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 1byf_1_B DATA FIRST_RESID 2 DATA SEQUENCE DYEILFSDET MNYADAGTYc QSRGMALVSS AMRDSTMVKA ILAFTEVKGH DATA SEQUENCE DYWVGADNLQ DGAYNFLWND GVSLPTDSDL WSPNEPSNPQ SWQLcVQIWS DATA SEQUENCE KYNLLDDVGc GGARRVIcEK ELD 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 175.961 176.300 -0.565 0.000 2.045 2 D CA 0.000 53.862 54.000 -0.229 0.000 0.868 2 D CB 0.000 40.695 40.800 -0.174 0.000 0.688 3 Y N -0.279 119.992 120.300 -0.048 0.000 2.705 3 Y HA 0.459 5.009 4.550 0.001 0.000 0.332 3 Y C -0.317 175.550 175.900 -0.054 0.000 1.221 3 Y CA -0.914 57.151 58.100 -0.058 0.000 1.059 3 Y CB 1.679 40.092 38.460 -0.079 0.000 1.298 3 Y HN 0.063 nan 8.280 nan 0.000 0.459 4 E N 1.830 122.114 120.200 0.139 0.000 2.129 4 E HA 0.491 4.842 4.350 0.001 0.000 0.268 4 E C -1.355 175.251 176.600 0.010 0.000 0.900 4 E CA -0.464 55.966 56.400 0.050 0.000 0.755 4 E CB 1.048 30.758 29.700 0.017 0.000 1.117 4 E HN 0.265 nan 8.360 nan 0.000 0.410 5 I N 4.354 124.890 120.570 -0.057 0.000 2.406 5 I HA 0.290 4.460 4.170 0.001 0.000 0.290 5 I C -0.621 175.350 176.117 -0.242 0.000 0.999 5 I CA -0.872 60.298 61.300 -0.216 0.000 1.124 5 I CB 1.233 39.043 38.000 -0.317 0.000 1.289 5 I HN 0.425 nan 8.210 nan 0.000 0.441 6 L N 7.494 128.547 121.223 -0.283 0.000 2.313 6 L HA 0.615 4.955 4.340 0.001 0.000 0.283 6 L C -1.466 175.241 176.870 -0.272 0.000 1.013 6 L CA 0.041 54.785 54.840 -0.160 0.000 0.816 6 L CB 1.117 43.164 42.059 -0.021 0.000 1.236 6 L HN 0.224 nan 8.230 nan 0.000 0.419 7 F N 3.211 123.117 119.950 -0.073 0.000 2.436 7 F HA 0.637 5.165 4.527 0.001 0.000 0.340 7 F C 0.481 176.357 175.800 0.127 0.000 1.113 7 F CA -0.308 57.678 58.000 -0.024 0.000 1.022 7 F CB 2.120 40.962 39.000 -0.262 0.000 1.128 7 F HN 0.507 nan 8.300 nan 0.000 0.466 8 S N 1.643 117.551 115.700 0.347 0.000 2.532 8 S HA 0.286 4.756 4.470 0.001 0.000 0.299 8 S C 0.175 174.873 174.600 0.163 0.000 1.105 8 S CA -0.762 57.567 58.200 0.215 0.000 1.018 8 S CB 0.986 64.224 63.200 0.063 0.000 1.021 8 S HN 0.629 nan 8.310 nan 0.000 0.483 9 D N 1.976 122.449 120.400 0.122 0.000 2.347 9 D HA 0.044 4.684 4.640 0.001 0.000 0.215 9 D C 0.359 176.622 176.300 -0.061 0.000 0.976 9 D CA 0.592 54.605 54.000 0.022 0.000 0.884 9 D CB 0.220 41.039 40.800 0.032 0.000 0.915 9 D HN 0.590 nan 8.370 nan 0.000 0.526 10 E N 0.852 121.022 120.200 -0.050 0.000 2.338 10 E HA 0.113 4.463 4.350 0.001 0.000 0.272 10 E C -0.303 176.223 176.600 -0.123 0.000 1.029 10 E CA -0.233 56.120 56.400 -0.079 0.000 0.872 10 E CB 0.675 30.346 29.700 -0.048 0.000 1.015 10 E HN -0.025 nan 8.360 nan 0.000 0.417 11 T N 2.243 116.741 114.554 -0.093 0.000 2.929 11 T HA 0.720 5.070 4.350 0.001 0.000 0.284 11 T C 0.318 175.017 174.700 -0.003 0.000 1.014 11 T CA -0.888 61.172 62.100 -0.067 0.000 1.051 11 T CB 0.701 69.524 68.868 -0.075 0.000 1.028 11 T HN 0.574 nan 8.240 nan 0.000 0.485 12 M N 0.195 119.849 119.600 0.090 0.000 2.833 12 M HA 0.484 4.964 4.480 0.001 0.000 0.270 12 M C -1.444 175.058 176.300 0.337 0.000 1.209 12 M CA -1.240 54.141 55.300 0.136 0.000 0.826 12 M CB 1.442 34.075 32.600 0.056 0.000 1.657 12 M HN 0.657 nan 8.290 nan 0.000 0.492 13 N N 0.656 119.497 118.700 0.235 0.000 2.294 13 N HA 0.107 4.847 4.740 0.001 0.000 0.248 13 N C 0.300 175.758 175.510 -0.086 0.000 1.300 13 N CA -0.031 53.185 53.050 0.276 0.000 0.925 13 N CB 0.116 38.688 38.487 0.142 0.000 1.188 13 N HN 0.807 nan 8.380 nan 0.000 0.512 14 Y N -0.468 119.410 120.300 -0.703 0.000 2.145 14 Y HA -0.074 4.476 4.550 0.001 0.000 0.286 14 Y C 2.410 177.993 175.900 -0.529 0.000 1.145 14 Y CA 2.447 59.806 58.100 -1.234 0.000 1.148 14 Y CB -0.794 36.853 38.460 -1.355 0.000 0.981 14 Y HN 0.648 nan 8.280 nan 0.000 0.507 15 A N 0.213 122.867 122.820 -0.278 0.000 1.865 15 A HA -0.219 4.101 4.320 0.001 0.000 0.217 15 A C 1.927 179.388 177.584 -0.205 0.000 1.191 15 A CA 2.144 54.048 52.037 -0.222 0.000 0.623 15 A CB -0.956 17.998 19.000 -0.078 0.000 0.826 15 A HN 0.528 nan 8.150 nan 0.000 0.444 16 D N -0.051 120.273 120.400 -0.128 0.000 2.178 16 D HA -0.010 4.631 4.640 0.001 0.000 0.201 16 D C 2.148 178.422 176.300 -0.043 0.000 0.980 16 D CA 1.321 55.291 54.000 -0.052 0.000 0.842 16 D CB -0.396 40.404 40.800 0.001 0.000 