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 1to0_1_G DATA FIRST_RESID 2 DATA SEQUENCE NINIVTIGKL KEKYLKQGIE EYTKRLSAYA KIDIIELPDE XXXXXXXXXD DATA SEQUENCE XKIIKDKEGD RILSKISPDA HVIALAIEGK XKTSEELADT IDKLATYGKS DATA SEQUENCE KVTFVIGGSL GLSDTVXKRA DEKLSFSKXT FPHQLXRLIL VEQIYRAFRI DATA SEQUENCE NRGEPY 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.596 175.510 0.144 0.000 1.280 2 N CA 0.000 53.118 53.050 0.114 0.000 0.885 2 N CB 0.000 38.534 38.487 0.078 0.000 1.341 3 I N 1.475 122.141 120.570 0.161 0.000 2.378 3 I HA 0.351 4.521 4.170 0.000 0.000 0.291 3 I C -0.232 175.992 176.117 0.178 0.000 0.992 3 I CA -0.612 60.818 61.300 0.217 0.000 1.154 3 I CB 1.434 39.620 38.000 0.310 0.000 1.315 3 I HN 0.381 nan 8.210 nan 0.000 0.448 4 N N 6.870 125.682 118.700 0.187 0.000 2.361 4 N HA 0.628 5.368 4.740 0.000 0.000 0.302 4 N C -1.108 174.522 175.510 0.199 0.000 1.074 4 N CA -0.726 52.413 53.050 0.148 0.000 0.850 4 N CB 2.635 41.183 38.487 0.103 0.000 1.228 4 N HN 0.389 nan 8.380 nan 0.000 0.491 5 I N 2.238 122.897 120.570 0.149 0.000 2.410 5 I HA 0.246 4.416 4.170 0.000 0.000 0.286 5 I C -0.613 175.562 176.117 0.098 0.000 1.009 5 I CA -0.837 60.556 61.300 0.154 0.000 1.111 5 I CB 1.855 39.910 38.000 0.092 0.000 1.262 5 I HN 0.133 nan 8.210 nan 0.000 0.443 6 V N 5.565 125.538 119.914 0.099 0.000 2.333 6 V HA 0.407 4.527 4.120 0.000 0.000 0.274 6 V C 0.359 176.481 176.094 0.046 0.000 1.028 6 V CA -0.255 62.081 62.300 0.059 0.000 0.851 6 V CB 1.251 33.104 31.823 0.051 0.000 1.000 6 V HN 0.858 nan 8.190 nan 0.000 0.456 7 T N 2.896 117.465 114.554 0.024 0.000 2.907 7 T HA 0.749 5.099 4.350 0.000 0.000 0.292 7 T C -0.610 174.071 174.700 -0.032 0.000 1.043 7 T CA -0.725 61.377 62.100 0.003 0.000 1.003 7 T CB 1.879 70.756 68.868 0.014 0.000 1.084 7 T HN 0.260 nan 8.240 nan 0.000 0.483 8 I N 2.011 122.532 120.570 -0.082 0.000 2.331 8 I HA 0.607 4.777 4.170 0.000 0.000 0.292 8 I C 0.981 176.979 176.117 -0.198 0.000 0.998 8 I CA 0.127 61.356 61.300 -0.119 0.000 1.267 8 I CB 0.727 38.650 38.000 -0.128 0.000 1.386 8 I HN 1.279 nan 8.210 nan 0.000 0.476 9 G N 5.488 114.219 108.800 -0.115 0.000 2.570 9 G HA2 -0.081 3.879 3.960 0.000 0.000 0.686 9 G HA3 -0.081 3.879 3.960 0.000 0.000 0.686 9 G C -1.296 173.601 174.900 -0.005 0.000 1.257 9 G CA -1.005 44.048 45.100 -0.078 0.000 0.846 9 G HN 0.418 nan 8.290 nan 0.000 0.627 10 K N 0.648 121.064 120.400 0.027 0.000 2.274 10 K HA 0.469 4.789 4.320 0.000 0.000 0.262 10 K C 0.257 176.879 176.600 0.037 0.000 0.961 10 K CA -1.079 55.222 56.287 0.023 0.000 0.833 10 K CB 2.010 34.515 32.500 0.008 0.000 1.102 10 K HN 0.477 nan 8.250 nan 0.000 0.436 11 L N 4.570 125.803 121.223 0.017 0.000 2.562 11 L HA -0.051 4.289 4.340 0.000 0.000 0.271 11 L C 1.204 178.047 176.870 -0.046 0.000 1.167 11 L CA 0.851 55.681 54.840 -0.018 0.000 0.917 11 L CB 0.292 42.324 42.059 -0.045 0.000 1.187 11 L HN 0.518 nan 8.230 nan 0.000 0.482 12 K N 2.732 123.095 120.400 -0.061 0.000 2.056 12 K HA 0.047 4.367 4.320 0.000 0.000 0.205 12 K C 0.148 176.680 176.600 -0.114 0.000 1.035 12 K CA 0.271 56.520 56.287 -0.065 0.000 0.955 12 K CB 0.117 32.593 32.500 -0.040 0.000 0.769 12 K HN 0.525 nan 8.250 nan 0.000 0.447 13 E N 2.752 122.831 120.200 -0.200 0.000 2.694 13 E HA -0.110 4.240 4.350 0.000 0.000 0.250 13 E C 1.056 177.450 176.600 -0.343 0.000 0.963 13 E CA 0.288 56.484 56.400 -0.340 0.000 0.949 13 E CB 0.486 29.723 29.700 -0.771 0.000 0.911 13 E HN 0.059 nan 8.360 nan 0.000 0.500 14 K N 3.072 123.382 120.400 -0.151 0.000 2.063 14 K HA -0.195 4.125 4.320 0.000 0.000 0.208 14 K C 2.042 178.605 176.600 -0.062 0.000 1.048 14 K CA 1.603 57.850 56.287 -0.068 0.000 0.928 14 K CB -0.640 31.871 32.500 0.018 0.000 0.713 14 K HN 0.628 nan 8.250 nan 0.000 0.442 15 Y N 0.264 120.552 120.300 -0.020 0.000 2.224 15 Y HA -0.073 4.477 4.550 0.000 0.000 0.289 15 Y C 2.092 177.978 175.900 -0.023 0.000 1.146 15 Y CA 0.766 58.853 58.100 -0.022 0.000 1.182 15 Y CB -1.028 37.418 38.460 -0.023 0.000 0.983 15 Y HN -0.150 nan 8.280 nan 0.000 0.524 16 L N 0.406 121.302 121.223 -0.545 0.000 2.093 16 L HA -0.144 4.196 4.340 0.000 0.000 0.208 16 L C 2.734 179.518 176.870 -0.144 0.000 1.085 16 L CA 1.643 56.305 54.840 -0.297 0.000 0.755 16 L CB -0.519 41.284 42.059 -0.426 0.000 0.904 16 L HN 0.205 nan 8.230 nan 0.000 0.435 17 K N -0.372 119.935 120.400 -0.155 0.000 2.103 17 K HA -0.215 4.105 4.320 0.000 0.000 0.207 17 K C 2.148 178.719 176.600 -0.048 0.000 1.048 17 K CA 1.281 57.517 56.287 -0.085 0.000 0.930 17 K CB 0.176 32.629 32.500 -0.078 