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 1ra4_1_A DATA FIRST_RESID 4 DATA SEQUENCE MAVYVKFKVP EEIQKELLDA VAKAQKIKKG ANEVTKAVER GIAKLVIIAE DATA SEQUENCE DVKPEEVVAH LPYLCEEKGI PYAYVASKQD LGKAAGLEVA ASSVAIINEG DATA SEQUENCE DAEELKVLIE KVNVLKQ 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.168 176.300 -0.220 0.000 1.140 4 M CA 0.000 55.195 55.300 -0.175 0.000 0.988 4 M CB 0.000 32.494 32.600 -0.177 0.000 1.302 5 A N 2.701 125.319 122.820 -0.336 0.000 2.498 5 A HA 0.406 4.723 4.320 -0.003 0.000 0.239 5 A C 1.216 178.582 177.584 -0.362 0.000 1.068 5 A CA -0.077 51.730 52.037 -0.383 0.000 0.766 5 A CB 0.346 18.921 19.000 -0.708 0.000 1.003 5 A HN 0.740 nan 8.150 nan 0.000 0.497 6 V N 2.154 121.965 119.914 -0.171 0.000 2.469 6 V HA -0.312 3.805 4.120 -0.003 0.000 0.251 6 V C 2.126 178.190 176.094 -0.051 0.000 1.064 6 V CA 2.620 64.870 62.300 -0.083 0.000 1.066 6 V CB -1.498 30.324 31.823 -0.001 0.000 0.667 6 V HN 1.068 nan 8.190 nan 0.000 0.461 7 Y N 0.056 120.342 120.300 -0.023 0.000 2.483 7 Y HA 0.107 4.655 4.550 -0.004 0.000 0.291 7 Y C 0.926 176.815 175.900 -0.019 0.000 1.143 7 Y CA -0.105 58.000 58.100 0.008 0.000 1.289 7 Y CB -1.121 37.355 38.460 0.027 0.000 0.983 7 Y HN 0.078 nan 8.280 nan 0.000 0.556 8 V N 3.833 123.457 119.914 -0.482 0.000 2.372 8 V HA 0.106 4.224 4.120 -0.003 0.000 0.261 8 V C 0.652 176.445 176.094 -0.502 0.000 1.055 8 V CA -0.543 61.243 62.300 -0.857 0.000 0.930 8 V CB 0.934 32.161 31.823 -0.993 0.000 1.031 8 V HN 0.250 nan 8.190 nan 0.000 0.479 9 K N 4.312 124.524 120.400 -0.314 0.000 2.379 9 K HA 0.244 4.562 4.320 -0.003 0.000 0.194 9 K C -0.027 176.646 176.600 0.121 0.000 1.031 9 K CA 0.595 56.906 56.287 0.039 0.000 1.037 9 K CB 0.188 32.908 32.500 0.367 0.000 0.824 9 K HN 0.705 nan 8.250 nan 0.000 0.516 10 F N -1.560 118.387 119.950 -0.004 0.000 2.693 10 F HA 0.475 5.001 4.527 -0.002 0.000 0.309 10 F C -1.151 174.623 175.800 -0.044 0.000 1.129 10 F CA -1.538 56.463 58.000 0.003 0.000 0.948 10 F CB 0.970 40.005 39.000 0.058 0.000 1.315 10 F HN -0.427 nan 8.300 nan 0.000 0.447 11 K N 1.978 122.489 120.400 0.184 0.000 2.234 11 K HA 0.632 4.950 4.320 -0.003 0.000 0.277 11 K C -1.256 175.459 176.600 0.192 0.000 1.038 11 K CA -0.922 55.411 56.287 0.076 0.000 0.888 11 K CB 2.187 34.703 32.500 0.026 0.000 1.091 11 K HN 0.539 nan 8.250 nan 0.000 0.467 12 V N 5.764 125.783 119.914 0.175 0.000 2.364 12 V HA 0.164 4.282 4.120 -0.003 0.000 0.272 12 V C -2.087 174.069 176.094 0.105 0.000 1.036 12 V CA -2.169 60.248 62.300 0.196 0.000 0.880 12 V CB 0.788 32.750 31.823 0.233 0.000 0.991 12 V HN 0.646 nan 8.190 nan 0.000 0.460 13 P HA 0.031 nan 4.420 nan 0.000 0.264 13 P C 0.622 177.950 177.300 0.047 0.000 1.179 13 P CA 0.152 63.282 63.100 0.051 0.000 0.763 13 P CB 0.720 32.443 31.700 0.040 0.000 0.806 14 E N 1.480 121.701 120.200 0.035 0.000 2.130 14 E HA -0.250 4.098 4.350 -0.003 0.000 0.196 14 E C 1.687 178.305 176.600 0.030 0.000 0.998 14 E CA 1.479 57.898 56.400 0.031 0.000 0.806 14 E CB -0.268 29.445 29.700 0.022 0.000 0.738 14 E HN 0.618 nan 8.360 nan 0.000 0.459 15 E N 0.192 120.408 120.200 0.026 0.000 2.085 15 E HA -0.191 4.157 4.350 -0.003 0.000 0.194 15 E C 1.834 178.450 176.600 0.026 0.000 0.994 15 E CA 1.217 57.630 56.400 0.022 0.000 0.801 15 E CB -0.078 29.633 29.700 0.018 0.000 0.743 15 E HN 0.282 nan 8.360 nan 0.000 0.453 16 I N 0.634 121.225 120.570 0.034 0.000 2.439 16 I HA -0.238 3.930 4.170 -0.003 0.000 0.251 16 I C 2.437 178.581 176.117 0.046 0.000 1.139 16 I CA 0.822 62.145 61.300 0.038 0.000 1.438 16 I CB -0.271 37.756 38.000 0.045 0.000 1.085 16 I HN 0.189 nan 8.210 nan 0.000 0.427 17 Q N 0.745 120.578 119.800 0.054 0.000 2.135 17 Q HA -0.274 4.064 4.340 -0.003 0.000 0.204 17 Q C 2.158 178.183 176.000 0.041 0.000 0.981 17 Q CA 1.511 57.348 55.803 0.056 0.000 0.856 17 Q CB -0.196 28.578 28.738 0.059 0.000 0.902 17 Q HN 0.208 nan 8.270 nan 0.000 0.425 18 K N 1.593 122.012 120.400 0.032 0.000 2.057 18 K HA -0.168 4.150 4.320 -0.003 0.000 0.207 18 K C 1.519 178.132 176.600 0.022 0.000 