0.948 16 D HN 0.443 nan 8.370 nan 0.000 0.472 17 A N 0.749 123.484 122.820 -0.141 0.000 1.902 17 A HA -0.023 4.298 4.320 0.001 0.000 0.217 17 A C 2.381 179.920 177.584 -0.075 0.000 1.181 17 A CA 2.017 53.998 52.037 -0.092 0.000 0.623 17 A CB -1.073 17.835 19.000 -0.153 0.000 0.818 17 A HN 0.301 nan 8.150 nan 0.000 0.443 18 G N -0.351 108.298 108.800 -0.252 0.000 2.421 18 G HA2 -0.240 3.721 3.960 0.001 0.000 0.216 18 G HA3 -0.240 3.721 3.960 0.001 0.000 0.216 18 G C 1.778 176.637 174.900 -0.068 0.000 1.171 18 G CA 2.187 47.166 45.100 -0.201 0.000 0.775 18 G HN 0.702 nan 8.290 nan 0.000 0.543 19 T N -2.135 112.389 114.554 -0.050 0.000 2.904 19 T HA -0.149 4.201 4.350 0.001 0.000 0.267 19 T C 2.111 176.831 174.700 0.034 0.000 1.059 19 T CA 1.336 63.429 62.100 -0.012 0.000 1.137 19 T CB -0.438 68.421 68.868 -0.015 0.000 0.879 19 T HN 0.336 nan 8.240 nan 0.000 0.467 20 Y N 1.432 121.703 120.300 -0.049 0.000 2.128 20 Y HA -0.149 4.402 4.550 0.000 0.000 0.284 20 Y C 2.560 178.447 175.900 -0.022 0.000 1.154 20 Y CA 1.012 59.099 58.100 -0.022 0.000 1.149 20 Y CB -0.918 37.540 38.460 -0.003 0.000 0.976 20 Y HN 0.322 nan 8.280 nan 0.000 0.505 21 c N 0.622 119.304 118.600 0.136 0.000 2.446 21 c HA -0.171 4.399 4.570 0.001 0.000 0.277 21 c C 2.654 176.709 174.090 -0.059 0.000 1.275 21 c CA 1.041 57.386 56.329 0.026 0.000 1.727 21 c CB -1.035 41.519 42.510 0.074 0.000 2.010 21 c HN 0.605 nan 8.230 nan 0.000 0.486 22 Q N 1.321 121.097 119.800 -0.040 0.000 2.096 22 Q HA -0.153 4.187 4.340 0.001 0.000 0.204 22 Q C 2.445 178.405 176.000 -0.067 0.000 0.982 22 Q CA 2.161 57.937 55.803 -0.045 0.000 0.850 22 Q CB -0.874 27.843 28.738 -0.035 0.000 0.901 22 Q HN 0.841 nan 8.270 nan 0.000 0.422 23 S N -0.073 115.572 115.700 -0.091 0.000 2.474 23 S HA -0.059 4.411 4.470 0.001 0.000 0.235 23 S C 1.584 176.108 174.600 -0.127 0.000 0.997 23 S CA 0.575 58.714 58.200 -0.102 0.000 0.949 23 S CB -0.053 63.082 63.200 -0.108 0.000 0.766 23 S HN 0.257 nan 8.310 nan 0.000 0.517 24 R N 0.268 120.674 120.500 -0.157 0.000 2.393 24 R HA 0.318 4.659 4.340 0.001 0.000 0.244 24 R C 1.304 177.551 176.300 -0.088 0.000 0.920 24 R CA 0.392 56.405 56.100 -0.146 0.000 1.076 24 R CB 0.126 30.301 30.300 -0.209 0.000 1.119 24 R HN 0.538 nan 8.270 nan 0.000 0.524 25 G N 1.131 109.890 108.800 -0.068 0.000 2.143 25 G HA2 -0.296 3.665 3.960 0.001 0.000 0.248 25 G HA3 -0.296 3.665 3.960 0.001 0.000 0.248 25 G C 0.077 174.956 174.900 -0.036 0.000 0.991 25 G CA 0.497 45.570 45.100 -0.045 0.000 0.689 25 G HN 0.196 nan 8.290 nan 0.000 0.522 26 M N -0.838 118.739 119.600 -0.039 0.000 2.792 26 M HA 0.819 5.300 4.480 0.001 0.000 0.290 26 M C 0.083 176.376 176.300 -0.011 0.000 1.155 26 M CA -0.405 54.882 55.300 -0.022 0.000 0.781 26 M CB 2.102 34.687 32.600 -0.025 0.000 1.741 26 M HN 0.686 nan 8.290 nan 0.000 0.473 27 A N 0.799 123.620 122.820 0.002 0.000 2.498 27 A HA 0.744 5.065 4.320 0.001 0.000 0.298 27 A C -1.445 176.148 177.584 0.016 0.000 1.075 27 A CA -0.695 51.348 52.037 0.009 0.000 0.714 27 A CB 1.302 20.313 19.000 0.019 0.000 1.299 27 A HN 0.676 nan 8.150 nan 0.000 0.407 28 L N 1.658 122.894 121.223 0.023 0.000 2.578 28 L HA 0.124 4.464 4.340 0.001 0.000 0.279 28 L C 0.758 177.666 176.870 0.062 0.000 1.227 28 L CA 0.713 55.581 54.840 0.048 0.000 0.900 28 L CB 0.469 42.543 42.059 0.024 0.000 1.144 28 L HN 0.632 nan 8.230 nan 0.000 0.496 29 V N 6.115 126.046 119.914 0.028 0.000 2.678 29 V HA 0.020 4.140 4.120 0.001 0.000 0.304 29 V C 0.963 177.062 176.094 0.008 0.000 1.086 29 V CA 1.431 63.702 62.300 -0.049 0.000 1.246 29 V CB 0.269 32.022 31.823 -0.117 0.000 0.861 29 V HN 1.207 nan 8.190 nan 0.000 0.491 30 S N 3.116 118.716 115.700 -0.167 0.000 4.948 30 S HA 0.008 4.478 4.470 0.001 0.000 0.154 30 S C 1.822 175.983 174.600 -0.731 0.000 1.026 30 S CA 0.426 58.412 58.200 -0.356 0.000 1.308 30 S CB 0.033 63.257 63.200 0.039 0.000 1.915 30 S HN 1.184 nan 8.310 nan 0.000 0.680 31 S N 3.145 118.610 115.700 -0.391 0.000 2.400 31 S HA 0.026 4.497 4.470 0.001 0.000 0.232 31 S C 2.064 176.449 174.600 -0.359 0.000 1.025 31 S CA 1.265 59.278 58.200 -0.311 0.000 0.993 31 S CB -1.118 62.067 63.200 -0.025 0.000 0.808 31 S HN 1.060 nan 8.310 nan 0.000 0.478 32 A N 1.873 124.356 122.820 -0.561 0.000 2.019 32 A HA 0.081 4.402 4.320 0.001 0.000 0.219 32 A C 2.246 179.524 177.584 -0.510 0.000 1.164 32 A CA 1.576 53.105 52.037 -0.847 0.000 0.644 32 A CB -0.625 17.693 19.000 -1.137 0.000 0.805 32 A HN 0.541 nan 8.150 nan 0.000 0.449 33 M N -0.679 118.600 119.600 -0.534 0.000 2.476 33 M HA 0.012 4.492 4.480 0.001 0.000 0.262 33 M C 1.608 177.699 176.300 -0.350 0.000 1.079 33 M CA 0.989 56.036 55.300 -0.421 0.000 1.104 33 M CB -0.892 31.416 32.600 -0.487 0.000 1.409 33 M HN 0.401 nan 8.290 nan 0.000 0.467 34 R N -0.171 120.081 120.500 -0.413 0.000 2.334 34 R HA 0.073 4.414 4.340 0.001 0.000 0.216 34 R C 0.307 176.527 176.300 -0.134 0.000 0.905 34 R CA -0.047 55.905 56.100 -0.247 0.000 1.064 34 R CB 0.254 30.379 30.300 -0.292 0.000 1.046 34 R HN 0.202 nan 8.270 nan 0.000 0.508 35 D N 1.043 121.361 120.400 -0.137 0.000 2.347 35 D HA 0.006 4.646 4.640 0.001 0.000 0.235 35 D C 1.028 177.299 176.300 -0.049 0.000 1.149 35 D CA -0.014 53.953 54.000 -0.053 0.000 0.850 35 D CB 1.441 42.242 40.800 0.001 0.000 1.061 35 D HN 0.049 nan 8.370 nan 0.000 0.487 36 S N 2.501 118.187 115.700 -0.024 0.000 2.383 36 S HA -0.199 4.271 4.470 0.001 0.000 0.229 36 S C 1.671 176.264 174.600 -0.012 0.000 1.030 36 S CA 1.428 59.618 58.200 -0.017 0.000 1.002 36 S CB -0.325 62.872 63.200 -0.005 0.000 0.829 36 S HN 0.509 nan 8.310 nan 0.000 0.467 37 T N 2.242 116.795 114.554 -0.001 0.000 2.770 37 T HA 0.146 4.496 4.350 0.001 0.000 0.263 37 T C 1.952 176.650 174.700 -0.002 0.000 1.039 37 T CA 1.311 63.415 62.100 0.006 0.000 1.142 37 T CB -0.294 68.586 68.868 0.019 0.000 0.868 37 T HN 0.217 nan 8.240 nan 0.000 0.435 38 M N 0.988 120.579 119.600 -0.014 0.000 2.086 38 M HA -0.026 4.455 4.480 0.001 0.000 0.261 38 M C 2.565 178.816 176.300 -0.082 0.000 1.067 38 M CA 1.077 56.343 55.300 -0.057 0.000 1.116 38 M CB -1.348 31.160 32.600 -0.153 0.000 1.348 38 M HN 0.142 nan 8.290 nan 0.000 0.407 39 V N 0.284 120.141 119.914 -0.095 0.000 2.490 39 V HA -0.285 3.835 4.120 0.001 0.000 0.250 39 V C 2.417 178.495 176.094 -0.027 0.000 1.061 39 V CA 2.047 64.298 62.300 -0.082 0.000 1.064 39 V CB -0.474 31.297 31.823 -0.086 0.000 0.670 39 V HN 0.485 nan 8.190 nan 0.000 0.461 40 K N -0.329 120.063 120.400 -0.014 0.000 2.057 40 K HA -0.117 4.204 4.320 0.001 0.000 0.207 40 K C 2.116 178.729 176.600 0.022 0.000 1.049 40 K CA 1.561 57.851 56.287 0.005 0.000 0.931 40 K CB -0.383 32.120 32.500 0.005 0.000 0.714 40 K HN 0.543 nan 8.250 nan 0.000 0.440 41 A N 1.143 123.979 122.820 0.027 0.000 1.898 41 A HA -0.090 4.230 4.320 0.001 0.000 0.216 41 A C 2.054 179.701 177.584 0.104 0.000 1.181 41 A CA 1.253 53.324 52.037 0.057 0.000 0.620 41 A CB -0.507 18.526 19.000 0.054 0.000 0.819 41 A HN 0.317 nan 8.150 nan 0.000 0.442 42 I N -0.218 120.410 120.570 0.098 0.000 2.127 42 I HA -0.281 3.889 4.170 0.001 0.000 0.241 42 I C 2.311 178.524 176.117 0.160 0.000 1.075 42 I CA 1.327 62.744 61.300 0.196 0.000 1.334 42 I CB -0.372 37.657 38.000 0.050 0.000 1.040 42 I HN 0.274 nan 8.210 nan 0.000 0.405 43 L N 0.374 121.643 121.223 0.077 0.000 2.201 43 L HA -0.156 4.184 4.340 0.001 0.000 0.212 43 L C 2.776 179.673 176.870 0.045 0.000 1.105 43 L CA 0.962 55.836 54.840 0.056 0.000 0.775 43 L CB -0.676 41.405 42.059 0.036 0.000 0.913 43 L HN 0.250 nan 8.230 nan 0.000 0.440 44 A N -0.170 122.680 122.820 0.050 0.000 1.930 44 A HA -0.236 4.084 4.320 0.001 0.000 0.217 44 A C 2.135 179.722 177.584 0.005 0.000 1.175 44 A CA 1.244 53.295 52.037 0.024 0.000 0.627 44 A CB -0.640 18.377 19.000 0.028 0.000 0.815 44 A HN 0.381 nan 8.150 nan 0.000 0.443 45 F N 1.811 121.665 119.950 -0.161 0.000 2.084 45 F HA -0.174 4.353 4.527 0.001 0.000 0.296 45 F C 2.798 178.424 175.800 -0.289 0.000 1.111 45 F CA 2.488 60.298 58.000 -0.317 0.000 1.224 45 F CB -0.602 37.996 39.000 -0.670 0.000 0.991 45 F HN 0.326 nan 8.300 nan 0.000 0.471 46 T N -2.161 112.401 114.554 0.013 0.000 2.881 46 T HA -0.204 4.147 4.350 0.001 0.000 0.270 46 T C 1.917 176.617 174.700 0.001 0.000 1.068 46 T CA 1.281 63.370 62.100 -0.018 0.000 1.131 46 T CB -0.614 68.207 68.868 -0.079 0.000 0.871 46 T HN 0.412 nan 8.240 nan 0.000 0.479 47 E N 1.091 121.272 120.200 -0.031 0.000 2.051 47 E HA -0.114 4.236 4.350 0.001 0.000 0.192 47 E C 2.252 