0.000 0.716 17 K HN 0.239 nan 8.250 nan 0.000 0.444 18 Q N -1.128 118.652 119.800 -0.034 0.000 2.331 18 Q HA 0.029 4.369 4.340 0.000 0.000 0.203 18 Q C 2.035 178.020 176.000 -0.025 0.000 0.944 18 Q CA 1.205 56.994 55.803 -0.023 0.000 0.892 18 Q CB -0.273 28.462 28.738 -0.006 0.000 0.983 18 Q HN 0.416 nan 8.270 nan 0.000 0.482 19 G N 1.363 110.165 108.800 0.004 0.000 2.414 19 G HA2 -0.177 3.783 3.960 0.000 0.000 0.215 19 G HA3 -0.177 3.783 3.960 0.000 0.000 0.215 19 G C 1.574 176.509 174.900 0.059 0.000 1.188 19 G CA 0.479 45.600 45.100 0.035 0.000 0.783 19 G HN 0.297 nan 8.290 nan 0.000 0.537 20 I N 0.666 121.262 120.570 0.043 0.000 2.163 20 I HA -0.197 3.973 4.170 0.000 0.000 0.243 20 I C 2.691 178.822 176.117 0.024 0.000 1.085 20 I CA 1.689 63.020 61.300 0.052 0.000 1.347 20 I CB -0.191 37.810 38.000 0.002 0.000 1.044 20 I HN 0.212 nan 8.210 nan 0.000 0.408 21 E N 1.190 121.378 120.200 -0.020 0.000 2.160 21 E HA -0.295 4.055 4.350 0.000 0.000 0.195 21 E C 1.881 178.426 176.600 -0.093 0.000 0.991 21 E CA 1.484 57.856 56.400 -0.045 0.000 0.810 21 E CB -0.100 29.572 29.700 -0.046 0.000 0.742 21 E HN 0.381 nan 8.360 nan 0.000 0.466 22 E N -1.083 119.028 120.200 -0.149 0.000 2.204 22 E HA -0.175 4.175 4.350 0.000 0.000 0.195 22 E C 1.149 177.479 176.600 -0.451 0.000 0.990 22 E CA 1.270 57.491 56.400 -0.297 0.000 0.821 22 E CB -0.324 29.150 29.700 -0.376 0.000 0.750 22 E HN 0.471 nan 8.360 nan 0.000 0.477 23 Y N -0.835 119.353 120.300 -0.188 0.000 2.479 23 Y HA 0.158 4.708 4.550 0.000 0.000 0.283 23 Y C 2.335 178.087 175.900 -0.247 0.000 1.109 23 Y CA 1.219 59.133 58.100 -0.310 0.000 1.239 23 Y CB -0.216 38.118 38.460 -0.211 0.000 1.108 23 Y HN 0.008 nan 8.280 nan 0.000 0.548 24 T N 0.795 115.346 114.554 -0.005 0.000 2.821 24 T HA -0.160 4.190 4.350 0.000 0.000 0.267 24 T C 1.901 176.577 174.700 -0.040 0.000 1.046 24 T CA 1.705 63.797 62.100 -0.013 0.000 1.139 24 T CB -0.149 68.716 68.868 -0.007 0.000 0.871 24 T HN 0.437 nan 8.240 nan 0.000 0.454 25 K N 1.185 121.542 120.400 -0.073 0.000 2.148 25 K HA -0.041 4.279 4.320 0.000 0.000 0.204 25 K C 2.199 178.761 176.600 -0.063 0.000 1.050 25 K CA 1.066 57.313 56.287 -0.068 0.000 0.942 25 K CB -0.146 32.306 32.500 -0.081 0.000 0.724 25 K HN 0.233 nan 8.250 nan 0.000 0.446 26 R N 0.610 121.043 120.500 -0.111 0.000 2.100 26 R HA 0.140 4.481 4.340 0.000 0.000 0.220 26 R C 2.413 178.812 176.300 0.164 0.000 1.091 26 R CA 0.521 56.590 56.100 -0.052 0.000 0.986 26 R CB -0.268 29.847 30.300 -0.309 0.000 0.888 26 R HN 0.164 nan 8.270 nan 0.000 0.444 27 L N 0.923 122.206 121.223 0.099 0.000 2.275 27 L HA -0.094 4.246 4.340 0.000 0.000 0.215 27 L C 1.667 178.595 176.870 0.098 0.000 1.119 27 L CA 0.994 55.951 54.840 0.196 0.000 0.790 27 L CB -0.069 42.032 42.059 0.070 0.000 0.919 27 L HN 0.173 nan 8.230 nan 0.000 0.443 28 S N -0.157 115.564 115.700 0.035 0.000 2.442 28 S HA -0.130 4.340 4.470 0.000 0.000 0.236 28 S C 1.898 176.477 174.600 -0.036 0.000 1.007 28 S CA 1.065 59.259 58.200 -0.011 0.000 0.965 28 S CB -0.099 63.089 63.200 -0.020 0.000 0.773 28 S HN 0.594 nan 8.310 nan 0.000 0.504 29 A N -0.505 122.282 122.820 -0.055 0.000 2.123 29 A HA 0.153 4.473 4.320 0.000 0.000 0.214 29 A C 1.513 178.934 177.584 -0.271 0.000 1.152 29 A CA 0.539 52.466 52.037 -0.183 0.000 0.728 29 A CB -0.378 18.459 19.000 -0.272 0.000 0.814 29 A HN 0.564 nan 8.150 nan 0.000 0.464 30 Y N -0.945 119.277 120.300 -0.131 0.000 2.479 30 Y HA 0.522 5.072 4.550 -0.000 0.000 0.283 30 Y C 1.111 176.831 175.900 -0.300 0.000 1.109 30 Y CA 0.577 58.550 58.100 -0.211 0.000 1.239 30 Y CB 0.253 38.478 38.460 -0.391 0.000 1.108 30 Y HN 0.357 nan 8.280 nan 0.000 0.548 31 A N -0.324 122.398 122.820 -0.163 0.000 2.544 31 A HA 0.432 4.752 4.320 0.000 0.000 0.291 31 A C -1.544 175.997 177.584 -0.072 0.000 1.055 31 A CA -1.061 50.901 52.037 -0.125 0.000 0.651 31 A CB 0.734 19.598 19.000 -0.226 0.000 1.296 31 A HN -0.028 nan 8.150 nan 0.000 0.431 32 K N 0.652 121.045 120.400 -0.012 0.000 2.276 32 K HA 0.645 4.965 4.320 0.000 0.000 0.283 32 K C -1.080 175.531 176.600 0.019 0.000 1.044 32 K CA -0.185 56.104 56.287 0.004 0.000 0.944 32 K CB 0.592 33.105 32.500 0.021 0.000 1.012 32 K HN 0.669 nan 8.250 nan 0.000 0.472 33 I N 3.764 124.344 120.570 0.016 0.000 2.499 33 I HA 0.336 4.506 4.170 0.000 0.000 0.288 33 I C -1.688 174.450 176.117 0.034 0.000 1.048 33 I CA -0.559 60.763 61.300 0.037 0.000 1.062 33 I CB 1.519 39.535 38.000 0.027 0.000 1.238 33 I HN 0.701 nan 8.210 nan 0.000 0.426 34 D N 8.549 128.978 120.400 0.049 0.000 2.780 