0.001 0.000 0.358 120 F C 0.456 175.808 175.800 -0.745 0.000 1.120 120 F CA -0.149 57.545 58.000 -0.509 0.000 1.144 120 F CB 0.985 39.791 39.000 -0.322 0.000 1.133 120 F HN 0.801 nan 8.300 nan 0.000 0.495 121 D N 3.471 123.470 120.400 -0.668 0.000 2.323 121 D HA 0.390 5.031 4.640 0.001 0.000 0.218 121 D C -0.310 175.894 176.300 -0.160 0.000 0.973 121 D CA 0.963 54.801 54.000 -0.270 0.000 0.890 121 D CB 0.503 41.281 40.800 -0.037 0.000 1.011 121 D HN 0.585 nan 8.370 nan 0.000 0.499 122 A N -1.014 121.583 122.820 -0.371 0.000 2.544 122 A HA 0.570 4.891 4.320 0.001 0.000 0.291 122 A C -1.374 176.150 177.584 -0.100 0.000 1.055 122 A CA -0.375 51.611 52.037 -0.084 0.000 0.651 122 A CB 0.768 19.738 19.000 -0.051 0.000 1.296 122 A HN 0.138 nan 8.150 nan 0.000 0.431 123 S N -0.493 115.274 115.700 0.112 0.000 2.542 123 S HA 0.908 5.379 4.470 0.001 0.000 0.293 123 S C -0.197 174.457 174.600 0.089 0.000 1.089 123 S CA -0.011 58.264 58.200 0.125 0.000 0.961 123 S CB 1.189 64.522 63.200 0.221 0.000 1.062 123 S HN 2.297 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.975 119.914 0.101 0.000 2.409 124 V HA 0.000 4.121 4.120 0.001 0.000 0.244 124 V CA 0.000 62.361 62.300 0.101 0.000 1.235 124 V CB 0.000 31.856 31.823 0.055 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556