178.800 176.600 -0.087 0.000 0.991 47 E CA 1.227 57.602 56.400 -0.043 0.000 0.799 47 E CB -0.312 29.365 29.700 -0.037 0.000 0.748 47 E HN 0.489 nan 8.360 nan 0.000 0.449 48 V N 1.899 121.724 119.914 -0.148 0.000 2.307 48 V HA -0.221 3.900 4.120 0.001 0.000 0.245 48 V C 2.532 178.524 176.094 -0.170 0.000 1.045 48 V CA 1.735 63.926 62.300 -0.181 0.000 1.024 48 V CB -0.419 31.248 31.823 -0.259 0.000 0.651 48 V HN 0.154 nan 8.190 nan 0.000 0.449 49 K N 0.212 120.504 120.400 -0.180 0.000 2.097 49 K HA -0.053 4.268 4.320 0.001 0.000 0.206 49 K C 1.690 178.268 176.600 -0.037 0.000 1.049 49 K CA 1.061 57.324 56.287 -0.039 0.000 0.933 49 K CB -0.881 31.694 32.500 0.126 0.000 0.717 49 K HN 0.647 nan 8.250 nan 0.000 0.442 50 G N 2.523 111.294 108.800 -0.048 0.000 2.249 50 G HA2 -0.239 3.722 3.960 0.001 0.000 0.273 50 G HA3 -0.239 3.722 3.960 0.001 0.000 0.273 50 G C -0.121 174.611 174.900 -0.280 0.000 1.036 50 G CA 0.562 45.571 45.100 -0.152 0.000 0.824 50 G HN 0.377 nan 8.290 nan 0.000 0.504 51 H N -0.414 118.719 119.070 0.105 0.000 2.797 51 H HA 0.413 4.969 4.556 0.000 0.000 0.362 51 H C -0.454 174.910 175.328 0.060 0.000 1.183 51 H CA -0.809 55.249 56.048 0.015 0.000 1.197 51 H CB 1.558 31.241 29.762 -0.132 0.000 1.835 51 H HN 0.177 nan 8.280 nan 0.000 0.567 52 D N 1.015 121.479 120.400 0.106 0.000 2.304 52 D HA 0.169 4.810 4.640 0.001 0.000 0.250 52 D C -0.516 175.687 176.300 -0.162 0.000 1.107 52 D CA 0.492 54.520 54.000 0.047 0.000 0.885 52 D CB 0.610 41.377 40.800 -0.054 0.000 1.192 52 D HN 0.268 nan 8.370 nan 0.000 0.436 53 Y N -0.100 120.200 120.300 -0.001 0.000 2.477 53 Y HA 0.292 4.842 4.550 0.000 0.000 0.347 53 Y C -0.186 175.723 175.900 0.015 0.000 0.981 53 Y CA -1.062 57.052 58.100 0.023 0.000 1.033 53 Y CB 1.125 39.682 38.460 0.162 0.000 1.245 53 Y HN 0.340 nan 8.280 nan 0.000 0.455 54 W N 3.337 124.794 121.300 0.261 0.000 2.170 54 W HA 0.521 5.182 4.660 0.001 0.000 0.336 54 W C -0.173 176.492 176.519 0.244 0.000 1.283 54 W CA -0.395 57.097 57.345 0.244 0.000 1.224 54 W CB 0.883 30.479 29.460 0.227 0.000 1.132 54 W HN 0.346 nan 8.180 nan 0.000 0.571 55 V N 0.007 120.272 119.914 0.584 0.000 3.102 55 V HA 0.824 4.944 4.120 0.001 0.000 0.312 55 V C 0.112 176.493 176.094 0.479 0.000 1.135 55 V CA -1.216 61.343 62.300 0.431 0.000 1.022 55 V CB 1.436 33.487 31.823 0.380 0.000 1.056 55 V HN 0.710 nan 8.190 nan 0.000 0.436 56 G N 0.811 109.886 108.800 0.458 0.000 3.343 56 G HA2 0.667 4.627 3.960 0.001 0.000 0.264 56 G HA3 0.667 4.627 3.960 0.001 0.000 0.264 56 G C -0.008 175.163 174.900 0.452 0.000 0.884 56 G CA 0.406 45.765 45.100 0.431 0.000 1.916 56 G HN 1.591 nan 8.290 nan 0.000 0.618 57 A N 1.502 124.480 122.820 0.263 0.000 2.549 57 A HA 0.843 5.164 4.320 0.001 0.000 0.297 57 A C -0.928 176.674 177.584 0.030 0.000 1.061 57 A CA -0.576 51.441 52.037 -0.034 0.000 0.690 57 A CB 2.036 20.608 19.000 -0.713 0.000 1.287 57 A HN 0.621 nan 8.150 nan 0.000 0.402 58 D N -0.723 119.744 120.400 0.113 0.000 2.725 58 D HA 0.336 4.977 4.640 0.001 0.000 0.292 58 D C -0.352 176.039 176.300 0.152 0.000 1.288 58 D CA -0.281 53.796 54.000 0.129 0.000 0.784 58 D CB 0.503 41.243 40.800 -0.100 0.000 1.308 58 D HN 0.300 nan 8.370 nan 0.000 0.429 59 N N 0.112 118.811 118.700 -0.001 0.000 2.204 59 N HA 0.087 4.828 4.740 0.001 0.000 0.219 59 N C 0.972 176.431 175.510 -0.086 0.000 1.151 59 N CA -0.280 52.653 53.050 -0.194 0.000 0.867 59 N CB -0.249 37.943 38.487 -0.492 0.000 1.043 59 N HN 0.554 nan 8.380 nan 0.000 0.516 60 L N -0.083 121.126 121.223 -0.023 0.000 2.081 60 L HA -0.220 4.120 4.340 0.001 0.000 0.212 60 L C 2.696 179.563 176.870 -0.005 0.000 1.080 60 L CA 1.657 56.495 54.840 -0.004 0.000 0.754 60 L CB -0.478 41.597 42.059 0.027 0.000 0.893 60 L HN 0.355 nan 8.230 nan 0.000 0.433 61 Q N 0.050 119.851 119.800 0.001 0.000 1.969 61 Q HA -0.180 4.161 4.340 0.001 0.000 0.198 61 Q C 1.275 177.267 176.000 -0.013 0.000 0.978 61 Q CA 1.725 57.529 55.803 0.003 0.000 0.830 61 Q CB 0.220 28.969 28.738 0.018 0.000 0.896 61 Q HN 0.429 nan 8.270 nan 0.000 0.431 62 D N -0.704 119.680 120.400 -0.028 0.000 2.360 62 D HA 0.189 4.829 4.640 0.001 0.000 0.210 62 D C 0.626 176.886 176.300 -0.066 0.000 1.047 62 D CA 0.891 54.869 54.000 -0.037 0.000 0.854 62 D