1.049 18 K CA 1.656 57.958 56.287 0.025 0.000 0.931 18 K CB -0.071 32.441 32.500 0.021 0.000 0.714 18 K HN 0.220 nan 8.250 nan 0.000 0.440 19 E N 0.137 120.351 120.200 0.022 0.000 2.110 19 E HA -0.141 4.207 4.350 -0.003 0.000 0.193 19 E C 2.039 178.651 176.600 0.019 0.000 0.988 19 E CA 1.214 57.625 56.400 0.018 0.000 0.804 19 E CB -0.152 29.558 29.700 0.016 0.000 0.745 19 E HN 0.231 nan 8.360 nan 0.000 0.458 20 L N 0.558 121.796 121.223 0.025 0.000 2.017 20 L HA -0.213 4.125 4.340 -0.003 0.000 0.208 20 L C 2.457 179.340 176.870 0.022 0.000 1.073 20 L CA 1.024 55.879 54.840 0.025 0.000 0.745 20 L CB -0.411 41.669 42.059 0.035 0.000 0.894 20 L HN 0.172 nan 8.230 nan 0.000 0.432 21 L N -0.501 120.737 121.223 0.024 0.000 2.042 21 L HA -0.252 4.086 4.340 -0.003 0.000 0.210 21 L C 2.235 179.115 176.870 0.016 0.000 1.076 21 L CA 1.136 55.989 54.840 0.021 0.000 0.749 21 L CB -0.669 41.404 42.059 0.023 0.000 0.893 21 L HN 0.298 nan 8.230 nan 0.000 0.432 22 D N 0.092 120.501 120.400 0.015 0.000 2.117 22 D HA -0.132 4.506 4.640 -0.003 0.000 0.198 22 D C 2.249 178.555 176.300 0.010 0.000 0.982 22 D CA 1.434 55.441 54.000 0.012 0.000 0.828 22 D CB -0.061 40.745 40.800 0.011 0.000 0.967 22 D HN 0.300 nan 8.370 nan 0.000 0.464 23 A N 0.552 123.379 122.820 0.010 0.000 1.902 23 A HA -0.144 4.174 4.320 -0.003 0.000 0.217 23 A C 2.514 180.102 177.584 0.008 0.000 1.181 23 A CA 1.247 53.289 52.037 0.008 0.000 0.623 23 A CB -0.762 18.243 19.000 0.008 0.000 0.818 23 A HN 0.144 nan 8.150 nan 0.000 0.443 24 V N -0.121 119.799 119.914 0.010 0.000 2.295 24 V HA -0.265 3.853 4.120 -0.003 0.000 0.246 24 V C 3.062 179.161 176.094 0.008 0.000 1.049 24 V CA 1.999 64.304 62.300 0.009 0.000 1.024 24 V CB -1.255 30.574 31.823 0.011 0.000 0.648 24 V HN 0.617 nan 8.190 nan 0.000 0.447 25 A N 0.850 123.676 122.820 0.009 0.000 1.978 25 A HA -0.237 4.081 4.320 -0.003 0.000 0.220 25 A C 2.146 179.734 177.584 0.006 0.000 1.170 25 A CA 2.097 54.139 52.037 0.008 0.000 0.636 25 A CB -0.393 18.612 19.000 0.009 0.000 0.810 25 A HN 0.767 nan 8.150 nan 0.000 0.448 26 K N -0.884 119.519 120.400 0.006 0.000 2.358 26 K HA 0.564 4.882 4.320 -0.003 0.000 0.197 26 K C 0.539 177.142 176.600 0.004 0.000 1.025 26 K CA 0.375 56.664 56.287 0.005 0.000 1.104 26 K CB -0.043 32.460 32.500 0.005 0.000 0.855 26 K HN 0.234 nan 8.250 nan 0.000 0.531 27 A N 1.653 124.476 122.820 0.004 0.000 2.498 27 A HA 0.033 4.351 4.320 -0.003 0.000 0.239 27 A C 0.850 178.436 177.584 0.003 0.000 1.068 27 A CA -0.352 51.687 52.037 0.004 0.000 0.766 27 A CB 0.464 19.466 19.000 0.004 0.000 1.003 27 A HN 0.279 nan 8.150 nan 0.000 0.497 28 Q N 0.352 120.153 119.800 0.003 0.000 2.187 28 Q HA 0.027 4.365 4.340 -0.003 0.000 0.199 28 Q C 0.390 176.391 176.000 0.002 0.000 0.957 28 Q CA 1.297 57.102 55.803 0.002 0.000 0.857 28 Q CB 0.106 28.845 28.738 0.002 0.000 0.929 28 Q HN 0.730 nan 8.270 nan 0.000 0.453 29 K N 0.474 120.875 120.400 0.002 0.000 2.553 29 K HA 0.431 4.749 4.320 -0.003 0.000 0.250 29 K C -1.319 175.282 176.600 0.002 0.000 0.953 29 K CA -0.318 55.971 56.287 0.002 0.000 0.800 29 K CB 1.287 33.788 32.500 0.002 0.000 1.243 29 K HN 0.069 nan 8.250 nan 0.000 0.435 30 I N -0.416 120.155 120.570 0.002 0.000 3.074 30 I HA 0.616 4.784 4.170 -0.003 0.000 0.310 30 I C -1.255 174.863 176.117 0.002 0.000 1.153 30 I CA -1.090 60.211 61.300 0.002 0.000 0.993 30 I CB 2.154 40.156 38.000 0.003 0.000 1.237 30 I HN 0.264 nan 8.210 nan 0.000 0.443 31 K N 2.825 123.225 120.400 0.001 0.000 2.207 31 K HA 0.595 4.913 4.320 -0.003 0.000 0.255 31 K C -1.247 175.353 176.600 -0.000 0.000 0.941 31 K CA -0.696 55.592 56.287 0.000 0.000 0.825 31 K CB 2.158 34.658 32.500 0.000 0.000 1.119 31 K HN 0.608 nan 8.250 nan 0.000 0.430 32 K N 0.242 120.643 120.400 0.000 0.000 2.378 32 K HA 0.647 4.965 4.320 -0.003 0.000 0.252 32 K C -0.305 176.295 176.600 -0.000 0.000 0.931 32 K CA -0.650 55.637 56.287 0.000 0.000 0.794 32 K CB 2.000 34.501 32.500 0.002 0.000 1.181 32 K HN 0.789 nan 8.250 nan 0.000 0.425 33 G N 0.877 109.675 108.800 -0.002 0.000 