34 D HA 0.463 5.103 4.640 0.000 0.000 0.242 34 D C -0.671 175.657 176.300 0.046 0.000 1.135 34 D CA -0.134 53.889 54.000 0.039 0.000 0.859 34 D CB 2.987 43.809 40.800 0.037 0.000 1.530 34 D HN 0.380 nan 8.370 nan 0.000 0.493 35 I N 2.339 122.929 120.570 0.032 0.000 2.339 35 I HA 0.330 4.500 4.170 0.000 0.000 0.290 35 I C 0.097 176.230 176.117 0.027 0.000 0.994 35 I CA -0.680 60.640 61.300 0.032 0.000 1.191 35 I CB 1.366 39.378 38.000 0.019 0.000 1.343 35 I HN 0.133 nan 8.210 nan 0.000 0.458 36 I N 6.303 126.892 120.570 0.032 0.000 2.304 36 I HA 0.265 4.436 4.170 0.000 0.000 0.291 36 I C 0.123 176.250 176.117 0.017 0.000 1.018 36 I CA -0.376 60.938 61.300 0.023 0.000 1.260 36 I CB 0.853 38.869 38.000 0.027 0.000 1.390 36 I HN 0.560 nan 8.210 nan 0.000 0.475 37 E N 6.645 126.851 120.200 0.009 0.000 2.197 37 E HA 0.553 4.903 4.350 0.000 0.000 0.281 37 E C -1.031 175.567 176.600 -0.003 0.000 0.995 37 E CA -0.593 55.809 56.400 0.002 0.000 0.808 37 E CB 1.795 31.496 29.700 0.002 0.000 1.093 37 E HN 0.459 nan 8.360 nan 0.000 0.394 38 L N 4.656 125.872 121.223 -0.011 0.000 2.334 38 L HA 0.505 4.845 4.340 0.000 0.000 0.273 38 L C -2.306 174.552 176.870 -0.020 0.000 1.013 38 L CA -2.421 52.410 54.840 -0.014 0.000 0.816 38 L CB 1.498 43.547 42.059 -0.016 0.000 1.278 38 L HN 0.304 nan 8.230 nan 0.000 0.431 39 P HA 0.131 nan 4.420 nan 0.000 0.280 39 P C -1.439 175.847 177.300 -0.023 0.000 1.244 39 P CA -0.406 62.685 63.100 -0.016 0.000 0.784 39 P CB 0.693 32.387 31.700 -0.010 0.000 0.913 40 D N 1.348 121.732 120.400 -0.027 0.000 2.530 40 D HA 0.332 4.972 4.640 0.000 0.000 0.282 40 D C 0.110 176.399 176.300 -0.019 0.000 1.204 40 D CA -0.352 53.628 54.000 -0.032 0.000 1.093 40 D CB 0.316 41.087 40.800 -0.048 0.000 1.154 40 D HN 0.196 nan 8.370 nan 0.000 0.593 54 I N -0.527 120.041 120.570 -0.002 0.000 4.547 54 I HA 0.089 4.259 4.170 0.000 0.000 0.303 54 I C 1.488 177.603 176.117 -0.004 0.000 1.188 54 I CA -0.092 61.207 61.300 -0.003 0.000 1.320 54 I CB 0.374 38.373 38.000 -0.002 0.000 1.495 54 I HN 0.115 nan 8.210 nan 0.000 0.462 55 I N 1.769 122.336 120.570 -0.004 0.000 2.928 55 I HA -0.163 4.007 4.170 0.000 0.000 0.266 55 I C 2.332 178.445 176.117 -0.007 0.000 1.234 55 I CA 1.125 62.422 61.300 -0.005 0.000 1.483 55 I CB 0.037 38.035 38.000 -0.005 0.000 1.097 55 I HN 0.136 nan 8.210 nan 0.000 0.455 56 K N 0.661 121.057 120.400 -0.006 0.000 2.155 56 K HA -0.194 4.126 4.320 0.000 0.000 0.203 56 K C 1.250 177.846 176.600 -0.007 0.000 1.052 56 K CA 1.854 58.137 56.287 -0.007 0.000 0.948 56 K CB 0.019 32.516 32.500 -0.005 0.000 0.728 56 K HN 0.283 nan 8.250 nan 0.000 0.448 57 D N 0.575 120.971 120.400 -0.006 0.000 2.224 57 D HA -0.089 4.551 4.640 0.000 0.000 0.205 57 D C 1.581 177.877 176.300 -0.006 0.000 0.965 57 D CA 0.783 54.779 54.000 -0.006 0.000 0.852 57 D CB 0.219 41.016 40.800 -0.005 0.000 0.947 57 D HN 0.101 nan 8.370 nan 0.000 0.494 58 K N 0.746 121.141 120.400 -0.007 0.000 2.148 58 K HA -0.066 4.254 4.320 0.000 0.000 0.204 58 K C 1.715 178.310 176.600 -0.009 0.000 1.050 58 K CA 0.810 57.093 56.287 -0.007 0.000 0.942 58 K CB -0.084 32.412 32.500 -0.007 0.000 0.724 58 K HN 0.395 nan 8.250 nan 0.000 0.446 59 E N -0.005 120.188 120.200 -0.011 0.000 2.122 59 E HA -0.024 4.326 4.350 0.000 0.000 0.190 59 E C 2.190 178.784 176.600 -0.011 0.000 0.977 59 E CA 0.617 57.009 56.400 -0.014 0.000 0.820 59 E CB -0.168 29.520 29.700 -0.020 0.000 0.770 59 E HN 0.349 nan 8.360 nan 0.000 0.462 60 G N 1.828 110.623 108.800 -0.009 0.000 2.469 60 G HA2 -0.292 3.668 3.960 0.000 0.000 0.219 60 G HA3 -0.292 3.668 3.960 0.000 0.000 0.219 60 G C 1.312 176.208 174.900 -0.007 0.000 1.150 60 G CA 1.048 46.143 45.100 -0.007 0.000 0.763 60 G HN 0.161 nan 8.290 nan 0.000 0.561 61 D N -0.512 119.885 120.400 -0.006 0.000 2.333 61 D HA 0.031 4.671 4.640 0.000 0.000 0.208 61 D C 2.545 178.843 176.300 -0.004 0.000 0.984 61 D CA 0.101 54.097 54.000 -0.005 0.000 0.873 61 D CB 0.248 41.045 40.800 -0.005 0.000 0.935 61 D HN 0.144 nan 8.370 nan 0.000 0.521 62 R N 0.474 120.971 120.500 -0.005 0.000 2.115 62 R HA 0.043 4.383 4.340 0.000 0.000 0.226 62 R C 2.215 178.514 176.300 -0.003 0.000 1.100 62 R CA 0.639 56.736 56.100 -0.005 0.000 0.980 62 R CB -0.044 30.252 30.300 -0.008 0.000 0.875 62 R HN 0.159 nan 8.270 nan 0.000 0.445 63 I N -0.330 120.239 120.570 -0.003 0.000 2.400 63 I HA -0.187 3.983 4.170 0.000 0.000 0.248 63 I C 1.701 177.819 176.117 0.001 0.000 1.109 63 I CA 0.781 62.081 61.300 0.001 0.000 1.425 63 I CB -0.139 37.861 38.000 0.001 0.000 1.094 63 I HN 