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 3dd9_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRHISPEELI ALHDANISRY XXXXXXXDPG RAEAIIGRVQ ARVAYEEITD DATA SEQUENCE LFEVSATYLV ATARGYIFND ANKRTALNSA LLFLRRNGVQ VFDSPELADL DATA SEQUENCE TVGAATGEIS VSSVADTLRR LYGSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.265 176.300 -0.059 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.042 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 R N 2.595 123.017 120.500 -0.130 0.000 2.221 2 R HA 0.430 4.768 4.340 -0.004 0.000 0.327 2 R C -1.003 175.253 176.300 -0.073 0.000 1.033 2 R CA 0.161 56.214 56.100 -0.079 0.000 0.887 2 R CB 0.488 30.728 30.300 -0.100 0.000 1.057 2 R HN 0.500 nan 8.270 nan 0.000 0.455 3 H N 3.942 123.112 119.070 0.168 0.000 2.488 3 H HA 0.253 4.809 4.556 -0.000 0.000 0.347 3 H C 0.341 175.767 175.328 0.164 0.000 1.174 3 H CA -0.609 55.578 56.048 0.232 0.000 1.307 3 H CB 1.053 30.897 29.762 0.137 0.000 1.517 3 H HN 0.372 nan 8.280 nan 0.000 0.554 4 I N 1.647 122.409 120.570 0.319 0.000 2.692 4 I HA -0.076 4.092 4.170 -0.004 0.000 0.284 4 I C 1.232 177.433 176.117 0.140 0.000 1.159 4 I CA 0.043 61.456 61.300 0.188 0.000 1.423 4 I CB 0.168 38.266 38.000 0.164 0.000 1.380 4 I HN 0.470 nan 8.210 nan 0.000 0.580 5 S N 6.079 121.836 115.700 0.094 0.000 2.654 5 S HA 0.475 4.942 4.470 -0.004 0.000 0.283 5 S C -1.893 172.737 174.600 0.050 0.000 1.180 5 S CA -1.210 57.029 58.200 0.065 0.000 1.021 5 S CB 1.595 64.826 63.200 0.053 0.000 1.018 5 S HN 0.381 nan 8.310 nan 0.000 0.532 6 P HA -0.152 nan 4.420 nan 0.000 0.216 6 P C 0.955 178.275 177.300 0.032 0.000 1.154 6 P CA 1.460 64.575 63.100 0.026 0.000 0.865 6 P CB -0.009 31.701 31.700 0.016 0.000 0.789 7 E N -0.238 119.982 120.200 0.033 0.000 2.077 7 E HA -0.190 4.158 4.350 -0.004 0.000 0.193 7 E C 1.887 178.512 176.600 0.042 0.000 0.989 7 E CA 1.254 57.675 56.400 0.035 0.000 0.800 7 E CB -0.833 28.885 29.700 0.030 0.000 0.746 7 E HN 0.462 nan 8.360 nan 0.000 0.452 8 E N -0.104 120.123 120.200 0.045 0.000 2.204 8 E HA -0.132 4.216 4.350 -0.004 0.000 0.194 8 E C 1.790 178.426 176.600 0.060 0.000 0.989 8 E CA 0.436 56.866 56.400 0.050 0.000 0.824 8 E CB -0.016 29.716 29.700 0.052 0.000 0.756 8 E HN 0.096 nan 8.360 nan 0.000 0.477 9 L N 0.816 122.074 121.223 0.058 0.000 2.068 9 L HA -0.041 4.297 4.340 -0.004 0.000 0.204 9 L C 1.968 178.888 176.870 0.082 0.000 1.076 9 L CA 1.329 56.207 54.840 0.063 0.000 0.753 9 L CB -0.225 41.859 42.059 0.042 0.000 0.910 9 L HN 0.061 nan 8.230 nan 0.000 0.439 10 I N -0.091 120.522 120.570 0.071 0.000 2.208 10 I HA -0.334 3.834 4.170 -0.004 0.000 0.245 10 I C 2.581 178.769 176.117 0.119 0.000 1.097 10 I CA 1.418 62.778 61.300 0.100 0.000 1.363 10 I CB -0.685 37.356 38.000 0.069 0.000 1.051 10 I HN 0.336 nan 8.210 nan 0.000 0.413 11 A N 0.657 123.526 122.820 0.082 0.000 1.933 11 A HA -0.135 4.183 4.320 -0.004 0.000 0.218 11 A C 2.306 179.935 177.584 0.075 0.000 1.175 11 A CA 1.344 53.422 52.037 0.067 0.000 0.628 11 A CB -0.824 18.205 19.000 0.048 0.000 0.814 11 A HN 0.394 nan 8.150 nan 0.000 0.444 12 L N -1.480 119.797 121.223 0.090 0.000 2.083 12 L HA -0.213 4.125 4.340 -0.004 0.000 0.209 12 L C 2.711 179.660 176.870 0.131 0.000 1.083 12 L CA 1.698 56.597 54.840 0.098 0.000 0.752 12 L CB -0.684 41.433 42.059 0.098 0.000 0.899 12 L HN 0.628 nan 8.230 nan 0.000 0.433 13 H N 0.172 119.272 119.070 0.049 0.000 2.333 13 H HA -0.157 4.399 4.556 -0.001 0.000 0.302 13 H C 1.652 177.014 175.328 0.057 0.000 1.075 13 H CA 1.768 57.848 56.048 0.054 0.000 1.348 13 H CB 0.328 30.117 29.762 0.045 0.000 1.393 13 H HN 0.296 nan 8.280 nan 0.000 0.509 14 D N 0.689 121.089 120.400 0.000 0.000 2.097 14 D HA -0.109 4.529 4.640 -0.004 0.000 0.195 14 D C 2.270 178.542 176.300 -0.046 0.000 0.989 14 D CA 1.288 55.258 54.000 -0.050 0.000 0.827 14 D CB -0.549 40.263 40.800 0.021 0.000 0.966 14 D HN 0.463 nan 8.370 nan 0.000 0.456 15 A N 1.068 123.884 122.820 -0.006 0.000 1.883 15 A HA -0.217 4.101 4.320 -0.004 0.000 0.217 15 A C 1.993 179.573 177.584 -0.006 