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 1k9u_1_B DATA FIRST_RESID 3 DATA SEQUENCE DDMERIFKRF DTNGDGKISL SELTDALRTL GSTSADEVQR MMAEIDTDGD DATA SEQUENCE GFIDFNEFIS FCNANPGLMK DVAKVF 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 3 D HA 0.000 nan 4.640 nan 0.000 0.000 3 D C 0.000 176.315 176.300 0.025 0.000 0.000 3 D CA 0.000 54.008 54.000 0.014 0.000 0.000 3 D CB 0.000 40.809 40.800 0.016 0.000 0.000 4 D N 0.418 120.833 120.400 0.026 0.000 2.149 4 D HA -0.178 4.456 4.640 -0.009 0.000 0.198 4 D C 1.957 178.285 176.300 0.047 0.000 0.990 4 D CA 0.830 54.853 54.000 0.038 0.000 0.839 4 D CB 0.028 40.848 40.800 0.034 0.000 0.948 4 D HN 0.398 nan 8.370 nan 0.000 0.460 5 M N 0.719 120.337 119.600 0.030 0.000 2.086 5 M HA -0.173 4.302 4.480 -0.009 0.000 0.261 5 M C 2.124 178.459 176.300 0.058 0.000 1.067 5 M CA 1.510 56.825 55.300 0.026 0.000 1.116 5 M CB 0.086 32.681 32.600 -0.009 0.000 1.348 5 M HN -0.166 nan 8.290 nan 0.000 0.407 6 E N 0.481 120.708 120.200 0.047 0.000 2.110 6 E HA -0.212 4.133 4.350 -0.009 0.000 0.193 6 E C 1.908 178.598 176.600 0.150 0.000 0.988 6 E CA 1.296 57.744 56.400 0.080 0.000 0.804 6 E CB -0.094 29.627 29.700 0.035 0.000 0.745 6 E HN 0.570 nan 8.360 nan 0.000 0.458 7 R N -0.006 120.559 120.500 0.108 0.000 2.092 7 R HA -0.030 4.304 4.340 -0.009 0.000 0.231 7 R C 2.636 179.020 176.300 0.139 0.000 1.119 7 R CA 1.249 57.414 56.100 0.108 0.000 0.970 7 R CB -0.257 30.089 30.300 0.076 0.000 0.864 7 R HN 0.260 nan 8.270 nan 0.000 0.440 8 I N 0.043 120.702 120.570 0.149 0.000 2.252 8 I HA -0.279 3.886 4.170 -0.009 0.000 0.245 8 I C 2.225 178.493 176.117 0.252 0.000 1.102 8 I CA 1.137 62.556 61.300 0.198 0.000 1.385 8 I CB -0.305 37.783 38.000 0.148 0.000 1.064 8 I HN 0.053 nan 8.210 nan 0.000 0.414 9 F N 2.390 122.359 119.950 0.031 0.000 2.091 9 F HA -0.265 4.256 4.527 -0.009 0.000 0.299 9 F C 2.435 178.301 175.800 0.110 0.000 1.103 9 F CA 1.732 59.735 58.000 0.004 0.000 1.228 9 F CB -0.218 38.761 39.000 -0.035 0.000 0.984 9 F HN -0.134 nan 8.300 nan 0.000 0.477 10 K N 0.244 120.737 120.400 0.155 0.000 2.147 10 K HA -0.116 4.199 4.320 -0.009 0.000 0.205 10 K C 2.119 178.725 176.600 0.010 0.000 1.049 10 K CA 0.920 57.237 56.287 0.051 0.000 0.936 10 K CB -0.483 32.083 32.500 0.109 0.000 0.722 10 K HN 0.278 nan 8.250 nan 0.000 0.446 11 R N -0.110 120.442 120.500 0.086 0.000 2.115 11 R HA -0.005 4.329 4.340 -0.009 0.000 0.230 11 R C 2.300 178.604 176.300 0.006 0.000 1.111 11 R CA 0.917 57.050 56.100 0.055 0.000 0.976 11 R CB -0.502 29.853 30.300 0.092 0.000 0.870 11 R HN 0.195 nan 8.270 nan 0.000 0.445 12 F N 0.965 120.814 119.950 -0.169 