0.118 nan 8.210 nan 0.000 0.425 64 L N 0.759 121.981 121.223 -0.002 0.000 2.187 64 L HA -0.186 4.154 4.340 0.000 0.000 0.213 64 L C 2.638 179.507 176.870 -0.001 0.000 1.100 64 L CA 1.481 56.318 54.840 -0.004 0.000 0.765 64 L CB -0.647 41.408 42.059 -0.006 0.000 0.904 64 L HN 0.380 nan 8.230 nan 0.000 0.437 65 S N -0.907 114.793 115.700 0.000 0.000 2.515 65 S HA -0.063 4.407 4.470 0.000 0.000 0.231 65 S C 1.489 176.092 174.600 0.005 0.000 0.987 65 S CA 0.431 58.632 58.200 0.002 0.000 0.936 65 S CB -0.054 63.147 63.200 0.001 0.000 0.766 65 S HN 0.404 nan 8.310 nan 0.000 0.528 66 K N 0.501 120.905 120.400 0.007 0.000 2.387 66 K HA 0.404 4.724 4.320 0.000 0.000 0.203 66 K C -0.266 176.342 176.600 0.014 0.000 1.030 66 K CA -0.090 56.204 56.287 0.012 0.000 1.099 66 K CB 0.582 33.090 32.500 0.015 0.000 0.863 66 K HN 0.443 nan 8.250 nan 0.000 0.529 67 I N 2.871 123.446 120.570 0.008 0.000 2.312 67 I HA 0.024 4.194 4.170 0.000 0.000 0.290 67 I C 0.598 176.718 176.117 0.005 0.000 1.008 67 I CA -0.515 60.788 61.300 0.005 0.000 1.226 67 I CB 1.407 39.404 38.000 -0.005 0.000 1.371 67 I HN -0.001 nan 8.210 nan 0.000 0.468 68 S N 7.057 122.763 115.700 0.010 0.000 2.576 68 S HA 0.279 4.749 4.470 0.000 0.000 0.276 68 S C -1.646 172.957 174.600 0.006 0.000 1.339 68 S CA -0.964 57.243 58.200 0.011 0.000 1.039 68 S CB 1.205 64.416 63.200 0.019 0.000 0.902 68 S HN 0.387 nan 8.310 nan 0.000 0.516 69 P HA -0.093 nan 4.420 nan 0.000 0.217 69 P C 0.063 177.366 177.300 0.006 0.000 1.148 69 P CA 1.495 64.597 63.100 0.003 0.000 0.828 69 P CB -0.189 31.515 31.700 0.005 0.000 0.783 70 D N -2.242 118.167 120.400 0.015 0.000 2.559 70 D HA 0.343 4.983 4.640 0.000 0.000 0.234 70 D C -0.019 176.301 176.300 0.034 0.000 1.226 70 D CA -0.556 53.458 54.000 0.024 0.000 0.830 70 D CB -0.348 40.469 40.800 0.029 0.000 1.028 70 D HN 0.006 nan 8.370 nan 0.000 0.492 71 A N 0.666 123.500 122.820 0.024 0.000 2.301 71 A HA 0.324 4.644 4.320 0.000 0.000 0.312 71 A C -0.404 177.195 177.584 0.024 0.000 1.182 71 A CA -0.685 51.371 52.037 0.032 0.000 0.826 71 A CB 0.388 19.398 19.000 0.017 0.000 1.134 71 A HN 0.486 nan 8.150 nan 0.000 0.501 72 H N 2.811 121.852 119.070 -0.048 0.000 2.819 72 H HA 0.364 4.920 4.556 0.000 0.000 0.303 72 H C -1.055 174.201 175.328 -0.120 0.000 1.058 72 H CA 0.247 56.248 56.048 -0.078 0.000 1.471 72 H CB 0.677 30.386 29.762 -0.087 0.000 1.480 72 H HN 0.309 nan 8.280 nan 0.000 0.517 73 V N 8.259 127.911 119.914 -0.436 0.000 2.394 73 V HA 0.234 4.354 4.120 0.000 0.000 0.282 73 V C 0.481 176.356 176.094 -0.365 0.000 1.031 73 V CA -0.592 61.523 62.300 -0.308 0.000 0.881 73 V CB 1.368 33.081 31.823 -0.183 0.000 0.982 73 V HN 0.627 nan 8.190 nan 0.000 0.451 74 I N 4.441 124.838 120.570 -0.288 0.000 2.382 74 I HA 0.606 4.776 4.170 0.000 0.000 0.285 74 I C 0.327 176.431 176.117 -0.021 0.000 1.007 74 I CA -0.437 60.746 61.300 -0.194 0.000 1.142 74 I CB 1.622 39.424 38.000 -0.330 0.000 1.289 74 I HN 0.661 nan 8.210 nan 0.000 0.453 75 A N 7.280 130.106 122.820 0.010 0.000 2.274 75 A HA 0.677 4.997 4.320 0.000 0.000 0.309 75 A C -0.636 177.020 177.584 0.120 0.000 1.226 75 A CA -0.483 51.593 52.037 0.065 0.000 0.853 75 A CB 0.499 19.513 19.000 0.024 0.000 1.146 75 A HN 0.597 nan 8.150 nan 0.000 0.518 76 L N 2.536 123.861 121.223 0.169 0.000 2.325 76 L HA 0.526 4.866 4.340 0.000 0.000 0.284 76 L C 0.618 177.569 176.870 0.135 0.000 1.089 76 L CA 0.948 55.912 54.840 0.206 0.000 0.836 76 L CB 0.498 42.708 42.059 0.252 0.000 1.184 76 L HN 0.805 nan 8.230 nan 0.000 0.444 77 A N 3.370 126.257 122.820 0.112 0.000 2.479 77 A HA 0.649 4.969 4.320 0.000 0.000 0.296 77 A C 1.013 178.632 177.584 0.059 0.000 1.121 77 A CA -0.664 51.415 52.037 0.071 0.000 0.743 77 A CB 0.997 20.024 19.000 0.045 0.000 1.323 77 A HN 0.682 nan 8.150 nan 0.000 0.415 78 I N -1.002 119.589 120.570 0.036 0.000 2.315 78 I HA -0.088 4.082 4.170 0.000 0.000 0.248 78 I C 1.674 177.797 176.117 0.010 0.000 1.117 78 I CA 1.852 63.162 61.300 0.017 0.000 1.404 78 I CB -0.332 37.669 38.000 0.002 0.000 1.071 78 I HN 0.757 nan 8.210 nan 0.000 0.419 79 E N 2.952 123.158 120.200 0.011 0.000 2.463 79 E HA 0.140 4.490 4.350 0.000 0.000 0.191 79 E C 0.867 177.471 176.600 0.006 0.000 1.083 79 E CA 0.136 56.538 56.400 0.005 0.000 0.872 79 E CB -0.324 29.378 29.700 0.003 0.000 0.966 79 E HN 0.478 nan 8.360 nan 0.000 0.491 80 G N 1.083 109.892 108.800 0.016 0.000 2.580 80 G HA2 0.267 4.227 3.960 0.000 0.000 0.278 80 G HA3 0.267 4.227 3.960 0.000 0.000 0.278 80 G C -0.304 174.597 174.900 0.001 0.000 1.212 80 G