CB 0.672 41.455 40.800 -0.029 0.000 0.936 62 D HN 0.470 nan 8.370 nan 0.000 0.514 63 G N 1.207 109.953 108.800 -0.089 0.000 2.796 63 G HA2 0.068 4.029 3.960 0.001 0.000 0.226 63 G HA3 0.068 4.029 3.960 0.001 0.000 0.226 63 G C 0.619 175.415 174.900 -0.173 0.000 1.381 63 G CA 0.151 45.184 45.100 -0.113 0.000 0.867 63 G HN 0.899 nan 8.290 nan 0.000 0.552 64 A N -2.035 120.682 122.820 -0.171 0.000 5.481 64 A HA -0.158 4.162 4.320 0.001 0.000 0.318 64 A C 0.855 178.287 177.584 -0.254 0.000 1.837 64 A CA 2.595 54.488 52.037 -0.241 0.000 0.717 64 A CB -1.314 17.547 19.000 -0.231 0.000 1.349 64 A HN 2.306 nan 8.150 nan 0.000 0.388 65 Y N 1.632 121.749 120.300 -0.305 0.000 2.811 65 Y HA 0.287 4.837 4.550 0.001 0.000 0.330 65 Y C 0.728 176.451 175.900 -0.294 0.000 1.081 65 Y CA -0.698 57.177 58.100 -0.375 0.000 1.408 65 Y CB -0.469 37.948 38.460 -0.072 0.000 1.235 65 Y HN 0.400 nan 8.280 nan 0.000 0.529 66 N N 1.233 119.798 118.700 -0.226 0.000 3.322 66 N HA 0.075 4.816 4.740 0.001 0.000 0.290 66 N C -0.867 174.563 175.510 -0.134 0.000 1.297 66 N CA -0.023 52.969 53.050 -0.097 0.000 1.167 66 N CB -0.238 38.207 38.487 -0.069 0.000 1.434 66 N HN 0.062 nan 8.380 nan 0.000 0.526 67 F N 0.823 120.820 119.950 0.079 0.000 2.495 67 F HA 0.225 4.753 4.527 0.001 0.000 0.365 67 F C 0.922 176.700 175.800 -0.037 0.000 1.090 67 F CA -0.079 57.936 58.000 0.025 0.000 1.235 67 F CB 0.687 39.728 39.000 0.067 0.000 1.119 67 F HN -0.007 nan 8.300 nan 0.000 0.562 68 L N 3.029 124.322 121.223 0.117 0.000 2.385 68 L HA 0.386 4.726 4.340 0.001 0.000 0.273 68 L C -0.789 176.111 176.870 0.051 0.000 0.990 68 L CA -0.939 53.947 54.840 0.078 0.000 0.821 68 L CB 1.499 43.621 42.059 0.105 0.000 1.279 68 L HN 0.607 nan 8.230 nan 0.000 0.412 69 W N 2.285 123.661 121.300 0.127 0.000 2.137 69 W HA 0.076 4.736 4.660 0.000 0.000 0.344 69 W C 1.768 178.345 176.519 0.097 0.000 1.286 69 W CA -0.275 57.129 57.345 0.099 0.000 1.240 69 W CB 0.420 29.917 29.460 0.062 0.000 1.141 69 W HN 0.604 nan 8.180 nan 0.000 0.579 70 N N 0.674 119.596 118.700 0.369 0.000 2.519 70 N HA -0.203 4.537 4.740 0.001 0.000 0.186 70 N C 0.494 176.107 175.510 0.173 0.000 1.062 70 N CA 1.092 54.277 53.050 0.225 0.000 0.910 70 N CB -0.284 38.309 38.487 0.177 0.000 0.958 70 N HN 0.505 nan 8.380 nan 0.000 0.445 71 D N -0.856 119.659 120.400 0.192 0.000 2.336 71 D HA 0.150 4.790 4.640 0.001 0.000 0.228 71 D C 1.254 177.631 176.300 0.130 0.000 1.120 71 D CA 0.170 54.245 54.000 0.125 0.000 0.839 71 D CB -0.099 40.753 40.800 0.087 0.000 0.932 71 D HN 0.359 nan 8.370 nan 0.000 0.509 72 G N -0.539 108.358 108.800 0.161 0.000 2.199 72 G HA2 -0.277 3.683 3.960 0.001 0.000 0.254 72 G HA3 -0.277 3.683 3.960 0.001 0.000 0.254 72 G C 0.216 175.214 174.900 0.164 0.000 0.982 72 G CA 0.226 45.409 45.100 0.140 0.000 0.632 72 G HN 0.394 nan 8.290 nan 0.000 0.529 73 V N 1.595 121.641 119.914 0.221 0.000 2.583 73 V HA 0.566 4.687 4.120 0.001 0.000 0.287 73 V C 1.297 177.591 176.094 0.333 0.000 1.051 73 V CA 0.384 62.832 62.300 0.247 0.000 1.010 73 V CB 1.587 33.544 31.823 0.223 0.000 0.988 73 V HN 0.686 nan 8.190 nan 0.000 0.478 74 S N 4.981 120.829 115.700 0.247 0.000 2.562 74 S HA 0.244 4.714 4.470 0.001 0.000 0.281 74 S C -0.371 174.383 174.600 0.257 0.000 1.333 74 S CA -0.466 57.860 58.200 0.211 0.000 1.052 74 S CB 0.222 63.520 63.200 0.164 0.000 0.884 74 S HN 0.663 nan 8.310 nan 0.000 0.506 75 L N 6.440 127.722 121.223 0.098 0.000 2.297 75 L HA 0.437 4.778 4.340 0.001 0.000 0.277 75 L C -2.326 174.668 176.870 0.206 0.000 1.040 75 L CA -2.424 52.416 54.840 0.001 0.000 0.867 75 L CB 1.117 42.852 42.059 -0.539 0.000 1.244 75 L HN 0.555 nan 8.230 nan 0.000 0.433 76 P HA 0.027 nan 4.420 nan 0.000 0.264 76 P C 0.676 178.210 177.300 0.391 0.000 1.183 76 P CA 0.138 63.394 63.100 0.259 0.000 0.763 76 P CB 0.698 32.518 31.700 0.200 0.000 0.807 77 T N 0.404 115.134 114.554 0.293 0.000 2.929 77 T HA -0.143 4.207 4.350 0.001 0.000 0.271 77 T C 0.884 175.624 174.700 0.066 0.000 1.085 77 T CA 1.764 63.957 62.100 0.155 0.000 1.125 77 T CB -0.541 68.376 68.868 0.082 0.000 0.874 77 T HN 0.613 nan 8.240 nan 0.000 0.494 78 D N 0.579 121.078 120.400 0.164 0.000 2.388 78 D HA 0.161 4.802 4.640 0.001 0.000 0.221 78 D C 0.504 176.941 