0.000 1.186 15 A CA 1.546 53.580 52.037 -0.005 0.000 0.624 15 A CB -0.511 18.497 19.000 0.013 0.000 0.822 15 A HN 0.136 nan 8.150 nan 0.000 0.444 16 N N -0.547 118.166 118.700 0.022 0.000 2.244 16 N HA -0.077 4.661 4.740 -0.004 0.000 0.183 16 N C 1.464 177.033 175.510 0.099 0.000 1.016 16 N CA 1.125 54.239 53.050 0.107 0.000 0.866 16 N CB -0.340 38.238 38.487 0.151 0.000 0.980 16 N HN 0.412 nan 8.380 nan 0.000 0.430 17 I N 0.809 121.337 120.570 -0.069 0.000 2.439 17 I HA -0.102 4.066 4.170 -0.004 0.000 0.251 17 I C 1.938 178.040 176.117 -0.024 0.000 1.139 17 I CA 0.948 62.195 61.300 -0.088 0.000 1.438 17 I CB -0.150 37.697 38.000 -0.255 0.000 1.085 17 I HN -0.035 nan 8.210 nan 0.000 0.427 18 S N -0.300 115.378 115.700 -0.037 0.000 2.395 18 S HA -0.092 4.376 4.470 -0.004 0.000 0.225 18 S C 2.040 176.607 174.600 -0.056 0.000 1.027 18 S CA 0.671 58.849 58.200 -0.035 0.000 0.965 18 S CB -0.194 62.986 63.200 -0.035 0.000 0.812 18 S HN 0.328 nan 8.310 nan 0.000 0.482 19 R N 0.353 120.795 120.500 -0.097 0.000 2.127 19 R HA -0.090 4.247 4.340 -0.004 0.000 0.228 19 R C 0.333 176.445 176.300 -0.313 0.000 1.125 19 R CA 1.377 57.333 56.100 -0.239 0.000 0.904 19 R CB -0.471 29.552 30.300 -0.461 0.000 0.831 19 R HN 0.375 nan 8.270 nan 0.000 0.431 29 P HA 0.557 nan 4.420 nan 0.000 0.362 29 P C 0.657 177.971 177.300 0.024 0.000 1.654 29 P CA 1.398 64.516 63.100 0.030 0.000 1.538 29 P CB 0.894 32.616 31.700 0.037 0.000 1.859 30 G N 1.055 109.862 108.800 0.011 0.000 2.846 30 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.225 30 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.225 30 G C 1.232 176.118 174.900 -0.023 0.000 1.285 30 G CA 0.374 45.472 45.100 -0.002 0.000 1.055 30 G HN 0.386 nan 8.290 nan 0.000 0.579 31 R N -0.168 120.298 120.500 -0.056 0.000 2.091 31 R HA 0.424 4.762 4.340 -0.004 0.000 0.238 31 R C 3.228 179.473 176.300 -0.092 0.000 1.136 31 R CA 3.328 59.353 56.100 -0.125 0.000 0.959 31 R CB -1.510 28.632 30.300 -0.263 0.000 0.856 31 R HN 2.250 nan 8.270 nan 0.000 0.437 32 A N 0.489 123.300 122.820 -0.015 0.000 1.930 32 A HA -0.140 4.178 4.320 -0.004 0.000 0.217 32 A C 2.198 179.817 177.584 0.058 0.000 1.175 32 A CA 1.577 53.664 52.037 0.082 0.000 0.627 32 A CB -0.363 18.732 19.000 0.158 0.000 0.815 32 A HN 0.713 nan 8.150 nan 0.000 0.443 33 E N -0.179 120.041 120.200 0.033 0.000 2.077 33 E HA -0.155 4.193 4.350 -0.004 0.000 0.193 33 E C 2.136 178.745 176.600 0.014 0.000 0.989 33 E CA 1.040 57.455 56.400 0.025 0.000 0.800 33 E CB -0.195 29.515 29.700 0.017 0.000 0.746 33 E HN 0.564 nan 8.360 nan 0.000 0.452 34 A N 0.624 123.443 122.820 -0.001 0.000 1.929 34 A HA -0.092 4.226 4.320 -0.004 0.000 0.216 34 A C 2.074 179.652 177.584 -0.010 0.000 1.176 34 A CA 0.793 52.824 52.037 -0.009 0.000 0.628 34 A CB -0.405 18.581 19.000 -0.022 0.000 0.816 34 A HN 0.244 nan 8.150 nan 0.000 0.444 35 I N -0.435 120.132 120.570 -0.004 0.000 2.113 35 I HA -0.239 3.929 4.170 -0.004 0.000 0.238 35 I C 2.136 178.249 176.117 -0.007 0.000 1.070 35 I CA 1.054 62.358 61.300 0.007 0.000 1.332 35 I CB -0.316 37.719 38.000 0.059 0.000 1.044 35 I HN 0.197 nan 8.210 nan 0.000 0.402 36 I N 1.176 121.761 120.570 0.026 0.000 2.208 36 I HA -0.198 3.969 4.170 -0.004 0.000 0.245 36 I C 2.614 178.715 176.117 -0.027 0.000 1.097 36 I CA 1.626 62.936 61.300 0.017 0.000 1.363 36 I CB -1.780 36.265 38.000 0.075 0.000 1.051 36 I HN 0.217 nan 8.210 nan 0.000 0.413 37 G N -0.035 108.758 108.800 -0.012 0.000 2.446 37 G HA2 -0.290 3.668 3.960 -0.004 0.000 0.217 37 G HA3 -0.290 3.668 3.960 -0.004 0.000 0.217 37 G C 1.915 176.796 174.900 -0.032 0.000 1.168 37 G CA 0.731 45.820 45.100 -0.019 0.000 0.771 37 G HN 0.277 nan 8.290 nan 0.000 0.551 38 R N -0.004 120.477 120.500 -0.031 0.000 2.091 38 R HA -0.078 4.260 4.340 -0.004 0.000 0.238 38 R C 2.629 178.884 176.300 -0.076 0.000 1.136 38 R CA 1.753 57.833 56.100 -0.033 0.000 0.959 38 R CB -0.477 29.806 30.300 -0.029 0.000 0.856 38 R HN 0.304 nan 8.270 nan 0.000 0.437 39 V N 0.962 120.791 119.914 -0.142 0.000 2.270 39 V HA -0.235 3.883 4.120 -0.004 0.000 0.245 39 V C 2.408 178.373 176.094 -0.214 0.000 1.043 39 V CA 1.803 63.943 62.300 -0.268 0.000 1.014 39 V CB -0.513 30.959 31.823 -0.584 0.000 0.645 39 V HN 0.423 nan 8.190 nan 0.000 0.447 40 Q N -0.501 119.204 119.800 -0.158 0.000 2.181 40 Q HA -0.195 4.142 4.340 -0.004 0.000 0.205 40 Q C 2.365 178.280 176.000 -0.142 0.000 0.980 40 Q CA 1.716 57.449 55.803 -0.116 0.000 0.862 40 Q CB -0.354 28.341 28.738 -0.071 0.000 0.905 40 Q HN 0.699 nan 8.270 nan 0.000 0.429 41 A N 1.138 123.887 122.820 -0.119 0.000 1.858 41 A HA -0.223 4.095 4.320 -0.004 0.000 0.216 41 A C 2.008 179.548 177.584 -0.072 0.000 1.190 41 A CA 1.541 53.500 52.037 -0.131 0.000 0.617 41 A CB -0.560 18.460 19.000 0.034 0.000 0.827 41 A HN 0.240 nan 8.150 nan 0.000 0.443 42 R N -0.471 120.023 120.500 -0.010 0.000 2.091 42 R HA -0.105 4.233 4.340 -0.004 0.000 0.238 42 R C 1.945 178.239 176.300 -0.009 0.000 1.136 42 R CA 1.726 57.840 56.100 0.024 0.000 0.959 42 R CB -0.392 29.905 30.300 -0.004 0.000 0.856 42 R HN 0.318 nan 8.270 nan 0.000 0.437 43 V N 0.812 120.689 119.914 -0.062 0.000 2.343 43 V HA -0.220 3.898 4.120 -0.004 0.000 0.247 43 V C 2.418 178.476 176.094 -0.059 0.000 1.051 43 V CA 1.902 64.171 62.300 -0.050 0.000 1.036 43 V CB -0.534 31.257 31.823 -0.054 0.000 0.654 43 V HN 0.538 nan 8.190 nan 0.000 0.451 44 A N -0.973 121.766 122.820 -0.136 0.000 1.841 44 A HA -0.175 4.143 4.320 -0.004 0.000 0.214 44 A C 2.079 179.608 177.584 -0.092 0.000 1.195 44 A CA 1.692 53.618 52.037 -0.185 0.000 0.611 44 A CB -0.767 18.006 19.000 -0.379 0.000 0.835 44 A HN 0.510 nan 8.150 nan 0.000 0.443 45 Y N 0.347 120.642 120.300 -0.009 0.000 2.242 45 Y HA -0.043 4.505 4.550 -0.004 0.000 0.291 45 Y C 1.987 177.884 175.900 -0.005 0.000 1.137 45 Y CA 1.256 59.351 58.100 -0.007 0.000 1.181 45 Y CB -0.021 38.433 38.460 -0.010 0.000 0.989 45 Y HN 0.315 nan 8.280 nan 0.000 0.527 46 E N 0.020 120.305 120.200 0.141 0.000 2.463 46 E HA 0.011 4.359 4.350 -0.004 0.000 0.193 46 E C -0.318 176.313 176.600 0.052 0.000 1.041 46 E CA 0.074 56.523 56.400 0.083 0.000 0.879 46 E CB -0.055 29.683 29.700 0.063 0.000 0.997 46 E HN 0.418 nan 8.360 nan 0.000 0.478 47 E N 0.548 120.775 120.200 0.045 0.000 2.246 47 E HA -0.196 4.152 4.350 -0.004 0.000 0.211 47 E C -0.721 175.892 176.600 0.023 0.000 1.278 47 E CA 0.126 56.543 56.400 0.028 0.000 0.694 47 E CB -1.309 28.410 29.700 0.032 0.000 1.166 47 E HN 0.296 nan 8.360 nan 0.000 0.370 48 I N 0.764 121.344 120.570 0.017 0.000 2.301 48 I HA 0.083 4.251 4.170 -0.004 0.000 0.292 48 I C 1.551 177.678 176.117 0.017 0.000 1.046 48 I CA 0.198 61.510 61.300 0.020 0.000 1.282 48 I CB 1.188 39.200 38.000 0.020 0.000 1.409 48 I HN 0.195 nan 8.210 nan 0.000 0.484 49 T N 2.678 117.245 114.554 0.022 0.000 2.978 49 T HA 0.032 4.380 4.350 -0.004 0.000 0.248 49 T C 0.500 175.210 174.700 0.017 0.000 1.018 49 T CA -0.101 62.009 62.100 0.016 0.000 1.026 49 T CB 0.126 69.004 68.868 0.017 0.000 1.032 49 T HN 0.678 nan 8.240 nan 0.000 0.485 50 D N 1.335 121.755 120.400 0.034 0.000 2.175 50 D HA 0.173 4.810 4.640 -0.004 0.000 0.248 50 D C 1.327 177.631 176.300 0.005 0.000 1.047 50 D CA -0.588 53.435 54.000 0.039 0.000 0.883 50 D CB 1.520 42.378 40.800 0.096 0.000 1.180 50 D HN 0.230 nan 8.370 nan 0.000 0.438 51 L N 1.055 122.214 121.223 -0.107 0.000 2.042 51 L HA -0.215 4.123 4.340 -0.004 0.000 0.210 51 L C 2.192 178.891 176.870 -0.284 0.000 1.076 51 L CA 1.295 55.972 54.840 -0.272 0.000 0.749 51 L CB -0.457 41.298 42.059 -0.507 0.000 0.893 51 L HN 0.399 nan 8.230 nan 0.000 0.432 52 F N -0.477 119.491 119.950 0.029 0.000 2.206 52 F HA -0.176 4.349 4.527 -0.004 0.000 0.298 52 F C 2.847 178.673 175.800 0.042 0.000 1.090 52 F CA 1.196 59.214 58.000 0.031 0.000 1.323 52 F CB -0.923 38.090 39.000 0.021 0.000 1.028 52 F HN -0.070 nan 8.300 nan 0.000 0.492 53 E N 0.173 120.485 120.200 0.187 0.000 2.106 53 E HA -0.108 4.240 4.350 -0.004 0.000 0.192 53 E C 2.285 178.944 176.600 0.099 0.000 0.984 53 E CA 1.092 57.566 56.400 0.123 0.000 0.806 53 E CB -0.660 29.097 