CA -0.607 44.502 45.100 0.016 0.000 0.939 80 G HN -0.019 nan 8.290 nan 0.000 0.513 84 T N -1.814 112.696 114.554 -0.073 0.000 2.874 84 T HA 0.188 4.538 4.350 0.000 0.000 0.281 84 T C 0.987 175.653 174.700 -0.056 0.000 0.994 84 T CA -0.418 61.647 62.100 -0.058 0.000 1.015 84 T CB 1.343 70.189 68.868 -0.037 0.000 1.028 84 T HN 0.400 nan 8.240 nan 0.000 0.523 85 S N 0.757 116.434 115.700 -0.038 0.000 2.400 85 S HA -0.109 4.361 4.470 0.000 0.000 0.232 85 S C 1.873 176.459 174.600 -0.023 0.000 1.025 85 S CA 1.419 59.606 58.200 -0.022 0.000 0.993 85 S CB -0.465 62.736 63.200 0.002 0.000 0.808 85 S HN 0.826 nan 8.310 nan 0.000 0.478 86 E N 1.346 121.531 120.200 -0.025 0.000 2.047 86 E HA -0.081 4.269 4.350 0.000 0.000 0.191 86 E C 2.101 178.681 176.600 -0.033 0.000 0.987 86 E CA 1.005 57.389 56.400 -0.027 0.000 0.799 86 E CB -0.176 29.511 29.700 -0.022 0.000 0.752 86 E HN 0.553 nan 8.360 nan 0.000 0.449 87 E N 0.405 120.584 120.200 -0.034 0.000 2.051 87 E HA -0.155 4.195 4.350 0.000 0.000 0.192 87 E C 1.985 178.563 176.600 -0.036 0.000 0.991 87 E CA 0.631 57.010 56.400 -0.035 0.000 0.799 87 E CB -0.155 29.523 29.700 -0.037 0.000 0.748 87 E HN 0.135 nan 8.360 nan 0.000 0.449 88 L N 0.750 121.953 121.223 -0.032 0.000 2.079 88 L HA -0.155 4.185 4.340 0.000 0.000 0.210 88 L C 2.193 179.050 176.870 -0.022 0.000 1.081 88 L CA 1.845 56.681 54.840 -0.008 0.000 0.752 88 L CB -0.740 41.322 42.059 0.004 0.000 0.896 88 L HN 0.090 nan 8.230 nan 0.000 0.433 89 A N -0.702 122.089 122.820 -0.048 0.000 1.968 89 A HA -0.222 4.098 4.320 0.000 0.000 0.217 89 A C 1.974 179.497 177.584 -0.102 0.000 1.169 89 A CA 1.434 53.415 52.037 -0.094 0.000 0.638 89 A CB -0.499 18.450 19.000 -0.086 0.000 0.812 89 A HN 0.511 nan 8.150 nan 0.000 0.446 90 D N -0.553 119.806 120.400 -0.068 0.000 2.097 90 D HA -0.102 4.538 4.640 0.000 0.000 0.197 90 D C 1.945 178.205 176.300 -0.068 0.000 0.984 90 D CA 1.932 55.896 54.000 -0.060 0.000 0.826 90 D CB -0.287 40.488 40.800 -0.041 0.000 0.973 90 D HN 0.319 nan 8.370 nan 0.000 0.460 91 T N 0.586 115.099 114.554 -0.067 0.000 2.607 91 T HA -0.155 4.195 4.350 0.000 0.000 0.267 91 T C 2.153 176.781 174.700 -0.121 0.000 1.049 91 T CA 1.424 63.472 62.100 -0.087 0.000 1.162 91 T CB -0.398 68.432 68.868 -0.062 0.000 0.863 91 T HN 0.210 nan 8.240 nan 0.000 0.424 92 I N 1.158 121.658 120.570 -0.116 0.000 2.264 92 I HA -0.196 3.974 4.170 0.000 0.000 0.248 92 I C 2.610 178.632 176.117 -0.158 0.000 1.111 92 I CA 1.437 62.648 61.300 -0.149 0.000 1.382 92 I CB -0.390 37.478 38.000 -0.219 0.000 1.060 92 I HN 0.337 nan 8.210 nan 0.000 0.418 93 D N 0.872 121.183 120.400 -0.148 0.000 2.183 93 D HA -0.199 4.441 4.640 0.000 0.000 0.203 93 D C 2.060 178.334 176.300 -0.043 0.000 0.969 93 D CA 1.032 54.969 54.000 -0.106 0.000 0.842 93 D CB 0.266 41.009 40.800 -0.094 0.000 0.957 93 D HN 0.071 nan 8.370 nan 0.000 0.484 94 K N 0.559 120.938 120.400 -0.035 0.000 2.097 94 K HA -0.023 4.297 4.320 0.000 0.000 0.205 94 K C 2.303 178.949 176.600 0.077 0.000 1.050 94 K CA 0.596 56.905 56.287 0.036 0.000 0.938 94 K CB -0.361 32.134 32.500 -0.009 0.000 0.718 94 K HN 0.167 nan 8.250 nan 0.000 0.442 95 L N -0.355 120.843 121.223 -0.042 0.000 2.093 95 L HA -0.112 4.228 4.340 0.000 0.000 0.208 95 L C 2.368 179.257 176.870 0.033 0.000 1.085 95 L CA 1.250 56.061 54.840 -0.050 0.000 0.755 95 L CB -0.580 41.377 42.059 -0.169 0.000 0.904 95 L HN 0.191 nan 8.230 nan 0.000 0.435 96 A N -0.368 122.460 122.820 0.013 0.000 1.877 96 A HA -0.221 4.099 4.320 0.000 0.000 0.216 96 A C 2.377 179.975 177.584 0.024 0.000 1.186 96 A CA 2.380 54.433 52.037 0.026 0.000 0.620 96 A CB -1.026 17.983 19.000 0.014 0.000 0.822 96 A HN 0.367 nan 8.150 nan 0.000 0.443 97 T N -1.150 113.414 114.554 0.015 0.000 2.685 97 T HA -0.205 4.145 4.350 0.000 0.000 0.268 97 T C 1.125 175.722 174.700 -0.171 0.000 1.034 97 T CA 1.931 63.986 62.100 -0.075 0.000 1.149 97 T CB -0.460 68.361 68.868 -0.079 0.000 0.860 97 T HN 0.596 nan 8.240 nan 0.000 0.449 98 Y N 0.507 120.790 120.300 -0.028 0.000 2.537 98 Y HA 0.391 4.941 4.550 0.000 0.000 0.303 98 Y C 1.697 177.590 175.900 -0.012 0.000 1.176 98 Y CA -0.286 57.802 58.100 -0.021 0.000 1.273 98 Y CB -0.220 38.223 38.460 -0.027 0.000 1.110 98 Y HN 0.318 nan 8.280 nan 0.000 0.518 99 G N 0.780 109.625 108.800 0.075 0.000 2.168 99 G HA2 -0.384 3.576 3.960 0.000 0.000 0.257 99 G HA3 -0.384 3.576 3.960 0.000 0.000 0.257 99 G C 0.406 175.347 174.900 0.068 0.000 0.997 99 G CA 0.183 45.318 45.100 0.059 0.000 0.708 99 G HN 0.261 nan 8.290 nan 0.000 0.520 100 K N 