2.758 33 G HA2 -0.104 3.854 3.960 -0.003 0.000 0.686 33 G HA3 -0.104 3.854 3.960 -0.003 0.000 0.686 33 G C 0.515 175.413 174.900 -0.002 0.000 1.389 33 G CA -0.390 44.709 45.100 -0.002 0.000 0.845 33 G HN 0.642 nan 8.290 nan 0.000 0.572 34 A N 0.377 123.198 122.820 0.002 0.000 1.969 34 A HA -0.054 4.264 4.320 -0.003 0.000 0.218 34 A C 2.287 179.897 177.584 0.044 0.000 1.169 34 A CA 2.283 54.331 52.037 0.019 0.000 0.635 34 A CB -0.367 18.657 19.000 0.040 0.000 0.810 34 A HN 1.007 nan 8.150 nan 0.000 0.445 35 N N -0.281 118.435 118.700 0.026 0.000 2.080 35 N HA -0.153 4.585 4.740 -0.003 0.000 0.189 35 N C 1.541 177.063 175.510 0.019 0.000 1.036 35 N CA 1.530 54.592 53.050 0.021 0.000 0.846 35 N CB -0.181 38.309 38.487 0.006 0.000 1.015 35 N HN 0.425 nan 8.380 nan 0.000 0.423 36 E N 0.598 120.804 120.200 0.011 0.000 2.106 36 E HA -0.074 4.274 4.350 -0.003 0.000 0.192 36 E C 2.190 178.795 176.600 0.008 0.000 0.984 36 E CA 0.465 56.870 56.400 0.008 0.000 0.806 36 E CB -0.298 29.404 29.700 0.004 0.000 0.750 36 E HN 0.209 nan 8.360 nan 0.000 0.458 37 V N 1.417 121.334 119.914 0.005 0.000 2.295 37 V HA -0.238 3.880 4.120 -0.003 0.000 0.246 37 V C 2.388 178.485 176.094 0.004 0.000 1.049 37 V CA 2.135 64.432 62.300 -0.004 0.000 1.024 37 V CB -0.844 30.965 31.823 -0.023 0.000 0.648 37 V HN 0.280 nan 8.190 nan 0.000 0.447 38 T N -0.379 114.197 114.554 0.036 0.000 2.720 38 T HA -0.239 4.109 4.350 -0.003 0.000 0.268 38 T C 1.934 176.660 174.700 0.043 0.000 1.037 38 T CA 1.687 63.833 62.100 0.076 0.000 1.144 38 T CB -0.229 68.742 68.868 0.171 0.000 0.864 38 T HN 0.473 nan 8.240 nan 0.000 0.444 39 K N 1.040 121.456 120.400 0.028 0.000 2.057 39 K HA 0.065 4.383 4.320 -0.003 0.000 0.207 39 K C 2.649 179.255 176.600 0.011 0.000 1.049 39 K CA 1.127 57.423 56.287 0.016 0.000 0.931 39 K CB -0.264 32.242 32.500 0.010 0.000 0.714 39 K HN 0.274 nan 8.250 nan 0.000 0.440 40 A N 0.934 123.758 122.820 0.007 0.000 1.933 40 A HA -0.132 4.186 4.320 -0.003 0.000 0.218 40 A C 2.292 179.877 177.584 0.002 0.000 1.175 40 A CA 1.591 53.630 52.037 0.003 0.000 0.628 40 A CB -0.695 18.306 19.000 0.001 0.000 0.814 40 A HN 0.193 nan 8.150 nan 0.000 0.444 41 V N 0.121 120.035 119.914 0.000 0.000 2.323 41 V HA -0.215 3.903 4.120 -0.003 0.000 0.244 41 V C 2.114 178.208 176.094 -0.000 0.000 1.041 41 V CA 2.622 64.919 62.300 -0.004 0.000 1.025 41 V CB -0.623 31.190 31.823 -0.017 0.000 0.656 41 V HN 0.710 nan 8.190 nan 0.000 0.451 42 E N -0.208 119.997 120.200 0.009 0.000 2.118 42 E HA -0.233 4.115 4.350 -0.003 0.000 0.195 42 E C 2.368 178.971 176.600 0.005 0.000 0.992 42 E CA 1.474 57.880 56.400 0.010 0.000 0.804 42 E CB -0.207 29.503 29.700 0.017 0.000 0.741 42 E HN 0.534 nan 8.360 nan 0.000 0.458 43 R N -0.635 119.867 120.500 0.004 0.000 2.276 43 R HA -0.003 4.335 4.340 -0.003 0.000 0.203 43 R C 1.159 177.460 176.300 0.000 0.000 1.017 43 R CA 0.613 56.714 56.100 0.002 0.000 1.010 43 R CB 0.214 30.516 30.300 0.002 0.000 0.900 43 R HN 0.306 nan 8.270 nan 0.000 0.469 44 G N 1.714 110.513 108.800 -0.001 0.000 2.143 44 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.248 44 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.248 44 G C 0.646 175.546 174.900 -0.000 0.000 0.991 44 G CA 0.549 45.648 45.100 -0.001 0.000 0.689 44 G HN 0.519 nan 8.290 nan 0.000 0.522 45 I N -2.399 118.172 120.570 0.001 0.000 3.783 45 I HA 0.718 4.886 4.170 -0.003 0.000 0.310 45 I C 1.314 177.432 176.117 0.002 0.000 1.274 45 I CA 0.305 61.606 61.300 0.001 0.000 1.294 45 I CB 0.362 38.362 38.000 0.001 0.000 1.051 45 I HN 0.377 nan 8.210 nan 0.000 0.435 46 A N 1.753 124.574 122.820 0.002 0.000 2.409 46 A HA 0.315 4.633 4.320 -0.003 0.000 0.262 46 A C 0.973 178.561 177.584 0.007 0.000 1.113 46 A CA -0.311 51.728 52.037 0.004 0.000 0.790 46 A CB 0.400 19.401 19.000 0.002 0.000 1.046 46 A HN 0.370 nan 8.150 nan 0.000 0.496 47 K N 1.071 121.475 120.400 0.007 0.000 2.211 47 K HA 0.228 4.546 4.320 -0.003 0.000 0.201 47 K C 0.121 176.729 176.600 0.012 0.000 1.052 47 K CA 0.509 56.800 56.287 0.008 0.000 