176.300 0.227 0.000 1.133 78 D CA -0.212 53.872 54.000 0.140 0.000 0.831 78 D CB -0.365 40.486 40.800 0.086 0.000 0.962 78 D HN 0.121 nan 8.370 nan 0.000 0.502 79 S N 0.067 115.985 115.700 0.363 0.000 2.563 79 S HA -0.046 4.424 4.470 0.001 0.000 0.284 79 S C 0.865 175.592 174.600 0.212 0.000 1.331 79 S CA -0.261 58.084 58.200 0.242 0.000 1.047 79 S CB 0.682 63.956 63.200 0.123 0.000 0.859 79 S HN 0.017 nan 8.310 nan 0.000 0.514 80 D N 3.276 123.741 120.400 0.108 0.000 2.350 80 D HA -0.017 4.624 4.640 0.001 0.000 0.216 80 D C 1.599 177.926 176.300 0.045 0.000 0.968 80 D CA 0.667 54.713 54.000 0.077 0.000 0.894 80 D CB -0.088 40.741 40.800 0.048 0.000 0.909 80 D HN 0.523 nan 8.370 nan 0.000 0.520 81 L N -0.834 120.377 121.223 -0.019 0.000 2.291 81 L HA -0.031 4.310 4.340 0.001 0.000 0.214 81 L C 0.637 177.436 176.870 -0.118 0.000 1.120 81 L CA 0.233 55.013 54.840 -0.100 0.000 0.799 81 L CB -0.143 41.811 42.059 -0.175 0.000 0.925 81 L HN 0.013 nan 8.230 nan 0.000 0.446 82 W N 0.170 121.456 121.300 -0.023 0.000 2.190 82 W HA 0.123 4.783 4.660 0.001 0.000 0.330 82 W C 1.106 177.591 176.519 -0.057 0.000 1.299 82 W CA -0.380 56.931 57.345 -0.057 0.000 1.215 82 W CB 0.317 29.712 29.460 -0.107 0.000 1.147 82 W HN -0.187 nan 8.180 nan 0.000 0.563 83 S N 3.470 119.328 115.700 0.264 0.000 2.576 83 S HA 0.104 4.575 4.470 0.001 0.000 0.272 83 S C -2.161 172.365 174.600 -0.123 0.000 1.352 83 S CA -0.980 57.236 58.200 0.027 0.000 1.021 83 S CB -0.040 63.299 63.200 0.231 0.000 0.887 83 S HN 0.149 nan 8.310 nan 0.000 0.542 84 P HA 0.063 nan 4.420 nan 0.000 0.262 84 P C -0.020 177.172 177.300 -0.179 0.000 1.182 84 P CA 0.403 63.318 63.100 -0.309 0.000 0.761 84 P CB 0.064 31.487 31.700 -0.461 0.000 0.795 85 N N -0.535 118.106 118.700 -0.097 0.000 2.776 85 N HA -0.156 4.585 4.740 0.001 0.000 0.250 85 N C -0.375 175.092 175.510 -0.072 0.000 1.112 85 N CA 1.103 54.116 53.050 -0.062 0.000 0.733 85 N CB -0.853 37.626 38.487 -0.013 0.000 1.097 85 N HN 0.539 nan 8.380 nan 0.000 0.558 86 E N -0.081 120.048 120.200 -0.118 0.000 2.312 86 E HA 0.479 4.830 4.350 0.001 0.000 0.267 86 E C -2.351 173.856 176.600 -0.655 0.000 0.894 86 E CA -1.541 54.715 56.400 -0.240 0.000 0.773 86 E CB 2.202 31.908 29.700 0.010 0.000 1.241 86 E HN -0.034 nan 8.360 nan 0.000 0.432 87 P HA 0.108 nan 4.420 nan 0.000 0.274 87 P C 0.155 177.097 177.300 -0.598 0.000 1.231 87 P CA -0.133 62.354 63.100 -1.021 0.000 0.790 87 P CB 0.888 31.634 31.700 -1.589 0.000 0.951 88 S N -0.659 114.860 115.700 -0.301 0.000 2.820 88 S HA 0.139 4.610 4.470 0.001 0.000 0.265 88 S C 0.234 174.792 174.600 -0.071 0.000 1.043 88 S CA -0.469 57.675 58.200 -0.094 0.000 1.245 88 S CB -0.631 62.515 63.200 -0.090 0.000 1.187 88 S HN 0.272 nan 8.310 nan 0.000 0.673 89 N N 3.476 122.109 118.700 -0.112 0.000 2.424 89 N HA 0.451 5.192 4.740 0.001 0.000 0.257 89 N C -3.023 172.295 175.510 -0.320 0.000 1.250 89 N CA -1.359 51.485 53.050 -0.344 0.000 0.946 89 N CB -0.203 38.023 38.487 -0.434 0.000 1.175 89 N HN 0.132 nan 8.380 nan 0.000 0.477 90 P HA -0.005 nan 4.420 nan 0.000 0.261 90 P C 0.088 177.212 177.300 -0.294 0.000 1.183 90 P CA 0.279 63.077 63.100 -0.503 0.000 0.761 90 P CB 0.323 31.634 31.700 -0.649 0.000 0.785 91 Q N 1.796 121.428 119.800 -0.281 0.000 2.297 91 Q HA -0.150 4.190 4.340 0.001 0.000 0.208 91 Q C 1.537 177.466 176.000 -0.119 0.000 0.981 91 Q CA 1.751 57.366 55.803 -0.312 0.000 0.876 91 Q CB -0.198 28.232 28.738 -0.513 0.000 0.921 91 Q HN 0.569 nan 8.270 nan 0.000 0.446 92 S N -1.360 114.321 115.700 -0.033 0.000 2.562 92 S HA -0.020 4.451 4.470 0.001 0.000 0.221 92 S C 0.026 174.754 174.600 0.214 0.000 0.975 92 S CA -0.449 57.788 58.200 0.063 0.000 0.918 92 S CB 0.011 63.251 63.200 0.066 0.000 0.772 92 S HN 0.209 nan 8.310 nan 0.000 0.531 93 W N 2.690 123.971 121.300 -0.032 0.000 2.183 93 W HA 0.470 5.131 4.660 0.000 0.000 0.348 93 W C 0.509 177.019 176.519 -0.016 0.000 1.257 93 W CA -1.704 55.635 57.345 -0.011 0.000 1.324 93 W CB 0.124 29.594 29.460 0.016 0.000 1.144 93 W HN 0.175 nan 8.180 nan 0.000 0.622 94 Q N 1.759 121.674 119.800 0.191 0.000 2.307 94 Q HA 0.373 4.713 4.340 0.001 0.000 0.259 94 Q C -0.725 175.373 176.000 0.163 0.000 0.998 94 Q CA -0.099 55.763 55.803 0.098 0.000 