1.486 121.930 120.400 0.074 0.000 2.222 100 K HA 0.500 4.820 4.320 0.000 0.000 0.243 100 K C 1.672 178.304 176.600 0.052 0.000 1.160 100 K CA 0.416 56.737 56.287 0.057 0.000 1.090 100 K CB -0.096 32.424 32.500 0.034 0.000 1.694 100 K HN 0.310 nan 8.250 nan 0.000 0.361 101 S N 1.062 116.800 115.700 0.062 0.000 2.515 101 S HA 0.019 4.489 4.470 0.000 0.000 0.231 101 S C 0.258 174.911 174.600 0.089 0.000 0.987 101 S CA 0.289 58.534 58.200 0.076 0.000 0.936 101 S CB -0.114 63.128 63.200 0.071 0.000 0.766 101 S HN 0.311 nan 8.310 nan 0.000 0.528 102 K N 1.296 121.743 120.400 0.079 0.000 2.265 102 K HA 0.629 4.949 4.320 0.000 0.000 0.267 102 K C -1.587 175.065 176.600 0.087 0.000 0.994 102 K CA -0.544 55.793 56.287 0.084 0.000 0.860 102 K CB 2.182 34.722 32.500 0.066 0.000 1.099 102 K HN -0.003 nan 8.250 nan 0.000 0.448 103 V N 2.651 122.623 119.914 0.097 0.000 2.483 103 V HA 0.321 4.441 4.120 0.000 0.000 0.297 103 V C -0.617 175.500 176.094 0.040 0.000 1.027 103 V CA -0.750 61.584 62.300 0.056 0.000 0.855 103 V CB 2.008 33.865 31.823 0.057 0.000 0.995 103 V HN 0.771 nan 8.190 nan 0.000 0.424 104 T N 5.372 119.898 114.554 -0.047 0.000 2.792 104 T HA 0.651 5.001 4.350 0.000 0.000 0.280 104 T C -0.710 173.937 174.700 -0.088 0.000 0.990 104 T CA -0.179 61.925 62.100 0.007 0.000 0.960 104 T CB 0.807 69.689 68.868 0.022 0.000 0.939 104 T HN 0.270 nan 8.240 nan 0.000 0.439 105 F N 1.873 121.869 119.950 0.076 0.000 2.421 105 F HA 0.589 5.116 4.527 0.000 0.000 0.337 105 F C 0.137 175.969 175.800 0.053 0.000 1.105 105 F CA -0.829 57.218 58.000 0.078 0.000 1.049 105 F CB 1.417 40.477 39.000 0.099 0.000 1.139 105 F HN 0.176 nan 8.300 nan 0.000 0.479 106 V N 5.187 125.230 119.914 0.215 0.000 2.409 106 V HA 0.403 4.523 4.120 0.000 0.000 0.291 106 V C -0.191 175.978 176.094 0.124 0.000 1.020 106 V CA -0.715 61.661 62.300 0.128 0.000 0.848 106 V CB 1.650 33.512 31.823 0.064 0.000 0.990 106 V HN 0.511 nan 8.190 nan 0.000 0.430 107 I N 4.548 125.172 120.570 0.089 0.000 2.359 107 I HA 0.468 4.638 4.170 0.000 0.000 0.284 107 I C 1.124 177.258 176.117 0.028 0.000 1.018 107 I CA -0.257 61.084 61.300 0.068 0.000 1.173 107 I CB 1.445 39.479 38.000 0.057 0.000 1.326 107 I HN 0.711 nan 8.210 nan 0.000 0.462 108 G N 4.008 112.825 108.800 0.029 0.000 2.684 108 G HA2 0.404 4.364 3.960 0.000 0.000 0.255 108 G HA3 0.404 4.364 3.960 0.000 0.000 0.255 108 G C 0.481 175.356 174.900 -0.042 0.000 1.219 108 G CA -0.073 45.026 45.100 -0.001 0.000 0.901 108 G HN 0.676 nan 8.290 nan 0.000 0.548 109 G N -1.268 107.494 108.800 -0.062 0.000 2.494 109 G HA2 0.363 4.323 3.960 0.000 0.000 0.270 109 G HA3 0.363 4.323 3.960 0.000 0.000 0.270 109 G C 1.575 176.447 174.900 -0.047 0.000 1.423 109 G CA 0.815 45.848 45.100 -0.112 0.000 1.055 109 G HN 1.094 nan 8.290 nan 0.000 0.536 110 S N -0.895 114.786 115.700 -0.033 0.000 2.382 110 S HA -0.112 4.358 4.470 0.000 0.000 0.228 110 S C 2.134 176.745 174.600 0.019 0.000 1.027 110 S CA 1.274 59.490 58.200 0.027 0.000 0.991 110 S CB -0.319 62.903 63.200 0.037 0.000 0.823 110 S HN 0.222 nan 8.310 nan 0.000 0.469 111 L N 1.769 122.994 121.223 0.003 0.000 2.478 111 L HA 0.381 4.721 4.340 0.000 0.000 0.223 111 L C 1.508 178.381 176.870 0.005 0.000 1.140 111 L CA 0.868 55.711 54.840 0.004 0.000 0.842 111 L CB -1.305 40.753 42.059 -0.001 0.000 0.953 111 L HN 0.716 nan 8.230 nan 0.000 0.452 112 G N -0.811 107.991 108.800 0.004 0.000 2.549 112 G HA2 -0.135 3.825 3.960 0.000 0.000 0.404 112 G HA3 -0.135 3.825 3.960 0.000 0.000 0.404 112 G C -0.954 173.948 174.900 0.003 0.000 1.292 112 G CA -0.848 44.257 45.100 0.008 0.000 0.935 112 G HN -0.017 nan 8.290 nan 0.000 0.512 113 L N 1.173 122.400 121.223 0.007 0.000 2.309 113 L HA 0.573 4.913 4.340 0.000 0.000 0.282 113 L C 1.516 178.386 176.870 0.000 0.000 1.036 113 L CA -0.271 54.571 54.840 0.003 0.000 0.806 113 L CB 1.725 43.789 42.059 0.009 0.000 1.220 113 L HN 1.041 nan 8.230 nan 0.000 0.429 114 S N 0.287 115.985 115.700 -0.003 0.000 2.569 114 S HA -0.015 4.455 4.470 0.000 0.000 0.274 114 S C 0.638 175.235 174.600 -0.005 0.000 1.353 114 S CA -0.540 57.658 58.200 -0.004 0.000 1.023 114 S CB 0.695 63.892 63.200 -0.005 0.000 0.876 114 S HN 0.625 nan 8.310 nan 0.000 0.540 115 D N 1.413 121.811 120.400 -0.005 0.000 2.182 115 D HA -0.104 4.536 4.640 0.000 0.000 0.201 115 D C 2.184 178.479 176.300 -0.009 0.000 0.986 115 D CA 1.995 55.991 54.000 -0.006 0.000 0.847 115 D CB -1.121 39.676 40.800 -0.006 0.000 0.942 115 D HN 0.884 nan 8.370 nan 0.000 0.467 116 T N -1.394 113.155 114.554 -0.009 0.000 