0.973 47 K CB 0.221 32.724 32.500 0.004 0.000 0.766 47 K HN 0.614 nan 8.250 nan 0.000 0.466 48 L N -0.073 121.159 121.223 0.014 0.000 2.672 48 L HA 0.338 4.676 4.340 -0.003 0.000 0.256 48 L C -1.971 174.913 176.870 0.022 0.000 0.946 48 L CA -0.638 54.216 54.840 0.024 0.000 0.889 48 L CB 1.788 43.856 42.059 0.016 0.000 1.441 48 L HN -0.297 nan 8.230 nan 0.000 0.418 49 V N 4.535 124.474 119.914 0.041 0.000 2.459 49 V HA 0.557 4.675 4.120 -0.003 0.000 0.295 49 V C -0.244 175.855 176.094 0.008 0.000 1.029 49 V CA -0.362 61.950 62.300 0.021 0.000 0.874 49 V CB 1.881 33.710 31.823 0.012 0.000 0.985 49 V HN 0.573 nan 8.190 nan 0.000 0.438 50 I N 5.950 126.510 120.570 -0.016 0.000 2.406 50 I HA 0.524 4.692 4.170 -0.003 0.000 0.290 50 I C -0.355 175.742 176.117 -0.034 0.000 0.999 50 I CA 0.017 61.300 61.300 -0.028 0.000 1.124 50 I CB 1.644 39.644 38.000 -0.001 0.000 1.289 50 I HN 0.384 nan 8.210 nan 0.000 0.441 51 I N 5.090 125.627 120.570 -0.054 0.000 2.465 51 I HA 0.655 4.823 4.170 -0.003 0.000 0.291 51 I C 0.205 176.429 176.117 0.179 0.000 1.014 51 I CA -0.849 60.464 61.300 0.022 0.000 1.093 51 I CB 1.879 39.876 38.000 -0.004 0.000 1.267 51 I HN 0.637 nan 8.210 nan 0.000 0.431 52 A N 4.739 127.655 122.820 0.160 0.000 2.371 52 A HA 0.279 4.597 4.320 -0.003 0.000 0.257 52 A C 0.806 178.576 177.584 0.310 0.000 1.089 52 A CA -0.202 51.949 52.037 0.189 0.000 0.794 52 A CB 0.281 19.351 19.000 0.117 0.000 1.029 52 A HN 0.880 nan 8.150 nan 0.000 0.488 53 E N 0.353 120.682 120.200 0.214 0.000 2.371 53 E HA -0.099 4.249 4.350 -0.003 0.000 0.194 53 E C -0.188 176.468 176.600 0.094 0.000 1.012 53 E CA 0.892 57.357 56.400 0.108 0.000 0.860 53 E CB 0.161 29.838 29.700 -0.039 0.000 0.811 53 E HN 0.824 nan 8.360 nan 0.000 0.502 54 D N 0.209 120.684 120.400 0.124 0.000 2.643 54 D HA 0.029 4.667 4.640 -0.003 0.000 0.244 54 D C -0.043 176.329 176.300 0.119 0.000 1.257 54 D CA -0.296 53.756 54.000 0.088 0.000 0.831 54 D CB -0.057 40.771 40.800 0.047 0.000 1.043 54 D HN -0.200 nan 8.370 nan 0.000 0.488 55 V N 1.103 121.138 119.914 0.201 0.000 2.521 55 V HA 0.176 4.294 4.120 -0.003 0.000 0.286 55 V C 0.359 176.532 176.094 0.133 0.000 1.034 55 V CA 0.010 62.393 62.300 0.138 0.000 1.045 55 V CB 0.831 32.705 31.823 0.085 0.000 0.974 55 V HN 0.093 nan 8.190 nan 0.000 0.480 56 K N 5.441 125.887 120.400 0.076 0.000 2.471 56 K HA 0.524 4.842 4.320 -0.003 0.000 0.252 56 K C -2.520 174.103 176.600 0.039 0.000 0.938 56 K CA -1.636 54.688 56.287 0.062 0.000 0.796 56 K CB 2.115 34.643 32.500 0.047 0.000 1.161 56 K HN 0.448 nan 8.250 nan 0.000 0.425 57 P HA 0.235 nan 4.420 nan 0.000 0.275 57 P C 0.291 177.628 177.300 0.062 0.000 1.228 57 P CA -0.268 62.858 63.100 0.044 0.000 0.786 57 P CB 1.020 32.737 31.700 0.028 0.000 0.927 58 E N 0.803 121.067 120.200 0.107 0.000 2.209 58 E HA -0.230 4.118 4.350 -0.003 0.000 0.196 58 E C 1.506 178.137 176.600 0.052 0.000 0.993 58 E CA 1.350 57.859 56.400 0.181 0.000 0.819 58 E CB 0.018 29.885 29.700 0.278 0.000 0.745 58 E HN 0.684 nan 8.360 nan 0.000 0.477 59 E N 1.022 121.250 120.200 0.047 0.000 2.333 59 E HA -0.157 4.191 4.350 -0.003 0.000 0.198 59 E C 2.140 178.755 176.600 0.024 0.000 1.007 59 E CA 1.319 57.738 56.400 0.032 0.000 0.845 59 E CB -0.461 29.252 29.700 0.021 0.000 0.766 59 E HN 0.282 nan 8.360 nan 0.000 0.507 60 V N 0.395 120.307 119.914 -0.003 0.000 2.392 60 V HA -0.186 3.932 4.120 -0.003 0.000 0.249 60 V C 2.178 178.282 176.094 0.016 0.000 1.059 60 V CA 1.554 63.856 62.300 0.004 0.000 1.051 60 V CB -0.601 31.214 31.823 -0.013 0.000 0.658 60 V HN 0.400 nan 8.190 nan 0.000 0.455 61 V N -3.526 116.288 119.914 -0.167 0.000 3.432 61 V HA 0.701 4.819 4.120 -0.003 0.000 0.298 61 V C 2.269 178.078 176.094 -0.474 0.000 1.464 61 V CA 0.414 62.493 62.300 -0.368 0.000 1.046 61 V CB -0.355 31.160 31.823 -0.514 0.000 0.887 61 V HN 0.446 nan 8.190 nan 0.000 0.441 62 A N 1.867 124.551 122.820 -0.227 0.000 2.024 62 A HA -0.206 4.112 4.320 -0.003 0.000 0.220 62 A C 2.090 179.664 177.584 -0.018 0.000 1.164 62 A CA 2.073 54.065 52.037 -0.074 0.000 0.643 62 A CB -0.939 18.108 19.000 0.078 0.000 0.806 62 A HN 0.959 nan 8.150 nan 0.000 0.451 63 H N -1.091 117.937 119.070 -0.070 0.000 2.548 63 H HA 0.192 4.747 4.556 -0.003 0.000 0.268 63 H C 1.669 176.984 175.328 -0.022 0.000 0.975 63 H CA 0.732 56.764 56.048 -0.027 0.000 1.195 63 H CB -0.640 29.105 29.762 -0.028 0.000 1.397 63 H HN 0.436 nan 8.280 nan 0.000 0.572 64 L N 0.688 121.501 121.223 -0.684 0.000 2.056 64 L HA -0.043 4.295 4.340 -0.003 0.000 0.207 64 L C -0.304 176.311 176.870 -0.425 0.000 1.078 64 L CA 1.029 55.535 54.840 -0.557 0.000 0.749 64 L CB -1.290 40.445 42.059 -0.540 0.000 0.901 64 L HN 0.279 nan 8.230 nan 0.000 0.433 65 P HA -0.244 nan 4.420 nan 0.000 0.215 65 P C 1.390 178.501 177.300 -0.315 0.000 1.157 65 P CA 1.412 64.094 63.100 -0.696 0.000 0.868 65 P CB -0.094 31.460 31.700 -0.242 0.000 0.788 66 Y N 0.345 120.544 120.300 -0.170 0.000 2.128 66 Y HA -0.224 4.324 4.550 -0.003 0.000 0.284 66 Y C 2.140 177.999 175.900 -0.068 0.000 1.154 66 Y CA 1.346 59.409 58.100 -0.061 0.000 1.149 66 Y CB -1.109 37.347 38.460 -0.007 0.000 0.976 66 Y HN -0.216 nan 8.280 nan 0.000 0.505 67 L N -0.040 121.193 121.223 0.017 0.000 2.012 67 L HA -0.231 4.107 4.340 -0.003 0.000 0.210 67 L C 2.413 179.201 176.870 -0.135 0.000 1.073 67 L CA 2.010 56.820 54.840 -0.051 0.000 0.748 67 L CB -1.299 40.788 42.059 0.047 0.000 0.891 67 L HN 0.491 nan 8.230 nan 0.000 0.431 68 C N -0.170 119.020 119.300 -0.183 0.000 2.432 68 C HA -0.157 4.301 4.460 -0.003 0.000 0.277 68 C C 2.555 177.516 174.990 -0.049 0.000 1.249 68 C CA 1.039 59.988 59.018 -0.116 0.000 1.725 68 C CB -1.035 26.614 27.740 -0.150 0.000 2.028 68 C HN 0.597 nan 8.230 nan 0.000 0.477 69 E N 0.512 120.674 120.200 -0.062 0.000 2.085 69 E HA -0.194 4.153 4.350 -0.003 0.000 0.194 69 E C 2.038 178.574 176.600 -0.107 0.000 0.994 69 E CA 0.965 57.361 56.400 -0.007 0.000 0.801 69 E CB -0.214 29.495 29.700 0.014 0.000 0.743 69 E HN 0.612 nan 8.360 nan 0.000 0.453 70 E N 0.318 120.374 120.200 -0.240 0.000 2.347 70 E HA -0.093 4.255 4.350 -0.003 0.000 0.196 70 E C 1.232 177.757 176.600 -0.125 0.000 1.008 70 E CA 0.669 56.919 56.400 -0.251 0.000 0.852 70 E CB 0.230 29.672 29.700 -0.429 0.000 0.783 70 E HN 0.072 nan 8.360 nan 0.000 0.505 71 K N -0.610 119.738 120.400 -0.087 0.000 2.387 71 K HA 0.144 4.462 4.320 -0.003 0.000 0.203 71 K C 0.751 177.338 176.600 -0.022 0.000 1.030 71 K CA 0.336 56.597 56.287 -0.044 0.000 1.099 71 K CB 1.098 33.578 32.500 -0.034 0.000 0.863 71 K HN 0.154 nan 8.250 nan 0.000 0.529 72 G N 2.230 111.021 108.800 -0.015 0.000 2.221 72 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.265 72 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.265 72 G C -0.003 174.910 174.900 0.021 0.000 1.041 72 G CA 0.117 45.219 45.100 0.004 0.000 0.807 72 G HN 0.295 nan 8.290 nan 0.000 0.502 73 I N 1.847 122.441 120.570 0.040 0.000 2.354 73 I HA 0.340 4.508 4.170 -0.003 0.000 0.292 73 I C -1.728 174.464 176.117 0.125 0.000 0.989 73 I CA -2.639 58.694 61.300 0.056 0.000 1.188 73 I CB 1.999 40.020 38.000 0.035 0.000 1.342 73 I HN -0.090 nan 8.210 nan 0.000 0.457 74 P HA 0.143 nan 4.420 nan 0.000 0.271 74 P C -1.584 175.808 177.300 0.153 0.000 1.218 74 P CA 0.164 63.311 63.100 0.079 0.000 0.780 74 P CB 0.473 32.173 31.700 -0.001 0.000 0.901 75 Y N -0.382 119.926 120.300 0.013 0.000 2.597 75 Y HA 0.844 5.393 4.550 -0.001 0.000 0.340 75 Y C -1.261 174.649 175.900 0.016 0.000 1.097 75 Y CA -1.333 56.742 58.100 -0.041 0.000 1.037 75 Y CB 0.894 39.292 38.460 -0.104 0.000 1.305 75 Y HN 0.686 nan 8.280 nan 0.000 0.463 76 A N 0.870 123.604 122.820 -0.143 0.000 2.534 76 A HA 0.840 5.158 4.320 -0.003 0.000 0.300 76 A C -2.454 174.837 177.584 -0.487 0.000 1.223 76 A CA -1.009 50.900 52.037 -0.213 0.000 0.666 76 A CB 1.007 20.049 19.000 0.070 0.000 1.316 76 A HN 0.779 nan 8.150 nan 0.000 0.468 77 Y N -1.335 118.986 120.300 0.035 0.000 2.545 77 Y HA 0.603 5.151 4.550 -0.004 0.000 0.348 77 Y C 0.109 176.026 175.900 0.027 0.000 1.002 77 Y CA -0.685 57.423 58.100 0.012 0.000 1.039 77 Y