0.000 2.187 12 F HA -0.064 4.458 4.527 -0.008 0.000 0.295 12 F C 1.115 176.754 175.800 -0.268 0.000 1.091 12 F CA 0.564 58.443 58.000 -0.201 0.000 1.308 12 F CB -0.361 38.505 39.000 -0.224 0.000 1.030 12 F HN -0.088 nan 8.300 nan 0.000 0.487 13 D N 0.105 120.368 120.400 -0.227 0.000 2.551 13 D HA 0.040 4.674 4.640 -0.009 0.000 0.223 13 D C 1.191 177.413 176.300 -0.129 0.000 1.144 13 D CA 0.324 54.158 54.000 -0.276 0.000 1.025 13 D CB 0.095 40.570 40.800 -0.540 0.000 1.085 13 D HN 0.072 nan 8.370 nan 0.000 0.506 14 T N 1.399 115.900 114.554 -0.087 0.000 2.624 14 T HA -0.256 4.088 4.350 -0.009 0.000 0.268 14 T C 1.490 176.167 174.700 -0.038 0.000 1.041 14 T CA 1.760 63.825 62.100 -0.058 0.000 1.159 14 T CB -0.226 68.610 68.868 -0.053 0.000 0.863 14 T HN 0.521 nan 8.240 nan 0.000 0.434 15 N N 1.195 119.876 118.700 -0.032 0.000 2.398 15 N HA 0.149 4.884 4.740 -0.009 0.000 0.188 15 N C 1.236 176.743 175.510 -0.004 0.000 1.122 15 N CA 0.783 53.825 53.050 -0.015 0.000 0.866 15 N CB -0.629 37.852 38.487 -0.009 0.000 0.970 15 N HN 0.523 nan 8.380 nan 0.000 0.462 16 G N 1.908 110.701 108.800 -0.011 0.000 2.321 16 G HA2 -0.318 3.636 3.960 -0.009 0.000 0.287 16 G HA3 -0.318 3.636 3.960 -0.009 0.000 0.287 16 G C 0.216 175.142 174.900 0.043 0.000 1.018 16 G CA 0.668 45.778 45.100 0.017 0.000 0.855 16 G HN 0.693 nan 8.290 nan 0.000 0.507 17 D N -0.954 119.469 120.400 0.038 0.000 2.328 17 D HA 0.346 4.981 4.640 -0.009 0.000 0.221 17 D C 1.738 178.092 176.300 0.090 0.000 1.072 17 D CA 0.369 54.400 54.000 0.052 0.000 0.850 17 D CB -0.489 40.332 40.800 0.035 0.000 0.922 17 D HN 1.475 nan 8.370 nan 0.000 0.516 18 G N -0.097 108.793 108.800 0.151 0.000 2.176 18 G HA2 -0.268 3.686 3.960 -0.009 0.000 0.253 18 G HA3 -0.268 3.686 3.960 -0.009 0.000 0.253 18 G C 0.120 175.223 174.900 0.338 0.000 0.979 18 G CA 0.183 45.439 45.100 0.260 0.000 0.641 18 G HN 0.499 nan 8.290 nan 0.000 0.530 19 K N -0.456 120.073 120.400 0.215 0.000 2.469 19 K HA 0.655 4.969 4.320 -0.009 0.000 0.254 19 K C -0.534 176.106 176.600 0.066 0.000 0.939 19 K CA -0.959 55.441 56.287 0.188 0.000 0.812 19 K CB 2.158 34.724 32.500 0.110 0.000 1.301 19 K HN 0.114 nan 8.250 nan 0.000 0.433 20 I N 2.642 123.253 120.570 0.068 0.000 2.304 20 I HA 0.101 4.265 4.170 -0.009 0.000 0.291 20 I C 0.637 176.778 176.117 0.039 0.000 1.018 20 I CA -0.214 61.091 61.300 0.009 0.000 1.260 20 I CB 1.330 39.345 38.000 0.026 0.000 1.390 20 I HN 0.663 nan 8.210 nan 0.000 0.475 21 S N 5.615 121.329 115.700 0.023 0.000 2.686 21 S HA 0.266 4.731 4.470 -0.009 0.000 0.270 21 S C 0.809 175.426 174.600 0.027 0.000 1.194 21 S CA -0.716 57.498 58.200 0.024 