2.857 116 T HA -0.013 4.337 4.350 0.000 0.000 0.266 116 T C 1.442 176.134 174.700 -0.013 0.000 1.048 116 T CA 0.263 62.357 62.100 -0.011 0.000 1.139 116 T CB -0.593 68.269 68.868 -0.009 0.000 0.874 116 T HN -0.080 nan 8.240 nan 0.000 0.455 120 R N 2.517 122.995 120.500 -0.036 0.000 2.148 120 R HA 0.225 4.565 4.340 0.000 0.000 0.223 120 R C 0.303 176.560 176.300 -0.072 0.000 1.088 120 R CA 1.244 57.316 56.100 -0.047 0.000 0.985 120 R CB -0.291 29.986 30.300 -0.039 0.000 0.880 120 R HN 0.179 nan 8.270 nan 0.000 0.451 121 A N 1.088 123.865 122.820 -0.073 0.000 2.565 121 A HA -0.022 4.298 4.320 0.000 0.000 0.237 121 A C 0.171 177.670 177.584 -0.141 0.000 1.053 121 A CA 0.514 52.488 52.037 -0.106 0.000 0.755 121 A CB 0.113 19.070 19.000 -0.073 0.000 0.980 121 A HN 0.494 nan 8.150 nan 0.000 0.506 122 D N 0.419 120.671 120.400 -0.246 0.000 2.333 122 D HA 0.058 4.698 4.640 0.000 0.000 0.208 122 D C 0.528 176.710 176.300 -0.196 0.000 0.984 122 D CA 1.346 55.177 54.000 -0.282 0.000 0.873 122 D CB 0.421 40.867 40.800 -0.590 0.000 0.935 122 D HN 0.901 nan 8.370 nan 0.000 0.521 123 E N -0.382 119.713 120.200 -0.175 0.000 2.388 123 E HA 0.411 4.761 4.350 0.000 0.000 0.281 123 E C -1.612 174.963 176.600 -0.042 0.000 1.046 123 E CA -0.923 55.433 56.400 -0.073 0.000 0.825 123 E CB 1.303 30.994 29.700 -0.016 0.000 1.243 123 E HN -0.348 nan 8.360 nan 0.000 0.438 124 K N 1.557 121.952 120.400 -0.009 0.000 2.244 124 K HA 0.540 4.860 4.320 0.000 0.000 0.260 124 K C -1.053 175.569 176.600 0.036 0.000 0.951 124 K CA -0.444 55.854 56.287 0.018 0.000 0.826 124 K CB 1.847 34.355 32.500 0.013 0.000 1.108 124 K HN 0.487 nan 8.250 nan 0.000 0.433 125 L N 1.452 122.722 121.223 0.079 0.000 2.346 125 L HA 0.534 4.874 4.340 0.000 0.000 0.276 125 L C -0.991 175.940 176.870 0.101 0.000 1.006 125 L CA -0.468 54.418 54.840 0.076 0.000 0.817 125 L CB 1.933 44.078 42.059 0.145 0.000 1.272 125 L HN 0.640 nan 8.230 nan 0.000 0.421 126 S N 2.679 118.393 115.700 0.024 0.000 2.478 126 S HA 0.407 4.877 4.470 0.000 0.000 0.312 126 S C 0.323 174.919 174.600 -0.007 0.000 1.094 126 S CA -0.487 57.748 58.200 0.060 0.000 1.081 126 S CB 0.857 64.069 63.200 0.019 0.000 1.007 126 S HN 0.570 nan 8.310 nan 0.000 0.475 127 F N 3.295 123.276 119.950 0.051 0.000 2.416 127 F HA 0.211 4.738 4.527 0.000 0.000 0.296 127 F C 1.423 177.253 175.800 0.049 0.000 1.099 127 F CA 0.847 58.899 58.000 0.086 0.000 1.427 127 F CB 0.405 39.508 39.000 0.172 0.000 1.079 127 F HN 0.721 nan 8.300 nan 0.000 0.536 128 S N -2.045 113.700 115.700 0.076 0.000 2.627 128 S HA 0.355 4.825 4.470 0.000 0.000 0.268 128 S C -1.055 173.471 174.600 -0.122 0.000 1.130 128 S CA -1.326 56.840 58.200 -0.056 0.000 0.819 128 S CB 1.797 64.890 63.200 -0.177 0.000 1.100 128 S HN -0.093 nan 8.310 nan 0.000 0.465 132 F N 3.505 123.468 119.950 0.021 0.000 2.480 132 F HA 0.568 5.095 4.527 0.000 0.000 0.329 132 F C -1.555 174.236 175.800 -0.015 0.000 1.091 132 F CA -2.449 55.550 58.000 -0.001 0.000 0.972 132 F CB 1.589 40.581 39.000 -0.014 0.000 1.150 132 F HN 0.301 nan 8.300 nan 0.000 0.467 133 P HA 0.007 nan 4.420 nan 0.000 0.268 133 P C 0.015 177.291 177.300 -0.040 0.000 1.205 133 P CA -0.014 63.091 63.100 0.009 0.000 0.771 133 P CB 0.658 32.313 31.700 -0.074 0.000 0.858 134 H N 1.909 121.002 119.070 0.038 0.000 2.390 134 H HA -0.234 4.322 4.556 0.000 0.000 0.298 134 H C 1.680 176.995 175.328 -0.021 0.000 1.106 134 H CA 1.997 58.052 56.048 0.012 0.000 1.297 134 H CB -0.650 29.117 29.762 0.008 0.000 1.375 134 H HN 0.347 nan 8.280 nan 0.000 0.509 135 Q N 0.923 120.413 119.800 -0.516 0.000 2.096 135 Q HA -0.083 4.257 4.340 0.000 0.000 0.204 135 Q C 1.351 177.257 176.000 -0.158 0.000 0.982 135 Q CA 0.665 56.317 55.803 -0.253 0.000 0.850 135 Q CB -0.832 27.702 28.738 -0.340 0.000 0.901 135 Q HN 0.483 nan 8.270 nan 0.000 0.422 139 L N 1.933 123.081 121.223 -0.125 0.000 2.083 139 L HA -0.024 4.316 4.340 0.000 0.000 0.209 139 L C 1.804 178.578 176.870 -0.160 0.000 1.083 139 L CA 1.829 56.610 54.840 -0.098 0.000 0.752 139 L CB -0.506 41.517 42.059 -0.059 0.000 0.899 139 L HN 0.399 nan 8.230 nan 0.000 0.433 140 I N -0.234 120.200 120.570 -0.228 0.000 2.202 140 I HA -0.312 3.858 4.170 0.000 0.000 0.242 140 I C 2.540 178.478 176.117 -0.298 0.000 1.091 140 I CA 0.914 62.053 61.300 -0.268 0.000 1.368 140 I CB -0.278 37.516 38.000 -0.344 0.000 1.058 140 I HN 0.286 nan 8.210 nan 0.000 0.410 141 L N 0.595 121.559 121.223 -0.431 0.000 2.042 141 L HA -0.183 4.157 4.340 0.000 0.000 0.210 141 L C 2.368 179.089 176.870 -0.249 0.000 1.076 