29.700 0.094 0.000 0.750 53 E HN 0.267 nan 8.360 nan 0.000 0.458 54 V N 0.353 120.319 119.914 0.087 0.000 2.379 54 V HA -0.143 3.975 4.120 -0.004 0.000 0.245 54 V C 2.619 178.848 176.094 0.225 0.000 1.044 54 V CA 1.960 64.332 62.300 0.118 0.000 1.036 54 V CB -0.777 31.112 31.823 0.111 0.000 0.664 54 V HN 0.454 nan 8.190 nan 0.000 0.453 55 S N 0.298 116.092 115.700 0.157 0.000 2.370 55 S HA -0.237 4.231 4.470 -0.004 0.000 0.226 55 S C 2.129 176.846 174.600 0.194 0.000 1.033 55 S CA 1.820 60.115 58.200 0.160 0.000 1.011 55 S CB -0.367 62.873 63.200 0.065 0.000 0.852 55 S HN 0.622 nan 8.310 nan 0.000 0.457 56 A N 0.260 123.174 122.820 0.157 0.000 1.972 56 A HA -0.039 4.279 4.320 -0.004 0.000 0.219 56 A C 2.316 179.965 177.584 0.109 0.000 1.169 56 A CA 2.104 54.217 52.037 0.126 0.000 0.635 56 A CB -1.347 17.719 19.000 0.110 0.000 0.810 56 A HN 0.611 nan 8.150 nan 0.000 0.446 57 T N -1.254 113.357 114.554 0.095 0.000 2.821 57 T HA -0.143 4.205 4.350 -0.004 0.000 0.267 57 T C 1.685 176.377 174.700 -0.013 0.000 1.046 57 T CA 1.658 63.766 62.100 0.015 0.000 1.139 57 T CB -0.451 68.385 68.868 -0.053 0.000 0.871 57 T HN 0.557 nan 8.240 nan 0.000 0.454 58 Y N 0.793 121.109 120.300 0.027 0.000 2.181 58 Y HA -0.003 4.545 4.550 -0.004 0.000 0.288 58 Y C 2.230 178.151 175.900 0.035 0.000 1.146 58 Y CA 0.680 58.796 58.100 0.028 0.000 1.164 58 Y CB -0.441 38.027 38.460 0.014 0.000 0.982 58 Y HN 0.110 nan 8.280 nan 0.000 0.515 59 L N -1.030 120.310 121.223 0.195 0.000 2.056 59 L HA -0.151 4.187 4.340 -0.004 0.000 0.207 59 L C 2.127 179.055 176.870 0.096 0.000 1.078 59 L CA 1.126 56.041 54.840 0.123 0.000 0.749 59 L CB -0.509 41.606 42.059 0.094 0.000 0.901 59 L HN -0.006 nan 8.230 nan 0.000 0.433 60 V N 0.073 120.038 119.914 0.084 0.000 2.261 60 V HA -0.285 3.833 4.120 -0.004 0.000 0.246 60 V C 2.776 178.914 176.094 0.073 0.000 1.047 60 V CA 1.736 64.079 62.300 0.073 0.000 1.015 60 V CB -1.303 30.555 31.823 0.059 0.000 0.642 60 V HN 0.589 nan 8.190 nan 0.000 0.446 61 A N -0.320 122.532 122.820 0.052 0.000 1.933 61 A HA -0.208 4.110 4.320 -0.004 0.000 0.218 61 A C 2.374 180.013 177.584 0.092 0.000 1.175 61 A CA 2.500 54.563 52.037 0.043 0.000 0.628 61 A CB -0.869 18.120 19.000 -0.019 0.000 0.814 61 A HN 0.521 nan 8.150 nan 0.000 0.444 62 T N -0.106 114.528 114.554 0.134 0.000 2.896 62 T HA 0.153 4.501 4.350 -0.004 0.000 0.263 62 T C 2.227 177.056 174.700 0.214 0.000 1.050 62 T CA 1.131 63.366 62.100 0.224 0.000 1.140 62 T CB -0.307 68.685 68.868 0.206 0.000 0.877 62 T HN 0.558 nan 8.240 nan 0.000 0.457 63 A N 2.026 124.915 122.820 0.114 0.000 1.877 63 A HA -0.095 4.223 4.320 -0.004 0.000 0.216 63 A C 2.369 179.956 177.584 0.004 0.000 1.186 63 A CA 1.359 53.422 52.037 0.044 0.000 0.620 63 A CB -0.491 18.522 19.000 0.021 0.000 0.822 63 A HN 0.362 nan 8.150 nan 0.000 0.443 64 R N -1.020 119.531 120.500 0.085 0.000 2.096 64 R HA -0.102 4.236 4.340 -0.004 0.000 0.235 64 R C 2.237 178.617 176.300 0.133 0.000 1.127 64 R CA 1.252 57.463 56.100 0.185 0.000 0.968 64 R CB -0.458 29.964 30.300 0.203 0.000 0.861 64 R HN 0.538 nan 8.270 nan 0.000 0.440 65 G N -1.395 107.438 108.800 0.054 0.000 2.603 65 G HA2 -0.164 3.794 3.960 -0.004 0.000 0.214 65 G HA3 -0.164 3.794 3.960 -0.004 0.000 0.214 65 G C 0.818 175.600 174.900 -0.197 0.000 1.140 65 G CA 0.184 45.239 45.100 -0.074 0.000 0.800 65 G HN 0.245 nan 8.290 nan 0.000 0.533 66 Y N 0.022 120.300 120.300 -0.037 0.000 2.396 66 Y HA 0.327 4.875 4.550 -0.004 0.000 0.292 66 Y C 2.566 178.395 175.900 -0.118 0.000 1.128 66 Y CA 0.134 58.200 58.100 -0.058 0.000 1.194 66 Y CB 0.136 38.568 38.460 -0.047 0.000 1.124 66 Y HN 0.056 nan 8.280 nan 0.000 0.543 67 I N -1.006 119.512 120.570 -0.087 0.000 2.233 67 I HA -0.232 3.935 4.170 -0.004 0.000 0.243 67 I C 0.199 176.083 176.117 -0.388 0.000 1.093 67 I CA 1.056 62.166 61.300 -0.317 0.000 1.380 67 I CB -0.251 37.416 38.000 -0.556 0.000 1.067 67 I HN 0.003 nan 8.210 nan 0.000 0.413 68 F N 2.832 122.791 119.950 0.015 0.000 2.669 68 F HA 0.113 4.637 4.527 -0.005 0.000 0.353 