0.000 0.990 21 S CB 1.384 64.591 63.200 0.012 0.000 1.029 21 S HN 0.577 nan 8.310 nan 0.000 0.560 22 L N 1.221 122.456 121.223 0.021 0.000 2.046 22 L HA 0.007 4.341 4.340 -0.009 0.000 0.208 22 L C 2.470 179.348 176.870 0.012 0.000 1.077 22 L CA 2.050 56.902 54.840 0.019 0.000 0.747 22 L CB -1.398 40.670 42.059 0.014 0.000 0.896 22 L HN 0.822 nan 8.230 nan 0.000 0.432 23 S N -0.441 115.261 115.700 0.005 0.000 2.368 23 S HA -0.179 4.286 4.470 -0.009 0.000 0.225 23 S C 1.764 176.356 174.600 -0.015 0.000 1.030 23 S CA 1.486 59.682 58.200 -0.006 0.000 0.999 23 S CB -0.320 62.875 63.200 -0.008 0.000 0.844 23 S HN 0.558 nan 8.310 nan 0.000 0.459 24 E N 0.608 120.802 120.200 -0.010 0.000 2.072 24 E HA -0.120 4.224 4.350 -0.009 0.000 0.191 24 E C 2.089 178.679 176.600 -0.015 0.000 0.985 24 E CA 0.859 57.244 56.400 -0.024 0.000 0.801 24 E CB -0.219 29.472 29.700 -0.016 0.000 0.750 24 E HN 0.265 nan 8.360 nan 0.000 0.452 25 L N 0.994 122.242 121.223 0.042 0.000 2.027 25 L HA -0.134 4.200 4.340 -0.009 0.000 0.206 25 L C 2.183 179.064 176.870 0.018 0.000 1.074 25 L CA 1.928 56.824 54.840 0.093 0.000 0.745 25 L CB -0.746 41.380 42.059 0.111 0.000 0.898 25 L HN 0.008 nan 8.230 nan 0.000 0.433 26 T N -0.275 114.280 114.554 0.002 0.000 2.684 26 T HA -0.170 4.175 4.350 -0.009 0.000 0.267 26 T C 1.476 176.150 174.700 -0.042 0.000 1.036 26 T CA 1.623 63.716 62.100 -0.011 0.000 1.148 26 T CB -0.418 68.446 68.868 -0.006 0.000 0.863 26 T HN 0.399 nan 8.240 nan 0.000 0.436 27 D N 1.290 121.653 120.400 -0.062 0.000 2.144 27 D HA 0.011 4.645 4.640 -0.009 0.000 0.199 27 D C 2.313 178.522 176.300 -0.151 0.000 0.984 27 D CA 1.119 55.066 54.000 -0.089 0.000 0.834 27 D CB -0.429 40.320 40.800 -0.085 0.000 0.955 27 D HN 0.427 nan 8.370 nan 0.000 0.465 28 A N 0.587 123.264 122.820 -0.238 0.000 1.930 28 A HA -0.069 4.246 4.320 -0.009 0.000 0.217 28 A C 2.357 179.779 177.584 -0.270 0.000 1.175 28 A CA 0.674 52.445 52.037 -0.443 0.000 0.627 28 A CB -0.673 17.714 19.000 -1.023 0.000 0.815 28 A HN 0.185 nan 8.150 nan 0.000 0.443 29 L N -0.882 120.263 121.223 -0.131 0.000 2.083 29 L HA -0.167 4.168 4.340 -0.009 0.000 0.209 29 L C 2.778 179.627 176.870 -0.035 0.000 1.083 29 L CA 0.866 55.681 54.840 -0.041 0.000 0.752 29 L CB -0.457 41.605 42.059 0.004 0.000 0.899 29 L HN 0.303 nan 8.230 nan 0.000 0.433 30 R N -0.431 120.039 120.500 -0.049 0.000 2.105 30 R HA -0.125 4.209 4.340 -0.009 0.000 0.239 30 R C 2.173 178.449 176.300 -0.041 0.000 1.135 30 R CA 1.786 57.866 56.100 -0.034 0.000 0.967 30 R CB -1.062 29.214 30.300 -0.040 0.000 0.861 30 R HN 0.371 nan 8.270 nan 0.000 0.442 31 T N 1.816 116.327 114.554 -0.072 0.000 2.812 31 T HA -0.006 4.338 4.350 -0.009 0.000 0.264 31 T C 2.020 176.696 174.700 -0.041 0.000 1.042 31 T CA 0.722 62.781 62.100 -0.068 0.000 1.140 31 T CB -0.116 68.686 68.868 -0.110 0.000 0.870 31 T HN 0.130 nan 8.240 nan 0.000 0.445 32 L N 0.691 121.892 121.223 -0.036 0.000 2.191 32 L HA 0.003 4.337 4.340 -0.009 0.000 0.212 32 L C 2.608 179.490 176.870 0.020 0.000 1.103 32 L CA 1.064 55.907 54.840 0.004 0.000 0.769 32 L CB -0.460 41.617 42.059 0.030 0.000 0.908 32 L HN 0.342 nan 8.230 nan 0.000 0.438 33 G N -2.077 106.732 108.800 0.016 0.000 2.985 33 G HA2 -0.031 3.924 3.960 -0.009 0.000 0.209 33 G HA3 -0.031 3.924 3.960 -0.009 0.000 0.209 33 G C 0.960 175.866 174.900 0.010 0.000 1.165 33 G CA 0.089 45.203 45.100 0.024 0.000 0.776 33 G HN 0.289 nan 8.290 nan 0.000 0.541 34 S N 0.816 116.516 115.700 -0.000 0.000 2.651 34 S HA 0.164 4.628 4.470 -0.009 0.000 0.246 34 S C 0.810 175.407 174.600 -0.005 0.000 1.039 34 S CA -0.381 57.815 58.200 -0.005 0.000 1.013 34 S CB 0.263 63.456 63.200 -0.012 0.000 0.861 34 S HN 0.479 nan 8.310 nan 0.000 0.485 35 T N 1.390 115.944 114.554 -0.001 0.000 2.900 35 T HA 0.372 4.716 4.350 -0.009 0.000 0.307 35 T C 0.624 175.322 174.700 -0.004 0.000 1.065 35 T CA -0.599 61.501 62.100 -0.000 0.000 1.105 35 T CB 0.794 69.666 68.868 0.006 0.000 0.979 35 T HN 0.272 nan 8.240 nan 0.000 0.544 36 S N 1.222 116.919 115.700 -0.005 0.000 2.614 36 S HA 0.515 4.979 4.470 -0.009 0.000 0.265 36 S C 1.775 176.369 174.600 -0.010 0.000 1.303 36 S CA -0.577 57.618 58.200 -0.007 0.000 1.000 36 S CB 0.605 63.801 63.200 -0.007 0.000 0.935 36 S HN 1.090 nan 8.310 nan 0.000 0.551 37 A N 1.141 123.953 122.820 -0.014 0.000 1.908 37 A HA -0.138 4.176 4.320 -0.009 0.000 0.218 37 A C 1.748 179.320 177.584 -0.020 0.000 1.181 37 A CA 1.913 53.939 52.037 -0.019 0.000 0.627 37 A CB -1.140 17.847 19.000 -0.021 0.000 0.818 37 A HN 0.879 nan 8.150 nan 0.000 0.445 38 D N -0.433 119.957 120.400 -0.016 0.000 2.178 38 D HA -0.095 4.539 4.640 -0.009 0.000 0.202 38 D C 1.891 178.184 176.300 -0.011 0.000 0.974 38 D CA 1.257 55.249 54.000 -0.014 0.000 0.841 38 D CB -0.350 40.444 40.800 -0.010 0.000 0.953 38 D HN 0.672 nan 8.370 nan 0.000 0.478 39 E N 0.137 120.333 120.200 -0.006 0.000 2.150 39 E HA -0.082 4.263 4.350 -0.009 0.000 0.193 39 E C 2.205 178.803 176.600 -0.004 0.000 0.985 39 E CA 0.408 56.807 56.400 -0.000 0.000 0.814 39 E CB 0.246 29.949 29.700 0.005 0.000 0.752 39 E HN 0.090 nan 8.360 nan 0.000 0.466 40 V N 1.382 121.289 119.914 -0.012 0.000 2.427 40 V HA -0.252 3.862 4.120 -0.009 0.000 0.248 40 V C 2.249 178.324 176.094 -0.032 0.000 1.051 40 V CA 1.619 