141 L CA 1.836 56.450 54.840 -0.377 0.000 0.749 141 L CB -0.579 41.223 42.059 -0.428 0.000 0.893 141 L HN -0.020 nan 8.230 nan 0.000 0.432 142 V N 0.060 119.841 119.914 -0.223 0.000 2.295 142 V HA -0.265 3.855 4.120 0.000 0.000 0.246 142 V C 2.749 178.722 176.094 -0.201 0.000 1.049 142 V CA 2.043 64.246 62.300 -0.162 0.000 1.024 142 V CB -0.796 30.974 31.823 -0.088 0.000 0.648 142 V HN 0.604 nan 8.190 nan 0.000 0.447 143 E N 0.076 120.036 120.200 -0.401 0.000 2.110 143 E HA -0.288 4.062 4.350 0.000 0.000 0.193 143 E C 2.222 178.716 176.600 -0.176 0.000 0.988 143 E CA 1.765 57.768 56.400 -0.661 0.000 0.804 143 E CB -0.086 29.085 29.700 -0.882 0.000 0.745 143 E HN 0.611 nan 8.360 nan 0.000 0.458 144 Q N 0.522 120.274 119.800 -0.079 0.000 2.124 144 Q HA -0.050 4.290 4.340 0.000 0.000 0.202 144 Q C 2.223 178.250 176.000 0.045 0.000 0.977 144 Q CA 1.400 57.233 55.803 0.050 0.000 0.850 144 Q CB -0.255 28.599 28.738 0.193 0.000 0.901 144 Q HN 0.401 nan 8.270 nan 0.000 0.429 145 I N -0.807 119.770 120.570 0.013 0.000 2.353 145 I HA -0.241 3.929 4.170 0.000 0.000 0.248 145 I C 1.936 178.175 176.117 0.204 0.000 1.119 145 I CA 1.037 62.398 61.300 0.102 0.000 1.417 145 I CB -0.351 37.687 38.000 0.064 0.000 1.078 145 I HN 0.284 nan 8.210 nan 0.000 0.421 146 Y N 1.993 122.274 120.300 -0.031 0.000 2.128 146 Y HA -0.372 4.179 4.550 0.000 0.000 0.284 146 Y C 2.845 178.646 175.900 -0.165 0.000 1.154 146 Y CA 1.888 59.924 58.100 -0.106 0.000 1.149 146 Y CB -0.085 38.317 38.460 -0.097 0.000 0.976 146 Y HN -0.003 nan 8.280 nan 0.000 0.505 147 R N 0.843 121.257 120.500 -0.143 0.000 2.073 147 R HA -0.171 4.169 4.340 0.000 0.000 0.234 147 R C 2.339 178.565 176.300 -0.123 0.000 1.134 147 R CA 1.630 57.654 56.100 -0.127 0.000 0.952 147 R CB -0.853 29.556 30.300 0.182 0.000 0.850 147 R HN 0.392 nan 8.270 nan 0.000 0.433 148 A N -0.022 122.768 122.820 -0.051 0.000 1.917 148 A HA -0.167 4.153 4.320 0.000 0.000 0.219 148 A C 2.065 179.525 177.584 -0.206 0.000 1.182 148 A CA 1.600 53.578 52.037 -0.099 0.000 0.633 148 A CB -0.836 18.117 19.000 -0.078 0.000 0.819 148 A HN 0.471 nan 8.150 nan 0.000 0.448 149 F N -0.393 119.395 119.950 -0.270 0.000 2.259 149 F HA -0.042 4.485 4.527 0.000 0.000 0.298 149 F C 2.591 178.125 175.800 -0.443 0.000 1.088 149 F CA 1.284 59.075 58.000 -0.349 0.000 1.358 149 F CB -0.085 38.609 39.000 -0.511 0.000 1.040 149 F HN 0.110 nan 8.300 nan 0.000 0.505 150 R N 0.028 120.276 120.500 -0.420 0.000 2.115 150 R HA -0.080 4.260 4.340 0.000 0.000 0.230 150 R C 2.152 178.378 176.300 -0.122 0.000 1.111 150 R CA 1.259 57.144 56.100 -0.359 0.000 0.976 150 R CB -0.575 29.367 30.300 -0.596 0.000 0.870 150 R HN 0.344 nan 8.270 nan 0.000 0.445 151 I N 1.398 121.908 120.570 -0.101 0.000 2.252 151 I HA -0.249 3.921 4.170 0.000 0.000 0.245 151 I C 1.648 177.738 176.117 -0.044 0.000 1.102 151 I CA 1.100 62.375 61.300 -0.042 0.000 1.385 151 I CB -0.260 37.715 38.000 -0.042 0.000 1.064 151 I HN 0.129 nan 8.210 nan 0.000 0.414 152 N N 0.686 119.339 118.700 -0.078 0.000 2.270 152 N HA -0.077 4.663 4.740 0.000 0.000 0.181 152 N C 1.497 177.011 175.510 0.006 0.000 1.016 152 N CA 0.831 53.845 53.050 -0.060 0.000 0.870 152 N CB -0.193 38.212 38.487 -0.137 0.000 0.979 152 N HN 0.166 nan 8.380 nan 0.000 0.431 153 R N 0.731 121.261 120.500 0.050 0.000 2.328 153 R HA 0.115 4.456 4.340 0.000 0.000 0.206 153 R C 0.507 176.854 176.300 0.078 0.000 0.990 153 R CA 0.017 56.185 56.100 0.114 0.000 1.085 153 R CB -0.960 29.489 30.300 0.248 0.000 0.998 153 R HN 0.236 nan 8.270 nan 0.000 0.484 154 G N 1.804 110.629 108.800 0.042 0.000 2.341 154 G HA2 -0.303 3.657 3.960 0.000 0.000 0.292 154 G HA3 -0.303 3.657 3.960 0.000 0.000 0.292 154 G C -0.374 174.556 174.900 0.049 0.000 1.021 154 G CA 0.363 45.485 45.100 0.037 0.000 0.905 154 G HN 0.421 nan 8.290 nan 0.000 0.508 155 E N 0.142 120.375 120.200 0.055 0.000 2.166 155 E HA 0.385 4.735 4.350 0.000 0.000 0.275 155 E C -2.474 174.173 176.600 0.078 0.000 0.941 155 E CA -2.133 54.308 56.400 0.069 0.000 0.784 155 E CB 1.558 31.310 29.700 0.086 0.000 1.115 155 E HN 0.104 nan 8.360 nan 0.000 0.399 156 P HA 0.033 nan 4.420 nan 0.000 0.267 156 P C -1.379 176.035 177.300 0.190 0.000 1.209 156 P CA 0.451 63.612 63.100 0.103 0.000 0.763 156 P CB 0.118 31.864 31.700 0.077 0.000 0.816 157 Y N 0.000 120.297 120.300 -0.005 0.000 2.660 157 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 157 Y CA 0.000 58.097 58.100 -0.004 0.000 1.940 157 Y CB 0.000 38.435 38.460 -0.042 0.000 1.050 157 Y HN 0.000 nan 8.280 nan 0.000 0.758