68 F C 0.782 176.553 175.800 -0.049 0.000 1.192 68 F CA -1.198 56.793 58.000 -0.014 0.000 1.317 68 F CB -1.707 37.283 39.000 -0.016 0.000 1.652 68 F HN 0.196 nan 8.300 nan 0.000 0.608 69 N N -1.095 117.626 118.700 0.036 0.000 2.322 69 N HA 0.021 4.758 4.740 -0.004 0.000 0.270 69 N C 0.901 176.345 175.510 -0.109 0.000 1.286 69 N CA -0.327 52.695 53.050 -0.047 0.000 0.948 69 N CB 0.468 38.924 38.487 -0.052 0.000 1.164 69 N HN 0.096 nan 8.380 nan 0.000 0.551 70 D N -0.969 119.271 120.400 -0.267 0.000 2.117 70 D HA -0.147 4.490 4.640 -0.004 0.000 0.197 70 D C 1.711 177.649 176.300 -0.605 0.000 0.987 70 D CA 1.812 55.487 54.000 -0.541 0.000 0.829 70 D CB -0.425 39.798 40.800 -0.961 0.000 0.961 70 D HN 0.675 nan 8.370 nan 0.000 0.460 71 A N 1.285 123.828 122.820 -0.462 0.000 1.930 71 A HA -0.181 4.137 4.320 -0.004 0.000 0.217 71 A C 2.000 179.584 177.584 -0.000 0.000 1.175 71 A CA 1.285 53.234 52.037 -0.147 0.000 0.627 71 A CB -0.535 18.461 19.000 -0.006 0.000 0.815 71 A HN 0.181 nan 8.150 nan 0.000 0.443 72 N N 0.210 118.924 118.700 0.023 0.000 2.106 72 N HA -0.166 4.571 4.740 -0.004 0.000 0.188 72 N C 1.611 177.177 175.510 0.093 0.000 1.029 72 N CA 1.730 54.846 53.050 0.110 0.000 0.848 72 N CB -0.224 38.351 38.487 0.148 0.000 1.007 72 N HN 0.534 nan 8.380 nan 0.000 0.423 73 K N 0.205 120.632 120.400 0.044 0.000 2.103 73 K HA -0.123 4.195 4.320 -0.004 0.000 0.207 73 K C 2.541 179.154 176.600 0.022 0.000 1.048 73 K CA 1.937 58.237 56.287 0.022 0.000 0.930 73 K CB -0.193 32.298 32.500 -0.014 0.000 0.716 73 K HN 0.243 nan 8.250 nan 0.000 0.444 74 R N 0.998 121.510 120.500 0.021 0.000 2.119 74 R HA -0.018 4.320 4.340 -0.004 0.000 0.222 74 R C 2.231 178.584 176.300 0.088 0.000 1.088 74 R CA 1.729 57.869 56.100 0.067 0.000 0.984 74 R CB -1.574 28.802 30.300 0.128 0.000 0.884 74 R HN 0.217 nan 8.270 nan 0.000 0.447 75 T N 0.595 115.211 114.554 0.103 0.000 2.708 75 T HA -0.022 4.326 4.350 -0.004 0.000 0.266 75 T C 2.441 177.194 174.700 0.088 0.000 1.037 75 T CA 1.552 63.725 62.100 0.121 0.000 1.146 75 T CB -0.492 68.492 68.868 0.192 0.000 0.865 75 T HN 0.637 nan 8.240 nan 0.000 0.435 76 A N 1.355 124.219 122.820 0.073 0.000 1.883 76 A HA -0.043 4.275 4.320 -0.004 0.000 0.217 76 A C 2.257 179.861 177.584 0.034 0.000 1.186 76 A CA 1.399 53.462 52.037 0.043 0.000 0.624 76 A CB -0.871 18.144 19.000 0.025 0.000 0.822 76 A HN 0.385 nan 8.150 nan 0.000 0.444 77 L N 0.524 121.768 121.223 0.034 0.000 1.994 77 L HA -0.160 4.178 4.340 -0.004 0.000 0.208 77 L C 1.848 178.743 176.870 0.041 0.000 1.071 77 L CA 2.310 57.170 54.840 0.033 0.000 0.745 77 L CB -0.983 41.096 42.059 0.033 0.000 0.892 77 L HN 0.346 nan 8.230 nan 0.000 0.431 78 N N -0.294 118.436 118.700 0.051 0.000 2.192 78 N HA -0.189 4.549 4.740 -0.004 0.000 0.188 78 N C 2.014 177.558 175.510 0.056 0.000 1.013 78 N CA 1.581 54.662 53.050 0.051 0.000 0.863 78 N CB -0.468 38.056 38.487 0.062 0.000 0.990 78 N HN 0.659 nan 8.380 nan 0.000 0.430 79 S N -0.080 115.656 115.700 0.061 0.000 2.406 79 S HA 0.117 4.585 4.470 -0.004 0.000 0.228 79 S C 2.095 176.751 174.600 0.093 0.000 1.020 79 S CA 0.771 59.014 58.200 0.072 0.000 0.965 79 S CB -0.203 63.032 63.200 0.058 0.000 0.798 79 S HN 0.313 nan 8.310 nan 0.000 0.488 80 A N 1.867 124.729 122.820 0.070 0.000 1.873 80 A HA 0.139 4.457 4.320 -0.004 0.000 0.215 80 A C 2.201 179.854 177.584 0.114 0.000 1.186 80 A CA 1.419 53.509 52.037 0.089 0.000 0.616 80 A CB -0.857 18.174 19.000 0.051 0.000 0.823 80 A HN 0.463 nan 8.150 nan 0.000 0.442 81 L N -0.427 120.825 121.223 0.048 0.000 2.056 81 L HA -0.095 4.243 4.340 -0.004 0.000 0.207 81 L C 2.405 179.263 176.870 -0.020 0.000 1.078 81 L CA 1.168 55.994 54.840 -0.024 0.000 0.749 81 L CB -0.856 41.173 42.059 -0.051 0.000 0.901 81 L HN 0.401 nan 8.230 nan 0.000 0.433 82 L N -1.258 119.981 121.223 0.028 0.000 2.012 82 L HA -0.281 4.057 4.340 -0.004 0.000 0.210 82 L C 2.550 179.440 176.870 0.034 0.000 1.073 82 L CA 1.998 56.854 54.840 0.026 0.000 0.748 82 L CB -0.759 41.332 42.059 0.054 0.000 0.891 82 L HN 0.311 nan 