CB 2.373 40.787 38.460 -0.076 0.000 1.271 77 Y HN 0.820 nan 8.280 nan 0.000 0.467 78 V N -1.093 118.937 119.914 0.193 0.000 3.001 78 V HA 0.859 4.977 4.120 -0.003 0.000 0.314 78 V C 0.446 176.606 176.094 0.110 0.000 1.099 78 V CA -0.575 61.798 62.300 0.121 0.000 0.989 78 V CB 1.421 33.293 31.823 0.080 0.000 1.040 78 V HN 0.935 nan 8.190 nan 0.000 0.434 79 A N 1.553 124.415 122.820 0.069 0.000 1.969 79 A HA 0.159 4.477 4.320 -0.003 0.000 0.218 79 A C 1.431 179.045 177.584 0.049 0.000 1.169 79 A CA 1.669 53.733 52.037 0.045 0.000 0.635 79 A CB -0.351 18.663 19.000 0.024 0.000 0.810 79 A HN 1.441 nan 8.150 nan 0.000 0.445 80 S N -0.751 114.980 115.700 0.052 0.000 2.659 80 S HA 0.377 4.845 4.470 -0.003 0.000 0.312 80 S C 0.817 175.446 174.600 0.048 0.000 1.114 80 S CA -0.218 58.008 58.200 0.044 0.000 1.063 80 S CB 1.088 64.307 63.200 0.032 0.000 0.996 80 S HN 0.473 nan 8.310 nan 0.000 0.478 81 K N 3.682 124.112 120.400 0.051 0.000 2.209 81 K HA -0.114 4.204 4.320 -0.003 0.000 0.204 81 K C 1.310 177.929 176.600 0.031 0.000 1.048 81 K CA 1.011 57.324 56.287 0.044 0.000 0.940 81 K CB -0.136 32.391 32.500 0.044 0.000 0.729 81 K HN 0.510 nan 8.250 nan 0.000 0.451 82 Q N 1.319 121.136 119.800 0.028 0.000 2.046 82 Q HA -0.134 4.204 4.340 -0.003 0.000 0.200 82 Q C 1.659 177.672 176.000 0.021 0.000 0.975 82 Q CA 1.632 57.448 55.803 0.021 0.000 0.836 82 Q CB -0.238 28.511 28.738 0.019 0.000 0.896 82 Q HN 0.469 nan 8.270 nan 0.000 0.428 83 D N 0.735 121.149 120.400 0.023 0.000 2.117 83 D HA -0.143 4.495 4.640 -0.003 0.000 0.197 83 D C 1.981 178.295 176.300 0.023 0.000 0.987 83 D CA 0.591 54.604 54.000 0.023 0.000 0.829 83 D CB -0.213 40.602 40.800 0.026 0.000 0.961 83 D HN 0.079 nan 8.370 nan 0.000 0.460 84 L N 0.813 122.052 121.223 0.028 0.000 2.046 84 L HA 0.003 4.340 4.340 -0.003 0.000 0.208 84 L C 2.202 179.084 176.870 0.019 0.000 1.077 84 L CA 2.016 56.871 54.840 0.026 0.000 0.747 84 L CB -0.987 41.091 42.059 0.032 0.000 0.896 84 L HN 0.071 nan 8.230 nan 0.000 0.432 85 G N -0.814 107.997 108.800 0.018 0.000 2.418 85 G HA2 -0.340 3.618 3.960 -0.003 0.000 0.217 85 G HA3 -0.340 3.618 3.960 -0.003 0.000 0.217 85 G C 1.688 176.595 174.900 0.012 0.000 1.158 85 G CA 0.878 45.986 45.100 0.014 0.000 0.771 85 G HN 0.488 nan 8.290 nan 0.000 0.545 86 K N 0.711 121.119 120.400 0.013 0.000 2.057 86 K HA 0.063 4.381 4.320 -0.003 0.000 0.207 86 K C 2.697 179.304 176.600 0.011 0.000 1.049 86 K CA 1.424 57.718 56.287 0.011 0.000 0.931 86 K CB -0.400 32.107 32.500 0.012 0.000 0.714 86 K HN 0.171 nan 8.250 nan 0.000 0.440 87 A N 0.990 123.818 122.820 0.013 0.000 1.978 87 A HA -0.068 4.250 4.320 -0.003 0.000 0.220 87 A C 2.202 179.792 177.584 0.010 0.000 1.170 87 A CA 1.762 53.806 52.037 0.012 0.000 0.636 87 A CB -0.708 18.301 19.000 0.015 0.000 0.810 87 A HN 0.507 nan 8.150 nan 0.000 0.448 88 A N -1.739 121.087 122.820 0.010 0.000 2.259 88 A HA 0.413 4.731 4.320 -0.003 0.000 0.208 88 A C 1.697 179.286 177.584 0.007 0.000 1.201 88 A CA 1.131 53.173 52.037 0.008 0.000 0.824 88 A CB -1.062 17.942 19.000 0.008 0.000 0.838 88 A HN 1.914 nan 8.150 nan 0.000 0.485 89 G N -1.253 107.551 108.800 0.007 0.000 2.136 89 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.242 89 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.242 89 G C 0.034 174.938 174.900 0.006 0.000 0.989 89 G CA 0.367 45.471 45.100 0.006 0.000 0.682 89 G HN 0.451 nan 8.290 nan 0.000 0.522 90 L N -0.505 120.722 121.223 0.007 0.000 2.387 90 L HA 0.543 4.881 4.340 -0.003 0.000 0.266 90 L C 1.218 178.092 176.870 0.007 0.000 1.059 90 L CA -1.059 53.785 54.840 0.007 0.000 0.801 90 L CB 0.748 42.811 42.059 0.007 0.000 1.223 90 L HN -0.111 nan 8.230 nan 0.000 0.456 91 E N 0.716 120.920 120.200 0.006 0.000 2.479 91 E HA 0.074 4.422 4.350 -0.003 0.000 0.193 91 E C 0.038 176.642 176.600 0.007 0.000 1.049 91 E CA 0.244 56.648 56.400 0.006 0.000 0.870 91 E CB 0.326 30.029 29.700 0.005 0.000 0.944 91 E HN 0.459 nan 8.360 nan 0.000 0.492 92 V N -2.988 116.931 119.914 0.008 0.000 3.155 92 V HA 0.848 4.966 4.120 -0.003 0.000 0.313 92 V C 0.220 176.321 176.094 0.010 0.000 1.162 92 V CA -1.369 60.937 62.300 0.009 0.000 1.048 92 V CB 1.326 33.154 31.823 0.007 0.000 1.092 92 V HN -0.043 nan 8.190 nan 0.000 0.447 93 A N 0.465 123.293 122.820 0.012 0.000 2.406 93 A HA 0.798 5.116 4.320 -0.003 0.000 0.243 93 A C 0.378 177.969 177.584 0.013 0.000 1.082 93 A CA 0.211 52.257 52.037 0.015 0.000 0.786 93 A CB 0.098 19.109 19.000 0.018 0.000 1.029 93 A HN 2.402 nan 8.150 nan 0.000 0.495 94 A N 0.320 123.149 122.820 0.015 0.000 2.359 94 A HA 0.563 4.880 4.320 -0.003 0.000 0.303 94 A C 0.891 178.484 177.584 0.014 0.000 1.066 94 A CA 0.159 52.203 52.037 0.011 0.000 0.730 94 A CB 0.900 19.905 19.000 0.009 0.000 1.211 94 A HN 1.800 nan 8.150 nan 0.000 0.439 95 S N 1.238 116.941 115.700 0.006 0.000 2.423 95 S HA 0.113 4.581 4.470 -0.003 0.000 0.231 95 S C 0.731 175.326 174.600 -0.009 0.000 1.014 95 S CA 1.082 59.283 58.200 0.001 0.000 0.965 95 S CB -0.508 62.679 63.200 -0.022 0.000 0.785 95 S HN 1.991 nan 8.310 nan 0.000 0.495 96 S N -1.171 114.520 115.700 -0.014 0.000 2.552 96 S HA 0.712 5.180 4.470 -0.003 0.000 0.272 96 S C -1.308 173.282 174.600 -0.016 0.000 1.150 96 S CA -0.843 57.340 58.200 -0.027 0.000 0.849 96 S CB 1.735 64.897 63.200 -0.065 0.000 1.113 96 S HN 0.292 nan 8.310 nan 0.000 0.458 97 V N 0.392 120.297 119.914 -0.015 0.000 2.932 97 V HA 0.891 5.009 4.120 -0.003 0.000 0.307 97 V C -0.547 175.541 176.094 -0.010 0.000 1.147 97 V CA -0.382 61.913 62.300 -0.008 0.000 0.951 97 V CB 2.028 33.852 31.823 0.001 0.000 1.031 97 V HN 1.479 nan 8.190 nan 0.000 0.426 98 A N 4.648 127.464 122.820 -0.006 0.000 2.304 98 A HA 0.831 5.149 4.320 -0.003 0.000 0.314 98 A C -0.673 176.911 177.584 0.000 0.000 1.187 98 A CA -0.501 51.534 52.037 -0.004 0.000 0.810 98 A CB 0.640 19.637 19.000 -0.005 0.000 1.183 98 A HN 0.774 nan 8.150 nan 0.000 0.487 99 I N 4.238 124.810 120.570 0.003 0.000 2.436 99 I HA 0.050 4.218 4.170 -0.003 0.000 0.289 99 I C 0.478 176.597 176.117 0.003 0.000 1.083 99 I CA -0.300 61.002 61.300 0.003 0.000 1.372 99 I CB 0.685 38.687 38.000 0.004 0.000 1.408 99 I HN 0.602 nan 8.210 nan 0.000 0.516 100 I N 4.759 125.331 120.570 0.002 0.000 2.729 100 I HA 0.079 4.247 4.170 -0.003 0.000 0.256 100 I C 0.502 176.620 176.117 0.002 0.000 1.115 100 I CA 0.947 62.248 61.300 0.002 0.000 1.446 100 I CB -0.585 37.416 38.000 0.002 0.000 1.176 100 I HN 0.528 nan 8.210 nan 0.000 0.446 101 N N 2.469 121.170 118.700 0.002 0.000 2.504 101 N HA 0.135 4.873 4.740 -0.003 0.000 0.280 101 N C -0.382 175.129 175.510 0.002 0.000 1.052 101 N CA -0.304 52.747 53.050 0.002 0.000 0.887 101 N CB 2.216 40.703 38.487 0.001 0.000 1.323 101 N HN 0.220 nan 8.380 nan 0.000 0.509 102 E N 1.025 121.226 120.200 0.002 0.000 2.345 102 E HA 0.291 4.639 4.350 -0.003 0.000 0.259 102 E C 0.528 177.129 176.600 0.002 0.000 1.117 102 E CA -0.474 55.927 56.400 0.002 0.000 0.913 102 E CB 1.041 30.742 29.700 0.002 0.000 1.057 102 E HN 0.461 nan 8.360 nan 0.000 0.432 103 G N 0.620 109.421 108.800 0.002 0.000 2.411 103 G HA2 -0.131 3.827 3.960 -0.003 0.000 0.213 103 G HA3 -0.131 3.827 3.960 -0.003 0.000 0.213 103 G C 0.145 175.046 174.900 0.002 0.000 1.166 103 G CA 0.439 45.541 45.100 0.002 0.000 0.802 103 G HN 0.602 nan 8.290 nan 0.000 0.533 104 D N -0.176 120.225 120.400 0.001 0.000 2.469 104 D HA 0.540 5.178 4.640 -0.003 0.000 0.251 104 D C 1.166 177.466 176.300 0.000 0.000 1.173 104 D CA -0.137 53.864 54.000 0.001 0.000 0.882 104 D CB 1.700 42.501 40.800 0.001 0.000 1.129 104 D HN 0.029 nan 8.370 nan 0.000 0.549 105 A N 3.912 126.732 122.820 -0.001 0.000 1.933 105 A HA -0.161 4.157 4.320 -0.003 0.000 0.218 105 A C 1.764 179.346 177.584 -0.002 0.000 1.175 105 A CA 1.294 53.330 52.037 -0.001 0.000 0.628 105 A CB -0.073 18.926 19.000 -0.002 0.000 0.814 105 A HN 0.503 nan 8.150 nan 0.000 0.444 106 E N 0.182 120.380 120.200 -0.002 0.000 2.047 106 E HA -0.126 4.222 4.350 -0.003 0.000 0.191 106 E C 1.954 178.552 176.600 -0.003 0.000 0.987 106 E CA 1.436 57.834 56.400 -0.003 0.000 0.799 106 E CB -0.327 