63.907 62.300 -0.019 0.000 1.048 40 V CB -0.461 31.347 31.823 -0.025 0.000 0.666 40 V HN 0.245 nan 8.190 nan 0.000 0.456 41 Q N -0.247 119.533 119.800 -0.034 0.000 2.124 41 Q HA -0.208 4.127 4.340 -0.009 0.000 0.202 41 Q C 2.509 178.491 176.000 -0.031 0.000 0.977 41 Q CA 1.533 57.311 55.803 -0.042 0.000 0.850 41 Q CB -0.169 28.545 28.738 -0.039 0.000 0.901 41 Q HN 0.593 nan 8.270 nan 0.000 0.429 42 R N -0.103 120.387 120.500 -0.017 0.000 2.092 42 R HA -0.055 4.279 4.340 -0.009 0.000 0.231 42 R C 2.245 178.542 176.300 -0.006 0.000 1.119 42 R CA 1.287 57.383 56.100 -0.006 0.000 0.970 42 R CB -0.115 30.188 30.300 0.004 0.000 0.864 42 R HN 0.275 nan 8.270 nan 0.000 0.440 43 M N -0.430 119.163 119.600 -0.012 0.000 2.175 43 M HA -0.132 4.343 4.480 -0.009 0.000 0.264 43 M C 2.309 178.575 176.300 -0.056 0.000 1.063 43 M CA 1.320 56.607 55.300 -0.023 0.000 1.119 43 M CB -0.175 32.414 32.600 -0.019 0.000 1.377 43 M HN 0.130 nan 8.290 nan 0.000 0.415 44 M N 1.049 120.616 119.600 -0.056 0.000 2.108 44 M HA -0.097 4.377 4.480 -0.009 0.000 0.261 44 M C 2.171 178.441 176.300 -0.050 0.000 1.066 44 M CA 2.169 57.428 55.300 -0.068 0.000 1.107 44 M CB -0.643 31.910 32.600 -0.079 0.000 1.356 44 M HN 0.194 nan 8.290 nan 0.000 0.406 45 A N -0.685 122.116 122.820 -0.032 0.000 1.978 45 A HA -0.211 4.104 4.320 -0.009 0.000 0.220 45 A C 2.039 179.625 177.584 0.003 0.000 1.170 45 A CA 2.132 54.161 52.037 -0.012 0.000 0.636 45 A CB -0.968 18.028 19.000 -0.006 0.000 0.810 45 A HN 0.659 nan 8.150 nan 0.000 0.448 46 E N -0.170 120.031 120.200 0.002 0.000 2.106 46 E HA -0.083 4.262 4.350 -0.009 0.000 0.192 46 E C 1.605 178.228 176.600 0.040 0.000 0.984 46 E CA 1.392 57.814 56.400 0.038 0.000 0.806 46 E CB -0.247 29.489 29.700 0.060 0.000 0.750 46 E HN 0.622 nan 8.360 nan 0.000 0.458 47 I N -0.274 120.263 120.570 -0.055 0.000 3.265 47 I HA 0.013 4.178 4.170 -0.009 0.000 0.282 47 I C 0.183 176.304 176.117 0.006 0.000 1.207 47 I CA 0.126 61.379 61.300 -0.078 0.000 1.449 47 I CB 0.355 38.148 38.000 -0.345 0.000 1.121 47 I HN -0.058 nan 8.210 nan 0.000 0.442 48 D N 0.956 121.359 120.400 0.005 0.000 2.545 48 D HA -0.038 4.597 4.640 -0.009 0.000 0.227 48 D C 1.499 177.825 176.300 0.044 0.000 1.150 48 D CA 0.419 54.439 54.000 0.033 0.000 1.046 48 D CB 0.338 41.148 40.800 0.018 0.000 1.098 48 D HN 0.353 nan 8.370 nan 0.000 0.502 49 T N -0.432 114.157 114.554 0.057 0.000 2.915 49 T HA -0.215 4.130 4.350 -0.009 0.000 0.269 49 T C 1.190 175.919 174.700 0.049 0.000 1.071 49 T CA 1.035 63.168 62.100 0.054 0.000 1.132 49 T CB -0.156 68.747 68.868 0.059 0.000 0.878 49 T HN 0.355 nan 8.240 nan 0.000 0.479 50 D N 