8.230 nan 0.000 0.431 83 F N 0.544 120.474 119.950 -0.034 0.000 2.120 83 F HA -0.274 4.251 4.527 -0.003 0.000 0.300 83 F C 2.238 177.999 175.800 -0.066 0.000 1.095 83 F CA 1.701 59.675 58.000 -0.044 0.000 1.249 83 F CB -0.262 38.719 39.000 -0.032 0.000 0.995 83 F HN 0.028 nan 8.300 nan 0.000 0.480 84 L N -0.279 120.841 121.223 -0.172 0.000 2.044 84 L HA -0.154 4.184 4.340 -0.004 0.000 0.205 84 L C 2.733 179.445 176.870 -0.263 0.000 1.075 84 L CA 1.230 55.913 54.840 -0.263 0.000 0.747 84 L CB -0.743 41.248 42.059 -0.113 0.000 0.903 84 L HN -0.003 nan 8.230 nan 0.000 0.435 85 R N -0.050 120.336 120.500 -0.190 0.000 2.136 85 R HA -0.209 4.129 4.340 -0.004 0.000 0.242 85 R C 2.384 178.585 176.300 -0.165 0.000 1.131 85 R CA 1.677 57.686 56.100 -0.152 0.000 0.937 85 R CB -0.342 29.895 30.300 -0.105 0.000 0.863 85 R HN 0.275 nan 8.270 nan 0.000 0.435 86 R N 0.270 120.657 120.500 -0.189 0.000 2.249 86 R HA -0.097 4.241 4.340 -0.004 0.000 0.230 86 R C 0.661 176.811 176.300 -0.249 0.000 1.121 86 R CA 1.113 57.099 56.100 -0.189 0.000 0.997 86 R CB -0.431 29.767 30.300 -0.170 0.000 0.867 86 R HN 0.390 nan 8.270 nan 0.000 0.465 87 N N -0.930 117.563 118.700 -0.344 0.000 2.273 87 N HA 0.132 4.870 4.740 -0.004 0.000 0.231 87 N C 0.329 175.719 175.510 -0.200 0.000 1.134 87 N CA 0.475 53.333 53.050 -0.320 0.000 0.856 87 N CB 1.404 39.582 38.487 -0.514 0.000 1.068 87 N HN 0.239 nan 8.380 nan 0.000 0.510 88 G N -0.214 108.491 108.800 -0.158 0.000 2.136 88 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.242 88 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.242 88 G C -0.107 174.742 174.900 -0.085 0.000 0.989 88 G CA -0.030 45.009 45.100 -0.102 0.000 0.682 88 G HN 0.187 nan 8.290 nan 0.000 0.522 89 V N 0.507 120.354 119.914 -0.111 0.000 2.509 89 V HA 0.459 4.577 4.120 -0.004 0.000 0.284 89 V C 0.755 176.792 176.094 -0.095 0.000 1.047 89 V CA -0.378 61.872 62.300 -0.083 0.000 0.952 89 V CB 1.761 33.529 31.823 -0.091 0.000 0.988 89 V HN 0.435 nan 8.190 nan 0.000 0.469 90 Q N 2.712 122.489 119.800 -0.037 0.000 2.288 90 Q HA 0.519 4.857 4.340 -0.004 0.000 0.258 90 Q C -0.565 175.374 176.000 -0.103 0.000 0.957 90 Q CA -0.227 55.568 55.803 -0.013 0.000 0.919 90 Q CB 1.506 30.293 28.738 0.083 0.000 1.185 90 Q HN 0.786 nan 8.270 nan 0.000 0.408 91 V N 1.002 120.791 119.914 -0.208 0.000 2.960 91 V HA 0.896 5.014 4.120 -0.004 0.000 0.315 91 V C -0.902 175.120 176.094 -0.121 0.000 1.087 91 V CA -0.889 61.054 62.300 -0.595 0.000 0.982 91 V CB 1.470 32.842 31.823 -0.752 0.000 1.039 91 V HN 0.711 nan 8.190 nan 0.000 0.437 92 F N -0.657 119.267 119.950 -0.044 0.000 2.686 92 F HA 0.766 5.291 4.527 -0.003 0.000 0.311 92 F C -0.813 175.079 175.800 0.153 0.000 1.128 92 F CA -1.113 56.937 58.000 0.082 0.000 0.946 92 F CB 0.978 40.047 39.000 0.114 0.000 1.336 92 F HN 0.601 nan 8.300 nan 0.000 0.457 93 D N 1.109 121.679 120.400 0.282 0.000 2.389 93 D HA 0.419 5.057 4.640 -0.004 0.000 0.247 93 D C -0.852 175.602 176.300 0.257 0.000 1.128 93 D CA 0.633 54.746 54.000 0.188 0.000 0.884 93 D CB 1.433 42.315 40.800 0.135 0.000 1.194 93 D HN 0.771 nan 8.370 nan 0.000 0.441 94 S N 2.976 118.768 115.700 0.153 0.000 2.547 94 S HA 0.475 4.943 4.470 -0.004 0.000 0.281 94 S C -2.071 172.571 174.600 0.069 0.000 1.118 94 S CA -1.329 56.952 58.200 0.135 0.000 0.947 94 S CB 1.817 65.060 63.200 0.073 0.000 1.053 94 S HN 0.311 nan 8.310 nan 0.000 0.482 95 P HA -0.078 nan 4.420 nan 0.000 0.221 95 P C 0.872 178.183 177.300 0.018 0.000 1.145 95 P CA 0.921 64.044 63.100 0.038 0.000 0.795 95 P CB 0.199 31.920 31.700 0.035 0.000 0.775 96 E N -0.246 119.958 120.200 0.006 0.000 2.204 96 E HA -0.099 4.248 4.350 -0.004 0.000 0.195 96 E C 2.045 178.636 176.600 -0.015 0.000 0.990 96 E CA 0.593 56.985 56.400 -0.013 0.000 0.821 96 E CB -0.530 29.149 29.700 -0.034 0.000 0.750 96 E HN 0.234 nan 8.360 nan 0.000 0.477 97 L N -0.237 120.983 121.223 -0.005 0.000 2.141 97 L HA -0.133 4.205 4.340 -0.004 0.000 0.209 97 L C 2.487 179.356 176.870 -0.002 0.000 1.094 97 L CA 0.786 55.626 54.840 -0.001 0.000 