29.371 29.700 -0.003 0.000 0.752 106 E HN 0.739 nan 8.360 nan 0.000 0.449 107 E N 0.334 120.533 120.200 -0.002 0.000 2.058 107 E HA -0.181 4.167 4.350 -0.003 0.000 0.194 107 E C 2.128 178.727 176.600 -0.002 0.000 0.997 107 E CA 0.723 57.122 56.400 -0.001 0.000 0.801 107 E CB -0.197 29.504 29.700 0.000 0.000 0.746 107 E HN 0.191 nan 8.360 nan 0.000 0.450 108 L N 1.291 122.513 121.223 -0.002 0.000 2.042 108 L HA -0.249 4.089 4.340 -0.003 0.000 0.210 108 L C 2.585 179.451 176.870 -0.006 0.000 1.076 108 L CA 1.596 56.434 54.840 -0.002 0.000 0.749 108 L CB -0.252 41.806 42.059 -0.001 0.000 0.893 108 L HN 0.095 nan 8.230 nan 0.000 0.432 109 K N -0.571 119.825 120.400 -0.007 0.000 2.025 109 K HA -0.158 4.160 4.320 -0.003 0.000 0.207 109 K C 1.897 178.489 176.600 -0.013 0.000 1.049 109 K CA 1.715 57.996 56.287 -0.010 0.000 0.933 109 K CB -0.035 32.459 32.500 -0.009 0.000 0.714 109 K HN 0.211 nan 8.250 nan 0.000 0.438 110 V N 1.765 121.673 119.914 -0.011 0.000 2.287 110 V HA -0.260 3.858 4.120 -0.003 0.000 0.248 110 V C 2.391 178.476 176.094 -0.015 0.000 1.053 110 V CA 1.496 63.789 62.300 -0.012 0.000 1.027 110 V CB -0.482 31.335 31.823 -0.009 0.000 0.646 110 V HN 0.336 nan 8.190 nan 0.000 0.447 111 L N -0.252 120.964 121.223 -0.011 0.000 2.012 111 L HA -0.154 4.184 4.340 -0.003 0.000 0.210 111 L C 2.169 179.027 176.870 -0.020 0.000 1.073 111 L CA 1.875 56.709 54.840 -0.010 0.000 0.748 111 L CB -0.579 41.478 42.059 -0.003 0.000 0.891 111 L HN 0.229 nan 8.230 nan 0.000 0.431 112 I N -0.768 119.788 120.570 -0.022 0.000 2.208 112 I HA -0.325 3.843 4.170 -0.003 0.000 0.245 112 I C 2.329 178.416 176.117 -0.051 0.000 1.097 112 I CA 1.388 62.668 61.300 -0.035 0.000 1.363 112 I CB -0.339 37.645 38.000 -0.026 0.000 1.051 112 I HN 0.369 nan 8.210 nan 0.000 0.413 113 E N 0.876 121.051 120.200 -0.042 0.000 2.077 113 E HA -0.244 4.104 4.350 -0.003 0.000 0.193 113 E C 2.174 178.738 176.600 -0.060 0.000 0.989 113 E CA 1.193 57.564 56.400 -0.048 0.000 0.800 113 E CB -0.077 29.602 29.700 -0.035 0.000 0.746 113 E HN 0.452 nan 8.360 nan 0.000 0.452 114 K N 0.523 120.893 120.400 -0.049 0.000 2.057 114 K HA -0.128 4.190 4.320 -0.003 0.000 0.207 114 K C 2.242 178.792 176.600 -0.082 0.000 1.049 114 K CA 1.174 57.431 56.287 -0.051 0.000 0.931 114 K CB -0.156 32.328 32.500 -0.026 0.000 0.714 114 K HN -0.022 nan 8.250 nan 0.000 0.440 115 V N 2.346 122.207 119.914 -0.089 0.000 2.261 115 V HA -0.286 3.832 4.120 -0.003 0.000 0.246 115 V C 1.862 177.788 176.094 -0.281 0.000 1.047 115 V CA 1.793 64.002 62.300 -0.152 0.000 1.015 115 V CB -0.605 31.155 31.823 -0.104 0.000 0.642 115 V HN 0.345 nan 8.190 nan 0.000 0.446 116 N N 0.230 118.806 118.700 -0.208 0.000 2.091 116 N HA -0.176 4.562 4.740 -0.003 0.000 0.193 116 N C 1.715 177.099 175.510 -0.209 0.000 1.021 116 N CA 1.627 54.554 53.050 -0.206 0.000 0.862 116 N CB -0.613 37.799 38.487 -0.124 0.000 1.018 116 N HN 0.382 nan 8.380 nan 0.000 0.429 117 V N 1.358 121.173 119.914 -0.165 0.000 2.427 117 V HA -0.135 3.983 4.120 -0.003 0.000 0.248 117 V C 2.330 178.316 176.094 -0.181 0.000 1.051 117 V CA 1.033 63.250 62.300 -0.138 0.000 1.048 117 V CB -0.391 31.377 31.823 -0.090 0.000 0.666 117 V HN 0.245 nan 8.190 nan 0.000 0.456 118 L N 0.455 121.530 121.223 -0.247 0.000 2.141 118 L HA -0.152 4.186 4.340 -0.003 0.000 0.209 118 L C 2.269 178.851 176.870 -0.480 0.000 1.094 118 L CA 1.545 56.216 54.840 -0.282 0.000 0.763 118 L CB -0.527 41.391 42.059 -0.235 0.000 0.908 118 L HN 0.464 nan 8.230 nan 0.000 0.437 119 K N -0.925 119.036 120.400 -0.731 0.000 2.522 119 K HA 0.101 4.419 4.320 -0.003 0.000 0.194 119 K C 0.633 177.068 176.600 -0.276 0.000 1.026 119 K CA 0.218 56.027 56.287 -0.798 0.000 1.119 119 K CB 0.249 32.180 32.500 -0.948 0.000 0.856 119 K HN 0.263 nan 8.250 nan 0.000 0.513 120 Q N 0.000 119.688 119.800 -0.186 0.000 2.315 120 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 120 Q CA 0.000 55.756 55.803 -0.079 0.000 1.022 120 Q CB 0.000 28.701 28.738 -0.061 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481