0.876 121.310 120.400 0.056 0.000 2.340 50 D HA 0.242 4.876 4.640 -0.009 0.000 0.220 50 D C 1.583 177.916 176.300 0.054 0.000 1.039 50 D CA 0.331 54.363 54.000 0.053 0.000 0.866 50 D CB -0.931 39.903 40.800 0.057 0.000 0.913 50 D HN 0.549 nan 8.370 nan 0.000 0.523 51 G N 1.820 110.652 108.800 0.053 0.000 2.203 51 G HA2 -0.335 3.619 3.960 -0.009 0.000 0.263 51 G HA3 -0.335 3.619 3.960 -0.009 0.000 0.263 51 G C 0.547 175.484 174.900 0.063 0.000 1.012 51 G CA 0.660 45.788 45.100 0.046 0.000 0.749 51 G HN 0.577 nan 8.290 nan 0.000 0.512 52 D N -0.867 119.595 120.400 0.104 0.000 2.340 52 D HA 0.348 4.983 4.640 -0.009 0.000 0.220 52 D C 1.807 178.236 176.300 0.216 0.000 1.039 52 D CA 0.569 54.668 54.000 0.165 0.000 0.866 52 D CB -0.525 40.391 40.800 0.193 0.000 0.913 52 D HN 1.512 nan 8.370 nan 0.000 0.523 53 G N -0.906 107.935 108.800 0.068 0.000 2.176 53 G HA2 -0.215 3.740 3.960 -0.009 0.000 0.253 53 G HA3 -0.215 3.740 3.960 -0.009 0.000 0.253 53 G C -0.112 174.538 174.900 -0.417 0.000 0.979 53 G CA 0.220 45.218 45.100 -0.170 0.000 0.641 53 G HN 0.329 nan 8.290 nan 0.000 0.530 54 F N -0.562 119.388 119.950 0.001 0.000 2.620 54 F HA 0.750 5.271 4.527 -0.010 0.000 0.320 54 F C 0.385 176.190 175.800 0.008 0.000 1.069 54 F CA -1.429 56.571 58.000 -0.001 0.000 0.953 54 F CB 1.377 40.377 39.000 0.001 0.000 1.322 54 F HN -0.073 nan 8.300 nan 0.000 0.479 55 I N 2.224 122.920 120.570 0.210 0.000 2.328 55 I HA 0.228 4.392 4.170 -0.009 0.000 0.287 55 I C -0.819 175.395 176.117 0.163 0.000 1.012 55 I CA -0.665 60.721 61.300 0.144 0.000 1.195 55 I CB 0.614 38.667 38.000 0.089 0.000 1.350 55 I HN 0.542 nan 8.210 nan 0.000 0.464 56 D N 4.704 125.204 120.400 0.166 0.000 2.466 56 D HA 0.068 4.702 4.640 -0.009 0.000 0.262 56 D C 0.832 177.294 176.300 0.269 0.000 1.177 56 D CA -0.509 53.594 54.000 0.172 0.000 1.035 56 D CB 0.681 41.559 40.800 0.131 0.000 1.105 56 D HN 0.316 nan 8.370 nan 0.000 0.551 57 F N 0.395 120.401 119.950 0.094 0.000 2.171 57 F HA -0.133 4.391 4.527 -0.006 0.000 0.300 57 F C 1.692 177.596 175.800 0.174 0.000 1.090 57 F CA 1.202 59.292 58.000 0.150 0.000 1.293 57 F CB -0.541 38.519 39.000 0.101 0.000 1.013 57 F HN 0.223 nan 8.300 nan 0.000 0.486 58 N N 0.707 119.485 118.700 0.130 0.000 2.069 58 N HA -0.188 4.547 4.740 -0.009 0.000 0.191 58 N C 1.794 177.315 175.510 0.019 0.000 1.031 58 N CA 1.797 54.854 53.050 0.012 0.000 0.852 58 N CB -0.547 37.971 38.487 0.051 0.000 1.018 58 N HN 0.463 nan 8.380 nan 0.000 0.423 59 E N -0.341 119.917 120.200 0.096 0.000 2.106 59 E HA -0.135 4.209 4.350 -0.009 0.000 0.192 59 E C 1.591 178.289 176.600 0.164 0.000 0.984 59 E CA 0.521 