0.763 97 L CB -0.470 41.602 42.059 0.022 0.000 0.908 97 L HN 0.185 nan 8.230 nan 0.000 0.437 98 A N 0.154 122.975 122.820 0.003 0.000 1.858 98 A HA -0.226 4.092 4.320 -0.004 0.000 0.216 98 A C 1.925 179.499 177.584 -0.017 0.000 1.190 98 A CA 1.991 54.027 52.037 -0.002 0.000 0.617 98 A CB -0.499 18.505 19.000 0.006 0.000 0.827 98 A HN 0.314 nan 8.150 nan 0.000 0.443 99 D N -0.725 119.665 120.400 -0.018 0.000 2.264 99 D HA -0.067 4.571 4.640 -0.004 0.000 0.208 99 D C 1.724 178.001 176.300 -0.039 0.000 0.966 99 D CA 0.694 54.678 54.000 -0.027 0.000 0.864 99 D CB -0.178 40.609 40.800 -0.022 0.000 0.933 99 D HN 0.331 nan 8.370 nan 0.000 0.499 100 L N 0.477 121.678 121.223 -0.036 0.000 2.093 100 L HA -0.081 4.257 4.340 -0.004 0.000 0.208 100 L C 2.037 178.871 176.870 -0.060 0.000 1.085 100 L CA 1.545 56.358 54.840 -0.044 0.000 0.755 100 L CB -0.623 41.414 42.059 -0.036 0.000 0.904 100 L HN -0.092 nan 8.230 nan 0.000 0.435 101 T N -0.914 113.605 114.554 -0.059 0.000 2.770 101 T HA -0.127 4.221 4.350 -0.004 0.000 0.263 101 T C 1.944 176.557 174.700 -0.145 0.000 1.039 101 T CA 1.733 63.784 62.100 -0.081 0.000 1.142 101 T CB -0.505 68.332 68.868 -0.051 0.000 0.868 101 T HN 0.362 nan 8.240 nan 0.000 0.435 102 V N 1.156 120.993 119.914 -0.128 0.000 2.295 102 V HA 0.017 4.135 4.120 -0.004 0.000 0.246 102 V C 2.623 178.598 176.094 -0.198 0.000 1.049 102 V CA 1.972 64.165 62.300 -0.178 0.000 1.024 102 V CB -1.763 30.015 31.823 -0.076 0.000 0.648 102 V HN 0.439 nan 8.190 nan 0.000 0.447 103 G N 0.341 109.068 108.800 -0.121 0.000 2.556 103 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.220 103 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.220 103 G C 1.723 176.545 174.900 -0.130 0.000 1.156 103 G CA 2.047 47.086 45.100 -0.102 0.000 0.766 103 G HN 1.029 nan 8.290 nan 0.000 0.583 104 A N 0.782 123.516 122.820 -0.144 0.000 1.898 104 A HA 0.453 4.771 4.320 -0.004 0.000 0.214 104 A C 2.840 180.301 177.584 -0.206 0.000 1.183 104 A CA 1.923 53.877 52.037 -0.138 0.000 0.622 104 A CB -0.772 18.164 19.000 -0.107 0.000 0.824 104 A HN 0.908 nan 8.150 nan 0.000 0.444 105 A N 0.038 122.653 122.820 -0.341 0.000 1.917 105 A HA -0.180 4.138 4.320 -0.004 0.000 0.219 105 A C 2.406 179.637 177.584 -0.589 0.000 1.182 105 A CA 2.762 54.432 52.037 -0.611 0.000 0.633 105 A CB -1.334 16.967 19.000 -1.165 0.000 0.819 105 A HN 0.781 nan 8.150 nan 0.000 0.448 106 T N -5.018 109.271 114.554 -0.441 0.000 3.054 106 T HA 0.397 4.745 4.350 -0.004 0.000 0.259 106 T C 1.435 176.096 174.700 -0.065 0.000 1.092 106 T CA 1.206 63.202 62.100 -0.173 0.000 1.121 106 T CB 0.214 69.039 68.868 -0.072 0.000 0.912 106 T HN 1.761 nan 8.240 nan 0.000 0.489 107 G N 0.074 108.823 108.800 -0.086 0.000 2.168 107 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.197 107 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.197 107 G C 0.722 175.600 174.900 -0.036 0.000 0.997 107 G CA 0.374 45.447 45.100 -0.045 0.000 0.658 107 G HN 0.446 nan 8.290 nan 0.000 0.513 108 E N -0.510 119.663 120.200 -0.044 0.000 2.072 108 E HA 0.223 4.570 4.350 -0.004 0.000 0.190 108 E C 1.314 177.894 176.600 -0.035 0.000 0.982 108 E CA 1.122 57.503 56.400 -0.032 0.000 0.803 108 E CB 0.206 29.886 29.700 -0.033 0.000 0.755 108 E HN 0.705 nan 8.360 nan 0.000 0.453 109 I N 1.676 122.218 120.570 -0.046 0.000 2.339 109 I HA 0.246 4.414 4.170 -0.004 0.000 0.290 109 I C 0.421 176.513 176.117 -0.043 0.000 0.994 109 I CA -0.677 60.598 61.300 -0.042 0.000 1.191 109 I CB 1.694 39.665 38.000 -0.048 0.000 1.343 109 I HN 0.100 nan 8.210 nan 0.000 0.458 110 S N 4.591 120.272 115.700 -0.033 0.000 2.593 110 S HA 0.099 4.566 4.470 -0.004 0.000 0.269 110 S C 1.125 175.706 174.600 -0.031 0.000 1.334 110 S CA -0.660 57.522 58.200 -0.030 0.000 1.015 110 S CB 1.844 65.031 63.200 -0.022 0.000 0.912 110 S HN 0.513 nan 8.310 nan 0.000 0.541 111 V N 2.086 121.982 119.914 -0.031 0.000 2.380 111 V HA -0.183 3.935 4.120 -0.004 0.000 0.251 111 V C 2.316 178.396 176.094 -0.023 0.000 1.063 111 V CA 2.749 65.031 62.300 -0.031 0.000 