0.923 94 Q CB 0.485 29.234 28.738 0.018 0.000 1.196 94 Q HN 0.222 nan 8.270 nan 0.000 0.416 95 L N 2.478 123.792 121.223 0.152 0.000 2.341 95 L HA 0.552 4.893 4.340 0.001 0.000 0.278 95 L C -0.731 176.234 176.870 0.158 0.000 1.005 95 L CA -0.843 54.143 54.840 0.243 0.000 0.818 95 L CB 1.712 44.009 42.059 0.396 0.000 1.259 95 L HN 0.673 nan 8.230 nan 0.000 0.418 96 c N 2.116 120.761 118.600 0.075 0.000 2.562 96 c HA 0.724 5.295 4.570 0.001 0.000 0.332 96 c C 0.138 174.301 174.090 0.121 0.000 1.201 96 c CA -0.694 55.519 56.329 -0.193 0.000 1.803 96 c CB 2.077 44.150 42.510 -0.729 0.000 2.328 96 c HN 0.477 nan 8.230 nan 0.000 0.500 97 V N 2.760 122.725 119.914 0.084 0.000 2.513 97 V HA 0.550 4.670 4.120 0.001 0.000 0.299 97 V C -0.173 176.106 176.094 0.309 0.000 1.035 97 V CA -0.284 62.079 62.300 0.105 0.000 0.889 97 V CB 1.448 33.159 31.823 -0.185 0.000 0.988 97 V HN 1.029 nan 8.190 nan 0.000 0.440 98 Q N 3.819 123.724 119.800 0.175 0.000 2.496 98 Q HA 0.747 5.087 4.340 0.001 0.000 0.286 98 Q C -1.204 174.879 176.000 0.138 0.000 1.103 98 Q CA -0.983 54.900 55.803 0.133 0.000 0.813 98 Q CB 2.545 31.199 28.738 -0.140 0.000 1.444 98 Q HN 0.588 nan 8.270 nan 0.000 0.443 99 I N 2.047 122.731 120.570 0.191 0.000 2.291 99 I HA 0.180 4.350 4.170 0.001 0.000 0.292 99 I C -0.975 175.321 176.117 0.299 0.000 1.064 99 I CA -0.438 61.000 61.300 0.231 0.000 1.269 99 I CB 0.325 38.468 38.000 0.239 0.000 1.418 99 I HN 0.575 nan 8.210 nan 0.000 0.485 100 W N 6.567 127.919 121.300 0.087 0.000 2.311 100 W HA 0.164 4.824 4.660 0.001 0.000 0.310 100 W C 1.563 178.112 176.519 0.050 0.000 1.274 100 W CA -1.214 56.167 57.345 0.060 0.000 1.215 100 W CB 1.082 30.599 29.460 0.095 0.000 1.227 100 W HN 0.692 nan 8.180 nan 0.000 0.523 101 S N 3.909 119.725 115.700 0.194 0.000 2.400 101 S HA -0.299 4.171 4.470 0.001 0.000 0.232 101 S C 1.826 176.206 174.600 -0.367 0.000 1.025 101 S CA 1.559 59.725 58.200 -0.055 0.000 0.993 101 S CB -0.306 62.875 63.200 -0.032 0.000 0.808 101 S HN 0.694 nan 8.310 nan 0.000 0.478 102 K N 0.134 119.997 120.400 -0.894 0.000 2.103 102 K HA -0.134 4.186 4.320 0.001 0.000 0.207 102 K C 0.710 176.677 176.600 -1.054 0.000 1.048 102 K CA 1.628 57.183 56.287 -1.219 0.000 0.930 102 K CB -0.152 31.081 32.500 -2.112 0.000 0.716 102 K HN 0.616 nan 8.250 nan 0.000 0.444 103 Y N -1.402 118.623 120.300 -0.459 0.000 2.563 103 Y HA 0.214 4.764 4.550 0.001 0.000 0.250 103 Y C 0.071 175.915 175.900 -0.094 0.000 1.126 103 Y CA -0.454 57.510 58.100 -0.227 0.000 1.231 103 Y CB 0.261 38.615 38.460 -0.178 0.000 1.288 103 Y HN 0.097 nan 8.280 nan 0.000 0.537 104 N N 1.021 119.754 118.700 0.055 0.000 2.721 104 N HA -0.206 4.534 4.740 0.001 0.000 0.249 104 N C -1.202 174.382 175.510 0.123 0.000 1.072 104 N CA 0.772 53.876 53.050 0.091 0.000 0.710 104 N CB -1.104 37.410 38.487 0.046 0.000 0.993 104 N HN 0.419 nan 8.380 nan 0.000 0.547 105 L N -0.857 120.474 121.223 0.181 0.000 2.341 105 L HA 0.548 4.888 4.340 0.001 0.000 0.254 105 L C 0.402 177.389 176.870 0.196 0.000 1.040 105 L CA -1.249 53.682 54.840 0.152 0.000 0.837 105 L CB 1.190 43.324 42.059 0.125 0.000 1.425 105 L HN -0.093 nan 8.230 nan 0.000 0.414 106 L N 0.771 122.040 121.223 0.077 0.000 2.467 106 L HA 0.279 4.619 4.340 0.001 0.000 0.270 106 L C -0.801 176.237 176.870 0.279 0.000 1.205 106 L CA 0.395 55.232 54.840 -0.005 0.000 0.828 106 L CB 0.463 42.195 42.059 -0.545 0.000 1.101 106 L HN 0.554 nan 8.230 nan 0.000 0.479 107 D N -0.140 120.412 120.400 0.254 0.000 2.803 107 D HA 0.198 4.839 4.640 0.001 0.000 0.218 107 D C -1.650 174.755 176.300 0.176 0.000 1.245 107 D CA -0.591 53.587 54.000 0.297 0.000 0.821 107 D CB 1.526 42.439 40.800 0.187 0.000 1.626 107 D HN 0.501 nan 8.370 nan 0.000 0.487 108 D N 1.674 122.126 120.400 0.088 0.000 2.225 108 D HA 0.482 5.122 4.640 0.001 0.000 0.248 108 D C 0.194 176.513 176.300 0.033 0.000 1.096 108 D CA -0.465 53.570 54.000 0.058 0.000 0.863 108 D CB 1.448 42.262 40.800 0.023 0.000 1.156 108 D HN 0.294 nan 8.370 nan 0.000 0.450 109 V N -1.496 118.499 119.914 0.135 0.000 3.182 109 V HA 0.889 5.009 4.120 0.001 0.000 0.308 109 V C 0.603 176.883 176.094 0.311 0.000 1.240 109 V CA -0.883 61.517 62.300 0.166 0.000 1.063 109 V CB 1.110 32.970 31.823 0.062 