56.991 56.400 0.117 0.000 0.806 59 E CB -0.182 29.594 29.700 0.126 0.000 0.750 59 E HN 0.252 nan 8.360 nan 0.000 0.458 60 F N 1.423 121.392 119.950 0.031 0.000 2.146 60 F HA -0.134 4.390 4.527 -0.005 0.000 0.298 60 F C 1.920 177.724 175.800 0.007 0.000 1.096 60 F CA 1.168 59.202 58.000 0.056 0.000 1.275 60 F CB -0.144 38.922 39.000 0.109 0.000 1.008 60 F HN -0.094 nan 8.300 nan 0.000 0.480 61 I N -0.867 119.562 120.570 -0.235 0.000 2.179 61 I HA -0.333 3.831 4.170 -0.009 0.000 0.242 61 I C 2.746 178.735 176.117 -0.213 0.000 1.088 61 I CA 1.589 62.678 61.300 -0.352 0.000 1.357 61 I CB -0.832 36.925 38.000 -0.406 0.000 1.051 61 I HN 0.191 nan 8.210 nan 0.000 0.409 62 S N 0.615 116.253 115.700 -0.104 0.000 2.370 62 S HA -0.248 4.217 4.470 -0.009 0.000 0.226 62 S C 2.068 176.647 174.600 -0.036 0.000 1.033 62 S CA 1.500 59.670 58.200 -0.050 0.000 1.011 62 S CB -0.446 62.760 63.200 0.009 0.000 0.852 62 S HN 0.415 nan 8.310 nan 0.000 0.457 63 F N 1.539 121.403 119.950 -0.143 0.000 2.134 63 F HA -0.086 4.437 4.527 -0.006 0.000 0.299 63 F C 2.545 178.229 175.800 -0.194 0.000 1.097 63 F CA 1.351 59.273 58.000 -0.130 0.000 1.264 63 F CB -0.799 38.149 39.000 -0.086 0.000 1.001 63 F HN 0.312 nan 8.300 nan 0.000 0.479 64 C N 0.593 119.752 119.300 -0.235 0.000 2.429 64 C HA -0.172 4.283 4.460 -0.009 0.000 0.277 64 C C 2.564 177.406 174.990 -0.247 0.000 1.262 64 C CA 1.230 60.065 59.018 -0.306 0.000 1.733 64 C CB -1.395 26.097 27.740 -0.413 0.000 2.010 64 C HN 0.505 nan 8.230 nan 0.000 0.483 65 N N 1.317 119.892 118.700 -0.208 0.000 2.223 65 N HA -0.070 4.664 4.740 -0.009 0.000 0.185 65 N C 1.689 177.096 175.510 -0.172 0.000 1.016 65 N CA 1.627 54.582 53.050 -0.159 0.000 0.863 65 N CB -0.427 37.986 38.487 -0.123 0.000 0.983 65 N HN 0.573 nan 8.380 nan 0.000 0.429 66 A N -0.031 122.654 122.820 -0.225 0.000 2.123 66 A HA 0.089 4.404 4.320 -0.009 0.000 0.214 66 A C 0.509 177.913 177.584 -0.300 0.000 1.152 66 A CA 0.428 52.322 52.037 -0.239 0.000 0.728 66 A CB 0.125 18.977 19.000 -0.247 0.000 0.814 66 A HN 0.170 nan 8.150 nan 0.000 0.464 67 N N 0.243 118.718 118.700 -0.375 0.000 2.790 67 N HA 0.159 4.893 4.740 -0.009 0.000 0.256 67 N C -2.463 172.916 175.510 -0.218 0.000 1.409 67 N CA -0.967 51.878 53.050 -0.341 0.000 0.799 67 N CB 1.364 39.513 38.487 -0.563 0.000 1.170 67 N HN 0.178 nan 8.380 nan 0.000 0.507 68 P HA -0.126 nan 4.420 nan 0.000 0.221 68 P C 1.359 178.614 177.300 -0.074 0.000 1.145 68 P CA 1.008 64.045 63.100 -0.104 0.000 0.795 68 P CB 0.285 31.934 31.700 -0.085 0.000 0.775 69 G N 0.034 108.789 108.800 -0.075 0.000 2.534 69 G HA2 -0.176 3.778 3.960 -0.009 0.000 0.217 69 G