1.055 111 V CB -1.226 30.578 31.823 -0.031 0.000 0.657 111 V HN 1.009 nan 8.190 nan 0.000 0.455 112 S N 0.111 115.800 115.700 -0.019 0.000 2.382 112 S HA -0.162 4.306 4.470 -0.004 0.000 0.228 112 S C 2.042 176.633 174.600 -0.015 0.000 1.027 112 S CA 1.628 59.819 58.200 -0.014 0.000 0.991 112 S CB -0.335 62.858 63.200 -0.011 0.000 0.823 112 S HN 0.728 nan 8.310 nan 0.000 0.469 113 S N 1.477 117.165 115.700 -0.020 0.000 2.383 113 S HA -0.036 4.432 4.470 -0.004 0.000 0.227 113 S C 2.052 176.637 174.600 -0.026 0.000 1.026 113 S CA 0.944 59.130 58.200 -0.022 0.000 0.981 113 S CB -0.478 62.708 63.200 -0.024 0.000 0.818 113 S HN 0.342 nan 8.310 nan 0.000 0.472 114 V N 2.373 122.271 119.914 -0.027 0.000 2.295 114 V HA -0.223 3.895 4.120 -0.004 0.000 0.246 114 V C 2.757 178.841 176.094 -0.017 0.000 1.049 114 V CA 1.762 64.046 62.300 -0.027 0.000 1.024 114 V CB -1.346 30.459 31.823 -0.030 0.000 0.648 114 V HN 0.552 nan 8.190 nan 0.000 0.447 115 A N 0.437 123.251 122.820 -0.010 0.000 1.908 115 A HA -0.311 4.007 4.320 -0.004 0.000 0.218 115 A C 2.166 179.749 177.584 -0.001 0.000 1.181 115 A CA 2.101 54.140 52.037 0.003 0.000 0.627 115 A CB -0.694 18.309 19.000 0.005 0.000 0.818 115 A HN 0.657 nan 8.150 nan 0.000 0.445 116 D N -0.743 119.651 120.400 -0.011 0.000 2.117 116 D HA -0.115 4.523 4.640 -0.004 0.000 0.198 116 D C 1.794 178.075 176.300 -0.032 0.000 0.982 116 D CA 1.979 55.969 54.000 -0.015 0.000 0.828 116 D CB -0.583 40.208 40.800 -0.014 0.000 0.967 116 D HN 0.316 nan 8.370 nan 0.000 0.464 117 T N 1.010 115.539 114.554 -0.041 0.000 2.708 117 T HA -0.081 4.267 4.350 -0.004 0.000 0.266 117 T C 2.149 176.783 174.700 -0.111 0.000 1.037 117 T CA 1.125 63.183 62.100 -0.070 0.000 1.146 117 T CB -0.275 68.554 68.868 -0.066 0.000 0.865 117 T HN 0.172 nan 8.240 nan 0.000 0.435 118 L N 0.285 121.465 121.223 -0.072 0.000 2.046 118 L HA -0.054 4.284 4.340 -0.004 0.000 0.208 118 L C 2.849 179.689 176.870 -0.050 0.000 1.077 118 L CA 1.291 56.094 54.840 -0.061 0.000 0.747 118 L CB -0.472 41.629 42.059 0.070 0.000 0.896 118 L HN 0.136 nan 8.230 nan 0.000 0.432 119 R N 0.284 120.778 120.500 -0.010 0.000 2.096 119 R HA -0.208 4.130 4.340 -0.004 0.000 0.235 119 R C 2.492 178.779 176.300 -0.022 0.000 1.127 119 R CA 1.530 57.635 56.100 0.008 0.000 0.968 119 R CB -0.120 30.188 30.300 0.014 0.000 0.861 119 R HN 0.218 nan 8.270 nan 0.000 0.440 120 R N -0.087 120.378 120.500 -0.059 0.000 2.066 120 R HA -0.132 4.206 4.340 -0.004 0.000 0.232 120 R C 1.873 178.121 176.300 -0.087 0.000 1.131 120 R CA 1.286 57.352 56.100 -0.058 0.000 0.955 120 R CB -0.210 30.054 30.300 -0.060 0.000 0.851 120 R HN 0.146 nan 8.270 nan 0.000 0.432 121 L N -0.370 120.714 121.223 -0.231 0.000 2.027 121 L HA -0.118 4.220 4.340 -0.004 0.000 0.206 121 L C 1.620 178.350 176.870 -0.232 0.000 1.074 121 L CA 1.815 56.426 54.840 -0.383 0.000 0.745 121 L CB -0.719 40.739 42.059 -1.002 0.000 0.898 121 L HN 0.297 nan 8.230 nan 0.000 0.433 122 Y N -1.825 118.464 120.300 -0.019 0.000 2.430 122 Y HA 0.362 4.910 4.550 -0.004 0.000 0.248 122 Y C 1.533 177.458 175.900 0.042 0.000 1.108 122 Y CA -0.344 57.752 58.100 -0.007 0.000 1.264 122 Y CB 0.146 38.538 38.460 -0.114 0.000 1.172 122 Y HN 0.110 nan 8.280 nan 0.000 0.520 123 G N 0.499 109.390 108.800 0.152 0.000 2.572 123 G HA2 0.277 4.235 3.960 -0.004 0.000 0.261 123 G HA3 0.277 4.235 3.960 -0.004 0.000 0.261 123 G C -0.013 174.934 174.900 0.078 0.000 1.197 123 G CA -0.356 44.802 45.100 0.097 0.000 0.870 123 G HN 0.054 nan 8.290 nan 0.000 0.548 124 S N -0.478 115.256 115.700 0.057 0.000 2.606 124 S HA 0.487 4.955 4.470 -0.004 0.000 0.257 124 S C 1.206 175.826 174.600 0.034 0.000 1.327 124 S CA -0.007 58.219 58.200 0.043 0.000 0.984 124 S CB 0.895 64.114 63.200 0.031 0.000 0.941 124 S HN 1.064 nan 8.310 nan 0.000 0.576 125 A N 0.000 122.836 122.820 0.027 0.000 2.254 125 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 125 A CA 0.000 52.049 52.037 0.021 0.000 0.836 125 A CB 0.000 19.010 19.000 0.016 0.000 0.831 125 A HN 0.000 nan 8.150 nan 0.000 0.486