0.000 1.076 109 V HN 0.685 nan 8.190 nan 0.000 0.446 110 G N -1.146 107.862 108.800 0.346 0.000 2.667 110 G HA2 0.321 4.282 3.960 0.001 0.000 0.250 110 G HA3 0.321 4.282 3.960 0.001 0.000 0.250 110 G C 0.551 175.590 174.900 0.231 0.000 1.212 110 G CA 0.299 45.541 45.100 0.237 0.000 0.874 110 G HN 1.184 nan 8.290 nan 0.000 0.561 111 c N 0.315 118.984 118.600 0.116 0.000 2.697 111 c HA 0.287 4.858 4.570 0.001 0.000 0.267 111 c C 2.408 176.594 174.090 0.159 0.000 1.278 111 c CA 0.059 56.440 56.329 0.086 0.000 1.708 111 c CB -0.408 42.060 42.510 -0.069 0.000 1.860 111 c HN 0.854 nan 8.230 nan 0.000 0.589 112 G N 0.558 109.457 108.800 0.165 0.000 2.838 112 G HA2 0.345 4.306 3.960 0.001 0.000 0.210 112 G HA3 0.345 4.306 3.960 0.001 0.000 0.210 112 G C 0.838 175.866 174.900 0.214 0.000 1.153 112 G CA 0.578 45.768 45.100 0.149 0.000 0.778 112 G HN 0.573 nan 8.290 nan 0.000 0.539 113 G N 0.058 109.030 108.800 0.286 0.000 2.527 113 G HA2 0.495 4.455 3.960 0.001 0.000 0.248 113 G HA3 0.495 4.455 3.960 0.001 0.000 0.248 113 G C 0.127 175.185 174.900 0.263 0.000 1.231 113 G CA 0.291 45.511 45.100 0.200 0.000 0.838 113 G HN 0.478 nan 8.290 nan 0.000 0.570 114 A N 2.171 125.066 122.820 0.124 0.000 2.409 114 A HA 0.683 5.003 4.320 0.001 0.000 0.267 114 A C 0.656 178.213 177.584 -0.045 0.000 1.127 114 A CA -0.204 51.896 52.037 0.104 0.000 0.795 114 A CB 0.381 19.405 19.000 0.040 0.000 1.061 114 A HN 0.745 nan 8.150 nan 0.000 0.502 115 R N 1.448 121.900 120.500 -0.079 0.000 2.799 115 R HA 0.454 4.794 4.340 0.001 0.000 0.270 115 R C -0.511 175.664 176.300 -0.210 0.000 1.010 115 R CA -1.029 54.854 56.100 -0.361 0.000 0.916 115 R CB 1.841 31.539 30.300 -1.003 0.000 1.228 115 R HN 0.817 nan 8.270 nan 0.000 0.469 116 R N 0.193 120.494 120.500 -0.333 0.000 2.738 116 R HA 0.371 4.711 4.340 0.001 0.000 0.275 116 R C -0.394 175.926 176.300 0.033 0.000 1.121 116 R CA -0.305 55.633 56.100 -0.269 0.000 1.207 116 R CB 0.529 30.405 30.300 -0.706 0.000 1.141 116 R HN 0.183 nan 8.270 nan 0.000 0.571 117 V N 2.048 122.046 119.914 0.139 0.000 2.735 117 V HA 0.457 4.578 4.120 0.001 0.000 0.310 117 V C -0.323 175.924 176.094 0.255 0.000 1.061 117 V CA -0.686 61.731 62.300 0.196 0.000 0.913 117 V CB 1.932 33.708 31.823 -0.079 0.000 1.005 117 V HN 0.525 nan 8.190 nan 0.000 0.428 118 I N 3.171 123.851 120.570 0.183 0.000 2.447 118 I HA 0.546 4.716 4.170 0.001 0.000 0.287 118 I C -0.619 175.465 176.117 -0.054 0.000 1.023 118 I CA -0.167 61.096 61.300 -0.060 0.000 1.083 118 I CB 1.764 39.645 38.000 -0.197 0.000 1.245 118 I HN 0.539 nan 8.210 nan 0.000 0.434 119 c N 4.257 122.795 118.600 -0.102 0.000 2.562 119 c HA 0.733 5.303 4.570 0.001 0.000 0.332 119 c C -0.020 173.993 174.090 -0.128 0.000 1.201 119 c CA -0.520 55.779 56.329 -0.049 0.000 1.803 119 c CB 1.466 43.994 42.510 0.030 0.000 2.328 119 c HN 0.872 nan 8.230 nan 0.000 0.500 120 E N 0.745 120.902 120.200 -0.072 0.000 2.392 120 E HA 0.702 5.053 4.350 0.001 0.000 0.269 120 E C -1.451 175.172 176.600 0.039 0.000 0.924 120 E CA -0.873 55.501 56.400 -0.043 0.000 0.784 120 E CB 1.896 31.544 29.700 -0.086 0.000 1.292 120 E HN 0.647 nan 8.360 nan 0.000 0.447 121 K N 1.563 122.032 120.400 0.115 0.000 2.656 121 K HA 0.110 4.430 4.320 0.001 0.000 0.253 121 K C -1.275 175.362 176.600 0.061 0.000 1.002 121 K CA -0.451 55.879 56.287 0.071 0.000 0.880 121 K CB 1.750 34.259 32.500 0.015 0.000 1.232 121 K HN 0.645 nan 8.250 nan 0.000 0.456 122 E N 5.367 125.556 120.200 -0.018 0.000 2.414 122 E HA 0.016 4.367 4.350 0.001 0.000 0.263 122 E C -0.716 175.753 176.600 -0.217 0.000 1.000 122 E CA -0.112 56.115 56.400 -0.287 0.000 0.914 122 E CB 0.623 30.179 29.700 -0.240 0.000 0.948 122 E HN 0.502 nan 8.360 nan 0.000 0.444 123 L N 3.961 125.012 121.223 -0.287 0.000 2.439 123 L HA 0.381 4.721 4.340 0.001 0.000 0.259 123 L C -0.129 176.659 176.870 -0.136 0.000 1.129 123 L CA -0.128 54.614 54.840 -0.164 0.000 0.803 123 L CB 0.850 42.830 42.059 -0.131 0.000 1.161 123 L HN 0.854 nan 8.230 nan 0.000 0.462 124 D N 0.000 120.347 120.400 -0.089 0.000 6.856 124 D HA 0.000 4.640 4.640 0.001 0.000 0.175 124 D CA 0.000 53.959 54.000 -0.068 0.000 0.868 124 D CB 0.000 40.760 40.800 -0.066 0.000 0.688 124 D HN 0.000 nan 8.370 nan 0.000 0.683