HA3 -0.176 3.778 3.960 -0.009 0.000 0.217 69 G C 1.432 176.319 174.900 -0.022 0.000 1.128 69 G CA 0.118 45.191 45.100 -0.045 0.000 0.784 69 G HN 0.223 nan 8.290 nan 0.000 0.542 70 L N 0.163 121.374 121.223 -0.019 0.000 2.017 70 L HA 0.071 4.405 4.340 -0.009 0.000 0.208 70 L C 2.534 179.437 176.870 0.056 0.000 1.073 70 L CA 1.720 56.588 54.840 0.047 0.000 0.745 70 L CB -0.242 41.871 42.059 0.090 0.000 0.894 70 L HN 0.093 nan 8.230 nan 0.000 0.432 71 M N -1.040 118.576 119.600 0.028 0.000 2.394 71 M HA -0.059 4.416 4.480 -0.009 0.000 0.266 71 M C 2.214 178.531 176.300 0.029 0.000 1.098 71 M CA 1.177 56.509 55.300 0.053 0.000 1.149 71 M CB -0.837 31.786 32.600 0.037 0.000 1.369 71 M HN 0.278 nan 8.290 nan 0.000 0.450 72 K N 0.012 120.414 120.400 0.003 0.000 2.167 72 K HA -0.116 4.198 4.320 -0.009 0.000 0.203 72 K C 0.755 177.350 176.600 -0.009 0.000 1.052 72 K CA 1.216 57.501 56.287 -0.003 0.000 0.956 72 K CB 0.423 32.914 32.500 -0.014 0.000 0.735 72 K HN 0.168 nan 8.250 nan 0.000 0.451 73 D N -0.668 119.722 120.400 -0.015 0.000 3.105 73 D HA -0.032 4.602 4.640 -0.009 0.000 0.291 73 D C 1.904 178.177 176.300 -0.047 0.000 1.218 73 D CA 0.498 54.483 54.000 -0.024 0.000 1.029 73 D CB -0.386 40.401 40.800 -0.022 0.000 1.207 73 D HN -0.085 nan 8.370 nan 0.000 0.437 74 V N 2.104 121.990 119.914 -0.048 0.000 2.287 74 V HA -0.204 3.911 4.120 -0.009 0.000 0.248 74 V C 2.549 178.495 176.094 -0.246 0.000 1.053 74 V CA 2.090 64.326 62.300 -0.108 0.000 1.027 74 V CB -0.948 30.851 31.823 -0.040 0.000 0.646 74 V HN 0.224 nan 8.190 nan 0.000 0.447 75 A N -0.432 122.309 122.820 -0.132 0.000 2.019 75 A HA -0.188 4.127 4.320 -0.009 0.000 0.219 75 A C 2.121 179.630 177.584 -0.125 0.000 1.164 75 A CA 1.357 53.325 52.037 -0.114 0.000 0.644 75 A CB -0.401 18.671 19.000 0.120 0.000 0.805 75 A HN 0.418 nan 8.150 nan 0.000 0.449 76 K N -0.085 120.263 120.400 -0.087 0.000 2.442 76 K HA -0.048 4.267 4.320 -0.009 0.000 0.199 76 K C 1.743 178.295 176.600 -0.080 0.000 1.044 76 K CA 0.859 57.118 56.287 -0.047 0.000 0.941 76 K CB -0.701 31.781 32.500 -0.031 0.000 0.759 76 K HN 0.408 nan 8.250 nan 0.000 0.472 77 V N 0.959 120.745 119.914 -0.213 0.000 2.283 77 V HA -0.138 3.977 4.120 -0.009 0.000 0.243 77 V C 1.154 177.192 176.094 -0.094 0.000 1.039 77 V CA 1.067 63.235 62.300 -0.221 0.000 1.016 77 V CB -0.304 31.281 31.823 -0.396 0.000 0.650 77 V HN -0.005 nan 8.190 nan 0.000 0.449 78 F N 0.000 119.978 119.950 0.047 0.000 2.286 78 F HA 0.000 4.521 4.527 -0.010 0.000 0.279 78 F CA 0.000 58.024 58.000 0.041 0.000 1.383 78 F CB 0.000 39.028 39.000 0.047 0.000 1.145 78 F HN 0.000 nan 8.300 nan 0.000 0.574